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 1ass_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIVIDKEK VHSKMPDVVK NAKIALIDSA LEIKKTEIEA KVQISDPSKI DATA SEQUENCE QDFLNQETNT FKQMVEKIKK SGANVVLCQK GIDDVAQHYL AKEGIYAVRR DATA SEQUENCE VKKSDMEKLA KATGAKIVTD LDDLTPSVLG EAETVEERKI GDDRMTFVMG DATA SEQUENCE CK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 S N 1.996 117.675 115.700 -0.033 0.000 3.009 2 S HA 0.485 4.955 4.470 -0.000 0.000 0.243 2 S C 0.317 174.884 174.600 -0.056 0.000 1.012 2 S CA 0.689 58.869 58.200 -0.033 0.000 1.113 2 S CB -0.518 62.666 63.200 -0.026 0.000 0.827 2 S HN 0.878 nan 8.310 nan 0.000 0.495 3 G N 0.959 109.717 108.800 -0.071 0.000 2.158 3 G HA2 0.264 4.224 3.960 -0.000 0.000 0.238 3 G HA3 0.264 4.224 3.960 -0.000 0.000 0.238 3 G C -1.394 173.431 174.900 -0.124 0.000 1.723 3 G CA -0.902 44.125 45.100 -0.123 0.000 0.911 3 G HN 0.257 nan 8.290 nan 0.000 0.741 4 I N 2.149 122.640 120.570 -0.131 0.000 2.512 4 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 4 I C -0.145 175.899 176.117 -0.122 0.000 1.069 4 I CA -1.141 60.099 61.300 -0.100 0.000 1.056 4 I CB 2.299 40.272 38.000 -0.044 0.000 1.229 4 I HN 0.290 nan 8.210 nan 0.000 0.429 5 V N 6.605 126.435 119.914 -0.140 0.000 2.439 5 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 5 V C 0.036 176.150 176.094 0.033 0.000 1.039 5 V CA -0.501 61.747 62.300 -0.086 0.000 0.913 5 V CB 1.869 33.607 31.823 -0.141 0.000 0.983 5 V HN 0.372 nan 8.190 nan 0.000 0.460 6 I N 3.324 123.963 120.570 0.115 0.000 2.389 6 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 6 I C 0.119 176.308 176.117 0.120 0.000 0.999 6 I CA -0.471 60.889 61.300 0.101 0.000 1.129 6 I CB 1.509 39.576 38.000 0.113 0.000 1.288 6 I HN 0.576 nan 8.210 nan 0.000 0.444 7 D N 6.777 127.229 120.400 0.087 0.000 2.934 7 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 7 D C -0.391 175.951 176.300 0.070 0.000 1.158 7 D CA 0.375 54.424 54.000 0.082 0.000 0.971 7 D CB 0.111 40.948 40.800 0.061 0.000 1.123 7 D HN 0.202 nan 8.370 nan 0.000 0.467 8 K N 0.978 121.428 120.400 0.083 0.000 2.542 8 K HA 0.193 4.513 4.320 -0.000 0.000 0.259 8 K C -0.263 176.383 176.600 0.077 0.000 0.932 8 K CA -0.644 55.683 56.287 0.066 0.000 0.820 8 K CB 1.999 34.537 32.500 0.063 0.000 1.345 8 K HN 0.321 nan 8.250 nan 0.000 0.432 9 E N 1.284 121.510 120.200 0.043 0.000 2.250 9 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 9 E C -0.473 176.094 176.600 -0.055 0.000 1.033 9 E CA -0.957 55.457 56.400 0.023 0.000 0.888 9 E CB 1.073 30.772 29.700 -0.003 0.000 1.151 9 E HN 0.389 nan 8.360 nan 0.000 0.412 10 K N 0.328 120.612 120.400 -0.194 0.000 2.414 10 K HA 0.020 4.340 4.320 -0.000 0.000 0.272 10 K C 1.041 177.511 176.600 -0.217 0.000 0.993 10 K CA 0.000 55.986 56.287 -0.502 0.000 0.964 10 K CB 0.840 32.787 32.500 -0.922 0.000 0.925 10 K HN 0.493 nan 8.250 nan 0.000 0.487 11 V N -1.343 118.478 119.914 -0.154 0.000 2.667 11 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 11 V C 0.796 176.961 176.094 0.118 0.000 1.065 11 V CA 0.808 63.103 62.300 -0.007 0.000 1.083 11 V CB -1.072 30.767 31.823 0.026 0.000 0.692 11 V HN 0.765 nan 8.190 nan 0.000 0.468 12 H N -1.080 117.918 119.070 -0.120 0.000 2.690 12 H HA 0.421 4.977 4.556 0.000 0.000 0.368 12 H C 0.684 175.964 175.328 -0.080 0.000 1.150 12 H CA -0.125 55.876 56.048 -0.078 0.000 1.174 12 H CB 2.513 32.237 29.762 -0.062 0.000 1.684 12 H HN 0.072 nan 8.280 nan 0.000 0.538 13 S N 1.363 117.036 115.700 -0.045 0.000 2.368 13 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 13 S C 1.378 175.982 174.600 0.007 0.000 1.030 13 S CA 1.115 59.295 58.200 -0.034 0.000 0.999 13 S CB -0.001 63.163 63.200 -0.059 0.000 0.844 13 S HN 0.520 nan 8.310 nan 0.000 0.459 14 K N 0.491 120.916 120.400 0.042 0.000 2.632 14 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 14 K C 0.054 176.676 176.600 0.037 0.000 1.023 14 K CA 0.238 56.552 56.287 0.046 0.000 1.098 14 K CB -0.221 32.318 32.500 0.065 0.000 0.862 14 K HN 0.392 nan 8.250 nan 0.000 0.504 15 M N 1.305 120.922 119.600 0.028 0.000 2.444 15 M HA 0.223 4.703 4.480 -0.000 0.000 0.319 15 M C -2.197 174.128 176.300 0.042 0.000 1.183 15 M CA -2.381 52.923 55.300 0.006 0.000 1.032 15 M CB 0.923 33.482 32.600 -0.069 0.000 1.569 15 M HN -0.211 nan 8.290 nan 0.000 0.468 16 P HA -0.038 nan 4.420 nan 0.000 0.266 16 P C -0.551 176.871 177.300 0.203 0.000 1.195 16 P CA 0.212 63.391 63.100 0.131 0.000 0.768 16 P CB 0.570 32.353 31.700 0.138 0.000 0.838 17 D N 0.848 121.323 120.400 0.125 0.000 2.137 17 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 17 D C 0.377 176.734 176.300 0.094 0.000 0.970 17 D CA 1.373 55.445 54.000 0.120 0.000 0.837 17 D CB 0.362 41.194 40.800 0.053 0.000 0.981 17 D HN 0.115 nan 8.370 nan 0.000 0.475 18 V N 0.628 120.567 119.914 0.042 0.000 2.789 18 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 18 V C -0.294 175.782 176.094 -0.029 0.000 1.073 18 V CA -0.869 61.417 62.300 -0.023 0.000 0.921 18 V CB 2.855 34.664 31.823 -0.023 0.000 1.009 18 V HN -0.310 nan 8.190 nan 0.000 0.426 19 V N 4.188 124.049 119.914 -0.088 0.000 2.376 19 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 19 V C -0.086 175.973 176.094 -0.057 0.000 1.015 19 V CA -0.897 61.364 62.300 -0.064 0.000 0.834 19 V CB 1.690 33.452 31.823 -0.100 0.000 1.001 19 V HN 0.737 nan 8.190 nan 0.000 0.428 20 K N 3.181 123.563 120.400 -0.030 0.000 2.218 20 K HA 0.329 4.649 4.320 -0.000 0.000 0.276 20 K C 0.415 177.003 176.600 -0.021 0.000 1.022 20 K CA -0.229 56.044 56.287 -0.024 0.000 0.946 20 K CB 0.425 32.917 32.500 -0.014 0.000 1.000 20 K HN 0.834 nan 8.250 nan 0.000 0.468 21 N N -0.004 118.684 118.700 -0.020 0.000 2.607 21 N HA -0.234 4.506 4.740 -0.000 0.000 0.285 21 N C -0.991 174.509 175.510 -0.017 0.000 1.151 21 N CA 0.487 53.527 53.050 -0.016 0.000 0.749 21 N CB -0.760 37.721 38.487 -0.011 0.000 0.923 21 N HN 0.638 nan 8.380 nan 0.000 0.552 22 A N 1.174 123.980 122.820 -0.024 0.000 2.290 22 A HA 0.546 4.866 4.320 -0.000 0.000 0.310 22 A C 0.202 177.778 177.584 -0.013 0.000 1.202 22 A CA -0.486 51.537 52.037 -0.023 0.000 0.837 22 A CB 0.769 19.742 19.000 -0.044 0.000 1.139 22 A HN 0.330 nan 8.150 nan 0.000 0.509 23 K N 2.009 122.406 120.400 -0.006 0.000 2.240 23 K HA 0.578 4.898 4.320 -0.000 0.000 0.271 23 K C -0.972 175.630 176.600 0.004 0.000 1.018 23 K CA 0.297 56.583 56.287 -0.002 0.000 0.874 23 K CB 1.332 33.831 32.500 -0.001 0.000 1.098 23 K HN 0.619 nan 8.250 nan 0.000 0.458 24 I N 2.477 123.050 120.570 0.006 0.000 2.354 24 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 24 I C -0.212 175.915 176.117 0.017 0.000 0.989 24 I CA -0.957 60.351 61.300 0.015 0.000 1.188 24 I CB 1.883 39.890 38.000 0.012 0.000 1.342 24 I HN 0.587 nan 8.210 nan 0.000 0.457 25 A N 7.331 130.165 122.820 0.024 0.000 2.290 25 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 25 A C -0.902 176.698 177.584 0.026 0.000 1.202 25 A CA -0.401 51.648 52.037 0.021 0.000 0.837 25 A CB 0.577 19.588 19.000 0.018 0.000 1.139 25 A HN 0.512 nan 8.150 nan 0.000 0.509 26 L N 3.636 124.873 121.223 0.023 0.000 2.294 26 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 26 L C -0.429 176.455 176.870 0.024 0.000 1.015 26 L CA -0.006 54.849 54.840 0.025 0.000 0.831 26 L CB 0.703 42.775 42.059 0.022 0.000 1.217 26 L HN 0.581 nan 8.230 nan 0.000 0.420 27 I N 2.467 123.053 120.570 0.027 0.000 2.406 27 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 27 I C 0.810 176.944 176.117 0.029 0.000 0.999 27 I CA -0.490 60.826 61.300 0.027 0.000 1.124 27 I CB 1.944 39.962 38.000 0.029 0.000 1.289 27 I HN 0.422 nan 8.210 nan 0.000 0.441 28 D N 2.750 123.166 120.400 0.027 0.000 2.123 28 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 28 D C 1.013 177.330 176.300 0.029 0.000 0.976 28 D CA 1.063 55.079 54.000 0.026 0.000 0.831 28 D CB 0.349 41.163 40.800 0.023 0.000 0.974 28 D HN 0.606 nan 8.370 nan 0.000 0.469 29 S N -0.345 115.375 115.700 0.033 0.000 2.617 29 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 29 S C 0.132 174.761 174.600 0.048 0.000 1.292 29 S CA -0.799 57.425 58.200 0.039 0.000 1.010 29 S CB 1.906 65.132 63.200 0.042 0.000 0.944 29 S HN 0.202 nan 8.310 nan 0.000 0.536 30 A N 2.136 124.988 122.820 0.052 0.000 2.425 30 A HA 0.444 4.764 4.320 -0.000 0.000 0.249 30 A C 0.434 178.077 177.584 0.099 0.000 1.084 30 A CA -0.693 51.382 52.037 0.064 0.000 0.781 30 A CB -0.310 18.721 19.000 0.053 0.000 1.019 30 A HN 0.915 nan 8.150 nan 0.000 0.490 31 L N 2.798 124.090 121.223 0.116 0.000 2.480 31 L HA 0.229 4.569 4.340 -0.000 0.000 0.243 31 L C 0.167 177.230 176.870 0.321 0.000 1.315 31 L CA 0.383 55.331 54.840 0.180 0.000 1.231 31 L CB -1.086 41.037 42.059 0.107 0.000 1.444 31 L HN 0.803 nan 8.230 nan 0.000 0.409 32 E N 0.546 120.907 120.200 0.268 0.000 2.433 32 E HA 0.517 4.867 4.350 -0.000 0.000 0.273 32 E C -0.865 175.689 176.600 -0.077 0.000 0.950 32 E CA -0.979 55.485 56.400 0.106 0.000 0.796 32 E CB 2.853 32.568 29.700 0.024 0.000 1.330 32 E HN 0.158 nan 8.360 nan 0.000 0.455 33 I N 1.767 122.095 120.570 -0.403 0.000 2.395 33 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 33 I C -0.007 176.022 176.117 -0.146 0.000 1.023 33 I CA -0.163 60.913 61.300 -0.373 0.000 1.350 33 I CB 0.613 38.301 38.000 -0.520 0.000 1.409 33 I HN 0.145 nan 8.210 nan 0.000 0.507 34 K N 6.694 127.056 120.400 -0.065 0.000 2.349 34 K HA 0.123 4.443 4.320 -0.000 0.000 0.289 34 K C 0.719 177.306 176.600 -0.022 0.000 1.064 34 K CA -0.261 56.011 56.287 -0.025 0.000 0.947 34 K CB 0.971 33.473 32.500 0.004 0.000 1.007 34 K HN 0.484 nan 8.250 nan 0.000 0.478 35 K N 1.036 121.421 120.400 -0.025 0.000 1.987 35 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 35 K C 1.871 178.467 176.600 -0.006 0.000 1.051 35 K CA 1.953 58.230 56.287 -0.017 0.000 0.942 35 K CB -0.078 32.412 32.500 -0.017 0.000 0.722 35 K HN 0.507 nan 8.250 nan 0.000 0.444 36 T N 0.983 115.533 114.554 -0.006 0.000 2.778 36 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 36 T C 1.700 176.397 174.700 -0.005 0.000 1.050 36 T CA 1.326 63.422 62.100 -0.006 0.000 1.137 36 T CB -0.101 68.764 68.868 -0.005 0.000 0.860 36 T HN 0.319 nan 8.240 nan 0.000 0.468 37 E N 0.680 120.883 120.200 0.005 0.000 2.072 37 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 37 E C 2.270 178.885 176.600 0.025 0.000 0.982 37 E CA 0.957 57.366 56.400 0.014 0.000 0.803 37 E CB -0.083 29.636 29.700 0.031 0.000 0.755 37 E HN 0.705 nan 8.360 nan 0.000 0.453 38 I N -1.829 118.774 120.570 0.056 0.000 2.876 38 I HA -0.022 4.148 4.170 -0.000 0.000 0.264 38 I C 1.709 177.844 176.117 0.030 0.000 1.204 38 I CA 0.726 62.100 61.300 0.123 0.000 1.485 38 I CB -0.063 38.071 38.000 0.224 0.000 1.103 38 I HN -0.076 nan 8.210 nan 0.000 0.446 39 E N 1.904 122.104 120.200 -0.001 0.000 2.106 39 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 39 E C 2.402 178.960 176.600 -0.069 0.000 0.984 39 E CA 1.244 57.630 56.400 -0.024 0.000 0.806 39 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 39 E HN 0.699 nan 8.360 nan 0.000 0.458 40 A N 1.607 124.382 122.820 -0.074 0.000 1.968 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 40 A C 1.917 179.395 177.584 -0.177 0.000 1.169 40 A CA 1.026 53.005 52.037 -0.096 0.000 0.638 40 A CB -0.129 18.831 19.000 -0.067 0.000 0.812 40 A HN 0.009 nan 8.150 nan 0.000 0.446 41 K N -0.364 119.868 120.400 -0.281 0.000 2.217 41 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 41 K C 1.773 177.973 176.600 -0.666 0.000 1.051 41 K CA 1.001 56.949 56.287 -0.565 0.000 0.952 41 K CB -0.149 31.784 32.500 -0.945 0.000 0.736 41 K HN 0.332 nan 8.250 nan 0.000 0.453 42 V N 1.339 120.990 119.914 -0.438 0.000 2.323 42 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 42 V C 2.455 178.451 176.094 -0.164 0.000 1.041 42 V CA 1.559 63.710 62.300 -0.249 0.000 1.025 42 V CB -0.292 31.490 31.823 -0.068 0.000 0.656 42 V HN 0.348 nan 8.190 nan 0.000 0.451 43 Q N -0.487 119.234 119.800 -0.132 0.000 2.135 43 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 43 Q C 2.071 178.017 176.000 -0.090 0.000 0.981 43 Q CA 1.900 57.651 55.803 -0.088 0.000 0.856 43 Q CB -0.114 28.583 28.738 -0.068 0.000 0.902 43 Q HN 0.647 nan 8.270 nan 0.000 0.425 44 I N 0.243 120.741 120.570 -0.121 0.000 3.684 44 I HA 0.022 4.192 4.170 -0.000 0.000 0.304 44 I C 0.310 176.367 176.117 -0.099 0.000 1.278 44 I CA -0.245 60.995 61.300 -0.099 0.000 1.272 44 I CB 0.402 38.341 38.000 -0.103 0.000 1.029 44 I HN 0.032 nan 8.210 nan 0.000 0.458 45 S N 0.745 116.373 115.700 -0.122 0.000 2.576 45 S HA 0.048 4.518 4.470 -0.000 0.000 0.276 45 S C -0.104 174.471 174.600 -0.042 0.000 1.339 45 S CA -0.562 57.583 58.200 -0.091 0.000 1.039 45 S CB 0.429 63.569 63.200 -0.100 0.000 0.902 45 S HN 0.162 nan 8.310 nan 0.000 0.516 46 D N 4.458 124.846 120.400 -0.020 0.000 2.424 46 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 46 D C -1.423 174.877 176.300 0.000 0.000 1.134 46 D CA -1.454 52.542 54.000 -0.007 0.000 0.881 46 D CB 1.134 41.936 40.800 0.003 0.000 1.191 46 D HN 0.330 nan 8.370 nan 0.000 0.445 47 P HA -0.161 nan 4.420 nan 0.000 0.217 47 P C 1.012 178.320 177.300 0.014 0.000 1.148 47 P CA 1.264 64.366 63.100 0.005 0.000 0.828 47 P CB 0.163 31.864 31.700 0.002 0.000 0.783 48 S N -2.124 113.585 115.700 0.014 0.000 2.603 48 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 48 S C 1.303 175.920 174.600 0.029 0.000 0.967 48 S CA 0.321 58.532 58.200 0.019 0.000 0.920 48 S CB -0.521 62.688 63.200 0.015 0.000 0.773 48 S HN 0.075 nan 8.310 nan 0.000 0.529 49 K N 0.664 121.085 120.400 0.036 0.000 2.387 49 K HA 0.329 4.649 4.320 -0.000 0.000 0.203 49 K C 0.985 177.640 176.600 0.091 0.000 1.030 49 K CA -0.252 56.069 56.287 0.057 0.000 1.099 49 K CB 0.045 32.578 32.500 0.056 0.000 0.863 49 K HN 0.311 nan 8.250 nan 0.000 0.529 50 I N 1.375 121.990 120.570 0.075 0.000 2.091 50 I HA -0.304 3.866 4.170 -0.000 0.000 0.239 50 I C 2.442 178.639 176.117 0.134 0.000 1.061 50 I CA 1.760 63.123 61.300 0.106 0.000 1.317 50 I CB -1.011 37.030 38.000 0.068 0.000 1.031 50 I HN 0.200 nan 8.210 nan 0.000 0.401 51 Q N 1.021 120.870 119.800 0.081 0.000 2.170 51 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 51 Q C 1.730 177.762 176.000 0.053 0.000 0.976 51 Q CA 1.591 57.429 55.803 0.059 0.000 0.858 51 Q CB -0.204 28.555 28.738 0.035 0.000 0.907 51 Q HN 0.400 nan 8.270 nan 0.000 0.433 52 D N -0.800 119.642 120.400 0.070 0.000 2.117 52 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 52 D C 1.410 177.743 176.300 0.055 0.000 0.987 52 D CA 0.933 54.968 54.000 0.057 0.000 0.829 52 D CB -0.312 40.530 40.800 0.070 0.000 0.961 52 D HN 0.311 nan 8.370 nan 0.000 0.460 53 F N 1.448 121.404 119.950 0.010 0.000 2.075 53 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 53 F C 2.144 177.952 175.800 0.013 0.000 1.113 53 F CA 1.120 59.127 58.000 0.010 0.000 1.218 53 F CB -0.493 38.511 39.000 0.006 0.000 0.984 53 F HN -0.118 nan 8.300 nan 0.000 0.472 54 L N 0.242 121.383 121.223 -0.137 0.000 2.127 54 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 54 L C 2.084 178.819 176.870 -0.226 0.000 1.089 54 L CA 1.344 56.058 54.840 -0.209 0.000 0.757 54 L CB -0.994 41.053 42.059 -0.019 0.000 0.899 54 L HN 0.215 nan 8.230 nan 0.000 0.434 55 N N -0.335 118.278 118.700 -0.145 0.000 2.216 55 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 55 N C 1.847 177.279 175.510 -0.131 0.000 1.017 55 N CA 0.844 53.834 53.050 -0.100 0.000 0.861 55 N CB -0.223 38.236 38.487 -0.045 0.000 0.986 55 N HN 0.405 nan 8.380 nan 0.000 0.428 56 Q N 0.810 120.499 119.800 -0.185 0.000 2.170 56 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 56 Q C 1.487 177.357 176.000 -0.216 0.000 0.976 56 Q CA 1.366 57.072 55.803 -0.162 0.000 0.858 56 Q CB 0.102 28.761 28.738 -0.131 0.000 0.907 56 Q HN 0.222 nan 8.270 nan 0.000 0.433 57 E N -0.214 119.735 120.200 -0.419 0.000 2.107 57 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 57 E C 1.679 178.218 176.600 -0.102 0.000 0.982 57 E CA 1.740 57.941 56.400 -0.332 0.000 0.809 57 E CB -0.273 29.089 29.700 -0.563 0.000 0.756 57 E HN 0.250 nan 8.360 nan 0.000 0.459 58 T N 0.766 115.268 114.554 -0.087 0.000 2.881 58 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 58 T C 1.285 176.033 174.700 0.079 0.000 1.068 58 T CA 1.224 63.350 62.100 0.044 0.000 1.131 58 T CB -0.209 68.676 68.868 0.030 0.000 0.871 58 T HN 0.170 nan 8.240 nan 0.000 0.479 59 N N 0.385 119.091 118.700 0.010 0.000 2.336 59 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 59 N C 2.093 177.610 175.510 0.013 0.000 1.018 59 N CA 0.967 54.017 53.050 -0.001 0.000 0.878 59 N CB -0.560 37.912 38.487 -0.025 0.000 0.997 59 N HN 0.278 nan 8.380 nan 0.000 0.433 60 T N 0.981 115.550 114.554 0.025 0.000 2.746 60 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 60 T C 1.613 176.386 174.700 0.122 0.000 1.039 60 T CA 0.789 62.920 62.100 0.051 0.000 1.142 60 T CB -0.350 68.545 68.868 0.045 0.000 0.866 60 T HN 0.146 nan 8.240 nan 0.000 0.444 61 F N 2.092 122.044 119.950 0.004 0.000 2.113 61 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 61 F C 2.289 178.135 175.800 0.076 0.000 1.103 61 F CA 1.109 59.137 58.000 0.047 0.000 1.248 61 F CB -0.346 38.693 39.000 0.064 0.000 0.999 61 F HN -0.060 nan 8.300 nan 0.000 0.475 62 K N -0.298 120.111 120.400 0.015 0.000 2.152 62 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 62 K C 2.037 178.484 176.600 -0.255 0.000 1.048 62 K CA 1.459 57.612 56.287 -0.223 0.000 0.933 62 K CB -0.075 32.236 32.500 -0.316 0.000 0.721 62 K HN 0.293 nan 8.250 nan 0.000 0.447 63 Q N 0.141 119.858 119.800 -0.137 0.000 2.083 63 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 63 Q C 2.019 177.957 176.000 -0.103 0.000 0.969 63 Q CA 1.067 56.803 55.803 -0.111 0.000 0.838 63 Q CB -0.187 28.517 28.738 -0.058 0.000 0.900 63 Q HN 0.428 nan 8.270 nan 0.000 0.436 64 M N 0.228 119.777 119.600 -0.086 0.000 2.108 64 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 64 M C 1.948 178.168 176.300 -0.134 0.000 1.066 64 M CA 1.238 56.497 55.300 -0.067 0.000 1.107 64 M CB -0.036 32.569 32.600 0.009 0.000 1.356 64 M HN 0.009 nan 8.290 nan 0.000 0.406 65 V N 0.340 120.100 119.914 -0.257 0.000 2.427 65 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 65 V C 1.814 177.826 176.094 -0.138 0.000 1.051 65 V CA 1.749 63.913 62.300 -0.226 0.000 1.048 65 V CB -0.747 30.915 31.823 -0.269 0.000 0.666 65 V HN 0.504 nan 8.190 nan 0.000 0.456 66 E N -0.374 119.736 120.200 -0.151 0.000 2.418 66 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 66 E C 2.008 178.561 176.600 -0.078 0.000 1.026 66 E CA 0.303 56.632 56.400 -0.119 0.000 0.862 66 E CB -0.053 29.562 29.700 -0.142 0.000 0.799 66 E HN 0.524 nan 8.360 nan 0.000 0.518 67 K N 0.242 120.601 120.400 -0.067 0.000 2.442 67 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 67 K C 1.674 178.255 176.600 -0.032 0.000 1.044 67 K CA 0.554 56.815 56.287 -0.043 0.000 0.948 67 K CB 0.111 32.592 32.500 -0.032 0.000 0.762 67 K HN 0.208 nan 8.250 nan 0.000 0.472 68 I N 0.562 121.110 120.570 -0.037 0.000 2.270 68 I HA -0.232 3.938 4.170 -0.000 0.000 0.239 68 I C 2.439 178.542 176.117 -0.022 0.000 1.080 68 I CA 0.963 62.249 61.300 -0.023 0.000 1.383 68 I CB -0.102 37.884 38.000 -0.022 0.000 1.097 68 I HN 0.025 nan 8.210 nan 0.000 0.420 69 K N 1.408 121.789 120.400 -0.032 0.000 2.063 69 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 69 K C 2.032 178.615 176.600 -0.027 0.000 1.048 69 K CA 1.625 57.894 56.287 -0.030 0.000 0.928 69 K CB 0.040 32.515 32.500 -0.042 0.000 0.713 69 K HN 0.159 nan 8.250 nan 0.000 0.442 70 K N 0.130 120.510 120.400 -0.033 0.000 2.283 70 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 70 K C 1.852 178.440 176.600 -0.020 0.000 1.048 70 K CA 1.311 57.581 56.287 -0.028 0.000 0.948 70 K CB 0.060 32.540 32.500 -0.033 0.000 0.742 70 K HN 0.226 nan 8.250 nan 0.000 0.458 71 S N -0.571 115.119 115.700 -0.017 0.000 2.650 71 S HA 0.107 4.577 4.470 -0.000 0.000 0.219 71 S C 1.380 175.975 174.600 -0.008 0.000 0.960 71 S CA 0.455 58.648 58.200 -0.011 0.000 0.925 71 S CB 0.133 63.328 63.200 -0.008 0.000 0.775 71 S HN 0.457 nan 8.310 nan 0.000 0.525 72 G N 0.782 109.576 108.800 -0.010 0.000 2.268 72 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.240 72 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.240 72 G C 0.433 175.331 174.900 -0.004 0.000 1.010 72 G CA -0.100 44.996 45.100 -0.007 0.000 0.618 72 G HN 1.436 nan 8.290 nan 0.000 0.516 73 A N 0.835 123.654 122.820 -0.002 0.000 2.555 73 A HA 0.441 4.761 4.320 -0.000 0.000 0.233 73 A C 1.201 178.790 177.584 0.009 0.000 1.060 73 A CA 1.511 53.551 52.037 0.005 0.000 0.759 73 A CB 0.087 19.091 19.000 0.008 0.000 0.995 73 A HN 1.398 nan 8.150 nan 0.000 0.506 74 N N -0.189 118.521 118.700 0.017 0.000 2.143 74 N HA 0.201 4.941 4.740 -0.000 0.000 0.229 74 N C -0.898 174.647 175.510 0.058 0.000 1.294 74 N CA 0.135 53.202 53.050 0.028 0.000 0.883 74 N CB 0.521 39.019 38.487 0.018 0.000 1.148 74 N HN 0.296 nan 8.380 nan 0.000 0.511 75 V N 0.780 120.728 119.914 0.058 0.000 2.777 75 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 75 V C -1.370 174.773 176.094 0.082 0.000 1.112 75 V CA -0.965 61.395 62.300 0.101 0.000 0.917 75 V CB 2.478 34.339 31.823 0.064 0.000 1.018 75 V HN -0.024 nan 8.190 nan 0.000 0.426 76 V N 6.946 126.922 119.914 0.103 0.000 2.577 76 V HA 0.660 4.780 4.120 -0.000 0.000 0.303 76 V C -1.269 174.875 176.094 0.083 0.000 1.042 76 V CA -0.337 62.004 62.300 0.069 0.000 0.872 76 V CB 1.851 33.697 31.823 0.039 0.000 0.998 76 V HN 0.731 nan 8.190 nan 0.000 0.423 77 L N 7.074 128.339 121.223 0.070 0.000 2.319 77 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 77 L C -0.304 176.597 176.870 0.051 0.000 1.005 77 L CA -0.377 54.506 54.840 0.072 0.000 0.828 77 L CB 1.547 43.652 42.059 0.075 0.000 1.227 77 L HN 0.712 nan 8.230 nan 0.000 0.415 78 C N 2.583 121.910 119.300 0.045 0.000 2.341 78 C HA 0.182 4.642 4.460 -0.000 0.000 0.338 78 C C 1.532 176.544 174.990 0.037 0.000 1.257 78 C CA -0.334 58.707 59.018 0.039 0.000 1.883 78 C CB 1.523 29.285 27.740 0.037 0.000 2.334 78 C HN 1.009 nan 8.230 nan 0.000 0.524 79 Q N 2.120 121.940 119.800 0.034 0.000 2.369 79 Q HA 0.033 4.372 4.340 -0.000 0.000 0.206 79 Q C 0.468 176.486 176.000 0.030 0.000 0.963 79 Q CA 1.310 57.131 55.803 0.031 0.000 0.894 79 Q CB 0.239 28.993 28.738 0.028 0.000 0.965 79 Q HN 0.727 nan 8.270 nan 0.000 0.475 80 K N -1.570 118.849 120.400 0.032 0.000 2.158 80 K HA 0.483 4.803 4.320 -0.000 0.000 0.243 80 K C -0.238 176.383 176.600 0.034 0.000 1.079 80 K CA -0.359 55.947 56.287 0.031 0.000 0.920 80 K CB 0.669 33.188 32.500 0.032 0.000 1.400 80 K HN 0.096 nan 8.250 nan 0.000 0.561 81 G N 0.260 109.081 108.800 0.034 0.000 2.599 81 G HA2 0.467 4.426 3.960 -0.000 0.000 0.264 81 G HA3 0.467 4.426 3.960 -0.000 0.000 0.264 81 G C -0.676 174.253 174.900 0.050 0.000 1.200 81 G CA -0.378 44.744 45.100 0.036 0.000 0.896 81 G HN 0.348 nan 8.290 nan 0.000 0.536 82 I N 0.503 121.103 120.570 0.051 0.000 2.499 82 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 82 I C -0.313 175.849 176.117 0.076 0.000 1.048 82 I CA -0.783 60.558 61.300 0.068 0.000 1.062 82 I CB 2.063 40.086 38.000 0.038 0.000 1.238 82 I HN 0.485 nan 8.210 nan 0.000 0.426 83 D N 5.147 125.628 120.400 0.135 0.000 2.488 83 D HA -0.090 4.550 4.640 -0.000 0.000 0.238 83 D C 0.513 176.853 176.300 0.067 0.000 1.138 83 D CA 0.297 54.366 54.000 0.116 0.000 0.873 83 D CB 1.227 42.165 40.800 0.230 0.000 1.183 83 D HN 0.480 nan 8.370 nan 0.000 0.458 84 D N 2.873 123.292 120.400 0.031 0.000 2.158 84 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 84 D C 1.940 178.215 176.300 -0.041 0.000 0.995 84 D CA 0.891 54.902 54.000 0.019 0.000 0.846 84 D CB 0.081 40.894 40.800 0.022 0.000 0.941 84 D HN 0.250 nan 8.370 nan 0.000 0.456 85 V N 0.730 120.589 119.914 -0.092 0.000 2.591 85 V HA -0.108 4.011 4.120 -0.000 0.000 0.249 85 V C 2.384 178.158 176.094 -0.533 0.000 1.053 85 V CA 1.396 63.521 62.300 -0.293 0.000 1.068 85 V CB -0.569 31.083 31.823 -0.284 0.000 0.689 85 V HN 0.191 nan 8.190 nan 0.000 0.462 86 A N -0.519 122.155 122.820 -0.243 0.000 1.933 86 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 86 A C 2.155 179.631 177.584 -0.180 0.000 1.175 86 A CA 1.686 53.589 52.037 -0.224 0.000 0.628 86 A CB -0.420 18.568 19.000 -0.021 0.000 0.814 86 A HN 0.608 nan 8.150 nan 0.000 0.444 87 Q N -1.616 118.087 119.800 -0.162 0.000 2.226 87 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 87 Q C 1.939 177.670 176.000 -0.449 0.000 0.975 87 Q CA 1.650 57.297 55.803 -0.261 0.000 0.866 87 Q CB -0.312 28.294 28.738 -0.220 0.000 0.915 87 Q HN 0.972 nan 8.270 nan 0.000 0.440 88 H N -0.439 118.368 119.070 -0.439 0.000 2.333 88 H HA -0.155 4.400 4.556 -0.000 0.000 0.302 88 H C 1.342 176.601 175.328 -0.116 0.000 1.075 88 H CA 1.596 57.452 56.048 -0.319 0.000 1.348 88 H CB -0.041 29.595 29.762 -0.210 0.000 1.393 88 H HN 0.174 nan 8.280 nan 0.000 0.509 89 Y N 0.647 120.886 120.300 -0.100 0.000 2.128 89 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 89 Y C 2.632 178.414 175.900 -0.197 0.000 1.154 89 Y CA 1.327 59.339 58.100 -0.147 0.000 1.149 89 Y CB -0.998 37.406 38.460 -0.093 0.000 0.976 89 Y HN 0.230 nan 8.280 nan 0.000 0.505 90 L N -0.792 120.420 121.223 -0.017 0.000 2.093 90 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 90 L C 2.655 179.458 176.870 -0.112 0.000 1.085 90 L CA 1.124 55.924 54.840 -0.066 0.000 0.755 90 L CB -0.938 41.077 42.059 -0.073 0.000 0.904 90 L HN 0.158 nan 8.230 nan 0.000 0.435 91 A N -0.230 122.473 122.820 -0.196 0.000 1.972 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 91 A C 2.296 179.800 177.584 -0.133 0.000 1.169 91 A CA 1.737 53.677 52.037 -0.161 0.000 0.635 91 A CB -0.293 18.592 19.000 -0.193 0.000 0.810 91 A HN 0.185 nan 8.150 nan 0.000 0.446 92 K N 0.211 120.493 120.400 -0.196 0.000 2.076 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 92 K C 1.650 178.198 176.600 -0.087 0.000 1.051 92 K CA 1.378 57.569 56.287 -0.161 0.000 0.949 92 K CB -0.181 32.185 32.500 -0.225 0.000 0.726 92 K HN 0.621 nan 8.250 nan 0.000 0.443 93 E N -0.544 119.610 120.200 -0.076 0.000 2.515 93 E HA -0.011 4.339 4.350 -0.000 0.000 0.201 93 E C 0.581 177.161 176.600 -0.033 0.000 1.071 93 E CA 0.542 56.911 56.400 -0.051 0.000 0.880 93 E CB -0.080 29.592 29.700 -0.048 0.000 0.828 93 E HN 0.472 nan 8.360 nan 0.000 0.540 94 G N 1.793 110.572 108.800 -0.034 0.000 2.179 94 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.257 94 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.257 94 G C 0.208 175.117 174.900 0.015 0.000 1.010 94 G CA 0.128 45.223 45.100 -0.009 0.000 0.736 94 G HN 0.254 nan 8.290 nan 0.000 0.513 95 I N -0.333 120.241 120.570 0.007 0.000 2.440 95 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 95 I C 0.476 176.633 176.117 0.067 0.000 0.995 95 I CA -1.116 60.208 61.300 0.039 0.000 1.306 95 I CB 1.060 39.070 38.000 0.016 0.000 1.407 95 I HN 0.114 nan 8.210 nan 0.000 0.501 96 Y N 5.878 126.173 120.300 -0.007 0.000 2.452 96 Y HA 0.520 5.070 4.550 -0.000 0.000 0.348 96 Y C 0.079 175.981 175.900 0.003 0.000 0.985 96 Y CA -0.531 57.570 58.100 0.002 0.000 1.214 96 Y CB 0.525 38.989 38.460 0.007 0.000 1.136 96 Y HN 0.597 nan 8.280 nan 0.000 0.523 97 A N 5.383 128.134 122.820 -0.115 0.000 2.350 97 A HA 0.844 5.164 4.320 -0.000 0.000 0.324 97 A C -1.582 175.940 177.584 -0.104 0.000 1.118 97 A CA -0.668 51.339 52.037 -0.050 0.000 0.783 97 A CB 1.265 20.231 19.000 -0.057 0.000 1.236 97 A HN 0.522 nan 8.150 nan 0.000 0.457 98 V N 2.499 122.414 119.914 0.001 0.000 2.760 98 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 98 V C -0.142 175.968 176.094 0.028 0.000 1.077 98 V CA -0.697 61.612 62.300 0.015 0.000 0.910 98 V CB 1.939 33.818 31.823 0.094 0.000 1.008 98 V HN 1.142 nan 8.190 nan 0.000 0.424 99 R N 3.060 123.574 120.500 0.022 0.000 2.832 99 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 99 R C -0.149 176.170 176.300 0.031 0.000 0.996 99 R CA -0.849 55.267 56.100 0.028 0.000 0.977 99 R CB 1.241 31.555 30.300 0.025 0.000 1.168 99 R HN 0.538 nan 8.270 nan 0.000 0.482 100 R N -0.241 120.278 120.500 0.031 0.000 3.651 100 R HA -0.115 4.225 4.340 -0.000 0.000 0.292 100 R C -0.602 175.717 176.300 0.032 0.000 1.161 100 R CA 0.672 56.789 56.100 0.029 0.000 0.787 100 R CB -2.087 28.228 30.300 0.025 0.000 1.249 100 R HN 0.431 nan 8.270 nan 0.000 0.476 101 V N 1.952 121.888 119.914 0.037 0.000 2.529 101 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 101 V C 1.249 177.363 176.094 0.033 0.000 1.028 101 V CA 0.165 62.489 62.300 0.040 0.000 1.074 101 V CB 0.961 32.812 31.823 0.047 0.000 0.958 101 V HN 0.152 nan 8.190 nan 0.000 0.481 102 K N 3.918 124.336 120.400 0.030 0.000 2.518 102 K HA -0.029 4.291 4.320 -0.000 0.000 0.276 102 K C 1.318 177.931 176.600 0.022 0.000 0.974 102 K CA -0.009 56.292 56.287 0.024 0.000 0.986 102 K CB 0.571 33.084 32.500 0.022 0.000 0.901 102 K HN 0.571 nan 8.250 nan 0.000 0.497 103 K N 1.789 122.200 120.400 0.019 0.000 2.103 103 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 103 K C 2.017 178.626 176.600 0.015 0.000 1.048 103 K CA 2.138 58.435 56.287 0.017 0.000 0.930 103 K CB -0.047 32.462 32.500 0.015 0.000 0.716 103 K HN 0.712 nan 8.250 nan 0.000 0.444 104 S N 0.722 116.431 115.700 0.014 0.000 2.356 104 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 104 S C 1.555 176.162 174.600 0.012 0.000 1.032 104 S CA 1.521 59.728 58.200 0.011 0.000 1.005 104 S CB -0.390 62.816 63.200 0.009 0.000 0.867 104 S HN 0.285 nan 8.310 nan 0.000 0.449 105 D N 1.188 121.598 120.400 0.015 0.000 2.178 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 105 D C 2.008 178.320 176.300 0.019 0.000 0.980 105 D CA 0.999 55.010 54.000 0.018 0.000 0.842 105 D CB -0.250 40.565 40.800 0.026 0.000 0.948 105 D HN 0.347 nan 8.370 nan 0.000 0.472 106 M N 0.328 119.940 119.600 0.020 0.000 2.132 106 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 106 M C 1.938 178.247 176.300 0.015 0.000 1.065 106 M CA 1.249 56.561 55.300 0.021 0.000 1.122 106 M CB -0.745 31.868 32.600 0.021 0.000 1.365 106 M HN 0.063 nan 8.290 nan 0.000 0.411 107 E N -0.036 120.171 120.200 0.012 0.000 2.076 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 107 E C 2.044 178.647 176.600 0.006 0.000 0.979 107 E CA 0.889 57.295 56.400 0.009 0.000 0.807 107 E CB -0.042 29.662 29.700 0.008 0.000 0.761 107 E HN 0.394 nan 8.360 nan 0.000 0.454 108 K N 0.966 121.369 120.400 0.005 0.000 2.063 108 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 108 K C 1.933 178.533 176.600 0.001 0.000 1.048 108 K CA 1.048 57.336 56.287 0.001 0.000 0.928 108 K CB -0.011 32.489 32.500 -0.000 0.000 0.713 108 K HN 0.068 nan 8.250 nan 0.000 0.442 109 L N 0.089 121.315 121.223 0.005 0.000 2.240 109 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 109 L C 2.458 179.331 176.870 0.005 0.000 1.106 109 L CA 0.782 55.625 54.840 0.006 0.000 0.793 109 L CB -0.321 41.747 42.059 0.014 0.000 0.927 109 L HN 0.280 nan 8.230 nan 0.000 0.446 110 A N 0.348 123.172 122.820 0.007 0.000 1.858 110 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 110 A C 2.282 179.868 177.584 0.003 0.000 1.190 110 A CA 2.141 54.181 52.037 0.006 0.000 0.617 110 A CB -0.440 18.564 19.000 0.007 0.000 0.827 110 A HN 0.223 nan 8.150 nan 0.000 0.443 111 K N 0.066 120.467 120.400 0.001 0.000 1.991 111 K HA -0.030 4.290 4.320 -0.000 0.000 0.212 111 K C 2.082 178.680 176.600 -0.003 0.000 1.049 111 K CA 1.970 58.256 56.287 -0.001 0.000 0.932 111 K CB -0.836 31.663 32.500 -0.002 0.000 0.717 111 K HN 0.324 nan 8.250 nan 0.000 0.441 112 A N -0.364 122.453 122.820 -0.005 0.000 1.917 112 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 112 A C 2.213 179.793 177.584 -0.007 0.000 1.182 112 A CA 2.852 54.885 52.037 -0.008 0.000 0.633 112 A CB -1.268 17.725 19.000 -0.011 0.000 0.819 112 A HN 0.661 nan 8.150 nan 0.000 0.448 113 T N -5.477 109.074 114.554 -0.004 0.000 3.040 113 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 113 T C 1.322 176.020 174.700 -0.002 0.000 1.058 113 T CA 1.055 63.153 62.100 -0.004 0.000 0.988 113 T CB 0.289 69.156 68.868 -0.003 0.000 0.993 113 T HN 1.834 nan 8.240 nan 0.000 0.519 114 G N 1.241 110.040 108.800 -0.001 0.000 2.136 114 G HA2 0.013 3.973 3.960 -0.000 0.000 0.242 114 G HA3 0.013 3.973 3.960 -0.000 0.000 0.242 114 G C 0.256 175.157 174.900 0.002 0.000 0.989 114 G CA -0.051 45.049 45.100 -0.000 0.000 0.682 114 G HN 1.148 nan 8.290 nan 0.000 0.522 115 A N -0.488 122.334 122.820 0.003 0.000 2.271 115 A HA 0.770 5.090 4.320 -0.000 0.000 0.288 115 A C 0.342 177.929 177.584 0.006 0.000 1.094 115 A CA -0.301 51.739 52.037 0.005 0.000 0.828 115 A CB 0.721 19.726 19.000 0.008 0.000 1.091 115 A HN 0.167 nan 8.150 nan 0.000 0.493 116 K N 1.486 121.890 120.400 0.007 0.000 2.307 116 K HA 0.379 4.699 4.320 -0.000 0.000 0.263 116 K C -0.837 175.769 176.600 0.010 0.000 0.973 116 K CA -0.125 56.167 56.287 0.008 0.000 0.846 116 K CB 1.331 33.835 32.500 0.007 0.000 1.100 116 K HN 0.607 nan 8.250 nan 0.000 0.438 117 I N 4.279 124.856 120.570 0.012 0.000 2.576 117 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 117 I C 1.007 177.133 176.117 0.014 0.000 1.126 117 I CA -0.299 61.010 61.300 0.014 0.000 1.362 117 I CB 0.049 38.058 38.000 0.015 0.000 1.419 117 I HN 0.253 nan 8.210 nan 0.000 0.533 118 V N 3.329 123.253 119.914 0.016 0.000 3.262 118 V HA 0.555 4.675 4.120 -0.000 0.000 0.313 118 V C 0.558 176.663 176.094 0.019 0.000 1.070 118 V CA 0.058 62.368 62.300 0.016 0.000 1.049 118 V CB 1.499 33.331 31.823 0.015 0.000 1.157 118 V HN 0.799 nan 8.190 nan 0.000 0.454 119 T N -0.108 114.458 114.554 0.020 0.000 3.321 119 T HA 0.234 4.584 4.350 -0.000 0.000 0.251 119 T C 0.029 174.745 174.700 0.027 0.000 0.999 119 T CA 0.403 62.518 62.100 0.024 0.000 1.186 119 T CB -0.473 68.409 68.868 0.023 0.000 1.163 119 T HN 0.740 nan 8.240 nan 0.000 0.399 120 D N 2.622 123.037 120.400 0.024 0.000 2.348 120 D HA 0.197 4.837 4.640 -0.000 0.000 0.259 120 D C 0.565 176.878 176.300 0.023 0.000 1.296 120 D CA -0.026 53.990 54.000 0.026 0.000 0.931 120 D CB 0.329 41.143 40.800 0.023 0.000 1.067 120 D HN 0.148 nan 8.370 nan 0.000 0.503 121 L N 2.498 123.737 121.223 0.026 0.000 3.084 121 L HA -0.099 4.241 4.340 -0.000 0.000 0.266 121 L C 0.298 177.176 176.870 0.012 0.000 1.149 121 L CA 1.178 56.029 54.840 0.019 0.000 0.931 121 L CB -1.038 41.033 42.059 0.020 0.000 1.211 121 L HN 0.524 nan 8.230 nan 0.000 0.428 122 D N -3.712 116.696 120.400 0.013 0.000 2.489 122 D HA -0.053 4.587 4.640 -0.000 0.000 0.231 122 D C 1.032 177.336 176.300 0.007 0.000 1.114 122 D CA -0.288 53.717 54.000 0.009 0.000 0.842 122 D CB 0.203 41.011 40.800 0.013 0.000 1.133 122 D HN -0.005 nan 8.370 nan 0.000 0.506 123 D N 0.587 120.992 120.400 0.009 0.000 2.340 123 D HA 0.026 4.665 4.640 -0.000 0.000 0.220 123 D C 0.667 176.971 176.300 0.006 0.000 1.039 123 D CA 0.043 54.048 54.000 0.008 0.000 0.866 123 D CB 0.440 41.246 40.800 0.010 0.000 0.913 123 D HN 0.263 nan 8.370 nan 0.000 0.523 124 L N 2.911 124.137 121.223 0.005 0.000 2.697 124 L HA 0.024 4.364 4.340 -0.000 0.000 0.239 124 L C 0.418 177.288 176.870 0.001 0.000 1.430 124 L CA 0.305 55.148 54.840 0.003 0.000 1.193 124 L CB -1.072 40.988 42.059 0.002 0.000 1.516 124 L HN -0.015 nan 8.230 nan 0.000 0.439 125 T N -2.025 112.529 114.554 0.001 0.000 2.898 125 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 125 T C -1.364 173.336 174.700 -0.000 0.000 1.049 125 T CA -1.501 60.599 62.100 -0.000 0.000 1.095 125 T CB 0.876 69.744 68.868 0.001 0.000 0.976 125 T HN 0.219 nan 8.240 nan 0.000 0.539 126 P HA -0.016 nan 4.420 nan 0.000 0.239 126 P C 1.211 178.511 177.300 -0.001 0.000 1.184 126 P CA 0.366 63.465 63.100 -0.002 0.000 0.760 126 P CB -0.158 31.541 31.700 -0.003 0.000 0.884 127 S N -0.526 115.174 115.700 0.000 0.000 2.478 127 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 127 S C 1.758 176.359 174.600 0.002 0.000 1.008 127 S CA 0.687 58.887 58.200 0.000 0.000 0.928 127 S CB -1.414 61.786 63.200 0.001 0.000 0.781 127 S HN 0.145 nan 8.310 nan 0.000 0.518 128 V N -0.253 119.663 119.914 0.003 0.000 3.623 128 V HA 0.403 4.523 4.120 -0.000 0.000 0.271 128 V C 0.541 176.638 176.094 0.005 0.000 1.248 128 V CA -0.269 62.034 62.300 0.004 0.000 1.156 128 V CB -1.200 30.626 31.823 0.006 0.000 0.870 128 V HN 0.385 nan 8.190 nan 0.000 0.453 129 L N 1.438 122.664 121.223 0.004 0.000 2.453 129 L HA 0.677 5.017 4.340 -0.000 0.000 0.261 129 L C 1.017 177.889 176.870 0.003 0.000 1.179 129 L CA 0.467 55.309 54.840 0.004 0.000 0.813 129 L CB 0.489 42.550 42.059 0.003 0.000 1.110 129 L HN 0.336 nan 8.230 nan 0.000 0.466 130 G N 0.918 109.721 108.800 0.004 0.000 2.552 130 G HA2 0.604 4.564 3.960 -0.000 0.000 0.318 130 G HA3 0.604 4.564 3.960 -0.000 0.000 0.318 130 G C -1.156 173.743 174.900 -0.002 0.000 1.240 130 G CA -0.326 44.775 45.100 0.002 0.000 1.002 130 G HN 0.629 nan 8.290 nan 0.000 0.493 131 E N -1.524 118.674 120.200 -0.004 0.000 2.340 131 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 131 E C -0.554 176.040 176.600 -0.011 0.000 0.891 131 E CA -0.529 55.866 56.400 -0.007 0.000 0.757 131 E CB 2.457 32.153 29.700 -0.007 0.000 1.231 131 E HN 0.811 nan 8.360 nan 0.000 0.439 132 A N 1.508 124.319 122.820 -0.015 0.000 2.594 132 A HA 0.354 4.674 4.320 -0.000 0.000 0.296 132 A C 0.135 177.707 177.584 -0.019 0.000 1.061 132 A CA -0.611 51.415 52.037 -0.017 0.000 0.689 132 A CB 1.262 20.249 19.000 -0.022 0.000 1.280 132 A HN 0.552 nan 8.150 nan 0.000 0.406 133 E N 0.310 120.500 120.200 -0.016 0.000 2.051 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 133 E C 0.903 177.491 176.600 -0.021 0.000 0.991 133 E CA 2.211 58.602 56.400 -0.015 0.000 0.799 133 E CB 0.013 29.708 29.700 -0.009 0.000 0.748 133 E HN 0.945 nan 8.360 nan 0.000 0.449 134 T N -2.812 111.727 114.554 -0.024 0.000 2.900 134 T HA 0.557 4.907 4.350 -0.000 0.000 0.303 134 T C -0.792 173.869 174.700 -0.066 0.000 1.142 134 T CA -0.913 61.162 62.100 -0.041 0.000 1.007 134 T CB 2.149 71.003 68.868 -0.023 0.000 1.156 134 T HN -0.193 nan 8.240 nan 0.000 0.490 135 V N 2.857 122.688 119.914 -0.139 0.000 2.525 135 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 135 V C -0.559 175.320 176.094 -0.358 0.000 1.034 135 V CA -0.669 61.481 62.300 -0.251 0.000 0.863 135 V CB 1.389 33.000 31.823 -0.353 0.000 0.999 135 V HN 1.114 nan 8.190 nan 0.000 0.423 136 E N 2.567 122.612 120.200 -0.258 0.000 2.408 136 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 136 E C -1.080 175.466 176.600 -0.090 0.000 0.935 136 E CA -1.037 55.249 56.400 -0.190 0.000 0.775 136 E CB 2.706 32.345 29.700 -0.103 0.000 1.277 136 E HN 0.506 nan 8.360 nan 0.000 0.455 137 E N 1.283 121.507 120.200 0.040 0.000 2.331 137 E HA 0.357 4.707 4.350 -0.000 0.000 0.272 137 E C -1.053 175.462 176.600 -0.142 0.000 1.036 137 E CA -0.378 56.066 56.400 0.073 0.000 0.864 137 E CB 0.924 30.701 29.700 0.130 0.000 1.035 137 E HN 0.388 nan 8.360 nan 0.000 0.408 138 R N 2.451 122.809 120.500 -0.236 0.000 2.548 138 R HA 0.326 4.666 4.340 -0.000 0.000 0.280 138 R C -1.734 174.425 176.300 -0.234 0.000 1.061 138 R CA -0.650 55.207 56.100 -0.405 0.000 0.915 138 R CB 1.144 30.791 30.300 -1.089 0.000 1.210 138 R HN 0.508 nan 8.270 nan 0.000 0.442 139 K N 4.781 125.090 120.400 -0.151 0.000 2.404 139 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 139 K C -0.841 175.736 176.600 -0.039 0.000 1.026 139 K CA -0.601 55.644 56.287 -0.070 0.000 0.951 139 K CB 0.529 33.002 32.500 -0.045 0.000 1.203 139 K HN 0.445 nan 8.250 nan 0.000 0.446 140 I N 4.375 124.943 120.570 -0.003 0.000 2.304 140 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 140 I C 1.018 177.151 176.117 0.026 0.000 1.018 140 I CA 0.710 62.029 61.300 0.032 0.000 1.260 140 I CB 1.120 39.171 38.000 0.086 0.000 1.390 140 I HN 0.969 nan 8.210 nan 0.000 0.475 141 G N 5.715 114.527 108.800 0.019 0.000 2.596 141 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.304 141 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.304 141 G C 0.448 175.354 174.900 0.010 0.000 1.189 141 G CA 0.577 45.687 45.100 0.016 0.000 0.986 141 G HN 0.745 nan 8.290 nan 0.000 0.548 142 D N 1.256 121.663 120.400 0.011 0.000 2.440 142 D HA 0.368 5.008 4.640 -0.000 0.000 0.216 142 D C -0.157 176.148 176.300 0.009 0.000 1.150 142 D CA 0.230 54.234 54.000 0.007 0.000 0.832 142 D CB 0.139 40.943 40.800 0.006 0.000 0.992 142 D HN 0.335 nan 8.370 nan 0.000 0.502 143 D N 0.595 121.004 120.400 0.016 0.000 2.175 143 D HA 0.352 4.992 4.640 -0.000 0.000 0.248 143 D C -0.054 176.254 176.300 0.014 0.000 1.047 143 D CA -0.336 53.677 54.000 0.021 0.000 0.883 143 D CB 1.256 42.079 40.800 0.038 0.000 1.180 143 D HN -0.062 nan 8.370 nan 0.000 0.438 144 R N 2.339 122.847 120.500 0.013 0.000 2.265 144 R HA 0.545 4.885 4.340 -0.000 0.000 0.328 144 R C -0.180 176.137 176.300 0.028 0.000 0.969 144 R CA -0.485 55.617 56.100 0.003 0.000 0.832 144 R CB 1.062 31.361 30.300 -0.002 0.000 1.139 144 R HN 0.427 nan 8.270 nan 0.000 0.457 145 M N 0.150 119.767 119.600 0.028 0.000 2.819 145 M HA 0.553 5.033 4.480 -0.000 0.000 0.300 145 M C -0.335 176.026 176.300 0.102 0.000 1.237 145 M CA -1.005 54.352 55.300 0.094 0.000 0.813 145 M CB 1.988 34.696 32.600 0.180 0.000 1.755 145 M HN 0.154 nan 8.290 nan 0.000 0.484 146 T N 1.378 116.056 114.554 0.207 0.000 2.812 146 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 146 T C -1.441 173.489 174.700 0.383 0.000 0.990 146 T CA -0.330 61.910 62.100 0.233 0.000 0.960 146 T CB 0.674 69.702 68.868 0.266 0.000 0.948 146 T HN 0.269 nan 8.240 nan 0.000 0.438 147 F N 2.641 122.589 119.950 -0.004 0.000 2.415 147 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 147 F C 0.119 175.885 175.800 -0.057 0.000 1.119 147 F CA -1.649 56.338 58.000 -0.022 0.000 1.069 147 F CB 1.436 40.423 39.000 -0.022 0.000 1.124 147 F HN 0.149 nan 8.300 nan 0.000 0.472 148 V N 6.009 125.982 119.914 0.099 0.000 2.275 148 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 148 V C 0.017 176.111 176.094 -0.000 0.000 1.028 148 V CA -0.425 61.888 62.300 0.022 0.000 0.810 148 V CB 0.470 32.298 31.823 0.008 0.000 1.043 148 V HN 0.668 nan 8.190 nan 0.000 0.453 149 M N 2.244 121.850 119.600 0.011 0.000 2.537 149 M HA 0.680 5.160 4.480 -0.000 0.000 0.324 149 M C 1.097 177.391 176.300 -0.009 0.000 1.187 149 M CA -0.051 55.247 55.300 -0.002 0.000 0.993 149 M CB 1.710 34.325 32.600 0.025 0.000 1.666 149 M HN 0.711 nan 8.290 nan 0.000 0.461 150 G N 1.080 109.872 108.800 -0.013 0.000 2.225 150 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 150 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 150 G C -0.219 174.673 174.900 -0.014 0.000 1.060 150 G CA -0.578 44.515 45.100 -0.012 0.000 0.833 150 G HN 0.812 nan 8.290 nan 0.000 0.498 151 C N 0.659 119.949 119.300 -0.016 0.000 2.592 151 C HA 0.409 4.869 4.460 -0.000 0.000 0.408 151 C C 1.237 176.220 174.990 -0.012 0.000 1.436 151 C CA 0.180 59.190 59.018 -0.015 0.000 1.595 151 C CB -0.672 27.058 27.740 -0.017 0.000 2.487 151 C HN 0.599 nan 8.230 nan 0.000 0.610 152 K N 0.000 120.394 120.400 -0.010 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 152 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543