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 1p5c_1_D DATA FIRST_RESID 13 DATA SEQUENCE LRLKIYKDTE GYYTIGIGHL LTKSPSLNAA KSELDKAIGR NTNGVITKDE DATA SEQUENCE AEKLFNQDVD AAVRGILRNA KLKPVYDSLD AVRRAALINM VFQMGETGVA DATA SEQUENCE GFTNSLRMLQ QKRWDEAAVN LAKSRWYNQT PNRAKRVITT FRTGTWDAYK DATA SEQUENCE NSGGAMNIFE MLRIDE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.812 176.870 -0.096 0.000 1.165 13 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 13 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 14 R N 3.822 124.248 120.500 -0.123 0.000 2.421 14 R HA 0.254 4.594 4.340 -0.000 0.000 0.305 14 R C 0.518 176.824 176.300 0.011 0.000 1.039 14 R CA -0.032 56.006 56.100 -0.104 0.000 1.003 14 R CB 0.744 30.883 30.300 -0.269 0.000 0.959 14 R HN 0.630 nan 8.270 nan 0.000 0.427 15 L N 1.561 122.794 121.223 0.016 0.000 2.693 15 L HA 0.180 4.520 4.340 -0.000 0.000 0.235 15 L C 0.529 177.436 176.870 0.062 0.000 1.127 15 L CA 0.029 54.891 54.840 0.036 0.000 0.914 15 L CB 0.010 42.077 42.059 0.012 0.000 1.193 15 L HN 0.274 nan 8.230 nan 0.000 0.502 16 K N 1.003 121.454 120.400 0.086 0.000 2.267 16 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 16 K C -0.510 176.206 176.600 0.192 0.000 0.954 16 K CA -0.559 55.791 56.287 0.105 0.000 0.824 16 K CB 1.328 33.875 32.500 0.079 0.000 1.167 16 K HN -0.106 nan 8.250 nan 0.000 0.431 17 I N 5.320 125.992 120.570 0.171 0.000 2.668 17 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 17 I C -0.190 176.111 176.117 0.308 0.000 1.168 17 I CA 0.200 61.628 61.300 0.213 0.000 1.424 17 I CB -0.172 37.898 38.000 0.116 0.000 1.377 17 I HN 0.621 nan 8.210 nan 0.000 0.560 18 Y N 5.456 125.852 120.300 0.159 0.000 2.693 18 Y HA 0.692 5.242 4.550 -0.000 0.000 0.331 18 Y C -1.087 174.897 175.900 0.139 0.000 1.092 18 Y CA -1.756 56.426 58.100 0.137 0.000 1.131 18 Y CB 0.859 39.369 38.460 0.083 0.000 1.318 18 Y HN 0.260 nan 8.280 nan 0.000 0.510 19 K N 1.871 122.296 120.400 0.042 0.000 2.244 19 K HA 0.256 4.576 4.320 -0.000 0.000 0.260 19 K C -1.183 175.382 176.600 -0.058 0.000 0.951 19 K CA -0.914 55.285 56.287 -0.146 0.000 0.826 19 K CB 1.413 33.808 32.500 -0.174 0.000 1.108 19 K HN 0.820 nan 8.250 nan 0.000 0.433 20 D N 0.576 120.896 120.400 -0.133 0.000 2.414 20 D HA -0.074 4.566 4.640 -0.000 0.000 0.259 20 D C 1.110 177.411 176.300 0.002 0.000 1.269 20 D CA -0.297 53.710 54.000 0.012 0.000 1.028 20 D CB 0.208 41.023 40.800 0.026 0.000 1.093 20 D HN 0.418 nan 8.370 nan 0.000 0.545 21 T N -1.530 113.049 114.554 0.041 0.000 2.822 21 T HA -0.227 4.123 4.350 -0.000 0.000 0.270 21 T C 1.116 175.772 174.700 -0.072 0.000 1.064 21 T CA 1.733 63.835 62.100 0.003 0.000 1.131 21 T CB -0.367 68.520 68.868 0.032 0.000 0.858 21 T HN 0.476 nan 8.240 nan 0.000 0.483 22 E N -0.581 119.543 120.200 -0.127 0.000 2.465 22 E HA 0.301 4.651 4.350 -0.000 0.000 0.191 22 E C 1.214 177.480 176.600 -0.557 0.000 1.053 22 E CA 0.205 56.422 56.400 -0.305 0.000 0.869 22 E CB 0.063 29.581 29.700 -0.304 0.000 0.977 22 E HN 0.583 nan 8.360 nan 0.000 0.483 23 G N 1.195 109.767 108.800 -0.379 0.000 2.147 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 23 G C -0.486 174.147 174.900 -0.444 0.000 1.005 23 G CA -0.095 44.771 45.100 -0.390 0.000 0.713 23 G HN 0.173 nan 8.290 nan 0.000 0.515 24 Y N -0.464 119.708 120.300 -0.213 0.000 2.342 24 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 24 Y C 0.761 176.495 175.900 -0.277 0.000 1.067 24 Y CA -2.044 55.919 58.100 -0.228 0.000 1.128 24 Y CB 0.608 38.994 38.460 -0.124 0.000 1.200 24 Y HN 0.184 nan 8.280 nan 0.000 0.464 25 Y N 1.724 122.065 120.300 0.069 0.000 2.717 25 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 25 Y C 0.764 176.590 175.900 -0.123 0.000 1.217 25 Y CA 0.476 58.550 58.100 -0.042 0.000 1.506 25 Y CB 0.213 38.670 38.460 -0.005 0.000 1.268 25 Y HN 0.548 nan 8.280 nan 0.000 0.561 26 T N 3.505 117.985 114.554 -0.122 0.000 2.787 26 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 26 T C -1.593 173.006 174.700 -0.168 0.000 1.221 26 T CA -0.634 61.312 62.100 -0.256 0.000 1.006 26 T CB 2.089 70.601 68.868 -0.594 0.000 1.328 26 T HN 0.349 nan 8.240 nan 0.000 0.509 27 I N -0.346 120.283 120.570 0.099 0.000 3.093 27 I HA 0.656 4.826 4.170 -0.000 0.000 0.308 27 I C 0.458 176.814 176.117 0.399 0.000 1.303 27 I CA 0.912 62.411 61.300 0.332 0.000 0.975 27 I CB 1.364 39.492 38.000 0.214 0.000 1.286 27 I HN 1.053 nan 8.210 nan 0.000 0.459 28 G N 4.839 113.823 108.800 0.306 0.000 2.566 28 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 28 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 28 G C 0.085 175.087 174.900 0.170 0.000 1.225 28 G CA 0.243 45.446 45.100 0.171 0.000 0.966 28 G HN 0.895 nan 8.290 nan 0.000 0.560 29 I N 2.985 123.596 120.570 0.068 0.000 2.227 29 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 29 I C 1.578 177.892 176.117 0.328 0.000 1.173 29 I CA 1.040 62.343 61.300 0.005 0.000 1.356 29 I CB -0.323 37.332 38.000 -0.574 0.000 1.485 29 I HN 1.645 nan 8.210 nan 0.000 0.604 30 G N 3.659 112.708 108.800 0.415 0.000 2.305 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.287 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.287 30 G C 0.153 175.244 174.900 0.318 0.000 1.036 30 G CA 0.082 45.435 45.100 0.422 0.000 0.887 30 G HN 0.794 nan 8.290 nan 0.000 0.505 31 H N -0.366 118.834 119.070 0.217 0.000 2.911 31 H HA 0.511 5.067 4.556 -0.000 0.000 0.273 31 H C 0.766 176.119 175.328 0.042 0.000 1.157 31 H CA -0.931 55.194 56.048 0.128 0.000 1.402 31 H CB 0.370 30.219 29.762 0.146 0.000 1.463 31 H HN 0.363 nan 8.280 nan 0.000 0.475 32 L N 5.396 126.406 121.223 -0.354 0.000 2.540 32 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 32 L C -0.136 176.577 176.870 -0.262 0.000 1.212 32 L CA 0.663 55.345 54.840 -0.264 0.000 0.893 32 L CB 0.187 42.090 42.059 -0.259 0.000 1.138 32 L HN 0.875 nan 8.230 nan 0.000 0.491 33 L N 2.742 123.918 121.223 -0.079 0.000 2.349 33 L HA 0.269 4.609 4.340 -0.000 0.000 0.200 33 L C 0.714 177.570 176.870 -0.022 0.000 1.064 33 L CA 0.766 55.607 54.840 0.002 0.000 0.821 33 L CB 0.150 42.254 42.059 0.075 0.000 1.027 33 L HN 0.808 nan 8.230 nan 0.000 0.476 34 T N -1.711 112.830 114.554 -0.021 0.000 2.827 34 T HA 0.196 4.546 4.350 -0.000 0.000 0.328 34 T C -0.532 174.109 174.700 -0.097 0.000 1.598 34 T CA -0.596 61.476 62.100 -0.048 0.000 1.043 34 T CB 1.597 70.480 68.868 0.024 0.000 1.447 34 T HN 0.001 nan 8.240 nan 0.000 0.491 35 K N 1.001 121.277 120.400 -0.207 0.000 2.393 35 K HA 0.283 4.603 4.320 -0.000 0.000 0.193 35 K C 0.478 177.126 176.600 0.081 0.000 1.026 35 K CA -0.082 56.016 56.287 -0.316 0.000 1.064 35 K CB 0.358 32.544 32.500 -0.523 0.000 0.833 35 K HN 0.389 nan 8.250 nan 0.000 0.521 36 S N 3.225 118.970 115.700 0.075 0.000 2.533 36 S HA 0.059 4.528 4.470 -0.000 0.000 0.282 36 S C -2.014 172.709 174.600 0.204 0.000 1.304 36 S CA -0.854 57.415 58.200 0.116 0.000 1.063 36 S CB 0.576 63.822 63.200 0.077 0.000 0.881 36 S HN 0.149 nan 8.310 nan 0.000 0.493 37 P HA 0.125 nan 4.420 nan 0.000 0.225 37 P C -0.758 176.685 177.300 0.239 0.000 1.768 37 P CA 0.042 63.261 63.100 0.197 0.000 0.943 37 P CB -0.283 31.480 31.700 0.106 0.000 1.936 38 S N 1.247 117.119 115.700 0.287 0.000 2.668 38 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 38 S C 0.518 175.064 174.600 -0.089 0.000 1.170 38 S CA -0.654 57.617 58.200 0.118 0.000 0.994 38 S CB 1.049 64.282 63.200 0.054 0.000 1.051 38 S HN 0.001 nan 8.310 nan 0.000 0.484 39 L N 5.283 126.347 121.223 -0.266 0.000 2.191 39 L HA 0.096 4.436 4.340 -0.000 0.000 0.212 39 L C 1.767 178.455 176.870 -0.303 0.000 1.103 39 L CA 1.907 56.398 54.840 -0.580 0.000 0.769 39 L CB -0.694 41.136 42.059 -0.381 0.000 0.908 39 L HN 0.721 nan 8.230 nan 0.000 0.438 40 N N 0.147 118.756 118.700 -0.152 0.000 2.142 40 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 40 N C 1.870 177.334 175.510 -0.078 0.000 1.023 40 N CA 1.470 54.465 53.050 -0.092 0.000 0.852 40 N CB -0.453 38.005 38.487 -0.050 0.000 0.998 40 N HN 0.471 nan 8.380 nan 0.000 0.424 41 A N 1.224 124.006 122.820 -0.063 0.000 1.940 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 41 A C 2.395 179.952 177.584 -0.045 0.000 1.176 41 A CA 2.002 54.020 52.037 -0.032 0.000 0.631 41 A CB -0.779 18.223 19.000 0.003 0.000 0.814 41 A HN 0.332 nan 8.150 nan 0.000 0.446 42 A N -0.131 122.624 122.820 -0.107 0.000 1.858 42 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 42 A C 2.122 179.660 177.584 -0.077 0.000 1.190 42 A CA 1.730 53.702 52.037 -0.108 0.000 0.617 42 A CB -0.450 18.366 19.000 -0.308 0.000 0.827 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 K N -0.317 120.020 120.400 -0.105 0.000 2.097 43 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 43 K C 2.428 179.010 176.600 -0.030 0.000 1.049 43 K CA 1.318 57.569 56.287 -0.060 0.000 0.933 43 K CB -0.266 32.194 32.500 -0.066 0.000 0.717 43 K HN 0.455 nan 8.250 nan 0.000 0.442 44 S N 1.182 116.863 115.700 -0.032 0.000 2.356 44 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 44 S C 1.860 176.458 174.600 -0.003 0.000 1.032 44 S CA 1.258 59.448 58.200 -0.016 0.000 1.005 44 S CB -0.056 63.134 63.200 -0.017 0.000 0.867 44 S HN 0.202 nan 8.310 nan 0.000 0.449 45 E N 0.652 120.853 120.200 0.001 0.000 2.106 45 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 45 E C 2.047 178.670 176.600 0.038 0.000 0.984 45 E CA 0.664 57.077 56.400 0.021 0.000 0.806 45 E CB -0.519 29.196 29.700 0.024 0.000 0.750 45 E HN 0.439 nan 8.360 nan 0.000 0.458 46 L N 1.928 123.171 121.223 0.033 0.000 2.027 46 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 46 L C 1.504 178.385 176.870 0.019 0.000 1.074 46 L CA 1.869 56.733 54.840 0.039 0.000 0.745 46 L CB -0.658 41.421 42.059 0.034 0.000 0.898 46 L HN -0.093 nan 8.230 nan 0.000 0.433 47 D N -0.201 120.204 120.400 0.009 0.000 2.158 47 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 47 D C 2.107 178.411 176.300 0.006 0.000 0.995 47 D CA 1.451 55.454 54.000 0.004 0.000 0.846 47 D CB -0.115 40.684 40.800 -0.001 0.000 0.941 47 D HN 0.424 nan 8.370 nan 0.000 0.456 48 K N 0.681 121.087 120.400 0.011 0.000 2.026 48 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 48 K C 2.050 178.659 176.600 0.015 0.000 1.048 48 K CA 1.305 57.600 56.287 0.013 0.000 0.929 48 K CB -0.071 32.439 32.500 0.017 0.000 0.713 48 K HN 0.030 nan 8.250 nan 0.000 0.439 49 A N 1.299 124.133 122.820 0.022 0.000 1.933 49 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 49 A C 1.951 179.528 177.584 -0.012 0.000 1.175 49 A CA 1.340 53.384 52.037 0.012 0.000 0.628 49 A CB -0.331 18.677 19.000 0.014 0.000 0.814 49 A HN 0.336 nan 8.150 nan 0.000 0.444 50 I N -1.909 118.656 120.570 -0.009 0.000 3.035 50 I HA 0.135 4.305 4.170 -0.000 0.000 0.271 50 I C 1.834 177.948 176.117 -0.004 0.000 1.190 50 I CA 1.332 62.625 61.300 -0.011 0.000 1.472 50 I CB -1.427 36.568 38.000 -0.008 0.000 1.116 50 I HN 0.529 nan 8.210 nan 0.000 0.443 51 G N 2.564 111.363 108.800 -0.001 0.000 2.131 51 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 51 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 51 G C 0.378 175.278 174.900 -0.000 0.000 0.990 51 G CA 0.371 45.471 45.100 0.000 0.000 0.671 51 G HN 0.596 nan 8.290 nan 0.000 0.521 52 R N -1.612 118.888 120.500 -0.000 0.000 2.766 52 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 52 R C -0.941 175.359 176.300 -0.001 0.000 1.035 52 R CA -0.835 55.264 56.100 -0.000 0.000 0.911 52 R CB 0.254 30.553 30.300 -0.001 0.000 1.243 52 R HN 0.057 nan 8.270 nan 0.000 0.460 53 N N 0.805 119.504 118.700 -0.001 0.000 2.663 53 N HA 0.018 4.758 4.740 -0.000 0.000 0.250 53 N C 0.505 176.015 175.510 -0.001 0.000 1.129 53 N CA 0.040 53.089 53.050 -0.002 0.000 0.995 53 N CB 1.259 39.744 38.487 -0.003 0.000 1.324 53 N HN 0.686 nan 8.380 nan 0.000 0.512 54 T N -0.526 114.028 114.554 -0.000 0.000 2.951 54 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 54 T C 1.215 175.915 174.700 0.001 0.000 1.073 54 T CA 0.593 62.694 62.100 0.002 0.000 1.134 54 T CB -0.100 68.771 68.868 0.006 0.000 0.884 54 T HN 0.533 nan 8.240 nan 0.000 0.479 55 N N 0.946 119.643 118.700 -0.004 0.000 2.741 55 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 55 N C 0.917 176.423 175.510 -0.006 0.000 1.112 55 N CA 1.617 54.663 53.050 -0.007 0.000 0.750 55 N CB -1.633 36.852 38.487 -0.004 0.000 1.119 55 N HN 1.326 nan 8.380 nan 0.000 0.561 56 G N -2.841 105.957 108.800 -0.002 0.000 2.141 56 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.242 56 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.242 56 G C -0.226 174.690 174.900 0.027 0.000 0.982 56 G CA 0.288 45.392 45.100 0.006 0.000 0.662 56 G HN 1.058 nan 8.290 nan 0.000 0.527 57 V N 1.573 121.501 119.914 0.023 0.000 2.638 57 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 57 V C 0.339 176.446 176.094 0.022 0.000 1.052 57 V CA -0.442 61.874 62.300 0.027 0.000 0.885 57 V CB 1.973 33.807 31.823 0.019 0.000 0.999 57 V HN 0.862 nan 8.190 nan 0.000 0.424 58 I N 0.799 121.384 120.570 0.025 0.000 3.074 58 I HA 0.864 5.034 4.170 -0.000 0.000 0.310 58 I C 0.161 176.285 176.117 0.012 0.000 1.153 58 I CA -0.591 60.719 61.300 0.017 0.000 0.993 58 I CB 2.666 40.678 38.000 0.020 0.000 1.237 58 I HN 0.673 nan 8.210 nan 0.000 0.443 59 T N -0.289 114.269 114.554 0.006 0.000 2.816 59 T HA 0.271 4.621 4.350 -0.000 0.000 0.282 59 T C 0.829 175.529 174.700 -0.000 0.000 0.993 59 T CA -0.317 61.784 62.100 0.001 0.000 0.994 59 T CB 1.682 70.549 68.868 -0.002 0.000 1.025 59 T HN 0.932 nan 8.240 nan 0.000 0.529 60 K N 0.221 120.617 120.400 -0.006 0.000 2.032 60 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 60 K C 1.866 178.463 176.600 -0.004 0.000 1.048 60 K CA 2.063 58.343 56.287 -0.011 0.000 0.927 60 K CB -0.536 31.953 32.500 -0.018 0.000 0.712 60 K HN 0.811 nan 8.250 nan 0.000 0.441 61 D N 0.394 120.791 120.400 -0.005 0.000 2.133 61 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 61 D C 1.413 177.717 176.300 0.007 0.000 0.997 61 D CA 1.776 55.775 54.000 -0.002 0.000 0.840 61 D CB 0.124 40.921 40.800 -0.005 0.000 0.947 61 D HN 0.394 nan 8.370 nan 0.000 0.452 62 E N -0.346 119.857 120.200 0.005 0.000 2.158 62 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 62 E C 2.115 178.723 176.600 0.013 0.000 0.982 62 E CA 0.677 57.080 56.400 0.006 0.000 0.823 62 E CB -0.072 29.628 29.700 0.000 0.000 0.766 62 E HN 0.367 nan 8.360 nan 0.000 0.468 63 A N 1.743 124.574 122.820 0.019 0.000 1.929 63 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 63 A C 1.870 179.498 177.584 0.073 0.000 1.176 63 A CA 1.073 53.128 52.037 0.031 0.000 0.628 63 A CB -0.220 18.787 19.000 0.011 0.000 0.816 63 A HN 0.129 nan 8.150 nan 0.000 0.444 64 E N -0.404 119.842 120.200 0.076 0.000 2.285 64 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 64 E C 1.901 178.607 176.600 0.177 0.000 0.997 64 E CA 0.810 57.304 56.400 0.157 0.000 0.845 64 E CB -0.049 29.698 29.700 0.079 0.000 0.782 64 E HN 0.650 nan 8.360 nan 0.000 0.491 65 K N 1.447 121.905 120.400 0.096 0.000 2.001 65 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 65 K C 2.179 178.835 176.600 0.094 0.000 1.048 65 K CA 0.752 57.081 56.287 0.070 0.000 0.932 65 K CB -0.033 32.484 32.500 0.028 0.000 0.715 65 K HN 0.053 nan 8.250 nan 0.000 0.437 66 L N 0.535 121.798 121.223 0.067 0.000 2.013 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 66 L C 2.525 179.535 176.870 0.235 0.000 1.073 66 L CA 1.241 56.098 54.840 0.030 0.000 0.753 66 L CB -0.599 41.362 42.059 -0.162 0.000 0.890 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.593 121.615 119.950 0.121 0.000 2.043 67 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 67 F C 2.548 178.486 175.800 0.231 0.000 1.121 67 F CA 1.749 59.878 58.000 0.214 0.000 1.199 67 F CB -0.729 38.373 39.000 0.169 0.000 0.968 67 F HN 0.149 nan 8.300 nan 0.000 0.478 68 N N 0.425 119.223 118.700 0.163 0.000 2.137 68 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 68 N C 1.821 177.375 175.510 0.073 0.000 1.017 68 N CA 1.793 54.877 53.050 0.056 0.000 0.859 68 N CB -0.564 37.958 38.487 0.058 0.000 1.002 68 N HN 0.566 nan 8.380 nan 0.000 0.428 69 Q N 0.396 120.258 119.800 0.104 0.000 2.079 69 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 69 Q C 1.190 177.263 176.000 0.123 0.000 0.974 69 Q CA 1.078 56.938 55.803 0.094 0.000 0.840 69 Q CB 0.013 28.800 28.738 0.083 0.000 0.898 69 Q HN 0.334 nan 8.270 nan 0.000 0.430 70 D N -0.060 120.463 120.400 0.204 0.000 2.117 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 70 D C 1.991 178.439 176.300 0.246 0.000 0.982 70 D CA 0.941 55.087 54.000 0.242 0.000 0.828 70 D CB -0.084 40.975 40.800 0.433 0.000 0.967 70 D HN 0.063 nan 8.370 nan 0.000 0.464 71 V N 1.098 121.124 119.914 0.186 0.000 2.427 71 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 71 V C 1.585 177.707 176.094 0.046 0.000 1.051 71 V CA 1.645 63.991 62.300 0.077 0.000 1.048 71 V CB -0.535 31.163 31.823 -0.208 0.000 0.666 71 V HN 0.016 nan 8.190 nan 0.000 0.456 72 D N 0.344 120.769 120.400 0.042 0.000 2.264 72 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 72 D C 2.066 178.380 176.300 0.024 0.000 0.966 72 D CA 1.222 55.241 54.000 0.030 0.000 0.864 72 D CB -0.115 40.706 40.800 0.036 0.000 0.933 72 D HN 0.465 nan 8.370 nan 0.000 0.499 73 A N 0.501 123.345 122.820 0.040 0.000 1.903 73 A HA 0.216 4.535 4.320 -0.000 0.000 0.213 73 A C 2.216 179.805 177.584 0.008 0.000 1.185 73 A CA 1.268 53.316 52.037 0.019 0.000 0.628 73 A CB -0.694 18.318 19.000 0.020 0.000 0.830 73 A HN 0.207 nan 8.150 nan 0.000 0.446 74 A N 0.292 123.136 122.820 0.040 0.000 1.858 74 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 74 A C 2.331 179.915 177.584 0.000 0.000 1.190 74 A CA 2.506 54.570 52.037 0.044 0.000 0.617 74 A CB -1.428 17.660 19.000 0.147 0.000 0.827 74 A HN 1.111 nan 8.150 nan 0.000 0.443 75 V N -1.360 118.550 119.914 -0.007 0.000 2.392 75 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 75 V C 2.392 178.400 176.094 -0.144 0.000 1.059 75 V CA 2.430 64.684 62.300 -0.078 0.000 1.051 75 V CB -1.076 30.728 31.823 -0.031 0.000 0.658 75 V HN 0.596 nan 8.190 nan 0.000 0.455 76 R N 1.386 121.838 120.500 -0.079 0.000 2.092 76 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 76 R C 2.340 178.590 176.300 -0.083 0.000 1.119 76 R CA 1.578 57.631 56.100 -0.077 0.000 0.970 76 R CB -0.867 29.410 30.300 -0.038 0.000 0.864 76 R HN 0.584 nan 8.270 nan 0.000 0.440 77 G N 0.702 109.464 108.800 -0.065 0.000 2.471 77 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 77 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 77 G C 1.387 176.242 174.900 -0.075 0.000 1.125 77 G CA 0.504 45.570 45.100 -0.055 0.000 0.775 77 G HN 0.262 nan 8.290 nan 0.000 0.548 78 I N 0.083 120.579 120.570 -0.123 0.000 2.277 78 I HA -0.017 4.153 4.170 -0.000 0.000 0.243 78 I C 2.553 178.547 176.117 -0.205 0.000 1.094 78 I CA 0.528 61.727 61.300 -0.168 0.000 1.393 78 I CB -0.156 37.675 38.000 -0.282 0.000 1.078 78 I HN 0.096 nan 8.210 nan 0.000 0.417 79 L N 0.362 121.427 121.223 -0.263 0.000 2.191 79 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 79 L C 2.370 179.182 176.870 -0.097 0.000 1.103 79 L CA 1.263 55.984 54.840 -0.198 0.000 0.769 79 L CB -0.490 41.459 42.059 -0.183 0.000 0.908 79 L HN 0.226 nan 8.230 nan 0.000 0.438 80 R N -0.693 119.758 120.500 -0.080 0.000 2.300 80 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 80 R C 0.741 177.019 176.300 -0.037 0.000 0.920 80 R CA -0.133 55.938 56.100 -0.048 0.000 1.046 80 R CB -0.039 30.236 30.300 -0.041 0.000 0.984 80 R HN 0.227 nan 8.270 nan 0.000 0.493 81 N N 0.995 119.670 118.700 -0.041 0.000 2.414 81 N HA 0.076 4.816 4.740 -0.000 0.000 0.256 81 N C 0.613 176.115 175.510 -0.014 0.000 1.029 81 N CA 0.074 53.109 53.050 -0.025 0.000 0.948 81 N CB 1.590 40.063 38.487 -0.022 0.000 1.102 81 N HN 0.036 nan 8.380 nan 0.000 0.496 82 A N 5.013 127.828 122.820 -0.009 0.000 1.997 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 82 A C 1.904 179.492 177.584 0.007 0.000 1.172 82 A CA 1.489 53.526 52.037 -0.001 0.000 0.645 82 A CB -0.111 18.888 19.000 -0.003 0.000 0.813 82 A HN 0.801 nan 8.150 nan 0.000 0.454 83 K N -0.846 119.558 120.400 0.008 0.000 2.211 83 K HA 0.180 4.500 4.320 -0.000 0.000 0.201 83 K C 1.756 178.376 176.600 0.034 0.000 1.052 83 K CA 0.889 57.187 56.287 0.018 0.000 0.973 83 K CB -0.170 32.338 32.500 0.014 0.000 0.766 83 K HN 0.488 nan 8.250 nan 0.000 0.466 84 L N 1.017 122.260 121.223 0.033 0.000 2.102 84 L HA -0.011 4.329 4.340 -0.000 0.000 0.202 84 L C 2.561 179.481 176.870 0.082 0.000 1.076 84 L CA 0.734 55.608 54.840 0.058 0.000 0.761 84 L CB -0.470 41.614 42.059 0.041 0.000 0.921 84 L HN 0.080 nan 8.230 nan 0.000 0.444 85 K N 0.744 121.165 120.400 0.036 0.000 2.071 85 K HA -0.239 4.080 4.320 -0.000 0.000 0.217 85 K C -0.415 176.265 176.600 0.134 0.000 1.054 85 K CA 2.300 58.620 56.287 0.055 0.000 0.937 85 K CB -0.928 31.578 32.500 0.010 0.000 0.719 85 K HN 0.138 nan 8.250 nan 0.000 0.454 86 P HA -0.156 nan 4.420 nan 0.000 0.215 86 P C 1.328 178.689 177.300 0.102 0.000 1.153 86 P CA 1.158 64.308 63.100 0.084 0.000 0.853 86 P CB 0.116 31.847 31.700 0.052 0.000 0.788 87 V N -1.499 118.483 119.914 0.112 0.000 2.323 87 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 87 V C 2.293 178.484 176.094 0.162 0.000 1.041 87 V CA 1.578 63.947 62.300 0.116 0.000 1.025 87 V CB -1.451 30.430 31.823 0.098 0.000 0.656 87 V HN 0.047 nan 8.190 nan 0.000 0.451 88 Y N 1.656 121.991 120.300 0.058 0.000 2.114 88 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 88 Y C 2.419 178.349 175.900 0.051 0.000 1.165 88 Y CA 2.286 60.421 58.100 0.059 0.000 1.148 88 Y CB -0.342 38.145 38.460 0.044 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.510 120.036 120.400 0.243 0.000 2.144 89 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 89 D C 2.338 178.652 176.300 0.023 0.000 0.984 89 D CA 1.760 55.829 54.000 0.114 0.000 0.834 89 D CB -0.426 40.465 40.800 0.152 0.000 0.955 89 D HN 0.533 nan 8.370 nan 0.000 0.465 90 S N -0.343 115.386 115.700 0.049 0.000 2.527 90 S HA 0.032 4.502 4.470 -0.000 0.000 0.222 90 S C 1.104 175.741 174.600 0.062 0.000 0.985 90 S CA -0.160 58.071 58.200 0.052 0.000 0.921 90 S CB -0.147 63.093 63.200 0.065 0.000 0.772 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 3.277 124.516 121.223 0.026 0.000 2.418 91 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 91 L C 0.547 177.376 176.870 -0.069 0.000 1.143 91 L CA -0.779 54.072 54.840 0.019 0.000 0.809 91 L CB 0.470 42.529 42.059 -0.000 0.000 1.124 91 L HN 0.407 nan 8.230 nan 0.000 0.456 92 D N 1.619 121.973 120.400 -0.077 0.000 2.371 92 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 92 D C 0.804 177.009 176.300 -0.159 0.000 1.218 92 D CA -0.134 53.802 54.000 -0.107 0.000 0.945 92 D CB 1.343 42.071 40.800 -0.119 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 1.022 123.763 122.820 -0.131 0.000 1.948 93 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 93 A C 2.337 179.818 177.584 -0.171 0.000 1.177 93 A CA 1.691 53.654 52.037 -0.123 0.000 0.636 93 A CB -0.909 18.067 19.000 -0.040 0.000 0.815 93 A HN 0.464 nan 8.150 nan 0.000 0.449 94 V N -0.114 119.643 119.914 -0.262 0.000 2.358 94 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 94 V C 2.554 178.290 176.094 -0.596 0.000 1.047 94 V CA 2.152 64.118 62.300 -0.557 0.000 1.035 94 V CB -0.820 30.580 31.823 -0.705 0.000 0.658 94 V HN 0.535 nan 8.190 nan 0.000 0.452 95 R N -0.353 119.891 120.500 -0.428 0.000 2.148 95 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 95 R C 2.498 178.673 176.300 -0.208 0.000 1.088 95 R CA 0.761 56.657 56.100 -0.340 0.000 0.985 95 R CB -0.264 29.915 30.300 -0.202 0.000 0.880 95 R HN 0.472 nan 8.270 nan 0.000 0.451 96 R N 0.643 121.024 120.500 -0.199 0.000 2.066 96 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 96 R C 2.366 178.600 176.300 -0.111 0.000 1.131 96 R CA 1.402 57.409 56.100 -0.155 0.000 0.955 96 R CB -0.355 29.760 30.300 -0.308 0.000 0.851 96 R HN 0.175 nan 8.270 nan 0.000 0.432 97 A N 1.209 123.920 122.820 -0.181 0.000 1.917 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 97 A C 2.349 179.813 177.584 -0.200 0.000 1.182 97 A CA 1.909 53.861 52.037 -0.142 0.000 0.633 97 A CB -0.711 18.244 19.000 -0.075 0.000 0.819 97 A HN 0.440 nan 8.150 nan 0.000 0.448 98 A N -0.702 121.883 122.820 -0.393 0.000 1.877 98 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 98 A C 2.146 179.534 177.584 -0.326 0.000 1.186 98 A CA 1.768 53.451 52.037 -0.589 0.000 0.620 98 A CB -0.620 17.533 19.000 -1.412 0.000 0.822 98 A HN 0.650 nan 8.150 nan 0.000 0.443 99 L N -0.058 121.128 121.223 -0.061 0.000 2.017 99 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 99 L C 2.260 179.208 176.870 0.131 0.000 1.073 99 L CA 1.714 56.692 54.840 0.231 0.000 0.745 99 L CB -0.423 41.826 42.059 0.317 0.000 0.894 99 L HN 0.440 nan 8.230 nan 0.000 0.432 100 I N -0.282 120.347 120.570 0.097 0.000 2.264 100 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 100 I C 2.387 178.563 176.117 0.098 0.000 1.111 100 I CA 1.313 62.670 61.300 0.095 0.000 1.382 100 I CB -0.592 37.438 38.000 0.051 0.000 1.060 100 I HN 0.463 nan 8.210 nan 0.000 0.418 101 N N 1.451 120.176 118.700 0.042 0.000 2.043 101 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 101 N C 1.955 177.551 175.510 0.144 0.000 1.037 101 N CA 1.947 55.040 53.050 0.071 0.000 0.851 101 N CB -0.150 38.358 38.487 0.034 0.000 1.027 101 N HN 0.275 nan 8.380 nan 0.000 0.422 102 M N -0.069 119.569 119.600 0.062 0.000 2.117 102 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 102 M C 2.260 178.573 176.300 0.022 0.000 1.065 102 M CA 1.033 56.305 55.300 -0.046 0.000 1.114 102 M CB -0.163 32.305 32.600 -0.220 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.140 119.821 119.914 0.078 0.000 2.307 103 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 103 V C 2.137 178.300 176.094 0.116 0.000 1.045 103 V CA 1.820 64.167 62.300 0.079 0.000 1.024 103 V CB -0.752 31.117 31.823 0.076 0.000 0.651 103 V HN 0.401 nan 8.190 nan 0.000 0.449 104 F N 0.839 120.806 119.950 0.028 0.000 2.250 104 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 104 F C 2.420 178.263 175.800 0.071 0.000 1.077 104 F CA 2.273 60.304 58.000 0.053 0.000 1.348 104 F CB -0.165 38.878 39.000 0.072 0.000 1.040 104 F HN 0.237 nan 8.300 nan 0.000 0.509 105 Q N 0.401 120.382 119.800 0.301 0.000 2.036 105 Q HA -0.123 4.217 4.340 -0.000 0.000 0.195 105 Q C 1.976 178.030 176.000 0.090 0.000 0.971 105 Q CA 1.749 57.688 55.803 0.228 0.000 0.826 105 Q CB -0.177 28.723 28.738 0.270 0.000 0.896 105 Q HN 0.585 nan 8.270 nan 0.000 0.449 106 M N -1.766 117.865 119.600 0.052 0.000 2.313 106 M HA 0.455 4.935 4.480 -0.000 0.000 0.273 106 M C 0.307 176.608 176.300 0.002 0.000 1.049 106 M CA 0.417 55.735 55.300 0.030 0.000 1.004 106 M CB 1.388 34.005 32.600 0.029 0.000 1.461 106 M HN 0.184 nan 8.290 nan 0.000 0.514 107 G N 1.715 110.510 108.800 -0.009 0.000 2.712 107 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 107 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 107 G C -0.218 174.679 174.900 -0.006 0.000 1.321 107 G CA -0.112 44.975 45.100 -0.020 0.000 0.813 107 G HN 0.608 nan 8.290 nan 0.000 0.599 108 E N -0.073 120.120 120.200 -0.011 0.000 2.035 108 E HA -0.248 4.102 4.350 -0.000 0.000 0.204 108 E C 2.783 179.380 176.600 -0.006 0.000 1.025 108 E CA 2.458 58.854 56.400 -0.006 0.000 0.835 108 E CB -0.418 29.271 29.700 -0.018 0.000 0.764 108 E HN 0.915 nan 8.360 nan 0.000 0.457 109 T N -0.992 113.550 114.554 -0.020 0.000 2.881 109 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 109 T C 2.070 176.740 174.700 -0.049 0.000 1.068 109 T CA 0.962 63.043 62.100 -0.032 0.000 1.131 109 T CB -0.718 68.129 68.868 -0.035 0.000 0.871 109 T HN 0.298 nan 8.240 nan 0.000 0.479 110 G N 1.096 109.874 108.800 -0.036 0.000 2.418 110 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 110 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 110 G C 1.581 176.452 174.900 -0.048 0.000 1.158 110 G CA 0.879 45.948 45.100 -0.052 0.000 0.771 110 G HN 0.501 nan 8.290 nan 0.000 0.545 111 V N 1.181 121.132 119.914 0.062 0.000 2.788 111 V HA 0.071 4.191 4.120 -0.000 0.000 0.251 111 V C 3.170 179.386 176.094 0.202 0.000 1.068 111 V CA 1.414 63.860 62.300 0.243 0.000 1.090 111 V CB -0.275 31.632 31.823 0.139 0.000 0.710 111 V HN 0.442 nan 8.190 nan 0.000 0.467 112 A N 0.871 123.721 122.820 0.049 0.000 2.019 112 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 112 A C 2.323 179.886 177.584 -0.035 0.000 1.164 112 A CA 1.622 53.671 52.037 0.021 0.000 0.644 112 A CB -0.908 18.088 19.000 -0.006 0.000 0.805 112 A HN 0.529 nan 8.150 nan 0.000 0.449 113 G N -1.220 107.479 108.800 -0.168 0.000 2.509 113 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 113 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 113 G C 0.570 175.289 174.900 -0.301 0.000 1.124 113 G CA 0.173 45.109 45.100 -0.273 0.000 0.776 113 G HN 0.467 nan 8.290 nan 0.000 0.547 114 F N 2.414 122.357 119.950 -0.012 0.000 2.668 114 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 114 F C 2.052 177.843 175.800 -0.016 0.000 1.165 114 F CA -0.190 57.806 58.000 -0.007 0.000 1.344 114 F CB -0.690 38.300 39.000 -0.017 0.000 1.658 114 F HN -0.081 nan 8.300 nan 0.000 0.620 115 T N -0.333 114.265 114.554 0.074 0.000 2.564 115 T HA -0.328 4.022 4.350 -0.000 0.000 0.264 115 T C 2.027 176.758 174.700 0.052 0.000 1.100 115 T CA 2.056 64.183 62.100 0.046 0.000 1.171 115 T CB -0.172 68.704 68.868 0.014 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.430 116 N N 0.776 119.510 118.700 0.056 0.000 2.084 116 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 116 N C 2.249 177.774 175.510 0.026 0.000 1.030 116 N CA 1.230 54.301 53.050 0.035 0.000 0.849 116 N CB -0.607 37.901 38.487 0.035 0.000 1.012 116 N HN 0.302 nan 8.380 nan 0.000 0.423 117 S N 1.087 116.821 115.700 0.056 0.000 2.399 117 S HA 0.036 4.505 4.470 -0.000 0.000 0.231 117 S C 2.100 176.666 174.600 -0.057 0.000 1.022 117 S CA 0.561 58.756 58.200 -0.008 0.000 0.983 117 S CB -0.121 63.067 63.200 -0.020 0.000 0.803 117 S HN 0.256 nan 8.310 nan 0.000 0.480 118 L N 0.784 122.005 121.223 -0.004 0.000 2.156 118 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 118 L C 2.668 179.524 176.870 -0.022 0.000 1.095 118 L CA 0.894 55.722 54.840 -0.020 0.000 0.770 118 L CB -0.372 41.707 42.059 0.034 0.000 0.914 118 L HN 0.230 nan 8.230 nan 0.000 0.439 119 R N 0.595 121.085 120.500 -0.016 0.000 2.075 119 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 119 R C 2.328 178.592 176.300 -0.061 0.000 1.126 119 R CA 1.386 57.469 56.100 -0.028 0.000 0.963 119 R CB -0.092 30.196 30.300 -0.021 0.000 0.858 119 R HN 0.278 nan 8.270 nan 0.000 0.435 120 M N 0.524 120.081 119.600 -0.072 0.000 2.159 120 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 120 M C 2.288 178.489 176.300 -0.165 0.000 1.063 120 M CA 1.502 56.733 55.300 -0.116 0.000 1.110 120 M CB -0.337 32.207 32.600 -0.094 0.000 1.374 120 M HN 0.190 nan 8.290 nan 0.000 0.411 121 L N 0.033 121.195 121.223 -0.101 0.000 2.046 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 121 L C 2.695 179.548 176.870 -0.028 0.000 1.077 121 L CA 1.454 56.288 54.840 -0.009 0.000 0.747 121 L CB -0.736 41.313 42.059 -0.018 0.000 0.896 121 L HN 0.432 nan 8.230 nan 0.000 0.432 122 Q N 0.158 119.936 119.800 -0.038 0.000 2.291 122 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 122 Q C 1.575 177.520 176.000 -0.093 0.000 0.970 122 Q CA 1.133 56.923 55.803 -0.022 0.000 0.876 122 Q CB 0.184 28.918 28.738 -0.007 0.000 0.935 122 Q HN 0.574 nan 8.270 nan 0.000 0.455 123 Q N -0.191 119.504 119.800 -0.174 0.000 2.246 123 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 123 Q C -0.473 175.295 176.000 -0.387 0.000 0.883 123 Q CA -0.113 55.562 55.803 -0.212 0.000 0.952 123 Q CB 0.750 29.386 28.738 -0.171 0.000 1.078 123 Q HN 0.118 nan 8.270 nan 0.000 0.493 124 K N -0.290 119.714 120.400 -0.660 0.000 3.209 124 K HA -0.201 4.119 4.320 -0.000 0.000 0.289 124 K C -0.399 175.312 176.600 -1.482 0.000 1.191 124 K CA 0.761 56.238 56.287 -1.350 0.000 0.851 124 K CB -1.676 30.456 32.500 -0.613 0.000 1.242 124 K HN 0.253 nan 8.250 nan 0.000 0.480 125 R N 0.272 120.208 120.500 -0.941 0.000 4.231 125 R HA 0.174 4.514 4.340 -0.000 0.000 0.250 125 R C 1.030 177.123 176.300 -0.345 0.000 1.600 125 R CA -0.201 55.570 56.100 -0.547 0.000 1.523 125 R CB -0.553 29.575 30.300 -0.287 0.000 1.422 125 R HN 0.297 nan 8.270 nan 0.000 0.759 126 W N 0.342 121.632 121.300 -0.018 0.000 2.301 126 W HA -0.298 4.362 4.660 -0.000 0.000 0.325 126 W C 1.340 177.856 176.519 -0.004 0.000 1.250 126 W CA 0.692 58.033 57.345 -0.006 0.000 1.261 126 W CB -0.152 29.317 29.460 0.016 0.000 1.157 126 W HN 0.335 nan 8.180 nan 0.000 0.473 127 D N 0.350 120.871 120.400 0.202 0.000 2.149 127 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 127 D C 1.691 178.024 176.300 0.055 0.000 0.990 127 D CA 1.779 55.846 54.000 0.112 0.000 0.839 127 D CB -0.351 40.493 40.800 0.073 0.000 0.948 127 D HN 0.287 nan 8.370 nan 0.000 0.460 128 E N 0.779 120.988 120.200 0.015 0.000 2.216 128 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 128 E C 1.968 178.566 176.600 -0.003 0.000 0.988 128 E CA 0.660 57.055 56.400 -0.008 0.000 0.834 128 E CB -0.268 29.408 29.700 -0.039 0.000 0.772 128 E HN 0.219 nan 8.360 nan 0.000 0.479 129 A N 1.066 123.891 122.820 0.009 0.000 1.898 129 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 129 A C 2.333 179.926 177.584 0.015 0.000 1.181 129 A CA 1.625 53.657 52.037 -0.008 0.000 0.620 129 A CB -0.729 18.268 19.000 -0.006 0.000 0.819 129 A HN 0.281 nan 8.150 nan 0.000 0.442 130 A N -0.417 122.444 122.820 0.068 0.000 1.858 130 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 130 A C 2.202 179.799 177.584 0.021 0.000 1.190 130 A CA 1.777 53.862 52.037 0.080 0.000 0.617 130 A CB -1.100 17.960 19.000 0.101 0.000 0.827 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 V N 0.994 120.912 119.914 0.005 0.000 2.380 131 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 131 V C 2.215 178.290 176.094 -0.031 0.000 1.063 131 V CA 2.397 64.682 62.300 -0.026 0.000 1.055 131 V CB -1.192 30.621 31.823 -0.016 0.000 0.657 131 V HN 0.639 nan 8.190 nan 0.000 0.455 132 N N -0.163 118.534 118.700 -0.005 0.000 2.080 132 N HA -0.086 4.654 4.740 -0.000 0.000 0.189 132 N C 1.879 177.413 175.510 0.039 0.000 1.036 132 N CA 1.173 54.233 53.050 0.017 0.000 0.846 132 N CB -0.185 38.318 38.487 0.026 0.000 1.015 132 N HN 0.344 nan 8.380 nan 0.000 0.423 133 L N 0.985 122.231 121.223 0.037 0.000 2.083 133 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 133 L C 2.536 179.447 176.870 0.067 0.000 1.083 133 L CA 0.762 55.659 54.840 0.095 0.000 0.752 133 L CB -0.491 41.658 42.059 0.149 0.000 0.899 133 L HN 0.220 nan 8.230 nan 0.000 0.433 134 A N -0.597 122.162 122.820 -0.101 0.000 2.019 134 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 134 A C 2.041 179.342 177.584 -0.471 0.000 1.164 134 A CA 1.204 52.943 52.037 -0.496 0.000 0.644 134 A CB -0.321 18.388 19.000 -0.486 0.000 0.805 134 A HN 0.222 nan 8.150 nan 0.000 0.449 135 K N 1.248 121.550 120.400 -0.164 0.000 3.041 135 K HA 0.118 4.438 4.320 -0.000 0.000 0.243 135 K C -0.364 176.273 176.600 0.062 0.000 1.167 135 K CA 0.422 56.668 56.287 -0.068 0.000 1.235 135 K CB -0.387 32.095 32.500 -0.030 0.000 1.205 135 K HN 0.586 nan 8.250 nan 0.000 0.448 136 S N -1.188 114.591 115.700 0.132 0.000 2.715 136 S HA 0.365 4.835 4.470 -0.000 0.000 0.307 136 S C 0.787 175.557 174.600 0.282 0.000 1.119 136 S CA -0.966 57.407 58.200 0.287 0.000 0.937 136 S CB 1.975 65.488 63.200 0.522 0.000 1.150 136 S HN 0.356 nan 8.310 nan 0.000 0.521 137 R N -0.697 119.986 120.500 0.306 0.000 2.090 137 R HA 0.005 4.345 4.340 -0.000 0.000 0.228 137 R C 2.009 178.492 176.300 0.305 0.000 1.110 137 R CA 1.315 57.562 56.100 0.245 0.000 0.973 137 R CB -0.447 29.973 30.300 0.200 0.000 0.869 137 R HN 0.819 nan 8.270 nan 0.000 0.440 138 W N 0.543 121.991 121.300 0.247 0.000 2.318 138 W HA -0.309 4.351 4.660 -0.000 0.000 0.313 138 W C 1.649 178.280 176.519 0.186 0.000 1.221 138 W CA 1.732 59.217 57.345 0.232 0.000 1.266 138 W CB -0.983 28.666 29.460 0.315 0.000 1.150 138 W HN 0.183 nan 8.180 nan 0.000 0.496 139 Y N 1.615 121.741 120.300 -0.289 0.000 2.165 139 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 139 Y C 2.206 177.940 175.900 -0.276 0.000 1.155 139 Y CA 2.773 60.551 58.100 -0.537 0.000 1.164 139 Y CB -0.961 37.315 38.460 -0.307 0.000 0.978 139 Y HN 0.102 nan 8.280 nan 0.000 0.513 140 N N -0.681 118.050 118.700 0.052 0.000 2.309 140 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 140 N C 1.521 177.001 175.510 -0.049 0.000 1.018 140 N CA 0.890 53.956 53.050 0.025 0.000 0.876 140 N CB -0.003 38.542 38.487 0.096 0.000 0.972 140 N HN 0.439 nan 8.380 nan 0.000 0.434 141 Q N -0.136 119.641 119.800 -0.039 0.000 2.137 141 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 141 Q C 0.739 176.691 176.000 -0.080 0.000 0.960 141 Q CA 1.110 56.907 55.803 -0.010 0.000 0.847 141 Q CB -0.152 28.639 28.738 0.088 0.000 0.915 141 Q HN 0.381 nan 8.270 nan 0.000 0.448 142 T N -2.962 111.469 114.554 -0.205 0.000 3.298 142 T HA 0.357 4.707 4.350 -0.000 0.000 0.318 142 T C -2.592 171.818 174.700 -0.483 0.000 1.165 142 T CA -1.493 60.463 62.100 -0.240 0.000 1.557 142 T CB 1.578 70.384 68.868 -0.103 0.000 0.898 142 T HN -0.215 nan 8.240 nan 0.000 0.585 143 P HA -0.128 nan 4.420 nan 0.000 0.215 143 P C 1.425 178.354 177.300 -0.617 0.000 1.157 143 P CA 1.196 63.753 63.100 -0.904 0.000 0.874 143 P CB 0.102 31.473 31.700 -0.548 0.000 0.790 144 N N -1.197 117.299 118.700 -0.340 0.000 2.058 144 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 144 N C 1.842 177.235 175.510 -0.196 0.000 1.037 144 N CA 1.125 54.045 53.050 -0.217 0.000 0.848 144 N CB -0.542 37.862 38.487 -0.138 0.000 1.021 144 N HN 0.011 nan 8.380 nan 0.000 0.422 145 R N 0.263 120.664 120.500 -0.165 0.000 2.092 145 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 145 R C 1.861 178.117 176.300 -0.073 0.000 1.119 145 R CA 1.283 57.346 56.100 -0.062 0.000 0.970 145 R CB -0.225 30.106 30.300 0.052 0.000 0.864 145 R HN 0.211 nan 8.270 nan 0.000 0.440 146 A N 1.288 123.913 122.820 -0.324 0.000 1.969 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 146 A C 2.067 179.556 177.584 -0.159 0.000 1.169 146 A CA 1.468 53.188 52.037 -0.528 0.000 0.635 146 A CB -0.415 17.808 19.000 -1.294 0.000 0.810 146 A HN 0.395 nan 8.150 nan 0.000 0.445 147 K N -0.311 119.995 120.400 -0.157 0.000 2.026 147 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 147 K C 2.252 178.842 176.600 -0.017 0.000 1.048 147 K CA 1.387 57.678 56.287 0.006 0.000 0.929 147 K CB -0.172 32.306 32.500 -0.037 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.439 148 R N 0.024 120.467 120.500 -0.095 0.000 2.092 148 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 148 R C 2.248 178.534 176.300 -0.024 0.000 1.119 148 R CA 1.154 57.147 56.100 -0.178 0.000 0.970 148 R CB -0.144 29.877 30.300 -0.465 0.000 0.864 148 R HN 0.073 nan 8.270 nan 0.000 0.440 149 V N 1.207 121.178 119.914 0.095 0.000 2.453 149 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 149 V C 2.181 178.345 176.094 0.117 0.000 1.048 149 V CA 1.479 63.861 62.300 0.135 0.000 1.049 149 V CB -0.285 31.738 31.823 0.335 0.000 0.672 149 V HN 0.257 nan 8.190 nan 0.000 0.457 150 I N -0.049 120.663 120.570 0.237 0.000 2.315 150 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 150 I C 2.495 178.720 176.117 0.180 0.000 1.117 150 I CA 1.608 63.088 61.300 0.300 0.000 1.404 150 I CB -0.522 37.619 38.000 0.236 0.000 1.071 150 I HN 0.290 nan 8.210 nan 0.000 0.419 151 T N -0.019 114.584 114.554 0.081 0.000 2.788 151 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 151 T C 1.869 176.557 174.700 -0.019 0.000 1.044 151 T CA 1.887 64.005 62.100 0.030 0.000 1.139 151 T CB -0.250 68.615 68.868 -0.004 0.000 0.867 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 T N 1.403 115.917 114.554 -0.067 0.000 2.867 152 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 152 T C 1.437 175.973 174.700 -0.274 0.000 1.057 152 T CA 0.804 62.770 62.100 -0.223 0.000 1.136 152 T CB -0.335 68.353 68.868 -0.300 0.000 0.874 152 T HN 0.274 nan 8.240 nan 0.000 0.466 153 F N 1.150 121.020 119.950 -0.133 0.000 2.293 153 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 153 F C 2.470 178.154 175.800 -0.192 0.000 1.089 153 F CA 0.190 58.094 58.000 -0.161 0.000 1.377 153 F CB -0.319 38.681 39.000 0.000 0.000 1.051 153 F HN -0.029 nan 8.300 nan 0.000 0.511 154 R N -0.095 120.472 120.500 0.113 0.000 2.090 154 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 154 R C 1.861 178.124 176.300 -0.061 0.000 1.110 154 R CA 1.970 58.128 56.100 0.096 0.000 0.973 154 R CB -0.236 30.128 30.300 0.106 0.000 0.869 154 R HN 0.373 nan 8.270 nan 0.000 0.440 155 T N -4.901 109.566 114.554 -0.146 0.000 2.985 155 T HA 0.218 4.568 4.350 -0.000 0.000 0.254 155 T C 1.163 175.692 174.700 -0.285 0.000 1.021 155 T CA 0.442 62.438 62.100 -0.173 0.000 0.957 155 T CB 0.896 69.709 68.868 -0.091 0.000 1.047 155 T HN 0.337 nan 8.240 nan 0.000 0.511 156 G N 1.994 110.559 108.800 -0.392 0.000 2.179 156 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.257 156 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.257 156 G C 0.244 174.910 174.900 -0.389 0.000 1.010 156 G CA 0.892 45.723 45.100 -0.448 0.000 0.736 156 G HN 1.270 nan 8.290 nan 0.000 0.513 157 T N -4.538 109.823 114.554 -0.323 0.000 2.927 157 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 157 T C 0.444 174.990 174.700 -0.255 0.000 1.040 157 T CA -0.467 61.494 62.100 -0.230 0.000 1.010 157 T CB 1.476 70.305 68.868 -0.066 0.000 1.177 157 T HN 0.284 nan 8.240 nan 0.000 0.546 158 W N -0.149 121.152 121.300 0.002 0.000 3.239 158 W HA 0.290 4.950 4.660 -0.000 0.000 0.368 158 W C 0.859 177.454 176.519 0.127 0.000 1.154 158 W CA -0.493 56.890 57.345 0.063 0.000 1.860 158 W CB -0.050 29.413 29.460 0.004 0.000 1.094 158 W HN 0.725 nan 8.180 nan 0.000 0.643 159 D N 0.953 121.490 120.400 0.228 0.000 2.228 159 D HA -0.222 4.418 4.640 -0.000 0.000 0.203 159 D C 2.246 178.615 176.300 0.114 0.000 0.988 159 D CA 1.740 55.828 54.000 0.146 0.000 0.864 159 D CB -0.376 40.467 40.800 0.072 0.000 0.928 159 D HN 0.154 nan 8.370 nan 0.000 0.469 160 A N -0.497 122.384 122.820 0.101 0.000 2.067 160 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 160 A C 1.303 178.762 177.584 -0.209 0.000 1.158 160 A CA 0.884 52.872 52.037 -0.082 0.000 0.661 160 A CB -0.638 18.250 19.000 -0.188 0.000 0.801 160 A HN 0.307 nan 8.150 nan 0.000 0.452 161 Y N -0.118 120.237 120.300 0.091 0.000 2.466 161 Y HA 0.120 4.670 4.550 -0.000 0.000 0.272 161 Y C 1.990 177.916 175.900 0.044 0.000 1.169 161 Y CA 0.214 58.359 58.100 0.075 0.000 1.285 161 Y CB 0.078 38.604 38.460 0.111 0.000 1.078 161 Y HN 0.226 nan 8.280 nan 0.000 0.523 162 K N 0.268 120.754 120.400 0.143 0.000 2.063 162 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 162 K C 1.276 177.904 176.600 0.046 0.000 1.048 162 K CA 1.523 57.861 56.287 0.086 0.000 0.928 162 K CB -0.175 32.365 32.500 0.066 0.000 0.713 162 K HN 0.287 nan 8.250 nan 0.000 0.442 163 N N 0.530 119.242 118.700 0.021 0.000 2.453 163 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 163 N C 1.065 176.578 175.510 0.005 0.000 1.041 163 N CA 0.812 53.864 53.050 0.003 0.000 0.900 163 N CB 0.101 38.577 38.487 -0.018 0.000 0.961 163 N HN 0.025 nan 8.380 nan 0.000 0.443 164 S N -1.267 114.447 115.700 0.023 0.000 2.556 164 S HA 0.323 4.793 4.470 -0.000 0.000 0.216 164 S C 1.325 175.948 174.600 0.039 0.000 0.970 164 S CA 0.380 58.599 58.200 0.032 0.000 0.912 164 S CB 0.765 64.000 63.200 0.057 0.000 0.790 164 S HN 0.551 nan 8.310 nan 0.000 0.504 165 G N 0.571 109.392 108.800 0.036 0.000 2.260 165 G HA2 0.214 4.174 3.960 -0.000 0.000 0.179 165 G HA3 0.214 4.174 3.960 -0.000 0.000 0.179 165 G C 0.399 175.311 174.900 0.019 0.000 1.002 165 G CA -0.330 44.782 45.100 0.020 0.000 0.677 165 G HN 1.248 nan 8.290 nan 0.000 0.486 166 G N -0.788 108.043 108.800 0.051 0.000 2.777 166 G HA2 0.519 4.479 3.960 -0.000 0.000 0.686 166 G HA3 0.519 4.479 3.960 -0.000 0.000 0.686 166 G C -0.187 174.699 174.900 -0.023 0.000 1.177 166 G CA 0.849 45.970 45.100 0.035 0.000 0.775 166 G HN 2.372 nan 8.290 nan 0.000 0.613 167 A N 2.331 125.097 122.820 -0.089 0.000 2.520 167 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 167 A C 0.200 177.314 177.584 -0.783 0.000 1.051 167 A CA 0.203 52.023 52.037 -0.360 0.000 0.690 167 A CB 1.918 20.681 19.000 -0.395 0.000 1.281 167 A HN 1.669 nan 8.150 nan 0.000 0.402 168 M N 1.560 120.512 119.600 -1.081 0.000 2.449 168 M HA 0.277 4.757 4.480 -0.000 0.000 0.410 168 M C -0.895 174.629 176.300 -1.294 0.000 1.079 168 M CA 0.317 54.737 55.300 -1.467 0.000 0.922 168 M CB -0.420 31.816 32.600 -0.606 0.000 1.676 168 M HN 0.800 nan 8.290 nan 0.000 0.572 169 N N -0.627 117.335 118.700 -1.230 0.000 2.708 169 N HA 0.319 5.059 4.740 -0.000 0.000 0.257 169 N C 0.332 175.596 175.510 -0.409 0.000 1.373 169 N CA -0.366 52.376 53.050 -0.512 0.000 0.843 169 N CB 1.640 40.076 38.487 -0.085 0.000 1.503 169 N HN -0.136 nan 8.380 nan 0.000 0.504 170 I N 0.539 120.976 120.570 -0.222 0.000 2.361 170 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 170 I C 1.767 177.688 176.117 -0.327 0.000 1.133 170 I CA 1.508 62.643 61.300 -0.275 0.000 1.413 170 I CB -0.348 37.365 38.000 -0.477 0.000 1.073 170 I HN 0.496 nan 8.210 nan 0.000 0.424 171 F N 0.717 120.630 119.950 -0.061 0.000 2.084 171 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 171 F C 2.485 178.342 175.800 0.096 0.000 1.111 171 F CA 1.270 59.342 58.000 0.120 0.000 1.224 171 F CB -0.796 38.276 39.000 0.120 0.000 0.991 171 F HN 0.039 nan 8.300 nan 0.000 0.471 172 E N 0.047 120.306 120.200 0.098 0.000 2.204 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 172 E C 2.127 178.650 176.600 -0.129 0.000 0.989 172 E CA 0.960 57.331 56.400 -0.050 0.000 0.824 172 E CB -0.247 29.357 29.700 -0.160 0.000 0.756 172 E HN 0.462 nan 8.360 nan 0.000 0.477 173 M N 0.689 120.152 119.600 -0.229 0.000 2.099 173 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 173 M C 2.002 178.239 176.300 -0.105 0.000 1.067 173 M CA 1.501 56.596 55.300 -0.341 0.000 1.124 173 M CB 0.072 32.495 32.600 -0.295 0.000 1.353 173 M HN 0.121 nan 8.290 nan 0.000 0.410 174 L N -0.363 120.834 121.223 -0.044 0.000 2.217 174 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 174 L C 2.517 179.378 176.870 -0.016 0.000 1.107 174 L CA 0.622 55.442 54.840 -0.035 0.000 0.783 174 L CB -0.631 41.350 42.059 -0.130 0.000 0.919 174 L HN 0.317 nan 8.230 nan 0.000 0.442 175 R N 0.919 121.403 120.500 -0.026 0.000 2.152 175 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 175 R C 1.896 178.182 176.300 -0.023 0.000 1.117 175 R CA 1.559 57.604 56.100 -0.092 0.000 0.981 175 R CB -0.327 29.919 30.300 -0.090 0.000 0.870 175 R HN 0.322 nan 8.270 nan 0.000 0.451 176 I N -0.347 120.249 120.570 0.044 0.000 2.494 176 I HA -0.109 4.061 4.170 -0.000 0.000 0.250 176 I C 1.222 177.414 176.117 0.125 0.000 1.112 176 I CA 0.927 62.291 61.300 0.105 0.000 1.438 176 I CB -0.173 37.969 38.000 0.237 0.000 1.111 176 I HN 0.071 nan 8.210 nan 0.000 0.431 177 D N 0.763 121.265 120.400 0.170 0.000 2.224 177 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 177 D C 0.790 177.178 176.300 0.147 0.000 0.965 177 D CA 1.042 55.146 54.000 0.173 0.000 0.852 177 D CB 0.204 41.138 40.800 0.223 0.000 0.947 177 D HN 0.426 nan 8.370 nan 0.000 0.494 178 E N 0.000 120.275 120.200 0.125 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.495 56.400 0.157 0.000 0.976 178 E CB 0.000 29.854 29.700 0.256 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440