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_D 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 0.000 176.381 176.300 0.134 0.000 1.140 1 M CA 0.000 55.380 55.300 0.132 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 K N 2.293 122.717 120.400 0.040 0.000 2.130 2 K HA 0.919 5.239 4.320 -0.000 0.000 0.268 2 K C -0.765 175.740 176.600 -0.158 0.000 0.983 2 K CA -0.543 55.735 56.287 -0.016 0.000 0.893 2 K CB 1.658 34.155 32.500 -0.005 0.000 1.066 2 K HN 0.618 nan 8.250 nan 0.000 0.450 3 A N 1.493 124.181 122.820 -0.219 0.000 2.515 3 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 3 A C -1.249 176.245 177.584 -0.150 0.000 1.094 3 A CA -0.883 50.928 52.037 -0.377 0.000 0.718 3 A CB 1.452 19.914 19.000 -0.896 0.000 1.307 3 A HN 0.409 nan 8.150 nan 0.000 0.408 4 V N 1.509 121.359 119.914 -0.106 0.000 2.459 4 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 4 V C -1.220 174.906 176.094 0.054 0.000 1.029 4 V CA -0.403 61.897 62.300 -0.001 0.000 0.874 4 V CB 1.467 33.307 31.823 0.029 0.000 0.985 4 V HN 0.763 nan 8.190 nan 0.000 0.438 5 Y N 8.667 128.943 120.300 -0.040 0.000 2.593 5 Y HA 0.570 5.119 4.550 -0.001 0.000 0.331 5 Y C -2.561 173.394 175.900 0.092 0.000 0.986 5 Y CA -3.460 54.653 58.100 0.022 0.000 1.262 5 Y CB 1.379 39.884 38.460 0.075 0.000 1.098 5 Y HN 0.434 nan 8.280 nan 0.000 0.506 6 P HA 0.653 nan 4.420 nan 0.000 0.290 6 P C -0.548 176.503 177.300 -0.416 0.000 1.275 6 P CA -0.179 62.845 63.100 -0.126 0.000 0.841 6 P CB 2.686 34.329 31.700 -0.096 0.000 1.042 7 G N -0.058 108.384 108.800 -0.598 0.000 2.466 7 G HA2 0.247 4.207 3.960 -0.000 0.000 0.291 7 G HA3 0.247 4.207 3.960 -0.000 0.000 0.291 7 G C 0.355 174.742 174.900 -0.855 0.000 1.460 7 G CA -0.319 44.123 45.100 -1.097 0.000 0.791 7 G HN 0.223 nan 8.290 nan 0.000 0.505 8 S N -0.725 114.579 115.700 -0.659 0.000 2.383 8 S HA 0.064 4.534 4.470 -0.000 0.000 0.227 8 S C 0.903 175.364 174.600 -0.232 0.000 1.026 8 S CA 0.943 58.950 58.200 -0.322 0.000 0.981 8 S CB -0.476 62.613 63.200 -0.185 0.000 0.818 8 S HN 0.905 nan 8.310 nan 0.000 0.472 9 F N 1.429 121.248 119.950 -0.219 0.000 2.738 9 F HA -0.184 4.343 4.527 -0.000 0.000 0.232 9 F C 0.131 175.910 175.800 -0.036 0.000 1.025 9 F CA 0.319 58.195 58.000 -0.207 0.000 0.895 9 F CB -1.784 37.049 39.000 -0.277 0.000 0.839 9 F HN 0.134 nan 8.300 nan 0.000 0.850 10 D N 1.083 121.579 120.400 0.160 0.000 2.607 10 D HA 0.333 4.973 4.640 -0.000 0.000 0.318 10 D C -2.561 173.904 176.300 0.276 0.000 1.212 10 D CA -1.665 52.473 54.000 0.229 0.000 0.861 10 D CB 1.215 42.112 40.800 0.162 0.000 1.064 10 D HN 0.066 nan 8.370 nan 0.000 0.500 11 P HA 0.358 nan 4.420 nan 0.000 0.289 11 P C 0.071 177.518 177.300 0.245 0.000 1.300 11 P CA -0.909 62.303 63.100 0.186 0.000 0.828 11 P CB 1.434 33.190 31.700 0.092 0.000 1.235 12 I N 0.797 121.490 120.570 0.204 0.000 2.683 12 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 12 I C 0.624 176.882 176.117 0.236 0.000 1.175 12 I CA 0.618 62.125 61.300 0.346 0.000 1.429 12 I CB 0.452 38.505 38.000 0.087 0.000 1.371 12 I HN 0.459 nan 8.210 nan 0.000 0.569 13 T N 4.241 118.920 114.554 0.209 0.000 2.922 13 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 13 T C 1.160 175.767 174.700 -0.155 0.000 1.005 13 T CA -0.852 61.212 62.100 -0.059 0.000 0.982 13 T CB 1.240 69.960 68.868 -0.247 0.000 1.158 13 T HN 0.576 nan 8.240 nan 0.000 0.566 14 L N 0.422 121.491 121.223 -0.257 0.000 2.201 14 L HA 0.114 4.454 4.340 -0.000 0.000 0.212 14 L C 2.905 179.245 176.870 -0.883 0.000 1.105 14 L CA 1.362 55.933 54.840 -0.448 0.000 0.775 14 L CB -0.989 40.847 42.059 -0.371 0.000 0.913 14 L HN 1.008 nan 8.230 nan 0.000 0.440 15 G N -0.752 107.446 108.800 -1.003 0.000 2.418 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 15 G C 1.214 175.989 174.900 -0.208 0.000 1.158 15 G CA 0.715 45.380 45.100 -0.726 0.000 0.771 15 G HN 0.460 nan 8.290 nan 0.000 0.545 16 H N -0.460 118.610 119.070 0.000 0.000 2.357 16 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 16 H C 2.738 178.154 175.328 0.146 0.000 1.082 16 H CA 0.749 56.937 56.048 0.233 0.000 1.342 16 H CB 0.096 30.040 29.762 0.304 0.000 1.389 16 H HN 0.212 nan 8.280 nan 0.000 0.511 17 V N 0.945 120.927 119.914 0.112 0.000 2.407 17 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 17 V C 2.001 178.118 176.094 0.038 0.000 1.055 17 V CA 2.092 64.419 62.300 0.045 0.000 1.049 17 V CB -0.383 31.433 31.823 -0.012 0.000 0.662 17 V HN 0.459 nan 8.190 nan 0.000 0.455 18 D N 0.019 120.423 120.400 0.007 0.000 2.097 18 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 18 D C 1.999 178.330 176.300 0.052 0.000 0.989 18 D CA 1.260 55.297 54.000 0.060 0.000 0.827 18 D CB -0.086 40.791 40.800 0.128 0.000 0.966 18 D HN 0.260 nan 8.370 nan 0.000 0.456 19 I N 0.538 121.136 120.570 0.047 0.000 2.226 19 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 19 I C 2.442 178.484 176.117 -0.125 0.000 1.100 19 I CA 0.836 62.102 61.300 -0.056 0.000 1.374 19 I CB -0.883 37.043 38.000 -0.124 0.000 1.057 19 I HN 0.186 nan 8.210 nan 0.000 0.413 20 I N 0.883 121.432 120.570 -0.036 0.000 2.127 20 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 20 I C 2.568 178.686 176.117 0.002 0.000 1.075 20 I CA 1.565 62.864 61.300 -0.002 0.000 1.334 20 I CB -0.371 37.679 38.000 0.083 0.000 1.040 20 I HN 0.158 nan 8.210 nan 0.000 0.405 21 K N 0.363 120.772 120.400 0.015 0.000 2.044 21 K HA -0.202 4.117 4.320 -0.000 0.000 0.210 21 K C 2.277 178.880 176.600 0.006 0.000 1.049 21 K CA 1.613 57.909 56.287 0.015 0.000 0.927 21 K CB -0.180 32.336 32.500 0.026 0.000 0.713 21 K HN 0.259 nan 8.250 nan 0.000 0.443 22 R N 0.054 120.554 120.500 0.001 0.000 2.090 22 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 22 R C 2.350 178.634 176.300 -0.028 0.000 1.110 22 R CA 1.066 57.160 56.100 -0.011 0.000 0.973 22 R CB -0.265 30.034 30.300 -0.001 0.000 0.869 22 R HN 0.175 nan 8.270 nan 0.000 0.440 23 A N 1.132 123.940 122.820 -0.020 0.000 1.972 23 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 23 A C 2.078 179.700 177.584 0.063 0.000 1.169 23 A CA 1.085 53.146 52.037 0.040 0.000 0.635 23 A CB -0.472 18.566 19.000 0.064 0.000 0.810 23 A HN 0.197 nan 8.150 nan 0.000 0.446 24 L N 0.574 121.820 121.223 0.038 0.000 2.275 24 L HA -0.144 4.195 4.340 -0.000 0.000 0.215 24 L C 2.715 179.577 176.870 -0.014 0.000 1.119 24 L CA 1.280 56.142 54.840 0.037 0.000 0.790 24 L CB -0.320 41.755 42.059 0.027 0.000 0.919 24 L HN 0.601 nan 8.230 nan 0.000 0.443 25 S N -0.885 114.787 115.700 -0.047 0.000 2.515 25 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 25 S C 1.601 176.111 174.600 -0.149 0.000 0.987 25 S CA 0.629 58.784 58.200 -0.074 0.000 0.936 25 S CB -0.193 62.971 63.200 -0.061 0.000 0.766 25 S HN 0.437 nan 8.310 nan 0.000 0.528 26 I N -1.371 119.042 120.570 -0.262 0.000 3.565 26 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 26 I C -0.438 175.323 176.117 -0.594 0.000 1.193 26 I CA 0.050 61.031 61.300 -0.533 0.000 1.402 26 I CB 0.314 37.780 38.000 -0.890 0.000 1.284 26 I HN 0.131 nan 8.210 nan 0.000 0.454 27 F N 2.420 122.358 119.950 -0.020 0.000 2.411 27 F HA 0.180 4.707 4.527 -0.001 0.000 0.352 27 F C 1.122 176.914 175.800 -0.012 0.000 1.123 27 F CA -1.608 56.382 58.000 -0.016 0.000 1.044 27 F CB 0.587 39.575 39.000 -0.019 0.000 1.135 27 F HN 0.031 nan 8.300 nan 0.000 0.461 28 D N 0.859 121.349 120.400 0.150 0.000 2.224 28 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 28 D C -0.230 176.117 176.300 0.079 0.000 0.965 28 D CA 0.999 55.047 54.000 0.079 0.000 0.852 28 D CB -0.095 40.733 40.800 0.047 0.000 0.947 28 D HN 0.593 nan 8.370 nan 0.000 0.494 29 E N -0.487 119.772 120.200 0.097 0.000 2.199 29 E HA 0.526 4.876 4.350 -0.000 0.000 0.265 29 E C -1.340 175.299 176.600 0.066 0.000 0.882 29 E CA -0.932 55.505 56.400 0.062 0.000 0.759 29 E CB 2.362 32.084 29.700 0.038 0.000 1.148 29 E HN 0.003 nan 8.360 nan 0.000 0.412 30 L N 3.287 124.540 121.223 0.051 0.000 2.385 30 L HA 0.414 4.753 4.340 -0.000 0.000 0.273 30 L C -1.461 175.425 176.870 0.027 0.000 0.990 30 L CA -0.870 53.996 54.840 0.045 0.000 0.821 30 L CB 1.998 44.099 42.059 0.071 0.000 1.279 30 L HN 0.348 nan 8.230 nan 0.000 0.412 31 V N 5.642 125.572 119.914 0.026 0.000 2.350 31 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 31 V C -0.182 175.923 176.094 0.019 0.000 1.028 31 V CA -0.777 61.533 62.300 0.017 0.000 0.860 31 V CB 1.480 33.331 31.823 0.046 0.000 0.990 31 V HN 0.476 nan 8.190 nan 0.000 0.453 32 V N 6.792 126.692 119.914 -0.023 0.000 2.389 32 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 32 V C -0.101 175.931 176.094 -0.104 0.000 1.049 32 V CA -0.218 62.036 62.300 -0.076 0.000 0.932 32 V CB 1.135 32.826 31.823 -0.220 0.000 1.011 32 V HN 0.636 nan 8.190 nan 0.000 0.475 33 L N 7.501 128.695 121.223 -0.048 0.000 2.277 33 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 33 L C -0.108 176.757 176.870 -0.008 0.000 1.028 33 L CA 0.058 54.819 54.840 -0.131 0.000 0.835 33 L CB 1.561 43.437 42.059 -0.305 0.000 1.215 33 L HN 0.435 nan 8.230 nan 0.000 0.425 34 V N 4.146 124.054 119.914 -0.011 0.000 2.415 34 V HA 0.351 4.470 4.120 -0.000 0.000 0.267 34 V C 0.648 176.702 176.094 -0.065 0.000 1.042 34 V CA 0.022 62.344 62.300 0.037 0.000 1.000 34 V CB 0.249 32.092 31.823 0.033 0.000 1.015 34 V HN 0.866 nan 8.190 nan 0.000 0.478 35 T N 3.005 117.509 114.554 -0.084 0.000 2.893 35 T HA 0.428 4.777 4.350 -0.000 0.000 0.291 35 T C -0.493 174.164 174.700 -0.072 0.000 1.028 35 T CA -0.737 61.312 62.100 -0.085 0.000 0.995 35 T CB 1.805 70.639 68.868 -0.057 0.000 1.051 35 T HN 0.797 nan 8.240 nan 0.000 0.470 36 E N 3.016 123.185 120.200 -0.052 0.000 2.257 36 E HA 0.148 4.498 4.350 -0.000 0.000 0.278 36 E C -0.476 176.113 176.600 -0.019 0.000 1.049 36 E CA -0.496 55.891 56.400 -0.021 0.000 0.876 36 E CB 0.372 30.075 29.700 0.006 0.000 1.035 36 E HN 0.525 nan 8.360 nan 0.000 0.419 37 N N 6.341 125.030 118.700 -0.017 0.000 2.457 37 N HA 0.163 4.903 4.740 -0.000 0.000 0.250 37 N C -1.925 173.586 175.510 0.002 0.000 0.982 37 N CA -2.231 50.818 53.050 -0.003 0.000 0.941 37 N CB 1.400 39.881 38.487 -0.010 0.000 1.120 37 N HN 0.379 nan 8.380 nan 0.000 0.505 38 P HA 0.010 nan 4.420 nan 0.000 0.237 38 P C 0.310 177.611 177.300 0.001 0.000 1.178 38 P CA 0.644 63.747 63.100 0.005 0.000 0.766 38 P CB 0.477 32.183 31.700 0.010 0.000 0.876 39 R N -0.375 120.126 120.500 0.001 0.000 2.334 39 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 39 R C 0.531 176.815 176.300 -0.027 0.000 0.917 39 R CA 0.241 56.333 56.100 -0.014 0.000 1.073 39 R CB 0.156 30.445 30.300 -0.020 0.000 1.056 39 R HN 0.207 nan 8.270 nan 0.000 0.506 40 K N -0.044 120.343 120.400 -0.022 0.000 2.371 40 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 40 K C -0.984 175.605 176.600 -0.017 0.000 0.934 40 K CA -0.732 55.541 56.287 -0.024 0.000 0.798 40 K CB 2.611 35.095 32.500 -0.025 0.000 1.204 40 K HN -0.319 nan 8.250 nan 0.000 0.427 41 K N 2.318 122.706 120.400 -0.020 0.000 2.253 41 K HA 0.220 4.539 4.320 -0.000 0.000 0.277 41 K C -0.269 176.319 176.600 -0.020 0.000 1.053 41 K CA -0.753 55.522 56.287 -0.020 0.000 0.892 41 K CB -0.420 32.065 32.500 -0.025 0.000 1.102 41 K HN 0.814 nan 8.250 nan 0.000 0.469 42 C N 3.908 123.202 119.300 -0.011 0.000 2.539 42 C HA 0.455 4.915 4.460 -0.000 0.000 0.392 42 C C 1.935 176.904 174.990 -0.035 0.000 1.269 42 C CA -0.672 58.347 59.018 0.002 0.000 2.250 42 C CB -0.245 27.517 27.740 0.036 0.000 2.584 42 C HN 1.136 nan 8.230 nan 0.000 0.589 43 M N 1.311 120.870 119.600 -0.069 0.000 2.236 43 M HA 0.280 4.760 4.480 -0.000 0.000 0.266 43 M C -0.409 175.656 176.300 -0.391 0.000 1.070 43 M CA 1.346 56.489 55.300 -0.262 0.000 1.137 43 M CB 0.012 32.386 32.600 -0.378 0.000 1.378 43 M HN 0.720 nan 8.290 nan 0.000 0.426 44 F N 0.865 120.823 119.950 0.014 0.000 2.458 44 F HA 0.351 4.878 4.527 -0.000 0.000 0.330 44 F C 0.901 176.712 175.800 0.017 0.000 1.082 44 F CA -0.996 57.014 58.000 0.017 0.000 0.995 44 F CB 1.182 40.197 39.000 0.024 0.000 1.170 44 F HN 0.043 nan 8.300 nan 0.000 0.478 45 T N -0.291 114.388 114.554 0.209 0.000 2.802 45 T HA 0.207 4.557 4.350 -0.000 0.000 0.305 45 T C 1.263 176.041 174.700 0.130 0.000 1.053 45 T CA -0.527 61.652 62.100 0.132 0.000 1.058 45 T CB 0.542 69.471 68.868 0.101 0.000 0.988 45 T HN 0.580 nan 8.240 nan 0.000 0.539 46 L N 0.268 121.554 121.223 0.104 0.000 2.079 46 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 46 L C 3.088 179.991 176.870 0.055 0.000 1.081 46 L CA 1.363 56.248 54.840 0.075 0.000 0.752 46 L CB -0.503 41.599 42.059 0.072 0.000 0.896 46 L HN 0.703 nan 8.230 nan 0.000 0.433 47 E N 0.103 120.343 120.200 0.068 0.000 2.107 47 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 47 E C 2.066 178.683 176.600 0.029 0.000 0.982 47 E CA 0.854 57.281 56.400 0.044 0.000 0.809 47 E CB -0.013 29.719 29.700 0.053 0.000 0.756 47 E HN 0.539 nan 8.360 nan 0.000 0.459 48 E N 0.511 120.744 120.200 0.055 0.000 2.085 48 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 48 E C 2.233 178.795 176.600 -0.063 0.000 0.994 48 E CA 0.976 57.395 56.400 0.032 0.000 0.801 48 E CB -0.070 29.723 29.700 0.155 0.000 0.743 48 E HN 0.108 nan 8.360 nan 0.000 0.453 49 R N 0.713 121.196 120.500 -0.028 0.000 2.075 49 R HA -0.100 4.239 4.340 -0.000 0.000 0.232 49 R C 2.394 178.646 176.300 -0.081 0.000 1.126 49 R CA 1.167 57.224 56.100 -0.073 0.000 0.963 49 R CB -0.128 30.186 30.300 0.022 0.000 0.858 49 R HN 0.007 nan 8.270 nan 0.000 0.435 50 K N 0.840 121.210 120.400 -0.051 0.000 2.032 50 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 50 K C 2.311 178.865 176.600 -0.076 0.000 1.048 50 K CA 1.659 57.906 56.287 -0.066 0.000 0.927 50 K CB 0.015 32.490 32.500 -0.042 0.000 0.712 50 K HN -0.144 nan 8.250 nan 0.000 0.441 51 K N 0.846 121.209 120.400 -0.062 0.000 2.032 51 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 51 K C 2.163 178.713 176.600 -0.084 0.000 1.048 51 K CA 1.425 57.676 56.287 -0.060 0.000 0.927 51 K CB -0.566 31.908 32.500 -0.043 0.000 0.712 51 K HN 0.299 nan 8.250 nan 0.000 0.441 52 L N -0.199 120.952 121.223 -0.120 0.000 2.017 52 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 52 L C 2.471 179.268 176.870 -0.123 0.000 1.073 52 L CA 1.800 56.555 54.840 -0.141 0.000 0.745 52 L CB -0.435 41.490 42.059 -0.224 0.000 0.894 52 L HN 0.270 nan 8.230 nan 0.000 0.432 53 I N -0.381 120.106 120.570 -0.140 0.000 2.208 53 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 53 I C 2.419 178.464 176.117 -0.121 0.000 1.097 53 I CA 1.396 62.600 61.300 -0.160 0.000 1.363 53 I CB -0.283 37.575 38.000 -0.236 0.000 1.051 53 I HN 0.297 nan 8.210 nan 0.000 0.413 54 E N 0.501 120.642 120.200 -0.098 0.000 2.110 54 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 54 E C 2.088 178.654 176.600 -0.057 0.000 0.988 54 E CA 1.071 57.428 56.400 -0.072 0.000 0.804 54 E CB -0.053 29.613 29.700 -0.057 0.000 0.745 54 E HN 0.521 nan 8.360 nan 0.000 0.458 55 E N 0.316 120.481 120.200 -0.058 0.000 2.051 55 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 55 E C 2.234 178.809 176.600 -0.043 0.000 0.991 55 E CA 1.315 57.688 56.400 -0.045 0.000 0.799 55 E CB 0.037 29.709 29.700 -0.047 0.000 0.748 55 E HN 0.089 nan 8.360 nan 0.000 0.449 56 V N 1.340 121.222 119.914 -0.055 0.000 2.358 56 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 56 V C 2.017 178.087 176.094 -0.040 0.000 1.047 56 V CA 1.324 63.596 62.300 -0.046 0.000 1.035 56 V CB -0.316 31.474 31.823 -0.056 0.000 0.658 56 V HN 0.256 nan 8.190 nan 0.000 0.452 57 L N 1.002 122.194 121.223 -0.052 0.000 2.629 57 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 57 L C 2.371 179.223 176.870 -0.031 0.000 1.151 57 L CA 0.530 55.345 54.840 -0.041 0.000 0.924 57 L CB -0.544 41.482 42.059 -0.055 0.000 1.137 57 L HN 0.454 nan 8.230 nan 0.000 0.457 58 S N 0.228 115.911 115.700 -0.028 0.000 2.402 58 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 58 S C 1.013 175.603 174.600 -0.016 0.000 1.030 58 S CA 1.540 59.726 58.200 -0.023 0.000 1.003 58 S CB -0.421 62.767 63.200 -0.020 0.000 0.813 58 S HN 0.631 nan 8.310 nan 0.000 0.477 59 D N 0.498 120.891 120.400 -0.012 0.000 2.755 59 D HA 0.359 4.999 4.640 -0.000 0.000 0.257 59 D C -0.340 175.957 176.300 -0.005 0.000 1.291 59 D CA -0.358 53.637 54.000 -0.007 0.000 0.836 59 D CB -0.414 40.383 40.800 -0.004 0.000 1.059 59 D HN 0.362 nan 8.370 nan 0.000 0.486 60 L N 0.606 121.824 121.223 -0.007 0.000 2.289 60 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 60 L C -0.000 176.868 176.870 -0.003 0.000 1.049 60 L CA -0.776 54.062 54.840 -0.004 0.000 0.804 60 L CB 1.236 43.292 42.059 -0.005 0.000 1.195 60 L HN -0.116 nan 8.230 nan 0.000 0.428 61 D N 1.373 121.773 120.400 0.000 0.000 2.313 61 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 61 D C 0.948 177.252 176.300 0.006 0.000 1.094 61 D CA 1.097 55.098 54.000 0.002 0.000 0.925 61 D CB 1.483 42.285 40.800 0.003 0.000 1.188 61 D HN 0.736 nan 8.370 nan 0.000 0.430 62 G N 0.094 108.898 108.800 0.007 0.000 2.179 62 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 62 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 62 G C 0.078 174.986 174.900 0.015 0.000 0.977 62 G CA 0.365 45.474 45.100 0.014 0.000 0.641 62 G HN 0.468 nan 8.290 nan 0.000 0.533 63 V N 0.439 120.356 119.914 0.005 0.000 2.483 63 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 63 V C 0.242 176.328 176.094 -0.014 0.000 1.035 63 V CA -0.470 61.829 62.300 -0.001 0.000 0.896 63 V CB 1.776 33.593 31.823 -0.010 0.000 0.986 63 V HN 0.433 nan 8.190 nan 0.000 0.447 64 K N 3.027 123.417 120.400 -0.018 0.000 2.316 64 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 64 K C -1.552 175.022 176.600 -0.043 0.000 0.934 64 K CA -0.531 55.739 56.287 -0.028 0.000 0.802 64 K CB 2.188 34.674 32.500 -0.023 0.000 1.171 64 K HN 0.481 nan 8.250 nan 0.000 0.426 65 V N 3.033 122.913 119.914 -0.056 0.000 2.459 65 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 65 V C -0.640 175.416 176.094 -0.063 0.000 1.029 65 V CA -0.641 61.609 62.300 -0.082 0.000 0.874 65 V CB 1.561 33.321 31.823 -0.104 0.000 0.985 65 V HN 0.866 nan 8.190 nan 0.000 0.438 66 D N 1.358 121.711 120.400 -0.079 0.000 2.596 66 D HA 0.680 5.320 4.640 -0.000 0.000 0.262 66 D C -1.204 175.033 176.300 -0.104 0.000 1.210 66 D CA -0.160 53.802 54.000 -0.063 0.000 0.873 66 D CB 2.641 43.427 40.800 -0.023 0.000 1.408 66 D HN 0.568 nan 8.370 nan 0.000 0.441 67 V N -0.412 119.446 119.914 -0.092 0.000 2.960 67 V HA 0.874 4.994 4.120 -0.000 0.000 0.315 67 V C -1.372 174.623 176.094 -0.165 0.000 1.087 67 V CA -0.399 61.811 62.300 -0.150 0.000 0.982 67 V CB 1.940 33.667 31.823 -0.161 0.000 1.039 67 V HN 0.694 nan 8.190 nan 0.000 0.437 68 H N 1.698 120.548 119.070 -0.367 0.000 2.947 68 H HA 0.586 5.142 4.556 -0.000 0.000 0.354 68 H C -0.138 175.000 175.328 -0.316 0.000 1.085 68 H CA -0.485 55.379 56.048 -0.305 0.000 1.253 68 H CB 1.726 31.342 29.762 -0.243 0.000 1.757 68 H HN 0.829 nan 8.280 nan 0.000 0.523 69 H N 2.036 120.837 119.070 -0.448 0.000 2.648 69 H HA 0.254 4.809 4.556 -0.000 0.000 0.265 69 H C 1.071 176.157 175.328 -0.404 0.000 0.961 69 H CA 0.696 56.554 56.048 -0.316 0.000 1.185 69 H CB 0.945 30.608 29.762 -0.165 0.000 1.449 69 H HN 0.605 nan 8.280 nan 0.000 0.523 70 G N 0.843 109.220 108.800 -0.705 0.000 3.039 70 G HA2 0.356 4.315 3.960 -0.000 0.000 0.159 70 G HA3 0.356 4.315 3.960 -0.000 0.000 0.159 70 G C -0.691 174.166 174.900 -0.071 0.000 1.284 70 G CA -0.690 44.233 45.100 -0.294 0.000 0.996 70 G HN 0.109 nan 8.290 nan 0.000 0.592 71 L N 0.726 122.035 121.223 0.142 0.000 2.410 71 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 71 L C 1.612 178.668 176.870 0.310 0.000 1.144 71 L CA -0.265 54.679 54.840 0.172 0.000 0.863 71 L CB 1.085 43.208 42.059 0.106 0.000 1.140 71 L HN 0.447 nan 8.230 nan 0.000 0.463 72 L N 5.848 127.196 121.223 0.208 0.000 2.013 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 72 L C 2.096 179.017 176.870 0.086 0.000 1.073 72 L CA 2.429 57.365 54.840 0.161 0.000 0.753 72 L CB -0.571 41.538 42.059 0.084 0.000 0.890 72 L HN 0.686 nan 8.230 nan 0.000 0.432 73 V N -3.406 116.558 119.914 0.083 0.000 2.720 73 V HA -0.191 3.928 4.120 -0.000 0.000 0.256 73 V C 2.044 178.089 176.094 -0.082 0.000 1.082 73 V CA 1.849 64.187 62.300 0.063 0.000 1.101 73 V CB -1.116 30.765 31.823 0.097 0.000 0.693 73 V HN 0.398 nan 8.190 nan 0.000 0.479 74 D N -0.373 120.004 120.400 -0.038 0.000 2.144 74 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 74 D C 1.838 178.040 176.300 -0.162 0.000 0.978 74 D CA 1.813 55.761 54.000 -0.087 0.000 0.833 74 D CB -0.365 40.461 40.800 0.043 0.000 0.961 74 D HN 0.657 nan 8.370 nan 0.000 0.470 75 Y N 1.392 121.461 120.300 -0.385 0.000 2.128 75 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 75 Y C 2.165 177.957 175.900 -0.179 0.000 1.154 75 Y CA 1.450 59.291 58.100 -0.432 0.000 1.149 75 Y CB -0.301 37.738 38.460 -0.703 0.000 0.976 75 Y HN -0.088 nan 8.280 nan 0.000 0.505 76 L N -0.054 121.207 121.223 0.063 0.000 2.046 76 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 76 L C 2.414 179.253 176.870 -0.050 0.000 1.077 76 L CA 1.753 56.658 54.840 0.109 0.000 0.747 76 L CB -0.590 41.639 42.059 0.282 0.000 0.896 76 L HN 0.155 nan 8.230 nan 0.000 0.432 77 K N 0.269 120.490 120.400 -0.298 0.000 2.026 77 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 77 K C 2.189 178.610 176.600 -0.298 0.000 1.048 77 K CA 1.296 57.321 56.287 -0.436 0.000 0.929 77 K CB -0.145 32.001 32.500 -0.591 0.000 0.713 77 K HN 0.152 nan 8.250 nan 0.000 0.439 78 K N 0.459 120.631 120.400 -0.380 0.000 2.074 78 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 78 K C 1.285 177.559 176.600 -0.544 0.000 1.048 78 K CA 1.465 57.452 56.287 -0.500 0.000 0.926 78 K CB 0.038 32.108 32.500 -0.716 0.000 0.713 78 K HN 0.296 nan 8.250 nan 0.000 0.444 79 H N -1.361 117.538 119.070 -0.285 0.000 2.549 79 H HA 0.164 4.719 4.556 -0.000 0.000 0.279 79 H C 0.743 176.000 175.328 -0.120 0.000 1.018 79 H CA 0.635 56.540 56.048 -0.239 0.000 1.175 79 H CB 0.845 30.378 29.762 -0.381 0.000 1.485 79 H HN 0.515 nan 8.280 nan 0.000 0.543 80 G N 1.747 110.543 108.800 -0.007 0.000 2.249 80 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 80 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 80 G C 0.096 175.040 174.900 0.074 0.000 1.036 80 G CA 0.192 45.315 45.100 0.039 0.000 0.824 80 G HN 0.354 nan 8.290 nan 0.000 0.504 81 I N -0.876 119.755 120.570 0.100 0.000 2.353 81 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 81 I C 1.033 177.213 176.117 0.104 0.000 0.992 81 I CA -0.526 60.821 61.300 0.078 0.000 1.268 81 I CB 1.737 39.788 38.000 0.084 0.000 1.387 81 I HN 0.009 nan 8.210 nan 0.000 0.478 82 K N 4.143 124.534 120.400 -0.016 0.000 2.413 82 K HA 0.347 4.666 4.320 -0.000 0.000 0.204 82 K C -0.891 175.598 176.600 -0.186 0.000 1.041 82 K CA 0.060 56.261 56.287 -0.143 0.000 1.082 82 K CB 1.033 33.448 32.500 -0.141 0.000 0.871 82 K HN 0.326 nan 8.250 nan 0.000 0.535 83 V N 1.800 121.608 119.914 -0.177 0.000 2.638 83 V HA 0.377 4.496 4.120 -0.000 0.000 0.306 83 V C -1.243 174.700 176.094 -0.253 0.000 1.052 83 V CA -1.016 61.130 62.300 -0.256 0.000 0.885 83 V CB 1.985 33.550 31.823 -0.429 0.000 0.999 83 V HN -0.022 nan 8.190 nan 0.000 0.424 84 L N 5.006 126.094 121.223 -0.224 0.000 2.341 84 L HA 0.734 5.074 4.340 -0.000 0.000 0.278 84 L C -0.424 176.302 176.870 -0.240 0.000 1.005 84 L CA -0.160 54.569 54.840 -0.185 0.000 0.818 84 L CB 2.056 44.030 42.059 -0.141 0.000 1.259 84 L HN 0.480 nan 8.230 nan 0.000 0.418 85 V N 5.179 124.988 119.914 -0.175 0.000 2.513 85 V HA 0.712 4.831 4.120 -0.000 0.000 0.299 85 V C -0.148 175.881 176.094 -0.109 0.000 1.035 85 V CA -0.802 61.389 62.300 -0.180 0.000 0.889 85 V CB 1.739 33.481 31.823 -0.136 0.000 0.988 85 V HN 0.656 nan 8.190 nan 0.000 0.440 86 R N 2.110 122.457 120.500 -0.255 0.000 2.808 86 R HA 0.663 5.003 4.340 -0.000 0.000 0.272 86 R C -0.147 176.208 176.300 0.092 0.000 0.995 86 R CA -0.630 55.444 56.100 -0.043 0.000 0.917 86 R CB 2.332 32.508 30.300 -0.207 0.000 1.217 86 R HN 0.859 nan 8.270 nan 0.000 0.471 87 G N 0.952 109.910 108.800 0.263 0.000 2.410 87 G HA2 0.615 4.575 3.960 -0.000 0.000 0.330 87 G HA3 0.615 4.575 3.960 -0.000 0.000 0.330 87 G C -0.772 174.314 174.900 0.309 0.000 1.142 87 G CA -0.606 44.645 45.100 0.253 0.000 0.902 87 G HN 0.261 nan 8.290 nan 0.000 0.491 88 L N 1.532 122.896 121.223 0.234 0.000 2.325 88 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 88 L C 0.298 177.204 176.870 0.060 0.000 1.004 88 L CA -0.653 54.279 54.840 0.153 0.000 0.823 88 L CB 1.851 43.974 42.059 0.107 0.000 1.236 88 L HN 0.468 nan 8.230 nan 0.000 0.415 89 R N 1.315 121.824 120.500 0.016 0.000 2.873 89 R HA 0.572 4.911 4.340 -0.000 0.000 0.264 89 R C 0.778 176.976 176.300 -0.170 0.000 1.026 89 R CA -0.527 55.519 56.100 -0.090 0.000 1.002 89 R CB 1.688 31.941 30.300 -0.079 0.000 1.174 89 R HN 0.711 nan 8.270 nan 0.000 0.488 90 A N 0.901 123.502 122.820 -0.365 0.000 2.024 90 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 90 A C 1.599 179.052 177.584 -0.218 0.000 1.164 90 A CA 2.011 53.823 52.037 -0.375 0.000 0.643 90 A CB -0.472 18.087 19.000 -0.735 0.000 0.806 90 A HN 0.483 nan 8.150 nan 0.000 0.451 91 V N -3.245 116.547 119.914 -0.203 0.000 3.596 91 V HA 0.185 4.305 4.120 -0.000 0.000 0.289 91 V C 0.532 176.617 176.094 -0.015 0.000 1.336 91 V CA 0.309 62.571 62.300 -0.065 0.000 1.137 91 V CB -1.145 30.660 31.823 -0.030 0.000 0.966 91 V HN 0.223 nan 8.190 nan 0.000 0.428 92 T N 2.379 116.932 114.554 -0.002 0.000 2.916 92 T HA 0.099 4.449 4.350 -0.000 0.000 0.303 92 T C -0.022 174.736 174.700 0.097 0.000 1.025 92 T CA 0.464 62.606 62.100 0.071 0.000 1.142 92 T CB 0.748 69.674 68.868 0.097 0.000 0.947 92 T HN 0.547 nan 8.240 nan 0.000 0.544 93 D N 1.908 122.386 120.400 0.129 0.000 2.416 93 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 93 D C 0.702 177.136 176.300 0.223 0.000 1.250 93 D CA -0.277 53.815 54.000 0.153 0.000 0.967 93 D CB -0.028 40.831 40.800 0.099 0.000 1.059 93 D HN 0.597 nan 8.370 nan 0.000 0.512 94 Y N 3.717 124.038 120.300 0.036 0.000 2.224 94 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 94 Y C 1.479 177.369 175.900 -0.017 0.000 1.146 94 Y CA 1.713 59.797 58.100 -0.027 0.000 1.182 94 Y CB 0.257 38.680 38.460 -0.061 0.000 0.983 94 Y HN 0.338 nan 8.280 nan 0.000 0.524 95 E N -1.060 119.109 120.200 -0.052 0.000 2.152 95 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 95 E C 1.821 178.393 176.600 -0.046 0.000 0.983 95 E CA 1.271 57.595 56.400 -0.126 0.000 0.818 95 E CB -0.631 29.069 29.700 0.001 0.000 0.758 95 E HN 0.709 nan 8.360 nan 0.000 0.467 96 Y N 1.676 121.933 120.300 -0.072 0.000 2.200 96 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 96 Y C 1.795 177.677 175.900 -0.029 0.000 1.137 96 Y CA 1.374 59.452 58.100 -0.036 0.000 1.163 96 Y CB 0.113 38.569 38.460 -0.007 0.000 0.988 96 Y HN -0.094 nan 8.280 nan 0.000 0.518 97 E N 0.743 120.814 120.200 -0.215 0.000 2.077 97 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 97 E C 2.361 178.851 176.600 -0.183 0.000 0.989 97 E CA 1.487 57.757 56.400 -0.217 0.000 0.800 97 E CB -0.532 29.143 29.700 -0.042 0.000 0.746 97 E HN 0.560 nan 8.360 nan 0.000 0.452 98 L N 0.718 121.752 121.223 -0.315 0.000 2.017 98 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 98 L C 2.907 179.679 176.870 -0.163 0.000 1.073 98 L CA 1.412 56.079 54.840 -0.289 0.000 0.745 98 L CB -0.531 41.263 42.059 -0.443 0.000 0.894 98 L HN 0.194 nan 8.230 nan 0.000 0.432 99 Q N 0.114 119.820 119.800 -0.156 0.000 2.077 99 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 99 Q C 2.323 178.267 176.000 -0.093 0.000 0.989 99 Q CA 2.184 57.929 55.803 -0.097 0.000 0.853 99 Q CB -0.122 28.581 28.738 -0.058 0.000 0.907 99 Q HN 0.437 nan 8.270 nan 0.000 0.418 100 M N -0.525 118.982 119.600 -0.155 0.000 2.156 100 M HA -0.094 4.385 4.480 -0.000 0.000 0.264 100 M C 2.075 178.331 176.300 -0.073 0.000 1.067 100 M CA 1.477 56.689 55.300 -0.147 0.000 1.131 100 M CB -0.101 32.312 32.600 -0.310 0.000 1.368 100 M HN 0.362 nan 8.290 nan 0.000 0.416 101 A N 0.656 123.456 122.820 -0.033 0.000 1.883 101 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 101 A C 1.985 179.569 177.584 0.000 0.000 1.186 101 A CA 1.723 53.772 52.037 0.021 0.000 0.624 101 A CB -1.135 17.949 19.000 0.140 0.000 0.822 101 A HN 0.571 nan 8.150 nan 0.000 0.444 102 L N -0.985 120.229 121.223 -0.015 0.000 2.093 102 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 102 L C 3.091 179.956 176.870 -0.008 0.000 1.085 102 L CA 0.977 55.808 54.840 -0.014 0.000 0.755 102 L CB -0.543 41.499 42.059 -0.027 0.000 0.904 102 L HN 0.450 nan 8.230 nan 0.000 0.435 103 A N 0.189 123.001 122.820 -0.013 0.000 1.873 103 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 103 A C 2.066 179.659 177.584 0.014 0.000 1.186 103 A CA 1.775 53.812 52.037 -0.002 0.000 0.616 103 A CB -0.539 18.456 19.000 -0.008 0.000 0.823 103 A HN 0.396 nan 8.150 nan 0.000 0.442 104 N N -0.172 118.535 118.700 0.012 0.000 2.166 104 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 104 N C 1.650 177.193 175.510 0.053 0.000 1.019 104 N CA 1.723 54.795 53.050 0.037 0.000 0.856 104 N CB -0.284 38.214 38.487 0.019 0.000 0.993 104 N HN 0.586 nan 8.380 nan 0.000 0.426 105 K N 1.577 121.987 120.400 0.017 0.000 2.155 105 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 105 K C 1.819 178.434 176.600 0.026 0.000 1.052 105 K CA 1.076 57.364 56.287 0.001 0.000 0.948 105 K CB -0.003 32.487 32.500 -0.016 0.000 0.728 105 K HN 0.092 nan 8.250 nan 0.000 0.448 106 K N 0.457 120.873 120.400 0.028 0.000 2.057 106 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 106 K C 1.582 178.213 176.600 0.052 0.000 1.050 106 K CA 1.683 57.989 56.287 0.031 0.000 0.935 106 K CB -0.358 32.153 32.500 0.019 0.000 0.715 106 K HN 0.212 nan 8.250 nan 0.000 0.439 107 L N -0.818 120.445 121.223 0.067 0.000 2.395 107 L HA 0.082 4.421 4.340 -0.000 0.000 0.218 107 L C 0.307 177.262 176.870 0.141 0.000 1.130 107 L CA 0.123 55.009 54.840 0.077 0.000 0.826 107 L CB 0.010 42.107 42.059 0.063 0.000 0.941 107 L HN 0.235 nan 8.230 nan 0.000 0.451 108 Y N -0.336 119.959 120.300 -0.009 0.000 2.422 108 Y HA 0.159 4.709 4.550 -0.000 0.000 0.344 108 Y C 1.049 176.942 175.900 -0.012 0.000 1.097 108 Y CA -1.616 56.476 58.100 -0.012 0.000 1.307 108 Y CB 0.526 38.977 38.460 -0.015 0.000 1.102 108 Y HN 0.032 nan 8.280 nan 0.000 0.520 109 S N 0.828 116.625 115.700 0.162 0.000 2.423 109 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 109 S C 0.901 175.446 174.600 -0.091 0.000 1.014 109 S CA 1.477 59.689 58.200 0.020 0.000 0.965 109 S CB 0.140 63.364 63.200 0.041 0.000 0.785 109 S HN 0.629 nan 8.310 nan 0.000 0.495 110 D N 1.008 121.297 120.400 -0.185 0.000 2.363 110 D HA 0.162 4.801 4.640 -0.000 0.000 0.220 110 D C 0.465 176.495 176.300 -0.450 0.000 0.994 110 D CA 0.051 53.887 54.000 -0.273 0.000 0.890 110 D CB -0.171 40.525 40.800 -0.174 0.000 0.906 110 D HN 0.356 nan 8.370 nan 0.000 0.530 111 L N 1.382 122.217 121.223 -0.646 0.000 2.426 111 L HA 0.187 4.526 4.340 -0.000 0.000 0.271 111 L C -0.219 176.498 176.870 -0.256 0.000 1.169 111 L CA 0.206 54.721 54.840 -0.541 0.000 0.836 111 L CB 0.871 42.653 42.059 -0.463 0.000 1.112 111 L HN -0.333 nan 8.230 nan 0.000 0.465 112 E N 1.819 121.901 120.200 -0.197 0.000 2.224 112 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 112 E C -1.288 175.237 176.600 -0.124 0.000 0.878 112 E CA -0.338 55.993 56.400 -0.113 0.000 0.759 112 E CB 1.614 31.270 29.700 -0.074 0.000 1.164 112 E HN 0.661 nan 8.360 nan 0.000 0.414 113 T N 2.615 117.107 114.554 -0.103 0.000 2.767 113 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 113 T C -0.558 174.035 174.700 -0.178 0.000 0.963 113 T CA -0.450 61.531 62.100 -0.198 0.000 1.019 113 T CB 0.773 69.513 68.868 -0.213 0.000 0.923 113 T HN 0.145 nan 8.240 nan 0.000 0.468 114 V N 4.484 124.239 119.914 -0.265 0.000 2.495 114 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 114 V C -0.913 175.028 176.094 -0.254 0.000 1.031 114 V CA -0.833 61.415 62.300 -0.087 0.000 0.871 114 V CB 1.365 33.228 31.823 0.068 0.000 0.988 114 V HN 0.782 nan 8.190 nan 0.000 0.432 115 F N 4.676 124.663 119.950 0.061 0.000 2.458 115 F HA 0.606 5.133 4.527 -0.000 0.000 0.336 115 F C 0.123 175.953 175.800 0.049 0.000 1.114 115 F CA -0.545 57.489 58.000 0.056 0.000 0.987 115 F CB 1.479 40.517 39.000 0.063 0.000 1.130 115 F HN 0.138 nan 8.300 nan 0.000 0.458 116 L N 4.295 125.630 121.223 0.188 0.000 2.344 116 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 116 L C -0.359 176.592 176.870 0.135 0.000 1.035 116 L CA -1.120 53.793 54.840 0.122 0.000 0.807 116 L CB 1.437 43.525 42.059 0.048 0.000 1.237 116 L HN 0.365 nan 8.230 nan 0.000 0.442 117 I N 1.769 122.395 120.570 0.092 0.000 2.395 117 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 117 I C 0.758 176.919 176.117 0.073 0.000 1.023 117 I CA -0.303 61.041 61.300 0.072 0.000 1.350 117 I CB 1.199 39.224 38.000 0.042 0.000 1.409 117 I HN 0.601 nan 8.210 nan 0.000 0.507 118 A N 5.555 128.421 122.820 0.077 0.000 2.498 118 A HA 0.313 4.633 4.320 -0.000 0.000 0.239 118 A C 0.839 178.472 177.584 0.082 0.000 1.068 118 A CA -0.254 51.844 52.037 0.102 0.000 0.766 118 A CB -0.052 19.009 19.000 0.102 0.000 1.003 118 A HN 0.863 nan 8.150 nan 0.000 0.497 119 S N 1.789 117.562 115.700 0.122 0.000 2.576 119 S HA 0.095 4.564 4.470 -0.000 0.000 0.272 119 S C 0.664 175.285 174.600 0.034 0.000 1.352 119 S CA 0.347 58.588 58.200 0.068 0.000 1.021 119 S CB 0.402 63.639 63.200 0.063 0.000 0.887 119 S HN 0.671 nan 8.310 nan 0.000 0.542 120 E N 1.715 121.925 120.200 0.018 0.000 2.114 120 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 120 E C 2.005 178.646 176.600 0.070 0.000 1.008 120 E CA 2.130 58.570 56.400 0.066 0.000 0.810 120 E CB -0.342 29.395 29.700 0.063 0.000 0.739 120 E HN 0.915 nan 8.360 nan 0.000 0.456 121 K N -0.442 119.891 120.400 -0.112 0.000 2.211 121 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 121 K C 0.791 177.224 176.600 -0.278 0.000 1.050 121 K CA 1.135 57.263 56.287 -0.265 0.000 0.945 121 K CB -0.067 32.120 32.500 -0.523 0.000 0.732 121 K HN 0.099 nan 8.250 nan 0.000 0.451 122 F N 0.958 120.969 119.950 0.101 0.000 2.653 122 F HA 0.285 4.812 4.527 -0.000 0.000 0.304 122 F C 1.912 177.704 175.800 -0.013 0.000 1.092 122 F CA -0.655 57.375 58.000 0.050 0.000 1.279 122 F CB 0.600 39.620 39.000 0.033 0.000 1.044 122 F HN -0.016 nan 8.300 nan 0.000 0.564 123 S N -0.636 115.109 115.700 0.076 0.000 2.522 123 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 123 S C 1.126 175.408 174.600 -0.529 0.000 0.986 123 S CA 0.929 58.982 58.200 -0.245 0.000 0.929 123 S CB -0.293 62.652 63.200 -0.424 0.000 0.769 123 S HN 0.296 nan 8.310 nan 0.000 0.529 124 F N 1.142 121.091 119.950 -0.001 0.000 2.724 124 F HA 0.454 4.980 4.527 -0.000 0.000 0.310 124 F C 0.264 175.987 175.800 -0.128 0.000 1.107 124 F CA -0.884 57.087 58.000 -0.047 0.000 1.218 124 F CB 0.165 39.139 39.000 -0.043 0.000 1.042 124 F HN 0.112 nan 8.300 nan 0.000 0.540 125 I N -1.211 119.349 120.570 -0.017 0.000 2.707 125 I HA 0.889 5.059 4.170 -0.000 0.000 0.309 125 I C -0.073 175.960 176.117 -0.140 0.000 1.001 125 I CA -0.593 60.586 61.300 -0.201 0.000 1.129 125 I CB 2.109 39.912 38.000 -0.327 0.000 1.308 125 I HN -0.045 nan 8.210 nan 0.000 0.466 126 S N 1.955 117.554 115.700 -0.169 0.000 2.588 126 S HA 0.367 4.837 4.470 -0.000 0.000 0.269 126 S C 0.198 174.763 174.600 -0.058 0.000 1.157 126 S CA -0.448 57.703 58.200 -0.082 0.000 0.824 126 S CB 1.322 64.498 63.200 -0.041 0.000 1.126 126 S HN 0.663 nan 8.310 nan 0.000 0.464 127 S N 1.245 116.963 115.700 0.031 0.000 2.383 127 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 127 S C 1.994 176.634 174.600 0.067 0.000 1.030 127 S CA 1.766 60.021 58.200 0.092 0.000 1.002 127 S CB -0.592 62.705 63.200 0.161 0.000 0.829 127 S HN 0.789 nan 8.310 nan 0.000 0.467 128 S N 1.102 116.822 115.700 0.033 0.000 2.368 128 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 128 S C 1.851 176.464 174.600 0.022 0.000 1.030 128 S CA 1.161 59.375 58.200 0.023 0.000 0.999 128 S CB -0.434 62.767 63.200 0.003 0.000 0.844 128 S HN 0.385 nan 8.310 nan 0.000 0.459 129 L N 1.795 123.006 121.223 -0.021 0.000 2.017 129 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 129 L C 2.305 179.197 176.870 0.036 0.000 1.073 129 L CA 1.738 56.550 54.840 -0.048 0.000 0.745 129 L CB -0.977 40.952 42.059 -0.218 0.000 0.894 129 L HN 0.220 nan 8.230 nan 0.000 0.432 130 V N 0.063 120.009 119.914 0.053 0.000 2.252 130 V HA -0.360 3.759 4.120 -0.000 0.000 0.249 130 V C 2.663 178.890 176.094 0.222 0.000 1.056 130 V CA 2.360 64.811 62.300 0.252 0.000 1.022 130 V CB -0.738 31.223 31.823 0.230 0.000 0.641 130 V HN 0.482 nan 8.190 nan 0.000 0.445 131 K N -0.391 120.095 120.400 0.144 0.000 2.057 131 K HA -0.242 4.077 4.320 -0.000 0.000 0.207 131 K C 2.263 178.903 176.600 0.066 0.000 1.049 131 K CA 1.783 58.129 56.287 0.098 0.000 0.931 131 K CB -0.215 32.322 32.500 0.061 0.000 0.714 131 K HN 0.588 nan 8.250 nan 0.000 0.440 132 E N 0.772 121.022 120.200 0.084 0.000 2.077 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 132 E C 1.902 178.623 176.600 0.202 0.000 0.989 132 E CA 1.188 57.650 56.400 0.103 0.000 0.800 132 E CB 0.170 29.961 29.700 0.152 0.000 0.746 132 E HN 0.025 nan 8.360 nan 0.000 0.452 133 V N 1.130 121.195 119.914 0.253 0.000 2.307 133 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 133 V C 2.473 178.701 176.094 0.224 0.000 1.045 133 V CA 1.752 64.235 62.300 0.306 0.000 1.024 133 V CB -0.755 31.331 31.823 0.439 0.000 0.651 133 V HN 0.457 nan 8.190 nan 0.000 0.449 134 A N 0.405 123.332 122.820 0.178 0.000 1.908 134 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 134 A C 2.188 179.807 177.584 0.058 0.000 1.181 134 A CA 2.220 54.326 52.037 0.115 0.000 0.627 134 A CB -0.699 18.372 19.000 0.120 0.000 0.818 134 A HN 0.562 nan 8.150 nan 0.000 0.445 135 L N -2.055 119.163 121.223 -0.009 0.000 2.127 135 L HA -0.144 4.195 4.340 -0.000 0.000 0.211 135 L C 1.656 178.421 176.870 -0.174 0.000 1.089 135 L CA 1.905 56.655 54.840 -0.149 0.000 0.757 135 L CB -0.609 41.267 42.059 -0.307 0.000 0.899 135 L HN 0.390 nan 8.230 nan 0.000 0.434 136 Y N 0.566 120.892 120.300 0.043 0.000 2.493 136 Y HA 0.470 5.020 4.550 0.000 0.000 0.275 136 Y C 1.768 177.687 175.900 0.033 0.000 1.183 136 Y CA -0.165 57.956 58.100 0.035 0.000 1.258 136 Y CB -0.107 38.377 38.460 0.040 0.000 1.108 136 Y HN 0.288 nan 8.280 nan 0.000 0.521 137 G N -0.119 108.766 108.800 0.141 0.000 2.136 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 137 G C 0.674 175.621 174.900 0.078 0.000 0.989 137 G CA -0.044 45.110 45.100 0.090 0.000 0.682 137 G HN 0.735 nan 8.290 nan 0.000 0.522 138 G N -0.623 108.237 108.800 0.100 0.000 2.539 138 G HA2 0.461 4.421 3.960 -0.000 0.000 0.258 138 G HA3 0.461 4.421 3.960 -0.000 0.000 0.258 138 G C -0.285 174.618 174.900 0.007 0.000 1.202 138 G CA 0.296 45.431 45.100 0.060 0.000 0.851 138 G HN 0.291 nan 8.290 nan 0.000 0.556 139 D N 0.141 120.503 120.400 -0.064 0.000 2.339 139 D HA 0.118 4.758 4.640 -0.000 0.000 0.256 139 D C 1.169 177.300 176.300 -0.280 0.000 1.214 139 D CA -0.382 53.539 54.000 -0.130 0.000 0.877 139 D CB 1.392 42.108 40.800 -0.140 0.000 1.111 139 D HN 0.217 nan 8.370 nan 0.000 0.478 140 V N 1.407 121.203 119.914 -0.196 0.000 3.271 140 V HA 0.146 4.266 4.120 -0.000 0.000 0.327 140 V C 1.641 177.622 176.094 -0.189 0.000 1.389 140 V CA -0.127 62.029 62.300 -0.240 0.000 1.156 140 V CB -0.137 31.775 31.823 0.149 0.000 1.103 140 V HN 0.430 nan 8.190 nan 0.000 0.453 141 T N 1.357 115.792 114.554 -0.198 0.000 2.737 141 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 141 T C 1.621 176.266 174.700 -0.092 0.000 1.040 141 T CA 2.516 64.551 62.100 -0.109 0.000 1.142 141 T CB -0.139 68.666 68.868 -0.104 0.000 0.861 141 T HN 0.570 nan 8.240 nan 0.000 0.456 142 E N -0.694 119.371 120.200 -0.224 0.000 2.481 142 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 142 E C 1.117 177.817 176.600 0.166 0.000 1.047 142 E CA 0.391 56.734 56.400 -0.094 0.000 0.867 142 E CB 0.022 29.610 29.700 -0.186 0.000 0.858 142 E HN 0.629 nan 8.360 nan 0.000 0.513 143 W N -0.441 120.933 121.300 0.123 0.000 2.940 143 W HA 0.304 4.964 4.660 -0.001 0.000 0.297 143 W C 0.262 176.799 176.519 0.030 0.000 1.149 143 W CA -0.084 57.335 57.345 0.123 0.000 1.564 143 W CB -0.110 29.413 29.460 0.105 0.000 1.010 143 W HN -0.200 nan 8.180 nan 0.000 0.578 144 V N -1.994 118.053 119.914 0.221 0.000 3.040 144 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 144 V C -2.701 173.436 176.094 0.073 0.000 1.115 144 V CA -3.252 59.121 62.300 0.121 0.000 0.998 144 V CB 1.583 33.486 31.823 0.133 0.000 1.042 144 V HN -0.398 nan 8.190 nan 0.000 0.433 145 P HA 0.281 nan 4.420 nan 0.000 0.269 145 P C -2.140 175.172 177.300 0.021 0.000 1.215 145 P CA -1.342 61.772 63.100 0.024 0.000 0.780 145 P CB 0.071 31.773 31.700 0.004 0.000 0.898 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 1.030 178.334 177.300 0.007 0.000 1.150 146 P CA 1.609 64.717 63.100 0.012 0.000 0.837 146 P CB 0.084 31.789 31.700 0.008 0.000 0.786 147 E N -0.177 120.021 120.200 -0.003 0.000 2.097 147 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 147 E C 2.110 178.697 176.600 -0.022 0.000 1.000 147 E CA 1.207 57.597 56.400 -0.017 0.000 0.804 147 E CB -1.082 28.598 29.700 -0.033 0.000 0.740 147 E HN 0.084 nan 8.360 nan 0.000 0.454 148 V N 0.551 120.455 119.914 -0.016 0.000 2.407 148 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 148 V C 2.166 178.287 176.094 0.044 0.000 1.041 148 V CA 1.517 63.809 62.300 -0.013 0.000 1.040 148 V CB -0.720 31.106 31.823 0.006 0.000 0.671 148 V HN 0.351 nan 8.190 nan 0.000 0.455 149 A N 0.145 122.995 122.820 0.049 0.000 1.908 149 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 149 A C 2.390 180.010 177.584 0.059 0.000 1.181 149 A CA 2.209 54.282 52.037 0.060 0.000 0.627 149 A CB -0.572 18.451 19.000 0.038 0.000 0.818 149 A HN 0.470 nan 8.150 nan 0.000 0.445 150 R N -0.556 119.968 120.500 0.041 0.000 2.080 150 R HA -0.134 4.205 4.340 -0.000 0.000 0.236 150 R C 2.392 178.731 176.300 0.066 0.000 1.137 150 R CA 1.557 57.681 56.100 0.041 0.000 0.943 150 R CB -0.446 29.868 30.300 0.023 0.000 0.846 150 R HN 0.459 nan 8.270 nan 0.000 0.431 151 A N 0.784 123.643 122.820 0.064 0.000 1.940 151 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 151 A C 2.190 179.939 177.584 0.274 0.000 1.176 151 A CA 1.284 53.394 52.037 0.121 0.000 0.631 151 A CB -0.548 18.437 19.000 -0.025 0.000 0.814 151 A HN 0.351 nan 8.150 nan 0.000 0.446 152 L N -0.434 120.942 121.223 0.254 0.000 2.056 152 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 152 L C 2.382 179.334 176.870 0.136 0.000 1.078 152 L CA 1.202 56.195 54.840 0.255 0.000 0.749 152 L CB -0.582 41.600 42.059 0.205 0.000 0.901 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 N N 0.129 118.890 118.700 0.101 0.000 2.069 153 N HA -0.205 4.534 4.740 -0.000 0.000 0.191 153 N C 1.713 177.258 175.510 0.057 0.000 1.031 153 N CA 1.415 54.504 53.050 0.064 0.000 0.852 153 N CB -0.231 38.286 38.487 0.050 0.000 1.018 153 N HN 0.395 nan 8.380 nan 0.000 0.423 154 E N 0.470 120.714 120.200 0.073 0.000 2.038 154 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 154 E C 1.835 178.466 176.600 0.051 0.000 1.000 154 E CA 1.151 57.589 56.400 0.063 0.000 0.803 154 E CB -0.090 29.657 29.700 0.079 0.000 0.750 154 E HN 0.122 nan 8.360 nan 0.000 0.448 155 K N 1.389 121.831 120.400 0.070 0.000 2.113 155 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 155 K C 2.000 178.576 176.600 -0.040 0.000 1.047 155 K CA 1.027 57.308 56.287 -0.010 0.000 0.928 155 K CB -0.429 32.007 32.500 -0.106 0.000 0.716 155 K HN 0.144 nan 8.250 nan 0.000 0.446 156 L N -0.336 120.877 121.223 -0.017 0.000 2.551 156 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 156 L C 1.381 178.242 176.870 -0.015 0.000 1.153 156 L CA 1.426 56.250 54.840 -0.026 0.000 0.851 156 L CB -0.006 42.046 42.059 -0.011 0.000 0.959 156 L HN 0.063 nan 8.230 nan 0.000 0.451 157 K N -0.556 119.842 120.400 -0.004 0.000 2.190 157 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 157 K C 0.666 177.262 176.600 -0.007 0.000 1.045 157 K CA -0.051 56.235 56.287 -0.001 0.000 0.976 157 K CB -0.001 32.504 32.500 0.009 0.000 0.849 157 K HN 0.331 nan 8.250 nan 0.000 0.468 158 E N 0.000 120.196 120.200 -0.006 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 158 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440