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 1vq8_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.181 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 H N 1.948 121.005 119.070 -0.022 0.000 2.492 2 H HA 0.807 5.363 4.556 -0.000 0.000 0.345 2 H C 0.024 175.361 175.328 0.015 0.000 1.136 2 H CA -0.724 55.351 56.048 0.045 0.000 1.202 2 H CB 1.939 31.794 29.762 0.156 0.000 1.524 2 H HN 0.764 nan 8.280 nan 0.000 0.506 3 A N 3.803 126.723 122.820 0.167 0.000 2.301 3 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 3 A C -0.654 176.990 177.584 0.100 0.000 1.185 3 A CA -0.488 51.595 52.037 0.076 0.000 0.830 3 A CB 0.239 19.259 19.000 0.032 0.000 1.112 3 A HN 0.594 nan 8.150 nan 0.000 0.508 4 L N 3.461 124.724 121.223 0.066 0.000 2.333 4 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 4 L C -1.147 175.755 176.870 0.054 0.000 1.004 4 L CA -0.713 54.172 54.840 0.074 0.000 0.820 4 L CB 1.969 44.046 42.059 0.029 0.000 1.247 4 L HN 0.474 nan 8.230 nan 0.000 0.416 5 V N 3.497 123.445 119.914 0.057 0.000 2.483 5 V HA 0.263 4.383 4.120 -0.000 0.000 0.297 5 V C -0.166 175.970 176.094 0.069 0.000 1.027 5 V CA -0.690 61.644 62.300 0.057 0.000 0.855 5 V CB 1.708 33.550 31.823 0.031 0.000 0.995 5 V HN 0.745 nan 8.190 nan 0.000 0.424 6 Q N 3.507 123.356 119.800 0.083 0.000 2.296 6 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 6 Q C -0.088 175.964 176.000 0.086 0.000 0.981 6 Q CA 0.003 55.855 55.803 0.083 0.000 0.905 6 Q CB 0.873 29.647 28.738 0.059 0.000 1.186 6 Q HN 0.813 nan 8.270 nan 0.000 0.399 7 L N 3.152 124.427 121.223 0.086 0.000 2.781 7 L HA 0.351 4.691 4.340 -0.000 0.000 0.245 7 L C 0.263 177.193 176.870 0.100 0.000 1.118 7 L CA -0.012 54.873 54.840 0.075 0.000 0.918 7 L CB 0.430 42.477 42.059 -0.021 0.000 1.246 7 L HN 0.519 nan 8.230 nan 0.000 0.526 8 R N 0.349 120.931 120.500 0.136 0.000 2.534 8 R HA 0.479 4.819 4.340 -0.000 0.000 0.301 8 R C 0.176 176.567 176.300 0.151 0.000 0.961 8 R CA -0.524 55.680 56.100 0.174 0.000 0.871 8 R CB 1.914 32.376 30.300 0.271 0.000 1.170 8 R HN -0.008 nan 8.270 nan 0.000 0.446 9 G N 0.857 109.715 108.800 0.098 0.000 2.732 9 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.244 9 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.244 9 G C 0.744 175.640 174.900 -0.006 0.000 1.226 9 G CA -0.234 44.889 45.100 0.038 0.000 0.860 9 G HN 0.868 nan 8.290 nan 0.000 0.583 10 E N -1.197 118.971 120.200 -0.054 0.000 2.285 10 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 10 E C 0.615 177.163 176.600 -0.087 0.000 0.997 10 E CA -0.013 56.324 56.400 -0.105 0.000 0.845 10 E CB -0.068 29.571 29.700 -0.101 0.000 0.782 10 E HN 0.132 nan 8.360 nan 0.000 0.491 11 V N 3.429 123.316 119.914 -0.044 0.000 2.458 11 V HA -0.071 4.049 4.120 -0.000 0.000 0.287 11 V C 0.153 176.226 176.094 -0.033 0.000 1.009 11 V CA 0.445 62.724 62.300 -0.034 0.000 1.091 11 V CB -0.281 31.533 31.823 -0.015 0.000 0.960 11 V HN 0.471 nan 8.190 nan 0.000 0.476 12 N N 1.015 119.683 118.700 -0.053 0.000 2.984 12 N HA -0.180 4.560 4.740 -0.000 0.000 0.227 12 N C 0.063 175.501 175.510 -0.120 0.000 0.903 12 N CA 1.467 54.478 53.050 -0.065 0.000 0.995 12 N CB -0.892 37.575 38.487 -0.032 0.000 1.065 12 N HN 0.906 nan 8.380 nan 0.000 0.585 13 M N 0.555 120.053 119.600 -0.171 0.000 2.235 13 M HA 0.303 4.783 4.480 -0.000 0.000 0.351 13 M C 0.349 176.496 176.300 -0.255 0.000 1.178 13 M CA -0.234 54.864 55.300 -0.336 0.000 1.143 13 M CB 0.760 32.947 32.600 -0.689 0.000 1.530 13 M HN -0.032 nan 8.290 nan 0.000 0.461 14 H N 2.958 121.931 119.070 -0.160 0.000 3.092 14 H HA -0.026 4.530 4.556 -0.000 0.000 0.332 14 H C 0.853 176.102 175.328 -0.131 0.000 1.029 14 H CA 0.890 56.877 56.048 -0.101 0.000 1.376 14 H CB 0.610 30.339 29.762 -0.054 0.000 1.329 14 H HN 0.854 nan 8.280 nan 0.000 0.598 15 T N 1.680 116.270 114.554 0.061 0.000 2.746 15 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 15 T C 1.494 176.176 174.700 -0.029 0.000 1.039 15 T CA 1.500 63.594 62.100 -0.010 0.000 1.142 15 T CB -0.077 68.788 68.868 -0.004 0.000 0.866 15 T HN 0.705 nan 8.240 nan 0.000 0.444 16 D N 1.306 121.695 120.400 -0.019 0.000 2.219 16 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 16 D C 1.897 178.171 176.300 -0.044 0.000 0.970 16 D CA 0.702 54.679 54.000 -0.038 0.000 0.851 16 D CB -0.637 40.133 40.800 -0.049 0.000 0.943 16 D HN 0.407 nan 8.370 nan 0.000 0.488 17 I N -0.063 120.482 120.570 -0.041 0.000 2.500 17 I HA -0.166 4.004 4.170 -0.000 0.000 0.252 17 I C 2.734 178.767 176.117 -0.140 0.000 1.142 17 I CA 0.677 61.930 61.300 -0.078 0.000 1.451 17 I CB -0.282 37.654 38.000 -0.107 0.000 1.093 17 I HN 0.040 nan 8.210 nan 0.000 0.430 18 Q N 0.841 120.549 119.800 -0.155 0.000 2.123 18 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 18 Q C 1.520 177.447 176.000 -0.121 0.000 0.966 18 Q CA 1.431 57.136 55.803 -0.164 0.000 0.845 18 Q CB 0.202 28.849 28.738 -0.151 0.000 0.907 18 Q HN 0.406 nan 8.270 nan 0.000 0.439 19 D N -0.492 119.856 120.400 -0.087 0.000 2.178 19 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 19 D C 1.674 177.931 176.300 -0.070 0.000 0.974 19 D CA 1.317 55.277 54.000 -0.068 0.000 0.841 19 D CB -0.184 40.588 40.800 -0.046 0.000 0.953 19 D HN 0.223 nan 8.370 nan 0.000 0.478 20 T N 0.980 115.493 114.554 -0.069 0.000 2.777 20 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 20 T C 2.202 176.861 174.700 -0.068 0.000 1.040 20 T CA 0.488 62.554 62.100 -0.056 0.000 1.141 20 T CB -0.209 68.633 68.868 -0.044 0.000 0.868 20 T HN 0.127 nan 8.240 nan 0.000 0.444 21 L N 0.673 121.838 121.223 -0.098 0.000 2.046 21 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 21 L C 2.733 179.491 176.870 -0.188 0.000 1.077 21 L CA 1.481 56.250 54.840 -0.119 0.000 0.747 21 L CB -0.542 41.436 42.059 -0.135 0.000 0.896 21 L HN 0.344 nan 8.230 nan 0.000 0.432 22 E N -0.288 119.774 120.200 -0.230 0.000 2.110 22 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 22 E C 2.248 178.748 176.600 -0.167 0.000 0.988 22 E CA 1.178 57.370 56.400 -0.347 0.000 0.804 22 E CB -0.099 29.486 29.700 -0.192 0.000 0.745 22 E HN 0.504 nan 8.360 nan 0.000 0.458 23 M N 0.180 119.734 119.600 -0.076 0.000 2.374 23 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 23 M C 1.426 177.734 176.300 0.015 0.000 1.067 23 M CA 0.940 56.231 55.300 -0.014 0.000 1.103 23 M CB 0.143 32.736 32.600 -0.013 0.000 1.402 23 M HN 0.074 nan 8.290 nan 0.000 0.444 24 L N 0.570 121.785 121.223 -0.013 0.000 2.688 24 L HA 0.119 4.459 4.340 -0.000 0.000 0.234 24 L C 0.100 176.964 176.870 -0.010 0.000 1.192 24 L CA -0.260 54.593 54.840 0.021 0.000 0.984 24 L CB -0.521 41.545 42.059 0.012 0.000 1.232 24 L HN 0.401 nan 8.230 nan 0.000 0.465 25 N N 1.103 119.785 118.700 -0.030 0.000 2.714 25 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 25 N C -0.055 175.444 175.510 -0.018 0.000 1.117 25 N CA 1.008 54.072 53.050 0.023 0.000 0.719 25 N CB -1.148 37.396 38.487 0.095 0.000 1.081 25 N HN 0.494 nan 8.380 nan 0.000 0.557 26 I N -0.512 119.933 120.570 -0.208 0.000 2.362 26 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 26 I C 0.190 176.092 176.117 -0.358 0.000 0.994 26 I CA -0.519 60.723 61.300 -0.097 0.000 1.158 26 I CB 0.787 38.772 38.000 -0.025 0.000 1.315 26 I HN -0.011 nan 8.210 nan 0.000 0.451 27 H N 5.470 124.537 119.070 -0.005 0.000 3.058 27 H HA 0.442 4.998 4.556 -0.000 0.000 0.266 27 H C -0.708 174.225 175.328 -0.658 0.000 1.135 27 H CA -0.248 55.638 56.048 -0.269 0.000 1.174 27 H CB 0.315 29.916 29.762 -0.268 0.000 1.581 27 H HN 0.542 nan 8.280 nan 0.000 0.553 28 H N -0.857 118.077 119.070 -0.227 0.000 3.008 28 H HA 0.265 4.821 4.556 -0.000 0.000 0.354 28 H C -0.489 174.661 175.328 -0.298 0.000 1.252 28 H CA -0.940 54.861 56.048 -0.412 0.000 1.117 28 H CB 1.797 31.023 29.762 -0.894 0.000 1.857 28 H HN -0.132 nan 8.280 nan 0.000 0.547 29 V N 2.121 122.010 119.914 -0.042 0.000 2.811 29 V HA -0.077 4.043 4.120 -0.000 0.000 0.302 29 V C 0.691 176.819 176.094 0.058 0.000 1.063 29 V CA 0.250 62.562 62.300 0.019 0.000 1.088 29 V CB 0.379 32.224 31.823 0.038 0.000 0.982 29 V HN 0.896 nan 8.190 nan 0.000 0.485 30 N N 0.496 119.264 118.700 0.114 0.000 2.936 30 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 30 N C 0.144 175.810 175.510 0.260 0.000 0.930 30 N CA 1.212 54.358 53.050 0.160 0.000 0.966 30 N CB -1.489 37.081 38.487 0.138 0.000 1.090 30 N HN 0.907 nan 8.380 nan 0.000 0.592 31 H N -0.429 118.687 119.070 0.077 0.000 2.548 31 H HA 0.422 4.978 4.556 -0.000 0.000 0.331 31 H C 0.110 175.466 175.328 0.047 0.000 1.093 31 H CA -0.167 55.924 56.048 0.072 0.000 1.367 31 H CB 1.386 31.218 29.762 0.116 0.000 1.455 31 H HN 0.267 nan 8.280 nan 0.000 0.519 32 C N 3.546 122.907 119.300 0.101 0.000 2.456 32 C HA 0.549 5.009 4.460 -0.000 0.000 0.325 32 C C 0.192 175.196 174.990 0.023 0.000 1.217 32 C CA -0.105 58.943 59.018 0.051 0.000 1.687 32 C CB 1.315 29.070 27.740 0.025 0.000 2.270 32 C HN 0.844 nan 8.230 nan 0.000 0.499 33 T N 4.317 118.880 114.554 0.016 0.000 2.906 33 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 33 T C -1.456 173.230 174.700 -0.024 0.000 1.075 33 T CA -0.450 61.646 62.100 -0.006 0.000 1.005 33 T CB 1.000 69.866 68.868 -0.004 0.000 1.136 33 T HN 0.675 nan 8.240 nan 0.000 0.498 34 L N 3.492 124.684 121.223 -0.051 0.000 2.298 34 L HA 0.734 5.074 4.340 -0.000 0.000 0.284 34 L C -0.333 176.447 176.870 -0.150 0.000 1.013 34 L CA -1.048 53.749 54.840 -0.072 0.000 0.824 34 L CB 1.603 43.621 42.059 -0.068 0.000 1.221 34 L HN 0.352 nan 8.230 nan 0.000 0.418 35 V N 5.803 125.606 119.914 -0.184 0.000 2.495 35 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 35 V C -2.325 173.531 176.094 -0.396 0.000 1.031 35 V CA -2.179 59.879 62.300 -0.404 0.000 0.871 35 V CB 2.428 34.008 31.823 -0.405 0.000 0.988 35 V HN 0.462 nan 8.190 nan 0.000 0.432 36 P HA 0.199 nan 4.420 nan 0.000 0.269 36 P C -0.918 176.247 177.300 -0.226 0.000 1.215 36 P CA 0.020 62.944 63.100 -0.293 0.000 0.780 36 P CB 0.364 31.948 31.700 -0.194 0.000 0.898 37 E N 1.121 121.214 120.200 -0.178 0.000 1.936 37 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 37 E C -0.398 176.191 176.600 -0.018 0.000 1.076 37 E CA -0.055 56.258 56.400 -0.145 0.000 0.870 37 E CB 0.086 29.634 29.700 -0.253 0.000 1.093 37 E HN 0.387 nan 8.360 nan 0.000 0.411 38 T N 0.910 115.512 114.554 0.080 0.000 2.907 38 T HA 0.116 4.466 4.350 -0.000 0.000 0.290 38 T C 0.579 175.321 174.700 0.071 0.000 1.066 38 T CA -0.836 61.319 62.100 0.092 0.000 1.012 38 T CB 1.562 70.525 68.868 0.158 0.000 1.184 38 T HN 0.208 nan 8.240 nan 0.000 0.522 39 D N 0.903 121.322 120.400 0.032 0.000 2.117 39 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 39 D C 2.167 178.463 176.300 -0.007 0.000 0.987 39 D CA 1.316 55.325 54.000 0.014 0.000 0.829 39 D CB -0.288 40.513 40.800 0.001 0.000 0.961 39 D HN 0.568 nan 8.370 nan 0.000 0.460 40 A N 0.356 123.147 122.820 -0.049 0.000 1.858 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 40 A C 2.114 179.620 177.584 -0.130 0.000 1.190 40 A CA 1.162 53.119 52.037 -0.133 0.000 0.617 40 A CB -1.269 17.584 19.000 -0.246 0.000 0.827 40 A HN 0.275 nan 8.150 nan 0.000 0.443 41 Y N -0.716 119.563 120.300 -0.035 0.000 2.333 41 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 41 Y C 2.636 178.504 175.900 -0.055 0.000 1.144 41 Y CA 1.471 59.543 58.100 -0.046 0.000 1.228 41 Y CB -0.121 38.310 38.460 -0.049 0.000 0.985 41 Y HN 0.265 nan 8.280 nan 0.000 0.542 42 R N 0.123 120.687 120.500 0.106 0.000 2.081 42 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 42 R C 2.515 178.826 176.300 0.017 0.000 1.131 42 R CA 1.316 57.449 56.100 0.055 0.000 0.960 42 R CB -0.706 29.626 30.300 0.054 0.000 0.856 42 R HN 0.423 nan 8.270 nan 0.000 0.436 43 G N 0.611 109.415 108.800 0.007 0.000 2.418 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 43 G C 1.435 176.326 174.900 -0.015 0.000 1.158 43 G CA 0.810 45.906 45.100 -0.007 0.000 0.771 43 G HN 0.226 nan 8.290 nan 0.000 0.545 44 M N 0.555 120.147 119.600 -0.013 0.000 2.067 44 M HA -0.096 4.383 4.480 -0.000 0.000 0.260 44 M C 2.863 179.137 176.300 -0.043 0.000 1.069 44 M CA 1.845 57.136 55.300 -0.014 0.000 1.117 44 M CB -0.568 32.045 32.600 0.021 0.000 1.334 44 M HN 0.236 nan 8.290 nan 0.000 0.407 45 V N -1.758 118.101 119.914 -0.093 0.000 2.427 45 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 45 V C 2.396 178.358 176.094 -0.219 0.000 1.051 45 V CA 1.664 63.811 62.300 -0.255 0.000 1.048 45 V CB -1.857 29.660 31.823 -0.510 0.000 0.666 45 V HN 0.410 nan 8.190 nan 0.000 0.456 46 A N 0.364 123.117 122.820 -0.111 0.000 2.019 46 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 46 A C 2.402 179.996 177.584 0.017 0.000 1.164 46 A CA 2.082 54.107 52.037 -0.020 0.000 0.644 46 A CB -0.544 18.465 19.000 0.015 0.000 0.805 46 A HN 0.649 nan 8.150 nan 0.000 0.449 47 K N -0.535 119.870 120.400 0.008 0.000 2.116 47 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 47 K C 0.908 177.564 176.600 0.093 0.000 1.052 47 K CA 1.212 57.524 56.287 0.042 0.000 0.952 47 K CB 0.046 32.557 32.500 0.017 0.000 0.729 47 K HN 0.232 nan 8.250 nan 0.000 0.446 48 V N 2.270 122.225 119.914 0.069 0.000 3.596 48 V HA -0.059 4.061 4.120 -0.000 0.000 0.289 48 V C 1.607 177.815 176.094 0.189 0.000 1.336 48 V CA 0.224 62.615 62.300 0.152 0.000 1.137 48 V CB -0.276 31.584 31.823 0.061 0.000 0.966 48 V HN 0.427 nan 8.190 nan 0.000 0.428 49 N N 1.958 120.730 118.700 0.119 0.000 2.133 49 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 49 N C 1.101 176.680 175.510 0.115 0.000 1.012 49 N CA 2.007 55.145 53.050 0.146 0.000 0.871 49 N CB 0.078 38.649 38.487 0.139 0.000 1.011 49 N HN 0.537 nan 8.380 nan 0.000 0.435 50 D N -1.290 119.121 120.400 0.019 0.000 2.339 50 D HA -0.001 4.638 4.640 -0.000 0.000 0.217 50 D C 0.116 176.052 176.300 -0.608 0.000 1.050 50 D CA 0.238 54.061 54.000 -0.296 0.000 0.856 50 D CB -0.027 40.501 40.800 -0.453 0.000 0.922 50 D HN 0.358 nan 8.370 nan 0.000 0.518 51 F N 0.150 120.116 119.950 0.028 0.000 2.772 51 F HA 0.229 4.756 4.527 -0.000 0.000 0.316 51 F C 0.296 176.108 175.800 0.020 0.000 1.114 51 F CA -0.391 57.616 58.000 0.011 0.000 1.191 51 F CB 0.995 39.994 39.000 -0.002 0.000 1.065 51 F HN -0.285 nan 8.300 nan 0.000 0.534 52 V N -0.198 119.815 119.914 0.165 0.000 3.165 52 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 52 V C -1.444 174.739 176.094 0.149 0.000 1.267 52 V CA -0.960 61.429 62.300 0.148 0.000 1.067 52 V CB 2.227 34.145 31.823 0.158 0.000 1.082 52 V HN -0.051 nan 8.190 nan 0.000 0.451 53 A N 2.307 125.193 122.820 0.111 0.000 2.359 53 A HA 0.949 5.269 4.320 -0.000 0.000 0.303 53 A C -1.215 176.379 177.584 0.017 0.000 1.066 53 A CA -0.346 51.673 52.037 -0.030 0.000 0.730 53 A CB 1.156 20.015 19.000 -0.234 0.000 1.211 53 A HN 1.604 nan 8.150 nan 0.000 0.439 54 F N 0.314 120.135 119.950 -0.215 0.000 2.662 54 F HA 0.956 5.483 4.527 -0.000 0.000 0.312 54 F C 0.061 175.721 175.800 -0.233 0.000 1.113 54 F CA -0.266 57.620 58.000 -0.189 0.000 0.951 54 F CB 1.309 40.243 39.000 -0.111 0.000 1.344 54 F HN 1.350 nan 8.300 nan 0.000 0.462 55 G N 0.500 109.185 108.800 -0.192 0.000 2.313 55 G HA2 0.350 4.310 3.960 -0.000 0.000 0.296 55 G HA3 0.350 4.310 3.960 -0.000 0.000 0.296 55 G C -2.417 172.471 174.900 -0.020 0.000 1.356 55 G CA -0.935 43.975 45.100 -0.317 0.000 0.833 55 G HN 1.043 nan 8.290 nan 0.000 0.552 56 E N 1.173 121.425 120.200 0.087 0.000 2.167 56 E HA 0.540 4.890 4.350 -0.000 0.000 0.284 56 E C -2.161 174.476 176.600 0.062 0.000 1.016 56 E CA -1.900 54.602 56.400 0.170 0.000 0.817 56 E CB 1.804 31.623 29.700 0.199 0.000 1.080 56 E HN 0.262 nan 8.360 nan 0.000 0.397 57 P HA 0.071 nan 4.420 nan 0.000 0.281 57 P C -0.685 176.628 177.300 0.022 0.000 1.264 57 P CA -0.566 62.547 63.100 0.021 0.000 0.824 57 P CB 1.321 33.027 31.700 0.011 0.000 1.092 58 S N 0.177 115.889 115.700 0.020 0.000 2.585 58 S HA 0.030 4.500 4.470 -0.000 0.000 0.273 58 S C 1.480 176.095 174.600 0.026 0.000 1.339 58 S CA -0.170 58.045 58.200 0.025 0.000 1.028 58 S CB 0.718 63.932 63.200 0.023 0.000 0.906 58 S HN 0.542 nan 8.310 nan 0.000 0.528 59 Q N 1.240 121.063 119.800 0.039 0.000 2.112 59 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 59 Q C 1.768 177.789 176.000 0.035 0.000 0.987 59 Q CA 2.423 58.255 55.803 0.049 0.000 0.858 59 Q CB -0.371 28.418 28.738 0.084 0.000 0.905 59 Q HN 0.887 nan 8.270 nan 0.000 0.420 60 E N -0.611 119.607 120.200 0.030 0.000 2.051 60 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 60 E C 2.139 178.747 176.600 0.014 0.000 0.991 60 E CA 1.683 58.096 56.400 0.021 0.000 0.799 60 E CB -0.273 29.438 29.700 0.018 0.000 0.748 60 E HN 0.426 nan 8.360 nan 0.000 0.449 61 T N 2.111 116.672 114.554 0.012 0.000 2.684 61 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 61 T C 1.875 176.577 174.700 0.002 0.000 1.036 61 T CA 1.057 63.161 62.100 0.006 0.000 1.148 61 T CB -0.326 68.546 68.868 0.006 0.000 0.863 61 T HN 0.024 nan 8.240 nan 0.000 0.436 62 L N 1.319 122.544 121.223 0.003 0.000 2.127 62 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 62 L C 2.225 179.091 176.870 -0.006 0.000 1.089 62 L CA 1.755 56.592 54.840 -0.005 0.000 0.757 62 L CB -0.676 41.378 42.059 -0.008 0.000 0.899 62 L HN 0.280 nan 8.230 nan 0.000 0.434 63 E N -1.409 118.793 120.200 0.003 0.000 2.106 63 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 63 E C 1.916 178.516 176.600 0.000 0.000 0.984 63 E CA 1.621 58.025 56.400 0.006 0.000 0.806 63 E CB -0.054 29.656 29.700 0.016 0.000 0.750 63 E HN 0.536 nan 8.360 nan 0.000 0.458 64 T N 0.425 114.978 114.554 -0.001 0.000 2.737 64 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 64 T C 2.030 176.722 174.700 -0.014 0.000 1.038 64 T CA 0.930 63.026 62.100 -0.006 0.000 1.144 64 T CB -0.154 68.711 68.868 -0.005 0.000 0.866 64 T HN -0.021 nan 8.240 nan 0.000 0.434 65 V N 1.439 121.345 119.914 -0.014 0.000 2.343 65 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 65 V C 2.470 178.545 176.094 -0.032 0.000 1.051 65 V CA 1.361 63.649 62.300 -0.021 0.000 1.036 65 V CB -0.611 31.202 31.823 -0.017 0.000 0.654 65 V HN 0.425 nan 8.190 nan 0.000 0.451 66 L N -0.149 121.055 121.223 -0.031 0.000 2.046 66 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 66 L C 2.737 179.578 176.870 -0.048 0.000 1.077 66 L CA 1.596 56.410 54.840 -0.043 0.000 0.747 66 L CB -0.776 41.264 42.059 -0.030 0.000 0.896 66 L HN 0.370 nan 8.230 nan 0.000 0.432 67 A N -1.013 121.790 122.820 -0.029 0.000 1.883 67 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 67 A C 2.421 179.981 177.584 -0.041 0.000 1.186 67 A CA 2.565 54.587 52.037 -0.025 0.000 0.624 67 A CB -0.910 18.085 19.000 -0.009 0.000 0.822 67 A HN 0.376 nan 8.150 nan 0.000 0.444 68 T N -2.464 112.067 114.554 -0.039 0.000 3.043 68 T HA 0.026 4.376 4.350 -0.000 0.000 0.263 68 T C 1.601 176.270 174.700 -0.053 0.000 1.094 68 T CA 1.037 63.112 62.100 -0.042 0.000 1.127 68 T CB -0.136 68.711 68.868 -0.035 0.000 0.905 68 T HN 0.363 nan 8.240 nan 0.000 0.490 69 R N 0.091 120.553 120.500 -0.063 0.000 2.521 69 R HA 0.479 4.819 4.340 -0.000 0.000 0.289 69 R C 0.619 176.854 176.300 -0.109 0.000 0.936 69 R CA 0.052 56.106 56.100 -0.076 0.000 1.089 69 R CB -0.114 30.150 30.300 -0.060 0.000 1.348 69 R HN 0.315 nan 8.270 nan 0.000 0.536 70 A N 1.853 124.599 122.820 -0.123 0.000 2.445 70 A HA 0.269 4.589 4.320 -0.000 0.000 0.242 70 A C -0.131 177.315 177.584 -0.230 0.000 1.075 70 A CA 0.362 52.302 52.037 -0.162 0.000 0.777 70 A CB 0.407 19.309 19.000 -0.163 0.000 1.013 70 A HN 0.154 nan 8.150 nan 0.000 0.493 71 E N 1.479 121.533 120.200 -0.244 0.000 2.393 71 E HA 0.434 4.784 4.350 -0.000 0.000 0.273 71 E C -2.813 173.598 176.600 -0.316 0.000 0.918 71 E CA -2.002 54.231 56.400 -0.278 0.000 0.773 71 E CB 1.896 31.490 29.700 -0.177 0.000 1.275 71 E HN 0.405 nan 8.360 nan 0.000 0.451 72 P HA 0.025 nan 4.420 nan 0.000 0.274 72 P C 0.450 177.705 177.300 -0.075 0.000 1.246 72 P CA -0.422 62.549 63.100 -0.215 0.000 0.795 72 P CB 0.616 32.245 31.700 -0.119 0.000 1.006 73 L N 0.174 121.401 121.223 0.007 0.000 2.127 73 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 73 L C 0.620 177.493 176.870 0.005 0.000 1.089 73 L CA 2.042 56.892 54.840 0.016 0.000 0.757 73 L CB -0.609 41.479 42.059 0.048 0.000 0.899 73 L HN 0.420 nan 8.230 nan 0.000 0.434 74 E N -2.175 118.030 120.200 0.009 0.000 2.366 74 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 74 E C -0.278 176.323 176.600 0.002 0.000 0.923 74 E CA -0.210 56.193 56.400 0.005 0.000 0.761 74 E CB 1.742 31.452 29.700 0.017 0.000 1.231 74 E HN 0.053 nan 8.360 nan 0.000 0.443 75 G N 1.794 110.591 108.800 -0.005 0.000 2.746 75 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 75 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 75 G C -0.298 174.587 174.900 -0.026 0.000 1.350 75 G CA -0.194 44.904 45.100 -0.003 0.000 0.837 75 G HN 0.669 nan 8.290 nan 0.000 0.564 76 D N 0.493 120.882 120.400 -0.018 0.000 2.388 76 D HA 0.400 5.040 4.640 -0.000 0.000 0.221 76 D C 1.535 177.812 176.300 -0.039 0.000 1.133 76 D CA 0.744 54.723 54.000 -0.036 0.000 0.831 76 D CB -0.111 40.676 40.800 -0.021 0.000 0.962 76 D HN 1.004 nan 8.370 nan 0.000 0.502 77 A N 1.187 123.996 122.820 -0.018 0.000 2.545 77 A HA -0.004 4.316 4.320 -0.000 0.000 0.253 77 A C 0.426 177.940 177.584 -0.116 0.000 1.074 77 A CA -0.021 52.026 52.037 0.018 0.000 0.760 77 A CB 0.138 19.236 19.000 0.164 0.000 1.005 77 A HN 0.143 nan 8.150 nan 0.000 0.506 78 D N 1.744 122.108 120.400 -0.060 0.000 2.423 78 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 78 D C -0.385 175.784 176.300 -0.219 0.000 1.142 78 D CA 0.344 54.276 54.000 -0.113 0.000 0.884 78 D CB 0.804 41.588 40.800 -0.027 0.000 1.199 78 D HN 0.176 nan 8.370 nan 0.000 0.438 79 V N 4.109 123.849 119.914 -0.291 0.000 2.347 79 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 79 V C -0.238 175.831 176.094 -0.041 0.000 1.021 79 V CA -0.489 61.608 62.300 -0.340 0.000 0.847 79 V CB 1.251 32.749 31.823 -0.542 0.000 0.990 79 V HN 0.679 nan 8.190 nan 0.000 0.444 80 D N 1.842 122.329 120.400 0.145 0.000 2.652 80 D HA 0.315 4.955 4.640 -0.000 0.000 0.285 80 D C 0.459 176.884 176.300 0.209 0.000 1.173 80 D CA -0.723 53.360 54.000 0.138 0.000 0.981 80 D CB 0.751 41.619 40.800 0.113 0.000 1.440 80 D HN 0.163 nan 8.370 nan 0.000 0.485 81 D N -0.022 120.464 120.400 0.144 0.000 2.133 81 D HA -0.242 4.398 4.640 -0.000 0.000 0.192 81 D C 1.417 177.807 176.300 0.150 0.000 1.001 81 D CA 1.673 55.755 54.000 0.138 0.000 0.844 81 D CB 0.057 40.911 40.800 0.090 0.000 0.944 81 D HN 0.716 nan 8.370 nan 0.000 0.447 82 E N -0.446 119.836 120.200 0.136 0.000 2.085 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 82 E C 2.114 178.795 176.600 0.135 0.000 0.994 82 E CA 1.020 57.483 56.400 0.105 0.000 0.801 82 E CB -0.200 29.555 29.700 0.093 0.000 0.743 82 E HN 0.386 nan 8.360 nan 0.000 0.453 83 W N 0.485 121.837 121.300 0.086 0.000 2.378 83 W HA -0.212 4.448 4.660 -0.000 0.000 0.313 83 W C 2.057 178.687 176.519 0.185 0.000 1.197 83 W CA 1.757 59.206 57.345 0.173 0.000 1.304 83 W CB -0.386 29.163 29.460 0.147 0.000 1.148 83 W HN -0.086 nan 8.180 nan 0.000 0.494 84 V N 1.557 121.812 119.914 0.569 0.000 2.252 84 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 84 V C 2.483 178.662 176.094 0.141 0.000 1.056 84 V CA 2.492 65.060 62.300 0.447 0.000 1.022 84 V CB -1.997 30.039 31.823 0.356 0.000 0.641 84 V HN 0.368 nan 8.190 nan 0.000 0.445 85 A N -0.310 122.562 122.820 0.087 0.000 1.908 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 85 A C 2.084 179.594 177.584 -0.123 0.000 1.181 85 A CA 2.014 54.053 52.037 0.003 0.000 0.627 85 A CB -0.484 18.522 19.000 0.009 0.000 0.818 85 A HN 0.687 nan 8.150 nan 0.000 0.445 86 E N -1.774 118.279 120.200 -0.245 0.000 2.489 86 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 86 E C 0.634 176.750 176.600 -0.807 0.000 1.057 86 E CA 0.320 56.437 56.400 -0.472 0.000 0.866 86 E CB 0.076 29.465 29.700 -0.518 0.000 0.916 86 E HN 0.729 nan 8.360 nan 0.000 0.500 87 H N -1.332 117.442 119.070 -0.494 0.000 3.622 87 H HA 0.228 4.784 4.556 -0.000 0.000 0.259 87 H C 0.281 175.434 175.328 -0.292 0.000 1.145 87 H CA 0.312 56.005 56.048 -0.592 0.000 1.178 87 H CB 1.269 30.167 29.762 -1.439 0.000 1.542 87 H HN -0.055 nan 8.280 nan 0.000 0.586 88 T N 0.387 114.919 114.554 -0.038 0.000 2.883 88 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 88 T C 0.330 175.035 174.700 0.008 0.000 1.041 88 T CA -0.638 61.528 62.100 0.110 0.000 1.007 88 T CB 1.887 70.954 68.868 0.333 0.000 1.220 88 T HN -0.033 nan 8.240 nan 0.000 0.552 89 D N 0.606 120.957 120.400 -0.082 0.000 2.400 89 D HA 0.189 4.829 4.640 -0.000 0.000 0.243 89 D C -0.587 175.194 176.300 -0.866 0.000 1.184 89 D CA 0.561 54.297 54.000 -0.440 0.000 0.853 89 D CB -0.215 40.271 40.800 -0.524 0.000 0.944 89 D HN 0.382 nan 8.370 nan 0.000 0.501 90 Y N -0.563 119.763 120.300 0.044 0.000 2.634 90 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 90 Y C 1.136 177.058 175.900 0.037 0.000 1.058 90 Y CA -1.153 56.978 58.100 0.052 0.000 1.081 90 Y CB 1.207 39.716 38.460 0.082 0.000 1.295 90 Y HN -0.332 nan 8.280 nan 0.000 0.487 91 D N -0.194 120.315 120.400 0.182 0.000 2.301 91 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 91 D C -0.244 176.124 176.300 0.114 0.000 0.979 91 D CA 1.197 55.258 54.000 0.102 0.000 0.874 91 D CB 0.271 41.112 40.800 0.068 0.000 0.968 91 D HN 0.674 nan 8.370 nan 0.000 0.510 92 D N -1.350 119.142 120.400 0.153 0.000 2.713 92 D HA 0.072 4.712 4.640 -0.000 0.000 0.306 92 D C 1.001 177.381 176.300 0.134 0.000 1.299 92 D CA -0.663 53.416 54.000 0.131 0.000 0.823 92 D CB 0.457 41.310 40.800 0.089 0.000 1.353 92 D HN -0.167 nan 8.370 nan 0.000 0.447 93 I N 0.303 120.937 120.570 0.105 0.000 2.248 93 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 93 I C 2.182 178.327 176.117 0.046 0.000 1.107 93 I CA 1.593 62.937 61.300 0.074 0.000 1.373 93 I CB -0.405 37.628 38.000 0.055 0.000 1.055 93 I HN 0.291 nan 8.210 nan 0.000 0.418 94 S N 0.858 116.592 115.700 0.056 0.000 2.359 94 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 94 S C 2.167 176.811 174.600 0.074 0.000 1.035 94 S CA 1.479 59.713 58.200 0.057 0.000 1.018 94 S CB -0.827 62.402 63.200 0.048 0.000 0.876 94 S HN 0.662 nan 8.310 nan 0.000 0.448 95 G N 1.466 110.323 108.800 0.095 0.000 2.442 95 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 95 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 95 G C 1.382 176.205 174.900 -0.129 0.000 1.141 95 G CA 0.925 46.116 45.100 0.151 0.000 0.763 95 G HN 0.398 nan 8.290 nan 0.000 0.554 96 L N 1.297 122.373 121.223 -0.245 0.000 2.023 96 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 96 L C 3.124 179.827 176.870 -0.278 0.000 1.073 96 L CA 2.120 56.655 54.840 -0.508 0.000 0.745 96 L CB -1.005 40.940 42.059 -0.190 0.000 0.900 96 L HN 0.226 nan 8.230 nan 0.000 0.435 97 A N -0.710 122.049 122.820 -0.101 0.000 1.903 97 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 97 A C 2.328 179.889 177.584 -0.038 0.000 1.191 97 A CA 2.348 54.356 52.037 -0.048 0.000 0.638 97 A CB -1.393 17.613 19.000 0.009 0.000 0.823 97 A HN 0.575 nan 8.150 nan 0.000 0.451 98 F N 0.776 120.662 119.950 -0.106 0.000 2.102 98 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 98 F C 2.535 178.286 175.800 -0.083 0.000 1.105 98 F CA 1.294 59.253 58.000 -0.068 0.000 1.239 98 F CB -0.506 38.476 39.000 -0.029 0.000 0.991 98 F HN 0.244 nan 8.300 nan 0.000 0.474 99 A N 0.473 123.190 122.820 -0.172 0.000 1.972 99 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 99 A C 2.285 179.727 177.584 -0.237 0.000 1.169 99 A CA 1.701 53.610 52.037 -0.213 0.000 0.635 99 A CB -1.057 17.784 19.000 -0.264 0.000 0.810 99 A HN 0.506 nan 8.150 nan 0.000 0.446 100 L N -0.839 120.246 121.223 -0.230 0.000 1.988 100 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 100 L C 2.528 179.287 176.870 -0.184 0.000 1.071 100 L CA 1.087 55.826 54.840 -0.169 0.000 0.744 100 L CB -0.682 41.296 42.059 -0.134 0.000 0.893 100 L HN 0.332 nan 8.230 nan 0.000 0.433 101 L N -0.010 121.090 121.223 -0.206 0.000 2.129 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 101 L C 2.448 179.161 176.870 -0.261 0.000 1.087 101 L CA 1.599 56.318 54.840 -0.201 0.000 0.757 101 L CB -0.538 41.413 42.059 -0.179 0.000 0.896 101 L HN 0.418 nan 8.230 nan 0.000 0.434 102 S N -1.732 113.732 115.700 -0.394 0.000 2.605 102 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 102 S C 0.495 174.971 174.600 -0.207 0.000 0.958 102 S CA -0.323 57.659 58.200 -0.364 0.000 0.919 102 S CB -0.086 62.745 63.200 -0.616 0.000 0.780 102 S HN 0.440 nan 8.310 nan 0.000 0.507 103 E N 0.180 120.277 120.200 -0.172 0.000 2.252 103 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 103 E C 0.312 176.876 176.600 -0.061 0.000 1.253 103 E CA 0.625 56.961 56.400 -0.107 0.000 0.705 103 E CB -1.262 28.383 29.700 -0.092 0.000 1.172 103 E HN 0.562 nan 8.360 nan 0.000 0.369 104 E N -0.452 119.718 120.200 -0.049 0.000 2.431 104 E HA 0.139 4.489 4.350 -0.000 0.000 0.200 104 E C 0.309 176.943 176.600 0.056 0.000 0.995 104 E CA 0.921 57.332 56.400 0.018 0.000 0.915 104 E CB 0.942 30.677 29.700 0.059 0.000 0.930 104 E HN 0.227 nan 8.360 nan 0.000 0.496 105 T N -1.773 112.800 114.554 0.033 0.000 2.711 105 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 105 T C -1.433 173.276 174.700 0.015 0.000 1.373 105 T CA -0.168 61.968 62.100 0.060 0.000 1.000 105 T CB 1.006 69.961 68.868 0.145 0.000 1.483 105 T HN 0.072 nan 8.240 nan 0.000 0.499 106 T N 0.035 114.609 114.554 0.034 0.000 2.901 106 T HA 0.587 4.937 4.350 -0.000 0.000 0.293 106 T C 1.393 176.113 174.700 0.033 0.000 1.084 106 T CA -0.885 61.222 62.100 0.011 0.000 1.008 106 T CB 1.053 69.931 68.868 0.017 0.000 1.170 106 T HN 0.434 nan 8.240 nan 0.000 0.509 107 L N 0.280 121.512 121.223 0.015 0.000 2.012 107 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 107 L C 3.126 180.030 176.870 0.057 0.000 1.073 107 L CA 1.621 56.478 54.840 0.029 0.000 0.748 107 L CB -0.524 41.535 42.059 -0.001 0.000 0.891 107 L HN 0.763 nan 8.230 nan 0.000 0.431 108 R N 0.279 120.808 120.500 0.048 0.000 2.091 108 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 108 R C 2.228 178.573 176.300 0.076 0.000 1.136 108 R CA 1.693 57.828 56.100 0.059 0.000 0.959 108 R CB -0.185 30.146 30.300 0.053 0.000 0.856 108 R HN 0.360 nan 8.270 nan 0.000 0.437 109 E N -0.328 119.919 120.200 0.077 0.000 2.160 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 109 E C 0.914 177.584 176.600 0.116 0.000 0.991 109 E CA 0.915 57.368 56.400 0.088 0.000 0.810 109 E CB 0.240 29.992 29.700 0.087 0.000 0.742 109 E HN 0.383 nan 8.360 nan 0.000 0.466 110 Q N -0.877 119.010 119.800 0.145 0.000 2.212 110 Q HA 0.127 4.467 4.340 -0.000 0.000 0.213 110 Q C 0.725 176.868 176.000 0.239 0.000 0.874 110 Q CA 0.505 56.428 55.803 0.201 0.000 0.965 110 Q CB 1.064 29.954 28.738 0.255 0.000 1.074 110 Q HN 0.386 nan 8.270 nan 0.000 0.473 111 G N 0.862 109.772 108.800 0.184 0.000 2.153 111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 111 G C -0.027 175.003 174.900 0.217 0.000 0.994 111 G CA 0.140 45.362 45.100 0.203 0.000 0.698 111 G HN 0.328 nan 8.290 nan 0.000 0.521 112 L N 0.507 121.815 121.223 0.142 0.000 2.331 112 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 112 L C 1.133 178.003 176.870 0.000 0.000 1.022 112 L CA -0.734 54.121 54.840 0.025 0.000 0.812 112 L CB 1.857 43.907 42.059 -0.014 0.000 1.257 112 L HN 0.206 nan 8.230 nan 0.000 0.435 113 S N 2.112 117.786 115.700 -0.043 0.000 2.549 113 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 113 S C -1.629 172.959 174.600 -0.020 0.000 1.314 113 S CA -0.889 57.295 58.200 -0.026 0.000 1.062 113 S CB 0.740 63.910 63.200 -0.051 0.000 0.865 113 S HN 0.391 nan 8.310 nan 0.000 0.498 114 P HA 0.043 nan 4.420 nan 0.000 0.226 114 P C -0.186 177.114 177.300 0.000 0.000 1.146 114 P CA 0.869 63.977 63.100 0.013 0.000 0.773 114 P CB 0.008 31.733 31.700 0.041 0.000 0.772 115 T N -0.052 114.494 114.554 -0.014 0.000 2.887 115 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 115 T C -0.355 174.281 174.700 -0.106 0.000 1.021 115 T CA -0.601 61.475 62.100 -0.040 0.000 1.000 115 T CB 1.375 70.236 68.868 -0.012 0.000 1.034 115 T HN -0.208 nan 8.240 nan 0.000 0.467 116 L N 3.027 124.185 121.223 -0.109 0.000 2.277 116 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 116 L C 0.533 177.290 176.870 -0.188 0.000 1.028 116 L CA -0.696 54.071 54.840 -0.121 0.000 0.835 116 L CB 0.763 42.782 42.059 -0.067 0.000 1.215 116 L HN 0.419 nan 8.230 nan 0.000 0.425 117 R N 4.608 124.939 120.500 -0.282 0.000 2.612 117 R HA 0.340 4.680 4.340 -0.000 0.000 0.273 117 R C -0.294 175.955 176.300 -0.084 0.000 1.376 117 R CA -0.283 55.591 56.100 -0.378 0.000 1.171 117 R CB 0.012 30.058 30.300 -0.423 0.000 1.151 117 R HN 0.544 nan 8.270 nan 0.000 0.560 118 L N 0.990 122.218 121.223 0.009 0.000 2.475 118 L HA 0.194 4.534 4.340 -0.000 0.000 0.250 118 L C 0.762 177.706 176.870 0.123 0.000 1.224 118 L CA -0.382 54.500 54.840 0.070 0.000 0.821 118 L CB 0.076 42.182 42.059 0.078 0.000 1.141 118 L HN 0.491 nan 8.230 nan 0.000 0.494 119 H N -0.034 119.052 119.070 0.026 0.000 2.496 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.342 119 H C -2.397 172.951 175.328 0.035 0.000 1.170 119 H CA -1.727 54.337 56.048 0.026 0.000 1.274 119 H CB 1.772 31.540 29.762 0.010 0.000 1.538 119 H HN 0.256 nan 8.280 nan 0.000 0.542 120 P HA -0.005 nan 4.420 nan 0.000 0.266 120 P C -2.592 174.812 177.300 0.174 0.000 1.193 120 P CA -0.787 62.315 63.100 0.002 0.000 0.770 120 P CB 0.092 31.712 31.700 -0.133 0.000 0.836 121 P HA 0.040 nan 4.420 nan 0.000 0.265 121 P C -0.474 176.876 177.300 0.083 0.000 1.222 121 P CA 0.294 63.458 63.100 0.107 0.000 0.767 121 P CB 0.407 32.173 31.700 0.110 0.000 0.801 122 R N 2.760 123.312 120.500 0.088 0.000 2.458 122 R HA 0.298 4.638 4.340 -0.000 0.000 0.303 122 R C 1.521 177.840 176.300 0.033 0.000 1.013 122 R CA 0.736 56.869 56.100 0.055 0.000 1.026 122 R CB -0.522 29.791 30.300 0.021 0.000 0.948 122 R HN 0.809 nan 8.270 nan 0.000 0.417 123 G N 1.455 110.268 108.800 0.021 0.000 2.176 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 123 G C 0.547 175.449 174.900 0.003 0.000 0.979 123 G CA -0.083 45.024 45.100 0.012 0.000 0.641 123 G HN 1.231 nan 8.290 nan 0.000 0.530 124 G N -0.503 108.289 108.800 -0.013 0.000 2.814 124 G HA2 0.256 4.216 3.960 -0.000 0.000 0.677 124 G HA3 0.256 4.216 3.960 -0.000 0.000 0.677 124 G C -0.093 174.808 174.900 0.001 0.000 1.429 124 G CA 0.474 45.532 45.100 -0.070 0.000 0.868 124 G HN 2.139 nan 8.290 nan 0.000 0.553 125 H N -1.159 117.934 119.070 0.038 0.000 2.748 125 H HA 0.632 5.188 4.556 -0.000 0.000 0.315 125 H C 0.035 175.387 175.328 0.039 0.000 1.429 125 H CA -0.194 55.880 56.048 0.044 0.000 1.444 125 H CB 1.425 31.220 29.762 0.054 0.000 1.827 125 H HN 0.332 nan 8.280 nan 0.000 0.754 126 D N -0.285 120.285 120.400 0.283 0.000 2.363 126 D HA 0.180 4.820 4.640 -0.000 0.000 0.226 126 D C 0.761 177.172 176.300 0.184 0.000 1.020 126 D CA 1.216 55.315 54.000 0.165 0.000 0.892 126 D CB -0.013 40.827 40.800 0.066 0.000 0.900 126 D HN 0.820 nan 8.370 nan 0.000 0.531 127 G N 0.100 109.112 108.800 0.354 0.000 2.674 127 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G C 0.214 175.123 174.900 0.016 0.000 1.195 127 G CA -0.372 44.867 45.100 0.231 0.000 0.776 127 G HN 0.286 nan 8.290 nan 0.000 0.654 128 V N -2.152 117.785 119.914 0.039 0.000 3.177 128 V HA 0.525 4.645 4.120 -0.000 0.000 0.342 128 V C 1.143 177.184 176.094 -0.089 0.000 1.379 128 V CA 0.805 63.068 62.300 -0.062 0.000 1.191 128 V CB 0.071 31.881 31.823 -0.023 0.000 1.167 128 V HN 0.638 nan 8.190 nan 0.000 0.471 129 K N -0.093 120.249 120.400 -0.098 0.000 2.374 129 K HA 0.385 4.705 4.320 -0.000 0.000 0.202 129 K C -0.349 175.929 176.600 -0.537 0.000 1.040 129 K CA -0.150 55.972 56.287 -0.274 0.000 1.085 129 K CB 0.407 32.748 32.500 -0.267 0.000 0.873 129 K HN 0.579 nan 8.250 nan 0.000 0.539 130 H N -0.037 118.998 119.070 -0.059 0.000 2.996 130 H HA 0.234 4.790 4.556 -0.000 0.000 0.368 130 H C -2.750 172.534 175.328 -0.074 0.000 1.185 130 H CA -1.849 54.163 56.048 -0.060 0.000 1.160 130 H CB 2.229 31.964 29.762 -0.045 0.000 1.820 130 H HN -0.121 nan 8.280 nan 0.000 0.547 131 P HA 0.047 nan 4.420 nan 0.000 0.277 131 P C 0.970 178.236 177.300 -0.057 0.000 1.271 131 P CA -0.381 62.709 63.100 -0.017 0.000 0.795 131 P CB 1.536 33.224 31.700 -0.020 0.000 1.101 132 V N 1.000 120.828 119.914 -0.144 0.000 2.287 132 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 132 V C 2.475 178.477 176.094 -0.153 0.000 1.053 132 V CA 2.131 64.293 62.300 -0.231 0.000 1.027 132 V CB -1.336 30.235 31.823 -0.419 0.000 0.646 132 V HN 0.597 nan 8.190 nan 0.000 0.447 133 K N -0.141 120.187 120.400 -0.119 0.000 2.360 133 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 133 K C 1.504 178.059 176.600 -0.074 0.000 1.046 133 K CA 1.226 57.460 56.287 -0.088 0.000 0.940 133 K CB -0.115 32.345 32.500 -0.066 0.000 0.748 133 K HN 0.603 nan 8.250 nan 0.000 0.465 134 E N -0.634 119.526 120.200 -0.068 0.000 2.499 134 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 134 E C 0.538 177.064 176.600 -0.124 0.000 1.016 134 E CA 0.139 56.486 56.400 -0.088 0.000 0.933 134 E CB 0.931 30.597 29.700 -0.056 0.000 1.050 134 E HN 0.428 nan 8.360 nan 0.000 0.462 135 G N 1.155 109.898 108.800 -0.095 0.000 2.175 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 135 G C 0.582 175.454 174.900 -0.046 0.000 0.982 135 G CA -0.174 44.876 45.100 -0.083 0.000 0.641 135 G HN 0.488 nan 8.290 nan 0.000 0.527 136 G N -1.186 107.602 108.800 -0.019 0.000 2.510 136 G HA2 0.504 4.464 3.960 -0.000 0.000 0.280 136 G HA3 0.504 4.464 3.960 -0.000 0.000 0.280 136 G C 0.510 175.387 174.900 -0.038 0.000 1.386 136 G CA 0.718 45.832 45.100 0.023 0.000 1.047 136 G HN 0.434 nan 8.290 nan 0.000 0.527 137 Q N -1.687 118.088 119.800 -0.041 0.000 2.189 137 Q HA 0.316 4.656 4.340 -0.000 0.000 0.223 137 Q C 0.562 176.621 176.000 0.098 0.000 0.828 137 Q CA -0.094 55.706 55.803 -0.006 0.000 0.967 137 Q CB 0.069 28.732 28.738 -0.125 0.000 1.139 137 Q HN 0.434 nan 8.270 nan 0.000 0.497 138 L N 0.017 121.247 121.223 0.013 0.000 2.418 138 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 138 L C 0.942 177.855 176.870 0.072 0.000 1.143 138 L CA 0.098 54.961 54.840 0.038 0.000 0.809 138 L CB 0.562 42.594 42.059 -0.044 0.000 1.124 138 L HN 0.317 nan 8.230 nan 0.000 0.456 139 G N 1.389 110.269 108.800 0.133 0.000 2.725 139 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 139 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 139 G C -0.542 174.261 174.900 -0.162 0.000 1.357 139 G CA -0.358 44.812 45.100 0.117 0.000 0.866 139 G HN 0.784 nan 8.290 nan 0.000 0.548 140 K N 0.414 120.478 120.400 -0.559 0.000 2.436 140 K HA 0.369 4.689 4.320 -0.000 0.000 0.275 140 K C 0.365 176.752 176.600 -0.354 0.000 0.999 140 K CA 0.212 55.893 56.287 -1.010 0.000 0.980 140 K CB 0.021 32.091 32.500 -0.717 0.000 0.919 140 K HN 0.616 nan 8.250 nan 0.000 0.484 141 H N 1.481 120.217 119.070 -0.556 0.000 2.834 141 H HA 0.160 4.716 4.556 -0.000 0.000 0.369 141 H C -0.709 174.481 175.328 -0.229 0.000 1.174 141 H CA -1.220 54.649 56.048 -0.299 0.000 1.165 141 H CB 1.637 31.265 29.762 -0.224 0.000 1.820 141 H HN 0.649 nan 8.280 nan 0.000 0.558 142 D N 0.103 120.489 120.400 -0.023 0.000 2.360 142 D HA 0.012 4.652 4.640 -0.000 0.000 0.242 142 D C 0.914 177.212 176.300 -0.003 0.000 1.184 142 D CA 0.143 54.126 54.000 -0.028 0.000 0.930 142 D CB 1.364 42.147 40.800 -0.028 0.000 1.161 142 D HN 0.486 nan 8.370 nan 0.000 0.447 143 T N 0.400 114.953 114.554 -0.001 0.000 2.833 143 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 143 T C 1.609 176.316 174.700 0.012 0.000 1.054 143 T CA 1.253 63.358 62.100 0.009 0.000 1.135 143 T CB 0.024 68.902 68.868 0.017 0.000 0.869 143 T HN 0.491 nan 8.240 nan 0.000 0.466 144 E N 0.460 120.666 120.200 0.010 0.000 2.072 144 E HA -0.049 4.300 4.350 -0.000 0.000 0.190 144 E C 2.447 179.062 176.600 0.024 0.000 0.982 144 E CA 0.996 57.403 56.400 0.012 0.000 0.803 144 E CB -0.398 29.305 29.700 0.005 0.000 0.755 144 E HN 0.480 nan 8.360 nan 0.000 0.453 145 G N 1.594 110.414 108.800 0.033 0.000 2.402 145 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 145 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 145 G C 1.584 176.562 174.900 0.130 0.000 1.162 145 G CA 0.422 45.571 45.100 0.082 0.000 0.777 145 G HN 0.249 nan 8.290 nan 0.000 0.539 146 I N 1.527 122.141 120.570 0.073 0.000 2.286 146 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 146 I C 1.962 178.069 176.117 -0.016 0.000 1.115 146 I CA 1.184 62.465 61.300 -0.032 0.000 1.392 146 I CB -0.484 37.475 38.000 -0.068 0.000 1.065 146 I HN 0.100 nan 8.210 nan 0.000 0.418 147 D N 0.557 120.961 120.400 0.007 0.000 2.144 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 147 D C 1.763 178.071 176.300 0.014 0.000 0.978 147 D CA 0.964 54.969 54.000 0.008 0.000 0.833 147 D CB -0.174 40.632 40.800 0.011 0.000 0.961 147 D HN 0.348 nan 8.370 nan 0.000 0.470 148 D N 0.456 120.872 120.400 0.026 0.000 2.123 148 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 148 D C 2.221 178.544 176.300 0.037 0.000 0.992 148 D CA 0.471 54.491 54.000 0.032 0.000 0.833 148 D CB -0.153 40.672 40.800 0.041 0.000 0.954 148 D HN 0.150 nan 8.370 nan 0.000 0.455 149 L N 0.949 122.197 121.223 0.041 0.000 2.005 149 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 149 L C 2.365 179.250 176.870 0.026 0.000 1.072 149 L CA 1.333 56.197 54.840 0.039 0.000 0.744 149 L CB -0.654 41.407 42.059 0.004 0.000 0.895 149 L HN -0.023 nan 8.230 nan 0.000 0.433 150 L N -0.729 120.497 121.223 0.004 0.000 2.079 150 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 150 L C 2.480 179.358 176.870 0.013 0.000 1.081 150 L CA 1.529 56.373 54.840 0.006 0.000 0.752 150 L CB -0.580 41.476 42.059 -0.005 0.000 0.896 150 L HN 0.371 nan 8.230 nan 0.000 0.433 151 E N -0.130 120.076 120.200 0.011 0.000 2.152 151 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 151 E C 2.243 178.848 176.600 0.009 0.000 0.983 151 E CA 0.961 57.365 56.400 0.007 0.000 0.818 151 E CB -0.053 29.650 29.700 0.006 0.000 0.758 151 E HN 0.469 nan 8.360 nan 0.000 0.467 152 A N 0.251 123.085 122.820 0.023 0.000 2.066 152 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 152 A C 1.869 179.481 177.584 0.046 0.000 1.157 152 A CA 0.879 52.935 52.037 0.031 0.000 0.670 152 A CB -0.109 18.920 19.000 0.049 0.000 0.804 152 A HN 0.161 nan 8.150 nan 0.000 0.453 153 M N 0.079 119.712 119.600 0.055 0.000 2.383 153 M HA 0.106 4.586 4.480 -0.000 0.000 0.247 153 M C 1.030 177.366 176.300 0.060 0.000 1.117 153 M CA -0.217 55.137 55.300 0.090 0.000 0.995 153 M CB -0.092 32.565 32.600 0.093 0.000 1.480 153 M HN 0.501 nan 8.290 nan 0.000 0.485 154 R N 0.000 120.506 120.500 0.011 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 154 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535