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 3n8k_1_G DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRREP AVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 3 L N 2.173 123.396 121.223 -0.001 0.000 2.290 3 L HA 0.676 5.015 4.340 -0.001 0.000 0.284 3 L C -0.313 176.558 176.870 0.002 0.000 1.078 3 L CA -0.546 54.296 54.840 0.003 0.000 0.815 3 L CB 0.924 42.986 42.059 0.004 0.000 1.162 3 L HN 0.406 nan 8.230 nan 0.000 0.435 4 I N 6.157 126.729 120.570 0.003 0.000 2.336 4 I HA 0.374 4.544 4.170 -0.001 0.000 0.292 4 I C -0.482 175.636 176.117 0.002 0.000 0.991 4 I CA -0.834 60.465 61.300 -0.002 0.000 1.227 4 I CB 1.508 39.506 38.000 -0.004 0.000 1.366 4 I HN 0.473 nan 8.210 nan 0.000 0.466 5 V N 3.055 122.967 119.914 -0.003 0.000 2.495 5 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 5 V C -0.399 175.685 176.094 -0.017 0.000 1.031 5 V CA -0.764 61.538 62.300 0.003 0.000 0.871 5 V CB 1.613 33.446 31.823 0.017 0.000 0.988 5 V HN 0.611 nan 8.190 nan 0.000 0.432 6 N N 3.010 121.701 118.700 -0.016 0.000 2.426 6 N HA 0.439 5.179 4.740 -0.001 0.000 0.257 6 N C -0.793 174.699 175.510 -0.030 0.000 1.002 6 N CA -0.228 52.794 53.050 -0.047 0.000 0.942 6 N CB 2.103 40.565 38.487 -0.042 0.000 1.112 6 N HN 0.648 nan 8.380 nan 0.000 0.499 7 V N 4.561 124.443 119.914 -0.054 0.000 2.333 7 V HA 0.398 4.517 4.120 -0.001 0.000 0.274 7 V C 0.427 176.493 176.094 -0.046 0.000 1.028 7 V CA -0.504 61.790 62.300 -0.011 0.000 0.851 7 V CB 0.403 32.216 31.823 -0.017 0.000 1.000 7 V HN 0.470 nan 8.190 nan 0.000 0.456 8 I N 5.204 125.787 120.570 0.022 0.000 2.362 8 I HA 0.458 4.627 4.170 -0.001 0.000 0.289 8 I C -0.233 175.962 176.117 0.131 0.000 0.994 8 I CA -0.327 60.999 61.300 0.042 0.000 1.158 8 I CB 1.569 39.632 38.000 0.105 0.000 1.315 8 I HN 0.482 nan 8.210 nan 0.000 0.451 9 N N 4.178 122.969 118.700 0.151 0.000 2.362 9 N HA 0.500 5.239 4.740 -0.001 0.000 0.298 9 N C 0.055 175.662 175.510 0.161 0.000 1.048 9 N CA -0.234 52.925 53.050 0.183 0.000 0.858 9 N CB 2.351 40.978 38.487 0.233 0.000 1.218 9 N HN 0.750 nan 8.380 nan 0.000 0.488 10 G N 1.185 110.061 108.800 0.128 0.000 2.543 10 G HA2 0.396 4.355 3.960 -0.001 0.000 0.267 10 G HA3 0.396 4.355 3.960 -0.001 0.000 0.267 10 G C -2.580 172.348 174.900 0.048 0.000 1.406 10 G CA -1.161 43.994 45.100 0.090 0.000 1.048 10 G HN 0.289 nan 8.290 nan 0.000 0.548 11 P HA 0.045 nan 4.420 nan 0.000 0.264 11 P C 0.018 177.310 177.300 -0.013 0.000 1.183 11 P CA 0.436 63.539 63.100 0.004 0.000 0.763 11 P CB 0.364 32.069 31.700 0.008 0.000 0.807 12 N N 0.441 119.122 118.700 -0.032 0.000 2.965 12 N HA -0.180 4.559 4.740 -0.001 0.000 0.232 12 N C 0.665 176.121 175.510 -0.090 0.000 0.913 12 N CA 0.859 53.875 53.050 -0.057 0.000 0.981 12 N CB -1.650 36.804 38.487 -0.055 0.000 1.077 12 N HN 0.349 nan 8.380 nan 0.000 0.589 13 L N 0.433 121.616 121.223 -0.067 0.000 2.395 13 L HA 0.097 4.436 4.340 -0.001 0.000 0.218 13 L C 2.373 179.214 176.870 -0.048 0.000 1.130 13 L CA 1.245 56.065 54.840 -0.034 0.000 0.826 13 L CB -0.136 41.960 42.059 0.061 0.000 0.941 13 L HN 0.294 nan 8.230 nan 0.000 0.451 14 G N -0.569 108.134 108.800 -0.162 0.000 2.598 14 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.215 14 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.215 14 G C 1.556 176.410 174.900 -0.076 0.000 1.131 14 G CA 0.004 44.968 45.100 -0.228 0.000 0.785 14 G HN 0.153 nan 8.290 nan 0.000 0.539 15 R N -0.215 120.255 120.500 -0.050 0.000 2.317 15 R HA 0.252 4.591 4.340 -0.001 0.000 0.208 15 R C 0.628 176.928 176.300 -0.001 0.000 0.914 15 R CA -0.383 55.704 56.100 -0.023 0.000 1.060 15 R CB -0.379 29.904 30.300 -0.028 0.000 1.015 15 R HN 0.316 nan 8.270 nan 0.000 0.498 16 L N 0.186 121.417 121.223 0.013 0.000 2.543 16 L HA -0.049 4.290 4.340 -0.001 0.000 0.285 16 L C 1.598 178.500 176.870 0.054 0.000 1.236 16 L CA 1.263 56.126 54.840 0.038 0.000 0.871 16 L CB 0.258 42.356 42.059 0.066 0.000 1.121 16 L HN 0.461 nan 8.230 nan 0.000 0.501 17 G N 2.291 111.131 108.800 0.066 0.000 3.349 17 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.202 17 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.202 17 G C 1.065 176.001 174.900 0.059 0.000 1.588 17 G CA 0.133 45.267 45.100 0.058 0.000 1.198 17 G HN 0.643 nan 8.290 nan 0.000 0.588 18 R N 1.506 122.036 120.500 0.050 0.000 2.200 18 R HA 0.208 4.547 4.340 -0.001 0.000 0.208 18 R C 1.082 177.420 176.300 0.063 0.000 1.033 18 R CA 0.302 56.430 56.100 0.048 0.000 1.000 18 R CB -0.208 30.113 30.300 0.034 0.000 0.906 18 R HN 0.413 nan 8.270 nan 0.000 0.462 19 R N 3.027 123.571 120.500 0.074 0.000 2.370 19 R HA 0.013 4.353 4.340 -0.001 0.000 0.309 19 R C -0.531 175.887 176.300 0.196 0.000 1.059 19 R CA 0.184 56.345 56.100 0.102 0.000 0.981 19 R CB 0.229 30.556 30.300 0.045 0.000 0.972 19 R HN 0.284 nan 8.270 nan 0.000 0.437 20 E N 3.924 124.233 120.200 0.181 0.000 1.822 20 E HA -0.206 4.144 4.350 -0.001 0.000 0.168 20 E C -1.822 174.866 176.600 0.147 0.000 1.351 20 E CA -0.255 56.245 56.400 0.168 0.000 0.547 20 E CB -0.263 29.560 29.700 0.205 0.000 1.036 20 E HN 0.514 nan 8.360 nan 0.000 0.280 21 P HA -0.199 nan 4.420 nan 0.000 0.218 21 P C 1.226 178.548 177.300 0.036 0.000 1.149 21 P CA 1.573 64.722 63.100 0.081 0.000 0.817 21 P CB 0.197 31.932 31.700 0.057 0.000 0.785 22 A N -1.090 121.734 122.820 0.006 0.000 2.121 22 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 22 A C 2.042 179.575 177.584 -0.083 0.000 1.154 22 A CA 1.435 53.455 52.037 -0.028 0.000 0.679 22 A CB -1.127 17.856 19.000 -0.028 0.000 0.795 22 A HN 0.099 nan 8.150 nan 0.000 0.458 23 V N -3.011 116.815 119.914 -0.146 0.000 2.908 23 V HA 0.016 4.136 4.120 -0.001 0.000 0.240 23 V C 1.603 177.438 176.094 -0.432 0.000 1.117 23 V CA 0.909 62.986 62.300 -0.372 0.000 1.133 23 V CB -0.542 30.916 31.823 -0.608 0.000 0.857 23 V HN 0.629 nan 8.190 nan 0.000 0.478 24 Y N 0.499 120.819 120.300 0.034 0.000 2.445 24 Y HA 0.584 5.133 4.550 -0.001 0.000 0.247 24 Y C 1.370 177.300 175.900 0.050 0.000 1.129 24 Y CA 0.392 58.522 58.100 0.051 0.000 1.251 24 Y CB 0.791 39.288 38.460 0.063 0.000 1.176 24 Y HN 0.334 nan 8.280 nan 0.000 0.522 25 G N 0.286 109.171 108.800 0.141 0.000 2.796 25 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.571 25 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.571 25 G C 0.707 175.666 174.900 0.099 0.000 1.370 25 G CA -0.415 44.745 45.100 0.099 0.000 0.856 25 G HN 0.467 nan 8.290 nan 0.000 0.538 26 G N -0.933 107.908 108.800 0.068 0.000 3.189 26 G HA2 0.449 4.409 3.960 -0.001 0.000 0.225 26 G HA3 0.449 4.409 3.960 -0.001 0.000 0.225 26 G C 0.698 175.626 174.900 0.047 0.000 1.159 26 G CA 1.194 46.327 45.100 0.056 0.000 0.763 26 G HN 1.050 nan 8.290 nan 0.000 0.549 27 T N 2.062 116.646 114.554 0.050 0.000 2.851 27 T HA 0.387 4.736 4.350 -0.001 0.000 0.298 27 T C 0.948 175.667 174.700 0.031 0.000 0.977 27 T CA -0.005 62.114 62.100 0.031 0.000 1.126 27 T CB 1.227 70.109 68.868 0.024 0.000 0.916 27 T HN 0.312 nan 8.240 nan 0.000 0.529 28 T N 0.284 114.850 114.554 0.019 0.000 2.788 28 T HA 0.134 4.483 4.350 -0.001 0.000 0.287 28 T C 1.267 175.978 174.700 0.019 0.000 1.007 28 T CA -0.619 61.500 62.100 0.032 0.000 1.005 28 T CB 0.679 69.566 68.868 0.031 0.000 1.012 28 T HN 0.677 nan 8.240 nan 0.000 0.530 29 H N 0.227 119.273 119.070 -0.040 0.000 2.389 29 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 29 H C 1.276 176.560 175.328 -0.073 0.000 1.081 29 H CA 1.856 57.863 56.048 -0.068 0.000 1.345 29 H CB -0.065 29.661 29.762 -0.060 0.000 1.393 29 H HN 0.667 nan 8.280 nan 0.000 0.520 30 D N 0.719 121.149 120.400 0.049 0.000 2.117 30 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 30 D C 2.082 178.343 176.300 -0.065 0.000 0.987 30 D CA 0.998 54.998 54.000 -0.001 0.000 0.829 30 D CB -0.168 40.644 40.800 0.020 0.000 0.961 30 D HN 0.574 nan 8.370 nan 0.000 0.460 31 E N -0.072 120.093 120.200 -0.059 0.000 2.106 31 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 31 E C 2.039 178.570 176.600 -0.116 0.000 0.984 31 E CA 0.188 56.548 56.400 -0.066 0.000 0.806 31 E CB -0.016 29.662 29.700 -0.037 0.000 0.750 31 E HN 0.097 nan 8.360 nan 0.000 0.458 32 L N 0.557 121.667 121.223 -0.189 0.000 2.056 32 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 32 L C 2.141 178.816 176.870 -0.325 0.000 1.078 32 L CA 1.357 56.022 54.840 -0.291 0.000 0.749 32 L CB -0.330 41.460 42.059 -0.449 0.000 0.901 32 L HN -0.058 nan 8.230 nan 0.000 0.433 33 V N 0.265 119.974 119.914 -0.341 0.000 2.287 33 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 33 V C 2.826 178.829 176.094 -0.152 0.000 1.053 33 V CA 1.775 63.924 62.300 -0.252 0.000 1.027 33 V CB -1.452 30.262 31.823 -0.181 0.000 0.646 33 V HN 0.620 nan 8.190 nan 0.000 0.447 34 A N -0.505 122.246 122.820 -0.115 0.000 1.933 34 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 34 A C 2.219 179.762 177.584 -0.069 0.000 1.175 34 A CA 1.758 53.750 52.037 -0.075 0.000 0.628 34 A CB -0.529 18.438 19.000 -0.055 0.000 0.814 34 A HN 0.508 nan 8.150 nan 0.000 0.444 35 L N -0.763 120.412 121.223 -0.080 0.000 2.093 35 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 35 L C 2.432 179.269 176.870 -0.055 0.000 1.085 35 L CA 1.058 55.863 54.840 -0.059 0.000 0.755 35 L CB -0.391 41.635 42.059 -0.056 0.000 0.904 35 L HN 0.385 nan 8.230 nan 0.000 0.435 36 I N -0.484 120.033 120.570 -0.088 0.000 2.202 36 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 36 I C 2.375 178.462 176.117 -0.050 0.000 1.091 36 I CA 1.253 62.511 61.300 -0.071 0.000 1.368 36 I CB -0.202 37.726 38.000 -0.121 0.000 1.058 36 I HN 0.243 nan 8.210 nan 0.000 0.410 37 E N 0.578 120.741 120.200 -0.061 0.000 2.153 37 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 37 E C 2.589 179.171 176.600 -0.031 0.000 0.988 37 E CA 1.304 57.676 56.400 -0.046 0.000 0.811 37 E CB -0.157 29.513 29.700 -0.050 0.000 0.746 37 E HN 0.496 nan 8.360 nan 0.000 0.466 38 R N 1.210 121.692 120.500 -0.030 0.000 2.090 38 R HA -0.099 4.241 4.340 -0.001 0.000 0.228 38 R C 1.879 178.171 176.300 -0.012 0.000 1.110 38 R CA 1.670 57.758 56.100 -0.020 0.000 0.973 38 R CB -0.854 29.434 30.300 -0.019 0.000 0.869 38 R HN 0.078 nan 8.270 nan 0.000 0.440 39 E N 0.206 120.400 120.200 -0.010 0.000 2.107 39 E HA 0.075 4.424 4.350 -0.001 0.000 0.191 39 E C 2.232 178.833 176.600 0.002 0.000 0.982 39 E CA 1.372 57.772 56.400 0.000 0.000 0.809 39 E CB -0.277 29.429 29.700 0.009 0.000 0.756 39 E HN 0.534 nan 8.360 nan 0.000 0.459 40 A N 0.696 123.513 122.820 -0.004 0.000 1.933 40 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 40 A C 2.392 179.973 177.584 -0.005 0.000 1.175 40 A CA 1.833 53.868 52.037 -0.003 0.000 0.628 40 A CB -0.884 18.110 19.000 -0.010 0.000 0.814 40 A HN 0.366 nan 8.150 nan 0.000 0.444 41 A N -0.313 122.502 122.820 -0.009 0.000 1.969 41 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 41 A C 1.887 179.468 177.584 -0.005 0.000 1.169 41 A CA 1.546 53.578 52.037 -0.008 0.000 0.635 41 A CB -0.418 18.576 19.000 -0.011 0.000 0.810 41 A HN 0.638 nan 8.150 nan 0.000 0.445 42 E N -0.428 119.770 120.200 -0.003 0.000 2.152 42 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 42 E C 1.457 178.057 176.600 0.000 0.000 0.983 42 E CA 0.831 57.230 56.400 -0.001 0.000 0.818 42 E CB -0.141 29.560 29.700 0.001 0.000 0.758 42 E HN 0.620 nan 8.360 nan 0.000 0.467 43 L N -0.639 120.585 121.223 0.002 0.000 2.558 43 L HA 0.186 4.526 4.340 -0.001 0.000 0.225 43 L C 1.173 178.042 176.870 -0.001 0.000 1.128 43 L CA 0.252 55.093 54.840 0.003 0.000 0.868 43 L CB 0.244 42.309 42.059 0.009 0.000 1.006 43 L HN 0.220 nan 8.230 nan 0.000 0.454 44 G N 0.893 109.692 108.800 -0.003 0.000 2.182 44 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 44 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 44 G C -0.101 174.797 174.900 -0.004 0.000 1.042 44 G CA 0.038 45.135 45.100 -0.005 0.000 0.775 44 G HN 0.237 nan 8.290 nan 0.000 0.501 45 L N -1.228 119.993 121.223 -0.003 0.000 2.303 45 L HA 0.780 5.119 4.340 -0.001 0.000 0.266 45 L C 0.227 177.093 176.870 -0.006 0.000 1.011 45 L CA -1.318 53.521 54.840 -0.002 0.000 0.818 45 L CB 2.055 44.116 42.059 0.003 0.000 1.326 45 L HN 0.010 nan 8.230 nan 0.000 0.435 46 K N 0.949 121.345 120.400 -0.008 0.000 2.293 46 K HA 0.756 5.076 4.320 -0.001 0.000 0.267 46 K C -0.640 175.948 176.600 -0.020 0.000 1.010 46 K CA -0.369 55.909 56.287 -0.015 0.000 0.875 46 K CB 1.096 33.587 32.500 -0.014 0.000 1.106 46 K HN 0.707 nan 8.250 nan 0.000 0.450 47 A N 3.360 126.164 122.820 -0.028 0.000 2.276 47 A HA 0.635 4.955 4.320 -0.001 0.000 0.316 47 A C -0.582 176.966 177.584 -0.059 0.000 1.229 47 A CA -0.602 51.413 52.037 -0.038 0.000 0.851 47 A CB 1.128 20.106 19.000 -0.036 0.000 1.165 47 A HN 0.649 nan 8.150 nan 0.000 0.513 48 V N 4.239 124.107 119.914 -0.076 0.000 2.313 48 V HA 0.285 4.405 4.120 -0.001 0.000 0.278 48 V C -0.249 175.752 176.094 -0.156 0.000 1.017 48 V CA -0.449 61.782 62.300 -0.114 0.000 0.823 48 V CB 1.096 32.845 31.823 -0.122 0.000 1.010 48 V HN 0.615 nan 8.190 nan 0.000 0.443 49 V N 6.368 126.188 119.914 -0.156 0.000 2.383 49 V HA 0.574 4.693 4.120 -0.001 0.000 0.275 49 V C 0.204 176.172 176.094 -0.210 0.000 1.036 49 V CA -0.534 61.665 62.300 -0.169 0.000 0.889 49 V CB 1.266 32.992 31.823 -0.161 0.000 0.985 49 V HN 0.817 nan 8.190 nan 0.000 0.459 50 R N 3.096 123.412 120.500 -0.308 0.000 2.725 50 R HA 0.599 4.938 4.340 -0.001 0.000 0.277 50 R C -1.193 174.959 176.300 -0.247 0.000 0.987 50 R CA -0.747 55.060 56.100 -0.488 0.000 0.901 50 R CB 2.431 31.925 30.300 -1.343 0.000 1.207 50 R HN 0.629 nan 8.270 nan 0.000 0.463 51 Q N 1.566 121.339 119.800 -0.045 0.000 2.347 51 Q HA 0.512 4.851 4.340 -0.001 0.000 0.271 51 Q C -1.707 174.460 176.000 0.279 0.000 1.064 51 Q CA -0.268 55.586 55.803 0.086 0.000 0.800 51 Q CB 2.586 31.161 28.738 -0.272 0.000 1.304 51 Q HN 0.607 nan 8.270 nan 0.000 0.438 52 S N 2.115 117.976 115.700 0.268 0.000 2.537 52 S HA 0.353 4.822 4.470 -0.001 0.000 0.270 52 S C -0.757 173.863 174.600 0.034 0.000 1.142 52 S CA -0.452 57.823 58.200 0.126 0.000 0.870 52 S CB 1.092 64.297 63.200 0.007 0.000 1.112 52 S HN 0.585 nan 8.310 nan 0.000 0.466 53 D N 1.566 121.960 120.400 -0.010 0.000 2.349 53 D HA 0.128 4.768 4.640 -0.001 0.000 0.215 53 D C 0.411 176.688 176.300 -0.038 0.000 1.016 53 D CA 0.545 54.533 54.000 -0.021 0.000 0.870 53 D CB 0.383 41.168 40.800 -0.024 0.000 0.917 53 D HN 0.318 nan 8.370 nan 0.000 0.524 54 S N 0.464 116.122 115.700 -0.070 0.000 2.452 54 S HA 0.071 4.540 4.470 -0.001 0.000 0.284 54 S C 1.141 175.669 174.600 -0.120 0.000 1.171 54 S CA -0.608 57.533 58.200 -0.099 0.000 1.064 54 S CB 1.589 64.709 63.200 -0.133 0.000 0.967 54 S HN 0.066 nan 8.310 nan 0.000 0.484 55 E N 4.548 124.694 120.200 -0.089 0.000 2.058 55 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 55 E C 1.987 178.509 176.600 -0.130 0.000 0.997 55 E CA 1.403 57.751 56.400 -0.087 0.000 0.801 55 E CB -0.295 29.369 29.700 -0.061 0.000 0.746 55 E HN 0.875 nan 8.360 nan 0.000 0.450 56 A N 0.734 123.474 122.820 -0.135 0.000 1.908 56 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 56 A C 2.126 179.557 177.584 -0.255 0.000 1.181 56 A CA 1.875 53.821 52.037 -0.153 0.000 0.627 56 A CB -0.665 18.265 19.000 -0.117 0.000 0.818 56 A HN 0.316 nan 8.150 nan 0.000 0.445 57 Q N 0.087 119.682 119.800 -0.342 0.000 2.084 57 Q HA -0.074 4.266 4.340 -0.001 0.000 0.202 57 Q C 1.850 177.370 176.000 -0.800 0.000 0.978 57 Q CA 1.747 57.167 55.803 -0.638 0.000 0.844 57 Q CB -0.540 27.780 28.738 -0.696 0.000 0.898 57 Q HN 0.671 nan 8.270 nan 0.000 0.426 58 L N -0.398 120.565 121.223 -0.432 0.000 2.046 58 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 58 L C 2.349 179.127 176.870 -0.153 0.000 1.077 58 L CA 0.963 55.716 54.840 -0.144 0.000 0.747 58 L CB -0.581 41.469 42.059 -0.015 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 L N -0.295 120.777 121.223 -0.253 0.000 2.046 59 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 59 L C 2.275 178.742 176.870 -0.672 0.000 1.077 59 L CA 1.383 55.976 54.840 -0.412 0.000 0.747 59 L CB -0.572 41.306 42.059 -0.303 0.000 0.896 59 L HN 0.285 nan 8.230 nan 0.000 0.432 60 D N -0.594 119.564 120.400 -0.402 0.000 2.097 60 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 60 D C 2.016 178.282 176.300 -0.058 0.000 0.989 60 D CA 1.270 55.141 54.000 -0.215 0.000 0.827 60 D CB -0.016 40.642 40.800 -0.237 0.000 0.966 60 D HN 0.188 nan 8.370 nan 0.000 0.456 61 W N 0.695 121.941 121.300 -0.090 0.000 2.358 61 W HA -0.067 4.592 4.660 -0.001 0.000 0.303 61 W C 2.194 178.684 176.519 -0.049 0.000 1.208 61 W CA 0.178 57.495 57.345 -0.046 0.000 1.274 61 W CB -0.908 28.532 29.460 -0.035 0.000 1.138 61 W HN 0.110 nan 8.180 nan 0.000 0.515 62 I N -0.396 120.239 120.570 0.110 0.000 2.226 62 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 62 I C 2.052 178.218 176.117 0.083 0.000 1.100 62 I CA 1.666 62.992 61.300 0.043 0.000 1.374 62 I CB -1.675 36.302 38.000 -0.039 0.000 1.057 62 I HN 0.167 nan 8.210 nan 0.000 0.413 63 H N 0.420 119.537 119.070 0.077 0.000 2.352 63 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 63 H C 2.321 177.687 175.328 0.063 0.000 1.097 63 H CA 1.147 57.227 56.048 0.053 0.000 1.311 63 H CB 0.022 29.803 29.762 0.032 0.000 1.377 63 H HN 0.439 nan 8.280 nan 0.000 0.504 64 Q N 0.325 120.249 119.800 0.207 0.000 2.084 64 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 64 Q C 2.660 178.728 176.000 0.114 0.000 0.978 64 Q CA 0.986 56.880 55.803 0.152 0.000 0.844 64 Q CB -0.021 28.819 28.738 0.171 0.000 0.898 64 Q HN 0.487 nan 8.270 nan 0.000 0.426 65 A N 1.019 123.907 122.820 0.112 0.000 1.930 65 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 65 A C 2.266 179.894 177.584 0.075 0.000 1.175 65 A CA 1.451 53.536 52.037 0.080 0.000 0.627 65 A CB -0.632 18.411 19.000 0.072 0.000 0.815 65 A HN 0.386 nan 8.150 nan 0.000 0.443 66 A N 0.070 122.946 122.820 0.092 0.000 1.898 66 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 66 A C 1.784 179.407 177.584 0.064 0.000 1.181 66 A CA 1.796 53.882 52.037 0.081 0.000 0.620 66 A CB -0.523 18.538 19.000 0.101 0.000 0.819 66 A HN 0.431 nan 8.150 nan 0.000 0.442 67 D N 0.035 120.477 120.400 0.070 0.000 2.144 67 D HA -0.020 4.620 4.640 -0.001 0.000 0.200 67 D C 1.999 178.326 176.300 0.044 0.000 0.978 67 D CA 1.527 55.558 54.000 0.052 0.000 0.833 67 D CB -0.289 40.543 40.800 0.055 0.000 0.961 67 D HN 0.428 nan 8.370 nan 0.000 0.470 68 A N 0.168 123.017 122.820 0.048 0.000 2.208 68 A HA 0.425 4.744 4.320 -0.001 0.000 0.209 68 A C 1.278 178.882 177.584 0.034 0.000 1.161 68 A CA 1.001 53.061 52.037 0.038 0.000 0.782 68 A CB -0.139 18.884 19.000 0.038 0.000 0.816 68 A HN 0.232 nan 8.150 nan 0.000 0.477 69 A N -0.222 122.621 122.820 0.038 0.000 2.739 69 A HA -0.179 4.140 4.320 -0.001 0.000 0.296 69 A C -0.066 177.538 177.584 0.034 0.000 1.488 69 A CA 1.252 53.311 52.037 0.035 0.000 0.746 69 A CB -2.254 16.764 19.000 0.030 0.000 1.047 69 A HN 0.667 nan 8.150 nan 0.000 0.477 70 E N -0.181 120.040 120.200 0.036 0.000 2.202 70 E HA 0.522 4.872 4.350 -0.001 0.000 0.272 70 E C -2.553 174.068 176.600 0.036 0.000 0.951 70 E CA -2.394 54.025 56.400 0.031 0.000 0.813 70 E CB 1.051 30.766 29.700 0.025 0.000 1.151 70 E HN 0.315 nan 8.360 nan 0.000 0.398 71 P HA 0.007 nan 4.420 nan 0.000 0.269 71 P C -1.037 176.285 177.300 0.036 0.000 1.215 71 P CA -0.069 63.057 63.100 0.043 0.000 0.780 71 P CB 0.560 32.291 31.700 0.052 0.000 0.898 72 V N 4.114 124.051 119.914 0.037 0.000 2.531 72 V HA 0.360 4.479 4.120 -0.001 0.000 0.301 72 V C 0.102 176.211 176.094 0.024 0.000 1.034 72 V CA -0.440 61.878 62.300 0.031 0.000 0.865 72 V CB 1.614 33.458 31.823 0.035 0.000 0.995 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.849 126.436 120.570 0.029 0.000 2.312 73 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 73 I C -0.726 175.414 176.117 0.038 0.000 1.008 73 I CA -0.429 60.886 61.300 0.025 0.000 1.226 73 I CB 1.446 39.485 38.000 0.064 0.000 1.371 73 I HN 0.394 nan 8.210 nan 0.000 0.468 74 L N 7.866 129.085 121.223 -0.005 0.000 2.349 74 L HA 0.526 4.866 4.340 -0.001 0.000 0.278 74 L C -0.806 176.040 176.870 -0.040 0.000 0.996 74 L CA -0.167 54.682 54.840 0.014 0.000 0.825 74 L CB 1.433 43.501 42.059 0.016 0.000 1.243 74 L HN 0.445 nan 8.230 nan 0.000 0.412 75 N N 3.762 122.491 118.700 0.049 0.000 2.564 75 N HA 0.453 5.192 4.740 -0.001 0.000 0.248 75 N C 0.221 175.802 175.510 0.118 0.000 0.986 75 N CA 0.188 53.269 53.050 0.051 0.000 0.921 75 N CB 1.842 40.419 38.487 0.149 0.000 1.136 75 N HN 0.753 nan 8.380 nan 0.000 0.509 76 A N 2.366 125.252 122.820 0.111 0.000 2.238 76 A HA 0.393 4.713 4.320 -0.001 0.000 0.208 76 A C 1.391 179.018 177.584 0.072 0.000 1.177 76 A CA 0.672 52.761 52.037 0.086 0.000 0.804 76 A CB -0.864 18.170 19.000 0.057 0.000 0.823 76 A HN 0.920 nan 8.150 nan 0.000 0.482 77 G N -0.544 108.321 108.800 0.108 0.000 2.611 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.301 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.301 77 G C 1.393 176.300 174.900 0.012 0.000 1.233 77 G CA 0.454 45.596 45.100 0.070 0.000 0.993 77 G HN 1.284 nan 8.290 nan 0.000 0.553 78 G N -0.285 108.552 108.800 0.061 0.000 2.450 78 G HA2 0.056 4.016 3.960 -0.001 0.000 0.220 78 G HA3 0.056 4.016 3.960 -0.001 0.000 0.220 78 G C 1.914 176.841 174.900 0.046 0.000 1.130 78 G CA 1.371 46.543 45.100 0.120 0.000 0.760 78 G HN 0.779 nan 8.290 nan 0.000 0.557 79 L N 0.716 121.945 121.223 0.010 0.000 2.265 79 L HA -0.078 4.261 4.340 -0.001 0.000 0.215 79 L C 3.036 179.900 176.870 -0.010 0.000 1.117 79 L CA 1.118 55.966 54.840 0.013 0.000 0.782 79 L CB -0.807 41.259 42.059 0.012 0.000 0.914 79 L HN 0.161 nan 8.230 nan 0.000 0.441 80 T N -1.394 113.078 114.554 -0.137 0.000 2.685 80 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 80 T C 1.525 176.151 174.700 -0.124 0.000 1.034 80 T CA 1.521 63.498 62.100 -0.205 0.000 1.149 80 T CB -0.312 68.278 68.868 -0.463 0.000 0.860 80 T HN 0.458 nan 8.240 nan 0.000 0.449 81 H N -0.046 119.137 119.070 0.188 0.000 2.575 81 H HA 0.249 4.804 4.556 -0.001 0.000 0.267 81 H C 2.200 177.715 175.328 0.311 0.000 0.966 81 H CA 1.374 57.543 56.048 0.201 0.000 1.165 81 H CB 0.115 29.992 29.762 0.191 0.000 1.433 81 H HN 0.581 nan 8.280 nan 0.000 0.544 82 T N -3.675 111.103 114.554 0.374 0.000 2.992 82 T HA 0.103 4.453 4.350 -0.001 0.000 0.255 82 T C 0.900 175.659 174.700 0.097 0.000 0.938 82 T CA -0.202 62.071 62.100 0.289 0.000 0.895 82 T CB 0.064 69.021 68.868 0.147 0.000 1.221 82 T HN 0.034 nan 8.240 nan 0.000 0.512 83 S N 1.430 117.150 115.700 0.032 0.000 2.404 83 S HA 0.478 4.948 4.470 -0.001 0.000 0.309 83 S C 1.126 175.548 174.600 -0.297 0.000 1.076 83 S CA -0.603 57.527 58.200 -0.116 0.000 1.095 83 S CB 0.641 63.815 63.200 -0.044 0.000 0.972 83 S HN 0.240 nan 8.310 nan 0.000 0.484 84 V N 5.690 125.333 119.914 -0.452 0.000 2.548 84 V HA -0.076 4.044 4.120 -0.001 0.000 0.249 84 V C 2.671 178.654 176.094 -0.184 0.000 1.055 84 V CA 1.965 64.005 62.300 -0.433 0.000 1.065 84 V CB -1.121 30.457 31.823 -0.407 0.000 0.681 84 V HN 0.915 nan 8.190 nan 0.000 0.462 85 A N 0.036 122.777 122.820 -0.131 0.000 1.908 85 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 85 A C 2.160 179.718 177.584 -0.043 0.000 1.181 85 A CA 2.133 54.131 52.037 -0.065 0.000 0.627 85 A CB -0.563 18.405 19.000 -0.053 0.000 0.818 85 A HN 0.436 nan 8.150 nan 0.000 0.445 86 L N -0.204 120.988 121.223 -0.051 0.000 2.093 86 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 86 L C 2.452 179.319 176.870 -0.005 0.000 1.085 86 L CA 2.163 56.986 54.840 -0.027 0.000 0.755 86 L CB -0.657 41.392 42.059 -0.016 0.000 0.904 86 L HN 0.503 nan 8.230 nan 0.000 0.435 87 R N -0.628 119.865 120.500 -0.012 0.000 2.081 87 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 87 R C 1.744 178.056 176.300 0.021 0.000 1.131 87 R CA 1.842 57.954 56.100 0.019 0.000 0.960 87 R CB -0.294 30.020 30.300 0.024 0.000 0.856 87 R HN 0.358 nan 8.270 nan 0.000 0.436 88 D N 0.346 120.748 120.400 0.004 0.000 2.144 88 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 88 D C 1.695 178.027 176.300 0.053 0.000 0.984 88 D CA 1.421 55.435 54.000 0.022 0.000 0.834 88 D CB -0.171 40.635 40.800 0.009 0.000 0.955 88 D HN 0.398 nan 8.370 nan 0.000 0.465 89 A N 0.117 122.975 122.820 0.063 0.000 1.898 89 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 89 A C 2.438 180.072 177.584 0.083 0.000 1.181 89 A CA 1.073 53.173 52.037 0.105 0.000 0.620 89 A CB -0.816 18.199 19.000 0.025 0.000 0.819 89 A HN 0.344 nan 8.150 nan 0.000 0.442 90 C N -0.878 118.452 119.300 0.051 0.000 2.432 90 C HA 0.156 4.616 4.460 -0.001 0.000 0.280 90 C C 3.148 178.168 174.990 0.051 0.000 1.353 90 C CA 0.457 59.504 59.018 0.048 0.000 1.766 90 C CB -1.285 26.479 27.740 0.039 0.000 1.924 90 C HN 0.689 nan 8.230 nan 0.000 0.509 91 A N -0.006 122.844 122.820 0.050 0.000 2.121 91 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 91 A C 2.065 179.677 177.584 0.046 0.000 1.154 91 A CA 1.345 53.409 52.037 0.045 0.000 0.679 91 A CB -0.517 18.507 19.000 0.041 0.000 0.795 91 A HN 0.716 nan 8.150 nan 0.000 0.458 92 E N -0.600 119.635 120.200 0.057 0.000 2.435 92 E HA 0.080 4.429 4.350 -0.001 0.000 0.195 92 E C -0.268 176.365 176.600 0.056 0.000 1.029 92 E CA -0.316 56.118 56.400 0.057 0.000 0.865 92 E CB -0.087 29.657 29.700 0.075 0.000 0.833 92 E HN 0.616 nan 8.360 nan 0.000 0.510 93 L N 1.214 122.472 121.223 0.057 0.000 2.410 93 L HA 0.019 4.359 4.340 -0.001 0.000 0.273 93 L C 1.500 178.397 176.870 0.044 0.000 1.152 93 L CA -0.199 54.672 54.840 0.053 0.000 0.855 93 L CB 1.273 43.363 42.059 0.051 0.000 1.129 93 L HN 0.075 nan 8.230 nan 0.000 0.463 94 S N 1.312 117.038 115.700 0.043 0.000 2.475 94 S HA 0.197 4.666 4.470 -0.001 0.000 0.224 94 S C 0.840 175.465 174.600 0.041 0.000 1.042 94 S CA 0.090 58.313 58.200 0.038 0.000 0.935 94 S CB 0.239 63.459 63.200 0.034 0.000 0.801 94 S HN 0.637 nan 8.310 nan 0.000 0.509 95 A N 2.895 125.740 122.820 0.043 0.000 2.332 95 A HA 0.653 4.973 4.320 -0.001 0.000 0.258 95 A C -2.564 175.051 177.584 0.053 0.000 1.087 95 A CA -1.575 50.490 52.037 0.047 0.000 0.802 95 A CB -0.655 18.372 19.000 0.044 0.000 1.042 95 A HN 0.292 nan 8.150 nan 0.000 0.489 96 P HA 0.223 nan 4.420 nan 0.000 0.266 96 P C -0.906 176.425 177.300 0.052 0.000 1.195 96 P CA 0.162 63.307 63.100 0.076 0.000 0.768 96 P CB 0.299 32.084 31.700 0.141 0.000 0.838 97 L N 4.775 126.013 121.223 0.025 0.000 2.319 97 L HA 0.489 4.829 4.340 -0.001 0.000 0.281 97 L C -1.071 175.775 176.870 -0.039 0.000 1.005 97 L CA -0.177 54.665 54.840 0.004 0.000 0.828 97 L CB 0.539 42.603 42.059 0.009 0.000 1.227 97 L HN 0.216 nan 8.230 nan 0.000 0.415 98 I N 4.494 125.031 120.570 -0.055 0.000 2.330 98 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 98 I C 0.025 176.065 176.117 -0.129 0.000 1.001 98 I CA -0.502 60.727 61.300 -0.117 0.000 1.193 98 I CB 1.573 39.492 38.000 -0.136 0.000 1.345 98 I HN 0.630 nan 8.210 nan 0.000 0.461 99 E N 6.202 126.307 120.200 -0.157 0.000 2.259 99 E HA 0.420 4.769 4.350 -0.001 0.000 0.281 99 E C -1.429 174.963 176.600 -0.346 0.000 1.037 99 E CA -0.401 55.862 56.400 -0.228 0.000 0.854 99 E CB 1.350 30.942 29.700 -0.180 0.000 1.051 99 E HN 0.362 nan 8.360 nan 0.000 0.409 100 V N 5.695 125.320 119.914 -0.481 0.000 2.588 100 V HA 0.305 4.425 4.120 -0.001 0.000 0.304 100 V C -0.820 174.870 176.094 -0.673 0.000 1.042 100 V CA -0.810 61.169 62.300 -0.535 0.000 0.877 100 V CB 1.811 33.262 31.823 -0.620 0.000 0.996 100 V HN 0.694 nan 8.190 nan 0.000 0.425 101 H N 4.417 123.393 119.070 -0.156 0.000 2.600 101 H HA 0.517 5.072 4.556 -0.001 0.000 0.357 101 H C 0.727 176.030 175.328 -0.043 0.000 1.106 101 H CA -0.621 55.388 56.048 -0.065 0.000 1.193 101 H CB 2.429 32.184 29.762 -0.011 0.000 1.594 101 H HN 0.470 nan 8.280 nan 0.000 0.526 102 I N 1.055 121.737 120.570 0.187 0.000 2.163 102 I HA -0.193 3.977 4.170 -0.001 0.000 0.240 102 I C 1.296 177.503 176.117 0.150 0.000 1.081 102 I CA 1.054 62.469 61.300 0.191 0.000 1.353 102 I CB 0.006 38.205 38.000 0.332 0.000 1.054 102 I HN 0.433 nan 8.210 nan 0.000 0.407 103 S N 1.140 116.936 115.700 0.160 0.000 2.617 103 S HA 0.101 4.570 4.470 -0.001 0.000 0.269 103 S C 0.224 174.823 174.600 -0.003 0.000 1.292 103 S CA -0.717 57.482 58.200 -0.001 0.000 1.010 103 S CB 0.907 64.007 63.200 -0.167 0.000 0.944 103 S HN 0.242 nan 8.310 nan 0.000 0.536 104 N N 1.927 120.603 118.700 -0.040 0.000 2.466 104 N HA 0.027 4.767 4.740 -0.001 0.000 0.263 104 N C 0.798 176.248 175.510 -0.101 0.000 1.178 104 N CA -0.085 52.947 53.050 -0.029 0.000 0.983 104 N CB 0.106 38.588 38.487 -0.009 0.000 1.331 104 N HN 0.552 nan 8.380 nan 0.000 0.500 105 V N 4.064 123.873 119.914 -0.174 0.000 2.828 105 V HA -0.172 3.947 4.120 -0.001 0.000 0.260 105 V C 1.409 177.244 176.094 -0.432 0.000 1.101 105 V CA 1.533 63.634 62.300 -0.332 0.000 1.123 105 V CB -0.691 30.891 31.823 -0.401 0.000 0.704 105 V HN 0.704 nan 8.190 nan 0.000 0.493 106 H N -0.927 118.066 119.070 -0.127 0.000 2.563 106 H HA 0.307 4.863 4.556 -0.001 0.000 0.264 106 H C 1.834 177.081 175.328 -0.135 0.000 0.957 106 H CA 0.887 56.850 56.048 -0.141 0.000 1.173 106 H CB 0.237 29.936 29.762 -0.104 0.000 1.420 106 H HN 0.504 nan 8.280 nan 0.000 0.551 107 A N 0.911 123.704 122.820 -0.044 0.000 2.460 107 A HA 0.202 4.521 4.320 -0.001 0.000 0.258 107 A C 1.237 178.750 177.584 -0.118 0.000 1.300 107 A CA -0.245 51.752 52.037 -0.066 0.000 0.913 107 A CB 0.161 19.130 19.000 -0.052 0.000 1.031 107 A HN 0.159 nan 8.150 nan 0.000 0.512 108 R N -0.377 120.017 120.500 -0.177 0.000 3.310 108 R HA 0.461 4.800 4.340 -0.001 0.000 0.214 108 R C -0.752 175.377 176.300 -0.286 0.000 1.680 108 R CA -0.906 55.057 56.100 -0.228 0.000 0.927 108 R CB 0.015 30.152 30.300 -0.272 0.000 2.186 108 R HN 0.233 nan 8.270 nan 0.000 0.538 109 E N 1.684 121.623 120.200 -0.434 0.000 2.398 109 E HA -0.033 4.316 4.350 -0.001 0.000 0.263 109 E C 0.612 176.866 176.600 -0.577 0.000 1.046 109 E CA -0.011 56.064 56.400 -0.541 0.000 0.908 109 E CB 0.539 29.700 29.700 -0.899 0.000 0.963 109 E HN 0.324 nan 8.360 nan 0.000 0.431 110 E N 1.566 121.571 120.200 -0.325 0.000 2.130 110 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 110 E C 1.654 178.157 176.600 -0.161 0.000 0.998 110 E CA 1.112 57.406 56.400 -0.177 0.000 0.806 110 E CB -0.208 29.494 29.700 0.003 0.000 0.738 110 E HN 0.665 nan 8.360 nan 0.000 0.459 111 F N -0.156 119.758 119.950 -0.059 0.000 2.494 111 F HA 0.023 4.550 4.527 -0.001 0.000 0.298 111 F C 1.761 177.406 175.800 -0.258 0.000 1.106 111 F CA 0.579 58.550 58.000 -0.048 0.000 1.452 111 F CB -0.441 38.533 39.000 -0.044 0.000 1.085 111 F HN -0.167 nan 8.300 nan 0.000 0.569 112 R N 0.490 120.584 120.500 -0.676 0.000 2.317 112 R HA 0.208 4.547 4.340 -0.001 0.000 0.208 112 R C 1.240 177.218 176.300 -0.536 0.000 0.914 112 R CA 0.012 55.573 56.100 -0.898 0.000 1.060 112 R CB -0.069 29.709 30.300 -0.869 0.000 1.015 112 R HN 0.330 nan 8.270 nan 0.000 0.498 113 R N 0.268 120.467 120.500 -0.501 0.000 2.388 113 R HA 0.100 4.439 4.340 -0.001 0.000 0.247 113 R C -0.117 175.835 176.300 -0.579 0.000 0.931 113 R CA 0.264 56.049 56.100 -0.524 0.000 1.082 113 R CB 0.424 30.431 30.300 -0.488 0.000 1.135 113 R HN 0.250 nan 8.270 nan 0.000 0.525 114 H N -0.533 118.536 119.070 -0.001 0.000 2.624 114 H HA 0.100 4.655 4.556 -0.001 0.000 0.233 114 H C -0.267 175.038 175.328 -0.039 0.000 1.376 114 H CA -0.444 55.591 56.048 -0.020 0.000 1.137 114 H CB 0.616 30.335 29.762 -0.070 0.000 1.867 114 H HN -0.047 nan 8.280 nan 0.000 0.547 115 S N 0.573 116.344 115.700 0.118 0.000 2.563 115 S HA -0.093 4.376 4.470 -0.001 0.000 0.294 115 S C 1.033 175.669 174.600 0.060 0.000 1.279 115 S CA -0.131 58.144 58.200 0.124 0.000 1.069 115 S CB 0.235 63.526 63.200 0.152 0.000 0.828 115 S HN 0.334 nan 8.310 nan 0.000 0.497 116 Y N 3.740 124.105 120.300 0.109 0.000 2.439 116 Y HA 0.075 4.625 4.550 -0.001 0.000 0.292 116 Y C 1.710 177.645 175.900 0.059 0.000 1.130 116 Y CA 0.991 59.138 58.100 0.078 0.000 1.254 116 Y CB -0.061 38.436 38.460 0.061 0.000 1.000 116 Y HN 0.616 nan 8.280 nan 0.000 0.554 117 L N -2.248 119.094 121.223 0.198 0.000 2.307 117 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 117 L C 2.325 179.245 176.870 0.084 0.000 1.099 117 L CA 0.457 55.370 54.840 0.121 0.000 0.816 117 L CB -0.491 41.620 42.059 0.087 0.000 0.952 117 L HN -0.055 nan 8.230 nan 0.000 0.455 118 S N 0.688 116.440 115.700 0.087 0.000 2.365 118 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 118 S C -0.412 174.216 174.600 0.048 0.000 1.039 118 S CA 1.759 59.995 58.200 0.061 0.000 1.033 118 S CB -1.063 62.185 63.200 0.079 0.000 0.887 118 S HN 0.312 nan 8.310 nan 0.000 0.447 119 P HA 0.020 nan 4.420 nan 0.000 0.223 119 P C 1.051 178.378 177.300 0.045 0.000 1.151 119 P CA 0.762 63.894 63.100 0.052 0.000 0.787 119 P CB -0.180 31.559 31.700 0.066 0.000 0.788 120 I N -5.439 115.161 120.570 0.051 0.000 3.956 120 I HA 0.377 4.547 4.170 -0.001 0.000 0.333 120 I C 0.837 176.970 176.117 0.027 0.000 1.302 120 I CA -0.841 60.484 61.300 0.042 0.000 1.122 120 I CB -0.802 37.228 38.000 0.052 0.000 1.013 120 I HN -0.269 nan 8.210 nan 0.000 0.405 121 A N 0.770 123.599 122.820 0.016 0.000 2.304 121 A HA 0.533 4.852 4.320 -0.001 0.000 0.271 121 A C 1.359 178.930 177.584 -0.023 0.000 1.091 121 A CA 0.164 52.196 52.037 -0.008 0.000 0.812 121 A CB 0.137 19.122 19.000 -0.026 0.000 1.056 121 A HN 0.293 nan 8.150 nan 0.000 0.489 122 T N 0.561 115.090 114.554 -0.041 0.000 2.701 122 T HA 0.256 4.605 4.350 -0.001 0.000 0.263 122 T C 0.992 175.618 174.700 -0.123 0.000 1.040 122 T CA 1.619 63.682 62.100 -0.063 0.000 1.147 122 T CB -0.226 68.608 68.868 -0.057 0.000 0.865 122 T HN 1.183 nan 8.240 nan 0.000 0.426 123 G N -0.432 108.263 108.800 -0.175 0.000 2.684 123 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 123 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 123 G C -2.031 172.767 174.900 -0.170 0.000 1.425 123 G CA -0.606 44.370 45.100 -0.206 0.000 0.822 123 G HN 0.163 nan 8.290 nan 0.000 0.482 124 V N 0.466 120.295 119.914 -0.142 0.000 2.686 124 V HA 0.544 4.663 4.120 -0.001 0.000 0.306 124 V C -0.574 175.454 176.094 -0.110 0.000 1.065 124 V CA -0.537 61.694 62.300 -0.114 0.000 0.894 124 V CB 1.626 33.428 31.823 -0.035 0.000 1.004 124 V HN 0.657 nan 8.190 nan 0.000 0.424 125 I N 4.476 124.963 120.570 -0.139 0.000 2.389 125 I HA 0.653 4.822 4.170 -0.001 0.000 0.288 125 I C -0.813 175.253 176.117 -0.084 0.000 0.999 125 I CA -0.761 60.473 61.300 -0.110 0.000 1.129 125 I CB 2.015 39.932 38.000 -0.138 0.000 1.288 125 I HN 0.304 nan 8.210 nan 0.000 0.444 126 V N 4.416 124.326 119.914 -0.007 0.000 2.789 126 V HA 0.630 4.749 4.120 -0.001 0.000 0.311 126 V C 0.744 176.864 176.094 0.043 0.000 1.073 126 V CA -0.055 62.278 62.300 0.056 0.000 0.921 126 V CB 1.749 33.653 31.823 0.135 0.000 1.009 126 V HN 1.002 nan 8.190 nan 0.000 0.426 127 G N 3.560 112.387 108.800 0.045 0.000 2.148 127 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 127 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 127 G C 0.363 175.274 174.900 0.019 0.000 0.981 127 G CA 0.562 45.678 45.100 0.028 0.000 0.670 127 G HN 0.676 nan 8.290 nan 0.000 0.528 128 L N 0.332 121.564 121.223 0.014 0.000 2.700 128 L HA 0.459 4.798 4.340 -0.001 0.000 0.234 128 L C 1.864 178.753 176.870 0.031 0.000 1.156 128 L CA 0.245 55.093 54.840 0.014 0.000 0.946 128 L CB -0.412 41.648 42.059 0.001 0.000 1.216 128 L HN 0.898 nan 8.230 nan 0.000 0.493 129 G N 0.920 109.750 108.800 0.049 0.000 2.552 129 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.265 129 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.265 129 G C 0.481 175.455 174.900 0.124 0.000 1.234 129 G CA 0.143 45.295 45.100 0.087 0.000 0.944 129 G HN 0.033 nan 8.290 nan 0.000 0.568 130 I N 0.665 121.328 120.570 0.155 0.000 2.361 130 I HA -0.087 4.082 4.170 -0.001 0.000 0.251 130 I C 2.795 179.045 176.117 0.221 0.000 1.133 130 I CA 2.396 63.836 61.300 0.233 0.000 1.413 130 I CB -0.381 37.697 38.000 0.129 0.000 1.073 130 I HN 0.616 nan 8.210 nan 0.000 0.424 131 Q N 0.722 120.591 119.800 0.116 0.000 2.197 131 Q HA -0.168 4.171 4.340 -0.001 0.000 0.207 131 Q C 2.291 178.330 176.000 0.064 0.000 0.984 131 Q CA 1.954 57.805 55.803 0.080 0.000 0.869 131 Q CB -0.843 27.923 28.738 0.048 0.000 0.906 131 Q HN 0.509 nan 8.270 nan 0.000 0.426 132 G N -1.008 107.805 108.800 0.021 0.000 2.469 132 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 132 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 132 G C 0.899 175.727 174.900 -0.120 0.000 1.136 132 G CA 1.156 46.204 45.100 -0.087 0.000 0.759 132 G HN 0.495 nan 8.290 nan 0.000 0.562 133 Y N 0.438 120.730 120.300 -0.013 0.000 2.200 133 Y HA 0.049 4.598 4.550 -0.001 0.000 0.290 133 Y C 2.810 178.703 175.900 -0.012 0.000 1.137 133 Y CA 0.864 58.951 58.100 -0.021 0.000 1.163 133 Y CB -0.215 38.226 38.460 -0.032 0.000 0.988 133 Y HN 0.072 nan 8.280 nan 0.000 0.518 134 L N -0.757 120.559 121.223 0.155 0.000 2.156 134 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 134 L C 2.083 178.993 176.870 0.068 0.000 1.095 134 L CA 0.942 55.836 54.840 0.090 0.000 0.770 134 L CB -0.674 41.425 42.059 0.067 0.000 0.914 134 L HN 0.284 nan 8.230 nan 0.000 0.439 135 L N 0.054 121.309 121.223 0.054 0.000 2.093 135 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 135 L C 2.934 179.840 176.870 0.061 0.000 1.085 135 L CA 1.007 55.875 54.840 0.047 0.000 0.755 135 L CB -0.705 41.366 42.059 0.021 0.000 0.904 135 L HN 0.222 nan 8.230 nan 0.000 0.435 136 A N 0.179 123.018 122.820 0.033 0.000 1.933 136 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 136 A C 2.267 179.916 177.584 0.108 0.000 1.175 136 A CA 1.328 53.388 52.037 0.037 0.000 0.628 136 A CB -0.615 18.370 19.000 -0.025 0.000 0.814 136 A HN 0.348 nan 8.150 nan 0.000 0.444 137 L N -1.332 119.946 121.223 0.092 0.000 2.046 137 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 137 L C 2.799 179.723 176.870 0.090 0.000 1.077 137 L CA 1.726 56.617 54.840 0.085 0.000 0.747 137 L CB -0.390 41.707 42.059 0.063 0.000 0.896 137 L HN 0.430 nan 8.230 nan 0.000 0.432 138 R N -0.926 119.630 120.500 0.094 0.000 2.092 138 R HA -0.234 4.105 4.340 -0.001 0.000 0.231 138 R C 2.427 178.800 176.300 0.121 0.000 1.119 138 R CA 1.485 57.638 56.100 0.087 0.000 0.970 138 R CB -0.370 29.976 30.300 0.077 0.000 0.864 138 R HN 0.285 nan 8.270 nan 0.000 0.440 139 Y N 0.958 121.283 120.300 0.042 0.000 2.128 139 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 139 Y C 1.724 177.685 175.900 0.101 0.000 1.154 139 Y CA 1.824 59.961 58.100 0.062 0.000 1.149 139 Y CB -0.220 38.226 38.460 -0.023 0.000 0.976 139 Y HN 0.031 nan 8.280 nan 0.000 0.505 140 L N -0.244 121.058 121.223 0.133 0.000 2.201 140 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 140 L C 2.700 179.570 176.870 0.000 0.000 1.105 140 L CA 0.877 55.748 54.840 0.052 0.000 0.775 140 L CB -0.799 41.328 42.059 0.114 0.000 0.913 140 L HN 0.366 nan 8.230 nan 0.000 0.440 141 A N -0.168 122.658 122.820 0.011 0.000 1.968 141 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 141 A C 2.097 179.659 177.584 -0.037 0.000 1.169 141 A CA 1.411 53.445 52.037 -0.005 0.000 0.638 141 A CB -0.196 18.808 19.000 0.008 0.000 0.812 141 A HN 0.324 nan 8.150 nan 0.000 0.446 142 E N -1.770 118.395 120.200 -0.057 0.000 2.385 142 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 142 E C 1.429 177.874 176.600 -0.258 0.000 1.013 142 E CA 0.617 56.942 56.400 -0.125 0.000 0.866 142 E CB 0.044 29.680 29.700 -0.107 0.000 0.832 142 E HN 0.802 nan 8.360 nan 0.000 0.500 143 H N -1.253 117.649 119.070 -0.280 0.000 2.367 143 H HA 0.363 4.918 4.556 -0.001 0.000 0.304 143 H C 0.813 176.052 175.328 -0.148 0.000 1.023 143 H CA 0.822 56.706 56.048 -0.272 0.000 1.342 143 H CB 0.120 29.581 29.762 -0.500 0.000 1.486 143 H HN 0.088 nan 8.280 nan 0.000 0.596 144 V N 0.000 119.919 119.914 0.008 0.000 2.409 144 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 144 V CA 0.000 62.306 62.300 0.010 0.000 1.235 144 V CB 0.000 31.841 31.823 0.030 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556