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 2a6e_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 E N 0.806 120.996 120.200 -0.017 0.000 2.277 3 E HA 0.513 4.863 4.350 0.000 0.000 0.274 3 E C -2.504 174.076 176.600 -0.034 0.000 1.022 3 E CA -1.740 54.642 56.400 -0.029 0.000 0.853 3 E CB 0.095 29.765 29.700 -0.050 0.000 1.086 3 E HN 0.313 nan 8.360 nan 0.000 0.397 4 P HA 0.003 nan 4.420 nan 0.000 0.262 4 P C 0.439 177.713 177.300 -0.044 0.000 1.182 4 P CA 0.555 63.639 63.100 -0.027 0.000 0.761 4 P CB 0.186 31.873 31.700 -0.022 0.000 0.795 5 G N 3.487 112.269 108.800 -0.031 0.000 2.451 5 G HA2 -0.311 3.649 3.960 0.000 0.000 0.296 5 G HA3 -0.311 3.649 3.960 0.000 0.000 0.296 5 G C 0.894 175.754 174.900 -0.066 0.000 0.922 5 G CA 0.432 45.514 45.100 -0.031 0.000 1.074 5 G HN 0.619 nan 8.290 nan 0.000 0.509 6 I N -0.716 119.797 120.570 -0.095 0.000 2.454 6 I HA -0.052 4.118 4.170 0.000 0.000 0.254 6 I C 2.018 178.021 176.117 -0.191 0.000 1.156 6 I CA 2.198 63.359 61.300 -0.232 0.000 1.433 6 I CB 0.017 37.873 38.000 -0.240 0.000 1.082 6 I HN 0.259 nan 8.210 nan 0.000 0.432 7 D N 0.838 121.260 120.400 0.037 0.000 2.084 7 D HA -0.169 4.471 4.640 0.000 0.000 0.196 7 D C 2.127 178.510 176.300 0.138 0.000 0.985 7 D CA 1.451 55.569 54.000 0.196 0.000 0.826 7 D CB -0.301 40.583 40.800 0.141 0.000 0.978 7 D HN 0.356 nan 8.370 nan 0.000 0.456 8 K N 0.639 121.073 120.400 0.057 0.000 2.059 8 K HA -0.149 4.171 4.320 0.000 0.000 0.212 8 K C 2.279 178.899 176.600 0.034 0.000 1.050 8 K CA 1.021 57.333 56.287 0.041 0.000 0.927 8 K CB -0.414 32.094 32.500 0.013 0.000 0.714 8 K HN 0.174 nan 8.250 nan 0.000 0.447 9 L N 0.030 121.236 121.223 -0.030 0.000 1.976 9 L HA -0.157 4.183 4.340 0.000 0.000 0.209 9 L C 2.513 179.388 176.870 0.008 0.000 1.071 9 L CA 1.501 56.294 54.840 -0.078 0.000 0.746 9 L CB -0.830 41.106 42.059 -0.204 0.000 0.890 9 L HN 0.113 nan 8.230 nan 0.000 0.432 10 F N 0.844 120.789 119.950 -0.008 0.000 2.085 10 F HA -0.280 4.247 4.527 0.000 0.000 0.299 10 F C 2.539 178.346 175.800 0.013 0.000 1.096 10 F CA 1.053 59.056 58.000 0.005 0.000 1.227 10 F CB -0.591 38.418 39.000 0.015 0.000 0.983 10 F HN 0.166 nan 8.300 nan 0.000 0.482 11 G N -1.012 107.932 108.800 0.240 0.000 2.443 11 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 11 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 11 G C 1.488 176.465 174.900 0.128 0.000 1.131 11 G CA 0.317 45.505 45.100 0.146 0.000 0.775 11 G HN 0.194 nan 8.290 nan 0.000 0.547 12 M N 0.878 120.550 119.600 0.119 0.000 2.630 12 M HA 0.106 4.586 4.480 0.000 0.000 0.254 12 M C 0.840 177.272 176.300 0.219 0.000 1.092 12 M CA 0.485 55.874 55.300 0.149 0.000 1.087 12 M CB -0.217 32.440 32.600 0.095 0.000 1.453 12 M HN 0.146 nan 8.290 nan 0.000 0.509 13 V N -2.745 117.263 119.914 0.156 0.000 3.019 13 V HA 0.347 4.467 4.120 0.000 0.000 0.317 13 V C 0.467 176.660 176.094 0.165 0.000 1.094 13 V CA -0.670 61.744 62.300 0.191 0.000 1.000 13 V CB 1.293 33.174 31.823 0.096 0.000 1.060 13 V HN 0.283 nan 8.190 nan 0.000 0.443 14 D N 0.689 121.188 120.400 0.166 0.000 2.213 14 D HA 0.102 4.742 4.640 0.000 0.000 0.205 14 D C 0.904 177.240 176.300 0.060 0.000 0.961 14 D CA 0.964 55.023 54.000 0.099 0.000 0.853 14 D CB 0.249 41.103 40.800 0.090 0.000 0.967 14 D HN 0.645 nan 8.370 nan 0.000 0.496 15 S N -1.182 114.563 115.700 0.076 0.000 2.541 15 S HA 0.284 4.754 4.470 0.000 0.000 0.280 15 S C 0.354 175.018 174.600 0.107 0.000 1.112 15 S CA -0.970 57.250 58.200 0.033 0.000 0.925 15 S CB 1.626 64.828 63.200 0.003 0.000 1.067 15 S HN 0.136 nan 8.310 nan 0.000 0.479 16 K N 3.138 123.599 120.400 0.101 0.000 2.015 16 K HA -0.160 4.160 4.320 0.000 0.000 0.216 16 K C 1.084 177.959 176.600 0.459 0.000 1.052 16 K CA 2.053 58.533 56.287 0.322 0.000 0.937 16 K CB -0.455 32.222 32.500 0.296 0.000 0.719 16 K HN 0.867 nan 8.250 nan 0.000 0.446 17 Y N -0.154 120.196 120.300 0.085 0.000 2.569 17 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 17 Y C 2.541 178.469 175.900 0.047 0.000 1.144 17 Y CA 0.310 58.447 58.100 0.062 0.000 1.321 17 Y CB -0.047 38.440 38.460 0.044 0.000 0.982 17 Y HN 0.237 nan 8.280 nan 0.000 0.558 18 R N 0.824 121.452 120.500 0.213 0.000 2.062 18 R HA -0.134 4.206 4.340 0.000 0.000 0.226 18 R C 2.200 178.531 176.300 0.051 0.000 1.125 18 R CA 0.852 57.026 56.100 0.124 0.000 0.966 18 R CB -0.490 29.883 30.300 0.122 0.000 0.861 18 R HN 0.285 nan 8.270 nan 0.000 0.433 19 L N 0.954 122.199 121.223 0.037 0.000 2.089 19 L HA -0.200 4.140 4.340 0.000 0.000 0.213 19 L C 1.971 178.806 176.870 -0.058 0.000 1.079 19 L CA 2.235 57.036 54.840 -0.065 0.000 0.758 19 L CB -0.993 41.057 42.059 -0.016 0.000 0.891 19 L HN 0.246 nan 8.230 nan 0.000 0.433 20 T N -1.420 113.137 114.554 0.006 0.000 2.777 20 T HA -0.111 4.239 4.350 0.000 0.000 0.266 20 T C 1.843 176.533 174.700 -0.016 0.000 1.040 20 T CA 1.571 63.661 62.100 -0.016 0.000 1.141 20 T CB -0.148 68.711 68.868 -0.016 0.000 0.868 20 T HN 0.285 nan 8.240 nan 0.000 0.444 21 V N 1.072 120.991 119.914 0.008 0.000 2.358 21 V HA -0.114 4.006 4.120 0.000 0.000 0.246 21 V C 2.590 178.684 176.094 0.001 0.000 1.047 21 V CA 1.206 63.515 62.300 0.015 0.000 1.035 21 V CB -1.003 30.846 31.823 0.043 0.000 0.658 21 V HN 0.297 nan 8.190 nan 0.000 0.452 22 V N 0.229 120.129 119.914 -0.024 0.000 2.214 22 V HA -0.268 3.852 4.120 0.000 0.000 0.245 22 V C 2.509 178.578 176.094 -0.042 0.000 1.047 22 V CA 2.311 64.584 62.300 -0.045 0.000 0.998 22 V CB -0.744 30.970 31.823 -0.181 0.000 0.633 22 V HN 0.387 nan 8.190 nan 0.000 0.446 23 V N 0.441 120.315 119.914 -0.068 0.000 2.250 23 V HA -0.360 3.760 4.120 0.000 0.000 0.250 23 V C 2.714 178.796 176.094 -0.020 0.000 1.060 23 V CA 2.474 64.746 62.300 -0.046 0.000 1.030 23 V CB -1.380 30.407 31.823 -0.059 0.000 0.643 23 V HN 0.605 nan 8.190 nan 0.000 0.445 24 A N -0.585 122.223 122.820 -0.020 0.000 1.933 24 A HA -0.221 4.099 4.320 0.000 0.000 0.218 24 A C 2.290 179.869 177.584 -0.008 0.000 1.175 24 A CA 1.947 53.976 52.037 -0.014 0.000 0.628 24 A CB -0.399 18.592 19.000 -0.015 0.000 0.814 24 A HN 0.594 nan 8.150 nan 0.000 0.444 25 K N -1.046 119.353 120.400 -0.002 0.000 2.167 25 K HA -0.081 4.239 4.320 0.000 0.000 0.203 25 K C 2.266 178.867 176.600 0.002 0.000 1.052 25 K CA 1.186 57.477 56.287 0.006 0.000 0.956 25 K CB -0.079 32.435 32.500 0.024 0.000 0.735 25 K HN 0.323 nan 8.250 nan 0.000 0.451 26 R N 1.694 122.195 120.500 0.002 0.000 2.075 26 R HA -0.034 4.306 4.340 0.000 0.000 0.232 26 R C 1.965 178.256 176.300 -0.014 0.000 1.126 26 R CA 1.684 57.783 56.100 -0.002 0.000 0.963 26 R CB -0.655 29.647 30.300 0.003 0.000 0.858 26 R HN 0.148 nan 8.270 nan 0.000 0.435 27 A N 0.281 123.101 122.820 0.000 0.000 1.972 27 A HA -0.188 4.132 4.320 0.000 0.000 0.219 27 A C 2.069 179.649 177.584 -0.006 0.000 1.169 27 A CA 1.517 53.564 52.037 0.017 0.000 0.635 27 A CB -0.469 18.546 19.000 0.025 0.000 0.810 27 A HN 0.549 nan 8.150 nan 0.000 0.446 28 Q N -0.403 119.377 119.800 -0.034 0.000 2.002 28 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 28 Q C 2.405 178.312 176.000 -0.155 0.000 0.988 28 Q CA 2.090 57.853 55.803 -0.068 0.000 0.843 28 Q CB -0.324 28.384 28.738 -0.051 0.000 0.908 28 Q HN 0.970 nan 8.270 nan 0.000 0.420 29 Q N 0.095 119.786 119.800 -0.181 0.000 2.170 29 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 29 Q C 1.912 177.714 176.000 -0.331 0.000 0.976 29 Q CA 1.052 56.618 55.803 -0.395 0.000 0.858 29 Q CB -0.277 28.435 28.738 -0.044 0.000 0.907 29 Q HN 0.205 nan 8.270 nan 0.000 0.433 30 L N 0.730 121.851 121.223 -0.170 0.000 2.042 30 L HA -0.148 4.192 4.340 0.000 0.000 0.210 30 L C 2.210 179.088 176.870 0.014 0.000 1.076 30 L CA 1.677 56.384 54.840 -0.222 0.000 0.749 30 L CB -0.550 41.331 42.059 -0.296 0.000 0.893 30 L HN 0.338 nan 8.230 nan 0.000 0.432 31 L N -2.407 118.895 121.223 0.133 0.000 2.084 31 L HA -0.097 4.243 4.340 0.000 0.000 0.202 31 L C 2.633 179.492 176.870 -0.017 0.000 1.074 31 L CA 0.425 55.358 54.840 0.155 0.000 0.757 31 L CB -0.558 41.500 42.059 -0.002 0.000 0.918 31 L HN 0.034 nan 8.230 nan 0.000 0.444 32 R N 0.113 120.509 120.500 -0.174 0.000 2.097 32 R HA -0.141 4.199 4.340 0.000 0.000 0.236 32 R C 2.246 178.492 176.300 -0.089 0.000 1.135 32 R CA 1.548 57.530 56.100 -0.196 0.000 0.934 32 R CB -0.780 29.312 30.300 -0.346 0.000 0.846 32 R HN 0.408 nan 8.270 nan 0.000 0.431 33 H N -1.082 117.999 119.070 0.019 0.000 2.556 33 H HA 0.358 4.914 4.556 0.000 0.000 0.268 33 H C 0.499 175.871 175.328 0.074 0.000 0.996 33 H CA 0.841 56.907 56.048 0.030 0.000 1.157 33 H CB -0.423 29.323 29.762 -0.026 0.000 1.355 33 H HN 0.348 nan 8.280 nan 0.000 0.597 34 G N 0.153 109.037 108.800 0.139 0.000 2.841 34 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 34 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 34 G C -0.386 174.613 174.900 0.165 0.000 1.273 34 G CA -0.643 44.553 45.100 0.160 0.000 0.811 34 G HN 0.149 nan 8.290 nan 0.000 0.631 35 F N 1.171 121.107 119.950 -0.023 0.000 2.802 35 F HA 0.244 4.771 4.527 0.000 0.000 0.300 35 F C 2.216 178.037 175.800 0.034 0.000 1.168 35 F CA 0.563 58.505 58.000 -0.096 0.000 1.433 35 F CB 0.397 39.261 39.000 -0.227 0.000 1.115 35 F HN 0.330 nan 8.300 nan 0.000 0.582 36 K N 0.186 120.674 120.400 0.147 0.000 2.458 36 K HA 0.061 4.381 4.320 0.000 0.000 0.194 36 K C 0.077 176.797 176.600 0.201 0.000 1.024 36 K CA 0.125 56.528 56.287 0.194 0.000 1.108 36 K CB -0.669 31.960 32.500 0.215 0.000 0.846 36 K HN 0.165 nan 8.250 nan 0.000 0.518 37 N N 1.546 120.296 118.700 0.083 0.000 3.117 37 N HA -0.054 4.686 4.740 0.000 0.000 0.323 37 N C -0.150 175.331 175.510 -0.049 0.000 1.245 37 N CA 0.356 53.365 53.050 -0.067 0.000 1.191 37 N CB 0.089 38.365 38.487 -0.352 0.000 1.451 37 N HN 0.014 nan 8.380 nan 0.000 0.555 38 T N -2.077 112.533 114.554 0.093 0.000 2.930 38 T HA 0.406 4.756 4.350 0.000 0.000 0.290 38 T C 0.969 175.703 174.700 0.056 0.000 1.052 38 T CA -0.863 61.276 62.100 0.065 0.000 1.017 38 T CB 1.164 70.095 68.868 0.105 0.000 1.137 38 T HN -0.015 nan 8.240 nan 0.000 0.511 39 V N 1.219 121.138 119.914 0.009 0.000 3.578 39 V HA 0.369 4.489 4.120 0.000 0.000 0.290 39 V C 0.402 176.474 176.094 -0.037 0.000 1.376 39 V CA 0.330 62.633 62.300 0.006 0.000 1.083 39 V CB -0.470 31.358 31.823 0.009 0.000 0.911 39 V HN 0.655 nan 8.190 nan 0.000 0.433 40 L N -2.269 118.899 121.223 -0.091 0.000 3.320 40 L HA 0.600 4.940 4.340 0.000 0.000 0.331 40 L C 1.134 177.892 176.870 -0.187 0.000 1.306 40 L CA 0.384 55.148 54.840 -0.126 0.000 0.892 40 L CB -0.098 41.878 42.059 -0.138 0.000 1.337 40 L HN 0.158 nan 8.230 nan 0.000 0.604 41 E N 0.964 121.060 120.200 -0.173 0.000 2.046 41 E HA 0.038 4.388 4.350 0.000 0.000 0.190 41 E C -0.766 175.707 176.600 -0.211 0.000 0.982 41 E CA 0.907 57.175 56.400 -0.220 0.000 0.800 41 E CB -0.588 29.027 29.700 -0.142 0.000 0.756 41 E HN 0.417 nan 8.360 nan 0.000 0.449 42 P HA -0.300 nan 4.420 nan 0.000 0.236 42 P C 0.972 178.170 177.300 -0.170 0.000 0.865 42 P CA 2.254 65.273 63.100 -0.136 0.000 1.105 42 P CB -0.178 31.466 31.700 -0.092 0.000 0.694 43 E N 0.508 120.629 120.200 -0.131 0.000 2.001 43 E HA -0.106 4.244 4.350 0.000 0.000 0.193 43 E C 0.293 176.815 176.600 -0.130 0.000 0.994 43 E CA 1.474 57.804 56.400 -0.117 0.000 0.815 43 E CB -0.893 28.760 29.700 -0.078 0.000 0.770 43 E HN 0.479 nan 8.360 nan 0.000 0.453 44 E N 1.348 121.477 120.200 -0.119 0.000 2.141 44 E HA 0.370 4.720 4.350 0.000 0.000 0.259 44 E C -0.537 175.977 176.600 -0.142 0.000 0.883 44 E CA -0.487 55.849 56.400 -0.107 0.000 0.744 44 E CB 1.372 31.031 29.700 -0.068 0.000 1.150 44 E HN 0.147 nan 8.360 nan 0.000 0.420 45 R N 1.581 121.979 120.500 -0.170 0.000 3.003 45 R HA 0.604 4.944 4.340 0.000 0.000 0.251 45 R C -2.955 173.247 176.300 -0.163 0.000 1.265 45 R CA -2.194 53.762 56.100 -0.240 0.000 1.026 45 R CB -1.195 28.897 30.300 -0.347 0.000 1.307 45 R HN 0.101 nan 8.270 nan 0.000 0.475 46 P HA 0.120 nan 4.420 nan 0.000 0.266 46 P C -1.197 176.242 177.300 0.232 0.000 1.195 46 P CA 0.096 63.139 63.100 -0.094 0.000 0.768 46 P CB 0.462 31.918 31.700 -0.406 0.000 0.838 47 K N 2.884 123.411 120.400 0.212 0.000 2.557 47 K HA 0.556 4.876 4.320 0.000 0.000 0.257 47 K C -1.668 174.981 176.600 0.081 0.000 0.933 47 K CA -0.573 55.835 56.287 0.202 0.000 0.820 47 K CB 1.722 34.372 32.500 0.250 0.000 1.330 47 K HN 0.441 nan 8.250 nan 0.000 0.432 48 M N 1.536 121.130 119.600 -0.010 0.000 2.727 48 M HA 0.266 4.746 4.480 0.000 0.000 0.300 48 M C -0.446 175.813 176.300 -0.069 0.000 1.246 48 M CA -0.488 54.798 55.300 -0.023 0.000 0.835 48 M CB 2.500 35.090 32.600 -0.018 0.000 1.755 48 M HN 0.863 nan 8.290 nan 0.000 0.473 49 Q N -0.329 119.442 119.800 -0.048 0.000 2.155 49 Q HA 0.187 4.527 4.340 0.000 0.000 0.220 49 Q C 0.320 176.289 176.000 -0.051 0.000 0.819 49 Q CA 0.068 55.840 55.803 -0.051 0.000 1.032 49 Q CB 0.483 29.206 28.738 -0.026 0.000 1.151 49 Q HN 0.910 nan 8.270 nan 0.000 0.487 50 T N 0.391 114.911 114.554 -0.057 0.000 2.962 50 T HA -0.008 4.342 4.350 0.000 0.000 0.270 50 T C 0.609 175.277 174.700 -0.053 0.000 1.088 50 T CA 1.091 63.163 62.100 -0.047 0.000 1.127 50 T CB -0.074 68.767 68.868 -0.045 0.000 0.883 50 T HN 0.383 nan 8.240 nan 0.000 0.493 51 L N -2.814 118.361 121.223 -0.080 0.000 2.741 51 L HA 0.633 4.973 4.340 0.000 0.000 0.256 51 L C -0.859 175.909 176.870 -0.169 0.000 1.084 51 L CA -0.767 54.014 54.840 -0.098 0.000 1.021 51 L CB 0.938 42.941 42.059 -0.094 0.000 1.588 51 L HN -0.518 nan 8.230 nan 0.000 0.368 52 E N 0.042 120.079 120.200 -0.272 0.000 2.451 52 E HA 0.248 4.598 4.350 0.000 0.000 0.194 52 E C 1.408 177.427 176.600 -0.969 0.000 1.027 52 E CA 0.578 56.678 56.400 -0.501 0.000 0.914 52 E CB 0.489 29.948 29.700 -0.403 0.000 1.054 52 E HN 0.874 nan 8.360 nan 0.000 0.461 53 G N 1.143 109.617 108.800 -0.543 0.000 2.736 53 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 53 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 53 G C 1.276 176.027 174.900 -0.248 0.000 1.158 53 G CA 0.095 44.958 45.100 -0.396 0.000 0.801 53 G HN 0.331 nan 8.290 nan 0.000 0.528 54 L N -0.745 120.340 121.223 -0.231 0.000 2.465 54 L HA 0.175 4.515 4.340 0.000 0.000 0.224 54 L C 2.111 179.230 176.870 0.416 0.000 1.145 54 L CA 0.266 55.170 54.840 0.105 0.000 0.834 54 L CB -0.220 41.949 42.059 0.183 0.000 0.944 54 L HN 0.375 nan 8.230 nan 0.000 0.451 55 F N -0.487 119.622 119.950 0.264 0.000 2.346 55 F HA -0.270 4.257 4.527 0.000 0.000 0.301 55 F C 2.194 178.270 175.800 0.459 0.000 1.070 55 F CA 0.543 58.739 58.000 0.327 0.000 1.407 55 F CB -0.146 38.959 39.000 0.176 0.000 1.072 55 F HN 0.337 nan 8.300 nan 0.000 0.543 56 D N 0.341 121.016 120.400 0.459 0.000 2.805 56 D HA -0.035 4.605 4.640 0.000 0.000 0.271 56 D C -0.004 176.350 176.300 0.090 0.000 1.166 56 D CA 1.230 55.407 54.000 0.295 0.000 1.004 56 D CB 0.208 41.092 40.800 0.140 0.000 1.136 56 D HN 0.255 nan 8.370 nan 0.000 0.444 57 D N -0.572 119.752 120.400 -0.126 0.000 3.216 57 D HA 0.229 4.869 4.640 0.000 0.000 0.348 57 D C -2.114 173.914 176.300 -0.454 0.000 1.407 57 D CA -0.610 53.040 54.000 -0.582 0.000 0.744 57 D CB 0.824 41.254 40.800 -0.617 0.000 1.264 57 D HN 0.113 nan 8.370 nan 0.000 0.543 58 P HA 0.070 nan 4.420 nan 0.000 0.200 58 P C -0.312 176.875 177.300 -0.189 0.000 1.198 58 P CA 0.254 63.268 63.100 -0.144 0.000 0.892 58 P CB 0.362 32.063 31.700 0.001 0.000 0.724 59 N N -0.901 117.760 118.700 -0.065 0.000 2.437 59 N HA 0.352 5.092 4.740 0.000 0.000 0.259 59 N C 0.660 176.163 175.510 -0.012 0.000 0.983 59 N CA -0.275 52.755 53.050 -0.034 0.000 0.937 59 N CB 1.257 39.779 38.487 0.058 0.000 1.122 59 N HN 0.002 nan 8.380 nan 0.000 0.499 60 A N 3.455 126.244 122.820 -0.052 0.000 1.834 60 A HA -0.233 4.087 4.320 0.000 0.000 0.216 60 A C 1.758 179.444 177.584 0.170 0.000 1.203 60 A CA 1.688 53.791 52.037 0.110 0.000 0.621 60 A CB -0.570 18.470 19.000 0.066 0.000 0.841 60 A HN 0.843 nan 8.150 nan 0.000 0.446 61 E N -0.042 120.221 120.200 0.104 0.000 2.204 61 E HA -0.092 4.258 4.350 0.000 0.000 0.195 61 E C 1.512 178.200 176.600 0.146 0.000 0.990 61 E CA 1.587 58.047 56.400 0.100 0.000 0.821 61 E CB -1.554 28.170 29.700 0.039 0.000 0.750 61 E HN 0.462 nan 8.360 nan 0.000 0.477 62 T N -0.030 114.636 114.554 0.186 0.000 2.897 62 T HA -0.137 4.213 4.350 0.000 0.000 0.271 62 T C 0.687 175.561 174.700 0.291 0.000 1.084 62 T CA 1.348 63.570 62.100 0.204 0.000 1.123 62 T CB -0.273 68.727 68.868 0.220 0.000 0.865 62 T HN 0.298 nan 8.240 nan 0.000 0.496 63 W N 1.338 122.673 121.300 0.058 0.000 2.519 63 W HA 0.341 5.001 4.660 0.000 0.000 0.313 63 W C 2.823 179.330 176.519 -0.019 0.000 1.156 63 W CA 0.003 57.365 57.345 0.029 0.000 1.394 63 W CB -1.422 28.056 29.460 0.030 0.000 1.154 63 W HN 0.181 nan 8.180 nan 0.000 0.498 64 A N 0.409 123.376 122.820 0.246 0.000 1.909 64 A HA -0.346 3.974 4.320 0.000 0.000 0.221 64 A C 1.923 179.532 177.584 0.041 0.000 1.223 64 A CA 3.257 55.354 52.037 0.100 0.000 0.658 64 A CB -1.085 17.952 19.000 0.061 0.000 0.831 64 A HN 0.335 nan 8.150 nan 0.000 0.462 65 M N -1.332 118.289 119.600 0.035 0.000 2.086 65 M HA -0.122 4.358 4.480 0.000 0.000 0.261 65 M C 2.139 178.429 176.300 -0.017 0.000 1.067 65 M CA 1.999 57.291 55.300 -0.014 0.000 1.116 65 M CB -0.275 32.314 32.600 -0.019 0.000 1.348 65 M HN 0.293 nan 8.290 nan 0.000 0.407 66 K N 0.909 121.309 120.400 0.001 0.000 2.280 66 K HA -0.139 4.181 4.320 0.000 0.000 0.202 66 K C 1.331 177.900 176.600 -0.052 0.000 1.047 66 K CA 1.542 57.807 56.287 -0.037 0.000 0.942 66 K CB -0.060 32.397 32.500 -0.071 0.000 0.739 66 K HN 0.518 nan 8.250 nan 0.000 0.457 67 E N -0.762 119.420 120.200 -0.030 0.000 2.099 67 E HA -0.047 4.303 4.350 0.000 0.000 0.191 67 E C 1.712 178.305 176.600 -0.012 0.000 0.962 67 E CA 0.401 56.784 56.400 -0.028 0.000 0.826 67 E CB -0.214 29.480 29.700 -0.009 0.000 0.788 67 E HN 0.032 nan 8.360 nan 0.000 0.461 68 L N 1.542 122.757 121.223 -0.013 0.000 2.129 68 L HA -0.161 4.179 4.340 0.000 0.000 0.212 68 L C 2.128 178.988 176.870 -0.016 0.000 1.087 68 L CA 1.336 56.164 54.840 -0.020 0.000 0.757 68 L CB -0.332 41.681 42.059 -0.077 0.000 0.896 68 L HN 0.181 nan 8.230 nan 0.000 0.434 69 L N -1.334 119.873 121.223 -0.027 0.000 2.265 69 L HA -0.116 4.224 4.340 0.000 0.000 0.215 69 L C 0.667 177.534 176.870 -0.005 0.000 1.117 69 L CA 0.517 55.344 54.840 -0.022 0.000 0.782 69 L CB -0.230 41.810 42.059 -0.031 0.000 0.914 69 L HN 0.298 nan 8.230 nan 0.000 0.441 70 T N -1.740 112.811 114.554 -0.005 0.000 2.847 70 T HA 0.302 4.652 4.350 0.000 0.000 0.279 70 T C 0.731 175.446 174.700 0.025 0.000 0.984 70 T CA -0.129 61.972 62.100 0.001 0.000 0.988 70 T CB 1.412 70.272 68.868 -0.013 0.000 1.040 70 T HN 0.207 nan 8.240 nan 0.000 0.528 71 G N -0.173 108.643 108.800 0.028 0.000 3.678 71 G HA2 0.148 4.108 3.960 0.000 0.000 0.287 71 G HA3 0.148 4.108 3.960 0.000 0.000 0.287 71 G C 0.957 175.883 174.900 0.044 0.000 1.280 71 G CA -0.483 44.645 45.100 0.047 0.000 1.118 71 G HN 0.575 nan 8.290 nan 0.000 0.563 72 R N -0.716 119.808 120.500 0.040 0.000 2.175 72 R HA 0.254 4.595 4.340 0.000 0.000 0.202 72 R C 0.677 177.009 176.300 0.052 0.000 1.018 72 R CA -0.029 56.092 56.100 0.036 0.000 1.029 72 R CB 0.089 30.403 30.300 0.022 0.000 0.959 72 R HN 0.280 nan 8.270 nan 0.000 0.480 73 L N 1.335 122.604 121.223 0.077 0.000 2.466 73 L HA 0.272 4.612 4.340 0.000 0.000 0.257 73 L C -0.151 176.808 176.870 0.149 0.000 1.189 73 L CA -0.617 54.286 54.840 0.105 0.000 0.813 73 L CB 1.038 43.165 42.059 0.114 0.000 1.118 73 L HN -0.179 nan 8.230 nan 0.000 0.471 74 V N 1.213 121.211 119.914 0.141 0.000 2.569 74 V HA 0.355 4.475 4.120 0.000 0.000 0.301 74 V C -0.762 175.405 176.094 0.123 0.000 1.044 74 V CA -0.546 61.796 62.300 0.070 0.000 0.874 74 V CB 1.263 33.074 31.823 -0.021 0.000 1.002 74 V HN 0.535 nan 8.190 nan 0.000 0.424 75 F N 1.849 121.807 119.950 0.014 0.000 2.427 75 F HA 0.998 5.525 4.527 0.000 0.000 0.348 75 F C 0.381 176.191 175.800 0.018 0.000 1.125 75 F CA -0.630 57.380 58.000 0.017 0.000 0.989 75 F CB 1.606 40.619 39.000 0.021 0.000 1.165 75 F HN 0.627 nan 8.300 nan 0.000 0.442 76 G N 2.179 110.979 108.800 -0.000 0.000 2.714 76 G HA2 0.294 4.254 3.960 0.000 0.000 0.292 76 G HA3 0.294 4.254 3.960 0.000 0.000 0.292 76 G C -0.213 174.706 174.900 0.031 0.000 1.308 76 G CA -0.600 44.470 45.100 -0.050 0.000 0.964 76 G HN 0.585 nan 8.290 nan 0.000 0.484 77 E N -0.512 119.697 120.200 0.016 0.000 2.107 77 E HA -0.062 4.288 4.350 0.000 0.000 0.191 77 E C 0.075 176.690 176.600 0.026 0.000 0.982 77 E CA 0.761 57.181 56.400 0.033 0.000 0.809 77 E CB 0.266 29.979 29.700 0.022 0.000 0.756 77 E HN 0.401 nan 8.360 nan 0.000 0.459 78 N N 0.182 118.889 118.700 0.011 0.000 2.751 78 N HA 0.019 4.759 4.740 0.000 0.000 0.234 78 N C -0.012 175.497 175.510 -0.000 0.000 1.403 78 N CA -0.001 53.055 53.050 0.009 0.000 0.747 78 N CB 0.532 39.023 38.487 0.007 0.000 1.326 78 N HN -0.010 nan 8.380 nan 0.000 0.532 79 L N 1.098 122.322 121.223 0.001 0.000 2.121 79 L HA 0.357 4.697 4.340 0.000 0.000 0.200 79 L C 0.170 177.039 176.870 -0.001 0.000 1.077 79 L CA 1.382 56.217 54.840 -0.008 0.000 0.766 79 L CB 0.234 42.288 42.059 -0.008 0.000 0.931 79 L HN 0.173 nan 8.230 nan 0.000 0.452 80 V N 0.249 120.167 119.914 0.007 0.000 2.577 80 V HA 0.361 4.481 4.120 0.000 0.000 0.303 80 V C -2.216 173.883 176.094 0.009 0.000 1.042 80 V CA -1.694 60.610 62.300 0.006 0.000 0.872 80 V CB 1.239 33.066 31.823 0.008 0.000 0.998 80 V HN 0.134 nan 8.190 nan 0.000 0.423 81 P HA -0.035 nan 4.420 nan 0.000 0.257 81 P C 1.030 178.335 177.300 0.009 0.000 1.153 81 P CA 0.368 63.472 63.100 0.007 0.000 0.762 81 P CB 0.459 32.162 31.700 0.005 0.000 0.743 82 E N 2.458 122.665 120.200 0.012 0.000 2.196 82 E HA -0.322 4.028 4.350 0.000 0.000 0.222 82 E C 1.208 177.815 176.600 0.013 0.000 1.072 82 E CA 1.876 58.285 56.400 0.015 0.000 0.902 82 E CB -0.467 29.242 29.700 0.015 0.000 0.780 82 E HN 0.625 nan 8.360 nan 0.000 0.467 83 D N -0.319 120.086 120.400 0.009 0.000 2.301 83 D HA -0.043 4.597 4.640 0.000 0.000 0.206 83 D C 1.985 178.287 176.300 0.002 0.000 0.979 83 D CA 0.163 54.168 54.000 0.008 0.000 0.874 83 D CB 0.204 41.008 40.800 0.008 0.000 0.968 83 D HN -0.055 nan 8.370 nan 0.000 0.510 84 R N 0.863 121.364 120.500 0.002 0.000 2.237 84 R HA -0.019 4.321 4.340 0.000 0.000 0.219 84 R C 2.368 178.663 176.300 -0.008 0.000 1.080 84 R CA 0.457 56.556 56.100 -0.002 0.000 0.995 84 R CB -0.538 29.762 30.300 0.001 0.000 0.875 84 R HN 0.252 nan 8.270 nan 0.000 0.462 85 L N 0.409 121.627 121.223 -0.009 0.000 2.005 85 L HA -0.225 4.115 4.340 0.000 0.000 0.207 85 L C 1.967 178.804 176.870 -0.055 0.000 1.072 85 L CA 1.805 56.633 54.840 -0.021 0.000 0.744 85 L CB -0.461 41.593 42.059 -0.009 0.000 0.895 85 L HN 0.294 nan 8.230 nan 0.000 0.433 86 Q N 0.114 119.885 119.800 -0.048 0.000 2.181 86 Q HA -0.274 4.066 4.340 0.000 0.000 0.205 86 Q C 2.122 178.075 176.000 -0.079 0.000 0.980 86 Q CA 1.974 57.729 55.803 -0.080 0.000 0.862 86 Q CB -0.583 28.146 28.738 -0.014 0.000 0.905 86 Q HN 0.610 nan 8.270 nan 0.000 0.429 87 K N 0.994 121.371 120.400 -0.039 0.000 2.001 87 K HA -0.163 4.157 4.320 0.000 0.000 0.208 87 K C 2.006 178.594 176.600 -0.021 0.000 1.048 87 K CA 1.231 57.505 56.287 -0.022 0.000 0.932 87 K CB 0.053 32.548 32.500 -0.008 0.000 0.715 87 K HN 0.079 nan 8.250 nan 0.000 0.437 88 E N 0.547 120.736 120.200 -0.017 0.000 2.204 88 E HA -0.189 4.161 4.350 0.000 0.000 0.195 88 E C 1.911 178.523 176.600 0.020 0.000 0.990 88 E CA 1.125 57.527 56.400 0.003 0.000 0.821 88 E CB -0.056 29.649 29.700 0.009 0.000 0.750 88 E HN 0.398 nan 8.360 nan 0.000 0.477 89 M N 0.373 119.948 119.600 -0.042 0.000 2.156 89 M HA -0.123 4.357 4.480 0.000 0.000 0.264 89 M C 1.767 178.068 176.300 0.001 0.000 1.067 89 M CA 1.340 56.598 55.300 -0.070 0.000 1.131 89 M CB 0.170 32.521 32.600 -0.416 0.000 1.368 89 M HN -0.035 nan 8.290 nan 0.000 0.416 90 E N -0.496 119.674 120.200 -0.050 0.000 2.106 90 E HA -0.196 4.154 4.350 0.000 0.000 0.192 90 E C 2.027 178.658 176.600 0.052 0.000 0.984 90 E CA 1.009 57.421 56.400 0.020 0.000 0.806 90 E CB -0.117 29.589 29.700 0.010 0.000 0.750 90 E HN 0.496 nan 8.360 nan 0.000 0.458 91 R N 0.304 120.825 120.500 0.035 0.000 2.096 91 R HA -0.087 4.253 4.340 0.000 0.000 0.235 91 R C 2.111 178.418 176.300 0.011 0.000 1.127 91 R CA 1.235 57.348 56.100 0.022 0.000 0.968 91 R CB -0.114 30.193 30.300 0.012 0.000 0.861 91 R HN 0.233 nan 8.270 nan 0.000 0.440 92 I N -1.741 118.849 120.570 0.033 0.000 3.708 92 I HA 0.011 4.181 4.170 0.000 0.000 0.302 92 I C -0.190 175.771 176.117 -0.261 0.000 1.255 92 I CA 0.062 61.300 61.300 -0.103 0.000 1.362 92 I CB 0.425 38.356 38.000 -0.116 0.000 1.100 92 I HN -0.043 nan 8.210 nan 0.000 0.434 93 Y N 2.322 122.628 120.300 0.011 0.000 2.345 93 Y HA 0.464 5.014 4.550 0.000 0.000 0.331 93 Y C -2.474 173.455 175.900 0.049 0.000 0.959 93 Y CA -2.846 55.276 58.100 0.037 0.000 1.204 93 Y CB 0.592 39.087 38.460 0.058 0.000 1.135 93 Y HN -0.124 nan 8.280 nan 0.000 0.477 94 P HA 0.620 nan 4.420 nan 0.000 0.283 94 P C 0.602 177.972 177.300 0.117 0.000 1.271 94 P CA -0.122 63.035 63.100 0.095 0.000 0.841 94 P CB 1.775 33.501 31.700 0.044 0.000 1.122 95 G N -1.214 107.643 108.800 0.094 0.000 3.006 95 G HA2 -0.126 3.834 3.960 0.000 0.000 0.195 95 G HA3 -0.126 3.834 3.960 0.000 0.000 0.195 95 G C -0.067 174.879 174.900 0.077 0.000 1.034 95 G CA 0.004 45.159 45.100 0.091 0.000 0.807 95 G HN 0.564 nan 8.290 nan 0.000 0.469 96 E N 0.000 120.250 120.200 0.083 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.441 56.400 0.068 0.000 0.976 96 E CB 0.000 29.731 29.700 0.051 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440