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 2oug_1_D DATA FIRST_RESID 2 DATA SEQUENCE QSWYLLYCKR GQLQRAQEHL ERQAVNCLAP MITLEKIVRG KRTAVSEPLF DATA SEQUENCE PNYLFVEFDP EVIHTTTINA TRGVSHFVRF GASPAIVPSA VIHQLSVYKX DATA SEQUENCE XXXXXXXXXX XXXKVIITEG AFEGFQAIFT EPDGEARSML LLNLINKEIK DATA SEQUENCE HSVKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 2 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 2 Q CB 0.000 28.668 28.738 -0.116 0.000 1.108 3 S N 0.102 115.680 115.700 -0.203 0.000 2.579 3 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 3 S C -1.596 172.811 174.600 -0.321 0.000 1.141 3 S CA -0.841 57.226 58.200 -0.222 0.000 0.843 3 S CB 1.126 64.173 63.200 -0.254 0.000 1.122 3 S HN 0.433 nan 8.310 nan 0.000 0.468 4 W N 0.992 122.152 121.300 -0.233 0.000 2.359 4 W HA 0.676 5.336 4.660 -0.000 0.000 0.344 4 W C -0.785 175.606 176.519 -0.214 0.000 1.170 4 W CA -0.046 57.268 57.345 -0.052 0.000 1.296 4 W CB 0.501 30.006 29.460 0.075 0.000 1.197 4 W HN 0.543 nan 8.180 nan 0.000 0.618 5 Y N 1.223 121.817 120.300 0.491 0.000 2.534 5 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 5 Y C -0.630 175.430 175.900 0.267 0.000 1.031 5 Y CA -1.260 57.071 58.100 0.385 0.000 1.022 5 Y CB 1.540 40.298 38.460 0.497 0.000 1.292 5 Y HN 0.114 nan 8.280 nan 0.000 0.459 6 L N 4.779 126.153 121.223 0.251 0.000 2.276 6 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 6 L C -1.393 175.458 176.870 -0.032 0.000 1.024 6 L CA -0.466 54.305 54.840 -0.114 0.000 0.826 6 L CB 0.386 42.270 42.059 -0.292 0.000 1.211 6 L HN 0.601 nan 8.230 nan 0.000 0.422 7 L N 4.565 125.712 121.223 -0.127 0.000 2.344 7 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 7 L C -0.979 175.804 176.870 -0.145 0.000 1.035 7 L CA -0.716 53.983 54.840 -0.236 0.000 0.807 7 L CB 1.746 43.597 42.059 -0.347 0.000 1.237 7 L HN 0.476 nan 8.230 nan 0.000 0.442 8 Y N 0.991 121.016 120.300 -0.458 0.000 2.360 8 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 8 Y C -0.422 175.174 175.900 -0.506 0.000 1.039 8 Y CA -0.542 57.169 58.100 -0.648 0.000 1.109 8 Y CB 1.446 39.283 38.460 -1.039 0.000 1.201 8 Y HN 0.562 nan 8.280 nan 0.000 0.458 9 C N 4.961 123.958 119.300 -0.505 0.000 2.454 9 C HA 0.471 4.931 4.460 -0.000 0.000 0.336 9 C C -0.212 174.742 174.990 -0.060 0.000 1.189 9 C CA -1.351 57.544 59.018 -0.205 0.000 1.877 9 C CB 1.298 28.913 27.740 -0.209 0.000 2.348 9 C HN 0.853 nan 8.230 nan 0.000 0.508 10 K N 0.637 121.050 120.400 0.021 0.000 2.344 10 K HA 0.029 4.349 4.320 -0.000 0.000 0.260 10 K C 1.486 178.099 176.600 0.022 0.000 0.988 10 K CA -0.006 56.321 56.287 0.067 0.000 0.909 10 K CB 0.405 32.924 32.500 0.032 0.000 0.968 10 K HN 0.591 nan 8.250 nan 0.000 0.505 11 R N 0.405 120.934 120.500 0.048 0.000 2.178 11 R HA -0.234 4.106 4.340 -0.000 0.000 0.257 11 R C 1.129 177.421 176.300 -0.012 0.000 1.163 11 R CA 2.146 58.260 56.100 0.022 0.000 0.981 11 R CB -0.230 30.087 30.300 0.029 0.000 0.878 11 R HN 0.851 nan 8.270 nan 0.000 0.454 12 G N -1.930 106.861 108.800 -0.016 0.000 4.213 12 G HA2 0.058 4.018 3.960 -0.000 0.000 0.274 12 G HA3 0.058 4.018 3.960 -0.000 0.000 0.274 12 G C 0.179 175.063 174.900 -0.026 0.000 1.033 12 G CA -0.397 44.691 45.100 -0.021 0.000 0.822 12 G HN 0.267 nan 8.290 nan 0.000 0.432 13 Q N 0.271 120.050 119.800 -0.035 0.000 2.222 13 Q HA 0.340 4.680 4.340 -0.000 0.000 0.206 13 Q C 1.905 177.879 176.000 -0.043 0.000 0.877 13 Q CA -0.351 55.431 55.803 -0.035 0.000 0.958 13 Q CB 0.695 29.411 28.738 -0.038 0.000 1.075 13 Q HN 0.469 nan 8.270 nan 0.000 0.483 14 L N 0.472 121.663 121.223 -0.054 0.000 2.017 14 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 14 L C 2.440 179.300 176.870 -0.016 0.000 1.073 14 L CA 1.678 56.486 54.840 -0.053 0.000 0.745 14 L CB 0.025 42.044 42.059 -0.067 0.000 0.894 14 L HN 0.211 nan 8.230 nan 0.000 0.432 15 Q N 0.240 120.036 119.800 -0.008 0.000 2.030 15 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 15 Q C 2.273 178.282 176.000 0.015 0.000 0.986 15 Q CA 2.064 57.872 55.803 0.009 0.000 0.843 15 Q CB -0.171 28.571 28.738 0.007 0.000 0.904 15 Q HN 0.424 nan 8.270 nan 0.000 0.420 16 R N -0.441 120.063 120.500 0.006 0.000 2.083 16 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 16 R C 2.272 178.588 176.300 0.026 0.000 1.137 16 R CA 1.277 57.384 56.100 0.012 0.000 0.951 16 R CB -0.700 29.598 30.300 -0.004 0.000 0.851 16 R HN 0.346 nan 8.270 nan 0.000 0.434 17 A N 1.276 124.100 122.820 0.005 0.000 1.933 17 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 17 A C 2.163 179.785 177.584 0.062 0.000 1.175 17 A CA 1.530 53.574 52.037 0.012 0.000 0.628 17 A CB -0.480 18.499 19.000 -0.034 0.000 0.814 17 A HN 0.421 nan 8.150 nan 0.000 0.444 18 Q N -0.148 119.681 119.800 0.049 0.000 2.079 18 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 18 Q C 1.836 177.877 176.000 0.068 0.000 0.974 18 Q CA 1.734 57.576 55.803 0.065 0.000 0.840 18 Q CB -0.195 28.582 28.738 0.064 0.000 0.898 18 Q HN 0.770 nan 8.270 nan 0.000 0.430 19 E N -0.500 119.738 120.200 0.064 0.000 2.058 19 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 19 E C 1.943 178.577 176.600 0.056 0.000 0.997 19 E CA 1.420 57.853 56.400 0.055 0.000 0.801 19 E CB -0.322 29.409 29.700 0.051 0.000 0.746 19 E HN 0.535 nan 8.360 nan 0.000 0.450 20 H N 0.992 120.058 119.070 -0.008 0.000 2.289 20 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 20 H C 2.002 177.317 175.328 -0.023 0.000 1.091 20 H CA 1.729 57.766 56.048 -0.018 0.000 1.274 20 H CB -0.228 29.517 29.762 -0.027 0.000 1.364 20 H HN 0.025 nan 8.280 nan 0.000 0.490 21 L N 0.241 121.484 121.223 0.034 0.000 2.456 21 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 21 L C 2.147 178.983 176.870 -0.057 0.000 1.148 21 L CA 0.975 55.794 54.840 -0.035 0.000 0.825 21 L CB -0.197 41.882 42.059 0.033 0.000 0.937 21 L HN 0.452 nan 8.230 nan 0.000 0.450 22 E N -0.499 119.681 120.200 -0.034 0.000 2.216 22 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 22 E C 2.140 178.710 176.600 -0.050 0.000 0.973 22 E CA 0.101 56.490 56.400 -0.018 0.000 0.851 22 E CB 0.241 29.951 29.700 0.016 0.000 0.804 22 E HN 0.350 nan 8.360 nan 0.000 0.477 23 R N 1.010 121.459 120.500 -0.086 0.000 2.092 23 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 23 R C 1.301 177.522 176.300 -0.131 0.000 1.119 23 R CA 0.572 56.614 56.100 -0.096 0.000 0.970 23 R CB -0.433 29.806 30.300 -0.103 0.000 0.864 23 R HN 0.249 nan 8.270 nan 0.000 0.440 24 Q N -0.572 119.103 119.800 -0.209 0.000 2.306 24 Q HA 0.322 4.662 4.340 -0.000 0.000 0.241 24 Q C 0.543 176.480 176.000 -0.104 0.000 0.948 24 Q CA -0.057 55.636 55.803 -0.184 0.000 0.886 24 Q CB 1.430 30.004 28.738 -0.273 0.000 1.227 24 Q HN 0.191 nan 8.270 nan 0.000 0.457 25 A N 2.695 125.475 122.820 -0.067 0.000 2.272 25 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 25 A C 0.448 178.023 177.584 -0.017 0.000 1.183 25 A CA 0.257 52.275 52.037 -0.031 0.000 0.719 25 A CB -0.304 18.687 19.000 -0.014 0.000 0.771 25 A HN 0.447 nan 8.150 nan 0.000 0.484 26 V N 1.468 121.366 119.914 -0.027 0.000 2.811 26 V HA 0.036 4.156 4.120 -0.000 0.000 0.302 26 V C 0.166 176.274 176.094 0.023 0.000 1.063 26 V CA -0.463 61.843 62.300 0.009 0.000 1.088 26 V CB 0.777 32.598 31.823 -0.003 0.000 0.982 26 V HN 0.456 nan 8.190 nan 0.000 0.485 27 N N 2.049 120.755 118.700 0.009 0.000 2.419 27 N HA 0.352 5.092 4.740 -0.000 0.000 0.264 27 N C -0.725 174.869 175.510 0.140 0.000 1.031 27 N CA -0.170 52.900 53.050 0.034 0.000 0.951 27 N CB 1.239 39.686 38.487 -0.068 0.000 1.101 27 N HN 0.632 nan 8.380 nan 0.000 0.488 28 C N 2.463 121.896 119.300 0.220 0.000 2.435 28 C HA 0.610 5.070 4.460 -0.000 0.000 0.333 28 C C 0.219 175.442 174.990 0.388 0.000 1.202 28 C CA -0.748 58.457 59.018 0.311 0.000 1.830 28 C CB 0.697 28.558 27.740 0.203 0.000 2.326 28 C HN 0.576 nan 8.230 nan 0.000 0.507 29 L N 2.813 124.324 121.223 0.479 0.000 2.504 29 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 29 L C -0.410 176.687 176.870 0.378 0.000 0.975 29 L CA 0.044 55.114 54.840 0.383 0.000 0.864 29 L CB 0.973 43.241 42.059 0.349 0.000 1.212 29 L HN 0.830 nan 8.230 nan 0.000 0.416 30 A N 5.643 128.616 122.820 0.255 0.000 2.664 30 A HA 0.720 5.040 4.320 -0.000 0.000 0.338 30 A C -2.511 175.160 177.584 0.145 0.000 1.280 30 A CA -1.188 50.993 52.037 0.240 0.000 0.809 30 A CB -0.103 19.000 19.000 0.170 0.000 1.114 30 A HN 0.454 nan 8.150 nan 0.000 0.479 31 P HA 0.278 nan 4.420 nan 0.000 0.269 31 P C -0.099 177.192 177.300 -0.015 0.000 1.209 31 P CA 0.075 63.185 63.100 0.016 0.000 0.776 31 P CB 0.435 32.116 31.700 -0.031 0.000 0.876 32 M N 1.826 121.405 119.600 -0.036 0.000 2.705 32 M HA 0.468 4.948 4.480 -0.000 0.000 0.311 32 M C -0.582 175.679 176.300 -0.067 0.000 1.214 32 M CA -0.828 54.447 55.300 -0.043 0.000 0.920 32 M CB 2.004 34.590 32.600 -0.025 0.000 1.687 32 M HN 0.254 nan 8.290 nan 0.000 0.481 33 I N 1.240 121.775 120.570 -0.060 0.000 2.498 33 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 33 I C -0.747 175.343 176.117 -0.045 0.000 1.032 33 I CA -0.311 60.954 61.300 -0.058 0.000 1.073 33 I CB 2.160 40.141 38.000 -0.032 0.000 1.251 33 I HN 0.552 nan 8.210 nan 0.000 0.426 34 T N 8.024 122.545 114.554 -0.055 0.000 2.728 34 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 34 T C -0.014 174.667 174.700 -0.033 0.000 0.940 34 T CA -0.204 61.871 62.100 -0.041 0.000 1.013 34 T CB 0.524 69.364 68.868 -0.047 0.000 0.912 34 T HN 0.346 nan 8.240 nan 0.000 0.484 35 L N 2.538 123.750 121.223 -0.019 0.000 2.354 35 L HA 0.470 4.810 4.340 -0.000 0.000 0.264 35 L C 0.172 177.038 176.870 -0.008 0.000 1.008 35 L CA -0.932 53.902 54.840 -0.010 0.000 0.819 35 L CB 2.486 44.544 42.059 -0.000 0.000 1.339 35 L HN 0.518 nan 8.230 nan 0.000 0.420 36 E N 2.814 123.011 120.200 -0.005 0.000 2.001 36 E HA 0.220 4.570 4.350 -0.000 0.000 0.279 36 E C -0.902 175.698 176.600 0.000 0.000 1.045 36 E CA -0.173 56.225 56.400 -0.004 0.000 0.833 36 E CB 1.353 31.050 29.700 -0.005 0.000 1.077 36 E HN 0.239 nan 8.360 nan 0.000 0.397 37 K N 3.232 123.633 120.400 0.000 0.000 2.281 37 K HA 0.449 4.769 4.320 -0.000 0.000 0.242 37 K C -0.580 176.022 176.600 0.003 0.000 0.971 37 K CA -0.754 55.535 56.287 0.003 0.000 0.834 37 K CB 1.218 33.721 32.500 0.005 0.000 1.181 37 K HN 0.374 nan 8.250 nan 0.000 0.435 38 I N 4.134 124.707 120.570 0.004 0.000 2.337 38 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 38 I C 0.867 176.986 176.117 0.004 0.000 1.046 38 I CA -0.320 60.982 61.300 0.003 0.000 1.324 38 I CB 1.258 39.260 38.000 0.004 0.000 1.409 38 I HN 0.523 nan 8.210 nan 0.000 0.494 39 V N 6.915 126.831 119.914 0.003 0.000 2.423 39 V HA 0.075 4.195 4.120 -0.000 0.000 0.233 39 V C 1.040 177.135 176.094 0.003 0.000 1.067 39 V CA 1.019 63.321 62.300 0.003 0.000 1.073 39 V CB -0.099 31.725 31.823 0.001 0.000 0.715 39 V HN 0.690 nan 8.190 nan 0.000 0.485 40 R N -0.400 120.101 120.500 0.002 0.000 2.653 40 R HA 0.420 4.760 4.340 -0.000 0.000 0.269 40 R C 0.755 177.056 176.300 0.002 0.000 1.603 40 R CA 0.528 56.629 56.100 0.002 0.000 1.671 40 R CB 0.783 31.084 30.300 0.002 0.000 1.300 40 R HN 0.613 nan 8.270 nan 0.000 0.668 41 G N 1.379 110.180 108.800 0.002 0.000 2.245 41 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 41 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 41 G C 0.094 174.995 174.900 0.001 0.000 0.985 41 G CA 0.415 45.516 45.100 0.002 0.000 0.625 41 G HN 0.370 nan 8.290 nan 0.000 0.536 42 K N -0.014 120.387 120.400 0.001 0.000 2.138 42 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 42 K C 0.331 176.931 176.600 0.000 0.000 0.965 42 K CA -0.900 55.387 56.287 0.000 0.000 0.868 42 K CB 1.260 33.760 32.500 -0.000 0.000 1.083 42 K HN 0.138 nan 8.250 nan 0.000 0.443 43 R N 1.421 121.921 120.500 -0.001 0.000 4.496 43 R HA 0.087 4.427 4.340 -0.000 0.000 0.211 43 R C -0.544 175.754 176.300 -0.002 0.000 1.738 43 R CA -0.141 55.959 56.100 -0.001 0.000 1.528 43 R CB -0.306 29.993 30.300 -0.001 0.000 1.414 43 R HN 0.475 nan 8.270 nan 0.000 0.812 44 T N 1.399 115.952 114.554 -0.002 0.000 2.814 44 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 44 T C 0.739 175.437 174.700 -0.004 0.000 0.956 44 T CA -0.441 61.657 62.100 -0.003 0.000 1.123 44 T CB 1.152 70.019 68.868 -0.002 0.000 0.902 44 T HN 0.448 nan 8.240 nan 0.000 0.528 45 A N 3.439 126.255 122.820 -0.007 0.000 2.520 45 A HA 0.514 4.834 4.320 -0.000 0.000 0.235 45 A C 0.485 178.064 177.584 -0.009 0.000 1.065 45 A CA -0.411 51.620 52.037 -0.009 0.000 0.764 45 A CB -0.123 18.869 19.000 -0.012 0.000 1.002 45 A HN 1.002 nan 8.150 nan 0.000 0.502 46 V N -1.121 118.787 119.914 -0.010 0.000 3.159 46 V HA 0.866 4.986 4.120 -0.000 0.000 0.308 46 V C -0.164 175.922 176.094 -0.014 0.000 1.190 46 V CA -0.293 62.002 62.300 -0.009 0.000 1.037 46 V CB 1.690 33.510 31.823 -0.005 0.000 1.060 46 V HN 1.129 nan 8.190 nan 0.000 0.437 47 S N 1.183 116.876 115.700 -0.013 0.000 2.733 47 S HA 0.608 5.078 4.470 -0.000 0.000 0.307 47 S C -0.596 173.997 174.600 -0.012 0.000 1.127 47 S CA -0.525 57.665 58.200 -0.017 0.000 1.097 47 S CB 0.404 63.593 63.200 -0.019 0.000 1.003 47 S HN 0.991 nan 8.310 nan 0.000 0.477 48 E N 3.931 124.122 120.200 -0.014 0.000 2.339 48 E HA 0.582 4.932 4.350 -0.000 0.000 0.262 48 E C -3.007 173.583 176.600 -0.016 0.000 0.934 48 E CA -2.968 53.426 56.400 -0.009 0.000 0.802 48 E CB 0.587 30.285 29.700 -0.002 0.000 1.275 48 E HN 0.249 nan 8.360 nan 0.000 0.427 49 P HA -0.022 nan 4.420 nan 0.000 0.268 49 P C 0.404 177.671 177.300 -0.056 0.000 1.204 49 P CA -0.004 63.092 63.100 -0.006 0.000 0.768 49 P CB 0.658 32.375 31.700 0.029 0.000 0.842 50 L N 2.974 124.100 121.223 -0.161 0.000 1.970 50 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 50 L C 0.263 176.841 176.870 -0.486 0.000 1.071 50 L CA 1.901 56.474 54.840 -0.444 0.000 0.751 50 L CB -0.104 41.454 42.059 -0.834 0.000 0.889 50 L HN 0.317 nan 8.230 nan 0.000 0.432 51 F N -0.620 119.415 119.950 0.142 0.000 2.552 51 F HA 0.404 4.931 4.527 -0.000 0.000 0.369 51 F C -1.655 174.278 175.800 0.223 0.000 1.112 51 F CA -2.219 55.882 58.000 0.168 0.000 1.129 51 F CB 0.125 39.204 39.000 0.131 0.000 1.360 51 F HN -0.090 nan 8.300 nan 0.000 0.473 52 P HA -0.326 nan 4.420 nan 0.000 0.253 52 P C 0.443 177.735 177.300 -0.013 0.000 0.953 52 P CA 1.458 64.624 63.100 0.111 0.000 1.112 52 P CB 0.276 32.036 31.700 0.100 0.000 0.750 53 N N -2.106 116.402 118.700 -0.321 0.000 2.735 53 N HA -0.069 4.671 4.740 -0.000 0.000 0.200 53 N C -0.113 174.942 175.510 -0.759 0.000 1.383 53 N CA 0.796 53.465 53.050 -0.635 0.000 0.939 53 N CB -1.019 36.839 38.487 -1.049 0.000 1.074 53 N HN 0.383 nan 8.380 nan 0.000 0.449 54 Y N -0.098 120.030 120.300 -0.286 0.000 2.354 54 Y HA 0.544 5.094 4.550 -0.000 0.000 0.322 54 Y C 0.220 176.065 175.900 -0.092 0.000 1.253 54 Y CA -1.094 56.864 58.100 -0.236 0.000 1.272 54 Y CB 1.086 39.441 38.460 -0.176 0.000 1.255 54 Y HN -0.103 nan 8.280 nan 0.000 0.500 55 L N 2.147 123.399 121.223 0.047 0.000 2.528 55 L HA 0.477 4.817 4.340 -0.000 0.000 0.267 55 L C -1.718 175.239 176.870 0.145 0.000 0.961 55 L CA -0.330 54.589 54.840 0.132 0.000 0.866 55 L CB 0.557 42.660 42.059 0.072 0.000 1.248 55 L HN 0.421 nan 8.230 nan 0.000 0.404 56 F N 4.119 124.252 119.950 0.305 0.000 2.471 56 F HA 0.505 5.032 4.527 -0.000 0.000 0.353 56 F C 0.240 176.400 175.800 0.600 0.000 1.113 56 F CA 0.016 58.306 58.000 0.483 0.000 1.262 56 F CB 1.240 40.544 39.000 0.507 0.000 1.146 56 F HN 0.077 nan 8.300 nan 0.000 0.578 57 V N 2.371 122.767 119.914 0.804 0.000 2.623 57 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 57 V C -0.741 175.535 176.094 0.302 0.000 1.054 57 V CA -0.998 61.622 62.300 0.534 0.000 0.882 57 V CB 1.758 33.873 31.823 0.486 0.000 1.002 57 V HN 0.715 nan 8.190 nan 0.000 0.424 58 E N 4.868 124.902 120.200 -0.277 0.000 2.129 58 E HA 0.743 5.093 4.350 -0.000 0.000 0.268 58 E C -1.302 175.226 176.600 -0.120 0.000 0.900 58 E CA -0.439 55.530 56.400 -0.718 0.000 0.755 58 E CB 1.198 29.774 29.700 -1.874 0.000 1.117 58 E HN 0.582 nan 8.360 nan 0.000 0.410 59 F N 0.898 120.790 119.950 -0.097 0.000 2.831 59 F HA 0.548 5.075 4.527 -0.000 0.000 0.318 59 F C -1.411 174.417 175.800 0.046 0.000 1.174 59 F CA -1.341 56.639 58.000 -0.033 0.000 0.918 59 F CB 0.987 39.981 39.000 -0.009 0.000 1.364 59 F HN 0.098 nan 8.300 nan 0.000 0.475 60 D N 1.541 122.082 120.400 0.235 0.000 2.256 60 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 60 D C -1.982 174.461 176.300 0.237 0.000 1.062 60 D CA -2.331 51.739 54.000 0.116 0.000 0.832 60 D CB 2.323 43.171 40.800 0.080 0.000 1.135 60 D HN 0.180 nan 8.370 nan 0.000 0.484 61 P HA -0.176 nan 4.420 nan 0.000 0.217 61 P C 0.826 178.209 177.300 0.140 0.000 1.151 61 P CA 1.143 64.343 63.100 0.166 0.000 0.849 61 P CB 0.477 32.237 31.700 0.100 0.000 0.787 62 E N -1.220 119.027 120.200 0.079 0.000 2.340 62 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 62 E C 1.581 178.201 176.600 0.033 0.000 0.996 62 E CA 0.142 56.548 56.400 0.010 0.000 0.869 62 E CB 0.056 29.749 29.700 -0.011 0.000 0.835 62 E HN -0.040 nan 8.360 nan 0.000 0.493 63 V N 1.083 121.053 119.914 0.093 0.000 2.488 63 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 63 V C 0.897 177.063 176.094 0.121 0.000 1.046 63 V CA 1.045 63.400 62.300 0.092 0.000 1.053 63 V CB -0.109 31.771 31.823 0.095 0.000 0.679 63 V HN 0.198 nan 8.190 nan 0.000 0.458 64 I N 1.067 121.755 120.570 0.196 0.000 2.590 64 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 64 I C -0.948 175.316 176.117 0.245 0.000 1.154 64 I CA -0.723 60.665 61.300 0.146 0.000 1.067 64 I CB 1.558 39.513 38.000 -0.074 0.000 1.243 64 I HN 0.199 nan 8.210 nan 0.000 0.451 65 H N 2.315 121.402 119.070 0.028 0.000 2.483 65 H HA 0.480 5.036 4.556 -0.000 0.000 0.338 65 H C 0.784 176.091 175.328 -0.034 0.000 1.152 65 H CA -0.858 55.224 56.048 0.058 0.000 1.264 65 H CB 0.674 30.451 29.762 0.025 0.000 1.510 65 H HN 0.577 nan 8.280 nan 0.000 0.530 66 T N 2.022 116.557 114.554 -0.032 0.000 2.481 66 T HA -0.371 3.979 4.350 -0.000 0.000 0.229 66 T C 1.734 176.327 174.700 -0.180 0.000 1.382 66 T CA 3.868 65.785 62.100 -0.305 0.000 1.082 66 T CB -1.153 67.454 68.868 -0.435 0.000 0.821 66 T HN 0.866 nan 8.240 nan 0.000 0.457 67 T N 1.440 115.840 114.554 -0.256 0.000 2.616 67 T HA -0.282 4.068 4.350 -0.000 0.000 0.261 67 T C 2.028 176.618 174.700 -0.184 0.000 1.105 67 T CA 2.465 64.417 62.100 -0.247 0.000 1.159 67 T CB -1.444 67.157 68.868 -0.445 0.000 0.856 67 T HN 0.569 nan 8.240 nan 0.000 0.449 68 T N 2.187 116.585 114.554 -0.260 0.000 2.701 68 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 68 T C 2.004 176.647 174.700 -0.094 0.000 1.040 68 T CA 0.959 62.964 62.100 -0.158 0.000 1.147 68 T CB -0.373 68.398 68.868 -0.162 0.000 0.865 68 T HN 0.189 nan 8.240 nan 0.000 0.426 69 I N 2.407 122.904 120.570 -0.121 0.000 2.248 69 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 69 I C 2.333 178.450 176.117 -0.001 0.000 1.107 69 I CA 1.119 62.362 61.300 -0.095 0.000 1.373 69 I CB -1.283 36.653 38.000 -0.106 0.000 1.055 69 I HN 0.261 nan 8.210 nan 0.000 0.418 70 N N 1.084 119.852 118.700 0.115 0.000 2.084 70 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 70 N C 1.878 177.385 175.510 -0.005 0.000 1.030 70 N CA 1.623 54.728 53.050 0.093 0.000 0.849 70 N CB -0.018 38.561 38.487 0.152 0.000 1.012 70 N HN 0.347 nan 8.380 nan 0.000 0.423 71 A N 0.258 123.063 122.820 -0.025 0.000 2.032 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.221 71 A C 1.056 178.569 177.584 -0.117 0.000 1.165 71 A CA 1.047 53.049 52.037 -0.058 0.000 0.645 71 A CB -1.052 17.916 19.000 -0.053 0.000 0.807 71 A HN 0.286 nan 8.150 nan 0.000 0.453 72 T N 1.933 116.409 114.554 -0.129 0.000 2.822 72 T HA 0.135 4.485 4.350 -0.000 0.000 0.288 72 T C 0.335 174.896 174.700 -0.232 0.000 0.991 72 T CA 0.122 62.069 62.100 -0.256 0.000 1.176 72 T CB -0.162 68.648 68.868 -0.096 0.000 0.951 72 T HN 0.456 nan 8.240 nan 0.000 0.526 73 R N 2.748 123.055 120.500 -0.323 0.000 2.488 73 R HA 0.309 4.649 4.340 -0.000 0.000 0.317 73 R C 1.563 177.786 176.300 -0.128 0.000 0.941 73 R CA 0.727 56.712 56.100 -0.191 0.000 1.076 73 R CB -0.221 29.963 30.300 -0.193 0.000 0.917 73 R HN 0.998 nan 8.270 nan 0.000 0.407 74 G N 1.346 110.095 108.800 -0.085 0.000 2.231 74 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 74 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 74 G C -0.037 174.823 174.900 -0.066 0.000 0.996 74 G CA -0.350 44.712 45.100 -0.065 0.000 0.645 74 G HN 0.421 nan 8.290 nan 0.000 0.498 75 V N 2.103 121.973 119.914 -0.075 0.000 2.385 75 V HA 0.606 4.726 4.120 -0.000 0.000 0.269 75 V C 1.431 177.508 176.094 -0.029 0.000 1.043 75 V CA 0.813 63.062 62.300 -0.085 0.000 0.906 75 V CB 1.237 32.991 31.823 -0.115 0.000 0.995 75 V HN 0.374 nan 8.190 nan 0.000 0.467 76 S N 3.709 119.402 115.700 -0.012 0.000 2.356 76 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 76 S C 0.618 175.333 174.600 0.192 0.000 1.036 76 S CA 0.747 59.011 58.200 0.107 0.000 0.965 76 S CB 0.019 63.340 63.200 0.202 0.000 0.864 76 S HN 0.971 nan 8.310 nan 0.000 0.471 77 H N -2.588 116.520 119.070 0.064 0.000 2.967 77 H HA 0.404 4.960 4.556 -0.000 0.000 0.318 77 H C -1.754 173.644 175.328 0.118 0.000 1.375 77 H CA -0.934 55.185 56.048 0.119 0.000 1.132 77 H CB -0.138 29.685 29.762 0.102 0.000 1.848 77 H HN 0.219 nan 8.280 nan 0.000 0.524 78 F N 0.516 120.612 119.950 0.244 0.000 2.399 78 F HA 0.405 4.932 4.527 -0.000 0.000 0.328 78 F C 0.679 176.650 175.800 0.285 0.000 1.084 78 F CA -0.609 57.525 58.000 0.223 0.000 1.053 78 F CB 1.724 40.852 39.000 0.213 0.000 1.209 78 F HN 0.241 nan 8.300 nan 0.000 0.502 79 V N 3.052 123.233 119.914 0.445 0.000 2.834 79 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 79 V C -0.318 175.973 176.094 0.328 0.000 1.066 79 V CA -0.714 61.794 62.300 0.346 0.000 1.052 79 V CB 1.237 33.200 31.823 0.234 0.000 1.021 79 V HN 0.669 nan 8.190 nan 0.000 0.480 80 R N 2.536 123.178 120.500 0.237 0.000 2.575 80 R HA 0.473 4.813 4.340 -0.000 0.000 0.293 80 R C -0.299 176.110 176.300 0.182 0.000 0.983 80 R CA -0.610 55.616 56.100 0.210 0.000 0.887 80 R CB 1.552 31.942 30.300 0.150 0.000 1.184 80 R HN 0.571 nan 8.270 nan 0.000 0.445 81 F N 2.080 122.077 119.950 0.078 0.000 2.152 81 F HA 0.309 4.836 4.527 -0.000 0.000 0.274 81 F C 1.277 177.102 175.800 0.041 0.000 1.136 81 F CA 0.948 58.978 58.000 0.050 0.000 1.117 81 F CB -0.329 38.697 39.000 0.042 0.000 1.060 81 F HN 0.679 nan 8.300 nan 0.000 0.509 82 G N 0.631 109.587 108.800 0.260 0.000 2.255 82 G HA2 0.297 4.257 3.960 -0.000 0.000 0.267 82 G HA3 0.297 4.257 3.960 -0.000 0.000 0.267 82 G C 0.937 175.855 174.900 0.029 0.000 1.177 82 G CA 0.202 45.347 45.100 0.075 0.000 1.027 82 G HN 0.826 nan 8.290 nan 0.000 0.437 83 A N 3.457 126.247 122.820 -0.051 0.000 1.923 83 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 83 A C 2.830 180.427 177.584 0.021 0.000 1.258 83 A CA 2.863 54.888 52.037 -0.020 0.000 0.670 83 A CB -1.067 17.908 19.000 -0.042 0.000 0.834 83 A HN 1.072 nan 8.150 nan 0.000 0.470 84 S N 0.119 115.831 115.700 0.021 0.000 2.365 84 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 84 S C -1.380 173.247 174.600 0.045 0.000 1.037 84 S CA 0.931 59.148 58.200 0.028 0.000 1.060 84 S CB -1.414 61.800 63.200 0.025 0.000 0.974 84 S HN 0.390 nan 8.310 nan 0.000 0.427 85 P HA 0.217 nan 4.420 nan 0.000 0.266 85 P C -1.101 176.274 177.300 0.125 0.000 1.193 85 P CA 0.280 63.436 63.100 0.092 0.000 0.770 85 P CB 0.411 32.186 31.700 0.125 0.000 0.836 86 A N 3.768 126.657 122.820 0.115 0.000 2.340 86 A HA 0.434 4.754 4.320 -0.000 0.000 0.268 86 A C 0.278 178.065 177.584 0.338 0.000 1.100 86 A CA -0.528 51.633 52.037 0.207 0.000 0.803 86 A CB -0.274 18.688 19.000 -0.064 0.000 1.043 86 A HN 0.475 nan 8.150 nan 0.000 0.488 87 I N 1.071 121.861 120.570 0.366 0.000 2.612 87 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 87 I C -0.484 175.664 176.117 0.051 0.000 1.011 87 I CA -0.758 60.675 61.300 0.221 0.000 1.326 87 I CB 1.274 39.397 38.000 0.206 0.000 1.427 87 I HN 0.206 nan 8.210 nan 0.000 0.537 88 V N 5.797 125.639 119.914 -0.121 0.000 2.311 88 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 88 V C -2.222 173.833 176.094 -0.065 0.000 1.022 88 V CA -1.560 60.560 62.300 -0.301 0.000 0.830 88 V CB 0.897 32.528 31.823 -0.319 0.000 1.012 88 V HN 0.601 nan 8.190 nan 0.000 0.452 89 P HA 0.172 nan 4.420 nan 0.000 0.275 89 P C 0.044 177.415 177.300 0.118 0.000 1.228 89 P CA 0.066 63.254 63.100 0.147 0.000 0.786 89 P CB 0.740 32.632 31.700 0.319 0.000 0.927 90 S N 2.303 118.047 115.700 0.074 0.000 2.563 90 S HA 0.148 4.618 4.470 -0.000 0.000 0.284 90 S C 1.651 176.299 174.600 0.081 0.000 1.331 90 S CA 0.173 58.407 58.200 0.056 0.000 1.047 90 S CB -0.025 63.202 63.200 0.044 0.000 0.859 90 S HN 0.462 nan 8.310 nan 0.000 0.514 91 A N 4.322 127.184 122.820 0.071 0.000 1.948 91 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 91 A C 2.019 179.639 177.584 0.059 0.000 1.177 91 A CA 2.186 54.266 52.037 0.072 0.000 0.636 91 A CB -0.986 18.055 19.000 0.069 0.000 0.815 91 A HN 0.892 nan 8.150 nan 0.000 0.449 92 V N -0.107 119.840 119.914 0.055 0.000 2.719 92 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 92 V C 2.253 178.366 176.094 0.031 0.000 1.065 92 V CA 1.433 63.763 62.300 0.049 0.000 1.086 92 V CB -0.739 31.116 31.823 0.054 0.000 0.700 92 V HN 0.573 nan 8.190 nan 0.000 0.467 93 I N -0.598 120.008 120.570 0.060 0.000 2.226 93 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 93 I C 2.616 178.641 176.117 -0.153 0.000 1.100 93 I CA 1.575 62.931 61.300 0.094 0.000 1.374 93 I CB -0.658 37.434 38.000 0.153 0.000 1.057 93 I HN 0.343 nan 8.210 nan 0.000 0.413 94 H N 1.342 120.251 119.070 -0.269 0.000 2.321 94 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 94 H C 2.322 177.331 175.328 -0.532 0.000 1.087 94 H CA 1.912 57.644 56.048 -0.526 0.000 1.319 94 H CB -0.025 29.336 29.762 -0.668 0.000 1.379 94 H HN 0.449 nan 8.280 nan 0.000 0.501 95 Q N 0.133 119.810 119.800 -0.205 0.000 2.029 95 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 95 Q C 2.559 178.235 176.000 -0.540 0.000 0.999 95 Q CA 1.703 57.381 55.803 -0.209 0.000 0.857 95 Q CB -0.299 28.564 28.738 0.208 0.000 0.926 95 Q HN 0.280 nan 8.270 nan 0.000 0.415 96 L N 0.400 121.362 121.223 -0.435 0.000 2.349 96 L HA -0.193 4.147 4.340 -0.000 0.000 0.220 96 L C 2.371 178.777 176.870 -0.774 0.000 1.130 96 L CA 0.926 55.415 54.840 -0.585 0.000 0.791 96 L CB -0.253 41.306 42.059 -0.834 0.000 0.918 96 L HN 0.146 nan 8.230 nan 0.000 0.444 97 S N -1.528 113.692 115.700 -0.800 0.000 2.362 97 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 97 S C 1.723 176.064 174.600 -0.432 0.000 1.032 97 S CA 0.956 58.836 58.200 -0.534 0.000 0.973 97 S CB 0.010 62.817 63.200 -0.656 0.000 0.849 97 S HN 0.191 nan 8.310 nan 0.000 0.465 98 V N 1.575 121.084 119.914 -0.675 0.000 2.270 98 V HA -0.157 3.963 4.120 -0.000 0.000 0.218 98 V C 2.011 177.769 176.094 -0.559 0.000 0.997 98 V CA 2.084 63.955 62.300 -0.716 0.000 1.019 98 V CB -1.633 29.485 31.823 -1.174 0.000 0.657 98 V HN 0.643 nan 8.190 nan 0.000 0.470 99 Y N 0.720 120.953 120.300 -0.112 0.000 2.314 99 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 99 Y C 1.563 177.397 175.900 -0.109 0.000 1.129 99 Y CA 0.118 58.162 58.100 -0.094 0.000 1.201 99 Y CB -0.880 37.542 38.460 -0.064 0.000 0.999 99 Y HN 0.180 nan 8.280 nan 0.000 0.541 116 V N 0.541 120.470 119.914 0.025 0.000 2.871 116 V HA 0.088 4.208 4.120 -0.000 0.000 0.256 116 V C 1.781 177.826 176.094 -0.082 0.000 1.082 116 V CA 1.229 63.517 62.300 -0.021 0.000 1.105 116 V CB -0.246 31.580 31.823 0.004 0.000 0.713 116 V HN 0.277 nan 8.190 nan 0.000 0.473 117 I N -1.158 119.308 120.570 -0.174 0.000 4.139 117 I HA 0.169 4.339 4.170 -0.000 0.000 0.320 117 I C 2.078 177.775 176.117 -0.699 0.000 1.290 117 I CA 0.428 61.404 61.300 -0.541 0.000 1.253 117 I CB 0.475 37.940 38.000 -0.892 0.000 1.122 117 I HN 0.185 nan 8.210 nan 0.000 0.421 118 I N 0.830 121.168 120.570 -0.386 0.000 2.133 118 I HA -0.267 3.903 4.170 -0.000 0.000 0.238 118 I C 2.454 178.522 176.117 -0.080 0.000 1.074 118 I CA 1.806 63.092 61.300 -0.024 0.000 1.342 118 I CB -0.164 37.955 38.000 0.198 0.000 1.053 118 I HN 0.161 nan 8.210 nan 0.000 0.404 119 T N -0.639 113.835 114.554 -0.134 0.000 2.737 119 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 119 T C 1.730 176.306 174.700 -0.206 0.000 1.038 119 T CA 1.251 63.181 62.100 -0.283 0.000 1.144 119 T CB -0.334 68.284 68.868 -0.417 0.000 0.866 119 T HN 0.372 nan 8.240 nan 0.000 0.434 120 E N 0.853 120.981 120.200 -0.121 0.000 2.401 120 E HA -0.058 4.292 4.350 -0.000 0.000 0.199 120 E C 2.054 178.668 176.600 0.024 0.000 1.023 120 E CA 0.745 57.145 56.400 -0.001 0.000 0.859 120 E CB -0.261 29.426 29.700 -0.020 0.000 0.780 120 E HN 0.560 nan 8.360 nan 0.000 0.523 121 G N 0.390 109.175 108.800 -0.025 0.000 2.570 121 G HA2 0.002 3.962 3.960 -0.000 0.000 0.209 121 G HA3 0.002 3.962 3.960 -0.000 0.000 0.209 121 G C 1.556 176.486 174.900 0.050 0.000 1.168 121 G CA 0.488 45.575 45.100 -0.021 0.000 0.831 121 G HN 0.319 nan 8.290 nan 0.000 0.564 122 A N 0.855 123.752 122.820 0.128 0.000 1.845 122 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 122 A C 2.065 179.947 177.584 0.497 0.000 1.195 122 A CA 1.299 53.538 52.037 0.336 0.000 0.616 122 A CB -0.774 18.418 19.000 0.320 0.000 0.832 122 A HN 0.189 nan 8.150 nan 0.000 0.443 123 F N 0.439 120.498 119.950 0.183 0.000 2.094 123 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 123 F C 2.504 178.385 175.800 0.135 0.000 1.217 123 F CA 2.105 60.195 58.000 0.151 0.000 1.229 123 F CB -1.299 37.750 39.000 0.081 0.000 0.934 123 F HN 0.415 nan 8.300 nan 0.000 0.542 124 E N -0.428 119.937 120.200 0.275 0.000 2.130 124 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 124 E C 2.351 178.967 176.600 0.026 0.000 0.998 124 E CA 0.999 57.460 56.400 0.103 0.000 0.806 124 E CB -0.735 29.010 29.700 0.076 0.000 0.738 124 E HN 0.585 nan 8.360 nan 0.000 0.459 125 G N 0.783 109.576 108.800 -0.013 0.000 2.491 125 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 125 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 125 G C 1.267 175.948 174.900 -0.365 0.000 1.180 125 G CA 0.812 45.778 45.100 -0.224 0.000 0.774 125 G HN 0.179 nan 8.290 nan 0.000 0.562 126 F N 0.487 120.375 119.950 -0.104 0.000 2.325 126 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 126 F C 2.905 178.565 175.800 -0.235 0.000 1.090 126 F CA 1.244 59.063 58.000 -0.301 0.000 1.392 126 F CB -0.108 38.776 39.000 -0.192 0.000 1.053 126 F HN 0.147 nan 8.300 nan 0.000 0.521 127 Q N 0.240 120.105 119.800 0.108 0.000 2.096 127 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 127 Q C 2.406 178.435 176.000 0.048 0.000 0.982 127 Q CA 1.544 57.419 55.803 0.120 0.000 0.850 127 Q CB -0.207 28.563 28.738 0.054 0.000 0.901 127 Q HN 0.426 nan 8.270 nan 0.000 0.422 128 A N 0.421 123.221 122.820 -0.034 0.000 1.930 128 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 128 A C 1.894 179.429 177.584 -0.082 0.000 1.175 128 A CA 0.998 53.005 52.037 -0.050 0.000 0.627 128 A CB -0.503 18.454 19.000 -0.072 0.000 0.815 128 A HN 0.423 nan 8.150 nan 0.000 0.443 129 I N -1.755 118.693 120.570 -0.203 0.000 2.394 129 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 129 I C 1.626 177.655 176.117 -0.146 0.000 1.136 129 I CA 1.105 62.272 61.300 -0.222 0.000 1.425 129 I CB -0.342 37.448 38.000 -0.351 0.000 1.079 129 I HN 0.302 nan 8.210 nan 0.000 0.425 130 F N 0.072 120.051 119.950 0.049 0.000 2.797 130 F HA 0.022 4.549 4.527 -0.000 0.000 0.302 130 F C 1.807 177.606 175.800 -0.002 0.000 1.130 130 F CA 0.157 58.166 58.000 0.015 0.000 1.387 130 F CB 0.037 39.052 39.000 0.025 0.000 1.107 130 F HN -0.064 nan 8.300 nan 0.000 0.577 131 T N -1.797 112.840 114.554 0.138 0.000 3.040 131 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 131 T C 0.176 174.906 174.700 0.049 0.000 1.005 131 T CA 0.003 62.153 62.100 0.083 0.000 0.906 131 T CB 0.016 68.919 68.868 0.058 0.000 1.082 131 T HN -0.083 nan 8.240 nan 0.000 0.531 132 E N 2.752 122.977 120.200 0.042 0.000 2.105 132 E HA 0.237 4.587 4.350 -0.000 0.000 0.285 132 E C -1.963 174.657 176.600 0.032 0.000 1.055 132 E CA -2.509 53.908 56.400 0.028 0.000 0.843 132 E CB 1.190 30.901 29.700 0.018 0.000 1.067 132 E HN -0.046 nan 8.360 nan 0.000 0.398 133 P HA -0.149 nan 4.420 nan 0.000 0.215 133 P C -0.378 176.937 177.300 0.026 0.000 1.163 133 P CA 1.665 64.779 63.100 0.024 0.000 0.894 133 P CB 0.110 31.822 31.700 0.020 0.000 0.791 134 D N -2.209 118.210 120.400 0.031 0.000 2.252 134 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 134 D C 1.243 177.575 176.300 0.053 0.000 1.009 134 D CA -0.641 53.382 54.000 0.038 0.000 0.870 134 D CB 1.497 42.321 40.800 0.040 0.000 1.251 134 D HN -0.013 nan 8.370 nan 0.000 0.460 135 G N 1.321 110.158 108.800 0.062 0.000 2.418 135 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 135 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 135 G C 1.237 176.226 174.900 0.150 0.000 1.158 135 G CA 0.787 45.944 45.100 0.095 0.000 0.771 135 G HN 0.581 nan 8.290 nan 0.000 0.545 136 E N 0.987 121.269 120.200 0.137 0.000 2.130 136 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 136 E C 2.643 179.324 176.600 0.134 0.000 0.998 136 E CA 1.443 57.940 56.400 0.162 0.000 0.806 136 E CB -0.509 29.268 29.700 0.129 0.000 0.738 136 E HN 0.329 nan 8.360 nan 0.000 0.459 137 A N 0.348 123.225 122.820 0.095 0.000 1.930 137 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 137 A C 2.144 179.768 177.584 0.067 0.000 1.175 137 A CA 1.478 53.554 52.037 0.066 0.000 0.627 137 A CB -0.360 18.667 19.000 0.045 0.000 0.815 137 A HN 0.194 nan 8.150 nan 0.000 0.443 138 R N -0.392 120.168 120.500 0.101 0.000 2.115 138 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 138 R C 2.437 178.845 176.300 0.180 0.000 1.111 138 R CA 1.332 57.514 56.100 0.137 0.000 0.976 138 R CB -0.344 30.060 30.300 0.173 0.000 0.870 138 R HN 0.465 nan 8.270 nan 0.000 0.445 139 S N 0.566 116.383 115.700 0.195 0.000 2.356 139 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 139 S C 1.935 176.482 174.600 -0.089 0.000 1.032 139 S CA 1.166 59.384 58.200 0.030 0.000 1.005 139 S CB -0.023 63.313 63.200 0.227 0.000 0.867 139 S HN 0.174 nan 8.310 nan 0.000 0.449 140 M N 1.066 120.671 119.600 0.008 0.000 2.065 140 M HA -0.059 4.421 4.480 -0.000 0.000 0.259 140 M C 2.139 178.393 176.300 -0.076 0.000 1.069 140 M CA 1.444 56.733 55.300 -0.020 0.000 1.110 140 M CB -1.809 30.799 32.600 0.013 0.000 1.328 140 M HN 0.257 nan 8.290 nan 0.000 0.405 141 L N -0.183 120.996 121.223 -0.073 0.000 2.127 141 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 141 L C 2.494 179.237 176.870 -0.212 0.000 1.089 141 L CA 0.750 55.517 54.840 -0.121 0.000 0.757 141 L CB -0.820 41.175 42.059 -0.108 0.000 0.899 141 L HN 0.242 nan 8.230 nan 0.000 0.434 142 L N -0.840 120.226 121.223 -0.262 0.000 2.109 142 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 142 L C 2.221 178.896 176.870 -0.325 0.000 1.086 142 L CA 1.519 56.109 54.840 -0.416 0.000 0.760 142 L CB -0.256 41.334 42.059 -0.781 0.000 0.910 142 L HN 0.089 nan 8.230 nan 0.000 0.437 143 L N -0.242 120.815 121.223 -0.278 0.000 2.017 143 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 143 L C 2.345 179.155 176.870 -0.099 0.000 1.073 143 L CA 1.301 56.035 54.840 -0.177 0.000 0.745 143 L CB -0.994 40.988 42.059 -0.128 0.000 0.894 143 L HN 0.383 nan 8.230 nan 0.000 0.432 144 N N 0.585 119.226 118.700 -0.098 0.000 2.120 144 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 144 N C 1.880 177.346 175.510 -0.074 0.000 1.024 144 N CA 1.324 54.335 53.050 -0.065 0.000 0.852 144 N CB -0.380 38.068 38.487 -0.066 0.000 1.003 144 N HN 0.242 nan 8.380 nan 0.000 0.424 145 L N 0.993 122.133 121.223 -0.139 0.000 2.141 145 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 145 L C 1.920 178.736 176.870 -0.091 0.000 1.094 145 L CA 1.115 55.860 54.840 -0.158 0.000 0.763 145 L CB -0.328 41.539 42.059 -0.319 0.000 0.908 145 L HN 0.048 nan 8.230 nan 0.000 0.437 146 I N -0.143 120.381 120.570 -0.077 0.000 2.233 146 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 146 I C 2.412 178.555 176.117 0.044 0.000 1.093 146 I CA 1.243 62.537 61.300 -0.010 0.000 1.380 146 I CB -0.513 37.480 38.000 -0.013 0.000 1.067 146 I HN 0.478 nan 8.210 nan 0.000 0.413 147 N N 1.669 120.417 118.700 0.079 0.000 2.069 147 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 147 N C 1.736 177.351 175.510 0.175 0.000 1.031 147 N CA 1.720 54.890 53.050 0.201 0.000 0.852 147 N CB 0.082 38.659 38.487 0.150 0.000 1.018 147 N HN 0.313 nan 8.380 nan 0.000 0.423 148 K N 0.792 121.238 120.400 0.078 0.000 1.969 148 K HA -0.120 4.200 4.320 -0.000 0.000 0.216 148 K C 1.963 178.592 176.600 0.047 0.000 1.048 148 K CA 1.443 57.763 56.287 0.054 0.000 0.948 148 K CB -0.228 32.270 32.500 -0.004 0.000 0.726 148 K HN 0.104 nan 8.250 nan 0.000 0.442 149 E N 0.799 121.011 120.200 0.021 0.000 2.164 149 E HA -0.252 4.098 4.350 -0.000 0.000 0.206 149 E C 2.092 178.699 176.600 0.012 0.000 1.032 149 E CA 1.474 57.898 56.400 0.041 0.000 0.832 149 E CB -0.484 29.241 29.700 0.041 0.000 0.742 149 E HN 0.363 nan 8.360 nan 0.000 0.460 150 I N 0.863 121.384 120.570 -0.082 0.000 2.142 150 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 150 I C 2.463 178.378 176.117 -0.336 0.000 1.078 150 I CA 1.279 62.401 61.300 -0.297 0.000 1.343 150 I CB -0.201 37.432 38.000 -0.612 0.000 1.046 150 I HN 0.015 nan 8.210 nan 0.000 0.405 151 K N -0.429 119.845 120.400 -0.210 0.000 2.113 151 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 151 K C 2.187 178.801 176.600 0.024 0.000 1.047 151 K CA 1.544 57.815 56.287 -0.026 0.000 0.928 151 K CB -0.428 32.187 32.500 0.192 0.000 0.716 151 K HN 0.491 nan 8.250 nan 0.000 0.446 152 H N -0.054 118.981 119.070 -0.058 0.000 2.421 152 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 152 H C 1.746 177.039 175.328 -0.059 0.000 1.087 152 H CA 1.245 57.268 56.048 -0.042 0.000 1.330 152 H CB 0.431 30.174 29.762 -0.032 0.000 1.388 152 H HN 0.108 nan 8.280 nan 0.000 0.526 153 S N -0.303 115.341 115.700 -0.095 0.000 2.355 153 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 153 S C 2.330 176.839 174.600 -0.151 0.000 1.031 153 S CA 0.989 59.096 58.200 -0.156 0.000 0.993 153 S CB -0.165 62.959 63.200 -0.127 0.000 0.859 153 S HN 0.156 nan 8.310 nan 0.000 0.453 154 V N 2.028 121.860 119.914 -0.137 0.000 2.221 154 V HA -0.139 3.981 4.120 -0.000 0.000 0.240 154 V C 2.226 178.282 176.094 -0.064 0.000 1.041 154 V CA 1.530 63.775 62.300 -0.092 0.000 0.991 154 V CB -0.684 31.093 31.823 -0.076 0.000 0.634 154 V HN 0.353 nan 8.190 nan 0.000 0.450 155 K N 0.178 120.559 120.400 -0.032 0.000 2.189 155 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 155 K C 0.543 177.114 176.600 -0.049 0.000 1.046 155 K CA 1.696 57.976 56.287 -0.012 0.000 0.928 155 K CB -0.225 32.293 32.500 0.029 0.000 0.720 155 K HN 0.528 nan 8.250 nan 0.000 0.458 156 N N 0.000 118.628 118.700 -0.120 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 52.942 53.050 -0.180 0.000 0.885 156 N CB 0.000 38.237 38.487 -0.417 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667