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 1igc_1_L DATA FIRST_RESID 1 DATA SEQUENCE NIVMTQSPKS MSMSVGERVT LTcKASENVV TYVSWYQQKP EQSPKLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHcGQ GNSYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.518 175.510 0.013 0.000 1.280 1 N CA 0.000 53.064 53.050 0.023 0.000 0.885 1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 2 I N 1.191 121.763 120.570 0.003 0.000 2.752 2 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 2 I C 0.276 176.382 176.117 -0.019 0.000 1.188 2 I CA -0.126 61.168 61.300 -0.011 0.000 1.427 2 I CB 0.561 38.544 38.000 -0.029 0.000 1.365 2 I HN 0.144 nan 8.210 nan 0.000 0.585 3 V N 6.997 126.904 119.914 -0.011 0.000 2.407 3 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 3 V C 0.014 176.101 176.094 -0.012 0.000 1.018 3 V CA -0.658 61.638 62.300 -0.007 0.000 0.842 3 V CB 1.602 33.430 31.823 0.010 0.000 0.996 3 V HN 0.547 nan 8.190 nan 0.000 0.426 4 M N 3.772 123.354 119.600 -0.030 0.000 2.080 4 M HA 0.395 4.875 4.480 -0.000 0.000 0.350 4 M C -0.050 176.248 176.300 -0.004 0.000 1.173 4 M CA 0.008 55.281 55.300 -0.046 0.000 1.052 4 M CB 0.776 33.311 32.600 -0.108 0.000 1.577 4 M HN 0.452 nan 8.290 nan 0.000 0.455 5 T N 4.148 118.710 114.554 0.012 0.000 2.842 5 T HA 0.365 4.715 4.350 -0.000 0.000 0.308 5 T C -0.001 174.730 174.700 0.052 0.000 1.041 5 T CA -0.442 61.680 62.100 0.037 0.000 0.964 5 T CB 0.947 69.839 68.868 0.042 0.000 0.972 5 T HN 0.497 nan 8.240 nan 0.000 0.460 6 Q N 1.853 121.690 119.800 0.061 0.000 2.257 6 Q HA 0.630 4.970 4.340 -0.000 0.000 0.255 6 Q C -0.548 175.513 176.000 0.102 0.000 0.920 6 Q CA -0.469 55.392 55.803 0.095 0.000 0.927 6 Q CB 1.759 30.557 28.738 0.100 0.000 1.229 6 Q HN 0.510 nan 8.270 nan 0.000 0.433 7 S N 1.788 117.559 115.700 0.118 0.000 2.541 7 S HA 0.444 4.914 4.470 -0.000 0.000 0.280 7 S C -2.012 172.648 174.600 0.099 0.000 1.112 7 S CA -1.562 56.694 58.200 0.093 0.000 0.925 7 S CB 1.215 64.460 63.200 0.075 0.000 1.067 7 S HN 0.435 nan 8.310 nan 0.000 0.479 8 P HA 0.033 nan 4.420 nan 0.000 0.216 8 P C 0.635 177.971 177.300 0.059 0.000 1.153 8 P CA 1.141 64.274 63.100 0.054 0.000 0.844 8 P CB 0.185 31.907 31.700 0.036 0.000 0.787 9 K N -3.110 117.332 120.400 0.070 0.000 3.045 9 K HA -0.011 4.309 4.320 -0.000 0.000 0.356 9 K C -0.286 176.352 176.600 0.064 0.000 0.623 9 K CA 0.656 56.983 56.287 0.067 0.000 1.518 9 K CB -1.375 31.157 32.500 0.054 0.000 0.985 9 K HN 0.234 nan 8.250 nan 0.000 0.568 10 S N -0.521 115.212 115.700 0.055 0.000 2.552 10 S HA 0.821 5.291 4.470 -0.000 0.000 0.272 10 S C -1.532 173.093 174.600 0.043 0.000 1.150 10 S CA -0.227 58.006 58.200 0.054 0.000 0.849 10 S CB 1.595 64.823 63.200 0.047 0.000 1.113 10 S HN 0.322 nan 8.310 nan 0.000 0.458 11 M N 0.206 119.832 119.600 0.044 0.000 2.415 11 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 11 M C -1.701 174.623 176.300 0.040 0.000 1.107 11 M CA -0.633 54.685 55.300 0.029 0.000 0.927 11 M CB 1.579 34.183 32.600 0.007 0.000 1.808 11 M HN 0.292 nan 8.290 nan 0.000 0.509 12 S N 4.330 120.056 115.700 0.044 0.000 2.478 12 S HA 0.921 5.391 4.470 -0.000 0.000 0.312 12 S C -0.743 173.879 174.600 0.035 0.000 1.094 12 S CA -0.844 57.394 58.200 0.063 0.000 1.081 12 S CB 1.506 64.764 63.200 0.098 0.000 1.007 12 S HN 0.708 nan 8.310 nan 0.000 0.475 13 M N 2.362 121.975 119.600 0.021 0.000 2.326 13 M HA 0.398 4.878 4.480 -0.000 0.000 0.292 13 M C -0.185 176.107 176.300 -0.012 0.000 1.081 13 M CA -0.691 54.606 55.300 -0.006 0.000 0.919 13 M CB 1.564 34.142 32.600 -0.036 0.000 1.634 13 M HN 0.664 nan 8.290 nan 0.000 0.451 14 S N 1.157 116.847 115.700 -0.016 0.000 2.584 14 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 14 S C 0.403 174.978 174.600 -0.042 0.000 1.346 14 S CA -0.908 57.273 58.200 -0.031 0.000 1.018 14 S CB 0.707 63.892 63.200 -0.025 0.000 0.899 14 S HN 0.504 nan 8.310 nan 0.000 0.542 15 V N 2.136 122.022 119.914 -0.047 0.000 2.655 15 V HA 0.483 4.603 4.120 -0.000 0.000 0.300 15 V C 1.533 177.599 176.094 -0.047 0.000 1.044 15 V CA 1.257 63.528 62.300 -0.048 0.000 1.095 15 V CB 0.008 31.804 31.823 -0.045 0.000 0.952 15 V HN 1.411 nan 8.190 nan 0.000 0.485 16 G N 3.616 112.384 108.800 -0.053 0.000 2.175 16 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.244 16 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.244 16 G C 0.040 174.905 174.900 -0.059 0.000 0.982 16 G CA 0.321 45.390 45.100 -0.052 0.000 0.641 16 G HN 0.849 nan 8.290 nan 0.000 0.527 17 E N 0.057 120.218 120.200 -0.066 0.000 2.227 17 E HA 0.719 5.069 4.350 -0.000 0.000 0.268 17 E C 0.573 177.116 176.600 -0.095 0.000 0.990 17 E CA -1.052 55.306 56.400 -0.069 0.000 0.856 17 E CB 0.725 30.390 29.700 -0.058 0.000 1.159 17 E HN 0.323 nan 8.360 nan 0.000 0.401 18 R N 1.695 122.140 120.500 -0.093 0.000 2.500 18 R HA 0.546 4.885 4.340 -0.000 0.000 0.275 18 R C -1.238 174.988 176.300 -0.124 0.000 1.051 18 R CA -0.575 55.452 56.100 -0.120 0.000 1.088 18 R CB 1.039 31.275 30.300 -0.107 0.000 1.063 18 R HN 0.409 nan 8.270 nan 0.000 0.511 19 V N 1.538 121.353 119.914 -0.165 0.000 3.049 19 V HA 0.394 4.514 4.120 -0.000 0.000 0.309 19 V C -0.897 175.085 176.094 -0.188 0.000 1.148 19 V CA -0.534 61.669 62.300 -0.163 0.000 0.990 19 V CB 2.829 34.537 31.823 -0.191 0.000 1.039 19 V HN 0.844 nan 8.190 nan 0.000 0.430 20 T N 5.179 119.641 114.554 -0.154 0.000 2.861 20 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 20 T C -1.010 173.609 174.700 -0.134 0.000 1.003 20 T CA -0.322 61.686 62.100 -0.153 0.000 0.977 20 T CB 1.077 69.886 68.868 -0.098 0.000 0.996 20 T HN 0.411 nan 8.240 nan 0.000 0.448 21 L N 2.476 123.595 121.223 -0.173 0.000 2.365 21 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 21 L C -0.012 176.935 176.870 0.128 0.000 1.000 21 L CA -0.990 53.814 54.840 -0.060 0.000 0.819 21 L CB 2.130 44.099 42.059 -0.150 0.000 1.284 21 L HN 0.524 nan 8.230 nan 0.000 0.418 22 T N 0.575 115.281 114.554 0.252 0.000 2.823 22 T HA 0.409 4.759 4.350 -0.000 0.000 0.279 22 T C -0.822 174.090 174.700 0.354 0.000 0.998 22 T CA -0.429 61.850 62.100 0.298 0.000 0.994 22 T CB 1.668 70.631 68.868 0.157 0.000 0.960 22 T HN 0.654 nan 8.240 nan 0.000 0.448 23 c N 3.625 122.439 118.600 0.357 0.000 2.482 23 c HA 0.792 5.362 4.570 -0.000 0.000 0.317 23 c C -1.092 173.146 174.090 0.247 0.000 1.197 23 c CA -0.754 55.681 56.329 0.175 0.000 1.432 23 c CB 0.303 42.756 42.510 -0.095 0.000 2.062 23 c HN 0.894 nan 8.230 nan 0.000 0.471 24 K N 3.668 124.160 120.400 0.153 0.000 2.545 24 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 24 K C -0.302 176.363 176.600 0.110 0.000 0.948 24 K CA 0.063 56.442 56.287 0.153 0.000 0.827 24 K CB 1.737 34.293 32.500 0.094 0.000 1.128 24 K HN 0.898 nan 8.250 nan 0.000 0.429 25 A N 1.387 124.302 122.820 0.160 0.000 2.302 25 A HA 0.317 4.637 4.320 -0.000 0.000 0.285 25 A C 1.116 178.742 177.584 0.069 0.000 1.105 25 A CA 0.180 52.272 52.037 0.090 0.000 0.816 25 A CB 0.618 19.692 19.000 0.123 0.000 1.067 25 A HN 0.844 nan 8.150 nan 0.000 0.489 26 S N 0.141 115.865 115.700 0.039 0.000 2.428 26 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 26 S C 0.475 175.097 174.600 0.036 0.000 1.014 26 S CA 1.011 59.230 58.200 0.032 0.000 0.957 26 S CB -0.400 62.812 63.200 0.020 0.000 0.784 26 S HN 0.923 nan 8.310 nan 0.000 0.499 27 E N -0.274 119.953 120.200 0.044 0.000 2.437 27 E HA 0.287 4.637 4.350 -0.000 0.000 0.280 27 E C -1.451 175.188 176.600 0.065 0.000 1.044 27 E CA -1.137 55.290 56.400 0.046 0.000 0.826 27 E CB 0.033 29.755 29.700 0.036 0.000 1.358 27 E HN -0.023 nan 8.360 nan 0.000 0.459 28 N N 0.724 119.463 118.700 0.066 0.000 2.219 28 N HA -0.053 4.687 4.740 -0.000 0.000 0.263 28 N C 0.500 176.074 175.510 0.107 0.000 1.269 28 N CA 0.882 53.986 53.050 0.090 0.000 0.831 28 N CB 0.862 39.391 38.487 0.069 0.000 1.059 28 N HN 0.517 nan 8.380 nan 0.000 0.475 29 V N 1.759 121.771 119.914 0.162 0.000 3.276 29 V HA 0.152 4.272 4.120 -0.000 0.000 0.319 29 V C 1.278 177.512 176.094 0.234 0.000 1.476 29 V CA 0.293 62.688 62.300 0.157 0.000 1.097 29 V CB -0.793 31.060 31.823 0.050 0.000 0.988 29 V HN 0.590 nan 8.190 nan 0.000 0.473 30 V N 0.527 120.565 119.914 0.207 0.000 0.690 30 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 30 V C 1.294 177.465 176.094 0.128 0.000 0.789 30 V CA 3.415 65.793 62.300 0.130 0.000 3.100 30 V CB -1.896 30.011 31.823 0.140 0.000 0.195 30 V HN 1.681 nan 8.190 nan 0.000 0.099 31 T N -2.880 111.586 114.554 -0.147 0.000 3.215 31 T HA 0.458 4.808 4.350 -0.000 0.000 0.271 31 T C 0.064 174.530 174.700 -0.390 0.000 1.012 31 T CA 0.789 62.804 62.100 -0.143 0.000 0.899 31 T CB -0.375 68.356 68.868 -0.228 0.000 1.089 31 T HN 0.850 nan 8.240 nan 0.000 0.552 32 Y N 1.627 121.924 120.300 -0.005 0.000 2.994 32 Y HA 0.502 5.052 4.550 -0.000 0.000 0.393 32 Y C 0.119 175.839 175.900 -0.300 0.000 1.118 32 Y CA -1.052 56.970 58.100 -0.129 0.000 1.906 32 Y CB -0.439 37.941 38.460 -0.133 0.000 1.925 32 Y HN 0.133 nan 8.280 nan 0.000 0.446 33 V N 0.344 120.064 119.914 -0.323 0.000 2.448 33 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 33 V C -0.076 175.827 176.094 -0.317 0.000 1.025 33 V CA -0.671 61.295 62.300 -0.557 0.000 0.859 33 V CB 1.894 32.976 31.823 -1.234 0.000 0.988 33 V HN 0.290 nan 8.190 nan 0.000 0.431 34 S N 2.908 118.414 115.700 -0.323 0.000 2.600 34 S HA 0.729 5.199 4.470 -0.000 0.000 0.300 34 S C -1.526 172.841 174.600 -0.389 0.000 1.087 34 S CA -0.597 57.442 58.200 -0.268 0.000 0.965 34 S CB 1.641 64.633 63.200 -0.347 0.000 1.089 34 S HN 0.609 nan 8.310 nan 0.000 0.496 35 W N 1.083 122.170 121.300 -0.356 0.000 2.666 35 W HA 0.645 5.305 4.660 -0.000 0.000 0.334 35 W C -1.190 175.122 176.519 -0.345 0.000 1.051 35 W CA -0.510 56.747 57.345 -0.146 0.000 1.224 35 W CB 0.636 30.131 29.460 0.058 0.000 1.405 35 W HN 0.543 nan 8.180 nan 0.000 0.513 36 Y N 0.821 121.341 120.300 0.367 0.000 2.524 36 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 36 Y C -0.015 175.969 175.900 0.139 0.000 1.012 36 Y CA -1.441 56.788 58.100 0.213 0.000 1.068 36 Y CB 1.954 40.511 38.460 0.161 0.000 1.249 36 Y HN 0.319 nan 8.280 nan 0.000 0.468 37 Q N 2.361 122.235 119.800 0.123 0.000 2.330 37 Q HA 0.338 4.678 4.340 -0.000 0.000 0.269 37 Q C -1.542 174.422 176.000 -0.060 0.000 1.022 37 Q CA -0.864 54.829 55.803 -0.184 0.000 0.796 37 Q CB 1.840 30.376 28.738 -0.337 0.000 1.271 37 Q HN 0.832 nan 8.270 nan 0.000 0.450 38 Q N 4.399 124.144 119.800 -0.093 0.000 2.523 38 Q HA 0.288 4.628 4.340 -0.000 0.000 0.251 38 Q C -1.105 174.866 176.000 -0.047 0.000 1.033 38 Q CA -0.435 55.363 55.803 -0.008 0.000 0.746 38 Q CB 0.926 29.731 28.738 0.112 0.000 1.189 38 Q HN 0.499 nan 8.270 nan 0.000 0.508 39 K N 2.994 123.366 120.400 -0.047 0.000 2.319 39 K HA 0.181 4.501 4.320 -0.000 0.000 0.265 39 K C -2.373 174.221 176.600 -0.011 0.000 1.000 39 K CA -1.602 54.666 56.287 -0.031 0.000 0.943 39 K CB 0.084 32.573 32.500 -0.018 0.000 0.950 39 K HN 0.406 nan 8.250 nan 0.000 0.485 40 P HA -0.137 nan 4.420 nan 0.000 0.252 40 P C -0.876 176.424 177.300 0.000 0.000 1.147 40 P CA 0.639 63.741 63.100 0.004 0.000 0.779 40 P CB 0.054 31.755 31.700 0.002 0.000 0.733 41 E N 2.032 122.235 120.200 0.005 0.000 1.259 41 E HA -0.260 4.090 4.350 -0.000 0.000 0.290 41 E C -0.468 176.128 176.600 -0.006 0.000 1.244 41 E CA 1.359 57.759 56.400 0.000 0.000 1.031 41 E CB -0.837 28.865 29.700 0.003 0.000 0.765 41 E HN 0.429 nan 8.360 nan 0.000 0.317 42 Q N 0.272 120.067 119.800 -0.008 0.000 2.462 42 Q HA 0.521 4.861 4.340 -0.000 0.000 0.285 42 Q C -0.397 175.593 176.000 -0.017 0.000 1.035 42 Q CA -0.673 55.124 55.803 -0.011 0.000 0.799 42 Q CB 1.885 30.618 28.738 -0.008 0.000 1.452 42 Q HN 0.447 nan 8.270 nan 0.000 0.404 43 S N 0.207 115.893 115.700 -0.022 0.000 2.655 43 S HA 0.563 5.033 4.470 -0.000 0.000 0.265 43 S C -2.477 172.105 174.600 -0.031 0.000 1.240 43 S CA -1.176 56.998 58.200 -0.043 0.000 0.986 43 S CB 0.245 63.414 63.200 -0.052 0.000 0.985 43 S HN 0.277 nan 8.310 nan 0.000 0.562 44 P HA 0.412 nan 4.420 nan 0.000 0.271 44 P C -0.925 176.408 177.300 0.056 0.000 1.216 44 P CA -0.350 62.749 63.100 -0.003 0.000 0.776 44 P CB 0.282 31.926 31.700 -0.093 0.000 0.881 45 K N 1.750 122.216 120.400 0.111 0.000 2.156 45 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 45 K C -0.478 176.253 176.600 0.217 0.000 0.950 45 K CA -1.032 55.335 56.287 0.133 0.000 0.849 45 K CB 0.511 33.063 32.500 0.086 0.000 1.100 45 K HN 0.290 nan 8.250 nan 0.000 0.434 46 L N 2.654 123.980 121.223 0.172 0.000 2.426 46 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 46 L C 0.238 177.117 176.870 0.014 0.000 1.169 46 L CA 0.341 55.184 54.840 0.005 0.000 0.836 46 L CB 0.404 42.236 42.059 -0.378 0.000 1.112 46 L HN 0.767 nan 8.230 nan 0.000 0.465 47 L N 4.405 125.591 121.223 -0.060 0.000 2.638 47 L HA 0.509 4.849 4.340 -0.000 0.000 0.195 47 L C -0.339 176.537 176.870 0.010 0.000 1.065 47 L CA 0.375 55.210 54.840 -0.009 0.000 0.859 47 L CB 0.442 42.503 42.059 0.004 0.000 1.269 47 L HN 0.462 nan 8.230 nan 0.000 0.484 48 I N 0.959 121.533 120.570 0.008 0.000 2.533 48 I HA 0.331 4.500 4.170 -0.000 0.000 0.290 48 I C -1.113 174.990 176.117 -0.022 0.000 1.056 48 I CA -0.619 60.678 61.300 -0.007 0.000 1.057 48 I CB 1.492 39.557 38.000 0.108 0.000 1.240 48 I HN 0.196 nan 8.210 nan 0.000 0.423 49 Y N 3.612 123.903 120.300 -0.014 0.000 2.633 49 Y HA 0.902 5.452 4.550 -0.000 0.000 0.339 49 Y C 0.500 176.391 175.900 -0.015 0.000 1.045 49 Y CA -0.741 57.316 58.100 -0.071 0.000 1.098 49 Y CB 0.676 39.071 38.460 -0.109 0.000 1.296 49 Y HN 0.885 nan 8.280 nan 0.000 0.494 50 G N 0.644 109.569 108.800 0.209 0.000 2.552 50 G HA2 0.027 3.987 3.960 -0.000 0.000 0.265 50 G HA3 0.027 3.987 3.960 -0.000 0.000 0.265 50 G C 0.475 175.360 174.900 -0.026 0.000 1.234 50 G CA 0.967 46.094 45.100 0.045 0.000 0.944 50 G HN 1.820 nan 8.290 nan 0.000 0.568 51 A N -1.299 121.519 122.820 -0.002 0.000 2.324 51 A HA 0.618 4.938 4.320 -0.000 0.000 0.220 51 A C 1.768 179.420 177.584 0.114 0.000 1.209 51 A CA 1.622 53.742 52.037 0.139 0.000 0.918 51 A CB 0.148 19.372 19.000 0.374 0.000 0.959 51 A HN 2.071 nan 8.150 nan 0.000 0.507 52 S N -0.123 115.571 115.700 -0.010 0.000 2.846 52 S HA 0.264 4.734 4.470 -0.000 0.000 0.249 52 S C -0.208 174.301 174.600 -0.153 0.000 1.028 52 S CA -0.676 57.491 58.200 -0.055 0.000 1.043 52 S CB -0.153 63.026 63.200 -0.035 0.000 0.990 52 S HN 0.303 nan 8.310 nan 0.000 0.564 53 N N 2.219 120.720 118.700 -0.332 0.000 2.443 53 N HA 0.408 5.148 4.740 -0.000 0.000 0.295 53 N C -0.557 174.698 175.510 -0.424 0.000 1.076 53 N CA -0.428 52.326 53.050 -0.493 0.000 0.919 53 N CB 1.245 39.117 38.487 -1.025 0.000 1.176 53 N HN 0.284 nan 8.380 nan 0.000 0.487 54 R N 0.884 121.262 120.500 -0.205 0.000 2.457 54 R HA 0.258 4.598 4.340 -0.000 0.000 0.284 54 R C -0.339 176.010 176.300 0.082 0.000 1.024 54 R CA -0.478 55.584 56.100 -0.064 0.000 1.025 54 R CB 0.863 31.153 30.300 -0.016 0.000 1.063 54 R HN 0.505 nan 8.270 nan 0.000 0.493 55 Y N 0.654 120.970 120.300 0.027 0.000 2.453 55 Y HA 0.101 4.651 4.550 -0.000 0.000 0.344 55 Y C 0.476 176.421 175.900 0.074 0.000 1.323 55 Y CA -0.864 57.336 58.100 0.167 0.000 1.526 55 Y CB 0.829 39.398 38.460 0.182 0.000 1.603 55 Y HN 0.653 nan 8.280 nan 0.000 0.563 56 T N 0.085 114.237 114.554 -0.669 0.000 2.831 56 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 56 T C 0.827 175.436 174.700 -0.152 0.000 0.981 56 T CA 0.396 62.246 62.100 -0.416 0.000 1.174 56 T CB -0.364 68.160 68.868 -0.573 0.000 0.929 56 T HN 1.489 nan 8.240 nan 0.000 0.532 57 G N 2.020 110.764 108.800 -0.092 0.000 2.137 57 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.237 57 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.237 57 G C -0.057 174.817 174.900 -0.044 0.000 1.002 57 G CA -0.188 44.882 45.100 -0.050 0.000 0.702 57 G HN 1.145 nan 8.290 nan 0.000 0.515 58 V N 1.908 121.793 119.914 -0.048 0.000 2.398 58 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 58 V C -1.265 174.834 176.094 0.008 0.000 1.026 58 V CA -1.568 60.685 62.300 -0.079 0.000 0.868 58 V CB 1.645 33.359 31.823 -0.183 0.000 0.982 58 V HN 0.264 nan 8.190 nan 0.000 0.443 59 P HA 0.231 nan 4.420 nan 0.000 0.282 59 P C 0.180 177.555 177.300 0.125 0.000 1.249 59 P CA -0.359 62.798 63.100 0.094 0.000 0.806 59 P CB 0.839 32.601 31.700 0.103 0.000 0.984 60 D N 2.030 122.472 120.400 0.070 0.000 2.429 60 D HA -0.178 4.462 4.640 -0.000 0.000 0.230 60 D C 0.980 177.308 176.300 0.046 0.000 1.005 60 D CA 0.775 54.806 54.000 0.051 0.000 0.963 60 D CB -0.224 40.588 40.800 0.020 0.000 0.872 60 D HN 0.327 nan 8.370 nan 0.000 0.524 61 R N -1.005 119.540 120.500 0.075 0.000 2.119 61 R HA 0.126 4.466 4.340 -0.000 0.000 0.222 61 R C 0.414 176.672 176.300 -0.069 0.000 1.088 61 R CA 0.281 56.374 56.100 -0.012 0.000 0.984 61 R CB -0.125 30.137 30.300 -0.064 0.000 0.884 61 R HN 0.118 nan 8.270 nan 0.000 0.447 62 F N 0.391 120.304 119.950 -0.061 0.000 2.399 62 F HA 0.214 4.741 4.527 -0.000 0.000 0.342 62 F C 0.258 176.000 175.800 -0.098 0.000 1.106 62 F CA 0.408 58.354 58.000 -0.090 0.000 1.196 62 F CB 1.561 40.524 39.000 -0.060 0.000 1.163 62 F HN -0.227 nan 8.300 nan 0.000 0.547 63 T N 1.910 116.480 114.554 0.027 0.000 3.293 63 T HA 0.501 4.851 4.350 -0.000 0.000 0.320 63 T C -0.268 174.384 174.700 -0.080 0.000 0.995 63 T CA -0.889 61.192 62.100 -0.032 0.000 1.041 63 T CB 1.264 70.094 68.868 -0.063 0.000 1.058 63 T HN 0.844 nan 8.240 nan 0.000 0.453 64 G N 1.769 110.533 108.800 -0.060 0.000 2.400 64 G HA2 0.742 4.702 3.960 -0.000 0.000 0.333 64 G HA3 0.742 4.702 3.960 -0.000 0.000 0.333 64 G C -0.648 174.260 174.900 0.014 0.000 1.143 64 G CA -0.690 44.377 45.100 -0.055 0.000 0.914 64 G HN 0.865 nan 8.290 nan 0.000 0.480 65 S N -0.731 115.010 115.700 0.068 0.000 2.596 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.270 65 S C -0.263 174.391 174.600 0.090 0.000 1.155 65 S CA -0.333 57.896 58.200 0.050 0.000 0.827 65 S CB 1.902 65.095 63.200 -0.011 0.000 1.130 65 S HN 2.285 nan 8.310 nan 0.000 0.467 66 G N -0.343 108.437 108.800 -0.034 0.000 2.353 66 G HA2 0.454 4.414 3.960 -0.000 0.000 0.308 66 G HA3 0.454 4.414 3.960 -0.000 0.000 0.308 66 G C -0.343 174.337 174.900 -0.367 0.000 1.418 66 G CA 0.197 45.102 45.100 -0.324 0.000 0.966 66 G HN 0.982 nan 8.290 nan 0.000 0.638 67 S N -1.543 113.753 115.700 -0.673 0.000 3.730 67 S HA 0.623 5.093 4.470 -0.000 0.000 0.218 67 S C 1.830 176.286 174.600 -0.241 0.000 1.053 67 S CA 1.670 59.664 58.200 -0.343 0.000 0.878 67 S CB 0.069 63.136 63.200 -0.223 0.000 1.064 67 S HN 1.889 nan 8.310 nan 0.000 0.583 68 A N -0.802 121.857 122.820 -0.268 0.000 1.977 68 A HA 0.413 4.733 4.320 -0.000 0.000 0.197 68 A C 1.678 179.319 177.584 0.096 0.000 1.554 68 A CA 1.117 53.154 52.037 0.000 0.000 1.037 68 A CB -0.199 18.798 19.000 -0.005 0.000 1.083 68 A HN 0.452 nan 8.150 nan 0.000 0.471 69 T N -0.858 113.648 114.554 -0.080 0.000 2.964 69 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 69 T C -0.690 174.016 174.700 0.011 0.000 0.982 69 T CA 0.109 62.244 62.100 0.058 0.000 0.959 69 T CB 0.092 68.973 68.868 0.022 0.000 1.141 69 T HN 0.275 nan 8.240 nan 0.000 0.494 70 D N 0.971 121.176 120.400 -0.325 0.000 2.425 70 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 70 D C -1.318 174.689 176.300 -0.490 0.000 1.080 70 D CA -0.201 53.669 54.000 -0.217 0.000 0.836 70 D CB 1.244 41.967 40.800 -0.128 0.000 1.125 70 D HN 0.212 nan 8.370 nan 0.000 0.525 71 F N 0.426 120.434 119.950 0.097 0.000 2.556 71 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 71 F C 0.918 176.880 175.800 0.270 0.000 1.059 71 F CA -0.692 57.418 58.000 0.183 0.000 0.953 71 F CB 2.144 41.261 39.000 0.195 0.000 1.227 71 F HN 0.042 nan 8.300 nan 0.000 0.478 72 T N 0.270 115.069 114.554 0.409 0.000 2.923 72 T HA 0.678 5.028 4.350 -0.000 0.000 0.311 72 T C -2.025 172.651 174.700 -0.041 0.000 1.183 72 T CA -0.725 61.496 62.100 0.202 0.000 1.020 72 T CB 1.658 70.556 68.868 0.051 0.000 1.165 72 T HN 0.655 nan 8.240 nan 0.000 0.482 73 L N 2.050 123.018 121.223 -0.424 0.000 2.356 73 L HA 0.775 5.114 4.340 -0.000 0.000 0.277 73 L C -0.604 176.001 176.870 -0.442 0.000 0.996 73 L CA -0.014 54.408 54.840 -0.697 0.000 0.822 73 L CB 2.141 43.318 42.059 -1.470 0.000 1.256 73 L HN 0.925 nan 8.230 nan 0.000 0.413 74 T N 6.767 121.125 114.554 -0.326 0.000 2.842 74 T HA 0.519 4.869 4.350 -0.000 0.000 0.308 74 T C 0.023 174.507 174.700 -0.359 0.000 1.041 74 T CA -0.205 61.724 62.100 -0.286 0.000 0.964 74 T CB 0.193 68.950 68.868 -0.186 0.000 0.972 74 T HN 0.409 nan 8.240 nan 0.000 0.460 75 I N 3.536 123.834 120.570 -0.455 0.000 2.363 75 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 75 I C 1.625 177.536 176.117 -0.342 0.000 1.075 75 I CA -0.241 60.712 61.300 -0.579 0.000 1.333 75 I CB 1.011 38.606 38.000 -0.674 0.000 1.415 75 I HN 0.662 nan 8.210 nan 0.000 0.502 76 S N 2.992 118.528 115.700 -0.273 0.000 2.461 76 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 76 S C 0.865 175.374 174.600 -0.152 0.000 1.005 76 S CA -0.003 58.093 58.200 -0.174 0.000 0.942 76 S CB 0.127 63.251 63.200 -0.127 0.000 0.776 76 S HN 0.580 nan 8.310 nan 0.000 0.514 77 S N 1.336 116.931 115.700 -0.175 0.000 2.721 77 S HA 0.494 4.964 4.470 -0.000 0.000 0.264 77 S C -0.413 174.094 174.600 -0.155 0.000 1.161 77 S CA -0.633 57.490 58.200 -0.129 0.000 1.113 77 S CB 1.368 64.516 63.200 -0.086 0.000 1.079 77 S HN 0.236 nan 8.310 nan 0.000 0.479 78 V N 3.918 123.745 119.914 -0.146 0.000 2.963 78 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 78 V C 0.477 176.524 176.094 -0.079 0.000 1.077 78 V CA 0.307 62.525 62.300 -0.137 0.000 1.124 78 V CB 1.362 33.118 31.823 -0.112 0.000 0.987 78 V HN 0.833 nan 8.190 nan 0.000 0.487 79 Q N 1.700 121.473 119.800 -0.046 0.000 2.626 79 Q HA 0.626 4.966 4.340 -0.000 0.000 0.300 79 Q C 0.597 176.602 176.000 0.008 0.000 0.988 79 Q CA -0.139 55.657 55.803 -0.012 0.000 0.761 79 Q CB 1.995 30.740 28.738 0.013 0.000 1.494 79 Q HN 0.655 nan 8.270 nan 0.000 0.439 80 A N 0.792 123.614 122.820 0.003 0.000 1.930 80 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 80 A C 1.656 179.257 177.584 0.029 0.000 1.175 80 A CA 1.746 53.784 52.037 0.001 0.000 0.627 80 A CB -0.633 18.356 19.000 -0.018 0.000 0.815 80 A HN 0.873 nan 8.150 nan 0.000 0.443 81 E N 1.188 121.416 120.200 0.047 0.000 2.026 81 E HA -0.287 4.063 4.350 -0.000 0.000 0.206 81 E C 0.696 177.366 176.600 0.116 0.000 1.028 81 E CA 1.933 58.377 56.400 0.074 0.000 0.845 81 E CB -0.636 29.123 29.700 0.099 0.000 0.772 81 E HN 0.575 nan 8.360 nan 0.000 0.462 82 D N 1.131 121.640 120.400 0.181 0.000 2.435 82 D HA -0.172 4.468 4.640 -0.000 0.000 0.224 82 D C 0.774 177.226 176.300 0.253 0.000 0.987 82 D CA 0.227 54.403 54.000 0.293 0.000 0.989 82 D CB -0.831 40.120 40.800 0.252 0.000 0.861 82 D HN 0.114 nan 8.370 nan 0.000 0.512 83 L N 0.171 121.478 121.223 0.140 0.000 2.456 83 L HA 0.398 4.737 4.340 -0.000 0.000 0.277 83 L C -0.009 176.914 176.870 0.088 0.000 1.124 83 L CA -0.299 54.604 54.840 0.105 0.000 0.880 83 L CB -0.411 41.672 42.059 0.040 0.000 1.192 83 L HN 0.080 nan 8.230 nan 0.000 0.463 84 A N 3.726 126.623 122.820 0.129 0.000 2.375 84 A HA 0.562 4.882 4.320 -0.000 0.000 0.299 84 A C -1.665 175.945 177.584 0.043 0.000 1.044 84 A CA -0.670 51.368 52.037 0.003 0.000 0.585 84 A CB 0.138 19.014 19.000 -0.208 0.000 1.438 84 A HN 0.590 nan 8.150 nan 0.000 0.574 85 D N -0.308 120.019 120.400 -0.122 0.000 2.185 85 D HA 0.623 5.263 4.640 -0.000 0.000 0.247 85 D C -1.530 174.569 176.300 -0.335 0.000 1.027 85 D CA 0.327 54.259 54.000 -0.114 0.000 0.861 85 D CB 0.911 41.601 40.800 -0.183 0.000 1.202 85 D HN 0.362 nan 8.370 nan 0.000 0.453 86 Y N 0.973 121.223 120.300 -0.084 0.000 2.332 86 Y HA 0.284 4.834 4.550 -0.000 0.000 0.326 86 Y C 0.070 176.011 175.900 0.069 0.000 0.978 86 Y CA -0.853 57.331 58.100 0.139 0.000 1.205 86 Y CB 0.983 39.633 38.460 0.316 0.000 1.131 86 Y HN 0.311 nan 8.280 nan 0.000 0.462 87 H N 1.944 121.249 119.070 0.392 0.000 2.479 87 H HA 0.633 5.189 4.556 -0.000 0.000 0.335 87 H C -0.394 175.083 175.328 0.248 0.000 1.142 87 H CA -0.806 55.405 56.048 0.272 0.000 1.234 87 H CB 2.085 31.945 29.762 0.163 0.000 1.503 87 H HN 0.772 nan 8.280 nan 0.000 0.510 88 c N 0.944 119.619 118.600 0.126 0.000 2.498 88 c HA 0.904 5.474 4.570 -0.000 0.000 0.316 88 c C 0.432 174.458 174.090 -0.107 0.000 1.209 88 c CA -0.550 55.586 56.329 -0.322 0.000 1.518 88 c CB 0.634 42.479 42.510 -1.108 0.000 2.147 88 c HN 0.940 nan 8.230 nan 0.000 0.483 89 G N 3.152 111.816 108.800 -0.226 0.000 2.574 89 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 89 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 89 G C -1.490 173.090 174.900 -0.533 0.000 1.298 89 G CA -0.604 44.176 45.100 -0.533 0.000 0.952 89 G HN 1.133 nan 8.290 nan 0.000 0.477 90 Q N -0.419 119.025 119.800 -0.594 0.000 2.330 90 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 90 Q C -0.025 175.558 176.000 -0.695 0.000 1.022 90 Q CA -0.795 54.702 55.803 -0.510 0.000 0.796 90 Q CB 1.988 30.491 28.738 -0.391 0.000 1.271 90 Q HN 0.667 nan 8.270 nan 0.000 0.450 91 G N 2.131 110.509 108.800 -0.703 0.000 4.331 91 G HA2 0.059 4.019 3.960 -0.000 0.000 0.299 91 G HA3 0.059 4.019 3.960 -0.000 0.000 0.299 91 G C 0.102 174.634 174.900 -0.613 0.000 1.158 91 G CA -0.218 44.150 45.100 -1.221 0.000 0.916 91 G HN 0.636 nan 8.290 nan 0.000 0.553 92 N N 0.581 119.075 118.700 -0.343 0.000 2.197 92 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 92 N C 0.916 176.388 175.510 -0.063 0.000 1.030 92 N CA 1.227 54.181 53.050 -0.159 0.000 0.851 92 N CB 0.344 38.832 38.487 0.001 0.000 1.003 92 N HN 0.244 nan 8.380 nan 0.000 0.430 93 S N -1.571 114.124 115.700 -0.008 0.000 2.541 93 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 93 S C -1.643 173.054 174.600 0.161 0.000 1.133 93 S CA -0.788 57.493 58.200 0.134 0.000 0.876 93 S CB 0.036 63.283 63.200 0.079 0.000 1.105 93 S HN 0.147 nan 8.310 nan 0.000 0.470 94 Y N 2.576 122.960 120.300 0.141 0.000 2.359 94 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 94 Y C -1.599 174.307 175.900 0.009 0.000 1.143 94 Y CA -1.157 56.952 58.100 0.016 0.000 1.318 94 Y CB 0.030 38.397 38.460 -0.155 0.000 1.234 94 Y HN 0.540 nan 8.280 nan 0.000 0.522 95 P HA -0.003 nan 4.420 nan 0.000 0.268 95 P C -1.231 176.099 177.300 0.050 0.000 1.204 95 P CA -0.156 63.006 63.100 0.103 0.000 0.768 95 P CB 0.245 31.988 31.700 0.073 0.000 0.842 96 Y N 1.865 121.984 120.300 -0.301 0.000 2.544 96 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 96 Y C 1.362 177.074 175.900 -0.313 0.000 1.136 96 Y CA -0.354 57.490 58.100 -0.426 0.000 1.417 96 Y CB -0.392 37.765 38.460 -0.505 0.000 1.229 96 Y HN 0.321 nan 8.280 nan 0.000 0.532 97 T N 1.058 115.454 114.554 -0.263 0.000 2.908 97 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 97 T C -0.778 173.655 174.700 -0.445 0.000 1.034 97 T CA -0.806 61.170 62.100 -0.206 0.000 1.010 97 T CB 1.565 70.374 68.868 -0.098 0.000 1.068 97 T HN 0.163 nan 8.240 nan 0.000 0.481 98 F N -0.125 119.787 119.950 -0.063 0.000 2.541 98 F HA 0.741 5.268 4.527 -0.000 0.000 0.331 98 F C 1.227 177.002 175.800 -0.043 0.000 1.057 98 F CA -0.562 57.398 58.000 -0.066 0.000 0.975 98 F CB 1.553 40.511 39.000 -0.071 0.000 1.246 98 F HN 0.993 nan 8.300 nan 0.000 0.484 99 G N -0.325 108.570 108.800 0.159 0.000 2.525 99 G HA2 0.407 4.367 3.960 -0.000 0.000 0.287 99 G HA3 0.407 4.367 3.960 -0.000 0.000 0.287 99 G C 0.876 175.872 174.900 0.160 0.000 1.350 99 G CA -0.253 44.901 45.100 0.089 0.000 1.039 99 G HN 0.875 nan 8.290 nan 0.000 0.513 100 G N -1.805 107.073 108.800 0.129 0.000 2.623 100 G HA2 0.477 4.436 3.960 -0.000 0.000 0.214 100 G HA3 0.477 4.436 3.960 -0.000 0.000 0.214 100 G C 0.914 175.912 174.900 0.162 0.000 1.138 100 G CA 0.981 46.163 45.100 0.137 0.000 0.794 100 G HN 1.975 nan 8.290 nan 0.000 0.535 101 G N -1.912 106.972 108.800 0.140 0.000 2.650 101 G HA2 0.209 4.169 3.960 -0.000 0.000 0.686 101 G HA3 0.209 4.169 3.960 -0.000 0.000 0.686 101 G C -0.713 174.227 174.900 0.065 0.000 1.205 101 G CA -0.351 44.749 45.100 -0.000 0.000 0.781 101 G HN 0.577 nan 8.290 nan 0.000 0.648 102 T N 2.487 117.098 114.554 0.096 0.000 2.879 102 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 102 T C -0.126 174.671 174.700 0.161 0.000 0.993 102 T CA -0.714 61.472 62.100 0.144 0.000 0.975 102 T CB 1.727 70.701 68.868 0.176 0.000 0.981 102 T HN 0.579 nan 8.240 nan 0.000 0.439 103 K N 3.023 123.496 120.400 0.121 0.000 2.156 103 K HA 0.495 4.814 4.320 -0.000 0.000 0.271 103 K C -1.002 175.680 176.600 0.137 0.000 0.995 103 K CA -0.644 55.719 56.287 0.127 0.000 0.890 103 K CB 1.365 33.920 32.500 0.091 0.000 1.073 103 K HN 0.552 nan 8.250 nan 0.000 0.454 104 L N 3.851 125.178 121.223 0.173 0.000 2.342 104 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 104 L C -0.691 176.249 176.870 0.117 0.000 0.997 104 L CA -0.413 54.504 54.840 0.130 0.000 0.838 104 L CB 1.084 43.233 42.059 0.149 0.000 1.224 104 L HN 0.586 nan 8.230 nan 0.000 0.416 105 E N 5.599 125.858 120.200 0.099 0.000 2.216 105 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 105 E C -0.807 175.850 176.600 0.096 0.000 0.997 105 E CA -0.900 55.571 56.400 0.117 0.000 0.817 105 E CB 2.200 31.993 29.700 0.155 0.000 1.096 105 E HN 0.381 nan 8.360 nan 0.000 0.393 106 I N 3.072 123.690 120.570 0.080 0.000 2.352 106 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 106 I C 0.511 176.654 176.117 0.043 0.000 1.036 106 I CA -0.227 61.092 61.300 0.031 0.000 1.336 106 I CB 0.476 38.465 38.000 -0.019 0.000 1.407 106 I HN 0.429 nan 8.210 nan 0.000 0.497 107 K N 7.033 127.447 120.400 0.024 0.000 2.118 107 K HA 0.501 4.821 4.320 -0.000 0.000 0.264 107 K C 0.023 176.530 176.600 -0.154 0.000 1.000 107 K CA -0.433 55.873 56.287 0.031 0.000 0.929 107 K CB 1.503 34.047 32.500 0.075 0.000 1.021 107 K HN 0.646 nan 8.250 nan 0.000 0.463 108 R N 0.995 121.285 120.500 -0.350 0.000 2.764 108 R HA 0.275 4.615 4.340 -0.000 0.000 0.276 108 R C -1.840 174.231 176.300 -0.382 0.000 1.021 108 R CA -0.416 55.432 56.100 -0.420 0.000 0.870 108 R CB 0.208 30.204 30.300 -0.507 0.000 1.293 108 R HN 0.596 nan 8.270 nan 0.000 0.469 109 A N 1.366 124.062 122.820 -0.206 0.000 2.498 109 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 109 A C -0.517 177.121 177.584 0.090 0.000 1.068 109 A CA 0.257 52.278 52.037 -0.027 0.000 0.766 109 A CB -0.410 18.581 19.000 -0.016 0.000 1.003 109 A HN 0.601 nan 8.150 nan 0.000 0.497 110 D N 0.324 120.877 120.400 0.255 0.000 2.368 110 D HA 0.489 5.129 4.640 -0.000 0.000 0.240 110 D C 0.099 176.586 176.300 0.311 0.000 1.169 110 D CA 1.376 55.630 54.000 0.425 0.000 0.906 110 D CB 0.692 41.694 40.800 0.337 0.000 1.187 110 D HN 0.819 nan 8.370 nan 0.000 0.435 111 A N 0.576 123.627 122.820 0.385 0.000 2.480 111 A HA 0.639 4.959 4.320 -0.000 0.000 0.289 111 A C -0.738 176.996 177.584 0.249 0.000 1.044 111 A CA -0.748 51.448 52.037 0.265 0.000 0.761 111 A CB 1.088 20.216 19.000 0.213 0.000 1.289 111 A HN 0.612 nan 8.150 nan 0.000 0.401 112 A N 3.511 126.439 122.820 0.180 0.000 2.351 112 A HA 0.806 5.126 4.320 -0.000 0.000 0.257 112 A C -2.329 175.295 177.584 0.066 0.000 1.087 112 A CA -1.164 50.933 52.037 0.101 0.000 0.798 112 A CB -0.344 18.724 19.000 0.113 0.000 1.033 112 A HN 0.563 nan 8.150 nan 0.000 0.488 113 P HA 0.407 nan 4.420 nan 0.000 0.278 113 P C -0.719 176.621 177.300 0.067 0.000 1.258 113 P CA -0.255 62.897 63.100 0.087 0.000 0.811 113 P CB 0.790 32.466 31.700 -0.039 0.000 1.063 114 T N 0.304 114.922 114.554 0.106 0.000 2.874 114 T HA 0.348 4.698 4.350 -0.000 0.000 0.321 114 T C -0.149 174.598 174.700 0.079 0.000 1.075 114 T CA -0.424 61.722 62.100 0.076 0.000 0.966 114 T CB 0.056 68.974 68.868 0.083 0.000 1.001 114 T HN 0.053 nan 8.240 nan 0.000 0.476 115 V N 3.361 123.288 119.914 0.021 0.000 2.383 115 V HA 0.541 4.661 4.120 -0.000 0.000 0.275 115 V C 0.215 176.277 176.094 -0.052 0.000 1.036 115 V CA -0.635 61.658 62.300 -0.011 0.000 0.889 115 V CB 1.091 32.867 31.823 -0.077 0.000 0.985 115 V HN 0.902 nan 8.190 nan 0.000 0.459 116 S N 5.510 121.162 115.700 -0.081 0.000 2.521 116 S HA 0.758 5.228 4.470 -0.000 0.000 0.295 116 S C -0.518 173.809 174.600 -0.454 0.000 1.098 116 S CA -0.491 57.523 58.200 -0.309 0.000 0.999 116 S CB 2.193 65.161 63.200 -0.386 0.000 1.034 116 S HN 0.729 nan 8.310 nan 0.000 0.483 117 I N 1.873 122.127 120.570 -0.527 0.000 2.693 117 I HA 0.755 4.925 4.170 -0.000 0.000 0.303 117 I C -1.971 173.805 176.117 -0.568 0.000 1.025 117 I CA -1.204 59.933 61.300 -0.271 0.000 1.086 117 I CB 1.270 39.344 38.000 0.125 0.000 1.268 117 I HN 0.609 nan 8.210 nan 0.000 0.440 118 F N 5.217 125.138 119.950 -0.049 0.000 2.561 118 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 118 F C -2.463 173.195 175.800 -0.236 0.000 1.126 118 F CA -2.048 55.834 58.000 -0.196 0.000 0.918 118 F CB 1.511 40.363 39.000 -0.247 0.000 1.199 118 F HN 0.226 nan 8.300 nan 0.000 0.444 119 P HA 0.311 nan 4.420 nan 0.000 0.277 119 P C -2.578 174.573 177.300 -0.249 0.000 1.240 119 P CA -1.453 61.331 63.100 -0.526 0.000 0.798 119 P CB 0.133 31.243 31.700 -0.983 0.000 0.979 120 P HA 0.038 nan 4.420 nan 0.000 0.266 120 P C -0.152 177.038 177.300 -0.184 0.000 1.193 120 P CA 0.392 63.323 63.100 -0.281 0.000 0.770 120 P CB 0.209 31.615 31.700 -0.490 0.000 0.836 121 S N 0.925 116.539 115.700 -0.144 0.000 2.576 121 S HA 0.072 4.542 4.470 -0.000 0.000 0.276 121 S C 1.479 176.033 174.600 -0.076 0.000 1.339 121 S CA -0.306 57.835 58.200 -0.098 0.000 1.039 121 S CB 0.289 63.437 63.200 -0.087 0.000 0.902 121 S HN 0.410 nan 8.310 nan 0.000 0.516 122 S N 2.750 118.420 115.700 -0.050 0.000 2.370 122 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 122 S C 1.664 176.244 174.600 -0.034 0.000 1.033 122 S CA 1.461 59.643 58.200 -0.030 0.000 1.011 122 S CB -0.435 62.754 63.200 -0.019 0.000 0.852 122 S HN 0.714 nan 8.310 nan 0.000 0.457 123 E N 1.560 121.736 120.200 -0.039 0.000 2.085 123 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 123 E C 2.132 178.707 176.600 -0.043 0.000 0.994 123 E CA 1.148 57.527 56.400 -0.036 0.000 0.801 123 E CB -0.371 29.307 29.700 -0.037 0.000 0.743 123 E HN 0.626 nan 8.360 nan 0.000 0.453 124 Q N 0.341 120.105 119.800 -0.060 0.000 2.030 124 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 124 Q C 2.096 178.057 176.000 -0.066 0.000 0.986 124 Q CA 1.550 57.309 55.803 -0.074 0.000 0.843 124 Q CB -0.134 28.539 28.738 -0.109 0.000 0.904 124 Q HN 0.310 nan 8.270 nan 0.000 0.420 125 L N -0.329 120.856 121.223 -0.063 0.000 2.017 125 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 125 L C 2.547 179.407 176.870 -0.017 0.000 1.073 125 L CA 1.541 56.359 54.840 -0.036 0.000 0.745 125 L CB -1.075 40.973 42.059 -0.018 0.000 0.894 125 L HN 0.246 nan 8.230 nan 0.000 0.432 126 T N -0.105 114.439 114.554 -0.018 0.000 2.684 126 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 126 T C 1.944 176.637 174.700 -0.011 0.000 1.032 126 T CA 2.090 64.183 62.100 -0.011 0.000 1.155 126 T CB -0.336 68.524 68.868 -0.014 0.000 0.857 126 T HN 0.611 nan 8.240 nan 0.000 0.457 127 S N -0.126 115.563 115.700 -0.018 0.000 2.593 127 S HA 0.377 4.847 4.470 -0.000 0.000 0.217 127 S C 1.661 176.252 174.600 -0.014 0.000 0.966 127 S CA 0.617 58.807 58.200 -0.016 0.000 0.914 127 S CB 0.091 63.278 63.200 -0.021 0.000 0.776 127 S HN 0.828 nan 8.310 nan 0.000 0.523 128 G N -0.125 108.667 108.800 -0.013 0.000 2.132 128 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.234 128 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.234 128 G C 0.220 175.112 174.900 -0.013 0.000 0.989 128 G CA -0.295 44.802 45.100 -0.006 0.000 0.676 128 G HN 1.147 nan 8.290 nan 0.000 0.522 129 G N -1.019 107.759 108.800 -0.036 0.000 2.481 129 G HA2 0.899 4.859 3.960 -0.000 0.000 0.315 129 G HA3 0.899 4.859 3.960 -0.000 0.000 0.315 129 G C -0.446 174.386 174.900 -0.113 0.000 1.231 129 G CA -0.022 45.044 45.100 -0.057 0.000 0.968 129 G HN 1.633 nan 8.290 nan 0.000 0.482 130 A N 0.754 123.478 122.820 -0.161 0.000 2.411 130 A HA 0.715 5.035 4.320 -0.000 0.000 0.285 130 A C -0.317 177.082 177.584 -0.309 0.000 1.129 130 A CA -0.502 51.330 52.037 -0.341 0.000 0.736 130 A CB 1.385 20.027 19.000 -0.596 0.000 1.186 130 A HN 0.660 nan 8.150 nan 0.000 0.445 131 S N 1.626 117.154 115.700 -0.285 0.000 2.520 131 S HA 0.481 4.950 4.470 -0.000 0.000 0.324 131 S C -0.049 174.404 174.600 -0.246 0.000 1.069 131 S CA -0.431 57.632 58.200 -0.228 0.000 1.121 131 S CB 0.921 64.032 63.200 -0.147 0.000 0.971 131 S HN 0.632 nan 8.310 nan 0.000 0.463 132 V N 3.810 123.546 119.914 -0.296 0.000 2.509 132 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 132 V C 0.046 176.032 176.094 -0.179 0.000 1.047 132 V CA -0.609 61.553 62.300 -0.230 0.000 0.952 132 V CB 1.221 32.855 31.823 -0.314 0.000 0.988 132 V HN 0.563 nan 8.190 nan 0.000 0.469 133 V N 3.242 123.190 119.914 0.057 0.000 2.735 133 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 133 V C -0.505 175.791 176.094 0.337 0.000 1.061 133 V CA -0.476 61.929 62.300 0.175 0.000 0.913 133 V CB 2.018 33.853 31.823 0.020 0.000 1.005 133 V HN 1.063 nan 8.190 nan 0.000 0.428 134 c N 5.553 124.380 118.600 0.377 0.000 2.535 134 c HA 0.767 5.337 4.570 -0.000 0.000 0.319 134 c C -1.320 172.903 174.090 0.221 0.000 1.171 134 c CA -0.555 55.892 56.329 0.197 0.000 1.394 134 c CB 0.579 43.136 42.510 0.079 0.000 1.990 134 c HN 0.668 nan 8.230 nan 0.000 0.466 135 F N 6.621 126.688 119.950 0.195 0.000 2.361 135 F HA 0.579 5.106 4.527 0.000 0.000 0.364 135 F C -0.194 175.658 175.800 0.087 0.000 1.117 135 F CA -1.206 56.894 58.000 0.166 0.000 1.071 135 F CB 1.036 40.186 39.000 0.250 0.000 1.188 135 F HN 0.239 nan 8.300 nan 0.000 0.464 136 L N 5.329 126.703 121.223 0.250 0.000 2.262 136 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 136 L C -0.280 176.814 176.870 0.373 0.000 1.035 136 L CA -0.521 54.441 54.840 0.203 0.000 0.820 136 L CB 0.083 42.155 42.059 0.022 0.000 1.204 136 L HN 0.391 nan 8.230 nan 0.000 0.424 137 N N 3.076 121.940 118.700 0.274 0.000 2.240 137 N HA 0.415 5.155 4.740 -0.000 0.000 0.302 137 N C -0.644 174.960 175.510 0.156 0.000 1.106 137 N CA -0.717 52.432 53.050 0.164 0.000 0.778 137 N CB 1.755 40.291 38.487 0.081 0.000 1.431 137 N HN 0.361 nan 8.380 nan 0.000 0.479 138 N N 0.691 119.389 118.700 -0.004 0.000 2.699 138 N HA -0.154 4.586 4.740 -0.000 0.000 0.257 138 N C -0.365 175.192 175.510 0.078 0.000 1.077 138 N CA 0.577 53.608 53.050 -0.031 0.000 0.702 138 N CB -1.174 37.326 38.487 0.021 0.000 0.886 138 N HN 0.421 nan 8.380 nan 0.000 0.549 139 F N -0.517 119.478 119.950 0.075 0.000 2.558 139 F HA 0.670 5.197 4.527 -0.000 0.000 0.172 139 F C 0.707 176.660 175.800 0.256 0.000 0.933 139 F CA -0.804 57.197 58.000 0.001 0.000 0.974 139 F CB -0.040 38.774 39.000 -0.311 0.000 2.263 139 F HN 0.150 nan 8.300 nan 0.000 0.690 140 Y N 0.658 121.269 120.300 0.519 0.000 1.976 140 Y HA 0.287 4.837 4.550 -0.000 0.000 0.294 140 Y C -3.352 172.889 175.900 0.568 0.000 1.469 140 Y CA -1.276 57.114 58.100 0.483 0.000 1.837 140 Y CB -0.430 38.217 38.460 0.312 0.000 1.295 140 Y HN 0.493 nan 8.280 nan 0.000 0.359 141 P HA 0.014 nan 4.420 nan 0.000 0.447 141 P C -1.226 176.049 177.300 -0.041 0.000 1.315 141 P CA -0.414 62.383 63.100 -0.505 0.000 1.448 141 P CB 0.571 32.132 31.700 -0.232 0.000 3.745 142 K N 0.818 120.999 120.400 -0.364 0.000 2.574 142 K HA 0.004 4.324 4.320 -0.000 0.000 0.193 142 K C -0.077 176.566 176.600 0.072 0.000 1.035 142 K CA 0.960 57.079 56.287 -0.280 0.000 0.982 142 K CB -0.133 31.731 32.500 -1.060 0.000 0.795 142 K HN 0.245 nan 8.250 nan 0.000 0.491 143 D N 1.505 121.935 120.400 0.049 0.000 2.317 143 D HA 0.195 4.835 4.640 -0.000 0.000 0.252 143 D C -0.247 176.184 176.300 0.218 0.000 1.174 143 D CA 0.159 54.200 54.000 0.068 0.000 0.866 143 D CB 1.137 41.909 40.800 -0.045 0.000 1.127 143 D HN 0.205 nan 8.370 nan 0.000 0.467 144 I N 1.731 122.460 120.570 0.265 0.000 2.882 144 I HA 0.158 4.328 4.170 -0.000 0.000 0.298 144 I C -1.642 174.539 176.117 0.107 0.000 1.462 144 I CA -0.568 60.795 61.300 0.105 0.000 1.000 144 I CB 2.794 40.668 38.000 -0.209 0.000 1.340 144 I HN 0.231 nan 8.210 nan 0.000 0.462 145 N N 4.501 123.200 118.700 -0.003 0.000 2.410 145 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 145 N C -1.790 173.675 175.510 -0.075 0.000 1.044 145 N CA -0.281 52.769 53.050 -0.001 0.000 0.881 145 N CB 2.897 41.386 38.487 0.003 0.000 1.405 145 N HN 0.276 nan 8.380 nan 0.000 0.490 146 V N 4.212 124.081 119.914 -0.075 0.000 2.483 146 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 146 V C -0.918 175.093 176.094 -0.138 0.000 1.035 146 V CA -0.362 61.836 62.300 -0.170 0.000 0.896 146 V CB 1.262 32.954 31.823 -0.219 0.000 0.986 146 V HN 0.569 nan 8.190 nan 0.000 0.447 147 K N 5.137 125.409 120.400 -0.213 0.000 2.426 147 K HA 0.352 4.672 4.320 -0.000 0.000 0.254 147 K C -1.738 174.744 176.600 -0.197 0.000 0.936 147 K CA -0.579 55.638 56.287 -0.117 0.000 0.801 147 K CB 1.430 33.891 32.500 -0.064 0.000 1.139 147 K HN 0.625 nan 8.250 nan 0.000 0.424 148 W N 3.903 125.202 121.300 -0.001 0.000 2.278 148 W HA 0.325 4.985 4.660 -0.000 0.000 0.317 148 W C -0.148 176.359 176.519 -0.020 0.000 1.030 148 W CA -0.590 56.757 57.345 0.003 0.000 1.334 148 W CB 1.503 30.980 29.460 0.028 0.000 1.215 148 W HN 0.423 nan 8.180 nan 0.000 0.405 149 K N 3.976 124.484 120.400 0.180 0.000 2.449 149 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 149 K C 0.394 177.001 176.600 0.013 0.000 0.989 149 K CA -0.781 55.540 56.287 0.056 0.000 0.916 149 K CB 2.000 34.496 32.500 -0.007 0.000 1.136 149 K HN 0.316 nan 8.250 nan 0.000 0.439 150 I N 2.171 122.703 120.570 -0.064 0.000 2.110 150 I HA -0.399 3.771 4.170 -0.000 0.000 0.226 150 I C 1.443 177.268 176.117 -0.487 0.000 1.001 150 I CA 2.106 63.237 61.300 -0.282 0.000 1.309 150 I CB 0.094 37.890 38.000 -0.340 0.000 1.022 150 I HN 0.803 nan 8.210 nan 0.000 0.384 151 D N -1.376 118.811 120.400 -0.355 0.000 2.320 151 D HA 0.060 4.700 4.640 -0.000 0.000 0.228 151 D C 1.201 177.386 176.300 -0.191 0.000 0.978 151 D CA 1.403 55.227 54.000 -0.293 0.000 0.905 151 D CB 0.623 41.297 40.800 -0.210 0.000 1.051 151 D HN 0.271 nan 8.370 nan 0.000 0.471 152 S N -0.492 115.123 115.700 -0.142 0.000 2.663 152 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 152 S C -1.184 173.372 174.600 -0.073 0.000 0.758 152 S CA -0.348 57.796 58.200 -0.093 0.000 0.967 152 S CB 0.005 63.162 63.200 -0.072 0.000 1.586 152 S HN 0.144 nan 8.310 nan 0.000 0.506 153 E N 1.530 121.679 120.200 -0.086 0.000 2.278 153 E HA 0.454 4.804 4.350 -0.000 0.000 0.272 153 E C -0.487 176.078 176.600 -0.058 0.000 0.890 153 E CA -0.648 55.710 56.400 -0.070 0.000 0.770 153 E CB 0.844 30.494 29.700 -0.085 0.000 1.212 153 E HN 0.147 nan 8.360 nan 0.000 0.415 154 R N 2.868 123.357 120.500 -0.018 0.000 2.643 154 R HA 0.218 4.558 4.340 -0.000 0.000 0.270 154 R C -0.213 176.105 176.300 0.030 0.000 1.061 154 R CA -0.026 56.088 56.100 0.023 0.000 1.107 154 R CB 1.006 31.315 30.300 0.015 0.000 0.999 154 R HN 0.667 nan 8.270 nan 0.000 0.460 155 Q N 0.202 120.046 119.800 0.074 0.000 3.331 155 Q HA 0.301 4.641 4.340 -0.000 0.000 0.279 155 Q C 0.611 176.653 176.000 0.071 0.000 1.025 155 Q CA -0.380 55.459 55.803 0.060 0.000 0.743 155 Q CB 0.912 29.678 28.738 0.047 0.000 2.725 155 Q HN 0.793 nan 8.270 nan 0.000 0.380 156 N N -2.754 115.980 118.700 0.057 0.000 1.885 156 N HA 0.091 4.831 4.740 -0.000 0.000 0.229 156 N C 0.309 175.844 175.510 0.041 0.000 1.411 156 N CA 0.350 53.433 53.050 0.055 0.000 0.790 156 N CB 0.391 38.904 38.487 0.042 0.000 1.064 156 N HN 0.421 nan 8.380 nan 0.000 0.492 157 G N 1.947 110.755 108.800 0.014 0.000 3.374 157 G HA2 0.338 4.298 3.960 -0.000 0.000 0.252 157 G HA3 0.338 4.298 3.960 -0.000 0.000 0.252 157 G C 0.328 175.210 174.900 -0.030 0.000 1.326 157 G CA -0.017 45.079 45.100 -0.007 0.000 1.133 157 G HN 0.108 nan 8.290 nan 0.000 0.528 158 V N 0.047 119.969 119.914 0.012 0.000 3.214 158 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 158 V C 0.354 176.491 176.094 0.071 0.000 1.078 158 V CA -0.599 61.728 62.300 0.044 0.000 1.077 158 V CB 1.781 33.727 31.823 0.204 0.000 1.121 158 V HN 0.155 nan 8.190 nan 0.000 0.468 159 L N 2.227 123.509 121.223 0.099 0.000 2.676 159 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 159 L C -1.179 175.773 176.870 0.137 0.000 0.965 159 L CA -0.330 54.571 54.840 0.102 0.000 0.920 159 L CB 1.819 43.918 42.059 0.067 0.000 1.260 159 L HN 0.698 nan 8.230 nan 0.000 0.422 160 N N 0.963 119.758 118.700 0.159 0.000 2.482 160 N HA 0.672 5.412 4.740 -0.000 0.000 0.279 160 N C -0.836 174.772 175.510 0.164 0.000 1.182 160 N CA -0.416 52.725 53.050 0.151 0.000 0.969 160 N CB 2.043 40.635 38.487 0.175 0.000 1.201 160 N HN 0.326 nan 8.380 nan 0.000 0.523 161 S N -0.617 115.131 115.700 0.080 0.000 2.537 161 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 161 S C -1.812 172.820 174.600 0.053 0.000 1.142 161 S CA -0.620 57.676 58.200 0.160 0.000 0.870 161 S CB 0.663 63.940 63.200 0.129 0.000 1.112 161 S HN 0.436 nan 8.310 nan 0.000 0.466 162 W N 0.816 122.179 121.300 0.105 0.000 2.936 162 W HA 0.576 5.236 4.660 -0.000 0.000 0.338 162 W C 0.272 176.846 176.519 0.093 0.000 1.121 162 W CA -0.451 56.962 57.345 0.113 0.000 1.209 162 W CB 1.075 30.604 29.460 0.115 0.000 1.420 162 W HN 0.419 nan 8.180 nan 0.000 0.516 163 T N 1.054 115.801 114.554 0.322 0.000 2.824 163 T HA 0.162 4.512 4.350 -0.000 0.000 0.277 163 T C -0.638 174.195 174.700 0.221 0.000 0.975 163 T CA -0.167 62.043 62.100 0.184 0.000 0.966 163 T CB 0.755 69.664 68.868 0.068 0.000 1.054 163 T HN 0.340 nan 8.240 nan 0.000 0.533 164 D N -0.344 120.112 120.400 0.094 0.000 2.388 164 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 164 D C -0.132 176.095 176.300 -0.122 0.000 1.111 164 D CA -0.438 53.598 54.000 0.060 0.000 0.993 164 D CB 0.779 41.607 40.800 0.046 0.000 1.118 164 D HN 0.336 nan 8.370 nan 0.000 0.502 165 Q N 0.990 120.610 119.800 -0.299 0.000 2.361 165 Q HA 0.057 4.397 4.340 -0.000 0.000 0.276 165 Q C -0.507 175.338 176.000 -0.258 0.000 1.022 165 Q CA -0.029 55.458 55.803 -0.527 0.000 0.898 165 Q CB 0.637 29.099 28.738 -0.460 0.000 1.246 165 Q HN 0.426 nan 8.270 nan 0.000 0.410 166 D N 0.671 120.927 120.400 -0.239 0.000 2.443 166 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 166 D C 0.117 176.350 176.300 -0.112 0.000 1.136 166 D CA 0.346 54.267 54.000 -0.133 0.000 0.879 166 D CB 1.167 41.905 40.800 -0.104 0.000 1.195 166 D HN 0.436 nan 8.370 nan 0.000 0.443 167 S N 3.190 118.847 115.700 -0.072 0.000 2.371 167 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 167 S C 1.651 176.229 174.600 -0.037 0.000 1.029 167 S CA 0.914 59.087 58.200 -0.045 0.000 0.978 167 S CB 0.026 63.212 63.200 -0.024 0.000 0.833 167 S HN 0.585 nan 8.310 nan 0.000 0.466 168 K N 1.708 122.086 120.400 -0.037 0.000 1.991 168 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 168 K C 0.444 177.022 176.600 -0.037 0.000 1.045 168 K CA 1.256 57.526 56.287 -0.029 0.000 0.937 168 K CB -0.308 32.178 32.500 -0.024 0.000 0.720 168 K HN 0.372 nan 8.250 nan 0.000 0.438 169 D N 1.093 121.465 120.400 -0.046 0.000 2.590 169 D HA 0.071 4.711 4.640 -0.000 0.000 0.280 169 D C -0.675 175.581 176.300 -0.073 0.000 1.197 169 D CA -0.393 53.578 54.000 -0.050 0.000 0.967 169 D CB 0.885 41.665 40.800 -0.033 0.000 0.987 169 D HN -0.132 nan 8.370 nan 0.000 0.508 170 S N 0.970 116.614 115.700 -0.093 0.000 3.179 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.194 170 S C 0.859 175.383 174.600 -0.126 0.000 0.660 170 S CA 1.078 59.201 58.200 -0.128 0.000 1.267 170 S CB -1.365 61.752 63.200 -0.139 0.000 0.737 170 S HN 0.781 nan 8.310 nan 0.000 0.374 171 T N -1.745 112.736 114.554 -0.121 0.000 2.948 171 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 171 T C -0.356 174.150 174.700 -0.322 0.000 1.019 171 T CA -0.813 61.249 62.100 -0.063 0.000 1.013 171 T CB 0.830 69.695 68.868 -0.004 0.000 1.117 171 T HN 0.132 nan 8.240 nan 0.000 0.533 172 Y N -0.523 119.675 120.300 -0.170 0.000 2.567 172 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 172 Y C 0.579 176.038 175.900 -0.735 0.000 1.106 172 Y CA -0.709 57.189 58.100 -0.337 0.000 1.157 172 Y CB 2.440 40.703 38.460 -0.329 0.000 1.277 172 Y HN 0.861 nan 8.280 nan 0.000 0.490 173 S N 1.643 117.140 115.700 -0.339 0.000 2.607 173 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 173 S C -1.306 173.189 174.600 -0.175 0.000 1.148 173 S CA -0.975 56.997 58.200 -0.380 0.000 0.833 173 S CB 2.382 65.477 63.200 -0.175 0.000 1.130 173 S HN 0.623 nan 8.310 nan 0.000 0.470 174 M N 1.871 121.454 119.600 -0.028 0.000 2.618 174 M HA 0.627 5.106 4.480 -0.000 0.000 0.281 174 M C -1.774 174.524 176.300 -0.002 0.000 1.267 174 M CA -0.461 54.741 55.300 -0.163 0.000 0.845 174 M CB 2.301 34.705 32.600 -0.327 0.000 1.732 174 M HN 0.828 nan 8.290 nan 0.000 0.461 175 S N 1.798 117.497 115.700 -0.001 0.000 2.737 175 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 175 S C -1.242 173.468 174.600 0.182 0.000 1.150 175 S CA -0.521 57.807 58.200 0.212 0.000 1.077 175 S CB 0.985 64.359 63.200 0.289 0.000 1.075 175 S HN 0.670 nan 8.310 nan 0.000 0.476 176 S N 2.987 118.834 115.700 0.246 0.000 2.565 176 S HA 0.787 5.257 4.470 -0.000 0.000 0.290 176 S C -0.376 174.469 174.600 0.409 0.000 1.150 176 S CA -0.752 57.650 58.200 0.337 0.000 1.058 176 S CB 1.460 64.928 63.200 0.447 0.000 1.032 176 S HN 0.712 nan 8.310 nan 0.000 0.510 177 T N 3.160 117.856 114.554 0.237 0.000 2.840 177 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 177 T C -1.187 173.404 174.700 -0.181 0.000 0.991 177 T CA -0.494 61.629 62.100 0.039 0.000 0.964 177 T CB 1.023 69.913 68.868 0.037 0.000 0.954 177 T HN 0.524 nan 8.240 nan 0.000 0.438 178 L N 3.686 124.600 121.223 -0.515 0.000 2.296 178 L HA 0.723 5.063 4.340 -0.000 0.000 0.286 178 L C -0.463 176.180 176.870 -0.377 0.000 1.023 178 L CA -0.019 54.443 54.840 -0.631 0.000 0.812 178 L CB 1.309 42.659 42.059 -1.182 0.000 1.223 178 L HN 0.588 nan 8.230 nan 0.000 0.421 179 T N 6.782 121.196 114.554 -0.233 0.000 2.930 179 T HA 0.648 4.998 4.350 -0.000 0.000 0.313 179 T C -0.364 174.281 174.700 -0.092 0.000 1.019 179 T CA -0.287 61.721 62.100 -0.154 0.000 1.004 179 T CB 0.518 69.323 68.868 -0.105 0.000 0.987 179 T HN 0.518 nan 8.240 nan 0.000 0.456 180 L N 1.387 122.571 121.223 -0.065 0.000 2.260 180 L HA 0.888 5.228 4.340 -0.000 0.000 0.265 180 L C 0.990 177.875 176.870 0.024 0.000 1.015 180 L CA -1.273 53.583 54.840 0.026 0.000 0.826 180 L CB 0.409 42.544 42.059 0.126 0.000 1.373 180 L HN 0.489 nan 8.230 nan 0.000 0.450 181 T N -3.216 111.378 114.554 0.067 0.000 2.814 181 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 181 T C 0.875 175.629 174.700 0.090 0.000 0.998 181 T CA -0.254 61.876 62.100 0.049 0.000 0.935 181 T CB 0.970 69.862 68.868 0.040 0.000 1.167 181 T HN 0.679 nan 8.240 nan 0.000 0.545 182 K N 0.076 120.512 120.400 0.061 0.000 1.973 182 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 182 K C 0.253 176.933 176.600 0.133 0.000 1.047 182 K CA 1.602 57.945 56.287 0.095 0.000 0.937 182 K CB -0.422 32.111 32.500 0.055 0.000 0.721 182 K HN 0.686 nan 8.250 nan 0.000 0.440 183 D N 1.409 121.852 120.400 0.072 0.000 2.600 183 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 183 D C 0.515 176.834 176.300 0.031 0.000 1.119 183 D CA 0.430 54.451 54.000 0.035 0.000 1.051 183 D CB 0.842 41.651 40.800 0.015 0.000 1.106 183 D HN 0.229 nan 8.370 nan 0.000 0.491 184 E N -0.235 119.997 120.200 0.054 0.000 2.201 184 E HA -0.140 4.210 4.350 -0.000 0.000 0.271 184 E C 1.091 177.813 176.600 0.204 0.000 1.080 184 E CA -0.188 56.266 56.400 0.090 0.000 1.952 184 E CB -0.576 29.217 29.700 0.154 0.000 3.129 184 E HN 0.253 nan 8.360 nan 0.000 1.052 185 Y N 3.346 123.745 120.300 0.165 0.000 2.207 185 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 185 Y C 1.956 178.001 175.900 0.242 0.000 1.156 185 Y CA 2.432 60.685 58.100 0.254 0.000 1.182 185 Y CB 0.039 38.529 38.460 0.051 0.000 0.979 185 Y HN 0.061 nan 8.280 nan 0.000 0.521 186 E N 0.808 121.035 120.200 0.046 0.000 2.000 186 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 186 E C 1.616 178.116 176.600 -0.166 0.000 1.011 186 E CA 1.762 58.121 56.400 -0.068 0.000 0.836 186 E CB -0.382 29.319 29.700 0.002 0.000 0.778 186 E HN 0.529 nan 8.360 nan 0.000 0.462 187 R N 1.166 121.513 120.500 -0.255 0.000 2.845 187 R HA 0.035 4.375 4.340 -0.000 0.000 0.220 187 R C 0.337 176.317 176.300 -0.534 0.000 1.528 187 R CA 0.502 56.388 56.100 -0.357 0.000 1.374 187 R CB -0.465 29.603 30.300 -0.386 0.000 1.104 187 R HN 0.234 nan 8.270 nan 0.000 0.510 188 H N -1.702 117.321 119.070 -0.078 0.000 2.966 188 H HA 0.308 4.864 4.556 -0.000 0.000 0.330 188 H C 0.053 175.255 175.328 -0.210 0.000 1.292 188 H CA -1.028 54.932 56.048 -0.146 0.000 1.127 188 H CB 1.406 31.074 29.762 -0.157 0.000 1.863 188 H HN -0.071 nan 8.280 nan 0.000 0.543 189 N N -0.767 117.808 118.700 -0.208 0.000 2.271 189 N HA -0.035 4.705 4.740 -0.000 0.000 0.267 189 N C -0.081 175.275 175.510 -0.257 0.000 0.987 189 N CA 0.285 53.231 53.050 -0.173 0.000 0.824 189 N CB 0.918 39.353 38.487 -0.087 0.000 1.775 189 N HN 0.335 nan 8.380 nan 0.000 0.728 190 S N -0.234 115.257 115.700 -0.348 0.000 2.610 190 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 190 S C -1.475 172.804 174.600 -0.534 0.000 1.274 190 S CA -0.194 57.842 58.200 -0.274 0.000 1.023 190 S CB 0.374 63.477 63.200 -0.161 0.000 0.962 190 S HN 0.206 nan 8.310 nan 0.000 0.523 191 Y N 1.395 121.450 120.300 -0.408 0.000 2.322 191 Y HA 0.352 4.902 4.550 -0.000 0.000 0.324 191 Y C 0.429 176.234 175.900 -0.157 0.000 1.027 191 Y CA -0.506 57.363 58.100 -0.385 0.000 1.179 191 Y CB 2.030 39.966 38.460 -0.873 0.000 1.136 191 Y HN 0.503 nan 8.280 nan 0.000 0.449 192 T N 2.545 117.168 114.554 0.116 0.000 2.932 192 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 192 T C -1.317 173.341 174.700 -0.070 0.000 1.039 192 T CA -0.454 61.675 62.100 0.048 0.000 1.024 192 T CB 1.333 70.179 68.868 -0.035 0.000 1.090 192 T HN 0.669 nan 8.240 nan 0.000 0.496 193 c N 3.266 121.672 118.600 -0.322 0.000 2.293 193 c HA 0.655 5.224 4.570 -0.000 0.000 0.323 193 c C -0.161 173.664 174.090 -0.442 0.000 1.240 193 c CA -0.528 55.348 56.329 -0.756 0.000 1.497 193 c CB -0.785 41.283 42.510 -0.737 0.000 2.171 193 c HN 0.991 nan 8.230 nan 0.000 0.465 194 E N 3.448 123.411 120.200 -0.395 0.000 2.171 194 E HA 0.738 5.088 4.350 -0.000 0.000 0.271 194 E C -0.764 175.702 176.600 -0.223 0.000 0.916 194 E CA -0.245 56.013 56.400 -0.237 0.000 0.774 194 E CB 1.542 31.145 29.700 -0.161 0.000 1.128 194 E HN 0.874 nan 8.360 nan 0.000 0.403 195 A N 3.376 126.090 122.820 -0.176 0.000 2.446 195 A HA 0.457 4.777 4.320 -0.000 0.000 0.282 195 A C -0.737 176.781 177.584 -0.110 0.000 1.102 195 A CA -0.792 51.148 52.037 -0.163 0.000 0.737 195 A CB 1.019 19.892 19.000 -0.212 0.000 1.212 195 A HN 0.578 nan 8.150 nan 0.000 0.434 196 T N 0.751 115.257 114.554 -0.080 0.000 2.907 196 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 196 T C -0.433 174.262 174.700 -0.008 0.000 1.004 196 T CA -0.450 61.626 62.100 -0.041 0.000 1.063 196 T CB 1.294 70.140 68.868 -0.037 0.000 0.992 196 T HN 0.737 nan 8.240 nan 0.000 0.483 197 H N 1.493 120.500 119.070 -0.105 0.000 2.954 197 H HA 0.220 4.776 4.556 -0.000 0.000 0.361 197 H C 0.303 175.603 175.328 -0.046 0.000 1.122 197 H CA -0.764 55.224 56.048 -0.100 0.000 1.217 197 H CB 1.824 31.491 29.762 -0.158 0.000 1.776 197 H HN 0.806 nan 8.280 nan 0.000 0.533 198 K N 1.730 121.872 120.400 -0.429 0.000 2.703 198 K HA -0.074 4.246 4.320 -0.000 0.000 0.197 198 K C 0.471 176.977 176.600 -0.156 0.000 1.016 198 K CA 1.796 57.922 56.287 -0.268 0.000 0.981 198 K CB -0.197 32.136 32.500 -0.278 0.000 0.805 198 K HN 0.476 nan 8.250 nan 0.000 0.490 199 T N -3.261 111.265 114.554 -0.047 0.000 3.014 199 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 199 T C 0.474 175.213 174.700 0.066 0.000 1.060 199 T CA -0.093 62.063 62.100 0.094 0.000 1.040 199 T CB 0.124 69.161 68.868 0.282 0.000 0.971 199 T HN 0.245 nan 8.240 nan 0.000 0.497 200 S N 0.522 116.247 115.700 0.042 0.000 2.614 200 S HA 0.452 4.922 4.470 -0.000 0.000 0.288 200 S C 0.585 175.182 174.600 -0.004 0.000 1.137 200 S CA -0.635 57.578 58.200 0.022 0.000 0.992 200 S CB 1.838 65.055 63.200 0.029 0.000 1.026 200 S HN 0.088 nan 8.310 nan 0.000 0.486 201 T N 1.207 115.756 114.554 -0.007 0.000 2.812 201 T HA 0.003 4.353 4.350 -0.000 0.000 0.264 201 T C 1.079 175.769 174.700 -0.017 0.000 1.042 201 T CA 1.167 63.259 62.100 -0.014 0.000 1.140 201 T CB -0.515 68.346 68.868 -0.011 0.000 0.870 201 T HN 0.920 nan 8.240 nan 0.000 0.445 202 S N 3.045 118.737 115.700 -0.014 0.000 2.416 202 S HA 0.373 4.843 4.470 -0.000 0.000 0.287 202 S C -2.736 171.850 174.600 -0.023 0.000 1.139 202 S CA -1.722 56.467 58.200 -0.018 0.000 1.058 202 S CB 0.356 63.548 63.200 -0.013 0.000 0.967 202 S HN 0.099 nan 8.310 nan 0.000 0.495 203 P HA 0.046 nan 4.420 nan 0.000 0.266 203 P C -0.411 176.860 177.300 -0.050 0.000 1.180 203 P CA -0.095 62.977 63.100 -0.048 0.000 0.765 203 P CB 0.196 31.860 31.700 -0.059 0.000 0.806 204 I N 1.767 122.299 120.570 -0.063 0.000 2.612 204 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 204 I C 0.600 176.664 176.117 -0.089 0.000 1.011 204 I CA -0.297 60.964 61.300 -0.064 0.000 1.326 204 I CB 1.211 39.175 38.000 -0.061 0.000 1.427 204 I HN 0.090 nan 8.210 nan 0.000 0.537 205 V N 4.467 124.332 119.914 -0.082 0.000 2.817 205 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 205 V C -1.361 174.681 176.094 -0.087 0.000 1.151 205 V CA -0.657 61.584 62.300 -0.100 0.000 0.929 205 V CB 1.841 33.616 31.823 -0.079 0.000 1.030 205 V HN 0.593 nan 8.190 nan 0.000 0.427 206 K N 3.854 124.186 120.400 -0.114 0.000 2.265 206 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 206 K C 0.728 177.314 176.600 -0.023 0.000 0.994 206 K CA 0.165 56.407 56.287 -0.075 0.000 0.860 206 K CB 1.722 34.155 32.500 -0.112 0.000 1.099 206 K HN 0.960 nan 8.250 nan 0.000 0.448 207 S N 3.020 118.740 115.700 0.033 0.000 2.172 207 S HA -0.038 4.431 4.470 -0.000 0.000 0.183 207 S C 0.304 174.990 174.600 0.144 0.000 1.393 207 S CA 0.378 58.623 58.200 0.076 0.000 2.441 207 S CB -0.927 62.324 63.200 0.086 0.000 0.372 207 S HN 0.767 nan 8.310 nan 0.000 0.349 208 F N 1.731 121.731 119.950 0.084 0.000 2.027 208 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 208 F C -0.798 175.101 175.800 0.165 0.000 1.074 208 F CA 0.030 58.099 58.000 0.115 0.000 1.029 208 F CB -1.834 37.240 39.000 0.124 0.000 1.539 208 F HN 0.672 nan 8.300 nan 0.000 0.746 209 N N 5.333 124.206 118.700 0.288 0.000 2.426 209 N HA 0.346 5.086 4.740 -0.000 0.000 0.257 209 N C -0.276 175.427 175.510 0.322 0.000 1.002 209 N CA -0.921 52.239 53.050 0.183 0.000 0.942 209 N CB 0.613 39.147 38.487 0.079 0.000 1.112 209 N HN 0.652 nan 8.380 nan 0.000 0.499 210 R N 2.844 123.568 120.500 0.374 0.000 2.976 210 R HA -0.130 4.210 4.340 -0.000 0.000 0.354 210 R C -0.628 175.783 176.300 0.185 0.000 0.794 210 R CA 0.496 56.802 56.100 0.344 0.000 1.085 210 R CB -0.616 29.820 30.300 0.227 0.000 0.896 210 R HN 0.609 nan 8.270 nan 0.000 0.393 211 N N 2.223 121.020 118.700 0.162 0.000 3.228 211 N HA 0.029 4.769 4.740 -0.000 0.000 0.289 211 N C -1.123 174.432 175.510 0.074 0.000 1.419 211 N CA -0.201 52.906 53.050 0.095 0.000 1.088 211 N CB 0.632 39.167 38.487 0.080 0.000 1.357 211 N HN 0.268 nan 8.380 nan 0.000 0.504 212 E N 0.985 121.231 120.200 0.077 0.000 1.944 212 E HA 0.083 4.433 4.350 -0.000 0.000 0.272 212 E C -0.199 176.426 176.600 0.041 0.000 1.195 212 E CA -0.251 56.186 56.400 0.062 0.000 0.926 212 E CB -0.346 29.401 29.700 0.078 0.000 1.051 212 E HN 0.426 nan 8.360 nan 0.000 0.404 213 C N 0.000 119.319 119.300 0.032 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.031 59.018 0.022 0.000 1.963 213 C CB 0.000 27.752 27.740 0.019 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568