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 2r9l_1_B DATA FIRST_RESID 8 DATA SEQUENCE RVTLTNADKV LYPATGTTKS DIFDYYAGVA EVMLGHIAGR PATRKRWPNG DATA SEQUENCE VDQPAFFEKQ LALSAPPWLS RATVAHRSGT TTYPIIDSAT GLAWIAQQAA DATA SEQUENCE LEVHVPQWRF VAEPGSGELN PGPATRLVFD LDPGEGVMMA QLAEVARAVR DATA SEQUENCE DLLADIGLVT FPVTSGSKGL HLYTPLDEPV SSRGATVLAK RVAQRLEQAM DATA SEQUENCE PALVTSTMTK SLRAGKVFVD WSQNSGSKTT IAPYSLRGRT HPTVAAPRTW DATA SEQUENCE AELDDPALRQ LSYDEVLTRI ARDGDLLERL DA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.477 176.300 0.295 0.000 0.893 8 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 8 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 9 V N 1.469 121.539 119.914 0.261 0.000 2.697 9 V HA 0.361 4.481 4.120 0.001 0.000 0.300 9 V C -1.033 175.202 176.094 0.235 0.000 1.115 9 V CA -0.645 61.860 62.300 0.342 0.000 0.912 9 V CB 1.879 33.982 31.823 0.466 0.000 1.024 9 V HN 0.675 nan 8.190 nan 0.000 0.431 10 T N 5.708 120.366 114.554 0.174 0.000 2.767 10 T HA 0.507 4.858 4.350 0.001 0.000 0.288 10 T C -0.335 174.381 174.700 0.026 0.000 0.963 10 T CA -0.187 61.957 62.100 0.073 0.000 1.019 10 T CB 1.112 70.015 68.868 0.057 0.000 0.923 10 T HN 0.446 nan 8.240 nan 0.000 0.468 11 L N 5.454 126.607 121.223 -0.117 0.000 2.313 11 L HA 0.454 4.795 4.340 0.001 0.000 0.282 11 L C 0.628 177.434 176.870 -0.107 0.000 1.092 11 L CA 0.191 54.917 54.840 -0.190 0.000 0.831 11 L CB 0.292 42.023 42.059 -0.546 0.000 1.159 11 L HN 0.775 nan 8.230 nan 0.000 0.442 12 T N 0.993 115.517 114.554 -0.050 0.000 2.940 12 T HA 0.436 4.787 4.350 0.001 0.000 0.288 12 T C 0.180 174.864 174.700 -0.028 0.000 1.033 12 T CA -0.726 61.356 62.100 -0.030 0.000 1.033 12 T CB 1.070 69.936 68.868 -0.003 0.000 1.079 12 T HN 0.635 nan 8.240 nan 0.000 0.496 13 N N -0.128 118.559 118.700 -0.021 0.000 2.725 13 N HA -0.206 4.535 4.740 0.001 0.000 0.251 13 N C 1.164 176.663 175.510 -0.019 0.000 1.031 13 N CA 0.735 53.777 53.050 -0.013 0.000 0.720 13 N CB -1.376 37.110 38.487 -0.002 0.000 0.930 13 N HN 0.957 nan 8.380 nan 0.000 0.543 14 A N 0.290 123.087 122.820 -0.037 0.000 1.883 14 A HA -0.188 4.133 4.320 0.001 0.000 0.217 14 A C 1.629 179.204 177.584 -0.014 0.000 1.186 14 A CA 1.758 53.769 52.037 -0.044 0.000 0.624 14 A CB -0.039 18.920 19.000 -0.068 0.000 0.822 14 A HN 0.349 nan 8.150 nan 0.000 0.444 15 D N -0.646 119.748 120.400 -0.010 0.000 2.340 15 D HA 0.048 4.689 4.640 0.001 0.000 0.220 15 D C 0.606 176.910 176.300 0.006 0.000 1.039 15 D CA 0.282 54.282 54.000 0.000 0.000 0.866 15 D CB -0.092 40.708 40.800 -0.001 0.000 0.913 15 D HN 0.499 nan 8.370 nan 0.000 0.523 16 K N 1.334 121.737 120.400 0.006 0.000 2.416 16 K HA 0.137 4.458 4.320 0.001 0.000 0.283 16 K C -0.444 176.166 176.600 0.016 0.000 1.037 16 K CA -0.198 56.095 56.287 0.009 0.000 0.995 16 K CB 0.785 33.290 32.500 0.008 0.000 0.938 16 K HN -0.277 nan 8.250 nan 0.000 0.475 17 V N 7.504 127.426 119.914 0.014 0.000 2.427 17 V HA 0.042 4.163 4.120 0.001 0.000 0.268 17 V C 1.131 177.229 176.094 0.006 0.000 1.046 17 V CA -0.129 62.185 62.300 0.022 0.000 0.970 17 V CB 0.952 32.786 31.823 0.019 0.000 1.001 17 V HN 0.840 nan 8.190 nan 0.000 0.476 18 L N 4.271 125.504 121.223 0.017 0.000 2.513 18 L HA 0.243 4.584 4.340 0.001 0.000 0.222 18 L C -0.078 176.616 176.870 -0.293 0.000 1.096 18 L CA 0.586 55.362 54.840 -0.106 0.000 0.857 18 L CB 0.108 42.104 42.059 -0.106 0.000 1.026 18 L HN 0.581 nan 8.230 nan 0.000 0.469 19 Y N -0.335 119.899 120.300 -0.110 0.000 2.805 19 Y HA 0.278 4.829 4.550 0.001 0.000 0.339 19 Y C -1.694 174.139 175.900 -0.112 0.000 1.012 19 Y CA -1.942 56.075 58.100 -0.138 0.000 1.262 19 Y CB 0.687 39.056 38.460 -0.151 0.000 1.100 19 Y HN -0.099 nan 8.280 nan 0.000 0.559 20 P HA -0.263 nan 4.420 nan 0.000 0.217 20 P C 1.373 178.656 177.300 -0.028 0.000 1.148 20 P CA 1.942 65.030 63.100 -0.020 0.000 0.828 20 P CB 0.410 32.087 31.700 -0.038 0.000 0.783 21 A N -0.894 121.887 122.820 -0.065 0.000 1.968 21 A HA -0.088 4.233 4.320 0.001 0.000 0.217 21 A C 1.969 179.502 177.584 -0.085 0.000 1.169 21 A CA 2.129 54.097 52.037 -0.114 0.000 0.638 21 A CB -1.378 17.462 19.000 -0.267 0.000 0.812 21 A HN 0.349 nan 8.150 nan 0.000 0.446 22 T N -5.847 108.675 114.554 -0.054 0.000 3.040 22 T HA 0.436 4.787 4.350 0.001 0.000 0.266 22 T C 1.266 175.974 174.700 0.015 0.000 1.005 22 T CA 1.030 63.120 62.100 -0.016 0.000 0.906 22 T CB 0.376 69.234 68.868 -0.017 0.000 1.082 22 T HN 1.633 nan 8.240 nan 0.000 0.531 23 G N 1.772 110.587 108.800 0.025 0.000 2.143 23 G HA2 -0.258 3.703 3.960 0.001 0.000 0.248 23 G HA3 -0.258 3.703 3.960 0.001 0.000 0.248 23 G C 0.106 175.032 174.900 0.043 0.000 0.991 23 G CA 0.176 45.294 45.100 0.031 0.000 0.689 23 G HN 0.681 nan 8.290 nan 0.000 0.522 24 T N 2.084 116.673 114.554 0.057 0.000 2.784 24 T HA 0.470 4.821 4.350 0.001 0.000 0.291 24 T C 1.090 175.830 174.700 0.067 0.000 0.942 24 T CA 0.778 62.893 62.100 0.026 0.000 1.161 24 T CB 0.968 69.762 68.868 -0.123 0.000 0.885 24 T HN 0.852 nan 8.240 nan 0.000 0.534 25 T N 1.035 115.603 114.554 0.024 0.000 2.884 25 T HA 0.412 4.763 4.350 0.001 0.000 0.277 25 T C 1.368 176.089 174.700 0.034 0.000 0.976 25 T CA -1.042 61.077 62.100 0.033 0.000 0.956 25 T CB 1.223 70.105 68.868 0.023 0.000 1.113 25 T HN 0.409 nan 8.240 nan 0.000 0.554 26 K N 0.070 120.495 120.400 0.042 0.000 2.097 26 K HA -0.094 4.227 4.320 0.001 0.000 0.206 26 K C 2.554 179.210 176.600 0.093 0.000 1.049 26 K CA 1.325 57.651 56.287 0.065 0.000 0.933 26 K CB -0.444 32.083 32.500 0.045 0.000 0.717 26 K HN 0.571 nan 8.250 nan 0.000 0.442 27 S N 1.172 116.904 115.700 0.053 0.000 2.383 27 S HA -0.148 4.323 4.470 0.001 0.000 0.227 27 S C 1.381 176.050 174.600 0.116 0.000 1.026 27 S CA 1.381 59.625 58.200 0.074 0.000 0.981 27 S CB -0.166 63.045 63.200 0.019 0.000 0.818 27 S HN 0.189 nan 8.310 nan 0.000 0.472 28 D N 1.620 122.042 120.400 0.037 0.000 2.092 28 D HA -0.093 4.547 4.640 0.001 0.000 0.193 28 D C 2.051 178.289 176.300 -0.104 0.000 0.994 28 D CA 1.141 55.115 54.000 -0.044 0.000 0.828 28 D CB -0.418 40.297 40.800 -0.141 0.000 0.963 28 D HN 0.352 nan 8.370 nan 0.000 0.450 29 I N 0.640 121.155 120.570 -0.092 0.000 2.151 29 I HA -0.248 3.923 4.170 0.001 0.000 0.243 29 I C 2.422 178.618 176.117 0.131 0.000 1.080 29 I CA 0.862 62.127 61.300 -0.057 0.000 1.339 29 I CB -1.395 36.642 38.000 0.062 0.000 1.039 29 I HN -0.034 nan 8.210 nan 0.000 0.409 30 F N 2.266 122.255 119.950 0.065 0.000 2.095 30 F HA -0.278 4.250 4.527 0.001 0.000 0.298 30 F C 2.246 178.102 175.800 0.094 0.000 1.104 30 F CA 1.989 60.056 58.000 0.111 0.000 1.232 30 F CB -0.232 38.813 39.000 0.075 0.000 0.987 30 F HN 0.109 nan 8.300 nan 0.000 0.475 31 D N -0.980 119.563 120.400 0.239 0.000 2.117 31 D HA -0.237 4.404 4.640 0.001 0.000 0.197 31 D C 1.928 178.247 176.300 0.031 0.000 0.987 31 D CA 1.568 55.644 54.000 0.125 0.000 0.829 31 D CB -0.855 40.035 40.800 0.150 0.000 0.961 31 D HN 0.466 nan 8.370 nan 0.000 0.460 32 Y N 0.376 120.612 120.300 -0.107 0.000 2.128 32 Y HA -0.319 4.232 4.550 0.001 0.000 0.284 32 Y C 1.973 177.779 175.900 -0.158 0.000 1.154 32 Y CA 1.579 59.578 58.100 -0.168 0.000 1.149 32 Y CB -0.595 37.638 38.460 -0.379 0.000 0.976 32 Y HN -0.048 nan 8.280 nan 0.000 0.505 33 Y N -0.063 120.111 120.300 -0.210 0.000 2.293 33 Y HA -0.049 4.502 4.550 0.001 0.000 0.291 33 Y C 2.643 178.345 175.900 -0.330 0.000 1.137 33 Y CA 0.780 58.693 58.100 -0.312 0.000 1.202 33 Y CB -1.127 37.258 38.460 -0.124 0.000 0.990 33 Y HN 0.285 nan 8.280 nan 0.000 0.537 34 A N -0.178 122.535 122.820 -0.178 0.000 1.933 34 A HA -0.089 4.232 4.320 0.001 0.000 0.218 34 A C 2.621 180.104 177.584 -0.169 0.000 1.175 34 A CA 1.678 53.600 52.037 -0.192 0.000 0.628 34 A CB -1.369 17.512 19.000 -0.198 0.000 0.814 34 A HN 0.441 nan 8.150 nan 0.000 0.444 35 G N -0.360 108.325 108.800 -0.192 0.000 2.422 35 G HA2 -0.086 3.875 3.960 0.001 0.000 0.218 35 G HA3 -0.086 3.875 3.960 0.001 0.000 0.218 35 G C 1.451 176.191 174.900 -0.266 0.000 1.146 35 G CA 1.740 46.726 45.100 -0.190 0.000 0.769 35 G HN 1.061 nan 8.290 nan 0.000 0.547 36 V N -2.256 117.414 119.914 -0.407 0.000 3.590 36 V HA 0.534 4.655 4.120 0.001 0.000 0.265 36 V C 2.703 178.596 176.094 -0.335 0.000 1.239 36 V CA 0.816 62.852 62.300 -0.439 0.000 1.117 36 V CB -0.205 31.264 31.823 -0.591 0.000 0.818 36 V HN 0.370 nan 8.190 nan 0.000 0.451 37 A N 1.264 123.947 122.820 -0.228 0.000 1.909 37 A HA -0.384 3.937 4.320 0.001 0.000 0.221 37 A C 2.246 179.716 177.584 -0.188 0.000 1.223 37 A CA 2.841 54.776 52.037 -0.170 0.000 0.658 37 A CB -0.918 18.001 19.000 -0.136 0.000 0.831 37 A HN 0.724 nan 8.150 nan 0.000 0.462 38 E N -0.439 119.648 120.200 -0.188 0.000 2.085 38 E HA -0.175 4.176 4.350 0.001 0.000 0.194 38 E C 1.894 178.365 176.600 -0.216 0.000 0.994 38 E CA 2.175 58.472 56.400 -0.173 0.000 0.801 38 E CB -0.199 29.415 29.700 -0.142 0.000 0.743 38 E HN 0.648 nan 8.360 nan 0.000 0.453 39 V N -1.545 118.191 119.914 -0.297 0.000 3.052 39 V HA 0.013 4.134 4.120 0.001 0.000 0.254 39 V C 2.172 178.043 176.094 -0.373 0.000 1.100 39 V CA 1.241 63.337 62.300 -0.341 0.000 1.112 39 V CB -0.075 31.479 31.823 -0.448 0.000 0.738 39 V HN 0.235 nan 8.190 nan 0.000 0.469 40 M N -0.253 119.119 119.600 -0.381 0.000 2.357 40 M HA 0.182 4.663 4.480 0.001 0.000 0.266 40 M C 1.979 178.213 176.300 -0.110 0.000 1.095 40 M CA 1.273 56.498 55.300 -0.126 0.000 1.156 40 M CB 0.002 32.556 32.600 -0.077 0.000 1.365 40 M HN 0.321 nan 8.290 nan 0.000 0.447 41 L N 0.126 121.248 121.223 -0.169 0.000 2.043 41 L HA -0.159 4.182 4.340 0.001 0.000 0.212 41 L C 2.539 179.293 176.870 -0.192 0.000 1.075 41 L CA 1.488 56.244 54.840 -0.139 0.000 0.752 41 L CB -1.429 40.558 42.059 -0.121 0.000 0.891 41 L HN 0.509 nan 8.230 nan 0.000 0.432 42 G N -1.069 107.524 108.800 -0.345 0.000 2.475 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 42 G C 1.245 175.904 174.900 -0.403 0.000 1.125 42 G CA 0.684 45.533 45.100 -0.420 0.000 0.755 42 G HN 0.477 nan 8.290 nan 0.000 0.565 43 H N -0.245 118.785 119.070 -0.066 0.000 2.553 43 H HA 0.178 4.734 4.556 0.002 0.000 0.265 43 H C 2.171 177.444 175.328 -0.092 0.000 0.964 43 H CA 0.800 56.789 56.048 -0.099 0.000 1.156 43 H CB 0.254 29.940 29.762 -0.127 0.000 1.411 43 H HN 0.644 nan 8.280 nan 0.000 0.558 44 I N -2.510 118.058 120.570 -0.003 0.000 4.154 44 I HA 0.484 4.655 4.170 0.001 0.000 0.334 44 I C 0.800 176.904 176.117 -0.022 0.000 1.371 44 I CA -0.571 60.719 61.300 -0.016 0.000 1.110 44 I CB 0.354 38.356 38.000 0.004 0.000 1.085 44 I HN -0.140 nan 8.210 nan 0.000 0.398 45 A N 1.852 124.653 122.820 -0.031 0.000 2.477 45 A HA 0.473 4.794 4.320 0.001 0.000 0.246 45 A C 1.525 179.119 177.584 0.017 0.000 1.078 45 A CA 0.746 52.777 52.037 -0.009 0.000 0.770 45 A CB -0.467 18.514 19.000 -0.032 0.000 1.011 45 A HN 1.116 nan 8.150 nan 0.000 0.494 46 G N 1.943 110.784 108.800 0.068 0.000 2.184 46 G HA2 -0.247 3.714 3.960 0.001 0.000 0.264 46 G HA3 -0.247 3.714 3.960 0.001 0.000 0.264 46 G C 0.313 175.302 174.900 0.149 0.000 0.975 46 G CA 0.730 45.914 45.100 0.140 0.000 0.642 46 G HN 0.963 nan 8.290 nan 0.000 0.536 47 R N 0.797 121.313 120.500 0.026 0.000 2.664 47 R HA 0.518 4.859 4.340 0.001 0.000 0.286 47 R C -2.628 173.626 176.300 -0.078 0.000 0.967 47 R CA -2.072 53.914 56.100 -0.191 0.000 0.933 47 R CB 1.866 32.002 30.300 -0.274 0.000 1.146 47 R HN 0.074 nan 8.270 nan 0.000 0.468 48 P HA 0.039 nan 4.420 nan 0.000 0.271 48 P C -1.027 176.208 177.300 -0.109 0.000 1.226 48 P CA -0.081 62.930 63.100 -0.148 0.000 0.765 48 P CB 0.984 32.215 31.700 -0.781 0.000 0.835 49 A N 3.841 126.759 122.820 0.162 0.000 2.279 49 A HA 0.421 4.742 4.320 0.001 0.000 0.306 49 A C 0.393 178.182 177.584 0.342 0.000 1.300 49 A CA -0.197 51.961 52.037 0.201 0.000 0.925 49 A CB -0.204 18.910 19.000 0.191 0.000 1.152 49 A HN 0.432 nan 8.150 nan 0.000 0.544 50 T N 3.325 118.064 114.554 0.308 0.000 2.771 50 T HA 0.438 4.789 4.350 0.001 0.000 0.291 50 T C 0.199 175.083 174.700 0.307 0.000 0.954 50 T CA -0.019 62.284 62.100 0.338 0.000 1.045 50 T CB 0.328 69.376 68.868 0.300 0.000 0.917 50 T HN 0.644 nan 8.240 nan 0.000 0.484 51 R N 2.286 122.926 120.500 0.233 0.000 2.474 51 R HA 0.561 4.901 4.340 0.001 0.000 0.295 51 R C -0.215 176.095 176.300 0.016 0.000 0.980 51 R CA -0.672 55.509 56.100 0.134 0.000 0.934 51 R CB 1.033 31.351 30.300 0.030 0.000 1.101 51 R HN 0.408 nan 8.270 nan 0.000 0.469 52 K N 2.190 122.537 120.400 -0.088 0.000 2.413 52 K HA 0.419 4.740 4.320 0.001 0.000 0.257 52 K C -0.862 175.439 176.600 -0.497 0.000 0.946 52 K CA -0.616 55.360 56.287 -0.518 0.000 0.823 52 K CB 0.987 33.025 32.500 -0.770 0.000 1.109 52 K HN 0.467 nan 8.250 nan 0.000 0.427 53 R N 3.285 123.228 120.500 -0.929 0.000 2.562 53 R HA 0.341 4.682 4.340 0.001 0.000 0.298 53 R C -0.770 175.068 176.300 -0.769 0.000 0.961 53 R CA -0.668 54.985 56.100 -0.746 0.000 0.881 53 R CB 1.454 31.154 30.300 -1.000 0.000 1.159 53 R HN 0.572 nan 8.270 nan 0.000 0.450 54 W N 3.583 124.692 121.300 -0.318 0.000 1.986 54 W HA 0.250 4.910 4.660 0.001 0.000 0.287 54 W C -2.203 174.231 176.519 -0.142 0.000 0.866 54 W CA -1.918 55.299 57.345 -0.214 0.000 2.056 54 W CB 1.363 30.686 29.460 -0.228 0.000 2.290 54 W HN 0.452 nan 8.180 nan 0.000 0.396 55 P HA -0.160 nan 4.420 nan 0.000 0.219 55 P C 0.869 178.203 177.300 0.057 0.000 1.146 55 P CA 1.789 64.922 63.100 0.055 0.000 0.808 55 P CB 0.384 32.139 31.700 0.092 0.000 0.779 56 N N -1.168 117.574 118.700 0.069 0.000 2.235 56 N HA 0.263 5.003 4.740 0.001 0.000 0.231 56 N C 0.685 176.219 175.510 0.039 0.000 1.177 56 N CA 0.639 53.717 53.050 0.047 0.000 0.874 56 N CB 0.951 39.464 38.487 0.043 0.000 1.097 56 N HN 0.085 nan 8.380 nan 0.000 0.518 57 G N 0.194 109.020 108.800 0.045 0.000 2.663 57 G HA2 -0.236 3.725 3.960 0.001 0.000 0.686 57 G HA3 -0.236 3.725 3.960 0.001 0.000 0.686 57 G C 0.655 175.539 174.900 -0.027 0.000 1.288 57 G CA -0.331 44.731 45.100 -0.062 0.000 0.836 57 G HN 0.208 nan 8.290 nan 0.000 0.584 58 V N -2.977 116.747 119.914 -0.317 0.000 3.305 58 V HA 0.181 4.302 4.120 0.001 0.000 0.269 58 V C 1.375 177.430 176.094 -0.065 0.000 1.157 58 V CA 2.354 64.423 62.300 -0.386 0.000 1.157 58 V CB -0.053 31.347 31.823 -0.705 0.000 0.772 58 V HN 0.530 nan 8.190 nan 0.000 0.498 59 D N -0.042 120.338 120.400 -0.033 0.000 2.342 59 D HA 0.222 4.863 4.640 0.001 0.000 0.221 59 D C 0.643 176.972 176.300 0.048 0.000 1.101 59 D CA 0.381 54.386 54.000 0.008 0.000 0.837 59 D CB 0.264 41.053 40.800 -0.017 0.000 0.938 59 D HN 0.520 nan 8.370 nan 0.000 0.508 60 Q N 0.145 120.002 119.800 0.096 0.000 2.413 60 Q HA 0.405 4.746 4.340 0.001 0.000 0.276 60 Q C -2.564 173.493 176.000 0.095 0.000 1.099 60 Q CA -2.090 53.762 55.803 0.082 0.000 0.814 60 Q CB 1.645 30.420 28.738 0.061 0.000 1.379 60 Q HN -0.118 nan 8.270 nan 0.000 0.436 61 P HA 0.001 nan 4.420 nan 0.000 0.261 61 P C -1.170 176.051 177.300 -0.132 0.000 1.173 61 P CA 0.590 63.677 63.100 -0.023 0.000 0.760 61 P CB 0.395 32.092 31.700 -0.005 0.000 0.783 62 A N 3.225 125.836 122.820 -0.348 0.000 2.309 62 A HA 0.903 5.224 4.320 0.001 0.000 0.317 62 A C -0.827 176.524 177.584 -0.388 0.000 1.134 62 A CA -0.457 51.121 52.037 -0.765 0.000 0.866 62 A CB 0.816 18.678 19.000 -1.896 0.000 1.329 62 A HN 0.509 nan 8.150 nan 0.000 0.477 63 F N -2.590 117.011 119.950 -0.583 0.000 2.619 63 F HA 0.757 5.285 4.527 0.001 0.000 0.308 63 F C -1.382 174.188 175.800 -0.382 0.000 1.097 63 F CA -1.514 56.270 58.000 -0.360 0.000 0.953 63 F CB 0.755 39.636 39.000 -0.198 0.000 1.287 63 F HN 0.346 nan 8.300 nan 0.000 0.446 64 F N 1.819 121.719 119.950 -0.084 0.000 2.412 64 F HA 0.433 4.961 4.527 0.001 0.000 0.348 64 F C 0.298 176.124 175.800 0.044 0.000 1.102 64 F CA 0.046 57.983 58.000 -0.104 0.000 1.196 64 F CB 1.107 40.050 39.000 -0.096 0.000 1.144 64 F HN 0.670 nan 8.300 nan 0.000 0.541 65 E N 3.491 123.829 120.200 0.230 0.000 2.275 65 E HA 0.313 4.664 4.350 0.001 0.000 0.270 65 E C -0.548 176.131 176.600 0.132 0.000 0.882 65 E CA -0.406 56.113 56.400 0.198 0.000 0.758 65 E CB 1.452 31.288 29.700 0.226 0.000 1.195 65 E HN 0.676 nan 8.360 nan 0.000 0.419 66 K N 1.926 122.342 120.400 0.026 0.000 2.410 66 K HA 0.065 4.385 4.320 0.001 0.000 0.204 66 K C 0.207 176.621 176.600 -0.311 0.000 1.268 66 K CA -0.222 55.969 56.287 -0.160 0.000 0.896 66 K CB 0.291 32.614 32.500 -0.295 0.000 1.401 66 K HN 0.312 nan 8.250 nan 0.000 0.479 67 Q N 2.118 121.789 119.800 -0.215 0.000 2.315 67 Q HA 0.023 4.364 4.340 0.001 0.000 0.289 67 Q C -0.882 175.099 176.000 -0.031 0.000 1.044 67 Q CA 0.120 55.839 55.803 -0.140 0.000 0.920 67 Q CB 0.476 29.174 28.738 -0.068 0.000 1.214 67 Q HN 0.071 nan 8.270 nan 0.000 0.392 68 L N 3.811 125.022 121.223 -0.019 0.000 2.331 68 L HA 0.529 4.869 4.340 0.001 0.000 0.278 68 L C -0.599 176.282 176.870 0.018 0.000 1.106 68 L CA 0.249 55.103 54.840 0.025 0.000 0.824 68 L CB 0.593 42.635 42.059 -0.027 0.000 1.142 68 L HN 0.780 nan 8.230 nan 0.000 0.443 69 A N 4.443 127.301 122.820 0.064 0.000 2.477 69 A HA 0.162 4.483 4.320 0.001 0.000 0.246 69 A C 1.004 178.588 177.584 -0.000 0.000 1.078 69 A CA -0.315 51.749 52.037 0.046 0.000 0.770 69 A CB 0.076 19.132 19.000 0.093 0.000 1.011 69 A HN 0.892 nan 8.150 nan 0.000 0.494 70 L N 2.635 123.852 121.223 -0.010 0.000 2.349 70 L HA -0.142 4.199 4.340 0.001 0.000 0.220 70 L C 2.365 179.213 176.870 -0.036 0.000 1.130 70 L CA 2.613 57.436 54.840 -0.028 0.000 0.791 70 L CB -0.317 41.730 42.059 -0.021 0.000 0.918 70 L HN 0.845 nan 8.230 nan 0.000 0.444 71 S N -2.270 113.421 115.700 -0.015 0.000 2.557 71 S HA 0.434 4.905 4.470 0.001 0.000 0.223 71 S C 0.930 175.516 174.600 -0.024 0.000 0.969 71 S CA -0.093 58.100 58.200 -0.013 0.000 0.927 71 S CB -0.230 62.979 63.200 0.015 0.000 0.806 71 S HN 0.251 nan 8.310 nan 0.000 0.489 72 A N 3.438 126.226 122.820 -0.054 0.000 2.425 72 A HA 0.512 4.832 4.320 0.001 0.000 0.242 72 A C -2.164 175.201 177.584 -0.366 0.000 1.077 72 A CA -1.332 50.610 52.037 -0.158 0.000 0.781 72 A CB -0.541 18.312 19.000 -0.244 0.000 1.020 72 A HN 0.355 nan 8.150 nan 0.000 0.494 73 P HA 0.074 nan 4.420 nan 0.000 0.261 73 P C -2.149 174.625 177.300 -0.877 0.000 1.183 73 P CA -0.824 61.802 63.100 -0.790 0.000 0.761 73 P CB -0.002 30.897 31.700 -1.335 0.000 0.785 74 P HA -0.136 nan 4.420 nan 0.000 0.218 74 P C 1.434 178.591 177.300 -0.239 0.000 1.146 74 P CA 1.486 64.419 63.100 -0.279 0.000 0.813 74 P CB -0.420 31.223 31.700 -0.095 0.000 0.778 75 W N -1.307 119.928 121.300 -0.107 0.000 2.678 75 W HA 0.130 4.791 4.660 0.002 0.000 0.256 75 W C 0.107 176.552 176.519 -0.124 0.000 1.280 75 W CA -0.352 56.935 57.345 -0.096 0.000 1.345 75 W CB -1.409 28.007 29.460 -0.074 0.000 1.118 75 W HN -0.156 nan 8.180 nan 0.000 0.629 76 L N 3.961 124.928 121.223 -0.426 0.000 2.601 76 L HA -0.050 4.290 4.340 0.001 0.000 0.277 76 L C 1.192 177.971 176.870 -0.151 0.000 1.219 76 L CA 0.360 54.999 54.840 -0.335 0.000 0.915 76 L CB 0.245 41.866 42.059 -0.729 0.000 1.160 76 L HN -0.089 nan 8.230 nan 0.000 0.494 77 S N 5.067 120.743 115.700 -0.040 0.000 2.576 77 S HA 0.607 5.078 4.470 0.001 0.000 0.276 77 S C -0.187 174.370 174.600 -0.070 0.000 1.339 77 S CA -0.916 57.260 58.200 -0.040 0.000 1.039 77 S CB 1.629 64.829 63.200 0.000 0.000 0.902 77 S HN 0.693 nan 8.310 nan 0.000 0.516 78 R N 0.102 120.548 120.500 -0.088 0.000 2.734 78 R HA 0.856 5.197 4.340 0.001 0.000 0.271 78 R C -1.618 174.572 176.300 -0.182 0.000 1.021 78 R CA -0.929 55.115 56.100 -0.094 0.000 0.893 78 R CB 1.101 31.351 30.300 -0.083 0.000 1.244 78 R HN 0.921 nan 8.270 nan 0.000 0.464 79 A N 0.210 122.888 122.820 -0.236 0.000 2.602 79 A HA 0.696 5.017 4.320 0.001 0.000 0.290 79 A C -1.304 176.189 177.584 -0.152 0.000 1.114 79 A CA -0.657 51.118 52.037 -0.436 0.000 0.683 79 A CB 1.960 20.166 19.000 -1.323 0.000 1.281 79 A HN 0.663 nan 8.150 nan 0.000 0.416 80 T N 0.806 115.317 114.554 -0.072 0.000 2.797 80 T HA 0.583 4.934 4.350 0.001 0.000 0.279 80 T C -0.850 174.028 174.700 0.295 0.000 0.991 80 T CA -0.298 61.886 62.100 0.139 0.000 0.979 80 T CB 1.265 70.173 68.868 0.066 0.000 0.943 80 T HN 0.631 nan 8.240 nan 0.000 0.444 81 V N 2.683 122.853 119.914 0.427 0.000 2.448 81 V HA 0.701 4.822 4.120 0.001 0.000 0.295 81 V C 0.342 176.640 176.094 0.340 0.000 1.025 81 V CA -1.056 61.514 62.300 0.449 0.000 0.859 81 V CB 1.390 33.586 31.823 0.620 0.000 0.988 81 V HN 1.098 nan 8.190 nan 0.000 0.431 82 A N 4.554 127.492 122.820 0.196 0.000 2.340 82 A HA 0.796 5.117 4.320 0.001 0.000 0.268 82 A C -0.234 177.441 177.584 0.151 0.000 1.100 82 A CA 0.014 52.092 52.037 0.068 0.000 0.803 82 A CB 0.143 19.154 19.000 0.018 0.000 1.043 82 A HN 1.260 nan 8.150 nan 0.000 0.488 83 H N -1.379 117.733 119.070 0.070 0.000 2.960 83 H HA 0.586 5.143 4.556 0.001 0.000 0.323 83 H C 0.911 176.263 175.328 0.040 0.000 1.326 83 H CA -0.960 55.123 56.048 0.058 0.000 1.124 83 H CB 0.492 30.302 29.762 0.080 0.000 1.853 83 H HN 0.364 nan 8.280 nan 0.000 0.536 84 R N 0.478 121.072 120.500 0.156 0.000 2.136 84 R HA -0.182 4.159 4.340 0.001 0.000 0.242 84 R C 1.889 178.207 176.300 0.029 0.000 1.131 84 R CA 2.635 58.781 56.100 0.076 0.000 0.937 84 R CB -0.932 29.422 30.300 0.090 0.000 0.863 84 R HN 0.831 nan 8.270 nan 0.000 0.435 85 S N -1.292 114.458 115.700 0.084 0.000 2.527 85 S HA 0.190 4.661 4.470 0.001 0.000 0.222 85 S C 0.917 175.486 174.600 -0.052 0.000 0.985 85 S CA 0.542 58.767 58.200 0.041 0.000 0.921 85 S CB 0.594 63.854 63.200 0.100 0.000 0.772 85 S HN 0.597 nan 8.310 nan 0.000 0.529 86 G N -0.681 107.963 108.800 -0.261 0.000 2.356 86 G HA2 0.405 4.366 3.960 0.001 0.000 0.281 86 G HA3 0.405 4.366 3.960 0.001 0.000 0.281 86 G C -1.433 173.112 174.900 -0.591 0.000 1.246 86 G CA -0.343 44.576 45.100 -0.301 0.000 0.889 86 G HN 0.134 nan 8.290 nan 0.000 0.486 87 T N 0.305 114.695 114.554 -0.274 0.000 2.925 87 T HA 0.754 5.105 4.350 0.001 0.000 0.285 87 T C -0.716 174.015 174.700 0.052 0.000 1.021 87 T CA -0.043 61.972 62.100 -0.142 0.000 1.042 87 T CB 1.554 70.393 68.868 -0.048 0.000 1.037 87 T HN 0.624 nan 8.240 nan 0.000 0.481 88 T N 2.329 116.996 114.554 0.188 0.000 2.921 88 T HA 0.429 4.780 4.350 0.001 0.000 0.297 88 T C -0.644 174.142 174.700 0.143 0.000 1.013 88 T CA -0.587 61.605 62.100 0.153 0.000 0.990 88 T CB 1.534 70.496 68.868 0.155 0.000 1.023 88 T HN 0.492 nan 8.240 nan 0.000 0.447 89 T N 3.613 118.186 114.554 0.033 0.000 2.743 89 T HA 0.481 4.832 4.350 0.001 0.000 0.292 89 T C -0.796 173.923 174.700 0.032 0.000 0.972 89 T CA -0.292 61.848 62.100 0.067 0.000 0.967 89 T CB 0.076 68.953 68.868 0.014 0.000 0.926 89 T HN 0.388 nan 8.240 nan 0.000 0.459 90 Y N 4.050 124.405 120.300 0.092 0.000 2.387 90 Y HA 0.412 4.963 4.550 0.001 0.000 0.330 90 Y C -1.901 174.028 175.900 0.049 0.000 1.133 90 Y CA -2.688 55.479 58.100 0.112 0.000 1.152 90 Y CB 1.365 39.945 38.460 0.200 0.000 1.215 90 Y HN 0.425 nan 8.280 nan 0.000 0.466 91 P HA 0.198 nan 4.420 nan 0.000 0.275 91 P C -0.795 176.596 177.300 0.152 0.000 1.228 91 P CA 0.169 63.323 63.100 0.090 0.000 0.786 91 P CB 1.249 32.984 31.700 0.058 0.000 0.927 92 I N 3.163 123.780 120.570 0.078 0.000 2.382 92 I HA 0.277 4.448 4.170 0.001 0.000 0.286 92 I C 0.232 176.392 176.117 0.072 0.000 1.002 92 I CA -0.960 60.401 61.300 0.102 0.000 1.135 92 I CB 1.315 39.376 38.000 0.103 0.000 1.288 92 I HN 0.062 nan 8.210 nan 0.000 0.448 93 I N 6.390 127.010 120.570 0.083 0.000 2.352 93 I HA 0.171 4.342 4.170 0.001 0.000 0.290 93 I C 0.183 176.328 176.117 0.047 0.000 1.036 93 I CA -0.006 61.341 61.300 0.078 0.000 1.336 93 I CB 0.639 38.689 38.000 0.083 0.000 1.407 93 I HN 0.664 nan 8.210 nan 0.000 0.497 94 D N 2.331 122.758 120.400 0.046 0.000 2.615 94 D HA 0.084 4.725 4.640 0.001 0.000 0.274 94 D C -0.011 176.291 176.300 0.004 0.000 1.512 94 D CA -0.229 53.782 54.000 0.017 0.000 0.803 94 D CB 0.162 40.977 40.800 0.024 0.000 1.182 94 D HN 0.390 nan 8.370 nan 0.000 0.473 95 S N -1.660 114.048 115.700 0.014 0.000 2.607 95 S HA 0.696 5.167 4.470 0.001 0.000 0.273 95 S C 1.043 175.629 174.600 -0.023 0.000 1.148 95 S CA -0.387 57.803 58.200 -0.016 0.000 0.833 95 S CB 1.568 64.754 63.200 -0.024 0.000 1.130 95 S HN 0.114 nan 8.310 nan 0.000 0.470 96 A N 1.347 124.132 122.820 -0.059 0.000 1.933 96 A HA 0.038 4.359 4.320 0.001 0.000 0.218 96 A C 1.970 179.521 177.584 -0.056 0.000 1.175 96 A CA 2.309 54.302 52.037 -0.074 0.000 0.628 96 A CB -1.732 17.213 19.000 -0.092 0.000 0.814 96 A HN 0.925 nan 8.150 nan 0.000 0.444 97 T N -0.343 114.177 114.554 -0.055 0.000 2.915 97 T HA 0.001 4.352 4.350 0.001 0.000 0.269 97 T C 1.907 176.728 174.700 0.203 0.000 1.071 97 T CA 1.171 63.257 62.100 -0.023 0.000 1.132 97 T CB -0.436 68.269 68.868 -0.273 0.000 0.878 97 T HN 0.584 nan 8.240 nan 0.000 0.479 98 G N 1.316 110.251 108.800 0.226 0.000 2.422 98 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 98 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 98 G C 1.414 176.474 174.900 0.266 0.000 1.146 98 G CA 0.316 45.624 45.100 0.346 0.000 0.769 98 G HN 0.445 nan 8.290 nan 0.000 0.547 99 L N 0.501 121.772 121.223 0.080 0.000 2.291 99 L HA 0.096 4.437 4.340 0.001 0.000 0.214 99 L C 3.261 180.095 176.870 -0.060 0.000 1.120 99 L CA 0.536 55.332 54.840 -0.074 0.000 0.799 99 L CB -0.165 41.800 42.059 -0.157 0.000 0.925 99 L HN 0.310 nan 8.230 nan 0.000 0.446 100 A N -0.267 122.557 122.820 0.007 0.000 1.855 100 A HA -0.267 4.054 4.320 0.001 0.000 0.215 100 A C 1.966 179.716 177.584 0.276 0.000 1.191 100 A CA 1.367 53.404 52.037 0.000 0.000 0.613 100 A CB -1.035 17.998 19.000 0.055 0.000 0.829 100 A HN 0.587 nan 8.150 nan 0.000 0.442 101 W N 0.930 122.343 121.300 0.188 0.000 2.318 101 W HA -0.247 4.414 4.660 0.001 0.000 0.313 101 W C 1.698 178.278 176.519 0.102 0.000 1.221 101 W CA 2.011 59.464 57.345 0.180 0.000 1.266 101 W CB -0.238 29.326 29.460 0.174 0.000 1.150 101 W HN 0.261 nan 8.180 nan 0.000 0.496 102 I N 1.048 121.654 120.570 0.059 0.000 2.151 102 I HA -0.337 3.833 4.170 0.001 0.000 0.243 102 I C 2.520 178.533 176.117 -0.174 0.000 1.080 102 I CA 2.051 63.227 61.300 -0.207 0.000 1.339 102 I CB -1.967 35.921 38.000 -0.187 0.000 1.039 102 I HN 0.179 nan 8.210 nan 0.000 0.409 103 A N 0.011 122.829 122.820 -0.003 0.000 1.873 103 A HA -0.266 4.055 4.320 0.001 0.000 0.215 103 A C 2.234 179.900 177.584 0.137 0.000 1.186 103 A CA 1.875 54.019 52.037 0.177 0.000 0.616 103 A CB -0.704 18.490 19.000 0.324 0.000 0.823 103 A HN 0.476 nan 8.150 nan 0.000 0.442 104 Q N -0.259 119.623 119.800 0.137 0.000 2.170 104 Q HA -0.166 4.175 4.340 0.001 0.000 0.203 104 Q C 1.858 177.808 176.000 -0.083 0.000 0.976 104 Q CA 1.879 57.725 55.803 0.071 0.000 0.858 104 Q CB -0.359 28.453 28.738 0.123 0.000 0.907 104 Q HN 0.632 nan 8.270 nan 0.000 0.433 105 Q N -0.565 119.072 119.800 -0.271 0.000 2.472 105 Q HA 0.143 4.484 4.340 0.001 0.000 0.208 105 Q C 0.464 176.353 176.000 -0.186 0.000 0.958 105 Q CA 0.782 56.371 55.803 -0.357 0.000 0.932 105 Q CB 0.114 28.395 28.738 -0.762 0.000 1.007 105 Q HN 0.542 nan 8.270 nan 0.000 0.508 106 A N 0.183 122.951 122.820 -0.087 0.000 2.872 106 A HA -0.227 4.094 4.320 0.001 0.000 0.273 106 A C 0.687 178.262 177.584 -0.015 0.000 1.442 106 A CA 0.767 52.799 52.037 -0.008 0.000 0.801 106 A CB -1.945 17.058 19.000 0.005 0.000 1.031 106 A HN 0.377 nan 8.150 nan 0.000 0.582 107 A N -0.018 122.758 122.820 -0.072 0.000 2.915 107 A HA 0.574 4.895 4.320 0.001 0.000 0.292 107 A C 1.281 178.939 177.584 0.124 0.000 1.632 107 A CA 0.298 52.310 52.037 -0.041 0.000 1.337 107 A CB -0.571 18.344 19.000 -0.142 0.000 1.111 107 A HN 0.943 nan 8.150 nan 0.000 0.569 108 L N 0.197 121.560 121.223 0.232 0.000 2.079 108 L HA -0.135 4.206 4.340 0.001 0.000 0.210 108 L C 0.909 177.950 176.870 0.286 0.000 1.081 108 L CA 1.193 56.183 54.840 0.251 0.000 0.752 108 L CB -0.221 41.879 42.059 0.067 0.000 0.896 108 L HN 0.594 nan 8.230 nan 0.000 0.433 109 E N -0.298 120.084 120.200 0.304 0.000 2.171 109 E HA 0.427 4.778 4.350 0.001 0.000 0.271 109 E C -1.131 175.610 176.600 0.235 0.000 0.916 109 E CA -0.466 56.094 56.400 0.267 0.000 0.774 109 E CB 2.780 32.716 29.700 0.394 0.000 1.128 109 E HN -0.168 nan 8.360 nan 0.000 0.403 110 V N 4.237 124.229 119.914 0.130 0.000 2.384 110 V HA 0.236 4.357 4.120 0.001 0.000 0.287 110 V C -0.375 175.741 176.094 0.037 0.000 1.020 110 V CA -0.685 61.692 62.300 0.129 0.000 0.850 110 V CB 1.053 32.911 31.823 0.058 0.000 0.987 110 V HN 0.651 nan 8.190 nan 0.000 0.436 111 H N 3.485 122.627 119.070 0.120 0.000 2.469 111 H HA 0.761 5.318 4.556 0.001 0.000 0.342 111 H C -0.621 174.718 175.328 0.019 0.000 1.115 111 H CA -0.579 55.523 56.048 0.091 0.000 1.204 111 H CB 2.560 32.414 29.762 0.153 0.000 1.492 111 H HN 0.576 nan 8.280 nan 0.000 0.499 112 V N 0.343 120.285 119.914 0.046 0.000 3.007 112 V HA 0.534 4.655 4.120 0.001 0.000 0.311 112 V C -2.842 173.141 176.094 -0.184 0.000 1.120 112 V CA -2.393 59.841 62.300 -0.110 0.000 0.980 112 V CB 2.683 34.428 31.823 -0.130 0.000 1.033 112 V HN 0.538 nan 8.190 nan 0.000 0.429 113 P HA 0.367 nan 4.420 nan 0.000 0.282 113 P C -0.569 176.491 177.300 -0.401 0.000 1.287 113 P CA -0.099 62.725 63.100 -0.460 0.000 0.792 113 P CB 0.978 32.122 31.700 -0.927 0.000 1.163 114 Q N -0.994 118.658 119.800 -0.246 0.000 2.280 114 Q HA 0.128 4.469 4.340 0.001 0.000 0.201 114 Q C 0.214 176.215 176.000 0.002 0.000 0.890 114 Q CA 0.446 56.211 55.803 -0.064 0.000 0.947 114 Q CB -0.134 28.627 28.738 0.038 0.000 1.081 114 Q HN 0.633 nan 8.270 nan 0.000 0.502 115 W N -0.016 121.233 121.300 -0.084 0.000 2.671 115 W HA 0.742 5.402 4.660 0.001 0.000 0.360 115 W C -0.718 175.696 176.519 -0.177 0.000 1.128 115 W CA -1.026 56.250 57.345 -0.115 0.000 1.184 115 W CB 0.660 30.037 29.460 -0.138 0.000 1.415 115 W HN -0.273 nan 8.180 nan 0.000 0.604 116 R N 0.270 120.931 120.500 0.268 0.000 2.807 116 R HA 0.488 4.829 4.340 0.001 0.000 0.276 116 R C -0.990 175.465 176.300 0.257 0.000 0.979 116 R CA -0.979 55.203 56.100 0.137 0.000 0.928 116 R CB 2.071 32.427 30.300 0.093 0.000 1.191 116 R HN 0.229 nan 8.270 nan 0.000 0.471 117 F N 1.376 121.531 119.950 0.341 0.000 2.518 117 F HA 0.215 4.743 4.527 0.002 0.000 0.359 117 F C 0.743 176.621 175.800 0.130 0.000 1.118 117 F CA -0.144 57.999 58.000 0.239 0.000 1.287 117 F CB 0.756 39.870 39.000 0.190 0.000 1.132 117 F HN 0.134 nan 8.300 nan 0.000 0.587 118 V N 0.464 120.543 119.914 0.274 0.000 2.823 118 V HA 0.912 5.033 4.120 0.001 0.000 0.312 118 V C -0.406 175.766 176.094 0.130 0.000 1.072 118 V CA -1.326 61.071 62.300 0.162 0.000 0.937 118 V CB 1.348 33.232 31.823 0.102 0.000 1.013 118 V HN 0.973 nan 8.190 nan 0.000 0.430 119 A N 2.425 125.298 122.820 0.089 0.000 2.409 119 A HA 0.563 4.884 4.320 0.001 0.000 0.267 119 A C 0.157 177.768 177.584 0.045 0.000 1.127 119 A CA -0.141 51.932 52.037 0.060 0.000 0.795 119 A CB 0.043 19.069 19.000 0.044 0.000 1.061 119 A HN 1.061 nan 8.150 nan 0.000 0.502 120 E N 3.401 123.623 120.200 0.037 0.000 2.344 120 E HA 0.256 4.607 4.350 0.001 0.000 0.270 120 E C -2.146 174.465 176.600 0.019 0.000 1.021 120 E CA -1.462 54.954 56.400 0.026 0.000 0.887 120 E CB 0.471 30.183 29.700 0.021 0.000 0.997 120 E HN 0.433 nan 8.360 nan 0.000 0.429 121 P HA 0.099 nan 4.420 nan 0.000 0.270 121 P C 0.379 177.685 177.300 0.010 0.000 1.242 121 P CA 0.553 63.660 63.100 0.013 0.000 0.768 121 P CB 1.029 32.736 31.700 0.012 0.000 0.820 122 G N 3.390 112.195 108.800 0.008 0.000 3.246 122 G HA2 -0.230 3.731 3.960 0.001 0.000 0.196 122 G HA3 -0.230 3.731 3.960 0.001 0.000 0.196 122 G C 0.819 175.722 174.900 0.005 0.000 2.019 122 G CA 0.357 45.461 45.100 0.006 0.000 1.385 122 G HN 0.586 nan 8.290 nan 0.000 0.484 123 S N 0.691 116.394 115.700 0.005 0.000 2.540 123 S HA 0.461 4.932 4.470 0.001 0.000 0.222 123 S C 1.984 176.586 174.600 0.003 0.000 1.008 123 S CA 1.467 59.668 58.200 0.002 0.000 0.939 123 S CB 0.953 64.153 63.200 0.001 0.000 0.865 123 S HN 2.517 nan 8.310 nan 0.000 0.499 124 G N 2.363 111.167 108.800 0.007 0.000 2.168 124 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 124 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 124 G C -0.200 174.703 174.900 0.006 0.000 0.997 124 G CA 0.398 45.503 45.100 0.009 0.000 0.708 124 G HN 0.972 nan 8.290 nan 0.000 0.520 125 E N 0.232 120.435 120.200 0.005 0.000 2.344 125 E HA 0.494 4.845 4.350 0.001 0.000 0.270 125 E C 0.520 177.126 176.600 0.011 0.000 1.021 125 E CA -0.870 55.528 56.400 -0.003 0.000 0.887 125 E CB 0.717 30.416 29.700 -0.003 0.000 0.997 125 E HN 0.335 nan 8.360 nan 0.000 0.429 126 L N 3.926 125.137 121.223 -0.019 0.000 2.433 126 L HA 0.191 4.532 4.340 0.001 0.000 0.275 126 L C -0.175 176.762 176.870 0.111 0.000 1.128 126 L CA -0.184 54.661 54.840 0.009 0.000 0.875 126 L CB -0.204 41.746 42.059 -0.182 0.000 1.171 126 L HN 0.582 nan 8.230 nan 0.000 0.463 127 N N 4.127 122.968 118.700 0.235 0.000 2.292 127 N HA 0.480 5.221 4.740 0.001 0.000 0.303 127 N C -2.634 173.025 175.510 0.248 0.000 1.140 127 N CA -2.069 51.123 53.050 0.237 0.000 0.788 127 N CB 1.637 40.171 38.487 0.079 0.000 1.361 127 N HN 0.139 nan 8.380 nan 0.000 0.489 128 P HA 0.141 nan 4.420 nan 0.000 0.267 128 P C 0.017 177.107 177.300 -0.349 0.000 1.209 128 P CA 0.076 62.806 63.100 -0.617 0.000 0.763 128 P CB 0.353 31.302 31.700 -1.252 0.000 0.816 129 G N 4.503 113.199 108.800 -0.173 0.000 2.671 129 G HA2 0.560 4.521 3.960 0.001 0.000 0.275 129 G HA3 0.560 4.521 3.960 0.001 0.000 0.275 129 G C -2.550 172.313 174.900 -0.062 0.000 1.368 129 G CA -1.503 43.561 45.100 -0.060 0.000 1.044 129 G HN 0.288 nan 8.290 nan 0.000 0.543 130 P HA 0.323 nan 4.420 nan 0.000 0.273 130 P C -0.249 177.117 177.300 0.110 0.000 1.250 130 P CA -0.085 63.032 63.100 0.027 0.000 0.793 130 P CB 0.600 32.320 31.700 0.033 0.000 1.011 131 A N 0.858 123.746 122.820 0.114 0.000 2.488 131 A HA 0.276 4.597 4.320 0.001 0.000 0.249 131 A C 1.381 179.033 177.584 0.113 0.000 1.083 131 A CA 0.450 52.574 52.037 0.145 0.000 0.768 131 A CB -0.693 18.377 19.000 0.118 0.000 1.017 131 A HN 0.659 nan 8.150 nan 0.000 0.496 132 T N -0.498 114.124 114.554 0.113 0.000 3.022 132 T HA 0.276 4.627 4.350 0.001 0.000 0.250 132 T C 0.537 175.301 174.700 0.107 0.000 1.060 132 T CA 0.303 62.461 62.100 0.096 0.000 1.013 132 T CB -0.227 68.691 68.868 0.082 0.000 0.982 132 T HN 0.946 nan 8.240 nan 0.000 0.508 133 R N -0.052 120.519 120.500 0.119 0.000 2.710 133 R HA 0.659 5.000 4.340 0.001 0.000 0.270 133 R C -1.818 174.567 176.300 0.141 0.000 1.021 133 R CA -1.119 55.073 56.100 0.154 0.000 0.889 133 R CB 0.928 31.340 30.300 0.187 0.000 1.243 133 R HN 0.108 nan 8.270 nan 0.000 0.464 134 L N 1.473 122.790 121.223 0.156 0.000 2.322 134 L HA 0.653 4.994 4.340 0.001 0.000 0.279 134 L C -0.409 176.479 176.870 0.029 0.000 1.036 134 L CA -1.315 53.559 54.840 0.058 0.000 0.807 134 L CB 1.852 43.961 42.059 0.082 0.000 1.226 134 L HN 0.405 nan 8.230 nan 0.000 0.433 135 V N 2.819 122.622 119.914 -0.185 0.000 2.715 135 V HA 0.569 4.690 4.120 0.001 0.000 0.310 135 V C -1.206 174.611 176.094 -0.461 0.000 1.054 135 V CA -0.361 61.744 62.300 -0.326 0.000 0.928 135 V CB 2.087 33.668 31.823 -0.404 0.000 1.007 135 V HN 0.473 nan 8.190 nan 0.000 0.437 136 F N 3.690 123.549 119.950 -0.152 0.000 2.529 136 F HA 0.493 5.021 4.527 0.001 0.000 0.320 136 F C -0.281 175.444 175.800 -0.125 0.000 1.118 136 F CA -0.669 57.273 58.000 -0.096 0.000 0.915 136 F CB 1.911 40.883 39.000 -0.047 0.000 1.161 136 F HN 0.446 nan 8.300 nan 0.000 0.445 137 D N 3.672 124.058 120.400 -0.022 0.000 2.392 137 D HA 0.364 5.005 4.640 0.001 0.000 0.228 137 D C -1.268 174.889 176.300 -0.237 0.000 1.074 137 D CA -0.337 53.569 54.000 -0.157 0.000 0.838 137 D CB 1.014 41.745 40.800 -0.115 0.000 1.067 137 D HN 0.218 nan 8.370 nan 0.000 0.511 138 L N 3.942 125.037 121.223 -0.214 0.000 2.259 138 L HA 0.319 4.660 4.340 0.001 0.000 0.288 138 L C -0.070 176.725 176.870 -0.125 0.000 1.051 138 L CA -0.366 54.387 54.840 -0.145 0.000 0.824 138 L CB 1.076 43.084 42.059 -0.085 0.000 1.206 138 L HN 0.328 nan 8.230 nan 0.000 0.429 139 D N 5.647 126.011 120.400 -0.060 0.000 2.392 139 D HA 0.349 4.990 4.640 0.001 0.000 0.228 139 D C -2.402 173.942 176.300 0.073 0.000 1.074 139 D CA -1.566 52.449 54.000 0.024 0.000 0.838 139 D CB 1.476 42.356 40.800 0.135 0.000 1.067 139 D HN 0.211 nan 8.370 nan 0.000 0.511 140 P HA 0.219 nan 4.420 nan 0.000 0.282 140 P C 0.324 177.650 177.300 0.045 0.000 1.262 140 P CA -0.374 62.748 63.100 0.036 0.000 0.773 140 P CB 1.477 33.184 31.700 0.012 0.000 0.879 141 G N 2.712 111.542 108.800 0.049 0.000 2.516 141 G HA2 0.110 4.071 3.960 0.001 0.000 0.276 141 G HA3 0.110 4.071 3.960 0.001 0.000 0.276 141 G C -0.368 174.547 174.900 0.025 0.000 1.390 141 G CA -0.337 44.786 45.100 0.039 0.000 1.050 141 G HN 0.430 nan 8.290 nan 0.000 0.519 142 E N -0.288 119.923 120.200 0.019 0.000 2.493 142 E HA 0.358 4.708 4.350 0.001 0.000 0.255 142 E C 1.337 177.944 176.600 0.013 0.000 0.999 142 E CA 1.291 57.700 56.400 0.014 0.000 0.934 142 E CB -0.008 29.698 29.700 0.010 0.000 0.940 142 E HN 1.047 nan 8.360 nan 0.000 0.473 143 G N 3.264 112.070 108.800 0.011 0.000 2.337 143 G HA2 -0.289 3.672 3.960 0.001 0.000 0.290 143 G HA3 -0.289 3.672 3.960 0.001 0.000 0.290 143 G C 0.236 175.142 174.900 0.009 0.000 1.003 143 G CA 0.384 45.489 45.100 0.008 0.000 0.825 143 G HN 0.458 nan 8.290 nan 0.000 0.509 144 V N 0.817 120.738 119.914 0.012 0.000 2.479 144 V HA 0.318 4.439 4.120 0.001 0.000 0.281 144 V C 1.077 177.177 176.094 0.008 0.000 1.031 144 V CA -0.059 62.249 62.300 0.013 0.000 1.038 144 V CB 1.092 32.927 31.823 0.019 0.000 0.981 144 V HN 0.472 nan 8.190 nan 0.000 0.478 145 M N 4.884 124.488 119.600 0.007 0.000 2.245 145 M HA 0.154 4.635 4.480 0.001 0.000 0.330 145 M C 0.955 177.257 176.300 0.003 0.000 1.098 145 M CA 0.125 55.427 55.300 0.004 0.000 1.172 145 M CB 0.647 33.249 32.600 0.004 0.000 1.467 145 M HN 0.687 nan 8.290 nan 0.000 0.454 146 M N 3.150 122.750 119.600 -0.001 0.000 2.267 146 M HA -0.059 4.422 4.480 0.001 0.000 0.263 146 M C 1.552 177.853 176.300 0.003 0.000 1.063 146 M CA 2.229 57.527 55.300 -0.003 0.000 1.090 146 M CB -0.904 31.691 32.600 -0.008 0.000 1.392 146 M HN 0.801 nan 8.290 nan 0.000 0.422 147 A N -0.598 122.225 122.820 0.005 0.000 1.883 147 A HA -0.269 4.052 4.320 0.001 0.000 0.217 147 A C 2.168 179.759 177.584 0.012 0.000 1.186 147 A CA 2.038 54.080 52.037 0.009 0.000 0.624 147 A CB -0.975 18.029 19.000 0.007 0.000 0.822 147 A HN 0.701 nan 8.150 nan 0.000 0.444 148 Q N -1.149 118.657 119.800 0.011 0.000 2.181 148 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 148 Q C 1.907 177.917 176.000 0.017 0.000 0.980 148 Q CA 1.626 57.438 55.803 0.014 0.000 0.862 148 Q CB -0.179 28.568 28.738 0.015 0.000 0.905 148 Q HN 0.532 nan 8.270 nan 0.000 0.429 149 L N 0.166 121.397 121.223 0.013 0.000 2.131 149 L HA 0.039 4.379 4.340 0.001 0.000 0.206 149 L C 2.098 178.979 176.870 0.018 0.000 1.087 149 L CA 1.795 56.641 54.840 0.010 0.000 0.767 149 L CB -0.786 41.272 42.059 -0.002 0.000 0.917 149 L HN 0.221 nan 8.230 nan 0.000 0.441 150 A N -0.520 122.313 122.820 0.022 0.000 1.851 150 A HA -0.291 4.030 4.320 0.001 0.000 0.216 150 A C 2.337 179.958 177.584 0.063 0.000 1.195 150 A CA 1.936 53.998 52.037 0.041 0.000 0.622 150 A CB -0.837 18.184 19.000 0.035 0.000 0.831 150 A HN 0.574 nan 8.150 nan 0.000 0.444 151 E N -0.305 119.920 120.200 0.041 0.000 2.110 151 E HA -0.123 4.228 4.350 0.001 0.000 0.193 151 E C 1.865 178.483 176.600 0.030 0.000 0.988 151 E CA 1.275 57.694 56.400 0.032 0.000 0.804 151 E CB -0.160 29.548 29.700 0.014 0.000 0.745 151 E HN 0.293 nan 8.360 nan 0.000 0.458 152 V N 1.438 121.369 119.914 0.029 0.000 2.282 152 V HA -0.328 3.793 4.120 0.001 0.000 0.249 152 V C 2.521 178.633 176.094 0.029 0.000 1.057 152 V CA 2.027 64.338 62.300 0.019 0.000 1.032 152 V CB -0.908 30.926 31.823 0.018 0.000 0.645 152 V HN 0.488 nan 8.190 nan 0.000 0.447 153 A N -0.410 122.459 122.820 0.081 0.000 1.940 153 A HA -0.238 4.083 4.320 0.001 0.000 0.219 153 A C 2.365 180.105 177.584 0.259 0.000 1.176 153 A CA 1.875 54.022 52.037 0.183 0.000 0.631 153 A CB -0.500 18.629 19.000 0.215 0.000 0.814 153 A HN 0.533 nan 8.150 nan 0.000 0.446 154 R N -0.718 119.880 120.500 0.163 0.000 2.092 154 R HA -0.028 4.313 4.340 0.001 0.000 0.231 154 R C 2.506 178.732 176.300 -0.124 0.000 1.119 154 R CA 1.067 57.135 56.100 -0.054 0.000 0.970 154 R CB -0.432 29.844 30.300 -0.039 0.000 0.864 154 R HN 0.516 nan 8.270 nan 0.000 0.440 155 A N 0.819 123.599 122.820 -0.065 0.000 1.902 155 A HA -0.122 4.199 4.320 0.001 0.000 0.217 155 A C 2.353 179.865 177.584 -0.120 0.000 1.181 155 A CA 1.417 53.404 52.037 -0.083 0.000 0.623 155 A CB -0.563 18.405 19.000 -0.052 0.000 0.818 155 A HN 0.104 nan 8.150 nan 0.000 0.443 156 V N 0.295 120.131 119.914 -0.129 0.000 2.295 156 V HA -0.281 3.840 4.120 0.001 0.000 0.246 156 V C 2.665 178.631 176.094 -0.213 0.000 1.049 156 V CA 2.313 64.479 62.300 -0.224 0.000 1.024 156 V CB -0.869 30.776 31.823 -0.296 0.000 0.648 156 V HN 0.681 nan 8.190 nan 0.000 0.447 157 R N 0.174 120.563 120.500 -0.184 0.000 2.083 157 R HA -0.214 4.127 4.340 0.001 0.000 0.237 157 R C 2.036 178.181 176.300 -0.258 0.000 1.137 157 R CA 2.305 58.238 56.100 -0.277 0.000 0.951 157 R CB -0.451 29.444 30.300 -0.675 0.000 0.851 157 R HN 0.540 nan 8.270 nan 0.000 0.434 158 D N 0.637 120.895 120.400 -0.236 0.000 2.097 158 D HA -0.155 4.485 4.640 0.001 0.000 0.195 158 D C 1.995 178.216 176.300 -0.132 0.000 0.989 158 D CA 0.753 54.645 54.000 -0.181 0.000 0.827 158 D CB -0.275 40.432 40.800 -0.154 0.000 0.966 158 D HN 0.137 nan 8.370 nan 0.000 0.456 159 L N 0.765 121.914 121.223 -0.123 0.000 1.990 159 L HA -0.157 4.184 4.340 0.001 0.000 0.213 159 L C 2.504 179.327 176.870 -0.079 0.000 1.072 159 L CA 1.326 56.109 54.840 -0.094 0.000 0.755 159 L CB -0.916 41.081 42.059 -0.102 0.000 0.889 159 L HN 0.075 nan 8.230 nan 0.000 0.432 160 L N -1.550 119.616 121.223 -0.095 0.000 2.141 160 L HA -0.174 4.167 4.340 0.001 0.000 0.209 160 L C 2.564 179.405 176.870 -0.048 0.000 1.094 160 L CA 1.008 55.818 54.840 -0.050 0.000 0.763 160 L CB -0.751 41.285 42.059 -0.038 0.000 0.908 160 L HN 0.283 nan 8.230 nan 0.000 0.437 161 A N -0.259 122.508 122.820 -0.089 0.000 1.933 161 A HA -0.227 4.094 4.320 0.001 0.000 0.218 161 A C 1.902 179.450 177.584 -0.061 0.000 1.175 161 A CA 1.795 53.780 52.037 -0.088 0.000 0.628 161 A CB -0.457 18.464 19.000 -0.132 0.000 0.814 161 A HN 0.324 nan 8.150 nan 0.000 0.444 162 D N 0.103 120.468 120.400 -0.059 0.000 2.221 162 D HA -0.133 4.508 4.640 0.001 0.000 0.204 162 D C 1.497 177.781 176.300 -0.025 0.000 0.982 162 D CA 1.577 55.551 54.000 -0.043 0.000 0.857 162 D CB -0.242 40.533 40.800 -0.042 0.000 0.934 162 D HN 0.756 nan 8.370 nan 0.000 0.475 163 I N -4.323 116.236 120.570 -0.017 0.000 3.889 163 I HA 0.420 4.591 4.170 0.001 0.000 0.332 163 I C 0.997 177.118 176.117 0.006 0.000 1.493 163 I CA 0.018 61.318 61.300 -0.001 0.000 1.158 163 I CB 0.250 38.256 38.000 0.011 0.000 1.117 163 I HN -0.050 nan 8.210 nan 0.000 0.411 164 G N 1.737 110.534 108.800 -0.005 0.000 2.143 164 G HA2 -0.224 3.736 3.960 0.001 0.000 0.249 164 G HA3 -0.224 3.736 3.960 0.001 0.000 0.249 164 G C -0.075 174.832 174.900 0.011 0.000 0.981 164 G CA 0.161 45.261 45.100 0.001 0.000 0.665 164 G HN 0.439 nan 8.290 nan 0.000 0.528 165 L N 0.289 121.519 121.223 0.011 0.000 2.334 165 L HA 0.697 5.038 4.340 0.001 0.000 0.275 165 L C 0.633 177.500 176.870 -0.004 0.000 1.036 165 L CA -1.310 53.549 54.840 0.033 0.000 0.807 165 L CB 1.832 43.931 42.059 0.067 0.000 1.231 165 L HN -0.066 nan 8.230 nan 0.000 0.438 166 V N 0.961 120.880 119.914 0.009 0.000 2.612 166 V HA 0.494 4.615 4.120 0.001 0.000 0.301 166 V C 0.051 176.071 176.094 -0.122 0.000 1.046 166 V CA -0.382 61.858 62.300 -0.101 0.000 0.946 166 V CB 1.788 33.548 31.823 -0.105 0.000 1.003 166 V HN 0.803 nan 8.190 nan 0.000 0.459 167 T N 4.232 118.641 114.554 -0.242 0.000 2.848 167 T HA 0.677 5.028 4.350 0.001 0.000 0.285 167 T C -0.966 173.720 174.700 -0.024 0.000 0.995 167 T CA -0.155 61.946 62.100 0.001 0.000 0.970 167 T CB 0.958 69.937 68.868 0.185 0.000 0.976 167 T HN 0.300 nan 8.240 nan 0.000 0.441 168 F N 4.131 124.292 119.950 0.351 0.000 2.449 168 F HA 0.475 5.003 4.527 0.001 0.000 0.342 168 F C -2.220 173.593 175.800 0.023 0.000 1.127 168 F CA -2.573 55.544 58.000 0.194 0.000 0.975 168 F CB 1.935 41.007 39.000 0.121 0.000 1.146 168 F HN 0.251 nan 8.300 nan 0.000 0.444 169 P HA 0.361 nan 4.420 nan 0.000 0.290 169 P C -1.058 176.153 177.300 -0.149 0.000 1.276 169 P CA -0.448 62.443 63.100 -0.348 0.000 0.808 169 P CB 2.190 33.318 31.700 -0.953 0.000 0.966 170 V N 2.703 122.592 119.914 -0.041 0.000 2.524 170 V HA 0.240 4.361 4.120 0.001 0.000 0.297 170 V C 0.395 176.488 176.094 -0.001 0.000 1.035 170 V CA -0.643 61.651 62.300 -0.011 0.000 0.867 170 V CB 1.634 33.518 31.823 0.101 0.000 1.004 170 V HN 0.651 nan 8.190 nan 0.000 0.426 171 T N 0.694 115.215 114.554 -0.054 0.000 2.853 171 T HA 0.089 4.439 4.350 0.001 0.000 0.298 171 T C 1.388 176.100 174.700 0.020 0.000 0.978 171 T CA 0.303 62.379 62.100 -0.041 0.000 1.152 171 T CB 1.063 69.893 68.868 -0.063 0.000 0.914 171 T HN 0.909 nan 8.240 nan 0.000 0.539 172 S N 2.314 118.046 115.700 0.053 0.000 2.507 172 S HA 0.158 4.629 4.470 0.001 0.000 0.235 172 S C 2.112 176.765 174.600 0.087 0.000 0.988 172 S CA 0.430 58.732 58.200 0.171 0.000 0.944 172 S CB -1.005 62.284 63.200 0.147 0.000 0.762 172 S HN 1.955 nan 8.310 nan 0.000 0.526 173 G N -0.127 108.690 108.800 0.029 0.000 2.199 173 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 173 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 173 G C 0.701 175.612 174.900 0.018 0.000 0.982 173 G CA 0.666 45.772 45.100 0.010 0.000 0.632 173 G HN 0.692 nan 8.290 nan 0.000 0.529 174 S N -1.022 114.698 115.700 0.033 0.000 3.446 174 S HA 0.542 5.013 4.470 0.001 0.000 0.177 174 S C 1.600 176.209 174.600 0.015 0.000 0.834 174 S CA 1.137 59.359 58.200 0.038 0.000 1.201 174 S CB 0.533 63.776 63.200 0.072 0.000 0.765 174 S HN 0.373 nan 8.310 nan 0.000 0.761 175 K N -0.287 120.121 120.400 0.012 0.000 2.436 175 K HA 0.290 4.611 4.320 0.001 0.000 0.198 175 K C 0.978 177.556 176.600 -0.037 0.000 1.174 175 K CA 0.370 56.654 56.287 -0.005 0.000 0.951 175 K CB 0.067 32.574 32.500 0.012 0.000 1.040 175 K HN 0.464 nan 8.250 nan 0.000 0.536 176 G N 1.202 109.962 108.800 -0.067 0.000 2.525 176 G HA2 0.341 4.302 3.960 0.001 0.000 0.276 176 G HA3 0.341 4.302 3.960 0.001 0.000 0.276 176 G C -1.150 173.629 174.900 -0.202 0.000 1.388 176 G CA -0.341 44.658 45.100 -0.167 0.000 1.050 176 G HN 0.133 nan 8.290 nan 0.000 0.520 177 L N -0.498 120.534 121.223 -0.318 0.000 2.580 177 L HA 0.377 4.717 4.340 0.001 0.000 0.266 177 L C -1.120 175.551 176.870 -0.330 0.000 0.955 177 L CA -0.704 53.989 54.840 -0.244 0.000 0.886 177 L CB 1.524 43.494 42.059 -0.148 0.000 1.263 177 L HN 0.592 nan 8.230 nan 0.000 0.406 178 H N 5.818 124.843 119.070 -0.075 0.000 2.473 178 H HA 0.561 5.117 4.556 0.001 0.000 0.327 178 H C -0.890 174.365 175.328 -0.121 0.000 1.105 178 H CA -0.426 55.541 56.048 -0.136 0.000 1.280 178 H CB 1.942 31.596 29.762 -0.180 0.000 1.450 178 H HN 0.512 nan 8.280 nan 0.000 0.492 179 L N 4.025 125.246 121.223 -0.003 0.000 2.313 179 L HA 0.332 4.673 4.340 0.001 0.000 0.283 179 L C -0.885 176.018 176.870 0.056 0.000 1.013 179 L CA -0.738 54.160 54.840 0.096 0.000 0.816 179 L CB 0.908 43.068 42.059 0.169 0.000 1.236 179 L HN 0.467 nan 8.230 nan 0.000 0.419 180 Y N 0.779 121.238 120.300 0.265 0.000 2.409 180 Y HA 0.520 5.071 4.550 0.002 0.000 0.339 180 Y C 0.196 176.309 175.900 0.355 0.000 1.033 180 Y CA -0.606 57.650 58.100 0.260 0.000 1.094 180 Y CB 2.468 41.020 38.460 0.154 0.000 1.210 180 Y HN 0.391 nan 8.280 nan 0.000 0.456 181 T N 5.475 120.301 114.554 0.455 0.000 2.840 181 T HA 0.335 4.686 4.350 0.001 0.000 0.287 181 T C -2.945 171.943 174.700 0.313 0.000 0.991 181 T CA -1.735 60.592 62.100 0.378 0.000 0.964 181 T CB 1.542 70.588 68.868 0.296 0.000 0.954 181 T HN 0.242 nan 8.240 nan 0.000 0.438 182 P HA 0.299 nan 4.420 nan 0.000 0.276 182 P C -0.793 176.611 177.300 0.173 0.000 1.230 182 P CA -0.512 62.720 63.100 0.219 0.000 0.776 182 P CB 0.835 32.666 31.700 0.219 0.000 0.888 183 L N 3.337 124.642 121.223 0.137 0.000 2.257 183 L HA 0.202 4.543 4.340 0.001 0.000 0.290 183 L C 1.238 178.164 176.870 0.093 0.000 1.044 183 L CA -0.216 54.690 54.840 0.110 0.000 0.810 183 L CB 0.470 42.588 42.059 0.098 0.000 1.193 183 L HN 0.230 nan 8.230 nan 0.000 0.425 184 D N 1.220 121.671 120.400 0.085 0.000 2.224 184 D HA -0.111 4.530 4.640 0.001 0.000 0.205 184 D C 0.668 177.003 176.300 0.058 0.000 0.965 184 D CA 1.066 55.108 54.000 0.071 0.000 0.852 184 D CB 0.333 41.172 40.800 0.065 0.000 0.947 184 D HN 0.475 nan 8.370 nan 0.000 0.494 185 E N 0.687 120.921 120.200 0.056 0.000 2.063 185 E HA 0.296 4.647 4.350 0.001 0.000 0.265 185 E C -2.612 174.020 176.600 0.053 0.000 0.919 185 E CA -2.299 54.130 56.400 0.048 0.000 0.756 185 E CB 1.202 30.927 29.700 0.041 0.000 1.120 185 E HN -0.153 nan 8.360 nan 0.000 0.414 186 P HA 0.071 nan 4.420 nan 0.000 0.271 186 P C -1.138 176.189 177.300 0.045 0.000 1.216 186 P CA -0.375 62.759 63.100 0.056 0.000 0.771 186 P CB 1.232 32.966 31.700 0.056 0.000 0.864 187 V N 2.298 122.241 119.914 0.048 0.000 3.126 187 V HA 0.534 4.655 4.120 0.001 0.000 0.314 187 V C -0.122 175.991 176.094 0.032 0.000 1.138 187 V CA -0.712 61.609 62.300 0.036 0.000 1.034 187 V CB 2.235 34.080 31.823 0.036 0.000 1.075 187 V HN 0.728 nan 8.190 nan 0.000 0.442 188 S N 2.566 118.275 115.700 0.016 0.000 2.566 188 S HA 0.069 4.540 4.470 0.001 0.000 0.280 188 S C 1.164 175.776 174.600 0.020 0.000 1.343 188 S CA 0.540 58.740 58.200 0.000 0.000 1.036 188 S CB 1.017 64.210 63.200 -0.012 0.000 0.866 188 S HN 0.865 nan 8.310 nan 0.000 0.526 189 S N 1.347 117.057 115.700 0.015 0.000 2.383 189 S HA -0.145 4.326 4.470 0.001 0.000 0.229 189 S C 1.936 176.565 174.600 0.049 0.000 1.030 189 S CA 1.315 59.549 58.200 0.057 0.000 1.002 189 S CB -0.502 62.745 63.200 0.079 0.000 0.829 189 S HN 0.785 nan 8.310 nan 0.000 0.467 190 R N 0.726 121.240 120.500 0.024 0.000 2.080 190 R HA -0.122 4.219 4.340 0.001 0.000 0.236 190 R C 2.512 178.831 176.300 0.031 0.000 1.137 190 R CA 1.670 57.788 56.100 0.030 0.000 0.943 190 R CB -0.856 29.452 30.300 0.012 0.000 0.846 190 R HN 0.450 nan 8.270 nan 0.000 0.431 191 G N -0.155 108.658 108.800 0.022 0.000 2.446 191 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 191 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 191 G C 1.534 176.451 174.900 0.028 0.000 1.168 191 G CA 0.858 45.970 45.100 0.020 0.000 0.771 191 G HN 0.510 nan 8.290 nan 0.000 0.551 192 A N 0.265 123.108 122.820 0.039 0.000 1.948 192 A HA -0.072 4.249 4.320 0.001 0.000 0.220 192 A C 2.526 180.133 177.584 0.039 0.000 1.177 192 A CA 2.573 54.636 52.037 0.043 0.000 0.636 192 A CB -0.975 18.055 19.000 0.051 0.000 0.815 192 A HN 0.324 nan 8.150 nan 0.000 0.449 193 T N -0.565 114.027 114.554 0.063 0.000 2.821 193 T HA -0.083 4.267 4.350 0.001 0.000 0.267 193 T C 1.859 176.587 174.700 0.047 0.000 1.046 193 T CA 1.462 63.632 62.100 0.117 0.000 1.139 193 T CB -0.345 68.629 68.868 0.176 0.000 0.871 193 T HN 0.182 nan 8.240 nan 0.000 0.454 194 V N 1.558 121.471 119.914 -0.001 0.000 2.307 194 V HA -0.085 4.036 4.120 0.001 0.000 0.245 194 V C 2.387 178.440 176.094 -0.068 0.000 1.045 194 V CA 1.186 63.444 62.300 -0.070 0.000 1.024 194 V CB -0.720 31.078 31.823 -0.042 0.000 0.651 194 V HN 0.316 nan 8.190 nan 0.000 0.449 195 L N 1.196 122.413 121.223 -0.010 0.000 1.990 195 L HA -0.180 4.161 4.340 0.001 0.000 0.213 195 L C 2.448 179.354 176.870 0.059 0.000 1.072 195 L CA 2.623 57.477 54.840 0.023 0.000 0.755 195 L CB -1.066 41.023 42.059 0.050 0.000 0.889 195 L HN 0.234 nan 8.230 nan 0.000 0.432 196 A N -0.776 122.083 122.820 0.064 0.000 1.902 196 A HA -0.273 4.048 4.320 0.001 0.000 0.217 196 A C 2.466 180.136 177.584 0.143 0.000 1.181 196 A CA 1.996 54.115 52.037 0.136 0.000 0.623 196 A CB -0.673 18.256 19.000 -0.118 0.000 0.818 196 A HN 0.539 nan 8.150 nan 0.000 0.443 197 K N -0.472 119.836 120.400 -0.153 0.000 2.063 197 K HA -0.170 4.151 4.320 0.001 0.000 0.208 197 K C 2.313 178.729 176.600 -0.308 0.000 1.048 197 K CA 1.485 57.390 56.287 -0.637 0.000 0.928 197 K CB -0.189 31.655 32.500 -1.093 0.000 0.713 197 K HN 0.429 nan 8.250 nan 0.000 0.442 198 R N 0.067 120.472 120.500 -0.159 0.000 2.091 198 R HA -0.123 4.218 4.340 0.001 0.000 0.238 198 R C 2.292 178.583 176.300 -0.016 0.000 1.136 198 R CA 1.520 57.572 56.100 -0.081 0.000 0.959 198 R CB -0.359 29.912 30.300 -0.049 0.000 0.856 198 R HN 0.085 nan 8.270 nan 0.000 0.437 199 V N 0.924 120.872 119.914 0.057 0.000 2.261 199 V HA -0.269 3.852 4.120 0.001 0.000 0.246 199 V C 2.486 178.613 176.094 0.055 0.000 1.047 199 V CA 2.018 64.358 62.300 0.066 0.000 1.015 199 V CB -0.808 31.094 31.823 0.132 0.000 0.642 199 V HN 0.427 nan 8.190 nan 0.000 0.446 200 A N -0.889 122.025 122.820 0.156 0.000 1.917 200 A HA -0.332 3.989 4.320 0.001 0.000 0.219 200 A C 2.169 179.811 177.584 0.097 0.000 1.182 200 A CA 2.321 54.464 52.037 0.177 0.000 0.633 200 A CB -0.522 18.698 19.000 0.366 0.000 0.819 200 A HN 0.675 nan 8.150 nan 0.000 0.448 201 Q N -1.240 118.577 119.800 0.028 0.000 2.083 201 Q HA -0.089 4.251 4.340 0.001 0.000 0.198 201 Q C 2.388 178.394 176.000 0.010 0.000 0.969 201 Q CA 1.078 56.888 55.803 0.011 0.000 0.838 201 Q CB -0.176 28.534 28.738 -0.045 0.000 0.900 201 Q HN 0.612 nan 8.270 nan 0.000 0.436 202 R N 0.233 120.731 120.500 -0.003 0.000 2.117 202 R HA -0.172 4.169 4.340 0.001 0.000 0.243 202 R C 2.137 178.436 176.300 -0.003 0.000 1.143 202 R CA 0.979 57.075 56.100 -0.007 0.000 0.968 202 R CB -0.173 30.119 30.300 -0.015 0.000 0.863 202 R HN 0.146 nan 8.270 nan 0.000 0.444 203 L N 0.868 122.092 121.223 0.003 0.000 2.095 203 L HA -0.101 4.240 4.340 0.001 0.000 0.204 203 L C 2.216 179.099 176.870 0.022 0.000 1.080 203 L CA 1.702 56.542 54.840 0.001 0.000 0.759 203 L CB -0.520 41.533 42.059 -0.010 0.000 0.914 203 L HN 0.143 nan 8.230 nan 0.000 0.439 204 E N -1.171 119.056 120.200 0.046 0.000 2.085 204 E HA -0.294 4.057 4.350 0.001 0.000 0.194 204 E C 2.122 178.744 176.600 0.037 0.000 0.994 204 E CA 1.350 57.785 56.400 0.058 0.000 0.801 204 E CB -0.097 29.654 29.700 0.087 0.000 0.743 204 E HN 0.564 nan 8.360 nan 0.000 0.453 205 Q N -0.246 119.569 119.800 0.025 0.000 2.119 205 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 205 Q C 2.051 178.057 176.000 0.010 0.000 0.972 205 Q CA 1.181 56.994 55.803 0.016 0.000 0.847 205 Q CB -0.070 28.673 28.738 0.008 0.000 0.903 205 Q HN 0.352 nan 8.270 nan 0.000 0.433 206 A N 1.118 123.941 122.820 0.005 0.000 1.877 206 A HA -0.114 4.207 4.320 0.001 0.000 0.216 206 A C 1.326 178.912 177.584 0.003 0.000 1.186 206 A CA 1.535 53.572 52.037 -0.001 0.000 0.620 206 A CB -0.202 18.793 19.000 -0.008 0.000 0.822 206 A HN 0.521 nan 8.150 nan 0.000 0.443 207 M N -2.354 117.251 119.600 0.008 0.000 2.389 207 M HA 0.351 4.832 4.480 0.001 0.000 0.206 207 M C -2.484 173.829 176.300 0.021 0.000 0.976 207 M CA -1.729 53.578 55.300 0.011 0.000 0.648 207 M CB 1.678 34.283 32.600 0.008 0.000 1.474 207 M HN -0.107 nan 8.290 nan 0.000 0.398 208 P HA -0.128 nan 4.420 nan 0.000 0.217 208 P C 1.381 178.700 177.300 0.031 0.000 1.150 208 P CA 2.022 65.140 63.100 0.030 0.000 0.832 208 P CB 0.192 31.907 31.700 0.024 0.000 0.787 209 A N -0.010 122.824 122.820 0.023 0.000 1.972 209 A HA -0.103 4.218 4.320 0.001 0.000 0.219 209 A C 2.333 179.933 177.584 0.027 0.000 1.169 209 A CA 1.335 53.386 52.037 0.023 0.000 0.635 209 A CB -1.444 17.566 19.000 0.016 0.000 0.810 209 A HN 0.165 nan 8.150 nan 0.000 0.446 210 L N -1.347 119.893 121.223 0.028 0.000 2.375 210 L HA 0.144 4.485 4.340 0.001 0.000 0.215 210 L C -0.173 176.724 176.870 0.045 0.000 1.108 210 L CA 0.093 54.951 54.840 0.031 0.000 0.830 210 L CB 0.082 42.155 42.059 0.023 0.000 0.959 210 L HN 0.111 nan 8.230 nan 0.000 0.457 211 V N -1.234 118.713 119.914 0.055 0.000 2.925 211 V HA 0.465 4.586 4.120 0.001 0.000 0.311 211 V C -0.477 175.682 176.094 0.108 0.000 1.104 211 V CA -0.486 61.862 62.300 0.081 0.000 0.954 211 V CB 2.555 34.418 31.823 0.068 0.000 1.022 211 V HN 0.008 nan 8.190 nan 0.000 0.427 212 T N 0.766 115.421 114.554 0.170 0.000 2.906 212 T HA 0.509 4.860 4.350 0.001 0.000 0.295 212 T C 0.431 175.348 174.700 0.362 0.000 1.075 212 T CA 0.322 62.547 62.100 0.208 0.000 1.005 212 T CB 1.910 70.871 68.868 0.154 0.000 1.136 212 T HN 0.910 nan 8.240 nan 0.000 0.498 213 S N 0.453 116.375 115.700 0.369 0.000 2.666 213 S HA 0.274 4.745 4.470 0.001 0.000 0.239 213 S C 0.478 175.507 174.600 0.715 0.000 1.031 213 S CA 0.027 58.559 58.200 0.552 0.000 1.015 213 S CB -0.089 63.342 63.200 0.385 0.000 0.981 213 S HN 0.954 nan 8.310 nan 0.000 0.547 214 T N -1.000 113.771 114.554 0.362 0.000 2.863 214 T HA 0.619 4.970 4.350 0.001 0.000 0.285 214 T C 1.067 175.497 174.700 -0.451 0.000 1.009 214 T CA -0.820 61.359 62.100 0.133 0.000 0.989 214 T CB 1.499 70.424 68.868 0.095 0.000 1.004 214 T HN -0.002 nan 8.240 nan 0.000 0.455 215 M N 1.444 120.772 119.600 -0.453 0.000 2.706 215 M HA -0.130 4.351 4.480 0.001 0.000 0.266 215 M C 1.061 177.093 176.300 -0.446 0.000 1.060 215 M CA 1.766 56.714 55.300 -0.587 0.000 1.070 215 M CB -1.312 31.156 32.600 -0.219 0.000 1.241 215 M HN 0.863 nan 8.290 nan 0.000 0.488 216 T N 1.885 116.305 114.554 -0.223 0.000 2.431 216 T HA -0.169 4.182 4.350 0.001 0.000 0.392 216 T C 0.821 175.428 174.700 -0.154 0.000 1.105 216 T CA 0.486 62.501 62.100 -0.142 0.000 3.856 216 T CB -0.479 68.335 68.868 -0.089 0.000 0.620 216 T HN 0.346 nan 8.240 nan 0.000 0.213 217 K N 1.836 122.162 120.400 -0.123 0.000 2.127 217 K HA -0.209 4.112 4.320 0.001 0.000 0.208 217 K C 2.579 179.139 176.600 -0.066 0.000 1.047 217 K CA 1.679 57.910 56.287 -0.093 0.000 0.927 217 K CB -0.276 32.189 32.500 -0.057 0.000 0.716 217 K HN 0.629 nan 8.250 nan 0.000 0.450 218 S N 1.049 116.717 115.700 -0.053 0.000 2.387 218 S HA -0.140 4.331 4.470 0.001 0.000 0.230 218 S C 1.628 176.208 174.600 -0.033 0.000 1.035 218 S CA 1.150 59.329 58.200 -0.034 0.000 1.014 218 S CB -0.093 63.091 63.200 -0.027 0.000 0.836 218 S HN 0.296 nan 8.310 nan 0.000 0.466 219 L N 0.350 121.544 121.223 -0.048 0.000 2.693 219 L HA 0.326 4.667 4.340 0.001 0.000 0.235 219 L C 2.285 179.134 176.870 -0.035 0.000 1.127 219 L CA -0.261 54.559 54.840 -0.035 0.000 0.914 219 L CB -0.102 41.939 42.059 -0.031 0.000 1.193 219 L HN 0.120 nan 8.230 nan 0.000 0.502 220 R N 1.305 121.772 120.500 -0.054 0.000 2.148 220 R HA 0.110 4.451 4.340 0.001 0.000 0.223 220 R C 1.052 177.354 176.300 0.004 0.000 1.088 220 R CA 0.510 56.589 56.100 -0.035 0.000 0.985 220 R CB -0.340 29.926 30.300 -0.057 0.000 0.880 220 R HN 0.232 nan 8.270 nan 0.000 0.451 221 A N 0.609 123.429 122.820 -0.001 0.000 2.520 221 A HA 0.391 4.712 4.320 0.001 0.000 0.245 221 A C 1.221 178.813 177.584 0.013 0.000 1.072 221 A CA 0.751 52.793 52.037 0.007 0.000 0.761 221 A CB -0.124 18.878 19.000 0.003 0.000 1.004 221 A HN 0.520 nan 8.150 nan 0.000 0.499 222 G N 1.564 110.375 108.800 0.017 0.000 2.189 222 G HA2 -0.260 3.701 3.960 0.001 0.000 0.267 222 G HA3 -0.260 3.701 3.960 0.001 0.000 0.267 222 G C 0.255 175.171 174.900 0.026 0.000 0.975 222 G CA 1.229 46.340 45.100 0.019 0.000 0.644 222 G HN 0.899 nan 8.290 nan 0.000 0.537 223 K N -1.113 119.308 120.400 0.036 0.000 2.395 223 K HA 0.700 5.021 4.320 0.001 0.000 0.245 223 K C -0.605 176.039 176.600 0.073 0.000 1.017 223 K CA -0.951 55.368 56.287 0.052 0.000 0.852 223 K CB 2.783 35.318 32.500 0.058 0.000 1.311 223 K HN 0.024 nan 8.250 nan 0.000 0.452 224 V N 2.363 122.330 119.914 0.088 0.000 2.347 224 V HA 0.234 4.355 4.120 0.001 0.000 0.280 224 V C -0.850 175.354 176.094 0.184 0.000 1.021 224 V CA -0.637 61.726 62.300 0.105 0.000 0.847 224 V CB 0.658 32.518 31.823 0.062 0.000 0.990 224 V HN 0.551 nan 8.190 nan 0.000 0.444 225 F N 6.693 126.657 119.950 0.023 0.000 2.434 225 F HA 0.408 4.937 4.527 0.002 0.000 0.358 225 F C 0.234 176.065 175.800 0.052 0.000 1.136 225 F CA -0.875 57.146 58.000 0.036 0.000 1.157 225 F CB 0.812 39.821 39.000 0.014 0.000 1.167 225 F HN 0.263 nan 8.300 nan 0.000 0.539 226 V N 6.341 126.235 119.914 -0.032 0.000 2.326 226 V HA 0.026 4.146 4.120 0.001 0.000 0.249 226 V C 0.014 175.871 176.094 -0.395 0.000 1.114 226 V CA -0.444 61.780 62.300 -0.127 0.000 1.028 226 V CB 0.021 31.899 31.823 0.092 0.000 1.170 226 V HN 0.553 nan 8.190 nan 0.000 0.494 227 D N 5.386 125.253 120.400 -0.888 0.000 2.336 227 D HA 0.086 4.727 4.640 0.001 0.000 0.249 227 D C 0.896 176.959 176.300 -0.396 0.000 1.213 227 D CA -0.525 52.846 54.000 -1.048 0.000 0.870 227 D CB 0.584 40.760 40.800 -1.040 0.000 1.076 227 D HN 0.645 nan 8.370 nan 0.000 0.483 228 W N 2.858 124.066 121.300 -0.153 0.000 3.211 228 W HA 0.069 4.730 4.660 0.001 0.000 0.292 228 W C 0.860 177.290 176.519 -0.149 0.000 1.268 228 W CA 0.106 57.354 57.345 -0.161 0.000 1.702 228 W CB -1.073 28.374 29.460 -0.020 0.000 1.092 228 W HN 0.427 nan 8.180 nan 0.000 0.643 229 S N 0.572 115.889 115.700 -0.638 0.000 2.527 229 S HA -0.081 4.390 4.470 0.001 0.000 0.222 229 S C 1.431 175.919 174.600 -0.187 0.000 0.985 229 S CA 0.473 58.354 58.200 -0.531 0.000 0.921 229 S CB -0.417 62.249 63.200 -0.889 0.000 0.772 229 S HN 0.327 nan 8.310 nan 0.000 0.529 230 Q N 1.054 120.747 119.800 -0.178 0.000 2.444 230 Q HA 0.228 4.569 4.340 0.001 0.000 0.206 230 Q C 1.032 176.994 176.000 -0.064 0.000 0.948 230 Q CA 0.125 55.864 55.803 -0.106 0.000 0.946 230 Q CB -0.120 28.555 28.738 -0.105 0.000 1.027 230 Q HN 0.565 nan 8.270 nan 0.000 0.513 231 N N 0.200 118.870 118.700 -0.049 0.000 2.494 231 N HA -0.052 4.689 4.740 0.001 0.000 0.182 231 N C 0.523 176.075 175.510 0.070 0.000 1.076 231 N CA 0.194 53.244 53.050 -0.000 0.000 0.908 231 N CB 0.245 38.719 38.487 -0.022 0.000 0.967 231 N HN 0.049 nan 8.380 nan 0.000 0.449 232 S N -0.057 115.686 115.700 0.072 0.000 2.558 232 S HA 0.117 4.588 4.470 0.001 0.000 0.288 232 S C 1.585 176.265 174.600 0.134 0.000 1.318 232 S CA -0.211 58.047 58.200 0.096 0.000 1.056 232 S CB 1.019 64.263 63.200 0.074 0.000 0.853 232 S HN 0.346 nan 8.310 nan 0.000 0.505 233 G N 2.184 111.079 108.800 0.159 0.000 2.471 233 G HA2 -0.111 3.850 3.960 0.001 0.000 0.219 233 G HA3 -0.111 3.850 3.960 0.001 0.000 0.219 233 G C 1.236 176.350 174.900 0.358 0.000 1.125 233 G CA 0.722 45.996 45.100 0.290 0.000 0.775 233 G HN 1.057 nan 8.290 nan 0.000 0.548 234 S N -1.413 114.393 115.700 0.176 0.000 2.572 234 S HA 0.415 4.886 4.470 0.001 0.000 0.228 234 S C 0.554 175.193 174.600 0.064 0.000 0.963 234 S CA -0.442 57.838 58.200 0.133 0.000 0.939 234 S CB 0.489 63.738 63.200 0.081 0.000 0.804 234 S HN 0.243 nan 8.310 nan 0.000 0.480 235 K N 0.137 120.570 120.400 0.054 0.000 2.280 235 K HA 0.705 5.026 4.320 0.001 0.000 0.234 235 K C -0.851 175.732 176.600 -0.028 0.000 1.028 235 K CA -0.601 55.682 56.287 -0.006 0.000 0.882 235 K CB 1.871 34.358 32.500 -0.021 0.000 1.194 235 K HN 0.066 nan 8.250 nan 0.000 0.458 236 T N 0.115 114.650 114.554 -0.033 0.000 2.900 236 T HA 0.471 4.822 4.350 0.001 0.000 0.303 236 T C -1.602 173.124 174.700 0.044 0.000 1.142 236 T CA -0.508 61.581 62.100 -0.018 0.000 1.007 236 T CB 1.743 70.609 68.868 -0.003 0.000 1.156 236 T HN 0.556 nan 8.240 nan 0.000 0.490 237 T N 2.288 116.875 114.554 0.054 0.000 2.933 237 T HA 0.482 4.833 4.350 0.001 0.000 0.305 237 T C -0.472 174.217 174.700 -0.019 0.000 1.092 237 T CA -0.590 61.526 62.100 0.027 0.000 1.008 237 T CB 1.616 70.424 68.868 -0.100 0.000 1.102 237 T HN 0.633 nan 8.240 nan 0.000 0.469 238 I N 3.099 123.585 120.570 -0.139 0.000 2.826 238 I HA 0.315 4.486 4.170 0.001 0.000 0.295 238 I C 0.690 176.700 176.117 -0.178 0.000 1.213 238 I CA 0.273 61.358 61.300 -0.358 0.000 1.436 238 I CB -0.037 37.799 38.000 -0.274 0.000 1.348 238 I HN 0.816 nan 8.210 nan 0.000 0.570 239 A N 8.770 131.514 122.820 -0.127 0.000 2.440 239 A HA 0.492 4.813 4.320 0.001 0.000 0.251 239 A C -2.295 175.279 177.584 -0.018 0.000 1.089 239 A CA -1.278 50.734 52.037 -0.042 0.000 0.779 239 A CB -0.647 18.362 19.000 0.014 0.000 1.022 239 A HN 0.644 nan 8.150 nan 0.000 0.492 240 P HA 0.097 nan 4.420 nan 0.000 0.261 240 P C -0.437 176.924 177.300 0.102 0.000 1.173 240 P CA 1.105 64.120 63.100 -0.141 0.000 0.760 240 P CB -0.116 31.386 31.700 -0.331 0.000 0.783 241 Y N -1.021 119.327 120.300 0.080 0.000 4.884 241 Y HA -0.256 4.295 4.550 0.002 0.000 0.276 241 Y C 1.147 177.225 175.900 0.297 0.000 0.915 241 Y CA 1.201 59.408 58.100 0.178 0.000 1.768 241 Y CB -2.202 36.346 38.460 0.148 0.000 1.172 241 Y HN 0.355 nan 8.280 nan 0.000 0.470 242 S N 1.006 116.906 115.700 0.333 0.000 2.572 242 S HA 0.413 4.884 4.470 0.001 0.000 0.279 242 S C 0.435 175.166 174.600 0.219 0.000 1.341 242 S CA -0.516 57.896 58.200 0.354 0.000 1.043 242 S CB 0.353 63.656 63.200 0.173 0.000 0.887 242 S HN 0.272 nan 8.310 nan 0.000 0.516 243 L N 3.820 125.158 121.223 0.192 0.000 2.476 243 L HA 0.379 4.720 4.340 0.001 0.000 0.264 243 L C 0.710 177.598 176.870 0.029 0.000 1.224 243 L CA -0.461 54.367 54.840 -0.020 0.000 0.821 243 L CB 0.303 42.301 42.059 -0.102 0.000 1.101 243 L HN 0.598 nan 8.230 nan 0.000 0.488 244 R N 0.569 121.058 120.500 -0.018 0.000 2.589 244 R HA 0.307 4.648 4.340 0.001 0.000 0.293 244 R C 0.101 176.291 176.300 -0.183 0.000 0.963 244 R CA -0.850 55.225 56.100 -0.041 0.000 0.905 244 R CB 1.403 31.700 30.300 -0.006 0.000 1.144 244 R HN 0.737 nan 8.270 nan 0.000 0.459 245 G N 2.793 111.273 108.800 -0.533 0.000 3.401 245 G HA2 0.127 4.088 3.960 0.001 0.000 0.251 245 G HA3 0.127 4.088 3.960 0.001 0.000 0.251 245 G C 0.206 174.672 174.900 -0.723 0.000 0.960 245 G CA -0.207 44.092 45.100 -1.334 0.000 1.900 245 G HN 0.248 nan 8.290 nan 0.000 0.645 246 R N -0.758 119.569 120.500 -0.289 0.000 2.797 246 R HA 0.397 4.737 4.340 0.001 0.000 0.251 246 R C 1.973 178.242 176.300 -0.052 0.000 1.107 246 R CA -0.076 55.958 56.100 -0.110 0.000 1.084 246 R CB 0.593 30.897 30.300 0.007 0.000 1.205 246 R HN 0.227 nan 8.270 nan 0.000 0.515 247 T N -2.032 112.514 114.554 -0.013 0.000 2.929 247 T HA -0.096 4.255 4.350 0.001 0.000 0.271 247 T C 0.578 175.224 174.700 -0.090 0.000 1.085 247 T CA 1.148 63.214 62.100 -0.057 0.000 1.125 247 T CB -0.191 68.641 68.868 -0.061 0.000 0.874 247 T HN 0.393 nan 8.240 nan 0.000 0.494 248 H N 1.617 120.740 119.070 0.088 0.000 2.469 248 H HA 0.310 4.867 4.556 0.001 0.000 0.342 248 H C -2.611 172.693 175.328 -0.040 0.000 1.115 248 H CA -2.381 53.684 56.048 0.029 0.000 1.204 248 H CB 1.978 31.722 29.762 -0.030 0.000 1.492 248 H HN 0.094 nan 8.280 nan 0.000 0.499 249 P HA -0.036 nan 4.420 nan 0.000 0.231 249 P C 0.347 177.523 177.300 -0.207 0.000 1.756 249 P CA -0.131 62.604 63.100 -0.609 0.000 0.990 249 P CB -0.961 30.132 31.700 -1.012 0.000 1.973 250 T N -1.480 113.022 114.554 -0.087 0.000 2.788 250 T HA 0.468 4.819 4.350 0.001 0.000 0.280 250 T C 0.174 174.821 174.700 -0.088 0.000 0.984 250 T CA -0.540 61.515 62.100 -0.074 0.000 0.972 250 T CB 0.976 69.823 68.868 -0.035 0.000 1.039 250 T HN -0.025 nan 8.240 nan 0.000 0.530 251 V N 0.244 120.119 119.914 -0.064 0.000 2.925 251 V HA 0.660 4.781 4.120 0.001 0.000 0.311 251 V C 0.255 176.342 176.094 -0.012 0.000 1.104 251 V CA -1.297 60.981 62.300 -0.035 0.000 0.954 251 V CB 1.915 33.732 31.823 -0.010 0.000 1.022 251 V HN 1.278 nan 8.190 nan 0.000 0.427 252 A N 2.935 125.759 122.820 0.007 0.000 2.785 252 A HA 0.635 4.956 4.320 0.001 0.000 0.294 252 A C 0.531 178.046 177.584 -0.116 0.000 1.597 252 A CA 0.430 52.459 52.037 -0.014 0.000 1.283 252 A CB -0.603 18.398 19.000 0.002 0.000 1.088 252 A HN 1.300 nan 8.150 nan 0.000 0.568 253 A N 4.967 127.718 122.820 -0.116 0.000 2.260 253 A HA 0.703 5.024 4.320 0.001 0.000 0.314 253 A C -2.663 174.795 177.584 -0.210 0.000 1.257 253 A CA -1.858 50.066 52.037 -0.189 0.000 0.871 253 A CB 0.358 19.304 19.000 -0.090 0.000 1.166 253 A HN 0.517 nan 8.150 nan 0.000 0.522 254 P HA 0.205 nan 4.420 nan 0.000 0.266 254 P C -0.440 176.782 177.300 -0.130 0.000 1.195 254 P CA 0.223 63.192 63.100 -0.219 0.000 0.768 254 P CB 0.516 32.063 31.700 -0.255 0.000 0.838 255 R N 0.432 120.855 120.500 -0.129 0.000 2.867 255 R HA 0.572 4.912 4.340 0.001 0.000 0.268 255 R C 0.077 176.291 176.300 -0.144 0.000 1.014 255 R CA -0.682 55.342 56.100 -0.128 0.000 0.946 255 R CB 0.621 30.822 30.300 -0.165 0.000 1.208 255 R HN 0.438 nan 8.270 nan 0.000 0.477 256 T N -3.024 111.474 114.554 -0.093 0.000 2.874 256 T HA 0.236 4.587 4.350 0.001 0.000 0.281 256 T C 0.689 175.318 174.700 -0.118 0.000 0.994 256 T CA -0.516 61.554 62.100 -0.050 0.000 1.015 256 T CB 0.751 69.647 68.868 0.047 0.000 1.028 256 T HN 0.592 nan 8.240 nan 0.000 0.523 257 W N 0.604 121.908 121.300 0.006 0.000 2.467 257 W HA 0.251 4.912 4.660 0.001 0.000 0.275 257 W C 2.654 179.167 176.519 -0.010 0.000 1.239 257 W CA 0.461 57.800 57.345 -0.009 0.000 1.266 257 W CB -0.382 29.062 29.460 -0.027 0.000 1.112 257 W HN 0.907 nan 8.180 nan 0.000 0.576 258 A N 0.003 122.934 122.820 0.186 0.000 2.067 258 A HA -0.119 4.202 4.320 0.001 0.000 0.217 258 A C 1.717 179.336 177.584 0.058 0.000 1.156 258 A CA 1.174 53.276 52.037 0.109 0.000 0.683 258 A CB -0.440 18.609 19.000 0.081 0.000 0.808 258 A HN 0.336 nan 8.150 nan 0.000 0.455 259 E N 0.078 120.295 120.200 0.029 0.000 2.072 259 E HA -0.137 4.214 4.350 0.001 0.000 0.191 259 E C 1.817 178.410 176.600 -0.012 0.000 0.985 259 E CA 1.092 57.489 56.400 -0.005 0.000 0.801 259 E CB -0.277 29.403 29.700 -0.034 0.000 0.750 259 E HN 0.653 nan 8.360 nan 0.000 0.452 260 L N 1.155 122.369 121.223 -0.015 0.000 2.046 260 L HA -0.207 4.134 4.340 0.001 0.000 0.208 260 L C 1.832 178.714 176.870 0.021 0.000 1.077 260 L CA 0.979 55.812 54.840 -0.010 0.000 0.747 260 L CB -0.521 41.532 42.059 -0.011 0.000 0.896 260 L HN 0.032 nan 8.230 nan 0.000 0.432 261 D N -0.094 120.335 120.400 0.048 0.000 2.357 261 D HA -0.156 4.485 4.640 0.001 0.000 0.216 261 D C 0.616 176.928 176.300 0.020 0.000 0.973 261 D CA 0.923 54.948 54.000 0.041 0.000 0.912 261 D CB -0.527 40.302 40.800 0.049 0.000 0.900 261 D HN 0.282 nan 8.370 nan 0.000 0.501 262 D N 0.022 120.428 120.400 0.011 0.000 2.339 262 D HA 0.018 4.659 4.640 0.001 0.000 0.256 262 D C -1.367 174.930 176.300 -0.004 0.000 1.214 262 D CA -1.805 52.196 54.000 0.001 0.000 0.877 262 D CB 1.326 42.123 40.800 -0.005 0.000 1.111 262 D HN -0.077 nan 8.370 nan 0.000 0.478 263 P HA -0.182 nan 4.420 nan 0.000 0.216 263 P C 0.610 177.903 177.300 -0.011 0.000 1.153 263 P CA 1.179 64.276 63.100 -0.005 0.000 0.858 263 P CB 0.058 31.755 31.700 -0.004 0.000 0.789 264 A N -0.905 121.906 122.820 -0.014 0.000 2.327 264 A HA 0.170 4.490 4.320 0.001 0.000 0.228 264 A C 0.895 178.463 177.584 -0.027 0.000 1.275 264 A CA -0.480 51.545 52.037 -0.020 0.000 0.875 264 A CB -1.389 17.599 19.000 -0.021 0.000 0.925 264 A HN 0.211 nan 8.150 nan 0.000 0.493 265 L N 1.244 122.451 121.223 -0.026 0.000 2.543 265 L HA 0.213 4.554 4.340 0.001 0.000 0.285 265 L C 0.555 177.401 176.870 -0.041 0.000 1.236 265 L CA 0.345 55.165 54.840 -0.034 0.000 0.871 265 L CB 0.354 42.392 42.059 -0.034 0.000 1.121 265 L HN 0.651 nan 8.230 nan 0.000 0.501 266 R N 2.606 123.076 120.500 -0.049 0.000 2.906 266 R HA 0.556 4.897 4.340 0.001 0.000 0.258 266 R C -1.209 175.055 176.300 -0.061 0.000 1.156 266 R CA -1.162 54.905 56.100 -0.056 0.000 0.996 266 R CB 0.564 30.826 30.300 -0.064 0.000 1.259 266 R HN 0.457 nan 8.270 nan 0.000 0.462 267 Q N 0.444 120.205 119.800 -0.065 0.000 2.317 267 Q HA 0.403 4.744 4.340 0.001 0.000 0.229 267 Q C -0.507 175.448 176.000 -0.075 0.000 0.984 267 Q CA -0.333 55.431 55.803 -0.064 0.000 0.911 267 Q CB 1.073 29.778 28.738 -0.055 0.000 1.217 267 Q HN 0.446 nan 8.270 nan 0.000 0.501 268 L N 1.018 122.198 121.223 -0.071 0.000 2.333 268 L HA 0.354 4.695 4.340 0.001 0.000 0.280 268 L C 0.050 176.864 176.870 -0.093 0.000 1.004 268 L CA -0.642 54.150 54.840 -0.080 0.000 0.820 268 L CB 1.869 43.890 42.059 -0.062 0.000 1.247 268 L HN 0.536 nan 8.230 nan 0.000 0.416 269 S N 0.507 116.128 115.700 -0.133 0.000 2.608 269 S HA 0.041 4.511 4.470 0.001 0.000 0.261 269 S C 0.853 175.324 174.600 -0.214 0.000 1.314 269 S CA -0.487 57.601 58.200 -0.186 0.000 0.992 269 S CB 0.449 63.490 63.200 -0.264 0.000 0.935 269 S HN 0.649 nan 8.310 nan 0.000 0.564 270 Y N 0.938 121.069 120.300 -0.282 0.000 2.224 270 Y HA -0.166 4.385 4.550 0.001 0.000 0.289 270 Y C 1.717 177.581 175.900 -0.061 0.000 1.146 270 Y CA 1.512 59.396 58.100 -0.361 0.000 1.182 270 Y CB -0.987 36.980 38.460 -0.822 0.000 0.983 270 Y HN 0.614 nan 8.280 nan 0.000 0.524 271 D N 0.873 120.854 120.400 -0.698 0.000 2.084 271 D HA -0.203 4.438 4.640 0.001 0.000 0.196 271 D C 1.609 177.825 176.300 -0.141 0.000 0.985 271 D CA 1.548 55.331 54.000 -0.361 0.000 0.826 271 D CB -0.880 39.612 40.800 -0.513 0.000 0.978 271 D HN 0.614 nan 8.370 nan 0.000 0.456 272 E N 0.618 120.714 120.200 -0.172 0.000 2.086 272 E HA -0.189 4.162 4.350 0.001 0.000 0.205 272 E C 2.406 178.999 176.600 -0.010 0.000 1.027 272 E CA 1.486 57.836 56.400 -0.084 0.000 0.830 272 E CB -0.256 29.387 29.700 -0.095 0.000 0.751 272 E HN 0.114 nan 8.360 nan 0.000 0.456 273 V N 1.310 121.244 119.914 0.033 0.000 2.392 273 V HA -0.261 3.860 4.120 0.001 0.000 0.249 273 V C 2.287 178.479 176.094 0.162 0.000 1.059 273 V CA 1.506 63.887 62.300 0.135 0.000 1.051 273 V CB -0.439 31.529 31.823 0.242 0.000 0.658 273 V HN 0.257 nan 8.190 nan 0.000 0.455 274 L N 0.377 121.691 121.223 0.152 0.000 2.027 274 L HA -0.156 4.185 4.340 0.001 0.000 0.206 274 L C 2.803 179.702 176.870 0.049 0.000 1.074 274 L CA 2.171 57.072 54.840 0.101 0.000 0.745 274 L CB -0.950 41.179 42.059 0.117 0.000 0.898 274 L HN 0.575 nan 8.230 nan 0.000 0.433 275 T N -2.935 111.637 114.554 0.030 0.000 3.035 275 T HA -0.141 4.210 4.350 0.001 0.000 0.268 275 T C 1.898 176.609 174.700 0.018 0.000 1.109 275 T CA 0.681 62.788 62.100 0.012 0.000 1.119 275 T CB -0.164 68.700 68.868 -0.008 0.000 0.900 275 T HN 0.236 nan 8.240 nan 0.000 0.503 276 R N -0.098 120.422 120.500 0.034 0.000 2.161 276 R HA 0.350 4.691 4.340 0.001 0.000 0.213 276 R C 2.209 178.542 176.300 0.054 0.000 1.055 276 R CA 0.729 56.854 56.100 0.041 0.000 0.996 276 R CB -0.248 30.080 30.300 0.046 0.000 0.901 276 R HN 0.445 nan 8.270 nan 0.000 0.456 277 I N 0.245 120.851 120.570 0.061 0.000 2.233 277 I HA -0.169 4.002 4.170 0.001 0.000 0.243 277 I C 2.523 178.651 176.117 0.018 0.000 1.093 277 I CA 0.973 62.298 61.300 0.042 0.000 1.380 277 I CB -0.395 37.611 38.000 0.010 0.000 1.067 277 I HN 0.116 nan 8.210 nan 0.000 0.413 278 A N 2.001 124.828 122.820 0.012 0.000 1.940 278 A HA -0.280 4.041 4.320 0.001 0.000 0.221 278 A C 2.346 179.934 177.584 0.007 0.000 1.190 278 A CA 2.656 54.696 52.037 0.004 0.000 0.647 278 A CB -0.732 18.271 19.000 0.004 0.000 0.821 278 A HN 0.614 nan 8.150 nan 0.000 0.457 279 R N -2.643 117.865 120.500 0.013 0.000 2.282 279 R HA 0.182 4.523 4.340 0.001 0.000 0.195 279 R C 0.267 176.578 176.300 0.019 0.000 0.909 279 R CA 0.922 57.030 56.100 0.013 0.000 1.039 279 R CB 0.056 30.363 30.300 0.012 0.000 1.015 279 R HN 0.311 nan 8.270 nan 0.000 0.513 280 D N 0.031 120.447 120.400 0.026 0.000 2.482 280 D HA 0.212 4.853 4.640 0.001 0.000 0.251 280 D C 0.984 177.308 176.300 0.040 0.000 1.073 280 D CA 1.186 55.207 54.000 0.036 0.000 0.892 280 D CB 1.129 41.955 40.800 0.043 0.000 1.202 280 D HN 0.342 nan 8.370 nan 0.000 0.496 281 G N 1.245 110.068 108.800 0.037 0.000 2.508 281 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 281 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 281 G C -1.006 173.933 174.900 0.064 0.000 1.287 281 G CA -0.203 44.917 45.100 0.033 0.000 0.916 281 G HN 0.192 nan 8.290 nan 0.000 0.574 282 D N 0.778 121.217 120.400 0.066 0.000 2.317 282 D HA 0.534 5.175 4.640 0.001 0.000 0.234 282 D C 1.837 178.204 176.300 0.112 0.000 1.112 282 D CA -0.504 53.574 54.000 0.131 0.000 0.840 282 D CB 0.733 41.603 40.800 0.116 0.000 1.078 282 D HN 0.408 nan 8.370 nan 0.000 0.486 283 L N 3.086 124.379 121.223 0.118 0.000 2.275 283 L HA -0.064 4.277 4.340 0.001 0.000 0.215 283 L C 1.559 178.435 176.870 0.010 0.000 1.119 283 L CA 0.710 55.605 54.840 0.092 0.000 0.790 283 L CB -0.132 41.982 42.059 0.092 0.000 0.919 283 L HN 0.475 nan 8.230 nan 0.000 0.443 284 L N -0.634 120.537 121.223 -0.086 0.000 2.728 284 L HA 0.062 4.403 4.340 0.001 0.000 0.235 284 L C 1.786 178.569 176.870 -0.145 0.000 1.197 284 L CA -0.093 54.519 54.840 -0.379 0.000 0.992 284 L CB -0.289 41.434 42.059 -0.560 0.000 1.263 284 L HN 0.209 nan 8.230 nan 0.000 0.484 285 E N 1.248 121.430 120.200 -0.032 0.000 2.219 285 E HA -0.198 4.152 4.350 0.001 0.000 0.198 285 E C 1.928 178.521 176.600 -0.012 0.000 0.998 285 E CA 1.240 57.649 56.400 0.015 0.000 0.818 285 E CB 0.272 29.989 29.700 0.028 0.000 0.741 285 E HN 0.486 nan 8.360 nan 0.000 0.477 286 R N -0.555 119.898 120.500 -0.077 0.000 2.308 286 R HA 0.056 4.396 4.340 0.001 0.000 0.202 286 R C 2.167 178.431 176.300 -0.061 0.000 0.898 286 R CA 0.027 56.124 56.100 -0.004 0.000 1.046 286 R CB -0.042 30.352 30.300 0.157 0.000 1.026 286 R HN 0.147 nan 8.270 nan 0.000 0.512 287 L N 1.535 122.563 121.223 -0.325 0.000 2.127 287 L HA -0.113 4.227 4.340 0.001 0.000 0.211 287 L C 0.556 177.416 176.870 -0.016 0.000 1.089 287 L CA 1.964 56.652 54.840 -0.254 0.000 0.757 287 L CB 0.067 41.816 42.059 -0.517 0.000 0.899 287 L HN 0.072 nan 8.230 nan 0.000 0.434 288 D N -0.679 119.741 120.400 0.034 0.000 2.673 288 D HA 0.286 4.927 4.640 0.001 0.000 0.278 288 D C 0.573 176.881 176.300 0.015 0.000 1.393 288 D CA 0.440 54.470 54.000 0.049 0.000 0.805 288 D CB 0.554 41.407 40.800 0.090 0.000 1.110 288 D HN 0.347 nan 8.370 nan 0.000 0.476 289 A N 0.000 122.832 122.820 0.020 0.000 2.254 289 A HA 0.000 4.321 4.320 0.001 0.000 0.244 289 A CA 0.000 52.045 52.037 0.013 0.000 0.836 289 A CB 0.000 19.017 19.000 0.027 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486