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 1nc4_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKLQESGPGL VQPSQSLSIT cTVSGFSLTD YGVHWVRQSP GKGLEWLGVI DATA SEQUENCE WSGGGTAYTA AFISRLNIYK DNSKNQVFFE MNSLQANDTA MYYcARRGSY DATA SEQUENCE PYNYFDVWGQ GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.143 176.094 0.082 0.000 1.182 2 V CA 0.000 62.353 62.300 0.088 0.000 1.235 2 V CB 0.000 31.837 31.823 0.023 0.000 1.184 3 K N 5.656 126.125 120.400 0.114 0.000 2.532 3 K HA 0.757 5.079 4.320 0.004 0.000 0.265 3 K C -1.807 174.841 176.600 0.080 0.000 0.948 3 K CA -0.917 55.415 56.287 0.076 0.000 0.842 3 K CB 2.219 34.735 32.500 0.028 0.000 1.392 3 K HN 0.736 nan 8.250 nan 0.000 0.436 4 L N 3.679 124.936 121.223 0.055 0.000 2.377 4 L HA 0.411 4.754 4.340 0.004 0.000 0.270 4 L C -0.631 176.232 176.870 -0.012 0.000 0.991 4 L CA -0.839 54.006 54.840 0.010 0.000 0.851 4 L CB 1.556 43.613 42.059 -0.002 0.000 1.218 4 L HN 0.531 nan 8.230 nan 0.000 0.420 5 Q N 2.765 122.546 119.800 -0.031 0.000 2.278 5 Q HA 0.399 4.741 4.340 0.004 0.000 0.257 5 Q C -0.717 175.272 176.000 -0.017 0.000 0.928 5 Q CA -0.369 55.422 55.803 -0.019 0.000 0.932 5 Q CB 2.505 31.230 28.738 -0.022 0.000 1.221 5 Q HN 0.539 nan 8.270 nan 0.000 0.434 6 E N 1.228 121.427 120.200 -0.001 0.000 2.204 6 E HA 0.384 4.736 4.350 0.004 0.000 0.276 6 E C -0.913 175.699 176.600 0.020 0.000 0.974 6 E CA -0.536 55.877 56.400 0.021 0.000 0.815 6 E CB 1.638 31.352 29.700 0.023 0.000 1.119 6 E HN 0.570 nan 8.360 nan 0.000 0.393 7 S N 0.802 116.524 115.700 0.037 0.000 2.736 7 S HA 0.774 5.247 4.470 0.004 0.000 0.285 7 S C -0.464 174.155 174.600 0.032 0.000 1.163 7 S CA -0.845 57.370 58.200 0.025 0.000 1.025 7 S CB 1.625 64.839 63.200 0.022 0.000 1.030 7 S HN 0.628 nan 8.310 nan 0.000 0.486 8 G N 2.912 111.716 108.800 0.007 0.000 2.768 8 G HA2 0.607 4.570 3.960 0.004 0.000 0.297 8 G HA3 0.607 4.570 3.960 0.004 0.000 0.297 8 G C -1.856 173.028 174.900 -0.025 0.000 1.430 8 G CA -1.139 43.957 45.100 -0.007 0.000 1.030 8 G HN 0.499 nan 8.290 nan 0.000 0.553 9 P HA -0.018 nan 4.420 nan 0.000 0.212 9 P C 1.494 178.766 177.300 -0.046 0.000 1.178 9 P CA 2.685 65.763 63.100 -0.037 0.000 0.915 9 P CB 0.280 31.961 31.700 -0.032 0.000 0.788 10 G N -0.496 108.276 108.800 -0.047 0.000 3.151 10 G HA2 -0.160 3.802 3.960 0.004 0.000 0.197 10 G HA3 -0.160 3.802 3.960 0.004 0.000 0.197 10 G C -0.166 174.715 174.900 -0.032 0.000 1.682 10 G CA -0.087 44.985 45.100 -0.046 0.000 1.205 10 G HN 0.375 nan 8.290 nan 0.000 0.510 11 L N 2.325 123.534 121.223 -0.023 0.000 2.369 11 L HA 0.570 4.912 4.340 0.004 0.000 0.279 11 L C -0.273 176.610 176.870 0.021 0.000 1.108 11 L CA -0.234 54.613 54.840 0.012 0.000 0.852 11 L CB 1.104 43.182 42.059 0.032 0.000 1.169 11 L HN 0.200 nan 8.230 nan 0.000 0.452 12 V N 4.592 124.528 119.914 0.037 0.000 2.656 12 V HA 0.322 4.445 4.120 0.004 0.000 0.307 12 V C -0.235 175.892 176.094 0.056 0.000 1.051 12 V CA -0.826 61.493 62.300 0.032 0.000 0.893 12 V CB 2.034 33.867 31.823 0.017 0.000 0.999 12 V HN 0.692 nan 8.190 nan 0.000 0.426 13 Q N 3.852 123.679 119.800 0.045 0.000 2.259 13 Q HA 0.360 4.703 4.340 0.004 0.000 0.246 13 Q C -2.467 173.558 176.000 0.041 0.000 0.920 13 Q CA -1.759 54.073 55.803 0.050 0.000 0.895 13 Q CB 1.365 30.126 28.738 0.038 0.000 1.220 13 Q HN 0.446 nan 8.270 nan 0.000 0.439 14 P HA -0.095 nan 4.420 nan 0.000 0.264 14 P C -0.384 176.929 177.300 0.021 0.000 1.183 14 P CA 0.843 63.965 63.100 0.036 0.000 0.763 14 P CB 0.560 32.281 31.700 0.035 0.000 0.807 15 S N -0.984 114.725 115.700 0.016 0.000 2.857 15 S HA -0.189 4.284 4.470 0.004 0.000 0.268 15 S C 0.384 174.982 174.600 -0.003 0.000 1.297 15 S CA 0.985 59.187 58.200 0.003 0.000 1.280 15 S CB -1.480 61.720 63.200 -0.000 0.000 1.562 15 S HN 0.640 nan 8.310 nan 0.000 0.661 16 Q N 0.754 120.555 119.800 0.002 0.000 2.207 16 Q HA 0.656 4.999 4.340 0.004 0.000 0.237 16 Q C 0.379 176.372 176.000 -0.011 0.000 0.998 16 Q CA -0.180 55.620 55.803 -0.005 0.000 0.951 16 Q CB 1.163 29.901 28.738 -0.001 0.000 1.213 16 Q HN 0.471 nan 8.270 nan 0.000 0.499 17 S N -0.138 115.549 115.700 -0.021 0.000 2.713 17 S HA 0.660 5.133 4.470 0.004 0.000 0.283 17 S C -0.904 173.678 174.600 -0.030 0.000 1.161 17 S CA -0.769 57.412 58.200 -0.032 0.000 0.999 17 S CB 0.969 64.140 63.200 -0.047 0.000 1.039 17 S HN 0.423 nan 8.310 nan 0.000 0.548 18 L N 1.077 122.276 121.223 -0.041 0.000 2.385 18 L HA 0.774 5.117 4.340 0.004 0.000 0.273 18 L C -0.668 176.191 176.870 -0.019 0.000 0.990 18 L CA -0.066 54.750 54.840 -0.039 0.000 0.821 18 L CB 2.050 44.073 42.059 -0.059 0.000 1.279 18 L HN 0.861 nan 8.230 nan 0.000 0.412 19 S N 5.440 121.138 115.700 -0.004 0.000 2.594 19 S HA 0.822 5.294 4.470 0.004 0.000 0.296 19 S C -1.037 173.585 174.600 0.036 0.000 1.124 19 S CA -0.467 57.748 58.200 0.024 0.000 1.011 19 S CB 0.582 63.789 63.200 0.013 0.000 1.016 19 S HN 0.531 nan 8.310 nan 0.000 0.485 20 I N 3.206 123.810 120.570 0.057 0.000 2.582 20 I HA 0.387 4.560 4.170 0.004 0.000 0.292 20 I C -0.381 175.805 176.117 0.115 0.000 1.066 20 I CA -0.602 60.725 61.300 0.044 0.000 1.053 20 I CB 2.706 40.681 38.000 -0.041 0.000 1.241 20 I HN 0.412 nan 8.210 nan 0.000 0.421 21 T N 3.805 118.452 114.554 0.155 0.000 2.797 21 T HA 0.256 4.609 4.350 0.004 0.000 0.279 21 T C -0.909 173.862 174.700 0.120 0.000 0.991 21 T CA -0.338 61.830 62.100 0.113 0.000 0.979 21 T CB 1.280 70.214 68.868 0.110 0.000 0.943 21 T HN 0.618 nan 8.240 nan 0.000 0.444 22 c N 4.478 123.127 118.600 0.082 0.000 2.271 22 c HA 0.608 5.181 4.570 0.004 0.000 0.323 22 c C 0.319 174.330 174.090 -0.132 0.000 1.245 22 c CA -0.327 56.004 56.329 0.003 0.000 1.548 22 c CB -1.131 41.355 42.510 -0.041 0.000 2.214 22 c HN 0.916 nan 8.230 nan 0.000 0.477 23 T N 6.086 120.571 114.554 -0.115 0.000 2.743 23 T HA 0.441 4.794 4.350 0.004 0.000 0.292 23 T C 0.102 174.707 174.700 -0.158 0.000 0.972 23 T CA -0.274 61.739 62.100 -0.146 0.000 0.967 23 T CB 0.834 69.642 68.868 -0.099 0.000 0.926 23 T HN 0.864 nan 8.240 nan 0.000 0.459 24 V N 1.852 121.619 119.914 -0.245 0.000 2.716 24 V HA 0.973 5.096 4.120 0.004 0.000 0.304 24 V C -0.145 175.719 176.094 -0.384 0.000 1.053 24 V CA -0.718 61.363 62.300 -0.366 0.000 0.984 24 V CB 1.577 32.969 31.823 -0.717 0.000 1.021 24 V HN 0.953 nan 8.190 nan 0.000 0.467 25 S N 1.214 116.708 115.700 -0.344 0.000 2.556 25 S HA 0.810 5.282 4.470 0.004 0.000 0.271 25 S C 0.479 175.009 174.600 -0.117 0.000 1.135 25 S CA 0.080 58.145 58.200 -0.224 0.000 0.858 25 S CB 1.204 64.339 63.200 -0.109 0.000 1.114 25 S HN 2.706 nan 8.310 nan 0.000 0.468 26 G N 0.469 109.230 108.800 -0.064 0.000 2.176 26 G HA2 -0.089 3.873 3.960 0.004 0.000 0.253 26 G HA3 -0.089 3.873 3.960 0.004 0.000 0.253 26 G C -0.156 174.838 174.900 0.156 0.000 0.979 26 G CA 0.593 45.724 45.100 0.053 0.000 0.641 26 G HN 2.061 nan 8.290 nan 0.000 0.530 27 F N -1.459 118.426 119.950 -0.109 0.000 2.773 27 F HA 0.813 5.343 4.527 0.005 0.000 0.314 27 F C -0.529 175.248 175.800 -0.040 0.000 1.160 27 F CA -0.781 57.157 58.000 -0.102 0.000 0.920 27 F CB 1.020 39.834 39.000 -0.310 0.000 1.323 27 F HN 0.432 nan 8.300 nan 0.000 0.457 28 S N 0.835 116.638 115.700 0.172 0.000 2.537 28 S HA 0.543 5.016 4.470 0.004 0.000 0.301 28 S C 0.375 175.100 174.600 0.209 0.000 1.092 28 S CA -0.852 57.380 58.200 0.054 0.000 1.048 28 S CB 1.347 64.600 63.200 0.088 0.000 1.053 28 S HN 0.820 nan 8.310 nan 0.000 0.501 29 L N 3.078 124.336 121.223 0.059 0.000 2.376 29 L HA -0.004 4.339 4.340 0.004 0.000 0.219 29 L C 2.526 179.493 176.870 0.162 0.000 1.133 29 L CA 1.274 56.196 54.840 0.137 0.000 0.816 29 L CB -0.783 41.296 42.059 0.034 0.000 0.933 29 L HN 0.892 nan 8.230 nan 0.000 0.449 30 T N -5.232 109.400 114.554 0.129 0.000 3.035 30 T HA -0.075 4.278 4.350 0.004 0.000 0.268 30 T C 1.163 175.924 174.700 0.103 0.000 1.109 30 T CA 0.814 62.976 62.100 0.103 0.000 1.119 30 T CB -0.035 68.876 68.868 0.072 0.000 0.900 30 T HN 0.213 nan 8.240 nan 0.000 0.503 31 D N -0.773 119.720 120.400 0.155 0.000 2.454 31 D HA 0.217 4.860 4.640 0.004 0.000 0.219 31 D C -0.491 175.753 176.300 -0.093 0.000 1.081 31 D CA 0.202 54.224 54.000 0.037 0.000 0.867 31 D CB 0.397 41.226 40.800 0.049 0.000 1.054 31 D HN 0.421 nan 8.370 nan 0.000 0.500 32 Y N 0.215 120.594 120.300 0.133 0.000 2.524 32 Y HA 0.571 5.123 4.550 0.004 0.000 0.344 32 Y C 0.927 176.913 175.900 0.144 0.000 1.012 32 Y CA -1.150 57.011 58.100 0.102 0.000 1.068 32 Y CB 1.990 40.473 38.460 0.039 0.000 1.249 32 Y HN -0.257 nan 8.280 nan 0.000 0.468 33 G N 0.693 109.668 108.800 0.292 0.000 2.400 33 G HA2 0.533 4.496 3.960 0.004 0.000 0.301 33 G HA3 0.533 4.496 3.960 0.004 0.000 0.301 33 G C -1.566 173.441 174.900 0.179 0.000 1.154 33 G CA -0.519 44.726 45.100 0.242 0.000 0.852 33 G HN 0.418 nan 8.290 nan 0.000 0.511 34 V N 3.134 123.069 119.914 0.035 0.000 2.407 34 V HA 0.338 4.461 4.120 0.004 0.000 0.291 34 V C -0.406 175.596 176.094 -0.154 0.000 1.018 34 V CA -0.799 61.488 62.300 -0.022 0.000 0.842 34 V CB 1.054 32.853 31.823 -0.041 0.000 0.996 34 V HN 0.754 nan 8.190 nan 0.000 0.426 35 H N 2.582 121.549 119.070 -0.172 0.000 2.483 35 H HA 0.384 4.943 4.556 0.004 0.000 0.338 35 H C -1.407 173.666 175.328 -0.425 0.000 1.152 35 H CA -0.452 55.525 56.048 -0.119 0.000 1.264 35 H CB 1.941 31.837 29.762 0.224 0.000 1.510 35 H HN 0.574 nan 8.280 nan 0.000 0.530 36 W N 1.438 122.649 121.300 -0.148 0.000 2.538 36 W HA 0.448 5.111 4.660 0.004 0.000 0.322 36 W C -0.977 175.406 176.519 -0.226 0.000 1.028 36 W CA -0.394 56.862 57.345 -0.148 0.000 1.228 36 W CB 1.495 30.952 29.460 -0.006 0.000 1.356 36 W HN 0.168 nan 8.180 nan 0.000 0.452 37 V N 3.996 123.958 119.914 0.081 0.000 2.876 37 V HA 0.649 4.772 4.120 0.004 0.000 0.312 37 V C -0.277 175.892 176.094 0.125 0.000 1.085 37 V CA -1.438 60.921 62.300 0.099 0.000 0.945 37 V CB 2.000 33.945 31.823 0.203 0.000 1.017 37 V HN 0.569 nan 8.190 nan 0.000 0.428 38 R N 2.357 122.842 120.500 -0.025 0.000 2.854 38 R HA 0.826 5.169 4.340 0.004 0.000 0.271 38 R C -1.085 175.197 176.300 -0.029 0.000 0.994 38 R CA -0.923 55.043 56.100 -0.223 0.000 0.945 38 R CB 2.352 32.169 30.300 -0.805 0.000 1.194 38 R HN 0.665 nan 8.270 nan 0.000 0.476 39 Q N 1.773 121.568 119.800 -0.008 0.000 2.337 39 Q HA 0.281 4.624 4.340 0.004 0.000 0.260 39 Q C -1.384 174.627 176.000 0.019 0.000 0.982 39 Q CA -0.446 55.388 55.803 0.052 0.000 0.734 39 Q CB 2.166 30.991 28.738 0.145 0.000 1.272 39 Q HN 0.792 nan 8.270 nan 0.000 0.461 40 S N 4.612 120.323 115.700 0.018 0.000 2.565 40 S HA 0.146 4.618 4.470 0.004 0.000 0.276 40 S C -1.811 172.818 174.600 0.049 0.000 1.326 40 S CA -0.969 57.256 58.200 0.041 0.000 1.045 40 S CB 1.027 64.261 63.200 0.057 0.000 0.918 40 S HN 0.605 nan 8.310 nan 0.000 0.505 41 P HA -0.093 nan 4.420 nan 0.000 0.217 41 P C 1.207 178.537 177.300 0.051 0.000 1.148 41 P CA 0.990 64.124 63.100 0.058 0.000 0.834 41 P CB 0.019 31.762 31.700 0.073 0.000 0.783 42 G N -2.413 106.418 108.800 0.052 0.000 3.189 42 G HA2 0.085 4.047 3.960 0.004 0.000 0.225 42 G HA3 0.085 4.047 3.960 0.004 0.000 0.225 42 G C 0.510 175.434 174.900 0.040 0.000 1.159 42 G CA 0.040 45.167 45.100 0.046 0.000 0.763 42 G HN 0.235 nan 8.290 nan 0.000 0.549 43 K N -1.502 118.921 120.400 0.039 0.000 2.126 43 K HA 0.626 4.948 4.320 0.004 0.000 0.245 43 K C 0.329 176.943 176.600 0.024 0.000 1.068 43 K CA -0.633 55.675 56.287 0.035 0.000 0.877 43 K CB 1.420 33.949 32.500 0.047 0.000 1.406 43 K HN 0.047 nan 8.250 nan 0.000 0.490 44 G N 0.199 109.011 108.800 0.021 0.000 2.940 44 G HA2 0.456 4.418 3.960 0.004 0.000 0.164 44 G HA3 0.456 4.418 3.960 0.004 0.000 0.164 44 G C -0.787 174.119 174.900 0.011 0.000 1.326 44 G CA -0.827 44.275 45.100 0.003 0.000 1.020 44 G HN 0.277 nan 8.290 nan 0.000 0.586 45 L N 0.714 121.935 121.223 -0.002 0.000 2.331 45 L HA 0.379 4.722 4.340 0.004 0.000 0.278 45 L C 0.065 176.976 176.870 0.069 0.000 1.106 45 L CA -0.066 54.788 54.840 0.023 0.000 0.824 45 L CB 1.229 43.285 42.059 -0.006 0.000 1.142 45 L HN 0.556 nan 8.230 nan 0.000 0.443 46 E N 3.053 123.305 120.200 0.086 0.000 2.185 46 E HA 0.148 4.500 4.350 0.004 0.000 0.261 46 E C -1.463 175.231 176.600 0.157 0.000 0.879 46 E CA -0.784 55.688 56.400 0.120 0.000 0.756 46 E CB 1.166 30.920 29.700 0.090 0.000 1.152 46 E HN 0.465 nan 8.360 nan 0.000 0.416 47 W N 6.370 127.682 121.300 0.020 0.000 2.287 47 W HA 0.238 4.901 4.660 0.005 0.000 0.313 47 W C -0.350 176.166 176.519 -0.005 0.000 1.267 47 W CA -0.191 57.176 57.345 0.037 0.000 1.201 47 W CB 0.637 30.142 29.460 0.076 0.000 1.196 47 W HN 0.677 nan 8.180 nan 0.000 0.536 48 L N 4.783 125.697 121.223 -0.514 0.000 2.433 48 L HA 0.564 4.907 4.340 0.004 0.000 0.200 48 L C 1.242 177.612 176.870 -0.832 0.000 1.059 48 L CA 0.503 54.984 54.840 -0.598 0.000 0.835 48 L CB -0.590 41.269 42.059 -0.334 0.000 1.076 48 L HN 0.589 nan 8.230 nan 0.000 0.481 49 G N -0.946 107.087 108.800 -1.278 0.000 2.430 49 G HA2 0.469 4.431 3.960 0.004 0.000 0.300 49 G HA3 0.469 4.431 3.960 0.004 0.000 0.300 49 G C -2.246 172.121 174.900 -0.889 0.000 1.330 49 G CA -0.170 44.186 45.100 -1.241 0.000 0.813 49 G HN -0.199 nan 8.290 nan 0.000 0.487 50 V N -0.414 119.072 119.914 -0.712 0.000 3.048 50 V HA 0.780 4.903 4.120 0.004 0.000 0.303 50 V C -1.597 174.076 176.094 -0.702 0.000 1.214 50 V CA -0.829 61.103 62.300 -0.614 0.000 0.984 50 V CB 1.940 33.293 31.823 -0.782 0.000 1.054 50 V HN 1.084 nan 8.190 nan 0.000 0.430 51 I N 5.890 126.190 120.570 -0.450 0.000 2.382 51 I HA 0.516 4.689 4.170 0.004 0.000 0.285 51 I C -0.563 175.436 176.117 -0.198 0.000 1.007 51 I CA -0.292 60.826 61.300 -0.303 0.000 1.142 51 I CB 0.667 38.634 38.000 -0.056 0.000 1.289 51 I HN 0.659 nan 8.210 nan 0.000 0.453 52 W N 4.641 125.928 121.300 -0.023 0.000 2.049 52 W HA 0.116 4.778 4.660 0.004 0.000 0.356 52 W C 1.809 178.342 176.519 0.024 0.000 1.323 52 W CA -0.205 57.134 57.345 -0.010 0.000 1.336 52 W CB 0.337 29.791 29.460 -0.010 0.000 1.176 52 W HN 0.707 nan 8.180 nan 0.000 0.623 53 S N 0.334 116.206 115.700 0.288 0.000 2.392 53 S HA -0.195 4.277 4.470 0.004 0.000 0.232 53 S C 1.746 176.434 174.600 0.146 0.000 1.041 53 S CA 1.632 59.936 58.200 0.174 0.000 1.026 53 S CB -0.922 62.339 63.200 0.103 0.000 0.845 53 S HN 0.642 nan 8.310 nan 0.000 0.465 54 G N 0.031 108.927 108.800 0.159 0.000 2.920 54 G HA2 0.416 4.379 3.960 0.004 0.000 0.208 54 G HA3 0.416 4.379 3.960 0.004 0.000 0.208 54 G C 1.059 176.044 174.900 0.142 0.000 1.159 54 G CA 0.076 45.252 45.100 0.127 0.000 0.784 54 G HN 1.450 nan 8.290 nan 0.000 0.535 55 G N -1.360 107.540 108.800 0.167 0.000 2.176 55 G HA2 -0.041 3.922 3.960 0.004 0.000 0.232 55 G HA3 -0.041 3.922 3.960 0.004 0.000 0.232 55 G C 0.775 175.767 174.900 0.154 0.000 0.986 55 G CA 0.209 45.396 45.100 0.145 0.000 0.643 55 G HN 1.079 nan 8.290 nan 0.000 0.522 56 G N 0.216 109.155 108.800 0.232 0.000 2.483 56 G HA2 0.646 4.609 3.960 0.004 0.000 0.248 56 G HA3 0.646 4.609 3.960 0.004 0.000 0.248 56 G C 0.343 175.312 174.900 0.115 0.000 1.248 56 G CA 1.128 46.400 45.100 0.287 0.000 0.838 56 G HN 1.392 nan 8.290 nan 0.000 0.566 57 T N -2.100 112.432 114.554 -0.037 0.000 2.916 57 T HA 0.822 5.175 4.350 0.004 0.000 0.292 57 T C -0.417 173.972 174.700 -0.519 0.000 1.064 57 T CA -0.355 61.486 62.100 -0.431 0.000 1.011 57 T CB 2.252 70.954 68.868 -0.276 0.000 1.152 57 T HN 1.648 nan 8.240 nan 0.000 0.510 58 A N 0.901 123.229 122.820 -0.820 0.000 2.547 58 A HA 0.771 5.093 4.320 0.004 0.000 0.297 58 A C -2.025 175.258 177.584 -0.501 0.000 1.056 58 A CA -0.973 50.842 52.037 -0.370 0.000 0.688 58 A CB 1.083 20.020 19.000 -0.105 0.000 1.282 58 A HN 0.825 nan 8.150 nan 0.000 0.400 59 Y N -0.477 119.920 120.300 0.161 0.000 2.615 59 Y HA 0.569 5.121 4.550 0.004 0.000 0.341 59 Y C 0.678 176.778 175.900 0.332 0.000 1.089 59 Y CA -0.716 57.450 58.100 0.110 0.000 1.049 59 Y CB 1.957 40.449 38.460 0.053 0.000 1.296 59 Y HN 0.558 nan 8.280 nan 0.000 0.470 60 T N 1.583 116.439 114.554 0.503 0.000 2.870 60 T HA 0.236 4.588 4.350 0.004 0.000 0.300 60 T C 1.243 176.217 174.700 0.457 0.000 0.989 60 T CA 0.452 62.862 62.100 0.517 0.000 1.139 60 T CB 1.068 70.227 68.868 0.485 0.000 0.920 60 T HN 0.867 nan 8.240 nan 0.000 0.537 61 A N 3.935 126.961 122.820 0.343 0.000 1.915 61 A HA -0.184 4.139 4.320 0.004 0.000 0.220 61 A C 2.478 180.170 177.584 0.181 0.000 1.198 61 A CA 2.203 54.382 52.037 0.236 0.000 0.647 61 A CB -1.079 18.027 19.000 0.178 0.000 0.825 61 A HN 0.964 nan 8.150 nan 0.000 0.456 62 A N -2.536 120.397 122.820 0.188 0.000 2.172 62 A HA 0.191 4.514 4.320 0.004 0.000 0.216 62 A C 1.516 178.977 177.584 -0.205 0.000 1.154 62 A CA 1.137 53.167 52.037 -0.011 0.000 0.701 62 A CB -0.583 18.379 19.000 -0.063 0.000 0.789 62 A HN 0.505 nan 8.150 nan 0.000 0.465 63 F N -1.072 118.903 119.950 0.042 0.000 2.678 63 F HA 0.215 4.744 4.527 0.004 0.000 0.305 63 F C 1.694 177.403 175.800 -0.152 0.000 1.090 63 F CA -0.517 57.470 58.000 -0.022 0.000 1.272 63 F CB 0.168 39.187 39.000 0.032 0.000 1.060 63 F HN 0.055 nan 8.300 nan 0.000 0.576 64 I N -0.356 120.215 120.570 0.002 0.000 2.113 64 I HA -0.344 3.828 4.170 0.004 0.000 0.242 64 I C 2.112 178.100 176.117 -0.216 0.000 1.064 64 I CA 1.643 62.849 61.300 -0.156 0.000 1.320 64 I CB -1.367 36.612 38.000 -0.035 0.000 1.028 64 I HN 0.035 nan 8.210 nan 0.000 0.406 65 S N -0.036 115.582 115.700 -0.137 0.000 2.527 65 S HA -0.016 4.456 4.470 0.004 0.000 0.222 65 S C 1.728 176.244 174.600 -0.140 0.000 0.985 65 S CA 0.311 58.432 58.200 -0.132 0.000 0.921 65 S CB -0.006 63.138 63.200 -0.095 0.000 0.772 65 S HN 0.546 nan 8.310 nan 0.000 0.529 66 R N 0.048 120.464 120.500 -0.140 0.000 2.344 66 R HA 0.357 4.700 4.340 0.004 0.000 0.209 66 R C 0.004 176.218 176.300 -0.143 0.000 0.886 66 R CA -0.174 55.854 56.100 -0.119 0.000 1.040 66 R CB -0.044 30.197 30.300 -0.098 0.000 1.114 66 R HN 0.233 nan 8.270 nan 0.000 0.547 67 L N 1.676 122.784 121.223 -0.193 0.000 2.341 67 L HA 0.545 4.888 4.340 0.004 0.000 0.278 67 L C -1.693 174.903 176.870 -0.457 0.000 1.005 67 L CA -0.758 53.898 54.840 -0.307 0.000 0.818 67 L CB 1.995 43.960 42.059 -0.156 0.000 1.259 67 L HN 0.092 nan 8.230 nan 0.000 0.418 68 N N 4.103 122.602 118.700 -0.335 0.000 2.225 68 N HA 0.686 5.428 4.740 0.004 0.000 0.298 68 N C -1.756 173.751 175.510 -0.005 0.000 1.076 68 N CA -0.345 52.632 53.050 -0.120 0.000 0.792 68 N CB 1.755 40.195 38.487 -0.078 0.000 1.498 68 N HN 0.583 nan 8.380 nan 0.000 0.474 69 I N 3.546 124.253 120.570 0.229 0.000 2.478 69 I HA 0.388 4.561 4.170 0.004 0.000 0.287 69 I C -1.118 175.168 176.117 0.280 0.000 1.042 69 I CA -0.789 60.593 61.300 0.137 0.000 1.067 69 I CB 1.114 39.143 38.000 0.048 0.000 1.233 69 I HN 0.609 nan 8.210 nan 0.000 0.431 70 Y N 5.006 125.385 120.300 0.132 0.000 2.669 70 Y HA 0.843 5.395 4.550 0.004 0.000 0.335 70 Y C -1.183 174.874 175.900 0.263 0.000 1.116 70 Y CA -1.195 57.006 58.100 0.168 0.000 1.081 70 Y CB 1.568 40.111 38.460 0.138 0.000 1.297 70 Y HN 0.506 nan 8.280 nan 0.000 0.484 71 K N -0.031 120.533 120.400 0.273 0.000 2.522 71 K HA 0.508 4.830 4.320 0.004 0.000 0.275 71 K C -2.199 174.556 176.600 0.257 0.000 1.006 71 K CA -0.920 55.459 56.287 0.154 0.000 0.890 71 K CB 2.394 34.928 32.500 0.057 0.000 1.475 71 K HN 0.646 nan 8.250 nan 0.000 0.441 72 D N 0.569 121.078 120.400 0.181 0.000 2.421 72 D HA 0.252 4.895 4.640 0.004 0.000 0.254 72 D C -0.248 176.093 176.300 0.068 0.000 1.238 72 D CA -0.435 53.674 54.000 0.183 0.000 0.919 72 D CB 1.083 42.053 40.800 0.282 0.000 1.152 72 D HN 0.589 nan 8.370 nan 0.000 0.552 73 N N 1.030 119.767 118.700 0.061 0.000 2.149 73 N HA -0.182 4.561 4.740 0.004 0.000 0.188 73 N C 1.741 177.256 175.510 0.008 0.000 1.019 73 N CA 1.462 54.528 53.050 0.028 0.000 0.857 73 N CB 0.016 38.530 38.487 0.046 0.000 0.997 73 N HN 0.532 nan 8.380 nan 0.000 0.426 74 S N 0.250 115.966 115.700 0.027 0.000 2.423 74 S HA 0.016 4.489 4.470 0.004 0.000 0.231 74 S C 1.524 176.127 174.600 0.005 0.000 1.014 74 S CA 0.733 58.944 58.200 0.017 0.000 0.965 74 S CB -0.043 63.175 63.200 0.030 0.000 0.785 74 S HN 0.239 nan 8.310 nan 0.000 0.495 75 K N 1.028 121.436 120.400 0.013 0.000 2.374 75 K HA 0.230 4.553 4.320 0.004 0.000 0.196 75 K C -0.189 176.376 176.600 -0.058 0.000 1.023 75 K CA 0.098 56.386 56.287 0.002 0.000 1.103 75 K CB -0.021 32.515 32.500 0.060 0.000 0.848 75 K HN 0.306 nan 8.250 nan 0.000 0.528 76 N N 1.923 120.570 118.700 -0.090 0.000 2.725 76 N HA -0.203 4.539 4.740 0.004 0.000 0.249 76 N C -0.943 174.439 175.510 -0.214 0.000 1.103 76 N CA 1.073 54.022 53.050 -0.168 0.000 0.707 76 N CB -1.115 37.251 38.487 -0.202 0.000 1.043 76 N HN 0.452 nan 8.380 nan 0.000 0.553 77 Q N 0.050 119.711 119.800 -0.231 0.000 2.337 77 Q HA 0.677 5.019 4.340 0.004 0.000 0.266 77 Q C -0.477 175.148 176.000 -0.625 0.000 1.023 77 Q CA -0.670 54.866 55.803 -0.445 0.000 0.829 77 Q CB 2.734 31.140 28.738 -0.555 0.000 1.306 77 Q HN -0.009 nan 8.270 nan 0.000 0.449 78 V N 2.973 122.522 119.914 -0.608 0.000 2.555 78 V HA 0.522 4.645 4.120 0.004 0.000 0.302 78 V C -1.042 174.715 176.094 -0.562 0.000 1.038 78 V CA -0.638 61.419 62.300 -0.405 0.000 0.887 78 V CB 1.007 32.847 31.823 0.027 0.000 0.991 78 V HN 0.576 nan 8.190 nan 0.000 0.434 79 F N 4.244 124.082 119.950 -0.187 0.000 2.482 79 F HA 0.587 5.117 4.527 0.004 0.000 0.331 79 F C -0.453 175.139 175.800 -0.346 0.000 1.115 79 F CA -0.630 57.173 58.000 -0.328 0.000 0.955 79 F CB 1.632 40.176 39.000 -0.760 0.000 1.136 79 F HN 0.431 nan 8.300 nan 0.000 0.452 80 F N 2.760 122.417 119.950 -0.490 0.000 2.444 80 F HA 0.552 5.081 4.527 0.004 0.000 0.342 80 F C -0.676 174.901 175.800 -0.372 0.000 1.121 80 F CA -0.343 57.171 58.000 -0.810 0.000 0.997 80 F CB 0.956 38.936 39.000 -1.700 0.000 1.130 80 F HN 0.506 nan 8.300 nan 0.000 0.454 81 E N 7.352 127.197 120.200 -0.592 0.000 2.283 81 E HA 0.300 4.653 4.350 0.004 0.000 0.258 81 E C -1.284 174.998 176.600 -0.530 0.000 0.893 81 E CA -0.636 55.545 56.400 -0.366 0.000 0.798 81 E CB 2.119 31.760 29.700 -0.099 0.000 1.242 81 E HN 0.715 nan 8.360 nan 0.000 0.414 82 M N 3.578 122.912 119.600 -0.443 0.000 2.321 82 M HA 0.401 4.884 4.480 0.004 0.000 0.315 82 M C -1.361 174.859 176.300 -0.134 0.000 1.052 82 M CA -0.598 54.515 55.300 -0.311 0.000 0.936 82 M CB 1.212 33.660 32.600 -0.253 0.000 1.639 82 M HN 0.501 nan 8.290 nan 0.000 0.433 83 N N 1.021 119.660 118.700 -0.102 0.000 2.483 83 N HA 0.592 5.335 4.740 0.004 0.000 0.285 83 N C -1.054 174.433 175.510 -0.039 0.000 1.210 83 N CA -0.556 52.454 53.050 -0.067 0.000 0.931 83 N CB 1.426 39.868 38.487 -0.076 0.000 1.220 83 N HN 0.672 nan 8.380 nan 0.000 0.542 84 S N -1.046 114.636 115.700 -0.030 0.000 3.628 84 S HA -0.124 4.348 4.470 0.004 0.000 0.373 84 S C -0.215 174.387 174.600 0.003 0.000 0.968 84 S CA -0.030 58.158 58.200 -0.019 0.000 1.215 84 S CB -1.743 61.436 63.200 -0.035 0.000 0.912 84 S HN 0.474 nan 8.310 nan 0.000 0.495 85 L N 1.053 122.289 121.223 0.022 0.000 2.426 85 L HA 0.311 4.654 4.340 0.004 0.000 0.271 85 L C 0.865 177.767 176.870 0.053 0.000 1.169 85 L CA 0.379 55.252 54.840 0.056 0.000 0.836 85 L CB 0.295 42.392 42.059 0.063 0.000 1.112 85 L HN 0.417 nan 8.230 nan 0.000 0.465 86 Q N 0.775 120.618 119.800 0.072 0.000 2.552 86 Q HA 0.413 4.755 4.340 0.004 0.000 0.289 86 Q C 0.734 176.788 176.000 0.089 0.000 1.097 86 Q CA -0.447 55.395 55.803 0.064 0.000 0.812 86 Q CB 1.598 30.364 28.738 0.047 0.000 1.460 86 Q HN 0.671 nan 8.270 nan 0.000 0.452 87 A N 1.145 124.013 122.820 0.081 0.000 1.958 87 A HA -0.262 4.061 4.320 0.004 0.000 0.221 87 A C 1.219 178.868 177.584 0.109 0.000 1.178 87 A CA 2.372 54.465 52.037 0.094 0.000 0.642 87 A CB -0.999 18.047 19.000 0.077 0.000 0.816 87 A HN 0.844 nan 8.150 nan 0.000 0.453 88 N N -1.837 116.926 118.700 0.104 0.000 2.449 88 N HA -0.035 4.707 4.740 0.004 0.000 0.191 88 N C -0.087 175.518 175.510 0.159 0.000 1.161 88 N CA 0.571 53.691 53.050 0.117 0.000 0.863 88 N CB 0.015 38.560 38.487 0.097 0.000 0.980 88 N HN 0.276 nan 8.380 nan 0.000 0.458 89 D N 0.522 121.034 120.400 0.186 0.000 2.349 89 D HA 0.007 4.649 4.640 0.004 0.000 0.214 89 D C -0.170 176.316 176.300 0.310 0.000 1.063 89 D CA 0.335 54.502 54.000 0.277 0.000 0.847 89 D CB 0.400 41.368 40.800 0.280 0.000 0.933 89 D HN 0.173 nan 8.370 nan 0.000 0.513 90 T N 1.581 116.266 114.554 0.218 0.000 2.784 90 T HA 0.453 4.806 4.350 0.004 0.000 0.291 90 T C 0.183 174.996 174.700 0.188 0.000 0.942 90 T CA 0.049 62.271 62.100 0.203 0.000 1.161 90 T CB 0.754 69.717 68.868 0.158 0.000 0.885 90 T HN 0.127 nan 8.240 nan 0.000 0.534 91 A N 4.269 127.229 122.820 0.233 0.000 2.515 91 A HA 0.654 4.977 4.320 0.004 0.000 0.292 91 A C -1.230 176.416 177.584 0.104 0.000 1.065 91 A CA -0.915 51.175 52.037 0.089 0.000 0.641 91 A CB 1.029 19.956 19.000 -0.121 0.000 1.306 91 A HN 0.551 nan 8.150 nan 0.000 0.441 92 M N 1.250 120.824 119.600 -0.044 0.000 2.144 92 M HA 0.384 4.867 4.480 0.004 0.000 0.356 92 M C -1.586 174.508 176.300 -0.342 0.000 1.217 92 M CA 0.166 55.378 55.300 -0.146 0.000 1.087 92 M CB 0.038 32.545 32.600 -0.154 0.000 1.609 92 M HN 0.602 nan 8.290 nan 0.000 0.467 93 Y N 3.166 123.235 120.300 -0.386 0.000 2.341 93 Y HA 0.475 5.027 4.550 0.005 0.000 0.337 93 Y C -0.776 174.880 175.900 -0.407 0.000 1.014 93 Y CA -0.388 57.539 58.100 -0.287 0.000 1.111 93 Y CB 1.139 39.436 38.460 -0.272 0.000 1.194 93 Y HN 0.456 nan 8.280 nan 0.000 0.462 94 Y N 1.159 121.515 120.300 0.093 0.000 2.499 94 Y HA 0.576 5.128 4.550 0.004 0.000 0.347 94 Y C -0.255 175.432 175.900 -0.356 0.000 0.987 94 Y CA -1.531 56.563 58.100 -0.009 0.000 1.044 94 Y CB 1.486 40.062 38.460 0.193 0.000 1.245 94 Y HN 0.675 nan 8.280 nan 0.000 0.461 95 c N 0.680 118.979 118.600 -0.501 0.000 2.355 95 c HA 1.007 5.580 4.570 0.004 0.000 0.332 95 c C -0.051 173.671 174.090 -0.614 0.000 1.255 95 c CA -0.792 54.905 56.329 -1.054 0.000 1.792 95 c CB 0.015 41.650 42.510 -1.459 0.000 2.300 95 c HN 0.991 nan 8.230 nan 0.000 0.515 96 A N 3.595 126.006 122.820 -0.681 0.000 2.414 96 A HA 0.820 5.142 4.320 0.004 0.000 0.306 96 A C -0.375 177.007 177.584 -0.337 0.000 1.054 96 A CA -0.620 50.952 52.037 -0.776 0.000 0.724 96 A CB 1.082 19.080 19.000 -1.669 0.000 1.267 96 A HN 1.037 nan 8.150 nan 0.000 0.418 97 R N 1.458 121.801 120.500 -0.261 0.000 2.410 97 R HA 0.629 4.972 4.340 0.004 0.000 0.288 97 R C -0.702 175.569 176.300 -0.048 0.000 1.051 97 R CA -0.234 55.780 56.100 -0.144 0.000 1.021 97 R CB 0.758 30.806 30.300 -0.418 0.000 1.032 97 R HN 0.808 nan 8.270 nan 0.000 0.481 98 R N 2.124 122.679 120.500 0.091 0.000 2.508 98 R HA 0.332 4.675 4.340 0.004 0.000 0.283 98 R C -0.885 175.485 176.300 0.115 0.000 1.120 98 R CA -0.384 55.724 56.100 0.012 0.000 0.958 98 R CB 1.695 31.868 30.300 -0.212 0.000 1.215 98 R HN 0.879 nan 8.270 nan 0.000 0.427 99 G N 1.051 109.859 108.800 0.012 0.000 2.537 99 G HA2 0.355 4.317 3.960 0.004 0.000 0.297 99 G HA3 0.355 4.317 3.960 0.004 0.000 0.297 99 G C -0.711 174.058 174.900 -0.219 0.000 1.310 99 G CA -0.505 44.450 45.100 -0.241 0.000 1.027 99 G HN 0.528 nan 8.290 nan 0.000 0.505 100 S N -1.566 113.996 115.700 -0.231 0.000 2.672 100 S HA 0.302 4.774 4.470 0.004 0.000 0.276 100 S C -0.510 173.991 174.600 -0.165 0.000 1.207 100 S CA -0.392 57.715 58.200 -0.155 0.000 1.002 100 S CB 1.030 64.152 63.200 -0.130 0.000 0.998 100 S HN 0.453 nan 8.310 nan 0.000 0.542 101 Y N 4.221 124.386 120.300 -0.227 0.000 2.810 101 Y HA 0.080 4.633 4.550 0.005 0.000 0.332 101 Y C -1.241 174.461 175.900 -0.330 0.000 1.243 101 Y CA -1.101 56.839 58.100 -0.268 0.000 1.537 101 Y CB 0.491 38.832 38.460 -0.197 0.000 1.265 101 Y HN 0.407 nan 8.280 nan 0.000 0.572 102 P HA 0.017 nan 4.420 nan 0.000 0.256 102 P C -0.757 175.869 177.300 -1.122 0.000 1.384 102 P CA 0.689 62.864 63.100 -1.542 0.000 0.879 102 P CB -0.225 30.608 31.700 -1.445 0.000 1.403 103 Y N 0.934 120.864 120.300 -0.618 0.000 2.708 103 Y HA 0.143 4.696 4.550 0.005 0.000 0.287 103 Y C 1.228 176.461 175.900 -1.112 0.000 1.145 103 Y CA -0.901 56.660 58.100 -0.898 0.000 1.249 103 Y CB -0.429 37.765 38.460 -0.444 0.000 1.152 103 Y HN 0.013 nan 8.280 nan 0.000 0.532 104 N N 1.149 119.403 118.700 -0.743 0.000 3.178 104 N HA -0.006 4.736 4.740 0.004 0.000 0.300 104 N C -1.216 174.077 175.510 -0.362 0.000 1.242 104 N CA 0.085 52.867 53.050 -0.447 0.000 1.192 104 N CB -1.011 37.358 38.487 -0.197 0.000 1.463 104 N HN 0.342 nan 8.380 nan 0.000 0.539 105 Y N -2.749 117.491 120.300 -0.099 0.000 2.588 105 Y HA 0.534 5.087 4.550 0.004 0.000 0.343 105 Y C -0.774 175.060 175.900 -0.110 0.000 1.065 105 Y CA -2.275 55.777 58.100 -0.080 0.000 1.038 105 Y CB 0.292 38.780 38.460 0.046 0.000 1.297 105 Y HN -0.111 nan 8.280 nan 0.000 0.467 106 F N 2.966 123.077 119.950 0.268 0.000 2.640 106 F HA 0.153 4.682 4.527 0.004 0.000 0.354 106 F C 1.034 177.045 175.800 0.352 0.000 1.213 106 F CA -0.599 57.511 58.000 0.183 0.000 1.314 106 F CB -0.210 38.932 39.000 0.238 0.000 1.679 106 F HN 0.662 nan 8.300 nan 0.000 0.622 107 D N -0.153 120.499 120.400 0.420 0.000 2.075 107 D HA -0.115 4.528 4.640 0.004 0.000 0.196 107 D C 0.522 176.994 176.300 0.286 0.000 0.985 107 D CA 1.146 55.321 54.000 0.291 0.000 0.834 107 D CB -0.368 40.560 40.800 0.214 0.000 0.987 107 D HN 0.141 nan 8.370 nan 0.000 0.452 108 V N 0.144 120.159 119.914 0.168 0.000 2.435 108 V HA 0.361 4.484 4.120 0.004 0.000 0.290 108 V C -0.877 175.309 176.094 0.153 0.000 1.030 108 V CA -0.901 61.490 62.300 0.153 0.000 0.881 108 V CB 1.258 33.077 31.823 -0.007 0.000 0.983 108 V HN 0.157 nan 8.190 nan 0.000 0.445 109 W N 1.775 123.058 121.300 -0.028 0.000 2.781 109 W HA 0.744 5.406 4.660 0.004 0.000 0.345 109 W C 0.631 177.150 176.519 -0.000 0.000 1.085 109 W CA -0.603 56.725 57.345 -0.027 0.000 1.198 109 W CB 1.591 31.005 29.460 -0.076 0.000 1.423 109 W HN 0.773 nan 8.180 nan 0.000 0.532 110 G N 0.311 109.246 108.800 0.225 0.000 2.572 110 G HA2 0.281 4.243 3.960 0.004 0.000 0.261 110 G HA3 0.281 4.243 3.960 0.004 0.000 0.261 110 G C 0.503 175.567 174.900 0.274 0.000 1.197 110 G CA -0.460 44.735 45.100 0.158 0.000 0.870 110 G HN 0.652 nan 8.290 nan 0.000 0.548 111 Q N -0.343 119.558 119.800 0.168 0.000 2.436 111 Q HA 0.327 4.670 4.340 0.004 0.000 0.209 111 Q C 0.989 177.084 176.000 0.158 0.000 0.965 111 Q CA 0.536 56.442 55.803 0.171 0.000 0.910 111 Q CB -0.025 28.761 28.738 0.080 0.000 0.980 111 Q HN 1.472 nan 8.270 nan 0.000 0.491 112 G N -0.178 108.635 108.800 0.022 0.000 2.712 112 G HA2 -0.127 3.836 3.960 0.004 0.000 0.686 112 G HA3 -0.127 3.836 3.960 0.004 0.000 0.686 112 G C -0.770 174.006 174.900 -0.206 0.000 1.181 112 G CA -0.374 44.510 45.100 -0.361 0.000 0.762 112 G HN 0.123 nan 8.290 nan 0.000 0.641 113 T N 2.302 116.736 114.554 -0.200 0.000 2.770 113 T HA 0.619 4.972 4.350 0.004 0.000 0.283 113 T C 0.517 175.181 174.700 -0.060 0.000 0.988 113 T CA -0.049 62.001 62.100 -0.083 0.000 0.957 113 T CB 1.296 70.143 68.868 -0.036 0.000 0.930 113 T HN 0.765 nan 8.240 nan 0.000 0.443 114 T N 3.543 118.067 114.554 -0.051 0.000 2.761 114 T HA 0.404 4.756 4.350 0.004 0.000 0.296 114 T C 0.077 174.777 174.700 -0.000 0.000 0.934 114 T CA -0.439 61.647 62.100 -0.023 0.000 1.091 114 T CB 0.371 69.210 68.868 -0.047 0.000 0.896 114 T HN 0.308 nan 8.240 nan 0.000 0.515 115 V N 4.304 124.257 119.914 0.065 0.000 2.448 115 V HA 0.489 4.611 4.120 0.004 0.000 0.295 115 V C 0.171 176.313 176.094 0.080 0.000 1.025 115 V CA -0.754 61.575 62.300 0.049 0.000 0.859 115 V CB 1.986 33.813 31.823 0.008 0.000 0.988 115 V HN 0.941 nan 8.190 nan 0.000 0.431 116 T N 4.138 118.717 114.554 0.041 0.000 2.812 116 T HA 0.509 4.861 4.350 0.004 0.000 0.282 116 T C -0.420 174.342 174.700 0.103 0.000 0.990 116 T CA -0.421 61.721 62.100 0.070 0.000 0.960 116 T CB 1.629 70.489 68.868 -0.012 0.000 0.948 116 T HN 0.319 nan 8.240 nan 0.000 0.438 117 V N 4.193 124.188 119.914 0.136 0.000 2.311 117 V HA 0.703 4.825 4.120 0.004 0.000 0.275 117 V C 0.113 176.300 176.094 0.156 0.000 1.022 117 V CA -0.510 61.867 62.300 0.129 0.000 0.830 117 V CB 0.306 32.198 31.823 0.116 0.000 1.012 117 V HN 1.078 nan 8.190 nan 0.000 0.452 118 S N 2.442 118.245 115.700 0.171 0.000 2.596 118 S HA 0.430 4.903 4.470 0.004 0.000 0.270 118 S C 0.361 175.037 174.600 0.126 0.000 1.155 118 S CA -0.308 57.994 58.200 0.169 0.000 0.827 118 S CB 1.940 65.303 63.200 0.271 0.000 1.130 118 S HN 0.274 nan 8.310 nan 0.000 0.467 119 S N 0.587 116.330 115.700 0.072 0.000 2.470 119 S HA 0.336 4.809 4.470 0.004 0.000 0.225 119 S C 1.181 175.803 174.600 0.037 0.000 1.006 119 S CA 0.448 58.674 58.200 0.044 0.000 0.934 119 S CB -0.587 62.623 63.200 0.017 0.000 0.778 119 S HN 1.140 nan 8.310 nan 0.000 0.517 120 A N 2.172 125.000 122.820 0.012 0.000 2.531 120 A HA 0.176 4.499 4.320 0.004 0.000 0.236 120 A C 0.381 178.017 177.584 0.086 0.000 1.062 120 A CA 0.248 52.254 52.037 -0.052 0.000 0.760 120 A CB 0.065 18.849 19.000 -0.359 0.000 0.995 120 A HN 0.352 nan 8.150 nan 0.000 0.501 121 K N 1.110 121.545 120.400 0.059 0.000 2.118 121 K HA 0.328 4.650 4.320 0.004 0.000 0.264 121 K C -0.080 176.645 176.600 0.208 0.000 1.000 121 K CA -0.325 56.030 56.287 0.113 0.000 0.929 121 K CB 0.550 33.087 32.500 0.063 0.000 1.021 121 K HN 0.738 nan 8.250 nan 0.000 0.463 122 T N 1.909 116.590 114.554 0.211 0.000 2.930 122 T HA 0.080 4.433 4.350 0.004 0.000 0.306 122 T C -0.328 174.513 174.700 0.236 0.000 1.045 122 T CA -0.010 62.244 62.100 0.257 0.000 1.134 122 T CB 0.711 69.653 68.868 0.124 0.000 0.961 122 T HN 0.482 nan 8.240 nan 0.000 0.545 123 T N 5.287 120.039 114.554 0.329 0.000 2.890 123 T HA 0.427 4.780 4.350 0.004 0.000 0.295 123 T C -2.535 172.367 174.700 0.337 0.000 0.993 123 T CA -1.195 61.066 62.100 0.268 0.000 0.979 123 T CB 1.661 70.671 68.868 0.237 0.000 0.967 123 T HN 0.395 nan 8.240 nan 0.000 0.441 124 P HA 0.317 nan 4.420 nan 0.000 0.274 124 P C -2.740 174.665 177.300 0.174 0.000 1.231 124 P CA -1.638 61.624 63.100 0.271 0.000 0.790 124 P CB 0.127 31.914 31.700 0.144 0.000 0.951 125 P HA 0.154 nan 4.420 nan 0.000 0.281 125 P C -0.527 176.740 177.300 -0.056 0.000 1.249 125 P CA -0.300 62.826 63.100 0.043 0.000 0.810 125 P CB 0.696 32.362 31.700 -0.056 0.000 1.008 126 S N 0.885 116.518 115.700 -0.112 0.000 2.410 126 S HA 0.296 4.769 4.470 0.004 0.000 0.304 126 S C 0.022 174.264 174.600 -0.596 0.000 1.095 126 S CA -0.538 57.452 58.200 -0.350 0.000 1.089 126 S CB 0.168 63.194 63.200 -0.290 0.000 0.968 126 S HN 0.170 nan 8.310 nan 0.000 0.480 127 V N 5.585 125.166 119.914 -0.555 0.000 2.383 127 V HA 0.378 4.501 4.120 0.004 0.000 0.275 127 V C -0.941 174.868 176.094 -0.475 0.000 1.036 127 V CA -0.502 61.547 62.300 -0.418 0.000 0.889 127 V CB 0.087 31.770 31.823 -0.233 0.000 0.985 127 V HN 0.789 nan 8.190 nan 0.000 0.459 128 Y N 5.355 125.660 120.300 0.010 0.000 2.364 128 Y HA 0.464 5.017 4.550 0.004 0.000 0.340 128 Y C -2.338 173.578 175.900 0.026 0.000 0.975 128 Y CA -2.872 55.241 58.100 0.021 0.000 1.089 128 Y CB 2.205 40.682 38.460 0.030 0.000 1.192 128 Y HN 0.476 nan 8.280 nan 0.000 0.454 129 P HA 0.175 nan 4.420 nan 0.000 0.276 129 P C -0.996 176.390 177.300 0.144 0.000 1.243 129 P CA -0.038 63.150 63.100 0.146 0.000 0.768 129 P CB 0.598 32.383 31.700 0.141 0.000 0.856 130 L N 2.830 124.132 121.223 0.131 0.000 2.283 130 L HA 0.611 4.954 4.340 0.004 0.000 0.281 130 L C 0.567 177.460 176.870 0.039 0.000 1.033 130 L CA -0.698 54.197 54.840 0.090 0.000 0.848 130 L CB 0.967 43.078 42.059 0.088 0.000 1.226 130 L HN 0.322 nan 8.230 nan 0.000 0.429 131 A N 4.657 127.507 122.820 0.049 0.000 2.293 131 A HA 0.831 5.153 4.320 0.004 0.000 0.302 131 A C -2.271 175.327 177.584 0.023 0.000 1.119 131 A CA -1.323 50.733 52.037 0.031 0.000 0.823 131 A CB 0.165 19.272 19.000 0.179 0.000 1.097 131 A HN 0.451 nan 8.150 nan 0.000 0.491 132 P HA 0.233 nan 4.420 nan 0.000 0.270 132 P C 1.165 178.498 177.300 0.055 0.000 1.223 132 P CA 0.360 63.474 63.100 0.023 0.000 0.785 132 P CB 0.636 32.355 31.700 0.032 0.000 0.923 133 G N 0.457 109.278 108.800 0.035 0.000 2.505 133 G HA2 -0.093 3.869 3.960 0.004 0.000 0.214 133 G HA3 -0.093 3.869 3.960 0.004 0.000 0.214 133 G C 0.316 175.243 174.900 0.045 0.000 1.237 133 G CA 0.438 45.558 45.100 0.034 0.000 0.802 133 G HN 0.550 nan 8.290 nan 0.000 0.549 134 S N 0.025 115.751 115.700 0.042 0.000 2.669 134 S HA 0.640 5.113 4.470 0.004 0.000 0.270 134 S C 0.391 175.030 174.600 0.066 0.000 1.225 134 S CA -0.261 57.965 58.200 0.045 0.000 0.991 134 S CB 1.563 64.783 63.200 0.032 0.000 0.987 134 S HN 0.670 nan 8.310 nan 0.000 0.552 135 A N 0.730 123.587 122.820 0.061 0.000 2.322 135 A HA 0.679 5.002 4.320 0.004 0.000 0.269 135 A C 0.397 178.024 177.584 0.072 0.000 1.094 135 A CA -0.448 51.634 52.037 0.075 0.000 0.807 135 A CB -0.162 18.868 19.000 0.050 0.000 1.047 135 A HN 1.005 nan 8.150 nan 0.000 0.487 136 A N 1.168 124.044 122.820 0.093 0.000 2.371 136 A HA 0.467 4.790 4.320 0.004 0.000 0.257 136 A C 0.379 177.995 177.584 0.053 0.000 1.089 136 A CA -0.247 51.840 52.037 0.083 0.000 0.794 136 A CB 0.016 19.087 19.000 0.119 0.000 1.029 136 A HN 0.872 nan 8.150 nan 0.000 0.488 137 Q N 0.314 120.139 119.800 0.042 0.000 2.354 137 Q HA 0.258 4.600 4.340 0.004 0.000 0.244 137 Q C -0.248 175.768 176.000 0.028 0.000 0.969 137 Q CA -0.098 55.723 55.803 0.029 0.000 0.885 137 Q CB 0.563 29.316 28.738 0.024 0.000 1.241 137 Q HN 0.724 nan 8.270 nan 0.000 0.461 138 T N 3.166 117.732 114.554 0.020 0.000 2.793 138 T HA 0.031 4.384 4.350 0.004 0.000 0.289 138 T C -0.333 174.377 174.700 0.017 0.000 0.956 138 T CA 0.077 62.186 62.100 0.016 0.000 1.177 138 T CB -0.572 68.302 68.868 0.010 0.000 0.897 138 T HN 0.707 nan 8.240 nan 0.000 0.533 139 N N 1.764 120.476 118.700 0.020 0.000 2.531 139 N HA -0.140 4.603 4.740 0.004 0.000 0.279 139 N C -0.174 175.349 175.510 0.022 0.000 1.267 139 N CA 0.590 53.652 53.050 0.020 0.000 0.663 139 N CB -0.681 37.815 38.487 0.014 0.000 0.886 139 N HN 0.819 nan 8.380 nan 0.000 0.544 140 S N -0.492 115.226 115.700 0.030 0.000 2.843 140 S HA 0.786 5.259 4.470 0.004 0.000 0.301 140 S C -1.106 173.513 174.600 0.033 0.000 1.206 140 S CA -1.124 57.093 58.200 0.028 0.000 0.875 140 S CB 1.501 64.719 63.200 0.030 0.000 1.248 140 S HN 0.075 nan 8.310 nan 0.000 0.555 141 M N 2.076 121.692 119.600 0.027 0.000 2.436 141 M HA 0.641 5.124 4.480 0.004 0.000 0.331 141 M C -0.681 175.632 176.300 0.022 0.000 1.135 141 M CA -0.814 54.498 55.300 0.019 0.000 0.987 141 M CB 1.309 33.912 32.600 0.004 0.000 1.687 141 M HN 0.879 nan 8.290 nan 0.000 0.445 142 V N -0.158 119.763 119.914 0.012 0.000 2.735 142 V HA 0.840 4.963 4.120 0.004 0.000 0.310 142 V C -0.368 175.661 176.094 -0.108 0.000 1.061 142 V CA -0.507 61.785 62.300 -0.013 0.000 0.913 142 V CB 1.742 33.605 31.823 0.066 0.000 1.005 142 V HN 0.832 nan 8.190 nan 0.000 0.428 143 T N 6.428 120.901 114.554 -0.135 0.000 2.809 143 T HA 0.666 5.019 4.350 0.004 0.000 0.296 143 T C -0.607 173.943 174.700 -0.250 0.000 1.015 143 T CA -0.362 61.633 62.100 -0.175 0.000 0.954 143 T CB 0.917 69.731 68.868 -0.089 0.000 0.950 143 T HN 0.497 nan 8.240 nan 0.000 0.450 144 L N 2.621 123.621 121.223 -0.373 0.000 2.344 144 L HA 0.873 5.215 4.340 0.004 0.000 0.272 144 L C 0.858 177.634 176.870 -0.156 0.000 1.035 144 L CA -0.368 54.249 54.840 -0.372 0.000 0.807 144 L CB 1.138 42.863 42.059 -0.556 0.000 1.237 144 L HN 0.788 nan 8.230 nan 0.000 0.442 145 G N -0.485 108.357 108.800 0.071 0.000 2.818 145 G HA2 0.580 4.542 3.960 0.004 0.000 0.286 145 G HA3 0.580 4.542 3.960 0.004 0.000 0.286 145 G C -1.737 173.406 174.900 0.405 0.000 1.364 145 G CA -0.382 44.880 45.100 0.270 0.000 0.938 145 G HN 0.651 nan 8.290 nan 0.000 0.490 146 c N 0.666 119.470 118.600 0.340 0.000 2.705 146 c HA 0.614 5.187 4.570 0.004 0.000 0.369 146 c C -1.039 173.130 174.090 0.132 0.000 1.069 146 c CA -0.788 55.632 56.329 0.150 0.000 1.260 146 c CB -0.008 42.455 42.510 -0.079 0.000 1.764 146 c HN 0.812 nan 8.230 nan 0.000 0.469 147 L N 7.044 128.341 121.223 0.123 0.000 2.264 147 L HA 0.739 5.081 4.340 0.004 0.000 0.289 147 L C -0.562 176.355 176.870 0.079 0.000 1.044 147 L CA 0.182 55.105 54.840 0.139 0.000 0.807 147 L CB 1.526 43.707 42.059 0.204 0.000 1.192 147 L HN 0.515 nan 8.230 nan 0.000 0.425 148 V N 5.895 125.859 119.914 0.083 0.000 2.257 148 V HA 0.361 4.483 4.120 0.004 0.000 0.269 148 V C 0.175 176.371 176.094 0.171 0.000 1.040 148 V CA -0.671 61.655 62.300 0.043 0.000 0.813 148 V CB 0.464 32.277 31.823 -0.017 0.000 1.065 148 V HN 0.732 nan 8.190 nan 0.000 0.457 149 K N 2.951 123.426 120.400 0.125 0.000 2.143 149 K HA 0.575 4.898 4.320 0.004 0.000 0.272 149 K C 0.856 177.557 176.600 0.168 0.000 1.001 149 K CA 0.268 56.657 56.287 0.169 0.000 0.915 149 K CB 1.248 33.876 32.500 0.214 0.000 1.047 149 K HN 0.889 nan 8.250 nan 0.000 0.458 150 G N 4.082 112.962 108.800 0.133 0.000 2.325 150 G HA2 -0.268 3.695 3.960 0.004 0.000 0.274 150 G HA3 -0.268 3.695 3.960 0.004 0.000 0.274 150 G C -0.842 174.151 174.900 0.155 0.000 0.921 150 G CA 0.950 46.105 45.100 0.091 0.000 1.340 150 G HN 0.659 nan 8.290 nan 0.000 0.447 151 Y N -0.848 119.504 120.300 0.086 0.000 2.536 151 Y HA 0.860 5.413 4.550 0.004 0.000 0.347 151 Y C -0.679 175.378 175.900 0.262 0.000 1.000 151 Y CA -3.073 55.065 58.100 0.063 0.000 1.051 151 Y CB 1.661 39.963 38.460 -0.263 0.000 1.259 151 Y HN 0.434 nan 8.280 nan 0.000 0.468 152 F N 5.081 125.204 119.950 0.288 0.000 2.588 152 F HA 0.713 5.243 4.527 0.004 0.000 0.314 152 F C -2.991 173.072 175.800 0.437 0.000 1.134 152 F CA -2.206 55.979 58.000 0.308 0.000 0.961 152 F CB 2.543 41.640 39.000 0.161 0.000 1.239 152 F HN 0.448 nan 8.300 nan 0.000 0.448 153 P HA 0.283 nan 4.420 nan 0.000 0.336 153 P C -1.057 176.204 177.300 -0.064 0.000 1.288 153 P CA -0.313 62.400 63.100 -0.645 0.000 0.766 153 P CB 1.393 32.605 31.700 -0.814 0.000 1.461 154 E N 0.159 120.213 120.200 -0.243 0.000 2.349 154 E HA 0.307 4.659 4.350 0.004 0.000 0.262 154 E C -1.775 174.799 176.600 -0.044 0.000 1.088 154 E CA -1.185 55.120 56.400 -0.159 0.000 0.899 154 E CB 0.163 29.638 29.700 -0.376 0.000 1.044 154 E HN 0.410 nan 8.360 nan 0.000 0.420 155 P HA 0.433 nan 4.420 nan 0.000 0.307 155 P C -0.889 176.365 177.300 -0.076 0.000 1.307 155 P CA -0.620 62.460 63.100 -0.034 0.000 0.814 155 P CB 1.401 33.073 31.700 -0.048 0.000 1.311 156 V N -0.550 119.257 119.914 -0.178 0.000 2.888 156 V HA 0.454 4.577 4.120 0.004 0.000 0.309 156 V C -0.466 175.523 176.094 -0.175 0.000 1.114 156 V CA -0.417 61.703 62.300 -0.301 0.000 0.940 156 V CB 2.335 33.709 31.823 -0.748 0.000 1.021 156 V HN 0.867 nan 8.190 nan 0.000 0.426 157 T N 1.632 116.097 114.554 -0.147 0.000 2.807 157 T HA 0.832 5.185 4.350 0.004 0.000 0.279 157 T C -0.921 173.704 174.700 -0.125 0.000 0.993 157 T CA -0.700 61.337 62.100 -0.104 0.000 0.970 157 T CB 1.575 70.399 68.868 -0.074 0.000 0.950 157 T HN 0.378 nan 8.240 nan 0.000 0.441 158 V N 3.637 123.488 119.914 -0.104 0.000 2.540 158 V HA 0.796 4.919 4.120 0.004 0.000 0.302 158 V C 0.392 176.422 176.094 -0.108 0.000 1.035 158 V CA -0.690 61.523 62.300 -0.145 0.000 0.873 158 V CB 1.724 33.472 31.823 -0.125 0.000 0.992 158 V HN 1.282 nan 8.190 nan 0.000 0.428 159 T N 0.024 114.468 114.554 -0.183 0.000 2.901 159 T HA 0.741 5.094 4.350 0.004 0.000 0.293 159 T C -1.526 173.048 174.700 -0.210 0.000 1.084 159 T CA -0.736 61.318 62.100 -0.078 0.000 1.008 159 T CB 1.931 70.778 68.868 -0.036 0.000 1.170 159 T HN 0.458 nan 8.240 nan 0.000 0.509 160 W N 0.933 122.219 121.300 -0.024 0.000 2.600 160 W HA 0.548 5.210 4.660 0.004 0.000 0.325 160 W C -0.131 176.382 176.519 -0.009 0.000 1.034 160 W CA -0.402 56.933 57.345 -0.017 0.000 1.226 160 W CB 1.021 30.467 29.460 -0.024 0.000 1.379 160 W HN 0.841 nan 8.180 nan 0.000 0.466 161 N N 1.880 120.701 118.700 0.202 0.000 2.740 161 N HA -0.242 4.500 4.740 0.004 0.000 0.248 161 N C 0.209 175.764 175.510 0.075 0.000 1.062 161 N CA 1.645 54.772 53.050 0.128 0.000 0.704 161 N CB -1.710 36.862 38.487 0.142 0.000 0.968 161 N HN 0.511 nan 8.380 nan 0.000 0.547 162 S N -3.355 112.370 115.700 0.040 0.000 3.490 162 S HA -0.120 4.352 4.470 0.004 0.000 0.301 162 S C 1.302 175.916 174.600 0.023 0.000 1.233 162 S CA 1.657 59.866 58.200 0.015 0.000 0.914 162 S CB -1.578 61.629 63.200 0.011 0.000 1.047 162 S HN 1.792 nan 8.310 nan 0.000 0.602 163 G N -0.250 108.578 108.800 0.046 0.000 2.179 163 G HA2 -0.279 3.684 3.960 0.004 0.000 0.220 163 G HA3 -0.279 3.684 3.960 0.004 0.000 0.220 163 G C 0.894 175.822 174.900 0.048 0.000 0.990 163 G CA 0.954 46.081 45.100 0.045 0.000 0.646 163 G HN 1.665 nan 8.290 nan 0.000 0.517 164 S N -0.561 115.173 115.700 0.057 0.000 2.428 164 S HA 0.345 4.817 4.470 0.004 0.000 0.230 164 S C 1.065 175.692 174.600 0.045 0.000 1.014 164 S CA 0.650 58.877 58.200 0.046 0.000 0.957 164 S CB -0.021 63.206 63.200 0.045 0.000 0.784 164 S HN 0.605 nan 8.310 nan 0.000 0.499 165 L N 1.585 122.853 121.223 0.073 0.000 2.272 165 L HA 0.539 4.882 4.340 0.004 0.000 0.289 165 L C 0.815 177.702 176.870 0.028 0.000 1.032 165 L CA -0.358 54.507 54.840 0.041 0.000 0.810 165 L CB 1.749 43.835 42.059 0.046 0.000 1.205 165 L HN 0.240 nan 8.230 nan 0.000 0.422 166 S N -0.162 115.524 115.700 -0.023 0.000 2.918 166 S HA -0.065 4.408 4.470 0.004 0.000 0.264 166 S C 1.769 176.309 174.600 -0.100 0.000 1.078 166 S CA 0.606 58.780 58.200 -0.044 0.000 0.918 166 S CB 0.171 63.356 63.200 -0.025 0.000 0.882 166 S HN 0.739 nan 8.310 nan 0.000 0.466 167 S N 0.934 116.578 115.700 -0.093 0.000 2.383 167 S HA 0.062 4.535 4.470 0.004 0.000 0.229 167 S C 1.634 176.138 174.600 -0.161 0.000 1.030 167 S CA 1.426 59.559 58.200 -0.110 0.000 1.002 167 S CB -0.956 62.200 63.200 -0.074 0.000 0.829 167 S HN 0.569 nan 8.310 nan 0.000 0.467 168 G N 0.816 109.509 108.800 -0.178 0.000 3.434 168 G HA2 0.490 4.453 3.960 0.004 0.000 0.258 168 G HA3 0.490 4.453 3.960 0.004 0.000 0.258 168 G C -0.155 174.564 174.900 -0.301 0.000 1.128 168 G CA -0.297 44.678 45.100 -0.208 0.000 0.792 168 G HN 0.387 nan 8.290 nan 0.000 0.539 169 V N 0.544 120.250 119.914 -0.347 0.000 2.481 169 V HA 0.469 4.591 4.120 0.004 0.000 0.286 169 V C -0.692 175.114 176.094 -0.480 0.000 1.042 169 V CA -0.761 61.336 62.300 -0.338 0.000 0.928 169 V CB 1.226 32.945 31.823 -0.174 0.000 0.986 169 V HN 0.394 nan 8.190 nan 0.000 0.462 170 H N 1.044 120.029 119.070 -0.141 0.000 2.744 170 H HA 0.536 5.095 4.556 0.004 0.000 0.339 170 H C -0.521 174.587 175.328 -0.366 0.000 1.004 170 H CA -0.353 55.503 56.048 -0.320 0.000 1.257 170 H CB 1.776 31.274 29.762 -0.440 0.000 1.552 170 H HN 0.621 nan 8.280 nan 0.000 0.522 171 T N 4.521 118.915 114.554 -0.268 0.000 2.809 171 T HA 0.289 4.642 4.350 0.004 0.000 0.296 171 T C -0.421 174.119 174.700 -0.266 0.000 1.015 171 T CA -0.663 61.361 62.100 -0.128 0.000 0.954 171 T CB 0.005 68.879 68.868 0.009 0.000 0.950 171 T HN 0.222 nan 8.240 nan 0.000 0.450 172 F N 4.851 124.865 119.950 0.106 0.000 2.389 172 F HA 0.388 4.918 4.527 0.004 0.000 0.337 172 F C -1.324 174.521 175.800 0.075 0.000 1.112 172 F CA -2.272 55.777 58.000 0.081 0.000 1.192 172 F CB 0.206 39.249 39.000 0.072 0.000 1.185 172 F HN 0.319 nan 8.300 nan 0.000 0.552 173 P HA 0.210 nan 4.420 nan 0.000 0.272 173 P C -0.900 176.504 177.300 0.174 0.000 1.230 173 P CA -0.378 62.811 63.100 0.148 0.000 0.788 173 P CB 0.781 32.548 31.700 0.112 0.000 0.949 174 A N 1.667 124.579 122.820 0.153 0.000 2.332 174 A HA 0.505 4.828 4.320 0.004 0.000 0.258 174 A C 0.275 177.969 177.584 0.183 0.000 1.087 174 A CA -0.406 51.741 52.037 0.184 0.000 0.802 174 A CB 0.092 19.206 19.000 0.191 0.000 1.042 174 A HN 0.434 nan 8.150 nan 0.000 0.489 175 V N -0.943 119.071 119.914 0.167 0.000 2.815 175 V HA 0.704 4.827 4.120 0.004 0.000 0.314 175 V C -0.519 175.617 176.094 0.070 0.000 1.064 175 V CA -0.895 61.470 62.300 0.108 0.000 0.952 175 V CB 1.460 33.317 31.823 0.058 0.000 1.020 175 V HN 0.784 nan 8.190 nan 0.000 0.439 176 L N 2.960 124.173 121.223 -0.018 0.000 2.335 176 L HA 0.485 4.827 4.340 0.004 0.000 0.268 176 L C 0.130 176.910 176.870 -0.150 0.000 1.037 176 L CA 0.127 54.844 54.840 -0.205 0.000 0.895 176 L CB 0.683 42.592 42.059 -0.250 0.000 1.266 176 L HN 0.832 nan 8.230 nan 0.000 0.439 177 Q N 3.237 122.954 119.800 -0.138 0.000 2.472 177 Q HA 0.303 4.646 4.340 0.004 0.000 0.227 177 Q C 0.414 176.347 176.000 -0.113 0.000 1.156 177 Q CA 0.078 55.827 55.803 -0.091 0.000 0.924 177 Q CB 0.409 29.115 28.738 -0.053 0.000 1.354 177 Q HN 0.782 nan 8.270 nan 0.000 0.525 178 S N 2.498 118.132 115.700 -0.111 0.000 3.310 178 S HA -0.224 4.248 4.470 0.004 0.000 0.381 178 S C -0.093 174.417 174.600 -0.151 0.000 0.908 178 S CA 0.509 58.642 58.200 -0.112 0.000 1.333 178 S CB -1.281 61.872 63.200 -0.078 0.000 0.931 178 S HN 0.957 nan 8.310 nan 0.000 0.570 179 D N -0.963 119.317 120.400 -0.201 0.000 3.079 179 D HA -0.187 4.455 4.640 0.004 0.000 0.214 179 D C -0.029 176.111 176.300 -0.266 0.000 1.145 179 D CA 1.711 55.552 54.000 -0.265 0.000 0.958 179 D CB -1.251 39.376 40.800 -0.287 0.000 1.117 179 D HN 0.800 nan 8.370 nan 0.000 0.416 180 L N -0.123 120.945 121.223 -0.260 0.000 2.401 180 L HA 0.475 4.818 4.340 0.004 0.000 0.266 180 L C -0.319 176.334 176.870 -0.361 0.000 0.991 180 L CA -1.004 53.719 54.840 -0.194 0.000 0.818 180 L CB 1.626 43.633 42.059 -0.088 0.000 1.321 180 L HN -0.199 nan 8.230 nan 0.000 0.413 181 Y N 0.257 120.360 120.300 -0.328 0.000 2.387 181 Y HA 0.567 5.119 4.550 0.004 0.000 0.330 181 Y C 0.273 175.857 175.900 -0.527 0.000 1.133 181 Y CA -0.388 57.389 58.100 -0.538 0.000 1.152 181 Y CB 2.222 40.118 38.460 -0.940 0.000 1.215 181 Y HN 0.367 nan 8.280 nan 0.000 0.466 182 T N 4.863 119.402 114.554 -0.025 0.000 2.991 182 T HA 0.589 4.942 4.350 0.004 0.000 0.303 182 T C -1.203 173.620 174.700 0.206 0.000 1.015 182 T CA -0.765 61.411 62.100 0.127 0.000 1.007 182 T CB 0.742 69.664 68.868 0.091 0.000 1.034 182 T HN 0.621 nan 8.240 nan 0.000 0.446 183 L N 0.009 121.405 121.223 0.289 0.000 2.341 183 L HA 1.015 5.357 4.340 0.004 0.000 0.254 183 L C -0.998 175.999 176.870 0.212 0.000 1.040 183 L CA -0.772 54.215 54.840 0.246 0.000 0.837 183 L CB 2.299 44.518 42.059 0.265 0.000 1.425 183 L HN 0.532 nan 8.230 nan 0.000 0.414 184 S N 0.018 115.865 115.700 0.245 0.000 2.632 184 S HA 0.791 5.263 4.470 0.004 0.000 0.289 184 S C -1.088 173.764 174.600 0.420 0.000 1.115 184 S CA -0.570 57.785 58.200 0.259 0.000 0.889 184 S CB 1.916 65.210 63.200 0.156 0.000 1.116 184 S HN 0.797 nan 8.310 nan 0.000 0.486 185 S N 0.884 116.835 115.700 0.418 0.000 2.541 185 S HA 0.786 5.259 4.470 0.004 0.000 0.271 185 S C -1.312 173.645 174.600 0.594 0.000 1.133 185 S CA -0.486 58.021 58.200 0.512 0.000 0.876 185 S CB 1.210 64.665 63.200 0.425 0.000 1.105 185 S HN 0.942 nan 8.310 nan 0.000 0.470 186 S N 1.894 117.885 115.700 0.484 0.000 2.595 186 S HA 0.868 5.340 4.470 0.004 0.000 0.281 186 S C -1.306 173.133 174.600 -0.268 0.000 1.117 186 S CA -0.739 57.568 58.200 0.178 0.000 0.873 186 S CB 1.505 64.840 63.200 0.225 0.000 1.108 186 S HN 1.184 nan 8.310 nan 0.000 0.477 187 V N 1.204 120.713 119.914 -0.677 0.000 2.760 187 V HA 0.745 4.868 4.120 0.004 0.000 0.309 187 V C -1.163 174.657 176.094 -0.456 0.000 1.077 187 V CA -0.138 61.702 62.300 -0.767 0.000 0.910 187 V CB 2.293 33.293 31.823 -1.371 0.000 1.008 187 V HN 1.142 nan 8.190 nan 0.000 0.424 188 T N 6.125 120.508 114.554 -0.285 0.000 2.772 188 T HA 0.667 5.019 4.350 0.004 0.000 0.288 188 T C -0.519 174.090 174.700 -0.152 0.000 0.994 188 T CA -0.282 61.712 62.100 -0.177 0.000 0.951 188 T CB 1.155 69.975 68.868 -0.080 0.000 0.933 188 T HN 1.080 nan 8.240 nan 0.000 0.447 189 V N 1.664 121.504 119.914 -0.124 0.000 3.040 189 V HA 0.864 4.987 4.120 0.004 0.000 0.312 189 V C -2.898 173.196 176.094 -0.001 0.000 1.115 189 V CA -3.154 59.110 62.300 -0.060 0.000 0.998 189 V CB 2.152 33.946 31.823 -0.047 0.000 1.042 189 V HN 0.503 nan 8.190 nan 0.000 0.433 190 P HA 0.192 nan 4.420 nan 0.000 0.274 190 P C 0.879 178.232 177.300 0.088 0.000 1.231 190 P CA 0.255 63.381 63.100 0.043 0.000 0.790 190 P CB 1.427 33.145 31.700 0.031 0.000 0.951 191 S N 0.276 116.030 115.700 0.091 0.000 2.469 191 S HA -0.141 4.332 4.470 0.004 0.000 0.238 191 S C 1.660 176.311 174.600 0.085 0.000 0.998 191 S CA 1.395 59.667 58.200 0.119 0.000 0.957 191 S CB -1.314 61.941 63.200 0.091 0.000 0.764 191 S HN 0.579 nan 8.310 nan 0.000 0.514 192 S N 0.334 116.070 115.700 0.061 0.000 2.496 192 S HA 0.021 4.494 4.470 0.004 0.000 0.224 192 S C 1.558 176.187 174.600 0.047 0.000 0.996 192 S CA 0.756 58.979 58.200 0.039 0.000 0.927 192 S CB -0.742 62.475 63.200 0.028 0.000 0.774 192 S HN 0.542 nan 8.310 nan 0.000 0.524 193 T N -0.267 114.337 114.554 0.083 0.000 3.010 193 T HA 0.184 4.537 4.350 0.004 0.000 0.252 193 T C -0.253 174.549 174.700 0.170 0.000 1.047 193 T CA 0.284 62.447 62.100 0.105 0.000 1.140 193 T CB -0.061 68.868 68.868 0.103 0.000 0.885 193 T HN 0.636 nan 8.240 nan 0.000 0.464 194 W N 3.123 124.427 121.300 0.006 0.000 2.785 194 W HA 0.444 5.107 4.660 0.005 0.000 0.333 194 W C -2.452 174.075 176.519 0.013 0.000 1.062 194 W CA -2.309 55.044 57.345 0.014 0.000 1.233 194 W CB 1.769 31.237 29.460 0.013 0.000 1.413 194 W HN -0.227 nan 8.180 nan 0.000 0.489 195 P HA -0.025 nan 4.420 nan 0.000 0.255 195 P C 1.072 178.106 177.300 -0.444 0.000 1.301 195 P CA 0.619 63.050 63.100 -1.114 0.000 0.817 195 P CB 0.785 31.728 31.700 -1.261 0.000 1.259 196 S N -0.098 115.467 115.700 -0.225 0.000 2.359 196 S HA -0.085 4.388 4.470 0.004 0.000 0.224 196 S C 0.926 175.490 174.600 -0.059 0.000 1.035 196 S CA 1.062 59.199 58.200 -0.106 0.000 1.018 196 S CB -0.130 63.042 63.200 -0.047 0.000 0.876 196 S HN 0.245 nan 8.310 nan 0.000 0.448 197 E N 0.353 120.546 120.200 -0.011 0.000 2.281 197 E HA 0.323 4.675 4.350 0.004 0.000 0.262 197 E C -0.685 175.980 176.600 0.107 0.000 0.933 197 E CA -0.519 55.908 56.400 0.045 0.000 0.809 197 E CB 1.685 31.427 29.700 0.070 0.000 1.242 197 E HN 0.388 nan 8.360 nan 0.000 0.418 198 T N -1.520 113.107 114.554 0.123 0.000 2.794 198 T HA 0.369 4.722 4.350 0.004 0.000 0.296 198 T C -0.156 174.687 174.700 0.238 0.000 0.949 198 T CA -0.647 61.561 62.100 0.179 0.000 1.101 198 T CB 0.373 69.312 68.868 0.120 0.000 0.905 198 T HN 0.074 nan 8.240 nan 0.000 0.516 199 V N 4.374 124.493 119.914 0.341 0.000 2.409 199 V HA 0.562 4.685 4.120 0.004 0.000 0.291 199 V C 0.074 176.357 176.094 0.316 0.000 1.020 199 V CA -0.656 61.836 62.300 0.320 0.000 0.848 199 V CB 1.856 33.837 31.823 0.263 0.000 0.990 199 V HN 1.154 nan 8.190 nan 0.000 0.430 200 T N 3.490 118.210 114.554 0.275 0.000 2.879 200 T HA 0.352 4.705 4.350 0.004 0.000 0.290 200 T C -0.245 174.414 174.700 -0.069 0.000 0.993 200 T CA -0.462 61.710 62.100 0.120 0.000 0.975 200 T CB 1.180 70.084 68.868 0.061 0.000 0.981 200 T HN 0.931 nan 8.240 nan 0.000 0.439 201 c N 3.027 121.359 118.600 -0.445 0.000 2.369 201 c HA 0.722 5.294 4.570 0.004 0.000 0.358 201 c C -0.026 173.773 174.090 -0.486 0.000 1.274 201 c CA -1.183 54.567 56.329 -0.965 0.000 1.935 201 c CB -1.243 40.357 42.510 -1.516 0.000 2.431 201 c HN 0.882 nan 8.230 nan 0.000 0.545 202 N N 2.113 120.565 118.700 -0.413 0.000 2.446 202 N HA 0.584 5.327 4.740 0.004 0.000 0.265 202 N C -1.030 174.334 175.510 -0.242 0.000 0.975 202 N CA -0.499 52.406 53.050 -0.241 0.000 0.928 202 N CB 1.751 40.146 38.487 -0.153 0.000 1.160 202 N HN 0.633 nan 8.380 nan 0.000 0.495 203 V N 1.023 120.812 119.914 -0.208 0.000 2.459 203 V HA 0.844 4.967 4.120 0.004 0.000 0.295 203 V C -0.197 175.812 176.094 -0.143 0.000 1.029 203 V CA -0.794 61.390 62.300 -0.193 0.000 0.874 203 V CB 1.325 33.021 31.823 -0.212 0.000 0.985 203 V HN 0.794 nan 8.190 nan 0.000 0.438 204 A N 2.811 125.552 122.820 -0.132 0.000 2.356 204 A HA 0.719 5.042 4.320 0.004 0.000 0.310 204 A C -1.110 176.438 177.584 -0.061 0.000 1.075 204 A CA -0.476 51.511 52.037 -0.083 0.000 0.746 204 A CB 1.043 20.001 19.000 -0.070 0.000 1.221 204 A HN 0.905 nan 8.150 nan 0.000 0.443 205 H N 3.990 122.968 119.070 -0.153 0.000 2.632 205 H HA 0.444 5.002 4.556 0.004 0.000 0.258 205 H C -2.424 172.847 175.328 -0.095 0.000 1.278 205 H CA -2.507 53.445 56.048 -0.159 0.000 1.352 205 H CB 1.188 30.864 29.762 -0.143 0.000 1.418 205 H HN 0.301 nan 8.280 nan 0.000 0.513 206 P HA -0.128 nan 4.420 nan 0.000 0.217 206 P C 0.828 178.032 177.300 -0.160 0.000 1.148 206 P CA 1.658 64.709 63.100 -0.082 0.000 0.828 206 P CB 0.269 31.942 31.700 -0.045 0.000 0.783 207 A N -0.970 121.682 122.820 -0.281 0.000 2.259 207 A HA 0.129 4.452 4.320 0.004 0.000 0.208 207 A C 1.603 178.933 177.584 -0.424 0.000 1.201 207 A CA 1.157 53.004 52.037 -0.316 0.000 0.824 207 A CB -0.756 18.110 19.000 -0.222 0.000 0.838 207 A HN 0.297 nan 8.150 nan 0.000 0.485 208 S N -3.710 111.709 115.700 -0.470 0.000 2.800 208 S HA 0.162 4.634 4.470 0.004 0.000 0.266 208 S C 0.553 175.063 174.600 -0.151 0.000 1.029 208 S CA 0.866 58.895 58.200 -0.286 0.000 1.302 208 S CB -0.367 62.660 63.200 -0.289 0.000 1.212 208 S HN 0.676 nan 8.310 nan 0.000 0.683 209 S N 1.869 117.482 115.700 -0.146 0.000 3.473 209 S HA -0.147 4.326 4.470 0.004 0.000 0.339 209 S C 0.359 174.928 174.600 -0.052 0.000 1.148 209 S CA 1.171 59.323 58.200 -0.080 0.000 0.969 209 S CB -2.505 60.659 63.200 -0.061 0.000 0.936 209 S HN 1.279 nan 8.310 nan 0.000 0.530 210 T N -0.509 114.020 114.554 -0.042 0.000 2.806 210 T HA 0.617 4.970 4.350 0.004 0.000 0.290 210 T C -0.567 174.117 174.700 -0.026 0.000 0.966 210 T CA -0.663 61.425 62.100 -0.020 0.000 1.060 210 T CB 1.608 70.479 68.868 0.005 0.000 0.927 210 T HN 0.039 nan 8.240 nan 0.000 0.485 211 K N 2.899 123.278 120.400 -0.035 0.000 2.535 211 K HA 0.513 4.836 4.320 0.004 0.000 0.253 211 K C -1.536 175.033 176.600 -0.053 0.000 0.953 211 K CA -0.668 55.590 56.287 -0.048 0.000 0.863 211 K CB 1.822 34.296 32.500 -0.043 0.000 1.111 211 K HN 0.644 nan 8.250 nan 0.000 0.431 212 V N 3.555 123.426 119.914 -0.072 0.000 2.604 212 V HA 0.504 4.627 4.120 0.004 0.000 0.305 212 V C -1.386 174.649 176.094 -0.099 0.000 1.043 212 V CA -0.619 61.635 62.300 -0.077 0.000 0.888 212 V CB 1.843 33.617 31.823 -0.082 0.000 0.995 212 V HN 0.621 nan 8.190 nan 0.000 0.429 213 D N 5.801 126.153 120.400 -0.080 0.000 2.391 213 D HA 0.493 5.136 4.640 0.004 0.000 0.245 213 D C -0.830 175.430 176.300 -0.068 0.000 1.069 213 D CA -0.467 53.481 54.000 -0.085 0.000 0.831 213 D CB 1.955 42.723 40.800 -0.054 0.000 1.204 213 D HN 0.346 nan 8.370 nan 0.000 0.503 214 K N 1.856 122.203 120.400 -0.088 0.000 2.535 214 K HA 0.210 4.533 4.320 0.004 0.000 0.253 214 K C -0.273 176.324 176.600 -0.005 0.000 0.953 214 K CA -0.600 55.663 56.287 -0.041 0.000 0.863 214 K CB 2.467 34.937 32.500 -0.049 0.000 1.111 214 K HN 0.319 nan 8.250 nan 0.000 0.431 215 K N 4.105 124.535 120.400 0.050 0.000 2.350 215 K HA 0.184 4.507 4.320 0.004 0.000 0.279 215 K C -0.013 176.689 176.600 0.169 0.000 1.027 215 K CA -0.444 55.911 56.287 0.113 0.000 0.969 215 K CB 0.543 33.109 32.500 0.110 0.000 0.954 215 K HN 0.377 nan 8.250 nan 0.000 0.474 216 I N 6.311 127.035 120.570 0.256 0.000 2.337 216 I HA 0.097 4.269 4.170 0.004 0.000 0.291 216 I C 0.229 176.658 176.117 0.519 0.000 1.046 216 I CA -0.546 60.945 61.300 0.319 0.000 1.324 216 I CB 0.284 38.414 38.000 0.218 0.000 1.409 216 I HN 0.341 nan 8.210 nan 0.000 0.494 217 V N 5.219 125.373 119.914 0.399 0.000 2.715 217 V HA 0.688 4.811 4.120 0.004 0.000 0.310 217 V C -2.540 173.778 176.094 0.374 0.000 1.054 217 V CA -2.346 60.152 62.300 0.329 0.000 0.928 217 V CB 1.372 33.295 31.823 0.167 0.000 1.007 217 V HN 0.484 nan 8.190 nan 0.000 0.437 218 P HA 0.243 nan 4.420 nan 0.000 0.266 218 P C -0.107 177.288 177.300 0.159 0.000 1.195 218 P CA -0.120 63.108 63.100 0.213 0.000 0.768 218 P CB 0.449 32.141 31.700 -0.013 0.000 0.838 219 R N 0.000 120.601 120.500 0.169 0.000 2.786 219 R HA 0.000 4.343 4.340 0.004 0.000 0.208 219 R CA 0.000 56.166 56.100 0.110 0.000 0.921 219 R CB 0.000 30.363 30.300 0.104 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535