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 2v9o_1_E DATA FIRST_RESID 2 DATA SEQUENCE QNITQSWFVQ GMIKATTDAW LKGWDERNGG NLTLRLDDAD IAPYHDNFHQ DATA SEQUENCE QPRYIPLSQP MPLLANTPFI VTGSGKFFRN VQLDPMANLG IVKVDSDGAG DATA SEQUENCE YHILWGLFNE AVPTSELPAH FLSHCERIKA TNGKDRVIMH CHATNLIALT DATA SEQUENCE YVLENDTAVF TRQLWEGSTE CLVVFPDGVG ILPWMVPGTD AIGQATAQEM DATA SEQUENCE QKHSLVLWPF HGVFGSGPTL DETFGLIDTA EKSAQVLVKV YSMGGMKQTI DATA SEQUENCE SREELIALGK RFGVTPLASA LAL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.066 176.000 0.109 0.000 1.003 2 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 2 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 3 N N 0.925 119.661 118.700 0.060 0.000 2.381 3 N HA 0.035 4.775 4.740 -0.001 0.000 0.241 3 N C 0.611 176.081 175.510 -0.066 0.000 1.279 3 N CA 0.288 53.361 53.050 0.039 0.000 0.896 3 N CB 0.678 39.175 38.487 0.016 0.000 1.118 3 N HN 0.760 nan 8.380 nan 0.000 0.438 4 I N 1.609 122.024 120.570 -0.260 0.000 2.361 4 I HA -0.275 3.894 4.170 -0.001 0.000 0.251 4 I C 2.149 177.794 176.117 -0.788 0.000 1.133 4 I CA 1.387 62.149 61.300 -0.897 0.000 1.413 4 I CB -0.161 37.258 38.000 -0.969 0.000 1.073 4 I HN 0.735 nan 8.210 nan 0.000 0.424 5 T N -1.929 112.392 114.554 -0.389 0.000 2.929 5 T HA -0.169 4.180 4.350 -0.001 0.000 0.271 5 T C 1.595 176.117 174.700 -0.297 0.000 1.085 5 T CA 0.858 62.798 62.100 -0.267 0.000 1.125 5 T CB -0.212 68.632 68.868 -0.041 0.000 0.874 5 T HN 0.338 nan 8.240 nan 0.000 0.494 6 Q N 1.694 121.326 119.800 -0.280 0.000 2.319 6 Q HA 0.249 4.589 4.340 -0.001 0.000 0.202 6 Q C 1.121 176.968 176.000 -0.255 0.000 0.896 6 Q CA 0.083 55.770 55.803 -0.193 0.000 0.942 6 Q CB 0.368 29.055 28.738 -0.085 0.000 1.083 6 Q HN 0.801 nan 8.270 nan 0.000 0.510 7 S N 0.229 115.604 115.700 -0.542 0.000 2.584 7 S HA 0.032 4.502 4.470 -0.001 0.000 0.270 7 S C 1.264 175.516 174.600 -0.580 0.000 1.346 7 S CA -0.680 57.099 58.200 -0.701 0.000 1.018 7 S CB 0.392 62.567 63.200 -1.709 0.000 0.899 7 S HN 0.546 nan 8.310 nan 0.000 0.542 8 W N 2.352 123.465 121.300 -0.312 0.000 2.342 8 W HA -0.163 4.496 4.660 -0.001 0.000 0.297 8 W C 1.339 177.791 176.519 -0.112 0.000 1.213 8 W CA 1.038 58.306 57.345 -0.129 0.000 1.251 8 W CB -1.162 28.314 29.460 0.027 0.000 1.136 8 W HN 0.830 nan 8.180 nan 0.000 0.526 9 F N 0.341 119.688 119.950 -1.005 0.000 2.335 9 F HA 0.091 4.618 4.527 -0.001 0.000 0.296 9 F C 2.183 177.683 175.800 -0.500 0.000 1.091 9 F CA 0.787 58.147 58.000 -1.067 0.000 1.399 9 F CB -1.530 36.564 39.000 -1.511 0.000 1.067 9 F HN -0.260 nan 8.300 nan 0.000 0.520 10 V N 0.667 120.099 119.914 -0.803 0.000 2.379 10 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 10 V C 2.592 178.534 176.094 -0.254 0.000 1.044 10 V CA 1.610 63.644 62.300 -0.444 0.000 1.036 10 V CB -0.667 30.812 31.823 -0.573 0.000 0.664 10 V HN 0.311 nan 8.190 nan 0.000 0.453 11 Q N 0.408 120.048 119.800 -0.267 0.000 2.096 11 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 11 Q C 2.395 178.364 176.000 -0.050 0.000 0.982 11 Q CA 1.985 57.712 55.803 -0.126 0.000 0.850 11 Q CB -0.966 27.715 28.738 -0.095 0.000 0.901 11 Q HN 0.674 nan 8.270 nan 0.000 0.422 12 G N 0.893 109.693 108.800 0.000 0.000 2.446 12 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 12 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 12 G C 1.461 176.377 174.900 0.027 0.000 1.168 12 G CA 0.959 46.106 45.100 0.078 0.000 0.771 12 G HN 0.196 nan 8.290 nan 0.000 0.551 13 M N 0.203 119.800 119.600 -0.004 0.000 2.149 13 M HA 0.007 4.486 4.480 -0.001 0.000 0.261 13 M C 2.618 178.872 176.300 -0.076 0.000 1.064 13 M CA 1.043 56.323 55.300 -0.033 0.000 1.102 13 M CB -0.851 31.728 32.600 -0.034 0.000 1.369 13 M HN 0.248 nan 8.290 nan 0.000 0.408 14 I N -0.109 120.421 120.570 -0.067 0.000 2.315 14 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 14 I C 2.625 178.706 176.117 -0.060 0.000 1.117 14 I CA 1.129 62.388 61.300 -0.068 0.000 1.404 14 I CB -0.347 37.619 38.000 -0.056 0.000 1.071 14 I HN 0.312 nan 8.210 nan 0.000 0.419 15 K N 1.372 121.740 120.400 -0.053 0.000 2.001 15 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 15 K C 2.217 178.760 176.600 -0.095 0.000 1.048 15 K CA 1.558 57.805 56.287 -0.066 0.000 0.932 15 K CB -0.145 32.320 32.500 -0.058 0.000 0.715 15 K HN 0.252 nan 8.250 nan 0.000 0.437 16 A N 0.678 123.456 122.820 -0.070 0.000 1.902 16 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 16 A C 2.217 179.839 177.584 0.063 0.000 1.181 16 A CA 2.339 54.369 52.037 -0.012 0.000 0.623 16 A CB -1.160 17.886 19.000 0.076 0.000 0.818 16 A HN 0.658 nan 8.150 nan 0.000 0.443 17 T N -3.474 111.022 114.554 -0.096 0.000 2.896 17 T HA -0.087 4.263 4.350 -0.001 0.000 0.263 17 T C 1.830 176.589 174.700 0.099 0.000 1.050 17 T CA 1.810 63.753 62.100 -0.262 0.000 1.140 17 T CB -0.926 67.512 68.868 -0.718 0.000 0.877 17 T HN 0.306 nan 8.240 nan 0.000 0.457 18 T N 2.172 116.763 114.554 0.061 0.000 2.746 18 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 18 T C 1.698 176.509 174.700 0.185 0.000 1.039 18 T CA 1.542 63.741 62.100 0.165 0.000 1.142 18 T CB -0.630 68.286 68.868 0.079 0.000 0.866 18 T HN 0.371 nan 8.240 nan 0.000 0.444 19 D N 1.300 121.729 120.400 0.049 0.000 2.123 19 D HA -0.029 4.610 4.640 -0.001 0.000 0.196 19 D C 2.337 178.707 176.300 0.117 0.000 0.992 19 D CA 1.257 55.237 54.000 -0.033 0.000 0.833 19 D CB -0.489 40.067 40.800 -0.406 0.000 0.954 19 D HN 0.405 nan 8.370 nan 0.000 0.455 20 A N 0.887 123.932 122.820 0.374 0.000 1.902 20 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 20 A C 2.172 179.851 177.584 0.159 0.000 1.181 20 A CA 1.339 53.569 52.037 0.321 0.000 0.623 20 A CB -1.255 18.175 19.000 0.717 0.000 0.818 20 A HN 0.548 nan 8.150 nan 0.000 0.443 21 W N 0.602 121.999 121.300 0.162 0.000 2.358 21 W HA -0.150 4.509 4.660 -0.001 0.000 0.303 21 W C 1.340 177.840 176.519 -0.031 0.000 1.208 21 W CA 1.502 58.898 57.345 0.085 0.000 1.274 21 W CB -0.267 29.276 29.460 0.138 0.000 1.138 21 W HN 0.284 nan 8.180 nan 0.000 0.515 22 L N 1.226 122.325 121.223 -0.207 0.000 2.291 22 L HA -0.166 4.173 4.340 -0.001 0.000 0.214 22 L C 2.488 179.084 176.870 -0.456 0.000 1.120 22 L CA 0.889 55.482 54.840 -0.412 0.000 0.799 22 L CB -0.658 41.306 42.059 -0.158 0.000 0.925 22 L HN -0.221 nan 8.230 nan 0.000 0.446 23 K N 0.184 120.250 120.400 -0.557 0.000 2.365 23 K HA 0.054 4.374 4.320 -0.001 0.000 0.199 23 K C 1.416 177.664 176.600 -0.587 0.000 1.045 23 K CA 0.929 56.743 56.287 -0.788 0.000 0.962 23 K CB -0.031 31.347 32.500 -1.869 0.000 0.759 23 K HN 0.394 nan 8.250 nan 0.000 0.469 24 G N 0.159 108.670 108.800 -0.480 0.000 2.144 24 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 24 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 24 G C 0.357 175.279 174.900 0.038 0.000 0.988 24 G CA 0.031 44.975 45.100 -0.259 0.000 0.659 24 G HN 0.189 nan 8.290 nan 0.000 0.522 25 W N 0.923 122.167 121.300 -0.093 0.000 3.077 25 W HA 0.391 5.050 4.660 -0.001 0.000 0.266 25 W C 0.405 176.829 176.519 -0.158 0.000 1.300 25 W CA 0.183 57.476 57.345 -0.087 0.000 1.586 25 W CB 0.183 29.585 29.460 -0.097 0.000 1.103 25 W HN 0.263 nan 8.180 nan 0.000 0.652 26 D N 1.539 121.984 120.400 0.074 0.000 2.879 26 D HA -0.022 4.617 4.640 -0.001 0.000 0.351 26 D C 0.276 176.601 176.300 0.042 0.000 1.239 26 D CA 0.041 53.956 54.000 -0.143 0.000 0.771 26 D CB 0.867 41.444 40.800 -0.371 0.000 1.176 26 D HN 0.067 nan 8.370 nan 0.000 0.496 27 E N 1.395 121.625 120.200 0.050 0.000 2.534 27 E HA -0.092 4.258 4.350 -0.001 0.000 0.264 27 E C 0.857 177.355 176.600 -0.169 0.000 0.981 27 E CA 0.124 56.566 56.400 0.070 0.000 0.948 27 E CB 1.661 31.389 29.700 0.047 0.000 0.934 27 E HN 0.319 nan 8.360 nan 0.000 0.459 28 R N 2.227 122.502 120.500 -0.375 0.000 3.682 28 R HA -0.325 4.015 4.340 -0.001 0.000 0.519 28 R C 0.999 176.598 176.300 -1.168 0.000 0.241 28 R CA 2.402 57.872 56.100 -1.050 0.000 1.619 28 R CB -1.417 28.596 30.300 -0.479 0.000 0.923 28 R HN 0.947 nan 8.270 nan 0.000 0.598 29 N N 1.112 119.433 118.700 -0.632 0.000 2.268 29 N HA 0.069 4.808 4.740 -0.001 0.000 0.204 29 N C 0.236 175.598 175.510 -0.246 0.000 1.124 29 N CA 0.670 53.579 53.050 -0.235 0.000 0.838 29 N CB 0.344 38.867 38.487 0.060 0.000 0.994 29 N HN 0.560 nan 8.380 nan 0.000 0.489 30 G N 0.123 108.698 108.800 -0.374 0.000 2.272 30 G HA2 0.402 4.361 3.960 -0.001 0.000 0.247 30 G HA3 0.402 4.361 3.960 -0.001 0.000 0.247 30 G C 0.607 174.949 174.900 -0.930 0.000 1.272 30 G CA 0.489 45.214 45.100 -0.624 0.000 0.921 30 G HN 0.590 nan 8.290 nan 0.000 0.495 31 G N 1.876 110.155 108.800 -0.868 0.000 2.690 31 G HA2 0.260 4.220 3.960 -0.001 0.000 0.686 31 G HA3 0.260 4.220 3.960 -0.001 0.000 0.686 31 G C -0.620 174.105 174.900 -0.291 0.000 1.277 31 G CA -0.229 44.386 45.100 -0.809 0.000 0.799 31 G HN 1.802 nan 8.290 nan 0.000 0.613 32 N N -1.082 117.666 118.700 0.080 0.000 2.823 32 N HA 0.784 5.523 4.740 -0.001 0.000 0.251 32 N C -1.241 174.476 175.510 0.346 0.000 1.392 32 N CA -1.070 52.177 53.050 0.328 0.000 0.864 32 N CB 2.007 40.616 38.487 0.204 0.000 1.481 32 N HN 0.924 nan 8.380 nan 0.000 0.508 33 L N 0.433 121.747 121.223 0.152 0.000 2.526 33 L HA 0.723 5.063 4.340 -0.001 0.000 0.263 33 L C -1.369 175.514 176.870 0.021 0.000 0.943 33 L CA -0.378 54.562 54.840 0.167 0.000 0.859 33 L CB 2.149 44.273 42.059 0.108 0.000 1.313 33 L HN 1.022 nan 8.230 nan 0.000 0.406 34 T N 1.556 116.213 114.554 0.172 0.000 2.893 34 T HA 0.701 5.050 4.350 -0.001 0.000 0.291 34 T C -1.135 173.837 174.700 0.453 0.000 1.028 34 T CA -0.717 61.531 62.100 0.246 0.000 0.995 34 T CB 2.186 71.191 68.868 0.229 0.000 1.051 34 T HN 0.384 nan 8.240 nan 0.000 0.470 35 L N 1.631 123.079 121.223 0.375 0.000 2.376 35 L HA 0.642 4.982 4.340 -0.001 0.000 0.275 35 L C -0.069 176.885 176.870 0.140 0.000 0.987 35 L CA -0.914 54.107 54.840 0.302 0.000 0.828 35 L CB 1.896 44.067 42.059 0.186 0.000 1.249 35 L HN 0.908 nan 8.230 nan 0.000 0.409 36 R N 4.616 125.100 120.500 -0.027 0.000 2.370 36 R HA 0.508 4.848 4.340 -0.001 0.000 0.309 36 R C -0.994 175.089 176.300 -0.361 0.000 1.059 36 R CA -0.141 55.584 56.100 -0.626 0.000 0.981 36 R CB 0.294 30.250 30.300 -0.572 0.000 0.972 36 R HN 0.838 nan 8.270 nan 0.000 0.437 37 L N 2.371 123.313 121.223 -0.469 0.000 2.492 37 L HA 0.450 4.789 4.340 -0.001 0.000 0.263 37 L C -0.097 176.638 176.870 -0.225 0.000 1.062 37 L CA -1.039 53.626 54.840 -0.293 0.000 0.817 37 L CB 1.173 42.962 42.059 -0.450 0.000 1.441 37 L HN 0.618 nan 8.230 nan 0.000 0.493 38 D N -1.103 119.224 120.400 -0.121 0.000 2.340 38 D HA 0.150 4.790 4.640 -0.001 0.000 0.243 38 D C 0.188 176.446 176.300 -0.071 0.000 0.988 38 D CA -0.439 53.516 54.000 -0.074 0.000 0.959 38 D CB 1.498 42.296 40.800 -0.002 0.000 1.226 38 D HN 0.350 nan 8.370 nan 0.000 0.509 39 D N 0.526 120.902 120.400 -0.039 0.000 2.123 39 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 39 D C 1.746 178.059 176.300 0.022 0.000 0.992 39 D CA 1.148 55.143 54.000 -0.008 0.000 0.833 39 D CB -0.098 40.703 40.800 0.002 0.000 0.954 39 D HN 0.437 nan 8.370 nan 0.000 0.455 40 A N 1.137 123.976 122.820 0.032 0.000 2.032 40 A HA -0.212 4.107 4.320 -0.001 0.000 0.221 40 A C 1.741 179.399 177.584 0.123 0.000 1.165 40 A CA 1.691 53.767 52.037 0.066 0.000 0.645 40 A CB -0.301 18.737 19.000 0.062 0.000 0.807 40 A HN 0.126 nan 8.150 nan 0.000 0.453 41 D N -0.054 120.412 120.400 0.110 0.000 2.123 41 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 41 D C 1.883 178.303 176.300 0.199 0.000 0.976 41 D CA 1.815 55.915 54.000 0.166 0.000 0.831 41 D CB -0.230 40.494 40.800 -0.125 0.000 0.974 41 D HN 0.769 nan 8.370 nan 0.000 0.469 42 I N -2.147 118.471 120.570 0.079 0.000 3.526 42 I HA 0.284 4.453 4.170 -0.001 0.000 0.294 42 I C 2.300 178.590 176.117 0.288 0.000 1.229 42 I CA 0.039 61.486 61.300 0.247 0.000 1.408 42 I CB -0.056 38.035 38.000 0.152 0.000 1.127 42 I HN -0.227 nan 8.210 nan 0.000 0.439 43 A N 2.686 125.608 122.820 0.170 0.000 1.892 43 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 43 A C 0.218 177.863 177.584 0.102 0.000 1.188 43 A CA 2.117 54.222 52.037 0.113 0.000 0.631 43 A CB -2.159 16.876 19.000 0.059 0.000 0.822 43 A HN 0.408 nan 8.150 nan 0.000 0.447 44 P HA -0.104 nan 4.420 nan 0.000 0.228 44 P C 0.175 177.210 177.300 -0.441 0.000 1.151 44 P CA 0.981 63.951 63.100 -0.216 0.000 0.770 44 P CB -0.160 31.323 31.700 -0.361 0.000 0.786 45 Y N -2.042 118.176 120.300 -0.137 0.000 2.507 45 Y HA 0.042 4.592 4.550 -0.001 0.000 0.254 45 Y C 2.496 177.958 175.900 -0.731 0.000 1.171 45 Y CA -0.373 57.524 58.100 -0.338 0.000 1.238 45 Y CB -0.824 37.494 38.460 -0.237 0.000 1.148 45 Y HN 0.197 nan 8.280 nan 0.000 0.525 46 H N -0.957 117.749 119.070 -0.606 0.000 2.394 46 H HA -0.198 4.358 4.556 -0.001 0.000 0.297 46 H C 0.460 175.451 175.328 -0.560 0.000 1.113 46 H CA 1.775 57.292 56.048 -0.885 0.000 1.277 46 H CB -0.225 29.332 29.762 -0.342 0.000 1.370 46 H HN 0.268 nan 8.280 nan 0.000 0.506 47 D N 1.301 121.236 120.400 -0.775 0.000 2.371 47 D HA -0.078 4.561 4.640 -0.001 0.000 0.221 47 D C 0.771 176.946 176.300 -0.207 0.000 0.986 47 D CA 0.784 54.567 54.000 -0.362 0.000 0.899 47 D CB -0.298 40.292 40.800 -0.349 0.000 0.902 47 D HN 0.726 nan 8.370 nan 0.000 0.530 48 N N -0.213 118.290 118.700 -0.329 0.000 2.251 48 N HA -0.040 4.699 4.740 -0.001 0.000 0.217 48 N C -0.292 175.143 175.510 -0.125 0.000 1.124 48 N CA -0.228 52.575 53.050 -0.413 0.000 0.843 48 N CB -0.413 37.971 38.487 -0.172 0.000 1.024 48 N HN -0.112 nan 8.380 nan 0.000 0.501 49 F N 1.704 121.628 119.950 -0.044 0.000 2.659 49 F HA 0.203 4.730 4.527 -0.000 0.000 0.360 49 F C 0.944 176.798 175.800 0.090 0.000 1.218 49 F CA -1.167 56.910 58.000 0.128 0.000 1.317 49 F CB -0.716 38.394 39.000 0.183 0.000 1.697 49 F HN 0.207 nan 8.300 nan 0.000 0.637 50 H N 0.046 119.328 119.070 0.352 0.000 2.567 50 H HA -0.003 4.552 4.556 -0.001 0.000 0.276 50 H C 0.675 176.113 175.328 0.183 0.000 1.016 50 H CA 0.447 56.626 56.048 0.219 0.000 1.186 50 H CB 0.084 29.947 29.762 0.167 0.000 1.351 50 H HN 0.477 nan 8.280 nan 0.000 0.605 51 Q N -0.145 119.817 119.800 0.270 0.000 2.668 51 Q HA 0.407 4.746 4.340 -0.001 0.000 0.298 51 Q C -0.736 175.357 176.000 0.155 0.000 1.071 51 Q CA -1.082 54.833 55.803 0.186 0.000 0.789 51 Q CB 1.497 30.319 28.738 0.141 0.000 1.497 51 Q HN 0.064 nan 8.270 nan 0.000 0.460 52 Q N 1.132 121.000 119.800 0.112 0.000 2.286 52 Q HA 0.283 4.623 4.340 -0.001 0.000 0.267 52 Q C -2.181 173.883 176.000 0.106 0.000 1.028 52 Q CA -1.594 54.270 55.803 0.101 0.000 0.901 52 Q CB -0.145 28.640 28.738 0.078 0.000 1.183 52 Q HN 0.263 nan 8.270 nan 0.000 0.392 53 P HA 0.126 nan 4.420 nan 0.000 0.276 53 P C -0.918 176.528 177.300 0.243 0.000 1.243 53 P CA -0.249 62.948 63.100 0.161 0.000 0.768 53 P CB 0.701 32.484 31.700 0.139 0.000 0.856 54 R N 2.308 122.922 120.500 0.190 0.000 2.357 54 R HA 0.368 4.708 4.340 -0.001 0.000 0.296 54 R C -0.515 175.858 176.300 0.123 0.000 1.052 54 R CA -0.440 55.747 56.100 0.145 0.000 0.988 54 R CB 0.434 30.771 30.300 0.063 0.000 1.025 54 R HN 0.470 nan 8.270 nan 0.000 0.469 55 Y N 3.239 123.477 120.300 -0.105 0.000 2.330 55 Y HA 0.493 5.043 4.550 -0.001 0.000 0.336 55 Y C -0.724 174.971 175.900 -0.341 0.000 1.036 55 Y CA -0.724 57.154 58.100 -0.370 0.000 1.125 55 Y CB 0.793 38.988 38.460 -0.443 0.000 1.194 55 Y HN 0.451 nan 8.280 nan 0.000 0.469 56 I N 8.553 128.487 120.570 -1.060 0.000 2.498 56 I HA 0.418 4.588 4.170 -0.001 0.000 0.290 56 I C -2.453 172.958 176.117 -1.176 0.000 1.032 56 I CA -2.409 58.352 61.300 -0.899 0.000 1.073 56 I CB 2.139 39.691 38.000 -0.748 0.000 1.251 56 I HN 0.521 nan 8.210 nan 0.000 0.426 57 P HA 0.203 nan 4.420 nan 0.000 0.277 57 P C -0.804 176.336 177.300 -0.267 0.000 1.240 57 P CA -0.541 62.318 63.100 -0.402 0.000 0.798 57 P CB 0.581 32.224 31.700 -0.095 0.000 0.979 58 L N 1.527 122.678 121.223 -0.119 0.000 2.417 58 L HA 0.080 4.420 4.340 -0.001 0.000 0.268 58 L C 1.699 178.580 176.870 0.017 0.000 1.158 58 L CA 0.697 55.549 54.840 0.021 0.000 0.819 58 L CB -0.129 41.995 42.059 0.109 0.000 1.112 58 L HN 0.476 nan 8.230 nan 0.000 0.458 59 S N 1.586 117.306 115.700 0.034 0.000 2.402 59 S HA -0.163 4.307 4.470 -0.001 0.000 0.233 59 S C 0.348 174.965 174.600 0.028 0.000 1.030 59 S CA 1.032 59.246 58.200 0.023 0.000 1.003 59 S CB -0.473 62.740 63.200 0.022 0.000 0.813 59 S HN 0.720 nan 8.310 nan 0.000 0.477 60 Q N -0.606 119.222 119.800 0.046 0.000 2.426 60 Q HA 0.515 4.854 4.340 -0.001 0.000 0.278 60 Q C -3.485 172.550 176.000 0.059 0.000 1.007 60 Q CA -2.401 53.428 55.803 0.043 0.000 0.850 60 Q CB 0.875 29.634 28.738 0.036 0.000 1.427 60 Q HN -0.102 nan 8.270 nan 0.000 0.391 61 P HA -0.087 nan 4.420 nan 0.000 0.259 61 P C -0.931 176.403 177.300 0.057 0.000 1.163 61 P CA 0.866 63.999 63.100 0.055 0.000 0.760 61 P CB 0.227 31.953 31.700 0.044 0.000 0.762 62 M N 5.998 125.635 119.600 0.063 0.000 2.066 62 M HA 0.219 4.698 4.480 -0.001 0.000 0.264 62 M C -1.816 174.508 176.300 0.039 0.000 0.886 62 M CA -1.678 53.653 55.300 0.052 0.000 0.810 62 M CB 2.141 34.775 32.600 0.058 0.000 1.451 62 M HN 0.128 nan 8.290 nan 0.000 0.373 63 P HA -0.129 nan 4.420 nan 0.000 0.218 63 P C 1.421 178.737 177.300 0.027 0.000 1.149 63 P CA 0.727 63.847 63.100 0.034 0.000 0.817 63 P CB 0.221 31.939 31.700 0.031 0.000 0.785 64 L N -0.854 120.385 121.223 0.026 0.000 2.187 64 L HA -0.108 4.232 4.340 -0.001 0.000 0.213 64 L C 1.742 178.622 176.870 0.017 0.000 1.100 64 L CA 1.786 56.640 54.840 0.024 0.000 0.765 64 L CB -1.110 40.968 42.059 0.032 0.000 0.904 64 L HN -0.062 nan 8.230 nan 0.000 0.437 65 L N -0.307 120.920 121.223 0.007 0.000 2.592 65 L HA 0.265 4.605 4.340 -0.001 0.000 0.227 65 L C 1.132 178.006 176.870 0.007 0.000 1.127 65 L CA -0.014 54.818 54.840 -0.013 0.000 0.884 65 L CB -0.725 41.266 42.059 -0.113 0.000 1.065 65 L HN 0.237 nan 8.230 nan 0.000 0.457 66 A N 1.188 124.023 122.820 0.024 0.000 2.580 66 A HA -0.056 4.264 4.320 -0.001 0.000 0.244 66 A C 0.946 178.552 177.584 0.037 0.000 1.045 66 A CA 0.427 52.489 52.037 0.043 0.000 0.761 66 A CB -0.194 18.830 19.000 0.040 0.000 0.962 66 A HN 0.689 nan 8.150 nan 0.000 0.512 67 N N -0.097 118.640 118.700 0.061 0.000 2.878 67 N HA -0.135 4.605 4.740 -0.001 0.000 0.247 67 N C -0.221 175.304 175.510 0.024 0.000 1.021 67 N CA 1.705 54.786 53.050 0.052 0.000 0.873 67 N CB -1.902 36.605 38.487 0.033 0.000 1.128 67 N HN 0.725 nan 8.380 nan 0.000 0.571 68 T N 2.567 117.132 114.554 0.019 0.000 2.767 68 T HA 0.451 4.801 4.350 -0.001 0.000 0.288 68 T C -2.335 172.335 174.700 -0.050 0.000 0.963 68 T CA -1.005 61.049 62.100 -0.076 0.000 1.019 68 T CB 2.564 71.360 68.868 -0.120 0.000 0.923 68 T HN -0.007 nan 8.240 nan 0.000 0.468 69 P HA 0.639 nan 4.420 nan 0.000 0.287 69 P C -1.186 175.899 177.300 -0.357 0.000 1.270 69 P CA -0.677 62.355 63.100 -0.114 0.000 0.844 69 P CB 0.810 32.432 31.700 -0.129 0.000 1.068 70 F N 0.362 120.241 119.950 -0.117 0.000 2.613 70 F HA 0.523 5.049 4.527 -0.001 0.000 0.310 70 F C 0.041 175.785 175.800 -0.094 0.000 1.085 70 F CA -0.928 57.010 58.000 -0.104 0.000 0.945 70 F CB 1.881 40.870 39.000 -0.018 0.000 1.298 70 F HN 0.137 nan 8.300 nan 0.000 0.455 71 I N 3.627 124.255 120.570 0.095 0.000 2.441 71 I HA 0.782 4.951 4.170 -0.001 0.000 0.295 71 I C -1.301 174.883 176.117 0.113 0.000 0.994 71 I CA -0.754 60.596 61.300 0.083 0.000 1.144 71 I CB 1.171 39.200 38.000 0.048 0.000 1.314 71 I HN 0.469 nan 8.210 nan 0.000 0.445 72 V N 2.644 122.599 119.914 0.069 0.000 3.078 72 V HA 0.685 4.804 4.120 -0.001 0.000 0.311 72 V C -0.152 175.935 176.094 -0.013 0.000 1.138 72 V CA -0.336 61.961 62.300 -0.006 0.000 1.007 72 V CB 1.444 33.201 31.823 -0.110 0.000 1.045 72 V HN 0.820 nan 8.190 nan 0.000 0.432 73 T N 0.662 115.193 114.554 -0.039 0.000 2.882 73 T HA 0.701 5.050 4.350 -0.001 0.000 0.287 73 T C 0.492 175.194 174.700 0.003 0.000 1.014 73 T CA 0.151 62.253 62.100 0.003 0.000 1.049 73 T CB 1.091 70.000 68.868 0.068 0.000 1.001 73 T HN 1.672 nan 8.240 nan 0.000 0.525 74 G N 0.450 109.271 108.800 0.036 0.000 2.400 74 G HA2 0.445 4.405 3.960 -0.001 0.000 0.301 74 G HA3 0.445 4.405 3.960 -0.001 0.000 0.301 74 G C -0.031 174.902 174.900 0.055 0.000 1.154 74 G CA -0.770 44.346 45.100 0.027 0.000 0.852 74 G HN 0.910 nan 8.290 nan 0.000 0.511 75 S N 0.145 115.870 115.700 0.041 0.000 2.563 75 S HA 0.374 4.844 4.470 -0.001 0.000 0.294 75 S C 1.718 176.372 174.600 0.089 0.000 1.279 75 S CA 1.277 59.515 58.200 0.064 0.000 1.069 75 S CB -0.044 63.184 63.200 0.047 0.000 0.828 75 S HN 2.233 nan 8.310 nan 0.000 0.497 76 G N 3.880 112.754 108.800 0.124 0.000 2.184 76 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.264 76 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.264 76 G C -0.025 175.023 174.900 0.246 0.000 0.975 76 G CA 0.309 45.508 45.100 0.166 0.000 0.642 76 G HN 0.671 nan 8.290 nan 0.000 0.536 77 K N 0.049 120.576 120.400 0.212 0.000 2.185 77 K HA 0.585 4.905 4.320 -0.001 0.000 0.271 77 K C -0.167 176.690 176.600 0.428 0.000 1.013 77 K CA -0.706 55.726 56.287 0.242 0.000 0.943 77 K CB 0.532 33.114 32.500 0.135 0.000 0.998 77 K HN 0.030 nan 8.250 nan 0.000 0.468 78 F N 2.110 122.081 119.950 0.035 0.000 2.410 78 F HA 0.179 4.706 4.527 -0.001 0.000 0.349 78 F C 1.451 177.316 175.800 0.109 0.000 1.117 78 F CA -1.368 56.646 58.000 0.023 0.000 1.104 78 F CB 0.113 39.048 39.000 -0.109 0.000 1.122 78 F HN 0.387 nan 8.300 nan 0.000 0.483 79 F N 1.576 121.558 119.950 0.054 0.000 2.147 79 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 79 F C 2.508 178.256 175.800 -0.088 0.000 1.084 79 F CA 1.291 59.311 58.000 0.034 0.000 1.268 79 F CB -0.483 38.591 39.000 0.123 0.000 1.009 79 F HN 0.484 nan 8.300 nan 0.000 0.486 80 R N 0.545 120.950 120.500 -0.159 0.000 2.127 80 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 80 R C 1.467 177.577 176.300 -0.316 0.000 1.134 80 R CA 1.408 57.098 56.100 -0.682 0.000 0.975 80 R CB -0.397 29.096 30.300 -1.346 0.000 0.865 80 R HN 0.256 nan 8.270 nan 0.000 0.447 81 N N -0.185 118.428 118.700 -0.145 0.000 2.424 81 N HA -0.040 4.700 4.740 -0.001 0.000 0.178 81 N C 1.709 177.173 175.510 -0.077 0.000 1.060 81 N CA 0.349 53.330 53.050 -0.115 0.000 0.901 81 N CB 0.056 38.474 38.487 -0.115 0.000 0.979 81 N HN -0.033 nan 8.380 nan 0.000 0.451 82 V N 2.571 122.453 119.914 -0.053 0.000 2.278 82 V HA -0.323 3.796 4.120 -0.001 0.000 0.251 82 V C 2.516 178.581 176.094 -0.049 0.000 1.062 82 V CA 2.109 64.378 62.300 -0.051 0.000 1.038 82 V CB -0.833 30.940 31.823 -0.083 0.000 0.646 82 V HN 0.515 nan 8.190 nan 0.000 0.447 83 Q N -0.595 119.174 119.800 -0.051 0.000 2.234 83 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 83 Q C 2.039 178.015 176.000 -0.041 0.000 0.980 83 Q CA 1.627 57.406 55.803 -0.039 0.000 0.869 83 Q CB -0.403 28.320 28.738 -0.026 0.000 0.912 83 Q HN 0.472 nan 8.270 nan 0.000 0.436 84 L N 0.594 121.785 121.223 -0.054 0.000 2.209 84 L HA 0.113 4.452 4.340 -0.001 0.000 0.207 84 L C 0.213 177.048 176.870 -0.058 0.000 1.094 84 L CA 1.271 56.078 54.840 -0.056 0.000 0.790 84 L CB 0.272 42.288 42.059 -0.072 0.000 0.932 84 L HN 0.245 nan 8.230 nan 0.000 0.447 85 D N -1.706 118.658 120.400 -0.059 0.000 2.826 85 D HA 0.118 4.758 4.640 -0.001 0.000 0.239 85 D C -2.103 174.165 176.300 -0.052 0.000 1.329 85 D CA -0.990 52.968 54.000 -0.070 0.000 0.854 85 D CB 1.068 41.811 40.800 -0.095 0.000 1.494 85 D HN -0.091 nan 8.370 nan 0.000 0.540 86 P HA -0.111 nan 4.420 nan 0.000 0.220 86 P C 1.673 179.001 177.300 0.046 0.000 1.148 86 P CA 0.544 63.681 63.100 0.061 0.000 0.803 86 P CB 0.431 32.209 31.700 0.130 0.000 0.782 87 M N -0.720 118.823 119.600 -0.095 0.000 2.288 87 M HA 0.039 4.519 4.480 -0.001 0.000 0.266 87 M C 1.982 178.051 176.300 -0.385 0.000 1.072 87 M CA 1.329 56.316 55.300 -0.521 0.000 1.132 87 M CB -0.231 31.998 32.600 -0.618 0.000 1.386 87 M HN -0.119 nan 8.290 nan 0.000 0.432 88 A N 0.324 123.018 122.820 -0.210 0.000 1.968 88 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 88 A C 1.659 179.205 177.584 -0.063 0.000 1.169 88 A CA 1.426 53.406 52.037 -0.095 0.000 0.638 88 A CB -0.421 18.536 19.000 -0.071 0.000 0.812 88 A HN 0.599 nan 8.150 nan 0.000 0.446 89 N N -1.130 117.534 118.700 -0.060 0.000 2.294 89 N HA 0.248 4.987 4.740 -0.001 0.000 0.186 89 N C 0.051 175.567 175.510 0.009 0.000 1.107 89 N CA 0.183 53.224 53.050 -0.015 0.000 0.884 89 N CB 0.530 39.011 38.487 -0.009 0.000 1.030 89 N HN 0.349 nan 8.380 nan 0.000 0.482 90 L N -0.298 120.940 121.223 0.024 0.000 2.313 90 L HA 0.741 5.080 4.340 -0.001 0.000 0.268 90 L C 0.322 177.258 176.870 0.110 0.000 1.010 90 L CA -1.016 53.882 54.840 0.097 0.000 0.814 90 L CB 1.988 44.171 42.059 0.208 0.000 1.304 90 L HN -0.120 nan 8.230 nan 0.000 0.441 91 G N 0.773 109.674 108.800 0.168 0.000 2.731 91 G HA2 0.635 4.594 3.960 -0.001 0.000 0.298 91 G HA3 0.635 4.594 3.960 -0.001 0.000 0.298 91 G C -1.428 173.609 174.900 0.228 0.000 1.424 91 G CA -0.440 44.764 45.100 0.174 0.000 1.029 91 G HN 0.366 nan 8.290 nan 0.000 0.518 92 I N 1.970 122.717 120.570 0.295 0.000 2.325 92 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 92 I C 0.487 176.641 176.117 0.061 0.000 1.019 92 I CA -0.697 60.676 61.300 0.122 0.000 1.302 92 I CB 1.537 39.559 38.000 0.036 0.000 1.401 92 I HN 0.384 nan 8.210 nan 0.000 0.485 93 V N 3.572 123.531 119.914 0.074 0.000 2.919 93 V HA 0.677 4.797 4.120 -0.001 0.000 0.316 93 V C -0.691 175.503 176.094 0.167 0.000 1.077 93 V CA -0.815 61.549 62.300 0.107 0.000 0.977 93 V CB 1.944 33.737 31.823 -0.050 0.000 1.039 93 V HN 0.767 nan 8.190 nan 0.000 0.441 94 K N 2.450 122.987 120.400 0.229 0.000 2.507 94 K HA 0.680 5.000 4.320 -0.001 0.000 0.251 94 K C -1.459 175.316 176.600 0.291 0.000 0.943 94 K CA -0.637 55.782 56.287 0.221 0.000 0.794 94 K CB 2.381 34.982 32.500 0.168 0.000 1.188 94 K HN 0.750 nan 8.250 nan 0.000 0.428 95 V N 3.696 123.754 119.914 0.240 0.000 2.775 95 V HA 0.012 4.132 4.120 -0.001 0.000 0.299 95 V C 0.457 176.682 176.094 0.218 0.000 1.062 95 V CA -0.281 62.156 62.300 0.229 0.000 1.063 95 V CB 1.021 32.907 31.823 0.105 0.000 0.994 95 V HN 0.967 nan 8.190 nan 0.000 0.483 96 D N 2.670 123.219 120.400 0.247 0.000 2.414 96 D HA 0.061 4.701 4.640 -0.001 0.000 0.259 96 D C 1.270 177.668 176.300 0.162 0.000 1.269 96 D CA 0.129 54.284 54.000 0.258 0.000 1.028 96 D CB 0.433 41.443 40.800 0.349 0.000 1.093 96 D HN 0.485 nan 8.370 nan 0.000 0.545 97 S N -1.555 114.225 115.700 0.134 0.000 2.515 97 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 97 S C 0.027 174.669 174.600 0.071 0.000 0.987 97 S CA 0.669 58.921 58.200 0.087 0.000 0.936 97 S CB -0.642 62.599 63.200 0.068 0.000 0.766 97 S HN 0.615 nan 8.310 nan 0.000 0.528 98 D N -0.558 119.891 120.400 0.082 0.000 2.908 98 D HA 0.401 5.041 4.640 -0.001 0.000 0.361 98 D C 0.743 177.088 176.300 0.075 0.000 1.416 98 D CA -0.317 53.722 54.000 0.067 0.000 0.796 98 D CB -0.366 40.465 40.800 0.053 0.000 1.185 98 D HN 0.199 nan 8.370 nan 0.000 0.451 99 G N 0.175 109.025 108.800 0.084 0.000 2.422 99 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.301 99 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.301 99 G C 0.909 175.866 174.900 0.095 0.000 0.981 99 G CA 0.466 45.616 45.100 0.083 0.000 0.994 99 G HN 0.812 nan 8.290 nan 0.000 0.514 100 A N -1.387 121.504 122.820 0.118 0.000 2.288 100 A HA 0.735 5.054 4.320 -0.001 0.000 0.216 100 A C 1.386 179.021 177.584 0.085 0.000 1.199 100 A CA 1.276 53.379 52.037 0.111 0.000 0.891 100 A CB 0.549 19.621 19.000 0.120 0.000 0.923 100 A HN 2.012 nan 8.150 nan 0.000 0.500 101 G N -1.552 107.285 108.800 0.061 0.000 2.489 101 G HA2 0.519 4.479 3.960 -0.001 0.000 0.305 101 G HA3 0.519 4.479 3.960 -0.001 0.000 0.305 101 G C -1.331 173.441 174.900 -0.212 0.000 1.311 101 G CA -0.026 44.873 45.100 -0.335 0.000 0.813 101 G HN 0.807 nan 8.290 nan 0.000 0.480 102 Y N -1.891 118.112 120.300 -0.496 0.000 2.597 102 Y HA 0.801 5.351 4.550 -0.001 0.000 0.340 102 Y C -0.950 174.783 175.900 -0.277 0.000 1.097 102 Y CA -1.455 56.545 58.100 -0.167 0.000 1.037 102 Y CB 1.044 39.511 38.460 0.011 0.000 1.305 102 Y HN 0.622 nan 8.280 nan 0.000 0.463 103 H N 1.852 121.081 119.070 0.265 0.000 2.458 103 H HA 0.526 5.082 4.556 -0.001 0.000 0.330 103 H C -0.665 174.807 175.328 0.240 0.000 1.111 103 H CA -0.610 55.569 56.048 0.217 0.000 1.245 103 H CB 1.450 31.331 29.762 0.198 0.000 1.456 103 H HN 0.631 nan 8.280 nan 0.000 0.488 104 I N 4.868 125.611 120.570 0.288 0.000 2.347 104 I HA -0.033 4.137 4.170 -0.001 0.000 0.294 104 I C 0.728 176.908 176.117 0.106 0.000 1.090 104 I CA 0.162 61.574 61.300 0.187 0.000 1.314 104 I CB 0.564 38.648 38.000 0.141 0.000 1.423 104 I HN 0.579 nan 8.210 nan 0.000 0.503 105 L N 5.475 126.700 121.223 0.003 0.000 2.209 105 L HA 0.119 4.458 4.340 -0.001 0.000 0.207 105 L C 0.236 176.980 176.870 -0.210 0.000 1.094 105 L CA 0.562 55.278 54.840 -0.205 0.000 0.790 105 L CB -0.028 41.701 42.059 -0.549 0.000 0.932 105 L HN 0.610 nan 8.230 nan 0.000 0.447 106 W N -0.471 120.649 121.300 -0.299 0.000 3.372 106 W HA 0.498 5.157 4.660 -0.001 0.000 0.315 106 W C -0.023 176.475 176.519 -0.035 0.000 1.223 106 W CA 0.254 57.504 57.345 -0.158 0.000 1.202 106 W CB 1.105 30.445 29.460 -0.200 0.000 1.367 106 W HN 0.142 nan 8.180 nan 0.000 0.531 107 G N 2.900 111.217 108.800 -0.805 0.000 2.698 107 G HA2 0.050 4.010 3.960 -0.001 0.000 0.225 107 G HA3 0.050 4.010 3.960 -0.001 0.000 0.225 107 G C -0.477 174.258 174.900 -0.275 0.000 1.345 107 G CA -0.473 44.124 45.100 -0.837 0.000 0.871 107 G HN 1.710 nan 8.290 nan 0.000 0.540 108 L N -1.502 119.617 121.223 -0.173 0.000 3.678 108 L HA -0.105 4.234 4.340 -0.001 0.000 0.425 108 L C 0.928 177.790 176.870 -0.014 0.000 1.240 108 L CA 0.809 55.617 54.840 -0.053 0.000 0.876 108 L CB -2.329 39.715 42.059 -0.025 0.000 1.766 108 L HN 1.159 nan 8.230 nan 0.000 0.917 109 F N 1.892 121.721 119.950 -0.202 0.000 2.646 109 F HA 0.060 4.587 4.527 -0.001 0.000 0.363 109 F C 1.725 177.465 175.800 -0.100 0.000 1.143 109 F CA 1.299 59.204 58.000 -0.158 0.000 1.356 109 F CB 0.222 39.118 39.000 -0.173 0.000 1.055 109 F HN 0.510 nan 8.300 nan 0.000 0.606 110 N N 2.991 121.360 118.700 -0.551 0.000 2.815 110 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 110 N C -0.031 175.370 175.510 -0.181 0.000 1.110 110 N CA 1.213 54.053 53.050 -0.350 0.000 0.699 110 N CB -1.324 37.076 38.487 -0.145 0.000 1.040 110 N HN 0.840 nan 8.380 nan 0.000 0.555 111 E N -3.161 116.934 120.200 -0.175 0.000 2.791 111 E HA -0.268 4.081 4.350 -0.001 0.000 0.271 111 E C 0.365 176.932 176.600 -0.054 0.000 1.044 111 E CA 0.884 57.226 56.400 -0.097 0.000 0.814 111 E CB -1.373 28.276 29.700 -0.086 0.000 1.400 111 E HN 0.658 nan 8.360 nan 0.000 0.423 112 A N 0.423 123.217 122.820 -0.044 0.000 2.327 112 A HA 0.593 4.912 4.320 -0.001 0.000 0.255 112 A C 0.573 178.155 177.584 -0.003 0.000 1.099 112 A CA 0.196 52.224 52.037 -0.016 0.000 0.801 112 A CB 0.657 19.653 19.000 -0.007 0.000 1.062 112 A HN 0.551 nan 8.150 nan 0.000 0.496 113 V N -3.440 116.480 119.914 0.010 0.000 3.130 113 V HA 0.696 4.815 4.120 -0.001 0.000 0.310 113 V C -3.080 173.019 176.094 0.008 0.000 1.158 113 V CA -2.691 59.625 62.300 0.027 0.000 1.029 113 V CB 1.356 33.199 31.823 0.033 0.000 1.057 113 V HN 0.681 nan 8.190 nan 0.000 0.436 114 P HA 0.076 nan 4.420 nan 0.000 0.267 114 P C 0.399 177.652 177.300 -0.079 0.000 1.201 114 P CA 0.506 63.545 63.100 -0.102 0.000 0.775 114 P CB 0.051 31.596 31.700 -0.259 0.000 0.854 115 T N 1.088 115.588 114.554 -0.091 0.000 2.772 115 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 115 T C 1.424 176.113 174.700 -0.019 0.000 1.025 115 T CA 1.050 63.123 62.100 -0.044 0.000 1.139 115 T CB -0.142 68.680 68.868 -0.077 0.000 1.053 115 T HN 0.519 nan 8.240 nan 0.000 0.483 116 S N 2.985 118.716 115.700 0.051 0.000 2.515 116 S HA 0.027 4.496 4.470 -0.001 0.000 0.231 116 S C 1.133 175.797 174.600 0.106 0.000 0.987 116 S CA 0.246 58.487 58.200 0.069 0.000 0.936 116 S CB 0.129 63.383 63.200 0.090 0.000 0.766 116 S HN 0.782 nan 8.310 nan 0.000 0.528 117 E N 0.808 121.106 120.200 0.164 0.000 2.403 117 E HA 0.236 4.586 4.350 -0.001 0.000 0.188 117 E C 1.174 177.924 176.600 0.249 0.000 1.056 117 E CA -0.173 56.390 56.400 0.272 0.000 0.892 117 E CB -0.012 29.951 29.700 0.438 0.000 1.049 117 E HN 0.415 nan 8.360 nan 0.000 0.465 118 L N 1.676 122.913 121.223 0.022 0.000 2.127 118 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 118 L C -0.949 175.854 176.870 -0.111 0.000 1.089 118 L CA 1.928 56.650 54.840 -0.196 0.000 0.757 118 L CB -0.867 40.928 42.059 -0.441 0.000 0.899 118 L HN 0.076 nan 8.230 nan 0.000 0.434 119 P HA -0.177 nan 4.420 nan 0.000 0.214 119 P C 1.592 178.927 177.300 0.059 0.000 1.163 119 P CA 2.034 65.153 63.100 0.032 0.000 0.883 119 P CB -0.220 31.492 31.700 0.021 0.000 0.788 120 A N -0.500 122.351 122.820 0.052 0.000 1.917 120 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 120 A C 2.262 179.827 177.584 -0.032 0.000 1.182 120 A CA 1.775 53.776 52.037 -0.060 0.000 0.633 120 A CB -1.794 17.113 19.000 -0.154 0.000 0.819 120 A HN 0.261 nan 8.150 nan 0.000 0.448 121 H N -1.936 117.208 119.070 0.123 0.000 2.276 121 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 121 H C 2.129 177.702 175.328 0.408 0.000 1.073 121 H CA 1.754 57.937 56.048 0.224 0.000 1.311 121 H CB -0.465 29.389 29.762 0.154 0.000 1.379 121 H HN 0.648 nan 8.280 nan 0.000 0.494 122 F N 0.828 120.890 119.950 0.187 0.000 2.146 122 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 122 F C 2.614 178.482 175.800 0.112 0.000 1.096 122 F CA 0.159 58.208 58.000 0.081 0.000 1.275 122 F CB -0.051 38.898 39.000 -0.085 0.000 1.008 122 F HN 0.020 nan 8.300 nan 0.000 0.480 123 L N -0.859 120.512 121.223 0.246 0.000 2.093 123 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 123 L C 2.431 179.355 176.870 0.090 0.000 1.085 123 L CA 0.970 55.887 54.840 0.128 0.000 0.755 123 L CB -0.652 41.443 42.059 0.060 0.000 0.904 123 L HN 0.013 nan 8.230 nan 0.000 0.435 124 S N -1.684 114.051 115.700 0.058 0.000 2.368 124 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 124 S C 1.903 176.517 174.600 0.024 0.000 1.029 124 S CA 0.612 58.804 58.200 -0.014 0.000 0.988 124 S CB -0.383 62.749 63.200 -0.114 0.000 0.838 124 S HN 0.431 nan 8.310 nan 0.000 0.462 125 H N 0.372 119.536 119.070 0.155 0.000 2.357 125 H HA -0.137 4.419 4.556 -0.001 0.000 0.296 125 H C 2.487 177.889 175.328 0.122 0.000 1.108 125 H CA 1.477 57.638 56.048 0.188 0.000 1.273 125 H CB -0.677 29.267 29.762 0.304 0.000 1.367 125 H HN 0.396 nan 8.280 nan 0.000 0.498 126 C N 1.033 120.468 119.300 0.224 0.000 2.436 126 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 126 C C 2.742 177.784 174.990 0.087 0.000 1.241 126 C CA 0.728 59.825 59.018 0.132 0.000 1.721 126 C CB -0.380 27.421 27.740 0.102 0.000 2.043 126 C HN 0.571 nan 8.230 nan 0.000 0.472 127 E N 0.596 120.834 120.200 0.064 0.000 2.106 127 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 127 E C 2.340 178.960 176.600 0.034 0.000 0.984 127 E CA 0.898 57.318 56.400 0.033 0.000 0.806 127 E CB -0.442 29.264 29.700 0.009 0.000 0.750 127 E HN 0.562 nan 8.360 nan 0.000 0.458 128 R N 0.347 120.873 120.500 0.043 0.000 2.148 128 R HA 0.046 4.386 4.340 -0.001 0.000 0.223 128 R C 2.464 178.801 176.300 0.062 0.000 1.088 128 R CA 0.410 56.535 56.100 0.042 0.000 0.985 128 R CB -0.541 29.776 30.300 0.028 0.000 0.880 128 R HN 0.275 nan 8.270 nan 0.000 0.451 129 I N 1.002 121.622 120.570 0.084 0.000 2.315 129 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 129 I C 2.091 178.238 176.117 0.049 0.000 1.117 129 I CA 1.377 62.723 61.300 0.076 0.000 1.404 129 I CB -0.096 37.957 38.000 0.088 0.000 1.071 129 I HN 0.113 nan 8.210 nan 0.000 0.419 130 K N 0.906 121.331 120.400 0.042 0.000 2.031 130 K HA -0.024 4.295 4.320 -0.001 0.000 0.205 130 K C 2.242 178.856 176.600 0.024 0.000 1.049 130 K CA 1.376 57.681 56.287 0.029 0.000 0.939 130 K CB -0.302 32.212 32.500 0.024 0.000 0.717 130 K HN 0.228 nan 8.250 nan 0.000 0.438 131 A N 1.387 124.220 122.820 0.023 0.000 2.070 131 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 131 A C 1.862 179.459 177.584 0.022 0.000 1.159 131 A CA 1.912 53.959 52.037 0.016 0.000 0.656 131 A CB -0.534 18.472 19.000 0.009 0.000 0.800 131 A HN 0.474 nan 8.150 nan 0.000 0.453 132 T N -5.118 109.454 114.554 0.030 0.000 3.231 132 T HA 0.229 4.579 4.350 -0.001 0.000 0.292 132 T C 0.291 175.010 174.700 0.031 0.000 1.001 132 T CA 0.250 62.370 62.100 0.033 0.000 0.920 132 T CB -0.616 68.277 68.868 0.041 0.000 1.140 132 T HN 0.466 nan 8.240 nan 0.000 0.525 133 N N 1.297 120.014 118.700 0.027 0.000 2.727 133 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 133 N C 1.051 176.577 175.510 0.026 0.000 1.048 133 N CA 0.901 53.965 53.050 0.023 0.000 0.714 133 N CB -1.373 37.125 38.487 0.019 0.000 0.959 133 N HN 1.132 nan 8.380 nan 0.000 0.544 134 G N -0.709 108.112 108.800 0.034 0.000 2.179 134 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 134 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 134 G C 0.854 175.778 174.900 0.040 0.000 0.977 134 G CA 0.920 46.042 45.100 0.036 0.000 0.641 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 K N -0.039 120.386 120.400 0.042 0.000 2.103 135 K HA 0.081 4.401 4.320 -0.001 0.000 0.204 135 K C 0.642 177.279 176.600 0.061 0.000 1.052 135 K CA 0.903 57.215 56.287 0.043 0.000 0.945 135 K CB 0.007 32.531 32.500 0.039 0.000 0.722 135 K HN 0.397 nan 8.250 nan 0.000 0.443 136 D N 0.047 120.492 120.400 0.075 0.000 2.341 136 D HA 0.121 4.760 4.640 -0.001 0.000 0.245 136 D C 0.764 177.150 176.300 0.144 0.000 1.106 136 D CA 0.243 54.302 54.000 0.098 0.000 0.905 136 D CB 1.009 41.860 40.800 0.084 0.000 1.202 136 D HN -0.035 nan 8.370 nan 0.000 0.426 137 R N 0.385 120.994 120.500 0.181 0.000 2.551 137 R HA 0.188 4.528 4.340 -0.001 0.000 0.316 137 R C -0.824 175.704 176.300 0.380 0.000 0.934 137 R CA -0.008 56.232 56.100 0.232 0.000 1.117 137 R CB 1.149 31.545 30.300 0.160 0.000 1.626 137 R HN 0.173 nan 8.270 nan 0.000 0.513 138 V N 2.776 122.872 119.914 0.303 0.000 2.577 138 V HA 0.442 4.562 4.120 -0.001 0.000 0.303 138 V C -0.609 175.568 176.094 0.138 0.000 1.042 138 V CA -0.756 61.727 62.300 0.305 0.000 0.872 138 V CB 2.773 34.738 31.823 0.237 0.000 0.998 138 V HN -0.000 nan 8.190 nan 0.000 0.423 139 I N 5.226 125.886 120.570 0.149 0.000 2.378 139 I HA 0.540 4.710 4.170 -0.001 0.000 0.291 139 I C -0.280 175.964 176.117 0.211 0.000 0.992 139 I CA -0.321 61.014 61.300 0.059 0.000 1.154 139 I CB 1.646 39.593 38.000 -0.089 0.000 1.315 139 I HN 0.665 nan 8.210 nan 0.000 0.448 140 M N 6.727 126.366 119.600 0.064 0.000 2.326 140 M HA 0.405 4.884 4.480 -0.001 0.000 0.306 140 M C -1.711 174.448 176.300 -0.235 0.000 1.054 140 M CA -0.534 54.804 55.300 0.064 0.000 0.922 140 M CB 2.166 34.826 32.600 0.099 0.000 1.632 140 M HN 0.640 nan 8.290 nan 0.000 0.436 141 H N 3.879 122.685 119.070 -0.439 0.000 2.609 141 H HA 0.693 5.249 4.556 -0.001 0.000 0.344 141 H C -1.998 173.075 175.328 -0.425 0.000 1.040 141 H CA -0.484 55.010 56.048 -0.924 0.000 1.216 141 H CB 1.389 30.155 29.762 -1.659 0.000 1.529 141 H HN 0.828 nan 8.280 nan 0.000 0.519 142 C N 3.487 122.365 119.300 -0.704 0.000 2.994 142 C HA 0.297 4.757 4.460 -0.001 0.000 0.304 142 C C -0.248 174.490 174.990 -0.420 0.000 1.273 142 C CA -0.790 57.910 59.018 -0.530 0.000 1.537 142 C CB 1.659 29.235 27.740 -0.272 0.000 2.001 142 C HN 0.971 nan 8.230 nan 0.000 0.471 143 H N 0.950 119.789 119.070 -0.385 0.000 2.652 143 H HA 0.402 4.958 4.556 -0.001 0.000 0.233 143 H C 0.429 175.630 175.328 -0.212 0.000 1.762 143 H CA -0.269 55.657 56.048 -0.202 0.000 1.285 143 H CB 0.280 29.990 29.762 -0.086 0.000 1.668 143 H HN 0.751 nan 8.280 nan 0.000 0.550 144 A N 2.111 124.728 122.820 -0.338 0.000 2.404 144 A HA 0.069 4.389 4.320 -0.001 0.000 0.273 144 A C 1.436 178.882 177.584 -0.231 0.000 1.144 144 A CA -0.430 51.182 52.037 -0.709 0.000 0.806 144 A CB 0.299 18.709 19.000 -0.983 0.000 1.080 144 A HN 0.620 nan 8.150 nan 0.000 0.509 145 T N 2.245 116.780 114.554 -0.031 0.000 2.708 145 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 145 T C 1.701 176.441 174.700 0.066 0.000 1.037 145 T CA 1.814 63.959 62.100 0.074 0.000 1.146 145 T CB -0.225 68.725 68.868 0.135 0.000 0.865 145 T HN 0.747 nan 8.240 nan 0.000 0.435 146 N N 0.944 119.675 118.700 0.052 0.000 2.270 146 N HA 0.020 4.760 4.740 -0.001 0.000 0.181 146 N C 1.674 177.240 175.510 0.092 0.000 1.016 146 N CA 0.538 53.629 53.050 0.070 0.000 0.870 146 N CB -0.235 38.286 38.487 0.055 0.000 0.979 146 N HN 0.156 nan 8.380 nan 0.000 0.431 147 L N 1.701 122.949 121.223 0.041 0.000 2.046 147 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 147 L C 2.207 179.158 176.870 0.135 0.000 1.077 147 L CA 1.060 55.947 54.840 0.078 0.000 0.747 147 L CB -0.888 41.123 42.059 -0.081 0.000 0.896 147 L HN 0.091 nan 8.230 nan 0.000 0.432 148 I N -0.930 119.703 120.570 0.105 0.000 2.226 148 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 148 I C 2.559 178.920 176.117 0.406 0.000 1.100 148 I CA 1.195 62.616 61.300 0.201 0.000 1.374 148 I CB -0.492 37.628 38.000 0.201 0.000 1.057 148 I HN 0.221 nan 8.210 nan 0.000 0.413 149 A N 0.910 123.936 122.820 0.343 0.000 1.883 149 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 149 A C 2.280 180.113 177.584 0.415 0.000 1.186 149 A CA 1.489 53.742 52.037 0.360 0.000 0.624 149 A CB -0.926 18.179 19.000 0.175 0.000 0.822 149 A HN 0.411 nan 8.150 nan 0.000 0.444 150 L N 0.223 121.635 121.223 0.314 0.000 2.275 150 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 150 L C 2.698 179.766 176.870 0.330 0.000 1.119 150 L CA 1.549 56.546 54.840 0.262 0.000 0.790 150 L CB -0.801 41.351 42.059 0.155 0.000 0.919 150 L HN 0.671 nan 8.230 nan 0.000 0.443 151 T N -4.313 110.474 114.554 0.389 0.000 3.113 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.263 151 T C 1.219 176.033 174.700 0.189 0.000 1.143 151 T CA 0.750 62.986 62.100 0.226 0.000 1.090 151 T CB -0.369 68.410 68.868 -0.148 0.000 0.922 151 T HN 0.299 nan 8.240 nan 0.000 0.521 152 Y N -0.501 120.005 120.300 0.342 0.000 2.457 152 Y HA 0.540 5.090 4.550 -0.001 0.000 0.263 152 Y C 2.015 178.012 175.900 0.162 0.000 1.164 152 Y CA -0.503 57.785 58.100 0.312 0.000 1.274 152 Y CB 0.535 39.111 38.460 0.194 0.000 1.097 152 Y HN 0.161 nan 8.280 nan 0.000 0.523 153 V N -1.269 118.793 119.914 0.248 0.000 3.229 153 V HA 0.166 4.285 4.120 -0.001 0.000 0.239 153 V C 0.354 176.446 176.094 -0.002 0.000 1.390 153 V CA 0.047 62.410 62.300 0.105 0.000 1.231 153 V CB 0.616 32.501 31.823 0.103 0.000 1.025 153 V HN -0.034 nan 8.190 nan 0.000 0.461 154 L N 0.946 122.161 121.223 -0.014 0.000 2.399 154 L HA 0.432 4.772 4.340 -0.001 0.000 0.265 154 L C 0.401 177.275 176.870 0.007 0.000 1.089 154 L CA -0.163 54.609 54.840 -0.114 0.000 0.802 154 L CB 1.082 42.903 42.059 -0.397 0.000 1.180 154 L HN 0.217 nan 8.230 nan 0.000 0.454 155 E N 1.391 121.585 120.200 -0.010 0.000 2.324 155 E HA -0.009 4.340 4.350 -0.001 0.000 0.271 155 E C -0.435 176.230 176.600 0.109 0.000 1.028 155 E CA -0.109 56.312 56.400 0.035 0.000 0.890 155 E CB 0.330 30.034 29.700 0.007 0.000 1.004 155 E HN 0.482 nan 8.360 nan 0.000 0.431 156 N N 4.607 123.368 118.700 0.103 0.000 3.050 156 N HA 0.028 4.768 4.740 -0.001 0.000 0.289 156 N C -1.285 174.244 175.510 0.032 0.000 1.209 156 N CA -0.102 53.001 53.050 0.088 0.000 1.154 156 N CB 0.275 38.755 38.487 -0.012 0.000 1.444 156 N HN 0.394 nan 8.380 nan 0.000 0.529 157 D N -0.313 120.119 120.400 0.054 0.000 2.425 157 D HA 0.176 4.815 4.640 -0.001 0.000 0.240 157 D C 0.967 177.274 176.300 0.013 0.000 1.080 157 D CA -0.562 53.448 54.000 0.017 0.000 0.836 157 D CB 1.144 41.955 40.800 0.017 0.000 1.125 157 D HN -0.027 nan 8.370 nan 0.000 0.525 158 T N 2.332 116.858 114.554 -0.047 0.000 2.649 158 T HA -0.290 4.060 4.350 -0.001 0.000 0.268 158 T C 1.771 176.420 174.700 -0.086 0.000 1.036 158 T CA 1.996 64.032 62.100 -0.107 0.000 1.157 158 T CB -0.222 68.575 68.868 -0.119 0.000 0.861 158 T HN 0.598 nan 8.240 nan 0.000 0.445 159 A N 0.774 123.563 122.820 -0.051 0.000 1.897 159 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 159 A C 2.670 180.205 177.584 -0.081 0.000 1.181 159 A CA 1.649 53.644 52.037 -0.071 0.000 0.620 159 A CB -0.924 18.061 19.000 -0.026 0.000 0.821 159 A HN 0.500 nan 8.150 nan 0.000 0.443 160 V N -2.811 117.085 119.914 -0.030 0.000 2.427 160 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 160 V C 2.131 178.207 176.094 -0.031 0.000 1.051 160 V CA 2.233 64.514 62.300 -0.032 0.000 1.048 160 V CB -0.835 30.974 31.823 -0.022 0.000 0.666 160 V HN 0.360 nan 8.190 nan 0.000 0.456 161 F N 2.079 121.957 119.950 -0.120 0.000 2.146 161 F HA -0.012 4.515 4.527 -0.001 0.000 0.298 161 F C 2.517 178.210 175.800 -0.178 0.000 1.096 161 F CA 2.244 60.174 58.000 -0.115 0.000 1.275 161 F CB -0.800 38.126 39.000 -0.124 0.000 1.008 161 F HN 0.169 nan 8.300 nan 0.000 0.480 162 T N 0.068 114.613 114.554 -0.015 0.000 2.652 162 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 162 T C 2.007 176.350 174.700 -0.595 0.000 1.039 162 T CA 1.871 63.771 62.100 -0.332 0.000 1.153 162 T CB -0.308 68.249 68.868 -0.520 0.000 0.863 162 T HN 0.065 nan 8.240 nan 0.000 0.428 163 R N 1.238 121.460 120.500 -0.462 0.000 2.091 163 R HA -0.078 4.261 4.340 -0.001 0.000 0.238 163 R C 2.434 178.700 176.300 -0.057 0.000 1.136 163 R CA 1.516 57.453 56.100 -0.272 0.000 0.959 163 R CB -0.692 29.545 30.300 -0.104 0.000 0.856 163 R HN 0.279 nan 8.270 nan 0.000 0.437 164 Q N 0.501 120.270 119.800 -0.052 0.000 2.077 164 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 164 Q C 2.274 178.303 176.000 0.048 0.000 0.989 164 Q CA 1.951 57.753 55.803 -0.001 0.000 0.853 164 Q CB -0.465 28.236 28.738 -0.062 0.000 0.907 164 Q HN 0.437 nan 8.270 nan 0.000 0.418 165 L N -1.243 120.028 121.223 0.081 0.000 2.083 165 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 165 L C 2.362 179.410 176.870 0.297 0.000 1.083 165 L CA 0.975 55.955 54.840 0.234 0.000 0.752 165 L CB -0.598 41.718 42.059 0.430 0.000 0.899 165 L HN 0.275 nan 8.230 nan 0.000 0.433 166 W N 0.924 122.270 121.300 0.077 0.000 2.358 166 W HA -0.132 4.528 4.660 -0.001 0.000 0.303 166 W C 2.550 179.046 176.519 -0.039 0.000 1.208 166 W CA 0.717 58.029 57.345 -0.055 0.000 1.274 166 W CB -0.791 28.639 29.460 -0.050 0.000 1.138 166 W HN 0.262 nan 8.180 nan 0.000 0.515 167 E N -0.950 119.387 120.200 0.229 0.000 2.150 167 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 167 E C 2.389 179.032 176.600 0.071 0.000 0.985 167 E CA 1.203 57.677 56.400 0.124 0.000 0.814 167 E CB -0.657 29.104 29.700 0.101 0.000 0.752 167 E HN 0.236 nan 8.360 nan 0.000 0.466 168 G N 0.041 108.881 108.800 0.067 0.000 2.598 168 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.215 168 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.215 168 G C 0.392 175.311 174.900 0.031 0.000 1.131 168 G CA 0.181 45.295 45.100 0.023 0.000 0.785 168 G HN 0.035 nan 8.290 nan 0.000 0.539 169 S N -1.759 113.967 115.700 0.044 0.000 2.592 169 S HA 0.295 4.765 4.470 -0.001 0.000 0.275 169 S C 0.717 175.304 174.600 -0.022 0.000 1.169 169 S CA -0.578 57.632 58.200 0.016 0.000 0.958 169 S CB 1.559 64.777 63.200 0.031 0.000 1.095 169 S HN 0.056 nan 8.310 nan 0.000 0.471 170 T N 2.112 116.640 114.554 -0.043 0.000 2.778 170 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 170 T C 1.187 175.778 174.700 -0.182 0.000 1.050 170 T CA 1.535 63.583 62.100 -0.087 0.000 1.137 170 T CB -0.111 68.714 68.868 -0.072 0.000 0.860 170 T HN 0.609 nan 8.240 nan 0.000 0.468 171 E N -0.487 119.600 120.200 -0.188 0.000 2.489 171 E HA 0.097 4.447 4.350 -0.001 0.000 0.193 171 E C 1.835 178.237 176.600 -0.330 0.000 1.057 171 E CA -0.285 55.942 56.400 -0.290 0.000 0.866 171 E CB -0.118 29.444 29.700 -0.229 0.000 0.916 171 E HN 0.446 nan 8.360 nan 0.000 0.500 172 C N 0.774 119.881 119.300 -0.321 0.000 2.432 172 C HA -0.107 4.353 4.460 -0.001 0.000 0.277 172 C C 2.417 176.866 174.990 -0.902 0.000 1.249 172 C CA 0.280 58.962 59.018 -0.560 0.000 1.725 172 C CB -0.682 26.844 27.740 -0.356 0.000 2.028 172 C HN 0.514 nan 8.230 nan 0.000 0.477 173 L N 1.287 122.000 121.223 -0.850 0.000 2.081 173 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 173 L C 2.320 178.777 176.870 -0.687 0.000 1.080 173 L CA 2.131 56.237 54.840 -1.222 0.000 0.754 173 L CB -1.327 39.998 42.059 -1.225 0.000 0.893 173 L HN 0.249 nan 8.230 nan 0.000 0.433 174 V N -0.681 118.907 119.914 -0.543 0.000 2.379 174 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 174 V C 2.709 178.656 176.094 -0.245 0.000 1.044 174 V CA 1.398 63.459 62.300 -0.399 0.000 1.036 174 V CB -0.288 31.173 31.823 -0.602 0.000 0.664 174 V HN 0.317 nan 8.190 nan 0.000 0.453 175 V N -0.087 119.675 119.914 -0.254 0.000 2.346 175 V HA -0.053 4.066 4.120 -0.001 0.000 0.244 175 V C 1.145 177.299 176.094 0.101 0.000 1.037 175 V CA 1.567 63.831 62.300 -0.059 0.000 1.029 175 V CB -0.487 31.343 31.823 0.012 0.000 0.663 175 V HN 0.697 nan 8.190 nan 0.000 0.454 176 F N -0.613 119.386 119.950 0.081 0.000 2.531 176 F HA 0.557 5.083 4.527 -0.001 0.000 0.333 176 F C -1.864 174.106 175.800 0.283 0.000 1.292 176 F CA -2.749 55.352 58.000 0.168 0.000 1.184 176 F CB 0.132 39.240 39.000 0.181 0.000 1.426 176 F HN -0.025 nan 8.300 nan 0.000 0.559 177 P HA -0.143 nan 4.420 nan 0.000 0.220 177 P C 0.500 178.047 177.300 0.412 0.000 1.148 177 P CA 1.259 64.434 63.100 0.125 0.000 0.803 177 P CB 0.370 32.066 31.700 -0.007 0.000 0.782 178 D N -0.359 120.270 120.400 0.381 0.000 2.363 178 D HA 0.113 4.752 4.640 -0.001 0.000 0.220 178 D C 1.495 178.122 176.300 0.545 0.000 0.994 178 D CA 1.073 55.301 54.000 0.381 0.000 0.890 178 D CB -0.192 40.755 40.800 0.245 0.000 0.906 178 D HN 0.184 nan 8.370 nan 0.000 0.530 179 G N 0.381 109.543 108.800 0.605 0.000 2.698 179 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.233 179 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.233 179 G C -0.440 174.484 174.900 0.040 0.000 1.352 179 G CA -0.185 45.131 45.100 0.361 0.000 0.879 179 G HN 0.585 nan 8.290 nan 0.000 0.567 180 V N 0.528 120.259 119.914 -0.304 0.000 2.443 180 V HA 0.790 4.909 4.120 -0.001 0.000 0.293 180 V C 0.766 176.457 176.094 -0.673 0.000 1.021 180 V CA 0.715 62.726 62.300 -0.481 0.000 0.848 180 V CB 1.074 32.612 31.823 -0.473 0.000 0.998 180 V HN 2.322 nan 8.190 nan 0.000 0.424 181 G N 6.678 114.992 108.800 -0.809 0.000 2.365 181 G HA2 0.503 4.463 3.960 -0.001 0.000 0.249 181 G HA3 0.503 4.463 3.960 -0.001 0.000 0.249 181 G C -0.401 174.308 174.900 -0.319 0.000 1.288 181 G CA -0.411 44.375 45.100 -0.523 0.000 0.887 181 G HN 0.873 nan 8.290 nan 0.000 0.524 182 I N 1.917 122.331 120.570 -0.260 0.000 2.412 182 I HA 0.324 4.493 4.170 -0.001 0.000 0.296 182 I C 0.183 176.203 176.117 -0.162 0.000 0.987 182 I CA -0.603 60.551 61.300 -0.244 0.000 1.180 182 I CB 1.772 39.610 38.000 -0.271 0.000 1.340 182 I HN 0.136 nan 8.210 nan 0.000 0.455 183 L N 6.402 127.531 121.223 -0.156 0.000 2.387 183 L HA 0.529 4.869 4.340 -0.001 0.000 0.266 183 L C -2.133 174.633 176.870 -0.173 0.000 1.059 183 L CA -1.811 52.930 54.840 -0.165 0.000 0.801 183 L CB 1.322 43.242 42.059 -0.232 0.000 1.223 183 L HN 0.298 nan 8.230 nan 0.000 0.456 184 P HA -0.066 nan 4.420 nan 0.000 0.272 184 P C -0.861 176.375 177.300 -0.107 0.000 1.230 184 P CA -0.418 62.635 63.100 -0.079 0.000 0.788 184 P CB 0.359 32.039 31.700 -0.032 0.000 0.949 185 W N 3.198 124.405 121.300 -0.155 0.000 2.314 185 W HA 0.127 4.787 4.660 -0.001 0.000 0.339 185 W C -0.490 175.936 176.519 -0.155 0.000 1.293 185 W CA 0.819 58.093 57.345 -0.118 0.000 1.288 185 W CB 0.041 29.558 29.460 0.095 0.000 1.186 185 W HN 0.224 nan 8.180 nan 0.000 0.566 186 M N 5.385 124.355 119.600 -1.050 0.000 2.520 186 M HA 0.206 4.686 4.480 -0.001 0.000 0.283 186 M C -0.796 174.567 176.300 -1.562 0.000 1.237 186 M CA -1.276 53.457 55.300 -0.945 0.000 0.885 186 M CB 1.712 33.897 32.600 -0.691 0.000 1.727 186 M HN -0.064 nan 8.290 nan 0.000 0.468 187 V N 3.927 123.302 119.914 -0.898 0.000 2.540 187 V HA 0.132 4.252 4.120 -0.001 0.000 0.297 187 V C -1.913 173.872 176.094 -0.515 0.000 1.024 187 V CA -0.591 61.372 62.300 -0.561 0.000 1.105 187 V CB -0.166 31.579 31.823 -0.130 0.000 0.938 187 V HN 0.587 nan 8.190 nan 0.000 0.482 188 P HA 0.351 nan 4.420 nan 0.000 0.279 188 P C 0.569 177.850 177.300 -0.032 0.000 1.252 188 P CA 0.392 63.369 63.100 -0.206 0.000 0.811 188 P CB 1.283 33.082 31.700 0.164 0.000 1.035 189 G N -0.125 108.697 108.800 0.037 0.000 2.132 189 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.228 189 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.228 189 G C 0.162 175.072 174.900 0.017 0.000 1.000 189 G CA 0.347 45.495 45.100 0.081 0.000 0.693 189 G HN 0.917 nan 8.290 nan 0.000 0.515 190 T N -3.642 110.886 114.554 -0.043 0.000 2.940 190 T HA 0.666 5.015 4.350 -0.001 0.000 0.288 190 T C 0.564 175.226 174.700 -0.063 0.000 1.045 190 T CA 0.209 62.272 62.100 -0.061 0.000 1.018 190 T CB 2.059 70.865 68.868 -0.105 0.000 1.151 190 T HN -0.176 nan 8.240 nan 0.000 0.529 191 D N 0.155 120.523 120.400 -0.052 0.000 2.194 191 D HA 0.178 4.818 4.640 -0.001 0.000 0.204 191 D C 2.232 178.489 176.300 -0.072 0.000 0.964 191 D CA 1.280 55.255 54.000 -0.043 0.000 0.846 191 D CB -0.354 40.431 40.800 -0.025 0.000 0.962 191 D HN 0.691 nan 8.370 nan 0.000 0.490 192 A N 0.589 123.349 122.820 -0.099 0.000 1.855 192 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 192 A C 2.222 179.697 177.584 -0.182 0.000 1.191 192 A CA 0.773 52.736 52.037 -0.125 0.000 0.613 192 A CB -0.778 18.144 19.000 -0.130 0.000 0.829 192 A HN 0.283 nan 8.150 nan 0.000 0.442 193 I N -0.498 119.916 120.570 -0.260 0.000 2.394 193 I HA -0.151 4.019 4.170 -0.001 0.000 0.251 193 I C 2.293 178.248 176.117 -0.271 0.000 1.136 193 I CA 1.194 62.248 61.300 -0.409 0.000 1.425 193 I CB -0.288 37.292 38.000 -0.700 0.000 1.079 193 I HN 0.372 nan 8.210 nan 0.000 0.425 194 G N -0.339 108.370 108.800 -0.151 0.000 2.402 194 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.216 194 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.216 194 G C 1.487 176.327 174.900 -0.099 0.000 1.162 194 G CA 0.591 45.634 45.100 -0.095 0.000 0.777 194 G HN 0.350 nan 8.290 nan 0.000 0.539 195 Q N 0.221 119.968 119.800 -0.089 0.000 2.084 195 Q HA 0.125 4.465 4.340 -0.001 0.000 0.202 195 Q C 2.721 178.668 176.000 -0.090 0.000 0.978 195 Q CA 1.736 57.495 55.803 -0.072 0.000 0.844 195 Q CB -0.355 28.347 28.738 -0.059 0.000 0.898 195 Q HN 0.407 nan 8.270 nan 0.000 0.426 196 A N -0.981 121.764 122.820 -0.124 0.000 1.968 196 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 196 A C 2.183 179.696 177.584 -0.117 0.000 1.169 196 A CA 1.665 53.626 52.037 -0.126 0.000 0.638 196 A CB -0.726 18.170 19.000 -0.172 0.000 0.812 196 A HN 0.425 nan 8.150 nan 0.000 0.446 197 T N 0.424 114.896 114.554 -0.136 0.000 2.708 197 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 197 T C 2.258 176.872 174.700 -0.144 0.000 1.037 197 T CA 1.604 63.612 62.100 -0.153 0.000 1.146 197 T CB -0.465 68.233 68.868 -0.283 0.000 0.865 197 T HN 0.578 nan 8.240 nan 0.000 0.435 198 A N 1.216 123.964 122.820 -0.121 0.000 1.940 198 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 198 A C 2.302 179.854 177.584 -0.052 0.000 1.176 198 A CA 1.468 53.460 52.037 -0.075 0.000 0.631 198 A CB -0.605 18.369 19.000 -0.043 0.000 0.814 198 A HN 0.512 nan 8.150 nan 0.000 0.446 199 Q N -1.016 118.752 119.800 -0.053 0.000 2.079 199 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 199 Q C 1.883 177.863 176.000 -0.034 0.000 0.974 199 Q CA 1.260 57.039 55.803 -0.040 0.000 0.840 199 Q CB -0.122 28.590 28.738 -0.043 0.000 0.898 199 Q HN 0.568 nan 8.270 nan 0.000 0.430 200 E N 0.151 120.336 120.200 -0.026 0.000 2.204 200 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 200 E C 1.800 178.413 176.600 0.022 0.000 0.989 200 E CA 0.683 57.100 56.400 0.029 0.000 0.824 200 E CB -0.010 29.721 29.700 0.053 0.000 0.756 200 E HN 0.330 nan 8.360 nan 0.000 0.477 201 M N 0.366 119.954 119.600 -0.021 0.000 2.446 201 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 201 M C 1.763 178.045 176.300 -0.029 0.000 1.066 201 M CA 1.070 56.356 55.300 -0.022 0.000 1.087 201 M CB -0.632 31.942 32.600 -0.044 0.000 1.406 201 M HN 0.124 nan 8.290 nan 0.000 0.459 202 Q N -0.215 119.559 119.800 -0.044 0.000 2.291 202 Q HA -0.114 4.226 4.340 -0.001 0.000 0.205 202 Q C 1.503 177.444 176.000 -0.098 0.000 0.970 202 Q CA 0.862 56.633 55.803 -0.052 0.000 0.876 202 Q CB 0.268 28.977 28.738 -0.049 0.000 0.935 202 Q HN 0.331 nan 8.270 nan 0.000 0.455 203 K N -1.144 119.144 120.400 -0.186 0.000 2.464 203 K HA 0.190 4.510 4.320 -0.001 0.000 0.206 203 K C -0.022 176.239 176.600 -0.566 0.000 1.186 203 K CA 0.381 56.424 56.287 -0.406 0.000 0.990 203 K CB 1.206 33.359 32.500 -0.578 0.000 1.003 203 K HN 0.134 nan 8.250 nan 0.000 0.562 204 H N -0.829 118.246 119.070 0.008 0.000 3.012 204 H HA 0.146 4.702 4.556 -0.001 0.000 0.367 204 H C 0.534 175.862 175.328 -0.001 0.000 1.211 204 H CA -0.339 55.718 56.048 0.015 0.000 1.139 204 H CB 2.062 31.812 29.762 -0.020 0.000 1.838 204 H HN -0.089 nan 8.280 nan 0.000 0.550 205 S N 0.917 116.699 115.700 0.136 0.000 2.528 205 S HA 0.094 4.563 4.470 -0.001 0.000 0.219 205 S C 0.499 175.103 174.600 0.007 0.000 0.985 205 S CA 0.038 58.278 58.200 0.068 0.000 0.914 205 S CB 0.265 63.520 63.200 0.090 0.000 0.776 205 S HN 0.171 nan 8.310 nan 0.000 0.526 206 L N 2.132 123.334 121.223 -0.034 0.000 2.346 206 L HA 0.689 5.029 4.340 -0.001 0.000 0.274 206 L C -0.793 175.983 176.870 -0.156 0.000 1.007 206 L CA -0.994 53.755 54.840 -0.151 0.000 0.818 206 L CB 1.823 43.690 42.059 -0.321 0.000 1.284 206 L HN 0.054 nan 8.230 nan 0.000 0.424 207 V N 4.336 124.148 119.914 -0.170 0.000 2.623 207 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 207 V C -0.134 175.836 176.094 -0.207 0.000 1.054 207 V CA -0.653 61.541 62.300 -0.176 0.000 0.882 207 V CB 2.353 34.094 31.823 -0.136 0.000 1.002 207 V HN 0.507 nan 8.190 nan 0.000 0.424 208 L N 3.466 124.551 121.223 -0.230 0.000 2.334 208 L HA 0.490 4.830 4.340 -0.001 0.000 0.277 208 L C -1.129 175.751 176.870 0.016 0.000 1.075 208 L CA -0.204 54.500 54.840 -0.227 0.000 0.804 208 L CB 1.405 43.190 42.059 -0.457 0.000 1.174 208 L HN 0.600 nan 8.230 nan 0.000 0.438 209 W N 4.109 125.238 121.300 -0.285 0.000 2.338 209 W HA 0.389 5.048 4.660 -0.001 0.000 0.315 209 W C -2.203 174.146 176.519 -0.285 0.000 1.005 209 W CA -2.962 54.202 57.345 -0.301 0.000 1.380 209 W CB 0.607 29.860 29.460 -0.345 0.000 1.235 209 W HN 0.160 nan 8.180 nan 0.000 0.409 210 P HA 0.039 nan 4.420 nan 0.000 0.267 210 P C -0.048 176.962 177.300 -0.483 0.000 1.200 210 P CA 0.355 63.061 63.100 -0.656 0.000 0.772 210 P CB 0.234 31.208 31.700 -1.210 0.000 0.855 211 F N -1.944 117.979 119.950 -0.044 0.000 3.034 211 F HA -0.297 4.229 4.527 -0.001 0.000 0.286 211 F C 1.016 176.961 175.800 0.241 0.000 0.804 211 F CA 1.026 59.015 58.000 -0.018 0.000 1.161 211 F CB -2.339 36.630 39.000 -0.052 0.000 1.317 211 F HN 0.599 nan 8.300 nan 0.000 0.453 212 H N -1.604 117.562 119.070 0.160 0.000 2.460 212 H HA 0.575 5.130 4.556 -0.001 0.000 0.140 212 H C 1.207 176.499 175.328 -0.061 0.000 1.101 212 H CA 0.329 56.428 56.048 0.085 0.000 1.101 212 H CB 1.209 31.113 29.762 0.236 0.000 0.893 212 H HN 0.211 nan 8.280 nan 0.000 0.286 213 G N 0.710 109.674 108.800 0.274 0.000 2.435 213 G HA2 0.376 4.336 3.960 -0.001 0.000 0.296 213 G HA3 0.376 4.336 3.960 -0.001 0.000 0.296 213 G C -1.986 172.889 174.900 -0.040 0.000 1.240 213 G CA 0.127 45.285 45.100 0.097 0.000 0.872 213 G HN 0.343 nan 8.290 nan 0.000 0.480 214 V N -0.629 119.197 119.914 -0.147 0.000 3.001 214 V HA 0.909 5.028 4.120 -0.001 0.000 0.314 214 V C -1.635 174.305 176.094 -0.256 0.000 1.099 214 V CA -0.951 61.205 62.300 -0.239 0.000 0.989 214 V CB 1.989 33.621 31.823 -0.320 0.000 1.040 214 V HN 0.656 nan 8.190 nan 0.000 0.434 215 F N 2.186 121.875 119.950 -0.435 0.000 2.547 215 F HA 0.847 5.373 4.527 -0.001 0.000 0.316 215 F C 0.495 176.115 175.800 -0.300 0.000 1.121 215 F CA -0.102 57.649 58.000 -0.414 0.000 0.911 215 F CB 2.445 41.089 39.000 -0.594 0.000 1.179 215 F HN 0.664 nan 8.300 nan 0.000 0.443 216 G N 0.918 109.670 108.800 -0.080 0.000 2.563 216 G HA2 0.535 4.495 3.960 -0.001 0.000 0.302 216 G HA3 0.535 4.495 3.960 -0.001 0.000 0.302 216 G C -1.750 173.143 174.900 -0.011 0.000 1.301 216 G CA -0.769 44.296 45.100 -0.058 0.000 0.965 216 G HN 0.589 nan 8.290 nan 0.000 0.480 217 S N -0.917 114.786 115.700 0.005 0.000 2.532 217 S HA 0.913 5.382 4.470 -0.001 0.000 0.301 217 S C 0.070 174.703 174.600 0.055 0.000 1.083 217 S CA 0.062 58.272 58.200 0.018 0.000 1.025 217 S CB 1.592 64.790 63.200 -0.004 0.000 1.056 217 S HN 1.640 nan 8.310 nan 0.000 0.494 218 G N 2.381 111.229 108.800 0.080 0.000 2.673 218 G HA2 0.530 4.489 3.960 -0.001 0.000 0.292 218 G HA3 0.530 4.489 3.960 -0.001 0.000 0.292 218 G C -2.789 172.178 174.900 0.111 0.000 1.450 218 G CA -1.000 44.159 45.100 0.099 0.000 0.837 218 G HN 0.420 nan 8.290 nan 0.000 0.505 219 P HA 0.063 nan 4.420 nan 0.000 0.225 219 P C 0.691 178.052 177.300 0.102 0.000 1.156 219 P CA 1.158 64.312 63.100 0.090 0.000 0.787 219 P CB 0.360 32.099 31.700 0.066 0.000 0.802 220 T N -4.539 110.085 114.554 0.117 0.000 2.894 220 T HA 0.336 4.686 4.350 -0.001 0.000 0.309 220 T C 0.765 175.566 174.700 0.168 0.000 1.208 220 T CA -0.852 61.326 62.100 0.131 0.000 1.016 220 T CB 0.998 69.913 68.868 0.078 0.000 1.192 220 T HN -0.332 nan 8.240 nan 0.000 0.491 221 L N 1.488 122.832 121.223 0.202 0.000 1.991 221 L HA -0.110 4.229 4.340 -0.001 0.000 0.221 221 L C 2.311 179.304 176.870 0.205 0.000 1.079 221 L CA 2.089 57.054 54.840 0.209 0.000 0.778 221 L CB -1.548 40.632 42.059 0.202 0.000 0.893 221 L HN 0.820 nan 8.230 nan 0.000 0.437 222 D N -0.433 120.057 120.400 0.149 0.000 2.154 222 D HA -0.226 4.413 4.640 -0.001 0.000 0.190 222 D C 2.203 178.620 176.300 0.197 0.000 1.003 222 D CA 1.558 55.641 54.000 0.140 0.000 0.849 222 D CB -0.067 40.781 40.800 0.080 0.000 0.942 222 D HN 0.477 nan 8.370 nan 0.000 0.446 223 E N -0.473 119.822 120.200 0.159 0.000 2.106 223 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 223 E C 2.088 178.792 176.600 0.173 0.000 0.984 223 E CA 1.229 57.720 56.400 0.151 0.000 0.806 223 E CB 0.036 29.804 29.700 0.113 0.000 0.750 223 E HN 0.234 nan 8.360 nan 0.000 0.458 224 T N 0.992 115.656 114.554 0.183 0.000 2.643 224 T HA -0.188 4.161 4.350 -0.001 0.000 0.264 224 T C 1.547 176.370 174.700 0.205 0.000 1.045 224 T CA 1.173 63.377 62.100 0.172 0.000 1.155 224 T CB -0.564 68.406 68.868 0.169 0.000 0.863 224 T HN 0.178 nan 8.240 nan 0.000 0.420 225 F N 1.921 121.953 119.950 0.137 0.000 2.065 225 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 225 F C 2.491 178.404 175.800 0.187 0.000 1.112 225 F CA 1.644 59.755 58.000 0.185 0.000 1.212 225 F CB -0.678 38.431 39.000 0.181 0.000 0.975 225 F HN 0.221 nan 8.300 nan 0.000 0.476 226 G N 0.127 109.199 108.800 0.453 0.000 2.432 226 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 226 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 226 G C 1.503 176.525 174.900 0.204 0.000 1.135 226 G CA 0.882 46.181 45.100 0.332 0.000 0.767 226 G HN 0.436 nan 8.290 nan 0.000 0.550 227 L N 0.775 122.095 121.223 0.161 0.000 1.989 227 L HA -0.024 4.316 4.340 -0.001 0.000 0.211 227 L C 2.685 179.576 176.870 0.034 0.000 1.071 227 L CA 1.629 56.546 54.840 0.129 0.000 0.749 227 L CB -0.451 41.666 42.059 0.097 0.000 0.890 227 L HN 0.265 nan 8.230 nan 0.000 0.431 228 I N -0.501 120.025 120.570 -0.073 0.000 2.226 228 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 228 I C 2.175 178.165 176.117 -0.212 0.000 1.100 228 I CA 1.531 62.685 61.300 -0.243 0.000 1.374 228 I CB -0.513 37.251 38.000 -0.394 0.000 1.057 228 I HN 0.351 nan 8.210 nan 0.000 0.413 229 D N 0.519 120.889 120.400 -0.050 0.000 2.144 229 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 229 D C 2.111 178.505 176.300 0.157 0.000 0.984 229 D CA 1.450 55.551 54.000 0.169 0.000 0.834 229 D CB 0.055 41.039 40.800 0.306 0.000 0.955 229 D HN 0.173 nan 8.370 nan 0.000 0.465 230 T N -0.484 114.170 114.554 0.166 0.000 2.746 230 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 230 T C 1.909 176.768 174.700 0.265 0.000 1.039 230 T CA 1.529 63.761 62.100 0.219 0.000 1.142 230 T CB -0.426 68.605 68.868 0.272 0.000 0.866 230 T HN 0.238 nan 8.240 nan 0.000 0.444 231 A N 1.336 124.272 122.820 0.194 0.000 1.898 231 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 231 A C 2.232 179.838 177.584 0.036 0.000 1.181 231 A CA 1.788 53.874 52.037 0.082 0.000 0.620 231 A CB -0.487 18.300 19.000 -0.356 0.000 0.819 231 A HN 0.407 nan 8.150 nan 0.000 0.442 232 E N 0.324 120.499 120.200 -0.042 0.000 2.152 232 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 232 E C 1.893 178.534 176.600 0.068 0.000 0.983 232 E CA 1.546 57.919 56.400 -0.045 0.000 0.818 232 E CB -0.187 29.420 29.700 -0.155 0.000 0.758 232 E HN 0.454 nan 8.360 nan 0.000 0.467 233 K N 0.087 120.556 120.400 0.115 0.000 2.032 233 K HA -0.071 4.249 4.320 -0.001 0.000 0.209 233 K C 2.264 178.913 176.600 0.082 0.000 1.048 233 K CA 1.870 58.225 56.287 0.113 0.000 0.927 233 K CB -1.029 31.545 32.500 0.124 0.000 0.712 233 K HN 0.073 nan 8.250 nan 0.000 0.441 234 S N -0.533 115.229 115.700 0.103 0.000 2.368 234 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 234 S C 1.957 176.579 174.600 0.037 0.000 1.030 234 S CA 1.371 59.624 58.200 0.088 0.000 0.999 234 S CB -0.663 62.642 63.200 0.174 0.000 0.844 234 S HN 0.495 nan 8.310 nan 0.000 0.459 235 A N 0.756 123.606 122.820 0.050 0.000 1.978 235 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 235 A C 2.142 179.718 177.584 -0.014 0.000 1.170 235 A CA 1.881 53.930 52.037 0.021 0.000 0.636 235 A CB -0.791 18.242 19.000 0.055 0.000 0.810 235 A HN 0.739 nan 8.150 nan 0.000 0.448 236 Q N -0.296 119.512 119.800 0.013 0.000 2.083 236 Q HA -0.094 4.246 4.340 -0.001 0.000 0.198 236 Q C 1.993 177.975 176.000 -0.029 0.000 0.969 236 Q CA 1.669 57.479 55.803 0.012 0.000 0.838 236 Q CB -0.167 28.601 28.738 0.049 0.000 0.900 236 Q HN 0.417 nan 8.270 nan 0.000 0.436 237 V N 1.568 121.460 119.914 -0.036 0.000 2.255 237 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 237 V C 2.459 178.449 176.094 -0.174 0.000 1.051 237 V CA 1.787 64.044 62.300 -0.071 0.000 1.018 237 V CB -0.694 31.103 31.823 -0.044 0.000 0.641 237 V HN 0.400 nan 8.190 nan 0.000 0.445 238 L N -0.412 120.651 121.223 -0.266 0.000 2.012 238 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 238 L C 2.522 178.971 176.870 -0.701 0.000 1.073 238 L CA 1.349 55.813 54.840 -0.628 0.000 0.748 238 L CB -0.882 40.807 42.059 -0.616 0.000 0.891 238 L HN 0.209 nan 8.230 nan 0.000 0.431 239 V N 0.090 119.818 119.914 -0.310 0.000 2.282 239 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 239 V C 2.555 178.602 176.094 -0.079 0.000 1.057 239 V CA 2.020 64.250 62.300 -0.117 0.000 1.032 239 V CB -0.599 31.216 31.823 -0.013 0.000 0.645 239 V HN 0.442 nan 8.190 nan 0.000 0.447 240 K N -0.431 119.917 120.400 -0.086 0.000 2.032 240 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 240 K C 2.053 178.625 176.600 -0.046 0.000 1.048 240 K CA 1.694 57.953 56.287 -0.047 0.000 0.927 240 K CB -0.521 31.954 32.500 -0.042 0.000 0.712 240 K HN 0.340 nan 8.250 nan 0.000 0.441 241 V N 0.731 120.572 119.914 -0.122 0.000 2.343 241 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 241 V C 1.999 178.144 176.094 0.085 0.000 1.051 241 V CA 1.653 63.916 62.300 -0.061 0.000 1.036 241 V CB -0.615 31.133 31.823 -0.126 0.000 0.654 241 V HN 0.336 nan 8.190 nan 0.000 0.451 242 Y N -0.069 120.227 120.300 -0.006 0.000 2.242 242 Y HA -0.187 4.363 4.550 -0.001 0.000 0.291 242 Y C 2.808 178.705 175.900 -0.004 0.000 1.137 242 Y CA 0.784 58.879 58.100 -0.009 0.000 1.181 242 Y CB -0.221 38.230 38.460 -0.015 0.000 0.989 242 Y HN 0.220 nan 8.280 nan 0.000 0.527 243 S N 0.040 115.831 115.700 0.152 0.000 2.447 243 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 243 S C 1.555 176.191 174.600 0.059 0.000 1.006 243 S CA 0.955 59.205 58.200 0.084 0.000 0.957 243 S CB -0.186 63.046 63.200 0.053 0.000 0.773 243 S HN 0.421 nan 8.310 nan 0.000 0.507 244 M N 0.276 119.912 119.600 0.060 0.000 2.494 244 M HA 0.200 4.680 4.480 -0.001 0.000 0.232 244 M C 1.337 177.665 176.300 0.047 0.000 1.137 244 M CA 0.300 55.625 55.300 0.042 0.000 1.012 244 M CB 0.467 33.086 32.600 0.031 0.000 1.567 244 M HN 0.470 nan 8.290 nan 0.000 0.486 245 G N 0.358 109.196 108.800 0.063 0.000 2.184 245 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.206 245 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.206 245 G C 0.358 175.296 174.900 0.063 0.000 0.995 245 G CA -0.251 44.878 45.100 0.049 0.000 0.651 245 G HN 0.884 nan 8.290 nan 0.000 0.511 246 G N -0.959 107.910 108.800 0.115 0.000 2.603 246 G HA2 0.233 4.193 3.960 -0.001 0.000 0.686 246 G HA3 0.233 4.193 3.960 -0.001 0.000 0.686 246 G C -0.045 174.923 174.900 0.114 0.000 1.286 246 G CA -0.115 45.075 45.100 0.150 0.000 0.871 246 G HN 1.074 nan 8.290 nan 0.000 0.568 247 M N 0.714 120.390 119.600 0.126 0.000 2.238 247 M HA 0.227 4.707 4.480 -0.001 0.000 0.350 247 M C 1.607 177.938 176.300 0.051 0.000 1.321 247 M CA 0.365 55.714 55.300 0.082 0.000 1.097 247 M CB 0.925 33.579 32.600 0.090 0.000 1.713 247 M HN 0.618 nan 8.290 nan 0.000 0.455 248 K N 1.486 121.910 120.400 0.039 0.000 2.168 248 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 248 K C 0.388 177.004 176.600 0.027 0.000 1.049 248 K CA 0.817 57.121 56.287 0.029 0.000 0.974 248 K CB 0.523 33.038 32.500 0.024 0.000 0.792 248 K HN 0.680 nan 8.250 nan 0.000 0.463 249 Q N -0.404 119.413 119.800 0.028 0.000 2.456 249 Q HA 0.382 4.721 4.340 -0.001 0.000 0.284 249 Q C -0.839 175.180 176.000 0.031 0.000 1.061 249 Q CA -0.654 55.165 55.803 0.027 0.000 0.799 249 Q CB 2.359 31.110 28.738 0.021 0.000 1.445 249 Q HN -0.066 nan 8.270 nan 0.000 0.411 250 T N -0.518 114.055 114.554 0.033 0.000 2.665 250 T HA 0.554 4.904 4.350 -0.001 0.000 0.303 250 T C -1.011 173.711 174.700 0.036 0.000 1.334 250 T CA -0.710 61.412 62.100 0.037 0.000 1.011 250 T CB 1.099 69.996 68.868 0.049 0.000 1.573 250 T HN 0.550 nan 8.240 nan 0.000 0.492 251 I N 3.264 123.859 120.570 0.041 0.000 2.556 251 I HA 0.283 4.453 4.170 -0.001 0.000 0.284 251 I C 1.121 177.267 176.117 0.049 0.000 1.114 251 I CA -0.393 60.931 61.300 0.039 0.000 1.418 251 I CB 1.170 39.193 38.000 0.038 0.000 1.394 251 I HN 0.671 nan 8.210 nan 0.000 0.552 252 S N 6.102 121.826 115.700 0.040 0.000 2.632 252 S HA 0.283 4.753 4.470 -0.001 0.000 0.267 252 S C 1.138 175.770 174.600 0.053 0.000 1.276 252 S CA -0.703 57.524 58.200 0.044 0.000 0.998 252 S CB 1.633 64.853 63.200 0.034 0.000 0.953 252 S HN 0.750 nan 8.310 nan 0.000 0.547 253 R N 0.644 121.179 120.500 0.059 0.000 2.094 253 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 253 R C 2.162 178.490 176.300 0.047 0.000 1.137 253 R CA 2.158 58.298 56.100 0.067 0.000 0.943 253 R CB -0.610 29.727 30.300 0.063 0.000 0.850 253 R HN 0.937 nan 8.270 nan 0.000 0.433 254 E N -0.060 120.161 120.200 0.035 0.000 2.153 254 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 254 E C 1.661 178.271 176.600 0.017 0.000 0.988 254 E CA 1.319 57.733 56.400 0.024 0.000 0.811 254 E CB 0.133 29.845 29.700 0.020 0.000 0.746 254 E HN 0.493 nan 8.360 nan 0.000 0.466 255 E N 0.332 120.543 120.200 0.019 0.000 2.028 255 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 255 E C 2.287 178.885 176.600 -0.003 0.000 0.988 255 E CA 0.927 57.334 56.400 0.011 0.000 0.799 255 E CB -0.086 29.623 29.700 0.015 0.000 0.755 255 E HN 0.265 nan 8.360 nan 0.000 0.447 256 L N 0.849 122.072 121.223 -0.002 0.000 2.081 256 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 256 L C 2.476 179.305 176.870 -0.069 0.000 1.080 256 L CA 1.069 55.882 54.840 -0.045 0.000 0.754 256 L CB -0.417 41.653 42.059 0.018 0.000 0.893 256 L HN 0.198 nan 8.230 nan 0.000 0.433 257 I N -0.475 120.082 120.570 -0.021 0.000 2.202 257 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 257 I C 2.773 178.881 176.117 -0.015 0.000 1.091 257 I CA 1.123 62.413 61.300 -0.016 0.000 1.368 257 I CB -0.366 37.640 38.000 0.010 0.000 1.058 257 I HN 0.200 nan 8.210 nan 0.000 0.410 258 A N 0.490 123.308 122.820 -0.004 0.000 1.933 258 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 258 A C 2.233 179.830 177.584 0.022 0.000 1.175 258 A CA 1.517 53.557 52.037 0.005 0.000 0.628 258 A CB -0.763 18.242 19.000 0.009 0.000 0.814 258 A HN 0.395 nan 8.150 nan 0.000 0.444 259 L N -0.149 121.085 121.223 0.017 0.000 2.046 259 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 259 L C 2.354 179.281 176.870 0.094 0.000 1.077 259 L CA 2.275 57.155 54.840 0.066 0.000 0.747 259 L CB -0.826 41.208 42.059 -0.043 0.000 0.896 259 L HN 0.289 nan 8.230 nan 0.000 0.432 260 G N -1.399 107.388 108.800 -0.022 0.000 2.430 260 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 260 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 260 G C 1.694 176.606 174.900 0.020 0.000 1.146 260 G CA 0.427 45.505 45.100 -0.036 0.000 0.793 260 G HN 0.312 nan 8.290 nan 0.000 0.537 261 K N 0.092 120.497 120.400 0.008 0.000 2.009 261 K HA -0.053 4.267 4.320 -0.001 0.000 0.210 261 K C 2.712 179.304 176.600 -0.014 0.000 1.049 261 K CA 1.063 57.350 56.287 -0.001 0.000 0.929 261 K CB -0.128 32.367 32.500 -0.008 0.000 0.714 261 K HN 0.106 nan 8.250 nan 0.000 0.440 262 R N -0.652 119.838 120.500 -0.017 0.000 2.148 262 R HA -0.077 4.263 4.340 -0.001 0.000 0.227 262 R C 1.656 177.781 176.300 -0.292 0.000 1.103 262 R CA 1.148 57.163 56.100 -0.143 0.000 0.983 262 R CB -0.050 30.150 30.300 -0.166 0.000 0.874 262 R HN 0.131 nan 8.270 nan 0.000 0.451 263 F N -0.458 119.456 119.950 -0.059 0.000 2.765 263 F HA 0.256 4.783 4.527 -0.001 0.000 0.302 263 F C 1.348 177.119 175.800 -0.048 0.000 1.111 263 F CA 0.448 58.414 58.000 -0.057 0.000 1.359 263 F CB 0.568 39.524 39.000 -0.075 0.000 1.097 263 F HN 0.112 nan 8.300 nan 0.000 0.577 264 G N 1.404 110.232 108.800 0.048 0.000 2.272 264 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.280 264 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.280 264 G C -0.356 174.567 174.900 0.038 0.000 1.067 264 G CA 0.160 45.274 45.100 0.023 0.000 0.902 264 G HN 0.214 nan 8.290 nan 0.000 0.500 265 V N -0.368 119.569 119.914 0.037 0.000 2.715 265 V HA 0.797 4.917 4.120 -0.001 0.000 0.310 265 V C 0.523 176.613 176.094 -0.006 0.000 1.054 265 V CA 0.081 62.389 62.300 0.013 0.000 0.928 265 V CB 2.277 34.095 31.823 -0.008 0.000 1.007 265 V HN 0.368 nan 8.190 nan 0.000 0.437 266 T N 6.701 121.258 114.554 0.005 0.000 3.029 266 T HA 0.476 4.826 4.350 -0.001 0.000 0.346 266 T C -2.616 172.102 174.700 0.031 0.000 1.211 266 T CA -1.293 60.816 62.100 0.016 0.000 1.009 266 T CB 0.644 69.530 68.868 0.030 0.000 1.084 266 T HN 0.447 nan 8.240 nan 0.000 0.536 267 P HA 0.253 nan 4.420 nan 0.000 0.279 267 P C -0.229 177.218 177.300 0.245 0.000 1.239 267 P CA -0.922 62.191 63.100 0.021 0.000 0.789 267 P CB 0.466 32.011 31.700 -0.257 0.000 0.933 268 L N 2.778 124.285 121.223 0.473 0.000 2.737 268 L HA -0.010 4.329 4.340 -0.001 0.000 0.275 268 L C 1.518 178.576 176.870 0.313 0.000 1.179 268 L CA 0.519 55.584 54.840 0.376 0.000 0.970 268 L CB -0.694 41.594 42.059 0.382 0.000 1.268 268 L HN 0.591 nan 8.230 nan 0.000 0.485 269 A N 3.497 126.431 122.820 0.190 0.000 1.903 269 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 269 A C 2.126 179.790 177.584 0.133 0.000 1.191 269 A CA 2.342 54.465 52.037 0.144 0.000 0.638 269 A CB -0.998 18.058 19.000 0.094 0.000 0.823 269 A HN 1.013 nan 8.150 nan 0.000 0.451 270 S N -0.659 115.105 115.700 0.108 0.000 2.515 270 S HA 0.315 4.784 4.470 -0.001 0.000 0.231 270 S C 1.666 176.297 174.600 0.051 0.000 0.987 270 S CA 0.869 59.110 58.200 0.069 0.000 0.936 270 S CB -0.227 63.004 63.200 0.052 0.000 0.766 270 S HN 0.904 nan 8.310 nan 0.000 0.528 271 A N 1.218 124.071 122.820 0.055 0.000 2.218 271 A HA 0.457 4.776 4.320 -0.001 0.000 0.209 271 A C 1.267 178.942 177.584 0.151 0.000 1.168 271 A CA -0.111 51.914 52.037 -0.021 0.000 0.804 271 A CB -0.489 18.289 19.000 -0.370 0.000 0.834 271 A HN 0.524 nan 8.150 nan 0.000 0.482 272 L N -0.045 121.314 121.223 0.227 0.000 2.803 272 L HA 0.237 4.577 4.340 -0.001 0.000 0.241 272 L C 1.356 178.290 176.870 0.106 0.000 1.404 272 L CA 0.243 55.191 54.840 0.181 0.000 1.211 272 L CB -0.405 41.759 42.059 0.175 0.000 1.585 272 L HN 0.392 nan 8.230 nan 0.000 0.430 273 A N 0.036 122.906 122.820 0.083 0.000 1.852 273 A HA 0.564 4.884 4.320 -0.001 0.000 0.205 273 A C 0.230 177.849 177.584 0.058 0.000 1.757 273 A CA 0.292 52.364 52.037 0.059 0.000 1.088 273 A CB 1.134 20.159 19.000 0.042 0.000 1.079 273 A HN 0.245 nan 8.150 nan 0.000 0.524 274 L N 0.000 121.254 121.223 0.051 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.862 54.840 0.037 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502