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 2pkh_1_G DATA FIRST_RESID 109 DATA SEQUENCE RHTCKVXVLK EEAAGSERAL ALDXREGQRV FHSLIVHFEN DIPVQIEDRF DATA SEQUENCE VNAQVAPDYL KQDFTLQTPY AYLSQVAPLT EGEHVVEAIL AEADECKLLQ DATA SEQUENCE IDAGEPCLLI RRRTWSGRQP VTAARLIHPG SRHRLEGRFT K 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 109 R HA 0.000 nan 4.340 nan 0.000 0.208 109 R C 0.000 176.380 176.300 0.133 0.000 0.893 109 R CA 0.000 56.155 56.100 0.092 0.000 0.921 109 R CB 0.000 30.331 30.300 0.051 0.000 0.687 110 H N 3.639 122.761 119.070 0.085 0.000 2.848 110 H HA 0.185 4.741 4.556 -0.000 0.000 0.317 110 H C -0.816 174.590 175.328 0.131 0.000 1.046 110 H CA 1.242 57.362 56.048 0.121 0.000 1.470 110 H CB 0.904 30.732 29.762 0.109 0.000 1.483 110 H HN 0.679 nan 8.280 nan 0.000 0.548 111 T N 2.423 116.760 114.554 -0.361 0.000 2.907 111 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 111 T C -0.049 174.447 174.700 -0.339 0.000 1.066 111 T CA -0.757 61.146 62.100 -0.329 0.000 1.012 111 T CB 1.214 70.000 68.868 -0.136 0.000 1.184 111 T HN 0.794 nan 8.240 nan 0.000 0.522 112 C N 0.013 119.223 119.300 -0.151 0.000 3.090 112 C HA 0.904 5.364 4.460 -0.000 0.000 0.305 112 C C -1.207 173.792 174.990 0.015 0.000 1.292 112 C CA -0.973 58.012 59.018 -0.055 0.000 1.482 112 C CB 0.848 28.438 27.740 -0.250 0.000 1.897 112 C HN 1.302 nan 8.230 nan 0.000 0.469 113 K N 2.261 122.691 120.400 0.050 0.000 2.507 113 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 113 K C -0.513 176.069 176.600 -0.030 0.000 0.943 113 K CA -0.404 55.904 56.287 0.035 0.000 0.808 113 K CB 1.851 34.422 32.500 0.118 0.000 1.142 113 K HN 0.760 nan 8.250 nan 0.000 0.426 117 L N 5.744 126.901 121.223 -0.110 0.000 2.617 117 L HA 0.781 5.121 4.340 -0.000 0.000 0.259 117 L C -0.773 176.090 176.870 -0.012 0.000 0.995 117 L CA 0.010 54.824 54.840 -0.042 0.000 0.899 117 L CB 1.061 43.100 42.059 -0.032 0.000 1.181 117 L HN 0.821 nan 8.230 nan 0.000 0.437 118 K N 2.244 122.677 120.400 0.055 0.000 2.568 118 K HA 0.485 4.805 4.320 -0.000 0.000 0.273 118 K C -1.381 175.373 176.600 0.258 0.000 0.951 118 K CA -0.905 55.445 56.287 0.105 0.000 0.854 118 K CB 1.926 34.465 32.500 0.064 0.000 1.424 118 K HN 0.362 nan 8.250 nan 0.000 0.427 119 E N 1.465 121.849 120.200 0.306 0.000 2.366 119 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 119 E C -0.916 175.820 176.600 0.226 0.000 1.051 119 E CA -0.167 56.467 56.400 0.389 0.000 0.884 119 E CB 0.839 30.778 29.700 0.397 0.000 1.006 119 E HN 0.622 nan 8.360 nan 0.000 0.417 120 E N 1.376 121.685 120.200 0.182 0.000 2.456 120 E HA 0.617 4.967 4.350 -0.000 0.000 0.278 120 E C -1.494 175.149 176.600 0.072 0.000 1.034 120 E CA -1.227 55.253 56.400 0.134 0.000 0.846 120 E CB 0.592 30.404 29.700 0.186 0.000 1.460 120 E HN 0.423 nan 8.360 nan 0.000 0.463 121 A N 0.231 123.080 122.820 0.048 0.000 2.351 121 A HA 0.588 4.908 4.320 -0.000 0.000 0.257 121 A C 1.055 178.635 177.584 -0.006 0.000 1.087 121 A CA 0.272 52.313 52.037 0.007 0.000 0.798 121 A CB 0.633 19.634 19.000 0.001 0.000 1.033 121 A HN 0.804 nan 8.150 nan 0.000 0.488 122 A N 1.480 124.276 122.820 -0.041 0.000 1.877 122 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 122 A C 1.795 179.317 177.584 -0.103 0.000 1.186 122 A CA 2.033 54.023 52.037 -0.079 0.000 0.620 122 A CB -1.327 17.618 19.000 -0.091 0.000 0.822 122 A HN 2.915 nan 8.150 nan 0.000 0.443 123 G N -1.852 106.904 108.800 -0.073 0.000 2.796 123 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.226 123 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.226 123 G C 0.839 175.685 174.900 -0.090 0.000 1.381 123 G CA 0.682 45.738 45.100 -0.075 0.000 0.867 123 G HN 1.512 nan 8.290 nan 0.000 0.552 124 S N -0.891 114.762 115.700 -0.079 0.000 2.382 124 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 124 S C 1.870 176.409 174.600 -0.102 0.000 1.027 124 S CA 2.060 60.214 58.200 -0.075 0.000 0.991 124 S CB -0.162 63.003 63.200 -0.058 0.000 0.823 124 S HN 0.934 nan 8.310 nan 0.000 0.469 125 E N 0.811 120.926 120.200 -0.141 0.000 2.051 125 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 125 E C 2.224 178.687 176.600 -0.229 0.000 0.979 125 E CA 0.418 56.711 56.400 -0.179 0.000 0.803 125 E CB 0.031 29.603 29.700 -0.214 0.000 0.761 125 E HN 0.267 nan 8.360 nan 0.000 0.451 126 R N 0.340 120.664 120.500 -0.293 0.000 2.148 126 R HA 0.084 4.424 4.340 -0.000 0.000 0.223 126 R C 2.013 178.205 176.300 -0.180 0.000 1.088 126 R CA 1.057 56.976 56.100 -0.301 0.000 0.985 126 R CB -0.637 29.442 30.300 -0.367 0.000 0.880 126 R HN 0.245 nan 8.270 nan 0.000 0.451 127 A N 0.588 123.325 122.820 -0.138 0.000 1.917 127 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 127 A C 2.052 179.589 177.584 -0.079 0.000 1.182 127 A CA 1.463 53.444 52.037 -0.094 0.000 0.633 127 A CB -0.613 18.343 19.000 -0.073 0.000 0.819 127 A HN 0.246 nan 8.150 nan 0.000 0.448 128 L N -1.145 120.028 121.223 -0.083 0.000 2.044 128 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 128 L C 3.091 179.923 176.870 -0.063 0.000 1.075 128 L CA 1.026 55.829 54.840 -0.060 0.000 0.747 128 L CB -0.544 41.481 42.059 -0.056 0.000 0.903 128 L HN 0.410 nan 8.230 nan 0.000 0.435 129 A N -0.147 122.611 122.820 -0.104 0.000 1.930 129 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 129 A C 1.995 179.503 177.584 -0.127 0.000 1.175 129 A CA 1.290 53.260 52.037 -0.112 0.000 0.627 129 A CB -0.453 18.451 19.000 -0.160 0.000 0.815 129 A HN 0.414 nan 8.150 nan 0.000 0.443 130 L N -0.772 120.373 121.223 -0.131 0.000 2.769 130 L HA 0.161 4.501 4.340 -0.000 0.000 0.240 130 L C 0.316 177.140 176.870 -0.077 0.000 1.163 130 L CA -0.167 54.590 54.840 -0.137 0.000 0.962 130 L CB -0.498 41.473 42.059 -0.147 0.000 1.258 130 L HN 0.411 nan 8.230 nan 0.000 0.513 134 E N 0.346 120.521 120.200 -0.041 0.000 2.267 134 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 134 E C 1.080 177.657 176.600 -0.039 0.000 0.998 134 E CA 1.440 57.813 56.400 -0.044 0.000 0.830 134 E CB 0.166 29.843 29.700 -0.039 0.000 0.751 134 E HN 0.731 nan 8.360 nan 0.000 0.491 135 G N 0.493 109.274 108.800 -0.033 0.000 3.088 135 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 135 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 135 G C 0.490 175.370 174.900 -0.034 0.000 1.159 135 G CA -0.372 44.712 45.100 -0.027 0.000 0.760 135 G HN 0.062 nan 8.290 nan 0.000 0.550 136 Q N 0.664 120.437 119.800 -0.045 0.000 2.392 136 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 136 Q C 0.016 175.972 176.000 -0.073 0.000 1.003 136 Q CA -0.136 55.631 55.803 -0.060 0.000 0.888 136 Q CB 0.755 29.453 28.738 -0.067 0.000 1.260 136 Q HN 0.098 nan 8.270 nan 0.000 0.435 137 R N 1.139 121.579 120.500 -0.099 0.000 2.410 137 R HA 0.336 4.676 4.340 -0.000 0.000 0.288 137 R C -0.318 175.849 176.300 -0.221 0.000 1.051 137 R CA -0.269 55.752 56.100 -0.132 0.000 1.021 137 R CB 0.427 30.637 30.300 -0.149 0.000 1.032 137 R HN 0.472 nan 8.270 nan 0.000 0.481 138 V N -0.745 119.062 119.914 -0.178 0.000 3.001 138 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 138 V C -0.688 175.331 176.094 -0.124 0.000 1.099 138 V CA -1.157 61.031 62.300 -0.187 0.000 0.989 138 V CB 1.876 33.707 31.823 0.013 0.000 1.040 138 V HN 0.373 nan 8.190 nan 0.000 0.434 139 F N 1.451 121.412 119.950 0.020 0.000 2.399 139 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 139 F C 0.270 176.099 175.800 0.047 0.000 1.097 139 F CA -0.586 57.447 58.000 0.056 0.000 1.076 139 F CB 0.966 39.996 39.000 0.050 0.000 1.162 139 F HN 0.849 nan 8.300 nan 0.000 0.495 140 H N 1.008 120.177 119.070 0.165 0.000 2.744 140 H HA 0.558 5.114 4.556 -0.000 0.000 0.339 140 H C -1.300 173.999 175.328 -0.049 0.000 1.004 140 H CA -0.658 55.293 56.048 -0.161 0.000 1.257 140 H CB 1.325 30.965 29.762 -0.203 0.000 1.552 140 H HN 0.667 nan 8.280 nan 0.000 0.522 141 S N 5.501 121.229 115.700 0.047 0.000 2.513 141 S HA 0.447 4.917 4.470 -0.000 0.000 0.299 141 S C -0.941 173.560 174.600 -0.165 0.000 1.087 141 S CA -1.019 57.145 58.200 -0.060 0.000 1.012 141 S CB 2.197 65.423 63.200 0.042 0.000 1.044 141 S HN 0.578 nan 8.310 nan 0.000 0.485 142 L N 3.582 124.672 121.223 -0.222 0.000 2.372 142 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 142 L C -1.687 175.109 176.870 -0.124 0.000 0.989 142 L CA -0.846 53.901 54.840 -0.155 0.000 0.841 142 L CB 0.792 42.752 42.059 -0.165 0.000 1.225 142 L HN 0.789 nan 8.230 nan 0.000 0.414 143 I N 5.166 125.665 120.570 -0.119 0.000 2.433 143 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 143 I C -0.607 175.367 176.117 -0.238 0.000 1.001 143 I CA -0.922 60.273 61.300 -0.176 0.000 1.119 143 I CB 2.122 40.004 38.000 -0.196 0.000 1.289 143 I HN 0.208 nan 8.210 nan 0.000 0.438 144 V N 5.163 124.909 119.914 -0.281 0.000 2.435 144 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 144 V C -0.218 175.550 176.094 -0.544 0.000 1.030 144 V CA -0.674 61.393 62.300 -0.389 0.000 0.881 144 V CB 1.274 32.851 31.823 -0.411 0.000 0.983 144 V HN 0.574 nan 8.190 nan 0.000 0.445 145 H N 4.041 122.903 119.070 -0.347 0.000 2.458 145 H HA 0.558 5.113 4.556 -0.000 0.000 0.330 145 H C -1.128 173.988 175.328 -0.355 0.000 1.111 145 H CA -0.199 55.748 56.048 -0.167 0.000 1.245 145 H CB 1.654 31.449 29.762 0.055 0.000 1.456 145 H HN 0.485 nan 8.280 nan 0.000 0.488 146 F N 0.566 120.551 119.950 0.059 0.000 2.561 146 F HA 0.289 4.816 4.527 -0.000 0.000 0.321 146 F C 0.461 176.305 175.800 0.074 0.000 1.065 146 F CA -0.725 57.295 58.000 0.034 0.000 0.934 146 F CB 1.974 40.953 39.000 -0.035 0.000 1.215 146 F HN 0.366 nan 8.300 nan 0.000 0.471 147 E N 1.232 121.589 120.200 0.262 0.000 2.186 147 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 147 E C -1.082 175.611 176.600 0.154 0.000 0.881 147 E CA -0.639 55.876 56.400 0.192 0.000 0.752 147 E CB 0.874 30.669 29.700 0.158 0.000 1.176 147 E HN 0.680 nan 8.360 nan 0.000 0.421 148 N N 3.731 122.501 118.700 0.116 0.000 2.727 148 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 148 N C -0.822 174.729 175.510 0.067 0.000 1.040 148 N CA 0.817 53.910 53.050 0.071 0.000 0.712 148 N CB -0.567 37.957 38.487 0.063 0.000 0.912 148 N HN 0.707 nan 8.380 nan 0.000 0.545 149 D N -2.747 117.688 120.400 0.058 0.000 2.653 149 D HA -0.171 4.469 4.640 -0.000 0.000 0.184 149 D C -0.337 176.086 176.300 0.206 0.000 0.993 149 D CA 1.243 55.248 54.000 0.007 0.000 1.027 149 D CB -0.544 40.246 40.800 -0.017 0.000 1.089 149 D HN 0.426 nan 8.370 nan 0.000 0.447 150 I N 1.371 122.093 120.570 0.253 0.000 2.304 150 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 150 I C -2.113 174.153 176.117 0.248 0.000 1.018 150 I CA -2.170 59.270 61.300 0.233 0.000 1.260 150 I CB 0.579 38.660 38.000 0.135 0.000 1.390 150 I HN -0.290 nan 8.210 nan 0.000 0.475 151 P HA 0.059 nan 4.420 nan 0.000 0.267 151 P C 0.828 178.077 177.300 -0.086 0.000 1.205 151 P CA 0.152 63.123 63.100 -0.214 0.000 0.765 151 P CB 0.797 32.362 31.700 -0.226 0.000 0.828 152 V N -0.053 119.800 119.914 -0.100 0.000 3.485 152 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 152 V C 0.158 176.230 176.094 -0.037 0.000 1.495 152 V CA 0.336 62.635 62.300 -0.001 0.000 1.018 152 V CB -0.217 31.648 31.823 0.069 0.000 0.818 152 V HN 0.494 nan 8.190 nan 0.000 0.436 153 Q N 0.179 119.906 119.800 -0.121 0.000 2.468 153 Q HA 0.534 4.874 4.340 -0.000 0.000 0.263 153 Q C -2.170 173.728 176.000 -0.171 0.000 0.979 153 Q CA -0.583 55.092 55.803 -0.213 0.000 0.932 153 Q CB 2.938 31.535 28.738 -0.234 0.000 1.462 153 Q HN 0.495 nan 8.270 nan 0.000 0.403 154 I N 2.735 123.185 120.570 -0.199 0.000 2.336 154 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 154 I C -0.175 175.878 176.117 -0.107 0.000 0.991 154 I CA -0.360 60.859 61.300 -0.135 0.000 1.227 154 I CB 1.627 39.563 38.000 -0.107 0.000 1.366 154 I HN 0.545 nan 8.210 nan 0.000 0.466 155 E N 6.115 126.291 120.200 -0.041 0.000 2.073 155 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 155 E C -1.318 175.270 176.600 -0.020 0.000 0.917 155 E CA -0.577 55.813 56.400 -0.017 0.000 0.757 155 E CB 1.002 30.733 29.700 0.052 0.000 1.111 155 E HN 0.414 nan 8.360 nan 0.000 0.410 156 D N 4.507 124.910 120.400 0.005 0.000 2.427 156 D HA 0.175 4.815 4.640 -0.000 0.000 0.226 156 D C -0.907 175.397 176.300 0.006 0.000 1.076 156 D CA -0.371 53.649 54.000 0.033 0.000 0.849 156 D CB 0.502 41.379 40.800 0.128 0.000 1.052 156 D HN 0.365 nan 8.370 nan 0.000 0.515 157 R N 3.695 124.131 120.500 -0.106 0.000 2.562 157 R HA 0.505 4.845 4.340 -0.000 0.000 0.298 157 R C -1.204 174.883 176.300 -0.355 0.000 0.961 157 R CA -0.541 55.502 56.100 -0.096 0.000 0.881 157 R CB 0.749 31.043 30.300 -0.010 0.000 1.159 157 R HN 0.167 nan 8.270 nan 0.000 0.450 158 F N 3.099 123.021 119.950 -0.048 0.000 2.508 158 F HA 0.520 5.047 4.527 -0.000 0.000 0.325 158 F C -0.346 175.358 175.800 -0.161 0.000 1.090 158 F CA -0.910 57.030 58.000 -0.100 0.000 0.945 158 F CB 2.268 41.168 39.000 -0.167 0.000 1.156 158 F HN 0.069 nan 8.300 nan 0.000 0.463 159 V N 1.812 121.680 119.914 -0.076 0.000 2.735 159 V HA 0.318 4.438 4.120 -0.000 0.000 0.310 159 V C -0.442 175.552 176.094 -0.167 0.000 1.061 159 V CA -1.208 60.975 62.300 -0.196 0.000 0.913 159 V CB 1.944 33.480 31.823 -0.478 0.000 1.005 159 V HN 0.708 nan 8.190 nan 0.000 0.428 160 N N 2.246 120.851 118.700 -0.158 0.000 2.452 160 N HA 0.150 4.890 4.740 -0.000 0.000 0.266 160 N C 0.851 176.224 175.510 -0.227 0.000 1.209 160 N CA 0.574 53.520 53.050 -0.173 0.000 0.929 160 N CB 1.906 40.318 38.487 -0.125 0.000 1.063 160 N HN 0.874 nan 8.380 nan 0.000 0.472 161 A N 3.957 126.530 122.820 -0.411 0.000 2.119 161 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 161 A C 1.827 179.264 177.584 -0.244 0.000 1.152 161 A CA 0.844 52.438 52.037 -0.739 0.000 0.708 161 A CB -0.082 18.044 19.000 -1.457 0.000 0.805 161 A HN 0.831 nan 8.150 nan 0.000 0.460 162 Q N -0.607 119.101 119.800 -0.153 0.000 2.311 162 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 162 Q C 1.787 177.788 176.000 0.001 0.000 0.954 162 Q CA 1.184 56.958 55.803 -0.048 0.000 0.885 162 Q CB -0.013 28.695 28.738 -0.050 0.000 0.963 162 Q HN 0.522 nan 8.270 nan 0.000 0.471 163 V N -0.185 119.723 119.914 -0.010 0.000 2.649 163 V HA -0.002 4.118 4.120 -0.000 0.000 0.248 163 V C 0.886 177.018 176.094 0.063 0.000 1.054 163 V CA 1.248 63.553 62.300 0.010 0.000 1.073 163 V CB 0.243 32.052 31.823 -0.024 0.000 0.699 163 V HN 0.210 nan 8.190 nan 0.000 0.463 164 A N 0.151 123.057 122.820 0.142 0.000 3.216 164 A HA 0.566 4.886 4.320 -0.000 0.000 0.321 164 A C -1.700 176.166 177.584 0.469 0.000 1.042 164 A CA -0.873 51.332 52.037 0.280 0.000 0.838 164 A CB 0.397 19.609 19.000 0.353 0.000 1.136 164 A HN 0.261 nan 8.150 nan 0.000 0.483 165 P HA -0.091 nan 4.420 nan 0.000 0.225 165 P C 0.073 177.575 177.300 0.337 0.000 1.148 165 P CA 1.244 64.599 63.100 0.425 0.000 0.779 165 P CB 0.298 32.136 31.700 0.230 0.000 0.780 166 D N -2.332 118.233 120.400 0.275 0.000 2.388 166 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 166 D C 1.321 177.653 176.300 0.054 0.000 1.133 166 D CA -0.406 53.672 54.000 0.129 0.000 0.831 166 D CB -0.559 40.325 40.800 0.141 0.000 0.962 166 D HN 0.110 nan 8.370 nan 0.000 0.502 167 Y N 1.377 121.664 120.300 -0.022 0.000 2.207 167 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 167 Y C 1.856 177.555 175.900 -0.336 0.000 1.156 167 Y CA 1.479 59.537 58.100 -0.070 0.000 1.182 167 Y CB -0.070 38.484 38.460 0.158 0.000 0.979 167 Y HN -0.014 nan 8.280 nan 0.000 0.521 168 L N -0.106 120.841 121.223 -0.461 0.000 2.465 168 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 168 L C 1.797 178.437 176.870 -0.383 0.000 1.145 168 L CA 0.982 55.569 54.840 -0.422 0.000 0.834 168 L CB -0.380 41.405 42.059 -0.457 0.000 0.944 168 L HN 0.155 nan 8.230 nan 0.000 0.451 169 K N -0.476 119.695 120.400 -0.382 0.000 2.487 169 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 169 K C 0.306 176.624 176.600 -0.470 0.000 1.027 169 K CA 0.085 56.169 56.287 -0.338 0.000 1.054 169 K CB 0.214 32.576 32.500 -0.229 0.000 0.824 169 K HN 0.256 nan 8.250 nan 0.000 0.510 170 Q N 1.029 120.367 119.800 -0.769 0.000 2.260 170 Q HA 0.093 4.433 4.340 -0.000 0.000 0.242 170 Q C -0.533 174.873 176.000 -0.989 0.000 0.932 170 Q CA -0.109 55.078 55.803 -1.027 0.000 0.891 170 Q CB 0.956 28.662 28.738 -1.720 0.000 1.222 170 Q HN -0.036 nan 8.270 nan 0.000 0.453 171 D N 1.117 121.091 120.400 -0.711 0.000 2.443 171 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 171 D C -0.450 175.617 176.300 -0.389 0.000 1.097 171 D CA -0.454 53.270 54.000 -0.461 0.000 0.865 171 D CB 0.062 40.710 40.800 -0.252 0.000 1.034 171 D HN 0.239 nan 8.370 nan 0.000 0.511 172 F N 1.328 121.178 119.950 -0.165 0.000 2.773 172 F HA 0.030 4.557 4.527 -0.000 0.000 0.304 172 F C 2.426 178.202 175.800 -0.041 0.000 1.129 172 F CA 0.286 58.214 58.000 -0.119 0.000 1.378 172 F CB -0.289 38.615 39.000 -0.159 0.000 1.095 172 F HN 0.361 nan 8.300 nan 0.000 0.565 173 T N -3.546 111.054 114.554 0.077 0.000 3.081 173 T HA 0.069 4.419 4.350 -0.000 0.000 0.255 173 T C 1.564 176.315 174.700 0.085 0.000 1.113 173 T CA 0.742 62.887 62.100 0.074 0.000 1.082 173 T CB -0.199 68.678 68.868 0.016 0.000 0.939 173 T HN 0.334 nan 8.240 nan 0.000 0.506 174 L N -0.535 120.723 121.223 0.059 0.000 2.609 174 L HA 0.451 4.791 4.340 -0.000 0.000 0.230 174 L C 0.771 177.696 176.870 0.093 0.000 1.087 174 L CA -0.126 54.746 54.840 0.054 0.000 0.874 174 L CB 0.306 42.364 42.059 -0.002 0.000 1.114 174 L HN 0.315 nan 8.230 nan 0.000 0.488 175 Q N 0.539 120.427 119.800 0.147 0.000 2.386 175 Q HA 0.228 4.568 4.340 -0.000 0.000 0.274 175 Q C -0.780 175.392 176.000 0.287 0.000 1.011 175 Q CA -0.544 55.374 55.803 0.192 0.000 0.867 175 Q CB 2.036 30.885 28.738 0.185 0.000 1.409 175 Q HN 0.134 nan 8.270 nan 0.000 0.395 176 T N 0.930 115.626 114.554 0.238 0.000 2.926 176 T HA 0.232 4.582 4.350 -0.000 0.000 0.307 176 T C -1.957 172.849 174.700 0.177 0.000 1.059 176 T CA -0.990 61.229 62.100 0.199 0.000 1.122 176 T CB 0.638 69.605 68.868 0.165 0.000 0.972 176 T HN 0.438 nan 8.240 nan 0.000 0.545 177 P HA -0.176 nan 4.420 nan 0.000 0.216 177 P C 1.114 178.511 177.300 0.162 0.000 1.157 177 P CA 1.167 64.119 63.100 -0.247 0.000 0.880 177 P CB -0.187 31.266 31.700 -0.413 0.000 0.791 178 Y N 0.333 120.669 120.300 0.060 0.000 2.128 178 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 178 Y C 2.438 178.399 175.900 0.101 0.000 1.154 178 Y CA 1.977 60.121 58.100 0.074 0.000 1.149 178 Y CB -1.034 37.449 38.460 0.039 0.000 0.976 178 Y HN -0.122 nan 8.280 nan 0.000 0.505 179 A N -0.753 122.203 122.820 0.226 0.000 1.908 179 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 179 A C 2.145 179.800 177.584 0.118 0.000 1.181 179 A CA 1.840 53.972 52.037 0.158 0.000 0.627 179 A CB -1.593 17.519 19.000 0.187 0.000 0.818 179 A HN 0.738 nan 8.150 nan 0.000 0.445 180 Y N 0.445 120.810 120.300 0.110 0.000 2.200 180 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 180 Y C 1.882 177.829 175.900 0.080 0.000 1.137 180 Y CA 1.841 60.021 58.100 0.132 0.000 1.163 180 Y CB -0.302 38.327 38.460 0.281 0.000 0.988 180 Y HN 0.201 nan 8.280 nan 0.000 0.518 181 L N -0.806 120.379 121.223 -0.064 0.000 2.141 181 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 181 L C 2.520 179.214 176.870 -0.293 0.000 1.094 181 L CA 1.336 56.053 54.840 -0.205 0.000 0.763 181 L CB -0.704 41.302 42.059 -0.089 0.000 0.908 181 L HN 0.116 nan 8.230 nan 0.000 0.437 182 S N -0.479 115.022 115.700 -0.331 0.000 2.400 182 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 182 S C 1.950 176.449 174.600 -0.168 0.000 1.025 182 S CA 1.325 59.367 58.200 -0.263 0.000 0.993 182 S CB -0.187 62.885 63.200 -0.215 0.000 0.808 182 S HN 0.493 nan 8.310 nan 0.000 0.478 183 Q N 0.163 119.851 119.800 -0.187 0.000 2.172 183 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 183 Q C 2.386 178.272 176.000 -0.189 0.000 0.964 183 Q CA 1.460 57.166 55.803 -0.161 0.000 0.855 183 Q CB -0.200 28.448 28.738 -0.150 0.000 0.918 183 Q HN 0.665 nan 8.270 nan 0.000 0.444 184 V N -3.061 116.681 119.914 -0.287 0.000 2.725 184 V HA 0.314 4.434 4.120 -0.000 0.000 0.247 184 V C 0.680 176.702 176.094 -0.120 0.000 1.058 184 V CA 0.582 62.752 62.300 -0.216 0.000 1.080 184 V CB -0.155 31.501 31.823 -0.278 0.000 0.713 184 V HN 0.146 nan 8.190 nan 0.000 0.465 185 A N 0.832 123.580 122.820 -0.120 0.000 2.539 185 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 185 A C -3.139 174.405 177.584 -0.067 0.000 1.073 185 A CA -1.850 50.145 52.037 -0.071 0.000 0.700 185 A CB 1.235 20.204 19.000 -0.051 0.000 1.296 185 A HN 0.172 nan 8.150 nan 0.000 0.405 186 P HA 0.283 nan 4.420 nan 0.000 0.271 186 P C -0.981 176.316 177.300 -0.004 0.000 1.233 186 P CA 0.375 63.464 63.100 -0.018 0.000 0.764 186 P CB 0.336 32.037 31.700 0.001 0.000 0.825 187 L N 4.061 125.279 121.223 -0.008 0.000 2.262 187 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 187 L C 1.649 178.574 176.870 0.091 0.000 1.035 187 L CA -0.234 54.623 54.840 0.028 0.000 0.820 187 L CB 1.024 43.060 42.059 -0.039 0.000 1.204 187 L HN 0.386 nan 8.230 nan 0.000 0.424 188 T N -1.539 113.087 114.554 0.119 0.000 3.022 188 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 188 T C 0.336 175.113 174.700 0.128 0.000 1.060 188 T CA -0.112 62.052 62.100 0.107 0.000 1.013 188 T CB 0.450 69.364 68.868 0.077 0.000 0.982 188 T HN 0.598 nan 8.240 nan 0.000 0.508 189 E N -0.770 119.555 120.200 0.209 0.000 2.400 189 E HA 0.524 4.874 4.350 -0.000 0.000 0.285 189 E C -1.553 175.291 176.600 0.407 0.000 1.005 189 E CA -0.881 55.651 56.400 0.220 0.000 0.816 189 E CB 1.442 31.198 29.700 0.093 0.000 1.220 189 E HN 0.329 nan 8.360 nan 0.000 0.426 190 G N 2.421 111.434 108.800 0.355 0.000 2.667 190 G HA2 0.478 4.437 3.960 -0.000 0.000 0.298 190 G HA3 0.478 4.437 3.960 -0.000 0.000 0.298 190 G C -1.578 173.530 174.900 0.346 0.000 1.377 190 G CA -0.510 44.795 45.100 0.342 0.000 0.964 190 G HN 0.436 nan 8.290 nan 0.000 0.493 191 E N -0.143 120.206 120.200 0.249 0.000 2.256 191 E HA 0.608 4.958 4.350 -0.000 0.000 0.267 191 E C -1.336 175.234 176.600 -0.050 0.000 0.892 191 E CA -0.803 55.756 56.400 0.266 0.000 0.775 191 E CB 1.606 31.540 29.700 0.390 0.000 1.207 191 E HN 0.575 nan 8.360 nan 0.000 0.420 192 H N 0.818 119.946 119.070 0.096 0.000 2.759 192 H HA 0.464 5.020 4.556 -0.000 0.000 0.354 192 H C -1.144 174.221 175.328 0.061 0.000 1.074 192 H CA -0.577 55.509 56.048 0.064 0.000 1.226 192 H CB 1.872 31.661 29.762 0.045 0.000 1.648 192 H HN 0.125 nan 8.280 nan 0.000 0.529 193 V N 3.829 123.831 119.914 0.147 0.000 2.531 193 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 193 V C -0.614 175.540 176.094 0.101 0.000 1.034 193 V CA -0.759 61.606 62.300 0.108 0.000 0.865 193 V CB 2.066 33.935 31.823 0.078 0.000 0.995 193 V HN 0.559 nan 8.190 nan 0.000 0.424 194 V N 4.759 124.728 119.914 0.091 0.000 2.409 194 V HA 0.576 4.696 4.120 -0.000 0.000 0.291 194 V C -0.226 175.907 176.094 0.066 0.000 1.020 194 V CA -0.425 61.925 62.300 0.084 0.000 0.848 194 V CB 1.636 33.506 31.823 0.078 0.000 0.990 194 V HN 0.932 nan 8.190 nan 0.000 0.430 195 E N 2.249 122.489 120.200 0.066 0.000 2.340 195 E HA 0.751 5.101 4.350 -0.000 0.000 0.273 195 E C -0.866 175.767 176.600 0.055 0.000 0.891 195 E CA -0.887 55.544 56.400 0.053 0.000 0.757 195 E CB 2.510 32.239 29.700 0.048 0.000 1.231 195 E HN 0.770 nan 8.360 nan 0.000 0.439 196 A N 3.426 126.272 122.820 0.044 0.000 2.269 196 A HA 0.619 4.939 4.320 -0.000 0.000 0.302 196 A C -0.251 177.355 177.584 0.038 0.000 1.266 196 A CA -0.321 51.741 52.037 0.043 0.000 0.894 196 A CB -0.392 18.628 19.000 0.033 0.000 1.147 196 A HN 0.548 nan 8.150 nan 0.000 0.537 197 I N -0.366 120.229 120.570 0.042 0.000 3.145 197 I HA 0.681 4.851 4.170 -0.000 0.000 0.313 197 I C -1.064 175.072 176.117 0.033 0.000 1.122 197 I CA -1.305 60.016 61.300 0.035 0.000 0.987 197 I CB 1.862 39.883 38.000 0.035 0.000 1.236 197 I HN 0.389 nan 8.210 nan 0.000 0.453 198 L N 3.065 124.304 121.223 0.026 0.000 2.289 198 L HA 0.698 5.038 4.340 -0.000 0.000 0.285 198 L C 0.545 177.429 176.870 0.023 0.000 1.049 198 L CA -0.573 54.282 54.840 0.024 0.000 0.804 198 L CB 1.519 43.590 42.059 0.020 0.000 1.195 198 L HN 0.868 nan 8.230 nan 0.000 0.428 199 A N 3.243 126.077 122.820 0.023 0.000 2.287 199 A HA 0.402 4.722 4.320 -0.000 0.000 0.273 199 A C 0.059 177.654 177.584 0.018 0.000 1.091 199 A CA -0.583 51.466 52.037 0.020 0.000 0.817 199 A CB 0.423 19.432 19.000 0.016 0.000 1.069 199 A HN 0.662 nan 8.150 nan 0.000 0.492 200 E N -0.126 120.085 120.200 0.019 0.000 2.392 200 E HA 0.282 4.632 4.350 -0.000 0.000 0.256 200 E C 1.416 178.027 176.600 0.019 0.000 1.145 200 E CA 0.524 56.936 56.400 0.020 0.000 0.929 200 E CB 0.747 30.462 29.700 0.024 0.000 0.998 200 E HN 0.661 nan 8.360 nan 0.000 0.442 201 A N 2.250 125.081 122.820 0.018 0.000 1.908 201 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 201 A C 1.579 179.174 177.584 0.017 0.000 1.181 201 A CA 2.079 54.126 52.037 0.017 0.000 0.627 201 A CB -0.375 18.635 19.000 0.016 0.000 0.818 201 A HN 0.526 nan 8.150 nan 0.000 0.445 202 D N -0.506 119.906 120.400 0.020 0.000 2.178 202 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 202 D C 1.976 178.286 176.300 0.015 0.000 0.974 202 D CA 1.379 55.391 54.000 0.020 0.000 0.841 202 D CB -0.164 40.652 40.800 0.028 0.000 0.953 202 D HN 0.665 nan 8.370 nan 0.000 0.478 203 E N -0.321 119.888 120.200 0.015 0.000 2.072 203 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 203 E C 2.119 178.719 176.600 -0.000 0.000 0.985 203 E CA 0.736 57.139 56.400 0.004 0.000 0.801 203 E CB -0.110 29.594 29.700 0.007 0.000 0.750 203 E HN 0.285 nan 8.360 nan 0.000 0.452 204 C N 1.277 120.582 119.300 0.008 0.000 2.401 204 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 204 C C 2.444 177.440 174.990 0.011 0.000 1.233 204 C CA 0.840 59.864 59.018 0.010 0.000 1.753 204 C CB -0.651 27.097 27.740 0.014 0.000 2.029 204 C HN 0.388 nan 8.230 nan 0.000 0.478 205 K N 0.440 120.848 120.400 0.013 0.000 2.026 205 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 205 K C 1.876 178.487 176.600 0.018 0.000 1.048 205 K CA 1.199 57.496 56.287 0.017 0.000 0.929 205 K CB -0.359 32.151 32.500 0.017 0.000 0.713 205 K HN 0.463 nan 8.250 nan 0.000 0.439 206 L N 0.774 122.002 121.223 0.007 0.000 2.127 206 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 206 L C 1.988 178.843 176.870 -0.026 0.000 1.089 206 L CA 1.087 55.925 54.840 -0.004 0.000 0.757 206 L CB -0.189 41.854 42.059 -0.026 0.000 0.899 206 L HN 0.192 nan 8.230 nan 0.000 0.434 207 L N -1.135 120.071 121.223 -0.028 0.000 2.592 207 L HA 0.049 4.389 4.340 -0.000 0.000 0.227 207 L C 0.422 177.294 176.870 0.003 0.000 1.127 207 L CA -0.033 54.783 54.840 -0.041 0.000 0.884 207 L CB -0.071 41.965 42.059 -0.038 0.000 1.065 207 L HN 0.272 nan 8.230 nan 0.000 0.457 208 Q N 1.279 121.092 119.800 0.022 0.000 2.453 208 Q HA -0.197 4.143 4.340 -0.000 0.000 0.330 208 Q C -0.466 175.553 176.000 0.030 0.000 1.417 208 Q CA 0.585 56.409 55.803 0.036 0.000 0.902 208 Q CB -1.728 27.044 28.738 0.058 0.000 1.154 208 Q HN 0.650 nan 8.270 nan 0.000 0.395 209 I N -4.075 116.509 120.570 0.023 0.000 2.892 209 I HA 0.598 4.768 4.170 -0.000 0.000 0.306 209 I C -0.059 176.071 176.117 0.022 0.000 1.078 209 I CA -1.504 59.810 61.300 0.024 0.000 1.032 209 I CB 1.781 39.795 38.000 0.024 0.000 1.229 209 I HN -0.250 nan 8.210 nan 0.000 0.435 210 D N 2.400 122.812 120.400 0.022 0.000 2.382 210 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 210 D C 1.097 177.408 176.300 0.019 0.000 1.146 210 D CA 0.185 54.196 54.000 0.019 0.000 0.897 210 D CB 1.729 42.540 40.800 0.018 0.000 1.197 210 D HN 0.744 nan 8.370 nan 0.000 0.432 211 A N 1.856 124.686 122.820 0.017 0.000 2.024 211 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 211 A C 1.900 179.495 177.584 0.017 0.000 1.164 211 A CA 1.843 53.889 52.037 0.016 0.000 0.643 211 A CB -0.551 18.458 19.000 0.015 0.000 0.806 211 A HN 0.594 nan 8.150 nan 0.000 0.451 212 G N -0.670 108.140 108.800 0.017 0.000 2.985 212 G HA2 0.225 4.185 3.960 -0.000 0.000 0.209 212 G HA3 0.225 4.185 3.960 -0.000 0.000 0.209 212 G C 0.403 175.315 174.900 0.020 0.000 1.165 212 G CA 0.453 45.564 45.100 0.017 0.000 0.776 212 G HN 0.618 nan 8.290 nan 0.000 0.541 213 E N 1.777 121.990 120.200 0.022 0.000 2.299 213 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 213 E C -2.369 174.249 176.600 0.030 0.000 1.043 213 E CA -1.778 54.638 56.400 0.026 0.000 0.895 213 E CB 0.737 30.454 29.700 0.028 0.000 1.011 213 E HN 0.010 nan 8.360 nan 0.000 0.432 214 P HA 0.078 nan 4.420 nan 0.000 0.271 214 P C -0.970 176.359 177.300 0.048 0.000 1.216 214 P CA -0.427 62.694 63.100 0.035 0.000 0.776 214 P CB 0.766 32.485 31.700 0.031 0.000 0.881 215 C N 3.178 122.511 119.300 0.055 0.000 2.493 215 C HA 0.486 4.946 4.460 -0.000 0.000 0.326 215 C C -0.110 174.939 174.990 0.097 0.000 1.200 215 C CA -0.396 58.669 59.018 0.078 0.000 1.739 215 C CB 0.911 28.690 27.740 0.064 0.000 2.300 215 C HN 0.476 nan 8.230 nan 0.000 0.500 216 L N 3.678 124.991 121.223 0.150 0.000 2.265 216 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 216 L C -0.415 176.601 176.870 0.244 0.000 1.058 216 L CA -0.037 54.907 54.840 0.172 0.000 0.809 216 L CB 0.694 42.844 42.059 0.152 0.000 1.179 216 L HN 0.621 nan 8.230 nan 0.000 0.429 217 L N 6.853 128.173 121.223 0.161 0.000 2.282 217 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 217 L C -0.865 176.096 176.870 0.151 0.000 1.033 217 L CA 0.064 54.986 54.840 0.136 0.000 0.807 217 L CB 1.017 43.123 42.059 0.079 0.000 1.209 217 L HN 0.511 nan 8.230 nan 0.000 0.423 218 I N 5.402 126.072 120.570 0.167 0.000 2.382 218 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 218 I C -0.261 175.907 176.117 0.084 0.000 1.002 218 I CA -0.588 60.797 61.300 0.141 0.000 1.135 218 I CB 1.434 39.547 38.000 0.187 0.000 1.288 218 I HN 0.616 nan 8.210 nan 0.000 0.448 219 R N 6.877 127.415 120.500 0.064 0.000 2.338 219 R HA 0.602 4.942 4.340 -0.000 0.000 0.317 219 R C -0.886 175.416 176.300 0.002 0.000 0.968 219 R CA -0.529 55.589 56.100 0.030 0.000 0.849 219 R CB 1.100 31.418 30.300 0.030 0.000 1.128 219 R HN 0.627 nan 8.270 nan 0.000 0.448 220 R N 3.246 123.722 120.500 -0.040 0.000 2.803 220 R HA 0.561 4.901 4.340 -0.000 0.000 0.276 220 R C -0.642 175.581 176.300 -0.128 0.000 0.978 220 R CA -1.051 54.977 56.100 -0.120 0.000 0.939 220 R CB 2.376 32.584 30.300 -0.154 0.000 1.179 220 R HN 0.543 nan 8.270 nan 0.000 0.472 221 R N 0.436 120.827 120.500 -0.182 0.000 2.651 221 R HA 0.439 4.779 4.340 -0.000 0.000 0.278 221 R C -1.192 174.884 176.300 -0.372 0.000 1.010 221 R CA -0.723 55.163 56.100 -0.356 0.000 0.896 221 R CB 2.847 32.844 30.300 -0.505 0.000 1.211 221 R HN 0.525 nan 8.270 nan 0.000 0.456 222 T N 1.330 115.626 114.554 -0.430 0.000 2.893 222 T HA 0.487 4.837 4.350 -0.000 0.000 0.293 222 T C -0.920 173.597 174.700 -0.304 0.000 1.027 222 T CA -0.701 61.315 62.100 -0.141 0.000 0.988 222 T CB 1.386 70.306 68.868 0.088 0.000 1.043 222 T HN 0.267 nan 8.240 nan 0.000 0.461 223 W N 0.922 122.236 121.300 0.023 0.000 2.639 223 W HA 0.593 5.253 4.660 -0.000 0.000 0.347 223 W C 0.205 176.726 176.519 0.003 0.000 1.067 223 W CA -0.821 56.529 57.345 0.007 0.000 1.218 223 W CB 1.941 31.405 29.460 0.007 0.000 1.393 223 W HN 0.473 nan 8.180 nan 0.000 0.557 224 S N 1.340 117.166 115.700 0.210 0.000 2.601 224 S HA 0.539 5.009 4.470 -0.000 0.000 0.312 224 S C 0.543 175.218 174.600 0.126 0.000 1.107 224 S CA 0.674 58.948 58.200 0.123 0.000 1.129 224 S CB 0.025 63.256 63.200 0.052 0.000 0.982 224 S HN 0.880 nan 8.310 nan 0.000 0.469 225 G N 5.337 114.201 108.800 0.106 0.000 2.596 225 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.304 225 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.304 225 G C 0.612 175.568 174.900 0.094 0.000 1.189 225 G CA 0.557 45.700 45.100 0.072 0.000 0.986 225 G HN 0.692 nan 8.290 nan 0.000 0.548 226 R N 0.665 121.217 120.500 0.085 0.000 2.317 226 R HA 0.191 4.531 4.340 -0.000 0.000 0.208 226 R C 1.073 177.518 176.300 0.243 0.000 0.914 226 R CA 0.512 56.669 56.100 0.095 0.000 1.060 226 R CB 0.289 30.613 30.300 0.041 0.000 1.015 226 R HN 0.448 nan 8.270 nan 0.000 0.498 227 Q N 2.079 122.015 119.800 0.227 0.000 2.337 227 Q HA 0.167 4.507 4.340 -0.000 0.000 0.255 227 Q C -2.504 173.599 176.000 0.173 0.000 0.997 227 Q CA -2.567 53.339 55.803 0.170 0.000 0.925 227 Q CB 1.119 29.906 28.738 0.081 0.000 1.212 227 Q HN -0.163 nan 8.270 nan 0.000 0.436 228 P HA -0.052 nan 4.420 nan 0.000 0.265 228 P C -0.262 176.877 177.300 -0.268 0.000 1.222 228 P CA 0.124 62.993 63.100 -0.386 0.000 0.767 228 P CB 0.990 32.517 31.700 -0.287 0.000 0.801 229 V N 2.268 122.006 119.914 -0.293 0.000 2.492 229 V HA 0.072 4.191 4.120 -0.000 0.000 0.241 229 V C 1.089 177.076 176.094 -0.178 0.000 1.041 229 V CA 1.584 63.782 62.300 -0.169 0.000 1.057 229 V CB 0.093 31.847 31.823 -0.114 0.000 0.711 229 V HN 0.570 nan 8.190 nan 0.000 0.468 230 T N -0.807 113.615 114.554 -0.219 0.000 3.012 230 T HA 0.687 5.037 4.350 -0.000 0.000 0.330 230 T C -1.739 172.857 174.700 -0.173 0.000 1.321 230 T CA 0.165 62.176 62.100 -0.150 0.000 1.067 230 T CB 1.570 70.385 68.868 -0.088 0.000 1.235 230 T HN 0.405 nan 8.240 nan 0.000 0.479 231 A N 2.249 125.018 122.820 -0.085 0.000 2.386 231 A HA 1.006 5.326 4.320 -0.000 0.000 0.311 231 A C -0.502 177.114 177.584 0.052 0.000 1.068 231 A CA -0.319 51.676 52.037 -0.070 0.000 0.743 231 A CB 1.471 20.415 19.000 -0.095 0.000 1.258 231 A HN 1.512 nan 8.150 nan 0.000 0.429 232 A N 1.919 124.758 122.820 0.032 0.000 2.515 232 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 232 A C -0.634 176.981 177.584 0.053 0.000 1.059 232 A CA -0.706 51.373 52.037 0.069 0.000 0.698 232 A CB 1.294 20.314 19.000 0.035 0.000 1.289 232 A HN 0.794 nan 8.150 nan 0.000 0.404 233 R N 0.966 121.510 120.500 0.073 0.000 2.343 233 R HA 0.547 4.887 4.340 -0.000 0.000 0.320 233 R C -1.509 174.790 176.300 -0.000 0.000 0.956 233 R CA -0.718 55.406 56.100 0.041 0.000 0.836 233 R CB 1.352 31.687 30.300 0.058 0.000 1.151 233 R HN 0.420 nan 8.270 nan 0.000 0.450 234 L N 5.382 126.591 121.223 -0.024 0.000 2.265 234 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 234 L C -0.293 176.432 176.870 -0.241 0.000 1.033 234 L CA -0.388 54.366 54.840 -0.144 0.000 0.814 234 L CB 1.067 43.095 42.059 -0.053 0.000 1.203 234 L HN 0.552 nan 8.230 nan 0.000 0.423 235 I N 3.743 124.106 120.570 -0.345 0.000 2.389 235 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 235 I C -0.351 175.570 176.117 -0.326 0.000 0.999 235 I CA -0.471 60.702 61.300 -0.211 0.000 1.129 235 I CB 1.041 38.993 38.000 -0.080 0.000 1.288 235 I HN 0.488 nan 8.210 nan 0.000 0.444 236 H N 5.576 124.648 119.070 0.003 0.000 2.529 236 H HA 0.337 4.893 4.556 -0.000 0.000 0.348 236 H C -2.585 172.764 175.328 0.035 0.000 1.079 236 H CA -2.254 53.794 56.048 -0.001 0.000 1.198 236 H CB 1.977 31.755 29.762 0.027 0.000 1.521 236 H HN 0.201 nan 8.280 nan 0.000 0.514 237 P HA -0.064 nan 4.420 nan 0.000 0.261 237 P C 1.246 178.618 177.300 0.120 0.000 1.183 237 P CA 0.391 63.549 63.100 0.096 0.000 0.761 237 P CB 0.546 32.287 31.700 0.069 0.000 0.785 238 G N 2.797 111.652 108.800 0.091 0.000 2.462 238 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 238 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 238 G C 1.302 176.238 174.900 0.059 0.000 1.121 238 G CA 0.891 46.036 45.100 0.075 0.000 0.758 238 G HN 0.559 nan 8.290 nan 0.000 0.559 239 S N -0.690 115.044 115.700 0.057 0.000 2.603 239 S HA 0.194 4.664 4.470 -0.000 0.000 0.220 239 S C 1.805 176.439 174.600 0.056 0.000 0.967 239 S CA 0.029 58.256 58.200 0.045 0.000 0.920 239 S CB 0.153 63.377 63.200 0.039 0.000 0.773 239 S HN 0.441 nan 8.310 nan 0.000 0.529 240 R N -0.433 120.118 120.500 0.085 0.000 2.476 240 R HA 0.350 4.690 4.340 -0.000 0.000 0.276 240 R C -0.447 175.951 176.300 0.165 0.000 0.941 240 R CA -0.007 56.157 56.100 0.106 0.000 1.088 240 R CB 0.441 30.802 30.300 0.102 0.000 1.216 240 R HN 0.525 nan 8.270 nan 0.000 0.533 241 H N 0.662 119.743 119.070 0.017 0.000 3.079 241 H HA 0.384 4.940 4.556 -0.000 0.000 0.356 241 H C -1.395 173.893 175.328 -0.068 0.000 1.221 241 H CA -0.968 55.063 56.048 -0.028 0.000 1.185 241 H CB 1.193 30.926 29.762 -0.048 0.000 1.882 241 H HN 0.009 nan 8.280 nan 0.000 0.543 242 R N 3.853 123.952 120.500 -0.669 0.000 2.774 242 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 242 R C -1.440 174.452 176.300 -0.680 0.000 1.000 242 R CA -1.137 54.658 56.100 -0.509 0.000 0.906 242 R CB 1.769 31.925 30.300 -0.240 0.000 1.227 242 R HN 0.347 nan 8.270 nan 0.000 0.468 243 L N 1.356 122.353 121.223 -0.377 0.000 2.289 243 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 243 L C -0.272 176.507 176.870 -0.152 0.000 1.049 243 L CA -0.554 54.143 54.840 -0.239 0.000 0.804 243 L CB 1.339 43.327 42.059 -0.119 0.000 1.195 243 L HN 0.657 nan 8.230 nan 0.000 0.428 244 E N 1.546 121.678 120.200 -0.114 0.000 2.314 244 E HA 0.792 5.142 4.350 -0.000 0.000 0.272 244 E C -0.579 175.997 176.600 -0.040 0.000 0.884 244 E CA -0.767 55.586 56.400 -0.079 0.000 0.753 244 E CB 2.854 32.505 29.700 -0.082 0.000 1.213 244 E HN 0.763 nan 8.360 nan 0.000 0.432 245 G N 1.246 110.026 108.800 -0.034 0.000 2.579 245 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 245 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 245 G C -1.764 173.114 174.900 -0.036 0.000 1.484 245 G CA -0.800 44.303 45.100 0.004 0.000 0.813 245 G HN 0.379 nan 8.290 nan 0.000 0.515 246 R N -0.440 120.061 120.500 0.001 0.000 2.673 246 R HA 0.817 5.157 4.340 -0.000 0.000 0.281 246 R C -1.602 174.735 176.300 0.062 0.000 0.991 246 R CA -0.874 55.186 56.100 -0.067 0.000 0.896 246 R CB 1.632 31.904 30.300 -0.047 0.000 1.201 246 R HN 1.013 nan 8.270 nan 0.000 0.457 247 F N -0.741 119.195 119.950 -0.024 0.000 2.678 247 F HA 0.434 4.961 4.527 -0.000 0.000 0.308 247 F C -0.946 174.843 175.800 -0.019 0.000 1.118 247 F CA -1.008 56.979 58.000 -0.022 0.000 0.959 247 F CB 1.068 40.052 39.000 -0.026 0.000 1.305 247 F HN 0.493 nan 8.300 nan 0.000 0.443 248 T N 0.539 115.277 114.554 0.306 0.000 2.899 248 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 248 T C -0.307 174.561 174.700 0.279 0.000 1.033 248 T CA -0.893 61.319 62.100 0.187 0.000 1.084 248 T CB 1.088 70.021 68.868 0.108 0.000 0.979 248 T HN 0.682 nan 8.240 nan 0.000 0.532 249 K N 0.000 120.493 120.400 0.155 0.000 2.780 249 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 249 K CA 0.000 56.369 56.287 0.137 0.000 0.838 249 K CB 0.000 32.549 32.500 0.082 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543