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 1dbr_1_C DATA FIRST_RESID 6 DATA SEQUENCE IEDYGKGKGR IEPMYIPDNT FYNADDFLVP PHCKPYIDKI LLPGGLVKDR DATA SEQUENCE VEKLAYDIHR TYFGEELHII CILKGSRGFF NLLIDYLATI QKYSGRESSV DATA SEQUENCE PPFFEHYVRL XXXXXXXXXX XLTVLSDDLS IFRDKHVLIV EDIVDTGFTL DATA SEQUENCE TEFGERLKAV GPKSMRIATL VEKRTDRSNS LKGDFVGFSI EDVWIVGCCY DATA SEQUENCE DFNEMFRDFD HVAVLSDAAR KKFEKV 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.143 176.117 0.044 0.000 1.063 6 I CA 0.000 61.320 61.300 0.033 0.000 1.566 6 I CB 0.000 38.002 38.000 0.002 0.000 1.214 7 E N 1.778 121.997 120.200 0.032 0.000 2.516 7 E HA -0.048 4.301 4.350 -0.002 0.000 0.199 7 E C 0.477 177.115 176.600 0.064 0.000 1.069 7 E CA 0.845 57.267 56.400 0.037 0.000 0.876 7 E CB -0.260 29.453 29.700 0.022 0.000 0.843 7 E HN 0.637 nan 8.360 nan 0.000 0.530 8 D N -0.270 120.171 120.400 0.068 0.000 2.340 8 D HA -0.072 4.566 4.640 -0.002 0.000 0.220 8 D C 0.399 176.756 176.300 0.096 0.000 1.039 8 D CA -0.163 53.875 54.000 0.064 0.000 0.866 8 D CB -0.657 40.161 40.800 0.029 0.000 0.913 8 D HN 0.168 nan 8.370 nan 0.000 0.523 9 Y N 1.605 121.907 120.300 0.003 0.000 2.788 9 Y HA 0.197 4.746 4.550 -0.002 0.000 0.341 9 Y C 1.821 177.730 175.900 0.016 0.000 1.258 9 Y CA 1.275 59.382 58.100 0.011 0.000 1.503 9 Y CB 0.464 38.929 38.460 0.008 0.000 1.325 9 Y HN 0.236 nan 8.280 nan 0.000 0.614 10 G N 4.238 112.730 108.800 -0.513 0.000 2.200 10 G HA2 -0.399 3.559 3.960 -0.002 0.000 0.268 10 G HA3 -0.399 3.559 3.960 -0.002 0.000 0.268 10 G C 1.151 175.984 174.900 -0.112 0.000 0.986 10 G CA 0.936 45.837 45.100 -0.332 0.000 0.677 10 G HN 0.704 nan 8.290 nan 0.000 0.532 11 K N -0.527 119.830 120.400 -0.072 0.000 2.284 11 K HA 0.326 4.644 4.320 -0.002 0.000 0.198 11 K C 1.936 178.506 176.600 -0.051 0.000 1.048 11 K CA 0.596 56.863 56.287 -0.033 0.000 0.987 11 K CB 0.063 32.563 32.500 -0.000 0.000 0.800 11 K HN 1.185 nan 8.250 nan 0.000 0.486 12 G N 2.483 111.235 108.800 -0.080 0.000 2.160 12 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.251 12 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.251 12 G C 0.718 175.575 174.900 -0.072 0.000 1.008 12 G CA 0.534 45.581 45.100 -0.087 0.000 0.724 12 G HN 0.112 nan 8.290 nan 0.000 0.514 13 K N 0.229 120.594 120.400 -0.059 0.000 1.977 13 K HA -0.116 4.202 4.320 -0.002 0.000 0.218 13 K C 2.753 179.321 176.600 -0.053 0.000 1.051 13 K CA 1.889 58.150 56.287 -0.044 0.000 0.953 13 K CB -1.116 31.368 32.500 -0.026 0.000 0.727 13 K HN 0.538 nan 8.250 nan 0.000 0.445 14 G N 1.609 110.368 108.800 -0.069 0.000 2.433 14 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 14 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 14 G C 0.410 175.265 174.900 -0.075 0.000 1.186 14 G CA 0.726 45.786 45.100 -0.067 0.000 0.779 14 G HN 0.538 nan 8.290 nan 0.000 0.543 15 R N 0.302 120.727 120.500 -0.125 0.000 3.463 15 R HA -0.197 4.142 4.340 -0.002 0.000 0.150 15 R C -0.092 176.174 176.300 -0.056 0.000 0.738 15 R CA 0.476 56.502 56.100 -0.124 0.000 0.847 15 R CB -0.524 29.700 30.300 -0.126 0.000 1.077 15 R HN 0.451 nan 8.270 nan 0.000 0.301 16 I N 2.023 122.576 120.570 -0.028 0.000 2.440 16 I HA 0.262 4.431 4.170 -0.002 0.000 0.294 16 I C -0.187 175.935 176.117 0.008 0.000 0.995 16 I CA -0.699 60.605 61.300 0.007 0.000 1.306 16 I CB 1.334 39.357 38.000 0.039 0.000 1.407 16 I HN 0.684 nan 8.210 nan 0.000 0.501 17 E N 8.090 128.295 120.200 0.008 0.000 2.384 17 E HA 0.286 4.635 4.350 -0.002 0.000 0.266 17 E C -2.218 174.396 176.600 0.024 0.000 1.012 17 E CA -1.744 54.665 56.400 0.015 0.000 0.901 17 E CB 0.298 30.006 29.700 0.013 0.000 0.967 17 E HN 0.429 nan 8.360 nan 0.000 0.435 18 P HA -0.064 nan 4.420 nan 0.000 0.268 18 P C -0.225 177.093 177.300 0.030 0.000 1.208 18 P CA -0.035 63.073 63.100 0.014 0.000 0.777 18 P CB 0.364 32.088 31.700 0.040 0.000 0.875 19 M N 3.299 122.871 119.600 -0.048 0.000 2.268 19 M HA 0.056 4.535 4.480 -0.002 0.000 0.349 19 M C -0.758 175.619 176.300 0.128 0.000 1.485 19 M CA -0.308 54.999 55.300 0.013 0.000 1.094 19 M CB -0.272 32.267 32.600 -0.102 0.000 1.843 19 M HN 0.303 nan 8.290 nan 0.000 0.460 20 Y N 7.188 127.512 120.300 0.040 0.000 2.436 20 Y HA 0.346 4.895 4.550 -0.001 0.000 0.343 20 Y C -0.895 175.030 175.900 0.042 0.000 1.008 20 Y CA -0.564 57.559 58.100 0.039 0.000 1.241 20 Y CB 0.376 38.844 38.460 0.013 0.000 1.153 20 Y HN 0.549 nan 8.280 nan 0.000 0.521 21 I N 10.102 130.297 120.570 -0.625 0.000 2.306 21 I HA 0.235 4.404 4.170 -0.002 0.000 0.288 21 I C -2.217 173.431 176.117 -0.781 0.000 1.036 21 I CA -2.380 58.604 61.300 -0.525 0.000 1.221 21 I CB 0.801 38.639 38.000 -0.270 0.000 1.385 21 I HN 0.547 nan 8.210 nan 0.000 0.472 22 P HA 0.017 nan 4.420 nan 0.000 0.266 22 P C -0.393 176.710 177.300 -0.329 0.000 1.193 22 P CA -0.156 62.702 63.100 -0.403 0.000 0.770 22 P CB 0.520 32.157 31.700 -0.106 0.000 0.836 23 D N 2.073 122.346 120.400 -0.212 0.000 2.571 23 D HA -0.074 4.565 4.640 -0.002 0.000 0.231 23 D C 1.018 177.184 176.300 -0.223 0.000 1.133 23 D CA 0.995 54.890 54.000 -0.174 0.000 0.862 23 D CB -0.398 40.366 40.800 -0.060 0.000 1.179 23 D HN 0.384 nan 8.370 nan 0.000 0.474 24 N N 0.824 119.361 118.700 -0.272 0.000 2.735 24 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 24 N C -0.825 174.301 175.510 -0.640 0.000 1.083 24 N CA 1.103 53.999 53.050 -0.255 0.000 0.703 24 N CB -0.964 37.537 38.487 0.023 0.000 1.005 24 N HN 0.562 nan 8.380 nan 0.000 0.550 25 T N -1.439 112.465 114.554 -1.082 0.000 2.772 25 T HA 0.730 5.078 4.350 -0.002 0.000 0.288 25 T C -0.197 173.847 174.700 -1.093 0.000 0.994 25 T CA -0.513 61.100 62.100 -0.812 0.000 0.951 25 T CB 0.687 69.277 68.868 -0.465 0.000 0.933 25 T HN 0.128 nan 8.240 nan 0.000 0.447 26 F N 1.337 121.145 119.950 -0.238 0.000 2.706 26 F HA 0.733 5.260 4.527 0.001 0.000 0.328 26 F C -0.950 174.672 175.800 -0.297 0.000 1.123 26 F CA -1.508 56.358 58.000 -0.223 0.000 0.978 26 F CB 1.441 40.377 39.000 -0.107 0.000 1.404 26 F HN 0.451 nan 8.300 nan 0.000 0.497 27 Y N -0.333 120.087 120.300 0.199 0.000 2.512 27 Y HA 0.352 4.900 4.550 -0.004 0.000 0.348 27 Y C -0.515 175.479 175.900 0.155 0.000 0.990 27 Y CA -1.498 56.710 58.100 0.181 0.000 1.033 27 Y CB 1.592 40.200 38.460 0.246 0.000 1.259 27 Y HN 0.426 nan 8.280 nan 0.000 0.461 28 N N 1.055 119.956 118.700 0.335 0.000 2.497 28 N HA 0.332 5.071 4.740 -0.002 0.000 0.271 28 N C 0.479 176.149 175.510 0.267 0.000 1.142 28 N CA 0.123 53.302 53.050 0.215 0.000 0.965 28 N CB 1.484 40.064 38.487 0.154 0.000 1.077 28 N HN 0.844 nan 8.380 nan 0.000 0.462 29 A N 2.118 125.018 122.820 0.132 0.000 2.024 29 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 29 A C 1.872 179.597 177.584 0.236 0.000 1.164 29 A CA 1.676 53.783 52.037 0.118 0.000 0.643 29 A CB -0.436 18.593 19.000 0.047 0.000 0.806 29 A HN 0.928 nan 8.150 nan 0.000 0.451 30 D N 0.899 121.402 120.400 0.173 0.000 2.310 30 D HA -0.166 4.472 4.640 -0.002 0.000 0.212 30 D C 0.259 176.632 176.300 0.121 0.000 0.965 30 D CA 1.362 55.437 54.000 0.125 0.000 0.879 30 D CB -0.426 40.418 40.800 0.073 0.000 0.921 30 D HN 0.554 nan 8.370 nan 0.000 0.510 31 D N -1.126 119.375 120.400 0.168 0.000 2.525 31 D HA 0.168 4.807 4.640 -0.002 0.000 0.229 31 D C -0.448 175.697 176.300 -0.258 0.000 1.202 31 D CA -0.648 53.337 54.000 -0.024 0.000 0.828 31 D CB -0.803 39.970 40.800 -0.045 0.000 1.008 31 D HN 0.094 nan 8.370 nan 0.000 0.493 32 F N -0.306 119.626 119.950 -0.030 0.000 2.654 32 F HA 0.493 5.017 4.527 -0.006 0.000 0.334 32 F C -0.583 175.224 175.800 0.012 0.000 1.078 32 F CA -1.662 56.309 58.000 -0.047 0.000 0.986 32 F CB 1.502 40.404 39.000 -0.162 0.000 1.362 32 F HN -0.183 nan 8.300 nan 0.000 0.498 33 L N 2.427 123.804 121.223 0.256 0.000 2.276 33 L HA 0.662 5.001 4.340 -0.002 0.000 0.286 33 L C -1.382 175.643 176.870 0.258 0.000 1.024 33 L CA -0.480 54.473 54.840 0.188 0.000 0.826 33 L CB 0.729 42.865 42.059 0.129 0.000 1.211 33 L HN 0.265 nan 8.230 nan 0.000 0.422 34 V N 7.466 127.531 119.914 0.251 0.000 2.328 34 V HA 0.436 4.554 4.120 -0.002 0.000 0.278 34 V C -1.858 174.356 176.094 0.200 0.000 1.021 34 V CA -1.474 61.028 62.300 0.337 0.000 0.838 34 V CB 0.933 32.908 31.823 0.254 0.000 0.999 34 V HN 0.760 nan 8.190 nan 0.000 0.447 35 P HA 0.060 nan 4.420 nan 0.000 0.261 35 P C -1.764 175.540 177.300 0.006 0.000 1.173 35 P CA -0.903 62.259 63.100 0.103 0.000 0.760 35 P CB 0.335 32.075 31.700 0.068 0.000 0.783 36 P HA -0.259 nan 4.420 nan 0.000 0.222 36 P C 1.162 178.492 177.300 0.050 0.000 1.155 36 P CA 2.009 65.146 63.100 0.062 0.000 0.890 36 P CB -0.845 30.919 31.700 0.106 0.000 0.790 37 H N -2.464 116.637 119.070 0.051 0.000 2.612 37 H HA 0.240 4.796 4.556 -0.001 0.000 0.285 37 H C 0.428 175.825 175.328 0.114 0.000 1.066 37 H CA 0.081 56.171 56.048 0.070 0.000 1.180 37 H CB -1.122 28.685 29.762 0.075 0.000 1.312 37 H HN 0.165 nan 8.280 nan 0.000 0.606 38 C N -0.110 119.080 119.300 -0.183 0.000 4.015 38 C HA 0.171 4.630 4.460 -0.002 0.000 0.323 38 C C 2.196 177.074 174.990 -0.188 0.000 1.724 38 C CA -0.488 58.449 59.018 -0.135 0.000 1.828 38 C CB 0.220 27.687 27.740 -0.456 0.000 3.083 38 C HN 0.467 nan 8.230 nan 0.000 0.640 39 K N 2.238 122.525 120.400 -0.189 0.000 2.031 39 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 39 K C -0.556 175.909 176.600 -0.226 0.000 1.049 39 K CA 1.530 57.723 56.287 -0.157 0.000 0.939 39 K CB -0.744 31.702 32.500 -0.089 0.000 0.717 39 K HN 0.428 nan 8.250 nan 0.000 0.438 40 P HA -0.145 nan 4.420 nan 0.000 0.219 40 P C 1.029 178.117 177.300 -0.353 0.000 1.150 40 P CA 1.390 64.218 63.100 -0.454 0.000 0.814 40 P CB -0.092 31.150 31.700 -0.764 0.000 0.787 41 Y N 1.014 121.338 120.300 0.040 0.000 2.243 41 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 41 Y C 1.901 177.740 175.900 -0.102 0.000 1.124 41 Y CA -0.479 57.630 58.100 0.016 0.000 1.159 41 Y CB -1.583 36.988 38.460 0.184 0.000 1.008 41 Y HN -0.061 nan 8.280 nan 0.000 0.527 42 I N -1.121 119.412 120.570 -0.063 0.000 2.664 42 I HA 0.414 4.583 4.170 -0.002 0.000 0.308 42 I C -0.064 176.004 176.117 -0.082 0.000 0.984 42 I CA -0.135 61.089 61.300 -0.128 0.000 1.213 42 I CB 1.911 39.776 38.000 -0.224 0.000 1.379 42 I HN -0.054 nan 8.210 nan 0.000 0.501 43 D N 1.132 121.481 120.400 -0.083 0.000 2.135 43 D HA 0.146 4.785 4.640 -0.002 0.000 0.318 43 D C -0.680 175.586 176.300 -0.057 0.000 1.109 43 D CA 0.312 54.275 54.000 -0.061 0.000 0.952 43 D CB 0.531 41.281 40.800 -0.084 0.000 1.816 43 D HN 0.659 nan 8.370 nan 0.000 0.528 44 K N 0.693 121.030 120.400 -0.106 0.000 2.270 44 K HA 0.629 4.948 4.320 -0.002 0.000 0.255 44 K C -0.992 175.586 176.600 -0.037 0.000 0.936 44 K CA -0.765 55.467 56.287 -0.092 0.000 0.809 44 K CB 2.676 34.989 32.500 -0.313 0.000 1.131 44 K HN -0.141 nan 8.250 nan 0.000 0.427 45 I N 3.537 124.130 120.570 0.038 0.000 2.362 45 I HA 0.089 4.258 4.170 -0.002 0.000 0.289 45 I C 1.015 177.218 176.117 0.144 0.000 0.994 45 I CA -0.511 60.790 61.300 0.001 0.000 1.158 45 I CB 1.614 39.432 38.000 -0.303 0.000 1.315 45 I HN 0.692 nan 8.210 nan 0.000 0.451 46 L N 6.087 127.364 121.223 0.089 0.000 2.022 46 L HA 0.176 4.514 4.340 -0.002 0.000 0.204 46 L C -0.123 176.728 176.870 -0.031 0.000 1.076 46 L CA 1.329 56.190 54.840 0.035 0.000 0.749 46 L CB 0.251 42.272 42.059 -0.062 0.000 0.903 46 L HN 0.316 nan 8.230 nan 0.000 0.439 47 L N 1.422 122.581 121.223 -0.107 0.000 2.319 47 L HA 0.434 4.772 4.340 -0.002 0.000 0.281 47 L C -2.305 174.541 176.870 -0.040 0.000 1.005 47 L CA -2.266 52.494 54.840 -0.134 0.000 0.828 47 L CB 0.457 42.288 42.059 -0.379 0.000 1.227 47 L HN -0.044 nan 8.230 nan 0.000 0.415 48 P HA 0.095 nan 4.420 nan 0.000 0.271 48 P C 1.050 178.401 177.300 0.084 0.000 1.220 48 P CA 0.078 63.272 63.100 0.156 0.000 0.768 48 P CB 1.022 32.813 31.700 0.152 0.000 0.848 49 G N 3.558 112.316 108.800 -0.068 0.000 2.469 49 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.220 49 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.220 49 G C 1.716 176.617 174.900 0.002 0.000 1.136 49 G CA 0.964 45.987 45.100 -0.127 0.000 0.759 49 G HN 0.595 nan 8.290 nan 0.000 0.562 50 G N 0.401 109.218 108.800 0.029 0.000 2.432 50 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.219 50 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.219 50 G C 1.680 176.649 174.900 0.115 0.000 1.135 50 G CA 0.677 45.821 45.100 0.073 0.000 0.767 50 G HN 0.422 nan 8.290 nan 0.000 0.550 51 L N 0.991 122.297 121.223 0.138 0.000 2.072 51 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 51 L C 3.000 180.045 176.870 0.291 0.000 1.079 51 L CA 1.673 56.631 54.840 0.198 0.000 0.752 51 L CB -0.246 41.940 42.059 0.212 0.000 0.906 51 L HN 0.220 nan 8.230 nan 0.000 0.436 52 V N -1.302 118.789 119.914 0.296 0.000 2.427 52 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 52 V C 2.308 178.574 176.094 0.285 0.000 1.051 52 V CA 1.780 64.334 62.300 0.424 0.000 1.048 52 V CB -0.627 31.373 31.823 0.295 0.000 0.666 52 V HN 0.447 nan 8.190 nan 0.000 0.456 53 K N -0.117 120.409 120.400 0.209 0.000 2.211 53 K HA -0.115 4.204 4.320 -0.002 0.000 0.203 53 K C 1.866 178.559 176.600 0.155 0.000 1.050 53 K CA 1.541 57.961 56.287 0.222 0.000 0.945 53 K CB -0.270 32.349 32.500 0.199 0.000 0.732 53 K HN 0.499 nan 8.250 nan 0.000 0.451 54 D N 0.550 121.025 120.400 0.125 0.000 2.123 54 D HA -0.089 4.549 4.640 -0.002 0.000 0.200 54 D C 1.932 178.221 176.300 -0.019 0.000 0.976 54 D CA 0.951 54.981 54.000 0.051 0.000 0.831 54 D CB 0.085 40.927 40.800 0.070 0.000 0.974 54 D HN 0.009 nan 8.370 nan 0.000 0.469 55 R N 0.370 120.877 120.500 0.010 0.000 2.066 55 R HA -0.052 4.286 4.340 -0.002 0.000 0.232 55 R C 2.175 178.419 176.300 -0.093 0.000 1.131 55 R CA 0.775 56.807 56.100 -0.113 0.000 0.955 55 R CB -0.557 29.512 30.300 -0.385 0.000 0.851 55 R HN -0.036 nan 8.270 nan 0.000 0.432 56 V N 1.381 121.300 119.914 0.009 0.000 2.469 56 V HA -0.254 3.865 4.120 -0.002 0.000 0.251 56 V C 2.278 178.195 176.094 -0.295 0.000 1.064 56 V CA 2.208 64.525 62.300 0.028 0.000 1.066 56 V CB -0.571 31.376 31.823 0.206 0.000 0.667 56 V HN 0.531 nan 8.190 nan 0.000 0.461 57 E N 0.028 119.889 120.200 -0.565 0.000 2.077 57 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 57 E C 2.338 178.662 176.600 -0.460 0.000 0.989 57 E CA 1.175 56.916 56.400 -1.098 0.000 0.800 57 E CB -0.104 29.055 29.700 -0.902 0.000 0.746 57 E HN 0.322 nan 8.360 nan 0.000 0.452 58 K N 0.893 121.145 120.400 -0.247 0.000 2.032 58 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 58 K C 2.257 178.844 176.600 -0.022 0.000 1.048 58 K CA 1.240 57.469 56.287 -0.097 0.000 0.927 58 K CB -0.470 31.983 32.500 -0.077 0.000 0.712 58 K HN 0.282 nan 8.250 nan 0.000 0.441 59 L N 0.063 121.260 121.223 -0.043 0.000 2.141 59 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 59 L C 2.562 179.386 176.870 -0.076 0.000 1.094 59 L CA 1.081 55.921 54.840 0.000 0.000 0.763 59 L CB -0.638 41.469 42.059 0.079 0.000 0.908 59 L HN 0.050 nan 8.230 nan 0.000 0.437 60 A N -0.164 122.590 122.820 -0.111 0.000 1.883 60 A HA -0.290 4.028 4.320 -0.002 0.000 0.217 60 A C 2.248 179.829 177.584 -0.006 0.000 1.186 60 A CA 1.734 53.712 52.037 -0.097 0.000 0.624 60 A CB -0.949 17.991 19.000 -0.100 0.000 0.822 60 A HN 0.419 nan 8.150 nan 0.000 0.444 61 Y N 1.205 121.451 120.300 -0.090 0.000 2.097 61 Y HA -0.254 4.295 4.550 -0.002 0.000 0.282 61 Y C 2.086 178.013 175.900 0.044 0.000 1.152 61 Y CA 2.101 60.203 58.100 0.002 0.000 1.136 61 Y CB -0.391 38.053 38.460 -0.026 0.000 0.975 61 Y HN 0.383 nan 8.280 nan 0.000 0.498 62 D N 0.057 120.486 120.400 0.049 0.000 2.116 62 D HA -0.225 4.413 4.640 -0.002 0.000 0.193 62 D C 2.310 178.549 176.300 -0.102 0.000 0.998 62 D CA 2.063 56.067 54.000 0.006 0.000 0.836 62 D CB -0.520 40.362 40.800 0.137 0.000 0.951 62 D HN 0.416 nan 8.370 nan 0.000 0.449 63 I N 0.412 120.831 120.570 -0.250 0.000 2.226 63 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 63 I C 2.436 178.544 176.117 -0.016 0.000 1.100 63 I CA 1.080 62.183 61.300 -0.328 0.000 1.374 63 I CB -0.305 37.411 38.000 -0.473 0.000 1.057 63 I HN 0.195 nan 8.210 nan 0.000 0.413 64 H N 1.318 120.310 119.070 -0.131 0.000 2.387 64 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 64 H C 2.341 177.604 175.328 -0.108 0.000 1.099 64 H CA 1.518 57.516 56.048 -0.083 0.000 1.315 64 H CB 0.118 29.795 29.762 -0.142 0.000 1.380 64 H HN 0.247 nan 8.280 nan 0.000 0.513 65 R N -0.117 120.123 120.500 -0.433 0.000 2.115 65 R HA -0.079 4.260 4.340 -0.002 0.000 0.226 65 R C 2.568 178.731 176.300 -0.228 0.000 1.100 65 R CA 1.604 57.429 56.100 -0.457 0.000 0.980 65 R CB -0.061 29.986 30.300 -0.422 0.000 0.875 65 R HN 0.448 nan 8.270 nan 0.000 0.445 66 T N -2.769 111.714 114.554 -0.118 0.000 3.067 66 T HA -0.041 4.308 4.350 -0.002 0.000 0.257 66 T C 0.925 175.399 174.700 -0.378 0.000 1.105 66 T CA 0.653 62.650 62.100 -0.173 0.000 1.104 66 T CB 0.092 68.916 68.868 -0.073 0.000 0.925 66 T HN 0.220 nan 8.240 nan 0.000 0.498 67 Y N 0.054 120.301 120.300 -0.088 0.000 2.612 67 Y HA 0.448 4.997 4.550 -0.002 0.000 0.250 67 Y C 0.180 176.024 175.900 -0.094 0.000 1.175 67 Y CA -2.132 55.891 58.100 -0.128 0.000 1.205 67 Y CB 0.094 38.495 38.460 -0.099 0.000 1.201 67 Y HN 0.203 nan 8.280 nan 0.000 0.532 68 F N 1.843 121.708 119.950 -0.142 0.000 2.593 68 F HA 0.318 4.844 4.527 -0.002 0.000 0.393 68 F C 1.319 177.071 175.800 -0.080 0.000 1.037 68 F CA 1.185 59.090 58.000 -0.157 0.000 1.195 68 F CB 0.208 39.027 39.000 -0.302 0.000 1.034 68 F HN 0.381 nan 8.300 nan 0.000 0.552 69 G N 3.633 112.007 108.800 -0.710 0.000 2.159 69 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.256 69 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.256 69 G C 0.008 174.758 174.900 -0.250 0.000 0.977 69 G CA 0.201 44.931 45.100 -0.618 0.000 0.652 69 G HN 0.675 nan 8.290 nan 0.000 0.531 70 E N 0.352 120.472 120.200 -0.134 0.000 2.266 70 E HA 0.436 4.784 4.350 -0.002 0.000 0.268 70 E C 0.223 176.864 176.600 0.069 0.000 0.879 70 E CA -0.758 55.632 56.400 -0.016 0.000 0.762 70 E CB 1.186 30.848 29.700 -0.064 0.000 1.199 70 E HN 0.502 nan 8.360 nan 0.000 0.422 71 E N 4.186 124.489 120.200 0.173 0.000 2.392 71 E HA 0.137 4.485 4.350 -0.002 0.000 0.264 71 E C -0.873 175.910 176.600 0.304 0.000 1.024 71 E CA -0.160 56.397 56.400 0.262 0.000 0.903 71 E CB 0.917 30.865 29.700 0.412 0.000 0.963 71 E HN 0.256 nan 8.360 nan 0.000 0.432 72 L N 4.343 125.681 121.223 0.190 0.000 2.381 72 L HA 0.329 4.668 4.340 -0.002 0.000 0.274 72 L C -1.210 175.717 176.870 0.095 0.000 0.988 72 L CA -0.733 54.165 54.840 0.098 0.000 0.824 72 L CB 1.654 43.644 42.059 -0.114 0.000 1.263 72 L HN 0.781 nan 8.230 nan 0.000 0.410 73 H N 6.572 125.848 119.070 0.344 0.000 2.638 73 H HA 0.420 4.975 4.556 -0.002 0.000 0.317 73 H C -0.525 174.988 175.328 0.309 0.000 1.006 73 H CA -0.499 55.846 56.048 0.495 0.000 1.222 73 H CB 1.848 31.966 29.762 0.594 0.000 1.419 73 H HN 0.477 nan 8.280 nan 0.000 0.489 74 I N 4.739 125.542 120.570 0.390 0.000 2.321 74 I HA 0.304 4.473 4.170 -0.002 0.000 0.291 74 I C 0.176 176.409 176.117 0.192 0.000 0.998 74 I CA -0.602 60.839 61.300 0.235 0.000 1.227 74 I CB 1.261 39.387 38.000 0.211 0.000 1.368 74 I HN 0.302 nan 8.210 nan 0.000 0.466 75 I N 5.848 126.440 120.570 0.036 0.000 2.336 75 I HA 0.225 4.393 4.170 -0.002 0.000 0.292 75 I C -0.018 175.912 176.117 -0.312 0.000 0.991 75 I CA -0.423 60.806 61.300 -0.118 0.000 1.227 75 I CB 1.593 39.526 38.000 -0.112 0.000 1.366 75 I HN 0.648 nan 8.210 nan 0.000 0.466 76 C N 8.238 127.143 119.300 -0.659 0.000 2.265 76 C HA 0.425 4.884 4.460 -0.002 0.000 0.332 76 C C 0.407 175.197 174.990 -0.334 0.000 1.248 76 C CA -0.775 57.788 59.018 -0.759 0.000 1.727 76 C CB -0.592 26.131 27.740 -1.697 0.000 2.348 76 C HN 0.563 nan 8.230 nan 0.000 0.519 77 I N 7.935 128.377 120.570 -0.214 0.000 2.453 77 I HA 0.074 4.242 4.170 -0.002 0.000 0.300 77 I C 0.930 176.993 176.117 -0.089 0.000 1.159 77 I CA 0.237 61.444 61.300 -0.155 0.000 1.379 77 I CB -0.657 37.270 38.000 -0.123 0.000 1.460 77 I HN 0.672 nan 8.210 nan 0.000 0.601 78 L N 7.006 128.199 121.223 -0.050 0.000 2.581 78 L HA -0.177 4.162 4.340 -0.002 0.000 0.299 78 L C 1.501 178.356 176.870 -0.024 0.000 1.261 78 L CA 1.007 55.840 54.840 -0.010 0.000 0.866 78 L CB 0.300 42.370 42.059 0.019 0.000 1.113 78 L HN 0.703 nan 8.230 nan 0.000 0.514 79 K N 1.780 122.169 120.400 -0.017 0.000 8.712 79 K HA -0.181 4.138 4.320 -0.002 0.000 0.497 79 K C 1.109 177.700 176.600 -0.016 0.000 0.366 79 K CA 1.728 58.004 56.287 -0.018 0.000 1.961 79 K CB -1.735 30.754 32.500 -0.020 0.000 0.668 79 K HN 0.871 nan 8.250 nan 0.000 0.977 80 G N 0.047 108.833 108.800 -0.023 0.000 2.712 80 G HA2 0.031 3.989 3.960 -0.002 0.000 0.212 80 G HA3 0.031 3.989 3.960 -0.002 0.000 0.212 80 G C 0.954 175.819 174.900 -0.057 0.000 1.142 80 G CA 1.158 46.230 45.100 -0.046 0.000 0.789 80 G HN 0.314 nan 8.290 nan 0.000 0.535 81 S N -0.182 115.517 115.700 -0.003 0.000 2.593 81 S HA 0.221 4.690 4.470 -0.002 0.000 0.236 81 S C 1.942 176.632 174.600 0.151 0.000 0.991 81 S CA -0.653 57.587 58.200 0.067 0.000 0.963 81 S CB 0.517 63.760 63.200 0.071 0.000 0.865 81 S HN 0.244 nan 8.310 nan 0.000 0.488 82 R N 2.489 123.055 120.500 0.110 0.000 2.097 82 R HA -0.123 4.216 4.340 -0.002 0.000 0.236 82 R C 2.171 178.572 176.300 0.168 0.000 1.135 82 R CA 2.185 58.381 56.100 0.159 0.000 0.934 82 R CB -1.312 29.035 30.300 0.078 0.000 0.846 82 R HN 0.464 nan 8.270 nan 0.000 0.431 83 G N 0.728 109.592 108.800 0.107 0.000 2.739 83 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.216 83 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.216 83 G C 1.432 176.448 174.900 0.193 0.000 1.298 83 G CA 0.962 46.127 45.100 0.108 0.000 0.804 83 G HN 0.394 nan 8.290 nan 0.000 0.623 84 F N 0.923 120.901 119.950 0.046 0.000 2.063 84 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 84 F C 2.312 178.178 175.800 0.110 0.000 1.109 84 F CA 1.515 59.566 58.000 0.084 0.000 1.212 84 F CB -0.913 38.140 39.000 0.089 0.000 0.973 84 F HN 0.139 nan 8.300 nan 0.000 0.480 85 F N 1.589 121.503 119.950 -0.059 0.000 2.043 85 F HA -0.300 4.225 4.527 -0.003 0.000 0.297 85 F C 2.317 177.994 175.800 -0.205 0.000 1.121 85 F CA 2.244 60.125 58.000 -0.199 0.000 1.199 85 F CB -1.117 37.845 39.000 -0.062 0.000 0.968 85 F HN -0.032 nan 8.300 nan 0.000 0.478 86 N N 0.532 119.192 118.700 -0.066 0.000 2.094 86 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 86 N C 1.868 177.234 175.510 -0.240 0.000 1.023 86 N CA 1.474 54.416 53.050 -0.181 0.000 0.857 86 N CB -0.858 37.621 38.487 -0.013 0.000 1.013 86 N HN 0.262 nan 8.380 nan 0.000 0.426 87 L N 0.481 121.617 121.223 -0.145 0.000 2.201 87 L HA 0.053 4.391 4.340 -0.002 0.000 0.212 87 L C 2.016 178.831 176.870 -0.092 0.000 1.105 87 L CA 0.915 55.702 54.840 -0.087 0.000 0.775 87 L CB -0.904 41.200 42.059 0.076 0.000 0.913 87 L HN 0.138 nan 8.230 nan 0.000 0.440 88 L N -0.910 120.142 121.223 -0.285 0.000 2.049 88 L HA -0.152 4.186 4.340 -0.002 0.000 0.203 88 L C 2.260 178.896 176.870 -0.391 0.000 1.074 88 L CA 1.218 55.854 54.840 -0.340 0.000 0.749 88 L CB -0.291 41.410 42.059 -0.596 0.000 0.907 88 L HN 0.261 nan 8.230 nan 0.000 0.439 89 I N -1.870 118.293 120.570 -0.679 0.000 2.454 89 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 89 I C 2.081 177.992 176.117 -0.345 0.000 1.156 89 I CA 1.045 61.872 61.300 -0.790 0.000 1.433 89 I CB -1.389 35.658 38.000 -1.587 0.000 1.082 89 I HN 0.227 nan 8.210 nan 0.000 0.432 90 D N 0.694 120.901 120.400 -0.321 0.000 2.103 90 D HA -0.239 4.400 4.640 -0.002 0.000 0.190 90 D C 2.216 178.362 176.300 -0.257 0.000 0.997 90 D CA 1.842 55.670 54.000 -0.288 0.000 0.833 90 D CB -0.240 40.325 40.800 -0.391 0.000 0.961 90 D HN 0.386 nan 8.370 nan 0.000 0.447 91 Y N 0.366 120.569 120.300 -0.162 0.000 2.089 91 Y HA -0.173 4.376 4.550 -0.003 0.000 0.282 91 Y C 2.371 178.187 175.900 -0.140 0.000 1.139 91 Y CA 0.453 58.472 58.100 -0.135 0.000 1.123 91 Y CB -0.818 37.573 38.460 -0.115 0.000 0.980 91 Y HN -0.017 nan 8.280 nan 0.000 0.493 92 L N -0.059 121.193 121.223 0.048 0.000 2.011 92 L HA -0.365 3.974 4.340 -0.002 0.000 0.225 92 L C 2.523 179.406 176.870 0.021 0.000 1.084 92 L CA 2.276 57.129 54.840 0.022 0.000 0.791 92 L CB -1.753 40.314 42.059 0.012 0.000 0.898 92 L HN 0.292 nan 8.230 nan 0.000 0.440 93 A N -2.023 120.839 122.820 0.070 0.000 1.865 93 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 93 A C 2.288 179.789 177.584 -0.139 0.000 1.191 93 A CA 2.540 54.583 52.037 0.010 0.000 0.623 93 A CB -1.129 17.906 19.000 0.058 0.000 0.826 93 A HN 0.497 nan 8.150 nan 0.000 0.444 94 T N 0.505 114.946 114.554 -0.187 0.000 2.684 94 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 94 T C 1.803 176.246 174.700 -0.428 0.000 1.036 94 T CA 1.665 63.545 62.100 -0.366 0.000 1.148 94 T CB -0.509 68.168 68.868 -0.318 0.000 0.863 94 T HN 0.419 nan 8.240 nan 0.000 0.436 95 I N 0.912 121.333 120.570 -0.247 0.000 2.163 95 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 95 I C 2.987 178.916 176.117 -0.315 0.000 1.085 95 I CA 1.279 62.420 61.300 -0.265 0.000 1.347 95 I CB -0.440 37.375 38.000 -0.308 0.000 1.044 95 I HN 0.240 nan 8.210 nan 0.000 0.408 96 Q N 0.895 120.538 119.800 -0.260 0.000 2.112 96 Q HA -0.289 4.050 4.340 -0.002 0.000 0.206 96 Q C 2.236 178.188 176.000 -0.081 0.000 0.987 96 Q CA 2.009 57.749 55.803 -0.104 0.000 0.858 96 Q CB -0.357 28.354 28.738 -0.046 0.000 0.905 96 Q HN 0.570 nan 8.270 nan 0.000 0.420 97 K N -0.357 119.938 120.400 -0.176 0.000 2.097 97 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 97 K C 0.935 177.559 176.600 0.041 0.000 1.050 97 K CA 1.227 57.432 56.287 -0.136 0.000 0.938 97 K CB -0.071 32.333 32.500 -0.161 0.000 0.718 97 K HN 0.124 nan 8.250 nan 0.000 0.442 98 Y N 1.344 121.627 120.300 -0.027 0.000 2.493 98 Y HA 0.153 4.702 4.550 -0.002 0.000 0.275 98 Y C 2.136 178.024 175.900 -0.019 0.000 1.183 98 Y CA -0.129 57.958 58.100 -0.021 0.000 1.258 98 Y CB -0.104 38.342 38.460 -0.023 0.000 1.108 98 Y HN 0.253 nan 8.280 nan 0.000 0.521 99 S N -1.143 114.618 115.700 0.101 0.000 2.436 99 S HA 0.073 4.542 4.470 -0.002 0.000 0.228 99 S C 2.224 176.861 174.600 0.061 0.000 1.014 99 S CA 0.716 58.949 58.200 0.055 0.000 0.950 99 S CB -0.613 62.583 63.200 -0.007 0.000 0.784 99 S HN 0.541 nan 8.310 nan 0.000 0.504 100 G N 1.936 110.786 108.800 0.082 0.000 2.216 100 G HA2 -0.392 3.566 3.960 -0.002 0.000 0.269 100 G HA3 -0.392 3.566 3.960 -0.002 0.000 0.269 100 G C 0.270 175.216 174.900 0.076 0.000 0.981 100 G CA 0.783 45.927 45.100 0.073 0.000 0.658 100 G HN 0.927 nan 8.290 nan 0.000 0.539 101 R N 0.857 121.409 120.500 0.086 0.000 2.280 101 R HA 0.495 4.834 4.340 -0.002 0.000 0.326 101 R C 0.678 177.139 176.300 0.268 0.000 1.080 101 R CA -0.150 56.025 56.100 0.125 0.000 1.002 101 R CB 0.208 30.517 30.300 0.015 0.000 1.136 101 R HN 0.498 nan 8.270 nan 0.000 0.509 102 E N 2.248 122.569 120.200 0.202 0.000 2.437 102 E HA 0.089 4.437 4.350 -0.002 0.000 0.263 102 E C -0.680 176.026 176.600 0.177 0.000 1.030 102 E CA -0.297 56.206 56.400 0.171 0.000 0.934 102 E CB 1.006 30.760 29.700 0.090 0.000 0.943 102 E HN 0.463 nan 8.360 nan 0.000 0.444 103 S N 1.192 116.938 115.700 0.076 0.000 2.533 103 S HA 0.313 4.781 4.470 -0.002 0.000 0.271 103 S C -0.280 174.287 174.600 -0.054 0.000 1.143 103 S CA -0.331 57.823 58.200 -0.078 0.000 0.891 103 S CB 1.248 64.336 63.200 -0.186 0.000 1.105 103 S HN 0.615 nan 8.310 nan 0.000 0.468 104 S N 2.168 117.825 115.700 -0.073 0.000 2.660 104 S HA 0.334 4.803 4.470 -0.002 0.000 0.227 104 S C 0.143 174.706 174.600 -0.062 0.000 0.948 104 S CA -0.327 57.843 58.200 -0.049 0.000 0.948 104 S CB -0.009 63.171 63.200 -0.034 0.000 0.779 104 S HN 0.637 nan 8.310 nan 0.000 0.487 105 V N 3.562 123.421 119.914 -0.092 0.000 2.604 105 V HA 0.473 4.592 4.120 -0.002 0.000 0.305 105 V C -2.408 173.578 176.094 -0.180 0.000 1.043 105 V CA -2.256 59.976 62.300 -0.113 0.000 0.888 105 V CB 2.189 33.958 31.823 -0.091 0.000 0.995 105 V HN 0.159 nan 8.190 nan 0.000 0.429 106 P HA 0.163 nan 4.420 nan 0.000 0.269 106 P C -2.183 174.847 177.300 -0.450 0.000 1.217 106 P CA -1.118 61.705 63.100 -0.462 0.000 0.783 106 P CB 0.009 31.268 31.700 -0.735 0.000 0.898 107 P HA -0.088 nan 4.420 nan 0.000 0.218 107 P C 0.041 177.226 177.300 -0.192 0.000 1.149 107 P CA 1.643 64.610 63.100 -0.223 0.000 0.817 107 P CB -0.130 31.493 31.700 -0.129 0.000 0.785 108 F N -4.101 115.637 119.950 -0.355 0.000 2.858 108 F HA 0.629 5.155 4.527 -0.002 0.000 0.319 108 F C -1.546 173.943 175.800 -0.517 0.000 1.166 108 F CA -1.800 56.002 58.000 -0.330 0.000 0.899 108 F CB 0.123 38.995 39.000 -0.213 0.000 1.332 108 F HN -0.398 nan 8.300 nan 0.000 0.461 109 F N 1.305 121.304 119.950 0.081 0.000 2.529 109 F HA 0.462 4.988 4.527 -0.002 0.000 0.320 109 F C -0.288 175.595 175.800 0.138 0.000 1.118 109 F CA -0.855 57.118 58.000 -0.044 0.000 0.915 109 F CB 2.008 40.788 39.000 -0.368 0.000 1.161 109 F HN 0.599 nan 8.300 nan 0.000 0.445 110 E N 3.575 123.929 120.200 0.258 0.000 2.222 110 E HA 0.476 4.825 4.350 -0.002 0.000 0.272 110 E C -1.295 175.195 176.600 -0.184 0.000 0.982 110 E CA -0.555 55.943 56.400 0.163 0.000 0.842 110 E CB 2.229 32.104 29.700 0.291 0.000 1.144 110 E HN 0.577 nan 8.360 nan 0.000 0.397 111 H N 0.971 119.997 119.070 -0.072 0.000 3.046 111 H HA 0.297 4.852 4.556 -0.002 0.000 0.363 111 H C -1.415 173.596 175.328 -0.528 0.000 1.203 111 H CA -0.560 55.449 56.048 -0.066 0.000 1.169 111 H CB 1.420 31.299 29.762 0.195 0.000 1.851 111 H HN 0.527 nan 8.280 nan 0.000 0.546 112 Y N 0.733 121.105 120.300 0.121 0.000 2.376 112 Y HA 0.401 4.950 4.550 -0.002 0.000 0.340 112 Y C 0.013 175.892 175.900 -0.035 0.000 0.965 112 Y CA -0.934 57.146 58.100 -0.034 0.000 1.078 112 Y CB 2.256 40.690 38.460 -0.044 0.000 1.193 112 Y HN 0.350 nan 8.280 nan 0.000 0.452 113 V N 2.739 122.662 119.914 0.016 0.000 2.569 113 V HA 0.679 4.797 4.120 -0.002 0.000 0.301 113 V C -0.554 175.488 176.094 -0.087 0.000 1.044 113 V CA -0.993 61.272 62.300 -0.059 0.000 0.874 113 V CB 1.462 33.158 31.823 -0.212 0.000 1.002 113 V HN 0.906 nan 8.190 nan 0.000 0.424 114 R N 4.467 124.936 120.500 -0.052 0.000 2.531 114 R HA 0.806 5.145 4.340 -0.002 0.000 0.260 114 R C -0.328 175.924 176.300 -0.080 0.000 1.144 114 R CA -0.145 55.922 56.100 -0.056 0.000 1.171 114 R CB 0.942 31.223 30.300 -0.031 0.000 1.199 114 R HN 0.961 nan 8.270 nan 0.000 0.594 128 T N 0.103 114.361 114.554 -0.493 0.000 2.882 128 T HA 0.023 4.372 4.350 -0.002 0.000 0.330 128 T C 0.410 175.019 174.700 -0.151 0.000 1.075 128 T CA 0.887 62.824 62.100 -0.273 0.000 1.129 128 T CB 0.827 69.624 68.868 -0.119 0.000 1.071 128 T HN 0.217 nan 8.240 nan 0.000 0.531 129 V N 5.467 125.317 119.914 -0.107 0.000 2.408 129 V HA 0.297 4.416 4.120 -0.002 0.000 0.267 129 V C 0.132 176.181 176.094 -0.075 0.000 1.047 129 V CA -0.803 61.415 62.300 -0.138 0.000 0.937 129 V CB 0.542 32.202 31.823 -0.272 0.000 0.999 129 V HN 0.706 nan 8.190 nan 0.000 0.472 130 L N 8.495 129.673 121.223 -0.075 0.000 2.433 130 L HA 0.300 4.638 4.340 -0.002 0.000 0.284 130 L C 1.147 178.005 176.870 -0.021 0.000 1.120 130 L CA 0.636 55.460 54.840 -0.028 0.000 0.879 130 L CB 0.533 42.580 42.059 -0.020 0.000 1.232 130 L HN 1.094 nan 8.230 nan 0.000 0.454 131 S N 4.238 119.955 115.700 0.028 0.000 3.100 131 S HA -0.009 4.460 4.470 -0.002 0.000 0.261 131 S C 0.070 174.723 174.600 0.087 0.000 1.474 131 S CA 0.253 58.503 58.200 0.083 0.000 1.069 131 S CB 0.630 63.911 63.200 0.134 0.000 0.856 131 S HN 0.806 nan 8.310 nan 0.000 0.503 132 D N -2.374 118.105 120.400 0.132 0.000 2.768 132 D HA 0.218 4.857 4.640 -0.002 0.000 0.327 132 D C -1.972 174.398 176.300 0.117 0.000 1.302 132 D CA -0.639 53.438 54.000 0.129 0.000 0.897 132 D CB 0.809 41.717 40.800 0.180 0.000 1.420 132 D HN 0.532 nan 8.370 nan 0.000 0.494 133 D N 2.099 122.546 120.400 0.079 0.000 2.767 133 D HA 0.176 4.815 4.640 -0.002 0.000 0.241 133 D C 0.250 176.556 176.300 0.011 0.000 1.187 133 D CA -0.209 53.814 54.000 0.038 0.000 0.999 133 D CB 0.033 40.838 40.800 0.008 0.000 1.042 133 D HN 0.311 nan 8.370 nan 0.000 0.510 134 L N -1.053 120.227 121.223 0.095 0.000 2.436 134 L HA 0.121 4.460 4.340 -0.002 0.000 0.244 134 L C 0.717 177.615 176.870 0.048 0.000 1.396 134 L CA 0.080 55.016 54.840 0.160 0.000 1.217 134 L CB -0.443 41.872 42.059 0.428 0.000 1.420 134 L HN -0.092 nan 8.230 nan 0.000 0.434 135 S N -0.180 115.454 115.700 -0.111 0.000 2.539 135 S HA 0.156 4.625 4.470 -0.002 0.000 0.226 135 S C 1.638 176.117 174.600 -0.201 0.000 1.054 135 S CA -0.107 58.032 58.200 -0.101 0.000 0.910 135 S CB -0.119 63.028 63.200 -0.089 0.000 0.818 135 S HN 0.529 nan 8.310 nan 0.000 0.490 136 I N 2.333 122.668 120.570 -0.391 0.000 2.315 136 I HA -0.135 4.034 4.170 -0.002 0.000 0.251 136 I C 0.323 176.084 176.117 -0.594 0.000 1.125 136 I CA 1.447 62.418 61.300 -0.548 0.000 1.392 136 I CB -0.776 36.778 38.000 -0.743 0.000 1.065 136 I HN 0.204 nan 8.210 nan 0.000 0.424 137 F N 1.186 120.990 119.950 -0.243 0.000 2.726 137 F HA 0.182 4.708 4.527 -0.002 0.000 0.296 137 F C 1.972 177.667 175.800 -0.175 0.000 1.250 137 F CA -0.028 57.810 58.000 -0.270 0.000 1.434 137 F CB -1.106 37.747 39.000 -0.245 0.000 1.043 137 F HN -0.040 nan 8.300 nan 0.000 0.508 138 R N 0.796 121.258 120.500 -0.063 0.000 2.377 138 R HA -0.144 4.195 4.340 -0.002 0.000 0.207 138 R C 0.547 176.829 176.300 -0.029 0.000 1.075 138 R CA 1.169 57.242 56.100 -0.045 0.000 1.035 138 R CB -0.120 30.142 30.300 -0.064 0.000 0.857 138 R HN 0.390 nan 8.270 nan 0.000 0.475 139 D N -0.973 119.419 120.400 -0.014 0.000 3.478 139 D HA -0.043 4.596 4.640 -0.002 0.000 0.329 139 D C -0.709 175.605 176.300 0.023 0.000 1.124 139 D CA -0.048 53.948 54.000 -0.007 0.000 0.888 139 D CB 0.221 41.018 40.800 -0.004 0.000 1.789 139 D HN -0.124 nan 8.370 nan 0.000 0.318 140 K N 0.285 120.717 120.400 0.053 0.000 2.140 140 K HA 0.295 4.613 4.320 -0.002 0.000 0.237 140 K C 0.232 176.945 176.600 0.187 0.000 1.045 140 K CA -0.004 56.386 56.287 0.172 0.000 0.896 140 K CB 0.205 32.767 32.500 0.103 0.000 1.122 140 K HN 0.192 nan 8.250 nan 0.000 0.503 141 H N 0.204 119.469 119.070 0.324 0.000 2.541 141 H HA 0.313 4.867 4.556 -0.002 0.000 0.316 141 H C -0.789 174.720 175.328 0.303 0.000 1.043 141 H CA -0.510 55.745 56.048 0.346 0.000 1.232 141 H CB 1.026 31.084 29.762 0.494 0.000 1.406 141 H HN 0.013 nan 8.280 nan 0.000 0.469 142 V N 5.552 125.648 119.914 0.303 0.000 2.513 142 V HA 0.203 4.322 4.120 -0.002 0.000 0.299 142 V C -0.358 175.860 176.094 0.208 0.000 1.035 142 V CA -0.838 61.575 62.300 0.188 0.000 0.889 142 V CB 2.255 34.082 31.823 0.007 0.000 0.988 142 V HN 0.427 nan 8.190 nan 0.000 0.440 143 L N 5.916 127.230 121.223 0.152 0.000 2.376 143 L HA 0.692 5.030 4.340 -0.002 0.000 0.275 143 L C -0.805 176.158 176.870 0.155 0.000 0.987 143 L CA 0.076 55.028 54.840 0.186 0.000 0.828 143 L CB 1.340 43.463 42.059 0.108 0.000 1.249 143 L HN 0.543 nan 8.230 nan 0.000 0.409 144 I N 5.059 125.742 120.570 0.187 0.000 2.396 144 I HA 0.477 4.645 4.170 -0.002 0.000 0.292 144 I C -0.439 175.767 176.117 0.149 0.000 0.999 144 I CA -0.258 61.134 61.300 0.153 0.000 1.310 144 I CB 1.801 39.938 38.000 0.228 0.000 1.404 144 I HN 0.346 nan 8.210 nan 0.000 0.496 145 V N 5.941 125.917 119.914 0.103 0.000 2.555 145 V HA 0.552 4.671 4.120 -0.002 0.000 0.302 145 V C -0.216 175.972 176.094 0.158 0.000 1.038 145 V CA -0.595 61.813 62.300 0.180 0.000 0.887 145 V CB 1.722 33.663 31.823 0.196 0.000 0.991 145 V HN 0.600 nan 8.190 nan 0.000 0.434 146 E N 1.947 122.282 120.200 0.225 0.000 2.367 146 E HA 0.276 4.625 4.350 -0.002 0.000 0.273 146 E C -0.248 176.423 176.600 0.119 0.000 0.903 146 E CA -0.430 56.052 56.400 0.135 0.000 0.764 146 E CB 2.418 32.167 29.700 0.082 0.000 1.252 146 E HN 0.841 nan 8.360 nan 0.000 0.446 147 D N 1.426 121.853 120.400 0.046 0.000 2.137 147 D HA 0.010 4.649 4.640 -0.002 0.000 0.202 147 D C 1.189 177.541 176.300 0.088 0.000 0.970 147 D CA 0.733 54.712 54.000 -0.036 0.000 0.837 147 D CB 1.105 41.773 40.800 -0.219 0.000 0.981 147 D HN 0.378 nan 8.370 nan 0.000 0.475 148 I N -0.772 119.857 120.570 0.099 0.000 3.066 148 I HA 0.281 4.450 4.170 -0.002 0.000 0.307 148 I C -2.035 174.111 176.117 0.050 0.000 1.366 148 I CA -1.115 60.233 61.300 0.080 0.000 0.972 148 I CB 2.505 40.562 38.000 0.095 0.000 1.307 148 I HN -0.152 nan 8.210 nan 0.000 0.470 149 V N 2.339 122.273 119.914 0.034 0.000 2.454 149 V HA 0.450 4.569 4.120 -0.002 0.000 0.267 149 V C -0.248 175.869 176.094 0.038 0.000 0.993 149 V CA -0.276 62.046 62.300 0.036 0.000 0.836 149 V CB 0.570 32.412 31.823 0.031 0.000 1.055 149 V HN 0.843 nan 8.190 nan 0.000 0.452 150 D N 2.409 122.837 120.400 0.047 0.000 2.249 150 D HA 0.022 4.661 4.640 -0.002 0.000 0.205 150 D C 1.172 177.520 176.300 0.079 0.000 0.962 150 D CA 1.688 55.725 54.000 0.061 0.000 0.860 150 D CB 0.259 41.103 40.800 0.075 0.000 0.955 150 D HN 0.770 nan 8.370 nan 0.000 0.505 151 T N -4.267 110.339 114.554 0.086 0.000 2.529 151 T HA 0.620 4.969 4.350 -0.002 0.000 0.224 151 T C 0.958 175.723 174.700 0.108 0.000 0.791 151 T CA -0.003 62.160 62.100 0.106 0.000 1.241 151 T CB 1.420 70.371 68.868 0.137 0.000 1.554 151 T HN 0.108 nan 8.240 nan 0.000 0.491 152 G N -0.226 108.662 108.800 0.147 0.000 3.668 152 G HA2 0.152 4.110 3.960 -0.002 0.000 0.185 152 G HA3 0.152 4.110 3.960 -0.002 0.000 0.185 152 G C -0.113 174.920 174.900 0.222 0.000 1.159 152 G CA -0.173 45.020 45.100 0.156 0.000 0.875 152 G HN 0.627 nan 8.290 nan 0.000 0.689 153 F N 4.359 124.353 119.950 0.074 0.000 2.651 153 F HA 0.424 4.949 4.527 -0.002 0.000 0.367 153 F C 1.037 176.883 175.800 0.077 0.000 1.225 153 F CA 0.724 58.766 58.000 0.070 0.000 1.310 153 F CB -0.750 38.285 39.000 0.058 0.000 1.724 153 F HN 0.145 nan 8.300 nan 0.000 0.662 154 T N -0.650 113.952 114.554 0.080 0.000 4.042 154 T HA -0.126 4.223 4.350 -0.002 0.000 0.330 154 T C 0.927 175.702 174.700 0.125 0.000 0.813 154 T CA 0.169 62.254 62.100 -0.024 0.000 1.275 154 T CB -0.869 67.911 68.868 -0.146 0.000 0.900 154 T HN 0.206 nan 8.240 nan 0.000 0.480 155 L N 3.022 124.333 121.223 0.146 0.000 2.042 155 L HA 0.044 4.382 4.340 -0.002 0.000 0.210 155 L C 2.909 180.003 176.870 0.374 0.000 1.076 155 L CA 3.040 58.027 54.840 0.244 0.000 0.749 155 L CB -1.275 40.887 42.059 0.173 0.000 0.893 155 L HN 0.860 nan 8.230 nan 0.000 0.432 156 T N -3.873 110.854 114.554 0.289 0.000 2.812 156 T HA -0.178 4.171 4.350 -0.002 0.000 0.264 156 T C 1.755 176.550 174.700 0.159 0.000 1.042 156 T CA 1.053 63.312 62.100 0.265 0.000 1.140 156 T CB -0.406 68.588 68.868 0.210 0.000 0.870 156 T HN 0.479 nan 8.240 nan 0.000 0.445 157 E N -0.043 120.263 120.200 0.177 0.000 2.051 157 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 157 E C 1.937 178.602 176.600 0.108 0.000 0.991 157 E CA 1.050 57.535 56.400 0.143 0.000 0.799 157 E CB -0.329 29.482 29.700 0.186 0.000 0.748 157 E HN 0.537 nan 8.360 nan 0.000 0.449 158 F N 1.158 121.105 119.950 -0.005 0.000 2.234 158 F HA 0.110 4.636 4.527 -0.002 0.000 0.299 158 F C 1.964 177.690 175.800 -0.124 0.000 1.087 158 F CA 1.578 59.552 58.000 -0.044 0.000 1.340 158 F CB -0.549 38.438 39.000 -0.023 0.000 1.031 158 F HN 0.069 nan 8.300 nan 0.000 0.500 159 G N 0.028 108.684 108.800 -0.240 0.000 2.422 159 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 159 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 159 G C 1.560 176.141 174.900 -0.532 0.000 1.146 159 G CA 0.842 45.521 45.100 -0.701 0.000 0.769 159 G HN 0.441 nan 8.290 nan 0.000 0.547 160 E N 0.184 120.209 120.200 -0.291 0.000 2.072 160 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 160 E C 2.692 179.162 176.600 -0.217 0.000 0.982 160 E CA 0.406 56.684 56.400 -0.205 0.000 0.803 160 E CB -0.084 29.560 29.700 -0.093 0.000 0.755 160 E HN 0.249 nan 8.360 nan 0.000 0.453 161 R N 0.487 120.847 120.500 -0.234 0.000 2.083 161 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 161 R C 2.301 178.423 176.300 -0.296 0.000 1.137 161 R CA 1.003 56.974 56.100 -0.214 0.000 0.951 161 R CB -0.267 29.926 30.300 -0.177 0.000 0.851 161 R HN 0.074 nan 8.270 nan 0.000 0.434 162 L N 1.238 122.154 121.223 -0.511 0.000 1.970 162 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 162 L C 2.236 178.939 176.870 -0.278 0.000 1.071 162 L CA 2.120 56.682 54.840 -0.464 0.000 0.751 162 L CB -1.229 40.449 42.059 -0.635 0.000 0.889 162 L HN 0.206 nan 8.230 nan 0.000 0.432 163 K N -0.017 120.209 120.400 -0.291 0.000 2.163 163 K HA -0.274 4.045 4.320 -0.002 0.000 0.210 163 K C 1.836 178.358 176.600 -0.130 0.000 1.048 163 K CA 2.158 58.326 56.287 -0.198 0.000 0.928 163 K CB -0.371 32.011 32.500 -0.196 0.000 0.716 163 K HN 0.260 nan 8.250 nan 0.000 0.459 164 A N 0.831 123.576 122.820 -0.125 0.000 2.019 164 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 164 A C 2.145 179.688 177.584 -0.068 0.000 1.164 164 A CA 1.487 53.473 52.037 -0.084 0.000 0.644 164 A CB -0.554 18.400 19.000 -0.076 0.000 0.805 164 A HN 0.461 nan 8.150 nan 0.000 0.449 165 V N -3.270 116.600 119.914 -0.073 0.000 3.633 165 V HA 0.485 4.604 4.120 -0.002 0.000 0.283 165 V C 1.103 177.169 176.094 -0.046 0.000 1.305 165 V CA 0.403 62.672 62.300 -0.050 0.000 1.153 165 V CB -1.237 30.567 31.823 -0.032 0.000 0.950 165 V HN 1.413 nan 8.190 nan 0.000 0.432 166 G N 1.924 110.690 108.800 -0.057 0.000 2.372 166 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.297 166 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.297 166 G C -1.423 173.450 174.900 -0.045 0.000 1.005 166 G CA 0.166 45.236 45.100 -0.050 0.000 1.173 166 G HN 0.672 nan 8.290 nan 0.000 0.511 167 P HA 0.124 nan 4.420 nan 0.000 0.272 167 P C 0.849 178.117 177.300 -0.055 0.000 1.223 167 P CA -0.320 62.761 63.100 -0.031 0.000 0.784 167 P CB 1.122 32.800 31.700 -0.036 0.000 0.923 168 K N 0.557 120.912 120.400 -0.075 0.000 2.211 168 K HA 0.006 4.324 4.320 -0.002 0.000 0.203 168 K C 0.370 176.840 176.600 -0.217 0.000 1.050 168 K CA 0.949 57.146 56.287 -0.149 0.000 0.945 168 K CB 0.168 32.544 32.500 -0.206 0.000 0.732 168 K HN 0.351 nan 8.250 nan 0.000 0.451 169 S N -0.555 115.038 115.700 -0.179 0.000 2.556 169 S HA 0.563 5.032 4.470 -0.002 0.000 0.271 169 S C -1.573 173.084 174.600 0.095 0.000 1.135 169 S CA -0.786 57.383 58.200 -0.053 0.000 0.858 169 S CB 1.434 64.617 63.200 -0.028 0.000 1.114 169 S HN 0.191 nan 8.310 nan 0.000 0.468 170 M N 2.991 122.687 119.600 0.160 0.000 2.271 170 M HA 0.556 5.035 4.480 -0.002 0.000 0.285 170 M C -1.161 175.311 176.300 0.286 0.000 1.059 170 M CA -0.254 55.187 55.300 0.235 0.000 0.940 170 M CB 1.761 34.492 32.600 0.218 0.000 1.636 170 M HN 0.595 nan 8.290 nan 0.000 0.460 171 R N 3.609 124.289 120.500 0.300 0.000 2.692 171 R HA 0.688 5.026 4.340 -0.002 0.000 0.269 171 R C -1.711 174.713 176.300 0.208 0.000 1.030 171 R CA -0.885 55.346 56.100 0.217 0.000 0.882 171 R CB 2.402 32.897 30.300 0.325 0.000 1.250 171 R HN 0.591 nan 8.270 nan 0.000 0.465 172 I N 0.876 121.512 120.570 0.111 0.000 2.689 172 I HA 0.575 4.743 4.170 -0.002 0.000 0.299 172 I C -0.531 175.722 176.117 0.227 0.000 1.059 172 I CA -0.902 60.471 61.300 0.121 0.000 1.055 172 I CB 2.109 40.086 38.000 -0.038 0.000 1.243 172 I HN 0.696 nan 8.210 nan 0.000 0.425 173 A N 3.434 126.429 122.820 0.292 0.000 2.332 173 A HA 0.694 5.013 4.320 -0.002 0.000 0.300 173 A C -0.536 177.281 177.584 0.390 0.000 1.153 173 A CA -0.481 51.804 52.037 0.413 0.000 0.764 173 A CB 1.489 20.748 19.000 0.433 0.000 1.174 173 A HN 0.654 nan 8.150 nan 0.000 0.467 174 T N 2.214 116.922 114.554 0.258 0.000 2.841 174 T HA 0.398 4.747 4.350 -0.002 0.000 0.283 174 T C 0.927 175.541 174.700 -0.143 0.000 1.000 174 T CA -0.380 61.767 62.100 0.079 0.000 0.977 174 T CB 0.925 69.821 68.868 0.047 0.000 0.979 174 T HN 0.621 nan 8.240 nan 0.000 0.446 175 L N 5.998 126.901 121.223 -0.533 0.000 2.005 175 L HA 0.332 4.670 4.340 -0.002 0.000 0.207 175 L C 0.472 177.302 176.870 -0.068 0.000 1.072 175 L CA 1.939 56.406 54.840 -0.621 0.000 0.744 175 L CB -0.132 41.550 42.059 -0.628 0.000 0.895 175 L HN 0.467 nan 8.230 nan 0.000 0.433 176 V N -0.345 119.567 119.914 -0.004 0.000 3.001 176 V HA 0.457 4.575 4.120 -0.002 0.000 0.314 176 V C -0.898 175.202 176.094 0.010 0.000 1.099 176 V CA -0.594 61.726 62.300 0.034 0.000 0.989 176 V CB 1.958 33.745 31.823 -0.060 0.000 1.040 176 V HN 0.459 nan 8.190 nan 0.000 0.434 177 E N 2.773 122.978 120.200 0.008 0.000 2.334 177 E HA 0.443 4.791 4.350 -0.002 0.000 0.280 177 E C -1.453 175.144 176.600 -0.006 0.000 0.899 177 E CA -0.856 55.548 56.400 0.006 0.000 0.813 177 E CB 1.464 31.177 29.700 0.021 0.000 1.318 177 E HN 0.599 nan 8.360 nan 0.000 0.399 178 K N 3.076 123.464 120.400 -0.019 0.000 2.185 178 K HA 0.374 4.693 4.320 -0.002 0.000 0.271 178 K C -0.121 176.484 176.600 0.009 0.000 1.013 178 K CA -0.631 55.644 56.287 -0.021 0.000 0.943 178 K CB 1.013 33.495 32.500 -0.029 0.000 0.998 178 K HN 0.362 nan 8.250 nan 0.000 0.468 179 R N 1.243 121.750 120.500 0.012 0.000 2.347 179 R HA 0.145 4.484 4.340 -0.002 0.000 0.304 179 R C -0.146 176.175 176.300 0.034 0.000 1.072 179 R CA 0.112 56.231 56.100 0.033 0.000 0.980 179 R CB 1.075 31.403 30.300 0.046 0.000 0.986 179 R HN 0.533 nan 8.270 nan 0.000 0.448 180 T N 0.265 114.841 114.554 0.037 0.000 2.883 180 T HA 0.103 4.452 4.350 -0.002 0.000 0.301 180 T C -0.142 174.579 174.700 0.036 0.000 1.158 180 T CA -0.844 61.279 62.100 0.039 0.000 1.007 180 T CB 1.246 70.140 68.868 0.044 0.000 1.186 180 T HN 0.682 nan 8.240 nan 0.000 0.499 181 D N 0.756 121.178 120.400 0.036 0.000 2.349 181 D HA 0.101 4.739 4.640 -0.002 0.000 0.224 181 D C 0.972 177.291 176.300 0.032 0.000 1.029 181 D CA 0.225 54.244 54.000 0.032 0.000 0.879 181 D CB 0.189 41.007 40.800 0.030 0.000 0.906 181 D HN 0.201 nan 8.370 nan 0.000 0.528 182 R N -0.202 120.321 120.500 0.038 0.000 2.697 182 R HA 0.511 4.850 4.340 -0.002 0.000 0.262 182 R C 0.084 176.404 176.300 0.034 0.000 1.255 182 R CA -0.242 55.882 56.100 0.039 0.000 1.136 182 R CB 0.506 30.835 30.300 0.049 0.000 1.169 182 R HN 0.112 nan 8.270 nan 0.000 0.594 183 S N -1.121 114.601 115.700 0.036 0.000 2.671 183 S HA 0.132 4.600 4.470 -0.002 0.000 0.277 183 S C -0.499 174.124 174.600 0.038 0.000 1.165 183 S CA -0.604 57.615 58.200 0.032 0.000 0.822 183 S CB 1.248 64.465 63.200 0.027 0.000 1.150 183 S HN 0.804 nan 8.310 nan 0.000 0.479 184 N N 1.021 119.742 118.700 0.035 0.000 2.666 184 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 184 N C -0.304 175.237 175.510 0.052 0.000 1.118 184 N CA 1.055 54.130 53.050 0.042 0.000 0.722 184 N CB -1.161 37.352 38.487 0.044 0.000 1.050 184 N HN 0.773 nan 8.380 nan 0.000 0.550 185 S N 0.054 115.781 115.700 0.045 0.000 2.489 185 S HA 0.481 4.950 4.470 -0.002 0.000 0.277 185 S C 0.975 175.595 174.600 0.033 0.000 1.230 185 S CA -0.995 57.234 58.200 0.048 0.000 1.053 185 S CB 1.458 64.685 63.200 0.044 0.000 0.955 185 S HN 0.235 nan 8.310 nan 0.000 0.488 186 L N 1.894 123.136 121.223 0.031 0.000 2.529 186 L HA 0.240 4.579 4.340 -0.002 0.000 0.287 186 L C 0.486 177.341 176.870 -0.024 0.000 1.241 186 L CA 0.081 54.917 54.840 -0.006 0.000 0.857 186 L CB -0.183 41.861 42.059 -0.025 0.000 1.113 186 L HN 0.569 nan 8.230 nan 0.000 0.504 187 K N 0.871 121.237 120.400 -0.057 0.000 2.318 187 K HA 0.575 4.894 4.320 -0.002 0.000 0.249 187 K C -0.086 176.465 176.600 -0.082 0.000 0.942 187 K CA -0.388 55.869 56.287 -0.049 0.000 0.808 187 K CB 2.040 34.516 32.500 -0.041 0.000 1.189 187 K HN 0.658 nan 8.250 nan 0.000 0.428 188 G N 0.674 109.443 108.800 -0.053 0.000 2.504 188 G HA2 0.164 4.122 3.960 -0.002 0.000 0.288 188 G HA3 0.164 4.122 3.960 -0.002 0.000 0.288 188 G C -0.203 174.635 174.900 -0.103 0.000 1.182 188 G CA -0.383 44.686 45.100 -0.053 0.000 0.894 188 G HN 0.609 nan 8.290 nan 0.000 0.521 189 D N -0.578 119.721 120.400 -0.170 0.000 2.338 189 D HA 0.043 4.681 4.640 -0.002 0.000 0.208 189 D C -0.283 175.659 176.300 -0.597 0.000 0.997 189 D CA 0.956 54.711 54.000 -0.407 0.000 0.880 189 D CB 0.515 40.982 40.800 -0.554 0.000 0.980 189 D HN 0.207 nan 8.370 nan 0.000 0.509 190 F N 1.237 121.232 119.950 0.075 0.000 2.691 190 F HA 0.302 4.828 4.527 -0.002 0.000 0.371 190 F C -0.203 175.656 175.800 0.098 0.000 1.159 190 F CA -0.894 57.162 58.000 0.094 0.000 1.174 190 F CB 1.533 40.614 39.000 0.135 0.000 1.419 190 F HN -0.384 nan 8.300 nan 0.000 0.514 191 V N 2.632 122.648 119.914 0.170 0.000 2.513 191 V HA 0.715 4.833 4.120 -0.002 0.000 0.299 191 V C 0.803 176.915 176.094 0.030 0.000 1.035 191 V CA 0.005 62.362 62.300 0.095 0.000 0.889 191 V CB 1.549 33.399 31.823 0.046 0.000 0.988 191 V HN 0.721 nan 8.190 nan 0.000 0.440 192 G N 5.725 114.513 108.800 -0.020 0.000 2.705 192 G HA2 0.005 3.964 3.960 -0.002 0.000 0.214 192 G HA3 0.005 3.964 3.960 -0.002 0.000 0.214 192 G C -0.028 174.628 174.900 -0.408 0.000 1.321 192 G CA 0.950 45.926 45.100 -0.206 0.000 0.826 192 G HN 0.548 nan 8.290 nan 0.000 0.595 193 F N -1.262 118.673 119.950 -0.026 0.000 2.640 193 F HA 0.637 5.164 4.527 -0.000 0.000 0.324 193 F C 0.156 175.929 175.800 -0.045 0.000 1.077 193 F CA -1.469 56.512 58.000 -0.031 0.000 0.965 193 F CB 2.021 40.984 39.000 -0.061 0.000 1.351 193 F HN 0.134 nan 8.300 nan 0.000 0.487 194 S N 2.717 118.510 115.700 0.155 0.000 2.498 194 S HA 0.792 5.260 4.470 -0.002 0.000 0.324 194 S C -0.871 173.696 174.600 -0.054 0.000 1.071 194 S CA -0.462 57.773 58.200 0.058 0.000 1.113 194 S CB -0.283 62.980 63.200 0.105 0.000 0.976 194 S HN 0.631 nan 8.310 nan 0.000 0.462 195 I N 1.267 121.796 120.570 -0.068 0.000 2.957 195 I HA 0.658 4.827 4.170 -0.002 0.000 0.310 195 I C 0.062 176.117 176.117 -0.103 0.000 1.063 195 I CA -1.143 60.072 61.300 -0.141 0.000 1.033 195 I CB 1.526 39.424 38.000 -0.170 0.000 1.230 195 I HN 0.694 nan 8.210 nan 0.000 0.447 196 E N 2.018 122.149 120.200 -0.115 0.000 2.416 196 E HA -0.053 4.296 4.350 -0.002 0.000 0.254 196 E C -0.685 175.899 176.600 -0.027 0.000 1.241 196 E CA -0.378 55.988 56.400 -0.056 0.000 0.969 196 E CB 0.701 30.366 29.700 -0.057 0.000 0.999 196 E HN 0.724 nan 8.360 nan 0.000 0.481 197 D N 1.771 122.179 120.400 0.014 0.000 2.498 197 D HA 0.182 4.820 4.640 -0.002 0.000 0.229 197 D C -1.253 175.100 176.300 0.088 0.000 1.188 197 D CA -0.020 54.010 54.000 0.050 0.000 1.028 197 D CB -0.118 40.724 40.800 0.069 0.000 1.087 197 D HN 0.197 nan 8.370 nan 0.000 0.510 198 V N 3.462 123.416 119.914 0.067 0.000 3.126 198 V HA 0.399 4.517 4.120 -0.002 0.000 0.314 198 V C -0.876 175.299 176.094 0.136 0.000 1.138 198 V CA -1.056 61.317 62.300 0.122 0.000 1.034 198 V CB 2.857 34.738 31.823 0.096 0.000 1.075 198 V HN 0.443 nan 8.190 nan 0.000 0.442 199 W N 5.286 126.529 121.300 -0.096 0.000 2.367 199 W HA 0.513 5.171 4.660 -0.004 0.000 0.329 199 W C -0.497 175.922 176.519 -0.167 0.000 1.066 199 W CA -0.318 56.945 57.345 -0.137 0.000 1.435 199 W CB 1.138 30.498 29.460 -0.167 0.000 1.296 199 W HN 0.493 nan 8.180 nan 0.000 0.401 200 I N 4.302 124.582 120.570 -0.483 0.000 2.441 200 I HA 0.680 4.849 4.170 -0.002 0.000 0.295 200 I C -0.472 175.445 176.117 -0.333 0.000 0.994 200 I CA -0.841 60.227 61.300 -0.386 0.000 1.144 200 I CB 1.461 39.183 38.000 -0.463 0.000 1.314 200 I HN 0.009 nan 8.210 nan 0.000 0.445 201 V N 2.295 122.122 119.914 -0.144 0.000 2.914 201 V HA 1.087 5.206 4.120 -0.002 0.000 0.314 201 V C 0.191 176.416 176.094 0.219 0.000 1.084 201 V CA -0.048 62.289 62.300 0.062 0.000 0.963 201 V CB 0.739 32.520 31.823 -0.072 0.000 1.025 201 V HN 1.675 nan 8.190 nan 0.000 0.432 202 G N 0.194 109.230 108.800 0.392 0.000 2.662 202 G HA2 0.164 4.123 3.960 -0.002 0.000 0.686 202 G HA3 0.164 4.123 3.960 -0.002 0.000 0.686 202 G C 0.057 175.189 174.900 0.386 0.000 1.271 202 G CA -0.059 45.316 45.100 0.458 0.000 0.816 202 G HN 2.388 nan 8.290 nan 0.000 0.608 203 C N -0.524 118.930 119.300 0.257 0.000 4.300 203 C HA -0.113 4.346 4.460 -0.002 0.000 0.304 203 C C 2.192 177.194 174.990 0.019 0.000 1.367 203 C CA 1.332 60.435 59.018 0.141 0.000 2.032 203 C CB -2.192 25.649 27.740 0.169 0.000 1.285 203 C HN 2.640 nan 8.230 nan 0.000 0.737 204 C N -3.183 116.129 119.300 0.021 0.000 5.766 204 C HA -0.225 4.234 4.460 -0.002 0.000 0.260 204 C C 0.435 175.322 174.990 -0.172 0.000 1.803 204 C CA 1.120 60.081 59.018 -0.096 0.000 1.580 204 C CB -2.117 25.533 27.740 -0.150 0.000 2.585 204 C HN 0.848 nan 8.230 nan 0.000 0.541 205 Y N 2.111 122.460 120.300 0.081 0.000 2.544 205 Y HA 0.390 4.939 4.550 -0.002 0.000 0.330 205 Y C 0.620 176.595 175.900 0.126 0.000 1.136 205 Y CA 1.132 59.261 58.100 0.048 0.000 1.417 205 Y CB 0.144 38.592 38.460 -0.021 0.000 1.229 205 Y HN 0.339 nan 8.280 nan 0.000 0.532 206 D N 1.191 121.735 120.400 0.240 0.000 2.423 206 D HA 0.344 4.983 4.640 -0.002 0.000 0.255 206 D C -1.055 175.509 176.300 0.441 0.000 1.174 206 D CA 0.037 54.206 54.000 0.281 0.000 1.008 206 D CB 0.562 41.475 40.800 0.189 0.000 1.101 206 D HN 0.309 nan 8.370 nan 0.000 0.516 207 F N 2.265 122.371 119.950 0.260 0.000 2.719 207 F HA 0.183 4.708 4.527 -0.004 0.000 0.423 207 F C -0.721 175.208 175.800 0.215 0.000 1.246 207 F CA -0.491 57.701 58.000 0.319 0.000 1.085 207 F CB -1.120 38.181 39.000 0.503 0.000 2.356 207 F HN 0.589 nan 8.300 nan 0.000 0.469 208 N N 2.684 121.450 118.700 0.111 0.000 2.929 208 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 208 N C 0.065 175.519 175.510 -0.093 0.000 1.095 208 N CA 1.050 54.062 53.050 -0.065 0.000 0.670 208 N CB -0.847 37.497 38.487 -0.238 0.000 0.968 208 N HN 0.684 nan 8.380 nan 0.000 0.564 209 E N -1.363 118.829 120.200 -0.012 0.000 2.971 209 E HA -0.240 4.109 4.350 -0.002 0.000 0.271 209 E C -0.231 176.306 176.600 -0.105 0.000 1.053 209 E CA 1.143 57.518 56.400 -0.042 0.000 0.817 209 E CB -0.474 29.183 29.700 -0.072 0.000 1.410 209 E HN 0.521 nan 8.360 nan 0.000 0.445 210 M N -0.368 119.167 119.600 -0.108 0.000 2.277 210 M HA 0.171 4.649 4.480 -0.002 0.000 0.350 210 M C 0.893 177.192 176.300 -0.002 0.000 1.180 210 M CA -0.111 54.977 55.300 -0.353 0.000 1.103 210 M CB -0.209 32.087 32.600 -0.506 0.000 1.577 210 M HN 0.152 nan 8.290 nan 0.000 0.459 211 F N -0.635 119.381 119.950 0.109 0.000 2.973 211 F HA -0.348 4.178 4.527 -0.003 0.000 0.299 211 F C 1.362 177.289 175.800 0.213 0.000 0.737 211 F CA 0.497 58.600 58.000 0.172 0.000 1.151 211 F CB -1.586 37.523 39.000 0.183 0.000 1.440 211 F HN 0.653 nan 8.300 nan 0.000 0.367 212 R N 1.336 121.975 120.500 0.232 0.000 2.083 212 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 212 R C 1.973 178.382 176.300 0.182 0.000 1.137 212 R CA 2.042 58.246 56.100 0.174 0.000 0.951 212 R CB -0.533 29.817 30.300 0.083 0.000 0.851 212 R HN 0.682 nan 8.270 nan 0.000 0.434 213 D N -0.240 120.273 120.400 0.188 0.000 2.348 213 D HA -0.134 4.505 4.640 -0.002 0.000 0.216 213 D C 0.550 177.011 176.300 0.269 0.000 0.970 213 D CA 0.081 54.194 54.000 0.189 0.000 0.889 213 D CB -0.226 40.681 40.800 0.178 0.000 0.912 213 D HN -0.025 nan 8.370 nan 0.000 0.524 214 F N 2.811 122.855 119.950 0.157 0.000 2.518 214 F HA 0.045 4.570 4.527 -0.002 0.000 0.359 214 F C 1.014 176.875 175.800 0.102 0.000 1.118 214 F CA -0.763 57.329 58.000 0.154 0.000 1.287 214 F CB 0.892 40.025 39.000 0.221 0.000 1.132 214 F HN -0.318 nan 8.300 nan 0.000 0.587 215 D N 2.528 122.654 120.400 -0.456 0.000 2.081 215 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 215 D C 0.727 176.650 176.300 -0.628 0.000 0.986 215 D CA 1.909 55.561 54.000 -0.580 0.000 0.837 215 D CB -0.535 39.783 40.800 -0.803 0.000 0.985 215 D HN 0.599 nan 8.370 nan 0.000 0.448 216 H N -0.951 117.699 119.070 -0.699 0.000 2.408 216 H HA 0.375 4.931 4.556 0.000 0.000 0.352 216 H C 0.111 175.371 175.328 -0.113 0.000 1.607 216 H CA -0.910 54.911 56.048 -0.377 0.000 1.445 216 H CB 0.196 29.681 29.762 -0.460 0.000 1.664 216 H HN -0.074 nan 8.280 nan 0.000 0.605 217 V N -0.935 119.031 119.914 0.088 0.000 2.357 217 V HA 0.799 4.918 4.120 -0.002 0.000 0.284 217 V C -0.067 176.050 176.094 0.038 0.000 1.018 217 V CA -0.715 61.631 62.300 0.076 0.000 0.841 217 V CB 0.161 31.966 31.823 -0.030 0.000 0.991 217 V HN 0.990 nan 8.190 nan 0.000 0.437 218 A N 4.960 127.838 122.820 0.096 0.000 2.306 218 A HA 0.954 5.272 4.320 -0.002 0.000 0.330 218 A C 0.188 177.726 177.584 -0.078 0.000 1.146 218 A CA -0.108 51.946 52.037 0.028 0.000 0.827 218 A CB 1.417 20.460 19.000 0.072 0.000 1.178 218 A HN 2.277 nan 8.150 nan 0.000 0.490 219 V N 2.094 121.953 119.914 -0.092 0.000 2.607 219 V HA 0.595 4.714 4.120 -0.002 0.000 0.289 219 V C 0.364 176.357 176.094 -0.168 0.000 1.053 219 V CA -0.633 61.595 62.300 -0.121 0.000 0.996 219 V CB 0.749 32.466 31.823 -0.176 0.000 0.995 219 V HN 1.153 nan 8.190 nan 0.000 0.476 220 L N 2.727 123.850 121.223 -0.166 0.000 2.488 220 L HA 0.937 5.276 4.340 -0.002 0.000 0.249 220 L C 0.044 176.810 176.870 -0.174 0.000 1.151 220 L CA -0.433 54.274 54.840 -0.223 0.000 0.806 220 L CB 1.488 43.350 42.059 -0.329 0.000 1.261 220 L HN 0.592 nan 8.230 nan 0.000 0.484 221 S N -0.722 114.884 115.700 -0.157 0.000 2.568 221 S HA 0.309 4.778 4.470 -0.002 0.000 0.293 221 S C 0.145 174.700 174.600 -0.074 0.000 1.089 221 S CA -0.642 57.497 58.200 -0.101 0.000 0.945 221 S CB 1.802 64.966 63.200 -0.061 0.000 1.077 221 S HN 0.718 nan 8.310 nan 0.000 0.485 222 D N 1.617 121.979 120.400 -0.062 0.000 2.149 222 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 222 D C 1.971 178.262 176.300 -0.016 0.000 0.990 222 D CA 1.328 55.301 54.000 -0.044 0.000 0.839 222 D CB -0.202 40.571 40.800 -0.044 0.000 0.948 222 D HN 0.562 nan 8.370 nan 0.000 0.460 223 A N 2.177 124.991 122.820 -0.010 0.000 1.837 223 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 223 A C 2.532 180.108 177.584 -0.014 0.000 1.210 223 A CA 2.682 54.728 52.037 0.014 0.000 0.632 223 A CB -1.207 17.829 19.000 0.061 0.000 0.843 223 A HN 0.247 nan 8.150 nan 0.000 0.448 224 A N -0.856 121.985 122.820 0.034 0.000 1.971 224 A HA -0.291 4.028 4.320 -0.002 0.000 0.222 224 A C 2.244 180.000 177.584 0.286 0.000 1.182 224 A CA 2.237 54.306 52.037 0.053 0.000 0.649 224 A CB -0.588 18.456 19.000 0.074 0.000 0.818 224 A HN 0.602 nan 8.150 nan 0.000 0.458 225 R N -0.772 119.884 120.500 0.260 0.000 2.082 225 R HA -0.152 4.187 4.340 -0.002 0.000 0.228 225 R C 2.283 178.717 176.300 0.223 0.000 1.140 225 R CA 1.951 58.310 56.100 0.431 0.000 0.920 225 R CB -0.351 30.023 30.300 0.123 0.000 0.828 225 R HN 0.457 nan 8.270 nan 0.000 0.430 226 K N 0.689 121.116 120.400 0.044 0.000 2.013 226 K HA -0.251 4.068 4.320 -0.002 0.000 0.225 226 K C 2.032 178.562 176.600 -0.116 0.000 1.056 226 K CA 1.868 58.135 56.287 -0.032 0.000 0.971 226 K CB -0.214 32.255 32.500 -0.052 0.000 0.731 226 K HN -0.079 nan 8.250 nan 0.000 0.450 227 K N 0.138 120.361 120.400 -0.295 0.000 2.113 227 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 227 K C 1.673 178.000 176.600 -0.455 0.000 1.047 227 K CA 1.405 57.373 56.287 -0.530 0.000 0.928 227 K CB -0.440 31.422 32.500 -1.064 0.000 0.716 227 K HN 0.145 nan 8.250 nan 0.000 0.446 228 F N 1.050 120.891 119.950 -0.181 0.000 2.754 228 F HA 0.009 4.536 4.527 0.000 0.000 0.298 228 F C 1.538 177.183 175.800 -0.258 0.000 1.234 228 F CA 0.430 58.250 58.000 -0.300 0.000 1.460 228 F CB -0.414 38.320 39.000 -0.443 0.000 1.120 228 F HN 0.129 nan 8.300 nan 0.000 0.592 229 E N -0.129 120.074 120.200 0.005 0.000 3.489 229 E HA 0.256 4.604 4.350 -0.002 0.000 0.155 229 E C 0.503 177.105 176.600 0.002 0.000 0.892 229 E CA -0.350 56.043 56.400 -0.012 0.000 0.997 229 E CB 0.954 30.646 29.700 -0.013 0.000 1.900 229 E HN 0.073 nan 8.360 nan 0.000 0.372 230 K N 0.026 120.424 120.400 -0.003 0.000 2.438 230 K HA 0.338 4.656 4.320 -0.002 0.000 0.206 230 K C -0.488 176.111 176.600 -0.002 0.000 1.081 230 K CA -0.074 56.213 56.287 -0.000 0.000 1.053 230 K CB 2.079 34.578 32.500 -0.002 0.000 0.908 230 K HN 0.207 nan 8.250 nan 0.000 0.556 231 V N 0.000 119.912 119.914 -0.004 0.000 2.409 231 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 231 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 231 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556