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 1s3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 1.718 122.132 120.400 0.022 0.000 2.211 2 K HA 0.701 5.021 4.320 0.001 0.000 0.275 2 K C -0.325 176.274 176.600 -0.001 0.000 1.024 2 K CA -0.251 56.054 56.287 0.030 0.000 0.887 2 K CB 2.051 34.572 32.500 0.036 0.000 1.084 2 K HN 0.150 nan 8.250 nan 0.000 0.463 3 I N 1.896 122.475 120.570 0.016 0.000 2.377 3 I HA 0.232 4.402 4.170 0.001 0.000 0.293 3 I C 0.702 176.787 176.117 -0.054 0.000 0.987 3 I CA -0.696 60.578 61.300 -0.042 0.000 1.185 3 I CB 1.793 39.783 38.000 -0.017 0.000 1.341 3 I HN 0.647 nan 8.210 nan 0.000 0.455 4 G N 6.929 115.570 108.800 -0.265 0.000 2.395 4 G HA2 0.695 4.655 3.960 0.001 0.000 0.283 4 G HA3 0.695 4.655 3.960 0.001 0.000 0.283 4 G C -0.624 174.146 174.900 -0.216 0.000 1.178 4 G CA -0.380 44.433 45.100 -0.479 0.000 0.837 4 G HN 0.509 nan 8.290 nan 0.000 0.518 5 I N 1.779 122.405 120.570 0.092 0.000 2.647 5 I HA 0.612 4.783 4.170 0.001 0.000 0.295 5 I C 0.068 176.287 176.117 0.170 0.000 1.078 5 I CA -0.744 60.617 61.300 0.103 0.000 1.048 5 I CB 2.287 40.370 38.000 0.137 0.000 1.239 5 I HN 0.644 nan 8.210 nan 0.000 0.421 6 M N 3.335 122.938 119.600 0.004 0.000 2.732 6 M HA 0.758 5.238 4.480 0.001 0.000 0.272 6 M C -1.519 174.539 176.300 -0.403 0.000 1.203 6 M CA -0.450 54.783 55.300 -0.110 0.000 0.841 6 M CB 2.480 35.086 32.600 0.009 0.000 1.685 6 M HN 0.504 nan 8.290 nan 0.000 0.492 7 S N -0.565 114.846 115.700 -0.482 0.000 2.595 7 S HA 0.460 4.931 4.470 0.001 0.000 0.270 7 S C -1.828 172.543 174.600 -0.382 0.000 1.145 7 S CA 0.068 57.947 58.200 -0.535 0.000 0.825 7 S CB 1.466 64.507 63.200 -0.264 0.000 1.107 7 S HN 1.054 nan 8.310 nan 0.000 0.461 8 D N 1.229 121.480 120.400 -0.248 0.000 2.803 8 D HA -0.133 4.508 4.640 0.001 0.000 0.233 8 D C 1.044 177.276 176.300 -0.114 0.000 1.182 8 D CA 1.280 55.185 54.000 -0.159 0.000 0.726 8 D CB -1.047 39.640 40.800 -0.188 0.000 0.987 8 D HN 0.627 nan 8.370 nan 0.000 0.412 9 T N -3.303 111.170 114.554 -0.135 0.000 3.085 9 T HA -0.155 4.195 4.350 0.001 0.000 0.263 9 T C 0.841 175.606 174.700 0.108 0.000 1.127 9 T CA 0.156 62.259 62.100 0.004 0.000 1.103 9 T CB -0.022 68.931 68.868 0.143 0.000 0.921 9 T HN 0.552 nan 8.240 nan 0.000 0.510 10 H N 2.561 121.725 119.070 0.156 0.000 2.258 10 H HA -0.166 4.391 4.556 0.001 0.000 0.327 10 H C 0.173 175.678 175.328 0.295 0.000 0.979 10 H CA 0.984 57.177 56.048 0.242 0.000 1.096 10 H CB -1.735 28.243 29.762 0.360 0.000 1.563 10 H HN 0.474 nan 8.280 nan 0.000 0.373 11 D N -1.776 118.783 120.400 0.265 0.000 3.067 11 D HA -0.250 4.391 4.640 0.001 0.000 0.216 11 D C 0.451 176.977 176.300 0.377 0.000 1.162 11 D CA 1.582 55.782 54.000 0.334 0.000 0.960 11 D CB -1.717 39.282 40.800 0.332 0.000 1.129 11 D HN 0.844 nan 8.370 nan 0.000 0.408 12 H N 0.533 119.729 119.070 0.210 0.000 3.291 12 H HA 0.099 4.656 4.556 0.001 0.000 0.256 12 H C 1.522 176.898 175.328 0.079 0.000 1.315 12 H CA -0.754 55.363 56.048 0.116 0.000 1.521 12 H CB 0.046 29.770 29.762 -0.062 0.000 1.621 12 H HN -0.104 nan 8.280 nan 0.000 0.498 13 L N 7.030 128.386 121.223 0.223 0.000 2.013 13 L HA -0.117 4.224 4.340 0.001 0.000 0.212 13 L C -0.638 176.315 176.870 0.138 0.000 1.073 13 L CA 1.447 56.377 54.840 0.149 0.000 0.753 13 L CB -1.457 40.637 42.059 0.058 0.000 0.890 13 L HN 0.629 nan 8.230 nan 0.000 0.432 14 P HA -0.117 nan 4.420 nan 0.000 0.213 14 P C 1.255 178.611 177.300 0.093 0.000 1.170 14 P CA 1.360 64.552 63.100 0.153 0.000 0.898 14 P CB -0.032 31.785 31.700 0.194 0.000 0.787 15 N N -0.837 117.910 118.700 0.079 0.000 2.223 15 N HA -0.088 4.653 4.740 0.001 0.000 0.185 15 N C 1.793 177.224 175.510 -0.132 0.000 1.016 15 N CA 0.875 53.804 53.050 -0.201 0.000 0.863 15 N CB -0.869 37.249 38.487 -0.615 0.000 0.983 15 N HN 0.182 nan 8.380 nan 0.000 0.429 16 I N 0.886 121.428 120.570 -0.047 0.000 2.179 16 I HA -0.260 3.911 4.170 0.001 0.000 0.242 16 I C 2.291 178.337 176.117 -0.120 0.000 1.088 16 I CA 1.142 62.405 61.300 -0.061 0.000 1.357 16 I CB -0.007 37.978 38.000 -0.025 0.000 1.051 16 I HN 0.058 nan 8.210 nan 0.000 0.409 17 R N 0.665 121.112 120.500 -0.087 0.000 2.073 17 R HA -0.160 4.181 4.340 0.001 0.000 0.234 17 R C 2.263 178.508 176.300 -0.092 0.000 1.134 17 R CA 1.376 57.423 56.100 -0.089 0.000 0.952 17 R CB -0.255 30.015 30.300 -0.051 0.000 0.850 17 R HN 0.244 nan 8.270 nan 0.000 0.433 18 K N -0.058 120.286 120.400 -0.093 0.000 2.160 18 K HA -0.157 4.163 4.320 0.001 0.000 0.206 18 K C 1.995 178.487 176.600 -0.180 0.000 1.047 18 K CA 1.473 57.689 56.287 -0.118 0.000 0.930 18 K CB -0.089 32.339 32.500 -0.120 0.000 0.720 18 K HN 0.214 nan 8.250 nan 0.000 0.450 19 A N 0.961 123.657 122.820 -0.207 0.000 1.935 19 A HA -0.002 4.319 4.320 0.001 0.000 0.214 19 A C 1.985 179.410 177.584 -0.265 0.000 1.178 19 A CA 0.635 52.461 52.037 -0.353 0.000 0.640 19 A CB -0.259 18.578 19.000 -0.272 0.000 0.825 19 A HN 0.131 nan 8.150 nan 0.000 0.447 20 I N -0.141 120.386 120.570 -0.071 0.000 2.454 20 I HA -0.230 3.941 4.170 0.001 0.000 0.254 20 I C 2.345 178.488 176.117 0.044 0.000 1.156 20 I CA 1.242 62.578 61.300 0.061 0.000 1.433 20 I CB -0.304 37.670 38.000 -0.042 0.000 1.082 20 I HN 0.457 nan 8.210 nan 0.000 0.432 21 E N 1.003 121.181 120.200 -0.037 0.000 2.033 21 E HA -0.105 4.246 4.350 0.001 0.000 0.189 21 E C 2.348 178.929 176.600 -0.033 0.000 0.979 21 E CA 0.917 57.302 56.400 -0.025 0.000 0.802 21 E CB -0.005 29.668 29.700 -0.046 0.000 0.763 21 E HN 0.406 nan 8.360 nan 0.000 0.449 22 I N 0.903 121.399 120.570 -0.123 0.000 2.194 22 I HA -0.302 3.869 4.170 0.001 0.000 0.246 22 I C 2.159 178.242 176.117 -0.056 0.000 1.093 22 I CA 1.175 62.381 61.300 -0.156 0.000 1.355 22 I CB -0.250 37.561 38.000 -0.315 0.000 1.046 22 I HN 0.045 nan 8.210 nan 0.000 0.413 23 F N 1.211 121.160 119.950 -0.001 0.000 2.084 23 F HA -0.190 4.338 4.527 0.001 0.000 0.296 23 F C 2.448 178.256 175.800 0.013 0.000 1.111 23 F CA 1.195 59.203 58.000 0.013 0.000 1.224 23 F CB -1.305 37.719 39.000 0.040 0.000 0.991 23 F HN 0.103 nan 8.300 nan 0.000 0.471 24 N N 0.682 119.515 118.700 0.222 0.000 2.011 24 N HA -0.202 4.538 4.740 0.001 0.000 0.199 24 N C 1.232 176.793 175.510 0.085 0.000 1.047 24 N CA 1.788 54.913 53.050 0.124 0.000 0.863 24 N CB -0.978 37.561 38.487 0.086 0.000 1.056 24 N HN 0.232 nan 8.380 nan 0.000 0.427 25 D N 1.234 121.670 120.400 0.060 0.000 2.421 25 D HA -0.092 4.548 4.640 0.001 0.000 0.223 25 D C 0.358 176.683 176.300 0.041 0.000 0.979 25 D CA 0.946 54.968 54.000 0.035 0.000 0.959 25 D CB 0.020 40.827 40.800 0.012 0.000 0.874 25 D HN 0.530 nan 8.370 nan 0.000 0.513 26 E N -0.808 119.434 120.200 0.069 0.000 2.428 26 E HA 0.144 4.494 4.350 0.001 0.000 0.259 26 E C 0.872 177.507 176.600 0.059 0.000 0.930 26 E CA -0.870 55.569 56.400 0.064 0.000 0.823 26 E CB 1.018 30.771 29.700 0.088 0.000 1.403 26 E HN -0.242 nan 8.360 nan 0.000 0.415 27 N N 0.241 118.969 118.700 0.047 0.000 2.009 27 N HA -0.123 4.617 4.740 0.001 0.000 0.195 27 N C -0.029 175.498 175.510 0.029 0.000 1.076 27 N CA 1.206 54.275 53.050 0.032 0.000 0.863 27 N CB -0.289 38.214 38.487 0.026 0.000 1.062 27 N HN 0.262 nan 8.380 nan 0.000 0.425 28 V N 1.828 121.755 119.914 0.021 0.000 4.760 28 V HA -0.219 3.901 4.120 0.001 0.000 0.419 28 V C 1.363 177.430 176.094 -0.044 0.000 0.686 28 V CA 1.234 63.517 62.300 -0.028 0.000 1.642 28 V CB -1.052 30.754 31.823 -0.027 0.000 1.965 28 V HN 0.661 nan 8.190 nan 0.000 0.481 29 E N 3.162 123.330 120.200 -0.053 0.000 2.086 29 E HA 0.050 4.400 4.350 0.001 0.000 0.190 29 E C 0.855 177.409 176.600 -0.077 0.000 0.975 29 E CA 0.963 57.334 56.400 -0.049 0.000 0.813 29 E CB 0.303 29.979 29.700 -0.040 0.000 0.768 29 E HN 0.975 nan 8.360 nan 0.000 0.457 30 T N -1.620 112.864 114.554 -0.117 0.000 2.883 30 T HA 0.593 4.944 4.350 0.001 0.000 0.296 30 T C -0.894 173.675 174.700 -0.219 0.000 1.117 30 T CA -0.935 61.080 62.100 -0.141 0.000 1.006 30 T CB 2.292 71.079 68.868 -0.135 0.000 1.191 30 T HN -0.037 nan 8.240 nan 0.000 0.508 31 V N 2.139 121.922 119.914 -0.218 0.000 2.483 31 V HA 0.463 4.584 4.120 0.001 0.000 0.297 31 V C -0.356 175.640 176.094 -0.165 0.000 1.027 31 V CA -0.858 61.266 62.300 -0.292 0.000 0.855 31 V CB 1.404 33.022 31.823 -0.342 0.000 0.995 31 V HN 0.866 nan 8.190 nan 0.000 0.424 32 I N 5.138 125.627 120.570 -0.136 0.000 2.365 32 I HA 0.396 4.567 4.170 0.001 0.000 0.291 32 I C -0.305 175.797 176.117 -0.025 0.000 1.004 32 I CA -0.261 60.997 61.300 -0.070 0.000 1.311 32 I CB 0.771 38.741 38.000 -0.049 0.000 1.401 32 I HN 0.609 nan 8.210 nan 0.000 0.491 33 H N 6.567 125.562 119.070 -0.125 0.000 3.078 33 H HA 0.259 4.815 4.556 0.001 0.000 0.319 33 H C -0.124 175.089 175.328 -0.191 0.000 0.995 33 H CA -0.957 54.980 56.048 -0.185 0.000 1.417 33 H CB 1.446 31.029 29.762 -0.299 0.000 1.598 33 H HN 0.816 nan 8.280 nan 0.000 0.515 34 C N 2.296 121.606 119.300 0.017 0.000 2.780 34 C HA 0.424 4.884 4.460 0.001 0.000 0.267 34 C C 1.823 176.941 174.990 0.214 0.000 1.266 34 C CA 0.038 59.117 59.018 0.100 0.000 1.709 34 C CB -0.845 26.940 27.740 0.074 0.000 1.975 34 C HN 0.736 nan 8.230 nan 0.000 0.582 35 G N 0.792 109.645 108.800 0.088 0.000 2.647 35 G HA2 0.274 4.234 3.960 0.001 0.000 0.271 35 G HA3 0.274 4.234 3.960 0.001 0.000 0.271 35 G C -0.816 174.020 174.900 -0.107 0.000 1.300 35 G CA -0.005 45.146 45.100 0.085 0.000 0.997 35 G HN 0.357 nan 8.290 nan 0.000 0.533 36 D N 0.050 120.338 120.400 -0.186 0.000 2.347 36 D HA 0.248 4.889 4.640 0.001 0.000 0.235 36 D C 0.698 176.828 176.300 -0.283 0.000 1.149 36 D CA -0.175 53.646 54.000 -0.297 0.000 0.850 36 D CB 1.131 41.713 40.800 -0.363 0.000 1.061 36 D HN 0.155 nan 8.370 nan 0.000 0.487 37 F N 1.465 121.305 119.950 -0.184 0.000 2.113 37 F HA -0.178 4.349 4.527 0.001 0.000 0.297 37 F C 2.350 178.057 175.800 -0.156 0.000 1.103 37 F CA 0.374 58.289 58.000 -0.142 0.000 1.248 37 F CB -0.110 38.747 39.000 -0.240 0.000 0.999 37 F HN 0.239 nan 8.300 nan 0.000 0.475 38 V N -2.092 117.855 119.914 0.055 0.000 0.402 38 V HA -0.318 3.803 4.120 0.001 0.000 0.092 38 V C 0.126 176.134 176.094 -0.143 0.000 2.689 38 V CA 1.358 63.632 62.300 -0.043 0.000 3.787 38 V CB -1.395 30.417 31.823 -0.019 0.000 1.047 38 V HN 0.290 nan 8.190 nan 0.000 1.102 39 S N -0.919 114.609 115.700 -0.288 0.000 2.526 39 S HA 0.664 5.134 4.470 0.001 0.000 0.293 39 S C 0.376 174.571 174.600 -0.675 0.000 1.092 39 S CA -0.288 57.573 58.200 -0.566 0.000 0.980 39 S CB 2.310 64.935 63.200 -0.958 0.000 1.048 39 S HN 0.351 nan 8.310 nan 0.000 0.483 40 L N 1.463 122.307 121.223 -0.631 0.000 2.103 40 L HA -0.226 4.114 4.340 0.001 0.000 0.215 40 L C 2.163 178.717 176.870 -0.527 0.000 1.080 40 L CA 1.857 56.258 54.840 -0.731 0.000 0.764 40 L CB -0.597 40.892 42.059 -0.951 0.000 0.890 40 L HN 0.855 nan 8.230 nan 0.000 0.435 41 F N -2.339 117.512 119.950 -0.165 0.000 2.408 41 F HA -0.050 4.478 4.527 0.001 0.000 0.300 41 F C 2.069 177.929 175.800 0.099 0.000 1.090 41 F CA 0.409 58.426 58.000 0.027 0.000 1.427 41 F CB -1.717 37.314 39.000 0.053 0.000 1.070 41 F HN -0.226 nan 8.300 nan 0.000 0.549 42 V N 1.451 121.472 119.914 0.179 0.000 2.490 42 V HA -0.264 3.857 4.120 0.001 0.000 0.250 42 V C 2.593 178.926 176.094 0.399 0.000 1.061 42 V CA 1.250 63.743 62.300 0.321 0.000 1.064 42 V CB -0.615 31.371 31.823 0.271 0.000 0.670 42 V HN 0.371 nan 8.190 nan 0.000 0.461 43 I N -0.579 120.154 120.570 0.272 0.000 2.493 43 I HA -0.112 4.058 4.170 0.001 0.000 0.254 43 I C 2.424 178.797 176.117 0.427 0.000 1.160 43 I CA 1.260 62.768 61.300 0.346 0.000 1.445 43 I CB -1.064 37.066 38.000 0.217 0.000 1.086 43 I HN 0.308 nan 8.210 nan 0.000 0.433 44 K N 1.021 121.671 120.400 0.418 0.000 2.001 44 K HA -0.129 4.192 4.320 0.001 0.000 0.208 44 K C 1.891 178.609 176.600 0.197 0.000 1.048 44 K CA 0.951 57.422 56.287 0.307 0.000 0.932 44 K CB -0.263 32.418 32.500 0.300 0.000 0.715 44 K HN 0.266 nan 8.250 nan 0.000 0.437 45 E N 0.297 120.586 120.200 0.148 0.000 2.169 45 E HA -0.199 4.152 4.350 0.001 0.000 0.202 45 E C 1.951 178.504 176.600 -0.079 0.000 1.016 45 E CA 1.173 57.565 56.400 -0.013 0.000 0.817 45 E CB -0.447 29.181 29.700 -0.121 0.000 0.736 45 E HN 0.278 nan 8.360 nan 0.000 0.462 46 F N 1.581 121.617 119.950 0.142 0.000 2.546 46 F HA -0.087 4.441 4.527 0.001 0.000 0.298 46 F C 2.321 178.174 175.800 0.090 0.000 1.120 46 F CA 1.139 59.214 58.000 0.125 0.000 1.456 46 F CB -0.342 38.737 39.000 0.132 0.000 1.088 46 F HN 0.164 nan 8.300 nan 0.000 0.572 47 E N -0.299 120.024 120.200 0.205 0.000 2.401 47 E HA -0.216 4.134 4.350 0.001 0.000 0.199 47 E C 0.891 177.548 176.600 0.095 0.000 1.023 47 E CA 1.312 57.789 56.400 0.130 0.000 0.859 47 E CB -0.507 29.244 29.700 0.086 0.000 0.780 47 E HN 0.316 nan 8.360 nan 0.000 0.523 48 N N 0.331 119.082 118.700 0.085 0.000 2.280 48 N HA 0.128 4.868 4.740 0.001 0.000 0.192 48 N C -0.683 174.875 175.510 0.080 0.000 1.109 48 N CA -0.091 52.993 53.050 0.057 0.000 0.855 48 N CB 0.498 38.999 38.487 0.023 0.000 0.974 48 N HN 0.157 nan 8.380 nan 0.000 0.482 49 L N 0.700 122.005 121.223 0.136 0.000 2.260 49 L HA 0.322 4.662 4.340 0.001 0.000 0.289 49 L C 0.896 177.841 176.870 0.125 0.000 1.057 49 L CA -0.101 54.844 54.840 0.174 0.000 0.811 49 L CB 0.515 42.769 42.059 0.325 0.000 1.184 49 L HN 0.009 nan 8.230 nan 0.000 0.429 50 N N 3.307 122.065 118.700 0.097 0.000 2.043 50 N HA -0.114 4.627 4.740 0.001 0.000 0.193 50 N C 0.601 176.137 175.510 0.044 0.000 1.037 50 N CA 1.373 54.461 53.050 0.062 0.000 0.851 50 N CB -0.323 38.196 38.487 0.054 0.000 1.027 50 N HN 0.765 nan 8.380 nan 0.000 0.422 51 A N 1.865 124.706 122.820 0.034 0.000 2.327 51 A HA 0.194 4.515 4.320 0.001 0.000 0.255 51 A C 0.732 178.313 177.584 -0.005 0.000 1.099 51 A CA -0.495 51.538 52.037 -0.007 0.000 0.801 51 A CB 0.100 19.066 19.000 -0.057 0.000 1.062 51 A HN 0.481 nan 8.150 nan 0.000 0.496 52 N N -0.468 118.213 118.700 -0.033 0.000 2.364 52 N HA 0.408 5.148 4.740 0.001 0.000 0.264 52 N C -0.869 174.603 175.510 -0.063 0.000 1.263 52 N CA -0.119 52.909 53.050 -0.037 0.000 0.959 52 N CB 0.687 39.147 38.487 -0.045 0.000 1.204 52 N HN 0.491 nan 8.380 nan 0.000 0.550 53 I N 0.141 120.667 120.570 -0.075 0.000 2.478 53 I HA 0.269 4.440 4.170 0.001 0.000 0.287 53 I C -0.975 175.078 176.117 -0.106 0.000 1.042 53 I CA -0.843 60.394 61.300 -0.104 0.000 1.067 53 I CB 1.538 39.450 38.000 -0.145 0.000 1.233 53 I HN 0.317 nan 8.210 nan 0.000 0.431 54 I N 6.054 126.562 120.570 -0.102 0.000 2.330 54 I HA 0.563 4.734 4.170 0.001 0.000 0.286 54 I C 0.377 176.449 176.117 -0.076 0.000 1.025 54 I CA 0.078 61.320 61.300 -0.097 0.000 1.197 54 I CB 1.382 39.318 38.000 -0.106 0.000 1.358 54 I HN 0.582 nan 8.210 nan 0.000 0.467 55 A N 3.997 126.763 122.820 -0.090 0.000 2.350 55 A HA 0.941 5.261 4.320 0.001 0.000 0.318 55 A C -0.253 177.255 177.584 -0.125 0.000 1.132 55 A CA -0.515 51.491 52.037 -0.051 0.000 0.811 55 A CB 1.554 20.574 19.000 0.033 0.000 1.313 55 A HN 0.482 nan 8.150 nan 0.000 0.454 56 T N -0.281 114.223 114.554 -0.084 0.000 2.916 56 T HA 0.557 4.907 4.350 0.001 0.000 0.292 56 T C -1.556 173.065 174.700 -0.132 0.000 1.055 56 T CA -0.036 61.990 62.100 -0.122 0.000 1.009 56 T CB 0.493 69.335 68.868 -0.043 0.000 1.118 56 T HN 0.334 nan 8.240 nan 0.000 0.497 57 Y N 1.470 121.754 120.300 -0.028 0.000 2.436 57 Y HA 0.457 5.008 4.550 0.001 0.000 0.343 57 Y C 1.249 177.043 175.900 -0.177 0.000 1.008 57 Y CA -0.209 57.859 58.100 -0.053 0.000 1.241 57 Y CB 0.482 38.915 38.460 -0.046 0.000 1.153 57 Y HN 0.736 nan 8.280 nan 0.000 0.521 58 G N 2.580 111.244 108.800 -0.226 0.000 2.569 58 G HA2 -0.021 3.939 3.960 0.001 0.000 0.249 58 G HA3 -0.021 3.939 3.960 0.001 0.000 0.249 58 G C 0.824 175.442 174.900 -0.471 0.000 1.216 58 G CA -0.675 43.883 45.100 -0.903 0.000 0.845 58 G HN 0.809 nan 8.290 nan 0.000 0.568 59 N N 0.453 118.776 118.700 -0.628 0.000 2.459 59 N HA -0.114 4.627 4.740 0.001 0.000 0.181 59 N C 0.927 176.340 175.510 -0.162 0.000 1.046 59 N CA 0.580 53.351 53.050 -0.466 0.000 0.904 59 N CB -0.005 38.025 38.487 -0.762 0.000 0.964 59 N HN 0.505 nan 8.380 nan 0.000 0.444 60 N N 0.787 119.424 118.700 -0.104 0.000 2.422 60 N HA -0.023 4.717 4.740 0.001 0.000 0.181 60 N C -0.659 174.836 175.510 -0.025 0.000 1.080 60 N CA 0.177 53.221 53.050 -0.010 0.000 0.893 60 N CB 0.120 38.658 38.487 0.085 0.000 0.973 60 N HN 0.191 nan 8.380 nan 0.000 0.456 61 D N 1.135 121.510 120.400 -0.042 0.000 2.422 61 D HA 0.021 4.662 4.640 0.001 0.000 0.263 61 D C 1.421 177.704 176.300 -0.029 0.000 1.334 61 D CA 0.077 54.071 54.000 -0.009 0.000 1.105 61 D CB 0.312 41.163 40.800 0.086 0.000 1.107 61 D HN 0.232 nan 8.370 nan 0.000 0.522 62 G N 2.243 111.012 108.800 -0.052 0.000 2.433 62 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 62 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 62 G C 0.848 175.699 174.900 -0.082 0.000 1.186 62 G CA 0.135 45.197 45.100 -0.062 0.000 0.779 62 G HN 0.312 nan 8.290 nan 0.000 0.543 63 E N 1.173 121.307 120.200 -0.110 0.000 2.222 63 E HA 0.139 4.489 4.350 0.001 0.000 0.312 63 E C 1.574 178.113 176.600 -0.103 0.000 1.263 63 E CA -0.186 56.137 56.400 -0.128 0.000 1.356 63 E CB 0.122 29.700 29.700 -0.204 0.000 1.180 63 E HN 0.422 nan 8.360 nan 0.000 0.494 64 R N -0.233 120.211 120.500 -0.092 0.000 2.096 64 R HA -0.182 4.158 4.340 0.001 0.000 0.240 64 R C 1.980 178.269 176.300 -0.019 0.000 1.139 64 R CA 1.655 57.693 56.100 -0.103 0.000 0.952 64 R CB -0.274 29.841 30.300 -0.308 0.000 0.854 64 R HN 0.312 nan 8.270 nan 0.000 0.436 65 C N -0.166 119.110 119.300 -0.041 0.000 2.533 65 C HA 0.076 4.537 4.460 0.001 0.000 0.272 65 C C 2.330 177.332 174.990 0.020 0.000 1.371 65 C CA 0.116 59.137 59.018 0.006 0.000 1.758 65 C CB -0.359 27.381 27.740 -0.001 0.000 1.972 65 C HN 0.321 nan 8.230 nan 0.000 0.522 66 K N 0.706 121.087 120.400 -0.033 0.000 2.097 66 K HA 0.009 4.329 4.320 0.001 0.000 0.205 66 K C 1.717 178.250 176.600 -0.113 0.000 1.050 66 K CA 1.235 57.490 56.287 -0.053 0.000 0.938 66 K CB -0.329 32.050 32.500 -0.201 0.000 0.718 66 K HN 0.399 nan 8.250 nan 0.000 0.442 67 L N 0.558 121.676 121.223 -0.176 0.000 2.046 67 L HA -0.218 4.123 4.340 0.001 0.000 0.208 67 L C 2.443 179.246 176.870 -0.113 0.000 1.077 67 L CA 1.474 56.175 54.840 -0.231 0.000 0.747 67 L CB -0.289 41.616 42.059 -0.257 0.000 0.896 67 L HN 0.167 nan 8.230 nan 0.000 0.432 68 K N 0.025 120.421 120.400 -0.007 0.000 2.001 68 K HA -0.199 4.121 4.320 0.001 0.000 0.208 68 K C 1.944 178.572 176.600 0.046 0.000 1.048 68 K CA 1.733 58.028 56.287 0.014 0.000 0.932 68 K CB -0.015 32.536 32.500 0.084 0.000 0.715 68 K HN 0.358 nan 8.250 nan 0.000 0.437 69 E N -0.263 120.000 120.200 0.105 0.000 2.021 69 E HA -0.240 4.111 4.350 0.001 0.000 0.200 69 E C 1.931 178.620 176.600 0.149 0.000 1.015 69 E CA 1.860 58.334 56.400 0.123 0.000 0.824 69 E CB -0.382 29.424 29.700 0.176 0.000 0.762 69 E HN 0.369 nan 8.360 nan 0.000 0.454 70 W N 1.236 122.496 121.300 -0.067 0.000 2.302 70 W HA -0.187 4.473 4.660 0.001 0.000 0.320 70 W C 2.280 178.746 176.519 -0.087 0.000 1.241 70 W CA 1.051 58.354 57.345 -0.069 0.000 1.264 70 W CB -0.923 28.487 29.460 -0.083 0.000 1.154 70 W HN 0.062 nan 8.180 nan 0.000 0.483 71 L N -0.081 121.208 121.223 0.109 0.000 2.129 71 L HA -0.281 4.060 4.340 0.001 0.000 0.212 71 L C 2.359 179.222 176.870 -0.012 0.000 1.087 71 L CA 1.538 56.364 54.840 -0.023 0.000 0.757 71 L CB -0.577 41.388 42.059 -0.156 0.000 0.896 71 L HN 0.021 nan 8.230 nan 0.000 0.434 72 K N -0.604 119.796 120.400 -0.001 0.000 2.076 72 K HA -0.109 4.212 4.320 0.001 0.000 0.204 72 K C 1.617 178.203 176.600 -0.023 0.000 1.051 72 K CA 1.113 57.392 56.287 -0.014 0.000 0.949 72 K CB -0.086 32.408 32.500 -0.009 0.000 0.726 72 K HN 0.271 nan 8.250 nan 0.000 0.443 73 D N 1.204 121.580 120.400 -0.040 0.000 2.265 73 D HA -0.161 4.479 4.640 0.001 0.000 0.208 73 D C 1.619 177.886 176.300 -0.056 0.000 0.977 73 D CA 0.931 54.884 54.000 -0.077 0.000 0.871 73 D CB -0.017 40.683 40.800 -0.167 0.000 0.925 73 D HN 0.169 nan 8.370 nan 0.000 0.485 74 I N -0.226 120.329 120.570 -0.024 0.000 2.761 74 I HA 0.020 4.191 4.170 0.001 0.000 0.261 74 I C 0.421 176.540 176.117 0.004 0.000 1.198 74 I CA 0.527 61.831 61.300 0.006 0.000 1.482 74 I CB -0.838 37.194 38.000 0.053 0.000 1.100 74 I HN -0.026 nan 8.210 nan 0.000 0.445 75 N N -0.098 118.597 118.700 -0.009 0.000 4.711 75 N HA -0.027 4.714 4.740 0.001 0.000 0.175 75 N C 0.618 176.117 175.510 -0.018 0.000 1.031 75 N CA -0.126 52.917 53.050 -0.011 0.000 1.143 75 N CB 0.908 39.392 38.487 -0.005 0.000 1.585 75 N HN 0.099 nan 8.380 nan 0.000 0.817 76 E N 1.586 121.775 120.200 -0.018 0.000 2.152 76 E HA -0.120 4.231 4.350 0.001 0.000 0.192 76 E C 0.577 177.164 176.600 -0.020 0.000 0.983 76 E CA 0.925 57.315 56.400 -0.018 0.000 0.818 76 E CB 0.092 29.783 29.700 -0.015 0.000 0.758 76 E HN 0.604 nan 8.360 nan 0.000 0.467 77 E N 0.960 121.146 120.200 -0.022 0.000 2.106 77 E HA -0.073 4.277 4.350 0.001 0.000 0.192 77 E C 0.007 176.584 176.600 -0.038 0.000 0.984 77 E CA 0.256 56.639 56.400 -0.028 0.000 0.806 77 E CB -0.119 29.564 29.700 -0.028 0.000 0.750 77 E HN 0.260 nan 8.360 nan 0.000 0.458 78 N N 1.607 120.280 118.700 -0.044 0.000 2.359 78 N HA -0.019 4.722 4.740 0.001 0.000 0.261 78 N C -0.080 175.388 175.510 -0.070 0.000 1.267 78 N CA 0.727 53.739 53.050 -0.065 0.000 0.864 78 N CB 0.130 38.574 38.487 -0.071 0.000 1.063 78 N HN 0.203 nan 8.380 nan 0.000 0.474 79 I N -1.223 119.297 120.570 -0.083 0.000 2.740 79 I HA 0.690 4.861 4.170 0.001 0.000 0.303 79 I C -0.586 175.454 176.117 -0.130 0.000 1.044 79 I CA -1.098 60.153 61.300 -0.081 0.000 1.064 79 I CB 2.262 40.229 38.000 -0.055 0.000 1.249 79 I HN 0.342 nan 8.210 nan 0.000 0.433 80 I N 3.154 123.636 120.570 -0.145 0.000 2.637 80 I HA 0.435 4.606 4.170 0.001 0.000 0.285 80 I C -2.040 173.958 176.117 -0.199 0.000 1.222 80 I CA 0.202 61.330 61.300 -0.288 0.000 1.067 80 I CB 1.660 39.350 38.000 -0.518 0.000 1.279 80 I HN 0.861 nan 8.210 nan 0.000 0.441 81 D N 3.703 124.039 120.400 -0.106 0.000 2.636 81 D HA 0.351 4.991 4.640 0.001 0.000 0.275 81 D C 0.256 176.661 176.300 0.176 0.000 1.130 81 D CA -0.275 53.822 54.000 0.161 0.000 1.031 81 D CB 2.018 42.892 40.800 0.122 0.000 1.451 81 D HN 0.438 nan 8.370 nan 0.000 0.505 82 D N -0.563 119.952 120.400 0.191 0.000 2.183 82 D HA 0.030 4.670 4.640 0.001 0.000 0.203 82 D C -0.153 175.745 176.300 -0.670 0.000 0.969 82 D CA 1.112 55.021 54.000 -0.153 0.000 0.842 82 D CB 0.336 41.024 40.800 -0.186 0.000 0.957 82 D HN 0.195 nan 8.370 nan 0.000 0.484 83 F N 0.343 120.314 119.950 0.035 0.000 2.561 83 F HA 0.380 4.908 4.527 0.001 0.000 0.313 83 F C -0.239 175.471 175.800 -0.149 0.000 1.126 83 F CA -0.928 56.996 58.000 -0.126 0.000 0.918 83 F CB 2.059 41.031 39.000 -0.047 0.000 1.199 83 F HN -0.320 nan 8.300 nan 0.000 0.444 84 I N 2.786 123.274 120.570 -0.136 0.000 2.411 84 I HA 0.273 4.443 4.170 0.001 0.000 0.284 84 I C -0.468 175.596 176.117 -0.088 0.000 1.012 84 I CA -0.574 60.685 61.300 -0.068 0.000 1.119 84 I CB 1.741 39.697 38.000 -0.073 0.000 1.261 84 I HN 0.606 nan 8.210 nan 0.000 0.448 85 S N 6.643 122.394 115.700 0.085 0.000 2.520 85 S HA 0.748 5.219 4.470 0.001 0.000 0.324 85 S C -0.277 174.473 174.600 0.250 0.000 1.069 85 S CA -0.582 57.770 58.200 0.254 0.000 1.121 85 S CB 1.188 64.714 63.200 0.544 0.000 0.971 85 S HN 0.432 nan 8.310 nan 0.000 0.463 86 V N 0.266 120.319 119.914 0.231 0.000 3.126 86 V HA 0.845 4.966 4.120 0.001 0.000 0.314 86 V C -0.595 175.636 176.094 0.229 0.000 1.138 86 V CA -1.177 61.220 62.300 0.161 0.000 1.034 86 V CB 1.568 33.404 31.823 0.023 0.000 1.075 86 V HN 0.906 nan 8.190 nan 0.000 0.442 87 E N 0.730 121.014 120.200 0.140 0.000 2.199 87 E HA 0.806 5.156 4.350 0.001 0.000 0.269 87 E C -1.364 175.266 176.600 0.049 0.000 0.899 87 E CA -0.668 55.832 56.400 0.167 0.000 0.772 87 E CB 1.922 31.699 29.700 0.129 0.000 1.155 87 E HN 0.801 nan 8.360 nan 0.000 0.408 88 I N 2.522 123.131 120.570 0.065 0.000 2.841 88 I HA 0.198 4.369 4.170 0.001 0.000 0.298 88 I C -0.964 175.199 176.117 0.078 0.000 1.304 88 I CA -1.117 60.161 61.300 -0.037 0.000 1.019 88 I CB 2.173 39.997 38.000 -0.293 0.000 1.282 88 I HN 0.611 nan 8.210 nan 0.000 0.432 89 D N 3.417 123.845 120.400 0.046 0.000 2.706 89 D HA -0.195 4.446 4.640 0.001 0.000 0.230 89 D C -0.469 175.894 176.300 0.104 0.000 1.184 89 D CA 1.403 55.445 54.000 0.071 0.000 0.628 89 D CB -0.995 39.851 40.800 0.076 0.000 1.019 89 D HN 0.660 nan 8.370 nan 0.000 0.415 90 D N -1.295 119.163 120.400 0.096 0.000 2.705 90 D HA -0.210 4.430 4.640 0.001 0.000 0.240 90 D C -0.187 176.192 176.300 0.133 0.000 1.137 90 D CA 0.737 54.795 54.000 0.097 0.000 0.677 90 D CB -1.019 39.823 40.800 0.070 0.000 1.049 90 D HN 0.459 nan 8.370 nan 0.000 0.427 91 L N -0.490 120.857 121.223 0.207 0.000 2.482 91 L HA 0.290 4.631 4.340 0.001 0.000 0.263 91 L C 0.005 177.108 176.870 0.389 0.000 0.957 91 L CA -1.027 53.973 54.840 0.265 0.000 0.836 91 L CB 2.082 44.349 42.059 0.346 0.000 1.324 91 L HN -0.318 nan 8.230 nan 0.000 0.406 92 K N 2.691 123.250 120.400 0.265 0.000 2.285 92 K HA 0.475 4.796 4.320 0.001 0.000 0.286 92 K C -1.050 175.812 176.600 0.437 0.000 1.072 92 K CA -0.030 56.476 56.287 0.364 0.000 0.913 92 K CB 0.562 33.180 32.500 0.197 0.000 1.067 92 K HN 0.181 nan 8.250 nan 0.000 0.479 93 F N 2.359 122.511 119.950 0.336 0.000 2.469 93 F HA 0.387 4.915 4.527 0.001 0.000 0.332 93 F C -0.123 175.693 175.800 0.026 0.000 1.103 93 F CA -1.192 56.920 58.000 0.188 0.000 0.979 93 F CB 1.088 40.139 39.000 0.086 0.000 1.137 93 F HN 0.306 nan 8.300 nan 0.000 0.463 94 F N 5.115 124.904 119.950 -0.267 0.000 2.445 94 F HA 0.663 5.190 4.527 0.001 0.000 0.348 94 F C -1.085 174.655 175.800 -0.100 0.000 1.125 94 F CA -0.982 56.718 58.000 -0.500 0.000 0.983 94 F CB 0.566 38.934 39.000 -1.054 0.000 1.198 94 F HN 0.249 nan 8.300 nan 0.000 0.436 95 I N 4.988 125.275 120.570 -0.471 0.000 2.441 95 I HA 0.602 4.773 4.170 0.001 0.000 0.295 95 I C -0.129 175.763 176.117 -0.375 0.000 0.994 95 I CA -0.624 60.526 61.300 -0.249 0.000 1.144 95 I CB 2.145 40.087 38.000 -0.095 0.000 1.314 95 I HN 0.573 nan 8.210 nan 0.000 0.445 96 T N 2.508 116.993 114.554 -0.115 0.000 2.830 96 T HA 0.257 4.607 4.350 0.001 0.000 0.322 96 T C -1.295 173.479 174.700 0.122 0.000 1.501 96 T CA -0.582 61.481 62.100 -0.060 0.000 1.036 96 T CB 1.061 69.938 68.868 0.015 0.000 1.379 96 T HN 0.652 nan 8.240 nan 0.000 0.493 97 H N 0.886 119.976 119.070 0.033 0.000 2.629 97 H HA 0.473 5.030 4.556 0.001 0.000 0.357 97 H C 1.610 177.054 175.328 0.194 0.000 1.121 97 H CA 1.293 57.403 56.048 0.104 0.000 1.406 97 H CB 1.031 30.821 29.762 0.046 0.000 1.456 97 H HN 0.779 nan 8.280 nan 0.000 0.579 98 G N 2.306 111.089 108.800 -0.028 0.000 2.516 98 G HA2 -0.323 3.637 3.960 0.001 0.000 0.221 98 G HA3 -0.323 3.637 3.960 0.001 0.000 0.221 98 G C 1.227 176.133 174.900 0.010 0.000 1.107 98 G CA 1.150 46.361 45.100 0.186 0.000 0.747 98 G HN 1.005 nan 8.290 nan 0.000 0.567 99 H N 0.206 119.006 119.070 -0.450 0.000 1.581 99 H HA -0.266 4.290 4.556 0.001 0.000 0.116 99 H C 0.333 175.397 175.328 -0.439 0.000 1.141 99 H CA 1.776 57.442 56.048 -0.636 0.000 1.848 99 H CB -0.253 29.235 29.762 -0.456 0.000 2.204 99 H HN 0.469 nan 8.280 nan 0.000 0.943 100 H N 0.985 120.096 119.070 0.069 0.000 2.741 100 H HA 0.015 4.572 4.556 0.001 0.000 0.282 100 H C 1.006 176.380 175.328 0.076 0.000 1.122 100 H CA 0.002 56.085 56.048 0.058 0.000 1.293 100 H CB 1.313 31.120 29.762 0.076 0.000 1.415 100 H HN 0.578 nan 8.280 nan 0.000 0.472 101 Q N 2.849 122.723 119.800 0.123 0.000 2.119 101 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 101 Q C 1.448 177.474 176.000 0.043 0.000 0.972 101 Q CA 1.687 57.519 55.803 0.048 0.000 0.847 101 Q CB 0.397 29.151 28.738 0.027 0.000 0.903 101 Q HN 0.659 nan 8.270 nan 0.000 0.433 102 S N -0.033 115.707 115.700 0.066 0.000 2.365 102 S HA -0.174 4.297 4.470 0.001 0.000 0.225 102 S C 1.982 176.591 174.600 0.015 0.000 1.039 102 S CA 1.667 59.886 58.200 0.031 0.000 1.033 102 S CB -0.871 62.349 63.200 0.032 0.000 0.887 102 S HN 0.262 nan 8.310 nan 0.000 0.447 103 V N 1.944 121.898 119.914 0.066 0.000 2.427 103 V HA -0.072 4.048 4.120 0.001 0.000 0.248 103 V C 2.362 178.468 176.094 0.019 0.000 1.051 103 V CA 1.515 63.838 62.300 0.037 0.000 1.048 103 V CB -0.901 31.011 31.823 0.149 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 L N 0.552 121.834 121.223 0.097 0.000 1.994 104 L HA -0.171 4.169 4.340 0.001 0.000 0.208 104 L C 2.453 179.283 176.870 -0.066 0.000 1.071 104 L CA 2.406 57.271 54.840 0.041 0.000 0.745 104 L CB -0.673 41.340 42.059 -0.076 0.000 0.892 104 L HN 0.349 nan 8.230 nan 0.000 0.431 105 E N -0.435 119.725 120.200 -0.067 0.000 2.058 105 E HA -0.324 4.027 4.350 0.001 0.000 0.194 105 E C 2.295 178.850 176.600 -0.074 0.000 0.997 105 E CA 2.359 58.719 56.400 -0.067 0.000 0.801 105 E CB -0.430 29.242 29.700 -0.047 0.000 0.746 105 E HN 0.590 nan 8.360 nan 0.000 0.450 106 M N -0.672 118.875 119.600 -0.089 0.000 2.229 106 M HA -0.059 4.422 4.480 0.001 0.000 0.264 106 M C 2.021 178.234 176.300 -0.145 0.000 1.063 106 M CA 1.838 57.075 55.300 -0.105 0.000 1.114 106 M CB -0.012 32.523 32.600 -0.108 0.000 1.387 106 M HN 0.153 nan 8.290 nan 0.000 0.420 107 A N 0.856 123.530 122.820 -0.243 0.000 1.969 107 A HA -0.041 4.279 4.320 0.001 0.000 0.218 107 A C 1.942 179.480 177.584 -0.076 0.000 1.169 107 A CA 1.536 53.378 52.037 -0.324 0.000 0.635 107 A CB -0.785 17.705 19.000 -0.850 0.000 0.810 107 A HN 0.645 nan 8.150 nan 0.000 0.445 108 I N -0.761 119.769 120.570 -0.066 0.000 2.188 108 I HA -0.183 3.988 4.170 0.001 0.000 0.237 108 I C 2.350 178.455 176.117 -0.019 0.000 1.073 108 I CA 1.246 62.536 61.300 -0.017 0.000 1.359 108 I CB -0.363 37.623 38.000 -0.022 0.000 1.083 108 I HN 0.164 nan 8.210 nan 0.000 0.412 109 K N 0.974 121.353 120.400 -0.035 0.000 2.160 109 K HA -0.213 4.108 4.320 0.001 0.000 0.206 109 K C 2.322 178.901 176.600 -0.034 0.000 1.047 109 K CA 1.920 58.187 56.287 -0.034 0.000 0.930 109 K CB -0.340 32.137 32.500 -0.038 0.000 0.720 109 K HN 0.446 nan 8.250 nan 0.000 0.450 110 S N -0.060 115.616 115.700 -0.040 0.000 2.359 110 S HA -0.146 4.325 4.470 0.001 0.000 0.224 110 S C 1.628 176.202 174.600 -0.045 0.000 1.035 110 S CA 1.555 59.728 58.200 -0.046 0.000 1.018 110 S CB -0.597 62.570 63.200 -0.055 0.000 0.876 110 S HN 0.503 nan 8.310 nan 0.000 0.448 111 G N 0.539 109.323 108.800 -0.027 0.000 2.132 111 G HA2 -0.179 3.782 3.960 0.001 0.000 0.228 111 G HA3 -0.179 3.782 3.960 0.001 0.000 0.228 111 G C 0.407 175.259 174.900 -0.080 0.000 1.000 111 G CA 0.384 45.462 45.100 -0.036 0.000 0.693 111 G HN 0.609 nan 8.290 nan 0.000 0.515 112 L N -1.568 119.571 121.223 -0.140 0.000 2.585 112 L HA 0.403 4.743 4.340 0.001 0.000 0.226 112 L C 0.796 177.339 176.870 -0.546 0.000 1.113 112 L CA 0.102 54.727 54.840 -0.359 0.000 0.876 112 L CB -0.023 41.719 42.059 -0.528 0.000 1.072 112 L HN 0.286 nan 8.230 nan 0.000 0.468 113 Y N -1.308 118.983 120.300 -0.015 0.000 2.605 113 Y HA 0.286 4.837 4.550 0.001 0.000 0.343 113 Y C 0.715 176.590 175.900 -0.042 0.000 1.036 113 Y CA -1.053 57.048 58.100 0.002 0.000 1.065 113 Y CB 1.234 39.719 38.460 0.042 0.000 1.288 113 Y HN -0.187 nan 8.280 nan 0.000 0.481 114 D N -0.070 120.386 120.400 0.094 0.000 2.369 114 D HA 0.106 4.747 4.640 0.001 0.000 0.231 114 D C -0.392 175.838 176.300 -0.117 0.000 0.967 114 D CA 1.106 55.091 54.000 -0.025 0.000 0.905 114 D CB 0.751 41.522 40.800 -0.049 0.000 1.044 114 D HN 0.111 nan 8.370 nan 0.000 0.487 115 V N 1.964 121.710 119.914 -0.280 0.000 2.495 115 V HA 0.361 4.481 4.120 0.001 0.000 0.298 115 V C -0.079 175.849 176.094 -0.277 0.000 1.031 115 V CA -0.718 61.318 62.300 -0.439 0.000 0.871 115 V CB 2.546 33.734 31.823 -1.057 0.000 0.988 115 V HN -0.187 nan 8.190 nan 0.000 0.432 116 V N 5.919 125.768 119.914 -0.108 0.000 2.540 116 V HA 0.578 4.699 4.120 0.001 0.000 0.302 116 V C -0.416 175.734 176.094 0.093 0.000 1.035 116 V CA -0.403 61.920 62.300 0.037 0.000 0.873 116 V CB 1.931 33.811 31.823 0.095 0.000 0.992 116 V HN 0.684 nan 8.190 nan 0.000 0.428 117 I N 5.914 126.571 120.570 0.146 0.000 2.498 117 I HA 0.647 4.818 4.170 0.001 0.000 0.290 117 I C -0.865 175.365 176.117 0.189 0.000 1.032 117 I CA -0.628 60.742 61.300 0.117 0.000 1.073 117 I CB 1.946 40.001 38.000 0.091 0.000 1.251 117 I HN 0.846 nan 8.210 nan 0.000 0.426 118 Y N 3.782 124.093 120.300 0.018 0.000 2.744 118 Y HA 0.923 5.474 4.550 0.001 0.000 0.330 118 Y C -0.138 175.753 175.900 -0.015 0.000 1.263 118 Y CA -0.581 57.527 58.100 0.013 0.000 1.065 118 Y CB 1.271 39.760 38.460 0.047 0.000 1.306 118 Y HN 0.570 nan 8.280 nan 0.000 0.459 119 G N -0.895 107.862 108.800 -0.072 0.000 3.321 119 G HA2 0.383 4.344 3.960 0.001 0.000 0.169 119 G HA3 0.383 4.344 3.960 0.001 0.000 0.169 119 G C -0.386 174.507 174.900 -0.012 0.000 1.153 119 G CA 0.651 45.640 45.100 -0.184 0.000 1.007 119 G HN 1.502 nan 8.290 nan 0.000 0.668 120 H N -1.404 117.450 119.070 -0.360 0.000 4.844 120 H HA -0.343 4.213 4.556 0.001 0.000 0.071 120 H C 2.065 177.479 175.328 0.145 0.000 0.589 120 H CA 4.147 60.005 56.048 -0.316 0.000 1.006 120 H CB -1.594 27.905 29.762 -0.438 0.000 0.443 120 H HN 0.952 nan 8.280 nan 0.000 0.779 121 T N -2.565 111.994 114.554 0.007 0.000 2.915 121 T HA -0.098 4.253 4.350 0.001 0.000 0.269 121 T C 1.128 175.905 174.700 0.129 0.000 1.071 121 T CA 1.719 63.808 62.100 -0.019 0.000 1.132 121 T CB -0.417 68.518 68.868 0.113 0.000 0.878 121 T HN 0.868 nan 8.240 nan 0.000 0.479 122 H N 0.036 119.068 119.070 -0.064 0.000 3.428 122 H HA -0.084 4.473 4.556 0.001 0.000 0.204 122 H C -0.940 174.365 175.328 -0.037 0.000 1.078 122 H CA 0.777 56.801 56.048 -0.040 0.000 1.183 122 H CB -1.225 28.518 29.762 -0.032 0.000 1.132 122 H HN 0.477 nan 8.280 nan 0.000 0.323 123 E N 1.796 122.041 120.200 0.076 0.000 2.073 123 E HA 0.187 4.537 4.350 0.001 0.000 0.269 123 E C 0.195 176.798 176.600 0.006 0.000 0.917 123 E CA -0.730 55.698 56.400 0.046 0.000 0.757 123 E CB 0.804 30.539 29.700 0.059 0.000 1.111 123 E HN 0.311 nan 8.360 nan 0.000 0.410 124 R N 0.766 121.264 120.500 -0.003 0.000 2.537 124 R HA 0.450 4.790 4.340 0.001 0.000 0.280 124 R C -0.129 176.193 176.300 0.037 0.000 1.058 124 R CA -0.490 55.605 56.100 -0.010 0.000 1.057 124 R CB 0.449 30.751 30.300 0.003 0.000 0.973 124 R HN 0.179 nan 8.270 nan 0.000 0.438 125 V N 3.205 123.147 119.914 0.045 0.000 3.159 125 V HA 0.737 4.857 4.120 0.001 0.000 0.308 125 V C -1.957 174.251 176.094 0.189 0.000 1.190 125 V CA -0.935 61.428 62.300 0.106 0.000 1.037 125 V CB 2.175 34.053 31.823 0.091 0.000 1.060 125 V HN 0.724 nan 8.190 nan 0.000 0.437 126 F N 4.602 124.557 119.950 0.008 0.000 3.361 126 F HA 0.575 5.103 4.527 0.001 0.000 0.390 126 F C -0.623 175.182 175.800 0.008 0.000 1.251 126 F CA -0.368 57.624 58.000 -0.014 0.000 1.260 126 F CB 0.978 40.029 39.000 0.085 0.000 1.847 126 F HN 0.645 nan 8.300 nan 0.000 0.673 127 E N 2.151 122.181 120.200 -0.284 0.000 2.369 127 E HA 0.515 4.866 4.350 0.001 0.000 0.270 127 E C -1.595 174.824 176.600 -0.302 0.000 0.909 127 E CA -1.245 54.986 56.400 -0.283 0.000 0.775 127 E CB 2.707 32.348 29.700 -0.098 0.000 1.270 127 E HN 0.430 nan 8.360 nan 0.000 0.445 128 E N 1.311 121.368 120.200 -0.238 0.000 2.114 128 E HA 0.313 4.663 4.350 0.001 0.000 0.266 128 E C -1.724 174.815 176.600 -0.102 0.000 0.896 128 E CA -0.878 55.417 56.400 -0.176 0.000 0.750 128 E CB 1.821 31.420 29.700 -0.170 0.000 1.121 128 E HN 0.361 nan 8.360 nan 0.000 0.413 129 V N 5.355 125.224 119.914 -0.076 0.000 2.266 129 V HA 0.334 4.454 4.120 0.001 0.000 0.266 129 V C -1.257 174.814 176.094 -0.039 0.000 1.036 129 V CA -0.349 61.922 62.300 -0.048 0.000 0.828 129 V CB 0.261 32.064 31.823 -0.034 0.000 1.081 129 V HN 0.922 nan 8.190 nan 0.000 0.449 130 D N 5.102 125.479 120.400 -0.038 0.000 3.293 130 D HA -0.141 4.500 4.640 0.001 0.000 0.252 130 D C 0.503 176.783 176.300 -0.032 0.000 1.073 130 D CA 1.133 55.114 54.000 -0.031 0.000 0.957 130 D CB -0.710 40.075 40.800 -0.026 0.000 0.987 130 D HN 0.955 nan 8.370 nan 0.000 0.422 131 D N -3.375 117.002 120.400 -0.037 0.000 2.614 131 D HA -0.223 4.417 4.640 0.001 0.000 0.182 131 D C 0.519 176.794 176.300 -0.042 0.000 1.067 131 D CA 1.363 55.342 54.000 -0.035 0.000 1.053 131 D CB -1.029 39.756 40.800 -0.025 0.000 1.117 131 D HN 0.422 nan 8.370 nan 0.000 0.438 132 V N 1.953 121.841 119.914 -0.043 0.000 2.461 132 V HA 0.198 4.319 4.120 0.001 0.000 0.275 132 V C 0.654 176.699 176.094 -0.081 0.000 1.047 132 V CA -0.664 61.609 62.300 -0.045 0.000 0.955 132 V CB 1.803 33.615 31.823 -0.018 0.000 0.988 132 V HN 0.087 nan 8.190 nan 0.000 0.471 133 L N 7.166 128.328 121.223 -0.102 0.000 2.312 133 L HA 0.365 4.706 4.340 0.001 0.000 0.287 133 L C -0.095 176.705 176.870 -0.118 0.000 1.091 133 L CA 0.342 55.094 54.840 -0.145 0.000 0.846 133 L CB 1.018 43.001 42.059 -0.126 0.000 1.219 133 L HN 0.464 nan 8.230 nan 0.000 0.439 134 V N 7.119 126.970 119.914 -0.104 0.000 2.432 134 V HA 0.432 4.552 4.120 0.001 0.000 0.275 134 V C 0.388 176.475 176.094 -0.012 0.000 1.043 134 V CA -0.383 61.910 62.300 -0.011 0.000 0.925 134 V CB 1.667 33.518 31.823 0.047 0.000 0.985 134 V HN 0.500 nan 8.190 nan 0.000 0.466 135 I N 4.853 125.417 120.570 -0.009 0.000 2.533 135 I HA 0.455 4.625 4.170 0.001 0.000 0.290 135 I C -0.478 175.502 176.117 -0.228 0.000 1.056 135 I CA -0.464 60.779 61.300 -0.094 0.000 1.057 135 I CB 2.172 40.036 38.000 -0.226 0.000 1.240 135 I HN 0.511 nan 8.210 nan 0.000 0.423 136 N N 8.003 126.530 118.700 -0.287 0.000 2.491 136 N HA 0.345 5.086 4.740 0.001 0.000 0.274 136 N C -2.196 173.189 175.510 -0.208 0.000 1.023 136 N CA -2.004 50.762 53.050 -0.472 0.000 0.902 136 N CB 2.663 40.759 38.487 -0.652 0.000 1.267 136 N HN 0.256 nan 8.380 nan 0.000 0.503 137 P HA 0.089 nan 4.420 nan 0.000 0.230 137 P C 0.646 177.907 177.300 -0.065 0.000 1.158 137 P CA 0.869 63.949 63.100 -0.034 0.000 0.769 137 P CB 0.235 31.927 31.700 -0.013 0.000 0.807 138 G N 1.244 109.972 108.800 -0.121 0.000 2.660 138 G HA2 -0.144 3.816 3.960 0.001 0.000 0.247 138 G HA3 -0.144 3.816 3.960 0.001 0.000 0.247 138 G C -1.099 173.702 174.900 -0.166 0.000 1.328 138 G CA -0.429 44.606 45.100 -0.107 0.000 0.884 138 G HN 0.438 nan 8.290 nan 0.000 0.531 139 E N -0.789 119.307 120.200 -0.174 0.000 2.115 139 E HA 0.500 4.850 4.350 0.001 0.000 0.282 139 E C 1.233 177.708 176.600 -0.208 0.000 0.987 139 E CA -0.298 55.946 56.400 -0.261 0.000 0.797 139 E CB 1.361 30.876 29.700 -0.308 0.000 1.086 139 E HN 0.909 nan 8.360 nan 0.000 0.397 140 C N 3.333 122.503 119.300 -0.217 0.000 2.413 140 C HA -0.203 4.257 4.460 0.001 0.000 0.277 140 C C 2.648 177.455 174.990 -0.305 0.000 1.265 140 C CA 1.135 60.020 59.018 -0.222 0.000 1.752 140 C CB -1.178 26.451 27.740 -0.184 0.000 1.998 140 C HN 1.027 nan 8.230 nan 0.000 0.489 141 C N 0.447 119.571 119.300 -0.293 0.000 2.432 141 C HA 0.306 4.766 4.460 0.001 0.000 0.280 141 C C 2.319 176.966 174.990 -0.573 0.000 1.353 141 C CA 0.752 59.463 59.018 -0.512 0.000 1.766 141 C CB -1.899 25.599 27.740 -0.402 0.000 1.924 141 C HN 1.235 nan 8.230 nan 0.000 0.509 142 G N -0.690 107.938 108.800 -0.287 0.000 2.155 142 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 142 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 142 G C 0.302 175.209 174.900 0.012 0.000 0.983 142 G CA 0.787 45.802 45.100 -0.142 0.000 0.676 142 G HN 0.575 nan 8.290 nan 0.000 0.528 143 Y N -0.000 120.360 120.300 0.100 0.000 2.163 143 Y HA 0.108 4.658 4.550 0.001 0.000 0.288 143 Y C 2.919 178.848 175.900 0.049 0.000 1.136 143 Y CA 1.660 59.813 58.100 0.088 0.000 1.147 143 Y CB -0.527 37.985 38.460 0.086 0.000 0.987 143 Y HN 0.376 nan 8.280 nan 0.000 0.509 144 L N -1.169 120.196 121.223 0.237 0.000 2.202 144 L HA -0.053 4.287 4.340 0.001 0.000 0.205 144 L C 2.243 179.153 176.870 0.067 0.000 1.083 144 L CA 1.735 56.621 54.840 0.077 0.000 0.790 144 L CB -0.868 41.153 42.059 -0.064 0.000 0.942 144 L HN 0.256 nan 8.230 nan 0.000 0.452 145 T N -3.960 110.647 114.554 0.089 0.000 3.044 145 T HA 0.205 4.556 4.350 0.001 0.000 0.250 145 T C 1.538 176.265 174.700 0.045 0.000 1.081 145 T CA 0.612 62.744 62.100 0.053 0.000 1.040 145 T CB 0.665 69.562 68.868 0.048 0.000 0.962 145 T HN 0.443 nan 8.240 nan 0.000 0.506 146 G N 1.217 110.053 108.800 0.060 0.000 2.184 146 G HA2 -0.210 3.751 3.960 0.001 0.000 0.264 146 G HA3 -0.210 3.751 3.960 0.001 0.000 0.264 146 G C -0.084 174.822 174.900 0.010 0.000 0.975 146 G CA 0.252 45.379 45.100 0.045 0.000 0.642 146 G HN 0.596 nan 8.290 nan 0.000 0.536 147 I N 3.329 123.898 120.570 -0.002 0.000 2.347 147 I HA 0.369 4.539 4.170 0.001 0.000 0.283 147 I C -1.884 174.198 176.117 -0.059 0.000 1.058 147 I CA -3.122 58.162 61.300 -0.027 0.000 1.202 147 I CB 1.596 39.585 38.000 -0.018 0.000 1.386 147 I HN -0.090 nan 8.210 nan 0.000 0.475 148 P HA 0.268 nan 4.420 nan 0.000 0.282 148 P C -0.498 176.719 177.300 -0.138 0.000 1.274 148 P CA -0.116 62.896 63.100 -0.147 0.000 0.770 148 P CB 0.957 32.532 31.700 -0.210 0.000 0.867 149 T N 1.519 115.991 114.554 -0.137 0.000 2.865 149 T HA 0.848 5.198 4.350 0.001 0.000 0.294 149 T C 0.048 174.671 174.700 -0.130 0.000 1.119 149 T CA -0.751 61.274 62.100 -0.126 0.000 1.007 149 T CB 1.473 70.287 68.868 -0.089 0.000 1.225 149 T HN 0.472 nan 8.240 nan 0.000 0.515 150 I N -2.946 117.556 120.570 -0.114 0.000 3.434 150 I HA 0.951 5.122 4.170 0.001 0.000 0.317 150 I C -0.592 175.515 176.117 -0.018 0.000 1.230 150 I CA -1.495 59.766 61.300 -0.065 0.000 0.918 150 I CB 1.595 39.508 38.000 -0.146 0.000 1.337 150 I HN 1.125 nan 8.210 nan 0.000 0.482 151 G N 1.121 109.988 108.800 0.111 0.000 2.673 151 G HA2 0.673 4.634 3.960 0.001 0.000 0.292 151 G HA3 0.673 4.634 3.960 0.001 0.000 0.292 151 G C -1.903 173.129 174.900 0.220 0.000 1.450 151 G CA -0.676 44.473 45.100 0.082 0.000 0.837 151 G HN 0.626 nan 8.290 nan 0.000 0.505 152 I N 0.918 121.491 120.570 0.005 0.000 2.418 152 I HA 0.380 4.551 4.170 0.001 0.000 0.287 152 I C -0.842 175.358 176.117 0.139 0.000 1.008 152 I CA -0.821 60.550 61.300 0.117 0.000 1.104 152 I CB 2.049 40.106 38.000 0.094 0.000 1.264 152 I HN 0.361 nan 8.210 nan 0.000 0.438 153 L N 6.462 127.855 121.223 0.283 0.000 2.295 153 L HA 0.439 4.779 4.340 0.001 0.000 0.285 153 L C -0.215 176.771 176.870 0.195 0.000 1.035 153 L CA 0.017 55.055 54.840 0.330 0.000 0.806 153 L CB 1.203 43.464 42.059 0.338 0.000 1.214 153 L HN 0.474 nan 8.230 nan 0.000 0.426 154 D N 2.841 123.345 120.400 0.175 0.000 2.365 154 D HA 0.061 4.702 4.640 0.001 0.000 0.237 154 D C 0.689 177.075 176.300 0.144 0.000 1.190 154 D CA 0.104 54.179 54.000 0.126 0.000 0.867 154 D CB 1.247 42.108 40.800 0.102 0.000 1.050 154 D HN 0.768 nan 8.370 nan 0.000 0.491 155 T N 1.512 116.147 114.554 0.136 0.000 3.072 155 T HA -0.078 4.273 4.350 0.001 0.000 0.266 155 T C 1.143 175.912 174.700 0.115 0.000 1.127 155 T CA 0.667 62.858 62.100 0.152 0.000 1.107 155 T CB 0.208 69.162 68.868 0.142 0.000 0.910 155 T HN 0.320 nan 8.240 nan 0.000 0.513 156 E N 2.175 122.429 120.200 0.091 0.000 2.035 156 E HA 0.172 4.523 4.350 0.001 0.000 0.191 156 E C 1.918 178.560 176.600 0.070 0.000 0.966 156 E CA 0.599 57.042 56.400 0.071 0.000 0.823 156 E CB -0.160 29.574 29.700 0.057 0.000 0.791 156 E HN 0.337 nan 8.360 nan 0.000 0.459 157 K N 0.624 121.067 120.400 0.072 0.000 2.487 157 K HA 0.029 4.349 4.320 0.001 0.000 0.192 157 K C -0.183 176.469 176.600 0.088 0.000 1.027 157 K CA 0.191 56.520 56.287 0.070 0.000 1.054 157 K CB 0.062 32.600 32.500 0.063 0.000 0.824 157 K HN 0.007 nan 8.250 nan 0.000 0.510 158 K N 1.298 121.761 120.400 0.105 0.000 3.096 158 K HA -0.194 4.126 4.320 0.001 0.000 0.266 158 K C -1.624 175.077 176.600 0.169 0.000 1.043 158 K CA 0.936 57.297 56.287 0.124 0.000 0.758 158 K CB -1.275 31.278 32.500 0.088 0.000 1.260 158 K HN 0.359 nan 8.250 nan 0.000 0.481 159 E N 0.071 120.377 120.200 0.176 0.000 2.212 159 E HA 0.441 4.791 4.350 0.001 0.000 0.268 159 E C -1.028 175.712 176.600 0.233 0.000 0.902 159 E CA -1.049 55.475 56.400 0.206 0.000 0.779 159 E CB 1.369 31.145 29.700 0.126 0.000 1.172 159 E HN 0.265 nan 8.360 nan 0.000 0.409 160 Y N 1.623 121.947 120.300 0.040 0.000 2.609 160 Y HA 0.622 5.172 4.550 0.001 0.000 0.342 160 Y C -1.729 173.957 175.900 -0.356 0.000 1.058 160 Y CA -0.878 57.114 58.100 -0.179 0.000 1.055 160 Y CB 1.555 39.845 38.460 -0.285 0.000 1.292 160 Y HN 0.559 nan 8.280 nan 0.000 0.476 161 R N 1.102 120.778 120.500 -1.374 0.000 2.633 161 R HA 0.326 4.666 4.340 0.001 0.000 0.255 161 R C -1.979 173.715 176.300 -1.011 0.000 1.106 161 R CA -0.909 54.585 56.100 -1.011 0.000 0.959 161 R CB 0.496 30.529 30.300 -0.445 0.000 1.259 161 R HN 0.642 nan 8.270 nan 0.000 0.453 162 E N 2.267 122.074 120.200 -0.654 0.000 2.392 162 E HA 0.405 4.755 4.350 0.001 0.000 0.259 162 E C -0.228 176.217 176.600 -0.257 0.000 1.108 162 E CA -0.281 55.901 56.400 -0.363 0.000 0.916 162 E CB 0.959 30.549 29.700 -0.183 0.000 0.989 162 E HN 0.446 nan 8.360 nan 0.000 0.432 163 I N 1.880 122.335 120.570 -0.193 0.000 2.534 163 I HA 0.161 4.332 4.170 0.001 0.000 0.286 163 I C -0.805 175.223 176.117 -0.148 0.000 1.094 163 I CA -0.761 60.437 61.300 -0.169 0.000 1.055 163 I CB 1.752 39.640 38.000 -0.187 0.000 1.225 163 I HN 0.204 nan 8.210 nan 0.000 0.435 164 V N 6.597 126.437 119.914 -0.125 0.000 2.686 164 V HA 0.417 4.538 4.120 0.001 0.000 0.295 164 V C 0.421 176.442 176.094 -0.121 0.000 1.057 164 V CA -0.308 61.925 62.300 -0.112 0.000 1.012 164 V CB 1.632 33.404 31.823 -0.086 0.000 1.006 164 V HN 0.478 nan 8.190 nan 0.000 0.477 165 L N 0.000 121.147 121.223 -0.126 0.000 2.949 165 L HA 0.000 4.341 4.340 0.001 0.000 0.249 165 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 165 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502