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 3gwl_1_B DATA FIRST_RESID 100 DATA SEQUENCE HMLHWGPKYW RSLHLYAIFF SDAPSWKEKY EAIQWILNFI ESLPCTRCQH DATA SEQUENCE HAFSYLTKNP LTLNNSEDFQ YWTFAFHNNV NNRLNKKIIS WSEYKNIYEQ DATA SEQUENCE SI 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 100 H HA 0.000 nan 4.556 nan 0.000 0.296 100 H C 0.000 175.494 175.328 0.277 0.000 0.993 100 H CA 0.000 56.201 56.048 0.256 0.000 1.023 100 H CB 0.000 29.862 29.762 0.166 0.000 1.292 101 M N 1.532 121.118 119.600 -0.022 0.000 2.549 101 M HA 0.086 4.569 4.480 0.005 0.000 0.260 101 M C 1.788 178.074 176.300 -0.024 0.000 1.076 101 M CA 0.811 56.068 55.300 -0.072 0.000 1.090 101 M CB -0.777 31.799 32.600 -0.039 0.000 1.418 101 M HN 0.385 nan 8.290 nan 0.000 0.486 102 L N -1.021 120.141 121.223 -0.102 0.000 2.083 102 L HA -0.248 4.095 4.340 0.005 0.000 0.209 102 L C 2.530 179.246 176.870 -0.257 0.000 1.083 102 L CA 1.012 55.727 54.840 -0.209 0.000 0.752 102 L CB -0.763 41.078 42.059 -0.363 0.000 0.899 102 L HN 0.388 nan 8.230 nan 0.000 0.433 103 H N -2.259 116.785 119.070 -0.044 0.000 2.344 103 H HA -0.058 4.501 4.556 0.005 0.000 0.307 103 H C 1.967 177.137 175.328 -0.264 0.000 1.057 103 H CA 1.255 57.185 56.048 -0.198 0.000 1.373 103 H CB -0.395 29.173 29.762 -0.323 0.000 1.421 103 H HN 0.372 nan 8.280 nan 0.000 0.532 104 W N 1.465 122.819 121.300 0.090 0.000 2.518 104 W HA 0.061 4.724 4.660 0.005 0.000 0.273 104 W C 2.663 179.274 176.519 0.153 0.000 1.247 104 W CA 0.763 58.167 57.345 0.098 0.000 1.288 104 W CB -0.469 29.008 29.460 0.029 0.000 1.107 104 W HN 0.215 nan 8.180 nan 0.000 0.586 105 G N 1.570 110.513 108.800 0.239 0.000 2.514 105 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 105 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 105 G C -0.741 174.345 174.900 0.310 0.000 1.198 105 G CA 1.352 46.558 45.100 0.176 0.000 0.780 105 G HN 0.115 nan 8.290 nan 0.000 0.565 106 P HA -0.064 nan 4.420 nan 0.000 0.216 106 P C 1.730 179.235 177.300 0.341 0.000 1.150 106 P CA 1.484 64.808 63.100 0.374 0.000 0.843 106 P CB -0.010 31.817 31.700 0.211 0.000 0.787 107 K N -1.810 118.737 120.400 0.244 0.000 2.062 107 K HA -0.125 4.198 4.320 0.005 0.000 0.205 107 K C 2.135 178.845 176.600 0.183 0.000 1.051 107 K CA 1.355 57.749 56.287 0.178 0.000 0.941 107 K CB -0.602 31.960 32.500 0.103 0.000 0.719 107 K HN 0.209 nan 8.250 nan 0.000 0.440 108 Y N -0.595 119.842 120.300 0.229 0.000 2.314 108 Y HA -0.176 4.377 4.550 0.005 0.000 0.293 108 Y C 2.002 178.081 175.900 0.299 0.000 1.129 108 Y CA 0.984 59.228 58.100 0.240 0.000 1.201 108 Y CB -0.195 38.236 38.460 -0.050 0.000 0.999 108 Y HN 0.153 nan 8.280 nan 0.000 0.541 109 W N -0.008 121.510 121.300 0.362 0.000 2.358 109 W HA -0.168 4.495 4.660 0.006 0.000 0.303 109 W C 2.724 179.409 176.519 0.277 0.000 1.208 109 W CA 1.149 58.612 57.345 0.196 0.000 1.274 109 W CB -0.254 29.297 29.460 0.152 0.000 1.138 109 W HN -0.154 nan 8.180 nan 0.000 0.515 110 R N 0.199 121.052 120.500 0.588 0.000 2.096 110 R HA -0.171 4.172 4.340 0.005 0.000 0.235 110 R C 2.382 178.913 176.300 0.385 0.000 1.127 110 R CA 1.722 58.138 56.100 0.526 0.000 0.968 110 R CB -0.649 29.883 30.300 0.386 0.000 0.861 110 R HN 0.022 nan 8.270 nan 0.000 0.440 111 S N 0.366 116.265 115.700 0.333 0.000 2.368 111 S HA -0.136 4.337 4.470 0.005 0.000 0.225 111 S C 1.841 176.615 174.600 0.289 0.000 1.030 111 S CA 1.219 59.621 58.200 0.338 0.000 0.999 111 S CB -0.229 63.193 63.200 0.369 0.000 0.844 111 S HN 0.374 nan 8.310 nan 0.000 0.459 112 L N 1.730 123.007 121.223 0.090 0.000 2.027 112 L HA -0.012 4.331 4.340 0.005 0.000 0.206 112 L C 2.273 179.032 176.870 -0.185 0.000 1.074 112 L CA 2.079 56.803 54.840 -0.193 0.000 0.745 112 L CB -0.987 40.781 42.059 -0.486 0.000 0.898 112 L HN 0.381 nan 8.230 nan 0.000 0.433 113 H N -0.360 118.749 119.070 0.065 0.000 2.389 113 H HA -0.054 4.505 4.556 0.005 0.000 0.299 113 H C 2.364 177.551 175.328 -0.235 0.000 1.081 113 H CA 1.892 57.863 56.048 -0.129 0.000 1.345 113 H CB -0.247 29.334 29.762 -0.302 0.000 1.393 113 H HN 0.359 nan 8.280 nan 0.000 0.520 114 L N -0.310 120.923 121.223 0.017 0.000 2.093 114 L HA -0.217 4.126 4.340 0.005 0.000 0.208 114 L C 2.515 179.256 176.870 -0.216 0.000 1.085 114 L CA 1.102 55.866 54.840 -0.128 0.000 0.755 114 L CB -0.588 41.586 42.059 0.191 0.000 0.904 114 L HN 0.172 nan 8.230 nan 0.000 0.435 115 Y N 0.911 121.052 120.300 -0.265 0.000 2.128 115 Y HA -0.342 4.211 4.550 0.004 0.000 0.284 115 Y C 2.521 178.133 175.900 -0.479 0.000 1.154 115 Y CA 1.614 59.441 58.100 -0.455 0.000 1.149 115 Y CB -0.262 37.536 38.460 -1.103 0.000 0.976 115 Y HN 0.121 nan 8.280 nan 0.000 0.505 116 A N -0.018 122.409 122.820 -0.656 0.000 1.930 116 A HA -0.144 4.179 4.320 0.005 0.000 0.217 116 A C 2.269 179.643 177.584 -0.350 0.000 1.175 116 A CA 1.798 53.288 52.037 -0.912 0.000 0.627 116 A CB -1.069 17.312 19.000 -1.031 0.000 0.815 116 A HN 0.585 nan 8.150 nan 0.000 0.443 117 I N -1.740 118.602 120.570 -0.381 0.000 2.315 117 I HA -0.187 3.985 4.170 0.005 0.000 0.248 117 I C 1.137 177.031 176.117 -0.372 0.000 1.117 117 I CA 1.022 62.084 61.300 -0.396 0.000 1.404 117 I CB -0.214 37.410 38.000 -0.626 0.000 1.071 117 I HN 0.269 nan 8.210 nan 0.000 0.419 118 F N -0.231 119.650 119.950 -0.114 0.000 2.664 118 F HA 0.161 4.691 4.527 0.006 0.000 0.301 118 F C 0.550 176.263 175.800 -0.144 0.000 1.126 118 F CA -0.645 57.281 58.000 -0.123 0.000 1.373 118 F CB -0.860 38.053 39.000 -0.144 0.000 1.042 118 F HN -0.140 nan 8.300 nan 0.000 0.535 119 F N 0.453 120.309 119.950 -0.156 0.000 2.384 119 F HA 0.385 4.915 4.527 0.004 0.000 0.338 119 F C 0.958 176.740 175.800 -0.029 0.000 1.103 119 F CA -0.996 56.929 58.000 -0.126 0.000 1.157 119 F CB 0.703 39.708 39.000 0.008 0.000 1.167 119 F HN -0.169 nan 8.300 nan 0.000 0.529 120 S N 3.188 118.448 115.700 -0.733 0.000 2.563 120 S HA -0.038 4.435 4.470 0.005 0.000 0.284 120 S C 0.646 175.064 174.600 -0.304 0.000 1.331 120 S CA -0.233 57.673 58.200 -0.489 0.000 1.047 120 S CB 0.255 63.131 63.200 -0.540 0.000 0.859 120 S HN 0.742 nan 8.310 nan 0.000 0.514 121 D N 2.339 122.660 120.400 -0.132 0.000 2.349 121 D HA 0.291 4.934 4.640 0.005 0.000 0.214 121 D C 0.246 176.509 176.300 -0.062 0.000 1.063 121 D CA 0.449 54.426 54.000 -0.037 0.000 0.847 121 D CB 0.488 41.286 40.800 -0.003 0.000 0.933 121 D HN 0.549 nan 8.370 nan 0.000 0.513 122 A N 1.725 124.468 122.820 -0.129 0.000 3.292 122 A HA 0.270 4.593 4.320 0.005 0.000 0.231 122 A C -2.543 174.933 177.584 -0.180 0.000 0.952 122 A CA -0.794 51.172 52.037 -0.118 0.000 1.044 122 A CB 0.380 19.329 19.000 -0.084 0.000 1.236 122 A HN -0.130 nan 8.150 nan 0.000 0.525 123 P HA 0.180 nan 4.420 nan 0.000 0.266 123 P C 0.328 177.483 177.300 -0.241 0.000 1.195 123 P CA 0.676 63.587 63.100 -0.315 0.000 0.768 123 P CB 1.144 32.631 31.700 -0.355 0.000 0.838 124 S N 1.297 116.890 115.700 -0.178 0.000 2.713 124 S HA 0.231 4.704 4.470 0.005 0.000 0.283 124 S C 0.785 175.321 174.600 -0.106 0.000 1.161 124 S CA -0.717 57.412 58.200 -0.118 0.000 0.999 124 S CB 0.456 63.648 63.200 -0.012 0.000 1.039 124 S HN 0.519 nan 8.310 nan 0.000 0.548 125 W N 0.696 122.024 121.300 0.048 0.000 2.392 125 W HA 0.048 4.711 4.660 0.004 0.000 0.279 125 W C 2.542 179.129 176.519 0.113 0.000 1.225 125 W CA 0.913 58.302 57.345 0.073 0.000 1.233 125 W CB -0.021 29.466 29.460 0.045 0.000 1.122 125 W HN 0.784 nan 8.180 nan 0.000 0.561 126 K N 1.018 121.586 120.400 0.281 0.000 2.057 126 K HA -0.207 4.116 4.320 0.005 0.000 0.206 126 K C 1.566 178.327 176.600 0.269 0.000 1.050 126 K CA 1.738 58.170 56.287 0.242 0.000 0.935 126 K CB -0.174 32.416 32.500 0.150 0.000 0.715 126 K HN 0.150 nan 8.250 nan 0.000 0.439 127 E N 0.337 120.642 120.200 0.175 0.000 2.106 127 E HA -0.138 4.215 4.350 0.005 0.000 0.192 127 E C 1.942 178.731 176.600 0.315 0.000 0.984 127 E CA 1.138 57.644 56.400 0.176 0.000 0.806 127 E CB 0.170 29.852 29.700 -0.030 0.000 0.750 127 E HN 0.271 nan 8.360 nan 0.000 0.458 128 K N 0.043 120.600 120.400 0.262 0.000 2.057 128 K HA -0.181 4.142 4.320 0.005 0.000 0.206 128 K C 2.099 178.833 176.600 0.222 0.000 1.050 128 K CA 1.218 57.636 56.287 0.219 0.000 0.935 128 K CB -0.243 32.306 32.500 0.083 0.000 0.715 128 K HN 0.160 nan 8.250 nan 0.000 0.439 129 Y N 2.502 122.922 120.300 0.200 0.000 2.181 129 Y HA -0.204 4.348 4.550 0.004 0.000 0.288 129 Y C 1.694 177.693 175.900 0.165 0.000 1.146 129 Y CA 1.632 59.835 58.100 0.173 0.000 1.164 129 Y CB 0.033 38.597 38.460 0.173 0.000 0.982 129 Y HN 0.082 nan 8.280 nan 0.000 0.515 130 E N -0.129 120.202 120.200 0.219 0.000 2.204 130 E HA -0.118 4.235 4.350 0.005 0.000 0.194 130 E C 2.277 179.007 176.600 0.217 0.000 0.989 130 E CA 0.705 57.214 56.400 0.181 0.000 0.824 130 E CB -0.213 29.664 29.700 0.295 0.000 0.756 130 E HN 0.582 nan 8.360 nan 0.000 0.477 131 A N 1.376 124.342 122.820 0.244 0.000 1.897 131 A HA -0.109 4.214 4.320 0.005 0.000 0.215 131 A C 2.170 179.791 177.584 0.061 0.000 1.181 131 A CA 0.731 52.926 52.037 0.264 0.000 0.620 131 A CB -0.418 18.603 19.000 0.035 0.000 0.821 131 A HN 0.278 nan 8.150 nan 0.000 0.443 132 I N -1.055 119.463 120.570 -0.087 0.000 2.394 132 I HA -0.226 3.947 4.170 0.005 0.000 0.251 132 I C 2.465 178.519 176.117 -0.105 0.000 1.136 132 I CA 1.827 63.042 61.300 -0.142 0.000 1.425 132 I CB -0.011 37.896 38.000 -0.155 0.000 1.079 132 I HN 0.400 nan 8.210 nan 0.000 0.425 133 Q N 0.210 119.917 119.800 -0.155 0.000 2.123 133 Q HA -0.271 4.072 4.340 0.005 0.000 0.199 133 Q C 1.813 177.806 176.000 -0.012 0.000 0.966 133 Q CA 1.982 57.703 55.803 -0.137 0.000 0.845 133 Q CB -0.655 27.939 28.738 -0.240 0.000 0.907 133 Q HN 0.640 nan 8.270 nan 0.000 0.439 134 W N -0.128 121.091 121.300 -0.135 0.000 2.363 134 W HA -0.154 4.509 4.660 0.004 0.000 0.296 134 W C 1.386 177.811 176.519 -0.156 0.000 1.212 134 W CA 1.152 58.389 57.345 -0.180 0.000 1.260 134 W CB -0.011 29.205 29.460 -0.407 0.000 1.131 134 W HN 0.138 nan 8.180 nan 0.000 0.530 135 I N 0.393 121.051 120.570 0.146 0.000 2.179 135 I HA -0.290 3.883 4.170 0.005 0.000 0.242 135 I C 2.319 178.408 176.117 -0.047 0.000 1.088 135 I CA 1.517 62.871 61.300 0.091 0.000 1.357 135 I CB -1.557 36.462 38.000 0.032 0.000 1.051 135 I HN 0.092 nan 8.210 nan 0.000 0.409 136 L N 0.585 121.759 121.223 -0.082 0.000 2.046 136 L HA -0.239 4.104 4.340 0.005 0.000 0.208 136 L C 2.253 179.036 176.870 -0.144 0.000 1.077 136 L CA 1.271 56.049 54.840 -0.104 0.000 0.747 136 L CB -0.736 41.321 42.059 -0.003 0.000 0.896 136 L HN 0.294 nan 8.230 nan 0.000 0.432 137 N N -0.124 118.470 118.700 -0.177 0.000 2.166 137 N HA -0.211 4.532 4.740 0.005 0.000 0.186 137 N C 1.662 176.976 175.510 -0.327 0.000 1.019 137 N CA 1.178 54.086 53.050 -0.236 0.000 0.856 137 N CB -0.444 37.879 38.487 -0.274 0.000 0.993 137 N HN 0.243 nan 8.380 nan 0.000 0.426 138 F N 1.639 121.225 119.950 -0.606 0.000 2.134 138 F HA 0.021 4.550 4.527 0.004 0.000 0.299 138 F C 2.014 177.584 175.800 -0.383 0.000 1.097 138 F CA 0.963 58.593 58.000 -0.616 0.000 1.264 138 F CB -0.292 38.255 39.000 -0.756 0.000 1.001 138 F HN -0.094 nan 8.300 nan 0.000 0.479 139 I N 0.180 120.507 120.570 -0.405 0.000 2.315 139 I HA -0.218 3.955 4.170 0.005 0.000 0.248 139 I C 2.463 178.322 176.117 -0.431 0.000 1.117 139 I CA 1.358 62.357 61.300 -0.501 0.000 1.404 139 I CB -0.575 37.092 38.000 -0.554 0.000 1.071 139 I HN 0.180 nan 8.210 nan 0.000 0.419 140 E N 0.945 120.962 120.200 -0.304 0.000 2.204 140 E HA -0.152 4.201 4.350 0.005 0.000 0.194 140 E C 2.128 178.566 176.600 -0.270 0.000 0.989 140 E CA 1.166 57.443 56.400 -0.205 0.000 0.824 140 E CB 0.124 29.749 29.700 -0.124 0.000 0.756 140 E HN 0.392 nan 8.360 nan 0.000 0.477 141 S N 0.545 116.028 115.700 -0.361 0.000 2.387 141 S HA 0.022 4.495 4.470 0.005 0.000 0.226 141 S C 1.105 175.373 174.600 -0.552 0.000 1.026 141 S CA -0.036 57.953 58.200 -0.352 0.000 0.972 141 S CB -0.151 62.912 63.200 -0.229 0.000 0.814 141 S HN 0.240 nan 8.310 nan 0.000 0.477 142 L N 4.084 124.833 121.223 -0.792 0.000 2.700 142 L HA 0.028 4.371 4.340 0.005 0.000 0.276 142 L C -1.972 174.569 176.870 -0.548 0.000 1.200 142 L CA -0.722 53.580 54.840 -0.897 0.000 0.951 142 L CB -0.299 41.304 42.059 -0.760 0.000 1.226 142 L HN 0.087 nan 8.230 nan 0.000 0.489 143 P HA 0.098 nan 4.420 nan 0.000 0.218 143 P C -0.563 176.671 177.300 -0.110 0.000 1.793 143 P CA -0.128 62.837 63.100 -0.225 0.000 0.941 143 P CB 0.038 31.663 31.700 -0.125 0.000 1.919 144 C N 0.709 119.899 119.300 -0.183 0.000 2.924 144 C HA 0.272 4.735 4.460 0.005 0.000 0.400 144 C C 1.836 176.724 174.990 -0.170 0.000 1.032 144 C CA -0.080 58.866 59.018 -0.120 0.000 1.236 144 C CB 0.351 28.025 27.740 -0.109 0.000 1.660 144 C HN 0.292 nan 8.230 nan 0.000 0.510 145 T N 3.968 118.427 114.554 -0.159 0.000 2.622 145 T HA -0.203 4.150 4.350 0.005 0.000 0.266 145 T C 2.025 176.542 174.700 -0.305 0.000 1.047 145 T CA 2.259 64.202 62.100 -0.262 0.000 1.159 145 T CB -0.243 68.513 68.868 -0.186 0.000 0.863 145 T HN 0.909 nan 8.240 nan 0.000 0.422 146 R N 0.907 121.334 120.500 -0.122 0.000 2.105 146 R HA -0.089 4.254 4.340 0.005 0.000 0.239 146 R C 2.448 178.760 176.300 0.019 0.000 1.135 146 R CA 1.855 57.928 56.100 -0.044 0.000 0.967 146 R CB -1.504 28.846 30.300 0.084 0.000 0.861 146 R HN 0.388 nan 8.270 nan 0.000 0.442 147 C N 1.331 120.641 119.300 0.018 0.000 2.432 147 C HA -0.061 4.402 4.460 0.005 0.000 0.277 147 C C 2.760 177.751 174.990 0.003 0.000 1.249 147 C CA 0.866 59.905 59.018 0.035 0.000 1.725 147 C CB -0.995 26.680 27.740 -0.109 0.000 2.028 147 C HN 0.584 nan 8.230 nan 0.000 0.477 148 Q N -0.316 119.412 119.800 -0.120 0.000 2.124 148 Q HA -0.195 4.148 4.340 0.005 0.000 0.202 148 Q C 1.893 177.961 176.000 0.113 0.000 0.977 148 Q CA 1.651 57.397 55.803 -0.095 0.000 0.850 148 Q CB -0.281 28.359 28.738 -0.163 0.000 0.901 148 Q HN 0.809 nan 8.270 nan 0.000 0.429 149 H N -1.287 117.806 119.070 0.039 0.000 2.357 149 H HA -0.098 4.461 4.556 0.005 0.000 0.301 149 H C 1.831 177.194 175.328 0.059 0.000 1.082 149 H CA 1.143 57.207 56.048 0.027 0.000 1.342 149 H CB 0.100 29.785 29.762 -0.128 0.000 1.389 149 H HN 0.390 nan 8.280 nan 0.000 0.511 150 H N -0.166 119.065 119.070 0.268 0.000 2.357 150 H HA -0.051 4.508 4.556 0.005 0.000 0.301 150 H C 2.425 177.929 175.328 0.294 0.000 1.082 150 H CA 0.730 56.927 56.048 0.248 0.000 1.342 150 H CB 0.042 29.926 29.762 0.204 0.000 1.389 150 H HN 0.380 nan 8.280 nan 0.000 0.511 151 A N 0.570 123.612 122.820 0.369 0.000 1.940 151 A HA -0.208 4.115 4.320 0.005 0.000 0.219 151 A C 2.048 179.702 177.584 0.118 0.000 1.176 151 A CA 1.501 53.690 52.037 0.253 0.000 0.631 151 A CB -0.992 18.075 19.000 0.111 0.000 0.814 151 A HN 0.404 nan 8.150 nan 0.000 0.446 152 F N 0.226 120.271 119.950 0.158 0.000 2.163 152 F HA -0.133 4.397 4.527 0.005 0.000 0.297 152 F C 2.825 178.699 175.800 0.123 0.000 1.094 152 F CA 1.385 59.454 58.000 0.115 0.000 1.290 152 F CB -0.007 39.046 39.000 0.089 0.000 1.017 152 F HN 0.165 nan 8.300 nan 0.000 0.483 153 S N -0.883 115.029 115.700 0.354 0.000 2.382 153 S HA -0.249 4.224 4.470 0.005 0.000 0.228 153 S C 1.691 176.425 174.600 0.223 0.000 1.027 153 S CA 1.129 59.476 58.200 0.244 0.000 0.991 153 S CB -0.578 62.759 63.200 0.228 0.000 0.823 153 S HN 0.451 nan 8.310 nan 0.000 0.469 154 Y N 1.692 122.084 120.300 0.153 0.000 2.163 154 Y HA -0.084 4.469 4.550 0.005 0.000 0.288 154 Y C 2.118 178.071 175.900 0.089 0.000 1.136 154 Y CA 1.146 59.301 58.100 0.091 0.000 1.147 154 Y CB -0.377 38.103 38.460 0.034 0.000 0.987 154 Y HN 0.188 nan 8.280 nan 0.000 0.509 155 L N 0.095 121.466 121.223 0.247 0.000 2.046 155 L HA -0.166 4.177 4.340 0.005 0.000 0.208 155 L C 2.533 179.494 176.870 0.153 0.000 1.077 155 L CA 2.700 57.691 54.840 0.253 0.000 0.747 155 L CB -1.336 40.828 42.059 0.175 0.000 0.896 155 L HN 0.495 nan 8.230 nan 0.000 0.432 156 T N -3.715 110.927 114.554 0.147 0.000 2.904 156 T HA -0.154 4.199 4.350 0.005 0.000 0.267 156 T C 1.824 176.551 174.700 0.044 0.000 1.059 156 T CA 1.305 63.464 62.100 0.099 0.000 1.137 156 T CB -0.378 68.551 68.868 0.102 0.000 0.879 156 T HN 0.377 nan 8.240 nan 0.000 0.467 157 K N 1.259 121.663 120.400 0.006 0.000 2.365 157 K HA 0.154 4.477 4.320 0.005 0.000 0.197 157 K C 0.244 176.788 176.600 -0.095 0.000 1.042 157 K CA 0.396 56.656 56.287 -0.045 0.000 0.987 157 K CB 0.204 32.666 32.500 -0.064 0.000 0.779 157 K HN 0.320 nan 8.250 nan 0.000 0.484 158 N N 1.673 120.300 118.700 -0.122 0.000 2.762 158 N HA 0.218 4.961 4.740 0.005 0.000 0.252 158 N C -2.939 172.712 175.510 0.235 0.000 1.269 158 N CA -1.268 51.748 53.050 -0.057 0.000 0.799 158 N CB 1.489 39.708 38.487 -0.446 0.000 1.173 158 N HN -0.116 nan 8.380 nan 0.000 0.516 159 P HA -0.055 nan 4.420 nan 0.000 0.266 159 P C 0.409 177.726 177.300 0.029 0.000 1.186 159 P CA 0.187 63.334 63.100 0.078 0.000 0.767 159 P CB 0.856 32.585 31.700 0.048 0.000 0.820 160 L N 2.078 123.120 121.223 -0.301 0.000 2.490 160 L HA 0.113 4.456 4.340 0.005 0.000 0.274 160 L C 0.840 177.495 176.870 -0.359 0.000 1.201 160 L CA 0.428 54.823 54.840 -0.742 0.000 0.869 160 L CB -0.104 41.454 42.059 -0.835 0.000 1.123 160 L HN 0.440 nan 8.230 nan 0.000 0.484 161 T N 1.603 115.997 114.554 -0.266 0.000 2.853 161 T HA 0.514 4.867 4.350 0.005 0.000 0.317 161 T C 0.191 174.789 174.700 -0.170 0.000 1.059 161 T CA -0.653 61.416 62.100 -0.052 0.000 0.954 161 T CB 0.333 69.315 68.868 0.189 0.000 0.994 161 T HN 0.441 nan 8.240 nan 0.000 0.479 162 L N 2.545 123.626 121.223 -0.237 0.000 3.141 162 L HA 0.357 4.700 4.340 0.005 0.000 0.267 162 L C 1.339 178.205 176.870 -0.007 0.000 1.281 162 L CA -0.574 54.098 54.840 -0.279 0.000 1.037 162 L CB -0.238 41.527 42.059 -0.490 0.000 1.407 162 L HN 0.461 nan 8.230 nan 0.000 0.566 163 N N 2.019 120.723 118.700 0.006 0.000 2.381 163 N HA -0.081 4.662 4.740 0.005 0.000 0.182 163 N C 0.089 175.647 175.510 0.080 0.000 1.025 163 N CA 0.682 53.736 53.050 0.008 0.000 0.888 163 N CB -0.101 38.387 38.487 0.002 0.000 0.965 163 N HN 0.652 nan 8.380 nan 0.000 0.438 164 N N -3.374 115.440 118.700 0.190 0.000 3.356 164 N HA 0.068 4.811 4.740 0.005 0.000 0.246 164 N C 0.186 175.930 175.510 0.389 0.000 1.480 164 N CA -0.457 52.733 53.050 0.234 0.000 0.877 164 N CB 0.465 39.024 38.487 0.121 0.000 1.431 164 N HN -0.269 nan 8.380 nan 0.000 0.500 165 S N -0.663 115.254 115.700 0.362 0.000 2.353 165 S HA -0.239 4.234 4.470 0.005 0.000 0.222 165 S C 1.237 176.018 174.600 0.303 0.000 1.035 165 S CA 2.045 60.476 58.200 0.386 0.000 1.025 165 S CB -0.571 62.762 63.200 0.222 0.000 0.902 165 S HN 0.641 nan 8.310 nan 0.000 0.440 166 E N -0.294 120.056 120.200 0.249 0.000 2.268 166 E HA -0.148 4.205 4.350 0.005 0.000 0.195 166 E C 1.379 178.165 176.600 0.310 0.000 0.995 166 E CA 1.153 57.727 56.400 0.291 0.000 0.836 166 E CB -0.150 29.716 29.700 0.278 0.000 0.763 166 E HN 0.533 nan 8.360 nan 0.000 0.491 167 D N -0.474 120.084 120.400 0.264 0.000 2.117 167 D HA -0.142 4.501 4.640 0.005 0.000 0.198 167 D C 1.358 177.896 176.300 0.396 0.000 0.982 167 D CA 0.733 54.889 54.000 0.259 0.000 0.828 167 D CB -0.105 40.800 40.800 0.174 0.000 0.967 167 D HN 0.166 nan 8.370 nan 0.000 0.464 168 F N 1.554 121.588 119.950 0.140 0.000 2.146 168 F HA -0.061 4.468 4.527 0.004 0.000 0.298 168 F C 2.045 177.980 175.800 0.225 0.000 1.096 168 F CA 1.247 59.291 58.000 0.073 0.000 1.275 168 F CB -0.669 38.209 39.000 -0.205 0.000 1.008 168 F HN 0.007 nan 8.300 nan 0.000 0.480 169 Q N -1.293 118.704 119.800 0.328 0.000 2.061 169 Q HA -0.288 4.055 4.340 0.005 0.000 0.204 169 Q C 2.142 178.326 176.000 0.307 0.000 0.984 169 Q CA 2.193 58.136 55.803 0.234 0.000 0.846 169 Q CB -0.841 28.062 28.738 0.276 0.000 0.902 169 Q HN 0.541 nan 8.270 nan 0.000 0.421 170 Y N 0.042 120.507 120.300 0.275 0.000 2.128 170 Y HA -0.311 4.242 4.550 0.005 0.000 0.284 170 Y C 1.957 178.048 175.900 0.319 0.000 1.154 170 Y CA 1.863 60.051 58.100 0.146 0.000 1.149 170 Y CB -0.675 37.719 38.460 -0.110 0.000 0.976 170 Y HN 0.240 nan 8.280 nan 0.000 0.505 171 W N 1.353 122.707 121.300 0.090 0.000 2.318 171 W HA -0.288 4.375 4.660 0.005 0.000 0.313 171 W C 2.733 179.353 176.519 0.168 0.000 1.221 171 W CA 3.505 60.910 57.345 0.100 0.000 1.266 171 W CB -0.670 28.955 29.460 0.274 0.000 1.150 171 W HN 0.298 nan 8.180 nan 0.000 0.496 172 T N -2.364 112.500 114.554 0.516 0.000 2.904 172 T HA -0.267 4.086 4.350 0.005 0.000 0.267 172 T C 1.742 176.611 174.700 0.282 0.000 1.059 172 T CA 1.240 63.595 62.100 0.426 0.000 1.137 172 T CB -1.123 67.963 68.868 0.363 0.000 0.879 172 T HN 0.266 nan 8.240 nan 0.000 0.467 173 F N 2.761 122.698 119.950 -0.021 0.000 2.102 173 F HA 0.168 4.697 4.527 0.005 0.000 0.298 173 F C 2.559 178.205 175.800 -0.257 0.000 1.105 173 F CA 1.032 58.917 58.000 -0.192 0.000 1.239 173 F CB -0.816 37.993 39.000 -0.319 0.000 0.991 173 F HN 0.262 nan 8.300 nan 0.000 0.474 174 A N 0.242 122.805 122.820 -0.429 0.000 1.898 174 A HA -0.155 4.168 4.320 0.005 0.000 0.216 174 A C 2.126 179.467 177.584 -0.405 0.000 1.181 174 A CA 1.423 53.153 52.037 -0.511 0.000 0.620 174 A CB -1.582 17.113 19.000 -0.507 0.000 0.819 174 A HN 0.555 nan 8.150 nan 0.000 0.442 175 F N 0.422 119.961 119.950 -0.685 0.000 2.102 175 F HA -0.191 4.339 4.527 0.005 0.000 0.298 175 F C 2.095 177.583 175.800 -0.520 0.000 1.105 175 F CA 2.014 59.416 58.000 -0.996 0.000 1.239 175 F CB -1.156 37.185 39.000 -1.099 0.000 0.991 175 F HN 0.532 nan 8.300 nan 0.000 0.474 176 H N -0.522 118.126 119.070 -0.702 0.000 2.352 176 H HA -0.168 4.391 4.556 0.005 0.000 0.299 176 H C 1.997 176.850 175.328 -0.792 0.000 1.097 176 H CA 1.367 56.756 56.048 -1.099 0.000 1.311 176 H CB -0.050 29.094 29.762 -1.030 0.000 1.377 176 H HN 0.179 nan 8.280 nan 0.000 0.504 177 N N 0.450 118.818 118.700 -0.553 0.000 2.309 177 N HA -0.170 4.573 4.740 0.005 0.000 0.182 177 N C 1.732 177.052 175.510 -0.316 0.000 1.018 177 N CA 0.636 53.389 53.050 -0.494 0.000 0.876 177 N CB -0.460 37.654 38.487 -0.621 0.000 0.972 177 N HN 0.524 nan 8.380 nan 0.000 0.434 178 N N 1.044 119.571 118.700 -0.289 0.000 2.188 178 N HA -0.093 4.650 4.740 0.005 0.000 0.184 178 N C 1.485 176.905 175.510 -0.149 0.000 1.018 178 N CA 0.857 53.818 53.050 -0.148 0.000 0.858 178 N CB 0.005 38.461 38.487 -0.051 0.000 0.989 178 N HN -0.022 nan 8.380 nan 0.000 0.426 179 V N 1.769 121.545 119.914 -0.230 0.000 2.379 179 V HA -0.137 3.986 4.120 0.005 0.000 0.245 179 V C 2.124 178.151 176.094 -0.113 0.000 1.044 179 V CA 1.254 63.463 62.300 -0.151 0.000 1.036 179 V CB -0.705 31.052 31.823 -0.109 0.000 0.664 179 V HN 0.317 nan 8.190 nan 0.000 0.453 180 N N 0.999 119.608 118.700 -0.151 0.000 2.036 180 N HA -0.207 4.536 4.740 0.005 0.000 0.195 180 N C 1.788 177.234 175.510 -0.107 0.000 1.037 180 N CA 1.931 54.901 53.050 -0.134 0.000 0.855 180 N CB -0.752 37.607 38.487 -0.214 0.000 1.033 180 N HN 0.515 nan 8.380 nan 0.000 0.423 181 N N 1.175 119.805 118.700 -0.116 0.000 2.104 181 N HA -0.149 4.594 4.740 0.005 0.000 0.190 181 N C 1.675 177.149 175.510 -0.061 0.000 1.024 181 N CA 1.088 54.090 53.050 -0.080 0.000 0.853 181 N CB -0.113 38.332 38.487 -0.071 0.000 1.008 181 N HN 0.237 nan 8.380 nan 0.000 0.424 182 R N -0.173 120.286 120.500 -0.069 0.000 2.115 182 R HA 0.053 4.396 4.340 0.005 0.000 0.230 182 R C 1.346 177.613 176.300 -0.056 0.000 1.111 182 R CA 0.933 56.992 56.100 -0.068 0.000 0.976 182 R CB -0.099 30.131 30.300 -0.116 0.000 0.870 182 R HN 0.295 nan 8.270 nan 0.000 0.445 183 L N 0.714 121.907 121.223 -0.051 0.000 2.611 183 L HA 0.107 4.450 4.340 0.005 0.000 0.229 183 L C 0.230 177.084 176.870 -0.027 0.000 1.137 183 L CA -0.075 54.748 54.840 -0.030 0.000 0.901 183 L CB -0.338 41.712 42.059 -0.015 0.000 1.098 183 L HN 0.320 nan 8.230 nan 0.000 0.456 184 N N 1.132 119.811 118.700 -0.035 0.000 2.735 184 N HA -0.205 4.538 4.740 0.005 0.000 0.248 184 N C -0.193 175.295 175.510 -0.036 0.000 1.083 184 N CA 0.831 53.862 53.050 -0.032 0.000 0.703 184 N CB -0.659 37.816 38.487 -0.020 0.000 1.005 184 N HN 0.381 nan 8.380 nan 0.000 0.550 185 K N 0.274 120.644 120.400 -0.050 0.000 2.132 185 K HA 0.262 4.585 4.320 0.005 0.000 0.241 185 K C 0.238 176.792 176.600 -0.075 0.000 1.000 185 K CA -0.916 55.337 56.287 -0.057 0.000 0.911 185 K CB 0.832 33.296 32.500 -0.060 0.000 1.093 185 K HN 0.136 nan 8.250 nan 0.000 0.460 186 K N 1.931 122.285 120.400 -0.078 0.000 2.484 186 K HA 0.019 4.342 4.320 0.005 0.000 0.280 186 K C -0.658 175.869 176.600 -0.121 0.000 1.013 186 K CA 0.134 56.372 56.287 -0.082 0.000 1.029 186 K CB 0.180 32.637 32.500 -0.071 0.000 0.902 186 K HN 0.408 nan 8.250 nan 0.000 0.481 187 I N 7.670 128.176 120.570 -0.105 0.000 2.301 187 I HA 0.138 4.311 4.170 0.005 0.000 0.292 187 I C 0.565 176.626 176.117 -0.094 0.000 1.046 187 I CA -0.629 60.588 61.300 -0.138 0.000 1.282 187 I CB 0.371 38.309 38.000 -0.104 0.000 1.409 187 I HN 0.527 nan 8.210 nan 0.000 0.484 188 I N 3.455 123.955 120.570 -0.118 0.000 2.612 188 I HA 0.450 4.623 4.170 0.005 0.000 0.295 188 I C 0.720 176.953 176.117 0.192 0.000 1.011 188 I CA -0.311 60.996 61.300 0.012 0.000 1.326 188 I CB 1.337 39.344 38.000 0.012 0.000 1.427 188 I HN 0.575 nan 8.210 nan 0.000 0.537 189 S N 4.908 120.745 115.700 0.229 0.000 2.632 189 S HA 0.071 4.544 4.470 0.005 0.000 0.267 189 S C 0.723 175.591 174.600 0.446 0.000 1.276 189 S CA -0.686 57.713 58.200 0.331 0.000 0.998 189 S CB 0.998 64.312 63.200 0.190 0.000 0.953 189 S HN 1.047 nan 8.310 nan 0.000 0.547 190 W N 1.664 123.042 121.300 0.130 0.000 2.338 190 W HA -0.222 4.441 4.660 0.005 0.000 0.304 190 W C 2.272 178.774 176.519 -0.029 0.000 1.212 190 W CA 1.855 59.069 57.345 -0.219 0.000 1.264 190 W CB -0.596 28.719 29.460 -0.242 0.000 1.142 190 W HN 0.954 nan 8.180 nan 0.000 0.512 191 S N -0.135 115.606 115.700 0.068 0.000 2.399 191 S HA -0.293 4.180 4.470 0.005 0.000 0.231 191 S C 1.660 176.200 174.600 -0.099 0.000 1.022 191 S CA 1.638 59.799 58.200 -0.065 0.000 0.983 191 S CB -0.676 62.533 63.200 0.015 0.000 0.803 191 S HN 0.516 nan 8.310 nan 0.000 0.480 192 E N -0.241 119.952 120.200 -0.012 0.000 2.152 192 E HA -0.136 4.217 4.350 0.005 0.000 0.192 192 E C 1.849 178.413 176.600 -0.061 0.000 0.983 192 E CA 0.877 57.261 56.400 -0.027 0.000 0.818 192 E CB -0.305 29.408 29.700 0.022 0.000 0.758 192 E HN 0.763 nan 8.360 nan 0.000 0.467 193 Y N 1.681 121.892 120.300 -0.148 0.000 2.114 193 Y HA -0.200 4.353 4.550 0.005 0.000 0.284 193 Y C 1.837 177.565 175.900 -0.286 0.000 1.143 193 Y CA 1.903 59.888 58.100 -0.192 0.000 1.135 193 Y CB -0.082 38.156 38.460 -0.370 0.000 0.980 193 Y HN -0.144 nan 8.280 nan 0.000 0.499 194 K N 0.084 120.094 120.400 -0.650 0.000 2.103 194 K HA -0.181 4.142 4.320 0.005 0.000 0.207 194 K C 1.753 178.106 176.600 -0.412 0.000 1.048 194 K CA 1.391 57.291 56.287 -0.644 0.000 0.930 194 K CB -0.270 31.915 32.500 -0.526 0.000 0.716 194 K HN 0.426 nan 8.250 nan 0.000 0.444 195 N N 1.277 119.800 118.700 -0.296 0.000 2.084 195 N HA -0.114 4.629 4.740 0.005 0.000 0.190 195 N C 1.935 177.296 175.510 -0.248 0.000 1.030 195 N CA 1.095 54.015 53.050 -0.218 0.000 0.849 195 N CB -0.287 38.107 38.487 -0.154 0.000 1.012 195 N HN 0.175 nan 8.380 nan 0.000 0.423 196 I N -0.327 120.072 120.570 -0.284 0.000 2.208 196 I HA -0.266 3.907 4.170 0.005 0.000 0.245 196 I C 0.874 176.669 176.117 -0.537 0.000 1.097 196 I CA 1.355 62.438 61.300 -0.363 0.000 1.363 196 I CB -0.188 37.617 38.000 -0.325 0.000 1.051 196 I HN 0.104 nan 8.210 nan 0.000 0.413 197 Y N 0.057 120.076 120.300 -0.469 0.000 2.607 197 Y HA 0.099 4.652 4.550 0.005 0.000 0.266 197 Y C 1.943 177.638 175.900 -0.342 0.000 1.178 197 Y CA -0.241 57.609 58.100 -0.418 0.000 1.226 197 Y CB -0.186 37.922 38.460 -0.587 0.000 1.144 197 Y HN 0.142 nan 8.280 nan 0.000 0.528 198 E N 0.694 120.767 120.200 -0.213 0.000 2.097 198 E HA -0.317 4.036 4.350 0.005 0.000 0.196 198 E C 1.393 177.931 176.600 -0.104 0.000 1.000 198 E CA 1.996 58.299 56.400 -0.163 0.000 0.804 198 E CB 0.182 29.791 29.700 -0.152 0.000 0.740 198 E HN 0.581 nan 8.360 nan 0.000 0.454 199 Q N -0.181 119.562 119.800 -0.094 0.000 2.119 199 Q HA -0.081 4.262 4.340 0.005 0.000 0.201 199 Q C 2.305 178.296 176.000 -0.013 0.000 0.972 199 Q CA 1.764 57.536 55.803 -0.051 0.000 0.847 199 Q CB 0.148 28.854 28.738 -0.052 0.000 0.903 199 Q HN 0.149 nan 8.270 nan 0.000 0.433 200 S N 0.308 116.000 115.700 -0.013 0.000 2.377 200 S HA 0.015 4.488 4.470 0.005 0.000 0.223 200 S C 1.101 175.680 174.600 -0.034 0.000 1.030 200 S CA 0.258 58.469 58.200 0.019 0.000 0.970 200 S CB -0.089 63.126 63.200 0.025 0.000 0.830 200 S HN 0.216 nan 8.310 nan 0.000 0.473 201 I N 0.000 120.528 120.570 -0.070 0.000 2.984 201 I HA 0.000 4.173 4.170 0.005 0.000 0.288 201 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 201 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494