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 1vlh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVYPGSFD PITLGHVDII KRALSIFDEL VVLVTENPRK KCMFTLEERK DATA SEQUENCE KLIEEVLSDL DGVKVDVHHG LLVDYLKKHG IKVLVRGLRA VTDYEYELQM DATA SEQUENCE ALANKKLYSD LETVFLIASE KFSFISSSLV KEVALYGGDV TEWVPPEVAR DATA SEQUENCE ALNEKLKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.148 0.000 1.140 1 M CA 0.000 55.378 55.300 0.130 0.000 0.988 1 M CB 0.000 32.695 32.600 0.158 0.000 1.302 2 K N 2.096 122.530 120.400 0.056 0.000 2.143 2 K HA 0.875 5.195 4.320 0.001 0.000 0.272 2 K C -0.872 175.637 176.600 -0.150 0.000 1.001 2 K CA -0.219 56.063 56.287 -0.007 0.000 0.915 2 K CB 1.888 34.385 32.500 -0.005 0.000 1.047 2 K HN 0.725 nan 8.250 nan 0.000 0.458 3 A N 2.039 124.724 122.820 -0.225 0.000 2.515 3 A HA 0.607 4.927 4.320 0.001 0.000 0.296 3 A C -1.292 176.193 177.584 -0.165 0.000 1.094 3 A CA -0.701 51.102 52.037 -0.391 0.000 0.718 3 A CB 1.557 20.009 19.000 -0.913 0.000 1.307 3 A HN 0.414 nan 8.150 nan 0.000 0.408 4 V N 1.464 121.307 119.914 -0.119 0.000 2.459 4 V HA 0.350 4.470 4.120 0.001 0.000 0.295 4 V C -1.256 174.863 176.094 0.042 0.000 1.029 4 V CA -0.354 61.933 62.300 -0.022 0.000 0.874 4 V CB 1.496 33.326 31.823 0.011 0.000 0.985 4 V HN 0.766 nan 8.190 nan 0.000 0.438 5 Y N 8.653 128.915 120.300 -0.063 0.000 2.593 5 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 5 Y C -2.527 173.427 175.900 0.090 0.000 0.986 5 Y CA -3.434 54.669 58.100 0.004 0.000 1.262 5 Y CB 1.309 39.791 38.460 0.037 0.000 1.098 5 Y HN 0.435 nan 8.280 nan 0.000 0.506 6 P HA 0.647 nan 4.420 nan 0.000 0.290 6 P C -0.494 176.575 177.300 -0.385 0.000 1.275 6 P CA -0.157 62.866 63.100 -0.128 0.000 0.841 6 P CB 2.576 34.214 31.700 -0.104 0.000 1.042 7 G N -0.067 108.442 108.800 -0.485 0.000 2.466 7 G HA2 0.256 4.216 3.960 0.001 0.000 0.291 7 G HA3 0.256 4.216 3.960 0.001 0.000 0.291 7 G C 0.321 174.719 174.900 -0.837 0.000 1.460 7 G CA -0.362 44.103 45.100 -1.058 0.000 0.791 7 G HN 0.217 nan 8.290 nan 0.000 0.505 8 S N -0.557 114.746 115.700 -0.661 0.000 2.406 8 S HA 0.069 4.540 4.470 0.001 0.000 0.228 8 S C 0.884 175.347 174.600 -0.227 0.000 1.020 8 S CA 0.765 58.782 58.200 -0.304 0.000 0.965 8 S CB -0.445 62.656 63.200 -0.164 0.000 0.798 8 S HN 0.918 nan 8.310 nan 0.000 0.488 9 F N 1.534 121.380 119.950 -0.173 0.000 2.783 9 F HA -0.191 4.336 4.527 0.000 0.000 0.222 9 F C 0.160 175.954 175.800 -0.011 0.000 1.028 9 F CA 0.248 58.166 58.000 -0.137 0.000 0.862 9 F CB -1.865 37.008 39.000 -0.211 0.000 0.744 9 F HN 0.132 nan 8.300 nan 0.000 0.850 10 D N 1.064 121.556 120.400 0.154 0.000 2.502 10 D HA 0.317 4.958 4.640 0.001 0.000 0.301 10 D C -2.436 174.020 176.300 0.260 0.000 1.202 10 D CA -1.748 52.380 54.000 0.212 0.000 0.878 10 D CB 1.164 42.062 40.800 0.164 0.000 1.062 10 D HN 0.039 nan 8.370 nan 0.000 0.499 11 P HA 0.309 nan 4.420 nan 0.000 0.287 11 P C 0.190 177.621 177.300 0.219 0.000 1.296 11 P CA -0.841 62.334 63.100 0.127 0.000 0.811 11 P CB 1.366 33.069 31.700 0.005 0.000 1.211 12 I N 0.800 121.496 120.570 0.209 0.000 2.683 12 I HA 0.035 4.205 4.170 0.001 0.000 0.286 12 I C 0.666 176.907 176.117 0.206 0.000 1.175 12 I CA 0.629 62.157 61.300 0.378 0.000 1.429 12 I CB 0.552 38.653 38.000 0.168 0.000 1.371 12 I HN 0.477 nan 8.210 nan 0.000 0.569 13 T N 4.258 118.883 114.554 0.118 0.000 2.937 13 T HA 0.377 4.728 4.350 0.001 0.000 0.283 13 T C 1.104 175.711 174.700 -0.155 0.000 1.012 13 T CA -0.869 61.173 62.100 -0.097 0.000 0.997 13 T CB 1.347 70.042 68.868 -0.289 0.000 1.136 13 T HN 0.561 nan 8.240 nan 0.000 0.551 14 L N 0.424 121.513 121.223 -0.223 0.000 2.275 14 L HA 0.153 4.493 4.340 0.001 0.000 0.215 14 L C 2.870 179.165 176.870 -0.958 0.000 1.119 14 L CA 1.202 55.797 54.840 -0.409 0.000 0.790 14 L CB -0.911 41.009 42.059 -0.232 0.000 0.919 14 L HN 1.006 nan 8.230 nan 0.000 0.443 15 G N -0.747 107.431 108.800 -1.036 0.000 2.402 15 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 15 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 15 G C 1.236 175.998 174.900 -0.229 0.000 1.162 15 G CA 0.676 45.297 45.100 -0.798 0.000 0.777 15 G HN 0.453 nan 8.290 nan 0.000 0.539 16 H N -0.527 118.521 119.070 -0.037 0.000 2.353 16 H HA -0.027 4.529 4.556 0.001 0.000 0.300 16 H C 2.744 178.141 175.328 0.115 0.000 1.090 16 H CA 0.742 56.913 56.048 0.205 0.000 1.327 16 H CB 0.124 30.089 29.762 0.337 0.000 1.383 16 H HN 0.215 nan 8.280 nan 0.000 0.508 17 V N 0.873 120.846 119.914 0.098 0.000 2.407 17 V HA -0.244 3.876 4.120 0.001 0.000 0.248 17 V C 1.984 178.078 176.094 0.000 0.000 1.055 17 V CA 2.077 64.394 62.300 0.029 0.000 1.049 17 V CB -0.366 31.444 31.823 -0.021 0.000 0.662 17 V HN 0.457 nan 8.190 nan 0.000 0.455 18 D N -0.013 120.357 120.400 -0.049 0.000 2.097 18 D HA -0.171 4.470 4.640 0.001 0.000 0.195 18 D C 2.007 178.315 176.300 0.014 0.000 0.989 18 D CA 1.280 55.285 54.000 0.009 0.000 0.827 18 D CB -0.071 40.761 40.800 0.053 0.000 0.966 18 D HN 0.251 nan 8.370 nan 0.000 0.456 19 I N 0.572 121.142 120.570 0.000 0.000 2.226 19 I HA -0.215 3.955 4.170 0.001 0.000 0.245 19 I C 2.417 178.420 176.117 -0.190 0.000 1.100 19 I CA 0.882 62.124 61.300 -0.096 0.000 1.374 19 I CB -0.883 37.024 38.000 -0.156 0.000 1.057 19 I HN 0.205 nan 8.210 nan 0.000 0.413 20 I N 0.834 121.320 120.570 -0.140 0.000 2.127 20 I HA -0.330 3.840 4.170 0.001 0.000 0.241 20 I C 2.553 178.641 176.117 -0.047 0.000 1.075 20 I CA 1.545 62.786 61.300 -0.099 0.000 1.334 20 I CB -0.401 37.602 38.000 0.005 0.000 1.040 20 I HN 0.167 nan 8.210 nan 0.000 0.405 21 K N 0.386 120.773 120.400 -0.021 0.000 2.063 21 K HA -0.184 4.136 4.320 0.001 0.000 0.208 21 K C 2.302 178.895 176.600 -0.011 0.000 1.048 21 K CA 1.485 57.768 56.287 -0.007 0.000 0.928 21 K CB -0.191 32.314 32.500 0.008 0.000 0.713 21 K HN 0.269 nan 8.250 nan 0.000 0.442 22 R N 0.225 120.715 120.500 -0.017 0.000 2.073 22 R HA -0.031 4.310 4.340 0.001 0.000 0.229 22 R C 2.400 178.681 176.300 -0.033 0.000 1.120 22 R CA 1.073 57.161 56.100 -0.019 0.000 0.967 22 R CB -0.300 29.995 30.300 -0.007 0.000 0.862 22 R HN 0.181 nan 8.270 nan 0.000 0.436 23 A N 1.257 124.059 122.820 -0.031 0.000 1.940 23 A HA -0.148 4.173 4.320 0.001 0.000 0.219 23 A C 2.114 179.734 177.584 0.059 0.000 1.176 23 A CA 1.221 53.279 52.037 0.036 0.000 0.631 23 A CB -0.573 18.441 19.000 0.024 0.000 0.814 23 A HN 0.201 nan 8.150 nan 0.000 0.446 24 L N 0.617 121.857 121.223 0.029 0.000 2.265 24 L HA -0.169 4.172 4.340 0.001 0.000 0.215 24 L C 2.747 179.606 176.870 -0.019 0.000 1.117 24 L CA 1.373 56.230 54.840 0.028 0.000 0.782 24 L CB -0.354 41.713 42.059 0.014 0.000 0.914 24 L HN 0.618 nan 8.230 nan 0.000 0.441 25 S N -0.963 114.708 115.700 -0.050 0.000 2.555 25 S HA 0.013 4.484 4.470 0.001 0.000 0.230 25 S C 1.536 176.047 174.600 -0.148 0.000 0.978 25 S CA 0.534 58.689 58.200 -0.075 0.000 0.934 25 S CB -0.195 62.970 63.200 -0.059 0.000 0.766 25 S HN 0.455 nan 8.310 nan 0.000 0.533 26 I N -1.459 118.957 120.570 -0.256 0.000 3.971 26 I HA 0.364 4.535 4.170 0.001 0.000 0.303 26 I C -0.486 175.241 176.117 -0.650 0.000 1.233 26 I CA -0.056 60.930 61.300 -0.523 0.000 1.346 26 I CB 0.333 37.831 38.000 -0.836 0.000 1.273 26 I HN 0.119 nan 8.210 nan 0.000 0.448 27 F N 1.875 121.811 119.950 -0.023 0.000 2.427 27 F HA 0.277 4.804 4.527 -0.001 0.000 0.346 27 F C 1.196 176.987 175.800 -0.016 0.000 1.120 27 F CA -1.099 56.890 58.000 -0.018 0.000 1.033 27 F CB 0.604 39.591 39.000 -0.021 0.000 1.126 27 F HN -0.070 nan 8.300 nan 0.000 0.462 28 D N 1.638 122.124 120.400 0.144 0.000 2.144 28 D HA -0.116 4.524 4.640 0.001 0.000 0.199 28 D C -0.046 176.299 176.300 0.076 0.000 0.984 28 D CA 1.390 55.437 54.000 0.077 0.000 0.834 28 D CB 0.365 41.199 40.800 0.056 0.000 0.955 28 D HN 0.609 nan 8.370 nan 0.000 0.465 29 E N 0.186 120.443 120.200 0.095 0.000 2.210 29 E HA 0.458 4.809 4.350 0.001 0.000 0.266 29 E C -1.163 175.471 176.600 0.057 0.000 0.883 29 E CA -0.676 55.758 56.400 0.057 0.000 0.761 29 E CB 2.665 32.385 29.700 0.034 0.000 1.156 29 E HN -0.110 nan 8.360 nan 0.000 0.412 30 L N 3.262 124.507 121.223 0.036 0.000 2.356 30 L HA 0.373 4.713 4.340 0.001 0.000 0.277 30 L C -1.392 175.478 176.870 0.001 0.000 0.996 30 L CA -0.822 54.031 54.840 0.023 0.000 0.822 30 L CB 1.894 43.977 42.059 0.041 0.000 1.256 30 L HN 0.319 nan 8.230 nan 0.000 0.413 31 V N 5.927 125.837 119.914 -0.007 0.000 2.350 31 V HA 0.341 4.461 4.120 0.001 0.000 0.276 31 V C -0.126 175.951 176.094 -0.029 0.000 1.028 31 V CA -0.718 61.566 62.300 -0.026 0.000 0.860 31 V CB 1.453 33.269 31.823 -0.013 0.000 0.990 31 V HN 0.490 nan 8.190 nan 0.000 0.453 32 V N 6.935 126.805 119.914 -0.073 0.000 2.389 32 V HA 0.252 4.372 4.120 0.001 0.000 0.264 32 V C -0.065 175.913 176.094 -0.194 0.000 1.049 32 V CA -0.204 62.009 62.300 -0.146 0.000 0.932 32 V CB 1.140 32.790 31.823 -0.290 0.000 1.011 32 V HN 0.628 nan 8.190 nan 0.000 0.475 33 L N 7.347 128.491 121.223 -0.132 0.000 2.277 33 L HA 0.480 4.821 4.340 0.001 0.000 0.284 33 L C -0.086 176.778 176.870 -0.011 0.000 1.028 33 L CA 0.083 54.815 54.840 -0.181 0.000 0.835 33 L CB 1.531 43.396 42.059 -0.324 0.000 1.215 33 L HN 0.444 nan 8.230 nan 0.000 0.425 34 V N 4.045 123.950 119.914 -0.015 0.000 2.397 34 V HA 0.299 4.420 4.120 0.001 0.000 0.262 34 V C 0.690 176.777 176.094 -0.011 0.000 1.047 34 V CA 0.073 62.426 62.300 0.087 0.000 1.003 34 V CB 0.206 32.065 31.823 0.059 0.000 1.037 34 V HN 0.856 nan 8.190 nan 0.000 0.480 35 T N 2.612 117.151 114.554 -0.024 0.000 2.887 35 T HA 0.422 4.773 4.350 0.001 0.000 0.288 35 T C -0.354 174.329 174.700 -0.029 0.000 1.021 35 T CA -0.776 61.304 62.100 -0.033 0.000 1.000 35 T CB 1.724 70.583 68.868 -0.016 0.000 1.034 35 T HN 0.793 nan 8.240 nan 0.000 0.467 36 E N 3.309 123.501 120.200 -0.013 0.000 2.351 36 E HA 0.045 4.396 4.350 0.001 0.000 0.266 36 E C -0.387 176.211 176.600 -0.003 0.000 1.031 36 E CA -0.395 56.006 56.400 0.001 0.000 0.911 36 E CB 0.292 30.002 29.700 0.015 0.000 0.986 36 E HN 0.543 nan 8.360 nan 0.000 0.446 37 N N 6.517 125.214 118.700 -0.005 0.000 2.462 37 N HA 0.143 4.883 4.740 0.001 0.000 0.242 37 N C -1.883 173.633 175.510 0.009 0.000 1.010 37 N CA -2.197 50.857 53.050 0.007 0.000 0.939 37 N CB 1.423 39.911 38.487 0.001 0.000 1.127 37 N HN 0.406 nan 8.380 nan 0.000 0.509 38 P HA -0.007 nan 4.420 nan 0.000 0.230 38 P C 0.394 177.697 177.300 0.005 0.000 1.158 38 P CA 0.691 63.797 63.100 0.009 0.000 0.769 38 P CB 0.457 32.165 31.700 0.013 0.000 0.807 39 R N -0.212 120.290 120.500 0.005 0.000 2.334 39 R HA 0.213 4.553 4.340 0.001 0.000 0.220 39 R C 0.418 176.703 176.300 -0.025 0.000 0.917 39 R CA 0.187 56.279 56.100 -0.013 0.000 1.073 39 R CB 0.246 30.533 30.300 -0.021 0.000 1.056 39 R HN 0.236 nan 8.270 nan 0.000 0.506 40 K N 0.929 121.318 120.400 -0.017 0.000 2.371 40 K HA 0.322 4.642 4.320 0.001 0.000 0.251 40 K C -0.727 175.867 176.600 -0.010 0.000 0.934 40 K CA -0.729 55.547 56.287 -0.018 0.000 0.798 40 K CB 2.299 34.788 32.500 -0.018 0.000 1.204 40 K HN -0.205 nan 8.250 nan 0.000 0.427 41 K N 2.175 122.568 120.400 -0.012 0.000 2.281 41 K HA 0.237 4.557 4.320 0.001 0.000 0.272 41 K C 0.075 176.670 176.600 -0.008 0.000 1.048 41 K CA -0.606 55.674 56.287 -0.011 0.000 0.898 41 K CB 0.631 33.120 32.500 -0.017 0.000 1.128 41 K HN 0.714 nan 8.250 nan 0.000 0.460 42 C N 1.319 120.620 119.300 0.003 0.000 2.459 42 C HA 0.347 4.808 4.460 0.001 0.000 0.374 42 C C 1.958 176.945 174.990 -0.006 0.000 1.241 42 C CA -0.887 58.143 59.018 0.021 0.000 2.352 42 C CB 0.163 27.934 27.740 0.052 0.000 2.490 42 C HN 1.081 nan 8.230 nan 0.000 0.583 43 M N 0.894 120.485 119.600 -0.014 0.000 2.248 43 M HA 0.297 4.778 4.480 0.001 0.000 0.265 43 M C -0.381 175.753 176.300 -0.277 0.000 1.079 43 M CA 1.305 56.498 55.300 -0.177 0.000 1.150 43 M CB 0.028 32.465 32.600 -0.272 0.000 1.366 43 M HN 0.720 nan 8.290 nan 0.000 0.433 44 F N 0.876 120.837 119.950 0.018 0.000 2.492 44 F HA 0.343 4.871 4.527 0.001 0.000 0.327 44 F C 0.894 176.707 175.800 0.021 0.000 1.079 44 F CA -0.927 57.087 58.000 0.022 0.000 0.967 44 F CB 1.251 40.271 39.000 0.032 0.000 1.169 44 F HN 0.055 nan 8.300 nan 0.000 0.472 45 T N -0.158 114.519 114.554 0.205 0.000 2.802 45 T HA 0.195 4.545 4.350 0.001 0.000 0.305 45 T C 1.305 176.085 174.700 0.133 0.000 1.053 45 T CA -0.555 61.622 62.100 0.128 0.000 1.058 45 T CB 0.550 69.475 68.868 0.095 0.000 0.988 45 T HN 0.590 nan 8.240 nan 0.000 0.539 46 L N 0.139 121.424 121.223 0.103 0.000 2.042 46 L HA -0.086 4.254 4.340 0.001 0.000 0.210 46 L C 3.204 180.115 176.870 0.068 0.000 1.076 46 L CA 1.558 56.450 54.840 0.088 0.000 0.749 46 L CB -0.548 41.571 42.059 0.101 0.000 0.893 46 L HN 0.771 nan 8.230 nan 0.000 0.432 47 E N 0.083 120.326 120.200 0.072 0.000 2.107 47 E HA -0.187 4.163 4.350 0.001 0.000 0.191 47 E C 2.054 178.677 176.600 0.039 0.000 0.982 47 E CA 0.894 57.324 56.400 0.050 0.000 0.809 47 E CB 0.080 29.812 29.700 0.054 0.000 0.756 47 E HN 0.546 nan 8.360 nan 0.000 0.459 48 E N 0.320 120.562 120.200 0.070 0.000 2.085 48 E HA -0.192 4.158 4.350 0.001 0.000 0.194 48 E C 2.207 178.789 176.600 -0.030 0.000 0.994 48 E CA 0.951 57.391 56.400 0.067 0.000 0.801 48 E CB -0.050 29.776 29.700 0.209 0.000 0.743 48 E HN 0.122 nan 8.360 nan 0.000 0.453 49 R N 0.748 121.241 120.500 -0.010 0.000 2.075 49 R HA -0.112 4.229 4.340 0.001 0.000 0.232 49 R C 2.390 178.643 176.300 -0.078 0.000 1.126 49 R CA 1.318 57.375 56.100 -0.072 0.000 0.963 49 R CB -0.176 30.139 30.300 0.025 0.000 0.858 49 R HN 0.015 nan 8.270 nan 0.000 0.435 50 K N 1.657 122.029 120.400 -0.047 0.000 2.032 50 K HA -0.200 4.120 4.320 0.001 0.000 0.209 50 K C 1.732 178.287 176.600 -0.074 0.000 1.048 50 K CA 1.775 58.022 56.287 -0.067 0.000 0.927 50 K CB 0.069 32.545 32.500 -0.040 0.000 0.712 50 K HN -0.031 nan 8.250 nan 0.000 0.441 51 K N 0.292 120.659 120.400 -0.054 0.000 2.057 51 K HA -0.141 4.180 4.320 0.001 0.000 0.207 51 K C 2.071 178.628 176.600 -0.072 0.000 1.049 51 K CA 1.217 57.474 56.287 -0.050 0.000 0.931 51 K CB -0.214 32.270 32.500 -0.028 0.000 0.714 51 K HN 0.064 nan 8.250 nan 0.000 0.440 52 L N 1.399 122.558 121.223 -0.106 0.000 1.994 52 L HA -0.146 4.194 4.340 0.001 0.000 0.208 52 L C 1.933 178.736 176.870 -0.112 0.000 1.071 52 L CA 1.622 56.384 54.840 -0.129 0.000 0.745 52 L CB -0.371 41.555 42.059 -0.222 0.000 0.892 52 L HN 0.171 nan 8.230 nan 0.000 0.431 53 I N -0.857 119.634 120.570 -0.132 0.000 2.208 53 I HA -0.316 3.854 4.170 0.001 0.000 0.245 53 I C 2.363 178.411 176.117 -0.116 0.000 1.097 53 I CA 1.321 62.531 61.300 -0.150 0.000 1.363 53 I CB -0.360 37.499 38.000 -0.235 0.000 1.051 53 I HN 0.367 nan 8.210 nan 0.000 0.413 54 E N 0.462 120.604 120.200 -0.097 0.000 2.077 54 E HA -0.275 4.075 4.350 0.001 0.000 0.193 54 E C 2.109 178.677 176.600 -0.054 0.000 0.989 54 E CA 1.231 57.589 56.400 -0.070 0.000 0.800 54 E CB -0.073 29.593 29.700 -0.057 0.000 0.746 54 E HN 0.454 nan 8.360 nan 0.000 0.452 55 E N 0.288 120.458 120.200 -0.052 0.000 2.051 55 E HA -0.180 4.170 4.350 0.001 0.000 0.192 55 E C 2.083 178.661 176.600 -0.037 0.000 0.991 55 E CA 1.122 57.499 56.400 -0.038 0.000 0.799 55 E CB 0.215 29.893 29.700 -0.037 0.000 0.748 55 E HN 0.051 nan 8.360 nan 0.000 0.449 56 V N 1.016 120.901 119.914 -0.047 0.000 2.358 56 V HA -0.200 3.920 4.120 0.001 0.000 0.246 56 V C 2.085 178.158 176.094 -0.034 0.000 1.047 56 V CA 1.253 63.530 62.300 -0.038 0.000 1.035 56 V CB -0.234 31.563 31.823 -0.045 0.000 0.658 56 V HN 0.328 nan 8.190 nan 0.000 0.452 57 L N 0.861 122.056 121.223 -0.047 0.000 2.611 57 L HA 0.051 4.392 4.340 0.001 0.000 0.229 57 L C 2.432 179.284 176.870 -0.031 0.000 1.137 57 L CA 0.623 55.438 54.840 -0.040 0.000 0.901 57 L CB -0.437 41.587 42.059 -0.058 0.000 1.098 57 L HN 0.488 nan 8.230 nan 0.000 0.456 58 S N 0.201 115.885 115.700 -0.027 0.000 2.402 58 S HA -0.213 4.257 4.470 0.001 0.000 0.233 58 S C 1.256 175.846 174.600 -0.016 0.000 1.030 58 S CA 1.549 59.736 58.200 -0.023 0.000 1.003 58 S CB -0.316 62.872 63.200 -0.019 0.000 0.813 58 S HN 0.641 nan 8.310 nan 0.000 0.477 59 D N 0.699 121.092 120.400 -0.012 0.000 2.643 59 D HA 0.253 4.893 4.640 0.001 0.000 0.244 59 D C -0.132 176.164 176.300 -0.007 0.000 1.257 59 D CA -0.430 53.565 54.000 -0.008 0.000 0.831 59 D CB -0.524 40.273 40.800 -0.005 0.000 1.043 59 D HN 0.403 nan 8.370 nan 0.000 0.488 60 L N 0.495 121.711 121.223 -0.010 0.000 2.289 60 L HA 0.352 4.693 4.340 0.001 0.000 0.285 60 L C 0.116 176.981 176.870 -0.008 0.000 1.049 60 L CA -0.830 54.005 54.840 -0.008 0.000 0.804 60 L CB 1.244 43.296 42.059 -0.011 0.000 1.195 60 L HN -0.197 nan 8.230 nan 0.000 0.428 61 D N 1.247 121.644 120.400 -0.004 0.000 2.313 61 D HA 0.402 5.043 4.640 0.001 0.000 0.247 61 D C 1.004 177.304 176.300 0.000 0.000 1.094 61 D CA 1.023 55.022 54.000 -0.002 0.000 0.925 61 D CB 1.511 42.311 40.800 -0.000 0.000 1.188 61 D HN 0.763 nan 8.370 nan 0.000 0.430 62 G N -0.088 108.713 108.800 0.001 0.000 2.179 62 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 62 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 62 G C 0.058 174.961 174.900 0.006 0.000 0.977 62 G CA 0.370 45.475 45.100 0.008 0.000 0.641 62 G HN 0.467 nan 8.290 nan 0.000 0.533 63 V N 0.653 120.563 119.914 -0.005 0.000 2.435 63 V HA 0.677 4.797 4.120 0.001 0.000 0.290 63 V C 0.260 176.338 176.094 -0.028 0.000 1.030 63 V CA -0.660 61.630 62.300 -0.015 0.000 0.881 63 V CB 1.735 33.544 31.823 -0.024 0.000 0.983 63 V HN 0.292 nan 8.190 nan 0.000 0.445 64 K N 2.653 123.032 120.400 -0.035 0.000 2.318 64 K HA 0.813 5.133 4.320 0.001 0.000 0.249 64 K C -1.470 175.088 176.600 -0.070 0.000 0.942 64 K CA -0.733 55.526 56.287 -0.046 0.000 0.808 64 K CB 2.619 35.095 32.500 -0.039 0.000 1.189 64 K HN 0.470 nan 8.250 nan 0.000 0.428 65 V N 1.758 121.624 119.914 -0.081 0.000 2.555 65 V HA 0.406 4.526 4.120 0.001 0.000 0.302 65 V C -0.630 175.407 176.094 -0.095 0.000 1.038 65 V CA -0.642 61.590 62.300 -0.114 0.000 0.887 65 V CB 1.711 33.456 31.823 -0.130 0.000 0.991 65 V HN 0.778 nan 8.190 nan 0.000 0.434 66 D N 1.394 121.721 120.400 -0.122 0.000 2.596 66 D HA 0.691 5.332 4.640 0.001 0.000 0.262 66 D C -1.228 174.989 176.300 -0.138 0.000 1.210 66 D CA -0.160 53.776 54.000 -0.107 0.000 0.873 66 D CB 2.638 43.376 40.800 -0.102 0.000 1.408 66 D HN 0.566 nan 8.370 nan 0.000 0.441 67 V N -0.439 119.408 119.914 -0.112 0.000 2.864 67 V HA 0.872 4.993 4.120 0.001 0.000 0.314 67 V C -1.351 174.644 176.094 -0.165 0.000 1.073 67 V CA -0.439 61.785 62.300 -0.128 0.000 0.956 67 V CB 1.910 33.687 31.823 -0.077 0.000 1.023 67 V HN 0.703 nan 8.190 nan 0.000 0.435 68 H N 1.843 120.709 119.070 -0.340 0.000 2.947 68 H HA 0.592 5.149 4.556 0.001 0.000 0.354 68 H C -0.040 175.106 175.328 -0.304 0.000 1.085 68 H CA -0.476 55.361 56.048 -0.352 0.000 1.253 68 H CB 1.712 31.303 29.762 -0.283 0.000 1.757 68 H HN 0.836 nan 8.280 nan 0.000 0.523 69 H N 1.890 120.746 119.070 -0.358 0.000 2.595 69 H HA 0.246 4.803 4.556 0.001 0.000 0.265 69 H C 1.148 176.239 175.328 -0.393 0.000 0.953 69 H CA 0.672 56.554 56.048 -0.278 0.000 1.197 69 H CB 0.682 30.355 29.762 -0.147 0.000 1.438 69 H HN 0.575 nan 8.280 nan 0.000 0.531 70 G N 1.157 109.512 108.800 -0.741 0.000 2.849 70 G HA2 0.358 4.318 3.960 0.001 0.000 0.174 70 G HA3 0.358 4.318 3.960 0.001 0.000 0.174 70 G C -0.607 174.209 174.900 -0.140 0.000 1.370 70 G CA -0.703 44.178 45.100 -0.365 0.000 1.040 70 G HN 0.147 nan 8.290 nan 0.000 0.582 71 L N 0.687 121.960 121.223 0.085 0.000 2.418 71 L HA 0.245 4.585 4.340 0.001 0.000 0.274 71 L C 1.581 178.642 176.870 0.318 0.000 1.135 71 L CA -0.284 54.648 54.840 0.153 0.000 0.870 71 L CB 1.032 43.148 42.059 0.095 0.000 1.154 71 L HN 0.424 nan 8.230 nan 0.000 0.462 72 L N 5.718 127.073 121.223 0.221 0.000 2.013 72 L HA -0.186 4.155 4.340 0.001 0.000 0.212 72 L C 2.122 179.040 176.870 0.079 0.000 1.073 72 L CA 2.492 57.432 54.840 0.167 0.000 0.753 72 L CB -0.525 41.583 42.059 0.081 0.000 0.890 72 L HN 0.712 nan 8.230 nan 0.000 0.432 73 V N -3.709 116.241 119.914 0.060 0.000 2.720 73 V HA -0.186 3.934 4.120 0.001 0.000 0.256 73 V C 2.045 178.050 176.094 -0.148 0.000 1.082 73 V CA 1.816 64.106 62.300 -0.017 0.000 1.101 73 V CB -1.094 30.742 31.823 0.022 0.000 0.693 73 V HN 0.380 nan 8.190 nan 0.000 0.479 74 D N -0.428 119.945 120.400 -0.045 0.000 2.144 74 D HA -0.127 4.513 4.640 0.001 0.000 0.200 74 D C 1.836 178.054 176.300 -0.137 0.000 0.978 74 D CA 1.700 55.656 54.000 -0.074 0.000 0.833 74 D CB -0.350 40.483 40.800 0.055 0.000 0.961 74 D HN 0.648 nan 8.370 nan 0.000 0.470 75 Y N 0.945 121.051 120.300 -0.324 0.000 2.145 75 Y HA -0.204 4.347 4.550 0.002 0.000 0.286 75 Y C 2.032 177.856 175.900 -0.127 0.000 1.145 75 Y CA 1.290 59.156 58.100 -0.389 0.000 1.148 75 Y CB -0.274 37.708 38.460 -0.797 0.000 0.981 75 Y HN -0.115 nan 8.280 nan 0.000 0.507 76 L N 0.423 121.637 121.223 -0.015 0.000 2.056 76 L HA -0.206 4.135 4.340 0.001 0.000 0.207 76 L C 2.358 179.120 176.870 -0.181 0.000 1.078 76 L CA 1.782 56.618 54.840 -0.006 0.000 0.749 76 L CB -0.648 41.486 42.059 0.125 0.000 0.901 76 L HN 0.076 nan 8.230 nan 0.000 0.433 77 K N -0.275 119.877 120.400 -0.412 0.000 2.026 77 K HA -0.234 4.086 4.320 0.001 0.000 0.208 77 K C 2.156 178.573 176.600 -0.306 0.000 1.048 77 K CA 1.463 57.470 56.287 -0.467 0.000 0.929 77 K CB -0.196 31.983 32.500 -0.535 0.000 0.713 77 K HN 0.171 nan 8.250 nan 0.000 0.439 78 K N 0.692 120.867 120.400 -0.375 0.000 2.113 78 K HA -0.205 4.116 4.320 0.001 0.000 0.208 78 K C 1.013 177.256 176.600 -0.594 0.000 1.047 78 K CA 1.792 57.782 56.287 -0.494 0.000 0.928 78 K CB -0.056 32.044 32.500 -0.666 0.000 0.716 78 K HN 0.331 nan 8.250 nan 0.000 0.446 79 H N -1.734 117.151 119.070 -0.307 0.000 2.549 79 H HA 0.249 4.806 4.556 0.001 0.000 0.279 79 H C 0.568 175.817 175.328 -0.131 0.000 1.018 79 H CA 0.329 56.230 56.048 -0.246 0.000 1.175 79 H CB 1.187 30.739 29.762 -0.350 0.000 1.485 79 H HN 0.477 nan 8.280 nan 0.000 0.543 80 G N 1.324 110.103 108.800 -0.035 0.000 2.249 80 G HA2 -0.304 3.657 3.960 0.001 0.000 0.273 80 G HA3 -0.304 3.657 3.960 0.001 0.000 0.273 80 G C -0.043 174.895 174.900 0.064 0.000 1.036 80 G CA 0.227 45.340 45.100 0.021 0.000 0.824 80 G HN 0.377 nan 8.290 nan 0.000 0.504 81 I N -0.738 119.882 120.570 0.084 0.000 2.353 81 I HA 0.371 4.541 4.170 0.001 0.000 0.293 81 I C 1.116 177.328 176.117 0.159 0.000 0.992 81 I CA -0.555 60.796 61.300 0.084 0.000 1.268 81 I CB 1.602 39.644 38.000 0.070 0.000 1.387 81 I HN 0.007 nan 8.210 nan 0.000 0.478 82 K N 4.352 124.784 120.400 0.052 0.000 2.438 82 K HA 0.341 4.661 4.320 0.001 0.000 0.206 82 K C -0.784 175.751 176.600 -0.108 0.000 1.081 82 K CA 0.071 56.336 56.287 -0.037 0.000 1.053 82 K CB 1.176 33.627 32.500 -0.081 0.000 0.908 82 K HN 0.323 nan 8.250 nan 0.000 0.556 83 V N 2.101 121.941 119.914 -0.122 0.000 2.588 83 V HA 0.338 4.458 4.120 0.001 0.000 0.304 83 V C -1.119 174.841 176.094 -0.225 0.000 1.042 83 V CA -0.997 61.172 62.300 -0.219 0.000 0.877 83 V CB 2.055 33.623 31.823 -0.425 0.000 0.996 83 V HN 0.007 nan 8.190 nan 0.000 0.425 84 L N 5.170 126.277 121.223 -0.192 0.000 2.329 84 L HA 0.717 5.057 4.340 0.001 0.000 0.279 84 L C -0.320 176.421 176.870 -0.214 0.000 1.014 84 L CA -0.167 54.577 54.840 -0.160 0.000 0.814 84 L CB 2.050 44.036 42.059 -0.121 0.000 1.257 84 L HN 0.474 nan 8.230 nan 0.000 0.424 85 V N 4.976 124.805 119.914 -0.142 0.000 2.513 85 V HA 0.724 4.844 4.120 0.001 0.000 0.299 85 V C -0.071 176.018 176.094 -0.008 0.000 1.035 85 V CA -0.864 61.366 62.300 -0.118 0.000 0.889 85 V CB 1.746 33.520 31.823 -0.082 0.000 0.988 85 V HN 0.640 nan 8.190 nan 0.000 0.440 86 R N 1.858 122.267 120.500 -0.150 0.000 2.771 86 R HA 0.652 4.992 4.340 0.001 0.000 0.274 86 R C -0.163 176.258 176.300 0.202 0.000 0.987 86 R CA -0.576 55.562 56.100 0.063 0.000 0.908 86 R CB 2.383 32.613 30.300 -0.118 0.000 1.213 86 R HN 0.895 nan 8.270 nan 0.000 0.468 87 G N 1.093 110.091 108.800 0.330 0.000 2.389 87 G HA2 0.625 4.586 3.960 0.001 0.000 0.328 87 G HA3 0.625 4.586 3.960 0.001 0.000 0.328 87 G C -0.763 174.322 174.900 0.309 0.000 1.133 87 G CA -0.572 44.699 45.100 0.285 0.000 0.891 87 G HN 0.265 nan 8.290 nan 0.000 0.485 88 L N 1.499 122.855 121.223 0.223 0.000 2.349 88 L HA 0.546 4.886 4.340 0.001 0.000 0.278 88 L C 0.200 177.093 176.870 0.039 0.000 0.996 88 L CA -0.730 54.185 54.840 0.124 0.000 0.825 88 L CB 1.974 44.065 42.059 0.053 0.000 1.243 88 L HN 0.515 nan 8.230 nan 0.000 0.412 89 R N 1.336 121.837 120.500 0.001 0.000 2.856 89 R HA 0.613 4.954 4.340 0.001 0.000 0.258 89 R C 0.884 177.079 176.300 -0.175 0.000 1.066 89 R CA -0.435 55.607 56.100 -0.096 0.000 1.045 89 R CB 1.258 31.504 30.300 -0.090 0.000 1.178 89 R HN 0.675 nan 8.270 nan 0.000 0.499 90 A N 0.796 123.405 122.820 -0.351 0.000 1.978 90 A HA -0.141 4.179 4.320 0.001 0.000 0.220 90 A C 1.671 179.131 177.584 -0.207 0.000 1.170 90 A CA 2.060 53.878 52.037 -0.366 0.000 0.636 90 A CB -0.667 17.896 19.000 -0.729 0.000 0.810 90 A HN 0.503 nan 8.150 nan 0.000 0.448 91 V N -3.105 116.697 119.914 -0.188 0.000 3.649 91 V HA 0.132 4.253 4.120 0.001 0.000 0.275 91 V C 0.674 176.762 176.094 -0.009 0.000 1.281 91 V CA 0.456 62.726 62.300 -0.050 0.000 1.143 91 V CB -1.399 30.416 31.823 -0.013 0.000 0.892 91 V HN 0.246 nan 8.190 nan 0.000 0.441 92 T N 2.496 117.046 114.554 -0.005 0.000 2.916 92 T HA 0.093 4.443 4.350 0.001 0.000 0.303 92 T C 0.015 174.771 174.700 0.094 0.000 1.025 92 T CA 0.443 62.581 62.100 0.062 0.000 1.142 92 T CB 0.703 69.617 68.868 0.078 0.000 0.947 92 T HN 0.545 nan 8.240 nan 0.000 0.544 93 D N 2.035 122.512 120.400 0.128 0.000 2.416 93 D HA 0.009 4.649 4.640 0.001 0.000 0.240 93 D C 0.691 177.127 176.300 0.227 0.000 1.250 93 D CA -0.346 53.745 54.000 0.151 0.000 0.967 93 D CB -0.027 40.830 40.800 0.095 0.000 1.059 93 D HN 0.567 nan 8.370 nan 0.000 0.512 94 Y N 3.695 124.016 120.300 0.036 0.000 2.224 94 Y HA -0.173 4.378 4.550 0.000 0.000 0.289 94 Y C 1.421 177.317 175.900 -0.006 0.000 1.146 94 Y CA 1.704 59.792 58.100 -0.020 0.000 1.182 94 Y CB 0.163 38.591 38.460 -0.053 0.000 0.983 94 Y HN 0.348 nan 8.280 nan 0.000 0.524 95 E N -1.097 119.051 120.200 -0.087 0.000 2.152 95 E HA -0.171 4.179 4.350 0.001 0.000 0.192 95 E C 1.858 178.432 176.600 -0.043 0.000 0.983 95 E CA 1.241 57.541 56.400 -0.167 0.000 0.818 95 E CB -0.710 28.956 29.700 -0.058 0.000 0.758 95 E HN 0.668 nan 8.360 nan 0.000 0.467 96 Y N 1.848 122.109 120.300 -0.065 0.000 2.145 96 Y HA -0.190 4.361 4.550 0.002 0.000 0.286 96 Y C 1.848 177.741 175.900 -0.011 0.000 1.145 96 Y CA 1.507 59.591 58.100 -0.027 0.000 1.148 96 Y CB 0.059 38.520 38.460 0.001 0.000 0.981 96 Y HN -0.086 nan 8.280 nan 0.000 0.507 97 E N 0.583 120.713 120.200 -0.117 0.000 2.058 97 E HA -0.197 4.153 4.350 0.001 0.000 0.194 97 E C 2.419 178.959 176.600 -0.099 0.000 0.997 97 E CA 1.480 57.811 56.400 -0.116 0.000 0.801 97 E CB -0.581 29.142 29.700 0.039 0.000 0.746 97 E HN 0.533 nan 8.360 nan 0.000 0.450 98 L N 0.616 121.712 121.223 -0.211 0.000 2.017 98 L HA -0.224 4.117 4.340 0.001 0.000 0.208 98 L C 2.855 179.649 176.870 -0.126 0.000 1.073 98 L CA 1.483 56.199 54.840 -0.207 0.000 0.745 98 L CB -0.644 41.194 42.059 -0.369 0.000 0.894 98 L HN 0.235 nan 8.230 nan 0.000 0.432 99 Q N 0.058 119.778 119.800 -0.133 0.000 2.077 99 Q HA -0.265 4.076 4.340 0.001 0.000 0.206 99 Q C 2.330 178.274 176.000 -0.092 0.000 0.989 99 Q CA 1.938 57.688 55.803 -0.089 0.000 0.853 99 Q CB -0.039 28.667 28.738 -0.053 0.000 0.907 99 Q HN 0.456 nan 8.270 nan 0.000 0.418 100 M N -0.533 118.968 119.600 -0.165 0.000 2.132 100 M HA -0.125 4.355 4.480 0.001 0.000 0.263 100 M C 2.303 178.563 176.300 -0.067 0.000 1.065 100 M CA 1.280 56.488 55.300 -0.154 0.000 1.122 100 M CB -0.212 32.214 32.600 -0.289 0.000 1.365 100 M HN 0.362 nan 8.290 nan 0.000 0.411 101 A N 0.583 123.389 122.820 -0.024 0.000 1.908 101 A HA -0.160 4.160 4.320 0.001 0.000 0.218 101 A C 2.055 179.647 177.584 0.013 0.000 1.181 101 A CA 1.538 53.594 52.037 0.033 0.000 0.627 101 A CB -0.955 18.135 19.000 0.150 0.000 0.818 101 A HN 0.464 nan 8.150 nan 0.000 0.445 102 L N -1.081 120.140 121.223 -0.003 0.000 2.109 102 L HA -0.116 4.225 4.340 0.001 0.000 0.207 102 L C 3.073 179.942 176.870 -0.003 0.000 1.086 102 L CA 0.865 55.702 54.840 -0.006 0.000 0.760 102 L CB -0.506 41.542 42.059 -0.018 0.000 0.910 102 L HN 0.434 nan 8.230 nan 0.000 0.437 103 A N 0.336 123.151 122.820 -0.009 0.000 1.873 103 A HA -0.197 4.124 4.320 0.001 0.000 0.215 103 A C 2.062 179.657 177.584 0.018 0.000 1.186 103 A CA 1.757 53.795 52.037 0.002 0.000 0.616 103 A CB -0.558 18.438 19.000 -0.006 0.000 0.823 103 A HN 0.396 nan 8.150 nan 0.000 0.442 104 N N -0.086 118.624 118.700 0.018 0.000 2.149 104 N HA -0.179 4.562 4.740 0.001 0.000 0.188 104 N C 1.650 177.201 175.510 0.068 0.000 1.019 104 N CA 1.756 54.835 53.050 0.048 0.000 0.857 104 N CB -0.336 38.174 38.487 0.037 0.000 0.997 104 N HN 0.685 nan 8.380 nan 0.000 0.426 105 K N 1.150 121.568 120.400 0.030 0.000 2.097 105 K HA -0.052 4.268 4.320 0.001 0.000 0.205 105 K C 1.904 178.521 176.600 0.028 0.000 1.050 105 K CA 1.149 57.442 56.287 0.010 0.000 0.938 105 K CB 0.073 32.566 32.500 -0.012 0.000 0.718 105 K HN -0.091 nan 8.250 nan 0.000 0.442 106 K N 0.355 120.773 120.400 0.030 0.000 2.097 106 K HA -0.017 4.303 4.320 0.001 0.000 0.206 106 K C 1.735 178.366 176.600 0.053 0.000 1.049 106 K CA 1.243 57.549 56.287 0.031 0.000 0.933 106 K CB 0.039 32.552 32.500 0.021 0.000 0.717 106 K HN 0.139 nan 8.250 nan 0.000 0.442 107 L N -0.912 120.353 121.223 0.070 0.000 2.313 107 L HA -0.029 4.312 4.340 0.001 0.000 0.214 107 L C 0.190 177.153 176.870 0.155 0.000 1.119 107 L CA 0.230 55.120 54.840 0.084 0.000 0.809 107 L CB 0.138 42.236 42.059 0.066 0.000 0.933 107 L HN 0.156 nan 8.230 nan 0.000 0.449 108 Y N -0.173 120.124 120.300 -0.005 0.000 2.422 108 Y HA 0.159 4.708 4.550 -0.002 0.000 0.344 108 Y C 1.071 176.966 175.900 -0.008 0.000 1.097 108 Y CA -1.582 56.513 58.100 -0.008 0.000 1.307 108 Y CB 0.535 38.989 38.460 -0.010 0.000 1.102 108 Y HN 0.030 nan 8.280 nan 0.000 0.520 109 S N 0.580 116.322 115.700 0.071 0.000 2.447 109 S HA -0.109 4.361 4.470 0.001 0.000 0.233 109 S C 0.921 175.415 174.600 -0.177 0.000 1.006 109 S CA 1.376 59.548 58.200 -0.047 0.000 0.957 109 S CB 0.120 63.318 63.200 -0.004 0.000 0.773 109 S HN 0.583 nan 8.310 nan 0.000 0.507 110 D N 1.019 121.220 120.400 -0.333 0.000 2.363 110 D HA 0.165 4.806 4.640 0.001 0.000 0.220 110 D C 0.427 176.403 176.300 -0.540 0.000 0.994 110 D CA 0.067 53.832 54.000 -0.392 0.000 0.890 110 D CB -0.308 40.294 40.800 -0.330 0.000 0.906 110 D HN 0.353 nan 8.370 nan 0.000 0.530 111 L N 1.321 122.113 121.223 -0.718 0.000 2.456 111 L HA 0.150 4.490 4.340 0.001 0.000 0.272 111 L C -0.114 176.619 176.870 -0.229 0.000 1.189 111 L CA 0.299 54.832 54.840 -0.511 0.000 0.846 111 L CB 0.723 42.589 42.059 -0.321 0.000 1.111 111 L HN -0.314 nan 8.230 nan 0.000 0.475 112 E N 2.037 122.139 120.200 -0.163 0.000 2.218 112 E HA 0.419 4.769 4.350 0.001 0.000 0.263 112 E C -1.201 175.341 176.600 -0.098 0.000 0.879 112 E CA -0.346 55.999 56.400 -0.091 0.000 0.762 112 E CB 1.556 31.221 29.700 -0.059 0.000 1.166 112 E HN 0.633 nan 8.360 nan 0.000 0.415 113 T N 2.381 116.884 114.554 -0.085 0.000 2.767 113 T HA 0.470 4.820 4.350 0.001 0.000 0.288 113 T C -0.402 174.192 174.700 -0.177 0.000 0.963 113 T CA -0.430 61.560 62.100 -0.182 0.000 1.019 113 T CB 0.796 69.546 68.868 -0.198 0.000 0.923 113 T HN 0.105 nan 8.240 nan 0.000 0.468 114 V N 4.582 124.341 119.914 -0.259 0.000 2.495 114 V HA 0.540 4.660 4.120 0.001 0.000 0.298 114 V C -0.885 175.048 176.094 -0.269 0.000 1.031 114 V CA -0.835 61.413 62.300 -0.087 0.000 0.871 114 V CB 1.200 33.078 31.823 0.090 0.000 0.988 114 V HN 0.772 nan 8.190 nan 0.000 0.432 115 F N 4.794 124.793 119.950 0.081 0.000 2.458 115 F HA 0.627 5.155 4.527 0.001 0.000 0.336 115 F C 0.134 175.971 175.800 0.062 0.000 1.114 115 F CA -0.586 57.460 58.000 0.076 0.000 0.987 115 F CB 1.422 40.468 39.000 0.077 0.000 1.130 115 F HN 0.157 nan 8.300 nan 0.000 0.458 116 L N 4.181 125.532 121.223 0.214 0.000 2.344 116 L HA 0.491 4.831 4.340 0.001 0.000 0.272 116 L C -0.448 176.505 176.870 0.139 0.000 1.035 116 L CA -1.130 53.791 54.840 0.135 0.000 0.807 116 L CB 1.293 43.392 42.059 0.066 0.000 1.237 116 L HN 0.355 nan 8.230 nan 0.000 0.442 117 I N 1.845 122.469 120.570 0.090 0.000 2.371 117 I HA 0.235 4.405 4.170 0.001 0.000 0.290 117 I C 0.773 176.932 176.117 0.070 0.000 1.028 117 I CA -0.385 60.953 61.300 0.063 0.000 1.345 117 I CB 1.101 39.117 38.000 0.027 0.000 1.407 117 I HN 0.615 nan 8.210 nan 0.000 0.501 118 A N 5.479 128.344 122.820 0.074 0.000 2.498 118 A HA 0.288 4.608 4.320 0.001 0.000 0.239 118 A C 0.879 178.513 177.584 0.083 0.000 1.068 118 A CA -0.146 51.954 52.037 0.105 0.000 0.766 118 A CB -0.088 18.971 19.000 0.098 0.000 1.003 118 A HN 0.878 nan 8.150 nan 0.000 0.497 119 S N 1.710 117.490 115.700 0.134 0.000 2.576 119 S HA 0.091 4.562 4.470 0.001 0.000 0.272 119 S C 0.685 175.299 174.600 0.023 0.000 1.352 119 S CA 0.493 58.735 58.200 0.070 0.000 1.021 119 S CB 0.372 63.615 63.200 0.071 0.000 0.887 119 S HN 0.669 nan 8.310 nan 0.000 0.542 120 E N 1.422 121.622 120.200 -0.000 0.000 2.097 120 E HA -0.217 4.133 4.350 0.001 0.000 0.196 120 E C 1.973 178.594 176.600 0.034 0.000 1.000 120 E CA 1.969 58.389 56.400 0.033 0.000 0.804 120 E CB -0.312 29.419 29.700 0.052 0.000 0.740 120 E HN 0.914 nan 8.360 nan 0.000 0.454 121 K N -0.086 120.232 120.400 -0.137 0.000 2.211 121 K HA -0.084 4.236 4.320 0.001 0.000 0.203 121 K C 0.737 177.138 176.600 -0.333 0.000 1.050 121 K CA 1.166 57.281 56.287 -0.287 0.000 0.945 121 K CB -0.042 32.161 32.500 -0.496 0.000 0.732 121 K HN 0.087 nan 8.250 nan 0.000 0.451 122 F N 0.580 120.588 119.950 0.097 0.000 2.653 122 F HA 0.309 4.837 4.527 0.001 0.000 0.304 122 F C 1.845 177.637 175.800 -0.013 0.000 1.092 122 F CA -0.544 57.486 58.000 0.051 0.000 1.279 122 F CB 0.518 39.540 39.000 0.037 0.000 1.044 122 F HN 0.013 nan 8.300 nan 0.000 0.564 123 S N -0.624 115.111 115.700 0.057 0.000 2.522 123 S HA 0.010 4.481 4.470 0.001 0.000 0.227 123 S C 1.106 175.431 174.600 -0.458 0.000 0.986 123 S CA 0.909 58.968 58.200 -0.235 0.000 0.929 123 S CB -0.307 62.624 63.200 -0.449 0.000 0.769 123 S HN 0.309 nan 8.310 nan 0.000 0.529 124 F N 1.088 121.039 119.950 0.001 0.000 2.724 124 F HA 0.449 4.976 4.527 0.001 0.000 0.310 124 F C 0.293 176.018 175.800 -0.125 0.000 1.107 124 F CA -0.907 57.067 58.000 -0.044 0.000 1.218 124 F CB 0.141 39.119 39.000 -0.037 0.000 1.042 124 F HN 0.108 nan 8.300 nan 0.000 0.540 125 I N -1.342 119.222 120.570 -0.011 0.000 2.793 125 I HA 0.882 5.053 4.170 0.001 0.000 0.313 125 I C 0.062 176.088 176.117 -0.151 0.000 0.998 125 I CA -0.665 60.503 61.300 -0.221 0.000 1.140 125 I CB 2.004 39.772 38.000 -0.387 0.000 1.327 125 I HN -0.050 nan 8.210 nan 0.000 0.491 126 S N 1.457 117.040 115.700 -0.195 0.000 2.588 126 S HA 0.362 4.833 4.470 0.001 0.000 0.269 126 S C 0.152 174.693 174.600 -0.097 0.000 1.157 126 S CA -0.403 57.731 58.200 -0.110 0.000 0.824 126 S CB 1.265 64.430 63.200 -0.057 0.000 1.126 126 S HN 0.649 nan 8.310 nan 0.000 0.464 127 S N 1.240 116.929 115.700 -0.019 0.000 2.383 127 S HA -0.105 4.365 4.470 0.001 0.000 0.229 127 S C 1.952 176.578 174.600 0.044 0.000 1.030 127 S CA 1.694 59.922 58.200 0.048 0.000 1.002 127 S CB -0.632 62.640 63.200 0.120 0.000 0.829 127 S HN 0.742 nan 8.310 nan 0.000 0.467 128 S N 1.131 116.842 115.700 0.019 0.000 2.359 128 S HA -0.091 4.379 4.470 0.001 0.000 0.224 128 S C 1.836 176.444 174.600 0.014 0.000 1.035 128 S CA 1.190 59.400 58.200 0.017 0.000 1.018 128 S CB -0.449 62.751 63.200 0.000 0.000 0.876 128 S HN 0.400 nan 8.310 nan 0.000 0.448 129 L N 1.530 122.731 121.223 -0.036 0.000 2.017 129 L HA -0.018 4.322 4.340 0.001 0.000 0.208 129 L C 2.262 179.136 176.870 0.007 0.000 1.073 129 L CA 1.668 56.467 54.840 -0.068 0.000 0.745 129 L CB -0.863 41.046 42.059 -0.250 0.000 0.894 129 L HN 0.184 nan 8.230 nan 0.000 0.432 130 V N -0.011 119.912 119.914 0.014 0.000 2.252 130 V HA -0.370 3.751 4.120 0.001 0.000 0.249 130 V C 2.661 178.875 176.094 0.200 0.000 1.056 130 V CA 2.380 64.797 62.300 0.195 0.000 1.022 130 V CB -0.645 31.285 31.823 0.179 0.000 0.641 130 V HN 0.490 nan 8.190 nan 0.000 0.445 131 K N -0.475 120.007 120.400 0.136 0.000 2.057 131 K HA -0.238 4.082 4.320 0.001 0.000 0.207 131 K C 2.232 178.884 176.600 0.086 0.000 1.049 131 K CA 1.781 58.132 56.287 0.106 0.000 0.931 131 K CB -0.191 32.354 32.500 0.074 0.000 0.714 131 K HN 0.589 nan 8.250 nan 0.000 0.440 132 E N 0.747 121.009 120.200 0.102 0.000 2.051 132 E HA -0.180 4.170 4.350 0.001 0.000 0.192 132 E C 1.892 178.631 176.600 0.233 0.000 0.991 132 E CA 1.241 57.723 56.400 0.137 0.000 0.799 132 E CB 0.143 29.938 29.700 0.159 0.000 0.748 132 E HN 0.009 nan 8.360 nan 0.000 0.449 133 V N 1.143 121.212 119.914 0.257 0.000 2.307 133 V HA -0.248 3.872 4.120 0.001 0.000 0.245 133 V C 2.452 178.687 176.094 0.235 0.000 1.045 133 V CA 1.804 64.286 62.300 0.304 0.000 1.024 133 V CB -0.771 31.302 31.823 0.416 0.000 0.651 133 V HN 0.480 nan 8.190 nan 0.000 0.449 134 A N -0.266 122.667 122.820 0.188 0.000 1.902 134 A HA -0.162 4.159 4.320 0.001 0.000 0.217 134 A C 2.187 179.809 177.584 0.064 0.000 1.181 134 A CA 1.743 53.855 52.037 0.125 0.000 0.623 134 A CB -0.597 18.477 19.000 0.124 0.000 0.818 134 A HN 0.505 nan 8.150 nan 0.000 0.443 135 L N -2.133 119.090 121.223 0.000 0.000 2.191 135 L HA -0.176 4.164 4.340 0.001 0.000 0.212 135 L C 1.608 178.345 176.870 -0.223 0.000 1.103 135 L CA 0.951 55.702 54.840 -0.147 0.000 0.769 135 L CB -0.363 41.543 42.059 -0.255 0.000 0.908 135 L HN 0.500 nan 8.230 nan 0.000 0.438 136 Y N -0.496 119.829 120.300 0.042 0.000 2.493 136 Y HA 0.277 4.828 4.550 0.001 0.000 0.275 136 Y C 1.653 177.573 175.900 0.033 0.000 1.183 136 Y CA 0.183 58.304 58.100 0.035 0.000 1.258 136 Y CB 0.114 38.597 38.460 0.038 0.000 1.108 136 Y HN 0.179 nan 8.280 nan 0.000 0.521 137 G N -0.116 108.768 108.800 0.140 0.000 2.136 137 G HA2 -0.229 3.732 3.960 0.001 0.000 0.242 137 G HA3 -0.229 3.732 3.960 0.001 0.000 0.242 137 G C 0.677 175.629 174.900 0.086 0.000 0.989 137 G CA -0.054 45.102 45.100 0.094 0.000 0.682 137 G HN 0.728 nan 8.290 nan 0.000 0.522 138 G N -0.752 108.115 108.800 0.112 0.000 2.572 138 G HA2 0.455 4.415 3.960 0.001 0.000 0.261 138 G HA3 0.455 4.415 3.960 0.001 0.000 0.261 138 G C -0.321 174.598 174.900 0.031 0.000 1.197 138 G CA 0.167 45.312 45.100 0.074 0.000 0.870 138 G HN 0.236 nan 8.290 nan 0.000 0.548 139 D N 0.364 120.742 120.400 -0.036 0.000 2.339 139 D HA 0.091 4.732 4.640 0.001 0.000 0.256 139 D C 1.204 177.379 176.300 -0.210 0.000 1.214 139 D CA -0.280 53.663 54.000 -0.095 0.000 0.877 139 D CB 1.436 42.164 40.800 -0.119 0.000 1.111 139 D HN 0.153 nan 8.370 nan 0.000 0.478 140 V N 1.491 121.333 119.914 -0.119 0.000 3.214 140 V HA 0.120 4.241 4.120 0.001 0.000 0.330 140 V C 1.566 177.596 176.094 -0.107 0.000 1.403 140 V CA -0.212 62.017 62.300 -0.118 0.000 1.143 140 V CB 0.005 31.962 31.823 0.225 0.000 1.098 140 V HN 0.372 nan 8.190 nan 0.000 0.463 141 T N 1.082 115.548 114.554 -0.147 0.000 2.803 141 T HA -0.142 4.208 4.350 0.001 0.000 0.269 141 T C 1.536 176.193 174.700 -0.071 0.000 1.052 141 T CA 2.347 64.402 62.100 -0.076 0.000 1.136 141 T CB -0.109 68.714 68.868 -0.076 0.000 0.864 141 T HN 0.594 nan 8.240 nan 0.000 0.467 142 E N -0.772 119.303 120.200 -0.208 0.000 2.502 142 E HA 0.035 4.385 4.350 0.001 0.000 0.194 142 E C 0.978 177.648 176.600 0.116 0.000 1.062 142 E CA 0.330 56.657 56.400 -0.121 0.000 0.867 142 E CB 0.115 29.661 29.700 -0.256 0.000 0.888 142 E HN 0.573 nan 8.360 nan 0.000 0.510 143 W N -0.508 120.866 121.300 0.124 0.000 2.865 143 W HA 0.295 4.955 4.660 0.001 0.000 0.300 143 W C 0.076 176.628 176.519 0.056 0.000 1.096 143 W CA -0.063 57.364 57.345 0.136 0.000 1.524 143 W CB 0.082 29.608 29.460 0.109 0.000 0.991 143 W HN -0.207 nan 8.180 nan 0.000 0.571 144 V N -2.086 117.974 119.914 0.244 0.000 3.007 144 V HA 0.671 4.792 4.120 0.001 0.000 0.311 144 V C -2.708 173.438 176.094 0.086 0.000 1.120 144 V CA -3.228 59.154 62.300 0.136 0.000 0.980 144 V CB 1.585 33.494 31.823 0.145 0.000 1.033 144 V HN -0.395 nan 8.190 nan 0.000 0.429 145 P HA 0.268 nan 4.420 nan 0.000 0.270 145 P C -2.105 175.215 177.300 0.032 0.000 1.223 145 P CA -1.254 61.866 63.100 0.034 0.000 0.785 145 P CB 0.077 31.786 31.700 0.013 0.000 0.923 146 P HA -0.179 nan 4.420 nan 0.000 0.216 146 P C 0.984 178.295 177.300 0.019 0.000 1.150 146 P CA 1.622 64.735 63.100 0.022 0.000 0.837 146 P CB 0.068 31.778 31.700 0.016 0.000 0.786 147 E N -0.135 120.070 120.200 0.009 0.000 2.097 147 E HA -0.131 4.220 4.350 0.001 0.000 0.196 147 E C 2.112 178.709 176.600 -0.004 0.000 1.000 147 E CA 1.212 57.611 56.400 -0.002 0.000 0.804 147 E CB -1.012 28.677 29.700 -0.018 0.000 0.740 147 E HN 0.088 nan 8.360 nan 0.000 0.454 148 V N 0.604 120.517 119.914 -0.001 0.000 2.407 148 V HA -0.166 3.955 4.120 0.001 0.000 0.245 148 V C 2.172 178.303 176.094 0.061 0.000 1.041 148 V CA 1.485 63.785 62.300 0.001 0.000 1.040 148 V CB -0.688 31.142 31.823 0.011 0.000 0.671 148 V HN 0.354 nan 8.190 nan 0.000 0.455 149 A N 0.390 123.249 122.820 0.064 0.000 1.883 149 A HA -0.262 4.059 4.320 0.001 0.000 0.217 149 A C 2.365 179.993 177.584 0.074 0.000 1.186 149 A CA 2.077 54.158 52.037 0.074 0.000 0.624 149 A CB -0.502 18.528 19.000 0.051 0.000 0.822 149 A HN 0.512 nan 8.150 nan 0.000 0.444 150 R N -0.581 119.953 120.500 0.057 0.000 2.083 150 R HA -0.098 4.243 4.340 0.001 0.000 0.237 150 R C 2.525 178.877 176.300 0.087 0.000 1.137 150 R CA 1.343 57.478 56.100 0.057 0.000 0.951 150 R CB -0.556 29.768 30.300 0.040 0.000 0.851 150 R HN 0.513 nan 8.270 nan 0.000 0.434 151 A N 1.177 124.058 122.820 0.101 0.000 1.908 151 A HA -0.150 4.171 4.320 0.001 0.000 0.218 151 A C 2.197 179.973 177.584 0.320 0.000 1.181 151 A CA 1.266 53.414 52.037 0.184 0.000 0.627 151 A CB -0.567 18.476 19.000 0.072 0.000 0.818 151 A HN 0.193 nan 8.150 nan 0.000 0.445 152 L N -0.391 121.005 121.223 0.288 0.000 2.056 152 L HA -0.222 4.118 4.340 0.001 0.000 0.207 152 L C 2.544 179.490 176.870 0.126 0.000 1.078 152 L CA 1.798 56.791 54.840 0.255 0.000 0.749 152 L CB -0.640 41.544 42.059 0.207 0.000 0.901 152 L HN 0.733 nan 8.230 nan 0.000 0.433 153 N N 0.045 118.806 118.700 0.102 0.000 2.120 153 N HA -0.247 4.493 4.740 0.001 0.000 0.188 153 N C 1.675 177.215 175.510 0.049 0.000 1.024 153 N CA 1.594 54.681 53.050 0.063 0.000 0.852 153 N CB -0.004 38.516 38.487 0.054 0.000 1.003 153 N HN 0.294 nan 8.380 nan 0.000 0.424 154 E N -0.029 120.211 120.200 0.066 0.000 2.031 154 E HA -0.188 4.162 4.350 0.001 0.000 0.193 154 E C 1.903 178.519 176.600 0.027 0.000 0.994 154 E CA 1.106 57.537 56.400 0.051 0.000 0.800 154 E CB -0.077 29.665 29.700 0.071 0.000 0.752 154 E HN 0.242 nan 8.360 nan 0.000 0.447 155 K N 0.910 121.325 120.400 0.025 0.000 2.160 155 K HA -0.167 4.154 4.320 0.001 0.000 0.206 155 K C 1.953 178.509 176.600 -0.073 0.000 1.047 155 K CA 0.792 57.038 56.287 -0.068 0.000 0.930 155 K CB -0.254 32.110 32.500 -0.226 0.000 0.720 155 K HN 0.123 nan 8.250 nan 0.000 0.450 156 L N -0.467 120.732 121.223 -0.040 0.000 2.465 156 L HA -0.021 4.319 4.340 0.001 0.000 0.224 156 L C 1.206 178.058 176.870 -0.030 0.000 1.145 156 L CA 1.437 56.252 54.840 -0.041 0.000 0.834 156 L CB 0.030 42.077 42.059 -0.020 0.000 0.944 156 L HN 0.022 nan 8.230 nan 0.000 0.451 157 K N -0.438 119.951 120.400 -0.018 0.000 2.161 157 K HA 0.139 4.459 4.320 0.001 0.000 0.205 157 K C 0.680 177.269 176.600 -0.018 0.000 1.035 157 K CA -0.027 56.253 56.287 -0.012 0.000 0.970 157 K CB -0.089 32.411 32.500 0.000 0.000 0.866 157 K HN 0.321 nan 8.250 nan 0.000 0.461 158 E N 0.000 120.189 120.200 -0.018 0.000 2.725 158 E HA 0.000 4.350 4.350 0.001 0.000 0.291 158 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 158 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440