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 2yww_1_A DATA FIRST_RESID 8 DATA SEQUENCE KVKKITNGTV IDHIDAGKAL MVFKVLNVPK ETSVMIAINV PSKKKGKKDI DATA SEQUENCE LKIEGIELKK EDVDKISLIS PDVTINIIRN GKVVEKLKPQ IPDEIEGTLK DATA SEQUENCE CTNPNCITNK EKVRGKFKIE SKNPLKIRCY YCEKFLNEVI F 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.593 176.600 -0.011 0.000 0.988 8 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 8 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 9 V N 1.224 121.130 119.914 -0.013 0.000 2.919 9 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 9 V C -0.631 175.454 176.094 -0.015 0.000 1.077 9 V CA -0.974 61.317 62.300 -0.015 0.000 0.977 9 V CB 1.625 33.437 31.823 -0.019 0.000 1.039 9 V HN 0.183 nan 8.190 nan 0.000 0.441 10 K N 3.087 123.477 120.400 -0.016 0.000 2.416 10 K HA 0.246 4.565 4.320 -0.000 0.000 0.283 10 K C 0.265 176.855 176.600 -0.017 0.000 1.037 10 K CA 0.179 56.458 56.287 -0.015 0.000 0.995 10 K CB 0.256 32.747 32.500 -0.014 0.000 0.938 10 K HN 0.957 nan 8.250 nan 0.000 0.475 11 K N 3.911 124.302 120.400 -0.015 0.000 2.098 11 K HA 0.273 4.593 4.320 -0.000 0.000 0.244 11 K C -0.116 176.475 176.600 -0.015 0.000 1.014 11 K CA -0.813 55.465 56.287 -0.016 0.000 0.917 11 K CB 0.615 33.106 32.500 -0.013 0.000 1.072 11 K HN 0.271 nan 8.250 nan 0.000 0.477 12 I N 2.396 122.957 120.570 -0.016 0.000 2.529 12 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 12 I C 1.000 177.111 176.117 -0.009 0.000 1.082 12 I CA 0.055 61.347 61.300 -0.014 0.000 1.406 12 I CB 1.062 39.053 38.000 -0.015 0.000 1.405 12 I HN 0.837 nan 8.210 nan 0.000 0.548 13 T N 5.466 120.016 114.554 -0.007 0.000 2.925 13 T HA 0.069 4.419 4.350 -0.000 0.000 0.245 13 T C 0.391 175.089 174.700 -0.003 0.000 1.025 13 T CA 0.685 62.782 62.100 -0.005 0.000 1.149 13 T CB 0.068 68.934 68.868 -0.004 0.000 0.866 13 T HN 0.539 nan 8.240 nan 0.000 0.437 14 N N 0.088 118.787 118.700 -0.002 0.000 2.371 14 N HA 0.602 5.342 4.740 -0.000 0.000 0.291 14 N C -0.163 175.348 175.510 0.001 0.000 1.053 14 N CA -0.238 52.812 53.050 -0.000 0.000 0.870 14 N CB 2.528 41.016 38.487 0.001 0.000 1.503 14 N HN 0.445 nan 8.380 nan 0.000 0.485 15 G N 0.051 108.852 108.800 0.001 0.000 2.513 15 G HA2 0.288 4.248 3.960 -0.000 0.000 0.182 15 G HA3 0.288 4.248 3.960 -0.000 0.000 0.182 15 G C -1.617 173.284 174.900 0.002 0.000 1.190 15 G CA -0.504 44.598 45.100 0.003 0.000 0.987 15 G HN 0.450 nan 8.290 nan 0.000 0.479 16 T N -0.208 114.348 114.554 0.003 0.000 2.912 16 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 16 T C -1.174 173.521 174.700 -0.009 0.000 1.052 16 T CA -0.327 61.773 62.100 0.000 0.000 0.996 16 T CB 2.190 71.063 68.868 0.008 0.000 1.070 16 T HN 0.831 nan 8.240 nan 0.000 0.465 17 V N 3.964 123.867 119.914 -0.018 0.000 2.326 17 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 17 V C -0.295 175.775 176.094 -0.040 0.000 1.015 17 V CA -0.697 61.582 62.300 -0.035 0.000 0.823 17 V CB 0.973 32.769 31.823 -0.046 0.000 1.009 17 V HN 0.781 nan 8.190 nan 0.000 0.436 18 I N 4.424 124.972 120.570 -0.036 0.000 2.291 18 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 18 I C 0.004 176.077 176.117 -0.072 0.000 1.064 18 I CA 0.089 61.370 61.300 -0.032 0.000 1.269 18 I CB 0.747 38.744 38.000 -0.004 0.000 1.418 18 I HN 0.497 nan 8.210 nan 0.000 0.485 19 D N 4.927 125.251 120.400 -0.127 0.000 2.385 19 D HA 0.264 4.904 4.640 -0.000 0.000 0.254 19 D C 0.423 176.582 176.300 -0.235 0.000 1.053 19 D CA -0.016 53.808 54.000 -0.293 0.000 0.992 19 D CB 0.715 41.201 40.800 -0.523 0.000 1.145 19 D HN 0.469 nan 8.370 nan 0.000 0.523 20 H N -0.210 118.861 119.070 0.002 0.000 2.839 20 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 20 H C -0.097 175.235 175.328 0.007 0.000 1.224 20 H CA 0.338 56.388 56.048 0.003 0.000 1.144 20 H CB -2.163 27.601 29.762 0.004 0.000 1.372 20 H HN 0.355 nan 8.280 nan 0.000 0.408 21 I N 1.657 122.266 120.570 0.065 0.000 2.575 21 I HA 0.000 4.170 4.170 -0.000 0.000 0.285 21 I C 0.955 177.103 176.117 0.052 0.000 1.085 21 I CA -0.035 61.296 61.300 0.052 0.000 1.403 21 I CB 0.581 38.597 38.000 0.026 0.000 1.409 21 I HN -0.022 nan 8.210 nan 0.000 0.557 22 D N 5.015 125.443 120.400 0.047 0.000 2.455 22 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 22 D C 0.240 176.558 176.300 0.030 0.000 1.138 22 D CA 0.063 54.086 54.000 0.038 0.000 0.877 22 D CB 0.852 41.672 40.800 0.032 0.000 1.187 22 D HN 0.613 nan 8.370 nan 0.000 0.451 23 A N 1.513 124.349 122.820 0.026 0.000 2.584 23 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 23 A C 1.560 179.155 177.584 0.018 0.000 1.043 23 A CA 0.702 52.750 52.037 0.019 0.000 0.756 23 A CB -0.301 18.709 19.000 0.015 0.000 0.963 23 A HN 0.923 nan 8.150 nan 0.000 0.511 24 G N 1.853 110.662 108.800 0.015 0.000 2.184 24 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.264 24 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.264 24 G C 0.732 175.647 174.900 0.025 0.000 0.975 24 G CA 0.946 46.056 45.100 0.017 0.000 0.642 24 G HN 0.846 nan 8.290 nan 0.000 0.536 25 K N -0.039 120.378 120.400 0.029 0.000 2.353 25 K HA 0.561 4.881 4.320 -0.000 0.000 0.195 25 K C 2.655 179.282 176.600 0.045 0.000 1.031 25 K CA 0.572 56.883 56.287 0.040 0.000 1.079 25 K CB 0.262 32.789 32.500 0.044 0.000 0.857 25 K HN 0.379 nan 8.250 nan 0.000 0.535 26 A N 1.732 124.571 122.820 0.032 0.000 1.908 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 26 A C 2.039 179.665 177.584 0.070 0.000 1.181 26 A CA 1.333 53.390 52.037 0.032 0.000 0.627 26 A CB -0.601 18.395 19.000 -0.006 0.000 0.818 26 A HN 0.183 nan 8.150 nan 0.000 0.445 27 L N -1.848 119.415 121.223 0.066 0.000 2.083 27 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 27 L C 2.751 179.696 176.870 0.125 0.000 1.083 27 L CA 1.728 56.636 54.840 0.113 0.000 0.752 27 L CB -0.434 41.672 42.059 0.078 0.000 0.899 27 L HN 0.530 nan 8.230 nan 0.000 0.433 28 M N -0.376 119.274 119.600 0.083 0.000 2.132 28 M HA -0.127 4.352 4.480 -0.000 0.000 0.263 28 M C 2.059 178.385 176.300 0.042 0.000 1.065 28 M CA 1.778 57.119 55.300 0.067 0.000 1.122 28 M CB -0.299 32.347 32.600 0.076 0.000 1.365 28 M HN -0.067 nan 8.290 nan 0.000 0.411 29 V N 0.090 120.040 119.914 0.059 0.000 2.295 29 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 29 V C 2.274 178.403 176.094 0.058 0.000 1.049 29 V CA 2.042 64.363 62.300 0.034 0.000 1.024 29 V CB -1.094 30.762 31.823 0.056 0.000 0.648 29 V HN 0.562 nan 8.190 nan 0.000 0.447 30 F N 1.229 121.149 119.950 -0.049 0.000 2.134 30 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 30 F C 2.435 178.199 175.800 -0.059 0.000 1.097 30 F CA 2.174 60.145 58.000 -0.048 0.000 1.264 30 F CB -0.406 38.575 39.000 -0.032 0.000 1.001 30 F HN 0.041 nan 8.300 nan 0.000 0.479 31 K N 0.222 120.572 120.400 -0.083 0.000 2.057 31 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 31 K C 2.065 178.527 176.600 -0.230 0.000 1.049 31 K CA 1.982 58.159 56.287 -0.184 0.000 0.931 31 K CB -0.384 32.080 32.500 -0.060 0.000 0.714 31 K HN 0.305 nan 8.250 nan 0.000 0.440 32 V N -0.666 119.108 119.914 -0.233 0.000 2.515 32 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 32 V C 2.043 177.960 176.094 -0.294 0.000 1.058 32 V CA 1.317 63.408 62.300 -0.348 0.000 1.064 32 V CB -0.647 30.799 31.823 -0.628 0.000 0.675 32 V HN 0.218 nan 8.190 nan 0.000 0.461 33 L N 0.495 121.570 121.223 -0.247 0.000 2.141 33 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 33 L C 1.572 178.308 176.870 -0.224 0.000 1.094 33 L CA 1.372 56.092 54.840 -0.199 0.000 0.763 33 L CB -0.819 41.161 42.059 -0.131 0.000 0.908 33 L HN 0.624 nan 8.230 nan 0.000 0.437 34 N N 1.239 119.750 118.700 -0.315 0.000 2.642 34 N HA -0.159 4.581 4.740 -0.000 0.000 0.269 34 N C -0.321 175.051 175.510 -0.230 0.000 1.073 34 N CA 0.545 53.424 53.050 -0.285 0.000 0.748 34 N CB -0.471 37.905 38.487 -0.185 0.000 0.894 34 N HN 0.199 nan 8.380 nan 0.000 0.548 35 V N 0.072 119.813 119.914 -0.289 0.000 3.003 35 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 35 V C -1.510 174.526 176.094 -0.097 0.000 1.078 35 V CA -1.366 60.849 62.300 -0.142 0.000 1.083 35 V CB 0.484 32.274 31.823 -0.055 0.000 1.039 35 V HN 0.196 nan 8.190 nan 0.000 0.481 36 P HA 0.124 nan 4.420 nan 0.000 0.266 36 P C 0.508 177.805 177.300 -0.006 0.000 1.193 36 P CA 0.059 63.144 63.100 -0.024 0.000 0.770 36 P CB 0.304 31.999 31.700 -0.009 0.000 0.836 37 K N 1.541 121.937 120.400 -0.006 0.000 2.113 37 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 37 K C 1.542 178.161 176.600 0.031 0.000 1.047 37 K CA 1.540 57.833 56.287 0.011 0.000 0.928 37 K CB -0.046 32.457 32.500 0.004 0.000 0.716 37 K HN 0.566 nan 8.250 nan 0.000 0.446 38 E N 1.024 121.239 120.200 0.024 0.000 2.489 38 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 38 E C -0.642 175.980 176.600 0.035 0.000 1.057 38 E CA -0.062 56.354 56.400 0.026 0.000 0.866 38 E CB 0.325 30.034 29.700 0.016 0.000 0.916 38 E HN 0.092 nan 8.360 nan 0.000 0.500 39 T N 0.466 115.051 114.554 0.051 0.000 2.902 39 T HA -0.026 4.324 4.350 -0.000 0.000 0.301 39 T C 0.016 174.756 174.700 0.067 0.000 1.012 39 T CA 0.077 62.215 62.100 0.064 0.000 1.151 39 T CB 1.314 70.239 68.868 0.094 0.000 0.946 39 T HN -0.037 nan 8.240 nan 0.000 0.542 40 S N 2.615 118.338 115.700 0.039 0.000 2.499 40 S HA 0.499 4.968 4.470 -0.000 0.000 0.275 40 S C -0.386 174.217 174.600 0.005 0.000 1.257 40 S CA -0.666 57.545 58.200 0.017 0.000 1.050 40 S CB 0.051 63.254 63.200 0.005 0.000 0.937 40 S HN 0.495 nan 8.310 nan 0.000 0.490 41 V N 5.912 125.805 119.914 -0.034 0.000 3.049 41 V HA 0.615 4.734 4.120 -0.000 0.000 0.309 41 V C -0.614 175.394 176.094 -0.143 0.000 1.148 41 V CA -0.910 61.327 62.300 -0.106 0.000 0.990 41 V CB 2.204 33.891 31.823 -0.227 0.000 1.039 41 V HN 0.845 nan 8.190 nan 0.000 0.430 42 M N 4.987 124.496 119.600 -0.153 0.000 2.197 42 M HA 0.636 5.116 4.480 -0.000 0.000 0.301 42 M C -1.820 174.379 176.300 -0.169 0.000 0.987 42 M CA -0.487 54.731 55.300 -0.135 0.000 0.921 42 M CB 1.220 33.768 32.600 -0.088 0.000 1.569 42 M HN 0.616 nan 8.290 nan 0.000 0.431 43 I N 4.082 124.546 120.570 -0.177 0.000 2.389 43 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 43 I C -0.133 175.920 176.117 -0.106 0.000 0.999 43 I CA -0.763 60.434 61.300 -0.171 0.000 1.129 43 I CB 1.944 39.807 38.000 -0.229 0.000 1.288 43 I HN 0.793 nan 8.210 nan 0.000 0.444 44 A N 8.085 130.855 122.820 -0.083 0.000 2.271 44 A HA 0.818 5.138 4.320 -0.000 0.000 0.317 44 A C -0.583 176.975 177.584 -0.044 0.000 1.245 44 A CA -0.417 51.586 52.037 -0.057 0.000 0.857 44 A CB 0.512 19.482 19.000 -0.051 0.000 1.175 44 A HN 0.694 nan 8.150 nan 0.000 0.512 45 I N 1.734 122.284 120.570 -0.034 0.000 2.406 45 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 45 I C -0.051 176.059 176.117 -0.012 0.000 0.999 45 I CA -0.649 60.639 61.300 -0.021 0.000 1.124 45 I CB 1.509 39.498 38.000 -0.019 0.000 1.289 45 I HN 0.922 nan 8.210 nan 0.000 0.441 46 N N 2.719 121.416 118.700 -0.005 0.000 2.727 46 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 46 N C -0.521 174.988 175.510 -0.002 0.000 1.040 46 N CA 0.234 53.284 53.050 -0.000 0.000 0.712 46 N CB -0.659 37.828 38.487 0.000 0.000 0.912 46 N HN 0.445 nan 8.380 nan 0.000 0.545 47 V N -3.166 116.746 119.914 -0.002 0.000 2.966 47 V HA 0.773 4.893 4.120 -0.000 0.000 0.317 47 V C -2.094 174.003 176.094 0.005 0.000 1.070 47 V CA -2.138 60.160 62.300 -0.003 0.000 1.008 47 V CB 1.519 33.336 31.823 -0.010 0.000 1.070 47 V HN -0.168 nan 8.190 nan 0.000 0.457 48 P HA 0.238 nan 4.420 nan 0.000 0.267 48 P C -0.540 176.773 177.300 0.022 0.000 1.201 48 P CA 0.475 63.581 63.100 0.011 0.000 0.775 48 P CB 0.568 32.273 31.700 0.008 0.000 0.854 49 S N 0.908 116.625 115.700 0.028 0.000 2.626 49 S HA 0.210 4.680 4.470 -0.000 0.000 0.275 49 S C 0.536 175.156 174.600 0.033 0.000 1.175 49 S CA -0.737 57.492 58.200 0.048 0.000 0.982 49 S CB 0.604 63.847 63.200 0.071 0.000 1.093 49 S HN 0.246 nan 8.310 nan 0.000 0.472 50 K N 3.079 123.498 120.400 0.032 0.000 2.025 50 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 50 K C 1.712 178.313 176.600 0.002 0.000 1.049 50 K CA 1.313 57.609 56.287 0.015 0.000 0.933 50 K CB -0.072 32.437 32.500 0.014 0.000 0.714 50 K HN 0.538 nan 8.250 nan 0.000 0.438 51 K N 0.958 121.355 120.400 -0.005 0.000 2.057 51 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 51 K C 1.481 178.061 176.600 -0.033 0.000 1.049 51 K CA 1.387 57.645 56.287 -0.048 0.000 0.931 51 K CB 0.049 32.463 32.500 -0.142 0.000 0.714 51 K HN 0.054 nan 8.250 nan 0.000 0.440 52 K N -1.160 119.239 120.400 -0.002 0.000 2.413 52 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 52 K C 0.809 177.416 176.600 0.012 0.000 1.041 52 K CA 0.331 56.621 56.287 0.006 0.000 1.082 52 K CB 1.566 34.081 32.500 0.025 0.000 0.871 52 K HN 0.308 nan 8.250 nan 0.000 0.535 53 G N 2.066 110.873 108.800 0.012 0.000 4.039 53 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 53 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 53 G C 0.019 174.928 174.900 0.015 0.000 1.391 53 G CA 0.362 45.468 45.100 0.010 0.000 0.920 53 G HN 0.264 nan 8.290 nan 0.000 0.599 54 K N 0.644 121.054 120.400 0.018 0.000 2.469 54 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 54 K C -0.325 176.291 176.600 0.028 0.000 0.939 54 K CA -0.434 55.865 56.287 0.019 0.000 0.812 54 K CB 2.521 35.028 32.500 0.012 0.000 1.301 54 K HN 0.782 nan 8.250 nan 0.000 0.433 55 K N 0.166 120.582 120.400 0.027 0.000 2.617 55 K HA 0.446 4.766 4.320 -0.000 0.000 0.293 55 K C -1.724 174.885 176.600 0.014 0.000 1.034 55 K CA -0.932 55.375 56.287 0.033 0.000 0.884 55 K CB 1.340 33.879 32.500 0.064 0.000 1.541 55 K HN 0.251 nan 8.250 nan 0.000 0.409 56 D N 0.030 120.435 120.400 0.009 0.000 2.419 56 D HA 0.626 5.266 4.640 -0.000 0.000 0.234 56 D C -0.843 175.440 176.300 -0.029 0.000 1.014 56 D CA -0.390 53.604 54.000 -0.010 0.000 0.919 56 D CB 1.636 42.434 40.800 -0.003 0.000 1.366 56 D HN 0.513 nan 8.370 nan 0.000 0.490 57 I N 0.958 121.499 120.570 -0.048 0.000 2.619 57 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 57 I C -1.437 174.636 176.117 -0.072 0.000 1.100 57 I CA -1.054 60.204 61.300 -0.070 0.000 1.043 57 I CB 2.261 40.211 38.000 -0.082 0.000 1.239 57 I HN 0.018 nan 8.210 nan 0.000 0.420 58 L N 6.540 127.722 121.223 -0.067 0.000 2.343 58 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 58 L C -1.061 175.771 176.870 -0.064 0.000 0.996 58 L CA -0.323 54.472 54.840 -0.075 0.000 0.831 58 L CB 1.085 43.124 42.059 -0.033 0.000 1.232 58 L HN 0.460 nan 8.230 nan 0.000 0.413 59 K N 6.993 127.344 120.400 -0.082 0.000 2.358 59 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 59 K C -1.216 175.355 176.600 -0.048 0.000 0.956 59 K CA -0.486 55.767 56.287 -0.057 0.000 0.834 59 K CB 2.041 34.506 32.500 -0.059 0.000 1.102 59 K HN 0.522 nan 8.250 nan 0.000 0.431 60 I N 2.176 122.739 120.570 -0.012 0.000 2.418 60 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 60 I C -0.220 175.904 176.117 0.012 0.000 1.008 60 I CA -0.912 60.398 61.300 0.017 0.000 1.104 60 I CB 1.867 39.904 38.000 0.062 0.000 1.264 60 I HN 0.542 nan 8.210 nan 0.000 0.438 61 E N 4.368 124.575 120.200 0.011 0.000 2.283 61 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 61 E C 0.912 177.521 176.600 0.014 0.000 1.027 61 E CA 0.525 56.929 56.400 0.008 0.000 0.843 61 E CB 1.196 30.897 29.700 0.002 0.000 1.062 61 E HN 0.764 nan 8.360 nan 0.000 0.401 62 G N 3.794 112.600 108.800 0.010 0.000 2.162 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 62 G C 0.071 174.978 174.900 0.011 0.000 0.976 62 G CA 0.378 45.484 45.100 0.010 0.000 0.655 62 G HN 0.469 nan 8.290 nan 0.000 0.533 63 I N 0.162 120.741 120.570 0.014 0.000 2.534 63 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 63 I C -0.538 175.586 176.117 0.011 0.000 1.077 63 I CA -0.660 60.648 61.300 0.013 0.000 1.051 63 I CB 2.143 40.155 38.000 0.020 0.000 1.234 63 I HN -0.001 nan 8.210 nan 0.000 0.425 64 E N 5.938 126.142 120.200 0.007 0.000 2.063 64 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 64 E C -1.003 175.600 176.600 0.005 0.000 0.919 64 E CA -1.013 55.391 56.400 0.006 0.000 0.756 64 E CB 1.557 31.260 29.700 0.005 0.000 1.120 64 E HN 0.315 nan 8.360 nan 0.000 0.414 65 L N 3.936 125.163 121.223 0.006 0.000 2.573 65 L HA -0.123 4.217 4.340 -0.000 0.000 0.290 65 L C 0.774 177.645 176.870 0.002 0.000 1.247 65 L CA 0.873 55.714 54.840 0.002 0.000 0.876 65 L CB -0.128 41.933 42.059 0.003 0.000 1.123 65 L HN 0.396 nan 8.230 nan 0.000 0.505 66 K N 2.055 122.454 120.400 -0.002 0.000 2.118 66 K HA 0.218 4.538 4.320 -0.000 0.000 0.264 66 K C 0.708 177.310 176.600 0.004 0.000 1.000 66 K CA -0.909 55.378 56.287 0.001 0.000 0.929 66 K CB 0.912 33.411 32.500 -0.002 0.000 1.021 66 K HN 0.208 nan 8.250 nan 0.000 0.463 67 K N 1.776 122.182 120.400 0.009 0.000 2.077 67 K HA -0.264 4.056 4.320 -0.000 0.000 0.213 67 K C 1.278 177.889 176.600 0.017 0.000 1.051 67 K CA 2.251 58.547 56.287 0.014 0.000 0.929 67 K CB -0.272 32.238 32.500 0.016 0.000 0.715 67 K HN 0.737 nan 8.250 nan 0.000 0.451 68 E N 0.756 120.965 120.200 0.015 0.000 2.070 68 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 68 E C 1.902 178.511 176.600 0.014 0.000 1.004 68 E CA 1.778 58.190 56.400 0.020 0.000 0.805 68 E CB -0.383 29.326 29.700 0.015 0.000 0.744 68 E HN 0.412 nan 8.360 nan 0.000 0.451 69 D N -0.052 120.344 120.400 -0.006 0.000 2.097 69 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 69 D C 2.091 178.386 176.300 -0.008 0.000 0.989 69 D CA 0.960 54.944 54.000 -0.028 0.000 0.827 69 D CB -0.238 40.539 40.800 -0.038 0.000 0.966 69 D HN 0.020 nan 8.370 nan 0.000 0.456 70 V N 2.100 122.018 119.914 0.007 0.000 2.252 70 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 70 V C 1.910 178.023 176.094 0.032 0.000 1.056 70 V CA 1.985 64.296 62.300 0.018 0.000 1.022 70 V CB -0.441 31.394 31.823 0.020 0.000 0.641 70 V HN 0.126 nan 8.190 nan 0.000 0.445 71 D N -0.419 120.005 120.400 0.040 0.000 2.219 71 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 71 D C 2.194 178.547 176.300 0.089 0.000 0.970 71 D CA 0.953 54.988 54.000 0.058 0.000 0.851 71 D CB -0.146 40.688 40.800 0.057 0.000 0.943 71 D HN 0.505 nan 8.370 nan 0.000 0.488 72 K N 0.573 121.028 120.400 0.091 0.000 2.025 72 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 72 K C 2.356 179.055 176.600 0.164 0.000 1.049 72 K CA 0.578 56.966 56.287 0.168 0.000 0.933 72 K CB -0.013 32.497 32.500 0.017 0.000 0.714 72 K HN 0.123 nan 8.250 nan 0.000 0.438 73 I N 1.875 122.479 120.570 0.056 0.000 2.151 73 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 73 I C 2.658 178.827 176.117 0.087 0.000 1.080 73 I CA 1.692 63.024 61.300 0.053 0.000 1.339 73 I CB -0.703 37.313 38.000 0.027 0.000 1.039 73 I HN 0.261 nan 8.210 nan 0.000 0.409 74 S N 1.545 117.292 115.700 0.079 0.000 2.387 74 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 74 S C 1.973 176.618 174.600 0.075 0.000 1.035 74 S CA 1.239 59.481 58.200 0.069 0.000 1.014 74 S CB -1.037 62.197 63.200 0.058 0.000 0.836 74 S HN 0.455 nan 8.310 nan 0.000 0.466 75 L N 0.611 121.895 121.223 0.102 0.000 2.083 75 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 75 L C 2.599 179.516 176.870 0.077 0.000 1.083 75 L CA 1.350 56.234 54.840 0.074 0.000 0.752 75 L CB -0.642 41.456 42.059 0.066 0.000 0.899 75 L HN 0.351 nan 8.230 nan 0.000 0.433 76 I N -1.771 118.881 120.570 0.138 0.000 2.333 76 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 76 I C 1.171 177.334 176.117 0.076 0.000 1.106 76 I CA 0.751 62.126 61.300 0.126 0.000 1.411 76 I CB 0.061 38.160 38.000 0.166 0.000 1.082 76 I HN 0.059 nan 8.210 nan 0.000 0.420 77 S N 0.091 115.833 115.700 0.069 0.000 2.496 77 S HA 0.337 4.807 4.470 -0.000 0.000 0.221 77 S C -2.026 172.605 174.600 0.051 0.000 1.260 77 S CA -1.272 56.960 58.200 0.054 0.000 1.181 77 S CB 0.821 64.055 63.200 0.055 0.000 1.136 77 S HN -0.176 nan 8.310 nan 0.000 0.467 78 P HA -0.077 nan 4.420 nan 0.000 0.217 78 P C 0.236 177.557 177.300 0.034 0.000 1.148 78 P CA 1.151 64.272 63.100 0.034 0.000 0.828 78 P CB 0.108 31.821 31.700 0.021 0.000 0.783 79 D N -0.837 119.585 120.400 0.036 0.000 2.395 79 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 79 D C 0.392 176.738 176.300 0.078 0.000 1.146 79 D CA 0.052 54.073 54.000 0.035 0.000 0.830 79 D CB 0.120 40.926 40.800 0.010 0.000 0.958 79 D HN 0.108 nan 8.370 nan 0.000 0.501 80 V N -0.789 119.176 119.914 0.085 0.000 2.963 80 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 80 V C 0.452 176.616 176.094 0.117 0.000 1.077 80 V CA -0.140 62.225 62.300 0.108 0.000 1.124 80 V CB 1.030 32.894 31.823 0.067 0.000 0.987 80 V HN -0.099 nan 8.190 nan 0.000 0.487 81 T N 5.654 120.290 114.554 0.137 0.000 2.815 81 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 81 T C -0.345 174.382 174.700 0.044 0.000 1.000 81 T CA -0.253 61.920 62.100 0.121 0.000 0.958 81 T CB 0.888 69.896 68.868 0.233 0.000 0.944 81 T HN 0.556 nan 8.240 nan 0.000 0.442 82 I N 4.363 124.955 120.570 0.036 0.000 2.301 82 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 82 I C 0.258 176.383 176.117 0.013 0.000 1.046 82 I CA -0.615 60.696 61.300 0.018 0.000 1.282 82 I CB 0.100 38.112 38.000 0.020 0.000 1.409 82 I HN 0.517 nan 8.210 nan 0.000 0.484 83 N N 7.213 125.913 118.700 -0.000 0.000 2.437 83 N HA 0.352 5.091 4.740 -0.000 0.000 0.259 83 N C -0.388 175.121 175.510 -0.002 0.000 0.983 83 N CA -0.589 52.460 53.050 -0.002 0.000 0.937 83 N CB 2.435 40.914 38.487 -0.014 0.000 1.122 83 N HN 0.323 nan 8.380 nan 0.000 0.499 84 I N 3.944 124.516 120.570 0.003 0.000 2.352 84 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 84 I C 0.387 176.504 176.117 0.000 0.000 1.036 84 I CA -0.379 60.923 61.300 0.003 0.000 1.336 84 I CB 0.528 38.531 38.000 0.005 0.000 1.407 84 I HN 0.239 nan 8.210 nan 0.000 0.497 85 I N 7.252 127.821 120.570 -0.001 0.000 2.377 85 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 85 I C 0.198 176.314 176.117 -0.001 0.000 0.987 85 I CA -0.607 60.691 61.300 -0.002 0.000 1.185 85 I CB 1.351 39.348 38.000 -0.006 0.000 1.341 85 I HN 0.486 nan 8.210 nan 0.000 0.455 86 R N 4.313 124.812 120.500 -0.001 0.000 2.564 86 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 86 R C -0.333 175.967 176.300 -0.001 0.000 1.031 86 R CA -0.794 55.306 56.100 -0.000 0.000 0.904 86 R CB 1.521 31.822 30.300 0.001 0.000 1.199 86 R HN 0.690 nan 8.270 nan 0.000 0.443 87 N N 1.102 119.801 118.700 -0.001 0.000 2.725 87 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 87 N C 0.592 176.101 175.510 -0.002 0.000 1.103 87 N CA 0.465 53.515 53.050 -0.001 0.000 0.707 87 N CB -0.575 37.911 38.487 -0.001 0.000 1.043 87 N HN 1.113 nan 8.380 nan 0.000 0.553 88 G N -0.781 108.017 108.800 -0.003 0.000 2.189 88 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 88 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 88 G C -0.065 174.833 174.900 -0.005 0.000 0.975 88 G CA 1.062 46.159 45.100 -0.005 0.000 0.644 88 G HN 0.491 nan 8.290 nan 0.000 0.537 89 K N -0.220 120.179 120.400 -0.003 0.000 2.316 89 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 89 K C 0.062 176.661 176.600 -0.002 0.000 0.934 89 K CA -1.016 55.270 56.287 -0.002 0.000 0.802 89 K CB 2.864 35.364 32.500 -0.001 0.000 1.171 89 K HN -0.007 nan 8.250 nan 0.000 0.426 90 V N 3.705 123.618 119.914 -0.001 0.000 2.403 90 V HA -0.043 4.077 4.120 -0.000 0.000 0.265 90 V C 1.172 177.267 176.094 0.003 0.000 1.034 90 V CA 0.095 62.395 62.300 0.000 0.000 1.036 90 V CB 0.383 32.206 31.823 0.001 0.000 1.032 90 V HN 0.733 nan 8.190 nan 0.000 0.478 91 V N 1.587 121.503 119.914 0.003 0.000 3.590 91 V HA 0.410 4.530 4.120 -0.000 0.000 0.265 91 V C 0.483 176.580 176.094 0.006 0.000 1.239 91 V CA 0.559 62.862 62.300 0.004 0.000 1.117 91 V CB -0.122 31.703 31.823 0.004 0.000 0.818 91 V HN 0.862 nan 8.190 nan 0.000 0.451 92 E N 0.432 120.636 120.200 0.007 0.000 2.381 92 E HA 0.404 4.754 4.350 -0.000 0.000 0.286 92 E C -1.504 175.103 176.600 0.013 0.000 0.960 92 E CA -0.652 55.754 56.400 0.010 0.000 0.793 92 E CB 2.063 31.769 29.700 0.009 0.000 1.225 92 E HN 0.266 nan 8.360 nan 0.000 0.420 93 K N 5.141 125.551 120.400 0.017 0.000 2.425 93 K HA 0.424 4.744 4.320 -0.000 0.000 0.259 93 K C -1.132 175.483 176.600 0.025 0.000 0.978 93 K CA -0.484 55.817 56.287 0.024 0.000 0.883 93 K CB 0.709 33.227 32.500 0.029 0.000 1.110 93 K HN 0.451 nan 8.250 nan 0.000 0.436 94 L N 3.414 124.652 121.223 0.026 0.000 2.334 94 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 94 L C -0.051 176.839 176.870 0.033 0.000 1.036 94 L CA -0.974 53.882 54.840 0.026 0.000 0.807 94 L CB 1.307 43.379 42.059 0.022 0.000 1.231 94 L HN 0.368 nan 8.230 nan 0.000 0.438 95 K N 2.706 123.125 120.400 0.030 0.000 2.324 95 K HA 0.503 4.823 4.320 -0.000 0.000 0.253 95 K C -2.390 174.228 176.600 0.031 0.000 0.932 95 K CA -1.766 54.540 56.287 0.033 0.000 0.799 95 K CB 2.023 34.539 32.500 0.027 0.000 1.154 95 K HN 0.310 nan 8.250 nan 0.000 0.425 96 P HA 0.128 nan 4.420 nan 0.000 0.272 96 P C -0.941 176.379 177.300 0.032 0.000 1.223 96 P CA -0.298 62.823 63.100 0.035 0.000 0.784 96 P CB 0.854 32.578 31.700 0.041 0.000 0.923 97 Q N 1.416 121.236 119.800 0.034 0.000 2.347 97 Q HA 0.441 4.781 4.340 -0.000 0.000 0.262 97 Q C -0.252 175.771 176.000 0.038 0.000 0.980 97 Q CA -0.565 55.258 55.803 0.033 0.000 0.867 97 Q CB 1.286 30.043 28.738 0.031 0.000 1.242 97 Q HN 0.451 nan 8.270 nan 0.000 0.453 98 I N 5.050 125.642 120.570 0.037 0.000 2.337 98 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 98 I C -2.002 174.141 176.117 0.043 0.000 1.046 98 I CA -1.930 59.394 61.300 0.041 0.000 1.324 98 I CB 0.531 38.552 38.000 0.035 0.000 1.409 98 I HN 0.283 nan 8.210 nan 0.000 0.494 99 P HA 0.085 nan 4.420 nan 0.000 0.271 99 P C -0.363 176.972 177.300 0.059 0.000 1.244 99 P CA -0.109 63.024 63.100 0.055 0.000 0.793 99 P CB 0.757 32.495 31.700 0.063 0.000 0.984 100 D N -1.323 119.115 120.400 0.065 0.000 2.338 100 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 100 D C 0.237 176.598 176.300 0.101 0.000 0.997 100 D CA 1.062 55.105 54.000 0.072 0.000 0.880 100 D CB 0.253 41.091 40.800 0.063 0.000 0.980 100 D HN 0.357 nan 8.370 nan 0.000 0.509 101 E N 0.087 120.353 120.200 0.110 0.000 2.392 101 E HA 0.585 4.935 4.350 -0.000 0.000 0.269 101 E C -0.405 176.283 176.600 0.147 0.000 0.924 101 E CA -0.665 55.828 56.400 0.155 0.000 0.784 101 E CB 2.952 32.733 29.700 0.136 0.000 1.292 101 E HN -0.054 nan 8.360 nan 0.000 0.447 102 I N 1.008 121.700 120.570 0.203 0.000 2.607 102 I HA 0.179 4.348 4.170 -0.000 0.000 0.290 102 I C -0.554 175.704 176.117 0.235 0.000 1.129 102 I CA -0.760 60.659 61.300 0.197 0.000 1.042 102 I CB 2.221 40.336 38.000 0.191 0.000 1.242 102 I HN 0.100 nan 8.210 nan 0.000 0.421 103 E N 4.203 124.499 120.200 0.161 0.000 2.134 103 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 103 E C 0.653 177.351 176.600 0.164 0.000 0.959 103 E CA 0.274 56.753 56.400 0.132 0.000 0.783 103 E CB 1.815 31.558 29.700 0.072 0.000 1.095 103 E HN 0.846 nan 8.360 nan 0.000 0.399 104 G N 3.838 112.755 108.800 0.195 0.000 2.672 104 G HA2 -0.494 3.466 3.960 -0.000 0.000 0.324 104 G HA3 -0.494 3.466 3.960 -0.000 0.000 0.324 104 G C 0.833 175.859 174.900 0.210 0.000 1.286 104 G CA 1.700 46.920 45.100 0.201 0.000 1.004 104 G HN 0.656 nan 8.290 nan 0.000 0.548 105 T N -1.281 113.351 114.554 0.131 0.000 12.940 105 T HA -0.297 4.053 4.350 -0.000 0.000 0.419 105 T C 1.048 175.717 174.700 -0.052 0.000 1.444 105 T CA 2.007 64.160 62.100 0.089 0.000 2.373 105 T CB -1.185 67.723 68.868 0.068 0.000 2.821 105 T HN 1.150 nan 8.240 nan 0.000 0.696 106 L N 1.568 122.689 121.223 -0.171 0.000 2.360 106 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 106 L C 0.286 177.102 176.870 -0.090 0.000 1.057 106 L CA -0.773 53.832 54.840 -0.393 0.000 0.803 106 L CB 1.103 42.659 42.059 -0.838 0.000 1.207 106 L HN 0.160 nan 8.230 nan 0.000 0.445 107 K N 1.404 121.742 120.400 -0.103 0.000 2.213 107 K HA 0.250 4.570 4.320 -0.000 0.000 0.270 107 K C -0.690 175.970 176.600 0.101 0.000 1.002 107 K CA -0.623 55.701 56.287 0.061 0.000 0.868 107 K CB 1.400 33.915 32.500 0.026 0.000 1.093 107 K HN 0.686 nan 8.250 nan 0.000 0.454 108 C N 4.253 123.730 119.300 0.295 0.000 2.634 108 C HA 0.068 4.528 4.460 -0.000 0.000 0.418 108 C C 1.699 176.766 174.990 0.127 0.000 1.373 108 C CA 0.142 59.342 59.018 0.303 0.000 1.756 108 C CB -0.569 27.331 27.740 0.268 0.000 2.589 108 C HN 0.940 nan 8.230 nan 0.000 0.602 109 T N 1.416 116.028 114.554 0.097 0.000 3.317 109 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 109 T C 0.234 174.968 174.700 0.056 0.000 1.106 109 T CA 0.008 62.142 62.100 0.057 0.000 0.986 109 T CB -0.738 68.154 68.868 0.041 0.000 1.010 109 T HN 0.751 nan 8.240 nan 0.000 0.560 110 N N 1.815 120.554 118.700 0.064 0.000 2.546 110 N HA 0.355 5.095 4.740 -0.000 0.000 0.238 110 N C -2.219 173.310 175.510 0.032 0.000 0.984 110 N CA -2.697 50.380 53.050 0.046 0.000 0.935 110 N CB 1.845 40.360 38.487 0.046 0.000 1.122 110 N HN -0.087 nan 8.380 nan 0.000 0.510 111 P HA -0.120 nan 4.420 nan 0.000 0.218 111 P C 0.549 177.854 177.300 0.008 0.000 1.146 111 P CA 1.116 64.225 63.100 0.015 0.000 0.820 111 P CB 0.290 31.998 31.700 0.014 0.000 0.778 112 N N -1.685 117.021 118.700 0.010 0.000 2.398 112 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 112 N C -0.154 175.356 175.510 -0.001 0.000 1.122 112 N CA -0.154 52.898 53.050 0.004 0.000 0.866 112 N CB -0.524 37.968 38.487 0.007 0.000 0.970 112 N HN 0.048 nan 8.380 nan 0.000 0.462 113 C N -0.035 119.265 119.300 -0.000 0.000 2.676 113 C HA 0.129 4.589 4.460 -0.000 0.000 0.416 113 C C 2.289 177.250 174.990 -0.048 0.000 1.299 113 C CA -0.772 58.239 59.018 -0.011 0.000 2.048 113 C CB -0.819 26.921 27.740 -0.001 0.000 2.713 113 C HN 0.516 nan 8.230 nan 0.000 0.624 114 I N 3.991 124.516 120.570 -0.074 0.000 2.335 114 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 114 I C 2.553 178.566 176.117 -0.174 0.000 1.129 114 I CA 2.707 63.939 61.300 -0.114 0.000 1.402 114 I CB -0.345 37.579 38.000 -0.127 0.000 1.069 114 I HN 0.958 nan 8.210 nan 0.000 0.424 115 T N -2.082 112.325 114.554 -0.245 0.000 3.051 115 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 115 T C 1.410 176.044 174.700 -0.111 0.000 1.127 115 T CA 1.193 63.148 62.100 -0.242 0.000 1.107 115 T CB -0.542 68.163 68.868 -0.272 0.000 0.898 115 T HN 0.353 nan 8.240 nan 0.000 0.517 116 N N 0.505 119.162 118.700 -0.071 0.000 2.214 116 N HA 0.252 4.992 4.740 -0.000 0.000 0.214 116 N C 0.896 176.387 175.510 -0.032 0.000 1.132 116 N CA 0.039 53.069 53.050 -0.034 0.000 0.856 116 N CB 0.721 39.202 38.487 -0.010 0.000 1.020 116 N HN 0.546 nan 8.380 nan 0.000 0.509 117 K N -0.512 119.860 120.400 -0.047 0.000 2.544 117 K HA 0.220 4.540 4.320 -0.000 0.000 0.213 117 K C -0.038 176.537 176.600 -0.042 0.000 1.392 117 K CA 0.125 56.390 56.287 -0.036 0.000 0.980 117 K CB 1.456 33.937 32.500 -0.032 0.000 1.177 117 K HN -0.057 nan 8.250 nan 0.000 0.570 118 E N 0.920 121.083 120.200 -0.061 0.000 2.410 118 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 118 E C -1.064 175.492 176.600 -0.074 0.000 0.937 118 E CA -0.598 55.766 56.400 -0.061 0.000 0.793 118 E CB 1.842 31.501 29.700 -0.068 0.000 1.314 118 E HN -0.113 nan 8.360 nan 0.000 0.447 119 K N 1.220 121.583 120.400 -0.061 0.000 2.142 119 K HA 0.296 4.616 4.320 -0.000 0.000 0.250 119 K C -0.676 175.875 176.600 -0.082 0.000 1.148 119 K CA -0.096 56.156 56.287 -0.059 0.000 1.040 119 K CB 0.082 32.561 32.500 -0.036 0.000 1.569 119 K HN 0.091 nan 8.250 nan 0.000 0.361 120 V N 2.527 122.361 119.914 -0.134 0.000 2.495 120 V HA 0.296 4.415 4.120 -0.000 0.000 0.298 120 V C 0.205 176.192 176.094 -0.178 0.000 1.031 120 V CA -1.121 61.063 62.300 -0.194 0.000 0.871 120 V CB 1.677 33.271 31.823 -0.381 0.000 0.988 120 V HN 0.601 nan 8.190 nan 0.000 0.432 121 R N 2.964 123.410 120.500 -0.091 0.000 2.421 121 R HA 0.330 4.670 4.340 -0.000 0.000 0.305 121 R C 0.625 176.927 176.300 0.004 0.000 1.039 121 R CA 0.113 56.202 56.100 -0.020 0.000 1.003 121 R CB 0.334 30.649 30.300 0.024 0.000 0.959 121 R HN 0.993 nan 8.270 nan 0.000 0.427 122 G N 3.231 112.041 108.800 0.017 0.000 2.630 122 G HA2 0.025 3.985 3.960 -0.000 0.000 0.236 122 G HA3 0.025 3.985 3.960 -0.000 0.000 0.236 122 G C -0.783 174.127 174.900 0.015 0.000 1.248 122 G CA -0.197 44.906 45.100 0.004 0.000 0.844 122 G HN 0.615 nan 8.290 nan 0.000 0.588 123 K N 0.634 120.866 120.400 -0.280 0.000 2.589 123 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 123 K C -1.684 174.709 176.600 -0.345 0.000 0.974 123 K CA -0.614 55.571 56.287 -0.169 0.000 0.835 123 K CB 1.039 33.427 32.500 -0.187 0.000 1.272 123 K HN 0.361 nan 8.250 nan 0.000 0.444 124 F N 1.877 121.992 119.950 0.275 0.000 2.593 124 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 124 F C -0.159 175.764 175.800 0.204 0.000 1.060 124 F CA -0.901 57.217 58.000 0.195 0.000 0.940 124 F CB 1.961 41.002 39.000 0.068 0.000 1.268 124 F HN 0.207 nan 8.300 nan 0.000 0.475 125 K N 2.568 123.046 120.400 0.129 0.000 2.345 125 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 125 K C -1.370 175.270 176.600 0.067 0.000 0.934 125 K CA -0.593 55.719 56.287 0.041 0.000 0.801 125 K CB 1.215 33.526 32.500 -0.314 0.000 1.137 125 K HN 0.558 nan 8.250 nan 0.000 0.424 126 I N 5.136 125.763 120.570 0.095 0.000 2.294 126 I HA 0.071 4.241 4.170 -0.000 0.000 0.295 126 I C 0.916 177.084 176.117 0.084 0.000 1.098 126 I CA 0.256 61.612 61.300 0.093 0.000 1.277 126 I CB 0.732 38.777 38.000 0.075 0.000 1.434 126 I HN 0.778 nan 8.210 nan 0.000 0.498 127 E N 3.080 123.355 120.200 0.125 0.000 2.442 127 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 127 E C 0.433 177.075 176.600 0.069 0.000 1.030 127 E CA 0.250 56.718 56.400 0.113 0.000 0.869 127 E CB 0.640 30.468 29.700 0.213 0.000 0.857 127 E HN 0.500 nan 8.360 nan 0.000 0.505 128 S N -0.376 115.355 115.700 0.052 0.000 2.563 128 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 128 S C -0.317 174.288 174.600 0.008 0.000 1.155 128 S CA -0.703 57.503 58.200 0.010 0.000 0.928 128 S CB 1.293 64.473 63.200 -0.033 0.000 1.107 128 S HN -0.048 nan 8.310 nan 0.000 0.462 129 K N 2.445 122.848 120.400 0.006 0.000 2.348 129 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 129 K C 0.412 177.010 176.600 -0.004 0.000 1.052 129 K CA 0.036 56.327 56.287 0.007 0.000 1.004 129 K CB 0.245 32.753 32.500 0.014 0.000 0.873 129 K HN 0.591 nan 8.250 nan 0.000 0.523 130 N N 1.950 120.643 118.700 -0.012 0.000 2.640 130 N HA 0.178 4.918 4.740 -0.000 0.000 0.262 130 N C -2.718 172.774 175.510 -0.030 0.000 1.174 130 N CA -1.091 51.949 53.050 -0.018 0.000 0.791 130 N CB 1.254 39.734 38.487 -0.013 0.000 1.279 130 N HN -0.093 nan 8.380 nan 0.000 0.535 131 P HA 0.149 nan 4.420 nan 0.000 0.276 131 P C -0.563 176.710 177.300 -0.044 0.000 1.252 131 P CA -0.656 62.418 63.100 -0.043 0.000 0.802 131 P CB 1.263 32.928 31.700 -0.058 0.000 1.035 132 L N 2.055 123.260 121.223 -0.031 0.000 2.433 132 L HA 0.182 4.522 4.340 -0.000 0.000 0.275 132 L C -0.084 176.768 176.870 -0.030 0.000 1.128 132 L CA 0.716 55.545 54.840 -0.018 0.000 0.875 132 L CB -0.554 41.502 42.059 -0.004 0.000 1.171 132 L HN 0.185 nan 8.230 nan 0.000 0.463 133 K N 7.348 127.741 120.400 -0.012 0.000 2.535 133 K HA 0.469 4.789 4.320 -0.000 0.000 0.253 133 K C -1.087 175.644 176.600 0.218 0.000 0.953 133 K CA -0.233 56.057 56.287 0.006 0.000 0.863 133 K CB 1.691 34.056 32.500 -0.224 0.000 1.111 133 K HN 0.557 nan 8.250 nan 0.000 0.431 134 I N 2.893 123.635 120.570 0.286 0.000 2.355 134 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 134 I C 0.203 176.481 176.117 0.268 0.000 0.999 134 I CA -0.909 60.526 61.300 0.226 0.000 1.163 134 I CB 1.455 39.482 38.000 0.046 0.000 1.316 134 I HN 0.277 nan 8.210 nan 0.000 0.454 135 R N 5.912 126.458 120.500 0.076 0.000 2.312 135 R HA 0.425 4.765 4.340 -0.000 0.000 0.311 135 R C -0.656 175.588 176.300 -0.093 0.000 1.004 135 R CA -0.330 55.591 56.100 -0.298 0.000 0.902 135 R CB 1.258 31.147 30.300 -0.685 0.000 1.073 135 R HN 0.779 nan 8.270 nan 0.000 0.457 136 C N 5.808 125.083 119.300 -0.042 0.000 2.585 136 C HA 0.213 4.673 4.460 -0.000 0.000 0.406 136 C C 1.015 175.870 174.990 -0.226 0.000 1.312 136 C CA -0.420 58.530 59.018 -0.113 0.000 1.924 136 C CB -0.666 27.067 27.740 -0.012 0.000 2.578 136 C HN 0.996 nan 8.230 nan 0.000 0.580 137 Y N 3.015 123.118 120.300 -0.329 0.000 2.352 137 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 137 Y C 1.679 177.346 175.900 -0.387 0.000 1.136 137 Y CA 2.052 59.927 58.100 -0.374 0.000 1.227 137 Y CB -0.340 37.813 38.460 -0.511 0.000 0.991 137 Y HN 0.855 nan 8.280 nan 0.000 0.545 138 Y N -1.687 118.581 120.300 -0.054 0.000 2.153 138 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 138 Y C 2.644 178.505 175.900 -0.064 0.000 1.119 138 Y CA 1.367 59.431 58.100 -0.060 0.000 1.116 138 Y CB -0.883 37.525 38.460 -0.086 0.000 1.004 138 Y HN 0.243 nan 8.280 nan 0.000 0.501 139 C N -0.953 118.401 119.300 0.090 0.000 2.799 139 C HA 0.341 4.801 4.460 -0.000 0.000 0.267 139 C C 0.967 175.930 174.990 -0.044 0.000 1.257 139 C CA -0.155 58.877 59.018 0.022 0.000 1.702 139 C CB -0.826 26.930 27.740 0.027 0.000 1.934 139 C HN 0.684 nan 8.230 nan 0.000 0.594 140 E N -0.324 119.812 120.200 -0.107 0.000 3.799 140 E HA -0.174 4.176 4.350 -0.000 0.000 0.320 140 E C -0.379 176.055 176.600 -0.276 0.000 0.760 140 E CA 0.956 57.232 56.400 -0.207 0.000 1.153 140 E CB -0.760 28.851 29.700 -0.149 0.000 1.589 140 E HN 0.661 nan 8.360 nan 0.000 0.448 141 K N 0.246 120.543 120.400 -0.172 0.000 2.144 141 K HA 0.342 4.662 4.320 -0.000 0.000 0.270 141 K C -0.022 176.475 176.600 -0.173 0.000 1.005 141 K CA -0.168 56.041 56.287 -0.129 0.000 0.932 141 K CB 0.322 32.821 32.500 -0.003 0.000 1.021 141 K HN -0.122 nan 8.250 nan 0.000 0.462 142 F N 1.830 121.799 119.950 0.032 0.000 2.412 142 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 142 F C 1.066 176.886 175.800 0.033 0.000 1.102 142 F CA -0.513 57.505 58.000 0.031 0.000 1.196 142 F CB 0.363 39.368 39.000 0.008 0.000 1.144 142 F HN 0.157 nan 8.300 nan 0.000 0.541 143 L N 3.265 124.614 121.223 0.209 0.000 2.506 143 L HA -0.040 4.300 4.340 -0.000 0.000 0.281 143 L C 0.867 177.789 176.870 0.086 0.000 1.228 143 L CA -0.002 54.896 54.840 0.097 0.000 0.850 143 L CB 0.275 42.325 42.059 -0.015 0.000 1.110 143 L HN 0.694 nan 8.230 nan 0.000 0.496 144 N N 0.243 118.974 118.700 0.052 0.000 2.205 144 N HA 0.107 4.847 4.740 -0.000 0.000 0.201 144 N C -0.332 175.187 175.510 0.015 0.000 1.128 144 N CA -0.280 52.792 53.050 0.038 0.000 0.867 144 N CB 0.659 39.169 38.487 0.039 0.000 0.996 144 N HN 0.695 nan 8.380 nan 0.000 0.503 145 E N -0.568 119.631 120.200 -0.002 0.000 2.419 145 E HA 0.160 4.510 4.350 -0.000 0.000 0.285 145 E C -1.847 174.718 176.600 -0.058 0.000 1.079 145 E CA -0.658 55.734 56.400 -0.014 0.000 0.864 145 E CB 1.502 31.202 29.700 0.001 0.000 1.216 145 E HN -0.116 nan 8.360 nan 0.000 0.428 146 V N 5.164 125.042 119.914 -0.060 0.000 2.372 146 V HA 0.356 4.476 4.120 -0.000 0.000 0.261 146 V C 0.025 176.058 176.094 -0.101 0.000 1.055 146 V CA 0.094 62.311 62.300 -0.138 0.000 0.930 146 V CB 0.137 31.910 31.823 -0.085 0.000 1.031 146 V HN 0.418 nan 8.190 nan 0.000 0.479 147 I N 5.520 125.975 120.570 -0.192 0.000 2.418 147 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 147 I C -0.335 175.681 176.117 -0.169 0.000 1.008 147 I CA -0.284 60.974 61.300 -0.071 0.000 1.104 147 I CB 1.626 39.610 38.000 -0.025 0.000 1.264 147 I HN 0.347 nan 8.210 nan 0.000 0.438 148 F N 0.000 119.934 119.950 -0.027 0.000 2.286 148 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 148 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 148 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 148 F HN 0.000 nan 8.300 nan 0.000 0.574