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 1ww4_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 T N 1.526 116.097 114.554 0.029 0.000 4.341 3 T HA 0.432 4.782 4.350 -0.000 0.000 0.215 3 T C -0.210 174.511 174.700 0.034 0.000 0.947 3 T CA 0.064 62.180 62.100 0.028 0.000 1.470 3 T CB -0.132 68.750 68.868 0.022 0.000 0.786 3 T HN 0.366 nan 8.240 nan 0.000 0.603 4 S N 1.566 117.293 115.700 0.044 0.000 2.598 4 S HA 0.751 5.221 4.470 -0.000 0.000 0.256 4 S C 0.466 175.097 174.600 0.052 0.000 1.350 4 S CA -0.324 57.911 58.200 0.058 0.000 0.984 4 S CB 0.851 64.099 63.200 0.079 0.000 0.930 4 S HN 0.968 nan 8.310 nan 0.000 0.577 5 A N 0.528 123.382 122.820 0.057 0.000 2.486 5 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 5 A C -1.187 176.400 177.584 0.005 0.000 1.048 5 A CA -0.646 51.407 52.037 0.027 0.000 0.696 5 A CB 1.245 20.253 19.000 0.014 0.000 1.278 5 A HN 0.539 nan 8.150 nan 0.000 0.405 6 V N 3.020 122.908 119.914 -0.042 0.000 2.398 6 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 6 V C -0.407 175.579 176.094 -0.180 0.000 1.026 6 V CA -0.782 61.431 62.300 -0.146 0.000 0.868 6 V CB 1.518 33.266 31.823 -0.125 0.000 0.982 6 V HN 0.847 nan 8.190 nan 0.000 0.443 7 N N 4.296 122.853 118.700 -0.238 0.000 2.258 7 N HA 0.637 5.377 4.740 -0.000 0.000 0.299 7 N C -1.221 174.016 175.510 -0.455 0.000 1.047 7 N CA -0.396 52.456 53.050 -0.330 0.000 0.814 7 N CB 2.828 41.191 38.487 -0.206 0.000 1.413 7 N HN 0.514 nan 8.380 nan 0.000 0.478 8 I N 2.415 122.623 120.570 -0.604 0.000 2.433 8 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 8 I C -1.108 174.635 176.117 -0.624 0.000 1.001 8 I CA -0.699 60.336 61.300 -0.441 0.000 1.119 8 I CB 1.026 38.875 38.000 -0.251 0.000 1.289 8 I HN 0.350 nan 8.210 nan 0.000 0.438 9 Y N 3.723 123.998 120.300 -0.041 0.000 2.477 9 Y HA 0.424 4.974 4.550 0.000 0.000 0.347 9 Y C -0.160 175.750 175.900 0.016 0.000 0.981 9 Y CA -1.070 57.024 58.100 -0.011 0.000 1.033 9 Y CB 1.559 40.016 38.460 -0.004 0.000 1.245 9 Y HN 0.421 nan 8.280 nan 0.000 0.455 10 N N 3.385 122.189 118.700 0.173 0.000 2.425 10 N HA 0.459 5.199 4.740 -0.000 0.000 0.268 10 N C -1.193 174.409 175.510 0.154 0.000 0.991 10 N CA -0.281 52.846 53.050 0.129 0.000 0.931 10 N CB 1.492 40.026 38.487 0.078 0.000 1.130 10 N HN 0.592 nan 8.380 nan 0.000 0.493 11 I N 1.371 122.043 120.570 0.170 0.000 2.354 11 I HA 0.180 4.349 4.170 -0.000 0.000 0.286 11 I C 0.364 176.633 176.117 0.254 0.000 1.007 11 I CA -0.448 60.971 61.300 0.199 0.000 1.167 11 I CB 1.184 39.322 38.000 0.231 0.000 1.320 11 I HN 0.154 nan 8.210 nan 0.000 0.458 12 S N 4.351 120.166 115.700 0.192 0.000 2.565 12 S HA 0.475 4.945 4.470 -0.000 0.000 0.274 12 S C 0.522 175.204 174.600 0.137 0.000 1.309 12 S CA -0.703 57.600 58.200 0.172 0.000 1.043 12 S CB 1.293 64.545 63.200 0.086 0.000 0.939 12 S HN 0.720 nan 8.310 nan 0.000 0.504 13 A N 1.894 124.722 122.820 0.013 0.000 2.565 13 A HA 0.447 4.767 4.320 -0.000 0.000 0.237 13 A C 1.542 178.976 177.584 -0.251 0.000 1.053 13 A CA 0.450 52.193 52.037 -0.490 0.000 0.755 13 A CB -1.020 17.682 19.000 -0.497 0.000 0.980 13 A HN 1.802 nan 8.150 nan 0.000 0.506 14 G N 0.473 109.111 108.800 -0.270 0.000 2.199 14 G HA2 0.153 4.113 3.960 -0.000 0.000 0.254 14 G HA3 0.153 4.113 3.960 -0.000 0.000 0.254 14 G C 0.545 175.419 174.900 -0.044 0.000 0.982 14 G CA 0.706 45.734 45.100 -0.121 0.000 0.632 14 G HN 2.205 nan 8.290 nan 0.000 0.529 15 A N -0.703 122.109 122.820 -0.013 0.000 2.269 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.327 15 A C 0.331 177.943 177.584 0.047 0.000 1.112 15 A CA 0.538 52.592 52.037 0.029 0.000 0.865 15 A CB 1.681 20.712 19.000 0.052 0.000 1.227 15 A HN 1.545 nan 8.150 nan 0.000 0.498 16 S N -0.856 114.863 115.700 0.033 0.000 2.575 16 S HA 0.585 5.055 4.470 -0.000 0.000 0.278 16 S C -1.002 173.601 174.600 0.005 0.000 1.139 16 S CA -0.146 58.064 58.200 0.016 0.000 0.954 16 S CB 1.007 64.205 63.200 -0.005 0.000 1.054 16 S HN 1.850 nan 8.310 nan 0.000 0.483 17 V N 1.529 121.431 119.914 -0.020 0.000 2.628 17 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 17 V C -0.854 175.175 176.094 -0.109 0.000 1.045 17 V CA -0.852 61.420 62.300 -0.047 0.000 0.905 17 V CB 1.897 33.688 31.823 -0.054 0.000 0.997 17 V HN 0.775 nan 8.190 nan 0.000 0.436 18 D N 4.407 124.763 120.400 -0.072 0.000 2.280 18 D HA 0.403 5.043 4.640 -0.000 0.000 0.243 18 D C 0.056 176.292 176.300 -0.107 0.000 1.129 18 D CA 0.017 53.972 54.000 -0.075 0.000 0.848 18 D CB 1.945 42.732 40.800 -0.021 0.000 1.107 18 D HN 0.565 nan 8.370 nan 0.000 0.471 19 L N 1.642 122.760 121.223 -0.176 0.000 2.453 19 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 19 L C 1.663 178.568 176.870 0.058 0.000 1.182 19 L CA -0.396 54.342 54.840 -0.171 0.000 0.858 19 L CB 0.610 42.571 42.059 -0.163 0.000 1.120 19 L HN 0.434 nan 8.230 nan 0.000 0.474 20 A N 3.213 126.170 122.820 0.227 0.000 2.119 20 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 20 A C 0.970 178.611 177.584 0.094 0.000 1.153 20 A CA 1.175 53.300 52.037 0.146 0.000 0.692 20 A CB -0.128 18.957 19.000 0.141 0.000 0.799 20 A HN 0.767 nan 8.150 nan 0.000 0.458 21 A N 0.384 123.267 122.820 0.105 0.000 2.408 21 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 21 A C -3.084 174.530 177.584 0.051 0.000 1.040 21 A CA -1.578 50.499 52.037 0.066 0.000 0.707 21 A CB 1.136 20.174 19.000 0.064 0.000 1.235 21 A HN 0.091 nan 8.150 nan 0.000 0.418 22 P HA 0.270 nan 4.420 nan 0.000 0.271 22 P C -0.402 176.919 177.300 0.036 0.000 1.218 22 P CA -0.014 63.102 63.100 0.026 0.000 0.780 22 P CB 1.143 32.859 31.700 0.027 0.000 0.901 23 V N 2.870 122.805 119.914 0.035 0.000 2.385 23 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 23 V C 1.071 177.212 176.094 0.079 0.000 1.043 23 V CA 0.344 62.676 62.300 0.052 0.000 0.906 23 V CB 0.576 32.422 31.823 0.040 0.000 0.995 23 V HN 0.719 nan 8.190 nan 0.000 0.467 24 T N 2.981 117.580 114.554 0.076 0.000 2.768 24 T HA 0.327 4.677 4.350 -0.000 0.000 0.268 24 T C 0.256 175.002 174.700 0.077 0.000 0.969 24 T CA -0.338 61.807 62.100 0.075 0.000 1.008 24 T CB 1.593 70.495 68.868 0.057 0.000 1.371 24 T HN 0.609 nan 8.240 nan 0.000 0.587 25 T N 1.455 116.044 114.554 0.058 0.000 2.866 25 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 25 T C 1.292 176.039 174.700 0.078 0.000 1.005 25 T CA 1.352 63.486 62.100 0.056 0.000 1.162 25 T CB -0.238 68.654 68.868 0.041 0.000 0.968 25 T HN 1.156 nan 8.240 nan 0.000 0.530 26 G N 3.503 112.364 108.800 0.103 0.000 2.217 26 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 26 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 26 G C -0.041 174.935 174.900 0.125 0.000 0.990 26 G CA -0.167 45.009 45.100 0.127 0.000 0.627 26 G HN 0.663 nan 8.290 nan 0.000 0.522 27 D N 0.197 120.659 120.400 0.104 0.000 2.387 27 D HA 0.692 5.332 4.640 -0.000 0.000 0.251 27 D C 0.852 177.193 176.300 0.068 0.000 1.141 27 D CA 0.108 54.166 54.000 0.096 0.000 0.987 27 D CB 1.299 42.149 40.800 0.083 0.000 1.116 27 D HN 0.362 nan 8.370 nan 0.000 0.491 28 I N -0.324 120.277 120.570 0.052 0.000 2.785 28 I HA 0.429 4.599 4.170 -0.000 0.000 0.302 28 I C -0.742 175.340 176.117 -0.058 0.000 1.069 28 I CA -1.033 60.221 61.300 -0.076 0.000 1.045 28 I CB 2.397 40.309 38.000 -0.147 0.000 1.236 28 I HN -0.109 nan 8.210 nan 0.000 0.429 29 V N 2.623 122.413 119.914 -0.207 0.000 2.612 29 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 29 V C -0.546 175.275 176.094 -0.455 0.000 1.059 29 V CA -0.387 61.728 62.300 -0.309 0.000 0.886 29 V CB 1.990 33.612 31.823 -0.335 0.000 1.007 29 V HN 0.794 nan 8.190 nan 0.000 0.426 30 T N 4.990 119.238 114.554 -0.511 0.000 2.841 30 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 30 T C -0.941 173.264 174.700 -0.825 0.000 1.000 30 T CA -0.229 61.508 62.100 -0.605 0.000 0.977 30 T CB 1.148 69.687 68.868 -0.547 0.000 0.979 30 T HN 0.281 nan 8.240 nan 0.000 0.446 31 F N 2.291 121.975 119.950 -0.445 0.000 2.427 31 F HA 0.621 5.148 4.527 0.000 0.000 0.346 31 F C -0.439 175.034 175.800 -0.545 0.000 1.120 31 F CA -1.192 56.587 58.000 -0.369 0.000 1.033 31 F CB 0.951 39.796 39.000 -0.258 0.000 1.126 31 F HN 0.437 nan 8.300 nan 0.000 0.462 32 F N 1.584 121.499 119.950 -0.059 0.000 2.444 32 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 32 F C 0.245 175.885 175.800 -0.266 0.000 1.121 32 F CA -0.670 57.242 58.000 -0.147 0.000 0.997 32 F CB 1.976 40.918 39.000 -0.096 0.000 1.130 32 F HN 0.293 nan 8.300 nan 0.000 0.454 33 S N 0.943 116.509 115.700 -0.224 0.000 2.473 33 S HA 0.394 4.864 4.470 -0.000 0.000 0.307 33 S C 0.366 174.874 174.600 -0.153 0.000 1.094 33 S CA -0.522 57.459 58.200 -0.365 0.000 1.070 33 S CB 1.005 63.645 63.200 -0.934 0.000 1.019 33 S HN 0.655 nan 8.310 nan 0.000 0.480 34 S N 2.910 118.559 115.700 -0.084 0.000 2.614 34 S HA 0.641 5.111 4.470 -0.000 0.000 0.230 34 S C 0.268 174.848 174.600 -0.034 0.000 0.952 34 S CA -0.074 58.100 58.200 -0.043 0.000 0.949 34 S CB -0.148 63.035 63.200 -0.029 0.000 0.786 34 S HN 1.069 nan 8.310 nan 0.000 0.478 35 A N 0.485 123.279 122.820 -0.044 0.000 2.612 35 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 35 A C -1.876 175.696 177.584 -0.020 0.000 1.075 35 A CA -0.744 51.281 52.037 -0.020 0.000 0.680 35 A CB 1.395 20.398 19.000 0.005 0.000 1.279 35 A HN 0.565 nan 8.150 nan 0.000 0.411 36 L N 1.083 122.278 121.223 -0.047 0.000 2.528 36 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 36 L C -1.406 175.397 176.870 -0.111 0.000 0.961 36 L CA -0.131 54.639 54.840 -0.117 0.000 0.866 36 L CB 1.616 43.557 42.059 -0.196 0.000 1.248 36 L HN 0.718 nan 8.230 nan 0.000 0.404 37 N N 6.414 125.034 118.700 -0.132 0.000 2.696 37 N HA 0.282 5.022 4.740 -0.000 0.000 0.246 37 N C 0.163 175.605 175.510 -0.113 0.000 1.057 37 N CA -0.613 52.380 53.050 -0.096 0.000 0.867 37 N CB 1.159 39.606 38.487 -0.066 0.000 1.141 37 N HN 0.433 nan 8.380 nan 0.000 0.517 38 L N 0.600 121.770 121.223 -0.089 0.000 2.554 38 L HA 0.047 4.387 4.340 -0.000 0.000 0.226 38 L C 1.210 178.065 176.870 -0.024 0.000 1.137 38 L CA 1.059 55.867 54.840 -0.054 0.000 0.863 38 L CB -1.098 40.953 42.059 -0.013 0.000 0.985 38 L HN 0.472 nan 8.230 nan 0.000 0.451 39 S N -2.037 113.647 115.700 -0.027 0.000 2.499 39 S HA 0.509 4.979 4.470 -0.000 0.000 0.238 39 S C 1.139 175.726 174.600 -0.022 0.000 1.205 39 S CA 0.039 58.230 58.200 -0.016 0.000 1.203 39 S CB 0.786 63.981 63.200 -0.008 0.000 0.954 39 S HN 0.129 nan 8.310 nan 0.000 0.484 40 A N 1.469 124.270 122.820 -0.032 0.000 1.861 40 A HA 0.730 5.050 4.320 -0.000 0.000 0.212 40 A C 1.391 178.960 177.584 -0.025 0.000 1.199 40 A CA 0.882 52.900 52.037 -0.033 0.000 0.613 40 A CB -0.597 18.373 19.000 -0.050 0.000 0.846 40 A HN 1.508 nan 8.150 nan 0.000 0.446 41 G N -2.706 106.080 108.800 -0.024 0.000 2.356 41 G HA2 0.547 4.507 3.960 -0.000 0.000 0.266 41 G HA3 0.547 4.507 3.960 -0.000 0.000 0.266 41 G C -0.709 174.181 174.900 -0.017 0.000 1.312 41 G CA -0.132 44.958 45.100 -0.018 0.000 0.922 41 G HN 1.222 nan 8.290 nan 0.000 0.480 42 A N -0.772 122.039 122.820 -0.015 0.000 2.303 42 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 42 A C 0.629 178.202 177.584 -0.017 0.000 1.149 42 A CA 0.514 52.542 52.037 -0.014 0.000 0.822 42 A CB 0.971 19.965 19.000 -0.011 0.000 1.131 42 A HN 2.139 nan 8.150 nan 0.000 0.493 43 G N -0.118 108.672 108.800 -0.017 0.000 2.389 43 G HA2 0.484 4.444 3.960 -0.000 0.000 0.328 43 G HA3 0.484 4.444 3.960 -0.000 0.000 0.328 43 G C -0.127 174.765 174.900 -0.014 0.000 1.133 43 G CA -0.287 44.803 45.100 -0.018 0.000 0.891 43 G HN 0.659 nan 8.290 nan 0.000 0.485 44 S N 2.130 117.824 115.700 -0.011 0.000 3.208 44 S HA 0.242 4.712 4.470 -0.000 0.000 0.195 44 S C -1.079 173.521 174.600 0.001 0.000 1.394 44 S CA -0.750 57.446 58.200 -0.006 0.000 1.127 44 S CB 0.897 64.094 63.200 -0.005 0.000 1.282 44 S HN 0.656 nan 8.310 nan 0.000 0.513 45 P HA 0.104 nan 4.420 nan 0.000 0.245 45 P C -0.450 176.838 177.300 -0.019 0.000 1.199 45 P CA 0.019 63.110 63.100 -0.015 0.000 0.807 45 P CB 0.153 31.839 31.700 -0.024 0.000 1.002 46 N N 1.061 119.755 118.700 -0.011 0.000 2.458 46 N HA 0.088 4.828 4.740 -0.000 0.000 0.270 46 N C 0.443 175.945 175.510 -0.013 0.000 1.102 46 N CA -0.362 52.680 53.050 -0.013 0.000 0.967 46 N CB 0.462 38.952 38.487 0.005 0.000 1.078 46 N HN -0.044 nan 8.380 nan 0.000 0.471 47 N N 0.316 119.006 118.700 -0.016 0.000 2.250 47 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 47 N C -0.460 175.020 175.510 -0.050 0.000 1.017 47 N CA 0.932 53.960 53.050 -0.037 0.000 0.866 47 N CB 0.476 38.932 38.487 -0.052 0.000 0.985 47 N HN 0.413 nan 8.380 nan 0.000 0.429 48 T N -0.540 113.999 114.554 -0.024 0.000 3.041 48 T HA 0.713 5.063 4.350 -0.000 0.000 0.321 48 T C -1.602 173.150 174.700 0.087 0.000 1.184 48 T CA -0.787 61.311 62.100 -0.003 0.000 1.050 48 T CB 2.010 70.718 68.868 -0.268 0.000 1.159 48 T HN 0.067 nan 8.240 nan 0.000 0.469 49 A N 3.099 125.982 122.820 0.103 0.000 2.422 49 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 49 A C -1.758 175.867 177.584 0.068 0.000 1.041 49 A CA -0.612 51.439 52.037 0.024 0.000 0.708 49 A CB 0.957 19.981 19.000 0.040 0.000 1.257 49 A HN 0.569 nan 8.150 nan 0.000 0.414 50 L N 2.169 123.343 121.223 -0.081 0.000 2.333 50 L HA 0.523 4.863 4.340 -0.000 0.000 0.280 50 L C -0.534 176.262 176.870 -0.124 0.000 1.004 50 L CA -0.470 54.242 54.840 -0.214 0.000 0.820 50 L CB 1.206 42.919 42.059 -0.577 0.000 1.247 50 L HN 0.852 nan 8.230 nan 0.000 0.416 51 N N 3.194 121.880 118.700 -0.023 0.000 2.258 51 N HA 0.685 5.425 4.740 -0.000 0.000 0.299 51 N C -1.299 174.212 175.510 0.003 0.000 1.047 51 N CA -0.589 52.494 53.050 0.054 0.000 0.814 51 N CB 2.335 40.914 38.487 0.154 0.000 1.413 51 N HN 0.242 nan 8.380 nan 0.000 0.478 52 L N 2.274 123.486 121.223 -0.018 0.000 2.280 52 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 52 L C -0.990 175.841 176.870 -0.064 0.000 1.023 52 L CA -0.242 54.574 54.840 -0.040 0.000 0.819 52 L CB 0.798 42.792 42.059 -0.109 0.000 1.212 52 L HN 0.411 nan 8.230 nan 0.000 0.420 53 L N 1.920 123.082 121.223 -0.100 0.000 2.342 53 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 53 L C 0.531 177.365 176.870 -0.059 0.000 1.008 53 L CA -0.557 54.196 54.840 -0.145 0.000 0.818 53 L CB 2.060 43.956 42.059 -0.272 0.000 1.296 53 L HN 0.667 nan 8.230 nan 0.000 0.427 54 S N -0.084 115.599 115.700 -0.028 0.000 2.655 54 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 54 S C 0.754 175.345 174.600 -0.014 0.000 1.240 54 S CA -0.360 57.844 58.200 0.007 0.000 0.986 54 S CB 1.061 64.283 63.200 0.036 0.000 0.985 54 S HN 0.789 nan 8.310 nan 0.000 0.562 55 E N 0.022 120.222 120.200 -0.000 0.000 2.472 55 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 55 E C 0.746 177.343 176.600 -0.006 0.000 1.046 55 E CA 0.378 56.774 56.400 -0.006 0.000 0.871 55 E CB -0.129 29.573 29.700 0.003 0.000 0.806 55 E HN 0.589 nan 8.360 nan 0.000 0.533 56 N N -0.697 118.002 118.700 -0.001 0.000 2.280 56 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 56 N C 0.812 176.319 175.510 -0.005 0.000 1.109 56 N CA 0.828 53.879 53.050 0.001 0.000 0.855 56 N CB 1.334 39.828 38.487 0.012 0.000 0.974 56 N HN 0.299 nan 8.380 nan 0.000 0.482 57 G N 0.422 109.208 108.800 -0.024 0.000 2.175 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 57 G C 0.303 175.186 174.900 -0.028 0.000 0.982 57 G CA 0.168 45.242 45.100 -0.044 0.000 0.641 57 G HN 0.553 nan 8.290 nan 0.000 0.527 58 A N -0.366 122.459 122.820 0.008 0.000 2.445 58 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 58 A C 0.001 177.624 177.584 0.065 0.000 1.075 58 A CA 0.080 52.164 52.037 0.078 0.000 0.777 58 A CB 0.214 19.263 19.000 0.081 0.000 1.013 58 A HN 0.713 nan 8.150 nan 0.000 0.493 59 Y N 3.061 123.370 120.300 0.015 0.000 2.714 59 Y HA 0.122 4.672 4.550 0.000 0.000 0.333 59 Y C 1.091 177.086 175.900 0.157 0.000 1.220 59 Y CA -0.643 57.507 58.100 0.083 0.000 1.513 59 Y CB 0.373 38.886 38.460 0.089 0.000 1.435 59 Y HN 0.591 nan 8.280 nan 0.000 0.489 60 L N 1.714 123.063 121.223 0.209 0.000 1.978 60 L HA -0.195 4.145 4.340 -0.000 0.000 0.218 60 L C 0.396 177.435 176.870 0.282 0.000 1.075 60 L CA 1.663 56.667 54.840 0.274 0.000 0.767 60 L CB -0.717 41.491 42.059 0.250 0.000 0.890 60 L HN 0.457 nan 8.230 nan 0.000 0.434 61 L N -1.881 119.407 121.223 0.109 0.000 2.438 61 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 61 L C -0.964 175.968 176.870 0.105 0.000 0.972 61 L CA -0.526 54.304 54.840 -0.017 0.000 0.831 61 L CB 1.540 43.365 42.059 -0.391 0.000 1.273 61 L HN 0.242 nan 8.230 nan 0.000 0.405 62 H N 4.914 123.996 119.070 0.020 0.000 2.505 62 H HA 0.724 5.280 4.556 -0.000 0.000 0.338 62 H C -1.394 173.786 175.328 -0.248 0.000 1.057 62 H CA -0.474 55.599 56.048 0.042 0.000 1.202 62 H CB 1.117 30.988 29.762 0.181 0.000 1.466 62 H HN 0.597 nan 8.280 nan 0.000 0.499 63 I N 4.608 124.776 120.570 -0.669 0.000 2.418 63 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 63 I C -0.703 174.893 176.117 -0.869 0.000 1.008 63 I CA -0.837 59.943 61.300 -0.866 0.000 1.104 63 I CB 1.670 39.329 38.000 -0.569 0.000 1.264 63 I HN 0.724 nan 8.210 nan 0.000 0.438 64 A N 6.624 128.860 122.820 -0.975 0.000 2.359 64 A HA 0.803 5.123 4.320 -0.000 0.000 0.303 64 A C -1.216 176.012 177.584 -0.594 0.000 1.066 64 A CA -0.339 51.328 52.037 -0.617 0.000 0.730 64 A CB 0.645 19.350 19.000 -0.492 0.000 1.211 64 A HN 0.490 nan 8.150 nan 0.000 0.439 65 F N 1.219 121.002 119.950 -0.279 0.000 2.404 65 F HA 0.611 5.138 4.527 -0.000 0.000 0.354 65 F C 0.806 176.516 175.800 -0.150 0.000 1.122 65 F CA -0.263 57.619 58.000 -0.197 0.000 1.080 65 F CB 1.755 40.634 39.000 -0.202 0.000 1.131 65 F HN 0.534 nan 8.300 nan 0.000 0.471 66 R N 3.190 123.694 120.500 0.007 0.000 2.352 66 R HA 0.360 4.700 4.340 -0.000 0.000 0.304 66 R C 0.506 176.815 176.300 0.015 0.000 1.104 66 R CA -0.406 55.690 56.100 -0.007 0.000 0.991 66 R CB 0.687 30.960 30.300 -0.046 0.000 1.140 66 R HN 0.588 nan 8.270 nan 0.000 0.540 67 L N 2.260 123.496 121.223 0.020 0.000 1.989 67 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 67 L C 2.638 179.515 176.870 0.012 0.000 1.071 67 L CA 1.811 56.663 54.840 0.021 0.000 0.749 67 L CB -0.438 41.623 42.059 0.004 0.000 0.890 67 L HN 0.643 nan 8.230 nan 0.000 0.431 68 Q N -0.009 119.792 119.800 0.001 0.000 2.181 68 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 68 Q C 1.438 177.437 176.000 -0.001 0.000 0.980 68 Q CA 1.907 57.709 55.803 -0.001 0.000 0.862 68 Q CB -0.612 28.123 28.738 -0.005 0.000 0.905 68 Q HN 0.620 nan 8.270 nan 0.000 0.429 69 E N 0.930 121.127 120.200 -0.005 0.000 2.479 69 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 69 E C -0.145 176.454 176.600 -0.002 0.000 1.049 69 E CA -0.266 56.129 56.400 -0.008 0.000 0.870 69 E CB -0.024 29.664 29.700 -0.021 0.000 0.944 69 E HN 0.338 nan 8.360 nan 0.000 0.492 70 N N 1.211 119.916 118.700 0.010 0.000 2.686 70 N HA -0.187 4.553 4.740 -0.000 0.000 0.261 70 N C -1.356 174.165 175.510 0.018 0.000 1.001 70 N CA 0.489 53.553 53.050 0.024 0.000 0.764 70 N CB -0.842 37.660 38.487 0.025 0.000 0.898 70 N HN -0.043 nan 8.380 nan 0.000 0.544 71 V N 1.023 120.938 119.914 0.002 0.000 3.232 71 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 71 V C 0.034 176.074 176.094 -0.089 0.000 1.311 71 V CA -0.853 61.432 62.300 -0.024 0.000 1.061 71 V CB 2.342 34.146 31.823 -0.031 0.000 1.085 71 V HN 0.109 nan 8.190 nan 0.000 0.447 72 I N 1.193 121.680 120.570 -0.138 0.000 2.498 72 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 72 I C -1.050 174.883 176.117 -0.308 0.000 1.032 72 I CA -0.858 60.217 61.300 -0.375 0.000 1.073 72 I CB 2.079 39.833 38.000 -0.410 0.000 1.251 72 I HN 0.219 nan 8.210 nan 0.000 0.426 73 V N 5.987 125.587 119.914 -0.524 0.000 2.581 73 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 73 V C -0.861 174.852 176.094 -0.635 0.000 1.041 73 V CA -0.578 61.509 62.300 -0.356 0.000 0.907 73 V CB 1.823 33.478 31.823 -0.279 0.000 0.994 73 V HN 0.370 nan 8.190 nan 0.000 0.442 74 F N 3.531 123.375 119.950 -0.177 0.000 2.507 74 F HA 0.655 5.182 4.527 -0.000 0.000 0.328 74 F C 0.250 176.028 175.800 -0.037 0.000 1.136 74 F CA -0.411 57.464 58.000 -0.208 0.000 0.930 74 F CB 1.650 40.535 39.000 -0.191 0.000 1.166 74 F HN 0.466 nan 8.300 nan 0.000 0.436 75 N N 0.342 119.078 118.700 0.062 0.000 3.316 75 N HA 0.691 5.431 4.740 -0.000 0.000 0.300 75 N C -1.548 174.205 175.510 0.406 0.000 1.567 75 N CA -0.583 52.609 53.050 0.235 0.000 0.821 75 N CB 2.332 40.767 38.487 -0.086 0.000 1.748 75 N HN 0.468 nan 8.380 nan 0.000 0.603 76 S N -0.730 115.325 115.700 0.592 0.000 2.615 76 S HA 0.785 5.255 4.470 -0.000 0.000 0.269 76 S C -1.560 173.324 174.600 0.474 0.000 1.161 76 S CA -0.881 57.671 58.200 0.586 0.000 0.817 76 S CB 2.620 66.113 63.200 0.488 0.000 1.131 76 S HN 0.795 nan 8.310 nan 0.000 0.467 77 R N 0.204 120.842 120.500 0.230 0.000 2.858 77 R HA 0.303 4.643 4.340 -0.000 0.000 0.252 77 R C -1.969 174.328 176.300 -0.006 0.000 1.063 77 R CA -0.878 55.214 56.100 -0.013 0.000 0.955 77 R CB 0.479 30.509 30.300 -0.450 0.000 1.259 77 R HN 0.461 nan 8.270 nan 0.000 0.477 78 Q N 1.703 121.495 119.800 -0.013 0.000 2.368 78 Q HA 0.331 4.671 4.340 -0.000 0.000 0.237 78 Q C -2.121 173.856 176.000 -0.038 0.000 0.987 78 Q CA -1.641 54.166 55.803 0.005 0.000 0.896 78 Q CB 0.760 29.502 28.738 0.006 0.000 1.241 78 Q HN 0.453 nan 8.270 nan 0.000 0.485 79 P HA -0.054 nan 4.420 nan 0.000 0.267 79 P C -0.593 176.672 177.300 -0.058 0.000 1.200 79 P CA 0.092 63.182 63.100 -0.017 0.000 0.772 79 P CB 0.321 32.023 31.700 0.002 0.000 0.855 80 N N -0.735 117.914 118.700 -0.084 0.000 2.699 80 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 80 N C -0.316 175.137 175.510 -0.094 0.000 0.993 80 N CA 1.441 54.438 53.050 -0.089 0.000 0.759 80 N CB -1.220 37.236 38.487 -0.053 0.000 0.906 80 N HN 0.563 nan 8.380 nan 0.000 0.541 81 A N -0.291 122.445 122.820 -0.141 0.000 2.593 81 A HA 0.834 5.154 4.320 -0.000 0.000 0.290 81 A C -2.441 175.032 177.584 -0.186 0.000 1.126 81 A CA -1.045 50.919 52.037 -0.121 0.000 0.695 81 A CB 1.828 20.777 19.000 -0.086 0.000 1.290 81 A HN 0.048 nan 8.150 nan 0.000 0.414 82 P HA 0.226 nan 4.420 nan 0.000 0.276 82 P C -0.760 176.483 177.300 -0.095 0.000 1.252 82 P CA -0.296 62.739 63.100 -0.109 0.000 0.802 82 P CB 0.488 32.177 31.700 -0.018 0.000 1.035 83 W N 0.474 121.731 121.300 -0.073 0.000 2.158 83 W HA 0.123 4.783 4.660 -0.000 0.000 0.339 83 W C 0.907 177.415 176.519 -0.020 0.000 1.294 83 W CA -0.564 56.736 57.345 -0.075 0.000 1.231 83 W CB 0.282 29.682 29.460 -0.100 0.000 1.143 83 W HN 0.197 nan 8.180 nan 0.000 0.571 84 L N 1.860 123.313 121.223 0.384 0.000 2.994 84 L HA 0.393 4.733 4.340 -0.000 0.000 0.198 84 L C 0.088 177.071 176.870 0.187 0.000 1.530 84 L CA -1.235 53.745 54.840 0.232 0.000 1.565 84 L CB -0.826 41.364 42.059 0.218 0.000 2.470 84 L HN -0.034 nan 8.230 nan 0.000 0.564 85 V N 1.018 121.020 119.914 0.147 0.000 2.450 85 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 85 V C 0.191 176.367 176.094 0.137 0.000 1.019 85 V CA -0.151 62.213 62.300 0.107 0.000 1.062 85 V CB -0.391 31.473 31.823 0.068 0.000 0.979 85 V HN 0.703 nan 8.190 nan 0.000 0.477 86 E N 5.404 125.662 120.200 0.097 0.000 2.109 86 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 86 E C -0.528 176.140 176.600 0.114 0.000 0.954 86 E CA -0.889 55.572 56.400 0.102 0.000 0.779 86 E CB 1.104 30.796 29.700 -0.014 0.000 1.093 86 E HN 0.591 nan 8.360 nan 0.000 0.401 87 Q N 2.944 122.869 119.800 0.209 0.000 2.396 87 Q HA 0.354 4.694 4.340 -0.000 0.000 0.221 87 Q C 0.043 176.162 176.000 0.199 0.000 1.025 87 Q CA -0.049 55.862 55.803 0.180 0.000 0.946 87 Q CB 1.141 30.011 28.738 0.220 0.000 1.224 87 Q HN 0.731 nan 8.270 nan 0.000 0.539 88 R N -1.526 119.061 120.500 0.146 0.000 2.629 88 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 88 R C -1.480 174.881 176.300 0.101 0.000 1.051 88 R CA -0.768 55.420 56.100 0.147 0.000 0.895 88 R CB 0.572 30.905 30.300 0.054 0.000 1.246 88 R HN 0.254 nan 8.270 nan 0.000 0.459 89 V N 1.756 121.746 119.914 0.127 0.000 2.444 89 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 89 V C -0.004 176.114 176.094 0.040 0.000 1.022 89 V CA -0.667 61.676 62.300 0.071 0.000 0.850 89 V CB 1.997 33.879 31.823 0.099 0.000 0.992 89 V HN 0.877 nan 8.190 nan 0.000 0.426 90 S N 4.991 120.706 115.700 0.024 0.000 2.565 90 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 90 S C 0.331 174.947 174.600 0.027 0.000 1.326 90 S CA -0.301 57.911 58.200 0.020 0.000 1.045 90 S CB 0.251 63.459 63.200 0.015 0.000 0.918 90 S HN 0.892 nan 8.310 nan 0.000 0.505 91 N N 0.871 119.591 118.700 0.034 0.000 2.454 91 N HA -0.130 4.610 4.740 -0.000 0.000 0.280 91 N C 0.468 176.022 175.510 0.074 0.000 1.515 91 N CA 0.146 53.226 53.050 0.050 0.000 0.892 91 N CB -0.497 38.015 38.487 0.042 0.000 0.892 91 N HN 0.385 nan 8.380 nan 0.000 0.475 92 V N 3.350 123.333 119.914 0.114 0.000 2.221 92 V HA -0.227 3.893 4.120 -0.000 0.000 0.242 92 V C 2.515 178.763 176.094 0.256 0.000 1.041 92 V CA 2.578 65.004 62.300 0.210 0.000 0.995 92 V CB -0.986 31.001 31.823 0.274 0.000 0.635 92 V HN 0.827 nan 8.190 nan 0.000 0.448 93 A N 0.303 123.267 122.820 0.240 0.000 1.971 93 A HA -0.359 3.961 4.320 -0.000 0.000 0.222 93 A C 2.012 179.708 177.584 0.186 0.000 1.182 93 A CA 2.622 54.806 52.037 0.245 0.000 0.649 93 A CB -1.184 17.905 19.000 0.147 0.000 0.818 93 A HN 0.740 nan 8.150 nan 0.000 0.458 94 N N -0.784 117.983 118.700 0.111 0.000 2.364 94 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 94 N C 1.466 176.996 175.510 0.033 0.000 1.022 94 N CA 1.042 54.133 53.050 0.067 0.000 0.883 94 N CB -0.065 38.448 38.487 0.044 0.000 0.965 94 N HN 0.537 nan 8.380 nan 0.000 0.438 95 Q N -0.239 119.549 119.800 -0.021 0.000 2.331 95 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 95 Q C 0.766 176.625 176.000 -0.235 0.000 0.944 95 Q CA 0.779 56.485 55.803 -0.161 0.000 0.892 95 Q CB -0.114 28.455 28.738 -0.282 0.000 0.983 95 Q HN 0.412 nan 8.270 nan 0.000 0.482 96 F N 0.401 120.416 119.950 0.108 0.000 2.732 96 F HA 0.248 4.775 4.527 -0.000 0.000 0.303 96 F C 0.793 176.636 175.800 0.072 0.000 1.110 96 F CA -0.618 57.440 58.000 0.097 0.000 1.355 96 F CB 0.083 39.142 39.000 0.097 0.000 1.081 96 F HN -0.104 nan 8.300 nan 0.000 0.565 97 I N 0.871 121.545 120.570 0.174 0.000 2.587 97 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 97 I C 1.212 177.395 176.117 0.109 0.000 1.134 97 I CA 0.631 62.007 61.300 0.125 0.000 1.410 97 I CB -0.239 37.811 38.000 0.083 0.000 1.392 97 I HN 0.425 nan 8.210 nan 0.000 0.545 98 G N 3.470 112.333 108.800 0.104 0.000 2.173 98 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.174 98 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.174 98 G C 0.350 175.314 174.900 0.108 0.000 1.025 98 G CA 0.191 45.344 45.100 0.089 0.000 0.706 98 G HN 0.587 nan 8.290 nan 0.000 0.499 99 S N -0.837 114.939 115.700 0.128 0.000 2.696 99 S HA 0.573 5.043 4.470 -0.000 0.000 0.172 99 S C 1.649 176.297 174.600 0.080 0.000 0.767 99 S CA 1.382 59.661 58.200 0.132 0.000 0.856 99 S CB 0.038 63.343 63.200 0.176 0.000 0.782 99 S HN 2.241 nan 8.310 nan 0.000 0.582 100 G N 0.295 109.131 108.800 0.060 0.000 2.756 100 G HA2 0.265 4.225 3.960 -0.000 0.000 0.272 100 G HA3 0.265 4.225 3.960 -0.000 0.000 0.272 100 G C 0.794 175.706 174.900 0.021 0.000 1.128 100 G CA 0.249 45.371 45.100 0.037 0.000 1.145 100 G HN 1.514 nan 8.290 nan 0.000 0.545 101 G N -0.467 108.336 108.800 0.006 0.000 2.162 101 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.260 101 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.260 101 G C 0.294 175.185 174.900 -0.014 0.000 0.976 101 G CA 1.496 46.591 45.100 -0.008 0.000 0.655 101 G HN 2.232 nan 8.290 nan 0.000 0.533 102 K N -1.837 118.559 120.400 -0.007 0.000 2.578 102 K HA 0.813 5.133 4.320 -0.000 0.000 0.269 102 K C -0.776 175.829 176.600 0.008 0.000 0.941 102 K CA -0.512 55.766 56.287 -0.015 0.000 0.847 102 K CB 1.450 33.955 32.500 0.008 0.000 1.397 102 K HN 1.367 nan 8.250 nan 0.000 0.422 103 A N 2.547 125.338 122.820 -0.048 0.000 2.515 103 A HA 0.809 5.129 4.320 -0.000 0.000 0.296 103 A C -1.485 176.072 177.584 -0.045 0.000 1.094 103 A CA -0.960 51.093 52.037 0.026 0.000 0.718 103 A CB 2.076 21.125 19.000 0.082 0.000 1.307 103 A HN 0.828 nan 8.150 nan 0.000 0.408 104 M N 2.205 121.826 119.600 0.035 0.000 2.263 104 M HA 0.612 5.092 4.480 -0.000 0.000 0.295 104 M C -2.078 174.206 176.300 -0.027 0.000 1.028 104 M CA -0.524 54.716 55.300 -0.100 0.000 0.921 104 M CB 1.704 34.264 32.600 -0.066 0.000 1.601 104 M HN 0.426 nan 8.290 nan 0.000 0.440 105 V N 3.758 123.642 119.914 -0.051 0.000 2.448 105 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 105 V C -0.344 175.765 176.094 0.025 0.000 1.025 105 V CA -0.450 61.917 62.300 0.112 0.000 0.859 105 V CB 1.940 33.937 31.823 0.290 0.000 0.988 105 V HN 0.911 nan 8.190 nan 0.000 0.431 106 T N 3.974 118.538 114.554 0.016 0.000 2.841 106 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 106 T C -0.615 174.051 174.700 -0.056 0.000 1.000 106 T CA -0.466 61.560 62.100 -0.123 0.000 0.977 106 T CB 1.921 70.669 68.868 -0.201 0.000 0.979 106 T HN 0.331 nan 8.240 nan 0.000 0.446 107 V N 3.808 123.622 119.914 -0.168 0.000 2.407 107 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 107 V C -1.024 174.969 176.094 -0.168 0.000 1.018 107 V CA -0.826 61.444 62.300 -0.050 0.000 0.842 107 V CB 0.785 32.602 31.823 -0.010 0.000 0.996 107 V HN 0.800 nan 8.190 nan 0.000 0.426 108 F N 2.678 122.615 119.950 -0.021 0.000 2.410 108 F HA 0.409 4.936 4.527 -0.000 0.000 0.349 108 F C 0.536 176.209 175.800 -0.211 0.000 1.117 108 F CA -0.473 57.414 58.000 -0.189 0.000 1.104 108 F CB 1.274 40.029 39.000 -0.409 0.000 1.122 108 F HN 0.405 nan 8.300 nan 0.000 0.483 109 D N 3.040 123.473 120.400 0.055 0.000 2.479 109 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 109 D C 0.250 176.530 176.300 -0.033 0.000 1.131 109 D CA -0.183 53.858 54.000 0.069 0.000 0.916 109 D CB 0.024 40.928 40.800 0.175 0.000 1.022 109 D HN 0.439 nan 8.370 nan 0.000 0.515 110 H N 3.068 122.182 119.070 0.074 0.000 2.842 110 H HA 0.217 4.773 4.556 -0.000 0.000 0.312 110 H C 1.797 177.106 175.328 -0.032 0.000 1.137 110 H CA 0.441 56.507 56.048 0.030 0.000 1.176 110 H CB -0.065 29.712 29.762 0.024 0.000 1.361 110 H HN 0.717 nan 8.280 nan 0.000 0.557 111 G N 2.053 110.866 108.800 0.022 0.000 4.861 111 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.226 111 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.226 111 G C 1.205 176.060 174.900 -0.074 0.000 1.350 111 G CA 0.818 45.905 45.100 -0.021 0.000 1.018 111 G HN 0.575 nan 8.290 nan 0.000 0.712 112 D N 1.210 121.587 120.400 -0.038 0.000 2.349 112 D HA 0.246 4.886 4.640 -0.000 0.000 0.214 112 D C 0.842 177.105 176.300 -0.061 0.000 1.063 112 D CA 0.700 54.670 54.000 -0.050 0.000 0.847 112 D CB 0.410 41.196 40.800 -0.023 0.000 0.933 112 D HN 0.593 nan 8.370 nan 0.000 0.513 113 K N -0.872 119.490 120.400 -0.062 0.000 2.548 113 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 113 K C -1.794 174.783 176.600 -0.039 0.000 1.006 113 K CA -0.783 55.503 56.287 -0.002 0.000 0.892 113 K CB 1.878 34.440 32.500 0.104 0.000 1.499 113 K HN -0.188 nan 8.250 nan 0.000 0.433 114 Y N 1.443 121.891 120.300 0.247 0.000 2.326 114 Y HA 0.229 4.779 4.550 -0.000 0.000 0.329 114 Y C -0.363 175.658 175.900 0.202 0.000 0.973 114 Y CA -0.626 57.592 58.100 0.196 0.000 1.162 114 Y CB 2.021 40.617 38.460 0.226 0.000 1.147 114 Y HN 0.395 nan 8.280 nan 0.000 0.456 115 Q N 3.292 123.292 119.800 0.334 0.000 2.296 115 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 115 Q C -1.553 174.637 176.000 0.315 0.000 0.942 115 Q CA -0.535 55.457 55.803 0.315 0.000 0.939 115 Q CB 1.000 29.961 28.738 0.371 0.000 1.198 115 Q HN 0.542 nan 8.270 nan 0.000 0.429 116 V N 4.998 125.043 119.914 0.219 0.000 2.398 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 116 V C -0.418 175.790 176.094 0.191 0.000 1.026 116 V CA -0.636 61.794 62.300 0.217 0.000 0.868 116 V CB 1.656 33.627 31.823 0.247 0.000 0.982 116 V HN 0.597 nan 8.190 nan 0.000 0.443 117 V N 5.868 125.907 119.914 0.208 0.000 2.495 117 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 117 V C -0.332 175.835 176.094 0.123 0.000 1.031 117 V CA -0.589 61.812 62.300 0.168 0.000 0.871 117 V CB 2.059 34.023 31.823 0.235 0.000 0.988 117 V HN 0.588 nan 8.190 nan 0.000 0.432 118 I N 4.800 125.414 120.570 0.074 0.000 2.347 118 I HA 0.410 4.580 4.170 -0.000 0.000 0.283 118 I C 0.773 176.912 176.117 0.037 0.000 1.058 118 I CA 0.285 61.602 61.300 0.029 0.000 1.202 118 I CB -0.536 37.380 38.000 -0.139 0.000 1.386 118 I HN 0.938 nan 8.210 nan 0.000 0.475 119 N N 4.439 123.182 118.700 0.073 0.000 2.945 119 N HA -0.268 4.472 4.740 -0.000 0.000 0.209 119 N C 0.623 176.179 175.510 0.077 0.000 0.546 119 N CA 1.714 54.814 53.050 0.083 0.000 1.825 119 N CB -0.512 38.035 38.487 0.099 0.000 1.560 119 N HN 0.679 nan 8.380 nan 0.000 0.369 120 E N 0.848 121.089 120.200 0.069 0.000 2.539 120 E HA 0.157 4.507 4.350 -0.000 0.000 0.215 120 E C -0.347 176.286 176.600 0.056 0.000 0.965 120 E CA -0.044 56.397 56.400 0.067 0.000 1.019 120 E CB 0.824 30.558 29.700 0.058 0.000 1.059 120 E HN 0.186 nan 8.360 nan 0.000 0.496 121 K N 2.100 122.526 120.400 0.044 0.000 2.248 121 K HA 0.190 4.510 4.320 -0.000 0.000 0.281 121 K C -0.677 175.944 176.600 0.035 0.000 1.054 121 K CA -0.059 56.245 56.287 0.028 0.000 0.903 121 K CB 1.089 33.594 32.500 0.009 0.000 1.077 121 K HN -0.202 nan 8.250 nan 0.000 0.474 122 T N 3.114 117.688 114.554 0.034 0.000 2.814 122 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 122 T C 1.262 175.968 174.700 0.010 0.000 0.956 122 T CA -0.467 61.657 62.100 0.040 0.000 1.123 122 T CB 0.982 69.865 68.868 0.025 0.000 0.902 122 T HN 0.552 nan 8.240 nan 0.000 0.528 123 V N 2.332 122.249 119.914 0.004 0.000 3.263 123 V HA 0.579 4.699 4.120 -0.000 0.000 0.248 123 V C 0.511 176.531 176.094 -0.124 0.000 1.145 123 V CA 0.277 62.555 62.300 -0.037 0.000 1.107 123 V CB -0.202 31.625 31.823 0.006 0.000 0.797 123 V HN 0.772 nan 8.190 nan 0.000 0.467 124 I N -0.589 119.891 120.570 -0.151 0.000 2.842 124 I HA 0.369 4.539 4.170 -0.000 0.000 0.296 124 I C -1.298 174.769 176.117 -0.083 0.000 1.538 124 I CA -0.373 60.799 61.300 -0.213 0.000 0.994 124 I CB 2.247 39.910 38.000 -0.562 0.000 1.372 124 I HN -0.111 nan 8.210 nan 0.000 0.478 125 Q N 4.945 124.726 119.800 -0.032 0.000 2.302 125 Q HA 0.155 4.495 4.340 -0.000 0.000 0.332 125 Q C -0.999 175.061 176.000 0.100 0.000 0.913 125 Q CA -0.496 55.341 55.803 0.058 0.000 1.098 125 Q CB 0.119 28.873 28.738 0.027 0.000 1.236 125 Q HN 0.557 nan 8.270 nan 0.000 0.436 126 Y N 1.358 121.635 120.300 -0.037 0.000 3.121 126 Y HA -0.253 4.296 4.550 -0.000 0.000 0.357 126 Y C 0.033 175.986 175.900 0.088 0.000 1.250 126 Y CA 1.141 59.256 58.100 0.024 0.000 1.594 126 Y CB 0.472 38.992 38.460 0.100 0.000 1.145 126 Y HN -0.019 nan 8.280 nan 0.000 0.604 127 T N 7.927 122.238 114.554 -0.405 0.000 2.767 127 T HA 0.233 4.583 4.350 -0.000 0.000 0.288 127 T C -0.375 174.127 174.700 -0.330 0.000 0.963 127 T CA -0.969 60.974 62.100 -0.262 0.000 1.019 127 T CB 0.446 69.181 68.868 -0.221 0.000 0.923 127 T HN 0.426 nan 8.240 nan 0.000 0.468 128 K N 3.471 123.846 120.400 -0.042 0.000 2.430 128 K HA -0.001 4.319 4.320 -0.000 0.000 0.280 128 K C 1.331 177.967 176.600 0.061 0.000 1.063 128 K CA 0.119 56.470 56.287 0.107 0.000 1.071 128 K CB 0.527 33.042 32.500 0.025 0.000 0.899 128 K HN 0.660 nan 8.250 nan 0.000 0.473 129 Q N 1.869 121.758 119.800 0.148 0.000 2.269 129 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 129 Q C 0.472 176.552 176.000 0.133 0.000 0.946 129 Q CA 0.802 56.673 55.803 0.114 0.000 0.877 129 Q CB 0.277 29.116 28.738 0.169 0.000 0.963 129 Q HN 0.554 nan 8.270 nan 0.000 0.472 130 I N -0.039 120.643 120.570 0.187 0.000 2.730 130 I HA 0.262 4.432 4.170 -0.000 0.000 0.298 130 I C -0.481 175.725 176.117 0.150 0.000 1.089 130 I CA -0.656 60.737 61.300 0.154 0.000 1.041 130 I CB 2.462 40.568 38.000 0.177 0.000 1.235 130 I HN -0.159 nan 8.210 nan 0.000 0.423 131 S N 1.761 117.521 115.700 0.101 0.000 2.704 131 S HA 0.983 5.453 4.470 -0.000 0.000 0.305 131 S C -0.055 174.594 174.600 0.083 0.000 1.107 131 S CA -0.367 57.879 58.200 0.077 0.000 0.993 131 S CB 2.155 65.379 63.200 0.039 0.000 1.110 131 S HN 1.097 nan 8.310 nan 0.000 0.534 132 G N 0.587 109.431 108.800 0.073 0.000 2.359 132 G HA2 0.288 4.248 3.960 -0.000 0.000 0.303 132 G HA3 0.288 4.248 3.960 -0.000 0.000 0.303 132 G C -0.809 174.145 174.900 0.089 0.000 1.293 132 G CA -0.356 44.788 45.100 0.073 0.000 0.964 132 G HN 0.957 nan 8.290 nan 0.000 0.531 133 T N -1.619 112.981 114.554 0.076 0.000 2.867 133 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 133 T C 0.204 174.951 174.700 0.079 0.000 1.000 133 T CA -0.091 62.056 62.100 0.079 0.000 1.042 133 T CB 1.679 70.579 68.868 0.054 0.000 0.973 133 T HN 0.745 nan 8.240 nan 0.000 0.465 134 T N 2.652 117.258 114.554 0.087 0.000 2.761 134 T HA 0.349 4.699 4.350 -0.000 0.000 0.296 134 T C 1.305 176.012 174.700 0.012 0.000 0.934 134 T CA -0.436 61.696 62.100 0.052 0.000 1.091 134 T CB 0.804 69.704 68.868 0.053 0.000 0.896 134 T HN 0.862 nan 8.240 nan 0.000 0.515 135 S N 1.163 116.857 115.700 -0.011 0.000 2.578 135 S HA 0.325 4.795 4.470 -0.000 0.000 0.228 135 S C 0.613 175.175 174.600 -0.063 0.000 1.022 135 S CA -0.314 57.870 58.200 -0.027 0.000 0.967 135 S CB 0.236 63.427 63.200 -0.014 0.000 0.914 135 S HN 0.737 nan 8.310 nan 0.000 0.515 136 S N 0.565 116.219 115.700 -0.077 0.000 2.565 136 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 136 S C -1.485 173.061 174.600 -0.091 0.000 1.153 136 S CA -1.075 57.063 58.200 -0.103 0.000 0.835 136 S CB 1.049 64.197 63.200 -0.086 0.000 1.122 136 S HN 0.322 nan 8.310 nan 0.000 0.462 137 L N 1.589 122.764 121.223 -0.080 0.000 2.388 137 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 137 L C -0.409 176.472 176.870 0.019 0.000 0.998 137 L CA -0.879 53.960 54.840 -0.002 0.000 0.817 137 L CB 2.478 44.593 42.059 0.094 0.000 1.338 137 L HN 0.976 nan 8.230 nan 0.000 0.414 138 S N 0.104 115.828 115.700 0.040 0.000 2.548 138 S HA 0.670 5.140 4.470 -0.000 0.000 0.286 138 S C -1.472 173.209 174.600 0.136 0.000 1.098 138 S CA -0.694 57.549 58.200 0.072 0.000 0.930 138 S CB 2.157 65.382 63.200 0.041 0.000 1.070 138 S HN 0.546 nan 8.310 nan 0.000 0.480 139 Y N 2.104 122.402 120.300 -0.003 0.000 2.426 139 Y HA 0.500 5.050 4.550 -0.000 0.000 0.325 139 Y C -1.179 174.729 175.900 0.013 0.000 0.989 139 Y CA -1.545 56.545 58.100 -0.018 0.000 1.284 139 Y CB 0.447 38.906 38.460 -0.001 0.000 1.104 139 Y HN 0.905 nan 8.280 nan 0.000 0.481 140 N N 3.315 121.998 118.700 -0.028 0.000 2.417 140 N HA 0.725 5.465 4.740 -0.000 0.000 0.300 140 N C -1.094 174.292 175.510 -0.206 0.000 1.102 140 N CA -0.652 52.319 53.050 -0.132 0.000 0.886 140 N CB 1.637 40.144 38.487 0.032 0.000 1.203 140 N HN 0.432 nan 8.380 nan 0.000 0.496 141 S N -0.213 115.345 115.700 -0.237 0.000 2.618 141 S HA 0.398 4.868 4.470 -0.000 0.000 0.277 141 S C -0.839 173.700 174.600 -0.101 0.000 1.138 141 S CA -0.709 57.384 58.200 -0.179 0.000 0.844 141 S CB 2.064 65.100 63.200 -0.274 0.000 1.127 141 S HN 0.354 nan 8.310 nan 0.000 0.474 142 T N 2.322 116.835 114.554 -0.068 0.000 2.743 142 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 142 T C 0.018 174.688 174.700 -0.049 0.000 0.945 142 T CA -0.316 61.757 62.100 -0.046 0.000 1.030 142 T CB 0.535 69.384 68.868 -0.031 0.000 0.912 142 T HN 0.640 nan 8.240 nan 0.000 0.483 143 E N 2.565 122.739 120.200 -0.044 0.000 3.601 143 E HA -0.177 4.173 4.350 -0.000 0.000 0.255 143 E C 1.289 177.869 176.600 -0.032 0.000 0.855 143 E CA 0.954 57.331 56.400 -0.038 0.000 0.956 143 E CB -0.454 29.230 29.700 -0.028 0.000 0.892 143 E HN 1.063 nan 8.360 nan 0.000 0.575 144 G N 3.628 112.408 108.800 -0.032 0.000 2.200 144 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 144 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 144 G C 0.619 175.504 174.900 -0.025 0.000 0.993 144 G CA 1.077 46.163 45.100 -0.024 0.000 0.701 144 G HN 0.847 nan 8.290 nan 0.000 0.524 145 T N -3.046 111.488 114.554 -0.032 0.000 3.339 145 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 145 T C 0.492 175.161 174.700 -0.052 0.000 1.012 145 T CA 0.771 62.849 62.100 -0.036 0.000 0.937 145 T CB 0.843 69.691 68.868 -0.033 0.000 1.164 145 T HN 0.714 nan 8.240 nan 0.000 0.509 146 S N 1.311 116.983 115.700 -0.046 0.000 2.592 146 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 146 S C 1.432 175.971 174.600 -0.102 0.000 1.326 146 S CA -0.775 57.389 58.200 -0.059 0.000 1.024 146 S CB 0.100 63.313 63.200 0.023 0.000 0.921 146 S HN 0.575 nan 8.310 nan 0.000 0.527 147 I N 0.525 120.940 120.570 -0.258 0.000 3.578 147 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 147 I C -0.644 175.359 176.117 -0.189 0.000 1.280 147 I CA 0.017 61.110 61.300 -0.345 0.000 1.347 147 I CB -0.020 37.615 38.000 -0.608 0.000 1.051 147 I HN 0.237 nan 8.210 nan 0.000 0.460 148 F N 1.623 121.485 119.950 -0.146 0.000 2.557 148 F HA 0.525 5.052 4.527 0.000 0.000 0.336 148 F C 1.048 176.838 175.800 -0.016 0.000 1.058 148 F CA -2.151 55.764 58.000 -0.142 0.000 0.988 148 F CB 1.183 40.039 39.000 -0.241 0.000 1.275 148 F HN -0.057 nan 8.300 nan 0.000 0.488 149 S N -1.047 114.758 115.700 0.176 0.000 2.580 149 S HA 0.058 4.528 4.470 -0.000 0.000 0.261 149 S C 1.203 175.936 174.600 0.221 0.000 1.366 149 S CA 0.128 58.403 58.200 0.125 0.000 0.996 149 S CB 0.236 63.467 63.200 0.051 0.000 0.902 149 S HN 0.774 nan 8.310 nan 0.000 0.566 150 T N -2.075 112.579 114.554 0.166 0.000 2.915 150 T HA 0.031 4.381 4.350 -0.000 0.000 0.269 150 T C 0.526 175.384 174.700 0.264 0.000 1.071 150 T CA 0.551 62.764 62.100 0.189 0.000 1.132 150 T CB -0.467 68.456 68.868 0.091 0.000 0.878 150 T HN 0.431 nan 8.240 nan 0.000 0.479 151 V N 1.640 121.665 119.914 0.186 0.000 2.448 151 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 151 V C -0.523 175.625 176.094 0.090 0.000 1.025 151 V CA -0.993 61.405 62.300 0.163 0.000 0.859 151 V CB 1.951 33.832 31.823 0.096 0.000 0.988 151 V HN 0.179 nan 8.190 nan 0.000 0.431 152 V N 4.549 124.497 119.914 0.056 0.000 2.448 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 152 V C 0.089 176.223 176.094 0.066 0.000 1.025 152 V CA -0.657 61.608 62.300 -0.059 0.000 0.859 152 V CB 1.884 33.504 31.823 -0.339 0.000 0.988 152 V HN 0.925 nan 8.190 nan 0.000 0.431 153 E N 2.932 123.191 120.200 0.100 0.000 2.343 153 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 153 E C -0.265 176.461 176.600 0.210 0.000 1.047 153 E CA -0.315 56.176 56.400 0.152 0.000 0.874 153 E CB 1.610 31.382 29.700 0.119 0.000 1.033 153 E HN 0.785 nan 8.360 nan 0.000 0.409 154 A N 2.504 125.425 122.820 0.168 0.000 2.359 154 A HA 0.508 4.828 4.320 -0.000 0.000 0.303 154 A C -1.033 176.589 177.584 0.062 0.000 1.066 154 A CA -0.616 51.442 52.037 0.035 0.000 0.730 154 A CB 1.250 20.244 19.000 -0.010 0.000 1.211 154 A HN 0.354 nan 8.150 nan 0.000 0.439 155 V N 2.488 122.371 119.914 -0.051 0.000 2.448 155 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 155 V C 0.262 176.167 176.094 -0.314 0.000 1.025 155 V CA -0.134 62.070 62.300 -0.159 0.000 0.859 155 V CB 1.954 33.706 31.823 -0.117 0.000 0.988 155 V HN 1.079 nan 8.190 nan 0.000 0.431 156 T N 1.589 115.964 114.554 -0.299 0.000 2.829 156 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 156 T C -1.132 173.354 174.700 -0.356 0.000 0.999 156 T CA -0.553 61.409 62.100 -0.230 0.000 0.983 156 T CB 1.161 70.018 68.868 -0.019 0.000 0.968 156 T HN 0.356 nan 8.240 nan 0.000 0.446 157 Y N 2.089 122.369 120.300 -0.033 0.000 2.464 157 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 157 Y C 0.976 176.875 175.900 -0.001 0.000 0.969 157 Y CA -0.798 57.294 58.100 -0.014 0.000 1.270 157 Y CB 1.375 39.821 38.460 -0.023 0.000 1.103 157 Y HN 0.988 nan 8.280 nan 0.000 0.491 158 T N -1.652 112.975 114.554 0.121 0.000 2.932 158 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 158 T C 0.790 175.540 174.700 0.082 0.000 1.039 158 T CA -0.456 61.699 62.100 0.091 0.000 1.024 158 T CB 1.801 70.707 68.868 0.062 0.000 1.090 158 T HN 1.013 nan 8.240 nan 0.000 0.496 159 G N 0.362 109.204 108.800 0.070 0.000 2.141 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 159 G C 0.464 175.401 174.900 0.062 0.000 0.984 159 G CA 0.264 45.400 45.100 0.059 0.000 0.660 159 G HN 0.771 nan 8.290 nan 0.000 0.525 160 L N 0.470 121.737 121.223 0.074 0.000 1.899 160 L HA 0.332 4.672 4.340 -0.000 0.000 0.220 160 L C 2.569 179.474 176.870 0.058 0.000 1.091 160 L CA 1.511 56.393 54.840 0.070 0.000 0.781 160 L CB -1.094 41.016 42.059 0.085 0.000 0.886 160 L HN 0.496 nan 8.230 nan 0.000 0.430 161 A N 0.000 122.857 122.820 0.062 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.068 52.037 0.052 0.000 0.836 161 A CB 0.000 19.034 19.000 0.057 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486