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 3dsn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTASFTAT ATLVEPARIT LTYKEGAPIT IMXNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAXXKYTD AVTVTVSNQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.349 121.751 120.400 0.004 0.000 2.249 2 D HA 0.608 5.246 4.640 -0.002 0.000 0.246 2 D C -0.381 175.923 176.300 0.006 0.000 1.114 2 D CA 0.360 54.363 54.000 0.005 0.000 0.854 2 D CB 1.115 41.918 40.800 0.005 0.000 1.132 2 D HN 0.460 nan 8.370 nan 0.000 0.461 3 L N 1.523 122.750 121.223 0.007 0.000 2.342 3 L HA 0.614 4.953 4.340 -0.002 0.000 0.271 3 L C 0.596 177.472 176.870 0.010 0.000 1.008 3 L CA -0.814 54.031 54.840 0.008 0.000 0.818 3 L CB 2.020 44.084 42.059 0.008 0.000 1.296 3 L HN 0.365 nan 8.230 nan 0.000 0.427 4 T N -0.769 113.793 114.554 0.013 0.000 2.916 4 T HA 0.936 5.284 4.350 -0.002 0.000 0.292 4 T C -0.582 174.132 174.700 0.022 0.000 1.055 4 T CA -0.625 61.485 62.100 0.017 0.000 1.009 4 T CB 2.504 71.381 68.868 0.015 0.000 1.118 4 T HN 0.843 nan 8.240 nan 0.000 0.497 5 A N 0.966 123.804 122.820 0.030 0.000 2.588 5 A HA 0.970 5.288 4.320 -0.002 0.000 0.290 5 A C -0.504 177.114 177.584 0.056 0.000 1.136 5 A CA -0.524 51.539 52.037 0.044 0.000 0.681 5 A CB 1.238 20.267 19.000 0.048 0.000 1.282 5 A HN 1.970 nan 8.150 nan 0.000 0.421 6 S N -0.871 114.878 115.700 0.082 0.000 2.579 6 S HA 0.880 5.349 4.470 -0.002 0.000 0.272 6 S C -1.213 173.500 174.600 0.189 0.000 1.141 6 S CA -0.548 57.709 58.200 0.095 0.000 0.843 6 S CB 1.538 64.764 63.200 0.044 0.000 1.122 6 S HN 1.773 nan 8.310 nan 0.000 0.468 7 F N 0.241 120.191 119.950 0.000 0.000 2.665 7 F HA 0.542 5.067 4.527 -0.002 0.000 0.308 7 F C -0.813 174.988 175.800 0.000 0.000 1.112 7 F CA -0.212 57.788 58.000 0.000 0.000 0.972 7 F CB 2.173 41.173 39.000 0.000 0.000 1.295 7 F HN 0.694 nan 8.300 nan 0.000 0.440 8 T N 4.340 118.695 114.554 -0.331 0.000 2.747 8 T HA 0.592 4.940 4.350 -0.002 0.000 0.301 8 T C 0.088 174.853 174.700 0.109 0.000 0.952 8 T CA -0.178 61.856 62.100 -0.110 0.000 0.983 8 T CB 0.352 69.103 68.868 -0.194 0.000 0.930 8 T HN 0.744 nan 8.240 nan 0.000 0.494 9 A N 4.075 127.005 122.820 0.183 0.000 2.498 9 A HA 0.526 4.845 4.320 -0.002 0.000 0.239 9 A C 0.927 178.570 177.584 0.099 0.000 1.068 9 A CA -0.433 51.709 52.037 0.173 0.000 0.766 9 A CB -0.009 19.058 19.000 0.113 0.000 1.003 9 A HN 0.797 nan 8.150 nan 0.000 0.497 10 T N -1.068 113.544 114.554 0.097 0.000 2.893 10 T HA 0.815 5.164 4.350 -0.002 0.000 0.291 10 T C -0.518 174.209 174.700 0.046 0.000 1.028 10 T CA -0.057 62.079 62.100 0.060 0.000 0.995 10 T CB 1.837 70.743 68.868 0.064 0.000 1.051 10 T HN 1.924 nan 8.240 nan 0.000 0.470 11 A N 1.461 124.299 122.820 0.031 0.000 2.539 11 A HA 0.794 5.113 4.320 -0.002 0.000 0.296 11 A C -0.422 177.173 177.584 0.018 0.000 1.073 11 A CA -0.951 51.100 52.037 0.024 0.000 0.700 11 A CB 1.723 20.735 19.000 0.020 0.000 1.296 11 A HN 0.860 nan 8.150 nan 0.000 0.405 12 T N 2.682 117.246 114.554 0.016 0.000 2.786 12 T HA 0.583 4.931 4.350 -0.002 0.000 0.283 12 T C -0.508 174.198 174.700 0.010 0.000 0.992 12 T CA -0.212 61.895 62.100 0.012 0.000 0.954 12 T CB 0.372 69.248 68.868 0.012 0.000 0.934 12 T HN 0.456 nan 8.240 nan 0.000 0.440 13 L N 3.743 124.971 121.223 0.009 0.000 2.334 13 L HA 0.857 5.195 4.340 -0.002 0.000 0.276 13 L C -0.000 176.874 176.870 0.007 0.000 1.014 13 L CA -1.357 53.488 54.840 0.007 0.000 0.815 13 L CB 1.602 43.665 42.059 0.007 0.000 1.268 13 L HN 0.421 nan 8.230 nan 0.000 0.428 14 V N -0.490 119.428 119.914 0.006 0.000 2.823 14 V HA 0.588 4.706 4.120 -0.002 0.000 0.312 14 V C -0.787 175.311 176.094 0.006 0.000 1.072 14 V CA -0.741 61.563 62.300 0.006 0.000 0.937 14 V CB 2.151 33.977 31.823 0.006 0.000 1.013 14 V HN 0.805 nan 8.190 nan 0.000 0.430 15 E N 3.934 124.139 120.200 0.007 0.000 2.102 15 E HA 0.647 4.996 4.350 -0.002 0.000 0.263 15 E C -2.373 174.233 176.600 0.009 0.000 0.894 15 E CA -1.494 54.910 56.400 0.008 0.000 0.746 15 E CB 1.082 30.789 29.700 0.011 0.000 1.129 15 E HN 0.855 nan 8.360 nan 0.000 0.416 16 P HA 0.231 nan 4.420 nan 0.000 0.273 16 P C -1.281 176.026 177.300 0.012 0.000 1.250 16 P CA -0.607 62.498 63.100 0.008 0.000 0.793 16 P CB 0.825 32.528 31.700 0.005 0.000 1.011 17 A N 1.706 124.534 122.820 0.014 0.000 2.280 17 A HA 0.397 4.716 4.320 -0.002 0.000 0.320 17 A C 0.065 177.662 177.584 0.021 0.000 1.366 17 A CA -0.642 51.409 52.037 0.022 0.000 0.938 17 A CB -0.011 19.002 19.000 0.021 0.000 1.157 17 A HN 0.411 nan 8.150 nan 0.000 0.536 18 R N 2.737 123.251 120.500 0.024 0.000 2.255 18 R HA 0.541 4.879 4.340 -0.002 0.000 0.326 18 R C -1.024 175.298 176.300 0.036 0.000 0.986 18 R CA -0.520 55.591 56.100 0.018 0.000 0.847 18 R CB 1.368 31.668 30.300 0.000 0.000 1.111 18 R HN 0.525 nan 8.270 nan 0.000 0.452 19 I N 2.978 123.571 120.570 0.037 0.000 2.436 19 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 19 I C 0.479 176.622 176.117 0.043 0.000 1.010 19 I CA -0.502 60.834 61.300 0.061 0.000 1.098 19 I CB 1.741 39.774 38.000 0.055 0.000 1.266 19 I HN 0.660 nan 8.210 nan 0.000 0.434 20 T N 3.888 118.473 114.554 0.052 0.000 2.930 20 T HA 0.845 5.194 4.350 -0.002 0.000 0.290 20 T C -0.884 173.863 174.700 0.079 0.000 1.052 20 T CA -0.861 61.267 62.100 0.047 0.000 1.017 20 T CB 2.600 71.482 68.868 0.024 0.000 1.137 20 T HN 0.334 nan 8.240 nan 0.000 0.511 21 L N 1.061 122.334 121.223 0.083 0.000 2.516 21 L HA 0.615 4.954 4.340 -0.002 0.000 0.267 21 L C -0.950 175.996 176.870 0.128 0.000 0.957 21 L CA -0.097 54.817 54.840 0.123 0.000 0.860 21 L CB 2.317 44.452 42.059 0.127 0.000 1.265 21 L HN 0.993 nan 8.230 nan 0.000 0.403 22 T N 3.844 118.483 114.554 0.141 0.000 2.779 22 T HA 0.399 4.747 4.350 -0.002 0.000 0.280 22 T C -1.384 173.445 174.700 0.214 0.000 0.987 22 T CA -0.120 62.064 62.100 0.140 0.000 0.966 22 T CB 0.884 69.800 68.868 0.081 0.000 0.933 22 T HN 0.368 nan 8.240 nan 0.000 0.442 23 Y N 2.951 123.303 120.300 0.087 0.000 2.342 23 Y HA 0.460 5.009 4.550 -0.002 0.000 0.338 23 Y C 0.034 175.983 175.900 0.083 0.000 0.965 23 Y CA -1.178 56.981 58.100 0.098 0.000 1.159 23 Y CB 0.892 39.420 38.460 0.114 0.000 1.157 23 Y HN 0.472 nan 8.280 nan 0.000 0.486 24 K N 5.902 126.032 120.400 -0.450 0.000 2.292 24 K HA 0.191 4.510 4.320 -0.002 0.000 0.270 24 K C -0.394 175.808 176.600 -0.664 0.000 1.062 24 K CA -0.404 55.650 56.287 -0.389 0.000 0.916 24 K CB 0.509 32.907 32.500 -0.169 0.000 1.166 24 K HN 0.773 nan 8.250 nan 0.000 0.458 25 E N 1.949 121.843 120.200 -0.510 0.000 2.608 25 E HA -0.067 4.281 4.350 -0.002 0.000 0.259 25 E C 0.308 176.820 176.600 -0.148 0.000 0.951 25 E CA 0.120 56.360 56.400 -0.266 0.000 0.945 25 E CB 0.589 30.279 29.700 -0.016 0.000 0.916 25 E HN 0.755 nan 8.360 nan 0.000 0.477 26 G N 2.111 110.865 108.800 -0.078 0.000 2.543 26 G HA2 0.452 4.411 3.960 -0.002 0.000 0.290 26 G HA3 0.452 4.411 3.960 -0.002 0.000 0.290 26 G C -0.327 174.562 174.900 -0.017 0.000 1.310 26 G CA -0.089 44.990 45.100 -0.035 0.000 1.025 26 G HN 0.709 nan 8.290 nan 0.000 0.502 27 A N 0.328 123.135 122.820 -0.021 0.000 2.536 27 A HA 0.451 4.770 4.320 -0.002 0.000 0.234 27 A C -1.397 176.177 177.584 -0.017 0.000 1.076 27 A CA -0.341 51.684 52.037 -0.020 0.000 0.769 27 A CB -0.481 18.501 19.000 -0.030 0.000 1.020 27 A HN 0.563 nan 8.150 nan 0.000 0.508 28 P HA 0.421 nan 4.420 nan 0.000 0.274 28 P C -0.847 176.430 177.300 -0.039 0.000 1.237 28 P CA -0.159 62.934 63.100 -0.011 0.000 0.793 28 P CB 0.472 32.172 31.700 -0.000 0.000 0.977 29 I N 0.934 121.469 120.570 -0.058 0.000 2.428 29 I HA 0.281 4.450 4.170 -0.002 0.000 0.296 29 I C 0.776 176.832 176.117 -0.102 0.000 0.985 29 I CA 0.046 61.280 61.300 -0.110 0.000 1.260 29 I CB 1.394 39.277 38.000 -0.194 0.000 1.389 29 I HN 0.346 nan 8.210 nan 0.000 0.484 30 T N 4.618 119.105 114.554 -0.111 0.000 2.772 30 T HA 0.611 4.960 4.350 -0.002 0.000 0.288 30 T C -0.229 174.408 174.700 -0.107 0.000 0.994 30 T CA -0.596 61.451 62.100 -0.089 0.000 0.951 30 T CB 0.307 69.134 68.868 -0.069 0.000 0.933 30 T HN 0.292 nan 8.240 nan 0.000 0.447 31 I N 4.455 124.969 120.570 -0.093 0.000 2.452 31 I HA 0.152 4.320 4.170 -0.002 0.000 0.287 31 I C 0.994 177.069 176.117 -0.071 0.000 1.079 31 I CA -0.388 60.856 61.300 -0.093 0.000 1.387 31 I CB 0.587 38.540 38.000 -0.077 0.000 1.404 31 I HN 0.569 nan 8.210 nan 0.000 0.522 35 G N -0.072 108.699 108.800 -0.049 0.000 2.132 35 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.228 35 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.228 35 G C -0.955 173.900 174.900 -0.075 0.000 1.000 35 G CA -0.012 45.051 45.100 -0.061 0.000 0.693 35 G HN 0.405 nan 8.290 nan 0.000 0.515 36 N N 0.299 118.951 118.700 -0.081 0.000 2.443 36 N HA 0.660 5.399 4.740 -0.002 0.000 0.295 36 N C 0.806 176.231 175.510 -0.142 0.000 1.076 36 N CA -0.492 52.496 53.050 -0.103 0.000 0.919 36 N CB 1.318 39.757 38.487 -0.081 0.000 1.176 36 N HN 0.628 nan 8.380 nan 0.000 0.487 37 I N -2.138 118.307 120.570 -0.208 0.000 2.612 37 I HA 0.414 4.583 4.170 -0.002 0.000 0.295 37 I C 0.323 176.327 176.117 -0.188 0.000 1.011 37 I CA -0.745 60.406 61.300 -0.247 0.000 1.326 37 I CB 0.847 38.591 38.000 -0.427 0.000 1.427 37 I HN 0.165 nan 8.210 nan 0.000 0.537 38 D N 2.921 123.224 120.400 -0.160 0.000 2.414 38 D HA 0.066 4.705 4.640 -0.002 0.000 0.242 38 D C -0.159 176.070 176.300 -0.119 0.000 1.129 38 D CA 0.262 54.191 54.000 -0.118 0.000 0.885 38 D CB 1.365 42.107 40.800 -0.097 0.000 1.198 38 D HN 0.697 nan 8.370 nan 0.000 0.437 39 T N 1.773 116.277 114.554 -0.085 0.000 2.828 39 T HA 0.025 4.373 4.350 -0.002 0.000 0.290 39 T C 0.290 174.959 174.700 -0.053 0.000 1.019 39 T CA -0.044 62.017 62.100 -0.064 0.000 1.031 39 T CB 0.382 69.225 68.868 -0.042 0.000 1.001 39 T HN 0.457 nan 8.240 nan 0.000 0.531 40 E N 0.110 120.291 120.200 -0.033 0.000 3.170 40 E HA -0.173 4.176 4.350 -0.002 0.000 0.284 40 E C -0.146 176.430 176.600 -0.039 0.000 0.967 40 E CA 0.368 56.754 56.400 -0.024 0.000 0.919 40 E CB -1.740 27.942 29.700 -0.029 0.000 1.469 40 E HN 0.618 nan 8.360 nan 0.000 0.444 41 L N 1.306 122.496 121.223 -0.055 0.000 2.534 41 L HA -0.014 4.325 4.340 -0.002 0.000 0.271 41 L C 1.041 177.892 176.870 -0.031 0.000 1.178 41 L CA -0.204 54.599 54.840 -0.063 0.000 0.907 41 L CB 0.014 42.011 42.059 -0.103 0.000 1.164 41 L HN 0.086 nan 8.230 nan 0.000 0.482 42 L N 5.746 126.953 121.223 -0.027 0.000 2.617 42 L HA -0.009 4.330 4.340 -0.002 0.000 0.282 42 L C 1.016 177.901 176.870 0.024 0.000 1.174 42 L CA 0.573 55.420 54.840 0.012 0.000 1.016 42 L CB 0.680 42.731 42.059 -0.013 0.000 1.337 42 L HN 0.430 nan 8.230 nan 0.000 0.460 43 V N 4.320 124.263 119.914 0.049 0.000 2.343 43 V HA 0.067 4.186 4.120 -0.002 0.000 0.247 43 V C 1.341 177.511 176.094 0.127 0.000 1.051 43 V CA 1.510 63.842 62.300 0.054 0.000 1.036 43 V CB -1.137 30.703 31.823 0.027 0.000 0.654 43 V HN 0.942 nan 8.190 nan 0.000 0.451 44 G N -1.801 107.102 108.800 0.172 0.000 2.547 44 G HA2 0.494 4.453 3.960 -0.002 0.000 0.291 44 G HA3 0.494 4.453 3.960 -0.002 0.000 0.291 44 G C -1.238 173.741 174.900 0.131 0.000 1.471 44 G CA -0.370 44.770 45.100 0.066 0.000 0.798 44 G HN -0.059 nan 8.290 nan 0.000 0.504 45 T N 1.170 115.694 114.554 -0.049 0.000 2.779 45 T HA 0.593 4.942 4.350 -0.002 0.000 0.280 45 T C -0.065 174.672 174.700 0.061 0.000 0.987 45 T CA -0.253 61.890 62.100 0.071 0.000 0.966 45 T CB 1.180 70.114 68.868 0.110 0.000 0.933 45 T HN 0.381 nan 8.240 nan 0.000 0.442 46 L N 3.088 124.392 121.223 0.135 0.000 2.295 46 L HA 0.492 4.831 4.340 -0.002 0.000 0.285 46 L C 0.243 177.178 176.870 0.108 0.000 1.035 46 L CA -0.564 54.420 54.840 0.240 0.000 0.806 46 L CB 1.449 43.730 42.059 0.370 0.000 1.214 46 L HN 0.606 nan 8.230 nan 0.000 0.426 47 T N 4.325 118.950 114.554 0.118 0.000 2.842 47 T HA 0.374 4.722 4.350 -0.002 0.000 0.308 47 T C -0.457 174.320 174.700 0.129 0.000 1.041 47 T CA -0.376 61.757 62.100 0.055 0.000 0.964 47 T CB 1.019 69.894 68.868 0.012 0.000 0.972 47 T HN 0.185 nan 8.240 nan 0.000 0.460 48 L N 3.953 125.285 121.223 0.181 0.000 2.305 48 L HA 0.760 5.099 4.340 -0.002 0.000 0.281 48 L C 0.434 177.442 176.870 0.231 0.000 1.085 48 L CA 0.558 55.559 54.840 0.269 0.000 0.813 48 L CB 0.332 42.642 42.059 0.418 0.000 1.157 48 L HN 0.735 nan 8.230 nan 0.000 0.436 49 G N 1.455 110.329 108.800 0.123 0.000 2.866 49 G HA2 0.542 4.501 3.960 -0.002 0.000 0.289 49 G HA3 0.542 4.501 3.960 -0.002 0.000 0.289 49 G C 0.258 175.063 174.900 -0.157 0.000 1.396 49 G CA -0.205 44.816 45.100 -0.132 0.000 0.848 49 G HN 1.223 nan 8.290 nan 0.000 0.515 50 G N -1.522 107.101 108.800 -0.294 0.000 2.320 50 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.242 50 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.242 50 G C 0.678 175.493 174.900 -0.142 0.000 1.033 50 G CA 1.206 46.210 45.100 -0.160 0.000 0.620 50 G HN 1.972 nan 8.290 nan 0.000 0.517 51 Y N 0.951 121.257 120.300 0.010 0.000 2.511 51 Y HA 0.627 5.175 4.550 -0.002 0.000 0.347 51 Y C 0.800 176.705 175.900 0.009 0.000 1.257 51 Y CA -0.702 57.404 58.100 0.010 0.000 1.469 51 Y CB 0.532 39.003 38.460 0.018 0.000 1.353 51 Y HN 0.300 nan 8.280 nan 0.000 0.617 52 K N 1.205 121.759 120.400 0.257 0.000 2.270 52 K HA 0.145 4.463 4.320 -0.002 0.000 0.276 52 K C -0.472 176.275 176.600 0.245 0.000 1.023 52 K CA -0.352 56.031 56.287 0.161 0.000 0.955 52 K CB 0.501 33.060 32.500 0.099 0.000 0.975 52 K HN 0.913 nan 8.250 nan 0.000 0.471 53 T N 2.126 116.773 114.554 0.154 0.000 2.908 53 T HA 0.166 4.515 4.350 -0.002 0.000 0.301 53 T C 1.002 175.766 174.700 0.106 0.000 1.019 53 T CA 1.134 63.323 62.100 0.147 0.000 1.152 53 T CB 0.561 69.478 68.868 0.082 0.000 0.966 53 T HN 0.896 nan 8.240 nan 0.000 0.540 54 G N 3.103 111.958 108.800 0.093 0.000 2.307 54 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.210 54 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.210 54 G C 0.422 175.334 174.900 0.020 0.000 1.005 54 G CA -0.189 44.940 45.100 0.048 0.000 0.634 54 G HN 0.820 nan 8.290 nan 0.000 0.496 55 T N 2.878 117.443 114.554 0.019 0.000 2.891 55 T HA 0.424 4.772 4.350 -0.002 0.000 0.296 55 T C 0.957 175.578 174.700 -0.131 0.000 1.025 55 T CA 1.288 63.336 62.100 -0.086 0.000 1.149 55 T CB 0.813 69.543 68.868 -0.230 0.000 1.007 55 T HN 1.089 nan 8.240 nan 0.000 0.528 56 T N -0.630 113.866 114.554 -0.098 0.000 2.948 56 T HA 0.449 4.798 4.350 -0.002 0.000 0.285 56 T C 1.621 176.289 174.700 -0.054 0.000 1.019 56 T CA -0.410 61.654 62.100 -0.060 0.000 1.013 56 T CB 1.483 70.333 68.868 -0.032 0.000 1.117 56 T HN 0.438 nan 8.240 nan 0.000 0.533 57 S N 0.055 115.752 115.700 -0.005 0.000 2.406 57 S HA -0.115 4.353 4.470 -0.002 0.000 0.228 57 S C 1.992 176.586 174.600 -0.009 0.000 1.020 57 S CA 1.156 59.376 58.200 0.033 0.000 0.965 57 S CB -1.467 61.781 63.200 0.079 0.000 0.798 57 S HN 1.008 nan 8.310 nan 0.000 0.488 58 T N 0.501 115.044 114.554 -0.019 0.000 3.118 58 T HA 0.057 4.406 4.350 -0.002 0.000 0.260 58 T C 1.697 176.373 174.700 -0.041 0.000 1.139 58 T CA 0.884 62.967 62.100 -0.029 0.000 1.085 58 T CB -0.536 68.317 68.868 -0.024 0.000 0.934 58 T HN 0.586 nan 8.240 nan 0.000 0.518 59 S N 0.228 115.899 115.700 -0.048 0.000 2.575 59 S HA 0.300 4.768 4.470 -0.002 0.000 0.215 59 S C 0.317 174.871 174.600 -0.077 0.000 0.966 59 S CA -0.638 57.528 58.200 -0.058 0.000 0.911 59 S CB -0.256 62.910 63.200 -0.057 0.000 0.780 59 S HN 0.313 nan 8.310 nan 0.000 0.514 60 V N 2.928 122.792 119.914 -0.082 0.000 2.384 60 V HA 0.554 4.673 4.120 -0.002 0.000 0.287 60 V C -0.655 175.372 176.094 -0.112 0.000 1.020 60 V CA -0.807 61.420 62.300 -0.121 0.000 0.850 60 V CB 1.248 33.019 31.823 -0.087 0.000 0.987 60 V HN 0.387 nan 8.190 nan 0.000 0.436 61 N N 3.863 122.461 118.700 -0.171 0.000 2.504 61 N HA 0.463 5.202 4.740 -0.002 0.000 0.280 61 N C -1.362 174.042 175.510 -0.176 0.000 1.052 61 N CA -0.477 52.513 53.050 -0.100 0.000 0.887 61 N CB 1.028 39.466 38.487 -0.081 0.000 1.323 61 N HN 0.372 nan 8.380 nan 0.000 0.509 62 F N 1.697 121.574 119.950 -0.121 0.000 2.421 62 F HA 0.328 4.854 4.527 -0.002 0.000 0.358 62 F C 1.220 176.965 175.800 -0.092 0.000 1.115 62 F CA -0.281 57.657 58.000 -0.102 0.000 1.160 62 F CB 0.954 39.886 39.000 -0.113 0.000 1.123 62 F HN 0.248 nan 8.300 nan 0.000 0.508 63 T N -0.177 114.403 114.554 0.043 0.000 2.924 63 T HA 0.786 5.135 4.350 -0.002 0.000 0.291 63 T C -1.036 173.653 174.700 -0.020 0.000 1.045 63 T CA -0.863 61.238 62.100 0.002 0.000 1.015 63 T CB 2.501 71.352 68.868 -0.028 0.000 1.103 63 T HN 0.466 nan 8.240 nan 0.000 0.496 64 D N 0.034 120.411 120.400 -0.039 0.000 2.652 64 D HA 0.577 5.215 4.640 -0.002 0.000 0.285 64 D C 1.199 177.463 176.300 -0.060 0.000 1.173 64 D CA -0.603 53.355 54.000 -0.070 0.000 0.981 64 D CB 0.915 41.641 40.800 -0.123 0.000 1.440 64 D HN 0.644 nan 8.370 nan 0.000 0.485 65 A N 0.138 122.917 122.820 -0.069 0.000 1.933 65 A HA 0.121 4.439 4.320 -0.002 0.000 0.218 65 A C 2.113 179.672 177.584 -0.043 0.000 1.175 65 A CA 2.606 54.612 52.037 -0.052 0.000 0.628 65 A CB -1.301 17.666 19.000 -0.055 0.000 0.814 65 A HN 0.764 nan 8.150 nan 0.000 0.444 66 A N -1.451 121.339 122.820 -0.049 0.000 1.908 66 A HA 0.232 4.551 4.320 -0.002 0.000 0.218 66 A C 2.308 179.884 177.584 -0.013 0.000 1.181 66 A CA 1.981 54.000 52.037 -0.030 0.000 0.627 66 A CB -1.284 17.697 19.000 -0.032 0.000 0.818 66 A HN 2.013 nan 8.150 nan 0.000 0.445 67 G N -0.816 107.976 108.800 -0.014 0.000 2.153 67 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 67 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 67 G C -0.041 174.867 174.900 0.014 0.000 0.994 67 G CA 0.593 45.690 45.100 -0.005 0.000 0.698 67 G HN 0.691 nan 8.290 nan 0.000 0.521 68 D N 1.370 121.793 120.400 0.038 0.000 2.363 68 D HA 0.404 5.043 4.640 -0.002 0.000 0.263 68 D C -1.777 174.569 176.300 0.077 0.000 1.258 68 D CA -1.480 52.574 54.000 0.089 0.000 0.907 68 D CB 0.708 41.598 40.800 0.150 0.000 1.107 68 D HN 0.172 nan 8.370 nan 0.000 0.495 69 P HA 0.012 nan 4.420 nan 0.000 0.264 69 P C 0.288 177.468 177.300 -0.199 0.000 1.193 69 P CA 0.387 63.458 63.100 -0.047 0.000 0.763 69 P CB 0.379 32.060 31.700 -0.031 0.000 0.810 70 M N -0.437 118.984 119.600 -0.299 0.000 3.007 70 M HA -0.244 4.235 4.480 -0.002 0.000 0.210 70 M C -0.855 174.977 176.300 -0.780 0.000 0.585 70 M CA 1.420 56.364 55.300 -0.593 0.000 0.804 70 M CB -1.918 30.188 32.600 -0.824 0.000 2.870 70 M HN 0.324 nan 8.290 nan 0.000 0.297 71 Y N 0.312 120.612 120.300 -0.001 0.000 2.457 71 Y HA 0.727 5.276 4.550 -0.002 0.000 0.343 71 Y C -0.137 175.758 175.900 -0.008 0.000 0.994 71 Y CA -1.160 56.945 58.100 0.007 0.000 1.031 71 Y CB 1.228 39.701 38.460 0.022 0.000 1.246 71 Y HN -0.025 nan 8.280 nan 0.000 0.449 72 L N 2.964 124.277 121.223 0.150 0.000 2.312 72 L HA 0.540 4.878 4.340 -0.002 0.000 0.281 72 L C -0.245 176.641 176.870 0.027 0.000 1.070 72 L CA -0.378 54.485 54.840 0.038 0.000 0.805 72 L CB 1.332 43.395 42.059 0.008 0.000 1.174 72 L HN 0.675 nan 8.230 nan 0.000 0.434 73 T N 2.708 117.188 114.554 -0.123 0.000 2.758 73 T HA 0.505 4.854 4.350 -0.002 0.000 0.285 73 T C -0.516 173.977 174.700 -0.345 0.000 0.981 73 T CA -0.301 61.718 62.100 -0.136 0.000 0.965 73 T CB 0.475 69.298 68.868 -0.075 0.000 0.927 73 T HN 0.065 nan 8.240 nan 0.000 0.448 74 F N 1.863 121.554 119.950 -0.431 0.000 2.421 74 F HA 0.559 5.084 4.527 -0.002 0.000 0.337 74 F C 1.055 176.779 175.800 -0.127 0.000 1.105 74 F CA -0.572 57.185 58.000 -0.404 0.000 1.049 74 F CB 1.711 40.215 39.000 -0.826 0.000 1.139 74 F HN 0.368 nan 8.300 nan 0.000 0.479 75 T N 1.138 115.812 114.554 0.201 0.000 2.893 75 T HA 0.362 4.711 4.350 -0.002 0.000 0.293 75 T C -0.676 174.055 174.700 0.051 0.000 1.027 75 T CA -1.029 61.182 62.100 0.185 0.000 0.988 75 T CB 1.411 70.301 68.868 0.036 0.000 1.043 75 T HN 0.578 nan 8.240 nan 0.000 0.461 76 S N 2.084 117.640 115.700 -0.239 0.000 2.549 76 S HA 0.088 4.557 4.470 -0.002 0.000 0.283 76 S C 0.831 175.300 174.600 -0.218 0.000 1.320 76 S CA -0.596 57.264 58.200 -0.568 0.000 1.058 76 S CB 0.795 63.633 63.200 -0.603 0.000 0.882 76 S HN 0.799 nan 8.310 nan 0.000 0.498 77 Q N 0.607 120.305 119.800 -0.170 0.000 2.373 77 Q HA -0.052 4.287 4.340 -0.002 0.000 0.206 77 Q C 0.254 176.218 176.000 -0.060 0.000 0.942 77 Q CA 0.702 56.461 55.803 -0.074 0.000 0.953 77 Q CB -0.085 28.633 28.738 -0.033 0.000 1.022 77 Q HN 0.950 nan 8.270 nan 0.000 0.502 78 D N -2.624 117.730 120.400 -0.076 0.000 2.355 78 D HA 0.090 4.728 4.640 -0.002 0.000 0.206 78 D C 1.215 177.494 176.300 -0.035 0.000 1.010 78 D CA 0.955 54.929 54.000 -0.042 0.000 0.875 78 D CB 0.243 41.027 40.800 -0.027 0.000 0.966 78 D HN 0.226 nan 8.370 nan 0.000 0.512 79 G N 0.291 109.061 108.800 -0.051 0.000 2.278 79 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.210 79 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.210 79 G C 1.056 175.913 174.900 -0.072 0.000 1.000 79 G CA 0.113 45.184 45.100 -0.049 0.000 0.635 79 G HN 0.241 nan 8.290 nan 0.000 0.495 80 N N 1.048 119.692 118.700 -0.093 0.000 2.494 80 N HA -0.002 4.737 4.740 -0.002 0.000 0.182 80 N C 1.037 176.347 175.510 -0.333 0.000 1.076 80 N CA 0.953 53.889 53.050 -0.189 0.000 0.908 80 N CB -0.258 38.139 38.487 -0.149 0.000 0.967 80 N HN 0.697 nan 8.380 nan 0.000 0.449 81 N N 0.849 119.428 118.700 -0.201 0.000 2.727 81 N HA -0.204 4.534 4.740 -0.002 0.000 0.249 81 N C -1.034 174.398 175.510 -0.130 0.000 1.048 81 N CA 0.317 53.285 53.050 -0.137 0.000 0.714 81 N CB -1.086 37.340 38.487 -0.101 0.000 0.959 81 N HN 0.326 nan 8.380 nan 0.000 0.544 82 H N 0.714 119.829 119.070 0.074 0.000 2.707 82 H HA 0.281 4.836 4.556 -0.002 0.000 0.359 82 H C 0.310 175.839 175.328 0.334 0.000 1.113 82 H CA 0.440 56.608 56.048 0.202 0.000 1.422 82 H CB 0.775 30.706 29.762 0.283 0.000 1.443 82 H HN 0.415 nan 8.280 nan 0.000 0.591 83 Q N 1.708 121.772 119.800 0.440 0.000 2.345 83 Q HA 0.383 4.722 4.340 -0.002 0.000 0.275 83 Q C -1.188 175.007 176.000 0.325 0.000 1.063 83 Q CA -0.793 55.207 55.803 0.329 0.000 0.819 83 Q CB 2.799 31.632 28.738 0.157 0.000 1.356 83 Q HN 0.549 nan 8.270 nan 0.000 0.418 84 F N -1.614 118.418 119.950 0.137 0.000 2.599 84 F HA 0.798 5.324 4.527 -0.002 0.000 0.311 84 F C -0.522 175.342 175.800 0.106 0.000 1.076 84 F CA -0.937 57.091 58.000 0.047 0.000 0.937 84 F CB 1.413 40.371 39.000 -0.071 0.000 1.282 84 F HN 0.374 nan 8.300 nan 0.000 0.460 85 T N -0.501 114.162 114.554 0.182 0.000 2.925 85 T HA 0.810 5.159 4.350 -0.002 0.000 0.285 85 T C -0.381 174.452 174.700 0.222 0.000 1.021 85 T CA -0.350 61.814 62.100 0.107 0.000 1.042 85 T CB 1.594 70.428 68.868 -0.057 0.000 1.037 85 T HN 0.987 nan 8.240 nan 0.000 0.481 86 T N -0.949 113.757 114.554 0.254 0.000 2.901 86 T HA 0.739 5.087 4.350 -0.002 0.000 0.293 86 T C -0.847 174.028 174.700 0.292 0.000 1.084 86 T CA -1.259 61.003 62.100 0.271 0.000 1.008 86 T CB 1.863 70.912 68.868 0.302 0.000 1.170 86 T HN 0.996 nan 8.240 nan 0.000 0.509 87 K N -0.101 120.435 120.400 0.227 0.000 2.281 87 K HA 0.771 5.090 4.320 -0.002 0.000 0.242 87 K C -1.474 175.160 176.600 0.058 0.000 0.971 87 K CA -1.093 55.288 56.287 0.158 0.000 0.834 87 K CB 2.065 34.669 32.500 0.173 0.000 1.181 87 K HN 0.378 nan 8.250 nan 0.000 0.435 88 V N 3.247 123.124 119.914 -0.062 0.000 2.357 88 V HA 0.432 4.551 4.120 -0.002 0.000 0.284 88 V C -0.155 175.884 176.094 -0.091 0.000 1.018 88 V CA -0.631 61.570 62.300 -0.165 0.000 0.841 88 V CB 0.388 31.886 31.823 -0.542 0.000 0.991 88 V HN 0.826 nan 8.190 nan 0.000 0.437 89 I N 1.887 122.508 120.570 0.085 0.000 3.074 89 I HA 1.106 5.274 4.170 -0.002 0.000 0.310 89 I C 0.116 176.451 176.117 0.364 0.000 1.153 89 I CA -0.644 60.773 61.300 0.195 0.000 0.993 89 I CB 2.566 40.675 38.000 0.181 0.000 1.237 89 I HN 0.637 nan 8.210 nan 0.000 0.443 90 G N 1.809 110.826 108.800 0.361 0.000 2.682 90 G HA2 0.584 4.543 3.960 -0.002 0.000 0.303 90 G HA3 0.584 4.543 3.960 -0.002 0.000 0.303 90 G C -1.859 173.187 174.900 0.243 0.000 1.341 90 G CA -0.779 44.495 45.100 0.291 0.000 0.784 90 G HN 0.494 nan 8.290 nan 0.000 0.497 91 K N 0.861 121.367 120.400 0.178 0.000 2.371 91 K HA 0.418 4.737 4.320 -0.002 0.000 0.251 91 K C -0.801 175.864 176.600 0.108 0.000 0.934 91 K CA -0.600 55.779 56.287 0.154 0.000 0.798 91 K CB 2.458 35.050 32.500 0.152 0.000 1.204 91 K HN 0.812 nan 8.250 nan 0.000 0.427 92 D N -0.306 120.174 120.400 0.134 0.000 2.469 92 D HA 0.038 4.677 4.640 -0.002 0.000 0.278 92 D C 0.979 177.343 176.300 0.106 0.000 1.231 92 D CA -0.314 53.754 54.000 0.113 0.000 1.075 92 D CB 0.072 40.947 40.800 0.126 0.000 1.121 92 D HN 0.324 nan 8.370 nan 0.000 0.571 93 S N -1.079 114.678 115.700 0.095 0.000 2.423 93 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 93 S C 1.506 176.167 174.600 0.102 0.000 1.014 93 S CA 0.369 58.617 58.200 0.081 0.000 0.965 93 S CB -0.451 62.787 63.200 0.064 0.000 0.785 93 S HN 0.503 nan 8.310 nan 0.000 0.495 94 R N 0.848 121.448 120.500 0.165 0.000 2.310 94 R HA 0.218 4.556 4.340 -0.002 0.000 0.202 94 R C -0.015 176.387 176.300 0.169 0.000 0.933 94 R CA 0.566 56.805 56.100 0.232 0.000 1.054 94 R CB -0.383 30.160 30.300 0.406 0.000 0.985 94 R HN 0.373 nan 8.270 nan 0.000 0.489 95 D N -0.950 119.520 120.400 0.117 0.000 2.981 95 D HA -0.173 4.466 4.640 -0.002 0.000 0.223 95 D C -1.021 175.234 176.300 -0.075 0.000 1.151 95 D CA 0.591 54.598 54.000 0.012 0.000 0.827 95 D CB -1.071 39.696 40.800 -0.056 0.000 1.101 95 D HN 0.095 nan 8.370 nan 0.000 0.426 96 F N 0.839 120.814 119.950 0.042 0.000 2.371 96 F HA 0.307 4.834 4.527 -0.001 0.000 0.329 96 F C 1.316 177.152 175.800 0.060 0.000 1.107 96 F CA -0.488 57.538 58.000 0.044 0.000 1.137 96 F CB 0.623 39.645 39.000 0.037 0.000 1.214 96 F HN -0.166 nan 8.300 nan 0.000 0.536 97 D N 3.247 123.792 120.400 0.242 0.000 2.383 97 D HA 0.303 4.942 4.640 -0.002 0.000 0.252 97 D C -0.187 176.220 176.300 0.179 0.000 1.166 97 D CA 0.451 54.558 54.000 0.178 0.000 0.879 97 D CB 0.732 41.615 40.800 0.138 0.000 1.164 97 D HN 0.409 nan 8.370 nan 0.000 0.462 98 I N -1.370 119.304 120.570 0.174 0.000 2.969 98 I HA 0.646 4.815 4.170 -0.002 0.000 0.307 98 I C -0.587 175.631 176.117 0.169 0.000 1.149 98 I CA -0.859 60.537 61.300 0.160 0.000 1.008 98 I CB 2.449 40.553 38.000 0.173 0.000 1.232 98 I HN 0.212 nan 8.210 nan 0.000 0.435 99 S N 2.760 118.525 115.700 0.109 0.000 2.546 99 S HA 0.764 5.233 4.470 -0.002 0.000 0.274 99 S C -3.024 171.540 174.600 -0.060 0.000 1.121 99 S CA -1.225 56.989 58.200 0.024 0.000 0.887 99 S CB 2.054 65.241 63.200 -0.021 0.000 1.094 99 S HN 0.680 nan 8.310 nan 0.000 0.474 100 P HA 0.315 nan 4.420 nan 0.000 0.277 100 P C -0.891 176.340 177.300 -0.114 0.000 1.271 100 P CA -0.638 62.333 63.100 -0.216 0.000 0.795 100 P CB 0.470 31.943 31.700 -0.378 0.000 1.101 101 K N -0.194 120.172 120.400 -0.057 0.000 2.436 101 K HA 0.309 4.627 4.320 -0.002 0.000 0.275 101 K C -0.495 176.104 176.600 -0.003 0.000 0.999 101 K CA -0.135 56.126 56.287 -0.043 0.000 0.980 101 K CB 0.189 32.666 32.500 -0.039 0.000 0.919 101 K HN 0.189 nan 8.250 nan 0.000 0.484 102 V N 3.910 123.797 119.914 -0.044 0.000 2.482 102 V HA 0.091 4.209 4.120 -0.002 0.000 0.295 102 V C -0.211 175.856 176.094 -0.045 0.000 1.026 102 V CA -1.042 61.242 62.300 -0.025 0.000 0.856 102 V CB 1.351 33.115 31.823 -0.099 0.000 1.001 102 V HN 0.880 nan 8.190 nan 0.000 0.424 103 N N 3.994 122.686 118.700 -0.013 0.000 2.716 103 N HA -0.239 4.500 4.740 -0.002 0.000 0.250 103 N C 1.195 176.684 175.510 -0.035 0.000 1.033 103 N CA 1.501 54.537 53.050 -0.023 0.000 0.727 103 N CB -0.784 37.692 38.487 -0.019 0.000 0.950 103 N HN 1.584 nan 8.380 nan 0.000 0.541 104 G N -1.532 107.246 108.800 -0.037 0.000 2.176 104 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.253 104 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.253 104 G C -0.318 174.554 174.900 -0.046 0.000 0.979 104 G CA 0.556 45.633 45.100 -0.039 0.000 0.641 104 G HN 0.451 nan 8.290 nan 0.000 0.530 105 E N 0.206 120.369 120.200 -0.063 0.000 2.340 105 E HA 0.334 4.683 4.350 -0.002 0.000 0.273 105 E C -0.779 175.765 176.600 -0.093 0.000 0.891 105 E CA -0.879 55.477 56.400 -0.073 0.000 0.757 105 E CB 1.022 30.674 29.700 -0.080 0.000 1.231 105 E HN 0.228 nan 8.360 nan 0.000 0.439 106 N N 1.825 120.479 118.700 -0.076 0.000 2.472 106 N HA 0.078 4.816 4.740 -0.002 0.000 0.277 106 N C 0.872 176.330 175.510 -0.087 0.000 1.081 106 N CA -0.169 52.836 53.050 -0.074 0.000 0.973 106 N CB 1.791 40.253 38.487 -0.042 0.000 1.105 106 N HN 0.311 nan 8.380 nan 0.000 0.470 107 L N 3.652 124.814 121.223 -0.102 0.000 2.068 107 L HA 0.174 4.512 4.340 -0.002 0.000 0.204 107 L C 0.372 177.227 176.870 -0.024 0.000 1.076 107 L CA 1.380 56.164 54.840 -0.094 0.000 0.753 107 L CB 0.269 42.264 42.059 -0.107 0.000 0.910 107 L HN 0.350 nan 8.230 nan 0.000 0.439 108 V N -0.612 119.301 119.914 -0.002 0.000 3.012 108 V HA 0.738 4.857 4.120 -0.002 0.000 0.307 108 V C -0.354 175.766 176.094 0.043 0.000 1.166 108 V CA -0.052 62.267 62.300 0.032 0.000 0.974 108 V CB 1.259 33.115 31.823 0.055 0.000 1.040 108 V HN 0.723 nan 8.190 nan 0.000 0.428 109 G N 3.176 112.007 108.800 0.052 0.000 2.795 109 G HA2 0.314 4.273 3.960 -0.002 0.000 0.664 109 G HA3 0.314 4.273 3.960 -0.002 0.000 0.664 109 G C -0.463 174.452 174.900 0.025 0.000 1.381 109 G CA 0.377 45.510 45.100 0.054 0.000 0.853 109 G HN 1.589 nan 8.290 nan 0.000 0.545 110 D N -0.117 120.289 120.400 0.011 0.000 2.348 110 D HA 0.566 5.205 4.640 -0.002 0.000 0.249 110 D C 0.492 176.795 176.300 0.005 0.000 1.110 110 D CA 0.426 54.423 54.000 -0.004 0.000 0.967 110 D CB 0.713 nan 40.800 nan 0.000 1.139 110 D HN 0.948 nan 8.370 nan 0.000 0.466 111 D N -0.680 119.719 120.400 -0.002 0.000 2.531 111 D HA 0.243 4.882 4.640 -0.002 0.000 0.239 111 D C 0.100 176.402 176.300 0.003 0.000 1.144 111 D CA 0.570 54.571 54.000 0.001 0.000 0.869 111 D CB 0.294 41.089 40.800 -0.008 0.000 1.160 111 D HN 0.605 nan 8.370 nan 0.000 0.484 112 V N 0.968 120.892 119.914 0.016 0.000 3.102 112 V HA 0.590 4.708 4.120 -0.002 0.000 0.312 112 V C -0.186 175.917 176.094 0.016 0.000 1.135 112 V CA -1.103 61.209 62.300 0.019 0.000 1.022 112 V CB 1.661 33.508 31.823 0.040 0.000 1.056 112 V HN 0.231 nan 8.190 nan 0.000 0.436 113 V N 3.514 123.436 119.914 0.014 0.000 2.508 113 V HA 0.245 4.364 4.120 -0.002 0.000 0.281 113 V C 0.649 176.755 176.094 0.020 0.000 1.041 113 V CA -0.257 62.050 62.300 0.011 0.000 1.016 113 V CB 0.607 32.442 31.823 0.020 0.000 0.984 113 V HN 0.741 nan 8.190 nan 0.000 0.478 114 L N 3.823 125.039 121.223 -0.011 0.000 2.482 114 L HA 0.300 4.639 4.340 -0.002 0.000 0.273 114 L C 1.137 178.058 176.870 0.084 0.000 1.228 114 L CA -0.060 54.779 54.840 -0.003 0.000 0.827 114 L CB 0.186 42.131 42.059 -0.189 0.000 1.099 114 L HN 0.813 nan 8.230 nan 0.000 0.494 115 A N 1.815 124.688 122.820 0.089 0.000 2.520 115 A HA 0.156 4.474 4.320 -0.002 0.000 0.235 115 A C 0.396 178.082 177.584 0.171 0.000 1.065 115 A CA -0.186 51.908 52.037 0.096 0.000 0.764 115 A CB -0.216 18.809 19.000 0.041 0.000 1.002 115 A HN 0.725 nan 8.150 nan 0.000 0.502 116 T N 1.706 116.320 114.554 0.099 0.000 2.902 116 T HA 0.438 4.786 4.350 -0.002 0.000 0.301 116 T C 1.618 176.307 174.700 -0.018 0.000 1.012 116 T CA 1.171 63.310 62.100 0.065 0.000 1.151 116 T CB 0.568 69.455 68.868 0.032 0.000 0.946 116 T HN 2.053 nan 8.240 nan 0.000 0.542 117 G N 3.393 112.114 108.800 -0.133 0.000 5.045 117 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.229 117 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.229 117 G C 0.275 174.938 174.900 -0.396 0.000 1.440 117 G CA 0.369 45.327 45.100 -0.236 0.000 0.936 117 G HN 1.592 nan 8.290 nan 0.000 0.690 118 S N -0.681 114.904 115.700 -0.191 0.000 2.618 118 S HA 0.747 5.215 4.470 -0.002 0.000 0.277 118 S C -1.128 173.492 174.600 0.032 0.000 1.138 118 S CA 0.348 58.485 58.200 -0.105 0.000 0.844 118 S CB 2.566 65.715 63.200 -0.085 0.000 1.127 118 S HN 1.450 nan 8.310 nan 0.000 0.474 119 Q N 0.591 120.409 119.800 0.030 0.000 2.285 119 Q HA 0.498 4.837 4.340 -0.002 0.000 0.269 119 Q C -2.169 173.563 176.000 -0.446 0.000 1.030 119 Q CA -0.227 55.451 55.803 -0.209 0.000 0.788 119 Q CB 1.689 30.263 28.738 -0.275 0.000 1.266 119 Q HN 0.674 nan 8.270 nan 0.000 0.438 120 D N 3.549 123.647 120.400 -0.504 0.000 2.256 120 D HA 0.334 4.973 4.640 -0.002 0.000 0.250 120 D C -0.807 174.904 176.300 -0.981 0.000 1.093 120 D CA 0.396 54.031 54.000 -0.609 0.000 0.882 120 D CB 0.507 40.996 40.800 -0.519 0.000 1.185 120 D HN 0.415 nan 8.370 nan 0.000 0.437 121 F N 1.122 120.797 119.950 -0.458 0.000 2.532 121 F HA 0.462 4.988 4.527 -0.002 0.000 0.321 121 F C -0.126 175.330 175.800 -0.573 0.000 1.089 121 F CA -1.157 56.557 58.000 -0.476 0.000 0.926 121 F CB 1.299 40.173 39.000 -0.210 0.000 1.168 121 F HN 0.107 nan 8.300 nan 0.000 0.459 122 F N 1.889 121.959 119.950 0.199 0.000 2.427 122 F HA 0.540 5.066 4.527 -0.002 0.000 0.346 122 F C -0.286 175.573 175.800 0.099 0.000 1.120 122 F CA -1.306 56.765 58.000 0.120 0.000 1.033 122 F CB 1.214 40.260 39.000 0.076 0.000 1.126 122 F HN -0.007 nan 8.300 nan 0.000 0.462 123 V N 4.769 124.839 119.914 0.260 0.000 2.408 123 V HA 0.388 4.507 4.120 -0.002 0.000 0.267 123 V C 0.110 176.311 176.094 0.178 0.000 1.047 123 V CA -0.584 61.831 62.300 0.192 0.000 0.937 123 V CB 0.301 32.261 31.823 0.229 0.000 0.999 123 V HN 0.639 nan 8.190 nan 0.000 0.472 124 R N 2.971 123.563 120.500 0.152 0.000 2.534 124 R HA 0.446 4.784 4.340 -0.002 0.000 0.301 124 R C 0.017 176.385 176.300 0.114 0.000 0.961 124 R CA -0.414 55.755 56.100 0.114 0.000 0.871 124 R CB 2.230 32.593 30.300 0.105 0.000 1.170 124 R HN 0.820 nan 8.270 nan 0.000 0.446 125 S N 2.953 118.697 115.700 0.073 0.000 2.562 125 S HA 0.191 4.659 4.470 -0.002 0.000 0.281 125 S C 1.240 175.880 174.600 0.067 0.000 1.333 125 S CA -0.476 57.775 58.200 0.085 0.000 1.052 125 S CB 0.642 63.809 63.200 -0.055 0.000 0.884 125 S HN 0.446 nan 8.310 nan 0.000 0.506 126 I N 2.076 122.702 120.570 0.092 0.000 4.518 126 I HA 0.501 4.670 4.170 -0.002 0.000 0.231 126 I C 1.447 177.565 176.117 0.002 0.000 1.003 126 I CA 0.737 62.059 61.300 0.036 0.000 1.610 126 I CB -1.211 36.784 38.000 -0.009 0.000 1.481 126 I HN 0.888 nan 8.210 nan 0.000 0.462 127 G N 0.192 108.998 108.800 0.011 0.000 2.561 127 G HA2 0.430 4.389 3.960 -0.002 0.000 0.310 127 G HA3 0.430 4.389 3.960 -0.002 0.000 0.310 127 G C -1.568 173.363 174.900 0.053 0.000 1.292 127 G CA 0.168 45.268 45.100 -0.001 0.000 0.811 127 G HN 0.372 nan 8.290 nan 0.000 0.482 128 S N -0.571 115.154 115.700 0.041 0.000 2.774 128 S HA 0.413 4.881 4.470 -0.002 0.000 0.297 128 S C 0.568 175.193 174.600 0.042 0.000 1.143 128 S CA -0.445 57.802 58.200 0.078 0.000 1.090 128 S CB 1.895 65.177 63.200 0.137 0.000 1.019 128 S HN 0.683 nan 8.310 nan 0.000 0.482 129 K N 2.460 122.873 120.400 0.022 0.000 2.293 129 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 129 K C 1.750 178.367 176.600 0.029 0.000 1.045 129 K CA 1.647 57.941 56.287 0.011 0.000 0.933 129 K CB -0.540 31.959 32.500 -0.002 0.000 0.736 129 K HN 0.841 nan 8.250 nan 0.000 0.463 130 G N -0.635 108.196 108.800 0.053 0.000 2.630 130 G HA2 0.109 4.068 3.960 -0.002 0.000 0.195 130 G HA3 0.109 4.068 3.960 -0.002 0.000 0.195 130 G C 0.852 175.787 174.900 0.058 0.000 1.493 130 G CA 0.899 46.039 45.100 0.066 0.000 0.890 130 G HN 0.481 nan 8.290 nan 0.000 0.475 131 G N -1.054 107.790 108.800 0.074 0.000 3.468 131 G HA2 0.175 4.134 3.960 -0.002 0.000 0.116 131 G HA3 0.175 4.134 3.960 -0.002 0.000 0.116 131 G C -0.234 174.686 174.900 0.034 0.000 1.119 131 G CA 0.133 45.260 45.100 0.044 0.000 1.377 131 G HN 0.505 nan 8.290 nan 0.000 0.601 132 K N 1.693 122.115 120.400 0.037 0.000 2.273 132 K HA 0.597 4.916 4.320 -0.002 0.000 0.287 132 K C -0.317 176.189 176.600 -0.156 0.000 1.089 132 K CA -0.246 56.021 56.287 -0.032 0.000 0.909 132 K CB 0.277 32.762 32.500 -0.024 0.000 1.123 132 K HN 0.196 nan 8.250 nan 0.000 0.473 133 L N 3.754 124.895 121.223 -0.138 0.000 2.349 133 L HA 0.331 4.670 4.340 -0.002 0.000 0.275 133 L C 0.718 177.481 176.870 -0.179 0.000 1.115 133 L CA -0.606 54.143 54.840 -0.151 0.000 0.820 133 L CB 1.281 43.309 42.059 -0.052 0.000 1.135 133 L HN 0.686 nan 8.230 nan 0.000 0.445 138 Y N 1.129 121.541 120.300 0.187 0.000 2.360 138 Y HA 0.426 4.975 4.550 -0.002 0.000 0.337 138 Y C 0.708 176.771 175.900 0.272 0.000 1.039 138 Y CA -0.220 58.026 58.100 0.243 0.000 1.109 138 Y CB 2.243 40.927 38.460 0.373 0.000 1.201 138 Y HN 0.634 nan 8.280 nan 0.000 0.458 139 T N -0.569 114.175 114.554 0.318 0.000 2.893 139 T HA 0.626 4.974 4.350 -0.002 0.000 0.291 139 T C -1.419 173.257 174.700 -0.040 0.000 1.028 139 T CA -0.771 61.446 62.100 0.195 0.000 0.995 139 T CB 2.325 71.238 68.868 0.075 0.000 1.051 139 T HN 0.444 nan 8.240 nan 0.000 0.470 140 D N 0.247 120.500 120.400 -0.246 0.000 2.645 140 D HA 0.649 5.287 4.640 -0.002 0.000 0.228 140 D C -1.264 174.884 176.300 -0.254 0.000 1.148 140 D CA -0.483 53.233 54.000 -0.473 0.000 0.860 140 D CB 2.289 42.413 40.800 -1.126 0.000 1.548 140 D HN 0.950 nan 8.370 nan 0.000 0.460 141 A N 2.101 124.802 122.820 -0.200 0.000 2.293 141 A HA 0.606 4.925 4.320 -0.002 0.000 0.312 141 A C -1.007 176.506 177.584 -0.119 0.000 1.309 141 A CA -0.539 51.424 52.037 -0.124 0.000 0.839 141 A CB 0.634 19.584 19.000 -0.084 0.000 1.155 141 A HN 0.290 nan 8.150 nan 0.000 0.501 142 V N 2.575 122.432 119.914 -0.094 0.000 2.417 142 V HA 0.462 4.581 4.120 -0.002 0.000 0.291 142 V C 0.253 176.327 176.094 -0.034 0.000 1.024 142 V CA -0.357 61.913 62.300 -0.051 0.000 0.861 142 V CB 1.786 33.609 31.823 0.001 0.000 0.985 142 V HN 0.846 nan 8.190 nan 0.000 0.436 143 T N 4.405 118.931 114.554 -0.047 0.000 2.767 143 T HA 0.458 4.806 4.350 -0.002 0.000 0.288 143 T C -0.154 174.453 174.700 -0.155 0.000 0.963 143 T CA -0.281 61.771 62.100 -0.081 0.000 1.019 143 T CB 1.342 70.166 68.868 -0.073 0.000 0.923 143 T HN 0.383 nan 8.240 nan 0.000 0.468 144 V N 4.599 124.370 119.914 -0.238 0.000 2.304 144 V HA 0.305 4.424 4.120 -0.002 0.000 0.269 144 V C 0.483 176.387 176.094 -0.316 0.000 1.036 144 V CA -0.695 61.312 62.300 -0.490 0.000 0.840 144 V CB 0.782 32.258 31.823 -0.578 0.000 1.036 144 V HN 0.923 nan 8.190 nan 0.000 0.466 145 T N 4.846 119.229 114.554 -0.285 0.000 2.744 145 T HA 0.510 4.859 4.350 -0.002 0.000 0.291 145 T C -0.122 174.476 174.700 -0.170 0.000 0.957 145 T CA -0.254 61.742 62.100 -0.174 0.000 1.002 145 T CB 1.431 70.225 68.868 -0.123 0.000 0.919 145 T HN 0.339 nan 8.240 nan 0.000 0.468 146 V N 3.607 123.450 119.914 -0.117 0.000 2.357 146 V HA 0.318 4.437 4.120 -0.002 0.000 0.284 146 V C 0.217 176.278 176.094 -0.056 0.000 1.018 146 V CA -0.786 61.462 62.300 -0.087 0.000 0.841 146 V CB 1.709 33.500 31.823 -0.054 0.000 0.991 146 V HN 0.919 nan 8.190 nan 0.000 0.437 147 S N 5.215 120.882 115.700 -0.055 0.000 2.642 147 S HA 0.277 4.746 4.470 -0.002 0.000 0.309 147 S C 0.333 174.917 174.600 -0.027 0.000 1.125 147 S CA -0.556 57.621 58.200 -0.038 0.000 1.055 147 S CB -0.422 62.755 63.200 -0.039 0.000 1.157 147 S HN 0.738 nan 8.310 nan 0.000 0.513 148 N N 3.245 121.937 118.700 -0.014 0.000 2.458 148 N HA 0.028 4.767 4.740 -0.002 0.000 0.258 148 N C 0.525 176.034 175.510 -0.001 0.000 1.219 148 N CA 0.147 53.197 53.050 0.000 0.000 0.902 148 N CB 0.603 39.099 38.487 0.016 0.000 1.076 148 N HN 0.615 nan 8.380 nan 0.000 0.455 149 Q N 0.000 119.801 119.800 0.002 0.000 2.315 149 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 149 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 149 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481