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 1wsh_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGXXGHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE QVEV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.905 176.870 0.059 0.000 1.165 2 L CA 0.000 54.867 54.840 0.046 0.000 0.813 2 L CB 0.000 42.087 42.059 0.047 0.000 0.961 3 K N 1.799 122.235 120.400 0.061 0.000 2.527 3 K HA 0.088 4.407 4.320 -0.001 0.000 0.278 3 K C -0.156 176.503 176.600 0.098 0.000 0.981 3 K CA 0.228 56.568 56.287 0.088 0.000 1.009 3 K CB 0.581 33.057 32.500 -0.040 0.000 0.895 3 K HN 0.490 nan 8.250 nan 0.000 0.493 4 Q N 1.969 121.873 119.800 0.174 0.000 2.307 4 Q HA 0.403 4.743 4.340 -0.001 0.000 0.262 4 Q C -0.774 175.322 176.000 0.159 0.000 0.961 4 Q CA -0.813 55.053 55.803 0.106 0.000 0.882 4 Q CB 1.829 30.603 28.738 0.060 0.000 1.264 4 Q HN 0.410 nan 8.270 nan 0.000 0.446 5 V N -0.788 119.155 119.914 0.048 0.000 3.130 5 V HA 0.691 4.810 4.120 -0.001 0.000 0.310 5 V C -1.244 174.805 176.094 -0.075 0.000 1.158 5 V CA -1.090 61.233 62.300 0.040 0.000 1.029 5 V CB 2.457 34.281 31.823 0.001 0.000 1.057 5 V HN 0.652 nan 8.190 nan 0.000 0.436 6 E N 1.909 122.062 120.200 -0.078 0.000 2.222 6 E HA 0.790 5.139 4.350 -0.001 0.000 0.267 6 E C -1.138 175.300 176.600 -0.270 0.000 0.884 6 E CA -0.347 55.913 56.400 -0.233 0.000 0.764 6 E CB 2.520 32.110 29.700 -0.184 0.000 1.169 6 E HN 0.766 nan 8.360 nan 0.000 0.413 7 I N 2.819 123.100 120.570 -0.480 0.000 2.545 7 I HA 0.456 4.625 4.170 -0.001 0.000 0.292 7 I C -1.113 174.671 176.117 -0.554 0.000 1.040 7 I CA -0.824 60.277 61.300 -0.332 0.000 1.068 7 I CB 1.072 38.925 38.000 -0.244 0.000 1.251 7 I HN 0.392 nan 8.210 nan 0.000 0.424 8 F N 3.040 123.016 119.950 0.043 0.000 2.520 8 F HA 0.639 5.165 4.527 -0.001 0.000 0.322 8 F C 0.327 176.191 175.800 0.107 0.000 1.103 8 F CA -0.566 57.481 58.000 0.079 0.000 0.926 8 F CB 2.367 41.421 39.000 0.089 0.000 1.154 8 F HN 0.351 nan 8.300 nan 0.000 0.453 9 T N -0.800 113.917 114.554 0.271 0.000 2.900 9 T HA 0.715 5.065 4.350 -0.001 0.000 0.303 9 T C -1.750 173.087 174.700 0.229 0.000 1.142 9 T CA -0.743 61.495 62.100 0.229 0.000 1.007 9 T CB 2.481 71.450 68.868 0.168 0.000 1.156 9 T HN 0.624 nan 8.240 nan 0.000 0.490 10 D N -0.750 119.779 120.400 0.214 0.000 2.706 10 D HA 0.579 5.219 4.640 -0.001 0.000 0.225 10 D C -0.602 175.811 176.300 0.188 0.000 1.241 10 D CA -0.344 53.769 54.000 0.187 0.000 0.784 10 D CB 1.690 42.589 40.800 0.165 0.000 1.521 10 D HN 1.003 nan 8.370 nan 0.000 0.461 11 G N 0.638 109.529 108.800 0.151 0.000 2.524 11 G HA2 0.580 4.540 3.960 -0.001 0.000 0.310 11 G HA3 0.580 4.540 3.960 -0.001 0.000 0.310 11 G C -1.329 173.627 174.900 0.094 0.000 1.279 11 G CA -0.581 44.601 45.100 0.137 0.000 0.974 11 G HN 0.361 nan 8.290 nan 0.000 0.484 12 S N -0.878 114.869 115.700 0.079 0.000 2.546 12 S HA 0.688 5.158 4.470 -0.001 0.000 0.274 12 S C -1.346 173.271 174.600 0.029 0.000 1.121 12 S CA -0.576 57.654 58.200 0.049 0.000 0.887 12 S CB 1.590 64.820 63.200 0.050 0.000 1.094 12 S HN 1.181 nan 8.310 nan 0.000 0.474 13 C N 4.896 124.202 119.300 0.010 0.000 2.782 13 C HA 0.522 4.982 4.460 -0.001 0.000 0.328 13 C C 0.829 175.816 174.990 -0.005 0.000 1.145 13 C CA -0.606 58.408 59.018 -0.007 0.000 1.358 13 C CB 0.408 28.124 27.740 -0.040 0.000 1.841 13 C HN 1.018 nan 8.230 nan 0.000 0.477 14 L N 3.608 124.829 121.223 -0.004 0.000 2.492 14 L HA 0.332 4.672 4.340 -0.001 0.000 0.223 14 L C 1.366 178.233 176.870 -0.004 0.000 1.132 14 L CA 1.109 55.949 54.840 -0.001 0.000 0.850 14 L CB -0.396 41.665 42.059 0.003 0.000 0.966 14 L HN 0.879 nan 8.230 nan 0.000 0.454 15 G N -1.272 107.519 108.800 -0.015 0.000 2.911 15 G HA2 0.305 4.265 3.960 -0.001 0.000 0.299 15 G HA3 0.305 4.265 3.960 -0.001 0.000 0.299 15 G C -1.496 173.386 174.900 -0.031 0.000 1.283 15 G CA -0.300 44.791 45.100 -0.015 0.000 0.805 15 G HN -0.073 nan 8.290 nan 0.000 0.548 16 N N 1.045 119.730 118.700 -0.024 0.000 2.824 16 N HA 0.337 5.077 4.740 -0.001 0.000 0.224 16 N C -2.656 172.854 175.510 -0.001 0.000 1.418 16 N CA -0.838 52.192 53.050 -0.034 0.000 0.743 16 N CB 1.335 39.812 38.487 -0.017 0.000 1.395 16 N HN 0.483 nan 8.380 nan 0.000 0.548 17 P HA 0.815 nan 4.420 nan 0.000 0.280 17 P C -0.085 177.188 177.300 -0.046 0.000 1.272 17 P CA -0.342 62.702 63.100 -0.095 0.000 0.819 17 P CB 1.973 33.578 31.700 -0.158 0.000 1.122 18 G N -0.509 108.248 108.800 -0.072 0.000 2.430 18 G HA2 0.431 4.391 3.960 -0.001 0.000 0.300 18 G HA3 0.431 4.391 3.960 -0.001 0.000 0.300 18 G C -3.392 171.496 174.900 -0.020 0.000 1.330 18 G CA -0.940 44.146 45.100 -0.023 0.000 0.813 18 G HN 0.255 nan 8.290 nan 0.000 0.487 19 P HA 0.398 nan 4.420 nan 0.000 0.262 19 P C 0.349 177.662 177.300 0.021 0.000 1.182 19 P CA 0.793 63.907 63.100 0.023 0.000 0.761 19 P CB 1.173 32.883 31.700 0.018 0.000 0.795 20 G N 1.086 109.919 108.800 0.055 0.000 2.727 20 G HA2 0.765 4.725 3.960 -0.001 0.000 0.289 20 G HA3 0.765 4.725 3.960 -0.001 0.000 0.289 20 G C -1.184 173.788 174.900 0.120 0.000 1.418 20 G CA -0.667 44.468 45.100 0.058 0.000 0.818 20 G HN 0.666 nan 8.290 nan 0.000 0.486 21 G N -1.732 107.134 108.800 0.111 0.000 2.623 21 G HA2 0.716 4.675 3.960 -0.001 0.000 0.290 21 G HA3 0.716 4.675 3.960 -0.001 0.000 0.290 21 G C -1.679 173.308 174.900 0.145 0.000 1.437 21 G CA -0.332 44.836 45.100 0.113 0.000 0.798 21 G HN 1.505 nan 8.290 nan 0.000 0.488 22 Y N -1.395 118.989 120.300 0.140 0.000 2.605 22 Y HA 0.885 5.434 4.550 -0.001 0.000 0.343 22 Y C 0.038 176.013 175.900 0.126 0.000 1.036 22 Y CA -1.626 56.543 58.100 0.115 0.000 1.065 22 Y CB 1.909 40.433 38.460 0.106 0.000 1.288 22 Y HN 1.006 nan 8.280 nan 0.000 0.481 23 G N 0.324 109.349 108.800 0.375 0.000 2.701 23 G HA2 0.778 4.738 3.960 -0.001 0.000 0.300 23 G HA3 0.778 4.738 3.960 -0.001 0.000 0.300 23 G C -2.021 173.095 174.900 0.359 0.000 1.410 23 G CA -0.543 44.732 45.100 0.291 0.000 1.014 23 G HN 1.232 nan 8.290 nan 0.000 0.509 24 A N 1.390 124.446 122.820 0.393 0.000 2.572 24 A HA 0.861 5.180 4.320 -0.001 0.000 0.295 24 A C -1.310 176.511 177.584 0.394 0.000 1.072 24 A CA -0.581 51.685 52.037 0.381 0.000 0.691 24 A CB 1.372 20.590 19.000 0.364 0.000 1.291 24 A HN 0.746 nan 8.150 nan 0.000 0.404 25 I N 1.484 122.270 120.570 0.360 0.000 2.498 25 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 25 I C -1.294 175.024 176.117 0.335 0.000 1.032 25 I CA -0.770 60.714 61.300 0.306 0.000 1.073 25 I CB 2.011 40.164 38.000 0.256 0.000 1.251 25 I HN 0.559 nan 8.210 nan 0.000 0.426 26 L N 7.389 128.784 121.223 0.288 0.000 2.333 26 L HA 0.600 4.940 4.340 -0.001 0.000 0.280 26 L C -0.673 176.302 176.870 0.174 0.000 1.004 26 L CA -0.188 54.792 54.840 0.233 0.000 0.820 26 L CB 1.287 43.541 42.059 0.325 0.000 1.247 26 L HN 0.608 nan 8.230 nan 0.000 0.416 27 R N 4.238 124.833 120.500 0.158 0.000 2.621 27 R HA 0.473 4.813 4.340 -0.001 0.000 0.292 27 R C -2.145 174.258 176.300 0.171 0.000 0.969 27 R CA -0.681 55.510 56.100 0.151 0.000 0.887 27 R CB 1.501 31.903 30.300 0.169 0.000 1.180 27 R HN 0.750 nan 8.270 nan 0.000 0.450 28 Y N 4.339 124.649 120.300 0.018 0.000 2.331 28 Y HA 0.300 4.850 4.550 -0.000 0.000 0.326 28 Y C -0.424 175.479 175.900 0.004 0.000 1.020 28 Y CA -0.733 57.369 58.100 0.004 0.000 1.136 28 Y CB 1.117 39.578 38.460 0.002 0.000 1.157 28 Y HN 0.725 nan 8.280 nan 0.000 0.444 29 R N 4.402 124.574 120.500 -0.547 0.000 3.405 29 R HA -0.235 4.105 4.340 -0.001 0.000 0.258 29 R C 0.979 177.147 176.300 -0.219 0.000 1.030 29 R CA 1.285 57.102 56.100 -0.472 0.000 0.691 29 R CB -1.937 27.919 30.300 -0.741 0.000 1.093 29 R HN 1.567 nan 8.270 nan 0.000 0.448 30 G N -0.920 107.810 108.800 -0.116 0.000 2.299 30 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.237 30 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.237 30 G C 0.263 175.149 174.900 -0.023 0.000 1.027 30 G CA 0.439 45.505 45.100 -0.057 0.000 0.619 30 G HN 0.412 nan 8.290 nan 0.000 0.513 31 R N 1.632 122.126 120.500 -0.010 0.000 2.347 31 R HA 0.570 4.910 4.340 -0.001 0.000 0.304 31 R C 0.023 176.354 176.300 0.052 0.000 1.072 31 R CA 0.215 56.332 56.100 0.028 0.000 0.980 31 R CB 0.646 30.985 30.300 0.064 0.000 0.986 31 R HN 0.490 nan 8.270 nan 0.000 0.448 32 E N 2.192 122.408 120.200 0.026 0.000 2.183 32 E HA 0.271 4.621 4.350 -0.001 0.000 0.271 32 E C -0.800 175.787 176.600 -0.023 0.000 0.919 32 E CA -0.783 55.631 56.400 0.024 0.000 0.781 32 E CB 2.016 31.723 29.700 0.012 0.000 1.140 32 E HN 0.224 nan 8.360 nan 0.000 0.402 33 K N 1.623 121.997 120.400 -0.043 0.000 2.292 33 K HA 0.420 4.740 4.320 -0.001 0.000 0.257 33 K C -0.922 175.454 176.600 -0.374 0.000 0.940 33 K CA -0.521 55.636 56.287 -0.216 0.000 0.811 33 K CB 2.042 34.434 32.500 -0.180 0.000 1.120 33 K HN 0.362 nan 8.250 nan 0.000 0.428 34 T N 2.658 116.906 114.554 -0.510 0.000 2.855 34 T HA 0.592 4.942 4.350 -0.001 0.000 0.281 34 T C -0.903 173.410 174.700 -0.645 0.000 1.007 34 T CA -0.511 61.353 62.100 -0.395 0.000 1.009 34 T CB 0.440 69.211 68.868 -0.162 0.000 0.983 34 T HN 0.241 nan 8.240 nan 0.000 0.455 35 F N 1.325 121.346 119.950 0.119 0.000 2.565 35 F HA 0.699 5.226 4.527 -0.001 0.000 0.313 35 F C 0.279 176.179 175.800 0.165 0.000 1.091 35 F CA -0.742 57.363 58.000 0.174 0.000 0.915 35 F CB 2.276 41.432 39.000 0.261 0.000 1.208 35 F HN 0.641 nan 8.300 nan 0.000 0.453 36 S N 1.448 117.259 115.700 0.185 0.000 2.558 36 S HA 0.933 5.403 4.470 -0.001 0.000 0.277 36 S C -1.564 172.778 174.600 -0.429 0.000 1.143 36 S CA -0.520 57.535 58.200 -0.242 0.000 0.865 36 S CB 1.515 64.650 63.200 -0.109 0.000 1.102 36 S HN 1.595 nan 8.310 nan 0.000 0.454 37 A N 0.889 123.230 122.820 -0.798 0.000 2.594 37 A HA 0.914 5.233 4.320 -0.001 0.000 0.296 37 A C -0.199 177.164 177.584 -0.368 0.000 1.061 37 A CA -0.339 51.405 52.037 -0.489 0.000 0.689 37 A CB 1.009 19.809 19.000 -0.334 0.000 1.280 37 A HN 1.971 nan 8.150 nan 0.000 0.406 38 G N 0.019 108.634 108.800 -0.308 0.000 2.452 38 G HA2 0.630 4.590 3.960 -0.001 0.000 0.324 38 G HA3 0.630 4.590 3.960 -0.001 0.000 0.324 38 G C -1.491 173.236 174.900 -0.287 0.000 1.214 38 G CA -0.368 44.644 45.100 -0.147 0.000 0.947 38 G HN 0.501 nan 8.290 nan 0.000 0.478 39 Y N 0.175 120.465 120.300 -0.016 0.000 2.429 39 Y HA 0.354 4.903 4.550 -0.001 0.000 0.342 39 Y C 1.829 177.728 175.900 -0.003 0.000 1.004 39 Y CA -0.437 57.666 58.100 0.005 0.000 1.075 39 Y CB 2.382 40.856 38.460 0.023 0.000 1.214 39 Y HN 0.673 nan 8.280 nan 0.000 0.455 40 T N -1.113 113.516 114.554 0.124 0.000 2.821 40 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 40 T C 0.690 175.437 174.700 0.078 0.000 1.046 40 T CA 0.957 63.103 62.100 0.076 0.000 1.139 40 T CB 0.063 68.965 68.868 0.058 0.000 0.871 40 T HN 0.535 nan 8.240 nan 0.000 0.454 41 R N 0.171 120.733 120.500 0.103 0.000 2.539 41 R HA 0.530 4.869 4.340 -0.001 0.000 0.295 41 R C -1.175 175.107 176.300 -0.029 0.000 1.138 41 R CA -0.206 55.930 56.100 0.059 0.000 0.936 41 R CB 1.770 32.144 30.300 0.123 0.000 1.182 41 R HN 0.241 nan 8.270 nan 0.000 0.459 42 T N 0.683 115.116 114.554 -0.202 0.000 2.612 42 T HA 0.535 4.885 4.350 -0.001 0.000 0.296 42 T C -1.309 173.094 174.700 -0.495 0.000 1.148 42 T CA -0.087 61.746 62.100 -0.444 0.000 1.077 42 T CB 1.451 70.179 68.868 -0.232 0.000 1.591 42 T HN 0.615 nan 8.240 nan 0.000 0.479 43 T N -0.403 113.893 114.554 -0.429 0.000 2.906 43 T HA 0.436 4.786 4.350 -0.001 0.000 0.295 43 T C 0.756 175.342 174.700 -0.190 0.000 1.075 43 T CA -0.520 61.401 62.100 -0.299 0.000 1.005 43 T CB 1.596 70.277 68.868 -0.311 0.000 1.136 43 T HN 0.539 nan 8.240 nan 0.000 0.498 44 N N 1.198 119.816 118.700 -0.137 0.000 2.104 44 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 44 N C 1.518 176.959 175.510 -0.115 0.000 1.024 44 N CA 2.217 55.216 53.050 -0.086 0.000 0.853 44 N CB -0.530 37.926 38.487 -0.052 0.000 1.008 44 N HN 0.702 nan 8.380 nan 0.000 0.424 45 N N -0.489 118.071 118.700 -0.233 0.000 2.069 45 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 45 N C 1.706 177.083 175.510 -0.222 0.000 1.031 45 N CA 0.998 53.800 53.050 -0.413 0.000 0.852 45 N CB -0.078 37.844 38.487 -0.941 0.000 1.018 45 N HN 0.266 nan 8.380 nan 0.000 0.423 46 R N 0.195 120.575 120.500 -0.200 0.000 2.092 46 R HA 0.015 4.355 4.340 -0.001 0.000 0.231 46 R C 2.125 178.338 176.300 -0.145 0.000 1.119 46 R CA 1.003 57.007 56.100 -0.160 0.000 0.970 46 R CB -0.103 30.095 30.300 -0.171 0.000 0.864 46 R HN 0.258 nan 8.270 nan 0.000 0.440 47 M N 0.082 119.619 119.600 -0.105 0.000 2.159 47 M HA -0.062 4.418 4.480 -0.001 0.000 0.263 47 M C 2.424 178.736 176.300 0.021 0.000 1.063 47 M CA 1.399 56.694 55.300 -0.009 0.000 1.110 47 M CB -0.905 31.731 32.600 0.059 0.000 1.374 47 M HN 0.179 nan 8.290 nan 0.000 0.411 48 A N 0.338 123.169 122.820 0.018 0.000 1.902 48 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 48 A C 2.312 179.901 177.584 0.009 0.000 1.181 48 A CA 1.276 53.351 52.037 0.063 0.000 0.623 48 A CB -0.830 18.238 19.000 0.114 0.000 0.818 48 A HN 0.461 nan 8.150 nan 0.000 0.443 49 L N -1.998 119.179 121.223 -0.077 0.000 2.027 49 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 49 L C 2.732 179.492 176.870 -0.184 0.000 1.074 49 L CA 1.557 56.289 54.840 -0.181 0.000 0.745 49 L CB -0.426 41.433 42.059 -0.333 0.000 0.898 49 L HN 0.407 nan 8.230 nan 0.000 0.433 50 M N 0.180 119.647 119.600 -0.222 0.000 2.149 50 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 50 M C 2.271 178.237 176.300 -0.556 0.000 1.064 50 M CA 2.015 57.095 55.300 -0.366 0.000 1.102 50 M CB -0.536 31.841 32.600 -0.372 0.000 1.369 50 M HN 0.228 nan 8.290 nan 0.000 0.408 51 A N -0.566 122.020 122.820 -0.390 0.000 1.883 51 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 51 A C 2.358 179.832 177.584 -0.183 0.000 1.186 51 A CA 2.273 54.146 52.037 -0.274 0.000 0.624 51 A CB -1.437 17.599 19.000 0.059 0.000 0.822 51 A HN 0.603 nan 8.150 nan 0.000 0.444 52 A N -0.239 122.526 122.820 -0.091 0.000 1.898 52 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 52 A C 2.139 179.647 177.584 -0.127 0.000 1.181 52 A CA 1.443 53.449 52.037 -0.053 0.000 0.620 52 A CB -0.616 18.437 19.000 0.089 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.417 120.061 120.570 -0.152 0.000 2.127 53 I HA -0.254 3.915 4.170 -0.001 0.000 0.241 53 I C 2.391 178.369 176.117 -0.230 0.000 1.075 53 I CA 1.451 62.657 61.300 -0.156 0.000 1.334 53 I CB -0.426 37.480 38.000 -0.158 0.000 1.040 53 I HN 0.161 nan 8.210 nan 0.000 0.405 54 V N 0.995 120.703 119.914 -0.342 0.000 2.332 54 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 54 V C 2.677 178.397 176.094 -0.625 0.000 1.055 54 V CA 2.088 64.124 62.300 -0.441 0.000 1.038 54 V CB -1.071 30.457 31.823 -0.492 0.000 0.651 54 V HN 0.523 nan 8.190 nan 0.000 0.450 55 A N -0.394 122.099 122.820 -0.545 0.000 1.877 55 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 55 A C 2.218 179.614 177.584 -0.313 0.000 1.186 55 A CA 1.810 53.557 52.037 -0.483 0.000 0.620 55 A CB -0.541 18.353 19.000 -0.175 0.000 0.822 55 A HN 0.491 nan 8.150 nan 0.000 0.443 56 L N -0.644 120.434 121.223 -0.241 0.000 2.093 56 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 56 L C 2.419 179.218 176.870 -0.118 0.000 1.085 56 L CA 1.459 56.187 54.840 -0.186 0.000 0.755 56 L CB -0.513 41.479 42.059 -0.112 0.000 0.904 56 L HN 0.465 nan 8.230 nan 0.000 0.435 57 E N -0.033 120.086 120.200 -0.135 0.000 2.409 57 E HA -0.122 4.228 4.350 -0.001 0.000 0.198 57 E C 1.984 178.533 176.600 -0.086 0.000 1.024 57 E CA 0.687 57.035 56.400 -0.087 0.000 0.861 57 E CB -0.009 29.631 29.700 -0.099 0.000 0.788 57 E HN 0.474 nan 8.360 nan 0.000 0.521 58 A N 0.804 123.540 122.820 -0.140 0.000 2.208 58 A HA 0.056 4.376 4.320 -0.001 0.000 0.209 58 A C 0.986 178.563 177.584 -0.011 0.000 1.161 58 A CA 0.051 52.054 52.037 -0.057 0.000 0.782 58 A CB -0.081 18.900 19.000 -0.030 0.000 0.816 58 A HN 0.076 nan 8.150 nan 0.000 0.477 59 L N 0.277 121.477 121.223 -0.040 0.000 2.367 59 L HA 0.190 4.529 4.340 -0.001 0.000 0.275 59 L C 0.828 177.711 176.870 0.021 0.000 1.129 59 L CA -0.442 54.381 54.840 -0.028 0.000 0.839 59 L CB 0.773 42.759 42.059 -0.122 0.000 1.133 59 L HN 0.049 nan 8.230 nan 0.000 0.453 60 K N 2.946 123.344 120.400 -0.004 0.000 2.399 60 K HA 0.172 4.491 4.320 -0.001 0.000 0.204 60 K C -0.189 176.393 176.600 -0.031 0.000 1.023 60 K CA 0.130 56.406 56.287 -0.018 0.000 1.127 60 K CB 0.470 32.958 32.500 -0.021 0.000 0.856 60 K HN 0.761 nan 8.250 nan 0.000 0.514 61 E N -1.265 118.931 120.200 -0.006 0.000 2.407 61 E HA 0.233 4.582 4.350 -0.001 0.000 0.279 61 E C -1.306 175.316 176.600 0.036 0.000 1.012 61 E CA -0.847 55.543 56.400 -0.017 0.000 0.800 61 E CB 0.525 30.230 29.700 0.008 0.000 1.276 61 E HN 0.006 nan 8.360 nan 0.000 0.452 62 H N -0.256 118.822 119.070 0.015 0.000 3.046 62 H HA 0.232 4.788 4.556 -0.001 0.000 0.303 62 H C -0.544 174.879 175.328 0.159 0.000 1.002 62 H CA 0.529 56.591 56.048 0.024 0.000 1.460 62 H CB 0.295 30.034 29.762 -0.040 0.000 1.493 62 H HN 0.403 nan 8.280 nan 0.000 0.559 63 C N 2.709 122.304 119.300 0.492 0.000 2.848 63 C HA 0.298 4.758 4.460 -0.001 0.000 0.317 63 C C 0.224 175.284 174.990 0.117 0.000 1.260 63 C CA -0.922 58.208 59.018 0.186 0.000 1.656 63 C CB 1.774 29.510 27.740 -0.006 0.000 2.174 63 C HN 0.777 nan 8.230 nan 0.000 0.479 64 E N 1.054 121.276 120.200 0.036 0.000 2.089 64 E HA 0.449 4.799 4.350 -0.001 0.000 0.284 64 E C -1.113 175.445 176.600 -0.070 0.000 1.023 64 E CA -0.039 56.358 56.400 -0.005 0.000 0.819 64 E CB 1.029 30.727 29.700 -0.003 0.000 1.076 64 E HN 0.391 nan 8.360 nan 0.000 0.396 65 V N 5.527 125.362 119.914 -0.130 0.000 2.459 65 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 65 V C 0.011 175.935 176.094 -0.284 0.000 1.029 65 V CA -0.669 61.495 62.300 -0.228 0.000 0.874 65 V CB 1.536 33.168 31.823 -0.318 0.000 0.985 65 V HN 0.600 nan 8.190 nan 0.000 0.438 66 I N 5.665 126.057 120.570 -0.296 0.000 2.328 66 I HA 0.393 4.563 4.170 -0.001 0.000 0.287 66 I C -0.478 175.367 176.117 -0.453 0.000 1.012 66 I CA -0.253 60.846 61.300 -0.334 0.000 1.195 66 I CB 1.346 39.193 38.000 -0.255 0.000 1.350 66 I HN 0.400 nan 8.210 nan 0.000 0.464 67 L N 6.000 126.889 121.223 -0.556 0.000 2.265 67 L HA 0.376 4.716 4.340 -0.001 0.000 0.289 67 L C 0.128 176.776 176.870 -0.371 0.000 1.033 67 L CA -0.054 54.440 54.840 -0.577 0.000 0.814 67 L CB 1.373 42.872 42.059 -0.935 0.000 1.203 67 L HN 0.532 nan 8.230 nan 0.000 0.423 68 S N 3.325 118.846 115.700 -0.298 0.000 2.429 68 S HA 0.595 5.064 4.470 -0.001 0.000 0.302 68 S C -0.468 174.224 174.600 0.153 0.000 1.115 68 S CA -0.274 57.894 58.200 -0.052 0.000 1.095 68 S CB 1.030 64.229 63.200 -0.003 0.000 0.987 68 S HN 0.700 nan 8.310 nan 0.000 0.474 69 T N 2.217 116.933 114.554 0.270 0.000 2.923 69 T HA 0.356 4.705 4.350 -0.001 0.000 0.311 69 T C -0.270 174.644 174.700 0.357 0.000 1.183 69 T CA -0.650 61.654 62.100 0.339 0.000 1.020 69 T CB 1.348 70.468 68.868 0.420 0.000 1.165 69 T HN 0.734 nan 8.240 nan 0.000 0.482 70 D N 1.810 122.370 120.400 0.267 0.000 2.349 70 D HA 0.082 4.721 4.640 -0.001 0.000 0.214 70 D C 0.631 177.036 176.300 0.175 0.000 1.063 70 D CA -0.200 53.925 54.000 0.210 0.000 0.847 70 D CB 0.241 41.132 40.800 0.152 0.000 0.933 70 D HN 0.312 nan 8.370 nan 0.000 0.513 71 S N 0.649 116.471 115.700 0.203 0.000 2.498 71 S HA -0.008 4.462 4.470 -0.001 0.000 0.281 71 S C 1.224 175.870 174.600 0.076 0.000 1.265 71 S CA -0.331 57.963 58.200 0.158 0.000 1.071 71 S CB 0.976 64.294 63.200 0.197 0.000 0.894 71 S HN 0.038 nan 8.310 nan 0.000 0.491 72 Q N 3.861 123.688 119.800 0.045 0.000 2.172 72 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 72 Q C 1.328 177.282 176.000 -0.077 0.000 0.964 72 Q CA 1.341 57.107 55.803 -0.061 0.000 0.855 72 Q CB -0.413 28.312 28.738 -0.022 0.000 0.918 72 Q HN 0.995 nan 8.270 nan 0.000 0.444 73 Y N 1.033 121.308 120.300 -0.043 0.000 2.163 73 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 73 Y C 2.180 178.100 175.900 0.032 0.000 1.136 73 Y CA 1.200 59.323 58.100 0.038 0.000 1.147 73 Y CB -0.226 38.332 38.460 0.164 0.000 0.987 73 Y HN -0.166 nan 8.280 nan 0.000 0.509 74 V N 1.154 121.113 119.914 0.075 0.000 2.343 74 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 74 V C 2.552 178.453 176.094 -0.322 0.000 1.051 74 V CA 2.287 64.601 62.300 0.023 0.000 1.036 74 V CB -0.783 31.113 31.823 0.123 0.000 0.654 74 V HN 0.378 nan 8.190 nan 0.000 0.451 75 R N -0.287 119.835 120.500 -0.630 0.000 2.083 75 R HA -0.243 4.097 4.340 -0.001 0.000 0.237 75 R C 2.435 178.101 176.300 -1.057 0.000 1.137 75 R CA 2.177 57.437 56.100 -1.400 0.000 0.951 75 R CB -0.311 29.116 30.300 -1.454 0.000 0.851 75 R HN 0.573 nan 8.270 nan 0.000 0.434 76 Q N -0.874 118.394 119.800 -0.887 0.000 2.050 76 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 76 Q C 1.967 177.015 176.000 -1.588 0.000 0.980 76 Q CA 1.751 56.891 55.803 -1.105 0.000 0.840 76 Q CB -0.223 27.888 28.738 -1.046 0.000 0.898 76 Q HN 0.585 nan 8.270 nan 0.000 0.424 77 G N 0.823 108.704 108.800 -1.532 0.000 2.402 77 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G C 1.373 175.695 174.900 -0.963 0.000 1.162 77 G CA 0.485 44.720 45.100 -1.442 0.000 0.777 77 G HN 0.248 nan 8.290 nan 0.000 0.539 78 I N 1.986 122.198 120.570 -0.596 0.000 2.252 78 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 78 I C 2.975 178.846 176.117 -0.409 0.000 1.102 78 I CA 2.000 63.063 61.300 -0.394 0.000 1.385 78 I CB -1.263 36.466 38.000 -0.450 0.000 1.064 78 I HN 0.365 nan 8.210 nan 0.000 0.414 79 T N -2.990 111.248 114.554 -0.526 0.000 3.065 79 T HA 0.077 4.427 4.350 -0.001 0.000 0.252 79 T C 1.492 175.929 174.700 -0.439 0.000 1.099 79 T CA 0.371 62.227 62.100 -0.406 0.000 1.063 79 T CB 0.307 68.938 68.868 -0.394 0.000 0.948 79 T HN 0.371 nan 8.240 nan 0.000 0.506 80 Q N -1.627 117.791 119.800 -0.637 0.000 2.313 80 Q HA 0.241 4.581 4.340 -0.001 0.000 0.263 80 Q C 1.089 176.818 176.000 -0.451 0.000 0.820 80 Q CA -0.202 55.272 55.803 -0.548 0.000 0.974 80 Q CB 0.604 28.956 28.738 -0.643 0.000 1.156 80 Q HN 0.495 nan 8.270 nan 0.000 0.517 81 W N -0.109 120.710 121.300 -0.801 0.000 2.798 81 W HA 0.228 4.888 4.660 -0.000 0.000 0.260 81 W C 1.754 177.334 176.519 -1.565 0.000 1.165 81 W CA -0.527 56.037 57.345 -1.301 0.000 1.501 81 W CB -0.775 27.561 29.460 -1.874 0.000 1.023 81 W HN 0.064 nan 8.180 nan 0.000 0.615 82 I N 1.187 121.143 120.570 -1.024 0.000 2.185 82 I HA -0.361 3.809 4.170 -0.001 0.000 0.246 82 I C 2.611 178.520 176.117 -0.347 0.000 1.088 82 I CA 2.295 63.234 61.300 -0.601 0.000 1.347 82 I CB -0.859 37.002 38.000 -0.233 0.000 1.041 82 I HN -0.030 nan 8.210 nan 0.000 0.415 83 H N 0.819 119.685 119.070 -0.340 0.000 2.321 83 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 83 H C 2.052 177.244 175.328 -0.227 0.000 1.087 83 H CA 2.268 58.185 56.048 -0.219 0.000 1.319 83 H CB -0.223 29.438 29.762 -0.168 0.000 1.379 83 H HN 0.380 nan 8.280 nan 0.000 0.501 84 N N -0.352 118.173 118.700 -0.291 0.000 2.188 84 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 84 N C 1.720 177.095 175.510 -0.225 0.000 1.018 84 N CA 1.015 53.905 53.050 -0.266 0.000 0.858 84 N CB -0.421 37.952 38.487 -0.190 0.000 0.989 84 N HN 0.459 nan 8.380 nan 0.000 0.426 85 W N 1.997 123.016 121.300 -0.469 0.000 2.335 85 W HA -0.046 4.613 4.660 -0.001 0.000 0.311 85 W C 1.993 177.952 176.519 -0.934 0.000 1.213 85 W CA 0.633 57.547 57.345 -0.719 0.000 1.274 85 W CB -0.798 28.049 29.460 -1.022 0.000 1.148 85 W HN 0.146 nan 8.180 nan 0.000 0.498 86 K N -0.249 119.768 120.400 -0.637 0.000 2.442 86 K HA 0.019 4.338 4.320 -0.001 0.000 0.198 86 K C 1.931 178.376 176.600 -0.258 0.000 1.042 86 K CA 1.031 57.049 56.287 -0.449 0.000 0.958 86 K CB -0.199 32.170 32.500 -0.218 0.000 0.766 86 K HN 0.029 nan 8.250 nan 0.000 0.474 87 A N 0.598 123.250 122.820 -0.280 0.000 2.140 87 A HA 0.097 4.416 4.320 -0.001 0.000 0.209 87 A C 1.547 179.059 177.584 -0.120 0.000 1.181 87 A CA 0.181 52.100 52.037 -0.197 0.000 0.824 87 A CB 0.282 19.132 19.000 -0.251 0.000 0.879 87 A HN 0.077 nan 8.150 nan 0.000 0.480 88 R N -0.877 119.551 120.500 -0.120 0.000 2.546 88 R HA 0.266 4.606 4.340 -0.001 0.000 0.320 88 R C 0.806 177.092 176.300 -0.025 0.000 1.021 88 R CA 0.421 56.486 56.100 -0.058 0.000 1.088 88 R CB 0.269 30.547 30.300 -0.037 0.000 1.278 88 R HN 0.547 nan 8.270 nan 0.000 0.557 89 G N 1.006 109.798 108.800 -0.013 0.000 2.249 89 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.273 89 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.273 89 G C -0.430 174.621 174.900 0.252 0.000 1.036 89 G CA 0.222 45.404 45.100 0.136 0.000 0.824 89 G HN 0.548 nan 8.290 nan 0.000 0.504 90 W N -1.967 119.315 121.300 -0.030 0.000 5.563 90 W HA -0.164 4.496 4.660 -0.001 0.000 0.396 90 W C 0.717 177.098 176.519 -0.231 0.000 1.519 90 W CA 1.113 58.358 57.345 -0.166 0.000 0.953 90 W CB -1.731 27.632 29.460 -0.161 0.000 2.691 90 W HN 0.568 nan 8.180 nan 0.000 1.444 91 K N -0.663 119.710 120.400 -0.044 0.000 2.443 91 K HA 0.615 4.935 4.320 -0.001 0.000 0.251 91 K C 0.784 177.351 176.600 -0.055 0.000 0.972 91 K CA -0.471 55.784 56.287 -0.053 0.000 0.833 91 K CB 1.998 34.490 32.500 -0.012 0.000 1.317 91 K HN -0.084 nan 8.250 nan 0.000 0.441 92 T N -1.977 112.542 114.554 -0.058 0.000 2.753 92 T HA 0.246 4.595 4.350 -0.001 0.000 0.309 92 T C 1.341 176.027 174.700 -0.023 0.000 1.043 92 T CA -0.018 62.060 62.100 -0.038 0.000 0.964 92 T CB 0.799 69.636 68.868 -0.052 0.000 1.206 92 T HN 0.573 nan 8.240 nan 0.000 0.528 93 A N 0.072 122.878 122.820 -0.023 0.000 1.969 93 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 93 A C 1.592 179.164 177.584 -0.019 0.000 1.169 93 A CA 1.503 53.528 52.037 -0.020 0.000 0.635 93 A CB -1.078 17.910 19.000 -0.021 0.000 0.810 93 A HN 0.877 nan 8.150 nan 0.000 0.445 94 D N -0.088 120.299 120.400 -0.022 0.000 2.323 94 D HA 0.119 4.759 4.640 -0.001 0.000 0.239 94 D C 0.187 176.475 176.300 -0.020 0.000 1.129 94 D CA 0.095 54.083 54.000 -0.020 0.000 0.865 94 D CB 0.186 40.974 40.800 -0.021 0.000 0.913 94 D HN 0.134 nan 8.370 nan 0.000 0.517 95 K N -0.465 119.923 120.400 -0.020 0.000 3.209 95 K HA -0.225 4.095 4.320 -0.001 0.000 0.289 95 K C -0.311 176.276 176.600 -0.022 0.000 1.191 95 K CA 0.705 56.981 56.287 -0.017 0.000 0.851 95 K CB -1.846 30.647 32.500 -0.012 0.000 1.242 95 K HN 0.360 nan 8.250 nan 0.000 0.480 96 K N 0.759 121.141 120.400 -0.030 0.000 2.110 96 K HA 0.327 4.646 4.320 -0.001 0.000 0.263 96 K C -2.466 174.103 176.600 -0.052 0.000 0.975 96 K CA -2.125 54.141 56.287 -0.036 0.000 0.895 96 K CB 0.957 33.435 32.500 -0.036 0.000 1.060 96 K HN -0.234 nan 8.250 nan 0.000 0.448 97 P HA -0.084 nan 4.420 nan 0.000 0.265 97 P C -0.539 176.695 177.300 -0.110 0.000 1.193 97 P CA -0.377 62.681 63.100 -0.070 0.000 0.765 97 P CB 0.442 32.109 31.700 -0.054 0.000 0.823 98 V N 0.964 120.759 119.914 -0.199 0.000 2.843 98 V HA 0.179 4.298 4.120 -0.001 0.000 0.305 98 V C 0.512 176.515 176.094 -0.151 0.000 1.065 98 V CA -0.613 61.513 62.300 -0.290 0.000 1.116 98 V CB 0.138 31.494 31.823 -0.777 0.000 0.968 98 V HN 0.400 nan 8.190 nan 0.000 0.487 99 K N 3.487 123.851 120.400 -0.059 0.000 2.436 99 K HA 0.063 4.383 4.320 -0.001 0.000 0.275 99 K C 0.587 177.309 176.600 0.203 0.000 0.999 99 K CA 0.524 56.853 56.287 0.070 0.000 0.980 99 K CB -0.070 32.501 32.500 0.118 0.000 0.919 99 K HN 1.000 nan 8.250 nan 0.000 0.484 100 N N 1.374 120.191 118.700 0.194 0.000 2.741 100 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 100 N C 0.691 176.358 175.510 0.262 0.000 1.115 100 N CA 0.864 54.061 53.050 0.246 0.000 0.724 100 N CB -1.626 37.086 38.487 0.376 0.000 1.090 100 N HN 0.439 nan 8.380 nan 0.000 0.558 101 V N 1.282 121.265 119.914 0.116 0.000 2.469 101 V HA -0.293 3.826 4.120 -0.001 0.000 0.251 101 V C 2.256 178.337 176.094 -0.022 0.000 1.064 101 V CA 2.813 65.130 62.300 0.028 0.000 1.066 101 V CB -0.138 31.634 31.823 -0.085 0.000 0.667 101 V HN 0.511 nan 8.190 nan 0.000 0.461 102 D N -0.267 120.119 120.400 -0.023 0.000 2.104 102 D HA -0.247 4.393 4.640 -0.001 0.000 0.194 102 D C 1.990 178.262 176.300 -0.047 0.000 0.994 102 D CA 2.128 56.094 54.000 -0.057 0.000 0.830 102 D CB -0.629 40.148 40.800 -0.038 0.000 0.959 102 D HN 0.520 nan 8.370 nan 0.000 0.452 103 L N -1.638 119.573 121.223 -0.019 0.000 2.162 103 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 103 L C 2.684 179.546 176.870 -0.014 0.000 1.086 103 L CA 0.468 55.268 54.840 -0.067 0.000 0.778 103 L CB -0.495 41.477 42.059 -0.143 0.000 0.928 103 L HN 0.032 nan 8.230 nan 0.000 0.446 104 W N 0.696 122.061 121.300 0.108 0.000 2.363 104 W HA -0.169 4.491 4.660 -0.001 0.000 0.296 104 W C 2.739 179.331 176.519 0.122 0.000 1.212 104 W CA 0.777 58.275 57.345 0.254 0.000 1.260 104 W CB -0.039 29.689 29.460 0.447 0.000 1.131 104 W HN 0.157 nan 8.180 nan 0.000 0.530 105 Q N -0.246 119.543 119.800 -0.019 0.000 2.123 105 Q HA -0.174 4.166 4.340 -0.001 0.000 0.199 105 Q C 2.236 178.184 176.000 -0.088 0.000 0.966 105 Q CA 1.166 56.744 55.803 -0.375 0.000 0.845 105 Q CB -0.298 28.037 28.738 -0.672 0.000 0.907 105 Q HN 0.277 nan 8.270 nan 0.000 0.439 106 R N 0.400 120.874 120.500 -0.044 0.000 2.092 106 R HA -0.146 4.194 4.340 -0.001 0.000 0.231 106 R C 2.173 178.498 176.300 0.041 0.000 1.119 106 R CA 0.830 56.918 56.100 -0.021 0.000 0.970 106 R CB -0.117 30.156 30.300 -0.045 0.000 0.864 106 R HN 0.186 nan 8.270 nan 0.000 0.440 107 L N 1.056 122.336 121.223 0.096 0.000 2.056 107 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 107 L C 1.665 178.687 176.870 0.253 0.000 1.078 107 L CA 2.178 57.112 54.840 0.157 0.000 0.749 107 L CB -0.653 41.516 42.059 0.183 0.000 0.901 107 L HN 0.166 nan 8.230 nan 0.000 0.433 108 D N -0.504 120.102 120.400 0.343 0.000 2.123 108 D HA -0.200 4.440 4.640 -0.001 0.000 0.196 108 D C 2.109 178.557 176.300 0.248 0.000 0.992 108 D CA 1.469 55.701 54.000 0.387 0.000 0.833 108 D CB -0.015 41.123 40.800 0.564 0.000 0.954 108 D HN 0.447 nan 8.370 nan 0.000 0.455 109 A N 0.354 123.269 122.820 0.159 0.000 1.902 109 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 109 A C 2.374 180.005 177.584 0.077 0.000 1.181 109 A CA 2.203 54.296 52.037 0.094 0.000 0.623 109 A CB -1.039 17.983 19.000 0.037 0.000 0.818 109 A HN 0.332 nan 8.150 nan 0.000 0.443 110 A N -0.363 122.507 122.820 0.083 0.000 1.898 110 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 110 A C 2.138 179.802 177.584 0.134 0.000 1.181 110 A CA 1.341 53.425 52.037 0.079 0.000 0.620 110 A CB -0.574 18.459 19.000 0.055 0.000 0.819 110 A HN 0.456 nan 8.150 nan 0.000 0.442 111 L N -0.537 120.784 121.223 0.163 0.000 2.131 111 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 111 L C 2.659 179.619 176.870 0.149 0.000 1.092 111 L CA 0.987 55.934 54.840 0.180 0.000 0.759 111 L CB -0.629 41.590 42.059 0.266 0.000 0.903 111 L HN 0.495 nan 8.230 nan 0.000 0.435 112 G N -1.026 107.851 108.800 0.128 0.000 2.559 112 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 112 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 112 G C 1.332 176.241 174.900 0.015 0.000 1.126 112 G CA 0.108 45.263 45.100 0.092 0.000 0.778 112 G HN 0.449 nan 8.290 nan 0.000 0.543 113 Q N -0.229 119.509 119.800 -0.103 0.000 2.320 113 Q HA 0.165 4.505 4.340 -0.001 0.000 0.201 113 Q C -0.150 175.416 176.000 -0.723 0.000 0.910 113 Q CA 0.172 55.733 55.803 -0.402 0.000 0.946 113 Q CB 0.411 28.806 28.738 -0.571 0.000 1.062 113 Q HN 0.531 nan 8.270 nan 0.000 0.503 114 H N -0.969 118.131 119.070 0.051 0.000 2.990 114 H HA 0.257 4.813 4.556 -0.001 0.000 0.343 114 H C -0.773 174.569 175.328 0.022 0.000 1.270 114 H CA -0.786 55.284 56.048 0.037 0.000 1.118 114 H CB 1.044 30.781 29.762 -0.041 0.000 1.861 114 H HN -0.121 nan 8.280 nan 0.000 0.544 115 Q N 1.838 121.721 119.800 0.139 0.000 2.377 115 Q HA 0.286 4.625 4.340 -0.001 0.000 0.249 115 Q C -0.155 175.838 176.000 -0.012 0.000 1.005 115 Q CA -0.417 55.418 55.803 0.053 0.000 0.912 115 Q CB 0.651 29.410 28.738 0.034 0.000 1.223 115 Q HN 0.333 nan 8.270 nan 0.000 0.459 116 I N 2.417 122.964 120.570 -0.039 0.000 2.385 116 I HA 0.323 4.493 4.170 -0.001 0.000 0.294 116 I C 0.267 176.277 176.117 -0.179 0.000 0.988 116 I CA -0.724 60.466 61.300 -0.183 0.000 1.265 116 I CB 1.312 39.161 38.000 -0.251 0.000 1.388 116 I HN 0.268 nan 8.210 nan 0.000 0.480 117 K N 5.949 126.173 120.400 -0.294 0.000 2.579 117 K HA 0.363 4.682 4.320 -0.001 0.000 0.250 117 K C -1.703 174.690 176.600 -0.345 0.000 0.952 117 K CA -0.285 55.880 56.287 -0.204 0.000 0.857 117 K CB 0.740 33.152 32.500 -0.148 0.000 1.123 117 K HN 0.331 nan 8.250 nan 0.000 0.433 118 W N 2.535 123.619 121.300 -0.361 0.000 2.316 118 W HA 0.314 4.974 4.660 -0.001 0.000 0.321 118 W C 0.213 176.262 176.519 -0.782 0.000 1.203 118 W CA -0.290 56.637 57.345 -0.697 0.000 1.214 118 W CB 0.983 29.743 29.460 -1.166 0.000 1.169 118 W HN 0.479 nan 8.180 nan 0.000 0.561 119 E N 3.118 123.046 120.200 -0.454 0.000 2.141 119 E HA 0.216 4.565 4.350 -0.001 0.000 0.259 119 E C -1.541 174.954 176.600 -0.174 0.000 0.883 119 E CA -0.714 55.523 56.400 -0.272 0.000 0.744 119 E CB 0.499 30.152 29.700 -0.078 0.000 1.150 119 E HN 0.496 nan 8.360 nan 0.000 0.420 120 W N 5.722 127.103 121.300 0.134 0.000 2.357 120 W HA 0.293 4.953 4.660 -0.000 0.000 0.317 120 W C 0.228 176.789 176.519 0.069 0.000 1.101 120 W CA -1.031 56.369 57.345 0.092 0.000 1.380 120 W CB 0.815 30.295 29.460 0.033 0.000 1.266 120 W HN 0.219 nan 8.180 nan 0.000 0.419 121 V N 2.136 122.226 119.914 0.293 0.000 2.716 121 V HA 0.546 4.666 4.120 -0.001 0.000 0.304 121 V C 0.459 176.638 176.094 0.141 0.000 1.053 121 V CA -1.156 61.243 62.300 0.164 0.000 0.984 121 V CB 1.239 33.132 31.823 0.117 0.000 1.021 121 V HN 0.586 nan 8.190 nan 0.000 0.467 122 K N 3.083 123.533 120.400 0.083 0.000 2.385 122 K HA 0.588 4.908 4.320 -0.001 0.000 0.274 122 K C 0.780 177.409 176.600 0.048 0.000 0.981 122 K CA 0.133 56.457 56.287 0.062 0.000 1.400 122 K CB -0.297 32.229 32.500 0.043 0.000 2.019 122 K HN 0.942 nan 8.250 nan 0.000 0.855 127 H N -0.313 118.786 119.070 0.047 0.000 2.559 127 H HA 0.381 4.936 4.556 -0.001 0.000 0.343 127 H C -1.565 173.709 175.328 -0.091 0.000 1.209 127 H CA -1.501 54.534 56.048 -0.022 0.000 1.287 127 H CB 1.617 31.358 29.762 -0.036 0.000 1.650 127 H HN 0.079 nan 8.280 nan 0.000 0.567 128 P HA -0.126 nan 4.420 nan 0.000 0.218 128 P C 0.888 178.110 177.300 -0.130 0.000 1.148 128 P CA 1.360 64.428 63.100 -0.052 0.000 0.822 128 P CB 0.403 32.069 31.700 -0.058 0.000 0.784 129 E N -0.746 119.273 120.200 -0.302 0.000 2.150 129 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 129 E C 1.642 178.088 176.600 -0.258 0.000 0.985 129 E CA 1.185 57.285 56.400 -0.500 0.000 0.814 129 E CB -0.911 27.929 29.700 -1.432 0.000 0.752 129 E HN 0.373 nan 8.360 nan 0.000 0.466 130 N N 0.422 119.057 118.700 -0.108 0.000 2.188 130 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 130 N C 1.393 176.936 175.510 0.056 0.000 1.018 130 N CA 1.054 54.157 53.050 0.089 0.000 0.858 130 N CB 0.048 38.629 38.487 0.157 0.000 0.989 130 N HN 0.209 nan 8.380 nan 0.000 0.426 131 E N 0.185 120.392 120.200 0.013 0.000 2.107 131 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 131 E C 1.860 178.466 176.600 0.011 0.000 0.982 131 E CA 0.562 56.971 56.400 0.015 0.000 0.809 131 E CB 0.065 29.765 29.700 0.000 0.000 0.756 131 E HN 0.176 nan 8.360 nan 0.000 0.459 132 R N 0.843 121.336 120.500 -0.010 0.000 2.075 132 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 132 R C 2.121 178.439 176.300 0.029 0.000 1.126 132 R CA 1.379 57.475 56.100 -0.006 0.000 0.963 132 R CB -0.755 29.523 30.300 -0.036 0.000 0.858 132 R HN 0.168 nan 8.270 nan 0.000 0.435 133 C N 0.588 119.924 119.300 0.059 0.000 2.422 133 C HA -0.040 4.420 4.460 -0.001 0.000 0.279 133 C C 1.918 176.967 174.990 0.098 0.000 1.305 133 C CA 0.746 59.830 59.018 0.111 0.000 1.757 133 C CB -0.804 27.039 27.740 0.172 0.000 1.962 133 C HN 0.529 nan 8.230 nan 0.000 0.499 134 D N 0.759 121.207 120.400 0.079 0.000 2.097 134 D HA -0.112 4.528 4.640 -0.001 0.000 0.195 134 D C 2.077 178.405 176.300 0.047 0.000 0.989 134 D CA 1.211 55.251 54.000 0.067 0.000 0.827 134 D CB -0.472 40.361 40.800 0.056 0.000 0.966 134 D HN 0.582 nan 8.370 nan 0.000 0.456 135 E N 0.163 120.383 120.200 0.034 0.000 2.058 135 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 135 E C 2.363 178.973 176.600 0.017 0.000 0.997 135 E CA 0.523 56.935 56.400 0.019 0.000 0.801 135 E CB -0.107 29.599 29.700 0.010 0.000 0.746 135 E HN 0.222 nan 8.360 nan 0.000 0.450 136 L N 0.473 121.711 121.223 0.024 0.000 2.012 136 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 136 L C 2.574 179.448 176.870 0.006 0.000 1.073 136 L CA 1.186 56.034 54.840 0.014 0.000 0.748 136 L CB -0.488 41.593 42.059 0.036 0.000 0.891 136 L HN 0.169 nan 8.230 nan 0.000 0.431 137 A N 0.004 122.847 122.820 0.038 0.000 1.902 137 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 137 A C 2.379 179.976 177.584 0.022 0.000 1.181 137 A CA 1.584 53.646 52.037 0.041 0.000 0.623 137 A CB -0.467 18.588 19.000 0.092 0.000 0.818 137 A HN 0.330 nan 8.150 nan 0.000 0.443 138 R N -0.648 119.866 120.500 0.024 0.000 2.092 138 R HA 0.008 4.347 4.340 -0.001 0.000 0.231 138 R C 2.444 178.745 176.300 0.002 0.000 1.119 138 R CA 1.056 57.166 56.100 0.015 0.000 0.970 138 R CB -0.397 29.914 30.300 0.018 0.000 0.864 138 R HN 0.505 nan 8.270 nan 0.000 0.440 139 A N 1.158 123.975 122.820 -0.005 0.000 1.930 139 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 139 A C 2.318 179.885 177.584 -0.028 0.000 1.175 139 A CA 1.593 53.621 52.037 -0.016 0.000 0.627 139 A CB -0.504 18.485 19.000 -0.019 0.000 0.815 139 A HN 0.380 nan 8.150 nan 0.000 0.443 140 A N -0.169 122.627 122.820 -0.040 0.000 1.897 140 A HA 0.249 4.569 4.320 -0.001 0.000 0.215 140 A C 2.456 180.017 177.584 -0.038 0.000 1.181 140 A CA 1.735 53.733 52.037 -0.065 0.000 0.620 140 A CB -0.938 17.992 19.000 -0.117 0.000 0.821 140 A HN 1.035 nan 8.150 nan 0.000 0.443 141 A N -1.195 121.618 122.820 -0.011 0.000 2.019 141 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 141 A C 1.959 179.542 177.584 -0.001 0.000 1.164 141 A CA 1.701 53.743 52.037 0.008 0.000 0.644 141 A CB -0.390 18.621 19.000 0.018 0.000 0.805 141 A HN 0.406 nan 8.150 nan 0.000 0.449 142 M N -0.783 118.812 119.600 -0.008 0.000 2.561 142 M HA 0.103 4.583 4.480 -0.001 0.000 0.238 142 M C 0.613 176.903 176.300 -0.016 0.000 1.131 142 M CA 0.573 55.868 55.300 -0.009 0.000 1.046 142 M CB -0.904 31.691 32.600 -0.008 0.000 1.532 142 M HN 0.608 nan 8.290 nan 0.000 0.497 143 N N 1.282 119.967 118.700 -0.026 0.000 2.673 143 N HA 0.155 4.895 4.740 -0.001 0.000 0.265 143 N C -2.766 172.712 175.510 -0.052 0.000 1.709 143 N CA -0.857 52.172 53.050 -0.035 0.000 0.792 143 N CB 1.522 39.986 38.487 -0.038 0.000 1.286 143 N HN -0.065 nan 8.380 nan 0.000 0.506 144 P HA 0.100 nan 4.420 nan 0.000 0.271 144 P C 0.367 177.615 177.300 -0.087 0.000 1.216 144 P CA 0.284 63.343 63.100 -0.068 0.000 0.771 144 P CB 1.612 33.298 31.700 -0.023 0.000 0.864 145 T N -0.302 114.164 114.554 -0.147 0.000 3.016 145 T HA 0.315 4.665 4.350 -0.001 0.000 0.271 145 T C 0.547 175.156 174.700 -0.152 0.000 0.968 145 T CA -0.088 61.935 62.100 -0.128 0.000 0.891 145 T CB -0.039 68.755 68.868 -0.123 0.000 1.149 145 T HN 0.220 nan 8.240 nan 0.000 0.524 146 L N 0.647 121.718 121.223 -0.253 0.000 2.283 146 L HA 0.710 5.049 4.340 -0.001 0.000 0.259 146 L C -0.592 176.240 176.870 -0.064 0.000 1.027 146 L CA -1.250 53.451 54.840 -0.232 0.000 0.828 146 L CB 2.344 44.111 42.059 -0.486 0.000 1.380 146 L HN 0.122 nan 8.230 nan 0.000 0.425 147 E N 0.234 120.491 120.200 0.094 0.000 2.191 147 E HA 0.125 4.475 4.350 -0.001 0.000 0.274 147 E C -1.324 175.514 176.600 0.398 0.000 0.948 147 E CA -0.655 55.871 56.400 0.212 0.000 0.802 147 E CB 1.570 31.346 29.700 0.127 0.000 1.137 147 E HN 0.466 nan 8.360 nan 0.000 0.397 148 D N 3.540 124.162 120.400 0.369 0.000 2.494 148 D HA 0.016 4.656 4.640 -0.001 0.000 0.217 148 D C 0.904 177.299 176.300 0.159 0.000 1.153 148 D CA -0.083 54.032 54.000 0.192 0.000 0.954 148 D CB 0.567 41.361 40.800 -0.010 0.000 1.034 148 D HN 0.567 nan 8.370 nan 0.000 0.518 149 T N -0.337 114.301 114.554 0.139 0.000 2.881 149 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 149 T C 1.853 176.590 174.700 0.061 0.000 1.068 149 T CA 0.889 63.043 62.100 0.091 0.000 1.131 149 T CB -0.164 68.748 68.868 0.073 0.000 0.871 149 T HN 0.293 nan 8.240 nan 0.000 0.479 150 G N -0.373 108.461 108.800 0.056 0.000 2.813 150 G HA2 0.076 4.036 3.960 -0.001 0.000 0.209 150 G HA3 0.076 4.036 3.960 -0.001 0.000 0.209 150 G C 0.191 175.130 174.900 0.066 0.000 1.150 150 G CA -0.479 44.641 45.100 0.034 0.000 0.785 150 G HN 0.712 nan 8.290 nan 0.000 0.535 151 Y N 1.716 121.998 120.300 -0.029 0.000 2.436 151 Y HA 0.327 4.877 4.550 -0.001 0.000 0.336 151 Y C 0.296 176.189 175.900 -0.012 0.000 1.049 151 Y CA -0.739 57.345 58.100 -0.026 0.000 1.294 151 Y CB 0.513 38.955 38.460 -0.029 0.000 1.179 151 Y HN 0.049 nan 8.280 nan 0.000 0.520 152 Q N 6.279 125.761 119.800 -0.529 0.000 2.377 152 Q HA 0.230 4.570 4.340 -0.001 0.000 0.249 152 Q C -0.559 174.900 176.000 -0.902 0.000 1.005 152 Q CA -0.710 54.786 55.803 -0.512 0.000 0.912 152 Q CB 1.220 29.814 28.738 -0.241 0.000 1.223 152 Q HN 0.579 nan 8.270 nan 0.000 0.459 153 V N 3.666 123.100 119.914 -0.800 0.000 2.583 153 V HA -0.172 3.948 4.120 -0.001 0.000 0.302 153 V C 0.946 176.872 176.094 -0.280 0.000 1.033 153 V CA 1.021 62.968 62.300 -0.590 0.000 1.194 153 V CB -0.102 31.592 31.823 -0.215 0.000 0.879 153 V HN 0.827 nan 8.190 nan 0.000 0.482 154 E N 3.352 123.480 120.200 -0.120 0.000 2.476 154 E HA 0.293 4.643 4.350 -0.001 0.000 0.199 154 E C 0.442 177.060 176.600 0.028 0.000 1.021 154 E CA -0.197 56.196 56.400 -0.012 0.000 0.907 154 E CB 0.664 30.405 29.700 0.068 0.000 0.974 154 E HN 0.512 nan 8.360 nan 0.000 0.489 155 V N 0.000 119.944 119.914 0.050 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 155 V CA 0.000 62.332 62.300 0.054 0.000 1.235 155 V CB 0.000 31.837 31.823 0.024 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556