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 2jaa_1_A DATA FIRST_RESID 129 DATA SEQUENCE ISHRELWAKI ANSINDINEQ YLKVYEHAVS SYTQXYQDFS AVLSSLAGWX DATA SEQUENCE XXXXXXXXXX XXXVNSLKKA LEELKEKYKD KPLYPANNTV SQEQANKWLT DATA SEQUENCE ELGGTIGKVS QKNGGYVVSI NXTPIDNXLK SLXXXXXXXX XXXXNAKYQA DATA SEQUENCE WNAGFSAEDE TXKNNLQTLV QKYSNANSIF DNLVKVLSST IS 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 129 I HA 0.000 nan 4.170 nan 0.000 0.288 129 I C 0.000 176.122 176.117 0.008 0.000 1.063 129 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 129 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 130 S N -1.524 114.186 115.700 0.017 0.000 2.453 130 S HA 0.119 4.606 4.470 0.027 0.000 0.185 130 S C 0.799 175.499 174.600 0.166 0.000 0.794 130 S CA 0.696 58.939 58.200 0.072 0.000 1.376 130 S CB -0.051 63.187 63.200 0.063 0.000 0.954 130 S HN 0.874 nan 8.310 nan 0.000 0.339 131 H N 0.584 119.683 119.070 0.047 0.000 4.456 131 H HA -0.110 4.462 4.556 0.027 0.000 0.114 131 H C 1.192 176.609 175.328 0.149 0.000 0.650 131 H CA 1.820 57.915 56.048 0.078 0.000 1.225 131 H CB -0.957 28.851 29.762 0.076 0.000 0.616 131 H HN 0.593 nan 8.280 nan 0.000 0.613 132 R N 0.141 120.793 120.500 0.253 0.000 2.164 132 R HA 0.011 4.367 4.340 0.027 0.000 0.198 132 R C 1.743 178.156 176.300 0.189 0.000 1.028 132 R CA 0.558 56.796 56.100 0.230 0.000 1.083 132 R CB 0.322 30.708 30.300 0.143 0.000 1.026 132 R HN -0.044 nan 8.270 nan 0.000 0.514 133 E N 1.235 121.509 120.200 0.123 0.000 2.265 133 E HA -0.126 4.241 4.350 0.027 0.000 0.196 133 E C 1.720 178.365 176.600 0.075 0.000 0.996 133 E CA 0.756 57.208 56.400 0.086 0.000 0.832 133 E CB -0.067 29.664 29.700 0.052 0.000 0.756 133 E HN 0.308 nan 8.360 nan 0.000 0.491 134 L N -1.629 119.638 121.223 0.072 0.000 2.007 134 L HA -0.141 4.215 4.340 0.027 0.000 0.205 134 L C 2.136 179.008 176.870 0.003 0.000 1.073 134 L CA 1.233 56.067 54.840 -0.010 0.000 0.744 134 L CB -0.482 41.526 42.059 -0.084 0.000 0.898 134 L HN 0.270 nan 8.230 nan 0.000 0.435 135 W N -0.168 121.156 121.300 0.040 0.000 2.321 135 W HA -0.271 4.406 4.660 0.027 0.000 0.306 135 W C 2.653 179.189 176.519 0.028 0.000 1.217 135 W CA 1.491 58.857 57.345 0.035 0.000 1.257 135 W CB -0.273 29.211 29.460 0.041 0.000 1.145 135 W HN 0.186 nan 8.180 nan 0.000 0.509 136 A N -0.197 122.785 122.820 0.270 0.000 1.972 136 A HA -0.220 4.116 4.320 0.027 0.000 0.219 136 A C 1.887 179.540 177.584 0.115 0.000 1.169 136 A CA 1.802 53.940 52.037 0.168 0.000 0.635 136 A CB -0.633 18.440 19.000 0.121 0.000 0.810 136 A HN 0.296 nan 8.150 nan 0.000 0.446 137 K N -0.513 119.935 120.400 0.079 0.000 2.002 137 K HA -0.122 4.215 4.320 0.027 0.000 0.209 137 K C 1.984 178.601 176.600 0.029 0.000 1.048 137 K CA 1.667 57.974 56.287 0.034 0.000 0.930 137 K CB -0.379 32.118 32.500 -0.005 0.000 0.714 137 K HN 0.696 nan 8.250 nan 0.000 0.438 138 I N -0.870 119.703 120.570 0.005 0.000 2.394 138 I HA -0.170 4.016 4.170 0.027 0.000 0.251 138 I C 2.086 178.249 176.117 0.076 0.000 1.136 138 I CA 1.482 62.777 61.300 -0.008 0.000 1.425 138 I CB -0.112 37.812 38.000 -0.127 0.000 1.079 138 I HN 0.001 nan 8.210 nan 0.000 0.425 139 A N 1.370 124.273 122.820 0.139 0.000 1.902 139 A HA -0.284 4.052 4.320 0.027 0.000 0.217 139 A C 2.166 179.824 177.584 0.122 0.000 1.181 139 A CA 2.271 54.401 52.037 0.156 0.000 0.623 139 A CB -1.264 17.840 19.000 0.173 0.000 0.818 139 A HN 0.678 nan 8.150 nan 0.000 0.443 140 N N 0.033 118.793 118.700 0.100 0.000 2.142 140 N HA -0.152 4.605 4.740 0.027 0.000 0.186 140 N C 1.826 177.392 175.510 0.093 0.000 1.023 140 N CA 2.006 55.108 53.050 0.087 0.000 0.852 140 N CB -0.123 38.406 38.487 0.068 0.000 0.998 140 N HN 0.443 nan 8.380 nan 0.000 0.424 141 S N 0.357 116.109 115.700 0.086 0.000 2.356 141 S HA -0.101 4.386 4.470 0.027 0.000 0.223 141 S C 2.063 176.756 174.600 0.155 0.000 1.032 141 S CA 0.991 59.248 58.200 0.094 0.000 1.005 141 S CB -0.618 62.618 63.200 0.061 0.000 0.867 141 S HN 0.328 nan 8.310 nan 0.000 0.449 142 I N 2.900 123.574 120.570 0.173 0.000 2.118 142 I HA -0.297 3.890 4.170 0.027 0.000 0.241 142 I C 2.712 179.006 176.117 0.296 0.000 1.070 142 I CA 1.912 63.386 61.300 0.290 0.000 1.327 142 I CB -0.624 37.506 38.000 0.216 0.000 1.034 142 I HN 0.396 nan 8.210 nan 0.000 0.405 143 N N 0.647 119.463 118.700 0.193 0.000 2.166 143 N HA -0.225 4.532 4.740 0.027 0.000 0.186 143 N C 1.445 177.029 175.510 0.123 0.000 1.019 143 N CA 1.789 54.926 53.050 0.146 0.000 0.856 143 N CB -0.009 38.546 38.487 0.113 0.000 0.993 143 N HN 0.215 nan 8.380 nan 0.000 0.426 144 D N -0.083 120.393 120.400 0.126 0.000 2.137 144 D HA -0.015 4.642 4.640 0.027 0.000 0.202 144 D C 1.861 178.240 176.300 0.131 0.000 0.970 144 D CA 0.582 54.650 54.000 0.114 0.000 0.837 144 D CB -0.224 40.635 40.800 0.098 0.000 0.981 144 D HN 0.333 nan 8.370 nan 0.000 0.475 145 I N 1.502 122.167 120.570 0.158 0.000 2.335 145 I HA -0.243 3.943 4.170 0.027 0.000 0.251 145 I C 2.123 178.291 176.117 0.086 0.000 1.129 145 I CA 0.899 62.303 61.300 0.173 0.000 1.402 145 I CB -0.089 38.088 38.000 0.294 0.000 1.069 145 I HN 0.053 nan 8.210 nan 0.000 0.424 146 N N 0.337 119.032 118.700 -0.008 0.000 2.148 146 N HA -0.184 4.573 4.740 0.027 0.000 0.186 146 N C 1.801 177.322 175.510 0.019 0.000 1.031 146 N CA 1.170 54.145 53.050 -0.125 0.000 0.848 146 N CB 0.010 38.424 38.487 -0.122 0.000 1.005 146 N HN 0.197 nan 8.380 nan 0.000 0.427 147 E N 0.710 120.951 120.200 0.068 0.000 2.077 147 E HA -0.195 4.172 4.350 0.027 0.000 0.193 147 E C 1.835 178.523 176.600 0.146 0.000 0.989 147 E CA 1.128 57.582 56.400 0.090 0.000 0.800 147 E CB -0.147 29.606 29.700 0.087 0.000 0.746 147 E HN 0.488 nan 8.360 nan 0.000 0.452 148 Q N -0.960 118.957 119.800 0.195 0.000 2.165 148 Q HA -0.080 4.277 4.340 0.027 0.000 0.197 148 Q C 1.641 177.906 176.000 0.442 0.000 0.952 148 Q CA 1.040 57.018 55.803 0.293 0.000 0.848 148 Q CB -0.292 28.597 28.738 0.252 0.000 0.931 148 Q HN 0.225 nan 8.270 nan 0.000 0.470 149 Y N -0.492 119.947 120.300 0.232 0.000 2.269 149 Y HA 0.147 4.714 4.550 0.028 0.000 0.279 149 Y C 1.833 177.916 175.900 0.305 0.000 1.118 149 Y CA 0.608 58.913 58.100 0.342 0.000 1.145 149 Y CB -0.515 38.086 38.460 0.235 0.000 1.081 149 Y HN 0.029 nan 8.280 nan 0.000 0.501 150 L N 0.848 122.133 121.223 0.103 0.000 1.963 150 L HA -0.332 4.025 4.340 0.027 0.000 0.220 150 L C 2.241 179.164 176.870 0.089 0.000 1.076 150 L CA 2.276 57.096 54.840 -0.032 0.000 0.772 150 L CB -0.924 40.986 42.059 -0.248 0.000 0.892 150 L HN 0.327 nan 8.230 nan 0.000 0.435 151 K N -0.865 119.566 120.400 0.052 0.000 2.211 151 K HA -0.146 4.190 4.320 0.027 0.000 0.204 151 K C 1.948 178.561 176.600 0.021 0.000 1.047 151 K CA 0.809 57.123 56.287 0.045 0.000 0.935 151 K CB -0.069 32.448 32.500 0.028 0.000 0.728 151 K HN 0.189 nan 8.250 nan 0.000 0.452 152 V N 0.367 120.273 119.914 -0.012 0.000 2.244 152 V HA -0.252 3.885 4.120 0.027 0.000 0.244 152 V C 1.818 177.724 176.094 -0.312 0.000 1.042 152 V CA 1.606 63.778 62.300 -0.213 0.000 1.006 152 V CB -0.455 31.047 31.823 -0.536 0.000 0.641 152 V HN 0.207 nan 8.190 nan 0.000 0.446 153 Y N 0.687 120.799 120.300 -0.312 0.000 2.114 153 Y HA -0.308 4.258 4.550 0.027 0.000 0.282 153 Y C 2.683 178.354 175.900 -0.382 0.000 1.165 153 Y CA 2.306 60.253 58.100 -0.256 0.000 1.148 153 Y CB -0.361 38.135 38.460 0.061 0.000 0.972 153 Y HN 0.354 nan 8.280 nan 0.000 0.504 154 E N -0.955 119.134 120.200 -0.185 0.000 2.097 154 E HA -0.353 4.013 4.350 0.027 0.000 0.196 154 E C 2.083 178.568 176.600 -0.190 0.000 1.000 154 E CA 1.663 57.823 56.400 -0.399 0.000 0.804 154 E CB -0.296 29.337 29.700 -0.111 0.000 0.740 154 E HN 0.544 nan 8.360 nan 0.000 0.454 155 H N 0.183 119.135 119.070 -0.196 0.000 2.321 155 H HA -0.031 4.542 4.556 0.028 0.000 0.300 155 H C 1.846 177.078 175.328 -0.160 0.000 1.087 155 H CA 2.103 58.063 56.048 -0.147 0.000 1.319 155 H CB -0.582 29.116 29.762 -0.106 0.000 1.379 155 H HN 0.267 nan 8.280 nan 0.000 0.501 156 A N 0.005 122.682 122.820 -0.239 0.000 1.873 156 A HA -0.179 4.157 4.320 0.027 0.000 0.218 156 A C 2.841 180.301 177.584 -0.206 0.000 1.193 156 A CA 2.254 54.123 52.037 -0.279 0.000 0.629 156 A CB -1.159 17.652 19.000 -0.315 0.000 0.826 156 A HN 0.312 nan 8.150 nan 0.000 0.447 157 V N 0.540 120.323 119.914 -0.218 0.000 2.255 157 V HA -0.277 3.860 4.120 0.027 0.000 0.247 157 V C 3.036 179.053 176.094 -0.127 0.000 1.051 157 V CA 2.597 64.788 62.300 -0.182 0.000 1.018 157 V CB -1.120 30.511 31.823 -0.320 0.000 0.641 157 V HN 0.851 nan 8.190 nan 0.000 0.445 158 S N 0.336 115.946 115.700 -0.149 0.000 2.359 158 S HA -0.260 4.227 4.470 0.027 0.000 0.223 158 S C 2.076 176.610 174.600 -0.110 0.000 1.039 158 S CA 2.330 60.474 58.200 -0.093 0.000 1.042 158 S CB -0.677 62.502 63.200 -0.035 0.000 0.915 158 S HN 0.600 nan 8.310 nan 0.000 0.439 159 S N 0.808 116.404 115.700 -0.174 0.000 2.363 159 S HA -0.116 4.370 4.470 0.027 0.000 0.218 159 S C 1.610 176.082 174.600 -0.213 0.000 1.035 159 S CA 1.500 59.566 58.200 -0.223 0.000 1.043 159 S CB -1.156 61.845 63.200 -0.333 0.000 0.986 159 S HN 0.656 nan 8.310 nan 0.000 0.423 160 Y N 2.214 122.363 120.300 -0.252 0.000 2.081 160 Y HA -0.244 4.322 4.550 0.027 0.000 0.280 160 Y C 2.905 178.702 175.900 -0.173 0.000 1.163 160 Y CA 1.970 59.945 58.100 -0.209 0.000 1.135 160 Y CB -1.050 37.308 38.460 -0.170 0.000 0.970 160 Y HN 0.189 nan 8.280 nan 0.000 0.498 161 T N 0.551 115.113 114.554 0.012 0.000 2.778 161 T HA -0.250 4.116 4.350 0.027 0.000 0.269 161 T C 0.972 175.623 174.700 -0.082 0.000 1.050 161 T CA 1.185 63.281 62.100 -0.007 0.000 1.137 161 T CB -0.272 68.595 68.868 -0.002 0.000 0.860 161 T HN 0.401 nan 8.240 nan 0.000 0.468 165 Q N 1.364 121.162 119.800 -0.004 0.000 2.515 165 Q HA -0.076 4.281 4.340 0.027 0.000 0.215 165 Q C 0.775 176.765 176.000 -0.017 0.000 0.983 165 Q CA 1.972 57.763 55.803 -0.020 0.000 0.905 165 Q CB -0.147 28.597 28.738 0.011 0.000 0.961 165 Q HN 0.604 nan 8.270 nan 0.000 0.503 166 D N -2.091 118.333 120.400 0.040 0.000 2.490 166 D HA 0.003 4.660 4.640 0.027 0.000 0.244 166 D C 1.136 177.473 176.300 0.061 0.000 0.979 166 D CA 0.079 54.145 54.000 0.110 0.000 0.924 166 D CB -0.061 40.938 40.800 0.331 0.000 1.075 166 D HN 0.187 nan 8.370 nan 0.000 0.488 167 F N 1.249 121.156 119.950 -0.072 0.000 2.161 167 F HA -0.148 4.393 4.527 0.024 0.000 0.300 167 F C 2.138 177.807 175.800 -0.220 0.000 1.089 167 F CA 1.136 59.071 58.000 -0.109 0.000 1.282 167 F CB -0.277 38.651 39.000 -0.120 0.000 1.010 167 F HN -0.177 nan 8.300 nan 0.000 0.485 168 S N 0.010 115.600 115.700 -0.183 0.000 2.440 168 S HA -0.189 4.297 4.470 0.027 0.000 0.240 168 S C 2.161 176.625 174.600 -0.227 0.000 1.014 168 S CA 0.888 58.926 58.200 -0.271 0.000 0.980 168 S CB -0.655 62.365 63.200 -0.300 0.000 0.775 168 S HN 0.583 nan 8.310 nan 0.000 0.499 169 A N 0.673 123.371 122.820 -0.203 0.000 1.878 169 A HA 0.041 4.378 4.320 0.027 0.000 0.213 169 A C 2.174 179.596 177.584 -0.271 0.000 1.192 169 A CA 1.110 53.035 52.037 -0.187 0.000 0.619 169 A CB -0.636 18.295 19.000 -0.115 0.000 0.837 169 A HN 0.378 nan 8.150 nan 0.000 0.446 170 V N 0.438 120.154 119.914 -0.330 0.000 2.688 170 V HA -0.233 3.904 4.120 0.027 0.000 0.256 170 V C 2.421 178.271 176.094 -0.406 0.000 1.084 170 V CA 1.795 63.880 62.300 -0.360 0.000 1.103 170 V CB -1.196 30.407 31.823 -0.367 0.000 0.688 170 V HN 0.641 nan 8.190 nan 0.000 0.480 171 L N -0.829 120.138 121.223 -0.426 0.000 2.209 171 L HA 0.041 4.397 4.340 0.027 0.000 0.207 171 L C 2.364 179.121 176.870 -0.188 0.000 1.094 171 L CA 1.659 56.361 54.840 -0.230 0.000 0.790 171 L CB -0.130 41.836 42.059 -0.156 0.000 0.932 171 L HN 0.231 nan 8.230 nan 0.000 0.447 172 S N -0.933 114.628 115.700 -0.232 0.000 2.414 172 S HA -0.060 4.427 4.470 0.027 0.000 0.227 172 S C 1.971 176.377 174.600 -0.323 0.000 1.022 172 S CA 1.231 59.305 58.200 -0.209 0.000 0.958 172 S CB -0.059 63.041 63.200 -0.166 0.000 0.797 172 S HN 0.616 nan 8.310 nan 0.000 0.493 173 S N 1.818 117.221 115.700 -0.494 0.000 2.377 173 S HA 0.077 4.564 4.470 0.027 0.000 0.223 173 S C 1.761 175.549 174.600 -1.355 0.000 1.030 173 S CA 0.938 58.627 58.200 -0.852 0.000 0.970 173 S CB -0.442 62.207 63.200 -0.920 0.000 0.830 173 S HN 0.691 nan 8.310 nan 0.000 0.473 174 L N 0.954 121.518 121.223 -1.098 0.000 2.642 174 L HA 0.062 4.418 4.340 0.027 0.000 0.236 174 L C 1.941 178.727 176.870 -0.139 0.000 1.169 174 L CA 0.841 55.394 54.840 -0.477 0.000 0.851 174 L CB -0.414 41.680 42.059 0.059 0.000 0.968 174 L HN 0.255 nan 8.230 nan 0.000 0.453 175 A N 0.742 123.421 122.820 -0.235 0.000 1.872 175 A HA 0.043 4.380 4.320 0.027 0.000 0.214 175 A C 2.153 179.708 177.584 -0.049 0.000 1.187 175 A CA 1.120 53.110 52.037 -0.078 0.000 0.614 175 A CB -1.174 17.772 19.000 -0.089 0.000 0.826 175 A HN 0.500 nan 8.150 nan 0.000 0.442 176 G N -2.077 106.640 108.800 -0.137 0.000 3.124 176 G HA2 0.231 4.208 3.960 0.027 0.000 0.212 176 G HA3 0.231 4.208 3.960 0.027 0.000 0.212 176 G C 0.213 175.176 174.900 0.105 0.000 1.181 176 G CA -0.402 44.673 45.100 -0.041 0.000 0.803 176 G HN 0.334 nan 8.290 nan 0.000 0.529 193 N N 0.912 119.469 118.700 -0.238 0.000 2.511 193 N HA 0.191 4.948 4.740 0.027 0.000 0.190 193 N C 1.687 177.033 175.510 -0.274 0.000 1.037 193 N CA 1.680 54.606 53.050 -0.207 0.000 0.895 193 N CB 0.700 39.081 38.487 -0.177 0.000 1.149 193 N HN 0.413 nan 8.380 nan 0.000 0.437 194 S N 0.934 116.361 115.700 -0.455 0.000 2.419 194 S HA 0.028 4.514 4.470 0.027 0.000 0.233 194 S C 1.804 175.989 174.600 -0.692 0.000 1.016 194 S CA 0.517 58.346 58.200 -0.619 0.000 0.974 194 S CB -0.033 62.582 63.200 -0.975 0.000 0.786 194 S HN 0.281 nan 8.310 nan 0.000 0.492 195 L N 1.130 121.978 121.223 -0.625 0.000 2.130 195 L HA 0.097 4.454 4.340 0.027 0.000 0.200 195 L C 2.148 179.017 176.870 -0.001 0.000 1.075 195 L CA 1.448 56.207 54.840 -0.135 0.000 0.768 195 L CB -0.405 41.673 42.059 0.032 0.000 0.933 195 L HN 0.146 nan 8.230 nan 0.000 0.451 196 K N 0.231 120.600 120.400 -0.052 0.000 2.360 196 K HA -0.254 4.083 4.320 0.027 0.000 0.201 196 K C 1.934 178.535 176.600 0.001 0.000 1.046 196 K CA 1.452 57.739 56.287 0.000 0.000 0.940 196 K CB 0.020 32.506 32.500 -0.022 0.000 0.748 196 K HN 0.104 nan 8.250 nan 0.000 0.465 197 K N 0.646 121.026 120.400 -0.033 0.000 1.995 197 K HA 0.146 4.483 4.320 0.027 0.000 0.207 197 K C 1.902 178.517 176.600 0.024 0.000 1.041 197 K CA 1.527 57.803 56.287 -0.018 0.000 0.942 197 K CB -0.896 31.573 32.500 -0.052 0.000 0.731 197 K HN 0.129 nan 8.250 nan 0.000 0.439 198 A N 1.208 124.063 122.820 0.058 0.000 2.084 198 A HA -0.126 4.210 4.320 0.027 0.000 0.221 198 A C 2.184 179.818 177.584 0.084 0.000 1.161 198 A CA 1.508 53.599 52.037 0.090 0.000 0.653 198 A CB -0.723 18.382 19.000 0.175 0.000 0.802 198 A HN 0.353 nan 8.150 nan 0.000 0.457 199 L N -1.486 119.796 121.223 0.099 0.000 2.072 199 L HA -0.118 4.239 4.340 0.027 0.000 0.205 199 L C 2.462 179.394 176.870 0.103 0.000 1.079 199 L CA 1.733 56.653 54.840 0.132 0.000 0.752 199 L CB -0.537 41.616 42.059 0.155 0.000 0.906 199 L HN 0.493 nan 8.230 nan 0.000 0.436 200 E N -0.546 119.694 120.200 0.067 0.000 2.371 200 E HA -0.168 4.198 4.350 0.027 0.000 0.194 200 E C 1.779 178.393 176.600 0.024 0.000 1.012 200 E CA 0.240 56.667 56.400 0.046 0.000 0.860 200 E CB 0.420 30.138 29.700 0.031 0.000 0.811 200 E HN 0.255 nan 8.360 nan 0.000 0.502 201 E N 0.170 120.381 120.200 0.018 0.000 2.060 201 E HA -0.084 4.283 4.350 0.027 0.000 0.189 201 E C 1.715 178.290 176.600 -0.041 0.000 0.974 201 E CA 0.350 56.744 56.400 -0.010 0.000 0.808 201 E CB -0.005 29.692 29.700 -0.006 0.000 0.768 201 E HN 0.124 nan 8.360 nan 0.000 0.453 202 L N 0.951 122.162 121.223 -0.019 0.000 2.093 202 L HA -0.056 4.300 4.340 0.027 0.000 0.208 202 L C 1.994 178.840 176.870 -0.039 0.000 1.085 202 L CA 1.626 56.429 54.840 -0.062 0.000 0.755 202 L CB -0.187 41.907 42.059 0.060 0.000 0.904 202 L HN -0.040 nan 8.230 nan 0.000 0.435 203 K N -0.642 119.782 120.400 0.040 0.000 2.442 203 K HA -0.181 4.155 4.320 0.027 0.000 0.198 203 K C 1.430 178.042 176.600 0.019 0.000 1.044 203 K CA 1.049 57.371 56.287 0.059 0.000 0.948 203 K CB 0.232 32.776 32.500 0.075 0.000 0.762 203 K HN 0.352 nan 8.250 nan 0.000 0.472 204 E N 0.254 120.437 120.200 -0.027 0.000 2.162 204 E HA 0.020 4.386 4.350 0.027 0.000 0.193 204 E C 1.643 178.192 176.600 -0.086 0.000 0.953 204 E CA 0.458 56.834 56.400 -0.038 0.000 0.849 204 E CB 0.023 29.701 29.700 -0.037 0.000 0.810 204 E HN 0.079 nan 8.360 nan 0.000 0.470 205 K N 0.175 120.458 120.400 -0.194 0.000 1.971 205 K HA -0.155 4.182 4.320 0.027 0.000 0.221 205 K C 1.692 178.136 176.600 -0.260 0.000 1.050 205 K CA 1.508 57.591 56.287 -0.340 0.000 0.967 205 K CB -0.427 31.650 32.500 -0.704 0.000 0.733 205 K HN 0.197 nan 8.250 nan 0.000 0.445 206 Y N 1.313 121.620 120.300 0.013 0.000 2.578 206 Y HA -0.025 4.540 4.550 0.026 0.000 0.297 206 Y C 1.920 177.825 175.900 0.009 0.000 1.176 206 Y CA 0.486 58.588 58.100 0.004 0.000 1.315 206 Y CB -0.531 37.924 38.460 -0.007 0.000 1.031 206 Y HN 0.243 nan 8.280 nan 0.000 0.524 207 K N -0.091 120.362 120.400 0.089 0.000 2.283 207 K HA -0.113 4.223 4.320 0.027 0.000 0.202 207 K C 0.330 176.964 176.600 0.057 0.000 1.048 207 K CA 1.874 58.202 56.287 0.068 0.000 0.948 207 K CB 0.055 32.577 32.500 0.037 0.000 0.742 207 K HN 0.054 nan 8.250 nan 0.000 0.458 208 D N 0.709 121.140 120.400 0.052 0.000 2.538 208 D HA 0.112 4.768 4.640 0.027 0.000 0.231 208 D C -0.793 175.543 176.300 0.060 0.000 1.229 208 D CA 0.019 54.044 54.000 0.043 0.000 0.828 208 D CB 0.662 41.476 40.800 0.023 0.000 1.035 208 D HN 0.152 nan 8.370 nan 0.000 0.495 209 K N 2.152 122.607 120.400 0.092 0.000 2.404 209 K HA 0.366 4.703 4.320 0.027 0.000 0.257 209 K C -2.704 173.922 176.600 0.043 0.000 1.026 209 K CA -1.493 54.852 56.287 0.096 0.000 0.951 209 K CB 2.304 34.913 32.500 0.182 0.000 1.203 209 K HN -0.049 nan 8.250 nan 0.000 0.446 210 P HA 0.295 nan 4.420 nan 0.000 0.287 210 P C 0.636 177.853 177.300 -0.138 0.000 1.270 210 P CA -0.698 62.395 63.100 -0.012 0.000 0.844 210 P CB 1.080 32.792 31.700 0.020 0.000 1.068 211 L N 0.201 121.334 121.223 -0.150 0.000 2.217 211 L HA 0.058 4.415 4.340 0.027 0.000 0.211 211 L C 0.445 177.252 176.870 -0.105 0.000 1.107 211 L CA 1.210 55.877 54.840 -0.288 0.000 0.783 211 L CB -0.336 41.611 42.059 -0.186 0.000 0.919 211 L HN 0.423 nan 8.230 nan 0.000 0.442 212 Y N -0.679 119.550 120.300 -0.117 0.000 2.333 212 Y HA 0.301 4.868 4.550 0.027 0.000 0.319 212 Y C -2.796 173.097 175.900 -0.011 0.000 1.200 212 Y CA -1.849 56.206 58.100 -0.074 0.000 1.084 212 Y CB 1.822 40.106 38.460 -0.292 0.000 1.268 212 Y HN -0.232 nan 8.280 nan 0.000 0.422 213 P HA 0.527 nan 4.420 nan 0.000 0.344 213 P C -0.563 176.735 177.300 -0.004 0.000 1.321 213 P CA 0.438 63.360 63.100 -0.297 0.000 0.773 213 P CB 1.108 32.554 31.700 -0.424 0.000 1.723 214 A N -2.091 120.686 122.820 -0.071 0.000 2.530 214 A HA 0.312 4.648 4.320 0.027 0.000 0.214 214 A C 0.094 177.642 177.584 -0.060 0.000 1.352 214 A CA 0.225 52.223 52.037 -0.066 0.000 1.035 214 A CB -0.352 18.324 19.000 -0.540 0.000 1.296 214 A HN 0.578 nan 8.150 nan 0.000 0.563 215 N N 0.664 119.325 118.700 -0.065 0.000 7.337 215 N HA -0.065 4.692 4.740 0.027 0.000 0.135 215 N C -2.089 173.374 175.510 -0.078 0.000 0.942 215 N CA -0.018 52.996 53.050 -0.060 0.000 1.299 215 N CB -0.531 37.915 38.487 -0.069 0.000 1.355 215 N HN 0.274 nan 8.380 nan 0.000 1.260 216 N N 0.399 119.059 118.700 -0.067 0.000 4.491 216 N HA -0.096 4.661 4.740 0.027 0.000 0.363 216 N C -1.139 174.312 175.510 -0.098 0.000 2.137 216 N CA 0.360 53.365 53.050 -0.075 0.000 2.729 216 N CB 0.019 38.459 38.487 -0.079 0.000 0.398 216 N HN 0.569 nan 8.380 nan 0.000 0.586 217 T N -1.082 113.422 114.554 -0.083 0.000 2.910 217 T HA 0.935 5.301 4.350 0.027 0.000 0.287 217 T C -0.175 174.479 174.700 -0.077 0.000 1.050 217 T CA 0.173 62.223 62.100 -0.083 0.000 1.011 217 T CB 1.328 70.165 68.868 -0.052 0.000 1.195 217 T HN 0.725 nan 8.240 nan 0.000 0.540 218 V N -0.821 119.065 119.914 -0.046 0.000 3.076 218 V HA 0.819 4.956 4.120 0.027 0.000 0.311 218 V C -0.099 176.059 176.094 0.107 0.000 1.346 218 V CA -0.931 61.375 62.300 0.009 0.000 1.056 218 V CB 1.091 32.887 31.823 -0.045 0.000 1.093 218 V HN 0.873 nan 8.190 nan 0.000 0.468 219 S N -0.232 115.552 115.700 0.139 0.000 2.669 219 S HA 0.372 4.859 4.470 0.027 0.000 0.270 219 S C 0.656 175.357 174.600 0.168 0.000 1.225 219 S CA -0.139 58.157 58.200 0.160 0.000 0.991 219 S CB 1.494 64.762 63.200 0.115 0.000 0.987 219 S HN 0.869 nan 8.310 nan 0.000 0.552 220 Q N 1.479 121.318 119.800 0.065 0.000 1.984 220 Q HA 0.056 4.413 4.340 0.027 0.000 0.196 220 Q C 1.668 177.604 176.000 -0.107 0.000 0.975 220 Q CA 0.830 56.501 55.803 -0.220 0.000 0.827 220 Q CB -0.341 28.095 28.738 -0.504 0.000 0.894 220 Q HN 0.676 nan 8.270 nan 0.000 0.438 221 E N 0.328 120.493 120.200 -0.059 0.000 2.515 221 E HA -0.167 4.200 4.350 0.027 0.000 0.201 221 E C 1.400 178.012 176.600 0.020 0.000 1.071 221 E CA 0.404 56.786 56.400 -0.029 0.000 0.880 221 E CB 0.229 29.914 29.700 -0.026 0.000 0.828 221 E HN 0.357 nan 8.360 nan 0.000 0.540 222 Q N -0.993 118.852 119.800 0.075 0.000 2.324 222 Q HA 0.108 4.465 4.340 0.027 0.000 0.207 222 Q C 1.635 177.793 176.000 0.264 0.000 0.928 222 Q CA 0.698 56.599 55.803 0.163 0.000 0.890 222 Q CB 0.403 29.267 28.738 0.211 0.000 1.001 222 Q HN 0.249 nan 8.270 nan 0.000 0.517 223 A N 0.913 123.869 122.820 0.226 0.000 2.235 223 A HA -0.044 4.292 4.320 0.027 0.000 0.208 223 A C 1.538 179.230 177.584 0.179 0.000 1.172 223 A CA 0.556 52.753 52.037 0.267 0.000 0.786 223 A CB -0.197 18.934 19.000 0.218 0.000 0.804 223 A HN 0.231 nan 8.150 nan 0.000 0.479 224 N N 0.099 118.862 118.700 0.105 0.000 2.428 224 N HA -0.056 4.701 4.740 0.027 0.000 0.181 224 N C 1.334 176.867 175.510 0.038 0.000 1.028 224 N CA 0.811 53.892 53.050 0.051 0.000 0.877 224 N CB 0.014 38.500 38.487 -0.002 0.000 1.064 224 N HN 0.418 nan 8.380 nan 0.000 0.434 225 K N -0.147 120.252 120.400 -0.002 0.000 2.113 225 K HA -0.174 4.162 4.320 0.027 0.000 0.208 225 K C 1.868 178.398 176.600 -0.117 0.000 1.047 225 K CA 0.975 57.205 56.287 -0.095 0.000 0.928 225 K CB -0.447 31.947 32.500 -0.176 0.000 0.716 225 K HN 0.364 nan 8.250 nan 0.000 0.446 226 W N 1.677 122.930 121.300 -0.079 0.000 2.453 226 W HA 0.037 4.713 4.660 0.027 0.000 0.289 226 W C 2.196 178.640 176.519 -0.125 0.000 1.215 226 W CA -0.081 57.167 57.345 -0.162 0.000 1.297 226 W CB -0.135 29.150 29.460 -0.292 0.000 1.113 226 W HN -0.012 nan 8.180 nan 0.000 0.551 227 L N 0.660 121.999 121.223 0.195 0.000 2.081 227 L HA -0.267 4.090 4.340 0.027 0.000 0.212 227 L C 2.444 179.351 176.870 0.062 0.000 1.080 227 L CA 2.187 57.088 54.840 0.102 0.000 0.754 227 L CB -0.657 41.448 42.059 0.076 0.000 0.893 227 L HN 0.068 nan 8.230 nan 0.000 0.433 228 T N -4.109 110.472 114.554 0.045 0.000 2.896 228 T HA -0.179 4.187 4.350 0.027 0.000 0.263 228 T C 1.617 176.334 174.700 0.029 0.000 1.050 228 T CA 0.940 63.050 62.100 0.016 0.000 1.140 228 T CB -0.188 68.673 68.868 -0.012 0.000 0.877 228 T HN 0.317 nan 8.240 nan 0.000 0.457 229 E N 0.714 120.939 120.200 0.041 0.000 2.110 229 E HA -0.076 4.291 4.350 0.027 0.000 0.193 229 E C 1.811 178.503 176.600 0.154 0.000 0.988 229 E CA 0.733 57.181 56.400 0.081 0.000 0.804 229 E CB -0.350 29.342 29.700 -0.013 0.000 0.745 229 E HN 0.255 nan 8.360 nan 0.000 0.458 230 L N -1.023 120.277 121.223 0.128 0.000 2.093 230 L HA 0.118 4.474 4.340 0.027 0.000 0.208 230 L C 2.025 178.904 176.870 0.016 0.000 1.085 230 L CA 1.975 56.837 54.840 0.038 0.000 0.755 230 L CB -0.680 41.351 42.059 -0.047 0.000 0.904 230 L HN 0.465 nan 8.230 nan 0.000 0.435 231 G N -3.874 104.933 108.800 0.013 0.000 2.613 231 G HA2 0.112 4.088 3.960 0.027 0.000 0.199 231 G HA3 0.112 4.088 3.960 0.027 0.000 0.199 231 G C 1.052 175.941 174.900 -0.018 0.000 0.991 231 G CA 0.200 45.295 45.100 -0.009 0.000 0.756 231 G HN 0.595 nan 8.290 nan 0.000 0.515 232 G N -0.240 108.553 108.800 -0.012 0.000 3.078 232 G HA2 -0.316 3.660 3.960 0.027 0.000 0.227 232 G HA3 -0.316 3.660 3.960 0.027 0.000 0.227 232 G C 1.529 176.418 174.900 -0.018 0.000 1.306 232 G CA 2.073 47.168 45.100 -0.008 0.000 0.841 232 G HN 1.692 nan 8.290 nan 0.000 0.530 233 T N 0.515 115.050 114.554 -0.031 0.000 3.163 233 T HA 0.268 4.634 4.350 0.027 0.000 0.260 233 T C 2.233 176.899 174.700 -0.056 0.000 1.156 233 T CA 1.630 63.708 62.100 -0.035 0.000 1.072 233 T CB -0.248 68.597 68.868 -0.039 0.000 0.937 233 T HN 0.344 nan 8.240 nan 0.000 0.528 234 I N 0.294 120.812 120.570 -0.086 0.000 2.628 234 I HA 0.353 4.539 4.170 0.027 0.000 0.255 234 I C 1.508 177.582 176.117 -0.071 0.000 1.119 234 I CA 0.263 61.470 61.300 -0.156 0.000 1.448 234 I CB -0.170 37.671 38.000 -0.265 0.000 1.133 234 I HN 0.243 nan 8.210 nan 0.000 0.438 235 G N 0.722 109.501 108.800 -0.036 0.000 2.605 235 G HA2 0.680 4.656 3.960 0.027 0.000 0.296 235 G HA3 0.680 4.656 3.960 0.027 0.000 0.296 235 G C -1.206 173.710 174.900 0.025 0.000 1.304 235 G CA -0.676 44.427 45.100 0.005 0.000 0.941 235 G HN 0.092 nan 8.290 nan 0.000 0.475 236 K N 0.843 121.269 120.400 0.043 0.000 2.604 236 K HA 0.521 4.857 4.320 0.027 0.000 0.247 236 K C -0.498 176.143 176.600 0.068 0.000 0.956 236 K CA -0.735 55.582 56.287 0.050 0.000 0.896 236 K CB 2.181 34.709 32.500 0.047 0.000 1.131 236 K HN 0.478 nan 8.250 nan 0.000 0.440 237 V N 2.565 122.526 119.914 0.078 0.000 2.843 237 V HA 0.060 4.196 4.120 0.027 0.000 0.305 237 V C -0.675 175.498 176.094 0.131 0.000 1.120 237 V CA 0.938 63.305 62.300 0.111 0.000 1.254 237 V CB 0.433 32.317 31.823 0.101 0.000 0.901 237 V HN 0.966 nan 8.190 nan 0.000 0.503 238 S N 5.960 121.763 115.700 0.172 0.000 2.562 238 S HA 0.417 4.904 4.470 0.027 0.000 0.274 238 S C -0.952 173.744 174.600 0.159 0.000 1.160 238 S CA -0.996 57.303 58.200 0.165 0.000 0.933 238 S CB 1.640 64.894 63.200 0.091 0.000 1.100 238 S HN 1.061 nan 8.310 nan 0.000 0.468 239 Q N 1.748 121.619 119.800 0.119 0.000 2.414 239 Q HA 0.160 4.516 4.340 0.027 0.000 0.288 239 Q C -0.420 175.459 176.000 -0.201 0.000 1.086 239 Q CA 0.263 55.870 55.803 -0.326 0.000 0.943 239 Q CB 0.162 28.646 28.738 -0.422 0.000 1.282 239 Q HN 0.824 nan 8.270 nan 0.000 0.438 240 K N 1.572 121.811 120.400 -0.268 0.000 2.619 240 K HA 0.146 4.483 4.320 0.027 0.000 0.251 240 K C 0.015 176.530 176.600 -0.142 0.000 0.987 240 K CA -0.049 56.153 56.287 -0.141 0.000 0.844 240 K CB 0.690 33.142 32.500 -0.080 0.000 1.237 240 K HN 0.790 nan 8.250 nan 0.000 0.447 241 N N 2.702 121.340 118.700 -0.104 0.000 2.650 241 N HA -0.306 4.450 4.740 0.027 0.000 0.249 241 N C 0.603 176.054 175.510 -0.099 0.000 1.155 241 N CA 2.310 55.310 53.050 -0.082 0.000 0.747 241 N CB -1.495 36.957 38.487 -0.058 0.000 1.132 241 N HN 1.377 nan 8.380 nan 0.000 0.564 242 G N -2.690 106.014 108.800 -0.159 0.000 2.352 242 G HA2 -0.073 3.903 3.960 0.027 0.000 0.204 242 G HA3 -0.073 3.903 3.960 0.027 0.000 0.204 242 G C 0.626 175.386 174.900 -0.234 0.000 1.004 242 G CA 0.626 45.627 45.100 -0.165 0.000 0.648 242 G HN 1.059 nan 8.290 nan 0.000 0.491 243 G N -0.854 107.816 108.800 -0.216 0.000 2.624 243 G HA2 0.540 4.517 3.960 0.027 0.000 0.217 243 G HA3 0.540 4.517 3.960 0.027 0.000 0.217 243 G C -0.666 174.016 174.900 -0.364 0.000 1.506 243 G CA -0.388 44.615 45.100 -0.161 0.000 1.072 243 G HN 0.635 nan 8.290 nan 0.000 0.568 244 Y N -1.678 118.626 120.300 0.008 0.000 2.299 244 Y HA 0.416 4.982 4.550 0.027 0.000 0.318 244 Y C -0.230 175.681 175.900 0.018 0.000 1.205 244 Y CA -0.824 57.288 58.100 0.020 0.000 1.106 244 Y CB 1.712 40.193 38.460 0.035 0.000 1.246 244 Y HN 0.493 nan 8.280 nan 0.000 0.415 245 V N 2.190 122.202 119.914 0.164 0.000 3.074 245 V HA 0.793 4.929 4.120 0.027 0.000 0.314 245 V C -1.527 174.646 176.094 0.131 0.000 1.117 245 V CA -0.832 61.526 62.300 0.096 0.000 1.014 245 V CB 2.215 34.046 31.823 0.014 0.000 1.057 245 V HN 0.395 nan 8.190 nan 0.000 0.438 246 V N 4.125 124.120 119.914 0.136 0.000 2.353 246 V HA 0.400 4.537 4.120 0.027 0.000 0.264 246 V C 0.562 176.700 176.094 0.074 0.000 1.049 246 V CA 0.381 62.758 62.300 0.127 0.000 0.896 246 V CB 0.852 32.773 31.823 0.163 0.000 1.025 246 V HN 1.005 nan 8.190 nan 0.000 0.475 247 S N 5.760 121.501 115.700 0.068 0.000 2.508 247 S HA 0.466 4.952 4.470 0.027 0.000 0.284 247 S C 0.050 174.682 174.600 0.052 0.000 1.192 247 S CA -0.500 57.732 58.200 0.053 0.000 1.070 247 S CB 1.032 64.266 63.200 0.058 0.000 1.004 247 S HN 0.694 nan 8.310 nan 0.000 0.493 248 I N 4.736 125.338 120.570 0.054 0.000 2.821 248 I HA -0.024 4.162 4.170 0.027 0.000 0.294 248 I C 0.660 176.829 176.117 0.087 0.000 1.210 248 I CA 0.241 61.591 61.300 0.083 0.000 1.430 248 I CB -0.259 37.810 38.000 0.115 0.000 1.356 248 I HN 0.635 nan 8.210 nan 0.000 0.563 252 P HA 0.085 nan 4.420 nan 0.000 0.213 252 P C 1.383 178.710 177.300 0.045 0.000 1.170 252 P CA 0.743 63.842 63.100 -0.001 0.000 0.889 252 P CB -0.077 31.585 31.700 -0.063 0.000 0.782 253 I N 1.311 121.917 120.570 0.061 0.000 2.091 253 I HA -0.247 3.940 4.170 0.027 0.000 0.239 253 I C 1.875 178.067 176.117 0.125 0.000 1.061 253 I CA 1.519 62.897 61.300 0.130 0.000 1.317 253 I CB -1.813 36.270 38.000 0.137 0.000 1.031 253 I HN -0.094 nan 8.210 nan 0.000 0.401 254 D N 0.113 120.569 120.400 0.093 0.000 2.190 254 D HA -0.161 4.495 4.640 0.027 0.000 0.200 254 D C 1.240 177.592 176.300 0.087 0.000 0.992 254 D CA 0.908 54.957 54.000 0.083 0.000 0.854 254 D CB -0.320 40.518 40.800 0.064 0.000 0.936 254 D HN 0.345 nan 8.370 nan 0.000 0.462 258 K N 1.304 121.770 120.400 0.110 0.000 2.442 258 K HA 0.107 4.443 4.320 0.027 0.000 0.198 258 K C 0.369 177.033 176.600 0.106 0.000 1.044 258 K CA 1.553 57.895 56.287 0.091 0.000 0.948 258 K CB -0.078 32.469 32.500 0.079 0.000 0.762 258 K HN 0.546 nan 8.250 nan 0.000 0.472 259 S N 0.347 116.138 115.700 0.152 0.000 2.664 259 S HA 0.225 4.712 4.470 0.027 0.000 0.245 259 S C -0.658 174.060 174.600 0.197 0.000 1.019 259 S CA -0.612 57.705 58.200 0.196 0.000 0.996 259 S CB 0.290 63.661 63.200 0.286 0.000 0.878 259 S HN 0.042 nan 8.310 nan 0.000 0.493 274 A N 0.615 123.509 122.820 0.123 0.000 2.178 274 A HA -0.012 4.324 4.320 0.027 0.000 0.218 274 A C 1.764 179.421 177.584 0.121 0.000 1.157 274 A CA 1.177 53.279 52.037 0.108 0.000 0.689 274 A CB -0.199 18.846 19.000 0.075 0.000 0.787 274 A HN 0.204 nan 8.150 nan 0.000 0.465 275 K N -2.584 117.901 120.400 0.142 0.000 2.348 275 K HA 0.098 4.435 4.320 0.027 0.000 0.194 275 K C 1.414 178.150 176.600 0.226 0.000 1.052 275 K CA 0.544 56.917 56.287 0.143 0.000 1.004 275 K CB 0.108 32.662 32.500 0.089 0.000 0.873 275 K HN 0.647 nan 8.250 nan 0.000 0.523 276 Y N 0.617 120.997 120.300 0.134 0.000 2.422 276 Y HA 0.049 4.609 4.550 0.017 0.000 0.291 276 Y C 1.961 178.044 175.900 0.305 0.000 1.144 276 Y CA 0.520 58.758 58.100 0.230 0.000 1.208 276 Y CB 0.263 38.800 38.460 0.128 0.000 1.195 276 Y HN -0.138 nan 8.280 nan 0.000 0.535 277 Q N 0.695 120.648 119.800 0.255 0.000 2.368 277 Q HA -0.110 4.246 4.340 0.027 0.000 0.210 277 Q C 1.954 177.975 176.000 0.035 0.000 0.982 277 Q CA 1.222 57.091 55.803 0.110 0.000 0.884 277 Q CB -0.265 28.583 28.738 0.182 0.000 0.933 277 Q HN 0.677 nan 8.270 nan 0.000 0.460 278 A N -1.535 121.336 122.820 0.086 0.000 2.014 278 A HA -0.021 4.316 4.320 0.027 0.000 0.210 278 A C 1.752 179.391 177.584 0.092 0.000 1.188 278 A CA 0.248 52.332 52.037 0.078 0.000 0.731 278 A CB -0.660 18.401 19.000 0.101 0.000 0.858 278 A HN 0.488 nan 8.150 nan 0.000 0.464 279 W N 1.269 122.534 121.300 -0.058 0.000 2.453 279 W HA -0.047 4.626 4.660 0.022 0.000 0.289 279 W C 1.584 178.087 176.519 -0.025 0.000 1.215 279 W CA 1.306 58.634 57.345 -0.028 0.000 1.297 279 W CB -0.054 29.394 29.460 -0.020 0.000 1.113 279 W HN 0.369 nan 8.180 nan 0.000 0.551 280 N N 0.562 119.114 118.700 -0.247 0.000 2.550 280 N HA -0.095 4.661 4.740 0.027 0.000 0.186 280 N C 1.478 176.809 175.510 -0.299 0.000 1.110 280 N CA 1.115 53.840 53.050 -0.541 0.000 0.912 280 N CB 0.005 38.164 38.487 -0.547 0.000 0.968 280 N HN 0.302 nan 8.380 nan 0.000 0.448 281 A N -0.061 122.633 122.820 -0.210 0.000 1.924 281 A HA 0.223 4.559 4.320 0.027 0.000 0.211 281 A C 2.165 179.660 177.584 -0.149 0.000 1.198 281 A CA 1.029 52.985 52.037 -0.136 0.000 0.657 281 A CB -0.712 18.247 19.000 -0.068 0.000 0.852 281 A HN 0.342 nan 8.150 nan 0.000 0.454 282 G N -0.942 107.768 108.800 -0.149 0.000 2.396 282 G HA2 -0.086 3.891 3.960 0.027 0.000 0.214 282 G HA3 -0.086 3.891 3.960 0.027 0.000 0.214 282 G C 1.472 176.272 174.900 -0.168 0.000 1.166 282 G CA 1.015 46.042 45.100 -0.121 0.000 0.793 282 G HN 0.544 nan 8.290 nan 0.000 0.533 283 F N 2.847 122.525 119.950 -0.454 0.000 2.134 283 F HA -0.111 4.428 4.527 0.020 0.000 0.299 283 F C 2.794 178.434 175.800 -0.267 0.000 1.097 283 F CA 2.056 59.785 58.000 -0.451 0.000 1.264 283 F CB -0.151 38.283 39.000 -0.944 0.000 1.001 283 F HN 0.220 nan 8.300 nan 0.000 0.479 284 S N 0.443 115.701 115.700 -0.736 0.000 2.489 284 S HA 0.101 4.588 4.470 0.027 0.000 0.228 284 S C 2.015 176.391 174.600 -0.374 0.000 0.995 284 S CA 0.387 58.186 58.200 -0.668 0.000 0.934 284 S CB -0.705 62.289 63.200 -0.343 0.000 0.771 284 S HN 0.473 nan 8.310 nan 0.000 0.522 285 A N 1.399 124.053 122.820 -0.277 0.000 2.016 285 A HA 0.132 4.468 4.320 0.027 0.000 0.217 285 A C 2.149 179.630 177.584 -0.172 0.000 1.162 285 A CA 0.782 52.713 52.037 -0.176 0.000 0.662 285 A CB -0.266 18.660 19.000 -0.124 0.000 0.812 285 A HN 0.433 nan 8.150 nan 0.000 0.450 286 E N -0.223 119.849 120.200 -0.214 0.000 2.442 286 E HA -0.083 4.284 4.350 0.027 0.000 0.195 286 E C 1.212 177.671 176.600 -0.235 0.000 1.030 286 E CA 0.944 57.239 56.400 -0.176 0.000 0.869 286 E CB 0.037 29.665 29.700 -0.120 0.000 0.857 286 E HN 0.841 nan 8.360 nan 0.000 0.505 287 D N 0.723 120.937 120.400 -0.310 0.000 2.137 287 D HA -0.142 4.514 4.640 0.027 0.000 0.202 287 D C 1.760 177.977 176.300 -0.138 0.000 0.970 287 D CA 0.864 54.704 54.000 -0.267 0.000 0.837 287 D CB 0.260 40.897 40.800 -0.273 0.000 0.981 287 D HN -0.140 nan 8.370 nan 0.000 0.475 288 E N -0.001 120.116 120.200 -0.137 0.000 2.208 288 E HA 0.025 4.392 4.350 0.027 0.000 0.193 288 E C 0.539 177.067 176.600 -0.121 0.000 0.988 288 E CA 0.458 56.794 56.400 -0.106 0.000 0.828 288 E CB -0.313 29.333 29.700 -0.090 0.000 0.763 288 E HN 0.244 nan 8.360 nan 0.000 0.478 292 N N 1.641 120.237 118.700 -0.174 0.000 2.132 292 N HA -0.040 4.717 4.740 0.027 0.000 0.187 292 N C 1.102 176.533 175.510 -0.132 0.000 1.038 292 N CA 1.544 54.520 53.050 -0.123 0.000 0.846 292 N CB -0.550 37.880 38.487 -0.096 0.000 1.012 292 N HN 0.191 nan 8.380 nan 0.000 0.429 293 N N 1.431 120.044 118.700 -0.145 0.000 2.247 293 N HA -0.140 4.616 4.740 0.027 0.000 0.189 293 N C 1.618 176.937 175.510 -0.318 0.000 1.009 293 N CA 0.326 53.236 53.050 -0.233 0.000 0.872 293 N CB -0.336 37.982 38.487 -0.282 0.000 0.980 293 N HN 0.270 nan 8.380 nan 0.000 0.436 294 L N 0.121 121.241 121.223 -0.172 0.000 2.072 294 L HA -0.125 4.231 4.340 0.027 0.000 0.205 294 L C 1.775 178.589 176.870 -0.092 0.000 1.079 294 L CA 1.455 56.244 54.840 -0.084 0.000 0.752 294 L CB -0.188 41.860 42.059 -0.018 0.000 0.906 294 L HN 0.104 nan 8.230 nan 0.000 0.436 295 Q N -0.480 119.264 119.800 -0.094 0.000 2.046 295 Q HA -0.168 4.189 4.340 0.027 0.000 0.200 295 Q C 2.188 178.158 176.000 -0.050 0.000 0.975 295 Q CA 2.270 58.038 55.803 -0.060 0.000 0.836 295 Q CB -0.893 27.811 28.738 -0.057 0.000 0.896 295 Q HN 0.612 nan 8.270 nan 0.000 0.428 296 T N -0.506 114.008 114.554 -0.067 0.000 2.699 296 T HA -0.204 4.163 4.350 0.027 0.000 0.268 296 T C 1.769 176.453 174.700 -0.026 0.000 1.036 296 T CA 1.499 63.571 62.100 -0.048 0.000 1.147 296 T CB -0.378 68.454 68.868 -0.060 0.000 0.862 296 T HN 0.204 nan 8.240 nan 0.000 0.446 297 L N 0.905 122.093 121.223 -0.059 0.000 2.083 297 L HA 0.105 4.462 4.340 0.027 0.000 0.209 297 L C 2.631 179.529 176.870 0.046 0.000 1.083 297 L CA 1.389 56.220 54.840 -0.014 0.000 0.752 297 L CB -0.684 41.298 42.059 -0.130 0.000 0.899 297 L HN 0.241 nan 8.230 nan 0.000 0.433 298 V N -0.786 119.137 119.914 0.015 0.000 2.307 298 V HA -0.231 3.905 4.120 0.027 0.000 0.245 298 V C 2.633 178.770 176.094 0.071 0.000 1.045 298 V CA 1.622 63.958 62.300 0.060 0.000 1.024 298 V CB -0.623 31.218 31.823 0.030 0.000 0.651 298 V HN 0.497 nan 8.190 nan 0.000 0.449 299 Q N 0.798 120.611 119.800 0.022 0.000 2.084 299 Q HA -0.211 4.146 4.340 0.027 0.000 0.202 299 Q C 2.328 178.313 176.000 -0.026 0.000 0.978 299 Q CA 2.021 57.822 55.803 -0.002 0.000 0.844 299 Q CB -0.333 28.399 28.738 -0.010 0.000 0.898 299 Q HN 0.796 nan 8.270 nan 0.000 0.426 300 K N -1.112 119.281 120.400 -0.012 0.000 2.439 300 K HA -0.149 4.187 4.320 0.027 0.000 0.197 300 K C 1.773 178.216 176.600 -0.262 0.000 1.041 300 K CA 0.861 57.116 56.287 -0.054 0.000 0.970 300 K CB -0.289 32.250 32.500 0.065 0.000 0.773 300 K HN 0.230 nan 8.250 nan 0.000 0.479 301 Y N 1.562 121.672 120.300 -0.317 0.000 2.301 301 Y HA -0.072 4.495 4.550 0.027 0.000 0.295 301 Y C 2.541 178.266 175.900 -0.293 0.000 1.119 301 Y CA 1.249 59.072 58.100 -0.463 0.000 1.162 301 Y CB -0.002 38.342 38.460 -0.194 0.000 1.046 301 Y HN 0.234 nan 8.280 nan 0.000 0.538 302 S N -0.012 115.553 115.700 -0.226 0.000 2.469 302 S HA -0.182 4.305 4.470 0.027 0.000 0.238 302 S C 1.184 175.649 174.600 -0.225 0.000 0.998 302 S CA 1.585 59.643 58.200 -0.237 0.000 0.957 302 S CB -0.860 62.298 63.200 -0.070 0.000 0.764 302 S HN 0.697 nan 8.310 nan 0.000 0.514 303 N N 1.397 119.966 118.700 -0.219 0.000 2.220 303 N HA 0.186 4.942 4.740 0.027 0.000 0.182 303 N C 2.175 177.595 175.510 -0.150 0.000 1.023 303 N CA 0.818 53.780 53.050 -0.146 0.000 0.856 303 N CB -0.418 38.009 38.487 -0.101 0.000 0.997 303 N HN 0.496 nan 8.380 nan 0.000 0.429 304 A N 1.722 124.385 122.820 -0.262 0.000 1.940 304 A HA -0.196 4.141 4.320 0.027 0.000 0.219 304 A C 1.906 179.422 177.584 -0.113 0.000 1.176 304 A CA 1.485 53.433 52.037 -0.149 0.000 0.631 304 A CB -0.509 18.227 19.000 -0.441 0.000 0.814 304 A HN 0.226 nan 8.150 nan 0.000 0.446 305 N N 0.212 118.731 118.700 -0.301 0.000 2.039 305 N HA -0.160 4.597 4.740 0.027 0.000 0.193 305 N C 2.244 177.756 175.510 0.003 0.000 1.044 305 N CA 2.016 54.956 53.050 -0.183 0.000 0.847 305 N CB -0.674 37.613 38.487 -0.333 0.000 1.030 305 N HN 0.595 nan 8.380 nan 0.000 0.422 306 S N 1.122 116.793 115.700 -0.048 0.000 2.359 306 S HA -0.075 4.412 4.470 0.027 0.000 0.224 306 S C 2.128 176.739 174.600 0.019 0.000 1.035 306 S CA 0.832 59.025 58.200 -0.013 0.000 1.018 306 S CB -0.514 62.666 63.200 -0.033 0.000 0.876 306 S HN 0.278 nan 8.310 nan 0.000 0.448 307 I N 0.352 120.941 120.570 0.031 0.000 2.118 307 I HA -0.153 4.033 4.170 0.027 0.000 0.241 307 I C 2.361 178.536 176.117 0.097 0.000 1.070 307 I CA 2.019 63.351 61.300 0.054 0.000 1.327 307 I CB -0.757 37.286 38.000 0.071 0.000 1.034 307 I HN 0.346 nan 8.210 nan 0.000 0.405 308 F N 2.545 122.494 119.950 -0.001 0.000 2.043 308 F HA -0.321 4.222 4.527 0.027 0.000 0.297 308 F C 2.316 178.119 175.800 0.005 0.000 1.121 308 F CA 2.114 60.124 58.000 0.017 0.000 1.199 308 F CB -0.608 38.408 39.000 0.028 0.000 0.968 308 F HN 0.138 nan 8.300 nan 0.000 0.478 309 D N 0.253 120.630 120.400 -0.039 0.000 2.116 309 D HA -0.235 4.422 4.640 0.027 0.000 0.193 309 D C 1.917 178.123 176.300 -0.157 0.000 0.998 309 D CA 1.682 55.594 54.000 -0.146 0.000 0.836 309 D CB -0.719 40.075 40.800 -0.010 0.000 0.951 309 D HN 0.401 nan 8.370 nan 0.000 0.449 310 N N 0.443 119.091 118.700 -0.088 0.000 2.188 310 N HA -0.070 4.686 4.740 0.027 0.000 0.184 310 N C 2.143 177.596 175.510 -0.095 0.000 1.018 310 N CA 0.224 53.230 53.050 -0.073 0.000 0.858 310 N CB -0.268 38.195 38.487 -0.041 0.000 0.989 310 N HN 0.231 nan 8.380 nan 0.000 0.426 311 L N 0.324 121.478 121.223 -0.115 0.000 2.072 311 L HA -0.054 4.303 4.340 0.027 0.000 0.205 311 L C 2.292 179.060 176.870 -0.169 0.000 1.079 311 L CA 0.532 55.303 54.840 -0.116 0.000 0.752 311 L CB -0.176 41.835 42.059 -0.081 0.000 0.906 311 L HN -0.071 nan 8.230 nan 0.000 0.436 312 V N 0.043 119.786 119.914 -0.285 0.000 2.332 312 V HA -0.340 3.796 4.120 0.027 0.000 0.248 312 V C 2.443 178.442 176.094 -0.159 0.000 1.055 312 V CA 1.970 64.096 62.300 -0.290 0.000 1.038 312 V CB -0.244 31.283 31.823 -0.494 0.000 0.651 312 V HN 0.465 nan 8.190 nan 0.000 0.450 313 K N -0.667 119.654 120.400 -0.132 0.000 2.057 313 K HA -0.109 4.227 4.320 0.027 0.000 0.206 313 K C 1.896 178.459 176.600 -0.062 0.000 1.050 313 K CA 1.584 57.829 56.287 -0.070 0.000 0.935 313 K CB -0.421 32.045 32.500 -0.056 0.000 0.715 313 K HN 0.412 nan 8.250 nan 0.000 0.439 314 V N 1.434 121.302 119.914 -0.076 0.000 2.626 314 V HA -0.180 3.957 4.120 0.027 0.000 0.252 314 V C 2.018 178.057 176.094 -0.092 0.000 1.067 314 V CA 1.204 63.462 62.300 -0.070 0.000 1.081 314 V CB -0.347 31.437 31.823 -0.065 0.000 0.686 314 V HN 0.175 nan 8.190 nan 0.000 0.468 315 L N 0.650 121.802 121.223 -0.118 0.000 2.127 315 L HA -0.014 4.342 4.340 0.027 0.000 0.203 315 L C 2.678 179.409 176.870 -0.232 0.000 1.080 315 L CA 2.094 56.836 54.840 -0.163 0.000 0.768 315 L CB -0.628 41.335 42.059 -0.161 0.000 0.924 315 L HN 0.507 nan 8.230 nan 0.000 0.444 316 S N -2.383 113.216 115.700 -0.169 0.000 2.436 316 S HA -0.115 4.371 4.470 0.027 0.000 0.228 316 S C 2.081 176.665 174.600 -0.027 0.000 1.014 316 S CA 0.918 59.032 58.200 -0.143 0.000 0.950 316 S CB -0.562 62.730 63.200 0.154 0.000 0.784 316 S HN 0.412 nan 8.310 nan 0.000 0.504 317 S N 0.646 116.329 115.700 -0.027 0.000 2.489 317 S HA -0.002 4.484 4.470 0.027 0.000 0.228 317 S C 1.705 176.288 174.600 -0.028 0.000 0.995 317 S CA 1.057 59.258 58.200 0.002 0.000 0.934 317 S CB -1.116 62.081 63.200 -0.006 0.000 0.771 317 S HN 0.508 nan 8.310 nan 0.000 0.522 318 T N 1.858 116.359 114.554 -0.087 0.000 2.977 318 T HA 0.147 4.513 4.350 0.027 0.000 0.271 318 T C -0.167 174.485 174.700 -0.079 0.000 1.105 318 T CA 1.045 63.087 62.100 -0.097 0.000 1.116 318 T CB -0.488 68.293 68.868 -0.145 0.000 0.878 318 T HN 0.612 nan 8.240 nan 0.000 0.509 319 I N -1.293 119.238 120.570 -0.064 0.000 2.667 319 I HA 0.637 4.823 4.170 0.027 0.000 0.288 319 I C -0.509 175.730 176.117 0.203 0.000 1.267 319 I CA -0.713 60.612 61.300 0.041 0.000 1.055 319 I CB 1.756 39.745 38.000 -0.018 0.000 1.294 319 I HN -0.240 nan 8.210 nan 0.000 0.429 320 S N 0.000 115.819 115.700 0.198 0.000 2.498 320 S HA 0.000 4.486 4.470 0.027 0.000 0.327 320 S CA 0.000 58.276 58.200 0.127 0.000 1.107 320 S CB 0.000 63.298 63.200 0.164 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517