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 830c_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDE 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 0.000 175.856 175.900 -0.073 0.000 1.272 104 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 104 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 105 N N 0.430 119.218 118.700 0.146 0.000 2.324 105 N HA 0.648 nan 4.740 nan 0.000 0.285 105 N C -2.230 173.277 175.510 -0.006 0.000 1.076 105 N CA -0.757 52.306 53.050 0.022 0.000 0.864 105 N CB 3.440 41.883 38.487 -0.074 0.000 1.632 105 N HN 0.506 8.989 8.380 0.173 0.000 0.478 106 V N 2.006 121.924 119.914 0.007 0.000 2.834 106 V HA 0.450 nan 4.120 nan 0.000 0.313 106 V C -0.976 175.056 176.094 -0.104 0.000 1.060 106 V CA -0.506 61.748 62.300 -0.076 0.000 0.989 106 V CB 1.566 33.415 31.823 0.043 0.000 1.041 106 V HN 0.416 8.632 8.190 0.043 0.000 0.459 107 F N 1.969 121.930 119.950 0.019 0.000 2.545 107 F HA 0.170 nan 4.527 nan 0.000 0.348 107 F C -1.279 174.515 175.800 -0.009 0.000 1.163 107 F CA -0.825 57.173 58.000 -0.003 0.000 1.331 107 F CB -0.172 38.819 39.000 -0.015 0.000 1.138 107 F HN 0.299 8.548 8.300 -0.085 0.000 0.602 108 P HA 0.028 nan 4.420 nan 0.000 0.270 108 P C -1.092 176.241 177.300 0.054 0.000 1.223 108 P CA -0.286 62.862 63.100 0.079 0.000 0.785 108 P CB 0.862 32.586 31.700 0.040 0.000 0.923 109 R N -1.069 119.441 120.500 0.017 0.000 2.153 109 R HA -0.011 nan 4.340 nan 0.000 0.218 109 R C 0.204 176.488 176.300 -0.027 0.000 1.072 109 R CA 1.419 57.520 56.100 0.001 0.000 0.990 109 R CB -0.477 29.820 30.300 -0.005 0.000 0.889 109 R HN 0.504 8.780 8.270 0.011 0.000 0.452 110 T N -4.924 109.600 114.554 -0.049 0.000 2.906 110 T HA 0.120 nan 4.350 nan 0.000 0.295 110 T C -1.564 173.074 174.700 -0.104 0.000 1.075 110 T CA -2.156 59.896 62.100 -0.080 0.000 1.005 110 T CB 2.629 71.438 68.868 -0.098 0.000 1.136 110 T HN -0.706 7.479 8.240 -0.047 0.028 0.498 111 L N 2.686 123.834 121.223 -0.126 0.000 2.369 111 L HA 0.125 nan 4.340 nan 0.000 0.279 111 L C -0.457 176.295 176.870 -0.195 0.000 1.108 111 L CA 0.385 55.124 54.840 -0.168 0.000 0.852 111 L CB -0.441 41.514 42.059 -0.175 0.000 1.169 111 L HN 0.218 8.379 8.230 -0.116 0.000 0.452 112 K N -0.019 120.256 120.400 -0.208 0.000 2.575 112 K HA 0.172 nan 4.320 nan 0.000 0.279 112 K C -1.524 175.022 176.600 -0.090 0.000 0.969 112 K CA -1.902 54.297 56.287 -0.147 0.000 0.868 112 K CB 2.463 34.829 32.500 -0.224 0.000 1.457 112 K HN -0.347 7.785 8.250 -0.197 0.000 0.426 113 W N 0.574 122.044 121.300 0.284 0.000 2.218 113 W HA 0.044 nan 4.660 nan 0.000 0.326 113 W C 1.108 177.735 176.519 0.180 0.000 1.276 113 W CA 0.140 57.595 57.345 0.183 0.000 1.210 113 W CB 0.552 30.082 29.460 0.117 0.000 1.143 113 W HN 0.188 8.741 8.180 0.622 0.000 0.563 114 S N 0.014 115.912 115.700 0.331 0.000 2.575 114 S HA -0.023 nan 4.470 nan 0.000 0.215 114 S C -0.439 174.263 174.600 0.170 0.000 0.966 114 S CA 0.569 58.891 58.200 0.204 0.000 0.911 114 S CB 0.288 63.566 63.200 0.131 0.000 0.780 114 S HN 0.102 8.624 8.310 0.355 0.000 0.514 115 K N -1.460 119.051 120.400 0.185 0.000 2.395 115 K HA 0.294 nan 4.320 nan 0.000 0.247 115 K C -1.188 175.414 176.600 0.004 0.000 0.973 115 K CA -1.451 54.877 56.287 0.067 0.000 0.828 115 K CB 2.369 34.880 32.500 0.017 0.000 1.272 115 K HN -0.375 7.978 8.250 0.283 0.067 0.439 116 M N -1.024 118.536 119.600 -0.068 0.000 2.510 116 M HA 0.062 nan 4.480 nan 0.000 0.256 116 M C -1.017 175.103 176.300 -0.300 0.000 1.132 116 M CA 0.001 55.205 55.300 -0.161 0.000 1.105 116 M CB -0.092 32.448 32.600 -0.100 0.000 1.375 116 M HN 0.367 8.625 8.290 -0.052 0.000 0.477 117 N N -0.129 118.416 118.700 -0.258 0.000 2.439 117 N HA 0.465 nan 4.740 nan 0.000 0.249 117 N C -1.426 173.858 175.510 -0.378 0.000 1.003 117 N CA -0.288 52.573 53.050 -0.314 0.000 0.942 117 N CB 0.459 38.824 38.487 -0.203 0.000 1.115 117 N HN -0.471 7.801 8.380 -0.179 0.000 0.505 118 L N 2.926 123.829 121.223 -0.534 0.000 2.333 118 L HA 0.687 nan 4.340 nan 0.000 0.269 118 L C -0.313 176.358 176.870 -0.333 0.000 1.010 118 L CA -1.957 52.569 54.840 -0.523 0.000 0.818 118 L CB 3.001 44.638 42.059 -0.704 0.000 1.306 118 L HN 0.813 8.633 8.230 -0.684 0.000 0.430 119 T N -2.410 111.981 114.554 -0.271 0.000 2.912 119 T HA 0.849 nan 4.350 nan 0.000 0.288 119 T C -1.561 173.074 174.700 -0.108 0.000 1.030 119 T CA -2.308 59.681 62.100 -0.185 0.000 1.020 119 T CB 2.381 71.144 68.868 -0.175 0.000 1.056 119 T HN 0.469 8.813 8.240 -0.331 -0.304 0.480 120 Y N -2.662 117.500 120.300 -0.231 0.000 2.553 120 Y HA 0.883 nan 4.550 nan 0.000 0.347 120 Y C -3.054 172.801 175.900 -0.076 0.000 1.019 120 Y CA -2.440 55.541 58.100 -0.198 0.000 1.032 120 Y CB 3.278 41.518 38.460 -0.367 0.000 1.284 120 Y HN 0.513 8.567 8.280 -0.377 0.000 0.466 121 R N 1.300 121.856 120.500 0.092 0.000 2.575 121 R HA 0.611 nan 4.340 nan 0.000 0.293 121 R C -2.072 174.302 176.300 0.124 0.000 0.983 121 R CA -1.667 54.463 56.100 0.050 0.000 0.887 121 R CB 4.374 34.700 30.300 0.043 0.000 1.184 121 R HN 0.485 8.853 8.270 0.162 0.000 0.445 122 I N 7.226 127.867 120.570 0.119 0.000 2.269 122 I HA 0.024 nan 4.170 nan 0.000 0.293 122 I C 0.137 176.291 176.117 0.062 0.000 1.106 122 I CA 0.321 61.661 61.300 0.067 0.000 1.248 122 I CB -1.117 36.883 38.000 -0.001 0.000 1.444 122 I HN 0.654 8.924 8.210 0.100 0.000 0.497 123 V N 7.405 127.373 119.914 0.090 0.000 2.287 123 V HA -0.357 nan 4.120 nan 0.000 0.248 123 V C -0.007 176.185 176.094 0.163 0.000 1.053 123 V CA 2.909 65.282 62.300 0.121 0.000 1.027 123 V CB -0.487 31.409 31.823 0.121 0.000 0.646 123 V HN 0.705 8.948 8.190 0.089 0.000 0.447 124 N N -3.222 115.588 118.700 0.184 0.000 2.853 124 N HA 0.046 nan 4.740 nan 0.000 0.258 124 N C -2.193 173.487 175.510 0.284 0.000 1.444 124 N CA -1.048 52.175 53.050 0.290 0.000 0.837 124 N CB 1.692 40.329 38.487 0.251 0.000 1.489 124 N HN -0.664 7.811 8.380 0.157 0.000 0.529 125 Y N -5.784 114.572 120.300 0.092 0.000 2.570 125 Y HA 0.099 nan 4.550 nan 0.000 0.345 125 Y C -0.098 175.576 175.900 -0.377 0.000 1.014 125 Y CA -0.812 57.224 58.100 -0.106 0.000 1.063 125 Y CB 2.698 41.115 38.460 -0.071 0.000 1.272 125 Y HN -0.002 8.517 8.280 0.399 0.000 0.477 126 T N 2.273 116.363 114.554 -0.773 0.000 2.913 126 T HA 0.353 nan 4.350 nan 0.000 0.297 126 T C -0.171 174.421 174.700 -0.180 0.000 1.029 126 T CA -3.617 58.103 62.100 -0.633 0.000 1.104 126 T CB -0.062 68.273 68.868 -0.889 0.000 0.964 126 T HN 0.191 7.808 8.240 -1.039 0.000 0.532 127 P HA -0.011 nan 4.420 nan 0.000 0.221 127 P C -0.438 176.850 177.300 -0.020 0.000 1.150 127 P CA 1.673 64.761 63.100 -0.020 0.000 0.800 127 P CB 0.279 31.980 31.700 0.001 0.000 0.787 128 D N -2.395 117.998 120.400 -0.012 0.000 2.218 128 D HA -0.135 nan 4.640 nan 0.000 0.204 128 D C 0.030 176.330 176.300 0.001 0.000 0.976 128 D CA 1.904 55.909 54.000 0.008 0.000 0.853 128 D CB 0.338 41.174 40.800 0.060 0.000 0.939 128 D HN -0.283 8.055 8.370 -0.009 0.026 0.481 129 M N -3.844 115.748 119.600 -0.013 0.000 2.658 129 M HA 0.267 nan 4.480 nan 0.000 0.295 129 M C -0.398 175.901 176.300 -0.002 0.000 1.248 129 M CA -1.089 54.206 55.300 -0.009 0.000 0.843 129 M CB 4.666 37.259 32.600 -0.011 0.000 1.749 129 M HN -0.854 7.415 8.290 -0.035 0.000 0.464 130 T N -2.293 112.254 114.554 -0.010 0.000 2.828 130 T HA 0.313 nan 4.350 nan 0.000 0.290 130 T C 0.788 175.536 174.700 0.080 0.000 1.019 130 T CA -0.629 61.449 62.100 -0.037 0.000 1.031 130 T CB 0.894 69.727 68.868 -0.058 0.000 1.001 130 T HN 0.477 9.095 8.240 -0.011 -0.384 0.531 131 H N 2.422 121.451 119.070 -0.069 0.000 2.319 131 H HA -0.387 nan 4.556 nan 0.000 0.299 131 H C 2.231 177.620 175.328 0.101 0.000 1.092 131 H CA 3.296 59.306 56.048 -0.062 0.000 1.302 131 H CB -0.223 29.319 29.762 -0.368 0.000 1.373 131 H HN 0.532 8.672 8.280 -0.234 0.000 0.497 132 S N -1.161 114.628 115.700 0.149 0.000 2.382 132 S HA -0.299 nan 4.470 nan 0.000 0.228 132 S C 1.988 176.636 174.600 0.079 0.000 1.027 132 S CA 3.368 61.632 58.200 0.108 0.000 0.991 132 S CB -1.117 62.117 63.200 0.057 0.000 0.823 132 S HN 0.226 8.585 8.310 0.082 0.000 0.469 133 E N 2.333 122.562 120.200 0.049 0.000 2.051 133 E HA -0.322 nan 4.350 nan 0.000 0.192 133 E C 2.348 178.922 176.600 -0.043 0.000 0.991 133 E CA 3.060 59.463 56.400 0.005 0.000 0.799 133 E CB 0.014 29.712 29.700 -0.004 0.000 0.748 133 E HN -0.540 7.764 8.360 0.048 0.085 0.449 134 V N -0.003 119.891 119.914 -0.034 0.000 2.295 134 V HA -0.439 nan 4.120 nan 0.000 0.246 134 V C 2.060 178.003 176.094 -0.251 0.000 1.049 134 V CA 4.588 66.743 62.300 -0.241 0.000 1.024 134 V CB -0.818 30.948 31.823 -0.095 0.000 0.648 134 V HN -0.041 8.187 8.190 0.063 0.000 0.447 135 E N -1.072 119.177 120.200 0.081 0.000 2.118 135 E HA -0.411 nan 4.350 nan 0.000 0.195 135 E C 2.641 179.347 176.600 0.175 0.000 0.992 135 E CA 3.393 59.920 56.400 0.212 0.000 0.804 135 E CB -0.421 29.433 29.700 0.255 0.000 0.741 135 E HN 0.237 8.710 8.360 0.189 0.000 0.458 136 K N -1.133 119.318 120.400 0.085 0.000 2.062 136 K HA -0.200 nan 4.320 nan 0.000 0.205 136 K C 2.252 178.880 176.600 0.048 0.000 1.051 136 K CA 2.006 58.335 56.287 0.070 0.000 0.941 136 K CB -0.916 31.600 32.500 0.027 0.000 0.719 136 K HN -0.089 8.184 8.250 0.060 0.013 0.440 137 A N 0.210 123.006 122.820 -0.040 0.000 1.877 137 A HA -0.189 nan 4.320 nan 0.000 0.216 137 A C 2.423 180.086 177.584 0.131 0.000 1.186 137 A CA 3.136 55.157 52.037 -0.026 0.000 0.620 137 A CB -0.797 18.073 19.000 -0.218 0.000 0.822 137 A HN 0.051 8.141 8.150 -0.099 0.000 0.443 138 F N -2.560 117.459 119.950 0.116 0.000 2.186 138 F HA -0.276 nan 4.527 nan 0.000 0.299 138 F C 1.990 177.903 175.800 0.189 0.000 1.090 138 F CA 1.291 59.371 58.000 0.133 0.000 1.307 138 F CB -0.849 38.250 39.000 0.165 0.000 1.019 138 F HN -0.075 8.124 8.300 -0.168 0.000 0.489 139 K N -0.095 120.561 120.400 0.427 0.000 2.032 139 K HA -0.452 nan 4.320 nan 0.000 0.209 139 K C 2.028 178.810 176.600 0.303 0.000 1.048 139 K CA 3.716 60.234 56.287 0.385 0.000 0.927 139 K CB -0.235 32.451 32.500 0.309 0.000 0.712 139 K HN -0.001 8.479 8.250 0.383 0.000 0.441 140 K N -1.242 119.296 120.400 0.231 0.000 2.057 140 K HA -0.288 nan 4.320 nan 0.000 0.207 140 K C 2.143 178.977 176.600 0.389 0.000 1.049 140 K CA 2.980 59.375 56.287 0.180 0.000 0.931 140 K CB -0.007 32.426 32.500 -0.111 0.000 0.714 140 K HN -0.244 8.128 8.250 0.203 0.000 0.440 141 A N -1.208 121.876 122.820 0.440 0.000 1.933 141 A HA -0.209 nan 4.320 nan 0.000 0.218 141 A C 2.501 180.179 177.584 0.156 0.000 1.175 141 A CA 2.899 55.075 52.037 0.232 0.000 0.628 141 A CB -0.733 18.302 19.000 0.059 0.000 0.814 141 A HN -0.217 8.115 8.150 0.427 0.074 0.444 142 F N -2.401 117.654 119.950 0.176 0.000 2.206 142 F HA -0.263 nan 4.527 nan 0.000 0.298 142 F C 1.644 177.485 175.800 0.068 0.000 1.090 142 F CA 2.801 60.709 58.000 -0.153 0.000 1.323 142 F CB -0.179 38.432 39.000 -0.649 0.000 1.028 142 F HN -0.208 8.188 8.300 0.161 0.000 0.492 143 K N 0.989 121.578 120.400 0.315 0.000 2.152 143 K HA -0.350 nan 4.320 nan 0.000 0.206 143 K C 2.363 179.087 176.600 0.208 0.000 1.048 143 K CA 3.542 59.992 56.287 0.271 0.000 0.933 143 K CB -0.324 32.303 32.500 0.211 0.000 0.721 143 K HN -0.173 8.189 8.250 0.311 0.074 0.447 144 V N -1.862 118.130 119.914 0.131 0.000 2.282 144 V HA -0.333 nan 4.120 nan 0.000 0.249 144 V C 1.318 177.320 176.094 -0.153 0.000 1.057 144 V CA 4.013 66.273 62.300 -0.067 0.000 1.032 144 V CB -0.685 30.961 31.823 -0.294 0.000 0.645 144 V HN -0.414 7.862 8.190 0.173 0.019 0.447 145 W N -4.247 117.187 121.300 0.223 0.000 2.481 145 W HA -0.072 nan 4.660 nan 0.000 0.293 145 W C 2.370 179.058 176.519 0.280 0.000 1.201 145 W CA 1.746 59.237 57.345 0.243 0.000 1.328 145 W CB 0.227 29.840 29.460 0.254 0.000 1.112 145 W HN -0.715 7.483 8.180 0.185 0.093 0.546 146 S N -0.187 115.853 115.700 0.566 0.000 2.399 146 S HA -0.321 nan 4.470 nan 0.000 0.231 146 S C 2.483 177.233 174.600 0.250 0.000 1.022 146 S CA 3.401 61.848 58.200 0.412 0.000 0.983 146 S CB -0.748 62.715 63.200 0.438 0.000 0.803 146 S HN 0.029 8.694 8.310 0.591 0.000 0.480 147 D N 1.935 122.466 120.400 0.219 0.000 2.263 147 D HA -0.131 nan 4.640 nan 0.000 0.208 147 D C 1.061 177.439 176.300 0.130 0.000 0.971 147 D CA 2.754 56.842 54.000 0.145 0.000 0.867 147 D CB 0.325 41.193 40.800 0.112 0.000 0.929 147 D HN -0.078 8.426 8.370 0.238 0.009 0.492 148 V N -8.125 111.888 119.914 0.167 0.000 3.176 148 V HA 0.411 nan 4.120 nan 0.000 0.332 148 V C -0.872 175.334 176.094 0.186 0.000 1.414 148 V CA -0.743 61.650 62.300 0.155 0.000 1.133 148 V CB 0.172 32.083 31.823 0.147 0.000 1.088 148 V HN -0.532 7.633 8.190 0.217 0.155 0.473 149 T N -2.601 112.067 114.554 0.189 0.000 2.754 149 T HA 0.505 nan 4.350 nan 0.000 0.296 149 T C -2.735 172.033 174.700 0.114 0.000 1.205 149 T CA -1.964 60.244 62.100 0.180 0.000 1.009 149 T CB 0.826 69.828 68.868 0.223 0.000 1.368 149 T HN -0.597 7.752 8.240 0.181 0.000 0.509 150 P HA 0.251 nan 4.420 nan 0.000 0.261 150 P C -1.272 175.993 177.300 -0.057 0.000 1.352 150 P CA -0.621 62.495 63.100 0.026 0.000 0.891 150 P CB 0.036 31.760 31.700 0.040 0.000 1.383 151 L N 0.845 122.007 121.223 -0.102 0.000 2.456 151 L HA -0.052 nan 4.340 nan 0.000 0.272 151 L C -0.425 176.218 176.870 -0.378 0.000 1.189 151 L CA 0.616 55.262 54.840 -0.322 0.000 0.846 151 L CB 0.465 42.316 42.059 -0.347 0.000 1.111 151 L HN -0.618 7.507 8.230 -0.022 0.092 0.475 152 N N 2.330 120.658 118.700 -0.620 0.000 2.295 152 N HA 0.254 nan 4.740 nan 0.000 0.293 152 N C -2.135 172.914 175.510 -0.769 0.000 1.040 152 N CA -0.807 51.962 53.050 -0.469 0.000 0.840 152 N CB 3.571 41.907 38.487 -0.252 0.000 1.468 152 N HN 0.748 8.693 8.380 -0.724 0.000 0.478 153 F N 0.934 120.814 119.950 -0.118 0.000 2.467 153 F HA 0.487 nan 4.527 nan 0.000 0.336 153 F C -0.209 175.533 175.800 -0.097 0.000 1.123 153 F CA -1.151 56.733 58.000 -0.192 0.000 0.964 153 F CB 2.039 40.812 39.000 -0.377 0.000 1.136 153 F HN 0.300 8.601 8.300 0.001 0.000 0.447 154 T N 6.221 120.762 114.554 -0.023 0.000 2.824 154 T HA 0.346 nan 4.350 nan 0.000 0.282 154 T C -1.577 172.906 174.700 -0.361 0.000 0.993 154 T CA -0.841 61.188 62.100 -0.119 0.000 0.967 154 T CB 2.096 70.883 68.868 -0.135 0.000 0.960 154 T HN 0.527 8.720 8.240 -0.079 0.000 0.441 155 R N 5.771 125.975 120.500 -0.494 0.000 2.308 155 R HA 0.449 nan 4.340 nan 0.000 0.305 155 R C -1.058 175.052 176.300 -0.317 0.000 1.053 155 R CA 0.317 55.936 56.100 -0.802 0.000 0.957 155 R CB 0.702 30.622 30.300 -0.633 0.000 1.022 155 R HN 0.279 8.389 8.270 -0.267 0.000 0.461 156 L N 5.606 126.672 121.223 -0.261 0.000 2.317 156 L HA 0.300 nan 4.340 nan 0.000 0.281 156 L C -0.643 176.286 176.870 0.098 0.000 1.024 156 L CA -1.624 53.168 54.840 -0.080 0.000 0.810 156 L CB 2.241 44.246 42.059 -0.090 0.000 1.240 156 L HN 0.743 8.737 8.230 -0.394 0.000 0.427 157 H N 0.403 119.436 119.070 -0.061 0.000 2.548 157 H HA -0.042 nan 4.556 nan 0.000 0.268 157 H C -0.995 174.339 175.328 0.010 0.000 0.975 157 H CA 0.418 56.459 56.048 -0.012 0.000 1.195 157 H CB 0.895 30.656 29.762 -0.001 0.000 1.397 157 H HN 0.431 8.765 8.280 0.091 0.000 0.572 158 D N -4.576 115.893 120.400 0.116 0.000 2.792 158 D HA -0.008 nan 4.640 nan 0.000 0.335 158 D C -1.338 174.987 176.300 0.042 0.000 1.353 158 D CA -0.995 53.049 54.000 0.074 0.000 0.839 158 D CB 1.558 42.401 40.800 0.071 0.000 1.396 158 D HN -0.625 7.757 8.370 0.087 0.040 0.479 159 G N -1.308 107.515 108.800 0.037 0.000 2.642 159 G HA2 -0.331 nan 3.960 nan 0.000 0.231 159 G HA3 -0.331 nan 3.960 nan 0.000 0.231 159 G C -1.406 173.509 174.900 0.025 0.000 1.338 159 G CA -0.266 44.848 45.100 0.024 0.000 0.883 159 G HN 0.124 8.440 8.290 0.044 0.000 0.570 160 I N 1.819 122.398 120.570 0.015 0.000 2.312 160 I HA 0.184 nan 4.170 nan 0.000 0.291 160 I C -0.910 175.207 176.117 -0.000 0.000 1.031 160 I CA -1.965 59.346 61.300 0.018 0.000 1.293 160 I CB -1.396 36.615 38.000 0.019 0.000 1.403 160 I HN 0.140 8.355 8.210 0.008 0.000 0.484 161 A N 7.346 130.170 122.820 0.007 0.000 2.350 161 A HA 0.315 nan 4.320 nan 0.000 0.318 161 A C -0.780 176.793 177.584 -0.018 0.000 1.132 161 A CA -1.746 50.275 52.037 -0.026 0.000 0.811 161 A CB 2.622 21.609 19.000 -0.022 0.000 1.313 161 A HN -0.250 7.919 8.150 0.031 0.000 0.454 162 D N -0.897 119.443 120.400 -0.100 0.000 2.117 162 D HA -0.168 nan 4.640 nan 0.000 0.198 162 D C 0.683 176.977 176.300 -0.010 0.000 0.982 162 D CA 3.469 57.371 54.000 -0.163 0.000 0.828 162 D CB 0.883 41.328 40.800 -0.591 0.000 0.967 162 D HN 0.024 8.305 8.370 -0.147 0.000 0.464 163 I N 0.948 121.515 120.570 -0.004 0.000 2.405 163 I HA 0.077 nan 4.170 nan 0.000 0.280 163 I C -1.800 174.398 176.117 0.134 0.000 1.027 163 I CA -0.988 60.378 61.300 0.110 0.000 1.161 163 I CB 0.758 38.798 38.000 0.066 0.000 1.300 163 I HN -0.218 7.960 8.210 -0.053 0.000 0.463 164 M N 6.746 126.446 119.600 0.167 0.000 2.120 164 M HA 0.427 nan 4.480 nan 0.000 0.354 164 M C -1.041 175.380 176.300 0.201 0.000 1.287 164 M CA -1.479 53.922 55.300 0.169 0.000 1.103 164 M CB -0.415 32.292 32.600 0.177 0.000 1.623 164 M HN 0.177 8.905 8.290 0.192 -0.323 0.471 165 I N 6.974 127.634 120.570 0.149 0.000 2.377 165 I HA 0.561 nan 4.170 nan 0.000 0.293 165 I C -1.384 174.786 176.117 0.087 0.000 0.987 165 I CA -0.639 60.723 61.300 0.104 0.000 1.185 165 I CB 0.842 38.779 38.000 -0.105 0.000 1.341 165 I HN 0.937 9.225 8.210 0.129 0.000 0.455 166 S N 4.450 120.207 115.700 0.096 0.000 2.607 166 S HA 0.668 nan 4.470 nan 0.000 0.273 166 S C -1.724 172.836 174.600 -0.067 0.000 1.148 166 S CA -1.310 56.929 58.200 0.065 0.000 0.833 166 S CB 3.231 66.488 63.200 0.094 0.000 1.130 166 S HN 0.345 8.763 8.310 0.179 0.000 0.470 167 F N 0.382 120.401 119.950 0.115 0.000 2.467 167 F HA 0.628 nan 4.527 nan 0.000 0.336 167 F C -0.072 175.779 175.800 0.085 0.000 1.123 167 F CA -0.799 57.264 58.000 0.106 0.000 0.964 167 F CB 2.871 41.914 39.000 0.073 0.000 1.136 167 F HN 0.468 9.418 8.300 0.383 -0.420 0.447 168 G N 2.913 111.850 108.800 0.229 0.000 2.687 168 G HA2 0.407 nan 3.960 nan 0.000 0.291 168 G HA3 0.407 nan 3.960 nan 0.000 0.291 168 G C -2.940 172.102 174.900 0.238 0.000 1.420 168 G CA -0.757 44.452 45.100 0.182 0.000 0.796 168 G HN 0.397 8.812 8.290 0.208 0.000 0.485 169 I N -6.212 114.520 120.570 0.270 0.000 2.934 169 I HA 0.546 nan 4.170 nan 0.000 0.306 169 I C -0.367 175.972 176.117 0.370 0.000 1.110 169 I CA -1.633 59.858 61.300 0.319 0.000 1.019 169 I CB 3.123 41.242 38.000 0.199 0.000 1.227 169 I HN 0.070 8.424 8.210 0.240 0.000 0.434 170 K N -1.744 118.888 120.400 0.386 0.000 2.004 170 K HA -0.381 nan 4.320 nan 0.000 0.116 170 K C 0.013 176.797 176.600 0.308 0.000 1.340 170 K CA 1.688 58.154 56.287 0.299 0.000 0.509 170 K CB -1.530 31.081 32.500 0.185 0.000 0.538 170 K HN 0.533 9.027 8.250 0.407 0.000 0.955 171 E N 2.470 122.767 120.200 0.160 0.000 2.299 171 E HA -0.085 nan 4.350 nan 0.000 0.272 171 E C -0.044 176.604 176.600 0.081 0.000 1.043 171 E CA 1.084 57.507 56.400 0.038 0.000 0.895 171 E CB -0.564 29.133 29.700 -0.006 0.000 1.011 171 E HN 0.263 8.700 8.360 0.128 0.000 0.432 172 H N 1.725 120.786 119.070 -0.014 0.000 3.052 172 H HA 0.289 nan 4.556 nan 0.000 0.257 172 H C 0.243 175.532 175.328 -0.066 0.000 1.193 172 H CA -0.673 55.363 56.048 -0.020 0.000 1.072 172 H CB 0.354 30.116 29.762 -0.000 0.000 1.685 172 H HN 0.400 8.337 8.280 -0.571 0.000 0.630 173 G N 0.787 109.427 108.800 -0.267 0.000 2.151 173 G HA2 -0.301 nan 3.960 nan 0.000 0.140 173 G HA3 -0.301 nan 3.960 nan 0.000 0.140 173 G C -1.415 173.304 174.900 -0.302 0.000 1.020 173 G CA 0.006 44.974 45.100 -0.219 0.000 0.688 173 G HN 0.480 8.574 8.290 -0.326 0.000 0.500 174 D N -1.783 118.366 120.400 -0.417 0.000 2.752 174 D HA 0.076 nan 4.640 nan 0.000 0.313 174 D C -1.001 174.995 176.300 -0.507 0.000 1.225 174 D CA -1.657 52.097 54.000 -0.410 0.000 0.976 174 D CB 0.863 41.669 40.800 0.010 0.000 1.443 174 D HN -0.708 7.353 8.370 -0.515 0.000 0.515 175 F N -3.549 116.134 119.950 -0.445 0.000 2.693 175 F HA 0.089 nan 4.527 nan 0.000 0.303 175 F C -0.514 174.670 175.800 -1.027 0.000 1.143 175 F CA -0.397 57.177 58.000 -0.711 0.000 1.389 175 F CB 0.236 38.751 39.000 -0.808 0.000 1.060 175 F HN 0.144 8.242 8.300 -0.337 0.000 0.535 176 Y N -0.792 119.422 120.300 -0.143 0.000 2.584 176 Y HA 0.265 nan 4.550 nan 0.000 0.358 176 Y C -2.141 173.639 175.900 -0.199 0.000 1.028 176 Y CA -3.151 54.810 58.100 -0.232 0.000 1.148 176 Y CB 0.000 38.119 38.460 -0.569 0.000 1.126 176 Y HN -0.387 7.939 8.280 -0.279 -0.214 0.658 177 P HA 0.042 nan 4.420 nan 0.000 0.269 177 P C -1.588 175.787 177.300 0.125 0.000 1.209 177 P CA -0.078 63.023 63.100 0.002 0.000 0.776 177 P CB 0.466 32.178 31.700 0.020 0.000 0.876 178 F N 0.932 121.101 119.950 0.365 0.000 2.368 178 F HA -0.051 nan 4.527 nan 0.000 0.308 178 F C 0.558 176.449 175.800 0.153 0.000 1.198 178 F CA -0.072 58.072 58.000 0.240 0.000 1.130 178 F CB 0.753 39.857 39.000 0.174 0.000 1.300 178 F HN 0.256 8.676 8.300 0.372 0.103 0.537 179 D N -2.284 118.328 120.400 0.353 0.000 2.535 179 D HA 0.051 nan 4.640 nan 0.000 0.229 179 D C 0.256 176.631 176.300 0.125 0.000 1.238 179 D CA -0.945 53.170 54.000 0.192 0.000 0.824 179 D CB 0.210 41.101 40.800 0.153 0.000 1.045 179 D HN 0.225 8.834 8.370 0.399 0.000 0.500 180 G N 0.171 109.045 108.800 0.122 0.000 2.681 180 G HA2 -0.338 nan 3.960 nan 0.000 0.220 180 G HA3 -0.338 nan 3.960 nan 0.000 0.220 180 G C -2.642 172.266 174.900 0.013 0.000 1.353 180 G CA -0.762 44.377 45.100 0.063 0.000 0.872 180 G HN -0.576 7.818 8.290 0.174 0.000 0.557 181 P HA -0.226 nan 4.420 nan 0.000 0.264 181 P C -1.250 176.031 177.300 -0.032 0.000 1.183 181 P CA 0.685 63.763 63.100 -0.037 0.000 0.763 181 P CB 0.129 31.813 31.700 -0.026 0.000 0.807 182 S N 5.686 121.352 115.700 -0.056 0.000 3.443 182 S HA -0.401 nan 4.470 nan 0.000 0.635 182 S C -0.177 174.391 174.600 -0.054 0.000 2.555 182 S CA 0.583 58.757 58.200 -0.043 0.000 2.778 182 S CB 0.057 63.258 63.200 0.002 0.000 0.331 182 S HN 0.438 9.040 8.310 -0.084 -0.343 1.765 183 G N 0.027 108.808 108.800 -0.031 0.000 2.561 183 G HA2 -0.373 nan 3.960 nan 0.000 0.289 183 G HA3 -0.373 nan 3.960 nan 0.000 0.289 183 G C -0.781 174.100 174.900 -0.032 0.000 1.169 183 G CA 0.112 45.207 45.100 -0.008 0.000 0.980 183 G HN 0.071 8.351 8.290 -0.016 0.000 0.550 184 L N 3.605 124.851 121.223 0.038 0.000 2.453 184 L HA -0.073 nan 4.340 nan 0.000 0.272 184 L C 0.856 177.690 176.870 -0.059 0.000 1.182 184 L CA 0.432 55.321 54.840 0.082 0.000 0.858 184 L CB -0.245 42.008 42.059 0.322 0.000 1.120 184 L HN 0.179 8.949 8.230 0.083 -0.490 0.474 185 L N 1.413 122.565 121.223 -0.118 0.000 2.467 185 L HA 0.091 nan 4.340 nan 0.000 0.213 185 L C -0.725 176.088 176.870 -0.094 0.000 1.053 185 L CA 1.007 55.715 54.840 -0.220 0.000 0.847 185 L CB 1.165 43.008 42.059 -0.360 0.000 1.075 185 L HN 0.103 8.300 8.230 -0.055 0.000 0.479 186 A N -5.748 117.049 122.820 -0.038 0.000 2.544 186 A HA 0.343 nan 4.320 nan 0.000 0.291 186 A C -2.145 175.432 177.584 -0.013 0.000 1.055 186 A CA -0.208 51.738 52.037 -0.151 0.000 0.651 186 A CB 1.980 20.700 19.000 -0.466 0.000 1.296 186 A HN -0.896 7.271 8.150 0.028 0.000 0.431 187 H N -5.376 113.642 119.070 -0.087 0.000 3.064 187 H HA 0.498 nan 4.556 nan 0.000 0.352 187 H C -2.858 172.239 175.328 -0.385 0.000 1.260 187 H CA -0.799 55.112 56.048 -0.228 0.000 1.160 187 H CB 2.825 32.404 29.762 -0.306 0.000 1.879 187 H HN 0.822 8.798 8.280 -0.507 0.000 0.544 188 A N -0.502 122.176 122.820 -0.236 0.000 2.498 188 A HA 0.712 nan 4.320 nan 0.000 0.298 188 A C -2.184 175.193 177.584 -0.346 0.000 1.075 188 A CA -1.424 50.490 52.037 -0.205 0.000 0.714 188 A CB 3.582 22.575 19.000 -0.010 0.000 1.299 188 A HN 0.173 8.158 8.150 -0.273 0.001 0.407 189 F N 0.167 120.085 119.950 -0.054 0.000 2.404 189 F HA 0.382 nan 4.527 nan 0.000 0.339 189 F C -1.074 174.710 175.800 -0.028 0.000 1.105 189 F CA -2.208 55.771 58.000 -0.036 0.000 1.087 189 F CB 1.488 40.545 39.000 0.095 0.000 1.143 189 F HN 0.467 8.933 8.300 0.277 0.000 0.491 190 P HA 0.087 nan 4.420 nan 0.000 0.271 190 P C -2.037 175.173 177.300 -0.149 0.000 1.233 190 P CA -1.481 61.594 63.100 -0.040 0.000 0.789 190 P CB -0.810 30.835 31.700 -0.092 0.000 0.951 191 P HA -0.214 nan 4.420 nan 0.000 0.263 191 P C -1.292 175.596 177.300 -0.687 0.000 1.175 191 P CA 1.103 63.600 63.100 -1.005 0.000 0.761 191 P CB 0.054 31.038 31.700 -1.193 0.000 0.794 192 G N 0.943 109.302 108.800 -0.735 0.000 2.337 192 G HA2 -0.071 nan 3.960 nan 0.000 0.298 192 G HA3 -0.071 nan 3.960 nan 0.000 0.298 192 G C -3.184 171.584 174.900 -0.222 0.000 1.335 192 G CA -0.608 44.266 45.100 -0.377 0.000 0.875 192 G HN -0.300 7.333 8.290 -1.095 0.000 0.579 193 P HA 0.083 nan 4.420 nan 0.000 0.274 193 P C -0.059 177.092 177.300 -0.248 0.000 1.246 193 P CA -0.494 62.531 63.100 -0.126 0.000 0.795 193 P CB 1.573 33.207 31.700 -0.110 0.000 1.006 194 N N -0.992 117.621 118.700 -0.146 0.000 1.742 194 N HA -0.469 nan 4.740 nan 0.000 0.162 194 N C 0.111 175.553 175.510 -0.113 0.000 0.678 194 N CA 2.326 55.285 53.050 -0.151 0.000 1.210 194 N CB -1.189 37.141 38.487 -0.262 0.000 1.358 194 N HN 0.558 8.902 8.380 -0.059 0.000 0.440 195 Y N -3.314 116.895 120.300 -0.150 0.000 2.561 195 Y HA -0.020 nan 4.550 nan 0.000 0.291 195 Y C 0.015 175.797 175.900 -0.198 0.000 1.141 195 Y CA -1.526 56.411 58.100 -0.271 0.000 1.303 195 Y CB -0.553 37.495 38.460 -0.686 0.000 1.015 195 Y HN -0.183 7.630 8.280 -0.779 0.000 0.547 196 G N 0.026 108.688 108.800 -0.230 0.000 2.265 196 G HA2 -0.406 nan 3.960 nan 0.000 0.240 196 G HA3 -0.406 nan 3.960 nan 0.000 0.240 196 G C 0.068 175.094 174.900 0.210 0.000 1.270 196 G CA 0.757 45.829 45.100 -0.046 0.000 0.901 196 G HN -0.533 7.321 8.290 -0.478 0.149 0.507 197 G N 6.503 115.488 108.800 0.308 0.000 2.253 197 G HA2 -0.411 nan 3.960 nan 0.000 0.251 197 G HA3 -0.411 nan 3.960 nan 0.000 0.251 197 G C -0.210 174.919 174.900 0.383 0.000 0.998 197 G CA 0.100 45.504 45.100 0.507 0.000 0.621 197 G HN 0.142 8.458 8.290 0.265 0.134 0.524 198 D N 3.854 124.462 120.400 0.347 0.000 2.423 198 D HA 0.016 nan 4.640 nan 0.000 0.238 198 D C -1.717 174.707 176.300 0.206 0.000 1.142 198 D CA 1.355 55.530 54.000 0.293 0.000 0.884 198 D CB 0.321 41.302 40.800 0.301 0.000 1.199 198 D HN -0.186 8.192 8.370 0.336 0.193 0.438 199 A N 0.697 123.604 122.820 0.145 0.000 2.343 199 A HA 0.809 nan 4.320 nan 0.000 0.308 199 A C -2.146 175.418 177.584 -0.034 0.000 1.092 199 A CA -1.036 50.978 52.037 -0.037 0.000 0.751 199 A CB 2.633 21.692 19.000 0.098 0.000 1.203 199 A HN 0.323 8.607 8.150 0.224 0.000 0.452 200 H N 3.038 121.923 119.070 -0.309 0.000 2.469 200 H HA 0.800 nan 4.556 nan 0.000 0.342 200 H C -1.354 173.609 175.328 -0.609 0.000 1.115 200 H CA -3.010 52.862 56.048 -0.293 0.000 1.204 200 H CB 3.436 33.078 29.762 -0.199 0.000 1.492 200 H HN 0.941 8.948 8.280 -0.455 0.000 0.499 201 F N 1.263 121.061 119.950 -0.252 0.000 2.495 201 F HA 0.244 nan 4.527 nan 0.000 0.327 201 F C -1.437 174.138 175.800 -0.374 0.000 1.103 201 F CA -1.656 56.090 58.000 -0.423 0.000 0.949 201 F CB 2.783 41.228 39.000 -0.926 0.000 1.142 201 F HN 0.650 8.943 8.300 -0.011 0.000 0.457 202 D N 3.203 123.297 120.400 -0.510 0.000 2.346 202 D HA -0.089 nan 4.640 nan 0.000 0.260 202 D C 0.479 176.885 176.300 0.177 0.000 1.252 202 D CA 0.279 53.832 54.000 -0.745 0.000 0.895 202 D CB 0.615 40.810 40.800 -1.009 0.000 1.097 202 D HN 0.176 8.346 8.370 -0.333 0.000 0.489 203 D N 7.995 128.533 120.400 0.230 0.000 2.338 203 D HA -0.073 nan 4.640 nan 0.000 0.239 203 D C 0.153 176.548 176.300 0.159 0.000 1.095 203 D CA 1.041 55.254 54.000 0.354 0.000 0.888 203 D CB 0.156 41.141 40.800 0.309 0.000 0.899 203 D HN 0.276 8.609 8.370 0.119 0.109 0.525 204 D N -1.316 119.115 120.400 0.051 0.000 2.350 204 D HA 0.125 nan 4.640 nan 0.000 0.213 204 D C -0.090 176.151 176.300 -0.098 0.000 1.031 204 D CA 0.670 54.667 54.000 -0.006 0.000 0.861 204 D CB 0.961 41.765 40.800 0.006 0.000 0.926 204 D HN -0.480 8.102 8.370 0.008 -0.208 0.520 205 E N -2.000 118.075 120.200 -0.208 0.000 2.280 205 E HA 0.182 nan 4.350 nan 0.000 0.264 205 E C -0.145 176.135 176.600 -0.534 0.000 1.064 205 E CA -1.338 54.789 56.400 -0.454 0.000 0.900 205 E CB 1.080 30.249 29.700 -0.884 0.000 1.123 205 E HN -0.680 7.556 8.360 -0.125 0.049 0.418 206 T N 3.798 118.072 114.554 -0.466 0.000 2.811 206 T HA 0.306 nan 4.350 nan 0.000 0.309 206 T C -1.068 173.406 174.700 -0.376 0.000 1.005 206 T CA -1.814 60.092 62.100 -0.323 0.000 0.955 206 T CB -0.229 68.524 68.868 -0.192 0.000 0.970 206 T HN 0.108 8.122 8.240 -0.377 0.000 0.496 207 W N 8.763 130.076 121.300 0.020 0.000 2.315 207 W HA 0.304 nan 4.660 nan 0.000 0.316 207 W C -0.196 176.315 176.519 -0.014 0.000 1.211 207 W CA -0.679 56.681 57.345 0.026 0.000 1.201 207 W CB 0.941 30.416 29.460 0.025 0.000 1.184 207 W HN -0.266 8.142 8.180 -0.052 -0.259 0.544 208 T N -1.705 112.995 114.554 0.244 0.000 2.838 208 T HA 0.479 nan 4.350 nan 0.000 0.292 208 T C -0.385 174.394 174.700 0.133 0.000 1.113 208 T CA -1.729 60.444 62.100 0.121 0.000 1.008 208 T CB 3.559 72.449 68.868 0.037 0.000 1.259 208 T HN 0.569 9.008 8.240 0.330 0.000 0.520 209 S N -1.275 114.474 115.700 0.082 0.000 2.575 209 S HA 0.280 nan 4.470 nan 0.000 0.237 209 S C -0.420 174.240 174.600 0.101 0.000 0.975 209 S CA 0.074 58.324 58.200 0.085 0.000 0.960 209 S CB -0.529 62.692 63.200 0.035 0.000 0.822 209 S HN 0.450 8.790 8.310 0.051 0.000 0.472 210 S N 1.090 116.841 115.700 0.085 0.000 3.081 210 S HA 0.331 nan 4.470 nan 0.000 0.316 210 S C -0.506 174.042 174.600 -0.087 0.000 1.089 210 S CA -1.398 56.831 58.200 0.049 0.000 0.897 210 S CB 1.546 64.736 63.200 -0.017 0.000 1.358 210 S HN -0.739 7.536 8.310 0.069 0.077 0.678 211 S N -2.274 113.200 115.700 -0.377 0.000 2.558 211 S HA 0.012 nan 4.470 nan 0.000 0.217 211 S C 0.652 174.972 174.600 -0.466 0.000 0.975 211 S CA 1.169 58.821 58.200 -0.914 0.000 0.912 211 S CB 0.377 63.011 63.200 -0.943 0.000 0.776 211 S HN 0.018 8.180 8.310 -0.246 0.000 0.526 212 K N 2.926 123.167 120.400 -0.266 0.000 2.168 212 K HA 0.101 nan 4.320 nan 0.000 0.258 212 K C 0.857 177.315 176.600 -0.237 0.000 1.010 212 K CA -0.119 56.039 56.287 -0.216 0.000 0.929 212 K CB 0.355 32.767 32.500 -0.147 0.000 0.998 212 K HN -0.711 7.357 8.250 -0.209 0.056 0.479 213 G N -0.467 108.153 108.800 -0.301 0.000 2.661 213 G HA2 -0.387 nan 3.960 nan 0.000 0.327 213 G HA3 -0.387 nan 3.960 nan 0.000 0.327 213 G C -0.983 173.534 174.900 -0.639 0.000 1.320 213 G CA 1.061 45.903 45.100 -0.430 0.000 0.997 213 G HN 0.153 8.278 8.290 -0.274 0.000 0.543 214 Y N 1.095 121.197 120.300 -0.329 0.000 2.328 214 Y HA 0.042 nan 4.550 nan 0.000 0.337 214 Y C -1.182 174.764 175.900 0.077 0.000 0.966 214 Y CA -1.345 56.537 58.100 -0.364 0.000 1.136 214 Y CB 1.260 39.305 38.460 -0.692 0.000 1.170 214 Y HN 0.162 8.280 8.280 -0.269 0.000 0.470 215 N N 5.011 123.953 118.700 0.402 0.000 2.438 215 N HA -0.118 nan 4.740 nan 0.000 0.267 215 N C 0.762 176.548 175.510 0.460 0.000 1.222 215 N CA 1.096 54.420 53.050 0.457 0.000 0.930 215 N CB 0.766 39.612 38.487 0.598 0.000 1.083 215 N HN -0.071 8.601 8.380 0.487 0.000 0.476 216 L N 8.359 129.800 121.223 0.362 0.000 2.042 216 L HA -0.303 nan 4.340 nan 0.000 0.210 216 L C 0.955 177.852 176.870 0.044 0.000 1.076 216 L CA 3.456 58.382 54.840 0.143 0.000 0.749 216 L CB -0.272 41.723 42.059 -0.107 0.000 0.893 216 L HN 0.411 8.837 8.230 0.325 0.000 0.432 217 F N -1.586 118.337 119.950 -0.044 0.000 2.091 217 F HA -0.417 nan 4.527 nan 0.000 0.299 217 F C 1.222 176.954 175.800 -0.113 0.000 1.103 217 F CA 3.133 61.070 58.000 -0.104 0.000 1.228 217 F CB -0.406 38.521 39.000 -0.123 0.000 0.984 217 F HN -0.749 7.751 8.300 0.254 -0.047 0.477 218 L N -2.192 118.798 121.223 -0.388 0.000 2.017 218 L HA -0.466 nan 4.340 nan 0.000 0.208 218 L C 2.161 178.934 176.870 -0.161 0.000 1.073 218 L CA 3.288 57.850 54.840 -0.462 0.000 0.745 218 L CB -0.424 41.593 42.059 -0.070 0.000 0.894 218 L HN -0.501 8.029 8.230 0.056 -0.267 0.432 219 V N -1.432 118.554 119.914 0.121 0.000 2.407 219 V HA -0.476 nan 4.120 nan 0.000 0.248 219 V C 1.871 178.002 176.094 0.061 0.000 1.055 219 V CA 4.219 66.638 62.300 0.198 0.000 1.049 219 V CB -1.378 30.691 31.823 0.410 0.000 0.662 219 V HN -0.343 7.988 8.190 0.235 0.000 0.455 220 A N -1.210 121.558 122.820 -0.087 0.000 1.902 220 A HA -0.339 nan 4.320 nan 0.000 0.217 220 A C 1.662 178.755 177.584 -0.819 0.000 1.181 220 A CA 3.421 55.179 52.037 -0.464 0.000 0.623 220 A CB -0.892 17.870 19.000 -0.398 0.000 0.818 220 A HN 0.318 8.414 8.150 -0.090 0.000 0.443 221 A N -1.698 120.817 122.820 -0.509 0.000 1.908 221 A HA -0.361 nan 4.320 nan 0.000 0.218 221 A C 1.910 179.553 177.584 0.099 0.000 1.181 221 A CA 3.089 54.977 52.037 -0.249 0.000 0.627 221 A CB -0.881 17.769 19.000 -0.583 0.000 0.818 221 A HN 0.069 7.889 8.150 -0.549 0.000 0.445 222 H N -0.472 118.549 119.070 -0.083 0.000 2.326 222 H HA -0.303 nan 4.556 nan 0.000 0.301 222 H C 2.333 177.564 175.328 -0.161 0.000 1.081 222 H CA 3.858 59.893 56.048 -0.021 0.000 1.334 222 H CB 0.361 30.124 29.762 0.001 0.000 1.385 222 H HN -0.408 7.875 8.280 0.004 0.000 0.504 223 E N -1.357 118.802 120.200 -0.069 0.000 2.110 223 E HA -0.360 nan 4.350 nan 0.000 0.193 223 E C 2.625 179.185 176.600 -0.067 0.000 0.988 223 E CA 2.497 58.835 56.400 -0.103 0.000 0.804 223 E CB -0.607 28.930 29.700 -0.272 0.000 0.745 223 E HN -0.044 8.302 8.360 -0.024 0.000 0.458 224 F N -1.669 118.199 119.950 -0.137 0.000 2.293 224 F HA -0.244 nan 4.527 nan 0.000 0.300 224 F C 2.178 177.718 175.800 -0.433 0.000 1.086 224 F CA 1.458 59.315 58.000 -0.240 0.000 1.375 224 F CB -0.337 38.435 39.000 -0.381 0.000 1.045 224 F HN 0.565 8.489 8.300 -0.449 0.106 0.516 225 G N -1.406 107.176 108.800 -0.364 0.000 2.418 225 G HA2 -0.376 nan 3.960 nan 0.000 0.217 225 G HA3 -0.376 nan 3.960 nan 0.000 0.217 225 G C 1.152 175.781 174.900 -0.452 0.000 1.158 225 G CA 2.535 47.156 45.100 -0.798 0.000 0.771 225 G HN -0.303 7.784 8.290 -0.134 0.123 0.545 226 H N 2.366 121.275 119.070 -0.269 0.000 2.326 226 H HA -0.104 nan 4.556 nan 0.000 0.301 226 H C 3.076 178.353 175.328 -0.086 0.000 1.081 226 H CA 2.300 58.222 56.048 -0.210 0.000 1.334 226 H CB -0.601 29.028 29.762 -0.222 0.000 1.385 226 H HN -0.071 7.849 8.280 -0.437 0.098 0.504 227 S N 0.515 116.304 115.700 0.148 0.000 2.419 227 S HA -0.282 nan 4.470 nan 0.000 0.235 227 S C 1.900 176.709 174.600 0.349 0.000 1.019 227 S CA 4.036 62.392 58.200 0.260 0.000 0.982 227 S CB -0.176 63.220 63.200 0.327 0.000 0.789 227 S HN -0.065 8.263 8.310 0.143 0.068 0.490 228 L N -3.574 117.767 121.223 0.197 0.000 2.567 228 L HA -0.036 nan 4.340 nan 0.000 0.225 228 L C 0.166 177.157 176.870 0.202 0.000 1.119 228 L CA 0.547 55.564 54.840 0.295 0.000 0.871 228 L CB 0.313 42.419 42.059 0.079 0.000 1.036 228 L HN -0.351 7.757 8.230 0.024 0.136 0.459 229 G N -2.853 105.963 108.800 0.026 0.000 2.205 229 G HA2 -0.336 nan 3.960 nan 0.000 0.180 229 G HA3 -0.336 nan 3.960 nan 0.000 0.180 229 G C -0.699 174.162 174.900 -0.064 0.000 1.004 229 G CA -0.547 44.529 45.100 -0.041 0.000 0.670 229 G HN -0.337 7.787 8.290 0.009 0.172 0.496 230 L N 0.853 122.021 121.223 -0.090 0.000 2.312 230 L HA 0.188 nan 4.340 nan 0.000 0.281 230 L C -0.997 175.847 176.870 -0.042 0.000 1.070 230 L CA -0.280 54.504 54.840 -0.094 0.000 0.805 230 L CB 0.643 42.604 42.059 -0.163 0.000 1.174 230 L HN -0.169 7.984 8.230 -0.128 0.000 0.434 231 D N 2.505 122.882 120.400 -0.040 0.000 2.567 231 D HA 0.072 nan 4.640 nan 0.000 0.275 231 D C -0.644 175.627 176.300 -0.049 0.000 1.195 231 D CA -2.259 51.700 54.000 -0.069 0.000 1.087 231 D CB 1.597 42.349 40.800 -0.080 0.000 1.165 231 D HN 0.117 8.466 8.370 -0.034 0.000 0.609 232 H N -1.151 118.008 119.070 0.148 0.000 2.707 232 H HA 0.059 nan 4.556 nan 0.000 0.359 232 H C -1.103 174.298 175.328 0.123 0.000 1.113 232 H CA 0.614 56.748 56.048 0.144 0.000 1.422 232 H CB 0.993 30.830 29.762 0.125 0.000 1.443 232 H HN 0.233 8.422 8.280 -0.152 0.000 0.591 233 S N 2.977 118.866 115.700 0.314 0.000 2.690 233 S HA 0.129 nan 4.470 nan 0.000 0.291 233 S C -0.820 173.973 174.600 0.322 0.000 1.138 233 S CA -2.038 56.317 58.200 0.258 0.000 1.013 233 S CB 1.105 64.450 63.200 0.242 0.000 1.053 233 S HN 0.111 8.535 8.310 0.381 0.114 0.539 234 K N 1.250 121.801 120.400 0.252 0.000 2.356 234 K HA 0.076 nan 4.320 nan 0.000 0.195 234 K C 0.217 176.972 176.600 0.259 0.000 1.037 234 K CA 0.468 56.922 56.287 0.279 0.000 1.014 234 K CB 0.272 32.870 32.500 0.163 0.000 0.815 234 K HN -0.045 8.316 8.250 0.185 0.000 0.507 235 D N 3.724 124.214 120.400 0.151 0.000 2.363 235 D HA 0.124 nan 4.640 nan 0.000 0.263 235 D C -0.163 175.952 176.300 -0.308 0.000 1.258 235 D CA -2.578 51.406 54.000 -0.027 0.000 0.907 235 D CB 0.653 41.452 40.800 -0.002 0.000 1.107 235 D HN -0.325 8.113 8.370 0.170 0.034 0.495 236 P HA -0.146 nan 4.420 nan 0.000 0.221 236 P C -0.086 176.762 177.300 -0.754 0.000 1.145 236 P CA 0.983 63.218 63.100 -1.441 0.000 0.795 236 P CB 0.346 31.565 31.700 -0.800 0.000 0.775 237 G N -3.937 104.647 108.800 -0.360 0.000 3.042 237 G HA2 0.005 nan 3.960 nan 0.000 0.212 237 G HA3 0.005 nan 3.960 nan 0.000 0.212 237 G C -0.649 174.197 174.900 -0.090 0.000 1.166 237 G CA -0.840 44.147 45.100 -0.188 0.000 0.767 237 G HN -0.591 7.767 8.290 -0.295 -0.245 0.546 238 A N 0.263 123.059 122.820 -0.040 0.000 2.340 238 A HA 0.148 nan 4.320 nan 0.000 0.268 238 A C 0.578 178.269 177.584 0.179 0.000 1.100 238 A CA -0.803 51.282 52.037 0.080 0.000 0.803 238 A CB 1.062 20.145 19.000 0.138 0.000 1.043 238 A HN -0.472 7.445 8.150 -0.104 0.170 0.488 239 L N 2.911 124.244 121.223 0.183 0.000 2.131 239 L HA -0.127 nan 4.340 nan 0.000 0.210 239 L C 1.191 178.302 176.870 0.401 0.000 1.092 239 L CA 2.920 57.918 54.840 0.264 0.000 0.759 239 L CB 0.491 42.692 42.059 0.237 0.000 0.903 239 L HN 0.656 9.416 8.230 0.130 -0.452 0.435 240 M N -3.474 116.333 119.600 0.345 0.000 2.628 240 M HA -0.028 nan 4.480 nan 0.000 0.232 240 M C -0.071 176.535 176.300 0.511 0.000 1.128 240 M CA -1.649 53.847 55.300 0.327 0.000 1.040 240 M CB -2.204 30.486 32.600 0.150 0.000 1.608 240 M HN -0.486 8.249 8.290 0.284 -0.275 0.507 241 F N 4.736 124.849 119.950 0.271 0.000 2.538 241 F HA 0.030 nan 4.527 nan 0.000 0.371 241 F C -0.706 175.178 175.800 0.140 0.000 1.087 241 F CA -1.757 56.345 58.000 0.169 0.000 1.250 241 F CB 0.858 39.912 39.000 0.090 0.000 1.110 241 F HN -0.519 7.891 8.300 0.514 0.198 0.570 242 P HA -0.045 nan 4.420 nan 0.000 0.259 242 P C -1.963 175.073 177.300 -0.441 0.000 1.307 242 P CA 0.615 63.359 63.100 -0.592 0.000 0.768 242 P CB -0.618 30.498 31.700 -0.973 0.000 1.199 243 I N -1.102 119.290 120.570 -0.298 0.000 2.498 243 I HA 0.077 nan 4.170 nan 0.000 0.290 243 I C -1.102 175.079 176.117 0.107 0.000 1.032 243 I CA -1.091 60.168 61.300 -0.068 0.000 1.073 243 I CB 2.847 40.837 38.000 -0.018 0.000 1.251 243 I HN -1.055 6.938 8.210 -0.210 0.090 0.426 244 Y N 8.126 128.444 120.300 0.030 0.000 2.511 244 Y HA -0.101 nan 4.550 nan 0.000 0.332 244 Y C -0.927 175.070 175.900 0.161 0.000 1.177 244 Y CA 1.387 59.553 58.100 0.111 0.000 1.422 244 Y CB 0.504 39.087 38.460 0.205 0.000 1.271 244 Y HN 0.226 8.643 8.280 0.229 0.000 0.550 245 T N 8.379 122.585 114.554 -0.581 0.000 2.971 245 T HA 0.076 nan 4.350 nan 0.000 0.304 245 T C -2.202 172.144 174.700 -0.589 0.000 1.038 245 T CA -0.522 61.340 62.100 -0.396 0.000 1.007 245 T CB 0.964 69.765 68.868 -0.112 0.000 1.055 245 T HN -0.101 7.711 8.240 -0.713 0.000 0.451 246 Y N 2.350 122.387 120.300 -0.439 0.000 2.308 246 Y HA 0.575 nan 4.550 nan 0.000 0.329 246 Y C 0.176 176.044 175.900 -0.054 0.000 1.111 246 Y CA 1.346 59.318 58.100 -0.213 0.000 1.179 246 Y CB 0.964 39.414 38.460 -0.016 0.000 1.201 246 Y HN 0.410 8.655 8.280 -0.058 0.000 0.483 253 M N 6.723 125.834 119.600 -0.816 0.000 2.267 253 M HA 0.450 nan 4.480 nan 0.000 0.289 253 M C -2.039 173.741 176.300 -0.867 0.000 1.043 253 M CA -0.454 54.485 55.300 -0.601 0.000 0.928 253 M CB 1.891 34.315 32.600 -0.293 0.000 1.613 253 M HN 0.247 7.987 8.290 -0.916 0.000 0.450 254 L N 3.883 124.714 121.223 -0.653 0.000 2.628 254 L HA 0.014 nan 4.340 nan 0.000 0.274 254 L C -1.609 175.074 176.870 -0.312 0.000 1.209 254 L CA -1.134 53.419 54.840 -0.478 0.000 0.930 254 L CB 0.301 42.181 42.059 -0.298 0.000 1.183 254 L HN 0.182 8.156 8.230 -0.426 0.000 0.492 255 P HA 0.041 nan 4.420 nan 0.000 0.269 255 P C -0.246 177.013 177.300 -0.069 0.000 1.215 255 P CA -0.527 62.488 63.100 -0.142 0.000 0.780 255 P CB 1.109 32.753 31.700 -0.093 0.000 0.898 256 D N 2.324 122.695 120.400 -0.048 0.000 2.149 256 D HA -0.387 nan 4.640 nan 0.000 0.198 256 D C 1.458 177.771 176.300 0.023 0.000 0.990 256 D CA 3.652 57.645 54.000 -0.011 0.000 0.839 256 D CB 0.268 41.061 40.800 -0.012 0.000 0.948 256 D HN 0.401 8.735 8.370 -0.061 0.000 0.460 257 D N -1.983 118.433 120.400 0.026 0.000 2.123 257 D HA -0.320 nan 4.640 nan 0.000 0.196 257 D C 1.842 178.202 176.300 0.100 0.000 0.992 257 D CA 3.627 57.661 54.000 0.057 0.000 0.833 257 D CB -0.039 40.795 40.800 0.057 0.000 0.954 257 D HN 0.415 8.779 8.370 0.006 0.009 0.455 258 D N -0.774 119.696 120.400 0.117 0.000 2.144 258 D HA -0.203 nan 4.640 nan 0.000 0.200 258 D C 2.434 178.886 176.300 0.254 0.000 0.978 258 D CA 3.162 57.295 54.000 0.221 0.000 0.833 258 D CB 0.002 40.933 40.800 0.219 0.000 0.961 258 D HN -0.668 7.748 8.370 0.077 0.000 0.470 259 V N 1.614 121.615 119.914 0.145 0.000 2.295 259 V HA -0.435 nan 4.120 nan 0.000 0.246 259 V C 2.360 178.544 176.094 0.151 0.000 1.049 259 V CA 4.537 66.925 62.300 0.146 0.000 1.024 259 V CB -0.765 31.099 31.823 0.069 0.000 0.648 259 V HN -0.113 8.052 8.190 0.080 0.072 0.447 260 Q N -1.974 117.892 119.800 0.110 0.000 2.084 260 Q HA -0.293 nan 4.340 nan 0.000 0.202 260 Q C 2.893 178.955 176.000 0.103 0.000 0.978 260 Q CA 2.855 58.712 55.803 0.091 0.000 0.844 260 Q CB -0.906 27.871 28.738 0.065 0.000 0.898 260 Q HN 0.480 8.805 8.270 0.092 0.000 0.426 261 G N -0.398 108.477 108.800 0.125 0.000 2.404 261 G HA2 -0.257 nan 3.960 nan 0.000 0.215 261 G HA3 -0.257 nan 3.960 nan 0.000 0.215 261 G C 1.625 176.599 174.900 0.124 0.000 1.174 261 G CA 1.571 46.737 45.100 0.110 0.000 0.780 261 G HN -0.078 8.217 8.290 0.139 0.078 0.537 262 I N 2.433 123.135 120.570 0.220 0.000 2.394 262 I HA -0.322 nan 4.170 nan 0.000 0.251 262 I C 1.111 177.381 176.117 0.255 0.000 1.136 262 I CA 1.460 62.925 61.300 0.273 0.000 1.425 262 I CB 0.119 38.398 38.000 0.465 0.000 1.079 262 I HN 0.066 8.446 8.210 0.284 0.000 0.425 263 Q N -1.658 118.265 119.800 0.205 0.000 2.297 263 Q HA -0.290 nan 4.340 nan 0.000 0.204 263 Q C 2.917 178.970 176.000 0.089 0.000 0.962 263 Q CA 3.177 59.077 55.803 0.161 0.000 0.879 263 Q CB -0.294 28.525 28.738 0.134 0.000 0.947 263 Q HN 0.107 8.498 8.270 0.202 0.000 0.462 264 S N 0.371 116.104 115.700 0.054 0.000 2.423 264 S HA -0.247 nan 4.470 nan 0.000 0.231 264 S C 1.304 175.867 174.600 -0.062 0.000 1.014 264 S CA 3.548 61.751 58.200 0.005 0.000 0.965 264 S CB -0.184 63.019 63.200 0.004 0.000 0.785 264 S HN -0.220 8.019 8.310 0.075 0.116 0.495 265 L N -0.265 120.881 121.223 -0.128 0.000 2.221 265 L HA -0.089 nan 4.340 nan 0.000 0.202 265 L C 1.758 178.311 176.870 -0.528 0.000 1.074 265 L CA 2.475 57.073 54.840 -0.403 0.000 0.795 265 L CB 0.836 42.509 42.059 -0.642 0.000 0.960 265 L HN -0.781 7.284 8.230 -0.052 0.134 0.458 266 Y N -6.512 113.831 120.300 0.072 0.000 2.453 266 Y HA 0.025 nan 4.550 nan 0.000 0.247 266 Y C 0.001 175.942 175.900 0.069 0.000 1.124 266 Y CA -0.350 57.795 58.100 0.076 0.000 1.243 266 Y CB 1.693 40.212 38.460 0.099 0.000 1.213 266 Y HN -0.238 8.075 8.280 0.054 0.000 0.523 267 G N -0.322 108.584 108.800 0.177 0.000 2.756 267 G HA2 -0.198 nan 3.960 nan 0.000 0.678 267 G HA3 -0.198 nan 3.960 nan 0.000 0.678 267 G C -2.533 172.456 174.900 0.148 0.000 1.349 267 G CA -0.775 44.404 45.100 0.132 0.000 0.847 267 G HN -0.439 7.817 8.290 0.141 0.118 0.548 268 P HA -0.003 nan 4.420 nan 0.000 0.235 268 P C -0.448 176.911 177.300 0.098 0.000 1.177 268 P CA 0.332 63.495 63.100 0.105 0.000 0.785 268 P CB 0.584 32.331 31.700 0.078 0.000 0.885 269 G N 0.102 108.954 108.800 0.088 0.000 2.569 269 G HA2 -0.396 nan 3.960 nan 0.000 0.259 269 G HA3 -0.396 nan 3.960 nan 0.000 0.259 269 G C -1.279 173.655 174.900 0.057 0.000 1.263 269 G CA 0.206 45.348 45.100 0.070 0.000 0.928 269 G HN -0.329 7.980 8.290 0.089 0.034 0.572 270 D N 2.810 123.240 120.400 0.049 0.000 2.417 270 D HA 0.021 nan 4.640 nan 0.000 0.250 270 D C -0.414 175.913 176.300 0.044 0.000 1.166 270 D CA 0.818 54.843 54.000 0.041 0.000 0.881 270 D CB 0.269 41.090 40.800 0.036 0.000 1.164 270 D HN 0.032 8.432 8.370 0.050 0.000 0.467 271 E N 0.000 120.223 120.200 0.039 0.000 2.725 271 E HA 0.000 nan 4.350 nan 0.000 0.291 271 E CA 0.000 56.422 56.400 0.036 0.000 0.976 271 E CB 0.000 29.721 29.700 0.035 0.000 0.812 271 E HN 0.000 8.381 8.360 0.035 0.000 0.440