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 1wsg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRXXX XEKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCNELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 1.353 122.591 121.223 0.025 0.000 2.485 2 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 2 L C 0.060 176.941 176.870 0.019 0.000 1.207 2 L CA -0.241 54.623 54.840 0.040 0.000 0.855 2 L CB -0.219 41.881 42.059 0.068 0.000 1.114 2 L HN 0.114 nan 8.230 nan 0.000 0.485 3 K N 1.529 121.938 120.400 0.014 0.000 2.336 3 K HA 0.101 4.421 4.320 -0.000 0.000 0.262 3 K C -0.158 176.426 176.600 -0.027 0.000 0.992 3 K CA -0.440 55.843 56.287 -0.007 0.000 0.927 3 K CB 0.421 32.916 32.500 -0.009 0.000 0.956 3 K HN 0.537 nan 8.250 nan 0.000 0.495 4 Q N 1.261 121.041 119.800 -0.034 0.000 2.259 4 Q HA 0.352 4.692 4.340 -0.000 0.000 0.249 4 Q C -1.371 174.588 176.000 -0.067 0.000 0.914 4 Q CA -0.386 55.386 55.803 -0.051 0.000 0.904 4 Q CB 1.291 30.005 28.738 -0.039 0.000 1.213 4 Q HN 0.349 nan 8.270 nan 0.000 0.428 5 V N 3.411 123.265 119.914 -0.101 0.000 2.891 5 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 5 V C -1.458 174.540 176.094 -0.160 0.000 1.171 5 V CA -0.853 61.376 62.300 -0.118 0.000 0.943 5 V CB 2.404 34.135 31.823 -0.154 0.000 1.037 5 V HN 0.888 nan 8.190 nan 0.000 0.427 6 E N 4.259 124.374 120.200 -0.142 0.000 2.176 6 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 6 E C -1.094 175.331 176.600 -0.293 0.000 0.893 6 E CA -0.212 56.042 56.400 -0.243 0.000 0.761 6 E CB 2.369 31.993 29.700 -0.126 0.000 1.133 6 E HN 0.534 nan 8.360 nan 0.000 0.409 7 I N 3.214 123.486 120.570 -0.496 0.000 2.509 7 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 7 I C -1.050 174.696 176.117 -0.618 0.000 1.020 7 I CA -0.864 60.209 61.300 -0.378 0.000 1.088 7 I CB 1.038 38.875 38.000 -0.272 0.000 1.267 7 I HN 0.394 nan 8.210 nan 0.000 0.430 8 F N 3.188 123.133 119.950 -0.008 0.000 2.507 8 F HA 0.606 5.133 4.527 -0.000 0.000 0.325 8 F C 0.419 176.249 175.800 0.051 0.000 1.116 8 F CA -0.510 57.496 58.000 0.011 0.000 0.930 8 F CB 2.326 41.334 39.000 0.013 0.000 1.146 8 F HN 0.382 nan 8.300 nan 0.000 0.447 9 T N -1.000 113.686 114.554 0.219 0.000 2.865 9 T HA 0.787 5.137 4.350 -0.000 0.000 0.294 9 T C -1.811 172.997 174.700 0.179 0.000 1.119 9 T CA -0.661 61.551 62.100 0.187 0.000 1.007 9 T CB 2.639 71.592 68.868 0.142 0.000 1.225 9 T HN 0.504 nan 8.240 nan 0.000 0.515 10 D N -1.378 119.124 120.400 0.171 0.000 2.734 10 D HA 0.509 5.149 4.640 -0.000 0.000 0.224 10 D C -0.673 175.717 176.300 0.150 0.000 1.222 10 D CA -0.114 53.973 54.000 0.144 0.000 0.761 10 D CB 1.729 42.596 40.800 0.113 0.000 1.569 10 D HN 1.044 nan 8.370 nan 0.000 0.477 11 G N 0.194 109.066 108.800 0.121 0.000 2.453 11 G HA2 0.613 4.573 3.960 -0.000 0.000 0.323 11 G HA3 0.613 4.573 3.960 -0.000 0.000 0.323 11 G C -1.135 173.809 174.900 0.074 0.000 1.198 11 G CA -0.496 44.670 45.100 0.110 0.000 0.959 11 G HN 0.327 nan 8.290 nan 0.000 0.482 12 S N -1.180 114.556 115.700 0.060 0.000 2.540 12 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 12 S C -1.391 173.221 174.600 0.019 0.000 1.123 12 S CA -0.634 57.587 58.200 0.036 0.000 0.907 12 S CB 1.502 64.724 63.200 0.036 0.000 1.081 12 S HN 1.208 nan 8.310 nan 0.000 0.476 13 C N 5.796 125.099 119.300 0.005 0.000 2.701 13 C HA 0.485 4.945 4.460 -0.000 0.000 0.336 13 C C 1.033 176.018 174.990 -0.008 0.000 1.123 13 C CA -0.648 58.362 59.018 -0.012 0.000 1.326 13 C CB 0.229 27.943 27.740 -0.043 0.000 1.833 13 C HN 1.033 nan 8.230 nan 0.000 0.473 14 L N 4.020 125.239 121.223 -0.006 0.000 2.465 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.224 14 L C 1.357 178.223 176.870 -0.006 0.000 1.145 14 L CA 1.194 56.033 54.840 -0.002 0.000 0.834 14 L CB -0.601 41.458 42.059 0.000 0.000 0.944 14 L HN 0.880 nan 8.230 nan 0.000 0.451 15 G N -1.049 107.741 108.800 -0.016 0.000 2.749 15 G HA2 0.377 4.337 3.960 -0.000 0.000 0.300 15 G HA3 0.377 4.337 3.960 -0.000 0.000 0.300 15 G C -1.658 173.222 174.900 -0.034 0.000 1.352 15 G CA -0.472 44.619 45.100 -0.016 0.000 0.789 15 G HN -0.043 nan 8.290 nan 0.000 0.509 16 N N 1.055 119.737 118.700 -0.030 0.000 2.732 16 N HA 0.435 5.175 4.740 -0.000 0.000 0.247 16 N C -2.401 173.096 175.510 -0.021 0.000 1.305 16 N CA -0.754 52.267 53.050 -0.047 0.000 0.762 16 N CB 1.791 40.258 38.487 -0.035 0.000 1.361 16 N HN 0.502 nan 8.380 nan 0.000 0.545 17 P HA 0.690 nan 4.420 nan 0.000 0.276 17 P C -0.017 177.246 177.300 -0.062 0.000 1.261 17 P CA -0.213 62.824 63.100 -0.105 0.000 0.800 17 P CB 1.387 33.035 31.700 -0.088 0.000 1.066 18 G N -0.655 108.093 108.800 -0.086 0.000 2.322 18 G HA2 0.366 4.325 3.960 -0.000 0.000 0.295 18 G HA3 0.366 4.325 3.960 -0.000 0.000 0.295 18 G C -3.463 171.417 174.900 -0.034 0.000 1.369 18 G CA -0.895 44.182 45.100 -0.038 0.000 0.821 18 G HN 0.277 nan 8.290 nan 0.000 0.536 19 P HA 0.454 nan 4.420 nan 0.000 0.268 19 P C 0.374 177.682 177.300 0.013 0.000 1.204 19 P CA 0.733 63.841 63.100 0.014 0.000 0.768 19 P CB 1.307 33.014 31.700 0.012 0.000 0.842 20 G N 0.927 109.755 108.800 0.047 0.000 2.682 20 G HA2 0.718 4.678 3.960 -0.000 0.000 0.290 20 G HA3 0.718 4.678 3.960 -0.000 0.000 0.290 20 G C -1.282 173.691 174.900 0.121 0.000 1.425 20 G CA -0.620 44.509 45.100 0.048 0.000 0.807 20 G HN 0.655 nan 8.290 nan 0.000 0.482 21 G N -1.675 107.183 108.800 0.096 0.000 2.682 21 G HA2 0.761 4.721 3.960 -0.000 0.000 0.290 21 G HA3 0.761 4.721 3.960 -0.000 0.000 0.290 21 G C -1.646 173.325 174.900 0.119 0.000 1.425 21 G CA -0.462 44.703 45.100 0.109 0.000 0.807 21 G HN 1.451 nan 8.290 nan 0.000 0.482 22 Y N -1.562 118.811 120.300 0.121 0.000 2.570 22 Y HA 0.854 5.404 4.550 -0.000 0.000 0.345 22 Y C 0.030 175.995 175.900 0.107 0.000 1.014 22 Y CA -1.722 56.432 58.100 0.090 0.000 1.063 22 Y CB 1.947 40.451 38.460 0.073 0.000 1.272 22 Y HN 0.875 nan 8.280 nan 0.000 0.477 23 G N 0.537 109.540 108.800 0.339 0.000 2.687 23 G HA2 0.754 4.714 3.960 -0.000 0.000 0.301 23 G HA3 0.754 4.714 3.960 -0.000 0.000 0.301 23 G C -1.926 173.167 174.900 0.321 0.000 1.416 23 G CA -0.631 44.624 45.100 0.258 0.000 1.005 23 G HN 1.187 nan 8.290 nan 0.000 0.509 24 A N 2.012 125.045 122.820 0.356 0.000 2.520 24 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 24 A C -1.102 176.679 177.584 0.328 0.000 1.051 24 A CA -0.542 51.693 52.037 0.330 0.000 0.690 24 A CB 1.265 20.460 19.000 0.325 0.000 1.281 24 A HN 0.697 nan 8.150 nan 0.000 0.402 25 I N 1.858 122.598 120.570 0.283 0.000 2.465 25 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 25 I C -1.135 175.124 176.117 0.237 0.000 1.014 25 I CA -0.833 60.611 61.300 0.240 0.000 1.093 25 I CB 2.002 40.142 38.000 0.233 0.000 1.267 25 I HN 0.551 nan 8.210 nan 0.000 0.431 26 L N 7.493 128.829 121.223 0.188 0.000 2.342 26 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 26 L C -0.544 176.376 176.870 0.084 0.000 0.997 26 L CA -0.004 54.921 54.840 0.141 0.000 0.838 26 L CB 0.755 42.952 42.059 0.230 0.000 1.224 26 L HN 0.541 nan 8.230 nan 0.000 0.416 33 K N 2.616 122.979 120.400 -0.062 0.000 2.450 33 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 33 K C -0.905 175.481 176.600 -0.358 0.000 0.953 33 K CA -0.643 55.518 56.287 -0.209 0.000 0.844 33 K CB 2.122 34.532 32.500 -0.150 0.000 1.103 33 K HN 0.246 nan 8.250 nan 0.000 0.429 34 T N 2.515 116.806 114.554 -0.438 0.000 2.907 34 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 34 T C -0.689 173.626 174.700 -0.641 0.000 1.004 34 T CA -0.321 61.568 62.100 -0.350 0.000 1.063 34 T CB 0.351 69.132 68.868 -0.146 0.000 0.992 34 T HN 0.230 nan 8.240 nan 0.000 0.483 35 F N 0.609 120.629 119.950 0.118 0.000 2.569 35 F HA 0.660 5.187 4.527 -0.000 0.000 0.312 35 F C 0.326 176.215 175.800 0.148 0.000 1.109 35 F CA -0.733 57.378 58.000 0.184 0.000 0.919 35 F CB 2.389 41.563 39.000 0.291 0.000 1.211 35 F HN 0.436 nan 8.300 nan 0.000 0.446 36 S N 1.194 116.979 115.700 0.141 0.000 2.535 36 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 36 S C -1.589 172.768 174.600 -0.405 0.000 1.149 36 S CA -0.729 57.301 58.200 -0.284 0.000 0.888 36 S CB 2.068 65.186 63.200 -0.138 0.000 1.110 36 S HN 0.955 nan 8.310 nan 0.000 0.463 37 A N 1.267 123.667 122.820 -0.699 0.000 2.555 37 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 37 A C -0.451 176.980 177.584 -0.254 0.000 1.060 37 A CA -0.292 51.518 52.037 -0.379 0.000 0.710 37 A CB 1.131 20.046 19.000 -0.142 0.000 1.282 37 A HN 1.077 nan 8.150 nan 0.000 0.399 38 G N 0.273 108.916 108.800 -0.263 0.000 2.416 38 G HA2 0.631 4.591 3.960 -0.000 0.000 0.329 38 G HA3 0.631 4.591 3.960 -0.000 0.000 0.329 38 G C -1.426 173.291 174.900 -0.306 0.000 1.173 38 G CA -0.376 44.650 45.100 -0.124 0.000 0.929 38 G HN 0.511 nan 8.290 nan 0.000 0.475 39 Y N 0.185 120.471 120.300 -0.024 0.000 2.409 39 Y HA 0.329 4.879 4.550 -0.000 0.000 0.343 39 Y C 1.757 177.647 175.900 -0.017 0.000 0.973 39 Y CA -0.567 57.528 58.100 -0.008 0.000 1.064 39 Y CB 2.323 40.784 38.460 0.003 0.000 1.207 39 Y HN 0.681 nan 8.280 nan 0.000 0.452 40 T N -1.231 113.381 114.554 0.097 0.000 2.833 40 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 40 T C 0.721 175.457 174.700 0.060 0.000 1.054 40 T CA 1.124 63.259 62.100 0.058 0.000 1.135 40 T CB 0.094 68.987 68.868 0.042 0.000 0.869 40 T HN 0.404 nan 8.240 nan 0.000 0.466 41 R N 0.747 121.294 120.500 0.079 0.000 2.695 41 R HA 0.488 4.828 4.340 -0.000 0.000 0.288 41 R C -1.291 174.960 176.300 -0.082 0.000 1.344 41 R CA -0.034 56.080 56.100 0.023 0.000 1.005 41 R CB 1.704 32.054 30.300 0.084 0.000 1.233 41 R HN 0.366 nan 8.270 nan 0.000 0.442 42 T N 0.081 114.499 114.554 -0.227 0.000 2.618 42 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 42 T C -0.973 173.427 174.700 -0.501 0.000 1.093 42 T CA -0.116 61.711 62.100 -0.456 0.000 1.061 42 T CB 1.559 70.266 68.868 -0.269 0.000 1.498 42 T HN 0.555 nan 8.240 nan 0.000 0.494 43 T N -0.405 113.876 114.554 -0.455 0.000 2.916 43 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 43 T C 0.824 175.404 174.700 -0.200 0.000 1.064 43 T CA -0.855 61.056 62.100 -0.316 0.000 1.011 43 T CB 1.442 70.120 68.868 -0.317 0.000 1.152 43 T HN 0.493 nan 8.240 nan 0.000 0.510 44 N N 1.016 119.632 118.700 -0.139 0.000 2.166 44 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 44 N C 1.559 177.012 175.510 -0.096 0.000 1.019 44 N CA 1.221 54.222 53.050 -0.082 0.000 0.856 44 N CB -0.341 38.120 38.487 -0.043 0.000 0.993 44 N HN 0.648 nan 8.380 nan 0.000 0.426 45 N N 0.868 119.456 118.700 -0.186 0.000 2.084 45 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 45 N C 1.776 177.180 175.510 -0.177 0.000 1.030 45 N CA 0.817 53.699 53.050 -0.280 0.000 0.849 45 N CB 0.006 38.039 38.487 -0.757 0.000 1.012 45 N HN 0.229 nan 8.380 nan 0.000 0.423 46 R N 0.182 120.561 120.500 -0.202 0.000 2.092 46 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 46 R C 1.996 178.189 176.300 -0.178 0.000 1.119 46 R CA 0.949 56.935 56.100 -0.191 0.000 0.970 46 R CB -0.084 30.095 30.300 -0.202 0.000 0.864 46 R HN 0.245 nan 8.270 nan 0.000 0.440 47 M N 0.085 119.603 119.600 -0.136 0.000 2.296 47 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 47 M C 2.318 178.618 176.300 0.001 0.000 1.064 47 M CA 1.147 56.420 55.300 -0.046 0.000 1.109 47 M CB -0.803 31.807 32.600 0.017 0.000 1.396 47 M HN 0.173 nan 8.290 nan 0.000 0.430 48 A N 0.376 123.194 122.820 -0.002 0.000 1.898 48 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 48 A C 2.302 179.887 177.584 0.003 0.000 1.181 48 A CA 1.140 53.207 52.037 0.050 0.000 0.620 48 A CB -0.788 18.273 19.000 0.102 0.000 0.819 48 A HN 0.438 nan 8.150 nan 0.000 0.442 49 L N -1.811 119.363 121.223 -0.083 0.000 2.017 49 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 49 L C 2.757 179.516 176.870 -0.185 0.000 1.073 49 L CA 1.747 56.477 54.840 -0.183 0.000 0.745 49 L CB -0.436 41.412 42.059 -0.352 0.000 0.894 49 L HN 0.422 nan 8.230 nan 0.000 0.432 50 M N -0.020 119.438 119.600 -0.237 0.000 2.106 50 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 50 M C 2.306 178.271 176.300 -0.559 0.000 1.068 50 M CA 2.106 57.173 55.300 -0.388 0.000 1.100 50 M CB -0.469 31.879 32.600 -0.419 0.000 1.351 50 M HN 0.244 nan 8.290 nan 0.000 0.404 51 A N -0.522 122.068 122.820 -0.383 0.000 1.883 51 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 51 A C 2.339 179.822 177.584 -0.168 0.000 1.186 51 A CA 2.412 54.303 52.037 -0.244 0.000 0.624 51 A CB -1.466 17.576 19.000 0.069 0.000 0.822 51 A HN 0.627 nan 8.150 nan 0.000 0.444 52 A N -0.450 122.323 122.820 -0.078 0.000 1.897 52 A HA 0.028 4.347 4.320 -0.000 0.000 0.215 52 A C 2.135 179.659 177.584 -0.099 0.000 1.181 52 A CA 1.295 53.313 52.037 -0.032 0.000 0.620 52 A CB -0.554 18.532 19.000 0.145 0.000 0.821 52 A HN 0.487 nan 8.150 nan 0.000 0.443 53 I N -0.521 119.971 120.570 -0.129 0.000 2.127 53 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 53 I C 2.397 178.382 176.117 -0.220 0.000 1.075 53 I CA 1.319 62.538 61.300 -0.136 0.000 1.334 53 I CB -0.391 37.519 38.000 -0.152 0.000 1.040 53 I HN 0.156 nan 8.210 nan 0.000 0.405 54 V N 0.964 120.665 119.914 -0.354 0.000 2.287 54 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 54 V C 2.688 178.405 176.094 -0.628 0.000 1.053 54 V CA 2.115 64.130 62.300 -0.474 0.000 1.027 54 V CB -0.930 30.547 31.823 -0.577 0.000 0.646 54 V HN 0.515 nan 8.190 nan 0.000 0.447 55 A N -0.364 122.142 122.820 -0.525 0.000 1.858 55 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 55 A C 2.201 179.625 177.584 -0.267 0.000 1.190 55 A CA 1.989 53.772 52.037 -0.423 0.000 0.617 55 A CB -0.610 18.301 19.000 -0.149 0.000 0.827 55 A HN 0.494 nan 8.150 nan 0.000 0.443 56 L N -0.809 120.300 121.223 -0.190 0.000 2.046 56 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 56 L C 2.508 179.355 176.870 -0.039 0.000 1.077 56 L CA 1.673 56.452 54.840 -0.103 0.000 0.747 56 L CB -0.622 41.422 42.059 -0.025 0.000 0.896 56 L HN 0.466 nan 8.230 nan 0.000 0.432 57 E N 0.017 120.168 120.200 -0.083 0.000 2.338 57 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 57 E C 1.874 178.440 176.600 -0.057 0.000 1.007 57 E CA 0.703 57.073 56.400 -0.050 0.000 0.849 57 E CB -0.041 29.613 29.700 -0.076 0.000 0.774 57 E HN 0.468 nan 8.360 nan 0.000 0.506 58 A N 0.696 123.446 122.820 -0.117 0.000 2.252 58 A HA 0.068 4.388 4.320 -0.000 0.000 0.207 58 A C 0.662 178.250 177.584 0.006 0.000 1.194 58 A CA 0.107 52.115 52.037 -0.049 0.000 0.809 58 A CB -0.152 18.812 19.000 -0.061 0.000 0.814 58 A HN 0.067 nan 8.150 nan 0.000 0.482 59 L N 0.234 121.454 121.223 -0.004 0.000 2.276 59 L HA 0.271 4.611 4.340 -0.000 0.000 0.286 59 L C 0.513 177.409 176.870 0.042 0.000 1.061 59 L CA -0.797 54.040 54.840 -0.006 0.000 0.807 59 L CB 1.268 43.250 42.059 -0.128 0.000 1.177 59 L HN 0.039 nan 8.230 nan 0.000 0.429 60 K N 2.186 122.598 120.400 0.021 0.000 2.417 60 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 60 K C -0.325 176.270 176.600 -0.008 0.000 1.023 60 K CA 0.122 56.414 56.287 0.010 0.000 1.122 60 K CB -0.084 32.423 32.500 0.011 0.000 0.850 60 K HN 0.695 nan 8.250 nan 0.000 0.521 61 E N -1.673 118.532 120.200 0.009 0.000 2.409 61 E HA 0.222 4.572 4.350 -0.000 0.000 0.280 61 E C -1.301 175.325 176.600 0.043 0.000 1.079 61 E CA -0.824 55.551 56.400 -0.043 0.000 0.840 61 E CB -0.194 29.514 29.700 0.013 0.000 1.309 61 E HN 0.067 nan 8.360 nan 0.000 0.447 62 H N -0.619 118.545 119.070 0.156 0.000 3.107 62 H HA 0.407 4.963 4.556 -0.000 0.000 0.301 62 H C -0.394 175.059 175.328 0.208 0.000 0.981 62 H CA 0.478 56.666 56.048 0.232 0.000 1.443 62 H CB 0.156 29.967 29.762 0.082 0.000 1.479 62 H HN 0.504 nan 8.280 nan 0.000 0.564 63 C N 2.448 121.964 119.300 0.359 0.000 2.913 63 C HA 0.360 4.820 4.460 -0.000 0.000 0.322 63 C C -0.106 174.895 174.990 0.017 0.000 1.292 63 C CA -1.036 58.006 59.018 0.040 0.000 1.649 63 C CB 1.563 29.188 27.740 -0.193 0.000 2.139 63 C HN 0.922 nan 8.230 nan 0.000 0.475 64 E N 0.556 120.731 120.200 -0.041 0.000 2.113 64 E HA 0.687 5.037 4.350 -0.000 0.000 0.273 64 E C -1.437 175.085 176.600 -0.130 0.000 0.924 64 E CA -0.373 55.992 56.400 -0.059 0.000 0.764 64 E CB 1.025 30.699 29.700 -0.043 0.000 1.104 64 E HN 0.359 nan 8.360 nan 0.000 0.406 65 V N 4.825 124.631 119.914 -0.180 0.000 2.735 65 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 65 V C -0.310 175.591 176.094 -0.321 0.000 1.061 65 V CA -0.986 61.156 62.300 -0.264 0.000 0.913 65 V CB 1.871 33.493 31.823 -0.336 0.000 1.005 65 V HN 0.866 nan 8.190 nan 0.000 0.428 66 I N 5.238 125.607 120.570 -0.336 0.000 2.328 66 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 66 I C -1.069 174.746 176.117 -0.504 0.000 1.012 66 I CA -0.456 60.620 61.300 -0.373 0.000 1.195 66 I CB 0.691 38.519 38.000 -0.286 0.000 1.350 66 I HN 0.588 nan 8.210 nan 0.000 0.464 67 L N 7.368 128.230 121.223 -0.603 0.000 2.280 67 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 67 L C -0.405 176.207 176.870 -0.429 0.000 1.023 67 L CA -0.194 54.271 54.840 -0.625 0.000 0.819 67 L CB 1.471 42.949 42.059 -0.969 0.000 1.212 67 L HN 0.575 nan 8.230 nan 0.000 0.420 68 S N 2.460 117.955 115.700 -0.341 0.000 2.541 68 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 68 S C -0.320 174.321 174.600 0.068 0.000 1.196 68 S CA -0.424 57.705 58.200 -0.118 0.000 1.062 68 S CB 1.684 64.866 63.200 -0.030 0.000 1.009 68 S HN 0.678 nan 8.310 nan 0.000 0.502 69 T N 0.578 115.233 114.554 0.169 0.000 3.087 69 T HA 0.293 4.643 4.350 -0.000 0.000 0.351 69 T C -1.098 173.781 174.700 0.299 0.000 1.520 69 T CA -0.727 61.528 62.100 0.258 0.000 1.111 69 T CB 1.015 70.099 68.868 0.359 0.000 1.353 69 T HN 0.597 nan 8.240 nan 0.000 0.481 70 D N 1.869 122.407 120.400 0.230 0.000 2.349 70 D HA 0.208 4.848 4.640 -0.000 0.000 0.214 70 D C 0.755 177.171 176.300 0.194 0.000 1.063 70 D CA -0.169 53.954 54.000 0.205 0.000 0.847 70 D CB 0.320 41.204 40.800 0.141 0.000 0.933 70 D HN 0.321 nan 8.370 nan 0.000 0.513 71 S N 0.397 116.231 115.700 0.222 0.000 2.465 71 S HA -0.020 4.450 4.470 -0.000 0.000 0.280 71 S C 1.157 175.834 174.600 0.129 0.000 1.232 71 S CA -0.464 57.850 58.200 0.190 0.000 1.066 71 S CB 0.733 64.066 63.200 0.221 0.000 0.929 71 S HN 0.099 nan 8.310 nan 0.000 0.494 72 Q N 3.892 123.748 119.800 0.093 0.000 2.167 72 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 72 Q C 1.255 177.256 176.000 0.002 0.000 0.970 72 Q CA 1.493 57.291 55.803 -0.008 0.000 0.855 72 Q CB -0.316 28.440 28.738 0.031 0.000 0.911 72 Q HN 0.996 nan 8.270 nan 0.000 0.438 73 Y N 0.504 120.829 120.300 0.043 0.000 2.145 73 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 73 Y C 2.151 178.169 175.900 0.196 0.000 1.145 73 Y CA 1.404 59.608 58.100 0.174 0.000 1.148 73 Y CB -0.304 38.297 38.460 0.235 0.000 0.981 73 Y HN -0.141 nan 8.280 nan 0.000 0.507 74 V N 0.961 120.956 119.914 0.135 0.000 2.343 74 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 74 V C 2.532 178.469 176.094 -0.262 0.000 1.051 74 V CA 2.238 64.585 62.300 0.077 0.000 1.036 74 V CB -0.811 31.112 31.823 0.166 0.000 0.654 74 V HN 0.338 nan 8.190 nan 0.000 0.451 75 R N -0.065 120.072 120.500 -0.606 0.000 2.080 75 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 75 R C 2.471 178.142 176.300 -1.049 0.000 1.137 75 R CA 2.198 57.441 56.100 -1.428 0.000 0.943 75 R CB -0.289 29.183 30.300 -1.381 0.000 0.846 75 R HN 0.605 nan 8.270 nan 0.000 0.431 76 Q N -1.022 118.243 119.800 -0.892 0.000 2.135 76 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 76 Q C 2.077 177.113 176.000 -1.608 0.000 0.981 76 Q CA 1.426 56.468 55.803 -1.268 0.000 0.856 76 Q CB -0.197 27.665 28.738 -1.460 0.000 0.902 76 Q HN 0.572 nan 8.270 nan 0.000 0.425 77 G N 1.320 109.442 108.800 -1.130 0.000 2.453 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 77 G C 1.396 175.858 174.900 -0.730 0.000 1.201 77 G CA 0.541 45.063 45.100 -0.963 0.000 0.784 77 G HN 0.116 nan 8.290 nan 0.000 0.545 78 I N 2.027 122.327 120.570 -0.450 0.000 2.076 78 I HA -0.173 3.997 4.170 -0.000 0.000 0.237 78 I C 3.138 179.043 176.117 -0.353 0.000 1.059 78 I CA 2.167 63.275 61.300 -0.320 0.000 1.317 78 I CB -1.664 36.072 38.000 -0.439 0.000 1.037 78 I HN 0.381 nan 8.210 nan 0.000 0.398 79 T N -2.156 112.127 114.554 -0.452 0.000 3.163 79 T HA -0.117 4.233 4.350 -0.000 0.000 0.260 79 T C 1.478 175.913 174.700 -0.442 0.000 1.156 79 T CA 1.205 63.081 62.100 -0.374 0.000 1.072 79 T CB 0.175 68.816 68.868 -0.379 0.000 0.937 79 T HN 0.537 nan 8.240 nan 0.000 0.528 80 Q N -1.829 117.601 119.800 -0.617 0.000 2.477 80 Q HA 0.167 4.507 4.340 -0.000 0.000 0.197 80 Q C 1.169 176.835 176.000 -0.556 0.000 0.706 80 Q CA -0.301 55.128 55.803 -0.623 0.000 0.900 80 Q CB 0.197 28.429 28.738 -0.844 0.000 1.285 80 Q HN 0.495 nan 8.270 nan 0.000 0.504 81 W N 1.167 122.022 121.300 -0.742 0.000 2.488 81 W HA 0.103 4.763 4.660 0.000 0.000 0.304 81 W C 2.008 177.705 176.519 -1.370 0.000 1.175 81 W CA 0.001 56.600 57.345 -1.242 0.000 1.365 81 W CB -1.058 27.270 29.460 -1.887 0.000 1.131 81 W HN 0.255 nan 8.180 nan 0.000 0.520 82 I N 0.727 120.772 120.570 -0.875 0.000 2.358 82 I HA -0.441 3.729 4.170 -0.000 0.000 0.257 82 I C 2.575 178.558 176.117 -0.222 0.000 1.123 82 I CA 2.296 63.380 61.300 -0.360 0.000 1.393 82 I CB -0.312 37.620 38.000 -0.113 0.000 1.073 82 I HN -0.009 nan 8.210 nan 0.000 0.437 83 H N 1.351 120.229 119.070 -0.320 0.000 2.276 83 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 83 H C 2.071 177.257 175.328 -0.236 0.000 1.073 83 H CA 2.419 58.333 56.048 -0.224 0.000 1.311 83 H CB -0.159 29.485 29.762 -0.197 0.000 1.379 83 H HN 0.368 nan 8.280 nan 0.000 0.494 84 N N 0.061 118.613 118.700 -0.247 0.000 2.043 84 N HA -0.203 4.536 4.740 -0.000 0.000 0.193 84 N C 1.881 177.266 175.510 -0.209 0.000 1.037 84 N CA 1.421 54.333 53.050 -0.231 0.000 0.851 84 N CB -0.685 37.692 38.487 -0.183 0.000 1.027 84 N HN 0.496 nan 8.380 nan 0.000 0.422 85 W N 1.987 123.101 121.300 -0.310 0.000 2.321 85 W HA -0.091 4.569 4.660 -0.000 0.000 0.306 85 W C 2.225 178.159 176.519 -0.975 0.000 1.217 85 W CA 0.596 57.646 57.345 -0.491 0.000 1.257 85 W CB -0.957 28.303 29.460 -0.334 0.000 1.145 85 W HN 0.209 nan 8.180 nan 0.000 0.509 86 K N -0.033 119.940 120.400 -0.712 0.000 2.009 86 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 86 K C 2.105 178.401 176.600 -0.506 0.000 1.049 86 K CA 1.881 57.717 56.287 -0.751 0.000 0.929 86 K CB -0.629 31.615 32.500 -0.425 0.000 0.714 86 K HN 0.018 nan 8.250 nan 0.000 0.440 87 A N 0.805 123.384 122.820 -0.402 0.000 2.238 87 A HA -0.010 4.310 4.320 -0.000 0.000 0.208 87 A C 1.631 179.092 177.584 -0.206 0.000 1.177 87 A CA 0.392 52.262 52.037 -0.278 0.000 0.804 87 A CB -0.086 18.745 19.000 -0.282 0.000 0.823 87 A HN 0.157 nan 8.150 nan 0.000 0.482 88 R N -0.774 119.590 120.500 -0.225 0.000 2.577 88 R HA 0.265 4.605 4.340 -0.000 0.000 0.344 88 R C 0.922 177.158 176.300 -0.107 0.000 1.037 88 R CA 0.622 56.648 56.100 -0.124 0.000 1.102 88 R CB -0.151 30.114 30.300 -0.059 0.000 1.313 88 R HN 0.571 nan 8.270 nan 0.000 0.561 89 G N 1.298 109.986 108.800 -0.186 0.000 2.249 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 89 G C -0.546 174.407 174.900 0.089 0.000 1.036 89 G CA 0.372 45.438 45.100 -0.058 0.000 0.824 89 G HN 0.580 nan 8.290 nan 0.000 0.504 90 W N -2.694 118.617 121.300 0.018 0.000 4.599 90 W HA -0.047 4.613 4.660 -0.000 0.000 0.437 90 W C 0.434 176.893 176.519 -0.100 0.000 1.771 90 W CA 0.558 57.864 57.345 -0.064 0.000 0.758 90 W CB -1.338 28.049 29.460 -0.122 0.000 2.910 90 W HN 0.433 nan 8.180 nan 0.000 0.944 91 K N 0.723 121.184 120.400 0.102 0.000 2.507 91 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 91 K C 0.613 177.276 176.600 0.105 0.000 0.943 91 K CA -0.291 56.034 56.287 0.064 0.000 0.794 91 K CB 1.265 33.794 32.500 0.049 0.000 1.188 91 K HN 0.092 nan 8.250 nan 0.000 0.428 92 T N -0.554 114.030 114.554 0.049 0.000 2.681 92 T HA 0.191 4.541 4.350 -0.000 0.000 0.333 92 T C 1.397 176.136 174.700 0.064 0.000 1.049 92 T CA 0.202 62.352 62.100 0.083 0.000 1.002 92 T CB 0.419 69.291 68.868 0.007 0.000 1.161 92 T HN 0.436 nan 8.240 nan 0.000 0.519 93 A N -0.016 122.826 122.820 0.038 0.000 2.125 93 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 93 A C 1.233 178.824 177.584 0.011 0.000 1.156 93 A CA 1.122 53.171 52.037 0.019 0.000 0.671 93 A CB -0.503 18.500 19.000 0.005 0.000 0.794 93 A HN 0.829 nan 8.150 nan 0.000 0.459 94 D N 0.079 120.484 120.400 0.007 0.000 2.804 94 D HA 0.190 4.830 4.640 -0.000 0.000 0.308 94 D C -0.371 175.930 176.300 0.001 0.000 1.371 94 D CA -0.248 53.753 54.000 0.002 0.000 0.823 94 D CB 0.372 41.169 40.800 -0.004 0.000 1.126 94 D HN 0.050 nan 8.370 nan 0.000 0.467 95 K N 0.935 121.340 120.400 0.009 0.000 1.226 95 K HA -0.262 4.058 4.320 -0.000 0.000 0.750 95 K C 0.202 176.802 176.600 -0.001 0.000 1.872 95 K CA 0.686 56.978 56.287 0.009 0.000 1.268 95 K CB -0.420 32.083 32.500 0.005 0.000 2.312 95 K HN 0.400 nan 8.250 nan 0.000 0.456 96 K N -2.000 118.399 120.400 -0.001 0.000 5.169 96 K HA -0.151 4.169 4.320 -0.000 0.000 0.628 96 K C -2.702 173.882 176.600 -0.026 0.000 2.572 96 K CA 0.175 56.454 56.287 -0.013 0.000 1.957 96 K CB -0.986 31.501 32.500 -0.021 0.000 2.585 96 K HN 0.439 nan 8.250 nan 0.000 0.224 97 P HA -0.107 nan 4.420 nan 0.000 0.274 97 P C -0.712 176.507 177.300 -0.135 0.000 1.224 97 P CA -0.134 62.922 63.100 -0.073 0.000 0.803 97 P CB 0.358 32.010 31.700 -0.080 0.000 0.876 98 V N -1.980 117.798 119.914 -0.227 0.000 2.604 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 98 V C -0.124 175.809 176.094 -0.268 0.000 1.043 98 V CA -1.376 60.703 62.300 -0.369 0.000 0.888 98 V CB 1.831 33.120 31.823 -0.890 0.000 0.995 98 V HN 0.220 nan 8.190 nan 0.000 0.429 99 K N 3.918 124.222 120.400 -0.161 0.000 2.504 99 K HA -0.016 4.304 4.320 -0.000 0.000 0.278 99 K C 0.502 177.171 176.600 0.114 0.000 1.025 99 K CA 1.186 57.468 56.287 -0.009 0.000 1.093 99 K CB -0.346 32.196 32.500 0.070 0.000 0.873 99 K HN 1.044 nan 8.250 nan 0.000 0.483 100 N N 1.428 120.176 118.700 0.080 0.000 2.747 100 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 100 N C 0.899 176.450 175.510 0.070 0.000 1.107 100 N CA 0.867 53.972 53.050 0.092 0.000 0.707 100 N CB -1.670 36.907 38.487 0.151 0.000 1.054 100 N HN 0.408 nan 8.380 nan 0.000 0.555 101 V N 1.369 121.238 119.914 -0.076 0.000 2.392 101 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 101 V C 2.288 178.223 176.094 -0.265 0.000 1.059 101 V CA 2.807 64.948 62.300 -0.266 0.000 1.051 101 V CB -0.145 31.417 31.823 -0.436 0.000 0.658 101 V HN 0.524 nan 8.190 nan 0.000 0.455 102 D N -0.394 119.899 120.400 -0.179 0.000 2.133 102 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 102 D C 2.009 178.241 176.300 -0.115 0.000 0.997 102 D CA 2.169 56.080 54.000 -0.148 0.000 0.840 102 D CB -0.509 40.231 40.800 -0.100 0.000 0.947 102 D HN 0.524 nan 8.370 nan 0.000 0.452 103 L N -1.618 119.543 121.223 -0.102 0.000 2.127 103 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 103 L C 2.818 179.657 176.870 -0.052 0.000 1.080 103 L CA 0.511 55.277 54.840 -0.123 0.000 0.768 103 L CB -0.645 41.288 42.059 -0.212 0.000 0.924 103 L HN 0.044 nan 8.230 nan 0.000 0.444 104 W N 0.959 122.260 121.300 0.001 0.000 2.355 104 W HA -0.251 4.409 4.660 -0.000 0.000 0.309 104 W C 2.896 179.463 176.519 0.080 0.000 1.206 104 W CA 1.261 58.671 57.345 0.110 0.000 1.284 104 W CB -0.082 29.478 29.460 0.167 0.000 1.145 104 W HN 0.222 nan 8.180 nan 0.000 0.502 105 Q N 0.862 120.662 119.800 0.001 0.000 2.084 105 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 105 Q C 2.346 178.406 176.000 0.100 0.000 0.978 105 Q CA 1.690 57.418 55.803 -0.126 0.000 0.844 105 Q CB -0.356 28.008 28.738 -0.624 0.000 0.898 105 Q HN 0.238 nan 8.270 nan 0.000 0.426 106 R N -0.079 120.438 120.500 0.030 0.000 2.081 106 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 106 R C 2.360 178.717 176.300 0.096 0.000 1.131 106 R CA 1.400 57.524 56.100 0.039 0.000 0.960 106 R CB -0.262 30.027 30.300 -0.017 0.000 0.856 106 R HN 0.382 nan 8.270 nan 0.000 0.436 107 L N 1.165 122.474 121.223 0.142 0.000 2.072 107 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 107 L C 1.797 178.841 176.870 0.291 0.000 1.079 107 L CA 2.184 57.142 54.840 0.196 0.000 0.752 107 L CB -0.778 41.407 42.059 0.210 0.000 0.906 107 L HN 0.181 nan 8.230 nan 0.000 0.436 108 D N -0.246 120.389 120.400 0.391 0.000 2.172 108 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 108 D C 1.975 178.447 176.300 0.286 0.000 0.999 108 D CA 1.676 55.924 54.000 0.412 0.000 0.856 108 D CB -0.010 41.137 40.800 0.578 0.000 0.934 108 D HN 0.492 nan 8.370 nan 0.000 0.453 109 A N 0.489 123.448 122.820 0.231 0.000 1.854 109 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 109 A C 2.425 180.071 177.584 0.102 0.000 1.192 109 A CA 2.123 54.251 52.037 0.152 0.000 0.611 109 A CB -1.150 17.921 19.000 0.118 0.000 0.832 109 A HN 0.307 nan 8.150 nan 0.000 0.442 110 A N -0.537 122.343 122.820 0.100 0.000 2.131 110 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 110 A C 2.079 179.726 177.584 0.105 0.000 1.158 110 A CA 1.363 53.444 52.037 0.074 0.000 0.665 110 A CB -0.554 18.493 19.000 0.079 0.000 0.795 110 A HN 0.492 nan 8.150 nan 0.000 0.460 111 L N -1.190 120.130 121.223 0.162 0.000 2.049 111 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 111 L C 2.668 179.611 176.870 0.122 0.000 1.074 111 L CA 0.987 55.947 54.840 0.199 0.000 0.749 111 L CB -0.894 41.348 42.059 0.305 0.000 0.907 111 L HN 0.445 nan 8.230 nan 0.000 0.439 112 G N -0.996 107.869 108.800 0.108 0.000 2.615 112 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 112 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 112 G C 1.441 176.344 174.900 0.004 0.000 1.135 112 G CA 0.163 45.306 45.100 0.071 0.000 0.772 112 G HN 0.247 nan 8.290 nan 0.000 0.542 113 Q N -0.293 119.435 119.800 -0.119 0.000 2.402 113 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 113 Q C 0.325 175.963 176.000 -0.603 0.000 0.919 113 Q CA 0.643 56.209 55.803 -0.395 0.000 0.923 113 Q CB 0.343 28.685 28.738 -0.659 0.000 1.048 113 Q HN 0.630 nan 8.270 nan 0.000 0.515 114 H N -1.423 117.707 119.070 0.100 0.000 2.966 114 H HA 0.328 4.884 4.556 -0.000 0.000 0.330 114 H C -0.577 174.772 175.328 0.034 0.000 1.292 114 H CA -0.723 55.367 56.048 0.070 0.000 1.127 114 H CB 0.663 30.422 29.762 -0.005 0.000 1.863 114 H HN -0.169 nan 8.280 nan 0.000 0.543 115 Q N 1.786 121.674 119.800 0.147 0.000 2.456 115 Q HA 0.274 4.614 4.340 -0.000 0.000 0.234 115 Q C -0.226 175.765 176.000 -0.015 0.000 1.061 115 Q CA -0.390 55.446 55.803 0.054 0.000 0.896 115 Q CB 0.492 29.247 28.738 0.029 0.000 1.233 115 Q HN 0.315 nan 8.270 nan 0.000 0.506 116 I N 2.098 122.643 120.570 -0.041 0.000 2.315 116 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 116 I C 0.473 176.448 176.117 -0.237 0.000 1.006 116 I CA -0.363 60.795 61.300 -0.237 0.000 1.265 116 I CB 0.965 38.745 38.000 -0.367 0.000 1.387 116 I HN 0.216 nan 8.210 nan 0.000 0.475 117 K N 6.745 126.959 120.400 -0.311 0.000 2.347 117 K HA 0.287 4.607 4.320 -0.000 0.000 0.262 117 K C -1.246 175.147 176.600 -0.344 0.000 1.052 117 K CA -0.489 55.673 56.287 -0.207 0.000 0.946 117 K CB 0.696 33.105 32.500 -0.152 0.000 1.220 117 K HN 0.366 nan 8.250 nan 0.000 0.450 118 W N 2.565 123.657 121.300 -0.346 0.000 2.218 118 W HA 0.149 4.809 4.660 -0.000 0.000 0.326 118 W C 0.361 176.395 176.519 -0.809 0.000 1.276 118 W CA -0.263 56.665 57.345 -0.695 0.000 1.210 118 W CB 0.675 29.474 29.460 -1.102 0.000 1.143 118 W HN 0.452 nan 8.180 nan 0.000 0.563 119 E N 3.086 122.968 120.200 -0.530 0.000 2.141 119 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 119 E C -1.465 174.950 176.600 -0.308 0.000 0.883 119 E CA -0.743 55.438 56.400 -0.365 0.000 0.744 119 E CB 0.408 29.994 29.700 -0.190 0.000 1.150 119 E HN 0.518 nan 8.360 nan 0.000 0.420 120 W N 5.908 127.273 121.300 0.109 0.000 2.072 120 W HA 0.233 4.893 4.660 -0.000 0.000 0.413 120 W C 0.181 176.737 176.519 0.062 0.000 0.865 120 W CA -1.024 56.369 57.345 0.080 0.000 1.579 120 W CB 0.282 29.762 29.460 0.034 0.000 1.720 120 W HN 0.191 nan 8.180 nan 0.000 0.301 121 V N 0.836 120.883 119.914 0.220 0.000 2.555 121 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 121 V C 0.819 177.011 176.094 0.163 0.000 1.044 121 V CA -1.538 60.853 62.300 0.150 0.000 1.026 121 V CB 0.780 32.660 31.823 0.095 0.000 0.981 121 V HN 0.502 nan 8.190 nan 0.000 0.480 122 K N 3.495 123.979 120.400 0.140 0.000 2.213 122 K HA 0.172 4.492 4.320 -0.000 0.000 0.243 122 K C 1.677 178.356 176.600 0.132 0.000 1.085 122 K CA 0.782 57.146 56.287 0.130 0.000 0.818 122 K CB -0.239 32.329 32.500 0.114 0.000 1.106 122 K HN 0.898 nan 8.250 nan 0.000 0.520 123 G N 0.025 108.901 108.800 0.126 0.000 2.649 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 123 G C 1.115 176.105 174.900 0.150 0.000 1.189 123 G CA 1.259 46.436 45.100 0.129 0.000 0.777 123 G HN 0.778 nan 8.290 nan 0.000 0.602 124 H N -0.142 118.995 119.070 0.112 0.000 2.575 124 H HA 0.561 5.117 4.556 -0.000 0.000 0.256 124 H C 1.348 176.788 175.328 0.186 0.000 1.162 124 H CA 0.187 56.331 56.048 0.159 0.000 0.969 124 H CB 0.224 30.076 29.762 0.150 0.000 1.796 124 H HN 0.288 nan 8.280 nan 0.000 0.607 125 A N -0.191 122.761 122.820 0.220 0.000 2.411 125 A HA 0.408 4.728 4.320 -0.000 0.000 0.251 125 A C 1.523 179.071 177.584 -0.061 0.000 1.317 125 A CA 0.420 52.526 52.037 0.115 0.000 0.904 125 A CB -0.224 18.838 19.000 0.103 0.000 0.993 125 A HN 0.479 nan 8.150 nan 0.000 0.504 126 G N -0.505 108.206 108.800 -0.148 0.000 2.887 126 G HA2 0.456 4.416 3.960 -0.000 0.000 0.210 126 G HA3 0.456 4.416 3.960 -0.000 0.000 0.210 126 G C 0.134 174.628 174.900 -0.676 0.000 1.964 126 G CA 0.296 45.248 45.100 -0.247 0.000 0.738 126 G HN 1.277 nan 8.290 nan 0.000 0.790 127 H N -1.262 117.807 119.070 -0.003 0.000 3.637 127 H HA -0.133 4.423 4.556 -0.000 0.000 0.249 127 H C -2.503 172.783 175.328 -0.071 0.000 0.631 127 H CA 0.244 56.270 56.048 -0.036 0.000 0.799 127 H CB -1.673 28.145 29.762 0.094 0.000 1.170 127 H HN 0.269 nan 8.280 nan 0.000 0.385 128 P HA -0.006 nan 4.420 nan 0.000 0.219 128 P C 1.186 178.421 177.300 -0.108 0.000 1.154 128 P CA 1.472 64.589 63.100 0.027 0.000 0.826 128 P CB 0.205 31.898 31.700 -0.010 0.000 0.795 129 E N -0.079 119.930 120.200 -0.319 0.000 2.108 129 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 129 E C 1.757 178.251 176.600 -0.176 0.000 1.022 129 E CA 1.635 57.787 56.400 -0.414 0.000 0.823 129 E CB -1.015 27.971 29.700 -1.191 0.000 0.744 129 E HN 0.393 nan 8.360 nan 0.000 0.456 130 N N -0.203 118.426 118.700 -0.117 0.000 2.039 130 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 130 N C 1.859 177.364 175.510 -0.008 0.000 1.044 130 N CA 1.083 54.149 53.050 0.027 0.000 0.847 130 N CB -0.136 38.383 38.487 0.053 0.000 1.030 130 N HN 0.051 nan 8.380 nan 0.000 0.422 131 E N 1.478 121.645 120.200 -0.055 0.000 2.160 131 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 131 E C 1.915 178.502 176.600 -0.021 0.000 0.991 131 E CA 1.113 57.468 56.400 -0.074 0.000 0.810 131 E CB 0.002 29.645 29.700 -0.095 0.000 0.742 131 E HN 0.153 nan 8.360 nan 0.000 0.466 132 R N -0.880 119.609 120.500 -0.019 0.000 2.081 132 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 132 R C 2.300 178.607 176.300 0.012 0.000 1.131 132 R CA 1.678 57.772 56.100 -0.012 0.000 0.960 132 R CB -0.657 29.621 30.300 -0.036 0.000 0.856 132 R HN 0.303 nan 8.270 nan 0.000 0.436 133 C N 0.403 119.723 119.300 0.034 0.000 2.425 133 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 133 C C 2.386 177.415 174.990 0.065 0.000 1.280 133 C CA 1.171 60.234 59.018 0.076 0.000 1.744 133 C CB -1.337 26.479 27.740 0.127 0.000 1.989 133 C HN 0.653 nan 8.230 nan 0.000 0.491 134 N N 0.819 119.547 118.700 0.046 0.000 2.205 134 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 134 N C 1.603 177.129 175.510 0.027 0.000 1.015 134 N CA 1.479 54.552 53.050 0.038 0.000 0.862 134 N CB -0.180 38.319 38.487 0.019 0.000 0.986 134 N HN 0.594 nan 8.380 nan 0.000 0.429 135 E N -0.329 119.883 120.200 0.019 0.000 2.072 135 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 135 E C 1.920 178.524 176.600 0.006 0.000 0.982 135 E CA 0.779 57.185 56.400 0.010 0.000 0.803 135 E CB -0.054 29.649 29.700 0.005 0.000 0.755 135 E HN 0.413 nan 8.360 nan 0.000 0.453 136 L N 0.730 121.960 121.223 0.012 0.000 2.056 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 136 L C 2.608 179.470 176.870 -0.013 0.000 1.078 136 L CA 1.010 55.850 54.840 0.000 0.000 0.749 136 L CB -0.478 41.593 42.059 0.021 0.000 0.901 136 L HN 0.130 nan 8.230 nan 0.000 0.433 137 A N 0.054 122.883 122.820 0.015 0.000 1.851 137 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 137 A C 2.411 179.998 177.584 0.005 0.000 1.195 137 A CA 1.751 53.798 52.037 0.017 0.000 0.622 137 A CB -0.612 18.427 19.000 0.064 0.000 0.831 137 A HN 0.274 nan 8.150 nan 0.000 0.444 138 R N -0.801 119.705 120.500 0.011 0.000 2.091 138 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 138 R C 2.493 178.790 176.300 -0.005 0.000 1.136 138 R CA 1.312 57.415 56.100 0.006 0.000 0.959 138 R CB -0.475 29.831 30.300 0.009 0.000 0.856 138 R HN 0.546 nan 8.270 nan 0.000 0.437 139 A N 0.857 123.670 122.820 -0.012 0.000 1.883 139 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 139 A C 2.335 179.898 177.584 -0.034 0.000 1.186 139 A CA 1.902 53.925 52.037 -0.022 0.000 0.624 139 A CB -0.724 18.261 19.000 -0.025 0.000 0.822 139 A HN 0.457 nan 8.150 nan 0.000 0.444 140 A N -0.276 122.515 122.820 -0.048 0.000 1.902 140 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 140 A C 2.508 180.069 177.584 -0.038 0.000 1.181 140 A CA 2.113 54.108 52.037 -0.069 0.000 0.623 140 A CB -1.030 17.899 19.000 -0.118 0.000 0.818 140 A HN 1.123 nan 8.150 nan 0.000 0.443 141 A N -0.755 122.058 122.820 -0.012 0.000 1.933 141 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 141 A C 2.022 179.603 177.584 -0.005 0.000 1.175 141 A CA 1.722 53.763 52.037 0.005 0.000 0.628 141 A CB -0.459 18.549 19.000 0.012 0.000 0.814 141 A HN 0.464 nan 8.150 nan 0.000 0.444 142 M N -0.713 118.880 119.600 -0.011 0.000 2.618 142 M HA 0.064 4.544 4.480 -0.000 0.000 0.240 142 M C 0.627 176.916 176.300 -0.019 0.000 1.123 142 M CA 0.684 55.977 55.300 -0.012 0.000 1.060 142 M CB -0.812 31.781 32.600 -0.011 0.000 1.535 142 M HN 0.624 nan 8.290 nan 0.000 0.507 143 N N 1.183 119.866 118.700 -0.029 0.000 2.620 143 N HA 0.147 4.887 4.740 -0.000 0.000 0.277 143 N C -2.774 172.703 175.510 -0.055 0.000 1.726 143 N CA -0.850 52.177 53.050 -0.038 0.000 0.840 143 N CB 1.376 39.839 38.487 -0.041 0.000 1.379 143 N HN -0.067 nan 8.380 nan 0.000 0.506 144 P HA 0.052 nan 4.420 nan 0.000 0.265 144 P C 0.376 177.618 177.300 -0.096 0.000 1.193 144 P CA 0.452 63.507 63.100 -0.074 0.000 0.765 144 P CB 1.405 33.085 31.700 -0.032 0.000 0.823 145 T N -0.162 114.297 114.554 -0.159 0.000 3.058 145 T HA 0.362 4.712 4.350 -0.000 0.000 0.278 145 T C 0.399 174.998 174.700 -0.168 0.000 0.974 145 T CA -0.132 61.884 62.100 -0.140 0.000 0.893 145 T CB -0.051 68.741 68.868 -0.126 0.000 1.138 145 T HN 0.236 nan 8.240 nan 0.000 0.529 146 L N 0.552 121.616 121.223 -0.265 0.000 2.359 146 L HA 0.637 4.977 4.340 -0.000 0.000 0.256 146 L C -0.819 175.980 176.870 -0.118 0.000 1.026 146 L CA -1.120 53.574 54.840 -0.244 0.000 0.828 146 L CB 2.761 44.562 42.059 -0.429 0.000 1.406 146 L HN 0.091 nan 8.230 nan 0.000 0.413 147 E N 0.745 120.959 120.200 0.024 0.000 2.156 147 E HA 0.075 4.425 4.350 -0.000 0.000 0.279 147 E C -1.104 175.665 176.600 0.283 0.000 0.965 147 E CA -0.621 55.860 56.400 0.135 0.000 0.789 147 E CB 1.299 31.051 29.700 0.087 0.000 1.098 147 E HN 0.450 nan 8.360 nan 0.000 0.397 148 D N 3.978 124.602 120.400 0.373 0.000 2.600 148 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 148 D C 1.053 177.460 176.300 0.179 0.000 1.119 148 D CA 0.217 54.388 54.000 0.285 0.000 1.051 148 D CB 0.061 40.902 40.800 0.068 0.000 1.106 148 D HN 0.539 nan 8.370 nan 0.000 0.491 149 T N 0.835 115.479 114.554 0.150 0.000 2.802 149 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 149 T C 1.745 176.483 174.700 0.063 0.000 1.062 149 T CA 1.834 63.989 62.100 0.092 0.000 1.133 149 T CB -0.230 68.679 68.868 0.068 0.000 0.852 149 T HN 0.415 nan 8.240 nan 0.000 0.485 150 G N -1.058 107.778 108.800 0.060 0.000 2.744 150 G HA2 0.044 4.004 3.960 -0.000 0.000 0.211 150 G HA3 0.044 4.004 3.960 -0.000 0.000 0.211 150 G C 0.299 175.232 174.900 0.056 0.000 1.143 150 G CA -0.232 44.883 45.100 0.026 0.000 0.788 150 G HN 0.704 nan 8.290 nan 0.000 0.534 151 Y N 1.416 121.690 120.300 -0.042 0.000 2.359 151 Y HA 0.380 4.930 4.550 -0.000 0.000 0.334 151 Y C 0.229 176.108 175.900 -0.034 0.000 1.058 151 Y CA -0.841 57.232 58.100 -0.046 0.000 1.244 151 Y CB 0.639 39.074 38.460 -0.042 0.000 1.187 151 Y HN 0.060 nan 8.280 nan 0.000 0.510 152 Q N 5.632 125.026 119.800 -0.677 0.000 2.377 152 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 152 Q C -0.718 174.624 176.000 -1.097 0.000 1.005 152 Q CA -0.745 54.678 55.803 -0.633 0.000 0.912 152 Q CB 1.366 29.911 28.738 -0.321 0.000 1.223 152 Q HN 0.554 nan 8.270 nan 0.000 0.459 153 V N 4.058 123.471 119.914 -0.836 0.000 2.475 153 V HA -0.140 3.980 4.120 -0.000 0.000 0.292 153 V C 1.284 177.214 176.094 -0.274 0.000 1.003 153 V CA 0.829 62.804 62.300 -0.542 0.000 1.120 153 V CB -0.148 31.567 31.823 -0.180 0.000 0.937 153 V HN 0.848 nan 8.190 nan 0.000 0.476 154 E N 4.188 124.313 120.200 -0.126 0.000 2.463 154 E HA 0.191 4.541 4.350 -0.000 0.000 0.193 154 E C 0.200 176.806 176.600 0.010 0.000 1.041 154 E CA 0.047 56.427 56.400 -0.035 0.000 0.879 154 E CB 0.720 30.436 29.700 0.027 0.000 0.997 154 E HN 0.616 nan 8.360 nan 0.000 0.478 155 V N 0.000 119.928 119.914 0.023 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.317 62.300 0.028 0.000 1.235 155 V CB 0.000 31.854 31.823 0.052 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556