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 2d2c_1_Q DATA FIRST_RESID 12 DATA SEQUENCE DMGRRQFMNL LAFGTVTGVA LGALYPLVKY FIPPSGGAVG GGTTAKDKLG DATA SEQUENCE NNVKVSKFLE SHNAGDRVLV QGLKGDPTYI VVESKEAIRD YGINAVCTHL DATA SEQUENCE GCVVPWNAAE NKFKCPCHGS QYDETGRVIR GPAPLSLALC HATVQDDNIV DATA SEQUENCE LTPWTETDFR TGEKPWWV 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.304 176.300 0.007 0.000 2.045 12 D CA 0.000 54.004 54.000 0.006 0.000 0.868 12 D CB 0.000 40.803 40.800 0.006 0.000 0.688 13 M N 1.020 120.626 119.600 0.009 0.000 2.219 13 M HA 0.459 4.939 4.480 -0.000 0.000 0.307 13 M C 1.312 177.620 176.300 0.013 0.000 1.116 13 M CA 0.944 56.250 55.300 0.010 0.000 1.181 13 M CB 0.889 33.496 32.600 0.012 0.000 1.410 13 M HN 0.306 nan 8.290 nan 0.000 0.454 14 G N -0.555 108.251 108.800 0.011 0.000 2.756 14 G HA2 0.299 4.259 3.960 -0.000 0.000 0.203 14 G HA3 0.299 4.259 3.960 -0.000 0.000 0.203 14 G C 0.596 175.507 174.900 0.018 0.000 2.015 14 G CA 0.172 45.279 45.100 0.012 0.000 0.835 14 G HN 0.591 nan 8.290 nan 0.000 0.648 15 R N -0.561 119.943 120.500 0.006 0.000 1.254 15 R HA -0.182 4.158 4.340 -0.000 0.000 0.021 15 R C 1.352 177.655 176.300 0.005 0.000 0.960 15 R CA 2.000 58.105 56.100 0.009 0.000 1.975 15 R CB -1.475 28.843 30.300 0.030 0.000 0.151 15 R HN 0.550 nan 8.270 nan 0.000 0.730 16 R N 2.859 123.400 120.500 0.068 0.000 4.576 16 R HA 0.098 4.438 4.340 -0.000 0.000 0.185 16 R C 0.185 176.556 176.300 0.119 0.000 1.837 16 R CA 0.121 56.324 56.100 0.171 0.000 1.520 16 R CB -0.212 30.248 30.300 0.267 0.000 1.403 16 R HN 0.335 nan 8.270 nan 0.000 0.831 17 Q N 0.565 120.325 119.800 -0.067 0.000 2.639 17 Q HA 0.065 4.405 4.340 -0.000 0.000 0.301 17 Q C -0.018 175.924 176.000 -0.096 0.000 1.029 17 Q CA 0.167 55.934 55.803 -0.059 0.000 0.936 17 Q CB -0.100 28.591 28.738 -0.079 0.000 1.354 17 Q HN 0.473 nan 8.270 nan 0.000 0.417 18 F N 0.405 120.363 119.950 0.014 0.000 2.074 18 F HA -0.211 4.316 4.527 -0.000 0.000 0.290 18 F C 2.064 177.874 175.800 0.016 0.000 1.118 18 F CA 0.916 58.926 58.000 0.016 0.000 1.199 18 F CB -0.503 38.503 39.000 0.011 0.000 1.012 18 F HN 0.318 nan 8.300 nan 0.000 0.472 19 M N 1.807 121.540 119.600 0.223 0.000 2.221 19 M HA -0.359 4.121 4.480 -0.000 0.000 0.247 19 M C 1.205 177.548 176.300 0.072 0.000 1.077 19 M CA 2.334 57.703 55.300 0.114 0.000 1.064 19 M CB -2.490 30.154 32.600 0.073 0.000 1.325 19 M HN 0.334 nan 8.290 nan 0.000 0.405 20 N N 0.918 119.650 118.700 0.053 0.000 2.717 20 N HA -0.091 4.649 4.740 -0.000 0.000 0.197 20 N C 0.949 176.500 175.510 0.068 0.000 1.215 20 N CA 1.130 54.193 53.050 0.022 0.000 0.949 20 N CB -0.928 37.569 38.487 0.016 0.000 0.999 20 N HN 0.715 nan 8.380 nan 0.000 0.448 21 L N -0.441 120.837 121.223 0.091 0.000 2.552 21 L HA 0.037 4.377 4.340 -0.000 0.000 0.227 21 L C 1.971 178.890 176.870 0.082 0.000 1.146 21 L CA 0.431 55.336 54.840 0.107 0.000 0.858 21 L CB -0.358 41.767 42.059 0.110 0.000 0.969 21 L HN 0.469 nan 8.230 nan 0.000 0.451 22 L N -3.518 117.733 121.223 0.046 0.000 2.500 22 L HA 0.369 4.709 4.340 -0.000 0.000 0.219 22 L C 2.588 179.446 176.870 -0.019 0.000 1.057 22 L CA 0.774 55.626 54.840 0.020 0.000 0.854 22 L CB -0.421 41.643 42.059 0.008 0.000 1.078 22 L HN -0.034 nan 8.230 nan 0.000 0.480 23 A N 1.055 123.833 122.820 -0.070 0.000 1.873 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 23 A C 1.800 179.201 177.584 -0.304 0.000 1.193 23 A CA 2.248 54.144 52.037 -0.236 0.000 0.629 23 A CB -0.918 17.878 19.000 -0.338 0.000 0.826 23 A HN 0.543 nan 8.150 nan 0.000 0.447 24 F N -0.878 119.078 119.950 0.009 0.000 2.717 24 F HA 0.247 4.774 4.527 -0.000 0.000 0.295 24 F C 2.420 178.225 175.800 0.008 0.000 1.117 24 F CA 0.037 58.041 58.000 0.007 0.000 1.361 24 F CB -0.516 38.487 39.000 0.005 0.000 1.112 24 F HN 0.248 nan 8.300 nan 0.000 0.594 25 G N -0.219 108.679 108.800 0.164 0.000 2.470 25 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 25 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 25 G C 1.682 176.625 174.900 0.071 0.000 1.121 25 G CA 1.689 46.851 45.100 0.103 0.000 0.766 25 G HN 0.406 nan 8.290 nan 0.000 0.553 26 T N -1.967 112.622 114.554 0.057 0.000 2.953 26 T HA 0.060 4.410 4.350 -0.000 0.000 0.247 26 T C 2.274 177.007 174.700 0.054 0.000 1.029 26 T CA 0.857 62.977 62.100 0.035 0.000 1.144 26 T CB -0.376 68.495 68.868 0.005 0.000 0.870 26 T HN -0.053 nan 8.240 nan 0.000 0.446 27 V N 3.396 123.358 119.914 0.080 0.000 2.220 27 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 27 V C 2.794 178.957 176.094 0.116 0.000 1.056 27 V CA 2.461 64.834 62.300 0.121 0.000 1.016 27 V CB -1.539 30.442 31.823 0.263 0.000 0.639 27 V HN 0.865 nan 8.190 nan 0.000 0.446 28 T N -1.834 112.801 114.554 0.135 0.000 3.928 28 T HA 0.287 4.637 4.350 -0.000 0.000 0.247 28 T C 0.911 175.646 174.700 0.059 0.000 0.955 28 T CA 0.701 62.850 62.100 0.083 0.000 0.935 28 T CB -0.234 68.676 68.868 0.070 0.000 1.180 28 T HN 0.572 nan 8.240 nan 0.000 0.660 29 G N -0.025 108.807 108.800 0.055 0.000 2.571 29 G HA2 0.115 4.075 3.960 -0.000 0.000 0.204 29 G HA3 0.115 4.075 3.960 -0.000 0.000 0.204 29 G C 1.070 175.991 174.900 0.035 0.000 1.315 29 G CA 0.199 45.321 45.100 0.036 0.000 0.593 29 G HN 0.413 nan 8.290 nan 0.000 1.002 30 V N 2.263 122.201 119.914 0.041 0.000 2.720 30 V HA -0.044 4.076 4.120 -0.000 0.000 0.256 30 V C 3.026 179.145 176.094 0.041 0.000 1.082 30 V CA 2.079 64.402 62.300 0.037 0.000 1.101 30 V CB -0.609 31.237 31.823 0.038 0.000 0.693 30 V HN 0.474 nan 8.190 nan 0.000 0.479 31 A N 0.585 123.432 122.820 0.044 0.000 1.826 31 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 31 A C 2.141 179.754 177.584 0.048 0.000 1.212 31 A CA 1.458 53.521 52.037 0.043 0.000 0.605 31 A CB -0.599 18.426 19.000 0.041 0.000 0.861 31 A HN 0.428 nan 8.150 nan 0.000 0.447 32 L N -0.196 121.053 121.223 0.044 0.000 2.064 32 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 32 L C 2.777 179.688 176.870 0.067 0.000 1.077 32 L CA 1.411 56.280 54.840 0.049 0.000 0.766 32 L CB -1.316 40.755 42.059 0.021 0.000 0.890 32 L HN 0.535 nan 8.230 nan 0.000 0.435 33 G N -0.062 108.769 108.800 0.051 0.000 2.480 33 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 33 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 33 G C 0.979 175.932 174.900 0.088 0.000 1.200 33 G CA 0.628 45.766 45.100 0.063 0.000 0.782 33 G HN 0.480 nan 8.290 nan 0.000 0.554 34 A N -0.254 122.606 122.820 0.067 0.000 3.056 34 A HA 0.683 5.003 4.320 -0.000 0.000 0.274 34 A C 0.546 178.170 177.584 0.067 0.000 1.661 34 A CA 0.234 52.308 52.037 0.060 0.000 1.363 34 A CB -0.288 18.736 19.000 0.040 0.000 1.139 34 A HN 0.839 nan 8.150 nan 0.000 0.598 35 L N -0.367 120.915 121.223 0.099 0.000 1.326 35 L HA 0.033 4.373 4.340 -0.000 0.000 0.115 35 L C 1.539 178.503 176.870 0.156 0.000 1.379 35 L CA 0.155 55.058 54.840 0.104 0.000 1.199 35 L CB -0.651 41.464 42.059 0.094 0.000 2.485 35 L HN 0.392 nan 8.230 nan 0.000 0.472 36 Y N 3.684 124.011 120.300 0.044 0.000 2.181 36 Y HA -0.109 4.441 4.550 -0.000 0.000 0.284 36 Y C -1.055 174.883 175.900 0.064 0.000 1.179 36 Y CA 2.612 60.742 58.100 0.051 0.000 1.179 36 Y CB -1.406 37.078 38.460 0.040 0.000 0.973 36 Y HN 0.229 nan 8.280 nan 0.000 0.519 37 P HA -0.203 nan 4.420 nan 0.000 0.215 37 P C 1.933 179.244 177.300 0.017 0.000 1.157 37 P CA 1.613 64.719 63.100 0.011 0.000 0.863 37 P CB -0.231 31.506 31.700 0.061 0.000 0.787 38 L N 0.539 121.786 121.223 0.039 0.000 1.988 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 38 L C 2.405 179.376 176.870 0.169 0.000 1.071 38 L CA 1.824 56.683 54.840 0.032 0.000 0.744 38 L CB -1.576 40.489 42.059 0.010 0.000 0.893 38 L HN -0.246 nan 8.230 nan 0.000 0.433 39 V N 0.161 120.169 119.914 0.156 0.000 2.453 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 39 V C 2.774 178.955 176.094 0.145 0.000 1.068 39 V CA 1.724 64.136 62.300 0.186 0.000 1.070 39 V CB -1.026 30.873 31.823 0.126 0.000 0.664 39 V HN 0.424 nan 8.190 nan 0.000 0.461 40 K N -0.559 119.841 120.400 -0.000 0.000 2.097 40 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 40 K C 2.064 178.687 176.600 0.039 0.000 1.050 40 K CA 1.719 57.943 56.287 -0.105 0.000 0.938 40 K CB -0.497 31.802 32.500 -0.336 0.000 0.718 40 K HN 0.685 nan 8.250 nan 0.000 0.442 41 Y N 0.258 120.519 120.300 -0.066 0.000 2.053 41 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 41 Y C 1.929 177.762 175.900 -0.110 0.000 1.159 41 Y CA 1.861 59.892 58.100 -0.114 0.000 1.125 41 Y CB -0.561 37.791 38.460 -0.180 0.000 0.969 41 Y HN -0.081 nan 8.280 nan 0.000 0.492 42 F N 0.736 120.925 119.950 0.398 0.000 2.449 42 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 42 F C 0.582 176.406 175.800 0.039 0.000 1.092 42 F CA 0.325 58.455 58.000 0.217 0.000 1.446 42 F CB -0.278 38.830 39.000 0.181 0.000 1.084 42 F HN -0.028 nan 8.300 nan 0.000 0.567 43 I N 3.443 124.104 120.570 0.152 0.000 2.379 43 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 43 I C -1.291 174.812 176.117 -0.023 0.000 1.063 43 I CA -2.537 58.798 61.300 0.058 0.000 1.351 43 I CB -0.463 37.556 38.000 0.032 0.000 1.410 43 I HN -0.086 nan 8.210 nan 0.000 0.505 44 P HA -0.039 nan 4.420 nan 0.000 0.279 44 P C -2.560 174.696 177.300 -0.072 0.000 1.441 44 P CA -0.101 62.968 63.100 -0.052 0.000 1.085 44 P CB -0.723 30.965 31.700 -0.022 0.000 1.000 45 P HA 0.435 nan 4.420 nan 0.000 0.309 45 P C -0.716 176.558 177.300 -0.043 0.000 1.302 45 P CA -0.584 62.477 63.100 -0.064 0.000 0.835 45 P CB 1.041 32.698 31.700 -0.071 0.000 1.324 46 S N -2.015 113.662 115.700 -0.039 0.000 2.786 46 S HA 0.860 5.330 4.470 -0.000 0.000 0.307 46 S C -0.304 174.280 174.600 -0.027 0.000 1.121 46 S CA -0.470 57.712 58.200 -0.030 0.000 0.975 46 S CB 0.588 63.771 63.200 -0.027 0.000 1.220 46 S HN 0.614 nan 8.310 nan 0.000 0.550 47 G N -0.850 107.936 108.800 -0.023 0.000 2.658 47 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 47 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 47 G C -0.416 174.473 174.900 -0.018 0.000 1.320 47 G CA -0.459 44.629 45.100 -0.020 0.000 0.933 47 G HN 0.917 nan 8.290 nan 0.000 0.476 48 G N -0.901 107.890 108.800 -0.015 0.000 2.372 48 G HA2 0.547 4.507 3.960 -0.000 0.000 0.283 48 G HA3 0.547 4.507 3.960 -0.000 0.000 0.283 48 G C 0.989 175.881 174.900 -0.012 0.000 1.177 48 G CA 0.584 45.676 45.100 -0.013 0.000 0.842 48 G HN 1.179 nan 8.290 nan 0.000 0.503 49 A N 1.635 124.447 122.820 -0.013 0.000 2.172 49 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 49 A C 0.870 178.448 177.584 -0.010 0.000 1.154 49 A CA 0.748 52.777 52.037 -0.013 0.000 0.701 49 A CB -0.010 18.981 19.000 -0.014 0.000 0.789 49 A HN 0.809 nan 8.150 nan 0.000 0.465 50 V N -1.306 118.603 119.914 -0.009 0.000 2.289 50 V HA 0.656 4.776 4.120 -0.000 0.000 0.272 50 V C 0.847 176.939 176.094 -0.004 0.000 1.026 50 V CA -0.050 62.247 62.300 -0.006 0.000 0.807 50 V CB -0.399 31.420 31.823 -0.007 0.000 1.044 50 V HN 0.932 nan 8.190 nan 0.000 0.443 51 G N 3.475 112.274 108.800 -0.001 0.000 3.626 51 G HA2 0.059 4.019 3.960 -0.000 0.000 0.241 51 G HA3 0.059 4.019 3.960 -0.000 0.000 0.241 51 G C 1.024 175.925 174.900 0.002 0.000 1.824 51 G CA 0.392 45.493 45.100 0.002 0.000 1.511 51 G HN 1.769 nan 8.290 nan 0.000 0.600 52 G N 0.488 109.287 108.800 -0.002 0.000 2.714 52 G HA2 0.082 4.042 3.960 -0.000 0.000 0.368 52 G HA3 0.082 4.042 3.960 -0.000 0.000 0.368 52 G C 1.722 176.623 174.900 0.001 0.000 1.034 52 G CA 3.002 48.100 45.100 -0.003 0.000 0.867 52 G HN 2.364 nan 8.290 nan 0.000 0.751 53 G N -2.074 106.728 108.800 0.003 0.000 3.839 53 G HA2 0.399 4.358 3.960 -0.000 0.000 0.286 53 G HA3 0.399 4.358 3.960 -0.000 0.000 0.286 53 G C 0.944 175.851 174.900 0.013 0.000 1.005 53 G CA 1.489 46.594 45.100 0.009 0.000 0.824 53 G HN 0.931 nan 8.290 nan 0.000 0.489 54 T N 0.900 115.460 114.554 0.010 0.000 3.023 54 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 54 T C 2.201 176.914 174.700 0.022 0.000 1.093 54 T CA 1.810 63.917 62.100 0.011 0.000 1.129 54 T CB -0.299 68.572 68.868 0.004 0.000 0.899 54 T HN 0.323 nan 8.240 nan 0.000 0.491 55 T N -0.067 114.505 114.554 0.029 0.000 3.667 55 T HA 0.534 4.884 4.350 -0.000 0.000 0.240 55 T C 1.246 175.990 174.700 0.074 0.000 0.919 55 T CA 0.532 62.660 62.100 0.046 0.000 0.928 55 T CB -1.005 67.887 68.868 0.040 0.000 1.151 55 T HN 0.550 nan 8.240 nan 0.000 0.644 56 A N 0.632 123.493 122.820 0.069 0.000 2.869 56 A HA -0.270 4.050 4.320 -0.000 0.000 0.272 56 A C 0.808 178.452 177.584 0.099 0.000 1.332 56 A CA 1.312 53.409 52.037 0.100 0.000 0.939 56 A CB -2.371 16.743 19.000 0.189 0.000 1.018 56 A HN 0.751 nan 8.150 nan 0.000 0.696 57 K N 1.140 121.580 120.400 0.066 0.000 2.325 57 K HA -0.092 4.228 4.320 -0.000 0.000 0.258 57 K C 0.463 177.093 176.600 0.049 0.000 1.250 57 K CA 0.930 57.247 56.287 0.049 0.000 1.260 57 K CB -0.115 32.404 32.500 0.031 0.000 0.785 57 K HN 0.709 nan 8.250 nan 0.000 0.501 58 D N 4.665 125.096 120.400 0.052 0.000 3.038 58 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 58 D C -0.156 176.161 176.300 0.028 0.000 1.245 58 D CA -0.181 53.847 54.000 0.046 0.000 0.871 58 D CB 0.232 41.064 40.800 0.054 0.000 1.089 58 D HN 0.544 nan 8.370 nan 0.000 0.464 59 K N -1.104 119.310 120.400 0.024 0.000 3.578 59 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 59 K C 0.997 177.604 176.600 0.012 0.000 1.003 59 K CA 1.230 57.527 56.287 0.017 0.000 1.128 59 K CB -1.378 31.131 32.500 0.016 0.000 1.341 59 K HN 0.269 nan 8.250 nan 0.000 0.499 60 L N 0.877 122.107 121.223 0.011 0.000 2.715 60 L HA 0.175 4.515 4.340 -0.000 0.000 0.238 60 L C 1.353 178.226 176.870 0.005 0.000 1.212 60 L CA 0.578 55.422 54.840 0.006 0.000 1.017 60 L CB -0.195 41.866 42.059 0.003 0.000 1.269 60 L HN 0.506 nan 8.230 nan 0.000 0.452 61 G N 1.062 109.866 108.800 0.008 0.000 2.225 61 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.272 61 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.272 61 G C 0.150 175.054 174.900 0.007 0.000 0.996 61 G CA 0.750 45.853 45.100 0.006 0.000 0.710 61 G HN 0.723 nan 8.290 nan 0.000 0.522 62 N N 0.247 118.952 118.700 0.009 0.000 2.472 62 N HA 0.318 5.058 4.740 -0.000 0.000 0.277 62 N C 0.287 175.808 175.510 0.018 0.000 1.081 62 N CA -0.378 52.678 53.050 0.009 0.000 0.973 62 N CB 0.224 38.714 38.487 0.004 0.000 1.105 62 N HN 0.513 nan 8.380 nan 0.000 0.470 63 N N 1.060 119.770 118.700 0.016 0.000 3.210 63 N HA 0.058 4.798 4.740 -0.000 0.000 0.314 63 N C -0.614 174.917 175.510 0.036 0.000 1.291 63 N CA -0.669 52.395 53.050 0.025 0.000 1.202 63 N CB -0.018 38.478 38.487 0.017 0.000 1.475 63 N HN 0.228 nan 8.380 nan 0.000 0.554 64 V N 0.922 120.866 119.914 0.050 0.000 2.886 64 V HA -0.238 3.882 4.120 -0.000 0.000 0.294 64 V C 0.612 176.765 176.094 0.098 0.000 1.219 64 V CA 0.892 63.233 62.300 0.068 0.000 1.334 64 V CB -0.664 31.247 31.823 0.145 0.000 0.828 64 V HN 0.548 nan 8.190 nan 0.000 0.480 65 K N 3.569 123.989 120.400 0.035 0.000 2.087 65 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 65 K C 1.004 177.667 176.600 0.104 0.000 0.988 65 K CA -0.183 56.135 56.287 0.051 0.000 0.915 65 K CB 1.285 33.780 32.500 -0.008 0.000 1.043 65 K HN 0.418 nan 8.250 nan 0.000 0.457 66 V N -1.458 118.558 119.914 0.170 0.000 2.867 66 V HA -0.161 3.959 4.120 -0.000 0.000 0.260 66 V C 0.972 177.146 176.094 0.133 0.000 1.099 66 V CA 1.585 64.054 62.300 0.283 0.000 1.122 66 V CB -0.445 31.474 31.823 0.159 0.000 0.708 66 V HN 0.563 nan 8.190 nan 0.000 0.490 67 S N 0.058 115.732 115.700 -0.045 0.000 2.650 67 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 67 S C 1.574 175.993 174.600 -0.302 0.000 0.960 67 S CA 0.085 58.211 58.200 -0.123 0.000 0.925 67 S CB -0.216 62.930 63.200 -0.091 0.000 0.775 67 S HN 0.591 nan 8.310 nan 0.000 0.525 68 K N 0.982 121.029 120.400 -0.589 0.000 2.314 68 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 68 K C -0.343 175.555 176.600 -1.171 0.000 1.045 68 K CA 0.475 56.217 56.287 -0.908 0.000 0.988 68 K CB -0.020 31.718 32.500 -1.269 0.000 0.783 68 K HN 0.423 nan 8.250 nan 0.000 0.484 69 F N 1.228 120.944 119.950 -0.390 0.000 2.532 69 F HA 0.302 4.829 4.527 -0.000 0.000 0.365 69 F C 0.352 175.981 175.800 -0.285 0.000 1.112 69 F CA -1.101 56.539 58.000 -0.600 0.000 1.082 69 F CB 0.530 39.511 39.000 -0.031 0.000 1.319 69 F HN -0.254 nan 8.300 nan 0.000 0.457 70 L N -0.688 120.416 121.223 -0.199 0.000 1.335 70 L HA 0.133 4.473 4.340 -0.000 0.000 0.041 70 L C 1.421 178.279 176.870 -0.021 0.000 1.649 70 L CA 0.222 55.045 54.840 -0.028 0.000 1.038 70 L CB -0.589 41.456 42.059 -0.023 0.000 1.978 70 L HN 0.165 nan 8.230 nan 0.000 0.410 71 E N 1.697 121.861 120.200 -0.060 0.000 2.122 71 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 71 E C 1.557 178.146 176.600 -0.019 0.000 0.977 71 E CA 1.248 57.633 56.400 -0.025 0.000 0.820 71 E CB -0.347 29.333 29.700 -0.033 0.000 0.770 71 E HN 0.581 nan 8.360 nan 0.000 0.462 72 S N -0.175 115.468 115.700 -0.095 0.000 2.469 72 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 72 S C 0.612 175.310 174.600 0.164 0.000 0.998 72 S CA 0.736 58.905 58.200 -0.051 0.000 0.957 72 S CB -0.679 62.399 63.200 -0.203 0.000 0.764 72 S HN 0.411 nan 8.310 nan 0.000 0.514 73 H N 0.802 119.887 119.070 0.025 0.000 3.160 73 H HA 0.531 5.087 4.556 -0.000 0.000 0.297 73 H C 0.482 175.831 175.328 0.035 0.000 1.605 73 H CA -1.038 55.037 56.048 0.045 0.000 1.418 73 H CB 0.980 30.790 29.762 0.079 0.000 1.846 73 H HN 0.195 nan 8.280 nan 0.000 0.754 74 N N 0.009 118.818 118.700 0.182 0.000 2.598 74 N HA 0.236 4.976 4.740 -0.000 0.000 0.164 74 N C -1.000 174.550 175.510 0.067 0.000 1.814 74 N CA -0.407 52.702 53.050 0.097 0.000 1.263 74 N CB 0.539 39.070 38.487 0.074 0.000 1.859 74 N HN 0.458 nan 8.380 nan 0.000 0.398 75 A N -0.191 122.656 122.820 0.045 0.000 2.322 75 A HA 0.647 4.967 4.320 -0.000 0.000 0.327 75 A C 0.859 178.446 177.584 0.004 0.000 1.394 75 A CA 0.102 52.154 52.037 0.026 0.000 0.921 75 A CB -0.525 18.492 19.000 0.028 0.000 1.153 75 A HN 1.366 nan 8.150 nan 0.000 0.523 76 G N 2.344 111.125 108.800 -0.032 0.000 2.176 76 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 76 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 76 G C -0.127 174.646 174.900 -0.210 0.000 1.024 76 G CA 0.411 45.442 45.100 -0.114 0.000 0.755 76 G HN 0.905 nan 8.290 nan 0.000 0.507 77 D N -0.235 120.093 120.400 -0.119 0.000 2.383 77 D HA 0.489 5.129 4.640 -0.000 0.000 0.252 77 D C 0.779 176.944 176.300 -0.225 0.000 1.166 77 D CA 0.110 54.034 54.000 -0.126 0.000 0.879 77 D CB 0.311 41.090 40.800 -0.034 0.000 1.164 77 D HN 0.292 nan 8.370 nan 0.000 0.462 78 R N 2.768 123.121 120.500 -0.245 0.000 2.310 78 R HA 0.459 4.799 4.340 -0.000 0.000 0.316 78 R C -1.232 175.170 176.300 0.170 0.000 1.004 78 R CA -0.758 55.276 56.100 -0.111 0.000 0.900 78 R CB 1.056 31.052 30.300 -0.506 0.000 1.152 78 R HN 0.298 nan 8.270 nan 0.000 0.513 79 V N 2.656 122.634 119.914 0.106 0.000 2.686 79 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 79 V C -0.419 175.662 176.094 -0.022 0.000 1.065 79 V CA -1.146 61.160 62.300 0.011 0.000 0.894 79 V CB 1.628 33.388 31.823 -0.105 0.000 1.004 79 V HN 0.612 nan 8.190 nan 0.000 0.424 80 L N 3.882 124.928 121.223 -0.294 0.000 2.352 80 L HA 1.025 5.365 4.340 -0.000 0.000 0.269 80 L C -0.383 176.441 176.870 -0.077 0.000 1.034 80 L CA -0.596 54.036 54.840 -0.347 0.000 0.806 80 L CB 1.819 43.356 42.059 -0.871 0.000 1.244 80 L HN 0.539 nan 8.230 nan 0.000 0.447 81 V N 0.064 119.977 119.914 -0.003 0.000 3.485 81 V HA 0.393 4.513 4.120 -0.000 0.000 0.293 81 V C -0.347 175.766 176.094 0.031 0.000 1.253 81 V CA -0.712 61.632 62.300 0.074 0.000 0.991 81 V CB 1.310 33.231 31.823 0.164 0.000 1.252 81 V HN 0.854 nan 8.190 nan 0.000 0.473 82 Q N 0.510 120.342 119.800 0.052 0.000 2.261 82 Q HA 0.553 4.893 4.340 -0.000 0.000 0.252 82 Q C 0.010 176.027 176.000 0.028 0.000 0.915 82 Q CA 0.515 56.338 55.803 0.034 0.000 0.915 82 Q CB 1.035 29.796 28.738 0.039 0.000 1.204 82 Q HN 0.952 nan 8.270 nan 0.000 0.421 83 G N 2.401 111.213 108.800 0.019 0.000 2.531 83 G HA2 0.403 4.363 3.960 -0.000 0.000 0.313 83 G HA3 0.403 4.363 3.960 -0.000 0.000 0.313 83 G C -0.985 173.918 174.900 0.005 0.000 1.238 83 G CA -0.823 44.284 45.100 0.013 0.000 0.994 83 G HN 0.673 nan 8.290 nan 0.000 0.493 84 L N 0.087 121.305 121.223 -0.008 0.000 2.416 84 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 84 L C 1.088 177.944 176.870 -0.022 0.000 1.161 84 L CA 0.432 55.262 54.840 -0.017 0.000 0.845 84 L CB 0.860 42.901 42.059 -0.030 0.000 1.119 84 L HN 0.984 nan 8.230 nan 0.000 0.464 85 K N 2.331 122.721 120.400 -0.017 0.000 3.154 85 K HA -0.202 4.118 4.320 -0.000 0.000 0.381 85 K C 0.744 177.342 176.600 -0.004 0.000 0.570 85 K CA 0.845 57.122 56.287 -0.016 0.000 1.679 85 K CB -1.509 30.976 32.500 -0.026 0.000 1.050 85 K HN 0.976 nan 8.250 nan 0.000 0.446 86 G N -0.130 108.672 108.800 0.002 0.000 3.685 86 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 86 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 86 G C -0.812 174.098 174.900 0.018 0.000 0.987 86 G CA -0.068 45.039 45.100 0.011 0.000 0.884 86 G HN 0.166 nan 8.290 nan 0.000 0.406 87 D N 2.855 123.266 120.400 0.019 0.000 2.777 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 87 D C -2.124 174.195 176.300 0.032 0.000 1.153 87 D CA 0.546 54.565 54.000 0.032 0.000 0.846 87 D CB 1.002 41.819 40.800 0.029 0.000 1.209 87 D HN 0.253 nan 8.370 nan 0.000 0.517 88 P HA 0.065 nan 4.420 nan 0.000 0.232 88 P C -0.647 176.670 177.300 0.028 0.000 1.814 88 P CA -0.288 62.827 63.100 0.026 0.000 1.085 88 P CB -0.105 31.615 31.700 0.034 0.000 1.901 89 T N 3.058 117.628 114.554 0.026 0.000 2.856 89 T HA 0.182 4.532 4.350 -0.000 0.000 0.292 89 T C -0.042 174.687 174.700 0.048 0.000 0.980 89 T CA 0.168 62.300 62.100 0.053 0.000 1.091 89 T CB 0.264 69.156 68.868 0.039 0.000 0.936 89 T HN 0.141 nan 8.240 nan 0.000 0.503 90 Y N 2.782 123.109 120.300 0.044 0.000 2.359 90 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 90 Y C 0.253 176.161 175.900 0.013 0.000 1.143 90 Y CA -0.620 57.512 58.100 0.053 0.000 1.318 90 Y CB 0.508 39.014 38.460 0.076 0.000 1.234 90 Y HN 0.385 nan 8.280 nan 0.000 0.522 91 I N 6.081 126.814 120.570 0.272 0.000 2.493 91 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 91 I C -0.475 175.716 176.117 0.123 0.000 1.045 91 I CA -0.650 60.694 61.300 0.073 0.000 1.106 91 I CB 0.558 38.444 38.000 -0.191 0.000 1.216 91 I HN 0.262 nan 8.210 nan 0.000 0.459 92 V N 6.577 126.541 119.914 0.082 0.000 3.385 92 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 92 V C 0.401 176.520 176.094 0.042 0.000 1.082 92 V CA -0.578 61.740 62.300 0.029 0.000 1.085 92 V CB 2.051 33.865 31.823 -0.014 0.000 1.152 92 V HN 0.410 nan 8.190 nan 0.000 0.465 93 V N 0.115 120.050 119.914 0.035 0.000 2.823 93 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 93 V C -0.502 175.603 176.094 0.018 0.000 1.072 93 V CA -0.793 61.555 62.300 0.080 0.000 0.937 93 V CB 2.037 33.964 31.823 0.173 0.000 1.013 93 V HN 0.824 nan 8.190 nan 0.000 0.430 94 E N 1.155 121.363 120.200 0.014 0.000 2.216 94 E HA 0.291 4.641 4.350 -0.000 0.000 0.279 94 E C 0.396 176.999 176.600 0.005 0.000 0.997 94 E CA -0.176 56.220 56.400 -0.007 0.000 0.817 94 E CB 1.941 31.625 29.700 -0.027 0.000 1.096 94 E HN 0.600 nan 8.360 nan 0.000 0.393 95 S N 2.337 118.037 115.700 0.000 0.000 2.671 95 S HA 0.002 4.472 4.470 -0.000 0.000 0.220 95 S C 0.797 175.397 174.600 0.001 0.000 0.951 95 S CA 0.216 58.419 58.200 0.006 0.000 0.932 95 S CB -0.030 63.175 63.200 0.008 0.000 0.777 95 S HN 0.280 nan 8.310 nan 0.000 0.508 96 K N 0.848 121.244 120.400 -0.006 0.000 2.981 96 K HA 0.225 4.545 4.320 -0.000 0.000 0.213 96 K C 0.260 176.854 176.600 -0.010 0.000 1.154 96 K CA 0.041 56.321 56.287 -0.012 0.000 1.111 96 K CB -0.024 32.462 32.500 -0.024 0.000 0.975 96 K HN 0.062 nan 8.250 nan 0.000 0.462 97 E N -0.972 119.228 120.200 -0.001 0.000 4.153 97 E HA -0.373 3.977 4.350 -0.000 0.000 0.193 97 E C 0.791 177.394 176.600 0.004 0.000 1.249 97 E CA 2.251 58.652 56.400 0.002 0.000 2.292 97 E CB -1.559 28.140 29.700 -0.002 0.000 1.844 97 E HN 0.518 nan 8.360 nan 0.000 0.356 98 A N 0.998 123.815 122.820 -0.004 0.000 3.370 98 A HA 0.465 4.785 4.320 -0.000 0.000 0.144 98 A C 1.057 178.641 177.584 -0.000 0.000 1.018 98 A CA 1.385 53.420 52.037 -0.003 0.000 1.131 98 A CB -0.358 18.633 19.000 -0.016 0.000 1.121 98 A HN 0.502 nan 8.150 nan 0.000 0.590 99 I N -3.912 116.643 120.570 -0.024 0.000 3.352 99 I HA 0.452 4.622 4.170 -0.000 0.000 0.316 99 I C -0.733 175.314 176.117 -0.116 0.000 1.214 99 I CA -1.193 60.083 61.300 -0.040 0.000 0.934 99 I CB 1.599 39.591 38.000 -0.014 0.000 1.310 99 I HN 0.363 nan 8.210 nan 0.000 0.475 100 R N 1.798 122.199 120.500 -0.165 0.000 2.410 100 R HA 0.201 4.541 4.340 -0.000 0.000 0.288 100 R C -0.496 175.499 176.300 -0.508 0.000 1.051 100 R CA -0.517 55.375 56.100 -0.347 0.000 1.021 100 R CB 0.792 30.928 30.300 -0.273 0.000 1.032 100 R HN 0.705 nan 8.270 nan 0.000 0.481 101 D N 3.633 123.580 120.400 -0.756 0.000 3.038 101 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 101 D C -0.698 175.329 176.300 -0.455 0.000 1.245 101 D CA 0.014 53.718 54.000 -0.494 0.000 0.871 101 D CB -0.145 40.552 40.800 -0.171 0.000 1.089 101 D HN 0.465 nan 8.370 nan 0.000 0.464 102 Y N -2.980 117.315 120.300 -0.007 0.000 2.960 102 Y HA 0.606 5.156 4.550 -0.000 0.000 0.361 102 Y C -0.622 175.250 175.900 -0.046 0.000 1.318 102 Y CA -1.750 56.325 58.100 -0.043 0.000 1.103 102 Y CB 0.535 38.955 38.460 -0.068 0.000 1.650 102 Y HN 0.086 nan 8.280 nan 0.000 0.436 103 G N 0.584 109.518 108.800 0.225 0.000 2.657 103 G HA2 0.566 4.526 3.960 -0.000 0.000 0.303 103 G HA3 0.566 4.526 3.960 -0.000 0.000 0.303 103 G C -1.661 173.280 174.900 0.068 0.000 1.457 103 G CA -0.393 44.794 45.100 0.144 0.000 0.982 103 G HN 1.031 nan 8.290 nan 0.000 0.583 104 I N -0.496 120.104 120.570 0.049 0.000 2.779 104 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 104 I C 0.593 176.758 176.117 0.080 0.000 1.134 104 I CA -1.048 60.257 61.300 0.009 0.000 1.398 104 I CB 0.809 38.754 38.000 -0.091 0.000 1.404 104 I HN 0.520 nan 8.210 nan 0.000 0.587 105 N N 3.453 122.199 118.700 0.077 0.000 2.819 105 N HA 0.214 4.954 4.740 -0.000 0.000 0.284 105 N C 1.274 176.880 175.510 0.160 0.000 1.196 105 N CA 0.238 53.355 53.050 0.112 0.000 1.114 105 N CB 0.346 38.918 38.487 0.141 0.000 1.437 105 N HN 0.900 nan 8.380 nan 0.000 0.518 106 A N 2.491 125.419 122.820 0.180 0.000 2.067 106 A HA -0.151 4.169 4.320 -0.000 0.000 0.224 106 A C 1.134 178.857 177.584 0.232 0.000 1.172 106 A CA 0.821 53.000 52.037 0.238 0.000 0.662 106 A CB -0.428 18.725 19.000 0.254 0.000 0.814 106 A HN 0.463 nan 8.150 nan 0.000 0.468 107 V N 0.824 120.854 119.914 0.193 0.000 2.691 107 V HA -0.151 3.969 4.120 -0.000 0.000 0.262 107 V C 1.108 177.345 176.094 0.238 0.000 0.954 107 V CA 0.220 62.635 62.300 0.191 0.000 1.171 107 V CB -1.838 30.088 31.823 0.172 0.000 0.957 107 V HN 0.585 nan 8.190 nan 0.000 0.466 108 C N 6.699 126.148 119.300 0.248 0.000 2.250 108 C HA -0.030 4.430 4.460 -0.000 0.000 0.405 108 C C 2.305 177.459 174.990 0.274 0.000 1.516 108 C CA 0.473 59.672 59.018 0.302 0.000 1.412 108 C CB -0.988 26.894 27.740 0.238 0.000 2.534 108 C HN 1.072 nan 8.230 nan 0.000 0.621 109 T N 2.247 116.970 114.554 0.282 0.000 2.869 109 T HA -0.269 4.081 4.350 -0.000 0.000 0.270 109 T C 1.695 176.483 174.700 0.147 0.000 1.082 109 T CA 2.072 64.284 62.100 0.187 0.000 1.123 109 T CB -0.528 68.378 68.868 0.063 0.000 0.856 109 T HN 0.950 nan 8.240 nan 0.000 0.499 110 H N 0.596 119.718 119.070 0.086 0.000 2.284 110 H HA 0.121 4.677 4.556 -0.000 0.000 0.304 110 H C 1.877 177.205 175.328 -0.001 0.000 1.069 110 H CA 1.580 57.640 56.048 0.019 0.000 1.327 110 H CB -0.203 29.556 29.762 -0.004 0.000 1.387 110 H HN 0.423 nan 8.280 nan 0.000 0.498 111 L N -1.653 119.580 121.223 0.016 0.000 3.112 111 L HA 0.372 4.712 4.340 -0.000 0.000 0.166 111 L C 1.880 178.788 176.870 0.063 0.000 1.170 111 L CA 1.657 56.457 54.840 -0.067 0.000 0.854 111 L CB 0.474 42.557 42.059 0.039 0.000 1.424 111 L HN 0.515 nan 8.230 nan 0.000 0.542 112 G N -2.194 106.690 108.800 0.140 0.000 4.397 112 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.149 112 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.149 112 G C -0.101 174.886 174.900 0.145 0.000 0.854 112 G CA 0.269 45.447 45.100 0.130 0.000 0.842 112 G HN 0.267 nan 8.290 nan 0.000 0.432 113 C N 3.124 122.523 119.300 0.165 0.000 2.531 113 C HA 0.335 4.795 4.460 -0.000 0.000 0.401 113 C C 1.395 176.472 174.990 0.146 0.000 1.473 113 C CA -0.498 58.609 59.018 0.150 0.000 1.472 113 C CB -1.039 26.801 27.740 0.167 0.000 2.429 113 C HN 0.289 nan 8.230 nan 0.000 0.620 114 V N 6.555 126.549 119.914 0.133 0.000 2.441 114 V HA -0.016 4.104 4.120 -0.000 0.000 0.279 114 V C 0.650 176.846 176.094 0.169 0.000 0.990 114 V CA 0.461 62.853 62.300 0.153 0.000 1.116 114 V CB -0.335 31.561 31.823 0.121 0.000 0.977 114 V HN 0.689 nan 8.190 nan 0.000 0.470 115 V N 9.668 129.701 119.914 0.198 0.000 2.508 115 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 115 V C -1.316 174.998 176.094 0.367 0.000 1.041 115 V CA -0.986 61.425 62.300 0.184 0.000 1.016 115 V CB 1.117 32.960 31.823 0.033 0.000 0.984 115 V HN 0.759 nan 8.190 nan 0.000 0.478 116 P HA 0.165 nan 4.420 nan 0.000 0.282 116 P C -0.864 176.561 177.300 0.208 0.000 1.259 116 P CA -0.786 62.526 63.100 0.353 0.000 0.826 116 P CB 1.178 32.984 31.700 0.178 0.000 1.064 117 W N 3.093 124.320 121.300 -0.122 0.000 2.126 117 W HA 0.186 4.846 4.660 -0.000 0.000 0.346 117 W C 0.025 176.272 176.519 -0.453 0.000 1.279 117 W CA -0.063 56.756 57.345 -0.877 0.000 1.259 117 W CB 0.036 29.063 29.460 -0.722 0.000 1.133 117 W HN 0.368 nan 8.180 nan 0.000 0.592 118 N N 4.079 121.919 118.700 -1.432 0.000 2.500 118 N HA 0.311 5.051 4.740 -0.000 0.000 0.236 118 N C 0.926 175.332 175.510 -1.839 0.000 1.022 118 N CA 0.286 52.634 53.050 -1.171 0.000 0.935 118 N CB 0.963 39.022 38.487 -0.713 0.000 1.147 118 N HN 0.674 nan 8.380 nan 0.000 0.512 119 A N 3.267 125.251 122.820 -1.393 0.000 2.093 119 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 119 A C 1.498 178.613 177.584 -0.783 0.000 1.162 119 A CA 2.055 53.357 52.037 -1.226 0.000 0.655 119 A CB -0.388 18.351 19.000 -0.434 0.000 0.805 119 A HN 0.749 nan 8.150 nan 0.000 0.461 120 A N 0.108 122.549 122.820 -0.631 0.000 3.513 120 A HA 0.263 4.583 4.320 -0.000 0.000 0.195 120 A C 1.560 178.990 177.584 -0.257 0.000 2.063 120 A CA 0.570 52.406 52.037 -0.336 0.000 1.375 120 A CB -0.627 18.227 19.000 -0.244 0.000 1.204 120 A HN 0.517 nan 8.150 nan 0.000 0.385 121 E N 0.265 120.340 120.200 -0.208 0.000 2.510 121 E HA -0.147 4.203 4.350 -0.000 0.000 0.202 121 E C 0.061 176.609 176.600 -0.087 0.000 1.072 121 E CA 1.123 57.453 56.400 -0.117 0.000 0.883 121 E CB -0.722 28.922 29.700 -0.094 0.000 0.818 121 E HN 0.680 nan 8.360 nan 0.000 0.548 122 N N 0.099 118.685 118.700 -0.190 0.000 2.965 122 N HA -0.146 4.594 4.740 -0.000 0.000 0.232 122 N C -0.908 174.595 175.510 -0.012 0.000 0.913 122 N CA 0.663 53.697 53.050 -0.025 0.000 0.981 122 N CB -0.814 37.808 38.487 0.225 0.000 1.077 122 N HN 0.184 nan 8.380 nan 0.000 0.589 123 K N 1.123 121.474 120.400 -0.081 0.000 2.273 123 K HA 0.144 4.463 4.320 -0.000 0.000 0.287 123 K C -0.361 176.221 176.600 -0.029 0.000 1.089 123 K CA -0.227 56.079 56.287 0.032 0.000 0.909 123 K CB 0.025 32.536 32.500 0.018 0.000 1.123 123 K HN 0.090 nan 8.250 nan 0.000 0.473 124 F N 3.338 123.316 119.950 0.046 0.000 2.477 124 F HA -0.099 4.428 4.527 -0.000 0.000 0.356 124 F C 0.796 176.476 175.800 -0.201 0.000 1.224 124 F CA 0.536 58.527 58.000 -0.015 0.000 1.246 124 F CB -0.569 38.485 39.000 0.090 0.000 1.717 124 F HN 0.148 nan 8.300 nan 0.000 0.684 125 K N 1.389 121.738 120.400 -0.084 0.000 2.412 125 K HA 0.098 4.418 4.320 -0.000 0.000 0.284 125 K C 0.226 176.758 176.600 -0.114 0.000 1.046 125 K CA -0.525 55.692 56.287 -0.117 0.000 0.999 125 K CB 0.641 33.076 32.500 -0.109 0.000 0.941 125 K HN 0.453 nan 8.250 nan 0.000 0.474 126 C N 5.864 125.071 119.300 -0.155 0.000 2.652 126 C HA 0.155 4.615 4.460 -0.000 0.000 0.412 126 C C -0.584 174.378 174.990 -0.048 0.000 1.294 126 C CA -1.809 57.155 59.018 -0.091 0.000 2.127 126 C CB 0.103 27.790 27.740 -0.088 0.000 2.691 126 C HN 0.752 nan 8.230 nan 0.000 0.615 127 P HA -0.010 nan 4.420 nan 0.000 0.214 127 P C 1.592 178.853 177.300 -0.064 0.000 1.162 127 P CA 1.905 64.986 63.100 -0.033 0.000 0.871 127 P CB -0.290 31.403 31.700 -0.010 0.000 0.783 128 C N -1.181 118.088 119.300 -0.051 0.000 2.411 128 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 128 C C 1.516 176.153 174.990 -0.588 0.000 1.288 128 C CA 0.990 59.873 59.018 -0.225 0.000 1.764 128 C CB -2.392 25.331 27.740 -0.028 0.000 1.974 128 C HN 0.395 nan 8.230 nan 0.000 0.498 129 H N -1.766 117.253 119.070 -0.085 0.000 3.109 129 H HA 0.366 4.922 4.556 -0.000 0.000 0.248 129 H C 1.322 176.572 175.328 -0.129 0.000 1.177 129 H CA 0.195 56.172 56.048 -0.118 0.000 0.977 129 H CB -0.602 29.038 29.762 -0.203 0.000 2.165 129 H HN 0.245 nan 8.280 nan 0.000 0.693 130 G N 1.144 109.926 108.800 -0.030 0.000 2.361 130 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.294 130 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.294 130 G C 0.482 175.338 174.900 -0.073 0.000 1.004 130 G CA 0.826 45.892 45.100 -0.056 0.000 0.870 130 G HN 0.431 nan 8.290 nan 0.000 0.510 131 S N -0.889 114.747 115.700 -0.107 0.000 2.614 131 S HA 0.407 4.877 4.470 -0.000 0.000 0.251 131 S C 0.583 175.094 174.600 -0.148 0.000 1.388 131 S CA 0.403 58.522 58.200 -0.134 0.000 0.973 131 S CB 0.559 63.638 63.200 -0.201 0.000 0.926 131 S HN 0.639 nan 8.310 nan 0.000 0.580 132 Q N -0.516 119.237 119.800 -0.078 0.000 2.284 132 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 132 Q C -1.369 174.836 176.000 0.342 0.000 1.026 132 Q CA -0.406 55.408 55.803 0.019 0.000 0.831 132 Q CB 1.914 30.678 28.738 0.043 0.000 1.322 132 Q HN 0.727 nan 8.270 nan 0.000 0.419 133 Y N -0.061 120.321 120.300 0.137 0.000 3.123 133 Y HA 0.470 5.020 4.550 -0.000 0.000 0.305 133 Y C -0.113 175.885 175.900 0.164 0.000 1.560 133 Y CA -0.978 57.197 58.100 0.124 0.000 1.048 133 Y CB 1.583 40.110 38.460 0.111 0.000 1.380 133 Y HN 0.739 nan 8.280 nan 0.000 0.618 134 D N -1.164 119.436 120.400 0.334 0.000 4.137 134 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 134 D C -0.303 176.165 176.300 0.281 0.000 1.592 134 D CA -0.590 53.560 54.000 0.250 0.000 1.092 134 D CB 0.326 41.188 40.800 0.104 0.000 1.405 134 D HN 0.372 nan 8.370 nan 0.000 0.611 135 E N -0.603 119.671 120.200 0.123 0.000 2.501 135 E HA 0.161 4.511 4.350 -0.000 0.000 0.200 135 E C -0.216 176.332 176.600 -0.087 0.000 1.016 135 E CA 0.182 56.627 56.400 0.076 0.000 0.921 135 E CB 0.285 30.024 29.700 0.065 0.000 1.034 135 E HN 0.510 nan 8.360 nan 0.000 0.468 136 T N -4.911 109.561 114.554 -0.137 0.000 3.407 136 T HA 0.345 4.695 4.350 -0.000 0.000 0.308 136 T C 1.058 175.603 174.700 -0.258 0.000 0.919 136 T CA 0.234 62.198 62.100 -0.227 0.000 0.960 136 T CB 0.900 69.642 68.868 -0.210 0.000 1.193 136 T HN 0.164 nan 8.240 nan 0.000 0.568 137 G N 2.697 111.321 108.800 -0.293 0.000 3.757 137 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.215 137 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.215 137 G C 0.196 174.723 174.900 -0.622 0.000 1.411 137 G CA -0.070 44.755 45.100 -0.457 0.000 0.896 137 G HN 0.789 nan 8.290 nan 0.000 0.581 138 R N 0.927 121.182 120.500 -0.409 0.000 2.807 138 R HA 0.095 4.435 4.340 -0.000 0.000 0.234 138 R C 0.561 176.676 176.300 -0.308 0.000 0.862 138 R CA 0.800 56.688 56.100 -0.353 0.000 1.034 138 R CB -0.077 30.098 30.300 -0.207 0.000 0.918 138 R HN 0.960 nan 8.270 nan 0.000 0.405 139 V N 6.341 126.090 119.914 -0.274 0.000 2.649 139 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 139 V C 1.021 177.122 176.094 0.011 0.000 1.055 139 V CA 0.195 62.480 62.300 -0.026 0.000 1.023 139 V CB 1.235 33.067 31.823 0.015 0.000 0.992 139 V HN 0.794 nan 8.190 nan 0.000 0.480 140 I N 4.766 125.387 120.570 0.085 0.000 4.124 140 I HA 0.353 4.523 4.170 -0.000 0.000 0.311 140 I C 1.012 177.151 176.117 0.037 0.000 1.259 140 I CA 0.000 61.327 61.300 0.045 0.000 1.315 140 I CB 0.289 38.323 38.000 0.056 0.000 1.223 140 I HN 0.531 nan 8.210 nan 0.000 0.441 141 R N 1.484 122.018 120.500 0.056 0.000 2.599 141 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 141 R C 0.013 176.331 176.300 0.031 0.000 0.963 141 R CA -0.460 55.657 56.100 0.029 0.000 0.883 141 R CB 1.752 32.062 30.300 0.016 0.000 1.171 141 R HN 0.086 nan 8.270 nan 0.000 0.450 142 G N 2.589 111.396 108.800 0.012 0.000 2.744 142 G HA2 0.048 4.008 3.960 -0.000 0.000 0.257 142 G HA3 0.048 4.008 3.960 -0.000 0.000 0.257 142 G C -1.595 173.288 174.900 -0.028 0.000 1.244 142 G CA -0.842 44.262 45.100 0.006 0.000 0.916 142 G HN 0.579 nan 8.290 nan 0.000 0.564 143 P HA 0.163 nan 4.420 nan 0.000 0.249 143 P C 0.432 177.771 177.300 0.064 0.000 1.229 143 P CA 0.459 63.516 63.100 -0.072 0.000 0.788 143 P CB 0.276 31.800 31.700 -0.292 0.000 1.072 144 A N 2.934 125.784 122.820 0.050 0.000 2.404 144 A HA 0.392 4.712 4.320 -0.000 0.000 0.273 144 A C -2.166 175.478 177.584 0.099 0.000 1.144 144 A CA -1.261 50.892 52.037 0.194 0.000 0.806 144 A CB -0.371 18.844 19.000 0.358 0.000 1.080 144 A HN 0.057 nan 8.150 nan 0.000 0.509 145 P HA 0.610 nan 4.420 nan 0.000 0.220 145 P C -0.501 176.655 177.300 -0.239 0.000 1.828 145 P CA -0.001 63.048 63.100 -0.086 0.000 1.159 145 P CB 0.069 31.728 31.700 -0.068 0.000 1.758 146 L N -0.417 120.612 121.223 -0.324 0.000 3.479 146 L HA -0.065 4.275 4.340 -0.000 0.000 0.193 146 L C 0.562 177.081 176.870 -0.585 0.000 1.009 146 L CA -0.475 54.008 54.840 -0.595 0.000 1.067 146 L CB -0.546 40.933 42.059 -0.968 0.000 1.403 146 L HN 0.026 nan 8.230 nan 0.000 0.401 147 S N -0.334 114.976 115.700 -0.651 0.000 2.282 147 S HA 0.717 5.187 4.470 -0.000 0.000 0.184 147 S C -0.272 174.210 174.600 -0.197 0.000 1.310 147 S CA 0.025 57.962 58.200 -0.438 0.000 1.682 147 S CB 0.238 63.294 63.200 -0.240 0.000 0.641 147 S HN 0.400 nan 8.310 nan 0.000 0.404 148 L N -1.579 119.717 121.223 0.122 0.000 2.947 148 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 148 L C -1.685 175.424 176.870 0.400 0.000 1.071 148 L CA -1.109 53.910 54.840 0.298 0.000 0.987 148 L CB 1.344 43.439 42.059 0.060 0.000 1.577 148 L HN 0.523 nan 8.230 nan 0.000 0.373 149 A N 0.630 123.614 122.820 0.274 0.000 2.335 149 A HA 0.771 5.091 4.320 -0.000 0.000 0.304 149 A C -0.887 176.634 177.584 -0.106 0.000 1.118 149 A CA -0.299 51.772 52.037 0.057 0.000 0.757 149 A CB 0.919 19.815 19.000 -0.174 0.000 1.188 149 A HN 0.422 nan 8.150 nan 0.000 0.460 150 L N 0.975 122.064 121.223 -0.223 0.000 2.598 150 L HA 0.581 4.921 4.340 -0.000 0.000 0.202 150 L C 0.679 177.489 176.870 -0.101 0.000 1.190 150 L CA 0.394 55.135 54.840 -0.166 0.000 0.869 150 L CB 0.215 42.114 42.059 -0.268 0.000 1.529 150 L HN 0.850 nan 8.230 nan 0.000 0.520 151 C N -3.082 116.209 119.300 -0.014 0.000 3.175 151 C HA 0.470 4.930 4.460 -0.000 0.000 0.375 151 C C -1.028 173.973 174.990 0.019 0.000 2.777 151 C CA -0.712 58.312 59.018 0.009 0.000 1.221 151 C CB 1.346 29.103 27.740 0.029 0.000 3.182 151 C HN 0.580 nan 8.230 nan 0.000 0.440 152 H N 0.487 119.590 119.070 0.054 0.000 3.078 152 H HA 0.633 5.189 4.556 -0.000 0.000 0.319 152 H C -0.102 175.218 175.328 -0.013 0.000 0.995 152 H CA 0.203 56.273 56.048 0.038 0.000 1.417 152 H CB 1.211 31.000 29.762 0.046 0.000 1.598 152 H HN 0.917 nan 8.280 nan 0.000 0.515 153 A N 3.205 126.084 122.820 0.098 0.000 2.366 153 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 153 A C 0.165 177.747 177.584 -0.004 0.000 1.084 153 A CA 0.295 52.327 52.037 -0.009 0.000 0.794 153 A CB 0.508 19.451 19.000 -0.094 0.000 1.034 153 A HN 0.711 nan 8.150 nan 0.000 0.491 154 T N -1.040 113.502 114.554 -0.020 0.000 2.647 154 T HA 0.453 4.803 4.350 -0.000 0.000 0.302 154 T C -0.972 173.724 174.700 -0.007 0.000 1.389 154 T CA -0.220 61.867 62.100 -0.021 0.000 1.037 154 T CB 0.912 69.763 68.868 -0.027 0.000 1.755 154 T HN 0.786 nan 8.240 nan 0.000 0.467 155 V N 1.692 121.603 119.914 -0.005 0.000 2.637 155 V HA 0.333 4.453 4.120 -0.000 0.000 0.296 155 V C -0.227 175.869 176.094 0.004 0.000 1.118 155 V CA -0.460 61.844 62.300 0.006 0.000 1.230 155 V CB 0.895 32.719 31.823 0.003 0.000 1.360 155 V HN 0.710 nan 8.190 nan 0.000 0.620 156 Q N 1.789 121.593 119.800 0.005 0.000 2.307 156 Q HA 0.141 4.481 4.340 -0.000 0.000 0.261 156 Q C 0.681 176.685 176.000 0.008 0.000 1.051 156 Q CA 0.491 56.296 55.803 0.003 0.000 0.911 156 Q CB 0.388 29.127 28.738 0.002 0.000 1.227 156 Q HN 0.667 nan 8.270 nan 0.000 0.418 157 D N 2.981 123.383 120.400 0.004 0.000 3.077 157 D HA -0.253 4.387 4.640 -0.000 0.000 0.217 157 D C 0.020 176.324 176.300 0.008 0.000 1.162 157 D CA 1.740 55.743 54.000 0.004 0.000 0.943 157 D CB -0.436 40.367 40.800 0.004 0.000 1.122 157 D HN 0.998 nan 8.370 nan 0.000 0.413 158 D N -2.057 118.351 120.400 0.012 0.000 2.619 158 D HA -0.173 4.467 4.640 -0.000 0.000 0.181 158 D C 0.072 176.396 176.300 0.039 0.000 0.913 158 D CA 0.953 54.964 54.000 0.020 0.000 0.996 158 D CB -1.545 39.261 40.800 0.011 0.000 1.043 158 D HN 0.642 nan 8.370 nan 0.000 0.466 159 N N 0.562 119.286 118.700 0.040 0.000 2.221 159 N HA 0.191 4.931 4.740 -0.000 0.000 0.239 159 N C 1.112 176.671 175.510 0.081 0.000 1.328 159 N CA 0.512 53.601 53.050 0.064 0.000 0.878 159 N CB 0.541 39.056 38.487 0.046 0.000 1.083 159 N HN 0.176 nan 8.380 nan 0.000 0.471 160 I N 1.053 121.681 120.570 0.096 0.000 3.491 160 I HA 0.090 4.260 4.170 -0.000 0.000 0.332 160 I C -0.319 175.802 176.117 0.007 0.000 1.565 160 I CA -0.359 60.973 61.300 0.053 0.000 1.050 160 I CB 0.134 38.172 38.000 0.063 0.000 1.348 160 I HN 0.302 nan 8.210 nan 0.000 0.506 161 V N 0.494 120.420 119.914 0.020 0.000 2.970 161 V HA -0.133 3.987 4.120 -0.000 0.000 0.277 161 V C -0.268 175.833 176.094 0.011 0.000 1.486 161 V CA 0.597 62.905 62.300 0.013 0.000 1.480 161 V CB -0.530 31.299 31.823 0.009 0.000 0.866 161 V HN 0.304 nan 8.190 nan 0.000 0.512 162 L N 4.501 125.734 121.223 0.015 0.000 2.354 162 L HA 0.929 5.269 4.340 -0.000 0.000 0.264 162 L C 0.232 177.123 176.870 0.035 0.000 1.008 162 L CA -0.141 54.715 54.840 0.027 0.000 0.819 162 L CB 2.561 44.625 42.059 0.008 0.000 1.339 162 L HN 1.088 nan 8.230 nan 0.000 0.420 163 T N -1.624 112.968 114.554 0.063 0.000 2.812 163 T HA 0.591 4.941 4.350 -0.000 0.000 0.294 163 T C -2.660 172.063 174.700 0.038 0.000 1.159 163 T CA -1.656 60.477 62.100 0.055 0.000 1.008 163 T CB 1.883 70.807 68.868 0.093 0.000 1.289 163 T HN 0.189 nan 8.240 nan 0.000 0.514 164 P HA 0.171 nan 4.420 nan 0.000 0.316 164 P C -0.691 176.671 177.300 0.103 0.000 1.413 164 P CA -0.087 62.999 63.100 -0.023 0.000 0.828 164 P CB 0.292 31.953 31.700 -0.064 0.000 1.787 165 W N -2.332 118.863 121.300 -0.175 0.000 3.370 165 W HA 0.330 4.990 4.660 -0.000 0.000 0.304 165 W C -1.947 174.514 176.519 -0.097 0.000 1.161 165 W CA 0.051 57.317 57.345 -0.131 0.000 1.132 165 W CB 0.483 29.854 29.460 -0.148 0.000 1.377 165 W HN 0.499 nan 8.180 nan 0.000 0.568 166 T N 0.121 114.140 114.554 -0.892 0.000 5.359 166 T HA 0.027 4.377 4.350 -0.000 0.000 0.329 166 T C -0.456 173.780 174.700 -0.774 0.000 0.903 166 T CA 0.059 61.487 62.100 -1.120 0.000 0.440 166 T CB -0.637 67.917 68.868 -0.523 0.000 0.520 166 T HN 0.662 nan 8.240 nan 0.000 0.239 167 E N 1.245 121.050 120.200 -0.659 0.000 2.538 167 E HA 0.654 5.004 4.350 -0.000 0.000 0.232 167 E C -0.573 176.069 176.600 0.071 0.000 0.830 167 E CA -0.647 55.661 56.400 -0.153 0.000 0.916 167 E CB 0.466 30.189 29.700 0.037 0.000 1.567 167 E HN 0.257 nan 8.360 nan 0.000 0.389 168 T N -0.881 113.725 114.554 0.088 0.000 2.859 168 T HA 0.500 4.850 4.350 -0.000 0.000 0.281 168 T C -0.249 174.457 174.700 0.010 0.000 1.005 168 T CA -0.845 61.300 62.100 0.076 0.000 1.025 168 T CB 1.105 69.995 68.868 0.036 0.000 0.977 168 T HN 0.477 nan 8.240 nan 0.000 0.458 169 D N 1.824 122.159 120.400 -0.108 0.000 2.525 169 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 169 D C 0.790 176.895 176.300 -0.323 0.000 1.072 169 D CA -0.929 52.802 54.000 -0.449 0.000 1.067 169 D CB 0.661 40.984 40.800 -0.796 0.000 1.282 169 D HN 0.361 nan 8.370 nan 0.000 0.587 170 F N 0.514 120.498 119.950 0.057 0.000 2.039 170 F HA -0.231 4.296 4.527 -0.000 0.000 0.296 170 F C 2.092 177.913 175.800 0.035 0.000 1.119 170 F CA 1.346 59.374 58.000 0.047 0.000 1.211 170 F CB -1.240 37.788 39.000 0.047 0.000 0.956 170 F HN 0.190 nan 8.300 nan 0.000 0.496 171 R N -0.387 120.198 120.500 0.141 0.000 1.996 171 R HA 0.361 4.701 4.340 -0.000 0.000 0.120 171 R C -0.162 176.152 176.300 0.024 0.000 1.829 171 R CA 0.303 56.453 56.100 0.084 0.000 1.637 171 R CB -0.878 29.475 30.300 0.088 0.000 1.313 171 R HN -0.057 nan 8.270 nan 0.000 0.487 172 T N 1.059 115.619 114.554 0.011 0.000 3.029 172 T HA 0.363 4.713 4.350 -0.000 0.000 0.346 172 T C 0.531 175.215 174.700 -0.027 0.000 1.211 172 T CA -0.568 61.530 62.100 -0.003 0.000 1.009 172 T CB 1.111 69.981 68.868 0.004 0.000 1.084 172 T HN 0.564 nan 8.240 nan 0.000 0.536 173 G N 2.182 110.957 108.800 -0.042 0.000 2.679 173 G HA2 0.349 4.309 3.960 -0.000 0.000 0.185 173 G HA3 0.349 4.309 3.960 -0.000 0.000 0.185 173 G C 0.190 175.082 174.900 -0.013 0.000 1.656 173 G CA 0.530 45.590 45.100 -0.065 0.000 0.892 173 G HN 0.534 nan 8.290 nan 0.000 0.389 174 E N -2.484 117.763 120.200 0.078 0.000 1.501 174 E HA 0.398 4.748 4.350 -0.000 0.000 0.143 174 E C -1.272 175.476 176.600 0.246 0.000 1.893 174 E CA -0.615 55.863 56.400 0.131 0.000 1.134 174 E CB 0.621 30.395 29.700 0.124 0.000 1.690 174 E HN 0.142 nan 8.360 nan 0.000 0.695 175 K N 1.854 122.447 120.400 0.322 0.000 2.553 175 K HA 0.339 4.659 4.320 -0.000 0.000 0.250 175 K C -2.710 174.154 176.600 0.440 0.000 0.953 175 K CA -2.011 54.457 56.287 0.301 0.000 0.800 175 K CB 1.691 34.281 32.500 0.150 0.000 1.243 175 K HN 0.142 nan 8.250 nan 0.000 0.435 176 P HA -0.061 nan 4.420 nan 0.000 0.231 176 P C 0.519 177.944 177.300 0.209 0.000 1.210 176 P CA 0.061 63.336 63.100 0.291 0.000 1.332 176 P CB -0.675 30.909 31.700 -0.193 0.000 1.594 177 W N 1.549 122.804 121.300 -0.074 0.000 2.423 177 W HA 0.135 4.795 4.660 -0.000 0.000 0.447 177 W C -0.977 175.225 176.519 -0.528 0.000 0.711 177 W CA -0.868 56.269 57.345 -0.345 0.000 2.283 177 W CB -1.567 27.633 29.460 -0.434 0.000 0.914 177 W HN 0.262 nan 8.180 nan 0.000 0.641 178 W N -0.394 120.838 121.300 -0.114 0.000 4.481 178 W HA 0.387 5.047 4.660 -0.000 0.000 0.481 178 W C 1.272 177.753 176.519 -0.063 0.000 3.467 178 W CA -0.167 57.089 57.345 -0.148 0.000 1.143 178 W CB -1.662 27.622 29.460 -0.294 0.000 2.117 178 W HN -0.293 nan 8.180 nan 0.000 0.350 179 V N 0.000 120.047 119.914 0.221 0.000 2.409 179 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 179 V CA 0.000 62.354 62.300 0.090 0.000 1.235 179 V CB 0.000 31.851 31.823 0.047 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556