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 3kry_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.866 175.900 -0.057 0.000 1.272 104 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 104 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 105 N N 1.889 120.537 118.700 -0.087 0.000 2.295 105 N HA 0.618 5.359 4.740 0.001 0.000 0.293 105 N C -0.556 174.863 175.510 -0.152 0.000 1.040 105 N CA -0.190 52.798 53.050 -0.103 0.000 0.840 105 N CB 2.713 41.133 38.487 -0.111 0.000 1.468 105 N HN 1.371 nan 8.380 nan 0.000 0.478 106 V N -0.364 119.485 119.914 -0.109 0.000 2.716 106 V HA 0.595 4.716 4.120 0.001 0.000 0.304 106 V C 0.247 176.291 176.094 -0.084 0.000 1.053 106 V CA -0.757 61.481 62.300 -0.103 0.000 0.984 106 V CB 0.390 32.200 31.823 -0.023 0.000 1.021 106 V HN 0.436 nan 8.190 nan 0.000 0.467 107 F N 3.664 123.604 119.950 -0.016 0.000 2.607 107 F HA 0.334 4.862 4.527 0.001 0.000 0.374 107 F C -1.304 174.481 175.800 -0.026 0.000 1.104 107 F CA -0.827 57.160 58.000 -0.021 0.000 1.296 107 F CB 0.295 39.280 39.000 -0.025 0.000 1.085 107 F HN 0.485 nan 8.300 nan 0.000 0.584 108 P HA 0.127 nan 4.420 nan 0.000 0.271 108 P C 0.251 177.578 177.300 0.045 0.000 1.216 108 P CA -0.373 62.774 63.100 0.077 0.000 0.776 108 P CB 0.933 32.662 31.700 0.048 0.000 0.881 109 R N 1.652 122.161 120.500 0.016 0.000 2.064 109 R HA -0.052 4.289 4.340 0.001 0.000 0.228 109 R C 0.739 177.020 176.300 -0.032 0.000 1.144 109 R CA 1.594 57.692 56.100 -0.003 0.000 0.932 109 R CB -0.667 29.629 30.300 -0.007 0.000 0.833 109 R HN 0.662 nan 8.270 nan 0.000 0.429 110 T N -0.407 114.118 114.554 -0.047 0.000 2.889 110 T HA 0.275 4.626 4.350 0.001 0.000 0.291 110 T C 0.208 174.851 174.700 -0.094 0.000 0.995 110 T CA -0.686 61.370 62.100 -0.073 0.000 1.092 110 T CB 0.841 69.658 68.868 -0.085 0.000 0.954 110 T HN 0.142 nan 8.240 nan 0.000 0.506 111 L N 4.760 125.915 121.223 -0.113 0.000 2.433 111 L HA 0.382 4.723 4.340 0.001 0.000 0.284 111 L C 0.554 177.313 176.870 -0.185 0.000 1.120 111 L CA -0.207 54.542 54.840 -0.153 0.000 0.879 111 L CB -0.517 41.447 42.059 -0.159 0.000 1.232 111 L HN 0.801 nan 8.230 nan 0.000 0.454 112 K N 1.580 121.865 120.400 -0.191 0.000 2.522 112 K HA 0.530 4.851 4.320 0.001 0.000 0.275 112 K C -1.609 174.924 176.600 -0.111 0.000 1.006 112 K CA -1.063 55.138 56.287 -0.143 0.000 0.890 112 K CB 1.008 33.390 32.500 -0.196 0.000 1.475 112 K HN 0.055 nan 8.250 nan 0.000 0.441 113 W N 0.700 122.166 121.300 0.276 0.000 2.272 113 W HA 0.292 4.953 4.660 0.001 0.000 0.318 113 W C 0.411 177.046 176.519 0.192 0.000 1.255 113 W CA -0.474 56.986 57.345 0.192 0.000 1.200 113 W CB 1.521 31.058 29.460 0.128 0.000 1.170 113 W HN 0.572 nan 8.180 nan 0.000 0.549 114 S N 1.811 117.711 115.700 0.334 0.000 2.622 114 S HA 0.065 4.535 4.470 0.001 0.000 0.236 114 S C -0.091 174.614 174.600 0.176 0.000 0.956 114 S CA -0.408 57.919 58.200 0.211 0.000 0.971 114 S CB -0.600 62.680 63.200 0.133 0.000 0.782 114 S HN 0.401 nan 8.310 nan 0.000 0.468 115 K N -0.483 120.035 120.400 0.198 0.000 2.469 115 K HA 0.485 4.806 4.320 0.001 0.000 0.254 115 K C 0.043 176.648 176.600 0.008 0.000 0.939 115 K CA -0.898 55.434 56.287 0.076 0.000 0.812 115 K CB 0.976 33.493 32.500 0.027 0.000 1.301 115 K HN -0.174 nan 8.250 nan 0.000 0.433 116 M N 0.582 120.146 119.600 -0.060 0.000 2.476 116 M HA 0.109 4.590 4.480 0.001 0.000 0.262 116 M C -0.253 175.863 176.300 -0.306 0.000 1.111 116 M CA 0.499 55.706 55.300 -0.155 0.000 1.127 116 M CB -0.759 31.786 32.600 -0.092 0.000 1.376 116 M HN 0.562 nan 8.290 nan 0.000 0.465 117 N N 1.507 120.050 118.700 -0.262 0.000 2.437 117 N HA 0.488 5.229 4.740 0.001 0.000 0.259 117 N C -0.976 174.308 175.510 -0.377 0.000 0.983 117 N CA -0.025 52.837 53.050 -0.313 0.000 0.937 117 N CB 1.950 40.320 38.487 -0.194 0.000 1.122 117 N HN 0.170 nan 8.380 nan 0.000 0.499 118 L N 0.961 121.876 121.223 -0.513 0.000 2.370 118 L HA 0.525 4.866 4.340 0.001 0.000 0.266 118 L C 0.513 177.181 176.870 -0.337 0.000 1.002 118 L CA -0.887 53.637 54.840 -0.527 0.000 0.818 118 L CB 2.203 43.819 42.059 -0.738 0.000 1.325 118 L HN 0.437 nan 8.230 nan 0.000 0.418 119 T N -1.659 112.727 114.554 -0.280 0.000 2.888 119 T HA 0.688 5.039 4.350 0.001 0.000 0.284 119 T C -0.811 173.805 174.700 -0.140 0.000 1.017 119 T CA -0.623 61.355 62.100 -0.203 0.000 1.022 119 T CB 1.547 70.304 68.868 -0.184 0.000 1.013 119 T HN 0.488 nan 8.240 nan 0.000 0.465 120 Y N -0.316 119.826 120.300 -0.262 0.000 2.545 120 Y HA 0.815 5.366 4.550 0.001 0.000 0.348 120 Y C -0.498 175.320 175.900 -0.138 0.000 1.002 120 Y CA -1.580 56.382 58.100 -0.230 0.000 1.039 120 Y CB 1.794 40.050 38.460 -0.341 0.000 1.271 120 Y HN 0.921 nan 8.280 nan 0.000 0.467 121 R N 3.510 124.013 120.500 0.005 0.000 2.532 121 R HA 0.564 4.905 4.340 0.001 0.000 0.297 121 R C -1.826 174.498 176.300 0.040 0.000 0.984 121 R CA -0.734 55.340 56.100 -0.042 0.000 0.884 121 R CB 1.272 31.552 30.300 -0.034 0.000 1.182 121 R HN 0.972 nan 8.270 nan 0.000 0.442 122 I N 5.921 126.512 120.570 0.036 0.000 2.294 122 I HA 0.047 4.218 4.170 0.001 0.000 0.295 122 I C 1.258 177.372 176.117 -0.005 0.000 1.098 122 I CA -0.322 60.974 61.300 -0.007 0.000 1.277 122 I CB 1.404 39.373 38.000 -0.051 0.000 1.434 122 I HN 0.543 nan 8.210 nan 0.000 0.498 123 V N 6.218 126.144 119.914 0.020 0.000 2.427 123 V HA -0.139 3.982 4.120 0.001 0.000 0.248 123 V C 0.879 177.043 176.094 0.116 0.000 1.051 123 V CA 1.535 63.875 62.300 0.068 0.000 1.048 123 V CB -0.986 30.874 31.823 0.061 0.000 0.666 123 V HN 1.000 nan 8.190 nan 0.000 0.456 124 N N -2.446 116.316 118.700 0.104 0.000 3.106 124 N HA 0.353 5.094 4.740 0.001 0.000 0.253 124 N C -1.998 173.584 175.510 0.119 0.000 1.506 124 N CA -0.769 52.401 53.050 0.201 0.000 0.876 124 N CB 1.587 40.190 38.487 0.194 0.000 1.452 124 N HN -0.008 nan 8.380 nan 0.000 0.542 125 Y N -0.180 120.121 120.300 0.002 0.000 2.457 125 Y HA 0.349 4.900 4.550 0.001 0.000 0.343 125 Y C 0.429 176.016 175.900 -0.521 0.000 0.994 125 Y CA -0.602 57.329 58.100 -0.282 0.000 1.031 125 Y CB 2.226 40.431 38.460 -0.425 0.000 1.246 125 Y HN 0.588 nan 8.280 nan 0.000 0.449 126 T N 3.559 117.497 114.554 -1.026 0.000 2.926 126 T HA 0.111 4.462 4.350 0.001 0.000 0.307 126 T C -1.692 172.840 174.700 -0.280 0.000 1.059 126 T CA -1.237 60.389 62.100 -0.791 0.000 1.122 126 T CB 0.683 68.948 68.868 -1.003 0.000 0.972 126 T HN 0.454 nan 8.240 nan 0.000 0.545 127 P HA 0.026 nan 4.420 nan 0.000 0.221 127 P C 0.810 178.089 177.300 -0.035 0.000 1.150 127 P CA 0.653 63.725 63.100 -0.047 0.000 0.800 127 P CB 0.166 31.859 31.700 -0.012 0.000 0.787 128 D N -1.331 119.050 120.400 -0.033 0.000 2.277 128 D HA 0.035 4.676 4.640 0.001 0.000 0.208 128 D C 0.952 177.250 176.300 -0.005 0.000 0.962 128 D CA 1.045 55.046 54.000 0.001 0.000 0.865 128 D CB 0.031 40.864 40.800 0.055 0.000 0.939 128 D HN 0.265 nan 8.370 nan 0.000 0.510 129 M N -0.552 119.030 119.600 -0.030 0.000 2.619 129 M HA 0.210 4.691 4.480 0.001 0.000 0.297 129 M C 0.100 176.400 176.300 0.001 0.000 1.229 129 M CA -0.763 54.526 55.300 -0.019 0.000 0.860 129 M CB 2.582 35.159 32.600 -0.039 0.000 1.741 129 M HN -0.260 nan 8.290 nan 0.000 0.462 130 T N -3.247 111.322 114.554 0.025 0.000 2.813 130 T HA 0.211 4.562 4.350 0.001 0.000 0.297 130 T C 0.963 175.733 174.700 0.118 0.000 1.036 130 T CA -0.167 61.974 62.100 0.069 0.000 1.044 130 T CB 0.455 69.347 68.868 0.039 0.000 0.993 130 T HN 0.670 nan 8.240 nan 0.000 0.535 131 H N 0.356 119.371 119.070 -0.091 0.000 2.319 131 H HA -0.135 4.422 4.556 0.001 0.000 0.297 131 H C 2.593 177.960 175.328 0.066 0.000 1.097 131 H CA 1.744 57.716 56.048 -0.126 0.000 1.285 131 H CB -0.216 29.328 29.762 -0.363 0.000 1.368 131 H HN 0.726 nan 8.280 nan 0.000 0.495 132 S N 0.316 116.108 115.700 0.154 0.000 2.368 132 S HA -0.170 4.300 4.470 0.001 0.000 0.225 132 S C 1.971 176.617 174.600 0.076 0.000 1.030 132 S CA 1.368 59.633 58.200 0.108 0.000 0.999 132 S CB -0.086 63.151 63.200 0.061 0.000 0.844 132 S HN 0.435 nan 8.310 nan 0.000 0.459 133 E N -0.060 120.168 120.200 0.047 0.000 2.058 133 E HA -0.111 4.239 4.350 0.001 0.000 0.194 133 E C 2.157 178.721 176.600 -0.060 0.000 0.997 133 E CA 1.528 57.927 56.400 -0.001 0.000 0.801 133 E CB -0.224 29.471 29.700 -0.008 0.000 0.746 133 E HN 0.393 nan 8.360 nan 0.000 0.450 134 V N 1.371 121.244 119.914 -0.068 0.000 2.295 134 V HA -0.264 3.857 4.120 0.001 0.000 0.246 134 V C 1.978 177.921 176.094 -0.251 0.000 1.049 134 V CA 1.986 64.119 62.300 -0.279 0.000 1.024 134 V CB -0.467 31.261 31.823 -0.159 0.000 0.648 134 V HN 0.239 nan 8.190 nan 0.000 0.447 135 E N -0.266 119.980 120.200 0.078 0.000 2.110 135 E HA -0.235 4.116 4.350 0.001 0.000 0.193 135 E C 2.258 178.956 176.600 0.163 0.000 0.988 135 E CA 1.134 57.661 56.400 0.212 0.000 0.804 135 E CB -0.115 29.741 29.700 0.259 0.000 0.745 135 E HN 0.373 nan 8.360 nan 0.000 0.458 136 K N 0.503 120.946 120.400 0.073 0.000 2.062 136 K HA 0.010 4.331 4.320 0.001 0.000 0.205 136 K C 1.853 178.463 176.600 0.017 0.000 1.051 136 K CA 1.123 57.441 56.287 0.052 0.000 0.941 136 K CB -0.567 31.943 32.500 0.016 0.000 0.719 136 K HN 0.116 nan 8.250 nan 0.000 0.440 137 A N 0.277 123.058 122.820 -0.065 0.000 1.883 137 A HA -0.147 4.173 4.320 0.001 0.000 0.217 137 A C 1.963 179.595 177.584 0.081 0.000 1.186 137 A CA 1.468 53.464 52.037 -0.068 0.000 0.624 137 A CB -0.735 18.125 19.000 -0.233 0.000 0.822 137 A HN 0.199 nan 8.150 nan 0.000 0.444 138 F N 0.028 120.016 119.950 0.063 0.000 2.146 138 F HA -0.041 4.487 4.527 0.001 0.000 0.298 138 F C 2.202 178.088 175.800 0.144 0.000 1.096 138 F CA 1.259 59.305 58.000 0.078 0.000 1.275 138 F CB -0.755 38.308 39.000 0.105 0.000 1.008 138 F HN 0.232 nan 8.300 nan 0.000 0.480 139 K N 0.680 121.301 120.400 0.368 0.000 2.063 139 K HA -0.230 4.091 4.320 0.001 0.000 0.208 139 K C 2.254 179.005 176.600 0.251 0.000 1.048 139 K CA 1.610 58.093 56.287 0.327 0.000 0.928 139 K CB -0.143 32.517 32.500 0.268 0.000 0.713 139 K HN 0.105 nan 8.250 nan 0.000 0.442 140 K N -0.186 120.315 120.400 0.168 0.000 2.097 140 K HA -0.093 4.228 4.320 0.001 0.000 0.205 140 K C 1.895 178.674 176.600 0.299 0.000 1.050 140 K CA 1.091 57.435 56.287 0.094 0.000 0.938 140 K CB -0.095 32.264 32.500 -0.235 0.000 0.718 140 K HN 0.236 nan 8.250 nan 0.000 0.442 141 A N 0.284 123.330 122.820 0.376 0.000 1.930 141 A HA -0.106 4.215 4.320 0.001 0.000 0.217 141 A C 1.794 179.477 177.584 0.165 0.000 1.175 141 A CA 1.114 53.285 52.037 0.222 0.000 0.627 141 A CB -0.589 18.386 19.000 -0.042 0.000 0.815 141 A HN 0.304 nan 8.150 nan 0.000 0.443 142 F N -0.064 120.002 119.950 0.192 0.000 2.206 142 F HA 0.008 4.536 4.527 0.001 0.000 0.298 142 F C 2.166 178.009 175.800 0.071 0.000 1.090 142 F CA 1.504 59.425 58.000 -0.131 0.000 1.323 142 F CB -0.219 38.361 39.000 -0.699 0.000 1.028 142 F HN 0.178 nan 8.300 nan 0.000 0.492 143 K N 0.391 120.971 120.400 0.299 0.000 2.209 143 K HA -0.124 4.197 4.320 0.001 0.000 0.204 143 K C 1.998 178.705 176.600 0.179 0.000 1.048 143 K CA 0.906 57.343 56.287 0.250 0.000 0.940 143 K CB -0.190 32.424 32.500 0.189 0.000 0.729 143 K HN 0.076 nan 8.250 nan 0.000 0.451 144 V N 0.229 120.198 119.914 0.091 0.000 2.282 144 V HA -0.275 3.846 4.120 0.001 0.000 0.249 144 V C 1.614 177.573 176.094 -0.225 0.000 1.057 144 V CA 2.192 64.412 62.300 -0.135 0.000 1.032 144 V CB -0.489 31.081 31.823 -0.421 0.000 0.645 144 V HN 0.493 nan 8.190 nan 0.000 0.447 145 W N -0.199 121.237 121.300 0.226 0.000 2.576 145 W HA -0.003 4.658 4.660 0.002 0.000 0.275 145 W C 2.785 179.469 176.519 0.274 0.000 1.241 145 W CA 0.833 58.327 57.345 0.247 0.000 1.328 145 W CB -0.608 29.017 29.460 0.276 0.000 1.092 145 W HN 0.270 nan 8.180 nan 0.000 0.586 146 S N -0.467 115.551 115.700 0.530 0.000 2.453 146 S HA -0.142 4.329 4.470 0.001 0.000 0.231 146 S C 1.215 175.956 174.600 0.236 0.000 1.005 146 S CA 1.317 59.753 58.200 0.392 0.000 0.949 146 S CB -0.405 63.061 63.200 0.444 0.000 0.774 146 S HN 0.061 nan 8.310 nan 0.000 0.510 147 D N 1.547 122.067 120.400 0.201 0.000 2.312 147 D HA 0.009 4.650 4.640 0.001 0.000 0.211 147 D C 1.629 178.002 176.300 0.121 0.000 0.964 147 D CA 1.128 55.208 54.000 0.134 0.000 0.877 147 D CB 0.294 41.157 40.800 0.103 0.000 0.924 147 D HN 0.590 nan 8.370 nan 0.000 0.515 148 V N -2.880 117.127 119.914 0.155 0.000 3.346 148 V HA 0.348 4.469 4.120 0.001 0.000 0.309 148 V C 0.419 176.620 176.094 0.179 0.000 1.457 148 V CA 0.172 62.560 62.300 0.147 0.000 1.069 148 V CB 0.119 32.026 31.823 0.139 0.000 0.944 148 V HN 0.052 nan 8.190 nan 0.000 0.449 149 T N -3.515 111.152 114.554 0.188 0.000 2.812 149 T HA 0.637 4.988 4.350 0.001 0.000 0.294 149 T C -2.864 171.905 174.700 0.116 0.000 1.159 149 T CA -1.087 61.121 62.100 0.180 0.000 1.008 149 T CB 1.525 70.532 68.868 0.232 0.000 1.289 149 T HN -0.008 nan 8.240 nan 0.000 0.514 150 P HA 0.335 nan 4.420 nan 0.000 0.255 150 P C 0.002 177.271 177.300 -0.052 0.000 1.301 150 P CA -0.228 62.890 63.100 0.031 0.000 0.817 150 P CB -0.207 31.518 31.700 0.043 0.000 1.259 151 L N 0.584 121.750 121.223 -0.095 0.000 2.456 151 L HA 0.124 4.465 4.340 0.001 0.000 0.272 151 L C 0.645 177.300 176.870 -0.358 0.000 1.189 151 L CA 0.399 55.047 54.840 -0.320 0.000 0.846 151 L CB 0.115 41.957 42.059 -0.360 0.000 1.111 151 L HN 0.006 nan 8.230 nan 0.000 0.475 152 N N 2.547 120.886 118.700 -0.602 0.000 2.225 152 N HA 0.532 5.273 4.740 0.001 0.000 0.298 152 N C -1.297 173.740 175.510 -0.789 0.000 1.076 152 N CA -0.427 52.348 53.050 -0.458 0.000 0.792 152 N CB 2.145 40.495 38.487 -0.228 0.000 1.498 152 N HN 0.203 nan 8.380 nan 0.000 0.474 153 F N 0.082 119.953 119.950 -0.131 0.000 2.520 153 F HA 0.488 5.015 4.527 0.001 0.000 0.322 153 F C 0.428 176.164 175.800 -0.107 0.000 1.103 153 F CA -0.463 57.409 58.000 -0.214 0.000 0.926 153 F CB 2.137 40.882 39.000 -0.426 0.000 1.154 153 F HN 0.089 nan 8.300 nan 0.000 0.453 154 T N 2.269 116.819 114.554 -0.005 0.000 2.881 154 T HA 0.389 4.739 4.350 0.001 0.000 0.290 154 T C -0.550 173.924 174.700 -0.378 0.000 1.000 154 T CA -0.830 61.207 62.100 -0.106 0.000 0.978 154 T CB 1.806 70.604 68.868 -0.116 0.000 0.997 154 T HN 0.530 nan 8.240 nan 0.000 0.443 155 R N 2.700 122.884 120.500 -0.527 0.000 2.490 155 R HA 0.530 4.871 4.340 0.001 0.000 0.280 155 R C -0.981 175.085 176.300 -0.391 0.000 1.077 155 R CA -0.409 55.162 56.100 -0.881 0.000 1.065 155 R CB 0.351 30.234 30.300 -0.695 0.000 1.003 155 R HN 0.562 nan 8.270 nan 0.000 0.470 156 L N 3.860 124.861 121.223 -0.370 0.000 2.329 156 L HA 0.311 4.652 4.340 0.001 0.000 0.279 156 L C 1.052 177.860 176.870 -0.105 0.000 1.014 156 L CA -0.761 54.005 54.840 -0.125 0.000 0.814 156 L CB 2.010 44.006 42.059 -0.105 0.000 1.257 156 L HN 0.779 nan 8.230 nan 0.000 0.424 157 H N 0.725 119.764 119.070 -0.051 0.000 2.544 157 H HA 0.054 4.611 4.556 0.001 0.000 0.269 157 H C -0.684 174.657 175.328 0.022 0.000 0.970 157 H CA 0.503 56.555 56.048 0.007 0.000 1.219 157 H CB 0.685 30.459 29.762 0.020 0.000 1.421 157 H HN 0.731 nan 8.280 nan 0.000 0.555 158 D N -1.996 118.465 120.400 0.102 0.000 2.692 158 D HA 0.428 5.069 4.640 0.001 0.000 0.303 158 D C 0.547 176.863 176.300 0.028 0.000 1.278 158 D CA -0.167 53.871 54.000 0.063 0.000 0.852 158 D CB 1.104 41.947 40.800 0.070 0.000 1.375 158 D HN 0.161 nan 8.370 nan 0.000 0.453 159 G N -0.866 107.947 108.800 0.022 0.000 2.542 159 G HA2 -0.063 3.898 3.960 0.001 0.000 0.235 159 G HA3 -0.063 3.898 3.960 0.001 0.000 0.235 159 G C -0.912 173.987 174.900 -0.000 0.000 1.286 159 G CA -0.211 44.894 45.100 0.009 0.000 0.904 159 G HN 0.744 nan 8.290 nan 0.000 0.577 160 I N 2.114 122.680 120.570 -0.006 0.000 2.297 160 I HA 0.614 4.785 4.170 0.001 0.000 0.291 160 I C 1.056 177.159 176.117 -0.023 0.000 1.033 160 I CA -0.013 61.281 61.300 -0.010 0.000 1.253 160 I CB 0.127 38.126 38.000 -0.002 0.000 1.396 160 I HN 1.050 nan 8.210 nan 0.000 0.476 161 A N 5.431 128.234 122.820 -0.028 0.000 2.281 161 A HA 0.448 4.769 4.320 0.001 0.000 0.329 161 A C 0.909 178.470 177.584 -0.038 0.000 1.122 161 A CA -0.531 51.474 52.037 -0.053 0.000 0.850 161 A CB 0.845 19.806 19.000 -0.066 0.000 1.207 161 A HN 0.698 nan 8.150 nan 0.000 0.495 162 D N 0.046 120.388 120.400 -0.097 0.000 2.104 162 D HA -0.079 4.561 4.640 0.001 0.000 0.194 162 D C 0.274 176.585 176.300 0.018 0.000 0.994 162 D CA 1.739 55.671 54.000 -0.113 0.000 0.830 162 D CB -0.021 40.469 40.800 -0.516 0.000 0.959 162 D HN 0.488 nan 8.370 nan 0.000 0.452 163 I N 2.016 122.575 120.570 -0.020 0.000 2.371 163 I HA 0.117 4.288 4.170 0.001 0.000 0.282 163 I C -0.171 175.984 176.117 0.063 0.000 1.031 163 I CA -0.369 60.968 61.300 0.062 0.000 1.180 163 I CB 1.080 39.091 38.000 0.018 0.000 1.336 163 I HN -0.271 nan 8.210 nan 0.000 0.467 164 M N 7.207 126.852 119.600 0.075 0.000 2.108 164 M HA 0.469 4.950 4.480 0.001 0.000 0.354 164 M C -0.369 175.989 176.300 0.097 0.000 1.229 164 M CA -0.171 55.168 55.300 0.066 0.000 1.081 164 M CB 1.169 33.796 32.600 0.044 0.000 1.606 164 M HN 0.390 nan 8.290 nan 0.000 0.467 165 I N 2.997 123.601 120.570 0.056 0.000 2.404 165 I HA 0.436 4.607 4.170 0.001 0.000 0.293 165 I C 0.003 176.130 176.117 0.016 0.000 0.992 165 I CA -0.302 61.007 61.300 0.016 0.000 1.149 165 I CB 1.775 39.660 38.000 -0.192 0.000 1.315 165 I HN 0.756 nan 8.210 nan 0.000 0.446 166 S N 4.841 120.566 115.700 0.042 0.000 2.541 166 S HA 0.656 5.126 4.470 0.001 0.000 0.271 166 S C -1.059 173.478 174.600 -0.105 0.000 1.133 166 S CA -0.831 57.378 58.200 0.016 0.000 0.876 166 S CB 1.468 64.694 63.200 0.043 0.000 1.105 166 S HN 0.274 nan 8.310 nan 0.000 0.470 167 F N 1.106 121.095 119.950 0.066 0.000 2.415 167 F HA 0.787 5.315 4.527 0.001 0.000 0.348 167 F C 1.061 176.889 175.800 0.047 0.000 1.119 167 F CA 0.192 58.226 58.000 0.057 0.000 1.069 167 F CB 1.978 40.980 39.000 0.003 0.000 1.124 167 F HN 1.072 nan 8.300 nan 0.000 0.472 168 G N 2.638 111.544 108.800 0.177 0.000 2.708 168 G HA2 0.753 4.713 3.960 0.001 0.000 0.289 168 G HA3 0.753 4.713 3.960 0.001 0.000 0.289 168 G C -1.631 173.387 174.900 0.197 0.000 1.416 168 G CA -0.889 44.300 45.100 0.148 0.000 0.829 168 G HN 0.721 nan 8.290 nan 0.000 0.480 169 I N -3.212 117.511 120.570 0.254 0.000 3.042 169 I HA 0.715 4.886 4.170 0.001 0.000 0.310 169 I C 0.427 176.776 176.117 0.387 0.000 1.117 169 I CA -1.141 60.337 61.300 0.297 0.000 1.003 169 I CB 2.299 40.410 38.000 0.184 0.000 1.228 169 I HN 0.548 nan 8.210 nan 0.000 0.443 170 K N 1.175 121.812 120.400 0.394 0.000 1.888 170 K HA -0.221 4.100 4.320 0.001 0.000 0.114 170 K C -0.155 176.659 176.600 0.356 0.000 1.252 170 K CA 1.468 57.949 56.287 0.323 0.000 0.446 170 K CB -1.409 31.212 32.500 0.201 0.000 0.566 170 K HN 0.822 nan 8.250 nan 0.000 0.937 171 E N 2.972 123.299 120.200 0.211 0.000 2.290 171 E HA 0.034 4.385 4.350 0.001 0.000 0.277 171 E C 0.930 177.628 176.600 0.163 0.000 1.035 171 E CA 0.279 56.746 56.400 0.111 0.000 0.873 171 E CB 0.123 29.850 29.700 0.046 0.000 1.029 171 E HN 0.635 nan 8.360 nan 0.000 0.419 172 H N 1.158 120.270 119.070 0.070 0.000 3.007 172 H HA 0.298 4.855 4.556 0.002 0.000 0.251 172 H C 0.659 176.006 175.328 0.032 0.000 1.188 172 H CA 0.070 56.153 56.048 0.059 0.000 1.017 172 H CB 0.598 30.407 29.762 0.078 0.000 1.805 172 H HN 0.656 nan 8.280 nan 0.000 0.659 173 G N 1.587 110.299 108.800 -0.146 0.000 2.181 173 G HA2 -0.170 3.791 3.960 0.001 0.000 0.152 173 G HA3 -0.170 3.791 3.960 0.001 0.000 0.152 173 G C -0.819 174.055 174.900 -0.044 0.000 1.026 173 G CA 0.029 45.094 45.100 -0.059 0.000 0.699 173 G HN 0.803 nan 8.290 nan 0.000 0.497 174 D N -2.159 118.104 120.400 -0.229 0.000 2.779 174 D HA 0.548 5.189 4.640 0.001 0.000 0.331 174 D C 0.005 176.095 176.300 -0.350 0.000 1.331 174 D CA -1.123 52.748 54.000 -0.215 0.000 0.866 174 D CB -0.173 40.793 40.800 0.276 0.000 1.409 174 D HN -0.099 nan 8.370 nan 0.000 0.486 175 F N -0.937 118.906 119.950 -0.178 0.000 2.692 175 F HA 0.286 4.813 4.527 -0.001 0.000 0.303 175 F C -0.100 175.255 175.800 -0.741 0.000 1.114 175 F CA -0.156 57.573 58.000 -0.450 0.000 1.361 175 F CB -0.226 38.449 39.000 -0.542 0.000 1.063 175 F HN 0.206 nan 8.300 nan 0.000 0.550 176 Y N 1.002 121.240 120.300 -0.103 0.000 2.553 176 Y HA 0.315 4.867 4.550 0.003 0.000 0.369 176 Y C -2.289 173.496 175.900 -0.192 0.000 0.964 176 Y CA -3.338 54.612 58.100 -0.250 0.000 1.156 176 Y CB -0.368 37.680 38.460 -0.686 0.000 1.218 176 Y HN -0.124 nan 8.280 nan 0.000 0.630 177 P HA -0.047 nan 4.420 nan 0.000 0.268 177 P C -0.136 177.266 177.300 0.170 0.000 1.205 177 P CA 0.238 63.373 63.100 0.059 0.000 0.771 177 P CB 0.900 32.635 31.700 0.057 0.000 0.858 178 F N 1.987 122.178 119.950 0.402 0.000 2.426 178 F HA 0.096 4.625 4.527 0.002 0.000 0.309 178 F C 1.717 177.617 175.800 0.167 0.000 1.246 178 F CA 0.472 58.629 58.000 0.261 0.000 1.229 178 F CB 0.041 39.160 39.000 0.200 0.000 1.255 178 F HN 0.356 nan 8.300 nan 0.000 0.558 179 D N -1.232 119.384 120.400 0.362 0.000 2.563 179 D HA 0.340 4.981 4.640 0.001 0.000 0.237 179 D C 0.680 177.058 176.300 0.130 0.000 1.282 179 D CA 0.377 54.496 54.000 0.198 0.000 0.816 179 D CB -0.008 40.889 40.800 0.162 0.000 1.066 179 D HN 0.772 nan 8.370 nan 0.000 0.501 180 G N 1.134 110.010 108.800 0.126 0.000 2.693 180 G HA2 -0.201 3.760 3.960 0.001 0.000 0.226 180 G HA3 -0.201 3.760 3.960 0.001 0.000 0.226 180 G C -2.657 172.252 174.900 0.015 0.000 1.354 180 G CA -0.727 44.411 45.100 0.064 0.000 0.873 180 G HN 0.243 nan 8.290 nan 0.000 0.562 181 P HA 0.395 nan 4.420 nan 0.000 0.266 181 P C 0.617 177.903 177.300 -0.023 0.000 1.195 181 P CA 1.301 64.382 63.100 -0.032 0.000 0.768 181 P CB 0.740 32.425 31.700 -0.025 0.000 0.838 182 S N 0.822 116.500 115.700 -0.037 0.000 3.513 182 S HA -0.011 4.460 4.470 0.001 0.000 0.636 182 S C 0.964 175.534 174.600 -0.049 0.000 2.452 182 S CA 0.953 59.141 58.200 -0.021 0.000 2.644 182 S CB -1.855 61.356 63.200 0.019 0.000 0.331 182 S HN 1.148 nan 8.310 nan 0.000 1.787 183 G N 0.638 109.420 108.800 -0.030 0.000 2.591 183 G HA2 -0.292 3.669 3.960 0.001 0.000 0.298 183 G HA3 -0.292 3.669 3.960 0.001 0.000 0.298 183 G C -0.086 174.792 174.900 -0.036 0.000 1.195 183 G CA 0.269 45.362 45.100 -0.012 0.000 0.989 183 G HN 1.423 nan 8.290 nan 0.000 0.551 184 L N 1.580 122.828 121.223 0.043 0.000 2.499 184 L HA 0.226 4.567 4.340 0.001 0.000 0.273 184 L C 1.765 178.631 176.870 -0.007 0.000 1.195 184 L CA -0.075 54.828 54.840 0.105 0.000 0.882 184 L CB 0.406 42.663 42.059 0.329 0.000 1.133 184 L HN 0.491 nan 8.230 nan 0.000 0.483 185 L N 3.298 124.481 121.223 -0.067 0.000 2.425 185 L HA 0.449 4.790 4.340 0.001 0.000 0.215 185 L C 0.666 177.531 176.870 -0.008 0.000 1.065 185 L CA 0.244 54.990 54.840 -0.157 0.000 0.842 185 L CB 0.050 41.931 42.059 -0.297 0.000 1.033 185 L HN 0.781 nan 8.230 nan 0.000 0.474 186 A N -0.595 122.260 122.820 0.059 0.000 2.569 186 A HA 0.581 4.902 4.320 0.001 0.000 0.292 186 A C -1.519 176.048 177.584 -0.027 0.000 1.032 186 A CA -0.655 51.319 52.037 -0.106 0.000 0.669 186 A CB 0.851 19.563 19.000 -0.480 0.000 1.290 186 A HN 0.298 nan 8.150 nan 0.000 0.422 187 H N -0.676 118.334 119.070 -0.099 0.000 3.008 187 H HA 0.905 5.462 4.556 0.001 0.000 0.354 187 H C -0.661 174.417 175.328 -0.418 0.000 1.252 187 H CA -0.594 55.296 56.048 -0.263 0.000 1.117 187 H CB 1.634 31.158 29.762 -0.397 0.000 1.857 187 H HN 1.741 nan 8.280 nan 0.000 0.547 188 A N 1.181 123.818 122.820 -0.304 0.000 2.587 188 A HA 0.627 4.948 4.320 0.001 0.000 0.293 188 A C -1.937 175.363 177.584 -0.473 0.000 1.087 188 A CA -0.760 51.103 52.037 -0.290 0.000 0.692 188 A CB 1.646 20.632 19.000 -0.024 0.000 1.291 188 A HN 0.428 nan 8.150 nan 0.000 0.407 189 F N 0.877 120.764 119.950 -0.106 0.000 2.458 189 F HA 0.580 5.108 4.527 0.001 0.000 0.330 189 F C -2.014 173.733 175.800 -0.089 0.000 1.082 189 F CA -2.010 55.919 58.000 -0.118 0.000 0.995 189 F CB 1.792 40.766 39.000 -0.043 0.000 1.170 189 F HN 0.278 nan 8.300 nan 0.000 0.478 190 P HA 0.131 nan 4.420 nan 0.000 0.272 190 P C -2.631 174.581 177.300 -0.146 0.000 1.240 190 P CA -1.231 61.831 63.100 -0.063 0.000 0.791 190 P CB -0.170 31.468 31.700 -0.104 0.000 0.978 191 P HA 0.219 nan 4.420 nan 0.000 0.263 191 P C 0.228 177.145 177.300 -0.637 0.000 1.175 191 P CA 1.170 63.717 63.100 -0.923 0.000 0.761 191 P CB -0.024 30.970 31.700 -1.176 0.000 0.794 192 G N 2.812 111.219 108.800 -0.655 0.000 2.321 192 G HA2 0.341 4.302 3.960 0.001 0.000 0.298 192 G HA3 0.341 4.302 3.960 0.001 0.000 0.298 192 G C -3.349 171.501 174.900 -0.083 0.000 1.385 192 G CA -0.843 44.094 45.100 -0.272 0.000 0.856 192 G HN 0.322 nan 8.290 nan 0.000 0.584 193 P HA 0.266 nan 4.420 nan 0.000 0.274 193 P C 0.764 178.108 177.300 0.074 0.000 1.256 193 P CA 0.334 63.480 63.100 0.077 0.000 0.795 193 P CB 0.848 32.588 31.700 0.067 0.000 1.038 194 N N -1.161 117.590 118.700 0.086 0.000 1.629 194 N HA -0.347 4.393 4.740 0.001 0.000 0.153 194 N C 1.149 176.684 175.510 0.041 0.000 0.652 194 N CA 1.850 54.945 53.050 0.076 0.000 1.156 194 N CB -1.829 36.736 38.487 0.130 0.000 1.324 194 N HN 0.434 nan 8.380 nan 0.000 0.449 195 Y N 1.559 121.765 120.300 -0.157 0.000 2.333 195 Y HA 0.090 4.641 4.550 0.001 0.000 0.290 195 Y C 1.941 177.706 175.900 -0.226 0.000 1.144 195 Y CA 1.182 59.090 58.100 -0.321 0.000 1.228 195 Y CB -0.686 37.320 38.460 -0.755 0.000 0.985 195 Y HN 0.423 nan 8.280 nan 0.000 0.542 196 G N -0.438 108.381 108.800 0.031 0.000 2.287 196 G HA2 0.277 4.237 3.960 0.001 0.000 0.235 196 G HA3 0.277 4.237 3.960 0.001 0.000 0.235 196 G C 1.237 176.272 174.900 0.225 0.000 1.258 196 G CA 0.460 45.606 45.100 0.077 0.000 0.884 196 G HN 0.731 nan 8.290 nan 0.000 0.518 197 G N 2.203 111.170 108.800 0.278 0.000 2.304 197 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 197 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 197 G C 0.366 175.454 174.900 0.313 0.000 1.014 197 G CA 0.549 45.916 45.100 0.445 0.000 0.619 197 G HN 0.843 nan 8.290 nan 0.000 0.525 198 D N 1.191 121.754 120.400 0.271 0.000 2.400 198 D HA 0.561 5.202 4.640 0.001 0.000 0.238 198 D C 0.522 176.894 176.300 0.119 0.000 1.157 198 D CA 1.209 55.325 54.000 0.192 0.000 0.889 198 D CB 1.204 42.097 40.800 0.154 0.000 1.199 198 D HN 1.001 nan 8.370 nan 0.000 0.436 199 A N 2.117 124.961 122.820 0.039 0.000 2.353 199 A HA 0.495 4.816 4.320 0.001 0.000 0.299 199 A C -1.135 176.389 177.584 -0.100 0.000 1.089 199 A CA -0.676 51.299 52.037 -0.103 0.000 0.736 199 A CB 0.702 19.746 19.000 0.074 0.000 1.195 199 A HN 0.670 nan 8.150 nan 0.000 0.447 200 H N 0.851 119.710 119.070 -0.352 0.000 2.495 200 H HA 0.580 5.137 4.556 0.001 0.000 0.348 200 H C -1.485 173.488 175.328 -0.591 0.000 1.113 200 H CA -0.512 55.338 56.048 -0.330 0.000 1.195 200 H CB 1.852 31.475 29.762 -0.233 0.000 1.521 200 H HN 0.582 nan 8.280 nan 0.000 0.509 201 F N 0.983 120.780 119.950 -0.256 0.000 2.469 201 F HA 0.105 4.633 4.527 0.001 0.000 0.332 201 F C 0.363 175.925 175.800 -0.395 0.000 1.103 201 F CA -0.946 56.802 58.000 -0.421 0.000 0.979 201 F CB 1.357 39.761 39.000 -0.994 0.000 1.137 201 F HN 0.519 nan 8.300 nan 0.000 0.463 202 D N 2.343 122.411 120.400 -0.554 0.000 2.339 202 D HA -0.009 4.632 4.640 0.001 0.000 0.256 202 D C 0.347 176.716 176.300 0.116 0.000 1.214 202 D CA 0.293 53.754 54.000 -0.899 0.000 0.877 202 D CB 0.665 40.752 40.800 -1.188 0.000 1.111 202 D HN 0.455 nan 8.370 nan 0.000 0.478 203 D N 2.418 122.923 120.400 0.174 0.000 2.336 203 D HA -0.038 4.603 4.640 0.001 0.000 0.229 203 D C 0.301 176.697 176.300 0.160 0.000 1.061 203 D CA 0.080 54.285 54.000 0.341 0.000 0.875 203 D CB 0.361 41.334 40.800 0.288 0.000 0.904 203 D HN 0.391 nan 8.370 nan 0.000 0.525 204 D N 0.108 120.540 120.400 0.053 0.000 2.340 204 D HA -0.014 4.627 4.640 0.001 0.000 0.220 204 D C 0.425 176.674 176.300 -0.085 0.000 1.039 204 D CA 0.323 54.322 54.000 -0.002 0.000 0.866 204 D CB 0.503 41.306 40.800 0.005 0.000 0.913 204 D HN 0.206 nan 8.370 nan 0.000 0.523 205 E N 0.147 120.239 120.200 -0.180 0.000 2.345 205 E HA 0.208 4.559 4.350 0.001 0.000 0.259 205 E C 0.015 176.313 176.600 -0.503 0.000 1.117 205 E CA -0.052 56.084 56.400 -0.441 0.000 0.913 205 E CB 0.637 29.767 29.700 -0.950 0.000 1.057 205 E HN -0.192 nan 8.360 nan 0.000 0.432 206 T N 1.871 116.152 114.554 -0.454 0.000 2.762 206 T HA 0.246 4.597 4.350 0.001 0.000 0.303 206 T C -0.502 173.962 174.700 -0.392 0.000 0.977 206 T CA -0.400 61.503 62.100 -0.329 0.000 0.961 206 T CB -0.133 68.607 68.868 -0.213 0.000 0.944 206 T HN 0.190 nan 8.240 nan 0.000 0.481 207 W N 2.788 124.094 121.300 0.010 0.000 2.365 207 W HA 0.510 5.171 4.660 0.001 0.000 0.316 207 W C 0.917 177.420 176.519 -0.027 0.000 1.164 207 W CA -0.670 56.684 57.345 0.014 0.000 1.204 207 W CB 1.026 30.491 29.460 0.007 0.000 1.213 207 W HN 0.590 nan 8.180 nan 0.000 0.539 208 T N -1.617 113.073 114.554 0.227 0.000 2.864 208 T HA 0.347 4.698 4.350 0.001 0.000 0.299 208 T C 0.188 174.959 174.700 0.119 0.000 1.166 208 T CA -0.871 61.292 62.100 0.106 0.000 1.007 208 T CB 1.669 70.550 68.868 0.023 0.000 1.219 208 T HN 0.164 nan 8.240 nan 0.000 0.506 209 S N 0.637 116.379 115.700 0.069 0.000 2.575 209 S HA 0.260 4.731 4.470 0.001 0.000 0.215 209 S C 1.076 175.733 174.600 0.096 0.000 0.966 209 S CA 0.165 58.409 58.200 0.074 0.000 0.911 209 S CB -0.331 62.888 63.200 0.032 0.000 0.780 209 S HN 0.955 nan 8.310 nan 0.000 0.514 210 S N 0.749 116.484 115.700 0.058 0.000 2.786 210 S HA 0.388 4.859 4.470 0.001 0.000 0.302 210 S C 1.164 175.659 174.600 -0.175 0.000 1.080 210 S CA 0.066 58.264 58.200 -0.004 0.000 0.925 210 S CB 0.804 63.972 63.200 -0.052 0.000 1.325 210 S HN 0.173 nan 8.310 nan 0.000 0.576 211 S N -0.221 115.205 115.700 -0.456 0.000 2.603 211 S HA 0.207 4.678 4.470 0.001 0.000 0.220 211 S C 0.376 174.687 174.600 -0.482 0.000 0.967 211 S CA -0.174 57.445 58.200 -0.969 0.000 0.920 211 S CB -0.446 62.261 63.200 -0.820 0.000 0.773 211 S HN 0.482 nan 8.310 nan 0.000 0.529 212 K N 1.675 121.906 120.400 -0.282 0.000 2.090 212 K HA 0.564 4.885 4.320 0.001 0.000 0.250 212 K C 1.497 177.951 176.600 -0.243 0.000 1.004 212 K CA 0.335 56.488 56.287 -0.224 0.000 0.919 212 K CB -0.156 32.249 32.500 -0.157 0.000 1.045 212 K HN 0.255 nan 8.250 nan 0.000 0.471 213 G N 0.683 109.297 108.800 -0.309 0.000 2.632 213 G HA2 -0.314 3.646 3.960 0.001 0.000 0.322 213 G HA3 -0.314 3.646 3.960 0.001 0.000 0.322 213 G C -0.796 173.713 174.900 -0.652 0.000 1.326 213 G CA 0.425 45.251 45.100 -0.457 0.000 0.986 213 G HN 0.464 nan 8.290 nan 0.000 0.541 214 Y N 1.213 121.285 120.300 -0.379 0.000 2.331 214 Y HA 0.433 4.984 4.550 0.002 0.000 0.338 214 Y C 0.829 176.758 175.900 0.048 0.000 0.992 214 Y CA -0.737 57.112 58.100 -0.418 0.000 1.121 214 Y CB 1.294 39.290 38.460 -0.774 0.000 1.184 214 Y HN 0.567 nan 8.280 nan 0.000 0.469 215 N N 3.835 122.799 118.700 0.440 0.000 2.438 215 N HA -0.059 4.682 4.740 0.001 0.000 0.267 215 N C 0.794 176.599 175.510 0.491 0.000 1.222 215 N CA 0.057 53.390 53.050 0.471 0.000 0.930 215 N CB 0.824 39.667 38.487 0.594 0.000 1.083 215 N HN 0.829 nan 8.380 nan 0.000 0.476 216 L N 6.707 128.164 121.223 0.390 0.000 2.056 216 L HA -0.068 4.273 4.340 0.001 0.000 0.207 216 L C 1.891 178.801 176.870 0.065 0.000 1.078 216 L CA 1.566 56.527 54.840 0.202 0.000 0.749 216 L CB -0.987 41.026 42.059 -0.077 0.000 0.901 216 L HN 0.659 nan 8.230 nan 0.000 0.433 217 F N -0.078 119.846 119.950 -0.043 0.000 2.065 217 F HA -0.273 4.254 4.527 0.001 0.000 0.298 217 F C 2.016 177.737 175.800 -0.132 0.000 1.112 217 F CA 2.105 60.038 58.000 -0.111 0.000 1.212 217 F CB -0.652 38.285 39.000 -0.105 0.000 0.975 217 F HN 0.080 nan 8.300 nan 0.000 0.476 218 L N -0.560 120.402 121.223 -0.435 0.000 2.056 218 L HA -0.201 4.139 4.340 0.001 0.000 0.207 218 L C 2.416 179.139 176.870 -0.244 0.000 1.078 218 L CA 1.152 55.649 54.840 -0.571 0.000 0.749 218 L CB -0.815 41.128 42.059 -0.194 0.000 0.901 218 L HN 0.060 nan 8.230 nan 0.000 0.433 219 V N -0.055 119.898 119.914 0.066 0.000 2.358 219 V HA -0.250 3.871 4.120 0.001 0.000 0.246 219 V C 2.727 178.845 176.094 0.041 0.000 1.047 219 V CA 1.719 64.121 62.300 0.169 0.000 1.035 219 V CB -0.874 31.212 31.823 0.439 0.000 0.658 219 V HN 0.464 nan 8.190 nan 0.000 0.452 220 A N 0.116 122.900 122.820 -0.061 0.000 1.902 220 A HA -0.111 4.210 4.320 0.001 0.000 0.217 220 A C 2.439 179.513 177.584 -0.851 0.000 1.181 220 A CA 2.062 53.843 52.037 -0.426 0.000 0.623 220 A CB -0.787 17.979 19.000 -0.389 0.000 0.818 220 A HN 0.561 nan 8.150 nan 0.000 0.443 221 A N -0.797 121.682 122.820 -0.568 0.000 1.908 221 A HA -0.208 4.113 4.320 0.001 0.000 0.218 221 A C 1.994 179.600 177.584 0.037 0.000 1.181 221 A CA 2.154 53.996 52.037 -0.325 0.000 0.627 221 A CB -0.984 17.609 19.000 -0.678 0.000 0.818 221 A HN 0.810 nan 8.150 nan 0.000 0.445 222 H N -0.276 118.708 119.070 -0.142 0.000 2.290 222 H HA -0.145 4.412 4.556 0.001 0.000 0.298 222 H C 2.021 177.215 175.328 -0.223 0.000 1.087 222 H CA 2.076 58.077 56.048 -0.078 0.000 1.291 222 H CB 0.052 29.773 29.762 -0.068 0.000 1.369 222 H HN 0.384 nan 8.280 nan 0.000 0.492 223 E N 0.319 120.479 120.200 -0.068 0.000 2.118 223 E HA -0.184 4.167 4.350 0.001 0.000 0.195 223 E C 2.343 178.919 176.600 -0.040 0.000 0.992 223 E CA 1.175 57.512 56.400 -0.104 0.000 0.804 223 E CB -0.540 29.011 29.700 -0.248 0.000 0.741 223 E HN 0.642 nan 8.360 nan 0.000 0.458 224 F N 0.504 120.344 119.950 -0.183 0.000 2.293 224 F HA -0.049 4.479 4.527 0.001 0.000 0.300 224 F C 2.441 177.950 175.800 -0.484 0.000 1.086 224 F CA 0.159 57.992 58.000 -0.278 0.000 1.375 224 F CB -0.326 38.418 39.000 -0.427 0.000 1.045 224 F HN 0.127 nan 8.300 nan 0.000 0.516 225 G N 0.285 108.807 108.800 -0.462 0.000 2.476 225 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 225 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 225 G C 1.310 175.947 174.900 -0.438 0.000 1.164 225 G CA 1.035 45.618 45.100 -0.862 0.000 0.768 225 G HN 0.307 nan 8.290 nan 0.000 0.560 226 H N 0.852 119.766 119.070 -0.260 0.000 2.319 226 H HA -0.024 4.533 4.556 0.002 0.000 0.299 226 H C 3.043 178.320 175.328 -0.085 0.000 1.092 226 H CA 1.412 57.343 56.048 -0.195 0.000 1.302 226 H CB -0.726 28.916 29.762 -0.200 0.000 1.373 226 H HN 0.281 nan 8.280 nan 0.000 0.497 227 S N 0.325 116.107 115.700 0.137 0.000 2.440 227 S HA -0.075 4.396 4.470 0.001 0.000 0.238 227 S C 2.157 176.967 174.600 0.351 0.000 1.010 227 S CA 0.752 59.097 58.200 0.243 0.000 0.972 227 S CB -0.109 63.257 63.200 0.277 0.000 0.774 227 S HN 0.278 nan 8.310 nan 0.000 0.501 228 L N -0.613 120.723 121.223 0.189 0.000 2.590 228 L HA 0.325 4.666 4.340 0.001 0.000 0.227 228 L C 1.648 178.646 176.870 0.213 0.000 1.099 228 L CA 0.453 55.475 54.840 0.304 0.000 0.872 228 L CB 0.258 42.377 42.059 0.101 0.000 1.088 228 L HN 0.464 nan 8.230 nan 0.000 0.479 229 G N -0.105 108.716 108.800 0.034 0.000 2.227 229 G HA2 -0.151 3.810 3.960 0.001 0.000 0.168 229 G HA3 -0.151 3.810 3.960 0.001 0.000 0.168 229 G C 0.002 174.874 174.900 -0.047 0.000 1.006 229 G CA -0.678 44.404 45.100 -0.030 0.000 0.684 229 G HN 0.057 nan 8.290 nan 0.000 0.489 230 L N 1.678 122.862 121.223 -0.066 0.000 2.290 230 L HA 0.516 4.857 4.340 0.001 0.000 0.284 230 L C 0.412 177.285 176.870 0.005 0.000 1.078 230 L CA -0.691 54.111 54.840 -0.063 0.000 0.815 230 L CB 1.171 43.152 42.059 -0.130 0.000 1.162 230 L HN 0.130 nan 8.230 nan 0.000 0.435 231 D N 0.705 121.100 120.400 -0.008 0.000 2.539 231 D HA 0.189 4.830 4.640 0.001 0.000 0.280 231 D C -0.274 176.038 176.300 0.021 0.000 1.208 231 D CA -0.426 53.548 54.000 -0.044 0.000 1.088 231 D CB 0.596 41.345 40.800 -0.085 0.000 1.149 231 D HN 0.374 nan 8.370 nan 0.000 0.596 232 H N -0.593 118.568 119.070 0.153 0.000 2.652 232 H HA 0.254 4.811 4.556 0.001 0.000 0.349 232 H C 0.082 175.494 175.328 0.140 0.000 1.099 232 H CA -0.147 55.998 56.048 0.163 0.000 1.417 232 H CB 0.894 30.748 29.762 0.154 0.000 1.457 232 H HN -0.002 nan 8.280 nan 0.000 0.568 233 S N 1.213 117.110 115.700 0.327 0.000 2.601 233 S HA 0.081 4.552 4.470 0.001 0.000 0.271 233 S C 0.953 175.747 174.600 0.325 0.000 1.305 233 S CA -0.777 57.581 58.200 0.263 0.000 1.022 233 S CB 0.637 63.981 63.200 0.239 0.000 0.940 233 S HN 0.685 nan 8.310 nan 0.000 0.525 234 K N 1.222 121.760 120.400 0.231 0.000 2.393 234 K HA 0.095 4.416 4.320 0.001 0.000 0.193 234 K C -0.209 176.475 176.600 0.142 0.000 1.026 234 K CA 0.000 56.426 56.287 0.232 0.000 1.064 234 K CB 0.110 32.693 32.500 0.138 0.000 0.833 234 K HN 0.495 nan 8.250 nan 0.000 0.521 235 D N 2.119 122.553 120.400 0.056 0.000 2.325 235 D HA 0.034 4.674 4.640 0.001 0.000 0.251 235 D C -1.543 174.473 176.300 -0.474 0.000 1.196 235 D CA -2.337 51.586 54.000 -0.128 0.000 0.866 235 D CB 1.431 42.202 40.800 -0.050 0.000 1.101 235 D HN -0.064 nan 8.370 nan 0.000 0.476 236 P HA -0.042 nan 4.420 nan 0.000 0.225 236 P C 1.003 177.879 177.300 -0.706 0.000 1.148 236 P CA 0.558 62.736 63.100 -1.536 0.000 0.779 236 P CB 0.308 31.503 31.700 -0.842 0.000 0.780 237 G N -0.729 107.860 108.800 -0.351 0.000 3.042 237 G HA2 0.328 4.289 3.960 0.001 0.000 0.212 237 G HA3 0.328 4.289 3.960 0.001 0.000 0.212 237 G C 0.586 175.441 174.900 -0.074 0.000 1.166 237 G CA 0.169 45.170 45.100 -0.164 0.000 0.767 237 G HN 0.443 nan 8.290 nan 0.000 0.546 238 A N 0.017 122.814 122.820 -0.039 0.000 2.316 238 A HA 0.573 4.894 4.320 0.001 0.000 0.284 238 A C 1.210 178.912 177.584 0.197 0.000 1.115 238 A CA -0.587 51.501 52.037 0.084 0.000 0.812 238 A CB 0.937 20.010 19.000 0.121 0.000 1.064 238 A HN 0.257 nan 8.150 nan 0.000 0.489 239 L N 1.864 123.211 121.223 0.207 0.000 2.131 239 L HA -0.070 4.271 4.340 0.001 0.000 0.210 239 L C 1.713 178.801 176.870 0.362 0.000 1.092 239 L CA 1.905 56.909 54.840 0.273 0.000 0.759 239 L CB -0.436 41.779 42.059 0.260 0.000 0.903 239 L HN 0.665 nan 8.230 nan 0.000 0.435 240 M N -1.006 118.762 119.600 0.280 0.000 2.618 240 M HA 0.042 4.523 4.480 0.001 0.000 0.240 240 M C 0.212 176.787 176.300 0.458 0.000 1.123 240 M CA -0.301 55.111 55.300 0.186 0.000 1.060 240 M CB -1.382 31.269 32.600 0.086 0.000 1.535 240 M HN 0.128 nan 8.290 nan 0.000 0.507 241 F N 4.714 124.814 119.950 0.251 0.000 2.538 241 F HA 0.171 4.699 4.527 0.002 0.000 0.371 241 F C -1.498 174.384 175.800 0.137 0.000 1.087 241 F CA -2.229 55.867 58.000 0.161 0.000 1.250 241 F CB 0.604 39.659 39.000 0.092 0.000 1.110 241 F HN 0.007 nan 8.300 nan 0.000 0.570 242 P HA 0.159 nan 4.420 nan 0.000 0.243 242 P C -0.640 176.343 177.300 -0.528 0.000 1.668 242 P CA 0.675 63.436 63.100 -0.563 0.000 0.898 242 P CB -0.413 30.726 31.700 -0.936 0.000 1.637 243 I N 0.117 120.403 120.570 -0.474 0.000 2.466 243 I HA 0.253 4.424 4.170 0.001 0.000 0.289 243 I C -0.260 175.864 176.117 0.011 0.000 1.026 243 I CA -1.444 59.717 61.300 -0.230 0.000 1.078 243 I CB 2.104 39.962 38.000 -0.238 0.000 1.249 243 I HN -0.111 nan 8.210 nan 0.000 0.429 244 Y N 6.378 126.662 120.300 -0.028 0.000 2.442 244 Y HA 0.332 4.883 4.550 0.002 0.000 0.330 244 Y C 0.332 176.310 175.900 0.131 0.000 1.129 244 Y CA 0.141 58.281 58.100 0.066 0.000 1.365 244 Y CB 0.732 39.276 38.460 0.140 0.000 1.233 244 Y HN 0.605 nan 8.280 nan 0.000 0.529 245 T N 3.738 117.995 114.554 -0.494 0.000 2.952 245 T HA 0.253 4.604 4.350 0.001 0.000 0.305 245 T C -1.383 172.981 174.700 -0.560 0.000 1.064 245 T CA -0.780 61.108 62.100 -0.353 0.000 1.008 245 T CB 0.574 69.401 68.868 -0.069 0.000 1.078 245 T HN 0.635 nan 8.240 nan 0.000 0.459 246 Y N 2.714 122.786 120.300 -0.380 0.000 2.377 246 Y HA 0.447 4.997 4.550 0.001 0.000 0.330 246 Y C 0.339 176.205 175.900 -0.055 0.000 1.108 246 Y CA 0.080 58.082 58.100 -0.163 0.000 1.308 246 Y CB 0.766 39.257 38.460 0.052 0.000 1.216 246 Y HN 0.843 nan 8.280 nan 0.000 0.518 247 T N 5.218 119.367 114.554 -0.674 0.000 2.856 247 T HA 0.282 4.633 4.350 0.001 0.000 0.292 247 T C 0.971 175.388 174.700 -0.472 0.000 0.980 247 T CA 0.088 61.952 62.100 -0.393 0.000 1.091 247 T CB 1.419 70.196 68.868 -0.151 0.000 0.936 247 T HN 0.960 nan 8.240 nan 0.000 0.503 248 G N 1.107 109.799 108.800 -0.179 0.000 2.673 248 G HA2 0.263 4.224 3.960 0.001 0.000 0.208 248 G HA3 0.263 4.224 3.960 0.001 0.000 0.208 248 G C 0.828 175.669 174.900 -0.098 0.000 1.128 248 G CA -0.250 44.803 45.100 -0.077 0.000 0.805 248 G HN 0.871 nan 8.290 nan 0.000 0.526 249 K N 1.522 121.856 120.400 -0.110 0.000 2.253 249 K HA 0.374 4.695 4.320 0.001 0.000 0.273 249 K C 1.348 177.850 176.600 -0.164 0.000 1.118 249 K CA 0.629 56.835 56.287 -0.134 0.000 1.100 249 K CB -0.439 31.991 32.500 -0.117 0.000 0.932 249 K HN 0.230 nan 8.250 nan 0.000 0.433 250 S N 1.383 116.921 115.700 -0.271 0.000 2.406 250 S HA -0.040 4.431 4.470 0.001 0.000 0.228 250 S C 0.327 174.827 174.600 -0.167 0.000 1.020 250 S CA 0.751 58.807 58.200 -0.240 0.000 0.965 250 S CB -0.229 62.805 63.200 -0.277 0.000 0.798 250 S HN 0.920 nan 8.310 nan 0.000 0.488 251 H N 0.430 119.515 119.070 0.024 0.000 2.911 251 H HA 0.284 4.841 4.556 0.001 0.000 0.273 251 H C -0.532 174.833 175.328 0.061 0.000 1.157 251 H CA -0.793 55.276 56.048 0.036 0.000 1.402 251 H CB -0.189 29.578 29.762 0.008 0.000 1.463 251 H HN 0.157 nan 8.280 nan 0.000 0.475 252 F N 4.093 124.088 119.950 0.075 0.000 2.557 252 F HA 0.044 4.571 4.527 0.002 0.000 0.384 252 F C -0.190 175.637 175.800 0.044 0.000 1.057 252 F CA -0.197 57.845 58.000 0.070 0.000 1.169 252 F CB 0.126 39.253 39.000 0.212 0.000 1.070 252 F HN 0.472 nan 8.300 nan 0.000 0.554 253 M N 8.260 127.503 119.600 -0.595 0.000 2.088 253 M HA 0.224 4.705 4.480 0.001 0.000 0.346 253 M C -0.823 175.007 176.300 -0.784 0.000 1.111 253 M CA -1.074 53.946 55.300 -0.467 0.000 1.017 253 M CB 1.232 33.668 32.600 -0.274 0.000 1.568 253 M HN 0.493 nan 8.290 nan 0.000 0.445 254 L N 7.100 128.030 121.223 -0.489 0.000 2.534 254 L HA 0.229 4.570 4.340 0.001 0.000 0.271 254 L C -2.227 174.494 176.870 -0.248 0.000 1.178 254 L CA -0.827 53.808 54.840 -0.343 0.000 0.907 254 L CB -0.089 41.865 42.059 -0.176 0.000 1.164 254 L HN 0.378 nan 8.230 nan 0.000 0.482 255 P HA 0.083 nan 4.420 nan 0.000 0.270 255 P C 0.045 177.317 177.300 -0.047 0.000 1.223 255 P CA -0.232 62.796 63.100 -0.120 0.000 0.785 255 P CB 0.553 32.208 31.700 -0.076 0.000 0.923 256 D N 0.426 120.804 120.400 -0.037 0.000 2.133 256 D HA -0.196 4.445 4.640 0.001 0.000 0.195 256 D C 1.429 177.745 176.300 0.027 0.000 0.997 256 D CA 1.589 55.585 54.000 -0.005 0.000 0.840 256 D CB -0.554 40.239 40.800 -0.011 0.000 0.947 256 D HN 0.549 nan 8.370 nan 0.000 0.452 257 D N 0.148 120.566 120.400 0.029 0.000 2.117 257 D HA -0.140 4.501 4.640 0.001 0.000 0.197 257 D C 1.358 177.719 176.300 0.101 0.000 0.987 257 D CA 1.196 55.230 54.000 0.057 0.000 0.829 257 D CB 0.122 40.953 40.800 0.052 0.000 0.961 257 D HN 0.073 nan 8.370 nan 0.000 0.460 258 D N -0.397 120.076 120.400 0.121 0.000 2.149 258 D HA -0.090 4.551 4.640 0.001 0.000 0.201 258 D C 2.292 178.744 176.300 0.253 0.000 0.972 258 D CA 0.465 54.597 54.000 0.220 0.000 0.835 258 D CB 0.019 40.945 40.800 0.210 0.000 0.966 258 D HN 0.202 nan 8.370 nan 0.000 0.476 259 V N 1.259 121.262 119.914 0.147 0.000 2.270 259 V HA -0.243 3.877 4.120 0.001 0.000 0.245 259 V C 2.661 178.850 176.094 0.157 0.000 1.043 259 V CA 1.638 64.026 62.300 0.148 0.000 1.014 259 V CB -0.585 31.283 31.823 0.076 0.000 0.645 259 V HN 0.170 nan 8.190 nan 0.000 0.447 260 Q N -0.021 119.847 119.800 0.113 0.000 2.124 260 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 260 Q C 2.196 178.260 176.000 0.107 0.000 0.977 260 Q CA 1.885 57.745 55.803 0.095 0.000 0.850 260 Q CB -0.409 28.368 28.738 0.066 0.000 0.901 260 Q HN 0.679 nan 8.270 nan 0.000 0.429 261 G N 1.120 109.998 108.800 0.131 0.000 2.433 261 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 261 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 261 G C 1.315 176.301 174.900 0.142 0.000 1.186 261 G CA 0.834 46.008 45.100 0.123 0.000 0.779 261 G HN 0.408 nan 8.290 nan 0.000 0.543 262 I N 0.639 121.355 120.570 0.243 0.000 2.315 262 I HA -0.096 4.075 4.170 0.001 0.000 0.248 262 I C 2.801 179.084 176.117 0.276 0.000 1.117 262 I CA 1.305 62.789 61.300 0.307 0.000 1.404 262 I CB -0.177 38.134 38.000 0.519 0.000 1.071 262 I HN 0.245 nan 8.210 nan 0.000 0.419 263 Q N -0.484 119.446 119.800 0.217 0.000 2.291 263 Q HA -0.142 4.199 4.340 0.001 0.000 0.205 263 Q C 2.274 178.329 176.000 0.091 0.000 0.970 263 Q CA 1.437 57.339 55.803 0.165 0.000 0.876 263 Q CB -0.236 28.584 28.738 0.136 0.000 0.935 263 Q HN 0.687 nan 8.270 nan 0.000 0.455 264 S N 0.117 115.853 115.700 0.060 0.000 2.423 264 S HA -0.076 4.395 4.470 0.001 0.000 0.231 264 S C 1.804 176.364 174.600 -0.066 0.000 1.014 264 S CA 0.680 58.884 58.200 0.006 0.000 0.965 264 S CB -0.159 63.045 63.200 0.006 0.000 0.785 264 S HN 0.302 nan 8.310 nan 0.000 0.495 265 L N -1.585 119.558 121.223 -0.132 0.000 2.145 265 L HA 0.220 4.561 4.340 0.001 0.000 0.201 265 L C 1.495 178.025 176.870 -0.566 0.000 1.075 265 L CA 0.919 55.493 54.840 -0.443 0.000 0.773 265 L CB -0.220 41.427 42.059 -0.686 0.000 0.936 265 L HN 0.314 nan 8.230 nan 0.000 0.451 266 Y N -0.454 119.894 120.300 0.080 0.000 2.588 266 Y HA 0.477 5.028 4.550 0.001 0.000 0.247 266 Y C 1.144 177.088 175.900 0.074 0.000 1.157 266 Y CA -0.044 58.105 58.100 0.082 0.000 1.215 266 Y CB 0.333 38.855 38.460 0.103 0.000 1.245 266 Y HN 0.161 nan 8.280 nan 0.000 0.534 267 G N 0.000 108.897 108.800 0.161 0.000 5.446 267 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 267 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 267 G CA 0.000 45.175 45.100 0.125 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925