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 2fno_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGXNTFDLYY WPVPFRGQLI RGILAHCGCS WDEHDVDAIE GLXDCGAEKQ DATA SEQUENCE PVAFXGPPVL IDRERNFAIS QXPAIAIYLG ERLDILPATV EGRTLSAKIV DATA SEQUENCE NDANDVLDEL TLNGGREXWT PEKWQEFVPR LQKWIRIFAD TGARNGLSAA DATA SEQUENCE SGFXLGTEKI GVADIVTAIL WTTVADRFPA IKGIIEDTSP IIWGLSRRVV DATA SEQUENCE ATAPLAALNS KSFEEYGNAY CGGEIEKSLR KVAS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.293 176.300 -0.011 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 3 D CB 0.000 nan 40.800 nan 0.000 0.688 7 T N -0.016 114.478 114.554 -0.100 0.000 2.684 7 T HA 0.008 4.357 4.350 -0.001 0.000 0.267 7 T C 0.549 174.998 174.700 -0.418 0.000 1.036 7 T CA 1.500 63.391 62.100 -0.348 0.000 1.148 7 T CB -0.214 68.257 68.868 -0.662 0.000 0.863 7 T HN 0.379 nan 8.240 nan 0.000 0.436 8 F N 1.235 121.273 119.950 0.147 0.000 2.422 8 F HA 0.569 5.095 4.527 -0.000 0.000 0.333 8 F C 0.037 175.950 175.800 0.189 0.000 1.095 8 F CA -2.152 55.947 58.000 0.165 0.000 1.038 8 F CB 0.990 40.090 39.000 0.168 0.000 1.156 8 F HN -0.137 nan 8.300 nan 0.000 0.483 9 D N 2.900 123.507 120.400 0.346 0.000 2.549 9 D HA 0.385 5.024 4.640 -0.001 0.000 0.251 9 D C -1.791 174.639 176.300 0.218 0.000 1.153 9 D CA -0.377 53.777 54.000 0.257 0.000 0.861 9 D CB 1.474 42.407 40.800 0.223 0.000 1.207 9 D HN 0.378 nan 8.370 nan 0.000 0.543 10 L N 4.883 126.221 121.223 0.192 0.000 2.313 10 L HA 0.504 4.844 4.340 -0.001 0.000 0.283 10 L C -1.708 175.188 176.870 0.044 0.000 1.013 10 L CA -0.624 54.285 54.840 0.115 0.000 0.816 10 L CB 1.089 43.178 42.059 0.050 0.000 1.236 10 L HN 0.291 nan 8.230 nan 0.000 0.419 11 Y N 5.959 126.268 120.300 0.015 0.000 2.434 11 Y HA 0.544 5.094 4.550 -0.001 0.000 0.341 11 Y C -0.888 174.950 175.900 -0.104 0.000 0.965 11 Y CA -0.067 57.987 58.100 -0.077 0.000 1.205 11 Y CB 0.863 39.155 38.460 -0.280 0.000 1.121 11 Y HN 0.572 nan 8.280 nan 0.000 0.507 12 Y N 1.524 121.752 120.300 -0.120 0.000 2.558 12 Y HA 0.360 4.910 4.550 -0.001 0.000 0.333 12 Y C -1.235 174.567 175.900 -0.163 0.000 1.125 12 Y CA -2.076 55.874 58.100 -0.250 0.000 1.039 12 Y CB 1.104 39.488 38.460 -0.126 0.000 1.331 12 Y HN 0.596 nan 8.280 nan 0.000 0.456 13 W N 5.811 126.575 121.300 -0.893 0.000 2.253 13 W HA 0.197 4.856 4.660 -0.001 0.000 0.348 13 W C -1.768 174.558 176.519 -0.322 0.000 1.267 13 W CA -1.193 55.826 57.345 -0.544 0.000 1.298 13 W CB 0.130 29.197 29.460 -0.655 0.000 1.181 13 W HN 0.400 nan 8.180 nan 0.000 0.585 14 P HA 0.034 nan 4.420 nan 0.000 0.225 14 P C -0.690 176.156 177.300 -0.756 0.000 1.768 14 P CA 0.352 63.324 63.100 -0.213 0.000 0.943 14 P CB -0.521 31.241 31.700 0.102 0.000 1.936 15 V N -2.722 116.788 119.914 -0.673 0.000 3.007 15 V HA 0.622 4.742 4.120 -0.001 0.000 0.311 15 V C -2.745 173.164 176.094 -0.307 0.000 1.120 15 V CA -2.824 59.138 62.300 -0.563 0.000 0.980 15 V CB 2.233 33.942 31.823 -0.191 0.000 1.033 15 V HN -0.149 nan 8.190 nan 0.000 0.429 16 P HA 0.269 nan 4.420 nan 0.000 0.214 16 P C -0.563 176.812 177.300 0.125 0.000 1.826 16 P CA 0.167 63.336 63.100 0.115 0.000 0.977 16 P CB 0.033 31.848 31.700 0.192 0.000 1.930 17 F N 1.912 121.830 119.950 -0.053 0.000 2.418 17 F HA 0.401 4.927 4.527 -0.001 0.000 0.185 17 F C 2.353 178.026 175.800 -0.213 0.000 1.209 17 F CA -0.320 57.575 58.000 -0.176 0.000 1.116 17 F CB -0.045 38.884 39.000 -0.119 0.000 1.557 17 F HN -0.195 nan 8.300 nan 0.000 0.524 18 R N -0.052 120.097 120.500 -0.585 0.000 2.073 18 R HA 0.016 4.355 4.340 -0.001 0.000 0.229 18 R C 1.988 177.790 176.300 -0.831 0.000 1.120 18 R CA 1.346 56.997 56.100 -0.749 0.000 0.967 18 R CB -0.999 29.018 30.300 -0.470 0.000 0.862 18 R HN 0.679 nan 8.270 nan 0.000 0.436 19 G N -0.203 107.675 108.800 -1.537 0.000 2.534 19 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 19 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 19 G C 1.215 175.824 174.900 -0.485 0.000 1.128 19 G CA 0.113 44.557 45.100 -1.094 0.000 0.784 19 G HN 0.293 nan 8.290 nan 0.000 0.542 20 Q N -0.214 119.386 119.800 -0.334 0.000 2.170 20 Q HA -0.018 4.321 4.340 -0.001 0.000 0.203 20 Q C 2.248 178.144 176.000 -0.172 0.000 0.976 20 Q CA 0.924 56.649 55.803 -0.131 0.000 0.858 20 Q CB -0.280 28.438 28.738 -0.033 0.000 0.907 20 Q HN 0.391 nan 8.270 nan 0.000 0.433 21 L N -0.419 120.656 121.223 -0.247 0.000 2.093 21 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 21 L C 1.883 178.611 176.870 -0.236 0.000 1.085 21 L CA 1.090 55.798 54.840 -0.221 0.000 0.755 21 L CB -0.545 41.369 42.059 -0.242 0.000 0.904 21 L HN 0.300 nan 8.230 nan 0.000 0.435 22 I N -0.785 119.608 120.570 -0.295 0.000 2.333 22 I HA -0.158 4.012 4.170 -0.001 0.000 0.246 22 I C 2.527 178.380 176.117 -0.441 0.000 1.106 22 I CA 1.029 62.125 61.300 -0.340 0.000 1.411 22 I CB -1.064 36.725 38.000 -0.353 0.000 1.082 22 I HN 0.294 nan 8.210 nan 0.000 0.420 23 R N 0.819 121.070 120.500 -0.415 0.000 2.105 23 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 23 R C 2.402 178.522 176.300 -0.300 0.000 1.135 23 R CA 1.478 57.285 56.100 -0.489 0.000 0.967 23 R CB -0.816 29.434 30.300 -0.084 0.000 0.861 23 R HN 0.440 nan 8.270 nan 0.000 0.442 24 G N 1.521 110.225 108.800 -0.160 0.000 2.446 24 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 24 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 24 G C 1.476 176.328 174.900 -0.081 0.000 1.168 24 G CA 0.715 45.772 45.100 -0.072 0.000 0.771 24 G HN 0.163 nan 8.290 nan 0.000 0.551 25 I N 0.396 120.869 120.570 -0.162 0.000 2.179 25 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 25 I C 2.741 178.772 176.117 -0.143 0.000 1.088 25 I CA 0.739 61.955 61.300 -0.141 0.000 1.357 25 I CB -0.281 37.601 38.000 -0.197 0.000 1.051 25 I HN 0.119 nan 8.210 nan 0.000 0.409 26 L N 0.523 121.554 121.223 -0.320 0.000 2.042 26 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 26 L C 2.824 179.695 176.870 0.003 0.000 1.076 26 L CA 1.513 56.167 54.840 -0.311 0.000 0.749 26 L CB -0.807 40.789 42.059 -0.771 0.000 0.893 26 L HN 0.261 nan 8.230 nan 0.000 0.432 27 A N -0.619 122.236 122.820 0.060 0.000 1.898 27 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 27 A C 2.139 179.802 177.584 0.132 0.000 1.181 27 A CA 1.827 54.008 52.037 0.239 0.000 0.620 27 A CB -0.850 18.304 19.000 0.257 0.000 0.819 27 A HN 0.550 nan 8.150 nan 0.000 0.442 28 H N -0.435 118.644 119.070 0.015 0.000 2.319 28 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 28 H C 1.541 176.868 175.328 -0.002 0.000 1.092 28 H CA 2.280 58.325 56.048 -0.006 0.000 1.302 28 H CB -0.572 29.162 29.762 -0.045 0.000 1.373 28 H HN 0.398 nan 8.280 nan 0.000 0.497 29 C N 0.675 119.932 119.300 -0.073 0.000 2.573 29 C HA 0.362 4.822 4.460 -0.001 0.000 0.273 29 C C 1.706 176.675 174.990 -0.035 0.000 1.346 29 C CA 0.591 59.550 59.018 -0.099 0.000 1.702 29 C CB -1.119 26.619 27.740 -0.005 0.000 1.751 29 C HN 0.939 nan 8.230 nan 0.000 0.583 30 G N 0.181 108.982 108.800 0.001 0.000 2.160 30 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 30 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 30 G C 0.037 175.008 174.900 0.120 0.000 1.022 30 G CA 0.098 45.224 45.100 0.044 0.000 0.741 30 G HN 0.570 nan 8.290 nan 0.000 0.508 31 C N 0.034 119.456 119.300 0.204 0.000 2.443 31 C HA 0.887 5.347 4.460 -0.001 0.000 0.369 31 C C 1.136 176.368 174.990 0.403 0.000 1.241 31 C CA 0.477 59.688 59.018 0.321 0.000 2.413 31 C CB 1.003 28.985 27.740 0.402 0.000 2.451 31 C HN 1.161 nan 8.230 nan 0.000 0.595 32 S N 0.212 116.126 115.700 0.356 0.000 2.532 32 S HA 0.866 5.336 4.470 -0.001 0.000 0.301 32 S C -0.925 173.915 174.600 0.400 0.000 1.083 32 S CA -0.598 57.719 58.200 0.195 0.000 1.025 32 S CB 0.813 64.024 63.200 0.019 0.000 1.056 32 S HN 1.028 nan 8.310 nan 0.000 0.494 33 W N 1.100 122.454 121.300 0.090 0.000 3.137 33 W HA 0.680 5.339 4.660 -0.001 0.000 0.324 33 W C -1.734 174.797 176.519 0.019 0.000 1.253 33 W CA -0.912 56.495 57.345 0.103 0.000 1.183 33 W CB 0.449 29.991 29.460 0.137 0.000 1.424 33 W HN 0.364 nan 8.180 nan 0.000 0.566 34 D N 2.275 122.762 120.400 0.144 0.000 2.255 34 D HA 0.277 4.917 4.640 -0.001 0.000 0.249 34 D C 0.018 176.309 176.300 -0.015 0.000 1.078 34 D CA -0.097 53.867 54.000 -0.061 0.000 0.896 34 D CB 1.452 42.188 40.800 -0.107 0.000 1.194 34 D HN 0.366 nan 8.370 nan 0.000 0.429 35 E N 0.605 120.689 120.200 -0.194 0.000 2.316 35 E HA 0.428 4.778 4.350 -0.001 0.000 0.258 35 E C -0.325 175.971 176.600 -0.507 0.000 0.952 35 E CA -0.711 55.605 56.400 -0.139 0.000 0.818 35 E CB 2.003 31.729 29.700 0.044 0.000 1.260 35 E HN 0.437 nan 8.360 nan 0.000 0.416 36 H N 0.343 119.335 119.070 -0.129 0.000 2.895 36 H HA 0.150 4.705 4.556 -0.001 0.000 0.373 36 H C -0.864 174.463 175.328 -0.002 0.000 1.174 36 H CA -0.733 55.244 56.048 -0.119 0.000 1.144 36 H CB 1.950 31.542 29.762 -0.284 0.000 1.793 36 H HN 0.557 nan 8.280 nan 0.000 0.551 37 D N -0.056 120.436 120.400 0.153 0.000 2.383 37 D HA 0.035 4.675 4.640 -0.001 0.000 0.248 37 D C 1.254 177.670 176.300 0.193 0.000 1.170 37 D CA -0.663 53.426 54.000 0.148 0.000 0.977 37 D CB 0.848 41.717 40.800 0.114 0.000 1.120 37 D HN 0.122 nan 8.370 nan 0.000 0.481 38 V N 0.637 120.684 119.914 0.222 0.000 2.324 38 V HA -0.280 3.840 4.120 -0.001 0.000 0.250 38 V C 1.678 177.942 176.094 0.283 0.000 1.060 38 V CA 2.366 64.868 62.300 0.336 0.000 1.042 38 V CB -0.676 31.294 31.823 0.244 0.000 0.650 38 V HN 0.558 nan 8.190 nan 0.000 0.450 39 D N 0.163 120.672 120.400 0.182 0.000 2.144 39 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 39 D C 2.176 178.563 176.300 0.146 0.000 0.984 39 D CA 1.626 55.712 54.000 0.144 0.000 0.834 39 D CB -0.335 40.527 40.800 0.104 0.000 0.955 39 D HN 0.463 nan 8.370 nan 0.000 0.465 40 A N 0.150 123.070 122.820 0.165 0.000 1.929 40 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 40 A C 2.304 179.987 177.584 0.164 0.000 1.176 40 A CA 0.692 52.836 52.037 0.179 0.000 0.628 40 A CB -0.528 18.625 19.000 0.255 0.000 0.816 40 A HN 0.187 nan 8.150 nan 0.000 0.444 41 I N -0.452 120.209 120.570 0.153 0.000 2.163 41 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 41 I C 2.458 178.603 176.117 0.046 0.000 1.081 41 I CA 1.540 62.843 61.300 0.005 0.000 1.353 41 I CB -0.477 37.305 38.000 -0.364 0.000 1.054 41 I HN 0.371 nan 8.210 nan 0.000 0.407 42 E N 0.911 121.230 120.200 0.198 0.000 2.085 42 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 42 E C 2.314 178.970 176.600 0.094 0.000 0.994 42 E CA 1.280 57.803 56.400 0.205 0.000 0.801 42 E CB -0.397 29.429 29.700 0.211 0.000 0.743 42 E HN 0.616 nan 8.360 nan 0.000 0.453 43 G N 1.361 110.206 108.800 0.075 0.000 2.440 43 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 43 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 43 G C 0.862 175.760 174.900 -0.004 0.000 1.154 43 G CA 0.272 45.393 45.100 0.034 0.000 0.767 43 G HN 0.054 nan 8.290 nan 0.000 0.552 47 C N 0.757 120.013 119.300 -0.074 0.000 2.626 47 C HA 0.658 5.118 4.460 -0.001 0.000 0.266 47 C C 1.243 176.197 174.990 -0.060 0.000 1.317 47 C CA 0.486 59.471 59.018 -0.054 0.000 1.716 47 C CB -0.862 26.852 27.740 -0.045 0.000 1.819 47 C HN 0.450 nan 8.230 nan 0.000 0.578 48 G N -0.224 108.525 108.800 -0.084 0.000 2.788 48 G HA2 0.375 4.335 3.960 -0.001 0.000 0.686 48 G HA3 0.375 4.335 3.960 -0.001 0.000 0.686 48 G C 0.542 175.392 174.900 -0.084 0.000 1.147 48 G CA -0.337 44.716 45.100 -0.078 0.000 0.755 48 G HN 1.244 nan 8.290 nan 0.000 0.634 49 A N 1.066 123.834 122.820 -0.086 0.000 1.917 49 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 49 A C 2.291 179.845 177.584 -0.049 0.000 1.182 49 A CA 2.426 54.416 52.037 -0.079 0.000 0.633 49 A CB -0.352 18.607 19.000 -0.068 0.000 0.819 49 A HN 1.612 nan 8.150 nan 0.000 0.448 50 E N 0.082 120.258 120.200 -0.041 0.000 2.268 50 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 50 E C 1.380 177.963 176.600 -0.027 0.000 0.995 50 E CA 1.555 57.937 56.400 -0.029 0.000 0.836 50 E CB -0.350 29.336 29.700 -0.025 0.000 0.763 50 E HN 0.388 nan 8.360 nan 0.000 0.491 51 K N 0.147 120.527 120.400 -0.033 0.000 2.367 51 K HA 0.154 4.473 4.320 -0.001 0.000 0.194 51 K C 0.762 177.343 176.600 -0.032 0.000 1.027 51 K CA 0.116 56.385 56.287 -0.030 0.000 1.075 51 K CB 0.138 32.620 32.500 -0.030 0.000 0.845 51 K HN 0.409 nan 8.250 nan 0.000 0.529 52 Q N 0.773 120.557 119.800 -0.026 0.000 2.354 52 Q HA 0.134 4.474 4.340 -0.001 0.000 0.244 52 Q C -1.592 174.393 176.000 -0.025 0.000 0.969 52 Q CA -1.688 54.117 55.803 0.004 0.000 0.885 52 Q CB 0.543 29.334 28.738 0.089 0.000 1.241 52 Q HN 0.037 nan 8.270 nan 0.000 0.461 53 P HA -0.100 nan 4.420 nan 0.000 0.217 53 P C 0.157 177.389 177.300 -0.113 0.000 1.150 53 P CA 1.049 64.090 63.100 -0.098 0.000 0.832 53 P CB 0.362 31.976 31.700 -0.143 0.000 0.787 54 V N -1.223 118.631 119.914 -0.100 0.000 2.925 54 V HA 0.690 4.809 4.120 -0.001 0.000 0.311 54 V C -1.113 175.015 176.094 0.057 0.000 1.104 54 V CA -1.269 60.984 62.300 -0.078 0.000 0.954 54 V CB 1.907 33.619 31.823 -0.185 0.000 1.022 54 V HN 0.178 nan 8.190 nan 0.000 0.427 55 A N 5.734 128.574 122.820 0.033 0.000 2.520 55 A HA 0.619 4.939 4.320 -0.001 0.000 0.245 55 A C -0.520 177.141 177.584 0.129 0.000 1.072 55 A CA 0.741 52.804 52.037 0.043 0.000 0.761 55 A CB -0.524 18.465 19.000 -0.019 0.000 1.004 55 A HN 1.712 nan 8.150 nan 0.000 0.499 59 P HA 0.410 nan 4.420 nan 0.000 0.274 59 P C -2.588 174.835 177.300 0.205 0.000 1.256 59 P CA -1.251 61.866 63.100 0.029 0.000 0.795 59 P CB 0.721 32.272 31.700 -0.250 0.000 1.038 60 P HA 0.114 nan 4.420 nan 0.000 0.275 60 P C -0.760 176.423 177.300 -0.196 0.000 1.228 60 P CA 0.028 63.122 63.100 -0.010 0.000 0.786 60 P CB 0.561 32.167 31.700 -0.155 0.000 0.927 61 V N 3.482 123.242 119.914 -0.257 0.000 2.540 61 V HA 0.365 4.485 4.120 -0.001 0.000 0.302 61 V C 0.035 176.058 176.094 -0.117 0.000 1.035 61 V CA -0.725 61.362 62.300 -0.355 0.000 0.873 61 V CB 1.573 32.952 31.823 -0.740 0.000 0.992 61 V HN 0.428 nan 8.190 nan 0.000 0.428 62 L N 6.292 127.439 121.223 -0.126 0.000 2.333 62 L HA 0.678 5.017 4.340 -0.001 0.000 0.280 62 L C -0.712 176.154 176.870 -0.007 0.000 1.004 62 L CA 0.055 54.883 54.840 -0.020 0.000 0.820 62 L CB 1.311 43.351 42.059 -0.032 0.000 1.247 62 L HN 0.559 nan 8.230 nan 0.000 0.416 63 I N 4.167 124.801 120.570 0.106 0.000 2.339 63 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 63 I C -0.698 175.557 176.117 0.229 0.000 0.994 63 I CA -0.554 60.806 61.300 0.102 0.000 1.191 63 I CB 1.539 39.603 38.000 0.106 0.000 1.343 63 I HN 0.554 nan 8.210 nan 0.000 0.458 64 D N 6.363 126.912 120.400 0.248 0.000 2.456 64 D HA 0.203 4.843 4.640 -0.001 0.000 0.219 64 D C 1.071 177.436 176.300 0.108 0.000 1.126 64 D CA -0.255 53.910 54.000 0.274 0.000 0.890 64 D CB 0.818 41.923 40.800 0.509 0.000 1.025 64 D HN 0.397 nan 8.370 nan 0.000 0.511 65 R N 2.067 122.568 120.500 0.001 0.000 2.115 65 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 65 R C 1.750 178.045 176.300 -0.009 0.000 1.111 65 R CA 0.777 56.880 56.100 0.004 0.000 0.976 65 R CB 0.216 30.511 30.300 -0.009 0.000 0.870 65 R HN 0.496 nan 8.270 nan 0.000 0.445 66 E N 0.503 120.668 120.200 -0.058 0.000 2.150 66 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 66 E C 1.236 177.846 176.600 0.015 0.000 0.985 66 E CA 0.839 57.214 56.400 -0.042 0.000 0.814 66 E CB 0.325 29.969 29.700 -0.094 0.000 0.752 66 E HN 0.104 nan 8.360 nan 0.000 0.466 67 R N 0.363 120.904 120.500 0.068 0.000 2.362 67 R HA 0.054 4.393 4.340 -0.001 0.000 0.227 67 R C 0.379 176.764 176.300 0.141 0.000 0.905 67 R CA 0.137 56.303 56.100 0.110 0.000 1.067 67 R CB -0.454 29.949 30.300 0.171 0.000 1.078 67 R HN 0.125 nan 8.270 nan 0.000 0.516 68 N N 0.814 119.586 118.700 0.121 0.000 2.705 68 N HA -0.260 4.479 4.740 -0.001 0.000 0.255 68 N C -1.536 174.084 175.510 0.183 0.000 1.008 68 N CA 0.428 53.546 53.050 0.114 0.000 0.742 68 N CB -1.262 37.272 38.487 0.078 0.000 0.906 68 N HN 0.249 nan 8.380 nan 0.000 0.541 69 F N -0.126 119.829 119.950 0.010 0.000 2.569 69 F HA 0.747 5.274 4.527 -0.001 0.000 0.312 69 F C -0.632 175.131 175.800 -0.062 0.000 1.109 69 F CA -0.243 57.735 58.000 -0.035 0.000 0.919 69 F CB 1.531 40.503 39.000 -0.048 0.000 1.211 69 F HN 0.211 nan 8.300 nan 0.000 0.446 70 A N 5.599 127.931 122.820 -0.812 0.000 2.374 70 A HA 0.880 5.200 4.320 -0.001 0.000 0.317 70 A C -2.035 174.950 177.584 -0.999 0.000 1.094 70 A CA -0.643 50.994 52.037 -0.667 0.000 0.765 70 A CB 1.446 20.235 19.000 -0.352 0.000 1.268 70 A HN 0.809 nan 8.150 nan 0.000 0.438 71 I N 1.037 121.223 120.570 -0.640 0.000 2.692 71 I HA 0.599 4.769 4.170 -0.001 0.000 0.293 71 I C -0.021 175.918 176.117 -0.298 0.000 1.200 71 I CA 0.149 61.153 61.300 -0.494 0.000 1.036 71 I CB 2.222 39.955 38.000 -0.445 0.000 1.258 71 I HN 0.892 nan 8.210 nan 0.000 0.421 72 S N 5.500 121.070 115.700 -0.216 0.000 2.806 72 S HA 0.868 5.338 4.470 -0.001 0.000 0.315 72 S C -0.682 173.867 174.600 -0.086 0.000 1.127 72 S CA -0.366 57.734 58.200 -0.167 0.000 0.918 72 S CB 1.697 64.822 63.200 -0.125 0.000 1.240 72 S HN 0.823 nan 8.310 nan 0.000 0.552 76 A N 0.273 123.087 122.820 -0.009 0.000 1.898 76 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 76 A C 2.060 179.676 177.584 0.053 0.000 1.181 76 A CA 1.692 53.743 52.037 0.024 0.000 0.620 76 A CB -0.873 18.137 19.000 0.016 0.000 0.819 76 A HN 0.251 nan 8.150 nan 0.000 0.442 77 I N -0.154 120.420 120.570 0.006 0.000 2.226 77 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 77 I C 2.976 179.114 176.117 0.034 0.000 1.100 77 I CA 1.030 62.346 61.300 0.026 0.000 1.374 77 I CB -0.434 37.525 38.000 -0.068 0.000 1.057 77 I HN 0.341 nan 8.210 nan 0.000 0.413 78 A N 1.225 124.023 122.820 -0.037 0.000 1.883 78 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 78 A C 2.229 179.793 177.584 -0.033 0.000 1.186 78 A CA 1.610 53.607 52.037 -0.067 0.000 0.624 78 A CB -0.597 18.349 19.000 -0.090 0.000 0.822 78 A HN 0.319 nan 8.150 nan 0.000 0.444 79 I N -1.771 118.804 120.570 0.007 0.000 2.353 79 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 79 I C 2.298 178.440 176.117 0.041 0.000 1.119 79 I CA 0.964 62.272 61.300 0.012 0.000 1.417 79 I CB -1.586 36.426 38.000 0.021 0.000 1.078 79 I HN 0.555 nan 8.210 nan 0.000 0.421 80 Y N 2.021 122.311 120.300 -0.016 0.000 2.097 80 Y HA -0.240 4.310 4.550 -0.001 0.000 0.282 80 Y C 2.460 178.351 175.900 -0.014 0.000 1.152 80 Y CA 1.824 59.928 58.100 0.006 0.000 1.136 80 Y CB -0.521 37.987 38.460 0.080 0.000 0.975 80 Y HN 0.038 nan 8.280 nan 0.000 0.498 81 L N -0.469 120.686 121.223 -0.114 0.000 2.131 81 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 81 L C 2.713 179.459 176.870 -0.206 0.000 1.092 81 L CA 1.172 55.865 54.840 -0.246 0.000 0.759 81 L CB -1.163 40.761 42.059 -0.225 0.000 0.903 81 L HN 0.427 nan 8.230 nan 0.000 0.435 82 G N -0.418 108.299 108.800 -0.138 0.000 2.432 82 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 82 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 82 G C 1.445 176.278 174.900 -0.111 0.000 1.135 82 G CA 0.480 45.516 45.100 -0.107 0.000 0.767 82 G HN 0.423 nan 8.290 nan 0.000 0.550 83 E N -0.094 120.022 120.200 -0.140 0.000 2.051 83 E HA -0.050 4.300 4.350 -0.001 0.000 0.189 83 E C 2.564 179.060 176.600 -0.173 0.000 0.979 83 E CA 0.643 56.961 56.400 -0.136 0.000 0.803 83 E CB -0.079 29.546 29.700 -0.125 0.000 0.761 83 E HN 0.244 nan 8.360 nan 0.000 0.451 84 R N 1.255 121.577 120.500 -0.296 0.000 2.105 84 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 84 R C 1.776 178.007 176.300 -0.115 0.000 1.135 84 R CA 1.283 57.225 56.100 -0.263 0.000 0.967 84 R CB -0.185 29.850 30.300 -0.441 0.000 0.861 84 R HN 0.140 nan 8.270 nan 0.000 0.442 85 L N -0.356 120.804 121.223 -0.105 0.000 2.640 85 L HA 0.224 4.564 4.340 -0.001 0.000 0.230 85 L C -0.013 176.834 176.870 -0.037 0.000 1.123 85 L CA 0.035 54.848 54.840 -0.045 0.000 0.900 85 L CB 0.049 42.083 42.059 -0.041 0.000 1.146 85 L HN 0.216 nan 8.230 nan 0.000 0.484 86 D N 1.666 122.034 120.400 -0.054 0.000 2.716 86 D HA -0.206 4.434 4.640 -0.001 0.000 0.239 86 D C 0.242 176.524 176.300 -0.030 0.000 1.125 86 D CA 0.743 54.719 54.000 -0.040 0.000 0.681 86 D CB -0.898 39.886 40.800 -0.028 0.000 1.070 86 D HN 0.591 nan 8.370 nan 0.000 0.432 87 I N -2.268 118.278 120.570 -0.040 0.000 3.326 87 I HA 0.373 4.543 4.170 -0.001 0.000 0.336 87 I C -0.302 175.777 176.117 -0.062 0.000 1.543 87 I CA -0.722 60.553 61.300 -0.043 0.000 1.013 87 I CB 0.171 38.157 38.000 -0.023 0.000 1.468 87 I HN -0.074 nan 8.210 nan 0.000 0.515 88 L N 1.075 122.267 121.223 -0.051 0.000 2.319 88 L HA 0.730 5.070 4.340 -0.001 0.000 0.267 88 L C -2.081 174.770 176.870 -0.031 0.000 1.011 88 L CA -1.893 52.921 54.840 -0.044 0.000 0.818 88 L CB 1.664 43.698 42.059 -0.041 0.000 1.316 88 L HN 0.018 nan 8.230 nan 0.000 0.432 89 P HA 0.100 nan 4.420 nan 0.000 0.271 89 P C -0.265 177.028 177.300 -0.011 0.000 1.233 89 P CA -0.350 62.743 63.100 -0.011 0.000 0.789 89 P CB 0.641 32.339 31.700 -0.002 0.000 0.951 90 A N -0.080 122.737 122.820 -0.006 0.000 2.251 90 A HA 0.160 4.480 4.320 -0.001 0.000 0.209 90 A C 0.757 178.339 177.584 -0.004 0.000 1.187 90 A CA 0.633 52.666 52.037 -0.006 0.000 0.823 90 A CB -0.978 18.020 19.000 -0.003 0.000 0.846 90 A HN 0.636 nan 8.150 nan 0.000 0.486 91 T N -4.365 110.187 114.554 -0.002 0.000 2.918 91 T HA 0.458 4.808 4.350 -0.001 0.000 0.286 91 T C 0.993 175.691 174.700 -0.002 0.000 1.026 91 T CA -0.224 61.875 62.100 -0.001 0.000 1.031 91 T CB 1.610 70.480 68.868 0.002 0.000 1.046 91 T HN -0.062 nan 8.240 nan 0.000 0.479 92 V N 1.458 121.371 119.914 -0.001 0.000 2.392 92 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 92 V C 2.601 178.695 176.094 -0.001 0.000 1.059 92 V CA 1.959 64.258 62.300 -0.001 0.000 1.051 92 V CB -1.024 30.799 31.823 -0.000 0.000 0.658 92 V HN 0.911 nan 8.190 nan 0.000 0.455 93 E N 0.621 120.822 120.200 0.000 0.000 2.077 93 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 93 E C 2.323 178.923 176.600 0.000 0.000 0.989 93 E CA 1.398 57.798 56.400 0.001 0.000 0.800 93 E CB -0.725 28.977 29.700 0.003 0.000 0.746 93 E HN 0.594 nan 8.360 nan 0.000 0.452 94 G N 0.386 109.186 108.800 0.001 0.000 2.404 94 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.215 94 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.215 94 G C 1.565 176.462 174.900 -0.004 0.000 1.174 94 G CA 0.580 45.680 45.100 0.001 0.000 0.780 94 G HN 0.089 nan 8.290 nan 0.000 0.537 95 R N -0.353 120.143 120.500 -0.006 0.000 2.096 95 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 95 R C 2.850 179.146 176.300 -0.007 0.000 1.127 95 R CA 1.668 57.763 56.100 -0.009 0.000 0.968 95 R CB -0.362 29.932 30.300 -0.009 0.000 0.861 95 R HN 0.314 nan 8.270 nan 0.000 0.440 96 T N 1.220 115.771 114.554 -0.004 0.000 2.737 96 T HA -0.052 4.298 4.350 -0.001 0.000 0.265 96 T C 1.805 176.501 174.700 -0.007 0.000 1.038 96 T CA 0.858 62.956 62.100 -0.003 0.000 1.144 96 T CB -0.094 68.774 68.868 -0.001 0.000 0.866 96 T HN 0.126 nan 8.240 nan 0.000 0.434 97 L N 1.014 122.232 121.223 -0.008 0.000 2.079 97 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 97 L C 2.834 179.692 176.870 -0.020 0.000 1.081 97 L CA 0.984 55.816 54.840 -0.014 0.000 0.752 97 L CB -0.636 41.418 42.059 -0.008 0.000 0.896 97 L HN 0.262 nan 8.230 nan 0.000 0.433 98 S N -0.025 115.666 115.700 -0.015 0.000 2.356 98 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 98 S C 2.216 176.803 174.600 -0.022 0.000 1.032 98 S CA 1.248 59.437 58.200 -0.018 0.000 1.005 98 S CB -0.335 62.853 63.200 -0.019 0.000 0.867 98 S HN 0.524 nan 8.310 nan 0.000 0.449 99 A N 1.908 124.719 122.820 -0.016 0.000 1.883 99 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 99 A C 2.039 179.613 177.584 -0.017 0.000 1.186 99 A CA 1.932 53.961 52.037 -0.013 0.000 0.624 99 A CB -0.629 18.368 19.000 -0.004 0.000 0.822 99 A HN 0.473 nan 8.150 nan 0.000 0.444 100 K N -0.243 120.146 120.400 -0.019 0.000 2.020 100 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 100 K C 1.901 178.468 176.600 -0.055 0.000 1.050 100 K CA 1.959 58.232 56.287 -0.023 0.000 0.929 100 K CB -0.383 32.101 32.500 -0.026 0.000 0.714 100 K HN 0.528 nan 8.250 nan 0.000 0.443 101 I N 1.330 121.850 120.570 -0.084 0.000 2.163 101 I HA -0.280 3.889 4.170 -0.001 0.000 0.243 101 I C 2.402 178.488 176.117 -0.053 0.000 1.085 101 I CA 1.427 62.642 61.300 -0.142 0.000 1.347 101 I CB -0.456 37.491 38.000 -0.089 0.000 1.044 101 I HN 0.153 nan 8.210 nan 0.000 0.408 102 V N -1.187 118.710 119.914 -0.029 0.000 2.407 102 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 102 V C 2.066 178.132 176.094 -0.046 0.000 1.055 102 V CA 1.928 64.207 62.300 -0.035 0.000 1.049 102 V CB -1.011 30.782 31.823 -0.050 0.000 0.662 102 V HN 0.414 nan 8.190 nan 0.000 0.455 103 N N 0.838 119.520 118.700 -0.031 0.000 2.188 103 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 103 N C 1.575 177.073 175.510 -0.020 0.000 1.018 103 N CA 1.888 54.927 53.050 -0.017 0.000 0.858 103 N CB -0.328 38.166 38.487 0.012 0.000 0.989 103 N HN 0.585 nan 8.380 nan 0.000 0.426 104 D N 1.309 121.700 120.400 -0.013 0.000 2.084 104 D HA -0.092 4.548 4.640 -0.001 0.000 0.194 104 D C 1.931 178.125 176.300 -0.177 0.000 0.990 104 D CA 1.064 55.036 54.000 -0.046 0.000 0.826 104 D CB -0.411 40.368 40.800 -0.035 0.000 0.971 104 D HN 0.186 nan 8.370 nan 0.000 0.453 105 A N 1.049 123.877 122.820 0.013 0.000 1.892 105 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 105 A C 2.073 179.507 177.584 -0.250 0.000 1.188 105 A CA 2.142 54.107 52.037 -0.120 0.000 0.631 105 A CB -0.956 17.993 19.000 -0.085 0.000 0.822 105 A HN 0.199 nan 8.150 nan 0.000 0.447 106 N N 0.170 118.760 118.700 -0.183 0.000 2.094 106 N HA -0.172 4.567 4.740 -0.001 0.000 0.191 106 N C 1.187 176.599 175.510 -0.163 0.000 1.023 106 N CA 1.933 54.877 53.050 -0.177 0.000 0.857 106 N CB -0.316 38.106 38.487 -0.108 0.000 1.013 106 N HN 0.457 nan 8.380 nan 0.000 0.426 107 D N -0.774 119.525 120.400 -0.168 0.000 2.117 107 D HA -0.077 4.563 4.640 -0.001 0.000 0.198 107 D C 2.012 178.167 176.300 -0.241 0.000 0.982 107 D CA 0.630 54.551 54.000 -0.133 0.000 0.828 107 D CB -0.376 40.413 40.800 -0.019 0.000 0.967 107 D HN 0.088 nan 8.370 nan 0.000 0.464 108 V N 1.035 120.634 119.914 -0.525 0.000 2.407 108 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 108 V C 2.594 178.603 176.094 -0.142 0.000 1.055 108 V CA 1.053 63.061 62.300 -0.488 0.000 1.049 108 V CB -0.427 30.983 31.823 -0.687 0.000 0.662 108 V HN 0.198 nan 8.190 nan 0.000 0.455 109 L N -0.439 120.674 121.223 -0.183 0.000 2.046 109 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 109 L C 2.395 179.362 176.870 0.161 0.000 1.077 109 L CA 1.686 56.477 54.840 -0.082 0.000 0.747 109 L CB -0.740 41.029 42.059 -0.484 0.000 0.896 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 D N -0.061 120.386 120.400 0.078 0.000 2.117 110 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 110 D C 2.078 178.453 176.300 0.125 0.000 0.982 110 D CA 1.202 55.279 54.000 0.128 0.000 0.828 110 D CB 0.027 40.876 40.800 0.081 0.000 0.967 110 D HN 0.441 nan 8.370 nan 0.000 0.464 111 E N 0.418 120.698 120.200 0.134 0.000 2.106 111 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 111 E C 2.376 179.021 176.600 0.076 0.000 0.984 111 E CA 0.276 56.753 56.400 0.128 0.000 0.806 111 E CB -0.019 29.891 29.700 0.350 0.000 0.750 111 E HN 0.253 nan 8.360 nan 0.000 0.458 112 L N 0.553 121.920 121.223 0.240 0.000 2.191 112 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 112 L C 2.241 179.387 176.870 0.460 0.000 1.103 112 L CA 1.413 56.478 54.840 0.375 0.000 0.769 112 L CB -0.278 42.020 42.059 0.399 0.000 0.908 112 L HN 0.244 nan 8.230 nan 0.000 0.438 113 T N -4.231 110.494 114.554 0.284 0.000 3.174 113 T HA 0.306 4.655 4.350 -0.001 0.000 0.269 113 T C 0.712 175.392 174.700 -0.033 0.000 1.017 113 T CA -0.456 61.742 62.100 0.163 0.000 0.899 113 T CB -0.011 68.919 68.868 0.102 0.000 1.077 113 T HN 0.143 nan 8.240 nan 0.000 0.552 114 L N 1.738 122.876 121.223 -0.142 0.000 3.678 114 L HA -0.273 4.066 4.340 -0.001 0.000 0.425 114 L C 0.006 176.797 176.870 -0.132 0.000 1.240 114 L CA 0.388 55.058 54.840 -0.283 0.000 0.876 114 L CB -2.322 39.418 42.059 -0.533 0.000 1.766 114 L HN 0.570 nan 8.230 nan 0.000 0.917 115 N N -1.711 116.968 118.700 -0.035 0.000 2.708 115 N HA -0.239 4.501 4.740 -0.001 0.000 0.251 115 N C 1.100 176.612 175.510 0.003 0.000 1.123 115 N CA 1.437 54.491 53.050 0.007 0.000 0.739 115 N CB -1.261 37.223 38.487 -0.006 0.000 1.113 115 N HN 0.984 nan 8.380 nan 0.000 0.561 116 G N -1.121 107.670 108.800 -0.014 0.000 2.225 116 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.267 116 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.267 116 G C 0.677 175.547 174.900 -0.049 0.000 1.024 116 G CA 1.344 46.425 45.100 -0.031 0.000 0.784 116 G HN 0.900 nan 8.290 nan 0.000 0.507 117 G N -1.494 107.268 108.800 -0.063 0.000 2.940 117 G HA2 0.463 4.423 3.960 -0.001 0.000 0.164 117 G HA3 0.463 4.423 3.960 -0.001 0.000 0.164 117 G C 0.791 175.646 174.900 -0.075 0.000 1.326 117 G CA 0.553 45.617 45.100 -0.061 0.000 1.020 117 G HN 0.490 nan 8.290 nan 0.000 0.586 118 R N -0.446 120.012 120.500 -0.069 0.000 2.275 118 R HA 0.245 4.585 4.340 -0.001 0.000 0.199 118 R C 1.285 177.535 176.300 -0.083 0.000 0.989 118 R CA 0.447 56.507 56.100 -0.067 0.000 1.016 118 R CB -0.542 29.727 30.300 -0.052 0.000 0.918 118 R HN 0.660 nan 8.270 nan 0.000 0.473 122 T N -1.455 113.338 114.554 0.398 0.000 2.916 122 T HA 0.521 4.870 4.350 -0.001 0.000 0.292 122 T C -2.424 172.465 174.700 0.316 0.000 1.064 122 T CA -2.051 60.208 62.100 0.265 0.000 1.011 122 T CB 2.451 71.427 68.868 0.181 0.000 1.152 122 T HN 0.028 nan 8.240 nan 0.000 0.510 123 P HA -0.071 nan 4.420 nan 0.000 0.217 123 P C 1.057 178.524 177.300 0.278 0.000 1.148 123 P CA 1.135 64.371 63.100 0.227 0.000 0.828 123 P CB 0.115 31.901 31.700 0.143 0.000 0.783 124 E N -0.225 120.111 120.200 0.227 0.000 2.046 124 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 124 E C 1.877 178.625 176.600 0.248 0.000 0.982 124 E CA 1.210 57.727 56.400 0.196 0.000 0.800 124 E CB -0.566 29.218 29.700 0.139 0.000 0.756 124 E HN 0.239 nan 8.360 nan 0.000 0.449 125 K N 0.027 120.616 120.400 0.315 0.000 2.097 125 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 125 K C 1.957 178.913 176.600 0.594 0.000 1.049 125 K CA 1.167 57.690 56.287 0.393 0.000 0.933 125 K CB -0.255 32.462 32.500 0.363 0.000 0.717 125 K HN 0.305 nan 8.250 nan 0.000 0.442 126 W N 1.980 123.527 121.300 0.410 0.000 2.355 126 W HA -0.315 4.344 4.660 -0.001 0.000 0.309 126 W C 2.341 178.972 176.519 0.187 0.000 1.206 126 W CA 2.419 59.883 57.345 0.197 0.000 1.284 126 W CB -0.248 29.188 29.460 -0.040 0.000 1.145 126 W HN 0.229 nan 8.180 nan 0.000 0.502 127 Q N 0.802 120.674 119.800 0.119 0.000 2.170 127 Q HA -0.274 4.066 4.340 -0.001 0.000 0.203 127 Q C 1.818 177.791 176.000 -0.044 0.000 0.976 127 Q CA 2.063 57.857 55.803 -0.016 0.000 0.858 127 Q CB -1.144 27.644 28.738 0.084 0.000 0.907 127 Q HN 0.687 nan 8.270 nan 0.000 0.433 128 E N -1.384 118.852 120.200 0.061 0.000 2.110 128 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 128 E C 1.701 178.342 176.600 0.069 0.000 0.988 128 E CA 1.211 57.656 56.400 0.074 0.000 0.804 128 E CB -0.204 29.578 29.700 0.136 0.000 0.745 128 E HN 0.686 nan 8.360 nan 0.000 0.458 129 F N 0.437 120.329 119.950 -0.098 0.000 2.325 129 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 129 F C 1.813 177.423 175.800 -0.316 0.000 1.090 129 F CA 0.583 58.503 58.000 -0.134 0.000 1.392 129 F CB -0.160 38.825 39.000 -0.025 0.000 1.053 129 F HN -0.129 nan 8.300 nan 0.000 0.521 130 V N 2.626 122.166 119.914 -0.624 0.000 2.250 130 V HA -0.286 3.834 4.120 -0.001 0.000 0.250 130 V C -0.216 175.619 176.094 -0.433 0.000 1.060 130 V CA 2.649 64.569 62.300 -0.634 0.000 1.030 130 V CB -2.068 29.483 31.823 -0.454 0.000 0.643 130 V HN 0.235 nan 8.190 nan 0.000 0.445 131 P HA -0.179 nan 4.420 nan 0.000 0.220 131 P C 1.603 178.766 177.300 -0.228 0.000 1.148 131 P CA 1.515 64.491 63.100 -0.206 0.000 0.803 131 P CB -0.100 31.520 31.700 -0.133 0.000 0.782 132 R N -0.383 119.941 120.500 -0.292 0.000 2.073 132 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 132 R C 2.305 178.438 176.300 -0.278 0.000 1.120 132 R CA 0.797 56.738 56.100 -0.264 0.000 0.967 132 R CB -0.976 29.240 30.300 -0.140 0.000 0.862 132 R HN 0.016 nan 8.270 nan 0.000 0.436 133 L N 1.558 122.412 121.223 -0.614 0.000 2.012 133 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 133 L C 2.068 178.892 176.870 -0.076 0.000 1.073 133 L CA 1.867 56.507 54.840 -0.332 0.000 0.748 133 L CB -0.501 41.189 42.059 -0.615 0.000 0.891 133 L HN 0.280 nan 8.230 nan 0.000 0.431 134 Q N -0.701 118.995 119.800 -0.173 0.000 2.096 134 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 134 Q C 2.313 178.280 176.000 -0.056 0.000 0.982 134 Q CA 2.007 57.740 55.803 -0.116 0.000 0.850 134 Q CB -0.249 28.410 28.738 -0.131 0.000 0.901 134 Q HN 0.522 nan 8.270 nan 0.000 0.422 135 K N 0.184 120.538 120.400 -0.076 0.000 2.026 135 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 135 K C 1.679 178.301 176.600 0.037 0.000 1.048 135 K CA 1.347 57.588 56.287 -0.077 0.000 0.929 135 K CB -0.165 32.229 32.500 -0.177 0.000 0.713 135 K HN 0.257 nan 8.250 nan 0.000 0.439 136 W N 1.002 122.358 121.300 0.093 0.000 2.335 136 W HA -0.176 4.483 4.660 -0.001 0.000 0.311 136 W C 1.927 178.665 176.519 0.365 0.000 1.213 136 W CA 0.804 58.320 57.345 0.286 0.000 1.274 136 W CB -0.141 29.548 29.460 0.383 0.000 1.148 136 W HN 0.071 nan 8.180 nan 0.000 0.498 137 I N 0.047 120.806 120.570 0.316 0.000 2.208 137 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 137 I C 2.336 178.515 176.117 0.103 0.000 1.097 137 I CA 1.463 62.725 61.300 -0.063 0.000 1.363 137 I CB -0.587 37.173 38.000 -0.400 0.000 1.051 137 I HN -0.045 nan 8.210 nan 0.000 0.413 138 R N 0.336 120.893 120.500 0.095 0.000 2.148 138 R HA -0.060 4.280 4.340 -0.001 0.000 0.227 138 R C 2.271 178.653 176.300 0.136 0.000 1.103 138 R CA 1.091 57.237 56.100 0.077 0.000 0.983 138 R CB -0.247 30.065 30.300 0.019 0.000 0.874 138 R HN 0.386 nan 8.270 nan 0.000 0.451 139 I N -0.222 120.481 120.570 0.220 0.000 2.202 139 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 139 I C 1.619 177.849 176.117 0.189 0.000 1.091 139 I CA 1.300 62.712 61.300 0.186 0.000 1.368 139 I CB -0.162 37.968 38.000 0.215 0.000 1.058 139 I HN 0.026 nan 8.210 nan 0.000 0.410 140 F N 0.889 120.983 119.950 0.240 0.000 2.134 140 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 140 F C 2.592 178.471 175.800 0.133 0.000 1.097 140 F CA 1.539 59.675 58.000 0.227 0.000 1.264 140 F CB -0.789 38.426 39.000 0.358 0.000 1.001 140 F HN 0.012 nan 8.300 nan 0.000 0.479 141 A N -0.411 122.574 122.820 0.274 0.000 1.898 141 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 141 A C 1.852 179.500 177.584 0.106 0.000 1.181 141 A CA 2.045 54.170 52.037 0.147 0.000 0.620 141 A CB -1.050 17.996 19.000 0.077 0.000 0.819 141 A HN 0.391 nan 8.150 nan 0.000 0.442 142 D N -1.073 119.382 120.400 0.091 0.000 2.117 142 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 142 D C 1.941 178.270 176.300 0.048 0.000 0.987 142 D CA 1.968 56.001 54.000 0.054 0.000 0.829 142 D CB -0.134 40.689 40.800 0.037 0.000 0.961 142 D HN 0.345 nan 8.370 nan 0.000 0.460 143 T N -0.903 113.682 114.554 0.051 0.000 2.684 143 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 143 T C 1.907 176.640 174.700 0.055 0.000 1.036 143 T CA 1.495 63.617 62.100 0.037 0.000 1.148 143 T CB -1.020 67.856 68.868 0.012 0.000 0.863 143 T HN 0.341 nan 8.240 nan 0.000 0.436 144 G N 1.372 110.223 108.800 0.085 0.000 2.529 144 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 144 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 144 G C 1.848 176.783 174.900 0.057 0.000 1.177 144 G CA 1.201 46.353 45.100 0.085 0.000 0.773 144 G HN 0.608 nan 8.290 nan 0.000 0.573 145 A N 0.616 123.466 122.820 0.051 0.000 1.908 145 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 145 A C 2.434 180.034 177.584 0.026 0.000 1.181 145 A CA 1.690 53.747 52.037 0.033 0.000 0.627 145 A CB -0.407 18.611 19.000 0.030 0.000 0.818 145 A HN 0.389 nan 8.150 nan 0.000 0.445 146 R N -0.188 120.327 120.500 0.026 0.000 2.193 146 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 146 R C 0.333 176.646 176.300 0.022 0.000 1.110 146 R CA 1.102 57.214 56.100 0.020 0.000 0.988 146 R CB -0.199 30.111 30.300 0.018 0.000 0.871 146 R HN 0.497 nan 8.270 nan 0.000 0.458 147 N N -0.213 118.504 118.700 0.029 0.000 2.273 147 N HA 0.066 4.805 4.740 -0.001 0.000 0.231 147 N C 0.395 175.920 175.510 0.025 0.000 1.134 147 N CA 0.627 53.696 53.050 0.031 0.000 0.856 147 N CB 1.609 40.122 38.487 0.044 0.000 1.068 147 N HN 0.332 nan 8.380 nan 0.000 0.510 148 G N 1.100 109.911 108.800 0.017 0.000 2.143 148 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.249 148 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.249 148 G C -0.023 174.875 174.900 -0.003 0.000 0.981 148 G CA -0.198 44.906 45.100 0.006 0.000 0.665 148 G HN 0.326 nan 8.290 nan 0.000 0.528 149 L N 2.123 123.350 121.223 0.007 0.000 2.453 149 L HA 0.651 4.991 4.340 -0.001 0.000 0.272 149 L C 0.768 177.638 176.870 -0.001 0.000 1.182 149 L CA 0.623 55.462 54.840 -0.002 0.000 0.858 149 L CB 1.114 43.191 42.059 0.031 0.000 1.120 149 L HN 0.801 nan 8.230 nan 0.000 0.474 150 S N 3.380 119.069 115.700 -0.018 0.000 2.671 150 S HA 0.774 5.243 4.470 -0.001 0.000 0.299 150 S C 0.900 175.507 174.600 0.011 0.000 1.116 150 S CA -0.283 57.918 58.200 0.001 0.000 0.912 150 S CB 1.291 64.487 63.200 -0.006 0.000 1.130 150 S HN 0.898 nan 8.310 nan 0.000 0.501 151 A N 1.004 123.856 122.820 0.053 0.000 1.948 151 A HA 0.150 4.469 4.320 -0.001 0.000 0.220 151 A C 2.147 179.753 177.584 0.037 0.000 1.177 151 A CA 2.126 54.222 52.037 0.099 0.000 0.636 151 A CB -1.483 17.642 19.000 0.208 0.000 0.815 151 A HN 1.479 nan 8.150 nan 0.000 0.449 152 A N -1.480 121.348 122.820 0.014 0.000 2.095 152 A HA 0.471 4.791 4.320 -0.001 0.000 0.212 152 A C 1.051 178.594 177.584 -0.068 0.000 1.162 152 A CA 1.229 53.259 52.037 -0.012 0.000 0.753 152 A CB -0.202 18.804 19.000 0.010 0.000 0.840 152 A HN 1.312 nan 8.150 nan 0.000 0.468 153 S N -3.042 112.595 115.700 -0.105 0.000 2.587 153 S HA 0.616 5.086 4.470 -0.001 0.000 0.269 153 S C -0.169 174.272 174.600 -0.264 0.000 1.154 153 S CA 0.315 58.397 58.200 -0.197 0.000 0.824 153 S CB 0.749 63.863 63.200 -0.143 0.000 1.118 153 S HN 2.146 nan 8.310 nan 0.000 0.462 154 G N 0.217 108.728 108.800 -0.481 0.000 2.707 154 G HA2 0.248 4.207 3.960 -0.001 0.000 0.686 154 G HA3 0.248 4.207 3.960 -0.001 0.000 0.686 154 G C -1.199 173.236 174.900 -0.776 0.000 1.315 154 G CA -0.421 44.364 45.100 -0.526 0.000 0.832 154 G HN 1.117 nan 8.290 nan 0.000 0.573 158 G N 1.379 110.246 108.800 0.111 0.000 2.198 158 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 158 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 158 G C 0.377 175.347 174.900 0.117 0.000 1.025 158 G CA 0.831 45.987 45.100 0.094 0.000 0.769 158 G HN 0.485 nan 8.290 nan 0.000 0.507 159 T N -3.725 110.931 114.554 0.170 0.000 2.874 159 T HA 0.599 4.948 4.350 -0.001 0.000 0.281 159 T C 1.001 175.840 174.700 0.232 0.000 0.994 159 T CA 0.408 62.594 62.100 0.144 0.000 1.015 159 T CB 1.853 70.767 68.868 0.078 0.000 1.028 159 T HN 0.143 nan 8.240 nan 0.000 0.523 160 E N 0.600 120.888 120.200 0.147 0.000 2.110 160 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 160 E C 0.552 177.282 176.600 0.217 0.000 0.988 160 E CA 1.212 57.711 56.400 0.166 0.000 0.804 160 E CB -0.196 29.556 29.700 0.086 0.000 0.745 160 E HN 0.661 nan 8.360 nan 0.000 0.458 161 K N -1.027 119.379 120.400 0.009 0.000 2.400 161 K HA 0.492 4.811 4.320 -0.001 0.000 0.246 161 K C -0.186 175.939 176.600 -0.791 0.000 0.995 161 K CA -0.861 55.255 56.287 -0.284 0.000 0.840 161 K CB 2.014 34.437 32.500 -0.129 0.000 1.293 161 K HN 0.016 nan 8.250 nan 0.000 0.445 162 I N 1.967 121.832 120.570 -1.175 0.000 2.906 162 I HA -0.115 4.054 4.170 -0.001 0.000 0.302 162 I C 0.834 176.654 176.117 -0.495 0.000 1.220 162 I CA 0.705 61.443 61.300 -0.936 0.000 1.441 162 I CB 0.024 37.605 38.000 -0.699 0.000 1.336 162 I HN 0.719 nan 8.210 nan 0.000 0.565 163 G N 4.137 112.721 108.800 -0.361 0.000 3.013 163 G HA2 0.444 4.404 3.960 -0.001 0.000 0.278 163 G HA3 0.444 4.404 3.960 -0.001 0.000 0.278 163 G C 0.680 175.462 174.900 -0.197 0.000 1.353 163 G CA -0.573 44.396 45.100 -0.218 0.000 1.043 163 G HN 0.371 nan 8.290 nan 0.000 0.523 164 V N 0.933 120.767 119.914 -0.133 0.000 2.324 164 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 164 V C 3.316 179.362 176.094 -0.080 0.000 1.060 164 V CA 2.937 65.169 62.300 -0.113 0.000 1.042 164 V CB -1.041 30.731 31.823 -0.085 0.000 0.650 164 V HN 0.835 nan 8.190 nan 0.000 0.450 165 A N -0.242 122.551 122.820 -0.044 0.000 1.908 165 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 165 A C 2.031 179.643 177.584 0.047 0.000 1.181 165 A CA 2.084 54.129 52.037 0.014 0.000 0.627 165 A CB -0.577 18.441 19.000 0.031 0.000 0.818 165 A HN 0.619 nan 8.150 nan 0.000 0.445 166 D N -0.019 120.384 120.400 0.003 0.000 2.097 166 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 166 D C 1.941 178.232 176.300 -0.014 0.000 0.984 166 D CA 1.459 55.475 54.000 0.026 0.000 0.826 166 D CB -0.330 40.454 40.800 -0.026 0.000 0.973 166 D HN 0.532 nan 8.370 nan 0.000 0.460 167 I N 0.927 121.436 120.570 -0.102 0.000 2.163 167 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 167 I C 2.619 178.694 176.117 -0.070 0.000 1.085 167 I CA 0.732 61.965 61.300 -0.111 0.000 1.347 167 I CB -0.262 37.635 38.000 -0.171 0.000 1.044 167 I HN -0.138 nan 8.210 nan 0.000 0.408 168 V N 0.333 120.211 119.914 -0.061 0.000 2.307 168 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 168 V C 2.521 178.577 176.094 -0.063 0.000 1.045 168 V CA 2.434 64.691 62.300 -0.072 0.000 1.024 168 V CB -0.794 30.997 31.823 -0.053 0.000 0.651 168 V HN 0.469 nan 8.190 nan 0.000 0.449 169 T N 0.549 115.131 114.554 0.047 0.000 2.652 169 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 169 T C 2.052 176.767 174.700 0.026 0.000 1.039 169 T CA 1.853 64.001 62.100 0.079 0.000 1.153 169 T CB -0.500 68.563 68.868 0.325 0.000 0.863 169 T HN 0.566 nan 8.240 nan 0.000 0.428 170 A N 1.433 124.292 122.820 0.064 0.000 1.877 170 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 170 A C 2.275 179.878 177.584 0.033 0.000 1.186 170 A CA 1.170 53.250 52.037 0.072 0.000 0.620 170 A CB -0.638 18.390 19.000 0.048 0.000 0.822 170 A HN 0.412 nan 8.150 nan 0.000 0.443 171 I N -0.509 120.047 120.570 -0.023 0.000 2.252 171 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 171 I C 2.459 178.534 176.117 -0.071 0.000 1.102 171 I CA 1.175 62.458 61.300 -0.028 0.000 1.385 171 I CB -1.361 36.608 38.000 -0.052 0.000 1.064 171 I HN 0.396 nan 8.210 nan 0.000 0.414 172 L N 0.752 121.842 121.223 -0.221 0.000 1.971 172 L HA -0.199 4.141 4.340 -0.001 0.000 0.215 172 L C 2.369 179.039 176.870 -0.333 0.000 1.072 172 L CA 2.211 56.799 54.840 -0.421 0.000 0.758 172 L CB -0.919 40.633 42.059 -0.845 0.000 0.889 172 L HN 0.209 nan 8.230 nan 0.000 0.433 173 W N -0.548 120.712 121.300 -0.066 0.000 2.443 173 W HA -0.090 4.570 4.660 0.000 0.000 0.296 173 W C 2.732 179.273 176.519 0.035 0.000 1.202 173 W CA 1.256 58.578 57.345 -0.039 0.000 1.312 173 W CB -0.830 28.582 29.460 -0.081 0.000 1.120 173 W HN 0.337 nan 8.180 nan 0.000 0.536 174 T N -3.013 111.684 114.554 0.238 0.000 2.821 174 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 174 T C 1.543 176.359 174.700 0.193 0.000 1.046 174 T CA 1.870 64.083 62.100 0.189 0.000 1.139 174 T CB -1.005 67.941 68.868 0.131 0.000 0.871 174 T HN -0.042 nan 8.240 nan 0.000 0.454 175 T N 1.419 116.080 114.554 0.178 0.000 2.708 175 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 175 T C 2.041 176.871 174.700 0.216 0.000 1.037 175 T CA 1.225 63.455 62.100 0.216 0.000 1.146 175 T CB -0.687 68.336 68.868 0.258 0.000 0.865 175 T HN 0.247 nan 8.240 nan 0.000 0.435 176 V N 1.254 121.269 119.914 0.169 0.000 2.379 176 V HA 0.011 4.130 4.120 -0.001 0.000 0.245 176 V C 2.674 178.892 176.094 0.207 0.000 1.044 176 V CA 1.682 63.996 62.300 0.023 0.000 1.036 176 V CB -0.973 30.820 31.823 -0.051 0.000 0.664 176 V HN 0.497 nan 8.190 nan 0.000 0.453 177 A N -0.246 122.712 122.820 0.230 0.000 1.883 177 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 177 A C 1.895 179.589 177.584 0.183 0.000 1.186 177 A CA 2.223 54.394 52.037 0.223 0.000 0.624 177 A CB -0.803 18.338 19.000 0.235 0.000 0.822 177 A HN 0.612 nan 8.150 nan 0.000 0.444 178 D N -1.152 119.361 120.400 0.188 0.000 2.310 178 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 178 D C 1.938 178.317 176.300 0.131 0.000 0.965 178 D CA 0.841 54.956 54.000 0.192 0.000 0.879 178 D CB -0.109 40.881 40.800 0.316 0.000 0.921 178 D HN 0.493 nan 8.370 nan 0.000 0.510 179 R N -1.258 119.256 120.500 0.024 0.000 2.307 179 R HA 0.195 4.535 4.340 -0.001 0.000 0.200 179 R C -0.203 175.673 176.300 -0.707 0.000 0.893 179 R CA 0.063 55.978 56.100 -0.307 0.000 1.042 179 R CB 0.785 30.831 30.300 -0.424 0.000 1.059 179 R HN -0.022 nan 8.270 nan 0.000 0.530 180 F N -0.028 119.897 119.950 -0.042 0.000 2.771 180 F HA 0.342 4.869 4.527 -0.001 0.000 0.365 180 F C -1.962 173.818 175.800 -0.033 0.000 1.169 180 F CA -2.514 55.438 58.000 -0.080 0.000 1.093 180 F CB 1.984 40.890 39.000 -0.156 0.000 1.363 180 F HN -0.256 nan 8.300 nan 0.000 0.496 181 P HA -0.265 nan 4.420 nan 0.000 0.217 181 P C 1.631 178.985 177.300 0.091 0.000 1.151 181 P CA 2.021 65.164 63.100 0.071 0.000 0.849 181 P CB 0.298 32.016 31.700 0.030 0.000 0.787 182 A N -0.842 122.034 122.820 0.093 0.000 1.908 182 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 182 A C 2.218 179.911 177.584 0.182 0.000 1.181 182 A CA 1.546 53.658 52.037 0.125 0.000 0.627 182 A CB -1.538 17.531 19.000 0.115 0.000 0.818 182 A HN 0.140 nan 8.150 nan 0.000 0.445 183 I N -0.776 119.919 120.570 0.208 0.000 2.286 183 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 183 I C 2.499 178.722 176.117 0.176 0.000 1.104 183 I CA 1.601 63.041 61.300 0.234 0.000 1.397 183 I CB -0.343 37.809 38.000 0.252 0.000 1.072 183 I HN 0.394 nan 8.210 nan 0.000 0.417 184 K N 1.459 121.960 120.400 0.168 0.000 2.059 184 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 184 K C 2.075 178.728 176.600 0.089 0.000 1.050 184 K CA 2.029 58.403 56.287 0.145 0.000 0.927 184 K CB -0.451 32.130 32.500 0.136 0.000 0.714 184 K HN 0.390 nan 8.250 nan 0.000 0.447 185 G N 1.032 109.873 108.800 0.069 0.000 2.408 185 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 185 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 185 G C 1.516 176.418 174.900 0.004 0.000 1.150 185 G CA 0.827 45.941 45.100 0.023 0.000 0.776 185 G HN 0.294 nan 8.290 nan 0.000 0.542 186 I N 0.517 121.105 120.570 0.030 0.000 2.179 186 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 186 I C 2.647 178.728 176.117 -0.061 0.000 1.088 186 I CA 0.842 62.137 61.300 -0.008 0.000 1.357 186 I CB -0.191 37.821 38.000 0.020 0.000 1.051 186 I HN 0.156 nan 8.210 nan 0.000 0.409 187 I N 0.590 121.129 120.570 -0.052 0.000 2.142 187 I HA -0.292 3.878 4.170 -0.001 0.000 0.240 187 I C 2.463 178.535 176.117 -0.076 0.000 1.078 187 I CA 1.626 62.857 61.300 -0.115 0.000 1.343 187 I CB -0.510 37.456 38.000 -0.057 0.000 1.046 187 I HN 0.213 nan 8.210 nan 0.000 0.405 188 E N 0.712 120.875 120.200 -0.060 0.000 2.118 188 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 188 E C 1.609 178.105 176.600 -0.173 0.000 0.992 188 E CA 1.513 57.799 56.400 -0.191 0.000 0.804 188 E CB -0.088 29.463 29.700 -0.249 0.000 0.741 188 E HN 0.490 nan 8.360 nan 0.000 0.458 189 D N -0.728 119.602 120.400 -0.117 0.000 2.213 189 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 189 D C 1.745 177.991 176.300 -0.091 0.000 0.961 189 D CA 0.968 54.908 54.000 -0.101 0.000 0.853 189 D CB -0.062 40.694 40.800 -0.074 0.000 0.967 189 D HN 0.077 nan 8.370 nan 0.000 0.496 190 T N -0.989 113.508 114.554 -0.096 0.000 2.939 190 T HA 0.031 4.381 4.350 -0.001 0.000 0.254 190 T C 0.996 175.647 174.700 -0.083 0.000 1.041 190 T CA 0.483 62.527 62.100 -0.094 0.000 1.142 190 T CB 0.267 69.065 68.868 -0.118 0.000 0.874 190 T HN -0.059 nan 8.240 nan 0.000 0.452 191 S N 0.965 116.613 115.700 -0.087 0.000 2.381 191 S HA 0.361 4.831 4.470 -0.001 0.000 0.193 191 S C -2.425 172.181 174.600 0.011 0.000 1.287 191 S CA -1.286 56.885 58.200 -0.048 0.000 1.199 191 S CB 1.019 64.178 63.200 -0.068 0.000 1.214 191 S HN -0.101 nan 8.310 nan 0.000 0.444 192 P HA -0.112 nan 4.420 nan 0.000 0.217 192 P C 1.167 178.604 177.300 0.228 0.000 1.148 192 P CA 1.005 64.162 63.100 0.095 0.000 0.834 192 P CB 0.113 31.817 31.700 0.007 0.000 0.783 193 I N -1.547 119.096 120.570 0.122 0.000 2.252 193 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 193 I C 2.189 178.371 176.117 0.109 0.000 1.102 193 I CA 1.276 62.641 61.300 0.109 0.000 1.385 193 I CB -0.594 37.446 38.000 0.066 0.000 1.064 193 I HN -0.109 nan 8.210 nan 0.000 0.414 194 I N -1.075 119.545 120.570 0.083 0.000 2.406 194 I HA -0.250 3.920 4.170 -0.001 0.000 0.249 194 I C 2.279 178.439 176.117 0.072 0.000 1.122 194 I CA 1.026 62.354 61.300 0.047 0.000 1.431 194 I CB -1.126 36.818 38.000 -0.093 0.000 1.087 194 I HN 0.464 nan 8.210 nan 0.000 0.424 195 W N 2.298 123.555 121.300 -0.073 0.000 2.315 195 W HA -0.224 4.436 4.660 -0.001 0.000 0.323 195 W C 2.501 179.028 176.519 0.012 0.000 1.233 195 W CA 2.573 59.900 57.345 -0.030 0.000 1.267 195 W CB -0.884 28.554 29.460 -0.038 0.000 1.160 195 W HN 0.128 nan 8.180 nan 0.000 0.474 196 G N 1.459 110.292 108.800 0.054 0.000 2.446 196 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 196 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 196 G C 1.495 176.259 174.900 -0.226 0.000 1.168 196 G CA 1.147 46.084 45.100 -0.273 0.000 0.771 196 G HN 0.398 nan 8.290 nan 0.000 0.551 197 L N 1.150 122.334 121.223 -0.065 0.000 2.012 197 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 197 L C 2.671 179.533 176.870 -0.013 0.000 1.073 197 L CA 2.689 57.523 54.840 -0.010 0.000 0.748 197 L CB -1.024 41.076 42.059 0.068 0.000 0.891 197 L HN 0.249 nan 8.230 nan 0.000 0.431 198 S N 0.048 115.732 115.700 -0.027 0.000 2.368 198 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 198 S C 1.871 176.417 174.600 -0.089 0.000 1.030 198 S CA 0.897 59.096 58.200 -0.001 0.000 0.999 198 S CB -0.160 63.082 63.200 0.069 0.000 0.844 198 S HN 0.441 nan 8.310 nan 0.000 0.459 199 R N 1.113 121.451 120.500 -0.270 0.000 2.115 199 R HA 0.157 4.497 4.340 -0.001 0.000 0.226 199 R C 2.343 178.529 176.300 -0.190 0.000 1.100 199 R CA 0.839 56.751 56.100 -0.313 0.000 0.980 199 R CB -0.449 29.437 30.300 -0.690 0.000 0.875 199 R HN 0.364 nan 8.270 nan 0.000 0.445 200 R N -0.017 120.384 120.500 -0.166 0.000 2.075 200 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 200 R C 2.345 178.656 176.300 0.018 0.000 1.126 200 R CA 1.140 57.203 56.100 -0.061 0.000 0.963 200 R CB -0.493 29.781 30.300 -0.043 0.000 0.858 200 R HN -0.045 nan 8.270 nan 0.000 0.435 201 V N 0.825 120.763 119.914 0.040 0.000 2.295 201 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 201 V C 2.283 178.404 176.094 0.045 0.000 1.049 201 V CA 1.989 64.328 62.300 0.065 0.000 1.024 201 V CB -0.458 31.400 31.823 0.058 0.000 0.648 201 V HN 0.355 nan 8.190 nan 0.000 0.447 202 V N -1.172 118.757 119.914 0.026 0.000 3.141 202 V HA 0.093 4.212 4.120 -0.001 0.000 0.265 202 V C 2.242 178.360 176.094 0.041 0.000 1.126 202 V CA 1.472 63.796 62.300 0.040 0.000 1.141 202 V CB -0.902 30.949 31.823 0.047 0.000 0.743 202 V HN 0.360 nan 8.190 nan 0.000 0.492 203 A N 1.389 124.223 122.820 0.023 0.000 2.066 203 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 203 A C 1.620 179.229 177.584 0.042 0.000 1.157 203 A CA 1.142 53.194 52.037 0.025 0.000 0.670 203 A CB -1.098 17.904 19.000 0.004 0.000 0.804 203 A HN 0.826 nan 8.150 nan 0.000 0.453 204 T N -2.603 111.987 114.554 0.059 0.000 2.937 204 T HA 0.407 4.757 4.350 -0.001 0.000 0.316 204 T C 1.294 176.031 174.700 0.063 0.000 1.079 204 T CA 0.016 62.158 62.100 0.071 0.000 1.131 204 T CB 1.169 70.100 68.868 0.104 0.000 1.000 204 T HN 0.612 nan 8.240 nan 0.000 0.549 205 A N 3.927 126.777 122.820 0.050 0.000 1.873 205 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 205 A C 0.073 177.686 177.584 0.049 0.000 1.193 205 A CA 1.530 53.592 52.037 0.041 0.000 0.629 205 A CB -2.076 16.941 19.000 0.027 0.000 0.826 205 A HN 0.766 nan 8.150 nan 0.000 0.447 206 P HA -0.088 nan 4.420 nan 0.000 0.218 206 P C 1.293 178.648 177.300 0.092 0.000 1.149 206 P CA 0.886 64.025 63.100 0.066 0.000 0.817 206 P CB -0.107 31.626 31.700 0.054 0.000 0.785 207 L N -1.699 119.582 121.223 0.097 0.000 2.307 207 L HA 0.088 4.428 4.340 -0.001 0.000 0.211 207 L C 2.421 179.345 176.870 0.089 0.000 1.099 207 L CA 0.825 55.723 54.840 0.097 0.000 0.816 207 L CB -0.939 41.174 42.059 0.090 0.000 0.952 207 L HN -0.082 nan 8.230 nan 0.000 0.455 208 A N 0.572 123.439 122.820 0.077 0.000 1.898 208 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 208 A C 2.543 180.172 177.584 0.076 0.000 1.181 208 A CA 1.694 53.775 52.037 0.073 0.000 0.620 208 A CB -0.544 18.489 19.000 0.055 0.000 0.819 208 A HN 0.357 nan 8.150 nan 0.000 0.442 209 A N -0.590 122.270 122.820 0.066 0.000 1.898 209 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 209 A C 2.127 179.753 177.584 0.070 0.000 1.181 209 A CA 1.648 53.720 52.037 0.057 0.000 0.620 209 A CB -0.610 18.416 19.000 0.042 0.000 0.819 209 A HN 0.621 nan 8.150 nan 0.000 0.442 210 L N 0.599 121.879 121.223 0.094 0.000 2.046 210 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 210 L C 2.083 179.017 176.870 0.108 0.000 1.077 210 L CA 2.582 57.491 54.840 0.115 0.000 0.747 210 L CB -0.749 41.401 42.059 0.152 0.000 0.896 210 L HN 0.533 nan 8.230 nan 0.000 0.432 211 N N -1.253 117.522 118.700 0.124 0.000 2.084 211 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 211 N C 1.841 177.491 175.510 0.233 0.000 1.030 211 N CA 1.802 54.953 53.050 0.169 0.000 0.849 211 N CB -0.207 38.397 38.487 0.196 0.000 1.012 211 N HN 0.373 nan 8.380 nan 0.000 0.423 212 S N -0.341 115.467 115.700 0.180 0.000 2.368 212 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 212 S C 2.274 176.944 174.600 0.116 0.000 1.030 212 S CA 1.787 60.088 58.200 0.169 0.000 0.999 212 S CB -0.571 62.682 63.200 0.087 0.000 0.844 212 S HN 0.731 nan 8.310 nan 0.000 0.459 213 K N 1.281 121.708 120.400 0.046 0.000 2.147 213 K HA 0.035 4.355 4.320 -0.001 0.000 0.205 213 K C 2.228 178.748 176.600 -0.134 0.000 1.049 213 K CA 1.794 58.062 56.287 -0.033 0.000 0.936 213 K CB -1.184 31.292 32.500 -0.041 0.000 0.722 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 S N -0.236 115.393 115.700 -0.119 0.000 2.371 214 S HA 0.057 4.526 4.470 -0.001 0.000 0.224 214 S C 1.849 176.287 174.600 -0.269 0.000 1.029 214 S CA 0.962 58.966 58.200 -0.326 0.000 0.978 214 S CB -0.362 62.812 63.200 -0.044 0.000 0.833 214 S HN 0.517 nan 8.310 nan 0.000 0.466 215 F N 2.187 122.115 119.950 -0.036 0.000 2.171 215 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 215 F C 2.854 178.633 175.800 -0.035 0.000 1.090 215 F CA 1.340 59.344 58.000 0.006 0.000 1.293 215 F CB -0.707 38.305 39.000 0.021 0.000 1.013 215 F HN 0.233 nan 8.300 nan 0.000 0.486 216 E N -0.022 120.235 120.200 0.094 0.000 2.107 216 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 216 E C 2.183 178.756 176.600 -0.044 0.000 0.982 216 E CA 1.297 57.712 56.400 0.025 0.000 0.809 216 E CB -0.372 29.329 29.700 0.002 0.000 0.756 216 E HN 0.451 nan 8.360 nan 0.000 0.459 217 E N -1.453 118.631 120.200 -0.193 0.000 2.190 217 E HA 0.005 4.355 4.350 -0.001 0.000 0.191 217 E C 1.289 177.845 176.600 -0.073 0.000 0.978 217 E CA 0.998 57.254 56.400 -0.240 0.000 0.839 217 E CB -0.357 29.055 29.700 -0.480 0.000 0.787 217 E HN 0.855 nan 8.360 nan 0.000 0.473 218 Y N -0.772 119.558 120.300 0.051 0.000 2.481 218 Y HA 0.539 5.089 4.550 -0.001 0.000 0.247 218 Y C 1.677 177.604 175.900 0.045 0.000 1.151 218 Y CA -0.428 57.695 58.100 0.038 0.000 1.238 218 Y CB 0.229 38.699 38.460 0.016 0.000 1.179 218 Y HN 0.351 nan 8.280 nan 0.000 0.524 219 G N 1.587 110.501 108.800 0.190 0.000 2.574 219 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.286 219 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.286 219 G C 0.881 175.923 174.900 0.236 0.000 1.212 219 G CA 0.615 45.831 45.100 0.193 0.000 0.979 219 G HN 0.341 nan 8.290 nan 0.000 0.557 220 N N 1.966 120.782 118.700 0.192 0.000 2.322 220 N HA 0.429 5.168 4.740 -0.001 0.000 0.194 220 N C 1.180 176.745 175.510 0.091 0.000 1.126 220 N CA 1.182 54.342 53.050 0.183 0.000 0.845 220 N CB -0.460 38.100 38.487 0.122 0.000 0.976 220 N HN 1.043 nan 8.380 nan 0.000 0.475 221 A N 0.150 123.031 122.820 0.101 0.000 2.531 221 A HA 0.041 4.361 4.320 -0.001 0.000 0.236 221 A C 0.569 178.245 177.584 0.154 0.000 1.062 221 A CA 0.054 52.150 52.037 0.097 0.000 0.760 221 A CB 0.176 19.211 19.000 0.059 0.000 0.995 221 A HN 0.434 nan 8.150 nan 0.000 0.501 222 Y N 1.440 121.772 120.300 0.053 0.000 2.624 222 Y HA 0.080 4.630 4.550 -0.000 0.000 0.260 222 Y C 2.207 178.138 175.900 0.051 0.000 1.090 222 Y CA 1.409 59.592 58.100 0.138 0.000 1.347 222 Y CB -0.130 38.540 38.460 0.350 0.000 1.349 222 Y HN 0.782 nan 8.280 nan 0.000 0.502 223 C N -0.780 118.364 119.300 -0.260 0.000 3.097 223 C HA 0.641 5.101 4.460 -0.001 0.000 0.335 223 C C 2.146 176.912 174.990 -0.373 0.000 1.283 223 C CA 0.269 58.906 59.018 -0.635 0.000 1.778 223 C CB -0.205 26.781 27.740 -1.257 0.000 2.365 223 C HN 0.560 nan 8.230 nan 0.000 0.627 224 G N 1.142 109.814 108.800 -0.213 0.000 2.670 224 G HA2 0.459 4.419 3.960 -0.001 0.000 0.219 224 G HA3 0.459 4.419 3.960 -0.001 0.000 0.219 224 G C 1.042 175.854 174.900 -0.147 0.000 1.342 224 G CA 1.066 46.094 45.100 -0.120 0.000 0.902 224 G HN 1.582 nan 8.290 nan 0.000 0.553 225 G N -0.397 108.324 108.800 -0.131 0.000 2.645 225 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 225 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 225 G C 0.761 175.620 174.900 -0.068 0.000 1.322 225 G CA 0.472 45.498 45.100 -0.123 0.000 0.898 225 G HN 0.357 nan 8.290 nan 0.000 0.573 226 E N -0.846 119.317 120.200 -0.062 0.000 2.153 226 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 226 E C 2.586 179.184 176.600 -0.003 0.000 0.988 226 E CA 1.274 57.657 56.400 -0.028 0.000 0.811 226 E CB -0.124 29.556 29.700 -0.033 0.000 0.746 226 E HN 0.513 nan 8.360 nan 0.000 0.466 227 I N 1.736 122.292 120.570 -0.022 0.000 2.286 227 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 227 I C 2.263 178.435 176.117 0.092 0.000 1.115 227 I CA 1.503 62.813 61.300 0.017 0.000 1.392 227 I CB -0.268 37.711 38.000 -0.036 0.000 1.065 227 I HN 0.069 nan 8.210 nan 0.000 0.418 228 E N 0.483 120.721 120.200 0.064 0.000 2.085 228 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 228 E C 2.193 178.891 176.600 0.163 0.000 0.994 228 E CA 1.483 57.976 56.400 0.154 0.000 0.801 228 E CB -0.099 29.686 29.700 0.141 0.000 0.743 228 E HN 0.495 nan 8.360 nan 0.000 0.453 229 K N 0.201 120.658 120.400 0.096 0.000 2.063 229 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 229 K C 2.508 179.160 176.600 0.088 0.000 1.048 229 K CA 1.637 57.971 56.287 0.078 0.000 0.928 229 K CB -0.262 32.264 32.500 0.043 0.000 0.713 229 K HN 0.161 nan 8.250 nan 0.000 0.442 230 S N 1.116 116.883 115.700 0.111 0.000 2.387 230 S HA -0.104 4.366 4.470 -0.001 0.000 0.226 230 S C 2.037 176.715 174.600 0.130 0.000 1.026 230 S CA 0.598 58.885 58.200 0.145 0.000 0.972 230 S CB -0.224 63.085 63.200 0.181 0.000 0.814 230 S HN 0.193 nan 8.310 nan 0.000 0.477 231 L N 2.152 123.449 121.223 0.124 0.000 2.046 231 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 231 L C 2.734 179.488 176.870 -0.194 0.000 1.077 231 L CA 1.624 56.310 54.840 -0.257 0.000 0.747 231 L CB -0.805 41.073 42.059 -0.300 0.000 0.896 231 L HN 0.224 nan 8.230 nan 0.000 0.432 232 R N -0.081 120.506 120.500 0.145 0.000 2.105 232 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 232 R C 2.204 178.504 176.300 -0.001 0.000 1.135 232 R CA 1.594 57.801 56.100 0.179 0.000 0.967 232 R CB -0.395 29.982 30.300 0.128 0.000 0.861 232 R HN 0.487 nan 8.270 nan 0.000 0.442 233 K N 0.260 120.642 120.400 -0.030 0.000 2.097 233 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 233 K C 2.023 178.546 176.600 -0.128 0.000 1.050 233 K CA 1.577 57.836 56.287 -0.048 0.000 0.938 233 K CB 0.031 32.529 32.500 -0.004 0.000 0.718 233 K HN 0.181 nan 8.250 nan 0.000 0.442 234 V N -3.582 116.167 119.914 -0.276 0.000 3.471 234 V HA 0.297 4.417 4.120 -0.001 0.000 0.258 234 V C 1.285 176.865 176.094 -0.857 0.000 1.192 234 V CA 0.807 62.816 62.300 -0.485 0.000 1.116 234 V CB 0.572 32.072 31.823 -0.538 0.000 0.792 234 V HN 0.101 nan 8.190 nan 0.000 0.459 235 A N -0.191 122.166 122.820 -0.771 0.000 2.589 235 A HA 0.652 4.971 4.320 -0.001 0.000 0.283 235 A C 0.920 178.399 177.584 -0.175 0.000 1.187 235 A CA 0.077 51.660 52.037 -0.757 0.000 0.957 235 A CB 0.065 18.377 19.000 -1.146 0.000 1.175 235 A HN 0.428 nan 8.150 nan 0.000 0.532 236 S N 0.000 115.636 115.700 -0.106 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 236 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 236 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517