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 1qmv_1_G DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.238 58.200 0.063 0.000 1.107 3 S CB 0.000 63.323 63.200 0.205 0.000 0.593 4 G N 5.118 113.902 108.800 -0.027 0.000 2.574 4 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.301 4 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.301 4 G C 0.476 175.319 174.900 -0.095 0.000 1.166 4 G CA 0.687 45.748 45.100 -0.065 0.000 0.971 4 G HN 0.685 nan 8.290 nan 0.000 0.542 5 N N 2.193 120.795 118.700 -0.163 0.000 2.280 5 N HA 0.432 5.171 4.740 -0.002 0.000 0.192 5 N C 0.813 176.192 175.510 -0.219 0.000 1.109 5 N CA 0.874 53.823 53.050 -0.168 0.000 0.855 5 N CB 0.458 38.844 38.487 -0.168 0.000 0.974 5 N HN 0.945 nan 8.380 nan 0.000 0.482 6 A N 1.585 124.241 122.820 -0.273 0.000 2.396 6 A HA 0.430 4.749 4.320 -0.002 0.000 0.279 6 A C 0.058 177.599 177.584 -0.071 0.000 1.165 6 A CA -0.106 51.777 52.037 -0.257 0.000 0.824 6 A CB 0.333 19.149 19.000 -0.306 0.000 1.100 6 A HN -0.039 nan 8.150 nan 0.000 0.516 7 R N 3.066 123.535 120.500 -0.053 0.000 2.532 7 R HA 0.323 4.661 4.340 -0.002 0.000 0.297 7 R C -0.534 175.771 176.300 0.009 0.000 0.984 7 R CA -0.876 55.218 56.100 -0.010 0.000 0.884 7 R CB 1.163 31.447 30.300 -0.027 0.000 1.182 7 R HN 0.668 nan 8.270 nan 0.000 0.442 8 I N 1.654 122.244 120.570 0.032 0.000 2.775 8 I HA -0.062 4.107 4.170 -0.002 0.000 0.290 8 I C 1.567 177.688 176.117 0.008 0.000 1.203 8 I CA 1.503 62.820 61.300 0.028 0.000 1.433 8 I CB 0.082 38.108 38.000 0.044 0.000 1.354 8 I HN 0.967 nan 8.210 nan 0.000 0.579 9 G N 5.273 114.069 108.800 -0.007 0.000 2.179 9 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 9 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 9 G C 0.369 175.259 174.900 -0.017 0.000 0.977 9 G CA -0.081 45.014 45.100 -0.009 0.000 0.641 9 G HN 0.514 nan 8.290 nan 0.000 0.533 10 K N 0.275 120.661 120.400 -0.023 0.000 2.238 10 K HA 0.585 4.904 4.320 -0.002 0.000 0.239 10 K C -2.763 173.812 176.600 -0.041 0.000 0.987 10 K CA -2.334 53.934 56.287 -0.032 0.000 0.857 10 K CB 1.048 33.527 32.500 -0.035 0.000 1.154 10 K HN -0.071 nan 8.250 nan 0.000 0.439 11 P HA -0.024 nan 4.420 nan 0.000 0.262 11 P C -0.766 176.500 177.300 -0.057 0.000 1.182 11 P CA 0.217 63.288 63.100 -0.048 0.000 0.761 11 P CB 0.315 31.986 31.700 -0.048 0.000 0.795 12 A N 6.101 128.900 122.820 -0.034 0.000 2.483 12 A HA 0.298 4.617 4.320 -0.002 0.000 0.238 12 A C -1.984 175.565 177.584 -0.058 0.000 1.070 12 A CA -1.040 50.983 52.037 -0.023 0.000 0.770 12 A CB -1.184 17.886 19.000 0.117 0.000 1.008 12 A HN 0.419 nan 8.150 nan 0.000 0.497 13 P HA 0.052 nan 4.420 nan 0.000 0.263 13 P C -0.329 177.016 177.300 0.074 0.000 1.195 13 P CA 0.163 63.155 63.100 -0.179 0.000 0.762 13 P CB 0.384 31.773 31.700 -0.519 0.000 0.799 14 D N 2.773 123.188 120.400 0.025 0.000 2.390 14 D HA 0.216 4.855 4.640 -0.002 0.000 0.236 14 D C -0.620 175.771 176.300 0.151 0.000 1.189 14 D CA 0.482 54.476 54.000 -0.010 0.000 0.887 14 D CB 0.142 40.910 40.800 -0.054 0.000 1.198 14 D HN 0.217 nan 8.370 nan 0.000 0.444 15 F N -1.487 118.504 119.950 0.070 0.000 2.654 15 F HA 0.584 5.110 4.527 -0.002 0.000 0.308 15 F C -1.313 174.501 175.800 0.024 0.000 1.108 15 F CA -1.219 56.814 58.000 0.055 0.000 0.957 15 F CB 1.047 40.078 39.000 0.052 0.000 1.309 15 F HN 0.314 nan 8.300 nan 0.000 0.446 16 K N 1.792 122.350 120.400 0.265 0.000 2.525 16 K HA 0.965 5.284 4.320 -0.002 0.000 0.254 16 K C -1.909 174.776 176.600 0.141 0.000 0.934 16 K CA -0.981 55.403 56.287 0.162 0.000 0.802 16 K CB 2.412 34.948 32.500 0.059 0.000 1.295 16 K HN 1.429 nan 8.250 nan 0.000 0.433 17 A N 1.468 124.357 122.820 0.115 0.000 2.612 17 A HA 0.574 4.893 4.320 -0.002 0.000 0.293 17 A C -1.052 176.538 177.584 0.009 0.000 1.075 17 A CA -0.842 51.217 52.037 0.037 0.000 0.680 17 A CB 1.776 20.776 19.000 0.000 0.000 1.279 17 A HN 0.600 nan 8.150 nan 0.000 0.411 18 T N 1.621 116.149 114.554 -0.044 0.000 2.814 18 T HA 0.571 4.920 4.350 -0.002 0.000 0.297 18 T C 0.389 175.047 174.700 -0.069 0.000 0.956 18 T CA 0.815 62.867 62.100 -0.080 0.000 1.123 18 T CB 0.814 69.569 68.868 -0.190 0.000 0.902 18 T HN 1.366 nan 8.240 nan 0.000 0.528 19 A N 2.982 125.797 122.820 -0.008 0.000 2.435 19 A HA 0.820 5.139 4.320 -0.002 0.000 0.296 19 A C -0.721 176.936 177.584 0.122 0.000 1.147 19 A CA -0.745 51.316 52.037 0.040 0.000 0.775 19 A CB 1.353 20.374 19.000 0.034 0.000 1.340 19 A HN 0.615 nan 8.150 nan 0.000 0.427 20 V N 0.933 120.935 119.914 0.147 0.000 2.347 20 V HA 0.496 4.615 4.120 -0.002 0.000 0.280 20 V C -0.683 175.462 176.094 0.085 0.000 1.021 20 V CA -0.323 62.089 62.300 0.187 0.000 0.847 20 V CB 0.996 32.943 31.823 0.207 0.000 0.990 20 V HN 0.574 nan 8.190 nan 0.000 0.444 21 V N 3.999 123.957 119.914 0.072 0.000 2.483 21 V HA 0.434 4.553 4.120 -0.002 0.000 0.297 21 V C -0.174 175.933 176.094 0.022 0.000 1.027 21 V CA -0.734 61.591 62.300 0.042 0.000 0.855 21 V CB 1.581 33.434 31.823 0.050 0.000 0.995 21 V HN 0.969 nan 8.190 nan 0.000 0.424 22 D N 4.259 124.666 120.400 0.011 0.000 2.697 22 D HA -0.196 4.443 4.640 -0.002 0.000 0.235 22 D C 1.336 177.627 176.300 -0.015 0.000 1.167 22 D CA 1.470 55.470 54.000 -0.000 0.000 0.656 22 D CB -0.816 39.986 40.800 0.003 0.000 1.025 22 D HN 1.453 nan 8.370 nan 0.000 0.419 23 G N -1.233 107.557 108.800 -0.017 0.000 2.187 23 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.261 23 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.261 23 G C 0.371 175.211 174.900 -0.100 0.000 1.000 23 G CA 0.976 46.053 45.100 -0.039 0.000 0.718 23 G HN 1.246 nan 8.290 nan 0.000 0.519 24 A N -1.128 121.634 122.820 -0.096 0.000 2.532 24 A HA 0.874 5.193 4.320 -0.002 0.000 0.290 24 A C -0.585 176.958 177.584 -0.069 0.000 1.143 24 A CA -0.899 51.021 52.037 -0.195 0.000 0.728 24 A CB 1.035 19.965 19.000 -0.116 0.000 1.317 24 A HN 0.590 nan 8.150 nan 0.000 0.414 25 F N 0.934 120.866 119.950 -0.029 0.000 2.396 25 F HA 0.688 5.214 4.527 -0.002 0.000 0.343 25 F C 0.611 176.394 175.800 -0.029 0.000 1.104 25 F CA -0.346 57.623 58.000 -0.051 0.000 1.161 25 F CB 1.196 40.138 39.000 -0.097 0.000 1.146 25 F HN 0.615 nan 8.300 nan 0.000 0.522 26 K N 1.334 121.841 120.400 0.180 0.000 2.532 26 K HA 0.318 4.637 4.320 -0.002 0.000 0.265 26 K C -1.278 175.360 176.600 0.064 0.000 0.948 26 K CA -0.744 55.601 56.287 0.095 0.000 0.842 26 K CB 1.746 34.289 32.500 0.072 0.000 1.392 26 K HN 0.449 nan 8.250 nan 0.000 0.436 27 E N 1.836 122.063 120.200 0.045 0.000 2.259 27 E HA 0.256 4.605 4.350 -0.002 0.000 0.281 27 E C -0.826 175.803 176.600 0.048 0.000 1.027 27 E CA -0.462 55.959 56.400 0.035 0.000 0.838 27 E CB 1.762 31.474 29.700 0.021 0.000 1.066 27 E HN 0.273 nan 8.360 nan 0.000 0.401 28 V N 3.765 123.725 119.914 0.077 0.000 2.656 28 V HA 0.429 4.548 4.120 -0.002 0.000 0.307 28 V C -0.205 175.986 176.094 0.162 0.000 1.051 28 V CA -0.739 61.643 62.300 0.137 0.000 0.893 28 V CB 1.965 33.901 31.823 0.189 0.000 0.999 28 V HN 0.644 nan 8.190 nan 0.000 0.426 29 K N 3.505 123.978 120.400 0.122 0.000 2.527 29 K HA 0.529 4.848 4.320 -0.002 0.000 0.260 29 K C 0.194 176.710 176.600 -0.140 0.000 0.937 29 K CA -0.849 55.428 56.287 -0.018 0.000 0.826 29 K CB 2.315 34.781 32.500 -0.055 0.000 1.359 29 K HN 0.331 nan 8.250 nan 0.000 0.434 30 L N 2.219 123.058 121.223 -0.640 0.000 2.081 30 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 30 L C 2.250 179.043 176.870 -0.130 0.000 1.080 30 L CA 2.775 57.256 54.840 -0.597 0.000 0.754 30 L CB -0.610 40.868 42.059 -0.969 0.000 0.893 30 L HN 0.957 nan 8.230 nan 0.000 0.433 31 S N -1.626 113.975 115.700 -0.165 0.000 2.465 31 S HA -0.181 4.288 4.470 -0.002 0.000 0.241 31 S C 1.535 176.063 174.600 -0.120 0.000 1.000 31 S CA 1.120 59.255 58.200 -0.108 0.000 0.964 31 S CB -0.843 62.294 63.200 -0.105 0.000 0.763 31 S HN 0.564 nan 8.310 nan 0.000 0.512 32 D N 0.560 120.843 120.400 -0.196 0.000 2.310 32 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 32 D C 0.493 176.463 176.300 -0.550 0.000 0.965 32 D CA 0.935 54.694 54.000 -0.401 0.000 0.879 32 D CB -0.299 40.134 40.800 -0.612 0.000 0.921 32 D HN 0.663 nan 8.370 nan 0.000 0.510 33 Y N 0.488 120.765 120.300 -0.038 0.000 2.524 33 Y HA 0.215 4.764 4.550 -0.002 0.000 0.266 33 Y C 0.562 176.453 175.900 -0.015 0.000 1.180 33 Y CA -0.477 57.617 58.100 -0.009 0.000 1.244 33 Y CB 0.022 38.487 38.460 0.009 0.000 1.125 33 Y HN -0.339 nan 8.280 nan 0.000 0.524 34 K N 0.434 120.859 120.400 0.041 0.000 2.524 34 K HA 0.150 4.468 4.320 -0.002 0.000 0.279 34 K C 1.240 177.862 176.600 0.038 0.000 0.993 34 K CA 1.292 57.592 56.287 0.020 0.000 1.030 34 K CB 0.035 32.527 32.500 -0.014 0.000 0.891 34 K HN 0.540 nan 8.250 nan 0.000 0.488 35 G N 2.267 111.094 108.800 0.043 0.000 2.199 35 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 35 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.254 35 G C -0.216 174.753 174.900 0.115 0.000 0.982 35 G CA 0.237 45.375 45.100 0.065 0.000 0.632 35 G HN 0.520 nan 8.290 nan 0.000 0.529 36 K N -0.734 119.750 120.400 0.139 0.000 2.328 36 K HA 0.642 4.961 4.320 -0.002 0.000 0.246 36 K C -0.682 176.041 176.600 0.205 0.000 0.955 36 K CA -1.025 55.389 56.287 0.212 0.000 0.817 36 K CB 1.530 34.177 32.500 0.245 0.000 1.208 36 K HN 0.049 nan 8.250 nan 0.000 0.432 37 Y N 0.574 120.954 120.300 0.133 0.000 2.326 37 Y HA 0.260 4.809 4.550 -0.002 0.000 0.333 37 Y C 0.034 175.991 175.900 0.096 0.000 1.240 37 Y CA -0.024 58.149 58.100 0.122 0.000 1.365 37 Y CB 1.030 39.584 38.460 0.157 0.000 1.289 37 Y HN 0.126 nan 8.280 nan 0.000 0.548 38 V N 3.241 123.233 119.914 0.131 0.000 2.760 38 V HA 0.371 4.490 4.120 -0.002 0.000 0.309 38 V C -1.165 174.953 176.094 0.040 0.000 1.077 38 V CA -1.022 61.283 62.300 0.008 0.000 0.910 38 V CB 2.006 33.781 31.823 -0.080 0.000 1.008 38 V HN 0.402 nan 8.190 nan 0.000 0.424 39 V N 5.761 125.645 119.914 -0.051 0.000 2.313 39 V HA 0.413 4.532 4.120 -0.002 0.000 0.278 39 V C -0.426 175.584 176.094 -0.140 0.000 1.017 39 V CA -0.436 61.819 62.300 -0.075 0.000 0.823 39 V CB 1.384 33.073 31.823 -0.224 0.000 1.010 39 V HN 0.644 nan 8.190 nan 0.000 0.443 40 L N 7.731 128.910 121.223 -0.074 0.000 2.264 40 L HA 0.692 5.031 4.340 -0.002 0.000 0.289 40 L C -0.685 176.144 176.870 -0.068 0.000 1.044 40 L CA -0.069 54.639 54.840 -0.221 0.000 0.807 40 L CB 0.820 42.680 42.059 -0.331 0.000 1.192 40 L HN 0.570 nan 8.230 nan 0.000 0.425 41 F N 3.783 123.521 119.950 -0.354 0.000 2.499 41 F HA 0.650 5.176 4.527 -0.002 0.000 0.333 41 F C -1.302 174.418 175.800 -0.133 0.000 1.138 41 F CA -1.283 56.611 58.000 -0.176 0.000 0.945 41 F CB 0.315 39.124 39.000 -0.317 0.000 1.181 41 F HN 0.213 nan 8.300 nan 0.000 0.435 42 F N 4.172 124.121 119.950 -0.002 0.000 2.382 42 F HA 0.564 5.090 4.527 -0.002 0.000 0.331 42 F C -0.106 175.788 175.800 0.155 0.000 1.121 42 F CA -0.485 57.478 58.000 -0.062 0.000 1.183 42 F CB 0.994 39.998 39.000 0.007 0.000 1.207 42 F HN 0.631 nan 8.300 nan 0.000 0.555 43 Y N 0.557 120.962 120.300 0.175 0.000 2.597 43 Y HA 0.505 5.054 4.550 -0.002 0.000 0.340 43 Y C -2.633 173.348 175.900 0.135 0.000 1.097 43 Y CA -2.633 55.581 58.100 0.189 0.000 1.037 43 Y CB 0.824 39.408 38.460 0.208 0.000 1.305 43 Y HN 0.216 nan 8.280 nan 0.000 0.463 44 P HA 0.035 nan 4.420 nan 0.000 0.213 44 P C -0.417 176.894 177.300 0.019 0.000 1.169 44 P CA 1.191 64.330 63.100 0.064 0.000 0.885 44 P CB 1.333 33.079 31.700 0.077 0.000 0.779 45 L N -0.669 120.641 121.223 0.145 0.000 2.493 45 L HA 0.350 4.689 4.340 -0.002 0.000 0.265 45 L C -0.697 176.178 176.870 0.009 0.000 0.954 45 L CA -1.049 53.815 54.840 0.040 0.000 0.844 45 L CB 2.333 44.371 42.059 -0.036 0.000 1.302 45 L HN -0.245 nan 8.230 nan 0.000 0.405 46 D N 1.781 122.123 120.400 -0.097 0.000 2.400 46 D HA 0.234 4.873 4.640 -0.002 0.000 0.238 46 D C 0.123 175.839 176.300 -0.972 0.000 1.157 46 D CA 0.649 54.175 54.000 -0.790 0.000 0.889 46 D CB 0.311 40.841 40.800 -0.450 0.000 1.199 46 D HN 0.349 nan 8.370 nan 0.000 0.436 47 F N -1.797 116.982 119.950 -1.951 0.000 3.043 47 F HA -0.272 4.254 4.527 -0.002 0.000 0.290 47 F C 1.113 176.505 175.800 -0.681 0.000 0.844 47 F CA 0.860 58.221 58.000 -1.065 0.000 1.184 47 F CB -2.223 36.386 39.000 -0.652 0.000 1.246 47 F HN 0.392 nan 8.300 nan 0.000 0.536 48 T N -4.192 110.018 114.554 -0.572 0.000 2.602 48 T HA 0.760 5.109 4.350 -0.002 0.000 0.235 48 T C 0.759 174.994 174.700 -0.774 0.000 0.882 48 T CA 0.154 61.703 62.100 -0.919 0.000 1.123 48 T CB 0.853 69.369 68.868 -0.586 0.000 1.662 48 T HN -0.143 nan 8.240 nan 0.000 0.536 49 F N -0.059 119.978 119.950 0.145 0.000 2.539 49 F HA 0.482 5.008 4.527 -0.002 0.000 0.277 49 F C 1.391 177.268 175.800 0.127 0.000 0.925 49 F CA -0.487 57.594 58.000 0.135 0.000 1.193 49 F CB -0.722 38.337 39.000 0.098 0.000 1.128 49 F HN 0.202 nan 8.300 nan 0.000 0.740 53 T N -0.585 113.966 114.554 -0.005 0.000 2.833 53 T HA -0.091 4.258 4.350 -0.002 0.000 0.269 53 T C 1.580 176.251 174.700 -0.049 0.000 1.054 53 T CA 1.886 63.973 62.100 -0.022 0.000 1.135 53 T CB -0.200 68.677 68.868 0.015 0.000 0.869 53 T HN 0.325 nan 8.240 nan 0.000 0.466 54 E N 0.565 120.753 120.200 -0.019 0.000 2.112 54 E HA 0.094 4.443 4.350 -0.002 0.000 0.190 54 E C 2.214 178.821 176.600 0.011 0.000 0.979 54 E CA 0.931 57.320 56.400 -0.019 0.000 0.814 54 E CB -0.190 29.558 29.700 0.079 0.000 0.762 54 E HN 0.551 nan 8.360 nan 0.000 0.460 55 I N 0.989 121.559 120.570 0.001 0.000 2.252 55 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 55 I C 2.302 178.402 176.117 -0.027 0.000 1.102 55 I CA 1.005 62.330 61.300 0.042 0.000 1.385 55 I CB -0.126 37.746 38.000 -0.213 0.000 1.064 55 I HN 0.074 nan 8.210 nan 0.000 0.414 56 I N 0.692 121.192 120.570 -0.117 0.000 2.226 56 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 56 I C 2.772 178.842 176.117 -0.079 0.000 1.100 56 I CA 1.337 62.570 61.300 -0.112 0.000 1.374 56 I CB -0.446 37.475 38.000 -0.131 0.000 1.057 56 I HN 0.183 nan 8.210 nan 0.000 0.413 57 A N 0.613 123.366 122.820 -0.112 0.000 1.877 57 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 57 A C 2.094 179.564 177.584 -0.190 0.000 1.186 57 A CA 1.566 53.495 52.037 -0.179 0.000 0.620 57 A CB -0.962 17.875 19.000 -0.272 0.000 0.822 57 A HN 0.322 nan 8.150 nan 0.000 0.443 58 F N -0.036 119.821 119.950 -0.154 0.000 2.186 58 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 58 F C 2.961 178.734 175.800 -0.046 0.000 1.090 58 F CA 1.455 59.364 58.000 -0.152 0.000 1.307 58 F CB -0.465 38.310 39.000 -0.375 0.000 1.019 58 F HN 0.247 nan 8.300 nan 0.000 0.489 59 S N 0.072 115.848 115.700 0.126 0.000 2.356 59 S HA -0.182 4.287 4.470 -0.002 0.000 0.223 59 S C 2.051 176.681 174.600 0.051 0.000 1.032 59 S CA 1.562 59.804 58.200 0.071 0.000 1.005 59 S CB -0.346 62.858 63.200 0.006 0.000 0.867 59 S HN 0.316 nan 8.310 nan 0.000 0.449 60 N N 1.265 119.975 118.700 0.015 0.000 2.223 60 N HA -0.003 4.736 4.740 -0.002 0.000 0.185 60 N C 1.268 176.796 175.510 0.030 0.000 1.016 60 N CA 0.864 53.916 53.050 0.003 0.000 0.863 60 N CB -0.226 38.244 38.487 -0.029 0.000 0.983 60 N HN 0.382 nan 8.380 nan 0.000 0.429 61 R N 0.189 120.728 120.500 0.065 0.000 2.427 61 R HA 0.334 4.673 4.340 -0.002 0.000 0.262 61 R C 1.333 177.788 176.300 0.258 0.000 0.943 61 R CA -0.020 56.147 56.100 0.111 0.000 1.081 61 R CB -0.009 30.348 30.300 0.096 0.000 1.166 61 R HN 0.107 nan 8.270 nan 0.000 0.534 62 A N 1.467 124.428 122.820 0.235 0.000 1.978 62 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 62 A C 1.806 179.542 177.584 0.254 0.000 1.170 62 A CA 1.253 53.457 52.037 0.279 0.000 0.636 62 A CB -0.045 19.054 19.000 0.165 0.000 0.810 62 A HN 0.109 nan 8.150 nan 0.000 0.448 63 E N 0.335 120.627 120.200 0.154 0.000 2.208 63 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 63 E C 1.287 177.941 176.600 0.089 0.000 0.988 63 E CA 0.977 57.443 56.400 0.110 0.000 0.828 63 E CB -0.379 29.360 29.700 0.065 0.000 0.763 63 E HN 0.579 nan 8.360 nan 0.000 0.478 64 D N 0.088 120.520 120.400 0.054 0.000 2.149 64 D HA -0.142 4.496 4.640 -0.002 0.000 0.198 64 D C 1.777 178.009 176.300 -0.113 0.000 0.990 64 D CA 0.844 54.801 54.000 -0.071 0.000 0.839 64 D CB -0.336 40.359 40.800 -0.175 0.000 0.948 64 D HN 0.190 nan 8.370 nan 0.000 0.460 65 F N 0.773 120.767 119.950 0.072 0.000 2.128 65 F HA 0.044 4.570 4.527 -0.002 0.000 0.295 65 F C 2.606 178.461 175.800 0.092 0.000 1.100 65 F CA 0.678 58.735 58.000 0.094 0.000 1.260 65 F CB -0.202 38.873 39.000 0.126 0.000 1.009 65 F HN -0.217 nan 8.300 nan 0.000 0.476 66 R N 0.504 121.164 120.500 0.267 0.000 2.120 66 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 66 R C 1.919 178.298 176.300 0.131 0.000 1.123 66 R CA 1.259 57.470 56.100 0.185 0.000 0.975 66 R CB -0.223 30.168 30.300 0.151 0.000 0.866 66 R HN 0.244 nan 8.270 nan 0.000 0.446 67 K N 0.192 120.649 120.400 0.095 0.000 2.362 67 K HA -0.061 4.258 4.320 -0.002 0.000 0.200 67 K C 1.382 178.020 176.600 0.064 0.000 1.046 67 K CA 0.775 57.100 56.287 0.063 0.000 0.952 67 K CB 0.148 32.667 32.500 0.032 0.000 0.753 67 K HN 0.212 nan 8.250 nan 0.000 0.466 68 L N -0.330 120.940 121.223 0.078 0.000 2.607 68 L HA 0.181 4.520 4.340 -0.002 0.000 0.228 68 L C 0.820 177.759 176.870 0.115 0.000 1.123 68 L CA 0.029 54.915 54.840 0.077 0.000 0.890 68 L CB 0.120 42.212 42.059 0.054 0.000 1.103 68 L HN 0.323 nan 8.230 nan 0.000 0.468 69 G N 0.312 109.197 108.800 0.142 0.000 2.182 69 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.248 69 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.248 69 G C -0.094 174.946 174.900 0.234 0.000 1.042 69 G CA 0.118 45.319 45.100 0.169 0.000 0.775 69 G HN 0.370 nan 8.290 nan 0.000 0.501 70 C N 0.830 120.285 119.300 0.260 0.000 2.379 70 C HA 0.753 5.211 4.460 -0.002 0.000 0.323 70 C C 0.029 175.173 174.990 0.256 0.000 1.262 70 C CA -0.965 58.243 59.018 0.317 0.000 1.581 70 C CB 1.078 29.069 27.740 0.419 0.000 2.221 70 C HN 0.440 nan 8.230 nan 0.000 0.497 71 E N 3.759 124.062 120.200 0.172 0.000 2.191 71 E HA 0.437 4.786 4.350 -0.002 0.000 0.278 71 E C -0.835 175.715 176.600 -0.084 0.000 0.972 71 E CA -0.285 56.160 56.400 0.075 0.000 0.804 71 E CB 2.034 31.793 29.700 0.097 0.000 1.110 71 E HN 0.553 nan 8.360 nan 0.000 0.394 72 V N 4.386 124.235 119.914 -0.108 0.000 2.394 72 V HA 0.402 4.520 4.120 -0.002 0.000 0.282 72 V C -0.009 175.981 176.094 -0.172 0.000 1.031 72 V CA -0.590 61.580 62.300 -0.216 0.000 0.881 72 V CB 0.909 32.568 31.823 -0.273 0.000 0.982 72 V HN 0.435 nan 8.190 nan 0.000 0.451 73 L N 4.446 125.522 121.223 -0.245 0.000 2.409 73 L HA 0.761 5.100 4.340 -0.002 0.000 0.272 73 L C 0.500 177.010 176.870 -0.600 0.000 0.980 73 L CA -0.420 54.222 54.840 -0.331 0.000 0.826 73 L CB 2.036 43.860 42.059 -0.393 0.000 1.268 73 L HN 0.734 nan 8.230 nan 0.000 0.407 74 G N 1.470 109.824 108.800 -0.745 0.000 2.412 74 G HA2 0.616 4.574 3.960 -0.002 0.000 0.318 74 G HA3 0.616 4.574 3.960 -0.002 0.000 0.318 74 G C -1.405 173.028 174.900 -0.778 0.000 1.146 74 G CA -0.525 43.771 45.100 -1.339 0.000 0.882 74 G HN 0.371 nan 8.290 nan 0.000 0.501 75 V N 0.733 120.177 119.914 -0.783 0.000 2.851 75 V HA 0.822 4.941 4.120 -0.002 0.000 0.307 75 V C -0.394 175.247 176.094 -0.754 0.000 1.129 75 V CA 0.034 61.920 62.300 -0.691 0.000 0.932 75 V CB 1.984 33.231 31.823 -0.960 0.000 1.024 75 V HN 1.469 nan 8.190 nan 0.000 0.426 76 S N 3.982 119.327 115.700 -0.592 0.000 2.697 76 S HA 0.548 5.017 4.470 -0.002 0.000 0.289 76 S C 0.618 175.076 174.600 -0.236 0.000 1.149 76 S CA -0.009 57.826 58.200 -0.607 0.000 0.850 76 S CB 1.326 63.969 63.200 -0.929 0.000 1.151 76 S HN 1.933 nan 8.310 nan 0.000 0.491 77 V N -1.667 118.143 119.914 -0.174 0.000 3.510 77 V HA 0.178 4.297 4.120 -0.002 0.000 0.270 77 V C 0.297 176.312 176.094 -0.131 0.000 1.201 77 V CA 0.450 62.683 62.300 -0.113 0.000 1.166 77 V CB -1.344 30.432 31.823 -0.078 0.000 0.825 77 V HN 0.735 nan 8.190 nan 0.000 0.484 78 D N 2.294 122.600 120.400 -0.157 0.000 2.368 78 D HA 0.219 4.858 4.640 -0.002 0.000 0.240 78 D C 0.671 176.742 176.300 -0.382 0.000 1.169 78 D CA 0.891 54.766 54.000 -0.207 0.000 0.906 78 D CB 1.545 42.251 40.800 -0.157 0.000 1.187 78 D HN 0.608 nan 8.370 nan 0.000 0.435 79 S N 0.323 115.851 115.700 -0.286 0.000 2.645 79 S HA -0.022 4.447 4.470 -0.002 0.000 0.266 79 S C 1.220 175.525 174.600 -0.492 0.000 1.258 79 S CA -0.593 57.436 58.200 -0.284 0.000 0.990 79 S CB 1.508 64.698 63.200 -0.018 0.000 0.967 79 S HN 0.494 nan 8.310 nan 0.000 0.556 80 Q N 0.670 120.158 119.800 -0.521 0.000 2.291 80 Q HA -0.118 4.221 4.340 -0.002 0.000 0.205 80 Q C 1.339 177.137 176.000 -0.337 0.000 0.970 80 Q CA 1.467 56.953 55.803 -0.529 0.000 0.876 80 Q CB -0.785 27.386 28.738 -0.945 0.000 0.935 80 Q HN 0.781 nan 8.270 nan 0.000 0.455 81 F N 2.067 121.963 119.950 -0.090 0.000 2.206 81 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 81 F C 2.482 178.378 175.800 0.159 0.000 1.090 81 F CA 1.554 59.632 58.000 0.130 0.000 1.323 81 F CB -0.760 38.282 39.000 0.071 0.000 1.028 81 F HN 0.021 nan 8.300 nan 0.000 0.492 82 T N -1.501 113.198 114.554 0.242 0.000 2.777 82 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 82 T C 1.723 176.640 174.700 0.362 0.000 1.040 82 T CA 1.489 63.752 62.100 0.272 0.000 1.141 82 T CB -0.358 68.598 68.868 0.146 0.000 0.868 82 T HN 0.204 nan 8.240 nan 0.000 0.444 83 H N 0.752 119.958 119.070 0.226 0.000 2.319 83 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 83 H C 2.201 177.677 175.328 0.246 0.000 1.092 83 H CA 0.933 57.124 56.048 0.238 0.000 1.302 83 H CB -0.850 29.005 29.762 0.154 0.000 1.373 83 H HN 0.163 nan 8.280 nan 0.000 0.497 84 L N 0.770 122.229 121.223 0.393 0.000 2.017 84 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 84 L C 2.483 179.523 176.870 0.283 0.000 1.073 84 L CA 1.857 56.879 54.840 0.303 0.000 0.745 84 L CB -1.070 41.180 42.059 0.318 0.000 0.894 84 L HN 0.214 nan 8.230 nan 0.000 0.432 85 A N -1.318 121.714 122.820 0.352 0.000 1.917 85 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 85 A C 2.159 180.028 177.584 0.475 0.000 1.182 85 A CA 1.959 54.231 52.037 0.391 0.000 0.633 85 A CB -1.476 17.783 19.000 0.432 0.000 0.819 85 A HN 0.722 nan 8.150 nan 0.000 0.448 86 W N 0.328 121.708 121.300 0.133 0.000 2.402 86 W HA -0.019 4.640 4.660 -0.002 0.000 0.286 86 W C 1.826 178.283 176.519 -0.104 0.000 1.221 86 W CA 0.864 58.063 57.345 -0.243 0.000 1.257 86 W CB -0.479 28.594 29.460 -0.644 0.000 1.120 86 W HN 0.324 nan 8.180 nan 0.000 0.551 87 I N 0.905 121.523 120.570 0.081 0.000 2.394 87 I HA -0.311 3.857 4.170 -0.002 0.000 0.251 87 I C 1.474 177.597 176.117 0.011 0.000 1.136 87 I CA 1.156 62.428 61.300 -0.047 0.000 1.425 87 I CB -0.519 37.478 38.000 -0.005 0.000 1.079 87 I HN -0.150 nan 8.210 nan 0.000 0.425 88 N N 0.416 119.175 118.700 0.099 0.000 2.515 88 N HA 0.011 4.750 4.740 -0.002 0.000 0.191 88 N C -0.110 175.478 175.510 0.129 0.000 1.182 88 N CA 0.457 53.570 53.050 0.104 0.000 0.879 88 N CB 0.002 38.565 38.487 0.127 0.000 0.984 88 N HN 0.195 nan 8.380 nan 0.000 0.453 89 T N 2.159 116.802 114.554 0.148 0.000 2.771 89 T HA 0.345 4.694 4.350 -0.002 0.000 0.281 89 T C -2.560 172.191 174.700 0.085 0.000 0.982 89 T CA -1.494 60.715 62.100 0.181 0.000 0.978 89 T CB 2.249 71.335 68.868 0.364 0.000 0.930 89 T HN -0.093 nan 8.240 nan 0.000 0.447 90 P HA 0.171 nan 4.420 nan 0.000 0.266 90 P C 0.812 178.130 177.300 0.029 0.000 1.195 90 P CA -0.268 62.855 63.100 0.038 0.000 0.768 90 P CB 0.683 32.411 31.700 0.047 0.000 0.838 91 R N 2.754 123.247 120.500 -0.011 0.000 2.127 91 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 91 R C 1.854 178.168 176.300 0.024 0.000 1.134 91 R CA 1.285 57.371 56.100 -0.022 0.000 0.975 91 R CB -0.342 29.929 30.300 -0.048 0.000 0.865 91 R HN 0.540 nan 8.270 nan 0.000 0.447 92 K N 0.917 121.337 120.400 0.034 0.000 2.280 92 K HA -0.139 4.180 4.320 -0.002 0.000 0.202 92 K C 0.708 177.354 176.600 0.076 0.000 1.047 92 K CA 1.286 57.602 56.287 0.048 0.000 0.942 92 K CB -0.028 32.495 32.500 0.038 0.000 0.739 92 K HN 0.378 nan 8.250 nan 0.000 0.457 93 E N 0.304 120.561 120.200 0.096 0.000 2.451 93 E HA 0.179 4.528 4.350 -0.002 0.000 0.194 93 E C 0.218 176.932 176.600 0.189 0.000 1.027 93 E CA 0.103 56.582 56.400 0.132 0.000 0.914 93 E CB 0.344 30.124 29.700 0.134 0.000 1.054 93 E HN 0.500 nan 8.360 nan 0.000 0.461 94 G N 0.954 109.862 108.800 0.179 0.000 2.157 94 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 94 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 94 G C 0.536 175.626 174.900 0.316 0.000 0.979 94 G CA -0.254 44.995 45.100 0.249 0.000 0.650 94 G HN 0.499 nan 8.290 nan 0.000 0.529 95 G N -1.162 107.740 108.800 0.170 0.000 2.557 95 G HA2 0.606 4.564 3.960 -0.002 0.000 0.292 95 G HA3 0.606 4.564 3.960 -0.002 0.000 0.292 95 G C 1.115 175.743 174.900 -0.453 0.000 1.237 95 G CA -0.286 44.794 45.100 -0.032 0.000 0.978 95 G HN 0.411 nan 8.290 nan 0.000 0.498 96 L N 0.141 120.900 121.223 -0.774 0.000 2.298 96 L HA 0.266 4.605 4.340 -0.002 0.000 0.209 96 L C 1.763 178.431 176.870 -0.337 0.000 1.084 96 L CA 0.876 55.297 54.840 -0.699 0.000 0.816 96 L CB -0.751 40.786 42.059 -0.870 0.000 0.967 96 L HN 0.968 nan 8.230 nan 0.000 0.460 97 G N 0.222 108.887 108.800 -0.224 0.000 2.750 97 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.228 97 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.228 97 G C -2.619 172.213 174.900 -0.114 0.000 1.367 97 G CA -0.997 44.031 45.100 -0.119 0.000 0.871 97 G HN 0.047 nan 8.290 nan 0.000 0.560 98 P HA 0.440 nan 4.420 nan 0.000 0.266 98 P C -0.247 177.010 177.300 -0.071 0.000 1.195 98 P CA -0.076 62.990 63.100 -0.057 0.000 0.768 98 P CB 0.645 32.324 31.700 -0.036 0.000 0.838 99 L N 2.977 124.163 121.223 -0.061 0.000 2.354 99 L HA 0.395 4.734 4.340 -0.002 0.000 0.269 99 L C 0.806 177.661 176.870 -0.025 0.000 1.005 99 L CA 0.102 54.906 54.840 -0.060 0.000 0.819 99 L CB 1.524 43.532 42.059 -0.085 0.000 1.311 99 L HN 0.306 nan 8.230 nan 0.000 0.423 100 N N 3.091 121.787 118.700 -0.007 0.000 2.238 100 N HA 0.287 5.026 4.740 -0.002 0.000 0.222 100 N C -0.830 174.699 175.510 0.032 0.000 1.133 100 N CA 0.033 53.094 53.050 0.017 0.000 0.854 100 N CB 0.491 38.995 38.487 0.029 0.000 1.041 100 N HN 0.539 nan 8.380 nan 0.000 0.510 101 I N -2.767 117.814 120.570 0.018 0.000 2.769 101 I HA 0.647 4.816 4.170 -0.002 0.000 0.298 101 I C -2.934 173.174 176.117 -0.015 0.000 1.128 101 I CA -2.680 58.631 61.300 0.019 0.000 1.031 101 I CB 1.890 39.912 38.000 0.038 0.000 1.235 101 I HN -0.231 nan 8.210 nan 0.000 0.423 102 P HA 0.232 nan 4.420 nan 0.000 0.268 102 P C -1.042 176.187 177.300 -0.118 0.000 1.205 102 P CA -0.123 62.956 63.100 -0.035 0.000 0.771 102 P CB 0.632 32.334 31.700 0.004 0.000 0.858 103 L N 4.387 125.535 121.223 -0.124 0.000 2.318 103 L HA 0.339 4.678 4.340 -0.002 0.000 0.277 103 L C -0.992 175.782 176.870 -0.160 0.000 1.008 103 L CA -0.472 54.219 54.840 -0.248 0.000 0.846 103 L CB 0.682 42.522 42.059 -0.365 0.000 1.220 103 L HN 0.168 nan 8.230 nan 0.000 0.423 104 L N 3.891 125.002 121.223 -0.186 0.000 2.357 104 L HA 0.738 5.077 4.340 -0.002 0.000 0.273 104 L C 0.382 177.291 176.870 0.066 0.000 1.080 104 L CA 0.037 54.821 54.840 -0.094 0.000 0.803 104 L CB 1.395 43.305 42.059 -0.249 0.000 1.174 104 L HN 0.680 nan 8.230 nan 0.000 0.443 105 A N 1.011 123.843 122.820 0.019 0.000 2.305 105 A HA 0.562 4.881 4.320 -0.002 0.000 0.322 105 A C -0.440 177.079 177.584 -0.109 0.000 1.187 105 A CA -0.263 51.729 52.037 -0.075 0.000 0.825 105 A CB 0.458 19.322 19.000 -0.228 0.000 1.164 105 A HN 0.684 nan 8.150 nan 0.000 0.498 106 D N 2.445 122.777 120.400 -0.113 0.000 2.861 106 D HA 0.271 4.910 4.640 -0.002 0.000 0.357 106 D C 0.686 176.947 176.300 -0.064 0.000 1.250 106 D CA -0.177 53.777 54.000 -0.078 0.000 0.802 106 D CB 0.300 41.064 40.800 -0.060 0.000 1.141 106 D HN 0.083 nan 8.370 nan 0.000 0.489 107 V N 0.327 120.196 119.914 -0.076 0.000 2.594 107 V HA -0.167 3.952 4.120 -0.002 0.000 0.253 107 V C 2.513 178.585 176.094 -0.038 0.000 1.069 107 V CA 2.277 64.539 62.300 -0.063 0.000 1.082 107 V CB -0.754 31.030 31.823 -0.065 0.000 0.680 107 V HN 0.634 nan 8.190 nan 0.000 0.469 108 T N -3.095 111.443 114.554 -0.026 0.000 3.118 108 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 108 T C 1.279 175.975 174.700 -0.007 0.000 1.139 108 T CA 0.469 62.561 62.100 -0.014 0.000 1.085 108 T CB -0.111 68.754 68.868 -0.005 0.000 0.934 108 T HN 0.340 nan 8.240 nan 0.000 0.518 109 R N -0.863 119.634 120.500 -0.005 0.000 3.954 109 R HA -0.149 4.190 4.340 -0.002 0.000 0.422 109 R C 1.283 177.599 176.300 0.027 0.000 1.091 109 R CA 0.953 57.057 56.100 0.006 0.000 1.168 109 R CB -2.133 28.164 30.300 -0.006 0.000 1.752 109 R HN 0.411 nan 8.270 nan 0.000 0.547 110 R N 0.594 121.114 120.500 0.033 0.000 2.073 110 R HA 0.028 4.367 4.340 -0.002 0.000 0.234 110 R C 1.506 177.865 176.300 0.098 0.000 1.134 110 R CA 1.878 58.008 56.100 0.051 0.000 0.952 110 R CB -0.388 29.941 30.300 0.048 0.000 0.850 110 R HN 0.280 nan 8.270 nan 0.000 0.433 111 L N -0.091 121.210 121.223 0.130 0.000 2.017 111 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 111 L C 2.352 179.399 176.870 0.295 0.000 1.073 111 L CA 1.912 56.899 54.840 0.244 0.000 0.745 111 L CB -0.820 41.328 42.059 0.149 0.000 0.894 111 L HN 0.126 nan 8.230 nan 0.000 0.432 112 S N -0.838 114.988 115.700 0.211 0.000 2.370 112 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 112 S C 1.895 176.456 174.600 -0.065 0.000 1.033 112 S CA 1.384 59.562 58.200 -0.036 0.000 1.011 112 S CB -0.271 62.934 63.200 0.007 0.000 0.852 112 S HN 0.491 nan 8.310 nan 0.000 0.457 113 E N 0.703 120.904 120.200 0.001 0.000 2.072 113 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 113 E C 1.584 178.172 176.600 -0.020 0.000 0.985 113 E CA 1.099 57.493 56.400 -0.010 0.000 0.801 113 E CB -0.163 29.538 29.700 0.000 0.000 0.750 113 E HN 0.355 nan 8.360 nan 0.000 0.452 114 D N 0.009 120.417 120.400 0.013 0.000 2.144 114 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 114 D C 1.172 177.346 176.300 -0.211 0.000 0.984 114 D CA 1.118 55.086 54.000 -0.054 0.000 0.834 114 D CB -0.140 40.671 40.800 0.020 0.000 0.955 114 D HN 0.253 nan 8.370 nan 0.000 0.465 115 Y N -0.204 119.955 120.300 -0.236 0.000 2.490 115 Y HA 0.263 4.812 4.550 -0.002 0.000 0.281 115 Y C 1.726 177.487 175.900 -0.233 0.000 1.174 115 Y CA 0.278 58.128 58.100 -0.416 0.000 1.295 115 Y CB 0.201 38.148 38.460 -0.856 0.000 1.062 115 Y HN -0.009 nan 8.280 nan 0.000 0.522 116 G N 0.589 109.350 108.800 -0.065 0.000 2.225 116 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.267 116 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.267 116 G C 0.691 175.611 174.900 0.032 0.000 1.024 116 G CA 0.743 45.839 45.100 -0.008 0.000 0.784 116 G HN 0.594 nan 8.290 nan 0.000 0.507 117 V N -3.135 116.758 119.914 -0.034 0.000 3.427 117 V HA 0.669 4.788 4.120 -0.002 0.000 0.305 117 V C 0.929 177.060 176.094 0.062 0.000 1.412 117 V CA -0.163 62.150 62.300 0.021 0.000 1.086 117 V CB 0.442 32.181 31.823 -0.140 0.000 0.964 117 V HN 0.364 nan 8.190 nan 0.000 0.439 118 L N 2.227 123.460 121.223 0.016 0.000 2.367 118 L HA 0.364 4.703 4.340 -0.002 0.000 0.275 118 L C 0.560 177.437 176.870 0.011 0.000 1.129 118 L CA 0.184 55.018 54.840 -0.011 0.000 0.839 118 L CB 0.847 42.894 42.059 -0.020 0.000 1.133 118 L HN 0.326 nan 8.230 nan 0.000 0.453 119 K N 2.635 122.936 120.400 -0.165 0.000 2.219 119 K HA 0.081 4.400 4.320 -0.002 0.000 0.280 119 K C 1.184 177.729 176.600 -0.092 0.000 1.104 119 K CA 0.441 56.592 56.287 -0.227 0.000 0.925 119 K CB 0.460 32.573 32.500 -0.645 0.000 1.261 119 K HN 0.877 nan 8.250 nan 0.000 0.445 120 T N 0.356 114.904 114.554 -0.010 0.000 2.759 120 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 120 T C 1.272 175.962 174.700 -0.017 0.000 1.042 120 T CA 1.624 63.719 62.100 -0.009 0.000 1.140 120 T CB -0.254 68.621 68.868 0.012 0.000 0.864 120 T HN 0.728 nan 8.240 nan 0.000 0.455 121 D N 1.146 121.538 120.400 -0.012 0.000 2.348 121 D HA -0.061 4.578 4.640 -0.002 0.000 0.216 121 D C 1.606 177.890 176.300 -0.026 0.000 0.970 121 D CA 0.741 54.734 54.000 -0.011 0.000 0.889 121 D CB -0.348 40.454 40.800 0.003 0.000 0.912 121 D HN 0.671 nan 8.370 nan 0.000 0.524 122 E N -1.091 119.079 120.200 -0.051 0.000 2.508 122 E HA 0.251 4.600 4.350 -0.002 0.000 0.217 122 E C 0.994 177.559 176.600 -0.059 0.000 0.896 122 E CA 0.264 56.631 56.400 -0.055 0.000 1.118 122 E CB 0.822 30.478 29.700 -0.073 0.000 1.133 122 E HN 0.294 nan 8.360 nan 0.000 0.526 123 G N 2.760 111.521 108.800 -0.064 0.000 2.176 123 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.252 123 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.252 123 G C 0.221 175.080 174.900 -0.068 0.000 1.024 123 G CA 0.842 45.908 45.100 -0.056 0.000 0.755 123 G HN 0.371 nan 8.290 nan 0.000 0.507 124 I N -3.068 117.443 120.570 -0.098 0.000 2.892 124 I HA 0.906 5.074 4.170 -0.002 0.000 0.306 124 I C 0.306 176.345 176.117 -0.129 0.000 1.078 124 I CA -1.245 59.995 61.300 -0.100 0.000 1.032 124 I CB 2.153 40.096 38.000 -0.096 0.000 1.229 124 I HN 0.379 nan 8.210 nan 0.000 0.435 125 A N 3.487 126.264 122.820 -0.072 0.000 2.354 125 A HA 0.508 4.827 4.320 -0.002 0.000 0.269 125 A C -0.724 176.850 177.584 -0.017 0.000 1.109 125 A CA -0.116 51.902 52.037 -0.033 0.000 0.800 125 A CB 0.078 19.131 19.000 0.089 0.000 1.045 125 A HN 0.628 nan 8.150 nan 0.000 0.489 126 Y N 0.447 120.772 120.300 0.042 0.000 2.258 126 Y HA 0.177 4.726 4.550 -0.002 0.000 0.345 126 Y C 1.413 177.390 175.900 0.128 0.000 1.303 126 Y CA 0.444 58.587 58.100 0.073 0.000 1.537 126 Y CB 0.520 39.006 38.460 0.043 0.000 1.383 126 Y HN 0.581 nan 8.280 nan 0.000 0.606 127 R N 1.186 121.901 120.500 0.358 0.000 3.688 127 R HA 0.203 4.542 4.340 -0.002 0.000 0.194 127 R C -0.136 176.298 176.300 0.224 0.000 1.677 127 R CA -0.127 56.153 56.100 0.300 0.000 1.351 127 R CB -0.737 29.719 30.300 0.260 0.000 1.338 127 R HN 0.684 nan 8.270 nan 0.000 0.731 128 G N 2.092 111.041 108.800 0.248 0.000 2.320 128 G HA2 0.386 4.345 3.960 -0.002 0.000 0.300 128 G HA3 0.386 4.345 3.960 -0.002 0.000 0.300 128 G C -0.822 174.158 174.900 0.135 0.000 1.126 128 G CA -0.509 44.645 45.100 0.091 0.000 0.896 128 G HN 0.378 nan 8.290 nan 0.000 0.436 129 L N 2.473 123.579 121.223 -0.195 0.000 2.341 129 L HA 0.842 5.181 4.340 -0.002 0.000 0.278 129 L C -1.432 175.235 176.870 -0.339 0.000 1.005 129 L CA -0.996 53.815 54.840 -0.048 0.000 0.818 129 L CB 1.412 43.499 42.059 0.046 0.000 1.259 129 L HN 0.400 nan 8.230 nan 0.000 0.418 130 F N 5.083 125.114 119.950 0.135 0.000 2.529 130 F HA 0.537 5.063 4.527 -0.002 0.000 0.320 130 F C -0.252 175.604 175.800 0.093 0.000 1.118 130 F CA -0.517 57.568 58.000 0.142 0.000 0.915 130 F CB 1.936 41.069 39.000 0.222 0.000 1.161 130 F HN 0.180 nan 8.300 nan 0.000 0.445 131 I N 4.904 125.613 120.570 0.232 0.000 2.355 131 I HA 0.433 4.602 4.170 -0.002 0.000 0.288 131 I C -0.758 175.396 176.117 0.062 0.000 0.999 131 I CA -0.436 60.962 61.300 0.165 0.000 1.163 131 I CB 1.313 39.434 38.000 0.201 0.000 1.316 131 I HN 0.442 nan 8.210 nan 0.000 0.454 132 I N 5.649 126.226 120.570 0.013 0.000 2.404 132 I HA 0.245 4.414 4.170 -0.002 0.000 0.293 132 I C -0.192 175.673 176.117 -0.420 0.000 0.992 132 I CA -0.708 60.526 61.300 -0.110 0.000 1.149 132 I CB 1.592 39.597 38.000 0.007 0.000 1.315 132 I HN 0.557 nan 8.210 nan 0.000 0.446 133 D N 4.142 124.184 120.400 -0.597 0.000 2.451 133 D HA 0.164 4.803 4.640 -0.002 0.000 0.259 133 D C 1.386 177.353 176.300 -0.555 0.000 1.201 133 D CA -0.555 52.750 54.000 -1.158 0.000 1.028 133 D CB 0.528 40.864 40.800 -0.774 0.000 1.095 133 D HN 0.572 nan 8.370 nan 0.000 0.539 134 G N -0.926 107.649 108.800 -0.374 0.000 2.479 134 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 134 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 134 G C 1.085 175.951 174.900 -0.057 0.000 1.115 134 G CA 0.402 45.454 45.100 -0.080 0.000 0.757 134 G HN 0.495 nan 8.290 nan 0.000 0.560 135 K N -0.092 120.258 120.400 -0.082 0.000 2.444 135 K HA 0.234 4.553 4.320 -0.002 0.000 0.193 135 K C 1.553 178.115 176.600 -0.063 0.000 1.024 135 K CA 0.369 56.623 56.287 -0.055 0.000 1.077 135 K CB 0.306 32.779 32.500 -0.044 0.000 0.833 135 K HN 0.297 nan 8.250 nan 0.000 0.517 136 G N 1.356 110.105 108.800 -0.085 0.000 2.136 136 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.242 136 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.242 136 G C 0.058 174.917 174.900 -0.068 0.000 0.989 136 G CA -0.081 44.978 45.100 -0.068 0.000 0.682 136 G HN 0.126 nan 8.290 nan 0.000 0.522 137 V N 1.021 120.877 119.914 -0.097 0.000 2.539 137 V HA 0.623 4.742 4.120 -0.002 0.000 0.292 137 V C 0.752 176.787 176.094 -0.097 0.000 1.045 137 V CA -0.844 61.406 62.300 -0.084 0.000 0.945 137 V CB 1.693 33.468 31.823 -0.080 0.000 0.993 137 V HN 0.421 nan 8.190 nan 0.000 0.464 138 L N 6.339 127.531 121.223 -0.051 0.000 2.360 138 L HA 0.368 4.707 4.340 -0.002 0.000 0.276 138 L C 1.108 177.924 176.870 -0.089 0.000 1.121 138 L CA 0.676 55.505 54.840 -0.019 0.000 0.845 138 L CB 0.423 42.513 42.059 0.051 0.000 1.143 138 L HN 0.527 nan 8.230 nan 0.000 0.452 139 R N 2.309 122.695 120.500 -0.190 0.000 2.287 139 R HA 0.317 4.656 4.340 -0.002 0.000 0.197 139 R C -0.125 176.000 176.300 -0.293 0.000 0.900 139 R CA 0.145 55.984 56.100 -0.435 0.000 1.052 139 R CB 0.140 29.783 30.300 -1.095 0.000 1.117 139 R HN 0.628 nan 8.270 nan 0.000 0.568 140 Q N 0.352 120.106 119.800 -0.077 0.000 2.391 140 Q HA 0.468 4.806 4.340 -0.002 0.000 0.279 140 Q C -1.592 174.463 176.000 0.092 0.000 1.028 140 Q CA -0.483 55.368 55.803 0.079 0.000 0.836 140 Q CB 2.560 31.417 28.738 0.198 0.000 1.414 140 Q HN 0.062 nan 8.270 nan 0.000 0.397 141 I N 1.830 122.425 120.570 0.042 0.000 2.478 141 I HA 0.390 4.559 4.170 -0.002 0.000 0.287 141 I C -0.685 175.352 176.117 -0.133 0.000 1.042 141 I CA -0.444 60.788 61.300 -0.113 0.000 1.067 141 I CB 2.501 40.494 38.000 -0.012 0.000 1.233 141 I HN 0.380 nan 8.210 nan 0.000 0.431 142 T N 5.569 119.977 114.554 -0.244 0.000 2.840 142 T HA 0.573 4.922 4.350 -0.002 0.000 0.287 142 T C -0.638 173.965 174.700 -0.162 0.000 0.991 142 T CA -0.473 61.553 62.100 -0.124 0.000 0.964 142 T CB 1.837 70.685 68.868 -0.034 0.000 0.954 142 T HN 0.175 nan 8.240 nan 0.000 0.438 143 V N 4.250 124.103 119.914 -0.103 0.000 2.577 143 V HA 0.545 4.664 4.120 -0.002 0.000 0.303 143 V C -0.701 175.369 176.094 -0.040 0.000 1.042 143 V CA -1.050 61.203 62.300 -0.078 0.000 0.872 143 V CB 2.056 33.817 31.823 -0.102 0.000 0.998 143 V HN 0.726 nan 8.190 nan 0.000 0.423 144 N N 2.075 120.789 118.700 0.023 0.000 2.370 144 N HA 0.425 5.164 4.740 -0.002 0.000 0.303 144 N C -0.570 174.986 175.510 0.076 0.000 1.103 144 N CA -0.619 52.454 53.050 0.038 0.000 0.848 144 N CB 1.496 40.034 38.487 0.084 0.000 1.235 144 N HN 0.759 nan 8.380 nan 0.000 0.496 145 D N 0.324 120.752 120.400 0.045 0.000 2.354 145 D HA 0.044 4.683 4.640 -0.002 0.000 0.238 145 D C 1.414 177.859 176.300 0.240 0.000 1.250 145 D CA -0.006 54.086 54.000 0.153 0.000 0.911 145 D CB 0.772 41.627 40.800 0.092 0.000 1.163 145 D HN 0.389 nan 8.370 nan 0.000 0.456 146 L N 1.417 122.819 121.223 0.299 0.000 2.079 146 L HA -0.101 4.237 4.340 -0.002 0.000 0.210 146 L C -0.535 176.438 176.870 0.172 0.000 1.081 146 L CA 0.837 55.808 54.840 0.219 0.000 0.752 146 L CB -1.583 40.577 42.059 0.168 0.000 0.896 146 L HN 0.493 nan 8.230 nan 0.000 0.433 147 P HA 0.039 nan 4.420 nan 0.000 0.245 147 P C 0.005 177.368 177.300 0.105 0.000 1.212 147 P CA 0.769 63.940 63.100 0.119 0.000 0.774 147 P CB 0.315 32.071 31.700 0.092 0.000 0.999 148 V N 0.077 120.055 119.914 0.107 0.000 2.483 148 V HA 0.568 4.687 4.120 -0.002 0.000 0.297 148 V C 0.779 176.929 176.094 0.094 0.000 1.027 148 V CA -0.829 61.523 62.300 0.085 0.000 0.855 148 V CB 1.692 33.555 31.823 0.065 0.000 0.995 148 V HN 0.039 nan 8.190 nan 0.000 0.424 149 G N 3.917 112.766 108.800 0.081 0.000 2.572 149 G HA2 0.494 4.453 3.960 -0.002 0.000 0.261 149 G HA3 0.494 4.453 3.960 -0.002 0.000 0.261 149 G C -0.059 174.878 174.900 0.061 0.000 1.197 149 G CA -0.445 44.704 45.100 0.081 0.000 0.870 149 G HN 0.665 nan 8.290 nan 0.000 0.548 150 R N -0.882 119.658 120.500 0.068 0.000 2.519 150 R HA 0.542 4.881 4.340 -0.002 0.000 0.244 150 R C 0.086 176.379 176.300 -0.011 0.000 1.241 150 R CA -0.371 55.761 56.100 0.054 0.000 1.120 150 R CB 0.697 31.063 30.300 0.110 0.000 1.333 150 R HN 0.474 nan 8.270 nan 0.000 0.587 151 S N -0.531 115.160 115.700 -0.016 0.000 2.596 151 S HA 0.187 4.656 4.470 -0.002 0.000 0.318 151 S C 0.768 175.296 174.600 -0.121 0.000 1.097 151 S CA -0.832 57.325 58.200 -0.072 0.000 1.080 151 S CB 1.475 64.660 63.200 -0.026 0.000 0.991 151 S HN 0.366 nan 8.310 nan 0.000 0.471 152 V N 4.382 124.112 119.914 -0.306 0.000 2.427 152 V HA -0.074 4.045 4.120 -0.002 0.000 0.248 152 V C 2.034 178.083 176.094 -0.074 0.000 1.051 152 V CA 1.787 63.859 62.300 -0.379 0.000 1.048 152 V CB -0.595 30.844 31.823 -0.640 0.000 0.666 152 V HN 0.762 nan 8.190 nan 0.000 0.456 153 D N 0.033 120.381 120.400 -0.086 0.000 2.104 153 D HA -0.204 4.435 4.640 -0.002 0.000 0.194 153 D C 2.206 178.507 176.300 0.001 0.000 0.994 153 D CA 1.695 55.662 54.000 -0.054 0.000 0.830 153 D CB -0.119 40.645 40.800 -0.061 0.000 0.959 153 D HN 0.521 nan 8.370 nan 0.000 0.452 154 E N 0.736 120.950 120.200 0.024 0.000 2.106 154 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 154 E C 1.859 178.541 176.600 0.137 0.000 0.984 154 E CA 1.355 57.794 56.400 0.066 0.000 0.806 154 E CB -0.313 29.420 29.700 0.056 0.000 0.750 154 E HN 0.155 nan 8.360 nan 0.000 0.458 155 A N 0.465 123.404 122.820 0.199 0.000 1.902 155 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 155 A C 2.198 180.033 177.584 0.418 0.000 1.181 155 A CA 1.568 53.811 52.037 0.342 0.000 0.623 155 A CB -0.790 18.496 19.000 0.477 0.000 0.818 155 A HN 0.395 nan 8.150 nan 0.000 0.443 156 L N -0.350 121.052 121.223 0.299 0.000 2.056 156 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 156 L C 2.426 179.333 176.870 0.062 0.000 1.078 156 L CA 2.163 57.012 54.840 0.015 0.000 0.749 156 L CB -0.578 41.273 42.059 -0.346 0.000 0.901 156 L HN 0.451 nan 8.230 nan 0.000 0.433 157 R N -0.624 119.925 120.500 0.081 0.000 2.083 157 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 157 R C 2.267 178.677 176.300 0.185 0.000 1.137 157 R CA 2.134 58.307 56.100 0.122 0.000 0.951 157 R CB -0.417 29.939 30.300 0.093 0.000 0.851 157 R HN 0.436 nan 8.270 nan 0.000 0.434 158 L N -0.063 121.271 121.223 0.186 0.000 2.046 158 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 158 L C 2.466 179.510 176.870 0.291 0.000 1.077 158 L CA 0.887 55.851 54.840 0.207 0.000 0.747 158 L CB -0.374 41.863 42.059 0.297 0.000 0.896 158 L HN 0.068 nan 8.230 nan 0.000 0.432 159 V N -0.413 119.684 119.914 0.305 0.000 2.343 159 V HA -0.309 3.809 4.120 -0.002 0.000 0.247 159 V C 2.477 178.600 176.094 0.048 0.000 1.051 159 V CA 1.738 64.169 62.300 0.219 0.000 1.036 159 V CB -0.555 31.437 31.823 0.282 0.000 0.654 159 V HN 0.496 nan 8.190 nan 0.000 0.451 160 Q N -0.229 119.639 119.800 0.113 0.000 2.084 160 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 160 Q C 2.421 178.501 176.000 0.133 0.000 0.978 160 Q CA 1.808 57.715 55.803 0.173 0.000 0.844 160 Q CB -0.418 28.480 28.738 0.267 0.000 0.898 160 Q HN 0.679 nan 8.270 nan 0.000 0.426 161 A N 0.274 123.079 122.820 -0.024 0.000 1.898 161 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 161 A C 1.752 179.065 177.584 -0.451 0.000 1.181 161 A CA 1.109 52.765 52.037 -0.636 0.000 0.620 161 A CB -0.688 17.928 19.000 -0.639 0.000 0.819 161 A HN 0.296 nan 8.150 nan 0.000 0.442 162 F N 0.231 120.126 119.950 -0.093 0.000 2.186 162 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 162 F C 2.728 178.523 175.800 -0.007 0.000 1.090 162 F CA 1.703 59.706 58.000 0.005 0.000 1.307 162 F CB -0.448 38.672 39.000 0.199 0.000 1.019 162 F HN 0.292 nan 8.300 nan 0.000 0.489 163 Q N -1.406 118.396 119.800 0.004 0.000 2.119 163 Q HA -0.241 4.098 4.340 -0.002 0.000 0.201 163 Q C 2.052 178.125 176.000 0.122 0.000 0.972 163 Q CA 1.731 57.527 55.803 -0.012 0.000 0.847 163 Q CB -0.475 28.189 28.738 -0.124 0.000 0.903 163 Q HN 0.506 nan 8.270 nan 0.000 0.433 164 Y N 1.359 121.654 120.300 -0.007 0.000 2.133 164 Y HA -0.264 4.285 4.550 -0.002 0.000 0.287 164 Y C 2.798 178.743 175.900 0.074 0.000 1.134 164 Y CA 2.048 60.192 58.100 0.074 0.000 1.133 164 Y CB -0.386 38.007 38.460 -0.111 0.000 0.987 164 Y HN 0.231 nan 8.280 nan 0.000 0.502 165 T N -2.338 112.265 114.554 0.082 0.000 2.746 165 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 165 T C 1.609 176.350 174.700 0.068 0.000 1.039 165 T CA 1.644 63.764 62.100 0.033 0.000 1.142 165 T CB -0.608 68.241 68.868 -0.032 0.000 0.866 165 T HN 0.284 nan 8.240 nan 0.000 0.444 166 D N 1.077 121.548 120.400 0.118 0.000 2.123 166 D HA -0.096 4.543 4.640 -0.002 0.000 0.196 166 D C 2.231 178.547 176.300 0.028 0.000 0.992 166 D CA 1.193 55.259 54.000 0.111 0.000 0.833 166 D CB -0.280 40.623 40.800 0.173 0.000 0.954 166 D HN 0.532 nan 8.370 nan 0.000 0.455 167 E N -0.355 119.833 120.200 -0.020 0.000 2.122 167 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 167 E C 1.575 177.971 176.600 -0.339 0.000 0.977 167 E CA 0.571 56.861 56.400 -0.183 0.000 0.820 167 E CB 0.214 29.762 29.700 -0.254 0.000 0.770 167 E HN 0.534 nan 8.360 nan 0.000 0.462 168 H N -1.512 117.414 119.070 -0.239 0.000 2.648 168 H HA 0.165 4.720 4.556 -0.002 0.000 0.265 168 H C 1.044 176.300 175.328 -0.120 0.000 0.961 168 H CA 0.619 56.528 56.048 -0.230 0.000 1.185 168 H CB 1.197 30.707 29.762 -0.419 0.000 1.449 168 H HN 0.257 nan 8.280 nan 0.000 0.523 169 G N 1.914 110.727 108.800 0.021 0.000 2.198 169 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 169 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 169 G C -0.109 174.803 174.900 0.019 0.000 1.025 169 G CA 0.423 45.533 45.100 0.017 0.000 0.769 169 G HN 0.463 nan 8.290 nan 0.000 0.507 170 E N -1.271 118.943 120.200 0.023 0.000 2.299 170 E HA 0.681 5.030 4.350 -0.002 0.000 0.260 170 E C 0.222 176.799 176.600 -0.038 0.000 0.944 170 E CA -0.637 55.767 56.400 0.006 0.000 0.815 170 E CB 2.510 32.234 29.700 0.040 0.000 1.252 170 E HN 0.648 nan 8.360 nan 0.000 0.418 171 V N -2.216 117.642 119.914 -0.092 0.000 2.769 171 V HA 0.523 4.642 4.120 -0.002 0.000 0.312 171 V C -0.480 175.459 176.094 -0.257 0.000 1.058 171 V CA -0.904 61.299 62.300 -0.161 0.000 0.952 171 V CB 1.411 33.152 31.823 -0.137 0.000 1.019 171 V HN 0.744 nan 8.190 nan 0.000 0.445 172 C N 4.617 123.698 119.300 -0.365 0.000 2.255 172 C HA 0.636 5.095 4.460 -0.002 0.000 0.326 172 C C -1.605 173.226 174.990 -0.266 0.000 1.258 172 C CA -0.610 58.122 59.018 -0.477 0.000 1.676 172 C CB -0.120 27.078 27.740 -0.902 0.000 2.314 172 C HN 0.872 nan 8.230 nan 0.000 0.509 173 P HA 0.199 nan 4.420 nan 0.000 0.272 173 P C -0.159 177.126 177.300 -0.025 0.000 1.248 173 P CA -0.037 62.990 63.100 -0.121 0.000 0.799 173 P CB 0.435 32.079 31.700 -0.093 0.000 0.997 174 A N 0.719 123.533 122.820 -0.010 0.000 2.540 174 A HA 0.408 4.727 4.320 -0.002 0.000 0.239 174 A C 1.414 179.027 177.584 0.048 0.000 1.061 174 A CA 0.569 52.615 52.037 0.016 0.000 0.758 174 A CB -1.427 17.585 19.000 0.019 0.000 0.991 174 A HN 0.924 nan 8.150 nan 0.000 0.502 175 G N 0.656 109.489 108.800 0.054 0.000 2.153 175 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.252 175 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.252 175 G C 0.164 175.118 174.900 0.089 0.000 0.994 175 G CA 0.515 45.648 45.100 0.055 0.000 0.698 175 G HN 1.601 nan 8.290 nan 0.000 0.521 176 W N 1.249 122.491 121.300 -0.096 0.000 2.210 176 W HA 0.577 5.236 4.660 -0.002 0.000 0.330 176 W C 0.393 176.833 176.519 -0.132 0.000 1.334 176 W CA 0.134 57.404 57.345 -0.125 0.000 1.227 176 W CB 0.488 29.844 29.460 -0.173 0.000 1.178 176 W HN 0.145 nan 8.180 nan 0.000 0.560 177 K N 6.124 126.054 120.400 -0.783 0.000 2.482 177 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 177 K C -2.493 173.081 176.600 -1.709 0.000 0.969 177 K CA -2.092 53.622 56.287 -0.956 0.000 0.842 177 K CB 1.842 34.067 32.500 -0.459 0.000 1.359 177 K HN 0.127 nan 8.250 nan 0.000 0.441 178 P HA -0.082 nan 4.420 nan 0.000 0.261 178 P C 0.510 177.407 177.300 -0.671 0.000 1.173 178 P CA 1.192 63.694 63.100 -0.998 0.000 0.760 178 P CB 0.403 31.833 31.700 -0.451 0.000 0.783 179 G N 1.557 110.046 108.800 -0.518 0.000 2.258 179 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.233 179 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.233 179 G C 0.483 175.203 174.900 -0.301 0.000 1.006 179 G CA 0.029 44.943 45.100 -0.310 0.000 0.620 179 G HN 0.586 nan 8.290 nan 0.000 0.511 180 S N 1.317 116.715 115.700 -0.503 0.000 2.614 180 S HA 0.476 4.945 4.470 -0.002 0.000 0.265 180 S C 0.016 174.588 174.600 -0.047 0.000 1.303 180 S CA -0.424 57.601 58.200 -0.291 0.000 1.000 180 S CB 0.895 63.850 63.200 -0.408 0.000 0.935 180 S HN 0.354 nan 8.310 nan 0.000 0.551 181 D N 1.955 122.420 120.400 0.109 0.000 2.382 181 D HA 0.301 4.940 4.640 -0.002 0.000 0.245 181 D C 0.683 177.145 176.300 0.270 0.000 1.120 181 D CA 0.255 54.386 54.000 0.218 0.000 0.890 181 D CB 0.851 41.847 40.800 0.328 0.000 1.201 181 D HN 0.603 nan 8.370 nan 0.000 0.433 182 T N -1.414 113.260 114.554 0.201 0.000 2.870 182 T HA 0.771 5.120 4.350 -0.002 0.000 0.277 182 T C 0.312 174.990 174.700 -0.036 0.000 1.000 182 T CA -0.841 61.297 62.100 0.064 0.000 0.982 182 T CB 0.830 69.752 68.868 0.089 0.000 1.249 182 T HN 0.248 nan 8.240 nan 0.000 0.589 183 I N 0.349 120.822 120.570 -0.161 0.000 2.498 183 I HA 0.398 4.567 4.170 -0.002 0.000 0.290 183 I C -0.372 175.686 176.117 -0.098 0.000 1.032 183 I CA -1.132 60.039 61.300 -0.215 0.000 1.073 183 I CB 2.307 40.041 38.000 -0.444 0.000 1.251 183 I HN 0.517 nan 8.210 nan 0.000 0.426 184 K N 6.770 127.141 120.400 -0.048 0.000 2.312 184 K HA 0.247 4.566 4.320 -0.002 0.000 0.287 184 K C -2.138 174.450 176.600 -0.019 0.000 1.062 184 K CA -1.287 54.993 56.287 -0.013 0.000 0.934 184 K CB 0.669 33.178 32.500 0.014 0.000 1.027 184 K HN 0.310 nan 8.250 nan 0.000 0.478 185 P HA 0.013 nan 4.420 nan 0.000 0.220 185 P C -1.662 175.649 177.300 0.018 0.000 1.806 185 P CA -0.267 62.831 63.100 -0.004 0.000 0.976 185 P CB -0.386 31.308 31.700 -0.011 0.000 1.952 186 N N -1.774 116.945 118.700 0.032 0.000 2.396 186 N HA 0.163 4.902 4.740 -0.002 0.000 0.275 186 N C 0.498 176.046 175.510 0.063 0.000 1.218 186 N CA -0.998 52.077 53.050 0.041 0.000 0.812 186 N CB 0.779 39.286 38.487 0.033 0.000 1.592 186 N HN -0.335 nan 8.380 nan 0.000 0.480 187 V N 0.319 120.271 119.914 0.064 0.000 2.287 187 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 187 V C 1.196 177.346 176.094 0.093 0.000 1.053 187 V CA 2.113 64.462 62.300 0.081 0.000 1.027 187 V CB -0.598 31.259 31.823 0.057 0.000 0.646 187 V HN 0.755 nan 8.190 nan 0.000 0.447 188 D N -0.139 120.303 120.400 0.070 0.000 2.123 188 D HA -0.113 4.525 4.640 -0.002 0.000 0.200 188 D C 1.819 178.165 176.300 0.077 0.000 0.976 188 D CA 1.301 55.343 54.000 0.069 0.000 0.831 188 D CB -0.334 40.496 40.800 0.050 0.000 0.974 188 D HN 0.438 nan 8.370 nan 0.000 0.469 189 D N 0.212 120.651 120.400 0.065 0.000 2.317 189 D HA -0.081 4.558 4.640 -0.002 0.000 0.211 189 D C 2.053 178.391 176.300 0.063 0.000 0.966 189 D CA 0.500 54.535 54.000 0.058 0.000 0.876 189 D CB -0.187 40.638 40.800 0.042 0.000 0.927 189 D HN 0.161 nan 8.370 nan 0.000 0.519 190 S N 0.555 116.304 115.700 0.082 0.000 2.447 190 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 190 S C 1.721 176.402 174.600 0.134 0.000 1.006 190 S CA 0.428 58.665 58.200 0.062 0.000 0.957 190 S CB 0.002 63.300 63.200 0.164 0.000 0.773 190 S HN -0.012 nan 8.310 nan 0.000 0.507 191 K N 2.113 122.645 120.400 0.220 0.000 2.103 191 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 191 K C 2.181 178.891 176.600 0.183 0.000 1.048 191 K CA 1.769 58.216 56.287 0.266 0.000 0.930 191 K CB -0.567 32.040 32.500 0.177 0.000 0.716 191 K HN 0.896 nan 8.250 nan 0.000 0.444 192 E N -0.084 120.182 120.200 0.110 0.000 2.077 192 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 192 E C 2.169 178.805 176.600 0.061 0.000 0.989 192 E CA 1.057 57.501 56.400 0.074 0.000 0.800 192 E CB -0.796 28.937 29.700 0.056 0.000 0.746 192 E HN 0.346 nan 8.360 nan 0.000 0.452 193 Y N 1.392 121.644 120.300 -0.080 0.000 2.097 193 Y HA -0.255 4.294 4.550 -0.002 0.000 0.282 193 Y C 1.960 177.849 175.900 -0.019 0.000 1.152 193 Y CA 1.850 59.877 58.100 -0.123 0.000 1.136 193 Y CB -0.433 37.792 38.460 -0.392 0.000 0.975 193 Y HN -0.077 nan 8.280 nan 0.000 0.498 194 F N -0.651 119.459 119.950 0.268 0.000 2.186 194 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 194 F C 2.993 178.828 175.800 0.059 0.000 1.090 194 F CA 1.556 59.654 58.000 0.164 0.000 1.307 194 F CB -1.318 37.791 39.000 0.181 0.000 1.019 194 F HN 0.107 nan 8.300 nan 0.000 0.489 195 S N -0.089 115.732 115.700 0.202 0.000 2.402 195 S HA -0.146 4.323 4.470 -0.002 0.000 0.229 195 S C 2.023 176.626 174.600 0.004 0.000 1.021 195 S CA 1.099 59.357 58.200 0.096 0.000 0.974 195 S CB -0.190 63.054 63.200 0.072 0.000 0.800 195 S HN 0.351 nan 8.310 nan 0.000 0.484 196 K N -0.449 119.908 120.400 -0.072 0.000 2.097 196 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 196 K C 1.640 178.029 176.600 -0.352 0.000 1.050 196 K CA 1.557 57.702 56.287 -0.238 0.000 0.938 196 K CB -0.257 32.005 32.500 -0.396 0.000 0.718 196 K HN 0.529 nan 8.250 nan 0.000 0.442 197 H N -0.427 118.531 119.070 -0.186 0.000 2.553 197 H HA 0.181 4.736 4.556 -0.002 0.000 0.265 197 H C 0.264 175.563 175.328 -0.049 0.000 0.964 197 H CA 0.091 56.051 56.048 -0.147 0.000 1.156 197 H CB 0.287 29.910 29.762 -0.232 0.000 1.411 197 H HN 0.103 nan 8.280 nan 0.000 0.558 198 N N 0.000 118.741 118.700 0.068 0.000 1.763 198 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 198 N CA 0.000 53.087 53.050 0.061 0.000 0.885 198 N CB 0.000 38.541 38.487 0.090 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667