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_D DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXSHFM 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 0.000 175.852 175.900 -0.081 0.000 1.272 104 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 104 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 105 N N 1.011 119.640 118.700 -0.118 0.000 2.235 105 N HA 0.704 5.444 4.740 -0.000 0.000 0.293 105 N C -0.353 175.019 175.510 -0.231 0.000 1.083 105 N CA 0.095 53.051 53.050 -0.157 0.000 0.801 105 N CB 2.829 41.212 38.487 -0.173 0.000 1.559 105 N HN 1.377 nan 8.380 nan 0.000 0.472 106 V N -1.540 118.246 119.914 -0.214 0.000 3.369 106 V HA 0.692 4.812 4.120 -0.000 0.000 0.301 106 V C -0.500 175.392 176.094 -0.337 0.000 1.184 106 V CA -0.667 61.493 62.300 -0.233 0.000 1.013 106 V CB 0.754 32.531 31.823 -0.077 0.000 1.230 106 V HN 0.434 nan 8.190 nan 0.000 0.464 107 F N 1.258 121.198 119.950 -0.016 0.000 2.313 107 F HA 0.592 5.106 4.527 -0.022 0.000 0.369 107 F C -1.915 173.871 175.800 -0.023 0.000 1.109 107 F CA -1.669 56.320 58.000 -0.018 0.000 1.132 107 F CB 0.603 39.593 39.000 -0.016 0.000 1.291 107 F HN 0.368 nan 8.300 nan 0.000 0.496 108 P HA 0.148 nan 4.420 nan 0.000 0.262 108 P C -0.098 177.234 177.300 0.053 0.000 1.182 108 P CA 0.017 63.152 63.100 0.058 0.000 0.761 108 P CB 0.435 32.152 31.700 0.028 0.000 0.795 109 R N 1.785 122.297 120.500 0.019 0.000 2.229 109 R HA 0.423 4.763 4.340 -0.000 0.000 0.328 109 R C 0.237 176.510 176.300 -0.045 0.000 1.009 109 R CA -0.486 55.607 56.100 -0.012 0.000 0.864 109 R CB -0.568 29.722 30.300 -0.016 0.000 1.085 109 R HN 0.517 nan 8.270 nan 0.000 0.453 110 T N 4.033 118.543 114.554 -0.073 0.000 2.751 110 T HA 0.154 4.503 4.350 -0.000 0.000 0.290 110 T C 1.516 176.132 174.700 -0.140 0.000 0.919 110 T CA -0.057 61.971 62.100 -0.120 0.000 1.136 110 T CB 0.167 68.930 68.868 -0.175 0.000 0.875 110 T HN 0.537 nan 8.240 nan 0.000 0.532 111 L N 2.628 123.776 121.223 -0.125 0.000 2.270 111 L HA 0.215 4.555 4.340 -0.000 0.000 0.210 111 L C 1.261 178.038 176.870 -0.154 0.000 1.104 111 L CA 0.675 55.441 54.840 -0.123 0.000 0.804 111 L CB -0.085 41.910 42.059 -0.107 0.000 0.937 111 L HN 0.627 nan 8.230 nan 0.000 0.450 112 K N -2.081 118.213 120.400 -0.177 0.000 2.607 112 K HA 0.174 4.494 4.320 -0.000 0.000 0.287 112 K C -1.919 174.635 176.600 -0.076 0.000 0.996 112 K CA -0.879 55.330 56.287 -0.130 0.000 0.876 112 K CB 0.486 32.789 32.500 -0.328 0.000 1.496 112 K HN -0.247 nan 8.250 nan 0.000 0.415 113 W N 1.633 123.060 121.300 0.211 0.000 2.181 113 W HA 0.081 4.743 4.660 0.003 0.000 0.335 113 W C 1.428 178.025 176.519 0.130 0.000 1.310 113 W CA 0.316 57.755 57.345 0.157 0.000 1.226 113 W CB 1.077 30.624 29.460 0.146 0.000 1.155 113 W HN 0.793 nan 8.180 nan 0.000 0.565 114 S N 0.990 116.872 115.700 0.304 0.000 2.575 114 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 114 S C 0.136 174.831 174.600 0.159 0.000 0.966 114 S CA -0.331 57.972 58.200 0.173 0.000 0.911 114 S CB -0.385 62.878 63.200 0.106 0.000 0.780 114 S HN 0.491 nan 8.310 nan 0.000 0.514 115 K N -0.362 120.154 120.400 0.194 0.000 2.385 115 K HA 0.523 4.843 4.320 -0.000 0.000 0.248 115 K C -0.001 176.628 176.600 0.047 0.000 0.955 115 K CA -1.052 55.289 56.287 0.090 0.000 0.816 115 K CB 1.143 33.670 32.500 0.044 0.000 1.250 115 K HN -0.144 nan 8.250 nan 0.000 0.434 116 M N 0.478 120.063 119.600 -0.025 0.000 2.510 116 M HA 0.100 4.580 4.480 -0.000 0.000 0.256 116 M C -0.252 175.897 176.300 -0.252 0.000 1.132 116 M CA 0.387 55.622 55.300 -0.108 0.000 1.105 116 M CB -0.611 31.954 32.600 -0.058 0.000 1.375 116 M HN 0.540 nan 8.290 nan 0.000 0.477 117 N N 2.140 120.713 118.700 -0.212 0.000 2.500 117 N HA 0.396 5.136 4.740 -0.000 0.000 0.236 117 N C -0.831 174.487 175.510 -0.319 0.000 1.022 117 N CA 0.042 52.934 53.050 -0.263 0.000 0.935 117 N CB 1.512 39.901 38.487 -0.164 0.000 1.147 117 N HN 0.220 nan 8.380 nan 0.000 0.512 118 L N 1.161 122.098 121.223 -0.477 0.000 2.344 118 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 118 L C 0.901 177.577 176.870 -0.323 0.000 1.035 118 L CA -0.816 53.727 54.840 -0.494 0.000 0.807 118 L CB 1.613 43.255 42.059 -0.695 0.000 1.237 118 L HN 0.366 nan 8.230 nan 0.000 0.442 119 T N -1.546 112.843 114.554 -0.274 0.000 2.885 119 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 119 T C -0.801 173.809 174.700 -0.150 0.000 1.019 119 T CA -0.656 61.321 62.100 -0.204 0.000 1.010 119 T CB 1.595 70.352 68.868 -0.185 0.000 1.022 119 T HN 0.514 nan 8.240 nan 0.000 0.466 120 Y N -0.216 119.904 120.300 -0.299 0.000 2.576 120 Y HA 0.829 5.379 4.550 -0.000 0.000 0.346 120 Y C -0.586 175.212 175.900 -0.169 0.000 1.018 120 Y CA -1.566 56.377 58.100 -0.261 0.000 1.050 120 Y CB 1.844 40.060 38.460 -0.408 0.000 1.280 120 Y HN 0.924 nan 8.280 nan 0.000 0.474 121 R N 3.251 123.745 120.500 -0.009 0.000 2.574 121 R HA 0.575 4.915 4.340 -0.000 0.000 0.288 121 R C -1.924 174.406 176.300 0.050 0.000 1.004 121 R CA -0.765 55.297 56.100 -0.064 0.000 0.895 121 R CB 1.430 31.702 30.300 -0.047 0.000 1.191 121 R HN 0.972 nan 8.270 nan 0.000 0.444 122 I N 5.832 126.429 120.570 0.045 0.000 2.281 122 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 122 I C 1.198 177.352 176.117 0.063 0.000 1.085 122 I CA -0.330 60.990 61.300 0.034 0.000 1.257 122 I CB 1.526 39.539 38.000 0.021 0.000 1.430 122 I HN 0.533 nan 8.210 nan 0.000 0.489 123 V N 5.900 125.861 119.914 0.079 0.000 2.453 123 V HA -0.121 3.998 4.120 -0.000 0.000 0.247 123 V C 0.852 177.061 176.094 0.192 0.000 1.048 123 V CA 1.437 63.813 62.300 0.127 0.000 1.049 123 V CB -1.061 30.830 31.823 0.113 0.000 0.672 123 V HN 0.986 nan 8.190 nan 0.000 0.457 124 N N -2.272 116.543 118.700 0.192 0.000 3.106 124 N HA 0.381 5.121 4.740 -0.000 0.000 0.253 124 N C -2.001 173.635 175.510 0.211 0.000 1.506 124 N CA -0.775 52.455 53.050 0.300 0.000 0.876 124 N CB 1.594 40.235 38.487 0.257 0.000 1.452 124 N HN -0.007 nan 8.380 nan 0.000 0.542 125 Y N -0.302 120.022 120.300 0.040 0.000 2.477 125 Y HA 0.362 4.912 4.550 0.001 0.000 0.347 125 Y C 0.387 175.925 175.900 -0.604 0.000 0.981 125 Y CA -0.639 57.284 58.100 -0.296 0.000 1.033 125 Y CB 2.209 40.410 38.460 -0.431 0.000 1.245 125 Y HN 0.578 nan 8.280 nan 0.000 0.455 126 T N 3.521 117.387 114.554 -1.147 0.000 2.926 126 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 126 T C -1.718 172.784 174.700 -0.331 0.000 1.059 126 T CA -1.265 60.338 62.100 -0.828 0.000 1.122 126 T CB 0.658 68.941 68.868 -0.973 0.000 0.972 126 T HN 0.450 nan 8.240 nan 0.000 0.545 127 P HA 0.050 nan 4.420 nan 0.000 0.223 127 P C 0.749 178.007 177.300 -0.070 0.000 1.151 127 P CA 0.556 63.603 63.100 -0.088 0.000 0.787 127 P CB 0.181 31.858 31.700 -0.039 0.000 0.788 128 D N -1.194 119.171 120.400 -0.058 0.000 2.269 128 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 128 D C 0.961 177.245 176.300 -0.026 0.000 0.963 128 D CA 1.071 55.060 54.000 -0.019 0.000 0.864 128 D CB -0.017 40.808 40.800 0.041 0.000 0.936 128 D HN 0.259 nan 8.370 nan 0.000 0.505 129 M N -0.544 119.020 119.600 -0.061 0.000 2.644 129 M HA 0.231 4.710 4.480 -0.000 0.000 0.304 129 M C 0.103 176.367 176.300 -0.060 0.000 1.215 129 M CA -0.786 54.483 55.300 -0.052 0.000 0.871 129 M CB 2.506 35.069 32.600 -0.063 0.000 1.740 129 M HN -0.258 nan 8.290 nan 0.000 0.464 130 T N -3.165 111.376 114.554 -0.021 0.000 2.813 130 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 130 T C 0.752 175.473 174.700 0.035 0.000 1.036 130 T CA -0.040 62.071 62.100 0.018 0.000 1.044 130 T CB 0.505 69.397 68.868 0.039 0.000 0.993 130 T HN 0.659 nan 8.240 nan 0.000 0.535 131 H N 0.487 119.526 119.070 -0.051 0.000 2.353 131 H HA -0.049 4.507 4.556 0.000 0.000 0.298 131 H C 2.639 178.034 175.328 0.111 0.000 1.103 131 H CA 2.235 58.254 56.048 -0.048 0.000 1.293 131 H CB -0.467 29.105 29.762 -0.318 0.000 1.372 131 H HN 0.699 nan 8.280 nan 0.000 0.501 132 S N 0.027 115.829 115.700 0.169 0.000 2.356 132 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 132 S C 1.972 176.619 174.600 0.079 0.000 1.032 132 S CA 1.539 59.809 58.200 0.117 0.000 1.005 132 S CB -0.112 63.129 63.200 0.068 0.000 0.867 132 S HN 0.510 nan 8.310 nan 0.000 0.449 133 E N -0.038 120.187 120.200 0.041 0.000 2.058 133 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 133 E C 2.166 178.727 176.600 -0.066 0.000 0.997 133 E CA 1.537 57.931 56.400 -0.010 0.000 0.801 133 E CB -0.259 29.428 29.700 -0.021 0.000 0.746 133 E HN 0.380 nan 8.360 nan 0.000 0.450 134 V N 1.425 121.299 119.914 -0.068 0.000 2.295 134 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 134 V C 2.028 177.980 176.094 -0.237 0.000 1.049 134 V CA 1.992 64.141 62.300 -0.251 0.000 1.024 134 V CB -0.470 31.280 31.823 -0.121 0.000 0.648 134 V HN 0.246 nan 8.190 nan 0.000 0.447 135 E N -0.292 119.966 120.200 0.096 0.000 2.085 135 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 135 E C 2.291 178.987 176.600 0.161 0.000 0.994 135 E CA 1.196 57.733 56.400 0.229 0.000 0.801 135 E CB -0.132 29.743 29.700 0.290 0.000 0.743 135 E HN 0.364 nan 8.360 nan 0.000 0.453 136 K N 0.608 121.050 120.400 0.070 0.000 2.057 136 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 136 K C 1.892 178.494 176.600 0.003 0.000 1.050 136 K CA 1.198 57.510 56.287 0.041 0.000 0.935 136 K CB -0.761 31.741 32.500 0.003 0.000 0.715 136 K HN 0.129 nan 8.250 nan 0.000 0.439 137 A N 0.553 123.321 122.820 -0.087 0.000 1.859 137 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 137 A C 2.070 179.677 177.584 0.038 0.000 1.198 137 A CA 1.745 53.724 52.037 -0.097 0.000 0.629 137 A CB -0.897 17.918 19.000 -0.308 0.000 0.830 137 A HN 0.219 nan 8.150 nan 0.000 0.446 138 F N 0.061 120.047 119.950 0.060 0.000 2.171 138 F HA -0.073 4.454 4.527 0.000 0.000 0.300 138 F C 2.206 178.076 175.800 0.117 0.000 1.090 138 F CA 1.352 59.394 58.000 0.070 0.000 1.293 138 F CB -0.692 38.367 39.000 0.098 0.000 1.013 138 F HN 0.240 nan 8.300 nan 0.000 0.486 139 K N 0.719 121.327 120.400 0.346 0.000 2.032 139 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 139 K C 2.293 179.031 176.600 0.230 0.000 1.048 139 K CA 1.646 58.116 56.287 0.306 0.000 0.927 139 K CB -0.158 32.491 32.500 0.250 0.000 0.712 139 K HN 0.123 nan 8.250 nan 0.000 0.441 140 K N -0.101 120.396 120.400 0.162 0.000 2.057 140 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 140 K C 1.977 178.743 176.600 0.277 0.000 1.049 140 K CA 1.182 57.531 56.287 0.103 0.000 0.931 140 K CB -0.153 32.238 32.500 -0.182 0.000 0.714 140 K HN 0.232 nan 8.250 nan 0.000 0.440 141 A N 0.608 123.644 122.820 0.360 0.000 1.902 141 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 141 A C 1.893 179.541 177.584 0.106 0.000 1.181 141 A CA 1.362 53.517 52.037 0.197 0.000 0.623 141 A CB -0.793 18.238 19.000 0.053 0.000 0.818 141 A HN 0.332 nan 8.150 nan 0.000 0.443 142 F N 0.105 120.104 119.950 0.082 0.000 2.171 142 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 142 F C 2.225 178.003 175.800 -0.036 0.000 1.090 142 F CA 1.666 59.479 58.000 -0.311 0.000 1.293 142 F CB -0.269 38.234 39.000 -0.829 0.000 1.013 142 F HN 0.207 nan 8.300 nan 0.000 0.486 143 K N 0.465 121.002 120.400 0.228 0.000 2.147 143 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 143 K C 2.033 178.723 176.600 0.151 0.000 1.049 143 K CA 1.124 57.536 56.287 0.208 0.000 0.936 143 K CB -0.229 32.367 32.500 0.160 0.000 0.722 143 K HN 0.099 nan 8.250 nan 0.000 0.446 144 V N 0.203 120.149 119.914 0.053 0.000 2.324 144 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 144 V C 1.663 177.639 176.094 -0.197 0.000 1.060 144 V CA 2.174 64.391 62.300 -0.138 0.000 1.042 144 V CB -0.519 31.041 31.823 -0.439 0.000 0.650 144 V HN 0.478 nan 8.190 nan 0.000 0.450 145 W N -0.181 121.244 121.300 0.208 0.000 2.588 145 W HA -0.011 4.650 4.660 0.002 0.000 0.277 145 W C 2.829 179.497 176.519 0.247 0.000 1.221 145 W CA 0.767 58.244 57.345 0.220 0.000 1.355 145 W CB -0.573 29.030 29.460 0.239 0.000 1.083 145 W HN 0.248 nan 8.180 nan 0.000 0.581 146 S N -0.245 115.776 115.700 0.535 0.000 2.423 146 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 146 S C 1.297 176.031 174.600 0.223 0.000 1.014 146 S CA 1.492 59.916 58.200 0.374 0.000 0.965 146 S CB -0.499 62.953 63.200 0.421 0.000 0.785 146 S HN 0.070 nan 8.310 nan 0.000 0.495 147 D N 1.505 122.023 120.400 0.196 0.000 2.218 147 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 147 D C 1.679 178.052 176.300 0.121 0.000 0.976 147 D CA 1.411 55.490 54.000 0.132 0.000 0.853 147 D CB 0.066 40.928 40.800 0.104 0.000 0.939 147 D HN 0.596 nan 8.370 nan 0.000 0.481 148 V N -2.835 117.172 119.914 0.154 0.000 3.253 148 V HA 0.366 4.486 4.120 -0.000 0.000 0.320 148 V C 0.325 176.522 176.094 0.171 0.000 1.442 148 V CA 0.256 62.644 62.300 0.146 0.000 1.097 148 V CB 0.171 32.083 31.823 0.148 0.000 1.008 148 V HN 0.062 nan 8.190 nan 0.000 0.463 149 T N -3.579 111.077 114.554 0.171 0.000 2.778 149 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 149 T C -2.801 171.957 174.700 0.098 0.000 1.144 149 T CA -1.004 61.190 62.100 0.156 0.000 1.010 149 T CB 1.432 70.406 68.868 0.177 0.000 1.325 149 T HN -0.013 nan 8.240 nan 0.000 0.515 150 P HA 0.336 nan 4.420 nan 0.000 0.249 150 P C 0.001 177.269 177.300 -0.053 0.000 1.229 150 P CA -0.159 62.958 63.100 0.028 0.000 0.788 150 P CB -0.151 31.578 31.700 0.047 0.000 1.072 151 L N 0.678 121.832 121.223 -0.116 0.000 2.453 151 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 151 L C 0.639 177.284 176.870 -0.376 0.000 1.182 151 L CA 0.353 54.987 54.840 -0.342 0.000 0.858 151 L CB 0.073 41.846 42.059 -0.477 0.000 1.120 151 L HN 0.011 nan 8.230 nan 0.000 0.474 152 N N 2.819 121.194 118.700 -0.541 0.000 2.272 152 N HA 0.566 5.306 4.740 -0.000 0.000 0.305 152 N C -1.276 173.805 175.510 -0.715 0.000 1.103 152 N CA -0.429 52.367 53.050 -0.423 0.000 0.791 152 N CB 2.202 40.567 38.487 -0.204 0.000 1.356 152 N HN 0.207 nan 8.380 nan 0.000 0.486 153 F N 0.040 119.904 119.950 -0.144 0.000 2.539 153 F HA 0.391 4.917 4.527 -0.001 0.000 0.318 153 F C 0.292 176.011 175.800 -0.135 0.000 1.135 153 F CA -0.453 57.401 58.000 -0.243 0.000 0.915 153 F CB 2.119 40.840 39.000 -0.464 0.000 1.176 153 F HN 0.082 nan 8.300 nan 0.000 0.440 154 T N 3.187 117.724 114.554 -0.029 0.000 2.863 154 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 154 T C -0.493 173.975 174.700 -0.386 0.000 1.009 154 T CA -0.822 61.204 62.100 -0.123 0.000 0.989 154 T CB 1.782 70.577 68.868 -0.121 0.000 1.004 154 T HN 0.382 nan 8.240 nan 0.000 0.455 155 R N 2.986 123.178 120.500 -0.512 0.000 2.265 155 R HA 0.426 4.766 4.340 -0.000 0.000 0.314 155 R C -0.978 175.036 176.300 -0.477 0.000 1.053 155 R CA -0.380 55.192 56.100 -0.880 0.000 0.931 155 R CB 0.301 30.169 30.300 -0.720 0.000 1.024 155 R HN 0.576 nan 8.270 nan 0.000 0.457 156 L N 4.042 124.996 121.223 -0.448 0.000 2.309 156 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 156 L C 1.444 178.173 176.870 -0.235 0.000 1.036 156 L CA -0.621 54.086 54.840 -0.220 0.000 0.806 156 L CB 1.745 43.716 42.059 -0.147 0.000 1.220 156 L HN 0.644 nan 8.230 nan 0.000 0.429 157 H N 0.712 119.746 119.070 -0.061 0.000 2.525 157 H HA 0.094 4.650 4.556 0.000 0.000 0.275 157 H C -0.710 174.625 175.328 0.013 0.000 0.984 157 H CA 0.406 56.451 56.048 -0.005 0.000 1.264 157 H CB 0.671 30.438 29.762 0.008 0.000 1.432 157 H HN 0.686 nan 8.280 nan 0.000 0.549 158 D N -1.417 119.041 120.400 0.095 0.000 2.583 158 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 158 D C 0.427 176.742 176.300 0.024 0.000 1.209 158 D CA -0.219 53.818 54.000 0.061 0.000 0.848 158 D CB 1.655 42.493 40.800 0.063 0.000 1.431 158 D HN 0.215 nan 8.370 nan 0.000 0.436 159 G N -0.418 108.394 108.800 0.019 0.000 2.741 159 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.222 159 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.222 159 G C -0.204 174.692 174.900 -0.007 0.000 1.364 159 G CA -0.382 44.721 45.100 0.005 0.000 0.866 159 G HN 1.202 nan 8.290 nan 0.000 0.555 160 I N -1.206 119.356 120.570 -0.014 0.000 2.496 160 I HA 0.712 4.882 4.170 -0.000 0.000 0.285 160 I C 0.672 176.770 176.117 -0.032 0.000 1.080 160 I CA 0.263 61.550 61.300 -0.022 0.000 1.404 160 I CB 1.004 38.991 38.000 -0.022 0.000 1.403 160 I HN 1.459 nan 8.210 nan 0.000 0.539 161 A N 4.246 127.044 122.820 -0.036 0.000 2.386 161 A HA 0.507 4.827 4.320 -0.000 0.000 0.308 161 A C 0.487 178.045 177.584 -0.043 0.000 1.128 161 A CA -0.651 51.351 52.037 -0.059 0.000 0.789 161 A CB 0.880 19.836 19.000 -0.074 0.000 1.325 161 A HN 0.789 nan 8.150 nan 0.000 0.437 162 D N 0.069 120.412 120.400 -0.094 0.000 2.084 162 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 162 D C 0.306 176.608 176.300 0.004 0.000 0.990 162 D CA 1.725 55.664 54.000 -0.100 0.000 0.826 162 D CB -0.023 40.495 40.800 -0.471 0.000 0.971 162 D HN 0.491 nan 8.370 nan 0.000 0.453 163 I N 2.212 122.764 120.570 -0.031 0.000 2.307 163 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 163 I C -0.074 176.097 176.117 0.091 0.000 1.054 163 I CA -0.329 61.015 61.300 0.072 0.000 1.218 163 I CB 0.856 38.886 38.000 0.051 0.000 1.398 163 I HN -0.242 nan 8.210 nan 0.000 0.475 164 M N 7.206 126.865 119.600 0.099 0.000 2.144 164 M HA 0.460 4.940 4.480 -0.000 0.000 0.356 164 M C -0.368 176.014 176.300 0.137 0.000 1.217 164 M CA -0.223 55.135 55.300 0.096 0.000 1.087 164 M CB 1.211 33.855 32.600 0.074 0.000 1.609 164 M HN 0.377 nan 8.290 nan 0.000 0.467 165 I N 2.755 123.382 120.570 0.096 0.000 2.404 165 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 165 I C 0.081 176.232 176.117 0.056 0.000 0.992 165 I CA -0.213 61.112 61.300 0.043 0.000 1.149 165 I CB 1.808 39.681 38.000 -0.212 0.000 1.315 165 I HN 0.792 nan 8.210 nan 0.000 0.446 166 S N 4.672 120.432 115.700 0.100 0.000 2.596 166 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 166 S C -1.172 173.414 174.600 -0.022 0.000 1.155 166 S CA -0.848 57.405 58.200 0.087 0.000 0.827 166 S CB 1.502 64.778 63.200 0.126 0.000 1.130 166 S HN 0.266 nan 8.310 nan 0.000 0.467 167 F N 0.615 120.630 119.950 0.109 0.000 2.458 167 F HA 0.822 5.349 4.527 0.001 0.000 0.336 167 F C 0.965 176.807 175.800 0.071 0.000 1.114 167 F CA 0.140 58.199 58.000 0.099 0.000 0.987 167 F CB 2.257 41.291 39.000 0.057 0.000 1.130 167 F HN 1.108 nan 8.300 nan 0.000 0.458 168 G N 2.604 111.530 108.800 0.211 0.000 2.684 168 G HA2 0.729 4.689 3.960 -0.000 0.000 0.290 168 G HA3 0.729 4.689 3.960 -0.000 0.000 0.290 168 G C -1.724 173.321 174.900 0.241 0.000 1.425 168 G CA -0.860 44.339 45.100 0.165 0.000 0.822 168 G HN 0.758 nan 8.290 nan 0.000 0.482 169 I N -2.991 117.745 120.570 0.277 0.000 3.042 169 I HA 0.703 4.873 4.170 -0.000 0.000 0.310 169 I C 0.428 176.762 176.117 0.361 0.000 1.117 169 I CA -1.109 60.378 61.300 0.313 0.000 1.003 169 I CB 2.290 40.406 38.000 0.193 0.000 1.228 169 I HN 0.555 nan 8.210 nan 0.000 0.443 170 K N 1.337 121.949 120.400 0.352 0.000 2.004 170 K HA -0.295 4.024 4.320 -0.000 0.000 0.116 170 K C 0.163 176.918 176.600 0.258 0.000 1.340 170 K CA 1.700 58.147 56.287 0.268 0.000 0.509 170 K CB -1.273 31.323 32.500 0.160 0.000 0.538 170 K HN 0.969 nan 8.250 nan 0.000 0.955 171 E N 3.171 123.435 120.200 0.105 0.000 2.217 171 E HA 0.044 4.394 4.350 -0.000 0.000 0.279 171 E C 0.581 177.160 176.600 -0.035 0.000 1.068 171 E CA 0.275 56.642 56.400 -0.055 0.000 0.882 171 E CB 0.072 29.715 29.700 -0.094 0.000 1.039 171 E HN 0.547 nan 8.360 nan 0.000 0.418 172 H N 3.088 122.113 119.070 -0.075 0.000 2.767 172 H HA 0.360 4.917 4.556 0.001 0.000 0.260 172 H C 0.706 175.981 175.328 -0.088 0.000 1.172 172 H CA 0.076 56.093 56.048 -0.051 0.000 1.048 172 H CB 0.598 30.359 29.762 -0.001 0.000 1.697 172 H HN 0.621 nan 8.280 nan 0.000 0.606 173 G N 2.380 110.973 108.800 -0.345 0.000 2.205 173 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.180 173 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.180 173 G C 0.203 174.938 174.900 -0.276 0.000 1.004 173 G CA 0.237 45.187 45.100 -0.249 0.000 0.670 173 G HN 0.524 nan 8.290 nan 0.000 0.496 174 D N -0.964 119.214 120.400 -0.369 0.000 2.500 174 D HA 0.357 4.997 4.640 -0.000 0.000 0.217 174 D C 1.113 177.351 176.300 -0.104 0.000 1.159 174 D CA -0.558 53.306 54.000 -0.226 0.000 0.828 174 D CB -0.333 40.471 40.800 0.008 0.000 1.039 174 D HN 0.506 nan 8.370 nan 0.000 0.512 175 F N -0.633 119.173 119.950 -0.239 0.000 2.953 175 F HA -0.245 4.287 4.527 0.008 0.000 0.292 175 F C -0.676 174.857 175.800 -0.445 0.000 0.747 175 F CA 0.255 58.071 58.000 -0.307 0.000 1.222 175 F CB -2.538 36.277 39.000 -0.308 0.000 1.457 175 F HN 0.095 nan 8.300 nan 0.000 0.383 176 Y N 1.260 121.436 120.300 -0.207 0.000 2.960 176 Y HA 0.391 4.941 4.550 0.001 0.000 0.343 176 Y C -1.904 173.844 175.900 -0.253 0.000 1.106 176 Y CA -2.863 55.084 58.100 -0.255 0.000 1.221 176 Y CB 0.121 38.285 38.460 -0.494 0.000 1.232 176 Y HN -0.154 nan 8.280 nan 0.000 0.577 177 P HA 0.004 nan 4.420 nan 0.000 0.272 177 P C -0.296 177.064 177.300 0.100 0.000 1.223 177 P CA 0.088 63.175 63.100 -0.023 0.000 0.784 177 P CB 0.992 32.706 31.700 0.024 0.000 0.923 178 F N 1.353 121.510 119.950 0.346 0.000 2.368 178 F HA 0.174 4.702 4.527 0.002 0.000 0.308 178 F C 1.585 177.470 175.800 0.142 0.000 1.198 178 F CA 0.158 58.295 58.000 0.229 0.000 1.130 178 F CB 0.075 39.178 39.000 0.173 0.000 1.300 178 F HN 0.322 nan 8.300 nan 0.000 0.537 179 D N -1.294 119.302 120.400 0.327 0.000 2.620 179 D HA 0.351 4.991 4.640 -0.000 0.000 0.260 179 D C 0.630 176.998 176.300 0.114 0.000 1.367 179 D CA 0.270 54.376 54.000 0.177 0.000 0.805 179 D CB -0.013 40.872 40.800 0.143 0.000 1.096 179 D HN 0.776 nan 8.370 nan 0.000 0.488 180 G N 1.101 109.969 108.800 0.114 0.000 2.698 180 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 180 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 180 G C -2.586 172.322 174.900 0.013 0.000 1.352 180 G CA -0.780 44.356 45.100 0.059 0.000 0.879 180 G HN 0.240 nan 8.290 nan 0.000 0.567 181 P HA 0.340 nan 4.420 nan 0.000 0.264 181 P C 0.667 177.949 177.300 -0.030 0.000 1.179 181 P CA 1.441 64.519 63.100 -0.038 0.000 0.763 181 P CB 0.484 32.164 31.700 -0.033 0.000 0.806 182 S N 0.779 116.453 115.700 -0.044 0.000 3.633 182 S HA 0.005 4.475 4.470 -0.000 0.000 0.637 182 S C 0.954 175.520 174.600 -0.056 0.000 2.289 182 S CA 0.942 59.123 58.200 -0.031 0.000 2.476 182 S CB -1.795 61.407 63.200 0.003 0.000 0.330 182 S HN 1.154 nan 8.310 nan 0.000 1.787 183 G N 0.597 109.371 108.800 -0.043 0.000 2.565 183 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.295 183 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.295 183 G C -0.099 174.770 174.900 -0.052 0.000 1.165 183 G CA 0.201 45.285 45.100 -0.026 0.000 0.977 183 G HN 1.438 nan 8.290 nan 0.000 0.546 184 L N 1.685 122.919 121.223 0.018 0.000 2.559 184 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 184 L C 1.784 178.611 176.870 -0.072 0.000 1.205 184 L CA -0.083 54.794 54.840 0.061 0.000 0.907 184 L CB 0.374 42.603 42.059 0.282 0.000 1.153 184 L HN 0.485 nan 8.230 nan 0.000 0.490 185 L N 3.460 124.597 121.223 -0.144 0.000 2.388 185 L HA 0.417 4.756 4.340 -0.000 0.000 0.209 185 L C 0.677 177.443 176.870 -0.173 0.000 1.061 185 L CA 0.283 54.979 54.840 -0.239 0.000 0.834 185 L CB 0.113 41.967 42.059 -0.342 0.000 1.029 185 L HN 0.793 nan 8.230 nan 0.000 0.473 186 A N -0.658 122.089 122.820 -0.122 0.000 2.581 186 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 186 A C -1.494 176.043 177.584 -0.078 0.000 1.035 186 A CA -0.663 51.219 52.037 -0.258 0.000 0.684 186 A CB 0.795 19.499 19.000 -0.493 0.000 1.282 186 A HN 0.307 nan 8.150 nan 0.000 0.417 187 H N -0.528 118.528 119.070 -0.024 0.000 2.985 187 H HA 0.905 5.462 4.556 0.003 0.000 0.360 187 H C -0.679 174.467 175.328 -0.303 0.000 1.221 187 H CA -0.682 55.264 56.048 -0.171 0.000 1.121 187 H CB 1.850 31.456 29.762 -0.259 0.000 1.854 187 H HN 1.705 nan 8.280 nan 0.000 0.551 188 A N 1.560 124.288 122.820 -0.154 0.000 2.549 188 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 188 A C -1.856 175.590 177.584 -0.230 0.000 1.061 188 A CA -0.739 51.228 52.037 -0.117 0.000 0.690 188 A CB 1.473 20.479 19.000 0.009 0.000 1.287 188 A HN 0.412 nan 8.150 nan 0.000 0.402 189 F N 1.662 121.547 119.950 -0.107 0.000 2.379 189 F HA 0.544 5.069 4.527 -0.003 0.000 0.332 189 F C -1.804 173.963 175.800 -0.056 0.000 1.096 189 F CA -1.864 56.063 58.000 -0.121 0.000 1.105 189 F CB 1.018 39.975 39.000 -0.071 0.000 1.189 189 F HN 0.305 nan 8.300 nan 0.000 0.515 190 P HA 0.165 nan 4.420 nan 0.000 0.273 190 P C -2.647 174.614 177.300 -0.065 0.000 1.250 190 P CA -1.340 61.758 63.100 -0.002 0.000 0.793 190 P CB -0.217 31.443 31.700 -0.067 0.000 1.011 191 P HA 0.292 nan 4.420 nan 0.000 0.266 191 P C 0.231 177.110 177.300 -0.701 0.000 1.193 191 P CA 1.013 63.599 63.100 -0.857 0.000 0.770 191 P CB -0.003 30.966 31.700 -1.219 0.000 0.836 192 G N 1.767 110.029 108.800 -0.896 0.000 2.368 192 G HA2 0.221 4.181 3.960 -0.000 0.000 0.302 192 G HA3 0.221 4.181 3.960 -0.000 0.000 0.302 192 G C -3.330 171.479 174.900 -0.151 0.000 1.329 192 G CA -0.878 43.983 45.100 -0.398 0.000 0.935 192 G HN 0.377 nan 8.290 nan 0.000 0.590 193 P HA 0.315 nan 4.420 nan 0.000 0.274 193 P C 0.790 178.101 177.300 0.018 0.000 1.256 193 P CA 0.427 63.549 63.100 0.037 0.000 0.795 193 P CB 0.544 32.258 31.700 0.023 0.000 1.038 194 N N -1.274 117.426 118.700 0.000 0.000 1.347 194 N HA -0.335 4.405 4.740 -0.000 0.000 0.148 194 N C 1.069 176.487 175.510 -0.153 0.000 0.780 194 N CA 1.585 54.580 53.050 -0.092 0.000 1.015 194 N CB -1.954 36.502 38.487 -0.052 0.000 1.262 194 N HN 0.457 nan 8.380 nan 0.000 0.496 195 Y N 1.450 121.625 120.300 -0.208 0.000 2.403 195 Y HA 0.034 4.585 4.550 0.002 0.000 0.291 195 Y C 1.960 177.629 175.900 -0.385 0.000 1.143 195 Y CA 0.897 58.721 58.100 -0.461 0.000 1.257 195 Y CB -0.527 37.357 38.460 -0.961 0.000 0.984 195 Y HN 0.458 nan 8.280 nan 0.000 0.550 196 G N -0.240 108.541 108.800 -0.032 0.000 2.265 196 G HA2 0.286 4.246 3.960 -0.000 0.000 0.240 196 G HA3 0.286 4.246 3.960 -0.000 0.000 0.240 196 G C 1.154 176.207 174.900 0.255 0.000 1.270 196 G CA 0.414 45.563 45.100 0.081 0.000 0.901 196 G HN 0.647 nan 8.290 nan 0.000 0.507 197 G N 2.417 111.424 108.800 0.345 0.000 2.320 197 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.242 197 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.242 197 G C 0.342 175.441 174.900 0.331 0.000 1.033 197 G CA 0.454 45.848 45.100 0.489 0.000 0.620 197 G HN 0.815 nan 8.290 nan 0.000 0.517 198 D N 1.198 121.754 120.400 0.259 0.000 2.382 198 D HA 0.589 5.229 4.640 -0.000 0.000 0.240 198 D C 0.520 176.905 176.300 0.142 0.000 1.146 198 D CA 1.145 55.255 54.000 0.184 0.000 0.897 198 D CB 1.253 42.134 40.800 0.134 0.000 1.197 198 D HN 1.027 nan 8.370 nan 0.000 0.432 199 A N 1.679 124.538 122.820 0.066 0.000 2.359 199 A HA 0.505 4.825 4.320 -0.000 0.000 0.303 199 A C -1.176 176.339 177.584 -0.114 0.000 1.066 199 A CA -0.668 51.317 52.037 -0.086 0.000 0.730 199 A CB 0.720 19.740 19.000 0.033 0.000 1.211 199 A HN 0.665 nan 8.150 nan 0.000 0.439 200 H N 0.657 119.565 119.070 -0.270 0.000 2.469 200 H HA 0.611 5.167 4.556 -0.001 0.000 0.342 200 H C -1.492 173.461 175.328 -0.625 0.000 1.115 200 H CA -0.500 55.389 56.048 -0.265 0.000 1.204 200 H CB 1.880 31.594 29.762 -0.079 0.000 1.492 200 H HN 0.576 nan 8.280 nan 0.000 0.499 201 F N 0.835 120.627 119.950 -0.263 0.000 2.495 201 F HA 0.111 4.639 4.527 0.002 0.000 0.327 201 F C 0.181 175.721 175.800 -0.433 0.000 1.103 201 F CA -0.975 56.751 58.000 -0.457 0.000 0.949 201 F CB 1.480 39.924 39.000 -0.927 0.000 1.142 201 F HN 0.516 nan 8.300 nan 0.000 0.457 202 D N 2.213 122.289 120.400 -0.541 0.000 2.352 202 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 202 D C 0.186 176.559 176.300 0.122 0.000 1.224 202 D CA 0.168 53.712 54.000 -0.759 0.000 0.879 202 D CB 0.582 40.746 40.800 -1.060 0.000 1.057 202 D HN 0.413 nan 8.370 nan 0.000 0.491 203 D N 2.588 123.121 120.400 0.223 0.000 2.352 203 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 203 D C 0.079 176.470 176.300 0.152 0.000 1.148 203 D CA 0.035 54.248 54.000 0.355 0.000 0.844 203 D CB 0.306 41.305 40.800 0.332 0.000 0.933 203 D HN 0.376 nan 8.370 nan 0.000 0.507 204 D N -0.169 120.263 120.400 0.053 0.000 2.349 204 D HA 0.003 4.643 4.640 -0.000 0.000 0.214 204 D C 0.372 176.611 176.300 -0.101 0.000 1.063 204 D CA 0.162 54.158 54.000 -0.005 0.000 0.847 204 D CB 0.616 41.424 40.800 0.013 0.000 0.933 204 D HN 0.208 nan 8.370 nan 0.000 0.513 205 E N 0.432 120.505 120.200 -0.213 0.000 2.349 205 E HA 0.201 4.551 4.350 -0.000 0.000 0.262 205 E C 0.031 176.322 176.600 -0.515 0.000 1.088 205 E CA 0.005 56.133 56.400 -0.453 0.000 0.899 205 E CB 0.745 29.897 29.700 -0.913 0.000 1.044 205 E HN -0.193 nan 8.360 nan 0.000 0.420 206 T N 2.062 116.343 114.554 -0.456 0.000 2.727 206 T HA 0.237 4.587 4.350 -0.000 0.000 0.298 206 T C -0.470 173.984 174.700 -0.410 0.000 0.942 206 T CA -0.362 61.536 62.100 -0.337 0.000 0.997 206 T CB -0.098 68.635 68.868 -0.224 0.000 0.917 206 T HN 0.193 nan 8.240 nan 0.000 0.487 207 W N 2.030 123.323 121.300 -0.011 0.000 2.376 207 W HA 0.560 5.220 4.660 -0.001 0.000 0.322 207 W C 0.809 177.300 176.519 -0.046 0.000 1.160 207 W CA -0.540 56.801 57.345 -0.006 0.000 1.218 207 W CB 1.283 30.745 29.460 0.003 0.000 1.205 207 W HN 0.418 nan 8.180 nan 0.000 0.559 208 T N 0.227 114.917 114.554 0.227 0.000 2.864 208 T HA 0.244 4.594 4.350 -0.000 0.000 0.299 208 T C 0.474 175.239 174.700 0.108 0.000 1.166 208 T CA -0.591 61.567 62.100 0.098 0.000 1.007 208 T CB 1.591 70.467 68.868 0.013 0.000 1.219 208 T HN 0.258 nan 8.240 nan 0.000 0.506 209 S N 0.927 116.662 115.700 0.060 0.000 2.528 209 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 209 S C 0.981 175.643 174.600 0.103 0.000 0.985 209 S CA 0.156 58.393 58.200 0.062 0.000 0.914 209 S CB 0.066 63.277 63.200 0.018 0.000 0.776 209 S HN 0.592 nan 8.310 nan 0.000 0.526 210 S N 0.836 116.580 115.700 0.074 0.000 4.355 210 S HA 0.264 4.734 4.470 -0.000 0.000 0.201 210 S C 1.360 175.885 174.600 -0.124 0.000 1.044 210 S CA -0.008 58.230 58.200 0.063 0.000 1.777 210 S CB 0.190 63.392 63.200 0.002 0.000 0.797 210 S HN 0.446 nan 8.310 nan 0.000 0.774 211 S N -0.288 115.200 115.700 -0.353 0.000 2.604 211 S HA 0.299 4.768 4.470 -0.000 0.000 0.235 211 S C 0.354 174.736 174.600 -0.363 0.000 1.043 211 S CA -0.193 57.602 58.200 -0.674 0.000 0.997 211 S CB -0.208 62.456 63.200 -0.895 0.000 0.956 211 S HN 0.337 nan 8.310 nan 0.000 0.535 212 K N 2.165 122.425 120.400 -0.233 0.000 2.155 212 K HA 0.472 4.792 4.320 -0.000 0.000 0.240 212 K C 0.436 176.906 176.600 -0.217 0.000 1.193 212 K CA 0.503 56.672 56.287 -0.198 0.000 1.104 212 K CB -0.727 31.692 32.500 -0.136 0.000 1.558 212 K HN 0.572 nan 8.250 nan 0.000 0.313 213 G N 1.834 110.441 108.800 -0.321 0.000 2.260 213 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.250 213 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.250 213 G C -1.940 172.589 174.900 -0.619 0.000 1.340 213 G CA -0.931 43.912 45.100 -0.428 0.000 1.056 213 G HN 0.252 nan 8.290 nan 0.000 0.471 214 Y N 1.793 121.854 120.300 -0.398 0.000 2.335 214 Y HA 0.474 5.025 4.550 0.001 0.000 0.339 214 Y C 0.978 176.906 175.900 0.046 0.000 0.987 214 Y CA -0.813 57.003 58.100 -0.472 0.000 1.140 214 Y CB 1.361 39.367 38.460 -0.756 0.000 1.173 214 Y HN 0.508 nan 8.280 nan 0.000 0.486 215 N N 4.012 122.968 118.700 0.425 0.000 2.417 215 N HA -0.095 4.645 4.740 -0.000 0.000 0.272 215 N C 0.970 176.760 175.510 0.467 0.000 1.304 215 N CA 0.036 53.375 53.050 0.482 0.000 0.906 215 N CB 0.604 39.468 38.487 0.628 0.000 1.135 215 N HN 0.793 nan 8.380 nan 0.000 0.483 216 L N 6.928 128.360 121.223 0.348 0.000 2.046 216 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 216 L C 1.891 178.742 176.870 -0.032 0.000 1.077 216 L CA 1.687 56.576 54.840 0.082 0.000 0.747 216 L CB -1.057 40.876 42.059 -0.209 0.000 0.896 216 L HN 0.663 nan 8.230 nan 0.000 0.432 217 F N -0.330 119.566 119.950 -0.090 0.000 2.095 217 F HA -0.253 4.274 4.527 0.001 0.000 0.298 217 F C 2.027 177.741 175.800 -0.143 0.000 1.104 217 F CA 1.975 59.890 58.000 -0.143 0.000 1.232 217 F CB -0.582 38.337 39.000 -0.134 0.000 0.987 217 F HN 0.075 nan 8.300 nan 0.000 0.475 218 L N -0.359 120.576 121.223 -0.481 0.000 2.017 218 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 218 L C 2.460 179.180 176.870 -0.250 0.000 1.073 218 L CA 1.316 55.813 54.840 -0.570 0.000 0.745 218 L CB -0.889 41.086 42.059 -0.140 0.000 0.894 218 L HN 0.071 nan 8.230 nan 0.000 0.432 219 V N 0.119 120.063 119.914 0.051 0.000 2.343 219 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 219 V C 2.758 178.854 176.094 0.003 0.000 1.051 219 V CA 1.814 64.193 62.300 0.131 0.000 1.036 219 V CB -1.003 31.035 31.823 0.357 0.000 0.654 219 V HN 0.487 nan 8.190 nan 0.000 0.451 220 A N 0.089 122.837 122.820 -0.120 0.000 1.902 220 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 220 A C 2.439 179.573 177.584 -0.750 0.000 1.181 220 A CA 2.156 53.931 52.037 -0.437 0.000 0.623 220 A CB -0.812 17.958 19.000 -0.384 0.000 0.818 220 A HN 0.581 nan 8.150 nan 0.000 0.443 221 A N -0.930 121.584 122.820 -0.511 0.000 1.902 221 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 221 A C 1.994 179.606 177.584 0.046 0.000 1.181 221 A CA 2.100 53.954 52.037 -0.305 0.000 0.623 221 A CB -0.915 17.652 19.000 -0.722 0.000 0.818 221 A HN 0.817 nan 8.150 nan 0.000 0.443 222 H N -0.346 118.642 119.070 -0.137 0.000 2.293 222 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 222 H C 1.997 177.228 175.328 -0.162 0.000 1.082 222 H CA 1.945 57.961 56.048 -0.053 0.000 1.308 222 H CB 0.069 29.805 29.762 -0.042 0.000 1.375 222 H HN 0.365 nan 8.280 nan 0.000 0.495 223 E N 0.325 120.484 120.200 -0.069 0.000 2.077 223 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 223 E C 2.302 178.855 176.600 -0.079 0.000 0.989 223 E CA 1.128 57.459 56.400 -0.115 0.000 0.800 223 E CB -0.525 28.998 29.700 -0.295 0.000 0.746 223 E HN 0.628 nan 8.360 nan 0.000 0.452 224 F N 0.531 120.413 119.950 -0.114 0.000 2.293 224 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 224 F C 2.443 178.008 175.800 -0.393 0.000 1.086 224 F CA 0.263 58.143 58.000 -0.200 0.000 1.375 224 F CB -0.327 38.483 39.000 -0.317 0.000 1.045 224 F HN 0.127 nan 8.300 nan 0.000 0.516 225 G N 0.009 108.627 108.800 -0.304 0.000 2.469 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 225 G C 1.354 175.989 174.900 -0.442 0.000 1.150 225 G CA 0.984 45.648 45.100 -0.727 0.000 0.763 225 G HN 0.325 nan 8.290 nan 0.000 0.561 226 H N 0.830 119.751 119.070 -0.250 0.000 2.326 226 H HA 0.007 4.564 4.556 0.002 0.000 0.301 226 H C 3.052 178.342 175.328 -0.063 0.000 1.081 226 H CA 1.353 57.286 56.048 -0.191 0.000 1.334 226 H CB -0.587 29.055 29.762 -0.201 0.000 1.385 226 H HN 0.287 nan 8.280 nan 0.000 0.504 227 S N 0.593 116.389 115.700 0.161 0.000 2.420 227 S HA -0.094 4.376 4.470 -0.000 0.000 0.237 227 S C 2.230 177.052 174.600 0.371 0.000 1.023 227 S CA 0.800 59.166 58.200 0.277 0.000 0.991 227 S CB -0.168 63.231 63.200 0.331 0.000 0.792 227 S HN 0.298 nan 8.310 nan 0.000 0.488 228 L N -0.282 121.054 121.223 0.188 0.000 2.529 228 L HA 0.251 4.591 4.340 -0.000 0.000 0.223 228 L C 1.708 178.724 176.870 0.242 0.000 1.113 228 L CA 0.548 55.550 54.840 0.270 0.000 0.861 228 L CB -0.058 41.975 42.059 -0.043 0.000 1.012 228 L HN 0.529 nan 8.230 nan 0.000 0.461 229 G N 0.020 108.865 108.800 0.074 0.000 2.205 229 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.180 229 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.180 229 G C 0.069 174.956 174.900 -0.023 0.000 1.004 229 G CA -0.646 44.462 45.100 0.013 0.000 0.670 229 G HN 0.089 nan 8.290 nan 0.000 0.496 230 L N 1.480 122.662 121.223 -0.068 0.000 2.331 230 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 230 L C 0.563 177.405 176.870 -0.047 0.000 1.106 230 L CA -0.631 54.157 54.840 -0.088 0.000 0.824 230 L CB 0.909 42.859 42.059 -0.182 0.000 1.142 230 L HN 0.135 nan 8.230 nan 0.000 0.443 231 D N 0.797 121.177 120.400 -0.034 0.000 2.423 231 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 231 D C -0.090 176.183 176.300 -0.044 0.000 1.174 231 D CA -0.299 53.676 54.000 -0.040 0.000 1.008 231 D CB 0.590 41.385 40.800 -0.008 0.000 1.101 231 D HN 0.341 nan 8.370 nan 0.000 0.516 232 H N -0.595 118.565 119.070 0.151 0.000 2.852 232 H HA 0.252 4.807 4.556 -0.001 0.000 0.362 232 H C 0.031 175.432 175.328 0.122 0.000 1.122 232 H CA 0.211 56.342 56.048 0.138 0.000 1.419 232 H CB 0.688 30.525 29.762 0.124 0.000 1.401 232 H HN 0.040 nan 8.280 nan 0.000 0.609 233 S N 0.495 116.384 115.700 0.316 0.000 2.593 233 S HA 0.196 4.666 4.470 -0.000 0.000 0.297 233 S C 0.669 175.482 174.600 0.355 0.000 1.112 233 S CA -0.942 57.423 58.200 0.275 0.000 1.043 233 S CB 0.913 64.271 63.200 0.262 0.000 1.054 233 S HN 0.692 nan 8.310 nan 0.000 0.516 234 K N 1.119 121.684 120.400 0.275 0.000 2.379 234 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 234 K C -0.184 176.572 176.600 0.260 0.000 1.031 234 K CA 0.030 56.497 56.287 0.301 0.000 1.037 234 K CB 0.100 32.706 32.500 0.176 0.000 0.824 234 K HN 0.494 nan 8.250 nan 0.000 0.516 235 D N 2.126 122.623 120.400 0.162 0.000 2.338 235 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 235 D C -1.622 174.488 176.300 -0.317 0.000 1.237 235 D CA -2.289 51.694 54.000 -0.027 0.000 0.883 235 D CB 1.306 42.116 40.800 0.016 0.000 1.087 235 D HN -0.052 nan 8.370 nan 0.000 0.485 236 P HA -0.030 nan 4.420 nan 0.000 0.228 236 P C 1.054 177.955 177.300 -0.664 0.000 1.151 236 P CA 0.513 62.737 63.100 -1.461 0.000 0.770 236 P CB 0.283 31.439 31.700 -0.906 0.000 0.786 237 G N -0.524 108.086 108.800 -0.316 0.000 2.939 237 G HA2 0.261 4.221 3.960 -0.000 0.000 0.210 237 G HA3 0.261 4.221 3.960 -0.000 0.000 0.210 237 G C 0.674 175.549 174.900 -0.041 0.000 1.160 237 G CA 0.256 45.271 45.100 -0.143 0.000 0.770 237 G HN 0.440 nan 8.290 nan 0.000 0.543 238 A N 0.115 122.942 122.820 0.011 0.000 2.371 238 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 238 A C 1.329 179.042 177.584 0.215 0.000 1.089 238 A CA -0.497 51.613 52.037 0.122 0.000 0.794 238 A CB 0.702 19.805 19.000 0.171 0.000 1.029 238 A HN 0.314 nan 8.150 nan 0.000 0.488 239 L N 1.804 123.162 121.223 0.225 0.000 2.131 239 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 239 L C 1.703 178.811 176.870 0.395 0.000 1.092 239 L CA 1.854 56.867 54.840 0.290 0.000 0.759 239 L CB -0.350 41.877 42.059 0.280 0.000 0.903 239 L HN 0.665 nan 8.230 nan 0.000 0.435 240 M N -1.037 118.758 119.600 0.325 0.000 2.628 240 M HA 0.064 4.544 4.480 -0.000 0.000 0.232 240 M C 0.165 176.761 176.300 0.494 0.000 1.128 240 M CA -0.322 55.136 55.300 0.264 0.000 1.040 240 M CB -1.388 31.263 32.600 0.086 0.000 1.608 240 M HN 0.101 nan 8.290 nan 0.000 0.507 241 F N 4.169 124.289 119.950 0.284 0.000 2.529 241 F HA 0.181 4.709 4.527 0.001 0.000 0.365 241 F C -1.441 174.479 175.800 0.199 0.000 1.102 241 F CA -1.909 56.215 58.000 0.208 0.000 1.271 241 F CB 0.714 39.784 39.000 0.117 0.000 1.120 241 F HN 0.014 nan 8.300 nan 0.000 0.579 242 P HA 0.166 nan 4.420 nan 0.000 0.249 242 P C -0.544 176.541 177.300 -0.358 0.000 1.544 242 P CA 0.652 63.514 63.100 -0.397 0.000 0.932 242 P CB -0.340 30.940 31.700 -0.700 0.000 1.524 243 I N 0.089 120.526 120.570 -0.221 0.000 2.406 243 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 243 I C 0.033 176.236 176.117 0.143 0.000 0.999 243 I CA -1.463 59.844 61.300 0.012 0.000 1.124 243 I CB 1.556 39.642 38.000 0.145 0.000 1.289 243 I HN -0.103 nan 8.210 nan 0.000 0.441 244 Y N 6.822 127.145 120.300 0.040 0.000 2.511 244 Y HA 0.322 4.871 4.550 -0.001 0.000 0.332 244 Y C 0.300 176.301 175.900 0.168 0.000 1.177 244 Y CA 0.188 58.353 58.100 0.108 0.000 1.422 244 Y CB 0.675 39.235 38.460 0.167 0.000 1.271 244 Y HN 0.659 nan 8.280 nan 0.000 0.550 245 T N 3.101 117.365 114.554 -0.483 0.000 2.894 245 T HA 0.277 4.627 4.350 -0.000 0.000 0.309 245 T C -1.760 172.676 174.700 -0.440 0.000 1.208 245 T CA -0.849 61.064 62.100 -0.311 0.000 1.016 245 T CB 0.984 69.820 68.868 -0.052 0.000 1.192 245 T HN 0.630 nan 8.240 nan 0.000 0.491 246 Y N 1.996 122.129 120.300 -0.278 0.000 2.342 246 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 246 Y C 0.073 175.954 175.900 -0.032 0.000 0.965 246 Y CA -0.183 57.831 58.100 -0.142 0.000 1.159 246 Y CB 1.043 39.508 38.460 0.008 0.000 1.157 246 Y HN 1.035 nan 8.280 nan 0.000 0.486 251 H N -0.201 118.866 119.070 -0.004 0.000 2.637 251 H HA 0.469 5.024 4.556 -0.000 0.000 0.363 251 H C -1.661 173.716 175.328 0.081 0.000 1.131 251 H CA -0.408 55.650 56.048 0.017 0.000 1.183 251 H CB 1.624 31.382 29.762 -0.007 0.000 1.637 251 H HN 0.272 nan 8.280 nan 0.000 0.531 252 F N 2.993 122.988 119.950 0.075 0.000 2.427 252 F HA 0.368 4.895 4.527 -0.000 0.000 0.346 252 F C -0.585 175.247 175.800 0.053 0.000 1.120 252 F CA -0.957 57.091 58.000 0.081 0.000 1.033 252 F CB 1.218 40.343 39.000 0.207 0.000 1.126 252 F HN 0.413 nan 8.300 nan 0.000 0.462 253 M N 7.421 126.615 119.600 -0.676 0.000 2.227 253 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 253 M C -1.774 173.984 176.300 -0.903 0.000 1.053 253 M CA -0.863 54.107 55.300 -0.550 0.000 0.973 253 M CB 1.158 33.573 32.600 -0.309 0.000 1.623 253 M HN 0.620 nan 8.290 nan 0.000 0.434 254 L N 8.831 129.721 121.223 -0.555 0.000 2.477 254 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 254 L C -2.225 174.504 176.870 -0.234 0.000 1.157 254 L CA -0.811 53.808 54.840 -0.368 0.000 0.889 254 L CB -0.101 41.855 42.059 -0.172 0.000 1.158 254 L HN 0.564 nan 8.230 nan 0.000 0.473 255 P HA 0.085 nan 4.420 nan 0.000 0.270 255 P C -0.012 177.271 177.300 -0.027 0.000 1.223 255 P CA -0.207 62.835 63.100 -0.096 0.000 0.785 255 P CB 0.563 32.232 31.700 -0.052 0.000 0.923 256 D N 0.468 120.857 120.400 -0.019 0.000 2.158 256 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 256 D C 1.390 177.716 176.300 0.044 0.000 0.995 256 D CA 1.508 55.514 54.000 0.011 0.000 0.846 256 D CB -0.509 40.293 40.800 0.003 0.000 0.941 256 D HN 0.535 nan 8.370 nan 0.000 0.456 257 D N 0.117 120.546 120.400 0.049 0.000 2.144 257 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 257 D C 1.356 177.728 176.300 0.119 0.000 0.978 257 D CA 1.058 55.104 54.000 0.076 0.000 0.833 257 D CB 0.163 41.008 40.800 0.075 0.000 0.961 257 D HN 0.113 nan 8.370 nan 0.000 0.470 258 D N -0.234 120.253 120.400 0.145 0.000 2.149 258 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 258 D C 2.291 178.754 176.300 0.272 0.000 0.972 258 D CA 0.537 54.685 54.000 0.247 0.000 0.835 258 D CB -0.018 40.951 40.800 0.283 0.000 0.966 258 D HN 0.186 nan 8.370 nan 0.000 0.476 259 V N 1.416 121.434 119.914 0.172 0.000 2.332 259 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 259 V C 2.654 178.842 176.094 0.158 0.000 1.055 259 V CA 1.701 64.098 62.300 0.161 0.000 1.038 259 V CB -0.574 31.299 31.823 0.085 0.000 0.651 259 V HN 0.190 nan 8.190 nan 0.000 0.450 260 Q N -0.096 119.778 119.800 0.123 0.000 2.046 260 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 260 Q C 2.314 178.383 176.000 0.114 0.000 0.975 260 Q CA 1.866 57.730 55.803 0.101 0.000 0.836 260 Q CB -0.502 28.281 28.738 0.076 0.000 0.896 260 Q HN 0.639 nan 8.270 nan 0.000 0.428 261 G N 1.219 110.097 108.800 0.130 0.000 2.491 261 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 261 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 261 G C 1.336 176.321 174.900 0.142 0.000 1.180 261 G CA 1.074 46.246 45.100 0.121 0.000 0.774 261 G HN 0.414 nan 8.290 nan 0.000 0.562 262 I N 0.429 121.135 120.570 0.227 0.000 2.353 262 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 262 I C 2.874 179.168 176.117 0.294 0.000 1.119 262 I CA 1.278 62.753 61.300 0.293 0.000 1.417 262 I CB -0.156 38.102 38.000 0.430 0.000 1.078 262 I HN 0.243 nan 8.210 nan 0.000 0.421 263 Q N -0.977 118.959 119.800 0.226 0.000 2.230 263 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 263 Q C 2.337 178.404 176.000 0.112 0.000 0.963 263 Q CA 1.414 57.324 55.803 0.178 0.000 0.866 263 Q CB -0.200 28.623 28.738 0.142 0.000 0.931 263 Q HN 0.509 nan 8.270 nan 0.000 0.452 264 S N 0.332 116.082 115.700 0.083 0.000 2.399 264 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 264 S C 1.749 176.331 174.600 -0.029 0.000 1.022 264 S CA 0.802 59.020 58.200 0.030 0.000 0.983 264 S CB 0.042 63.259 63.200 0.028 0.000 0.803 264 S HN 0.314 nan 8.310 nan 0.000 0.480 265 L N -1.309 119.876 121.223 -0.063 0.000 2.168 265 L HA 0.158 4.498 4.340 -0.000 0.000 0.203 265 L C 1.495 178.074 176.870 -0.485 0.000 1.078 265 L CA 0.878 55.524 54.840 -0.323 0.000 0.780 265 L CB -0.156 41.621 42.059 -0.470 0.000 0.939 265 L HN 0.357 nan 8.230 nan 0.000 0.451 266 Y N -0.703 119.634 120.300 0.061 0.000 2.453 266 Y HA 0.423 4.973 4.550 -0.000 0.000 0.247 266 Y C 1.261 177.196 175.900 0.059 0.000 1.124 266 Y CA 0.153 58.292 58.100 0.064 0.000 1.243 266 Y CB 0.459 38.969 38.460 0.083 0.000 1.213 266 Y HN 0.140 nan 8.280 nan 0.000 0.523 267 G N 0.000 108.898 108.800 0.164 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.174 45.100 0.123 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925