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 2hzq_1_A DATA FIRST_RESID 3 DATA SEQUENCE FHLGKcPNPP VQENFDVNKY PGRWYEIEKI PTTFENGRcI QANYSLXENG DATA SEQUENCE KIKVLNQELR ADGTVNQIEG EATPVNLTEP AKLEVKFSWF XPSAPYHILA DATA SEQUENCE TDYENYALVY ScTSISQSFH VDFAWILARN VALPPETVDS LKNILTSNNI DATA SEQUENCE DVKKXTVTDQ VNcPKL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.313 175.800 -0.812 0.000 0.967 3 F CA 0.000 57.629 58.000 -0.619 0.000 1.383 3 F CB 0.000 38.797 39.000 -0.339 0.000 1.145 4 H N 4.874 123.413 119.070 -0.885 0.000 2.980 4 H HA 0.501 5.057 4.556 -0.001 0.000 0.367 4 H C -1.462 173.469 175.328 -0.661 0.000 1.206 4 H CA -1.007 54.604 56.048 -0.728 0.000 1.126 4 H CB 2.625 31.935 29.762 -0.753 0.000 1.838 4 H HN 0.663 nan 8.280 nan 0.000 0.552 5 L N 1.100 122.207 121.223 -0.193 0.000 2.397 5 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 5 L C 0.886 177.721 176.870 -0.059 0.000 1.148 5 L CA 1.572 56.324 54.840 -0.148 0.000 0.825 5 L CB 0.134 42.142 42.059 -0.085 0.000 1.117 5 L HN 1.037 nan 8.230 nan 0.000 0.456 6 G N 3.766 112.480 108.800 -0.143 0.000 2.660 6 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.247 6 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.247 6 G C -0.817 174.147 174.900 0.106 0.000 1.328 6 G CA -0.201 44.877 45.100 -0.038 0.000 0.884 6 G HN 1.021 nan 8.290 nan 0.000 0.531 7 K N -1.241 119.157 120.400 -0.004 0.000 2.219 7 K HA 0.542 4.861 4.320 -0.001 0.000 0.258 7 K C 0.445 176.886 176.600 -0.265 0.000 1.008 7 K CA -0.262 55.992 56.287 -0.055 0.000 0.928 7 K CB 0.598 33.063 32.500 -0.058 0.000 0.983 7 K HN 0.650 nan 8.250 nan 0.000 0.484 8 c N 3.000 121.421 118.600 -0.298 0.000 2.634 8 c HA 0.131 4.700 4.570 -0.001 0.000 0.418 8 c C -1.854 172.062 174.090 -0.290 0.000 1.373 8 c CA -0.777 55.272 56.329 -0.467 0.000 1.756 8 c CB -0.866 41.540 42.510 -0.172 0.000 2.589 8 c HN 0.695 nan 8.230 nan 0.000 0.602 9 P HA 0.072 nan 4.420 nan 0.000 0.267 9 P C -0.439 176.845 177.300 -0.027 0.000 1.200 9 P CA 0.409 63.425 63.100 -0.140 0.000 0.772 9 P CB 0.385 31.983 31.700 -0.170 0.000 0.855 10 N N 1.710 120.386 118.700 -0.041 0.000 2.791 10 N HA 0.248 4.988 4.740 -0.001 0.000 0.265 10 N C -2.524 172.973 175.510 -0.021 0.000 1.580 10 N CA -1.968 51.097 53.050 0.024 0.000 0.809 10 N CB -0.034 38.472 38.487 0.031 0.000 1.178 10 N HN 0.160 nan 8.380 nan 0.000 0.499 11 P HA 0.258 nan 4.420 nan 0.000 0.269 11 P C -2.624 174.647 177.300 -0.048 0.000 1.215 11 P CA -0.859 62.172 63.100 -0.115 0.000 0.780 11 P CB -0.107 31.450 31.700 -0.238 0.000 0.898 12 P HA 0.010 nan 4.420 nan 0.000 0.269 12 P C -0.030 177.243 177.300 -0.046 0.000 1.209 12 P CA 0.010 63.085 63.100 -0.041 0.000 0.776 12 P CB 0.258 31.936 31.700 -0.038 0.000 0.876 13 V N -0.702 119.177 119.914 -0.058 0.000 3.302 13 V HA 0.473 4.592 4.120 -0.001 0.000 0.316 13 V C 0.219 176.277 176.094 -0.060 0.000 1.111 13 V CA -1.207 61.043 62.300 -0.083 0.000 1.029 13 V CB 0.691 32.419 31.823 -0.158 0.000 1.170 13 V HN 0.385 nan 8.190 nan 0.000 0.452 14 Q N 1.129 120.882 119.800 -0.079 0.000 2.263 14 Q HA 0.113 4.452 4.340 -0.001 0.000 0.289 14 Q C 0.018 176.057 176.000 0.064 0.000 1.061 14 Q CA 0.881 56.682 55.803 -0.004 0.000 0.927 14 Q CB -0.088 28.643 28.738 -0.011 0.000 1.154 14 Q HN 0.815 nan 8.270 nan 0.000 0.378 15 E N 3.914 124.160 120.200 0.077 0.000 2.373 15 E HA 0.021 4.371 4.350 -0.001 0.000 0.267 15 E C -0.177 176.509 176.600 0.143 0.000 1.032 15 E CA -0.129 56.324 56.400 0.088 0.000 0.889 15 E CB 0.434 30.173 29.700 0.065 0.000 0.984 15 E HN 0.703 nan 8.360 nan 0.000 0.425 16 N N 1.617 120.394 118.700 0.129 0.000 2.727 16 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 16 N C -0.665 174.961 175.510 0.193 0.000 1.048 16 N CA 0.658 53.784 53.050 0.126 0.000 0.714 16 N CB -1.463 37.080 38.487 0.094 0.000 0.959 16 N HN 0.382 nan 8.380 nan 0.000 0.544 17 F N 1.979 121.979 119.950 0.084 0.000 2.578 17 F HA 0.129 4.655 4.527 -0.001 0.000 0.381 17 F C 0.678 176.544 175.800 0.110 0.000 1.069 17 F CA -0.410 57.674 58.000 0.140 0.000 1.231 17 F CB 0.485 39.514 39.000 0.049 0.000 1.086 17 F HN -0.013 nan 8.300 nan 0.000 0.564 18 D N 6.280 126.316 120.400 -0.607 0.000 2.472 18 D HA 0.084 4.724 4.640 -0.001 0.000 0.234 18 D C 0.822 176.561 176.300 -0.936 0.000 1.088 18 D CA -0.155 53.446 54.000 -0.665 0.000 0.882 18 D CB 1.237 41.708 40.800 -0.549 0.000 1.037 18 D HN 0.491 nan 8.370 nan 0.000 0.520 19 V N 4.700 124.113 119.914 -0.835 0.000 2.568 19 V HA -0.219 3.901 4.120 -0.001 0.000 0.253 19 V C 1.580 177.572 176.094 -0.171 0.000 1.072 19 V CA 1.652 63.673 62.300 -0.465 0.000 1.084 19 V CB -0.316 31.456 31.823 -0.084 0.000 0.676 19 V HN 0.546 nan 8.190 nan 0.000 0.469 20 N N 0.133 118.708 118.700 -0.209 0.000 2.381 20 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 20 N C 1.499 176.938 175.510 -0.118 0.000 1.025 20 N CA 1.081 54.057 53.050 -0.123 0.000 0.888 20 N CB -0.144 38.266 38.487 -0.129 0.000 0.965 20 N HN 0.582 nan 8.380 nan 0.000 0.438 21 K N -0.650 119.618 120.400 -0.221 0.000 2.374 21 K HA 0.027 4.346 4.320 -0.001 0.000 0.196 21 K C 0.904 177.610 176.600 0.177 0.000 1.023 21 K CA -0.090 56.091 56.287 -0.177 0.000 1.103 21 K CB 0.236 32.370 32.500 -0.611 0.000 0.848 21 K HN 0.113 nan 8.250 nan 0.000 0.528 22 Y N 1.889 122.274 120.300 0.141 0.000 2.490 22 Y HA 0.084 4.633 4.550 -0.001 0.000 0.285 22 Y C -1.792 174.310 175.900 0.338 0.000 1.117 22 Y CA -0.904 57.430 58.100 0.391 0.000 1.262 22 Y CB -0.332 38.376 38.460 0.414 0.000 1.043 22 Y HN -0.035 nan 8.280 nan 0.000 0.553 23 P HA 0.352 nan 4.420 nan 0.000 0.274 23 P C 0.218 177.516 177.300 -0.003 0.000 1.260 23 P CA 1.106 64.288 63.100 0.136 0.000 0.793 23 P CB 0.621 32.390 31.700 0.115 0.000 1.048 24 G N -1.067 107.753 108.800 0.033 0.000 2.447 24 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.220 24 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.220 24 G C -1.109 173.732 174.900 -0.098 0.000 1.261 24 G CA -0.717 44.331 45.100 -0.086 0.000 1.000 24 G HN 0.725 nan 8.290 nan 0.000 0.515 25 R N -0.596 119.757 120.500 -0.246 0.000 2.312 25 R HA 0.586 4.925 4.340 -0.001 0.000 0.311 25 R C -1.203 174.851 176.300 -0.410 0.000 1.004 25 R CA -0.675 55.280 56.100 -0.241 0.000 0.902 25 R CB 0.676 30.804 30.300 -0.288 0.000 1.073 25 R HN 0.524 nan 8.270 nan 0.000 0.457 26 W N 3.884 125.112 121.300 -0.120 0.000 2.739 26 W HA 0.334 4.994 4.660 -0.001 0.000 0.331 26 W C -1.006 175.445 176.519 -0.113 0.000 1.049 26 W CA -0.618 56.691 57.345 -0.060 0.000 1.234 26 W CB 1.299 30.771 29.460 0.019 0.000 1.404 26 W HN 0.473 nan 8.180 nan 0.000 0.477 27 Y N 1.337 121.829 120.300 0.319 0.000 2.310 27 Y HA 0.185 4.735 4.550 -0.001 0.000 0.326 27 Y C 0.674 176.724 175.900 0.250 0.000 1.151 27 Y CA -0.742 57.495 58.100 0.228 0.000 1.195 27 Y CB 1.013 39.568 38.460 0.159 0.000 1.210 27 Y HN 0.313 nan 8.280 nan 0.000 0.483 28 E N 3.330 123.749 120.200 0.366 0.000 2.223 28 E HA 0.113 4.463 4.350 -0.001 0.000 0.282 28 E C -0.034 176.721 176.600 0.259 0.000 1.046 28 E CA -0.181 56.400 56.400 0.301 0.000 0.857 28 E CB 0.483 30.343 29.700 0.268 0.000 1.055 28 E HN 0.619 nan 8.360 nan 0.000 0.409 29 I N 2.988 123.698 120.570 0.233 0.000 2.512 29 I HA 0.105 4.275 4.170 -0.001 0.000 0.247 29 I C 0.582 176.775 176.117 0.127 0.000 1.094 29 I CA 1.094 62.494 61.300 0.167 0.000 1.427 29 I CB -0.551 37.544 38.000 0.158 0.000 1.149 29 I HN 0.547 nan 8.210 nan 0.000 0.438 30 E N 0.853 121.130 120.200 0.128 0.000 2.383 30 E HA 0.517 4.866 4.350 -0.001 0.000 0.275 30 E C -0.995 175.648 176.600 0.073 0.000 0.918 30 E CA -0.684 55.763 56.400 0.079 0.000 0.764 30 E CB 3.216 32.941 29.700 0.041 0.000 1.252 30 E HN 0.151 nan 8.360 nan 0.000 0.449 31 K N 0.172 120.571 120.400 -0.001 0.000 2.556 31 K HA 0.504 4.823 4.320 -0.001 0.000 0.274 31 K C -1.033 175.459 176.600 -0.181 0.000 0.966 31 K CA -0.840 55.359 56.287 -0.147 0.000 0.865 31 K CB 0.997 33.416 32.500 -0.134 0.000 1.444 31 K HN 0.338 nan 8.250 nan 0.000 0.433 32 I N 2.510 122.905 120.570 -0.293 0.000 2.436 32 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 32 I C -2.030 174.017 176.117 -0.117 0.000 1.083 32 I CA -1.951 59.239 61.300 -0.184 0.000 1.372 32 I CB 0.385 38.274 38.000 -0.185 0.000 1.408 32 I HN 0.401 nan 8.210 nan 0.000 0.516 33 P HA 0.039 nan 4.420 nan 0.000 0.268 33 P C 0.370 177.670 177.300 0.001 0.000 1.205 33 P CA 0.031 63.078 63.100 -0.088 0.000 0.771 33 P CB 0.796 32.370 31.700 -0.211 0.000 0.858 34 T N -0.160 114.386 114.554 -0.014 0.000 3.040 34 T HA 0.076 4.425 4.350 -0.001 0.000 0.252 34 T C 0.628 175.314 174.700 -0.023 0.000 1.064 34 T CA 1.091 63.167 62.100 -0.039 0.000 1.110 34 T CB 0.113 68.878 68.868 -0.172 0.000 0.921 34 T HN 0.502 nan 8.240 nan 0.000 0.480 35 T N -1.204 113.322 114.554 -0.047 0.000 2.864 35 T HA 0.475 4.824 4.350 -0.001 0.000 0.299 35 T C -0.587 174.074 174.700 -0.064 0.000 1.166 35 T CA -0.674 61.417 62.100 -0.014 0.000 1.007 35 T CB 0.869 69.751 68.868 0.024 0.000 1.219 35 T HN 0.012 nan 8.240 nan 0.000 0.506 36 F N 1.093 121.056 119.950 0.021 0.000 2.780 36 F HA 0.262 4.788 4.527 -0.001 0.000 0.299 36 F C 1.589 177.398 175.800 0.015 0.000 1.146 36 F CA -0.015 57.995 58.000 0.017 0.000 1.428 36 F CB 0.433 39.440 39.000 0.010 0.000 1.115 36 F HN 0.416 nan 8.300 nan 0.000 0.583 37 E N 0.219 120.513 120.200 0.157 0.000 2.561 37 E HA 0.097 4.447 4.350 -0.001 0.000 0.254 37 E C 0.218 176.855 176.600 0.061 0.000 1.213 37 E CA -0.360 56.098 56.400 0.097 0.000 0.995 37 E CB 0.071 29.814 29.700 0.072 0.000 1.233 37 E HN 0.287 nan 8.360 nan 0.000 0.556 38 N N -0.460 118.268 118.700 0.047 0.000 2.389 38 N HA 0.140 4.879 4.740 -0.001 0.000 0.260 38 N C 0.105 175.638 175.510 0.039 0.000 1.191 38 N CA -0.360 52.717 53.050 0.045 0.000 0.885 38 N CB 0.568 39.080 38.487 0.042 0.000 1.162 38 N HN 0.263 nan 8.380 nan 0.000 0.512 39 G N 1.214 110.037 108.800 0.038 0.000 2.420 39 G HA2 0.428 4.387 3.960 -0.001 0.000 0.284 39 G HA3 0.428 4.387 3.960 -0.001 0.000 0.284 39 G C -0.126 174.805 174.900 0.052 0.000 1.177 39 G CA -0.714 44.411 45.100 0.041 0.000 0.841 39 G HN 0.498 nan 8.290 nan 0.000 0.527 40 R N -0.741 119.791 120.500 0.054 0.000 2.892 40 R HA 0.565 4.905 4.340 -0.001 0.000 0.265 40 R C -0.218 176.129 176.300 0.078 0.000 1.025 40 R CA -0.439 55.699 56.100 0.063 0.000 0.982 40 R CB 0.724 31.055 30.300 0.052 0.000 1.185 40 R HN 0.729 nan 8.270 nan 0.000 0.484 41 c N 0.405 119.063 118.600 0.096 0.000 4.432 41 c HA -0.107 4.462 4.570 -0.001 0.000 0.294 41 c C 0.524 174.717 174.090 0.171 0.000 1.398 41 c CA -0.169 56.239 56.329 0.132 0.000 1.988 41 c CB -3.071 39.502 42.510 0.106 0.000 1.251 41 c HN 0.669 nan 8.230 nan 0.000 0.791 42 I N 1.551 122.219 120.570 0.163 0.000 2.533 42 I HA 0.270 4.440 4.170 -0.001 0.000 0.284 42 I C 0.586 176.807 176.117 0.173 0.000 1.109 42 I CA 1.136 62.520 61.300 0.140 0.000 1.412 42 I CB 0.485 38.562 38.000 0.128 0.000 1.396 42 I HN 0.616 nan 8.210 nan 0.000 0.543 43 Q N 5.627 125.477 119.800 0.083 0.000 2.377 43 Q HA 0.858 5.198 4.340 -0.001 0.000 0.279 43 Q C -1.722 174.268 176.000 -0.016 0.000 1.049 43 Q CA -1.152 54.645 55.803 -0.011 0.000 0.825 43 Q CB 2.415 31.041 28.738 -0.186 0.000 1.401 43 Q HN 0.646 nan 8.270 nan 0.000 0.404 44 A N 1.806 124.639 122.820 0.022 0.000 2.393 44 A HA 0.678 4.997 4.320 -0.001 0.000 0.306 44 A C -1.523 176.073 177.584 0.021 0.000 1.050 44 A CA -0.738 51.292 52.037 -0.011 0.000 0.724 44 A CB 1.627 20.629 19.000 0.003 0.000 1.248 44 A HN 0.737 nan 8.150 nan 0.000 0.424 45 N N 0.765 119.410 118.700 -0.091 0.000 2.408 45 N HA 0.563 5.302 4.740 -0.001 0.000 0.280 45 N C -1.714 173.737 175.510 -0.098 0.000 1.002 45 N CA -0.066 52.970 53.050 -0.023 0.000 0.907 45 N CB 0.454 38.914 38.487 -0.044 0.000 1.161 45 N HN 0.510 nan 8.380 nan 0.000 0.488 46 Y N 1.092 121.421 120.300 0.047 0.000 2.341 46 Y HA 0.390 4.939 4.550 -0.001 0.000 0.337 46 Y C 0.222 176.144 175.900 0.036 0.000 1.014 46 Y CA -0.771 57.368 58.100 0.064 0.000 1.111 46 Y CB 1.543 40.090 38.460 0.146 0.000 1.194 46 Y HN 0.470 nan 8.280 nan 0.000 0.462 47 S N 4.338 120.120 115.700 0.137 0.000 2.561 47 S HA 0.612 5.081 4.470 -0.001 0.000 0.303 47 S C -1.087 173.562 174.600 0.081 0.000 1.110 47 S CA -0.891 57.361 58.200 0.087 0.000 1.034 47 S CB 1.297 64.516 63.200 0.032 0.000 1.010 47 S HN 0.710 nan 8.310 nan 0.000 0.482 51 N N -0.267 118.431 118.700 -0.002 0.000 2.181 51 N HA 0.301 5.040 4.740 -0.001 0.000 0.207 51 N C 1.255 176.767 175.510 0.002 0.000 1.182 51 N CA 0.449 53.498 53.050 -0.002 0.000 0.893 51 N CB 1.199 39.683 38.487 -0.004 0.000 1.032 51 N HN 0.153 nan 8.380 nan 0.000 0.513 52 G N 0.079 108.883 108.800 0.006 0.000 2.157 52 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.248 52 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.248 52 G C -0.276 174.634 174.900 0.017 0.000 0.979 52 G CA 0.036 45.145 45.100 0.016 0.000 0.650 52 G HN 0.378 nan 8.290 nan 0.000 0.529 53 K N -0.103 120.300 120.400 0.004 0.000 2.237 53 K HA 0.620 4.939 4.320 -0.001 0.000 0.270 53 K C 0.246 176.848 176.600 0.003 0.000 1.015 53 K CA -0.135 56.147 56.287 -0.008 0.000 0.949 53 K CB 0.939 33.424 32.500 -0.024 0.000 0.976 53 K HN 0.264 nan 8.250 nan 0.000 0.472 54 I N 2.680 123.246 120.570 -0.005 0.000 2.418 54 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 54 I C -0.140 175.959 176.117 -0.030 0.000 1.008 54 I CA -0.779 60.542 61.300 0.035 0.000 1.104 54 I CB 1.671 39.744 38.000 0.122 0.000 1.264 54 I HN 0.457 nan 8.210 nan 0.000 0.438 55 K N 6.060 126.443 120.400 -0.029 0.000 2.249 55 K HA 0.570 4.889 4.320 -0.001 0.000 0.280 55 K C -1.261 175.252 176.600 -0.144 0.000 1.033 55 K CA -0.326 55.907 56.287 -0.091 0.000 0.946 55 K CB 1.280 33.745 32.500 -0.060 0.000 1.005 55 K HN 0.425 nan 8.250 nan 0.000 0.469 56 V N 5.537 125.311 119.914 -0.234 0.000 2.444 56 V HA 0.306 4.426 4.120 -0.001 0.000 0.294 56 V C -0.983 175.014 176.094 -0.162 0.000 1.022 56 V CA -1.028 61.063 62.300 -0.349 0.000 0.850 56 V CB 1.287 32.844 31.823 -0.444 0.000 0.992 56 V HN 0.670 nan 8.190 nan 0.000 0.426 57 L N 5.253 126.378 121.223 -0.164 0.000 2.294 57 L HA 0.543 4.883 4.340 -0.001 0.000 0.283 57 L C -0.205 176.619 176.870 -0.076 0.000 1.015 57 L CA 0.201 55.001 54.840 -0.066 0.000 0.831 57 L CB 1.118 43.143 42.059 -0.056 0.000 1.217 57 L HN 0.707 nan 8.230 nan 0.000 0.420 58 N N 4.458 123.135 118.700 -0.038 0.000 2.438 58 N HA 0.389 5.128 4.740 -0.001 0.000 0.282 58 N C -1.260 174.216 175.510 -0.057 0.000 1.037 58 N CA -0.285 52.721 53.050 -0.075 0.000 0.942 58 N CB 1.182 39.578 38.487 -0.153 0.000 1.136 58 N HN 0.720 nan 8.380 nan 0.000 0.481 59 Q N 1.468 121.246 119.800 -0.038 0.000 2.389 59 Q HA 0.335 4.675 4.340 -0.001 0.000 0.277 59 Q C -1.250 174.753 176.000 0.005 0.000 1.082 59 Q CA -0.835 54.958 55.803 -0.017 0.000 0.810 59 Q CB 2.640 31.373 28.738 -0.009 0.000 1.374 59 Q HN 0.665 nan 8.270 nan 0.000 0.422 60 E N 1.727 121.934 120.200 0.011 0.000 2.413 60 E HA 0.569 4.919 4.350 -0.001 0.000 0.277 60 E C -1.336 175.282 176.600 0.031 0.000 0.958 60 E CA -0.862 55.557 56.400 0.031 0.000 0.779 60 E CB 1.603 31.319 29.700 0.027 0.000 1.278 60 E HN 0.353 nan 8.360 nan 0.000 0.456 61 L N 1.668 122.916 121.223 0.041 0.000 2.325 61 L HA 0.529 4.869 4.340 -0.001 0.000 0.279 61 L C 0.464 177.354 176.870 0.033 0.000 1.054 61 L CA -0.773 54.089 54.840 0.036 0.000 0.804 61 L CB 1.237 43.321 42.059 0.041 0.000 1.200 61 L HN 0.463 nan 8.230 nan 0.000 0.436 62 R N 1.241 121.757 120.500 0.028 0.000 2.607 62 R HA 0.452 4.792 4.340 -0.001 0.000 0.261 62 R C 0.930 177.246 176.300 0.026 0.000 1.051 62 R CA -0.253 55.863 56.100 0.027 0.000 1.110 62 R CB 0.818 31.132 30.300 0.022 0.000 1.158 62 R HN 0.771 nan 8.270 nan 0.000 0.543 63 A N 1.258 124.093 122.820 0.026 0.000 1.948 63 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 63 A C 1.332 178.929 177.584 0.021 0.000 1.177 63 A CA 2.247 54.299 52.037 0.024 0.000 0.636 63 A CB -0.657 18.358 19.000 0.024 0.000 0.815 63 A HN 0.854 nan 8.150 nan 0.000 0.449 64 D N -2.140 118.272 120.400 0.019 0.000 2.349 64 D HA 0.271 4.910 4.640 -0.001 0.000 0.224 64 D C 1.149 177.459 176.300 0.017 0.000 1.029 64 D CA 0.921 54.932 54.000 0.017 0.000 0.879 64 D CB -0.737 40.072 40.800 0.015 0.000 0.906 64 D HN 0.883 nan 8.370 nan 0.000 0.528 65 G N 0.166 108.978 108.800 0.020 0.000 2.159 65 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.256 65 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.256 65 G C 0.488 175.400 174.900 0.020 0.000 0.977 65 G CA 0.628 45.740 45.100 0.020 0.000 0.652 65 G HN 0.802 nan 8.290 nan 0.000 0.531 66 T N -2.054 112.511 114.554 0.018 0.000 2.849 66 T HA 0.652 5.001 4.350 -0.001 0.000 0.284 66 T C 0.143 174.854 174.700 0.018 0.000 1.004 66 T CA -0.226 61.884 62.100 0.017 0.000 1.021 66 T CB 2.594 71.472 68.868 0.016 0.000 1.013 66 T HN 0.791 nan 8.240 nan 0.000 0.527 67 V N 2.602 122.526 119.914 0.017 0.000 2.417 67 V HA 0.468 4.587 4.120 -0.001 0.000 0.291 67 V C -0.070 176.030 176.094 0.011 0.000 1.024 67 V CA -0.994 61.315 62.300 0.016 0.000 0.861 67 V CB 1.312 33.145 31.823 0.016 0.000 0.985 67 V HN 1.016 nan 8.190 nan 0.000 0.436 68 N N 4.139 122.844 118.700 0.008 0.000 2.419 68 N HA 0.502 5.241 4.740 -0.001 0.000 0.277 68 N C -0.620 174.885 175.510 -0.009 0.000 1.006 68 N CA -0.508 52.543 53.050 0.001 0.000 0.923 68 N CB 1.461 39.947 38.487 -0.002 0.000 1.140 68 N HN 0.836 nan 8.380 nan 0.000 0.488 69 Q N 2.770 122.564 119.800 -0.009 0.000 2.387 69 Q HA 0.652 4.991 4.340 -0.001 0.000 0.273 69 Q C -1.324 174.663 176.000 -0.021 0.000 1.089 69 Q CA -0.921 54.872 55.803 -0.016 0.000 0.824 69 Q CB 2.125 30.860 28.738 -0.005 0.000 1.367 69 Q HN 0.616 nan 8.270 nan 0.000 0.443 70 I N 0.801 121.351 120.570 -0.033 0.000 2.656 70 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 70 I C -1.314 174.864 176.117 0.102 0.000 1.144 70 I CA -0.647 60.651 61.300 -0.004 0.000 1.038 70 I CB 2.259 40.185 38.000 -0.124 0.000 1.244 70 I HN 0.796 nan 8.210 nan 0.000 0.420 71 E N 4.804 125.095 120.200 0.152 0.000 2.179 71 E HA 0.651 5.000 4.350 -0.001 0.000 0.275 71 E C -0.557 176.125 176.600 0.137 0.000 0.945 71 E CA -0.608 55.870 56.400 0.131 0.000 0.792 71 E CB 2.407 32.128 29.700 0.035 0.000 1.125 71 E HN 0.813 nan 8.360 nan 0.000 0.397 72 G N 1.377 110.106 108.800 -0.119 0.000 2.788 72 G HA2 0.447 4.406 3.960 -0.001 0.000 0.293 72 G HA3 0.447 4.406 3.960 -0.001 0.000 0.293 72 G C -1.427 173.172 174.900 -0.501 0.000 1.392 72 G CA -0.472 44.253 45.100 -0.624 0.000 0.810 72 G HN 0.430 nan 8.290 nan 0.000 0.508 73 E N -0.940 118.938 120.200 -0.537 0.000 2.308 73 E HA 0.612 4.961 4.350 -0.001 0.000 0.275 73 E C -0.820 175.582 176.600 -0.331 0.000 0.890 73 E CA -0.933 55.268 56.400 -0.332 0.000 0.754 73 E CB 2.076 31.653 29.700 -0.204 0.000 1.207 73 E HN 0.787 nan 8.360 nan 0.000 0.426 74 A N 2.894 125.565 122.820 -0.249 0.000 2.317 74 A HA 0.678 4.997 4.320 -0.001 0.000 0.327 74 A C -0.656 176.860 177.584 -0.114 0.000 1.178 74 A CA -0.399 51.511 52.037 -0.212 0.000 0.817 74 A CB 1.687 20.510 19.000 -0.294 0.000 1.189 74 A HN 0.516 nan 8.150 nan 0.000 0.489 75 T N 4.047 118.553 114.554 -0.081 0.000 2.861 75 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 75 T C -2.882 171.811 174.700 -0.013 0.000 1.003 75 T CA -0.999 61.078 62.100 -0.038 0.000 0.977 75 T CB 1.692 70.538 68.868 -0.036 0.000 0.996 75 T HN 0.417 nan 8.240 nan 0.000 0.448 76 P HA 0.151 nan 4.420 nan 0.000 0.268 76 P C 0.756 178.066 177.300 0.018 0.000 1.204 76 P CA -0.207 62.903 63.100 0.016 0.000 0.768 76 P CB 0.616 32.331 31.700 0.025 0.000 0.842 77 V N 1.930 121.859 119.914 0.027 0.000 2.453 77 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 77 V C 0.992 177.100 176.094 0.024 0.000 1.048 77 V CA 2.043 64.365 62.300 0.036 0.000 1.049 77 V CB -1.095 30.768 31.823 0.067 0.000 0.672 77 V HN 0.782 nan 8.190 nan 0.000 0.457 78 N N -2.152 116.556 118.700 0.014 0.000 2.732 78 N HA 0.337 5.077 4.740 -0.001 0.000 0.259 78 N C -0.289 175.226 175.510 0.009 0.000 1.402 78 N CA -0.781 52.275 53.050 0.011 0.000 0.829 78 N CB 0.856 39.348 38.487 0.008 0.000 1.495 78 N HN -0.103 nan 8.380 nan 0.000 0.511 79 L N -0.689 120.539 121.223 0.010 0.000 2.554 79 L HA 0.147 4.486 4.340 -0.001 0.000 0.226 79 L C 0.980 177.856 176.870 0.011 0.000 1.137 79 L CA 0.663 55.509 54.840 0.011 0.000 0.863 79 L CB -0.432 41.633 42.059 0.009 0.000 0.985 79 L HN 0.707 nan 8.230 nan 0.000 0.451 80 T N -1.538 113.020 114.554 0.006 0.000 2.976 80 T HA -0.018 4.331 4.350 -0.001 0.000 0.257 80 T C 0.629 175.332 174.700 0.005 0.000 1.051 80 T CA 0.689 62.792 62.100 0.005 0.000 1.141 80 T CB 0.177 69.045 68.868 -0.001 0.000 0.881 80 T HN -0.003 nan 8.240 nan 0.000 0.461 81 E N 1.620 121.817 120.200 -0.005 0.000 2.437 81 E HA 0.290 4.640 4.350 -0.001 0.000 0.238 81 E C -2.207 174.387 176.600 -0.009 0.000 0.969 81 E CA -2.779 53.610 56.400 -0.018 0.000 0.759 81 E CB 1.410 31.068 29.700 -0.069 0.000 1.283 81 E HN -0.024 nan 8.360 nan 0.000 0.416 82 P HA -0.055 nan 4.420 nan 0.000 0.225 82 P C 0.668 178.037 177.300 0.115 0.000 1.148 82 P CA 0.717 63.904 63.100 0.145 0.000 0.779 82 P CB 0.316 32.166 31.700 0.249 0.000 0.780 83 A N -0.529 122.232 122.820 -0.098 0.000 2.238 83 A HA 0.007 4.327 4.320 -0.001 0.000 0.208 83 A C 1.026 178.377 177.584 -0.389 0.000 1.177 83 A CA 0.426 52.120 52.037 -0.573 0.000 0.804 83 A CB -0.602 18.033 19.000 -0.609 0.000 0.823 83 A HN 0.128 nan 8.150 nan 0.000 0.482 84 K N 0.539 120.775 120.400 -0.273 0.000 2.299 84 K HA 0.565 4.885 4.320 -0.001 0.000 0.268 84 K C -1.326 175.249 176.600 -0.041 0.000 1.075 84 K CA -0.155 55.950 56.287 -0.304 0.000 0.936 84 K CB 0.935 33.151 32.500 -0.473 0.000 1.228 84 K HN 0.212 nan 8.250 nan 0.000 0.454 85 L N 1.662 122.944 121.223 0.098 0.000 2.271 85 L HA 0.459 4.798 4.340 -0.001 0.000 0.265 85 L C -0.076 176.888 176.870 0.158 0.000 1.013 85 L CA -0.759 54.135 54.840 0.089 0.000 0.820 85 L CB 1.493 43.562 42.059 0.017 0.000 1.352 85 L HN 0.551 nan 8.230 nan 0.000 0.443 86 E N -0.519 119.725 120.200 0.074 0.000 2.288 86 E HA 0.686 5.035 4.350 -0.001 0.000 0.268 86 E C -1.607 174.984 176.600 -0.015 0.000 0.885 86 E CA -0.884 55.558 56.400 0.069 0.000 0.767 86 E CB 2.777 32.506 29.700 0.050 0.000 1.220 86 E HN 0.237 nan 8.360 nan 0.000 0.427 87 V N 1.554 121.459 119.914 -0.016 0.000 2.680 87 V HA 0.565 4.685 4.120 -0.001 0.000 0.309 87 V C -1.287 174.701 176.094 -0.176 0.000 1.052 87 V CA -0.608 61.597 62.300 -0.159 0.000 0.908 87 V CB 1.767 33.513 31.823 -0.129 0.000 1.001 87 V HN 0.772 nan 8.190 nan 0.000 0.431 88 K N 4.525 124.722 120.400 -0.339 0.000 2.471 88 K HA 0.476 4.795 4.320 -0.001 0.000 0.252 88 K C -0.913 175.421 176.600 -0.445 0.000 0.938 88 K CA -0.481 55.652 56.287 -0.256 0.000 0.796 88 K CB 1.697 34.101 32.500 -0.161 0.000 1.161 88 K HN 0.619 nan 8.250 nan 0.000 0.425 89 F N 0.357 120.209 119.950 -0.163 0.000 2.694 89 F HA 0.250 4.777 4.527 -0.001 0.000 0.292 89 F C 0.336 175.993 175.800 -0.239 0.000 1.121 89 F CA -0.194 57.700 58.000 -0.176 0.000 1.352 89 F CB 1.389 40.291 39.000 -0.164 0.000 1.107 89 F HN 0.265 nan 8.300 nan 0.000 0.597 90 S N -0.197 115.360 115.700 -0.239 0.000 2.549 90 S HA 0.098 4.567 4.470 -0.001 0.000 0.280 90 S C 0.358 174.644 174.600 -0.523 0.000 1.109 90 S CA -0.989 56.871 58.200 -0.565 0.000 0.905 90 S CB 1.025 63.377 63.200 -1.413 0.000 1.081 90 S HN 0.393 nan 8.310 nan 0.000 0.477 91 W N 2.331 123.422 121.300 -0.349 0.000 2.342 91 W HA -0.065 4.594 4.660 -0.001 0.000 0.297 91 W C 0.200 176.665 176.519 -0.091 0.000 1.213 91 W CA 0.524 57.782 57.345 -0.144 0.000 1.251 91 W CB -0.888 28.565 29.460 -0.013 0.000 1.136 91 W HN 0.556 nan 8.180 nan 0.000 0.526 95 S N 0.340 116.044 115.700 0.006 0.000 2.573 95 S HA 0.575 5.045 4.470 -0.001 0.000 0.277 95 S C 0.093 174.714 174.600 0.035 0.000 1.346 95 S CA 0.211 58.415 58.200 0.006 0.000 1.034 95 S CB 0.393 63.593 63.200 -0.000 0.000 0.879 95 S HN 0.703 nan 8.310 nan 0.000 0.528 96 A N 3.281 126.131 122.820 0.051 0.000 2.350 96 A HA 0.751 5.070 4.320 -0.001 0.000 0.324 96 A C -2.862 174.770 177.584 0.080 0.000 1.118 96 A CA -2.210 49.870 52.037 0.072 0.000 0.783 96 A CB 0.567 19.626 19.000 0.099 0.000 1.236 96 A HN 0.484 nan 8.150 nan 0.000 0.457 97 P HA 0.106 nan 4.420 nan 0.000 0.266 97 P C -1.225 176.138 177.300 0.105 0.000 1.195 97 P CA 0.742 63.848 63.100 0.010 0.000 0.768 97 P CB 0.065 31.611 31.700 -0.257 0.000 0.838 98 Y N 2.399 122.741 120.300 0.070 0.000 2.488 98 Y HA 0.313 4.862 4.550 -0.001 0.000 0.330 98 Y C -0.543 175.467 175.900 0.184 0.000 1.013 98 Y CA -0.465 57.686 58.100 0.084 0.000 1.304 98 Y CB 0.558 39.038 38.460 0.034 0.000 1.098 98 Y HN 0.434 nan 8.280 nan 0.000 0.498 99 H N 6.651 125.700 119.070 -0.034 0.000 2.504 99 H HA 0.412 4.967 4.556 -0.001 0.000 0.322 99 H C -0.568 174.662 175.328 -0.163 0.000 1.055 99 H CA -0.937 55.084 56.048 -0.045 0.000 1.231 99 H CB 1.643 31.437 29.762 0.053 0.000 1.417 99 H HN 0.539 nan 8.280 nan 0.000 0.472 100 I N 5.455 125.906 120.570 -0.199 0.000 2.294 100 I HA -0.062 4.107 4.170 -0.001 0.000 0.295 100 I C 1.217 177.201 176.117 -0.221 0.000 1.098 100 I CA 0.023 61.128 61.300 -0.326 0.000 1.277 100 I CB 0.669 38.241 38.000 -0.713 0.000 1.434 100 I HN 0.575 nan 8.210 nan 0.000 0.498 101 L N 5.703 126.869 121.223 -0.095 0.000 2.109 101 L HA 0.179 4.518 4.340 -0.001 0.000 0.207 101 L C 1.005 177.849 176.870 -0.045 0.000 1.086 101 L CA 0.508 55.315 54.840 -0.056 0.000 0.760 101 L CB -0.274 41.765 42.059 -0.033 0.000 0.910 101 L HN 0.721 nan 8.230 nan 0.000 0.437 102 A N -1.103 121.703 122.820 -0.023 0.000 2.555 102 A HA 0.619 4.938 4.320 -0.001 0.000 0.297 102 A C -0.731 176.894 177.584 0.069 0.000 1.060 102 A CA -0.255 51.819 52.037 0.061 0.000 0.710 102 A CB 1.864 20.950 19.000 0.143 0.000 1.282 102 A HN -0.097 nan 8.150 nan 0.000 0.399 103 T N 0.292 114.814 114.554 -0.052 0.000 2.957 103 T HA 0.489 4.838 4.350 -0.001 0.000 0.336 103 T C -1.283 173.028 174.700 -0.649 0.000 1.462 103 T CA 0.274 62.154 62.100 -0.368 0.000 1.073 103 T CB 1.432 70.136 68.868 -0.273 0.000 1.319 103 T HN 0.956 nan 8.240 nan 0.000 0.485 104 D N 2.180 122.011 120.400 -0.949 0.000 2.402 104 D HA 0.109 4.748 4.640 -0.001 0.000 0.216 104 D C 0.742 176.925 176.300 -0.195 0.000 1.128 104 D CA -0.176 53.513 54.000 -0.519 0.000 0.833 104 D CB -0.497 40.056 40.800 -0.411 0.000 0.971 104 D HN 0.770 nan 8.370 nan 0.000 0.503 105 Y N 0.160 120.505 120.300 0.076 0.000 3.666 105 Y HA -0.354 4.196 4.550 -0.001 0.000 0.412 105 Y C 1.419 177.357 175.900 0.065 0.000 1.125 105 Y CA 1.828 60.054 58.100 0.210 0.000 2.428 105 Y CB -1.521 37.015 38.460 0.125 0.000 0.885 105 Y HN 0.234 nan 8.280 nan 0.000 0.504 106 E N -0.954 119.308 120.200 0.104 0.000 2.490 106 E HA 0.140 4.489 4.350 -0.001 0.000 0.209 106 E C 1.207 177.802 176.600 -0.008 0.000 0.971 106 E CA 0.462 56.867 56.400 0.007 0.000 0.988 106 E CB 0.162 29.883 29.700 0.036 0.000 1.029 106 E HN 0.535 nan 8.360 nan 0.000 0.496 107 N N -0.643 118.087 118.700 0.051 0.000 2.631 107 N HA 0.052 4.791 4.740 -0.001 0.000 0.255 107 N C -0.303 175.425 175.510 0.363 0.000 1.037 107 N CA 0.410 53.558 53.050 0.163 0.000 0.919 107 N CB 0.959 39.578 38.487 0.221 0.000 1.708 107 N HN 0.034 nan 8.380 nan 0.000 0.530 108 Y N -0.258 120.262 120.300 0.367 0.000 2.609 108 Y HA 0.860 5.410 4.550 -0.001 0.000 0.342 108 Y C -1.398 174.611 175.900 0.181 0.000 1.058 108 Y CA -1.604 56.695 58.100 0.331 0.000 1.055 108 Y CB 1.364 39.919 38.460 0.158 0.000 1.292 108 Y HN 0.030 nan 8.280 nan 0.000 0.476 109 A N 2.010 124.911 122.820 0.134 0.000 2.547 109 A HA 0.660 4.980 4.320 -0.001 0.000 0.297 109 A C -2.550 175.052 177.584 0.029 0.000 1.056 109 A CA -0.609 51.362 52.037 -0.109 0.000 0.688 109 A CB 1.716 20.308 19.000 -0.679 0.000 1.282 109 A HN 0.995 nan 8.150 nan 0.000 0.400 110 L N 2.718 123.971 121.223 0.049 0.000 2.305 110 L HA 0.773 5.113 4.340 -0.001 0.000 0.284 110 L C -1.206 175.661 176.870 -0.005 0.000 1.013 110 L CA -0.337 54.530 54.840 0.045 0.000 0.819 110 L CB 1.599 43.687 42.059 0.047 0.000 1.227 110 L HN 0.473 nan 8.230 nan 0.000 0.417 111 V N 5.537 125.474 119.914 0.038 0.000 2.555 111 V HA 0.467 4.587 4.120 -0.001 0.000 0.302 111 V C -1.165 175.061 176.094 0.221 0.000 1.038 111 V CA -0.658 61.621 62.300 -0.036 0.000 0.887 111 V CB 1.589 33.220 31.823 -0.320 0.000 0.991 111 V HN 0.696 nan 8.190 nan 0.000 0.434 112 Y N 2.738 123.051 120.300 0.022 0.000 2.499 112 Y HA 0.754 5.304 4.550 -0.001 0.000 0.347 112 Y C -0.192 175.757 175.900 0.081 0.000 0.987 112 Y CA -0.576 57.559 58.100 0.058 0.000 1.044 112 Y CB 2.305 40.761 38.460 -0.007 0.000 1.245 112 Y HN 0.600 nan 8.280 nan 0.000 0.461 113 S N 4.548 119.893 115.700 -0.591 0.000 2.575 113 S HA 0.679 5.149 4.470 -0.001 0.000 0.278 113 S C -1.902 172.315 174.600 -0.639 0.000 1.139 113 S CA -0.478 57.465 58.200 -0.430 0.000 0.954 113 S CB 0.724 64.020 63.200 0.160 0.000 1.054 113 S HN 0.904 nan 8.310 nan 0.000 0.483 114 c N 3.699 122.005 118.600 -0.489 0.000 2.609 114 c HA 0.858 5.428 4.570 -0.001 0.000 0.313 114 c C -0.604 173.455 174.090 -0.052 0.000 1.175 114 c CA 0.042 56.219 56.329 -0.254 0.000 1.434 114 c CB 0.828 43.184 42.510 -0.257 0.000 2.005 114 c HN 0.891 nan 8.230 nan 0.000 0.471 115 T N 3.911 118.510 114.554 0.075 0.000 2.848 115 T HA 0.520 4.869 4.350 -0.001 0.000 0.285 115 T C -0.134 174.662 174.700 0.159 0.000 0.995 115 T CA -0.259 61.910 62.100 0.114 0.000 0.970 115 T CB 1.526 70.491 68.868 0.161 0.000 0.976 115 T HN 0.942 nan 8.240 nan 0.000 0.441 116 S N 2.587 118.368 115.700 0.135 0.000 2.585 116 S HA 0.547 5.017 4.470 -0.001 0.000 0.273 116 S C -0.053 174.660 174.600 0.188 0.000 1.339 116 S CA -0.650 57.650 58.200 0.167 0.000 1.028 116 S CB 0.129 63.400 63.200 0.117 0.000 0.906 116 S HN 0.616 nan 8.310 nan 0.000 0.528 117 I N 2.581 123.296 120.570 0.240 0.000 2.668 117 I HA 0.291 4.460 4.170 -0.001 0.000 0.276 117 I C 0.139 176.426 176.117 0.284 0.000 1.139 117 I CA 0.067 61.521 61.300 0.257 0.000 1.133 117 I CB 0.270 38.471 38.000 0.334 0.000 1.327 117 I HN 1.149 nan 8.210 nan 0.000 0.520 118 S N 3.321 119.136 115.700 0.191 0.000 3.795 118 S HA -0.218 4.251 4.470 -0.001 0.000 0.682 118 S C 0.611 175.281 174.600 0.115 0.000 1.792 118 S CA 0.075 58.366 58.200 0.151 0.000 1.892 118 S CB -0.088 63.222 63.200 0.183 0.000 0.343 118 S HN 0.611 nan 8.310 nan 0.000 1.341 119 Q N 0.217 120.051 119.800 0.057 0.000 2.482 119 Q HA 0.116 4.456 4.340 -0.001 0.000 0.209 119 Q C 1.935 177.900 176.000 -0.057 0.000 0.961 119 Q CA 1.181 56.992 55.803 0.014 0.000 0.945 119 Q CB -0.297 28.442 28.738 0.000 0.000 1.012 119 Q HN 0.666 nan 8.270 nan 0.000 0.515 120 S N -0.514 115.114 115.700 -0.120 0.000 2.524 120 S HA 0.193 4.663 4.470 -0.001 0.000 0.216 120 S C -0.040 174.054 174.600 -0.843 0.000 0.987 120 S CA 0.168 58.086 58.200 -0.471 0.000 0.909 120 S CB 0.317 63.170 63.200 -0.578 0.000 0.781 120 S HN 0.172 nan 8.310 nan 0.000 0.521 121 F N 0.624 120.587 119.950 0.023 0.000 2.662 121 F HA 0.498 5.025 4.527 -0.001 0.000 0.312 121 F C -0.001 175.819 175.800 0.034 0.000 1.113 121 F CA -1.160 56.780 58.000 -0.101 0.000 0.951 121 F CB 1.505 40.416 39.000 -0.149 0.000 1.344 121 F HN 0.066 nan 8.300 nan 0.000 0.462 122 H N -1.034 118.091 119.070 0.091 0.000 3.017 122 H HA 0.800 5.356 4.556 -0.001 0.000 0.346 122 H C -2.015 173.368 175.328 0.093 0.000 1.286 122 H CA -1.175 54.934 56.048 0.102 0.000 1.120 122 H CB 1.271 31.070 29.762 0.063 0.000 1.860 122 H HN 0.623 nan 8.280 nan 0.000 0.542 123 V N -0.205 119.819 119.914 0.184 0.000 2.656 123 V HA 0.570 4.689 4.120 -0.001 0.000 0.307 123 V C -0.924 175.133 176.094 -0.062 0.000 1.051 123 V CA -0.708 61.602 62.300 0.017 0.000 0.893 123 V CB 1.563 33.408 31.823 0.036 0.000 0.999 123 V HN 1.025 nan 8.190 nan 0.000 0.426 124 D N 2.334 122.542 120.400 -0.320 0.000 2.559 124 D HA 0.753 5.393 4.640 -0.001 0.000 0.250 124 D C -1.110 174.587 176.300 -1.006 0.000 1.135 124 D CA -0.729 52.999 54.000 -0.453 0.000 0.955 124 D CB 2.123 42.900 40.800 -0.039 0.000 1.442 124 D HN 0.464 nan 8.370 nan 0.000 0.471 125 F N -0.955 118.845 119.950 -0.251 0.000 2.631 125 F HA 0.757 5.284 4.527 -0.001 0.000 0.308 125 F C -0.390 175.065 175.800 -0.575 0.000 1.097 125 F CA -0.876 56.835 58.000 -0.482 0.000 0.952 125 F CB 2.502 41.144 39.000 -0.597 0.000 1.307 125 F HN 0.724 nan 8.300 nan 0.000 0.450 126 A N 1.316 123.752 122.820 -0.641 0.000 2.589 126 A HA 0.748 5.068 4.320 -0.001 0.000 0.296 126 A C -2.333 174.915 177.584 -0.560 0.000 1.062 126 A CA -0.663 51.160 52.037 -0.358 0.000 0.686 126 A CB 1.533 20.514 19.000 -0.032 0.000 1.282 126 A HN 0.717 nan 8.150 nan 0.000 0.404 127 W N 1.870 123.192 121.300 0.037 0.000 2.839 127 W HA 0.500 5.159 4.660 -0.001 0.000 0.334 127 W C -1.056 175.470 176.519 0.013 0.000 1.064 127 W CA -0.581 56.781 57.345 0.028 0.000 1.236 127 W CB 1.796 31.265 29.460 0.016 0.000 1.405 127 W HN 0.487 nan 8.180 nan 0.000 0.478 128 I N 4.651 125.351 120.570 0.216 0.000 2.321 128 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 128 I C -0.086 176.159 176.117 0.213 0.000 0.998 128 I CA -0.504 60.895 61.300 0.166 0.000 1.227 128 I CB 0.773 38.839 38.000 0.111 0.000 1.368 128 I HN 0.103 nan 8.210 nan 0.000 0.466 129 L N 6.066 127.404 121.223 0.192 0.000 2.322 129 L HA 0.928 5.268 4.340 -0.001 0.000 0.269 129 L C -0.131 177.001 176.870 0.436 0.000 1.012 129 L CA -0.674 54.330 54.840 0.273 0.000 0.815 129 L CB 1.890 44.001 42.059 0.086 0.000 1.295 129 L HN 0.637 nan 8.230 nan 0.000 0.438 130 A N 0.622 123.807 122.820 0.609 0.000 2.556 130 A HA 0.637 4.956 4.320 -0.001 0.000 0.294 130 A C 0.071 177.964 177.584 0.515 0.000 1.091 130 A CA -0.664 51.730 52.037 0.595 0.000 0.704 130 A CB 1.868 21.085 19.000 0.361 0.000 1.300 130 A HN 0.669 nan 8.150 nan 0.000 0.406 131 R N 0.487 121.109 120.500 0.203 0.000 2.119 131 R HA 0.056 4.396 4.340 -0.001 0.000 0.222 131 R C 0.023 176.443 176.300 0.199 0.000 1.088 131 R CA 0.803 56.882 56.100 -0.034 0.000 0.984 131 R CB -0.303 29.863 30.300 -0.223 0.000 0.884 131 R HN 0.717 nan 8.270 nan 0.000 0.447 132 N N -0.170 118.625 118.700 0.158 0.000 2.502 132 N HA 0.046 4.786 4.740 -0.001 0.000 0.280 132 N C 1.065 176.511 175.510 -0.107 0.000 1.223 132 N CA -0.098 52.970 53.050 0.030 0.000 0.966 132 N CB 1.505 39.999 38.487 0.012 0.000 1.203 132 N HN -0.168 nan 8.380 nan 0.000 0.565 133 V N -2.728 116.982 119.914 -0.339 0.000 3.510 133 V HA 0.458 4.578 4.120 -0.001 0.000 0.270 133 V C 0.501 176.524 176.094 -0.119 0.000 1.201 133 V CA 0.483 62.543 62.300 -0.400 0.000 1.166 133 V CB -1.143 30.395 31.823 -0.476 0.000 0.825 133 V HN 0.635 nan 8.190 nan 0.000 0.484 134 A N -0.337 122.461 122.820 -0.038 0.000 2.610 134 A HA 0.852 5.171 4.320 -0.001 0.000 0.291 134 A C -1.299 176.318 177.584 0.055 0.000 1.086 134 A CA -0.702 51.344 52.037 0.015 0.000 0.677 134 A CB 1.691 20.690 19.000 -0.002 0.000 1.278 134 A HN 0.262 nan 8.150 nan 0.000 0.414 135 L N 0.590 121.851 121.223 0.063 0.000 2.350 135 L HA 0.556 4.896 4.340 -0.001 0.000 0.260 135 L C -2.398 174.499 176.870 0.045 0.000 1.015 135 L CA -2.158 52.727 54.840 0.076 0.000 0.821 135 L CB 2.456 44.572 42.059 0.096 0.000 1.370 135 L HN 0.487 nan 8.230 nan 0.000 0.416 136 P HA 0.106 nan 4.420 nan 0.000 0.268 136 P C -2.177 175.127 177.300 0.006 0.000 1.204 136 P CA -0.914 62.198 63.100 0.021 0.000 0.768 136 P CB 0.211 31.924 31.700 0.022 0.000 0.842 137 P HA -0.227 nan 4.420 nan 0.000 0.217 137 P C 1.355 178.644 177.300 -0.019 0.000 1.148 137 P CA 1.366 64.463 63.100 -0.005 0.000 0.828 137 P CB -0.093 31.605 31.700 -0.003 0.000 0.783 138 E N -1.022 119.166 120.200 -0.020 0.000 2.150 138 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 138 E C 1.441 178.004 176.600 -0.062 0.000 0.985 138 E CA 1.499 57.879 56.400 -0.033 0.000 0.814 138 E CB -1.680 28.006 29.700 -0.024 0.000 0.752 138 E HN 0.162 nan 8.360 nan 0.000 0.466 139 T N 1.764 116.276 114.554 -0.071 0.000 2.708 139 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 139 T C 2.178 176.791 174.700 -0.145 0.000 1.037 139 T CA 1.693 63.705 62.100 -0.147 0.000 1.146 139 T CB -0.340 68.451 68.868 -0.127 0.000 0.865 139 T HN 0.028 nan 8.240 nan 0.000 0.435 140 V N 2.240 122.110 119.914 -0.072 0.000 2.282 140 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 140 V C 2.364 178.422 176.094 -0.060 0.000 1.057 140 V CA 1.914 64.185 62.300 -0.048 0.000 1.032 140 V CB -0.652 31.163 31.823 -0.012 0.000 0.645 140 V HN 0.426 nan 8.190 nan 0.000 0.447 141 D N -0.069 120.297 120.400 -0.057 0.000 2.097 141 D HA -0.117 4.522 4.640 -0.001 0.000 0.195 141 D C 2.458 178.716 176.300 -0.070 0.000 0.989 141 D CA 1.677 55.645 54.000 -0.054 0.000 0.827 141 D CB -0.360 40.414 40.800 -0.043 0.000 0.966 141 D HN 0.373 nan 8.370 nan 0.000 0.456 142 S N 0.176 115.822 115.700 -0.091 0.000 2.383 142 S HA -0.076 4.394 4.470 -0.001 0.000 0.229 142 S C 2.143 176.674 174.600 -0.115 0.000 1.030 142 S CA 0.558 58.695 58.200 -0.105 0.000 1.002 142 S CB -0.161 62.958 63.200 -0.134 0.000 0.829 142 S HN 0.243 nan 8.310 nan 0.000 0.467 143 L N 0.812 121.954 121.223 -0.134 0.000 2.109 143 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 143 L C 2.379 179.202 176.870 -0.080 0.000 1.086 143 L CA 1.085 55.858 54.840 -0.111 0.000 0.760 143 L CB -0.359 41.637 42.059 -0.106 0.000 0.910 143 L HN 0.211 nan 8.230 nan 0.000 0.437 144 K N -0.085 120.272 120.400 -0.071 0.000 2.148 144 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 144 K C 1.825 178.380 176.600 -0.073 0.000 1.050 144 K CA 1.085 57.333 56.287 -0.065 0.000 0.942 144 K CB -0.141 32.327 32.500 -0.053 0.000 0.724 144 K HN 0.253 nan 8.250 nan 0.000 0.446 145 N N 1.231 119.889 118.700 -0.071 0.000 2.223 145 N HA -0.117 4.622 4.740 -0.001 0.000 0.185 145 N C 1.717 177.180 175.510 -0.080 0.000 1.016 145 N CA 1.004 54.012 53.050 -0.069 0.000 0.863 145 N CB -0.184 38.266 38.487 -0.062 0.000 0.983 145 N HN 0.184 nan 8.380 nan 0.000 0.429 146 I N 0.739 121.258 120.570 -0.085 0.000 2.179 146 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 146 I C 2.002 178.041 176.117 -0.130 0.000 1.088 146 I CA 0.894 62.136 61.300 -0.096 0.000 1.357 146 I CB -0.292 37.655 38.000 -0.088 0.000 1.051 146 I HN 0.072 nan 8.210 nan 0.000 0.409 147 L N -0.057 121.084 121.223 -0.137 0.000 1.970 147 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 147 L C 2.687 179.461 176.870 -0.160 0.000 1.071 147 L CA 1.868 56.600 54.840 -0.179 0.000 0.751 147 L CB -1.214 40.758 42.059 -0.145 0.000 0.889 147 L HN 0.237 nan 8.230 nan 0.000 0.432 148 T N -0.567 113.916 114.554 -0.118 0.000 2.720 148 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 148 T C 2.035 176.676 174.700 -0.099 0.000 1.037 148 T CA 1.814 63.854 62.100 -0.100 0.000 1.144 148 T CB -0.311 68.511 68.868 -0.076 0.000 0.864 148 T HN 0.551 nan 8.240 nan 0.000 0.444 149 S N 1.376 117.018 115.700 -0.096 0.000 2.507 149 S HA -0.001 4.468 4.470 -0.001 0.000 0.235 149 S C 1.374 175.913 174.600 -0.101 0.000 0.988 149 S CA 0.549 58.698 58.200 -0.086 0.000 0.944 149 S CB -0.248 62.907 63.200 -0.074 0.000 0.762 149 S HN 0.412 nan 8.310 nan 0.000 0.526 150 N N 2.028 120.647 118.700 -0.135 0.000 2.273 150 N HA 0.181 4.921 4.740 -0.001 0.000 0.231 150 N C -0.639 174.772 175.510 -0.166 0.000 1.134 150 N CA -0.045 52.910 53.050 -0.158 0.000 0.856 150 N CB 0.164 38.524 38.487 -0.212 0.000 1.068 150 N HN 0.345 nan 8.380 nan 0.000 0.510 151 N N 0.573 119.190 118.700 -0.137 0.000 2.741 151 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 151 N C -0.603 174.810 175.510 -0.161 0.000 1.115 151 N CA 0.714 53.688 53.050 -0.127 0.000 0.724 151 N CB -1.436 36.989 38.487 -0.103 0.000 1.090 151 N HN 0.407 nan 8.380 nan 0.000 0.558 152 I N 0.811 121.268 120.570 -0.188 0.000 2.321 152 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 152 I C 0.549 176.566 176.117 -0.167 0.000 0.998 152 I CA -0.672 60.506 61.300 -0.203 0.000 1.227 152 I CB 1.287 39.136 38.000 -0.253 0.000 1.368 152 I HN -0.113 nan 8.210 nan 0.000 0.466 153 D N 5.414 125.703 120.400 -0.185 0.000 2.383 153 D HA 0.105 4.744 4.640 -0.001 0.000 0.252 153 D C 0.767 177.018 176.300 -0.082 0.000 1.166 153 D CA -0.142 53.790 54.000 -0.113 0.000 0.879 153 D CB 1.542 42.296 40.800 -0.078 0.000 1.164 153 D HN 0.339 nan 8.370 nan 0.000 0.462 154 V N 1.382 121.257 119.914 -0.066 0.000 3.621 154 V HA 0.189 4.309 4.120 -0.001 0.000 0.285 154 V C 1.642 177.711 176.094 -0.041 0.000 1.346 154 V CA 0.128 62.393 62.300 -0.058 0.000 1.104 154 V CB -0.323 31.465 31.823 -0.058 0.000 0.913 154 V HN 0.383 nan 8.190 nan 0.000 0.432 155 K N 1.032 121.414 120.400 -0.030 0.000 2.283 155 K HA 0.057 4.377 4.320 -0.001 0.000 0.202 155 K C 0.795 177.386 176.600 -0.015 0.000 1.048 155 K CA 0.689 56.965 56.287 -0.018 0.000 0.948 155 K CB 0.047 32.543 32.500 -0.008 0.000 0.742 155 K HN 0.509 nan 8.250 nan 0.000 0.458 159 V N 2.769 122.695 119.914 0.020 0.000 2.455 159 V HA 0.396 4.516 4.120 -0.001 0.000 0.273 159 V C 0.967 177.088 176.094 0.045 0.000 1.045 159 V CA -0.210 62.110 62.300 0.034 0.000 0.976 159 V CB 0.985 32.825 31.823 0.028 0.000 0.993 159 V HN 1.096 nan 8.190 nan 0.000 0.475 160 T N 3.856 118.449 114.554 0.065 0.000 2.901 160 T HA 0.047 4.396 4.350 -0.001 0.000 0.301 160 T C 0.173 174.913 174.700 0.066 0.000 1.012 160 T CA -0.088 62.058 62.100 0.077 0.000 1.135 160 T CB 0.430 69.367 68.868 0.114 0.000 0.936 160 T HN 0.796 nan 8.240 nan 0.000 0.539 161 D N 2.701 123.137 120.400 0.059 0.000 2.342 161 D HA 0.028 4.667 4.640 -0.001 0.000 0.260 161 D C 0.617 176.947 176.300 0.051 0.000 1.278 161 D CA 0.000 54.028 54.000 0.047 0.000 0.910 161 D CB 0.594 41.420 40.800 0.042 0.000 1.079 161 D HN 0.292 nan 8.370 nan 0.000 0.496 162 Q N 2.815 122.635 119.800 0.034 0.000 2.247 162 Q HA 0.104 4.444 4.340 -0.001 0.000 0.211 162 Q C 1.450 177.444 176.000 -0.011 0.000 0.861 162 Q CA 0.014 55.824 55.803 0.012 0.000 0.949 162 Q CB 1.072 29.797 28.738 -0.021 0.000 1.115 162 Q HN 0.397 nan 8.270 nan 0.000 0.507 163 V N 1.016 120.932 119.914 0.003 0.000 2.426 163 V HA -0.034 4.086 4.120 -0.001 0.000 0.242 163 V C 0.859 176.956 176.094 0.005 0.000 1.036 163 V CA 0.925 63.224 62.300 -0.001 0.000 1.044 163 V CB -0.028 31.797 31.823 0.004 0.000 0.688 163 V HN 0.302 nan 8.190 nan 0.000 0.462 164 N N 0.679 119.388 118.700 0.015 0.000 3.259 164 N HA 0.221 4.960 4.740 -0.001 0.000 0.308 164 N C -0.673 174.851 175.510 0.023 0.000 1.334 164 N CA 0.204 53.265 53.050 0.018 0.000 1.202 164 N CB 0.098 38.597 38.487 0.021 0.000 1.485 164 N HN 0.364 nan 8.380 nan 0.000 0.549 165 c N 0.432 119.044 118.600 0.019 0.000 3.090 165 c HA 0.511 5.080 4.570 -0.001 0.000 0.305 165 c C -1.959 172.146 174.090 0.024 0.000 1.292 165 c CA -1.165 55.181 56.329 0.029 0.000 1.482 165 c CB 2.122 44.650 42.510 0.029 0.000 1.897 165 c HN 0.415 nan 8.230 nan 0.000 0.469 166 P HA 0.183 nan 4.420 nan 0.000 0.272 166 P C -1.075 176.243 177.300 0.031 0.000 1.230 166 P CA -0.194 62.926 63.100 0.033 0.000 0.788 166 P CB 0.595 32.321 31.700 0.042 0.000 0.949 167 K N 2.275 122.688 120.400 0.023 0.000 2.316 167 K HA 0.319 4.638 4.320 -0.001 0.000 0.289 167 K C -0.473 176.151 176.600 0.039 0.000 1.070 167 K CA -0.267 56.031 56.287 0.019 0.000 0.928 167 K CB -0.127 32.379 32.500 0.010 0.000 1.039 167 K HN 0.408 nan 8.250 nan 0.000 0.480 168 L N 0.000 121.261 121.223 0.063 0.000 2.949 168 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 168 L CA 0.000 54.891 54.840 0.085 0.000 0.813 168 L CB 0.000 42.136 42.059 0.129 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502