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_F 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 ALNEKLK 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 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.706 32.600 0.176 0.000 1.302 2 K N 2.472 122.928 120.400 0.093 0.000 2.118 2 K HA 0.879 5.200 4.320 0.002 0.000 0.267 2 K C -0.731 175.784 176.600 -0.142 0.000 0.991 2 K CA -0.495 55.800 56.287 0.014 0.000 0.916 2 K CB 1.928 34.431 32.500 0.005 0.000 1.041 2 K HN 0.665 nan 8.250 nan 0.000 0.455 3 A N 1.713 124.354 122.820 -0.299 0.000 2.515 3 A HA 0.603 4.924 4.320 0.002 0.000 0.296 3 A C -1.201 176.234 177.584 -0.247 0.000 1.094 3 A CA -0.718 51.022 52.037 -0.495 0.000 0.718 3 A CB 1.572 19.773 19.000 -1.331 0.000 1.307 3 A HN 0.388 nan 8.150 nan 0.000 0.408 4 V N 1.376 121.185 119.914 -0.175 0.000 2.435 4 V HA 0.363 4.484 4.120 0.002 0.000 0.290 4 V C -1.250 174.840 176.094 -0.006 0.000 1.030 4 V CA -0.344 61.915 62.300 -0.068 0.000 0.881 4 V CB 1.493 33.298 31.823 -0.030 0.000 0.983 4 V HN 0.766 nan 8.190 nan 0.000 0.445 5 Y N 8.605 128.838 120.300 -0.110 0.000 2.587 5 Y HA 0.566 5.117 4.550 0.002 0.000 0.328 5 Y C -2.554 173.383 175.900 0.062 0.000 0.980 5 Y CA -3.459 54.618 58.100 -0.038 0.000 1.272 5 Y CB 1.378 39.834 38.460 -0.007 0.000 1.094 5 Y HN 0.434 nan 8.280 nan 0.000 0.503 6 P HA 0.647 nan 4.420 nan 0.000 0.290 6 P C -0.456 176.628 177.300 -0.360 0.000 1.275 6 P CA -0.098 62.925 63.100 -0.128 0.000 0.841 6 P CB 2.593 34.229 31.700 -0.106 0.000 1.042 7 G N 0.016 108.542 108.800 -0.457 0.000 2.451 7 G HA2 0.243 4.204 3.960 0.002 0.000 0.292 7 G HA3 0.243 4.204 3.960 0.002 0.000 0.292 7 G C 0.347 174.780 174.900 -0.779 0.000 1.427 7 G CA -0.335 44.173 45.100 -0.987 0.000 0.792 7 G HN 0.216 nan 8.290 nan 0.000 0.498 8 S N -0.775 114.528 115.700 -0.662 0.000 2.406 8 S HA 0.078 4.549 4.470 0.002 0.000 0.228 8 S C 0.862 175.322 174.600 -0.233 0.000 1.020 8 S CA 0.861 58.869 58.200 -0.321 0.000 0.965 8 S CB -0.471 62.618 63.200 -0.185 0.000 0.798 8 S HN 0.885 nan 8.310 nan 0.000 0.488 9 F N 1.549 121.378 119.950 -0.202 0.000 2.694 9 F HA -0.188 4.341 4.527 0.003 0.000 0.215 9 F C 0.134 175.919 175.800 -0.026 0.000 1.032 9 F CA 0.241 58.136 58.000 -0.175 0.000 0.871 9 F CB -1.759 37.097 39.000 -0.240 0.000 0.776 9 F HN 0.115 nan 8.300 nan 0.000 0.850 10 D N 1.076 121.563 120.400 0.145 0.000 2.502 10 D HA 0.322 4.963 4.640 0.002 0.000 0.301 10 D C -2.492 173.974 176.300 0.276 0.000 1.202 10 D CA -1.705 52.432 54.000 0.229 0.000 0.878 10 D CB 1.208 42.107 40.800 0.164 0.000 1.062 10 D HN 0.060 nan 8.370 nan 0.000 0.499 11 P HA 0.361 nan 4.420 nan 0.000 0.289 11 P C 0.052 177.494 177.300 0.237 0.000 1.300 11 P CA -0.880 62.325 63.100 0.175 0.000 0.828 11 P CB 1.459 33.209 31.700 0.084 0.000 1.235 12 I N 0.622 121.318 120.570 0.210 0.000 2.648 12 I HA 0.111 4.282 4.170 0.002 0.000 0.284 12 I C 0.517 176.774 176.117 0.234 0.000 1.153 12 I CA 0.446 61.972 61.300 0.376 0.000 1.426 12 I CB 0.628 38.728 38.000 0.167 0.000 1.381 12 I HN 0.458 nan 8.210 nan 0.000 0.571 13 T N 4.108 118.771 114.554 0.182 0.000 2.938 13 T HA 0.370 4.721 4.350 0.002 0.000 0.285 13 T C 1.107 175.705 174.700 -0.169 0.000 1.028 13 T CA -0.866 61.186 62.100 -0.080 0.000 1.005 13 T CB 1.351 70.053 68.868 -0.278 0.000 1.157 13 T HN 0.582 nan 8.240 nan 0.000 0.550 14 L N 0.525 121.593 121.223 -0.258 0.000 2.191 14 L HA 0.107 4.448 4.340 0.002 0.000 0.212 14 L C 2.877 179.168 176.870 -0.964 0.000 1.103 14 L CA 1.410 55.974 54.840 -0.460 0.000 0.769 14 L CB -0.913 40.947 42.059 -0.332 0.000 0.908 14 L HN 1.020 nan 8.230 nan 0.000 0.438 15 G N -0.887 107.272 108.800 -1.069 0.000 2.418 15 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 15 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 15 G C 1.216 175.978 174.900 -0.230 0.000 1.158 15 G CA 0.693 45.331 45.100 -0.770 0.000 0.771 15 G HN 0.469 nan 8.290 nan 0.000 0.545 16 H N -0.581 118.472 119.070 -0.027 0.000 2.389 16 H HA 0.018 4.575 4.556 0.001 0.000 0.299 16 H C 2.714 178.126 175.328 0.140 0.000 1.081 16 H CA 0.632 56.808 56.048 0.213 0.000 1.345 16 H CB 0.170 30.130 29.762 0.329 0.000 1.393 16 H HN 0.215 nan 8.280 nan 0.000 0.520 17 V N 0.924 120.904 119.914 0.110 0.000 2.407 17 V HA -0.242 3.879 4.120 0.002 0.000 0.248 17 V C 1.987 178.091 176.094 0.017 0.000 1.055 17 V CA 2.058 64.380 62.300 0.037 0.000 1.049 17 V CB -0.342 31.470 31.823 -0.018 0.000 0.662 17 V HN 0.452 nan 8.190 nan 0.000 0.455 18 D N 0.010 120.394 120.400 -0.027 0.000 2.117 18 D HA -0.161 4.480 4.640 0.002 0.000 0.197 18 D C 2.003 178.323 176.300 0.034 0.000 0.987 18 D CA 1.229 55.248 54.000 0.032 0.000 0.829 18 D CB -0.073 40.782 40.800 0.092 0.000 0.961 18 D HN 0.264 nan 8.370 nan 0.000 0.460 19 I N 0.509 121.095 120.570 0.025 0.000 2.226 19 I HA -0.208 3.963 4.170 0.002 0.000 0.245 19 I C 2.447 178.472 176.117 -0.155 0.000 1.100 19 I CA 0.807 62.065 61.300 -0.071 0.000 1.374 19 I CB -0.826 37.097 38.000 -0.129 0.000 1.057 19 I HN 0.178 nan 8.210 nan 0.000 0.413 20 I N 0.921 121.438 120.570 -0.088 0.000 2.163 20 I HA -0.333 3.838 4.170 0.002 0.000 0.243 20 I C 2.523 178.626 176.117 -0.022 0.000 1.085 20 I CA 1.603 62.871 61.300 -0.054 0.000 1.347 20 I CB -0.313 37.711 38.000 0.041 0.000 1.044 20 I HN 0.156 nan 8.210 nan 0.000 0.408 21 K N 0.275 120.674 120.400 -0.002 0.000 2.057 21 K HA -0.153 4.168 4.320 0.002 0.000 0.207 21 K C 2.243 178.846 176.600 0.004 0.000 1.049 21 K CA 1.355 57.647 56.287 0.008 0.000 0.931 21 K CB -0.118 32.393 32.500 0.019 0.000 0.714 21 K HN 0.227 nan 8.250 nan 0.000 0.440 22 R N 0.019 120.518 120.500 -0.001 0.000 2.090 22 R HA 0.003 4.344 4.340 0.002 0.000 0.228 22 R C 2.337 178.631 176.300 -0.010 0.000 1.110 22 R CA 1.090 57.188 56.100 -0.004 0.000 0.973 22 R CB -0.258 30.044 30.300 0.003 0.000 0.869 22 R HN 0.163 nan 8.270 nan 0.000 0.440 23 A N 1.124 123.941 122.820 -0.006 0.000 1.972 23 A HA -0.117 4.204 4.320 0.002 0.000 0.219 23 A C 2.050 179.705 177.584 0.118 0.000 1.169 23 A CA 1.129 53.215 52.037 0.082 0.000 0.635 23 A CB -0.484 18.558 19.000 0.070 0.000 0.810 23 A HN 0.198 nan 8.150 nan 0.000 0.446 24 L N -0.240 121.019 121.223 0.061 0.000 2.456 24 L HA -0.092 4.249 4.340 0.002 0.000 0.224 24 L C 2.362 179.237 176.870 0.008 0.000 1.148 24 L CA 0.853 55.725 54.840 0.054 0.000 0.825 24 L CB -0.181 41.897 42.059 0.032 0.000 0.937 24 L HN 0.277 nan 8.230 nan 0.000 0.450 25 S N -0.396 115.291 115.700 -0.021 0.000 2.481 25 S HA 0.050 4.521 4.470 0.002 0.000 0.231 25 S C 1.765 176.297 174.600 -0.113 0.000 0.996 25 S CA 0.836 59.005 58.200 -0.052 0.000 0.942 25 S CB 0.080 63.253 63.200 -0.046 0.000 0.768 25 S HN 0.372 nan 8.310 nan 0.000 0.520 26 I N -1.340 119.110 120.570 -0.200 0.000 3.443 26 I HA 0.214 4.385 4.170 0.002 0.000 0.277 26 I C -0.514 175.306 176.117 -0.494 0.000 1.169 26 I CA 0.372 61.413 61.300 -0.431 0.000 1.419 26 I CB 0.186 37.731 38.000 -0.758 0.000 1.331 26 I HN 0.102 nan 8.210 nan 0.000 0.458 27 F N 2.783 122.719 119.950 -0.024 0.000 2.415 27 F HA 0.151 4.679 4.527 0.002 0.000 0.348 27 F C 1.447 177.237 175.800 -0.016 0.000 1.119 27 F CA -1.238 56.751 58.000 -0.020 0.000 1.069 27 F CB 0.577 39.563 39.000 -0.024 0.000 1.124 27 F HN 0.049 nan 8.300 nan 0.000 0.472 28 D N 1.356 121.845 120.400 0.148 0.000 2.224 28 D HA -0.152 4.489 4.640 0.002 0.000 0.205 28 D C 0.180 176.528 176.300 0.081 0.000 0.965 28 D CA 0.884 54.934 54.000 0.083 0.000 0.852 28 D CB 0.262 41.094 40.800 0.054 0.000 0.947 28 D HN 0.653 nan 8.370 nan 0.000 0.494 29 E N -0.383 119.877 120.200 0.099 0.000 2.234 29 E HA 0.477 4.828 4.350 0.002 0.000 0.266 29 E C -1.862 174.764 176.600 0.045 0.000 0.877 29 E CA -0.974 55.459 56.400 0.056 0.000 0.758 29 E CB 1.720 31.439 29.700 0.032 0.000 1.170 29 E HN 0.072 nan 8.360 nan 0.000 0.415 30 L N 4.960 126.196 121.223 0.022 0.000 2.381 30 L HA 0.482 4.823 4.340 0.002 0.000 0.274 30 L C -1.673 175.184 176.870 -0.021 0.000 0.988 30 L CA -0.787 54.049 54.840 -0.007 0.000 0.824 30 L CB 1.964 44.035 42.059 0.020 0.000 1.263 30 L HN 0.491 nan 8.230 nan 0.000 0.410 31 V N 5.882 125.774 119.914 -0.036 0.000 2.333 31 V HA 0.348 4.469 4.120 0.002 0.000 0.274 31 V C -0.128 175.931 176.094 -0.059 0.000 1.028 31 V CA -0.726 61.544 62.300 -0.050 0.000 0.851 31 V CB 1.410 33.211 31.823 -0.037 0.000 1.000 31 V HN 0.494 nan 8.190 nan 0.000 0.456 32 V N 6.845 126.700 119.914 -0.097 0.000 2.389 32 V HA 0.260 4.381 4.120 0.002 0.000 0.264 32 V C -0.073 175.891 176.094 -0.218 0.000 1.049 32 V CA -0.220 61.976 62.300 -0.174 0.000 0.932 32 V CB 1.137 32.775 31.823 -0.308 0.000 1.011 32 V HN 0.618 nan 8.190 nan 0.000 0.475 33 L N 7.278 128.406 121.223 -0.159 0.000 2.276 33 L HA 0.489 4.830 4.340 0.002 0.000 0.286 33 L C -0.097 176.748 176.870 -0.043 0.000 1.024 33 L CA 0.069 54.785 54.840 -0.206 0.000 0.826 33 L CB 1.609 43.455 42.059 -0.354 0.000 1.211 33 L HN 0.447 nan 8.230 nan 0.000 0.422 34 V N 4.619 124.501 119.914 -0.053 0.000 2.415 34 V HA 0.338 4.459 4.120 0.002 0.000 0.267 34 V C 0.437 176.498 176.094 -0.055 0.000 1.042 34 V CA -0.004 62.321 62.300 0.042 0.000 1.000 34 V CB 0.267 32.103 31.823 0.021 0.000 1.015 34 V HN 0.840 nan 8.190 nan 0.000 0.478 35 T N 4.336 118.855 114.554 -0.057 0.000 2.863 35 T HA 0.320 4.671 4.350 0.002 0.000 0.285 35 T C -0.241 174.425 174.700 -0.056 0.000 1.009 35 T CA -0.536 61.524 62.100 -0.067 0.000 0.989 35 T CB 1.891 70.723 68.868 -0.060 0.000 1.004 35 T HN 0.798 nan 8.240 nan 0.000 0.455 36 E N 2.582 122.759 120.200 -0.038 0.000 2.324 36 E HA 0.059 4.410 4.350 0.002 0.000 0.271 36 E C -0.337 176.255 176.600 -0.013 0.000 1.028 36 E CA -0.372 56.021 56.400 -0.011 0.000 0.890 36 E CB 0.399 30.107 29.700 0.014 0.000 1.004 36 E HN 0.359 nan 8.360 nan 0.000 0.431 37 N N 6.201 124.892 118.700 -0.014 0.000 2.485 37 N HA 0.154 4.895 4.740 0.002 0.000 0.243 37 N C -1.927 173.583 175.510 -0.000 0.000 0.987 37 N CA -2.100 50.948 53.050 -0.004 0.000 0.940 37 N CB 1.380 39.858 38.487 -0.015 0.000 1.122 37 N HN 0.377 nan 8.380 nan 0.000 0.509 38 P HA -0.011 nan 4.420 nan 0.000 0.230 38 P C 0.376 177.673 177.300 -0.005 0.000 1.158 38 P CA 0.754 63.856 63.100 0.003 0.000 0.769 38 P CB 0.461 32.166 31.700 0.008 0.000 0.807 39 R N -0.272 120.222 120.500 -0.010 0.000 2.359 39 R HA 0.221 4.562 4.340 0.002 0.000 0.231 39 R C 0.444 176.722 176.300 -0.037 0.000 0.913 39 R CA 0.160 56.243 56.100 -0.028 0.000 1.075 39 R CB 0.265 30.536 30.300 -0.049 0.000 1.087 39 R HN 0.236 nan 8.270 nan 0.000 0.515 40 K N 1.113 121.497 120.400 -0.026 0.000 2.371 40 K HA 0.243 4.564 4.320 0.002 0.000 0.251 40 K C -0.900 175.690 176.600 -0.017 0.000 0.934 40 K CA -0.783 55.489 56.287 -0.025 0.000 0.798 40 K CB 2.657 35.141 32.500 -0.026 0.000 1.204 40 K HN -0.199 nan 8.250 nan 0.000 0.427 41 K N 2.709 123.099 120.400 -0.017 0.000 2.253 41 K HA 0.214 4.535 4.320 0.002 0.000 0.277 41 K C -0.187 176.404 176.600 -0.016 0.000 1.053 41 K CA -0.646 55.631 56.287 -0.016 0.000 0.892 41 K CB 0.325 32.812 32.500 -0.021 0.000 1.102 41 K HN 0.758 nan 8.250 nan 0.000 0.469 42 C N 3.193 122.489 119.300 -0.006 0.000 2.604 42 C HA 0.292 4.753 4.460 0.002 0.000 0.396 42 C C 1.702 176.671 174.990 -0.034 0.000 1.282 42 C CA -0.828 58.194 59.018 0.007 0.000 2.292 42 C CB 0.144 27.910 27.740 0.042 0.000 2.633 42 C HN 1.173 nan 8.230 nan 0.000 0.620 43 M N 0.908 120.470 119.600 -0.064 0.000 2.248 43 M HA 0.297 4.778 4.480 0.002 0.000 0.265 43 M C -0.344 175.737 176.300 -0.366 0.000 1.079 43 M CA 1.313 56.456 55.300 -0.261 0.000 1.150 43 M CB 0.046 32.405 32.600 -0.401 0.000 1.366 43 M HN 0.715 nan 8.290 nan 0.000 0.433 44 F N 0.837 120.798 119.950 0.017 0.000 2.492 44 F HA 0.358 4.887 4.527 0.003 0.000 0.327 44 F C 0.852 176.663 175.800 0.020 0.000 1.079 44 F CA -1.015 56.997 58.000 0.020 0.000 0.967 44 F CB 1.151 40.167 39.000 0.027 0.000 1.169 44 F HN 0.059 nan 8.300 nan 0.000 0.472 45 T N -0.440 114.242 114.554 0.213 0.000 2.802 45 T HA 0.169 4.520 4.350 0.002 0.000 0.305 45 T C 1.295 176.073 174.700 0.130 0.000 1.053 45 T CA -0.542 61.639 62.100 0.135 0.000 1.058 45 T CB 0.528 69.459 68.868 0.104 0.000 0.988 45 T HN 0.596 nan 8.240 nan 0.000 0.539 46 L N 0.113 121.397 121.223 0.102 0.000 2.079 46 L HA -0.090 4.251 4.340 0.002 0.000 0.210 46 L C 3.175 180.071 176.870 0.044 0.000 1.081 46 L CA 1.501 56.382 54.840 0.067 0.000 0.752 46 L CB -0.492 41.602 42.059 0.057 0.000 0.896 46 L HN 0.751 nan 8.230 nan 0.000 0.433 47 E N 0.096 120.331 120.200 0.058 0.000 2.107 47 E HA -0.180 4.171 4.350 0.002 0.000 0.191 47 E C 2.039 178.653 176.600 0.024 0.000 0.982 47 E CA 0.870 57.291 56.400 0.036 0.000 0.809 47 E CB 0.106 29.835 29.700 0.048 0.000 0.756 47 E HN 0.525 nan 8.360 nan 0.000 0.459 48 E N 0.248 120.480 120.200 0.053 0.000 2.085 48 E HA -0.187 4.164 4.350 0.002 0.000 0.194 48 E C 2.235 178.798 176.600 -0.061 0.000 0.994 48 E CA 0.997 57.416 56.400 0.033 0.000 0.801 48 E CB -0.048 29.744 29.700 0.152 0.000 0.743 48 E HN 0.111 nan 8.360 nan 0.000 0.453 49 R N 0.720 121.200 120.500 -0.033 0.000 2.075 49 R HA -0.119 4.222 4.340 0.002 0.000 0.232 49 R C 2.395 178.641 176.300 -0.089 0.000 1.126 49 R CA 1.305 57.357 56.100 -0.081 0.000 0.963 49 R CB -0.171 30.141 30.300 0.020 0.000 0.858 49 R HN 0.018 nan 8.270 nan 0.000 0.435 50 K N 1.423 121.785 120.400 -0.063 0.000 2.026 50 K HA -0.193 4.128 4.320 0.002 0.000 0.208 50 K C 1.775 178.324 176.600 -0.085 0.000 1.048 50 K CA 1.647 57.886 56.287 -0.081 0.000 0.929 50 K CB 0.091 32.557 32.500 -0.057 0.000 0.713 50 K HN -0.024 nan 8.250 nan 0.000 0.439 51 K N 0.595 120.955 120.400 -0.067 0.000 2.057 51 K HA -0.068 4.253 4.320 0.002 0.000 0.206 51 K C 2.148 178.699 176.600 -0.083 0.000 1.050 51 K CA 1.264 57.514 56.287 -0.061 0.000 0.935 51 K CB -0.112 32.364 32.500 -0.040 0.000 0.715 51 K HN 0.134 nan 8.250 nan 0.000 0.439 52 L N 0.863 122.016 121.223 -0.117 0.000 1.989 52 L HA -0.243 4.098 4.340 0.002 0.000 0.211 52 L C 2.266 179.064 176.870 -0.119 0.000 1.071 52 L CA 1.447 56.204 54.840 -0.138 0.000 0.749 52 L CB -0.315 41.610 42.059 -0.224 0.000 0.890 52 L HN 0.248 nan 8.230 nan 0.000 0.431 53 I N -0.545 119.942 120.570 -0.138 0.000 2.226 53 I HA -0.308 3.863 4.170 0.002 0.000 0.245 53 I C 2.359 178.404 176.117 -0.122 0.000 1.100 53 I CA 1.333 62.539 61.300 -0.157 0.000 1.374 53 I CB -0.316 37.539 38.000 -0.241 0.000 1.057 53 I HN 0.318 nan 8.210 nan 0.000 0.413 54 E N 0.678 120.817 120.200 -0.103 0.000 2.110 54 E HA -0.232 4.119 4.350 0.002 0.000 0.193 54 E C 2.067 178.632 176.600 -0.058 0.000 0.988 54 E CA 1.149 57.503 56.400 -0.075 0.000 0.804 54 E CB -0.035 29.628 29.700 -0.062 0.000 0.745 54 E HN 0.519 nan 8.360 nan 0.000 0.458 55 E N 0.250 120.416 120.200 -0.057 0.000 2.051 55 E HA -0.176 4.175 4.350 0.002 0.000 0.192 55 E C 2.216 178.791 176.600 -0.041 0.000 0.991 55 E CA 1.284 57.658 56.400 -0.044 0.000 0.799 55 E CB 0.015 29.689 29.700 -0.044 0.000 0.748 55 E HN 0.064 nan 8.360 nan 0.000 0.449 56 V N 1.281 121.164 119.914 -0.051 0.000 2.295 56 V HA -0.208 3.913 4.120 0.002 0.000 0.246 56 V C 1.977 178.049 176.094 -0.037 0.000 1.049 56 V CA 1.423 63.698 62.300 -0.042 0.000 1.024 56 V CB -0.311 31.483 31.823 -0.049 0.000 0.648 56 V HN 0.264 nan 8.190 nan 0.000 0.447 57 L N 0.899 122.092 121.223 -0.050 0.000 2.653 57 L HA 0.071 4.412 4.340 0.002 0.000 0.232 57 L C 2.347 179.198 176.870 -0.033 0.000 1.169 57 L CA 0.479 55.294 54.840 -0.042 0.000 0.951 57 L CB -0.522 41.501 42.059 -0.060 0.000 1.181 57 L HN 0.446 nan 8.230 nan 0.000 0.460 58 S N 0.407 116.089 115.700 -0.029 0.000 2.387 58 S HA -0.228 4.243 4.470 0.002 0.000 0.230 58 S C 1.008 175.598 174.600 -0.017 0.000 1.035 58 S CA 1.654 59.840 58.200 -0.024 0.000 1.014 58 S CB -0.499 62.689 63.200 -0.020 0.000 0.836 58 S HN 0.658 nan 8.310 nan 0.000 0.466 59 D N 0.159 120.551 120.400 -0.012 0.000 2.894 59 D HA 0.461 5.101 4.640 0.002 0.000 0.273 59 D C -0.672 175.624 176.300 -0.006 0.000 1.328 59 D CA -0.577 53.419 54.000 -0.008 0.000 0.845 59 D CB -0.079 40.718 40.800 -0.004 0.000 1.072 59 D HN 0.220 nan 8.370 nan 0.000 0.484 60 L N 1.330 122.548 121.223 -0.009 0.000 2.282 60 L HA 0.356 4.697 4.340 0.002 0.000 0.288 60 L C -0.361 176.505 176.870 -0.006 0.000 1.033 60 L CA -0.551 54.285 54.840 -0.006 0.000 0.807 60 L CB 1.150 43.203 42.059 -0.009 0.000 1.209 60 L HN 0.025 nan 8.230 nan 0.000 0.423 61 D N 2.985 123.384 120.400 -0.001 0.000 2.339 61 D HA 0.467 5.108 4.640 0.002 0.000 0.245 61 D C 1.050 177.352 176.300 0.004 0.000 1.115 61 D CA 0.880 54.880 54.000 0.001 0.000 0.917 61 D CB 1.399 42.201 40.800 0.003 0.000 1.192 61 D HN 0.788 nan 8.370 nan 0.000 0.428 62 G N 0.089 108.892 108.800 0.005 0.000 2.179 62 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 62 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 62 G C 0.145 175.049 174.900 0.008 0.000 0.977 62 G CA 0.364 45.471 45.100 0.011 0.000 0.641 62 G HN 0.466 nan 8.290 nan 0.000 0.533 63 V N 0.470 120.382 119.914 -0.004 0.000 2.483 63 V HA 0.690 4.811 4.120 0.002 0.000 0.295 63 V C 0.290 176.368 176.094 -0.027 0.000 1.035 63 V CA -0.779 61.512 62.300 -0.016 0.000 0.896 63 V CB 1.783 33.591 31.823 -0.025 0.000 0.986 63 V HN 0.271 nan 8.190 nan 0.000 0.447 64 K N 2.379 122.757 120.400 -0.036 0.000 2.318 64 K HA 0.793 5.114 4.320 0.002 0.000 0.249 64 K C -1.505 175.051 176.600 -0.074 0.000 0.942 64 K CA -0.761 55.499 56.287 -0.046 0.000 0.808 64 K CB 2.616 35.095 32.500 -0.034 0.000 1.189 64 K HN 0.479 nan 8.250 nan 0.000 0.428 65 V N 1.832 121.696 119.914 -0.083 0.000 2.459 65 V HA 0.373 4.494 4.120 0.002 0.000 0.295 65 V C -0.539 175.495 176.094 -0.099 0.000 1.029 65 V CA -0.632 61.596 62.300 -0.120 0.000 0.874 65 V CB 1.659 33.400 31.823 -0.136 0.000 0.985 65 V HN 0.777 nan 8.190 nan 0.000 0.438 66 D N 1.562 121.884 120.400 -0.131 0.000 2.610 66 D HA 0.717 5.357 4.640 0.002 0.000 0.271 66 D C -1.218 174.989 176.300 -0.155 0.000 1.174 66 D CA -0.154 53.779 54.000 -0.111 0.000 0.949 66 D CB 2.645 43.395 40.800 -0.084 0.000 1.430 66 D HN 0.507 nan 8.370 nan 0.000 0.467 67 V N -0.453 119.382 119.914 -0.132 0.000 2.769 67 V HA 0.831 4.952 4.120 0.002 0.000 0.312 67 V C -1.054 174.938 176.094 -0.169 0.000 1.061 67 V CA -0.595 61.603 62.300 -0.171 0.000 0.931 67 V CB 1.789 33.505 31.823 -0.177 0.000 1.010 67 V HN 0.684 nan 8.190 nan 0.000 0.433 68 H N 1.406 120.266 119.070 -0.350 0.000 2.856 68 H HA 0.580 5.137 4.556 0.002 0.000 0.355 68 H C -0.082 175.093 175.328 -0.255 0.000 1.079 68 H CA -0.500 55.386 56.048 -0.270 0.000 1.240 68 H CB 1.789 31.404 29.762 -0.245 0.000 1.701 68 H HN 0.797 nan 8.280 nan 0.000 0.527 69 H N 1.993 120.831 119.070 -0.387 0.000 2.595 69 H HA 0.241 4.798 4.556 0.002 0.000 0.265 69 H C 1.118 176.217 175.328 -0.381 0.000 0.953 69 H CA 0.824 56.701 56.048 -0.284 0.000 1.197 69 H CB 0.817 30.489 29.762 -0.150 0.000 1.438 69 H HN 0.640 nan 8.280 nan 0.000 0.531 70 G N 0.606 109.010 108.800 -0.661 0.000 3.039 70 G HA2 0.338 4.299 3.960 0.002 0.000 0.159 70 G HA3 0.338 4.299 3.960 0.002 0.000 0.159 70 G C -0.683 174.148 174.900 -0.114 0.000 1.284 70 G CA -0.668 44.248 45.100 -0.307 0.000 0.996 70 G HN 0.118 nan 8.290 nan 0.000 0.592 71 L N 0.811 122.092 121.223 0.097 0.000 2.462 71 L HA 0.183 4.524 4.340 0.002 0.000 0.272 71 L C 1.651 178.718 176.870 0.328 0.000 1.166 71 L CA -0.203 54.734 54.840 0.162 0.000 0.880 71 L CB 0.915 43.042 42.059 0.112 0.000 1.142 71 L HN 0.435 nan 8.230 nan 0.000 0.473 72 L N 5.819 127.179 121.223 0.228 0.000 2.013 72 L HA -0.189 4.152 4.340 0.002 0.000 0.212 72 L C 2.109 179.045 176.870 0.110 0.000 1.073 72 L CA 2.481 57.434 54.840 0.188 0.000 0.753 72 L CB -0.552 41.563 42.059 0.094 0.000 0.890 72 L HN 0.703 nan 8.230 nan 0.000 0.432 73 V N -3.779 116.191 119.914 0.093 0.000 2.759 73 V HA -0.178 3.943 4.120 0.002 0.000 0.256 73 V C 2.108 178.143 176.094 -0.098 0.000 1.080 73 V CA 1.765 64.087 62.300 0.037 0.000 1.101 73 V CB -1.089 30.784 31.823 0.084 0.000 0.698 73 V HN 0.363 nan 8.190 nan 0.000 0.477 74 D N -0.274 120.120 120.400 -0.011 0.000 2.117 74 D HA -0.151 4.490 4.640 0.002 0.000 0.197 74 D C 1.852 178.101 176.300 -0.085 0.000 0.987 74 D CA 1.842 55.821 54.000 -0.035 0.000 0.829 74 D CB -0.377 40.480 40.800 0.096 0.000 0.961 74 D HN 0.653 nan 8.370 nan 0.000 0.460 75 Y N 0.753 120.869 120.300 -0.307 0.000 2.128 75 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 75 Y C 1.992 177.837 175.900 -0.091 0.000 1.154 75 Y CA 1.209 59.087 58.100 -0.370 0.000 1.149 75 Y CB -0.214 37.756 38.460 -0.817 0.000 0.976 75 Y HN -0.105 nan 8.280 nan 0.000 0.505 76 L N 0.609 121.864 121.223 0.054 0.000 2.046 76 L HA -0.208 4.133 4.340 0.002 0.000 0.208 76 L C 2.306 179.110 176.870 -0.110 0.000 1.077 76 L CA 1.780 56.652 54.840 0.053 0.000 0.747 76 L CB -0.825 41.340 42.059 0.176 0.000 0.896 76 L HN 0.117 nan 8.230 nan 0.000 0.432 77 K N -0.533 119.663 120.400 -0.340 0.000 2.026 77 K HA -0.218 4.103 4.320 0.002 0.000 0.208 77 K C 2.169 178.620 176.600 -0.249 0.000 1.048 77 K CA 1.302 57.338 56.287 -0.419 0.000 0.929 77 K CB -0.189 32.010 32.500 -0.501 0.000 0.713 77 K HN 0.159 nan 8.250 nan 0.000 0.439 78 K N 0.501 120.736 120.400 -0.276 0.000 2.113 78 K HA -0.206 4.115 4.320 0.002 0.000 0.208 78 K C 1.186 177.506 176.600 -0.466 0.000 1.047 78 K CA 1.752 57.817 56.287 -0.369 0.000 0.928 78 K CB -0.036 32.180 32.500 -0.473 0.000 0.716 78 K HN 0.309 nan 8.250 nan 0.000 0.446 79 H N -1.973 116.921 119.070 -0.294 0.000 2.586 79 H HA 0.217 4.774 4.556 0.002 0.000 0.273 79 H C 0.609 175.863 175.328 -0.123 0.000 0.997 79 H CA 0.486 56.389 56.048 -0.241 0.000 1.177 79 H CB 1.180 30.729 29.762 -0.356 0.000 1.471 79 H HN 0.480 nan 8.280 nan 0.000 0.538 80 G N 1.156 109.949 108.800 -0.011 0.000 2.198 80 G HA2 -0.291 3.670 3.960 0.002 0.000 0.260 80 G HA3 -0.291 3.670 3.960 0.002 0.000 0.260 80 G C -0.021 174.924 174.900 0.076 0.000 1.025 80 G CA 0.175 45.294 45.100 0.032 0.000 0.769 80 G HN 0.361 nan 8.290 nan 0.000 0.507 81 I N -0.071 120.559 120.570 0.100 0.000 2.353 81 I HA 0.375 4.546 4.170 0.002 0.000 0.293 81 I C 1.175 177.393 176.117 0.170 0.000 0.992 81 I CA -0.607 60.752 61.300 0.097 0.000 1.268 81 I CB 1.468 39.512 38.000 0.073 0.000 1.387 81 I HN 0.244 nan 8.210 nan 0.000 0.478 82 K N 4.666 125.112 120.400 0.078 0.000 2.469 82 K HA 0.394 4.715 4.320 0.002 0.000 0.204 82 K C -0.761 175.794 176.600 -0.075 0.000 1.047 82 K CA -0.168 56.117 56.287 -0.003 0.000 1.072 82 K CB 0.642 33.102 32.500 -0.067 0.000 0.863 82 K HN 0.311 nan 8.250 nan 0.000 0.530 83 V N 1.991 121.860 119.914 -0.075 0.000 2.588 83 V HA 0.373 4.494 4.120 0.002 0.000 0.304 83 V C -1.144 174.840 176.094 -0.184 0.000 1.042 83 V CA -1.005 61.208 62.300 -0.145 0.000 0.877 83 V CB 1.961 33.656 31.823 -0.212 0.000 0.996 83 V HN 0.121 nan 8.190 nan 0.000 0.425 84 L N 4.944 126.066 121.223 -0.167 0.000 2.329 84 L HA 0.708 5.049 4.340 0.002 0.000 0.279 84 L C -0.316 176.420 176.870 -0.223 0.000 1.014 84 L CA -0.185 54.558 54.840 -0.162 0.000 0.814 84 L CB 2.014 43.998 42.059 -0.125 0.000 1.257 84 L HN 0.475 nan 8.230 nan 0.000 0.424 85 V N 5.024 124.827 119.914 -0.186 0.000 2.513 85 V HA 0.725 4.846 4.120 0.002 0.000 0.299 85 V C -0.042 176.001 176.094 -0.085 0.000 1.035 85 V CA -0.871 61.319 62.300 -0.184 0.000 0.889 85 V CB 1.788 33.503 31.823 -0.180 0.000 0.988 85 V HN 0.647 nan 8.190 nan 0.000 0.440 86 R N 1.815 122.170 120.500 -0.243 0.000 2.808 86 R HA 0.694 5.034 4.340 0.002 0.000 0.272 86 R C -0.185 176.170 176.300 0.090 0.000 0.995 86 R CA -0.615 55.462 56.100 -0.039 0.000 0.917 86 R CB 2.319 32.469 30.300 -0.250 0.000 1.217 86 R HN 0.888 nan 8.270 nan 0.000 0.471 87 G N 0.838 109.797 108.800 0.264 0.000 2.400 87 G HA2 0.624 4.585 3.960 0.002 0.000 0.333 87 G HA3 0.624 4.585 3.960 0.002 0.000 0.333 87 G C -0.838 174.239 174.900 0.295 0.000 1.143 87 G CA -0.582 44.669 45.100 0.251 0.000 0.914 87 G HN 0.246 nan 8.290 nan 0.000 0.480 88 L N 1.779 123.140 121.223 0.231 0.000 2.325 88 L HA 0.538 4.879 4.340 0.002 0.000 0.281 88 L C 0.313 177.221 176.870 0.064 0.000 1.004 88 L CA -0.665 54.269 54.840 0.157 0.000 0.823 88 L CB 1.799 43.929 42.059 0.118 0.000 1.236 88 L HN 0.480 nan 8.230 nan 0.000 0.415 89 R N 1.287 121.800 120.500 0.021 0.000 2.856 89 R HA 0.570 4.911 4.340 0.002 0.000 0.258 89 R C 0.856 177.057 176.300 -0.164 0.000 1.066 89 R CA -0.448 55.603 56.100 -0.082 0.000 1.045 89 R CB 1.516 31.772 30.300 -0.073 0.000 1.178 89 R HN 0.703 nan 8.270 nan 0.000 0.499 90 A N 0.787 123.396 122.820 -0.351 0.000 1.978 90 A HA -0.135 4.186 4.320 0.002 0.000 0.220 90 A C 1.630 179.078 177.584 -0.227 0.000 1.170 90 A CA 2.031 53.836 52.037 -0.386 0.000 0.636 90 A CB -0.556 17.942 19.000 -0.838 0.000 0.810 90 A HN 0.480 nan 8.150 nan 0.000 0.448 91 V N -3.318 116.472 119.914 -0.207 0.000 3.649 91 V HA 0.145 4.266 4.120 0.002 0.000 0.275 91 V C 0.715 176.804 176.094 -0.008 0.000 1.281 91 V CA 0.379 62.640 62.300 -0.064 0.000 1.143 91 V CB -1.297 30.508 31.823 -0.031 0.000 0.892 91 V HN 0.227 nan 8.190 nan 0.000 0.441 92 T N 2.487 117.043 114.554 0.003 0.000 2.916 92 T HA 0.068 4.419 4.350 0.002 0.000 0.303 92 T C 0.040 174.806 174.700 0.109 0.000 1.025 92 T CA 0.472 62.619 62.100 0.078 0.000 1.142 92 T CB 0.573 69.499 68.868 0.096 0.000 0.947 92 T HN 0.525 nan 8.240 nan 0.000 0.544 93 D N 2.160 122.651 120.400 0.151 0.000 2.367 93 D HA -0.006 4.635 4.640 0.002 0.000 0.255 93 D C 0.682 177.121 176.300 0.231 0.000 1.300 93 D CA -0.203 53.904 54.000 0.178 0.000 0.959 93 D CB 0.070 40.966 40.800 0.159 0.000 1.064 93 D HN 0.580 nan 8.370 nan 0.000 0.509 94 Y N 3.936 124.258 120.300 0.037 0.000 2.181 94 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 94 Y C 1.492 177.379 175.900 -0.022 0.000 1.146 94 Y CA 1.750 59.833 58.100 -0.027 0.000 1.164 94 Y CB 0.223 38.651 38.460 -0.053 0.000 0.982 94 Y HN 0.364 nan 8.280 nan 0.000 0.515 95 E N -1.213 118.954 120.200 -0.054 0.000 2.208 95 E HA -0.161 4.190 4.350 0.002 0.000 0.193 95 E C 1.815 178.392 176.600 -0.039 0.000 0.988 95 E CA 1.137 57.457 56.400 -0.133 0.000 0.828 95 E CB -0.639 29.055 29.700 -0.011 0.000 0.763 95 E HN 0.660 nan 8.360 nan 0.000 0.478 96 Y N 1.837 122.097 120.300 -0.068 0.000 2.163 96 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 96 Y C 1.813 177.696 175.900 -0.029 0.000 1.136 96 Y CA 1.447 59.527 58.100 -0.034 0.000 1.147 96 Y CB 0.032 38.489 38.460 -0.004 0.000 0.987 96 Y HN -0.095 nan 8.280 nan 0.000 0.509 97 E N 0.578 120.627 120.200 -0.252 0.000 2.077 97 E HA -0.180 4.171 4.350 0.002 0.000 0.193 97 E C 2.421 178.902 176.600 -0.198 0.000 0.989 97 E CA 1.391 57.640 56.400 -0.253 0.000 0.800 97 E CB -0.518 29.134 29.700 -0.081 0.000 0.746 97 E HN 0.536 nan 8.360 nan 0.000 0.452 98 L N 0.557 121.594 121.223 -0.309 0.000 2.027 98 L HA -0.206 4.135 4.340 0.002 0.000 0.206 98 L C 2.842 179.618 176.870 -0.158 0.000 1.074 98 L CA 1.363 56.033 54.840 -0.283 0.000 0.745 98 L CB -0.572 41.229 42.059 -0.430 0.000 0.898 98 L HN 0.217 nan 8.230 nan 0.000 0.433 99 Q N 0.142 119.856 119.800 -0.143 0.000 2.077 99 Q HA -0.295 4.046 4.340 0.002 0.000 0.206 99 Q C 2.319 178.275 176.000 -0.073 0.000 0.989 99 Q CA 2.100 57.856 55.803 -0.078 0.000 0.853 99 Q CB -0.105 28.617 28.738 -0.027 0.000 0.907 99 Q HN 0.412 nan 8.270 nan 0.000 0.418 100 M N -0.665 118.854 119.600 -0.135 0.000 2.200 100 M HA -0.084 4.397 4.480 0.002 0.000 0.265 100 M C 2.060 178.325 176.300 -0.058 0.000 1.066 100 M CA 1.388 56.612 55.300 -0.128 0.000 1.127 100 M CB -0.044 32.373 32.600 -0.306 0.000 1.379 100 M HN 0.390 nan 8.290 nan 0.000 0.420 101 A N 0.338 123.144 122.820 -0.023 0.000 1.877 101 A HA -0.149 4.172 4.320 0.002 0.000 0.216 101 A C 1.966 179.558 177.584 0.013 0.000 1.186 101 A CA 1.436 53.494 52.037 0.036 0.000 0.620 101 A CB -0.940 18.150 19.000 0.151 0.000 0.822 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 L N -0.932 120.287 121.223 -0.007 0.000 2.093 102 L HA -0.140 4.201 4.340 0.002 0.000 0.208 102 L C 3.083 179.953 176.870 0.000 0.000 1.085 102 L CA 0.946 55.782 54.840 -0.008 0.000 0.755 102 L CB -0.467 41.578 42.059 -0.022 0.000 0.904 102 L HN 0.435 nan 8.230 nan 0.000 0.435 103 A N 0.132 122.951 122.820 -0.001 0.000 1.873 103 A HA -0.195 4.126 4.320 0.002 0.000 0.215 103 A C 2.050 179.651 177.584 0.028 0.000 1.186 103 A CA 1.743 53.787 52.037 0.012 0.000 0.616 103 A CB -0.534 18.472 19.000 0.010 0.000 0.823 103 A HN 0.403 nan 8.150 nan 0.000 0.442 104 N N -0.126 118.591 118.700 0.028 0.000 2.166 104 N HA -0.156 4.585 4.740 0.002 0.000 0.186 104 N C 1.664 177.216 175.510 0.070 0.000 1.019 104 N CA 1.706 54.790 53.050 0.057 0.000 0.856 104 N CB -0.257 38.258 38.487 0.046 0.000 0.993 104 N HN 0.575 nan 8.380 nan 0.000 0.426 105 K N 1.554 121.971 120.400 0.028 0.000 2.103 105 K HA -0.044 4.277 4.320 0.002 0.000 0.204 105 K C 1.817 178.431 176.600 0.023 0.000 1.052 105 K CA 1.113 57.402 56.287 0.003 0.000 0.945 105 K CB -0.116 32.375 32.500 -0.014 0.000 0.722 105 K HN -0.164 nan 8.250 nan 0.000 0.443 106 K N 0.625 121.043 120.400 0.030 0.000 2.063 106 K HA -0.013 4.308 4.320 0.002 0.000 0.208 106 K C 1.765 178.401 176.600 0.059 0.000 1.048 106 K CA 1.585 57.894 56.287 0.035 0.000 0.928 106 K CB -0.305 32.211 32.500 0.027 0.000 0.713 106 K HN 0.258 nan 8.250 nan 0.000 0.442 107 L N -1.064 120.206 121.223 0.079 0.000 2.313 107 L HA -0.030 4.311 4.340 0.002 0.000 0.214 107 L C 0.218 177.192 176.870 0.172 0.000 1.119 107 L CA 0.292 55.191 54.840 0.098 0.000 0.809 107 L CB 0.076 42.189 42.059 0.090 0.000 0.933 107 L HN 0.175 nan 8.230 nan 0.000 0.449 108 Y N -0.428 119.876 120.300 0.007 0.000 2.422 108 Y HA 0.144 4.694 4.550 0.001 0.000 0.344 108 Y C 1.047 176.949 175.900 0.004 0.000 1.097 108 Y CA -1.528 56.575 58.100 0.005 0.000 1.307 108 Y CB 0.420 38.883 38.460 0.005 0.000 1.102 108 Y HN 0.030 nan 8.280 nan 0.000 0.520 109 S N 0.804 116.551 115.700 0.079 0.000 2.419 109 S HA -0.128 4.343 4.470 0.002 0.000 0.233 109 S C 0.903 175.411 174.600 -0.153 0.000 1.016 109 S CA 1.599 59.779 58.200 -0.033 0.000 0.974 109 S CB 0.130 63.339 63.200 0.014 0.000 0.786 109 S HN 0.573 nan 8.310 nan 0.000 0.492 110 D N 0.983 121.215 120.400 -0.281 0.000 2.363 110 D HA 0.217 4.858 4.640 0.002 0.000 0.220 110 D C 0.378 176.383 176.300 -0.492 0.000 0.994 110 D CA -0.008 53.796 54.000 -0.326 0.000 0.890 110 D CB -0.351 40.316 40.800 -0.221 0.000 0.906 110 D HN 0.354 nan 8.370 nan 0.000 0.530 111 L N 1.096 121.890 121.223 -0.716 0.000 2.439 111 L HA 0.209 4.550 4.340 0.002 0.000 0.269 111 L C -0.137 176.595 176.870 -0.231 0.000 1.179 111 L CA 0.267 54.786 54.840 -0.534 0.000 0.828 111 L CB 0.737 42.544 42.059 -0.421 0.000 1.106 111 L HN -0.310 nan 8.230 nan 0.000 0.467 112 E N 1.780 121.888 120.200 -0.153 0.000 2.224 112 E HA 0.433 4.784 4.350 0.002 0.000 0.265 112 E C -1.273 175.284 176.600 -0.072 0.000 0.878 112 E CA -0.353 56.004 56.400 -0.072 0.000 0.759 112 E CB 1.657 31.337 29.700 -0.034 0.000 1.164 112 E HN 0.646 nan 8.360 nan 0.000 0.414 113 T N 2.355 116.875 114.554 -0.056 0.000 2.767 113 T HA 0.482 4.833 4.350 0.002 0.000 0.288 113 T C -0.468 174.166 174.700 -0.110 0.000 0.963 113 T CA -0.442 61.573 62.100 -0.142 0.000 1.019 113 T CB 0.826 69.607 68.868 -0.145 0.000 0.923 113 T HN 0.119 nan 8.240 nan 0.000 0.468 114 V N 4.518 124.308 119.914 -0.208 0.000 2.495 114 V HA 0.553 4.674 4.120 0.002 0.000 0.298 114 V C -0.946 174.996 176.094 -0.253 0.000 1.031 114 V CA -0.803 61.462 62.300 -0.060 0.000 0.871 114 V CB 1.244 33.120 31.823 0.087 0.000 0.988 114 V HN 0.774 nan 8.190 nan 0.000 0.432 115 F N 4.983 124.971 119.950 0.063 0.000 2.458 115 F HA 0.635 5.163 4.527 0.001 0.000 0.336 115 F C 0.083 175.913 175.800 0.050 0.000 1.114 115 F CA -0.549 57.486 58.000 0.059 0.000 0.987 115 F CB 1.475 40.513 39.000 0.064 0.000 1.130 115 F HN 0.165 nan 8.300 nan 0.000 0.458 116 L N 4.215 125.545 121.223 0.177 0.000 2.344 116 L HA 0.514 4.855 4.340 0.002 0.000 0.272 116 L C -0.422 176.526 176.870 0.131 0.000 1.035 116 L CA -1.123 53.788 54.840 0.118 0.000 0.807 116 L CB 1.288 43.377 42.059 0.050 0.000 1.237 116 L HN 0.351 nan 8.230 nan 0.000 0.442 117 I N 1.777 122.402 120.570 0.091 0.000 2.395 117 I HA 0.249 4.420 4.170 0.002 0.000 0.289 117 I C 0.728 176.890 176.117 0.075 0.000 1.023 117 I CA -0.290 61.053 61.300 0.073 0.000 1.350 117 I CB 1.171 39.196 38.000 0.041 0.000 1.409 117 I HN 0.622 nan 8.210 nan 0.000 0.507 118 A N 5.476 128.344 122.820 0.080 0.000 2.462 118 A HA 0.327 4.648 4.320 0.002 0.000 0.243 118 A C 0.844 178.481 177.584 0.088 0.000 1.076 118 A CA -0.251 51.852 52.037 0.109 0.000 0.773 118 A CB -0.017 19.049 19.000 0.108 0.000 1.010 118 A HN 0.872 nan 8.150 nan 0.000 0.493 119 S N 1.761 117.539 115.700 0.130 0.000 2.576 119 S HA 0.071 4.542 4.470 0.002 0.000 0.272 119 S C 0.672 175.291 174.600 0.032 0.000 1.352 119 S CA 0.491 58.735 58.200 0.074 0.000 1.021 119 S CB 0.355 63.600 63.200 0.074 0.000 0.887 119 S HN 0.674 nan 8.310 nan 0.000 0.542 120 E N 1.169 121.374 120.200 0.009 0.000 2.130 120 E HA -0.191 4.160 4.350 0.002 0.000 0.196 120 E C 1.894 178.516 176.600 0.037 0.000 0.998 120 E CA 1.730 58.155 56.400 0.041 0.000 0.806 120 E CB -0.215 29.515 29.700 0.051 0.000 0.738 120 E HN 0.817 nan 8.360 nan 0.000 0.459 121 K N -0.357 119.966 120.400 -0.129 0.000 2.147 121 K HA -0.115 4.206 4.320 0.002 0.000 0.205 121 K C 0.619 177.031 176.600 -0.313 0.000 1.049 121 K CA 1.114 57.214 56.287 -0.312 0.000 0.936 121 K CB 0.002 32.104 32.500 -0.663 0.000 0.722 121 K HN 0.107 nan 8.250 nan 0.000 0.446 122 F N -0.210 119.792 119.950 0.086 0.000 2.653 122 F HA 0.242 4.769 4.527 -0.000 0.000 0.304 122 F C 1.914 177.701 175.800 -0.021 0.000 1.092 122 F CA -0.235 57.788 58.000 0.038 0.000 1.279 122 F CB 0.299 39.316 39.000 0.027 0.000 1.044 122 F HN -0.063 nan 8.300 nan 0.000 0.564 123 S N -0.641 115.097 115.700 0.064 0.000 2.515 123 S HA -0.013 4.458 4.470 0.002 0.000 0.231 123 S C 1.108 175.431 174.600 -0.462 0.000 0.987 123 S CA 0.963 59.032 58.200 -0.218 0.000 0.936 123 S CB -0.301 62.661 63.200 -0.398 0.000 0.766 123 S HN 0.298 nan 8.310 nan 0.000 0.528 124 F N 1.011 120.958 119.950 -0.005 0.000 2.724 124 F HA 0.451 4.979 4.527 0.001 0.000 0.310 124 F C 0.256 175.976 175.800 -0.133 0.000 1.107 124 F CA -0.905 57.065 58.000 -0.050 0.000 1.218 124 F CB 0.150 39.123 39.000 -0.046 0.000 1.042 124 F HN 0.107 nan 8.300 nan 0.000 0.540 125 I N -1.165 119.392 120.570 -0.021 0.000 2.707 125 I HA 0.880 5.051 4.170 0.002 0.000 0.309 125 I C -0.018 176.015 176.117 -0.141 0.000 1.001 125 I CA -0.563 60.611 61.300 -0.209 0.000 1.129 125 I CB 2.078 39.858 38.000 -0.367 0.000 1.308 125 I HN -0.037 nan 8.210 nan 0.000 0.466 126 S N 2.044 117.642 115.700 -0.170 0.000 2.596 126 S HA 0.378 4.849 4.470 0.002 0.000 0.270 126 S C 0.204 174.766 174.600 -0.064 0.000 1.155 126 S CA -0.408 57.742 58.200 -0.084 0.000 0.827 126 S CB 1.341 64.519 63.200 -0.037 0.000 1.130 126 S HN 0.668 nan 8.310 nan 0.000 0.467 127 S N 1.308 117.019 115.700 0.019 0.000 2.383 127 S HA -0.122 4.349 4.470 0.002 0.000 0.229 127 S C 2.083 176.723 174.600 0.066 0.000 1.030 127 S CA 1.758 60.007 58.200 0.081 0.000 1.002 127 S CB -0.615 62.672 63.200 0.146 0.000 0.829 127 S HN 0.896 nan 8.310 nan 0.000 0.467 128 S N 1.272 116.994 115.700 0.036 0.000 2.383 128 S HA -0.071 4.400 4.470 0.002 0.000 0.227 128 S C 1.866 176.485 174.600 0.031 0.000 1.026 128 S CA 1.007 59.225 58.200 0.031 0.000 0.981 128 S CB -0.390 62.818 63.200 0.013 0.000 0.818 128 S HN 0.364 nan 8.310 nan 0.000 0.472 129 L N 1.724 122.939 121.223 -0.013 0.000 2.027 129 L HA 0.062 4.403 4.340 0.002 0.000 0.206 129 L C 2.412 179.307 176.870 0.042 0.000 1.074 129 L CA 1.697 56.514 54.840 -0.039 0.000 0.745 129 L CB -0.913 41.022 42.059 -0.206 0.000 0.898 129 L HN 0.227 nan 8.230 nan 0.000 0.433 130 V N 0.057 120.004 119.914 0.054 0.000 2.282 130 V HA -0.356 3.765 4.120 0.002 0.000 0.249 130 V C 2.661 178.885 176.094 0.216 0.000 1.057 130 V CA 2.317 64.754 62.300 0.229 0.000 1.032 130 V CB -0.689 31.266 31.823 0.220 0.000 0.645 130 V HN 0.482 nan 8.190 nan 0.000 0.447 131 K N -0.438 120.053 120.400 0.151 0.000 2.057 131 K HA -0.231 4.090 4.320 0.002 0.000 0.207 131 K C 2.259 178.923 176.600 0.108 0.000 1.049 131 K CA 1.731 58.089 56.287 0.118 0.000 0.931 131 K CB -0.200 32.348 32.500 0.080 0.000 0.714 131 K HN 0.575 nan 8.250 nan 0.000 0.440 132 E N 0.790 121.069 120.200 0.131 0.000 2.077 132 E HA -0.173 4.178 4.350 0.002 0.000 0.193 132 E C 1.912 178.689 176.600 0.295 0.000 0.989 132 E CA 1.110 57.624 56.400 0.190 0.000 0.800 132 E CB 0.188 29.997 29.700 0.182 0.000 0.746 132 E HN 0.020 nan 8.360 nan 0.000 0.452 133 V N 1.229 121.309 119.914 0.277 0.000 2.307 133 V HA -0.234 3.887 4.120 0.002 0.000 0.245 133 V C 2.493 178.734 176.094 0.245 0.000 1.045 133 V CA 1.735 64.220 62.300 0.308 0.000 1.024 133 V CB -0.791 31.273 31.823 0.403 0.000 0.651 133 V HN 0.448 nan 8.190 nan 0.000 0.449 134 A N -0.181 122.758 122.820 0.199 0.000 1.883 134 A HA -0.218 4.102 4.320 0.002 0.000 0.217 134 A C 2.205 179.831 177.584 0.070 0.000 1.186 134 A CA 2.020 54.135 52.037 0.130 0.000 0.624 134 A CB -0.696 18.382 19.000 0.130 0.000 0.822 134 A HN 0.493 nan 8.150 nan 0.000 0.444 135 L N -2.152 119.081 121.223 0.018 0.000 2.187 135 L HA -0.191 4.150 4.340 0.002 0.000 0.213 135 L C 1.663 178.381 176.870 -0.253 0.000 1.100 135 L CA 1.039 55.792 54.840 -0.144 0.000 0.765 135 L CB -0.338 41.570 42.059 -0.252 0.000 0.904 135 L HN 0.533 nan 8.230 nan 0.000 0.437 136 Y N -0.662 119.663 120.300 0.041 0.000 2.493 136 Y HA 0.277 4.828 4.550 0.001 0.000 0.275 136 Y C 1.657 177.577 175.900 0.032 0.000 1.183 136 Y CA 0.248 58.369 58.100 0.035 0.000 1.258 136 Y CB 0.094 38.577 38.460 0.038 0.000 1.108 136 Y HN 0.166 nan 8.280 nan 0.000 0.521 137 G N 0.018 108.891 108.800 0.122 0.000 2.143 137 G HA2 -0.233 3.728 3.960 0.002 0.000 0.248 137 G HA3 -0.233 3.728 3.960 0.002 0.000 0.248 137 G C 0.638 175.586 174.900 0.080 0.000 0.991 137 G CA -0.028 45.122 45.100 0.083 0.000 0.689 137 G HN 0.723 nan 8.290 nan 0.000 0.522 138 G N -0.753 108.111 108.800 0.106 0.000 2.507 138 G HA2 0.468 4.429 3.960 0.002 0.000 0.271 138 G HA3 0.468 4.429 3.960 0.002 0.000 0.271 138 G C -0.375 174.540 174.900 0.024 0.000 1.189 138 G CA 0.145 45.286 45.100 0.069 0.000 0.859 138 G HN 0.225 nan 8.290 nan 0.000 0.542 139 D N 0.375 120.748 120.400 -0.046 0.000 2.339 139 D HA 0.102 4.743 4.640 0.002 0.000 0.256 139 D C 1.192 177.356 176.300 -0.227 0.000 1.214 139 D CA -0.323 53.614 54.000 -0.106 0.000 0.877 139 D CB 1.454 42.178 40.800 -0.128 0.000 1.111 139 D HN 0.185 nan 8.370 nan 0.000 0.478 140 V N 1.639 121.472 119.914 -0.135 0.000 3.214 140 V HA 0.099 4.220 4.120 0.002 0.000 0.330 140 V C 1.661 177.688 176.094 -0.112 0.000 1.403 140 V CA 0.487 62.708 62.300 -0.132 0.000 1.143 140 V CB -0.439 31.512 31.823 0.214 0.000 1.098 140 V HN 0.576 nan 8.190 nan 0.000 0.463 141 T N -0.323 114.138 114.554 -0.156 0.000 2.881 141 T HA -0.187 4.164 4.350 0.002 0.000 0.270 141 T C 1.453 176.112 174.700 -0.068 0.000 1.068 141 T CA 1.725 63.779 62.100 -0.075 0.000 1.131 141 T CB -0.366 68.462 68.868 -0.066 0.000 0.871 141 T HN 0.846 nan 8.240 nan 0.000 0.479 142 E N -1.005 119.071 120.200 -0.206 0.000 2.489 142 E HA 0.028 4.379 4.350 0.002 0.000 0.193 142 E C 1.086 177.786 176.600 0.166 0.000 1.057 142 E CA -0.241 56.101 56.400 -0.097 0.000 0.866 142 E CB -0.151 29.431 29.700 -0.197 0.000 0.916 142 E HN 0.592 nan 8.360 nan 0.000 0.500 143 W N 1.123 122.502 121.300 0.133 0.000 2.865 143 W HA 0.302 4.963 4.660 0.000 0.000 0.300 143 W C 0.295 176.844 176.519 0.051 0.000 1.096 143 W CA -0.119 57.312 57.345 0.143 0.000 1.524 143 W CB 0.558 30.088 29.460 0.117 0.000 0.991 143 W HN -0.028 nan 8.180 nan 0.000 0.571 144 V N -1.493 118.567 119.914 0.243 0.000 2.962 144 V HA 0.695 4.816 4.120 0.002 0.000 0.313 144 V C -2.610 173.533 176.094 0.083 0.000 1.099 144 V CA -3.169 59.211 62.300 0.133 0.000 0.971 144 V CB 1.711 33.618 31.823 0.141 0.000 1.028 144 V HN -0.371 nan 8.190 nan 0.000 0.430 145 P HA 0.298 nan 4.420 nan 0.000 0.269 145 P C -2.349 174.969 177.300 0.029 0.000 1.215 145 P CA -1.402 61.717 63.100 0.031 0.000 0.780 145 P CB 0.046 31.753 31.700 0.011 0.000 0.898 146 P HA -0.191 nan 4.420 nan 0.000 0.216 146 P C 1.218 178.526 177.300 0.015 0.000 1.150 146 P CA 1.564 64.676 63.100 0.019 0.000 0.843 146 P CB -0.052 31.657 31.700 0.014 0.000 0.787 147 E N -0.664 119.538 120.200 0.004 0.000 2.097 147 E HA -0.149 4.202 4.350 0.002 0.000 0.196 147 E C 1.962 178.555 176.600 -0.013 0.000 1.000 147 E CA 1.245 57.639 56.400 -0.009 0.000 0.804 147 E CB -1.178 28.508 29.700 -0.024 0.000 0.740 147 E HN 0.077 nan 8.360 nan 0.000 0.454 148 V N 0.563 120.473 119.914 -0.007 0.000 2.488 148 V HA -0.160 3.961 4.120 0.002 0.000 0.246 148 V C 2.172 178.299 176.094 0.055 0.000 1.046 148 V CA 1.450 63.748 62.300 -0.003 0.000 1.053 148 V CB -0.766 31.064 31.823 0.012 0.000 0.679 148 V HN 0.347 nan 8.190 nan 0.000 0.458 149 A N 0.313 123.168 122.820 0.059 0.000 1.883 149 A HA -0.251 4.070 4.320 0.002 0.000 0.217 149 A C 2.395 180.018 177.584 0.066 0.000 1.186 149 A CA 1.975 54.053 52.037 0.069 0.000 0.624 149 A CB -0.515 18.513 19.000 0.046 0.000 0.822 149 A HN 0.485 nan 8.150 nan 0.000 0.444 150 R N -0.723 119.805 120.500 0.048 0.000 2.082 150 R HA -0.162 4.179 4.340 0.002 0.000 0.234 150 R C 2.558 178.902 176.300 0.073 0.000 1.136 150 R CA 1.455 57.584 56.100 0.047 0.000 0.935 150 R CB -0.647 29.671 30.300 0.029 0.000 0.842 150 R HN 0.523 nan 8.270 nan 0.000 0.430 151 A N 1.230 124.096 122.820 0.075 0.000 1.908 151 A HA -0.158 4.163 4.320 0.002 0.000 0.218 151 A C 2.254 180.004 177.584 0.277 0.000 1.181 151 A CA 1.320 53.439 52.037 0.137 0.000 0.627 151 A CB -0.585 18.421 19.000 0.011 0.000 0.818 151 A HN 0.201 nan 8.150 nan 0.000 0.445 152 L N -0.565 120.815 121.223 0.262 0.000 2.056 152 L HA -0.192 4.149 4.340 0.002 0.000 0.207 152 L C 2.575 179.524 176.870 0.132 0.000 1.078 152 L CA 1.213 56.206 54.840 0.256 0.000 0.749 152 L CB -0.619 41.566 42.059 0.210 0.000 0.901 152 L HN 0.432 nan 8.230 nan 0.000 0.433 153 N N 0.363 119.124 118.700 0.102 0.000 2.036 153 N HA -0.235 4.506 4.740 0.002 0.000 0.195 153 N C 1.737 177.280 175.510 0.054 0.000 1.037 153 N CA 1.839 54.928 53.050 0.064 0.000 0.855 153 N CB -0.027 38.492 38.487 0.053 0.000 1.033 153 N HN 0.427 nan 8.380 nan 0.000 0.423 154 E N 0.444 120.687 120.200 0.070 0.000 2.031 154 E HA -0.188 4.163 4.350 0.002 0.000 0.193 154 E C 1.951 178.578 176.600 0.044 0.000 0.994 154 E CA 1.145 57.580 56.400 0.058 0.000 0.800 154 E CB -0.099 29.647 29.700 0.076 0.000 0.752 154 E HN 0.134 nan 8.360 nan 0.000 0.447 155 K N 0.966 121.403 120.400 0.061 0.000 2.160 155 K HA -0.117 4.204 4.320 0.002 0.000 0.206 155 K C 1.708 178.279 176.600 -0.048 0.000 1.047 155 K CA 0.988 57.264 56.287 -0.019 0.000 0.930 155 K CB -0.081 32.340 32.500 -0.132 0.000 0.720 155 K HN 0.094 nan 8.250 nan 0.000 0.450 156 L N -0.171 121.038 121.223 -0.025 0.000 2.599 156 L HA 0.053 4.394 4.340 0.002 0.000 0.230 156 L C 0.558 177.412 176.870 -0.027 0.000 1.141 156 L CA 0.176 54.993 54.840 -0.039 0.000 0.877 156 L CB -0.156 41.885 42.059 -0.029 0.000 1.009 156 L HN 0.005 nan 8.230 nan 0.000 0.447 157 K N 0.000 120.392 120.400 -0.013 0.000 2.780 157 K HA 0.000 4.321 4.320 0.002 0.000 0.191 157 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 157 K CB 0.000 32.501 32.500 0.002 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543