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 1ld4_1_D DATA FIRST_RESID 6114 DATA SEQUENCE RLFDVKNEDG DVIGHALAME GKVMKPLHVK GTIDHPVLSK LKFTKSSAYD DATA SEQUENCE MEFAQLPVNM RSEAFTYTSE HPEGFYNWHH GAVQYSGGRF TIPRGVGGRG DATA SEQUENCE DSGRPIMDNS GRVVAIVLGG ADEGTRTALS VVTWNSKGKT IKTTPEGTEE DATA SEQUENCE W 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 6114 R HA 0.000 nan 4.340 nan 0.000 0.208 6114 R C 0.000 176.137 176.300 -0.272 0.000 0.893 6114 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 6114 R CB 0.000 29.851 30.300 -0.748 0.000 0.687 6115 L N 0.802 121.714 121.223 -0.518 0.000 2.386 6115 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 6115 L C -1.579 174.954 176.870 -0.562 0.000 0.993 6115 L CA -0.602 54.110 54.840 -0.214 0.000 0.819 6115 L CB 1.292 43.328 42.059 -0.038 0.000 1.294 6115 L HN -0.103 nan 8.230 nan 0.000 0.414 6116 F N 1.639 121.674 119.950 0.141 0.000 2.576 6116 F HA 0.480 5.007 4.527 0.000 0.000 0.313 6116 F C -0.023 175.850 175.800 0.121 0.000 1.078 6116 F CA -0.962 57.110 58.000 0.120 0.000 0.921 6116 F CB 1.459 40.513 39.000 0.089 0.000 1.232 6116 F HN 0.360 nan 8.300 nan 0.000 0.459 6117 D N 1.459 121.997 120.400 0.230 0.000 2.372 6117 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 6117 D C -0.539 175.767 176.300 0.010 0.000 1.121 6117 D CA 0.145 54.165 54.000 0.033 0.000 0.898 6117 D CB 1.821 42.630 40.800 0.015 0.000 1.202 6117 D HN 0.109 nan 8.370 nan 0.000 0.428 6118 V N 2.883 122.732 119.914 -0.107 0.000 2.357 6118 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 6118 V C 0.328 176.371 176.094 -0.086 0.000 1.018 6118 V CA -0.701 61.552 62.300 -0.078 0.000 0.841 6118 V CB 1.326 33.089 31.823 -0.100 0.000 0.991 6118 V HN 0.285 nan 8.190 nan 0.000 0.437 6119 K N 3.512 123.882 120.400 -0.049 0.000 2.156 6119 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 6119 K C -0.037 176.543 176.600 -0.033 0.000 0.950 6119 K CA -0.763 55.501 56.287 -0.038 0.000 0.849 6119 K CB 1.488 33.977 32.500 -0.019 0.000 1.100 6119 K HN 0.814 nan 8.250 nan 0.000 0.434 6120 N N 0.729 119.414 118.700 -0.025 0.000 2.366 6120 N HA 0.004 4.744 4.740 -0.000 0.000 0.277 6120 N C 0.473 175.975 175.510 -0.013 0.000 1.275 6120 N CA -0.152 52.887 53.050 -0.018 0.000 0.964 6120 N CB 0.345 38.826 38.487 -0.010 0.000 1.167 6120 N HN 0.403 nan 8.380 nan 0.000 0.568 6121 E N -0.972 119.223 120.200 -0.009 0.000 2.268 6121 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 6121 E C 0.085 176.683 176.600 -0.005 0.000 0.995 6121 E CA 0.960 57.356 56.400 -0.007 0.000 0.836 6121 E CB -0.265 29.432 29.700 -0.005 0.000 0.763 6121 E HN 0.677 nan 8.360 nan 0.000 0.491 6122 D N -1.087 119.311 120.400 -0.004 0.000 2.328 6122 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 6122 D C 1.061 177.359 176.300 -0.003 0.000 1.066 6122 D CA 0.744 54.743 54.000 -0.003 0.000 0.861 6122 D CB 0.154 40.953 40.800 -0.001 0.000 0.912 6122 D HN 0.230 nan 8.370 nan 0.000 0.521 6123 G N 0.332 109.129 108.800 -0.005 0.000 2.205 6123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 6123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 6123 G C -0.069 174.826 174.900 -0.008 0.000 0.980 6123 G CA 0.199 45.295 45.100 -0.005 0.000 0.632 6123 G HN 0.387 nan 8.290 nan 0.000 0.533 6124 D N 0.547 120.941 120.400 -0.009 0.000 2.382 6124 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 6124 D C 0.771 177.056 176.300 -0.025 0.000 1.120 6124 D CA -0.102 53.891 54.000 -0.012 0.000 0.890 6124 D CB 1.901 42.697 40.800 -0.007 0.000 1.201 6124 D HN 0.110 nan 8.370 nan 0.000 0.433 6125 V N 2.968 122.861 119.914 -0.034 0.000 2.415 6125 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 6125 V C 1.348 177.397 176.094 -0.075 0.000 1.042 6125 V CA -0.022 62.232 62.300 -0.076 0.000 1.000 6125 V CB 0.036 31.807 31.823 -0.086 0.000 1.015 6125 V HN 0.444 nan 8.190 nan 0.000 0.478 6126 I N 1.887 122.405 120.570 -0.088 0.000 4.025 6126 I HA 0.787 4.957 4.170 -0.000 0.000 0.336 6126 I C 0.730 176.811 176.117 -0.060 0.000 1.390 6126 I CA 0.158 61.432 61.300 -0.043 0.000 1.099 6126 I CB 0.351 38.339 38.000 -0.019 0.000 1.049 6126 I HN 0.631 nan 8.210 nan 0.000 0.394 6127 G N -0.074 108.609 108.800 -0.195 0.000 2.315 6127 G HA2 0.437 4.396 3.960 -0.000 0.000 0.294 6127 G HA3 0.437 4.396 3.960 -0.000 0.000 0.294 6127 G C -1.993 172.605 174.900 -0.503 0.000 1.300 6127 G CA -0.815 44.172 45.100 -0.188 0.000 0.843 6127 G HN 0.327 nan 8.290 nan 0.000 0.527 6128 H N -0.975 118.131 119.070 0.061 0.000 2.895 6128 H HA 0.807 5.363 4.556 -0.000 0.000 0.373 6128 H C 0.165 175.564 175.328 0.119 0.000 1.174 6128 H CA 0.192 56.293 56.048 0.089 0.000 1.144 6128 H CB 2.074 31.885 29.762 0.082 0.000 1.793 6128 H HN 0.898 nan 8.280 nan 0.000 0.551 6129 A N 1.593 124.592 122.820 0.298 0.000 2.356 6129 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 6129 A C -1.533 176.291 177.584 0.399 0.000 1.119 6129 A CA -0.610 51.603 52.037 0.294 0.000 0.790 6129 A CB 1.119 20.269 19.000 0.249 0.000 1.273 6129 A HN 0.472 nan 8.150 nan 0.000 0.452 6130 L N 0.977 122.418 121.223 0.363 0.000 2.408 6130 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 6130 L C -0.109 176.969 176.870 0.347 0.000 0.986 6130 L CA -0.170 54.897 54.840 0.378 0.000 0.820 6130 L CB 1.941 44.192 42.059 0.320 0.000 1.303 6130 L HN 0.922 nan 8.230 nan 0.000 0.411 6131 A N 6.289 129.323 122.820 0.357 0.000 2.260 6131 A HA 0.750 5.070 4.320 -0.000 0.000 0.312 6131 A C -0.568 177.141 177.584 0.209 0.000 1.321 6131 A CA -0.311 51.866 52.037 0.234 0.000 0.928 6131 A CB 0.176 19.307 19.000 0.219 0.000 1.158 6131 A HN 0.860 nan 8.150 nan 0.000 0.542 6132 M N 2.420 122.113 119.600 0.155 0.000 2.365 6132 M HA 0.350 4.830 4.480 -0.000 0.000 0.287 6132 M C -0.812 175.495 176.300 0.012 0.000 1.154 6132 M CA -0.139 55.246 55.300 0.143 0.000 0.941 6132 M CB 1.459 34.167 32.600 0.180 0.000 1.704 6132 M HN 0.756 nan 8.290 nan 0.000 0.479 6133 E N 2.683 122.882 120.200 -0.001 0.000 2.269 6133 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 6133 E C 0.653 177.210 176.600 -0.071 0.000 1.244 6133 E CA 1.537 57.896 56.400 -0.068 0.000 0.713 6133 E CB -1.737 27.856 29.700 -0.178 0.000 1.178 6133 E HN 1.250 nan 8.360 nan 0.000 0.370 6134 G N -0.088 108.693 108.800 -0.033 0.000 2.176 6134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 6134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 6134 G C 0.207 175.094 174.900 -0.023 0.000 0.979 6134 G CA 1.006 46.087 45.100 -0.030 0.000 0.641 6134 G HN 0.507 nan 8.290 nan 0.000 0.530 6135 K N -0.776 119.616 120.400 -0.012 0.000 2.509 6135 K HA 0.779 5.099 4.320 -0.000 0.000 0.266 6135 K C -0.547 176.086 176.600 0.055 0.000 0.987 6135 K CA -0.991 55.305 56.287 0.014 0.000 0.868 6135 K CB 2.353 34.886 32.500 0.055 0.000 1.421 6135 K HN 0.303 nan 8.250 nan 0.000 0.444 6136 V N 1.368 121.315 119.914 0.055 0.000 2.509 6136 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 6136 V C 0.067 176.328 176.094 0.278 0.000 1.047 6136 V CA -0.676 61.705 62.300 0.135 0.000 0.952 6136 V CB 0.517 32.399 31.823 0.099 0.000 0.988 6136 V HN 0.907 nan 8.190 nan 0.000 0.469 6137 M N 3.512 123.302 119.600 0.318 0.000 2.470 6137 M HA 0.818 5.298 4.480 -0.000 0.000 0.285 6137 M C -1.349 175.132 176.300 0.302 0.000 1.213 6137 M CA -0.839 54.679 55.300 0.363 0.000 0.901 6137 M CB 2.781 35.557 32.600 0.292 0.000 1.718 6137 M HN 0.722 nan 8.290 nan 0.000 0.469 6138 K N 0.220 120.775 120.400 0.259 0.000 2.536 6138 K HA 0.821 5.141 4.320 -0.000 0.000 0.269 6138 K C -3.450 173.217 176.600 0.111 0.000 0.965 6138 K CA -1.857 54.517 56.287 0.146 0.000 0.860 6138 K CB 1.993 34.512 32.500 0.032 0.000 1.423 6138 K HN 0.272 nan 8.250 nan 0.000 0.438 6139 P HA 0.022 nan 4.420 nan 0.000 0.271 6139 P C 0.257 177.533 177.300 -0.039 0.000 1.216 6139 P CA -0.527 62.587 63.100 0.023 0.000 0.771 6139 P CB 0.603 32.260 31.700 -0.071 0.000 0.864 6140 L N 4.444 125.693 121.223 0.045 0.000 2.141 6140 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 6140 L C 2.183 179.061 176.870 0.014 0.000 1.094 6140 L CA 1.710 56.569 54.840 0.032 0.000 0.763 6140 L CB -1.155 40.955 42.059 0.084 0.000 0.908 6140 L HN 0.523 nan 8.230 nan 0.000 0.437 6141 H N -1.696 117.390 119.070 0.027 0.000 2.545 6141 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 6141 H C 0.253 175.595 175.328 0.023 0.000 1.020 6141 H CA 0.521 56.582 56.048 0.022 0.000 1.243 6141 H CB -0.755 29.020 29.762 0.023 0.000 1.377 6141 H HN 0.216 nan 8.280 nan 0.000 0.581 6142 V N 4.139 123.831 119.914 -0.370 0.000 2.352 6142 V HA 0.033 4.153 4.120 -0.000 0.000 0.253 6142 V C 0.241 176.262 176.094 -0.121 0.000 1.083 6142 V CA -0.231 61.922 62.300 -0.246 0.000 0.993 6142 V CB 0.348 32.013 31.823 -0.263 0.000 1.111 6142 V HN 0.280 nan 8.190 nan 0.000 0.490 6143 K N 4.752 125.117 120.400 -0.059 0.000 2.206 6143 K HA 0.605 4.925 4.320 -0.000 0.000 0.268 6143 K C 0.415 176.984 176.600 -0.052 0.000 1.111 6143 K CA -0.013 56.245 56.287 -0.050 0.000 0.955 6143 K CB 1.458 33.949 32.500 -0.015 0.000 1.406 6143 K HN 0.753 nan 8.250 nan 0.000 0.427 6144 G N 0.935 109.689 108.800 -0.077 0.000 2.634 6144 G HA2 0.302 4.262 3.960 -0.000 0.000 0.309 6144 G HA3 0.302 4.262 3.960 -0.000 0.000 0.309 6144 G C -1.333 173.519 174.900 -0.081 0.000 1.299 6144 G CA -0.486 44.575 45.100 -0.066 0.000 0.798 6144 G HN 0.202 nan 8.290 nan 0.000 0.490 6145 T N 0.992 115.511 114.554 -0.059 0.000 2.823 6145 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 6145 T C 0.261 174.940 174.700 -0.035 0.000 0.998 6145 T CA -0.191 61.879 62.100 -0.050 0.000 0.994 6145 T CB 1.483 70.337 68.868 -0.023 0.000 0.960 6145 T HN 0.402 nan 8.240 nan 0.000 0.448 6146 I N 2.685 123.236 120.570 -0.032 0.000 2.517 6146 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 6146 I C 0.707 176.865 176.117 0.068 0.000 1.106 6146 I CA -0.169 61.141 61.300 0.016 0.000 1.402 6146 I CB 0.394 38.398 38.000 0.008 0.000 1.399 6146 I HN 0.633 nan 8.210 nan 0.000 0.535 6147 D N 7.288 127.753 120.400 0.107 0.000 2.662 6147 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 6147 D C -0.394 176.033 176.300 0.212 0.000 1.090 6147 D CA 0.799 54.875 54.000 0.126 0.000 1.118 6147 D CB -0.200 40.671 40.800 0.119 0.000 1.129 6147 D HN 0.375 nan 8.370 nan 0.000 0.472 6148 H N 1.699 120.789 119.070 0.033 0.000 3.129 6148 H HA 0.131 4.687 4.556 -0.000 0.000 0.342 6148 H C -2.281 173.038 175.328 -0.014 0.000 1.092 6148 H CA -1.127 54.927 56.048 0.010 0.000 1.310 6148 H CB 2.236 31.932 29.762 -0.111 0.000 1.932 6148 H HN 0.009 nan 8.280 nan 0.000 0.507 6149 P HA -0.140 nan 4.420 nan 0.000 0.216 6149 P C 1.215 178.509 177.300 -0.009 0.000 1.150 6149 P CA 0.993 64.002 63.100 -0.151 0.000 0.837 6149 P CB 0.743 32.320 31.700 -0.205 0.000 0.786 6150 V N 0.483 120.474 119.914 0.130 0.000 2.300 6150 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 6150 V C 2.857 179.036 176.094 0.141 0.000 1.034 6150 V CA 1.155 63.558 62.300 0.172 0.000 1.021 6150 V CB -1.331 30.616 31.823 0.207 0.000 0.662 6150 V HN -0.056 nan 8.190 nan 0.000 0.458 6151 L N 1.549 122.873 121.223 0.169 0.000 2.187 6151 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 6151 L C 2.577 179.527 176.870 0.133 0.000 1.100 6151 L CA 1.765 56.613 54.840 0.014 0.000 0.765 6151 L CB -0.910 41.003 42.059 -0.243 0.000 0.904 6151 L HN 0.565 nan 8.230 nan 0.000 0.437 6152 S N -0.600 115.171 115.700 0.119 0.000 2.481 6152 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 6152 S C 1.609 176.269 174.600 0.100 0.000 0.996 6152 S CA 0.476 58.736 58.200 0.099 0.000 0.942 6152 S CB -0.162 63.072 63.200 0.057 0.000 0.768 6152 S HN 0.456 nan 8.310 nan 0.000 0.520 6153 K N 0.727 121.177 120.400 0.084 0.000 2.387 6153 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 6153 K C -0.251 176.379 176.600 0.050 0.000 1.022 6153 K CA -0.129 56.192 56.287 0.057 0.000 1.128 6153 K CB 0.081 32.599 32.500 0.031 0.000 0.853 6153 K HN 0.387 nan 8.250 nan 0.000 0.523 6154 L N 2.323 123.590 121.223 0.074 0.000 2.375 6154 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 6154 L C 0.345 177.241 176.870 0.043 0.000 1.107 6154 L CA -0.849 53.974 54.840 -0.029 0.000 0.806 6154 L CB 0.563 42.496 42.059 -0.210 0.000 1.146 6154 L HN -0.003 nan 8.230 nan 0.000 0.447 6155 K N 2.440 122.807 120.400 -0.055 0.000 2.234 6155 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 6155 K C -1.276 175.274 176.600 -0.084 0.000 1.038 6155 K CA -0.172 56.128 56.287 0.021 0.000 0.888 6155 K CB 0.928 33.419 32.500 -0.015 0.000 1.091 6155 K HN 0.187 nan 8.250 nan 0.000 0.467 6156 F N 1.099 120.984 119.950 -0.108 0.000 2.377 6156 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 6156 F C 0.761 176.419 175.800 -0.238 0.000 1.094 6156 F CA -0.225 57.675 58.000 -0.168 0.000 1.093 6156 F CB 1.655 40.592 39.000 -0.104 0.000 1.214 6156 F HN 0.380 nan 8.300 nan 0.000 0.518 6157 T N 3.155 117.516 114.554 -0.323 0.000 2.770 6157 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 6157 T C -0.253 174.246 174.700 -0.335 0.000 0.988 6157 T CA -0.949 60.886 62.100 -0.442 0.000 0.957 6157 T CB 0.553 68.918 68.868 -0.839 0.000 0.930 6157 T HN 0.336 nan 8.240 nan 0.000 0.443 6158 K N 1.752 122.127 120.400 -0.041 0.000 2.326 6158 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 6158 K C 0.438 177.192 176.600 0.257 0.000 1.018 6158 K CA -0.263 56.093 56.287 0.116 0.000 0.962 6158 K CB 0.687 33.237 32.500 0.084 0.000 0.953 6158 K HN 0.429 nan 8.250 nan 0.000 0.475 6159 S N 1.569 117.480 115.700 0.352 0.000 2.204 6159 S HA 0.088 4.558 4.470 -0.000 0.000 0.178 6159 S C 0.616 175.368 174.600 0.254 0.000 1.493 6159 S CA -0.510 57.929 58.200 0.400 0.000 1.266 6159 S CB 0.037 63.549 63.200 0.521 0.000 1.232 6159 S HN 0.628 nan 8.310 nan 0.000 0.406 6160 S N 1.871 117.651 115.700 0.134 0.000 2.389 6160 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 6160 S C 2.236 176.788 174.600 -0.080 0.000 1.052 6160 S CA 1.705 59.928 58.200 0.039 0.000 1.053 6160 S CB -0.447 62.764 63.200 0.020 0.000 0.886 6160 S HN 0.872 nan 8.310 nan 0.000 0.456 6161 A N -0.066 122.616 122.820 -0.231 0.000 2.070 6161 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 6161 A C 1.390 178.501 177.584 -0.789 0.000 1.159 6161 A CA 1.107 52.814 52.037 -0.549 0.000 0.656 6161 A CB -0.583 17.960 19.000 -0.761 0.000 0.800 6161 A HN 0.682 nan 8.150 nan 0.000 0.453 6162 Y N -1.712 118.588 120.300 0.002 0.000 2.531 6162 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 6162 Y C 0.664 176.566 175.900 0.003 0.000 1.168 6162 Y CA -0.312 57.769 58.100 -0.031 0.000 1.226 6162 Y CB 0.287 38.706 38.460 -0.069 0.000 1.177 6162 Y HN 0.397 nan 8.280 nan 0.000 0.527 6163 D N 0.406 120.858 120.400 0.087 0.000 2.751 6163 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 6163 D C -0.509 175.889 176.300 0.165 0.000 1.149 6163 D CA 0.789 54.861 54.000 0.120 0.000 0.682 6163 D CB -0.641 40.231 40.800 0.121 0.000 1.068 6163 D HN 0.060 nan 8.370 nan 0.000 0.429 6164 M N 0.100 119.826 119.600 0.209 0.000 2.716 6164 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 6164 M C -0.076 176.410 176.300 0.310 0.000 1.223 6164 M CA -0.607 54.843 55.300 0.250 0.000 0.871 6164 M CB 1.987 34.753 32.600 0.277 0.000 1.739 6164 M HN 0.162 nan 8.290 nan 0.000 0.475 6165 E N 1.491 121.903 120.200 0.355 0.000 2.290 6165 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 6165 E C -1.978 174.997 176.600 0.624 0.000 0.889 6165 E CA -0.409 56.226 56.400 0.392 0.000 0.760 6165 E CB 2.069 31.876 29.700 0.179 0.000 1.206 6165 E HN 0.448 nan 8.360 nan 0.000 0.419 6166 F N 1.647 121.815 119.950 0.363 0.000 2.629 6166 F HA 0.960 5.487 4.527 -0.000 0.000 0.316 6166 F C -1.182 174.536 175.800 -0.137 0.000 1.081 6166 F CA -1.089 57.045 58.000 0.223 0.000 0.954 6166 F CB 1.305 40.371 39.000 0.110 0.000 1.337 6166 F HN 0.438 nan 8.300 nan 0.000 0.474 6167 A N 1.162 123.819 122.820 -0.273 0.000 2.594 6167 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 6167 A C -1.474 175.978 177.584 -0.220 0.000 1.071 6167 A CA -0.883 50.822 52.037 -0.553 0.000 0.685 6167 A CB 1.666 19.892 19.000 -1.289 0.000 1.285 6167 A HN 1.007 nan 8.150 nan 0.000 0.405 6168 Q N 1.082 120.780 119.800 -0.170 0.000 2.332 6168 Q HA 0.478 4.818 4.340 -0.000 0.000 0.263 6168 Q C -0.958 174.974 176.000 -0.114 0.000 0.979 6168 Q CA -0.147 55.603 55.803 -0.088 0.000 0.885 6168 Q CB 0.414 29.113 28.738 -0.065 0.000 1.218 6168 Q HN 0.674 nan 8.270 nan 0.000 0.405 6169 L N 6.346 127.523 121.223 -0.076 0.000 2.426 6169 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 6169 L C -1.951 174.879 176.870 -0.068 0.000 1.169 6169 L CA -1.920 52.873 54.840 -0.079 0.000 0.836 6169 L CB 0.578 42.608 42.059 -0.048 0.000 1.112 6169 L HN 0.623 nan 8.230 nan 0.000 0.465 6170 P HA -0.026 nan 4.420 nan 0.000 0.270 6170 P C 0.933 178.215 177.300 -0.030 0.000 1.223 6170 P CA -0.334 62.739 63.100 -0.046 0.000 0.785 6170 P CB 0.625 32.304 31.700 -0.036 0.000 0.923 6171 V N 1.471 121.372 119.914 -0.021 0.000 2.317 6171 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 6171 V C 2.042 178.131 176.094 -0.008 0.000 1.065 6171 V CA 2.626 64.918 62.300 -0.014 0.000 1.049 6171 V CB -1.539 30.278 31.823 -0.010 0.000 0.651 6171 V HN 0.691 nan 8.190 nan 0.000 0.450 6172 N N 0.313 119.012 118.700 -0.002 0.000 2.289 6172 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 6172 N C 1.517 177.031 175.510 0.007 0.000 1.016 6172 N CA 1.707 54.761 53.050 0.007 0.000 0.872 6172 N CB -0.546 37.952 38.487 0.019 0.000 0.973 6172 N HN 0.480 nan 8.380 nan 0.000 0.433 6173 M N -0.502 119.097 119.600 -0.002 0.000 2.541 6173 M HA 0.193 4.673 4.480 -0.000 0.000 0.252 6173 M C 1.518 177.814 176.300 -0.007 0.000 1.125 6173 M CA 0.284 55.584 55.300 -0.000 0.000 1.091 6173 M CB 0.142 32.732 32.600 -0.018 0.000 1.420 6173 M HN 0.109 nan 8.290 nan 0.000 0.486 6174 R N 0.245 120.737 120.500 -0.013 0.000 2.189 6174 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 6174 R C 2.383 178.676 176.300 -0.013 0.000 1.092 6174 R CA 1.551 57.643 56.100 -0.013 0.000 0.989 6174 R CB -0.497 29.793 30.300 -0.015 0.000 0.876 6174 R HN 0.431 nan 8.270 nan 0.000 0.457 6175 S N 2.101 117.793 115.700 -0.013 0.000 2.363 6175 S HA -0.209 4.261 4.470 -0.000 0.000 0.218 6175 S C 1.479 176.066 174.600 -0.023 0.000 1.035 6175 S CA 1.467 59.659 58.200 -0.014 0.000 1.043 6175 S CB -0.361 62.833 63.200 -0.011 0.000 0.986 6175 S HN 0.467 nan 8.310 nan 0.000 0.423 6176 E N 2.147 122.324 120.200 -0.038 0.000 2.370 6176 E HA 0.671 5.021 4.350 -0.000 0.000 0.194 6176 E C 0.256 176.785 176.600 -0.118 0.000 1.057 6176 E CA 0.068 56.427 56.400 -0.069 0.000 1.011 6176 E CB -0.334 29.318 29.700 -0.081 0.000 1.132 6176 E HN 0.652 nan 8.360 nan 0.000 0.450 6177 A N 0.700 123.477 122.820 -0.071 0.000 2.448 6177 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 6177 A C -0.297 177.265 177.584 -0.036 0.000 1.080 6177 A CA -0.427 51.571 52.037 -0.065 0.000 0.779 6177 A CB -0.050 18.952 19.000 0.003 0.000 1.026 6177 A HN 0.303 nan 8.150 nan 0.000 0.499 6178 F N 0.349 120.319 119.950 0.034 0.000 2.553 6178 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 6178 F C 1.404 177.221 175.800 0.029 0.000 1.142 6178 F CA 0.860 58.880 58.000 0.034 0.000 1.322 6178 F CB 0.632 39.663 39.000 0.052 0.000 1.126 6178 F HN 0.447 nan 8.300 nan 0.000 0.599 6179 T N 3.416 118.143 114.554 0.289 0.000 2.795 6179 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 6179 T C -1.193 173.585 174.700 0.130 0.000 0.980 6179 T CA -0.213 61.979 62.100 0.152 0.000 1.012 6179 T CB 0.351 69.279 68.868 0.100 0.000 0.936 6179 T HN 0.359 nan 8.240 nan 0.000 0.457 6180 Y N 2.071 122.368 120.300 -0.004 0.000 2.361 6180 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 6180 Y C 0.247 176.160 175.900 0.022 0.000 1.101 6180 Y CA -0.394 57.699 58.100 -0.012 0.000 1.137 6180 Y CB 1.644 40.038 38.460 -0.109 0.000 1.207 6180 Y HN 0.561 nan 8.280 nan 0.000 0.463 6181 T N 2.775 116.894 114.554 -0.724 0.000 2.881 6181 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 6181 T C 0.328 174.797 174.700 -0.384 0.000 1.000 6181 T CA -0.055 61.846 62.100 -0.332 0.000 0.978 6181 T CB 0.761 69.537 68.868 -0.153 0.000 0.997 6181 T HN 0.751 nan 8.240 nan 0.000 0.443 6182 S N 2.805 118.496 115.700 -0.015 0.000 2.528 6182 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 6182 S C 0.412 174.783 174.600 -0.382 0.000 0.985 6182 S CA -0.044 58.171 58.200 0.025 0.000 0.914 6182 S CB -0.133 63.157 63.200 0.149 0.000 0.776 6182 S HN 0.659 nan 8.310 nan 0.000 0.526 6183 E N 2.699 122.763 120.200 -0.226 0.000 2.052 6183 E HA 0.353 4.703 4.350 -0.000 0.000 0.283 6183 E C -0.870 175.656 176.600 -0.124 0.000 1.071 6183 E CA -0.185 56.089 56.400 -0.210 0.000 0.851 6183 E CB 0.321 29.980 29.700 -0.068 0.000 1.066 6183 E HN 0.741 nan 8.360 nan 0.000 0.396 6184 H N 1.754 120.840 119.070 0.027 0.000 2.750 6184 H HA 0.318 4.874 4.556 -0.000 0.000 0.261 6184 H C -2.745 172.675 175.328 0.153 0.000 1.387 6184 H CA -2.190 53.897 56.048 0.066 0.000 1.557 6184 H CB -0.199 29.438 29.762 -0.209 0.000 1.756 6184 H HN 0.267 nan 8.280 nan 0.000 0.580 6185 P HA 0.037 nan 4.420 nan 0.000 0.271 6185 P C -0.070 177.461 177.300 0.386 0.000 1.244 6185 P CA -0.301 62.963 63.100 0.273 0.000 0.793 6185 P CB 1.434 33.224 31.700 0.151 0.000 0.984 6186 E N -0.315 120.004 120.200 0.199 0.000 2.481 6186 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 6186 E C 0.750 177.405 176.600 0.092 0.000 0.992 6186 E CA 0.730 57.179 56.400 0.082 0.000 0.938 6186 E CB -0.040 29.601 29.700 -0.098 0.000 0.933 6186 E HN 0.763 nan 8.360 nan 0.000 0.453 6187 G N 1.543 110.346 108.800 0.005 0.000 2.356 6187 G HA2 0.101 4.061 3.960 -0.000 0.000 0.266 6187 G HA3 0.101 4.061 3.960 -0.000 0.000 0.266 6187 G C -1.741 172.925 174.900 -0.390 0.000 1.312 6187 G CA -1.075 43.905 45.100 -0.199 0.000 0.922 6187 G HN 0.292 nan 8.290 nan 0.000 0.480 6188 F N 0.843 120.801 119.950 0.012 0.000 2.444 6188 F HA 0.800 5.327 4.527 0.000 0.000 0.342 6188 F C 0.094 175.747 175.800 -0.244 0.000 1.121 6188 F CA -0.444 57.572 58.000 0.027 0.000 0.997 6188 F CB 1.620 40.630 39.000 0.018 0.000 1.130 6188 F HN 0.440 nan 8.300 nan 0.000 0.454 6189 Y N 1.238 121.699 120.300 0.269 0.000 2.772 6189 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 6189 Y C 0.015 176.024 175.900 0.182 0.000 1.169 6189 Y CA -1.028 57.178 58.100 0.177 0.000 1.198 6189 Y CB 1.505 40.042 38.460 0.128 0.000 1.402 6189 Y HN 0.542 nan 8.280 nan 0.000 0.577 6190 N N -0.369 118.504 118.700 0.288 0.000 2.396 6190 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 6190 N C -1.961 173.740 175.510 0.317 0.000 1.218 6190 N CA -0.661 52.551 53.050 0.269 0.000 0.812 6190 N CB 2.903 41.491 38.487 0.169 0.000 1.592 6190 N HN 0.798 nan 8.380 nan 0.000 0.480 6191 W N 0.540 121.862 121.300 0.037 0.000 3.018 6191 W HA 0.398 5.058 4.660 -0.000 0.000 0.382 6191 W C 0.870 177.379 176.519 -0.018 0.000 1.161 6191 W CA -0.553 56.793 57.345 0.002 0.000 1.144 6191 W CB -0.544 28.924 29.460 0.013 0.000 1.499 6191 W HN 0.710 nan 8.180 nan 0.000 0.596 6192 H N 0.038 118.846 119.070 -0.436 0.000 2.394 6192 H HA -0.195 4.361 4.556 0.000 0.000 0.297 6192 H C 1.009 175.811 175.328 -0.876 0.000 1.113 6192 H CA 2.589 58.200 56.048 -0.727 0.000 1.277 6192 H CB 0.064 29.267 29.762 -0.932 0.000 1.370 6192 H HN 0.305 nan 8.280 nan 0.000 0.506 6193 H N -0.678 117.759 119.070 -1.055 0.000 2.529 6193 H HA 0.282 4.838 4.556 -0.000 0.000 0.277 6193 H C 1.202 176.461 175.328 -0.114 0.000 1.004 6193 H CA 0.724 56.421 56.048 -0.586 0.000 1.167 6193 H CB 0.694 30.134 29.762 -0.537 0.000 1.445 6193 H HN 0.580 nan 8.280 nan 0.000 0.554 6194 G N -0.070 108.796 108.800 0.110 0.000 2.278 6194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 6194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 6194 G C -1.150 173.962 174.900 0.354 0.000 1.329 6194 G CA -0.502 44.730 45.100 0.220 0.000 1.017 6194 G HN 0.405 nan 8.290 nan 0.000 0.472 6195 A N -1.067 121.909 122.820 0.261 0.000 2.407 6195 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 6195 A C 0.126 177.906 177.584 0.327 0.000 1.082 6195 A CA 0.306 52.502 52.037 0.264 0.000 0.785 6195 A CB 0.778 19.873 19.000 0.158 0.000 1.020 6195 A HN 1.785 nan 8.150 nan 0.000 0.489 6196 V N 2.350 122.477 119.914 0.354 0.000 2.638 6196 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 6196 V C -0.116 176.235 176.094 0.428 0.000 1.052 6196 V CA -0.556 61.917 62.300 0.289 0.000 0.885 6196 V CB 1.564 33.463 31.823 0.126 0.000 0.999 6196 V HN 1.017 nan 8.190 nan 0.000 0.424 6197 Q N 2.657 122.658 119.800 0.334 0.000 2.256 6197 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 6197 Q C -1.989 174.106 176.000 0.158 0.000 0.936 6197 Q CA -0.662 55.227 55.803 0.142 0.000 0.903 6197 Q CB 1.782 30.577 28.738 0.095 0.000 1.263 6197 Q HN 0.732 nan 8.270 nan 0.000 0.440 6198 Y N 2.371 122.603 120.300 -0.112 0.000 2.338 6198 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 6198 Y C -1.311 174.420 175.900 -0.282 0.000 0.965 6198 Y CA -0.440 57.475 58.100 -0.309 0.000 1.208 6198 Y CB 1.543 39.730 38.460 -0.456 0.000 1.132 6198 Y HN 0.568 nan 8.280 nan 0.000 0.469 6199 S N 3.435 118.721 115.700 -0.690 0.000 2.537 6199 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 6199 S C 0.091 174.371 174.600 -0.534 0.000 1.142 6199 S CA -0.063 57.807 58.200 -0.551 0.000 0.870 6199 S CB 0.928 63.947 63.200 -0.302 0.000 1.112 6199 S HN 1.701 nan 8.310 nan 0.000 0.466 6200 G N 2.023 110.566 108.800 -0.429 0.000 2.341 6200 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 6200 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 6200 G C 1.403 176.091 174.900 -0.354 0.000 1.021 6200 G CA 1.037 45.951 45.100 -0.309 0.000 0.905 6200 G HN 2.324 nan 8.290 nan 0.000 0.508 6201 G N -1.687 106.773 108.800 -0.566 0.000 2.166 6201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 6201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 6201 G C 0.347 175.053 174.900 -0.323 0.000 0.986 6201 G CA 1.092 45.937 45.100 -0.425 0.000 0.683 6201 G HN 1.226 nan 8.290 nan 0.000 0.527 6202 R N -1.106 119.108 120.500 -0.477 0.000 2.686 6202 R HA 0.598 4.938 4.340 -0.000 0.000 0.283 6202 R C -1.184 175.018 176.300 -0.163 0.000 0.978 6202 R CA -0.894 55.082 56.100 -0.206 0.000 0.897 6202 R CB 1.246 31.470 30.300 -0.126 0.000 1.192 6202 R HN 0.045 nan 8.270 nan 0.000 0.457 6203 F N 1.507 121.515 119.950 0.098 0.000 2.391 6203 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 6203 F C 0.834 176.612 175.800 -0.037 0.000 1.122 6203 F CA -0.219 57.806 58.000 0.043 0.000 1.120 6203 F CB 1.729 40.668 39.000 -0.101 0.000 1.142 6203 F HN 0.421 nan 8.300 nan 0.000 0.483 6204 T N 2.749 117.395 114.554 0.153 0.000 2.908 6204 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 6204 T C -0.482 174.283 174.700 0.107 0.000 1.034 6204 T CA -0.764 61.392 62.100 0.095 0.000 1.010 6204 T CB 1.949 70.860 68.868 0.071 0.000 1.068 6204 T HN 0.535 nan 8.240 nan 0.000 0.481 6205 I N -1.917 118.714 120.570 0.102 0.000 3.145 6205 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 6205 I C -3.210 173.003 176.117 0.160 0.000 1.122 6205 I CA -3.552 57.834 61.300 0.144 0.000 0.987 6205 I CB 1.876 39.961 38.000 0.142 0.000 1.236 6205 I HN 0.323 nan 8.210 nan 0.000 0.453 6206 P HA 0.149 nan 4.420 nan 0.000 0.272 6206 P C -1.016 176.364 177.300 0.134 0.000 1.223 6206 P CA -0.344 62.838 63.100 0.136 0.000 0.784 6206 P CB 0.478 32.254 31.700 0.126 0.000 0.923 6207 R N 1.653 122.215 120.500 0.103 0.000 2.543 6207 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 6207 R C 0.887 177.230 176.300 0.073 0.000 1.074 6207 R CA 0.907 57.064 56.100 0.096 0.000 1.076 6207 R CB -0.569 29.776 30.300 0.075 0.000 0.993 6207 R HN 0.825 nan 8.270 nan 0.000 0.459 6208 G N 1.991 110.828 108.800 0.061 0.000 2.147 6208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 6208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 6208 G C 0.215 175.104 174.900 -0.018 0.000 1.005 6208 G CA 0.215 45.323 45.100 0.014 0.000 0.713 6208 G HN 0.478 nan 8.290 nan 0.000 0.515 6209 V N -0.564 119.356 119.914 0.010 0.000 3.013 6209 V HA 0.494 4.614 4.120 -0.000 0.000 0.238 6209 V C 1.821 177.830 176.094 -0.143 0.000 1.161 6209 V CA 1.486 63.775 62.300 -0.018 0.000 1.170 6209 V CB 0.464 32.373 31.823 0.144 0.000 0.917 6209 V HN 0.825 nan 8.190 nan 0.000 0.478 6210 G N -0.880 107.892 108.800 -0.047 0.000 2.389 6210 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 6210 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 6210 G C -0.237 174.010 174.900 -1.089 0.000 1.133 6210 G CA 0.315 45.215 45.100 -0.332 0.000 0.891 6210 G HN 0.586 nan 8.290 nan 0.000 0.485 6211 G N -0.079 107.894 108.800 -1.378 0.000 2.510 6211 G HA2 0.451 4.411 3.960 -0.000 0.000 0.277 6211 G HA3 0.451 4.411 3.960 -0.000 0.000 0.277 6211 G C -0.549 173.901 174.900 -0.749 0.000 1.223 6211 G CA -0.883 43.374 45.100 -1.405 0.000 0.887 6211 G HN 0.745 nan 8.290 nan 0.000 0.485 6212 R N 0.209 120.523 120.500 -0.311 0.000 2.494 6212 R HA 0.374 4.714 4.340 -0.000 0.000 0.291 6212 R C 1.284 177.602 176.300 0.030 0.000 0.953 6212 R CA 2.067 58.158 56.100 -0.015 0.000 1.098 6212 R CB -0.236 30.068 30.300 0.007 0.000 0.911 6212 R HN 2.123 nan 8.270 nan 0.000 0.407 6213 G N 3.408 112.291 108.800 0.139 0.000 2.234 6213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 6213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 6213 G C 0.389 175.463 174.900 0.290 0.000 0.997 6213 G CA 0.235 45.416 45.100 0.136 0.000 0.623 6213 G HN 0.707 nan 8.290 nan 0.000 0.514 6214 D N 1.325 121.933 120.400 0.347 0.000 2.355 6214 D HA 0.351 4.991 4.640 -0.000 0.000 0.218 6214 D C 1.798 178.467 176.300 0.615 0.000 1.004 6214 D CA 1.118 55.409 54.000 0.484 0.000 0.880 6214 D CB -0.124 40.980 40.800 0.507 0.000 0.911 6214 D HN 0.828 nan 8.370 nan 0.000 0.528 6215 S N -0.417 115.613 115.700 0.550 0.000 2.510 6215 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 6215 S C 1.414 176.211 174.600 0.329 0.000 1.284 6215 S CA 0.398 58.849 58.200 0.418 0.000 1.059 6215 S CB 0.454 63.853 63.200 0.333 0.000 0.901 6215 S HN 0.219 nan 8.310 nan 0.000 0.491 6216 G N 2.315 111.284 108.800 0.281 0.000 2.253 6216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 6216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 6216 G C 0.277 175.314 174.900 0.228 0.000 0.997 6216 G CA -0.303 44.948 45.100 0.252 0.000 0.640 6216 G HN 0.787 nan 8.290 nan 0.000 0.496 6217 R N 1.905 122.537 120.500 0.220 0.000 2.543 6217 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 6217 R C -2.305 174.086 176.300 0.152 0.000 1.074 6217 R CA -0.885 55.286 56.100 0.118 0.000 1.076 6217 R CB 0.786 31.177 30.300 0.153 0.000 0.993 6217 R HN 0.260 nan 8.270 nan 0.000 0.459 6218 P HA 0.277 nan 4.420 nan 0.000 0.282 6218 P C -0.482 176.810 177.300 -0.014 0.000 1.259 6218 P CA -0.381 62.702 63.100 -0.029 0.000 0.826 6218 P CB 1.050 32.623 31.700 -0.211 0.000 1.064 6219 I N 2.358 122.841 120.570 -0.145 0.000 2.354 6219 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 6219 I C 0.585 176.612 176.117 -0.149 0.000 0.989 6219 I CA -0.640 60.549 61.300 -0.185 0.000 1.188 6219 I CB 1.075 38.729 38.000 -0.577 0.000 1.342 6219 I HN 0.087 nan 8.210 nan 0.000 0.457 6220 M N 4.799 124.389 119.600 -0.016 0.000 2.537 6220 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 6220 M C -0.568 175.831 176.300 0.165 0.000 1.187 6220 M CA -0.807 54.496 55.300 0.004 0.000 0.993 6220 M CB 1.535 34.130 32.600 -0.010 0.000 1.666 6220 M HN 0.475 nan 8.290 nan 0.000 0.461 6221 D N 0.412 120.900 120.400 0.146 0.000 2.487 6221 D HA 0.243 4.883 4.640 -0.000 0.000 0.262 6221 D C 0.196 176.518 176.300 0.037 0.000 1.130 6221 D CA -0.496 53.599 54.000 0.159 0.000 1.038 6221 D CB 0.300 41.237 40.800 0.229 0.000 1.142 6221 D HN 0.356 nan 8.370 nan 0.000 0.575 6222 N N -1.145 117.542 118.700 -0.021 0.000 2.609 6222 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 6222 N C 0.743 176.261 175.510 0.013 0.000 1.157 6222 N CA 0.761 53.804 53.050 -0.011 0.000 0.918 6222 N CB -0.179 38.288 38.487 -0.034 0.000 0.978 6222 N HN 0.508 nan 8.380 nan 0.000 0.448 6223 S N -2.118 113.597 115.700 0.026 0.000 2.650 6223 S HA 0.369 4.839 4.470 -0.000 0.000 0.240 6223 S C 1.173 175.803 174.600 0.050 0.000 1.007 6223 S CA 0.129 58.349 58.200 0.033 0.000 0.984 6223 S CB 0.326 63.544 63.200 0.030 0.000 0.910 6223 S HN 0.265 nan 8.310 nan 0.000 0.509 6224 G N 1.520 110.354 108.800 0.058 0.000 2.143 6224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 6224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 6224 G C 0.014 174.975 174.900 0.101 0.000 0.981 6224 G CA -0.055 45.102 45.100 0.095 0.000 0.665 6224 G HN 0.618 nan 8.290 nan 0.000 0.528 6225 R N -0.747 119.776 120.500 0.038 0.000 2.536 6225 R HA 0.597 4.937 4.340 -0.000 0.000 0.279 6225 R C 0.108 176.340 176.300 -0.112 0.000 1.001 6225 R CA -0.788 55.309 56.100 -0.004 0.000 1.027 6225 R CB 1.820 32.109 30.300 -0.019 0.000 1.096 6225 R HN 0.056 nan 8.270 nan 0.000 0.502 6226 V N 2.619 122.426 119.914 -0.178 0.000 2.461 6226 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 6226 V C 0.767 176.653 176.094 -0.348 0.000 1.047 6226 V CA 0.004 62.167 62.300 -0.227 0.000 0.955 6226 V CB 1.599 33.336 31.823 -0.143 0.000 0.988 6226 V HN 0.651 nan 8.190 nan 0.000 0.471 6227 V N 3.796 123.538 119.914 -0.287 0.000 3.621 6227 V HA 0.583 4.703 4.120 -0.000 0.000 0.263 6227 V C 0.594 176.551 176.094 -0.228 0.000 1.272 6227 V CA 1.164 63.238 62.300 -0.375 0.000 1.080 6227 V CB 0.547 32.127 31.823 -0.404 0.000 0.816 6227 V HN 0.999 nan 8.190 nan 0.000 0.451 6228 A N -0.479 122.260 122.820 -0.135 0.000 2.549 6228 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 6228 A C -1.686 175.840 177.584 -0.096 0.000 1.034 6228 A CA -0.451 51.506 52.037 -0.134 0.000 0.655 6228 A CB 0.933 19.530 19.000 -0.672 0.000 1.299 6228 A HN 0.044 nan 8.150 nan 0.000 0.427 6229 I N 1.285 121.821 120.570 -0.057 0.000 2.436 6229 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 6229 I C -0.477 175.610 176.117 -0.051 0.000 1.010 6229 I CA -1.071 60.230 61.300 0.001 0.000 1.098 6229 I CB 1.926 39.988 38.000 0.102 0.000 1.266 6229 I HN 0.395 nan 8.210 nan 0.000 0.434 6230 V N 7.218 127.126 119.914 -0.011 0.000 2.508 6230 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 6230 V C 0.954 177.091 176.094 0.072 0.000 1.041 6230 V CA 0.155 62.452 62.300 -0.006 0.000 1.016 6230 V CB 1.132 33.031 31.823 0.128 0.000 0.984 6230 V HN 0.679 nan 8.190 nan 0.000 0.478 6231 L N 3.636 124.848 121.223 -0.017 0.000 2.537 6231 L HA 0.554 4.894 4.340 -0.000 0.000 0.224 6231 L C 1.117 177.962 176.870 -0.041 0.000 1.065 6231 L CA 0.873 55.751 54.840 0.063 0.000 0.860 6231 L CB 0.335 42.404 42.059 0.018 0.000 1.086 6231 L HN 0.873 nan 8.230 nan 0.000 0.482 6232 G N -1.068 107.478 108.800 -0.424 0.000 2.356 6232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 6232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 6232 G C -1.559 172.475 174.900 -1.442 0.000 1.246 6232 G CA 0.006 44.419 45.100 -1.145 0.000 0.889 6232 G HN 0.126 nan 8.290 nan 0.000 0.486 6233 G N -1.746 106.207 108.800 -1.411 0.000 2.660 6233 G HA2 0.792 4.752 3.960 -0.000 0.000 0.290 6233 G HA3 0.792 4.752 3.960 -0.000 0.000 0.290 6233 G C -1.242 173.527 174.900 -0.219 0.000 1.432 6233 G CA 0.462 45.174 45.100 -0.645 0.000 0.807 6233 G HN 1.881 nan 8.290 nan 0.000 0.485 6234 A N 0.668 123.448 122.820 -0.068 0.000 2.323 6234 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 6234 A C -0.574 177.046 177.584 0.060 0.000 1.275 6234 A CA -0.507 51.528 52.037 -0.003 0.000 0.804 6234 A CB 1.060 20.041 19.000 -0.032 0.000 1.152 6234 A HN 0.672 nan 8.150 nan 0.000 0.487 6235 D N 2.420 122.881 120.400 0.102 0.000 2.389 6235 D HA 0.044 4.684 4.640 -0.000 0.000 0.263 6235 D C 0.242 176.580 176.300 0.063 0.000 1.255 6235 D CA 0.685 54.748 54.000 0.105 0.000 0.914 6235 D CB 0.452 41.323 40.800 0.118 0.000 1.116 6235 D HN 0.560 nan 8.370 nan 0.000 0.502 6236 E N 2.760 122.994 120.200 0.055 0.000 2.542 6236 E HA 0.302 4.652 4.350 -0.000 0.000 0.224 6236 E C 1.364 177.986 176.600 0.037 0.000 1.110 6236 E CA -0.113 56.309 56.400 0.036 0.000 1.350 6236 E CB 0.236 29.953 29.700 0.027 0.000 1.302 6236 E HN 0.799 nan 8.360 nan 0.000 0.435 6237 G N 1.465 110.290 108.800 0.042 0.000 4.825 6237 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.224 6237 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.224 6237 G C 1.507 176.432 174.900 0.041 0.000 1.356 6237 G CA 1.390 46.513 45.100 0.038 0.000 0.966 6237 G HN 0.479 nan 8.290 nan 0.000 0.690 6238 T N -1.414 113.163 114.554 0.039 0.000 2.894 6238 T HA 0.425 4.775 4.350 -0.000 0.000 0.258 6238 T C 1.313 176.046 174.700 0.055 0.000 1.043 6238 T CA 1.430 63.556 62.100 0.042 0.000 1.141 6238 T CB 0.217 69.106 68.868 0.035 0.000 0.873 6238 T HN 0.689 nan 8.240 nan 0.000 0.449 6239 R N 0.114 120.650 120.500 0.059 0.000 2.888 6239 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 6239 R C -1.254 175.096 176.300 0.083 0.000 1.045 6239 R CA -0.665 55.480 56.100 0.075 0.000 0.962 6239 R CB 1.895 32.237 30.300 0.069 0.000 1.210 6239 R HN 0.052 nan 8.270 nan 0.000 0.479 6240 T N 1.173 115.791 114.554 0.107 0.000 2.772 6240 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 6240 T C -0.475 174.279 174.700 0.090 0.000 0.994 6240 T CA -0.467 61.709 62.100 0.127 0.000 0.951 6240 T CB 1.364 70.362 68.868 0.218 0.000 0.933 6240 T HN 0.617 nan 8.240 nan 0.000 0.447 6241 A N 4.511 127.360 122.820 0.048 0.000 2.328 6241 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 6241 A C -0.038 177.524 177.584 -0.036 0.000 1.160 6241 A CA -0.576 51.469 52.037 0.012 0.000 0.818 6241 A CB 0.142 19.140 19.000 -0.004 0.000 1.087 6241 A HN 0.858 nan 8.150 nan 0.000 0.504 6242 L N 1.798 122.994 121.223 -0.044 0.000 2.357 6242 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 6242 L C 0.821 177.614 176.870 -0.128 0.000 1.080 6242 L CA -0.438 54.315 54.840 -0.145 0.000 0.803 6242 L CB 1.699 43.652 42.059 -0.177 0.000 1.174 6242 L HN 0.676 nan 8.230 nan 0.000 0.443 6243 S N 2.387 117.956 115.700 -0.218 0.000 2.438 6243 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 6243 S C -0.529 173.986 174.600 -0.141 0.000 1.141 6243 S CA -0.658 57.445 58.200 -0.162 0.000 1.080 6243 S CB 0.566 63.642 63.200 -0.207 0.000 0.978 6243 S HN 0.428 nan 8.310 nan 0.000 0.479 6244 V N 2.690 122.553 119.914 -0.085 0.000 3.078 6244 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 6244 V C -0.764 175.266 176.094 -0.107 0.000 1.138 6244 V CA -0.881 61.359 62.300 -0.100 0.000 1.007 6244 V CB 1.673 33.433 31.823 -0.106 0.000 1.045 6244 V HN 0.506 nan 8.190 nan 0.000 0.432 6245 V N 2.849 122.668 119.914 -0.158 0.000 2.435 6245 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 6245 V C 0.514 176.346 176.094 -0.436 0.000 1.030 6245 V CA 0.623 62.733 62.300 -0.316 0.000 0.881 6245 V CB 1.543 33.167 31.823 -0.332 0.000 0.983 6245 V HN 1.352 nan 8.190 nan 0.000 0.445 6246 T N 0.682 114.884 114.554 -0.587 0.000 2.804 6246 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 6246 T C -1.352 172.836 174.700 -0.852 0.000 1.099 6246 T CA -0.749 61.128 62.100 -0.373 0.000 1.011 6246 T CB 2.152 71.052 68.868 0.054 0.000 1.291 6246 T HN 0.496 nan 8.240 nan 0.000 0.523 6247 W N 1.535 122.789 121.300 -0.077 0.000 3.022 6247 W HA 0.394 5.054 4.660 -0.000 0.000 0.335 6247 W C -0.007 176.549 176.519 0.063 0.000 1.133 6247 W CA -0.834 56.425 57.345 -0.143 0.000 1.219 6247 W CB 2.116 31.336 29.460 -0.399 0.000 1.409 6247 W HN 1.053 nan 8.180 nan 0.000 0.507 6248 N N -0.446 118.361 118.700 0.178 0.000 2.431 6248 N HA 0.203 4.943 4.740 -0.000 0.000 0.289 6248 N C 0.678 176.269 175.510 0.136 0.000 1.277 6248 N CA -0.552 52.577 53.050 0.132 0.000 0.972 6248 N CB 0.780 39.303 38.487 0.060 0.000 1.143 6248 N HN 0.091 nan 8.380 nan 0.000 0.578 6249 S N -0.183 115.562 115.700 0.076 0.000 2.383 6249 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 6249 S C 1.321 175.955 174.600 0.057 0.000 1.030 6249 S CA 1.062 59.298 58.200 0.059 0.000 1.002 6249 S CB -0.187 63.029 63.200 0.028 0.000 0.829 6249 S HN 0.474 nan 8.310 nan 0.000 0.467 6250 K N 0.424 120.855 120.400 0.051 0.000 2.487 6250 K HA 0.181 4.501 4.320 -0.000 0.000 0.192 6250 K C 1.331 177.958 176.600 0.044 0.000 1.027 6250 K CA 0.674 56.984 56.287 0.038 0.000 1.054 6250 K CB -0.412 32.105 32.500 0.028 0.000 0.824 6250 K HN 0.474 nan 8.250 nan 0.000 0.510 6251 G N 2.102 110.951 108.800 0.081 0.000 2.132 6251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 6251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 6251 G C -0.025 174.979 174.900 0.172 0.000 0.989 6251 G CA 0.351 45.504 45.100 0.089 0.000 0.676 6251 G HN 0.307 nan 8.290 nan 0.000 0.522 6252 K N 1.733 122.209 120.400 0.126 0.000 2.276 6252 K HA 0.572 4.892 4.320 -0.000 0.000 0.283 6252 K C 0.837 177.390 176.600 -0.078 0.000 1.044 6252 K CA 0.100 56.413 56.287 0.044 0.000 0.944 6252 K CB 0.370 32.870 32.500 0.000 0.000 1.012 6252 K HN 0.107 nan 8.250 nan 0.000 0.472 6253 T N 4.772 119.134 114.554 -0.320 0.000 2.930 6253 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 6253 T C 0.295 174.546 174.700 -0.748 0.000 1.045 6253 T CA -0.107 61.434 62.100 -0.931 0.000 1.134 6253 T CB 0.039 68.126 68.868 -1.302 0.000 0.961 6253 T HN 0.460 nan 8.240 nan 0.000 0.545 6254 I N 1.870 122.035 120.570 -0.675 0.000 2.686 6254 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 6254 I C -0.272 175.743 176.117 -0.170 0.000 1.114 6254 I CA -0.987 60.166 61.300 -0.245 0.000 1.038 6254 I CB 2.538 40.438 38.000 -0.166 0.000 1.238 6254 I HN 0.462 nan 8.210 nan 0.000 0.420 6255 K N 3.895 124.319 120.400 0.041 0.000 2.502 6255 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 6255 K C -1.385 175.209 176.600 -0.009 0.000 0.947 6255 K CA -0.272 56.027 56.287 0.021 0.000 0.834 6255 K CB 1.711 34.267 32.500 0.094 0.000 1.112 6255 K HN 0.624 nan 8.250 nan 0.000 0.427 6256 T N 2.837 117.375 114.554 -0.026 0.000 2.771 6256 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 6256 T C -0.898 173.780 174.700 -0.037 0.000 0.982 6256 T CA -0.404 61.685 62.100 -0.019 0.000 0.978 6256 T CB 1.474 70.346 68.868 0.007 0.000 0.930 6256 T HN 0.497 nan 8.240 nan 0.000 0.447 6257 T N 5.290 119.817 114.554 -0.046 0.000 2.890 6257 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 6257 T C -2.471 172.193 174.700 -0.060 0.000 0.993 6257 T CA -1.144 60.916 62.100 -0.066 0.000 0.979 6257 T CB 1.387 70.209 68.868 -0.077 0.000 0.967 6257 T HN 0.276 nan 8.240 nan 0.000 0.441 6258 P HA 0.246 nan 4.420 nan 0.000 0.274 6258 P C -0.013 177.255 177.300 -0.053 0.000 1.231 6258 P CA -0.680 62.389 63.100 -0.052 0.000 0.790 6258 P CB 0.653 32.323 31.700 -0.050 0.000 0.951 6259 E N 0.827 121.003 120.200 -0.040 0.000 2.392 6259 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 6259 E C 0.790 177.370 176.600 -0.032 0.000 1.024 6259 E CA 0.674 57.053 56.400 -0.036 0.000 0.903 6259 E CB -0.175 29.509 29.700 -0.027 0.000 0.963 6259 E HN 0.750 nan 8.360 nan 0.000 0.432 6260 G N 3.198 111.978 108.800 -0.032 0.000 2.157 6260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 6260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 6260 G C 0.318 175.197 174.900 -0.035 0.000 0.982 6260 G CA 0.254 45.341 45.100 -0.022 0.000 0.650 6260 G HN 0.595 nan 8.290 nan 0.000 0.527 6261 T N 0.897 115.410 114.554 -0.068 0.000 2.888 6261 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 6261 T C 0.109 174.736 174.700 -0.121 0.000 1.001 6261 T CA 0.625 62.654 62.100 -0.120 0.000 1.147 6261 T CB 1.442 70.216 68.868 -0.155 0.000 0.931 6261 T HN 0.394 nan 8.240 nan 0.000 0.541 6262 E N 2.609 122.720 120.200 -0.148 0.000 2.165 6262 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 6262 E C -0.648 175.809 176.600 -0.238 0.000 0.889 6262 E CA -0.545 55.796 56.400 -0.098 0.000 0.756 6262 E CB 0.852 30.589 29.700 0.062 0.000 1.131 6262 E HN 0.561 nan 8.360 nan 0.000 0.411 6263 E N 4.550 124.607 120.200 -0.239 0.000 2.081 6263 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 6263 E C -0.203 176.393 176.600 -0.007 0.000 1.180 6263 E CA -0.296 55.880 56.400 -0.373 0.000 0.926 6263 E CB 0.365 29.560 29.700 -0.841 0.000 1.035 6263 E HN 0.359 nan 8.360 nan 0.000 0.418 6264 W N 0.000 121.374 121.300 0.124 0.000 2.388 6264 W HA 0.000 4.660 4.660 0.000 0.000 0.303 6264 W CA 0.000 57.456 57.345 0.185 0.000 1.226 6264 W CB 0.000 29.579 29.460 0.199 0.000 1.126 6264 W HN 0.000 nan 8.180 nan 0.000 0.535