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 2aal_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.511 177.300 0.352 0.000 1.155 1 P CA 0.000 63.190 63.100 0.150 0.000 0.800 1 P CB 0.000 31.840 31.700 0.234 0.000 0.726 2 L N 0.446 121.962 121.223 0.488 0.000 2.333 2 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 2 L C -1.479 175.541 176.870 0.251 0.000 1.004 2 L CA -0.565 54.529 54.840 0.424 0.000 0.820 2 L CB 1.171 43.495 42.059 0.442 0.000 1.247 2 L HN 0.306 nan 8.230 nan 0.000 0.416 3 L N 5.619 126.959 121.223 0.195 0.000 2.298 3 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 3 L C -0.450 176.389 176.870 -0.052 0.000 1.013 3 L CA -0.088 54.762 54.840 0.016 0.000 0.824 3 L CB 1.428 43.526 42.059 0.064 0.000 1.221 3 L HN 0.530 nan 8.230 nan 0.000 0.418 4 K N 4.453 124.748 120.400 -0.176 0.000 2.307 4 K HA 0.562 4.882 4.320 -0.000 0.000 0.263 4 K C -1.262 175.193 176.600 -0.241 0.000 0.973 4 K CA -0.482 55.755 56.287 -0.084 0.000 0.846 4 K CB 1.551 34.050 32.500 -0.001 0.000 1.100 4 K HN 0.135 nan 8.250 nan 0.000 0.438 5 F N 1.301 121.282 119.950 0.051 0.000 2.421 5 F HA 0.261 4.788 4.527 -0.000 0.000 0.337 5 F C 0.473 176.283 175.800 0.017 0.000 1.105 5 F CA -0.593 57.425 58.000 0.031 0.000 1.049 5 F CB 1.338 40.350 39.000 0.020 0.000 1.139 5 F HN 0.345 nan 8.300 nan 0.000 0.479 6 D N 4.854 125.351 120.400 0.161 0.000 2.408 6 D HA 0.487 5.127 4.640 -0.000 0.000 0.243 6 D C -0.739 175.591 176.300 0.050 0.000 1.075 6 D CA -0.149 53.932 54.000 0.136 0.000 0.832 6 D CB 1.986 42.818 40.800 0.053 0.000 1.162 6 D HN 0.489 nan 8.370 nan 0.000 0.515 7 L N -1.406 119.842 121.223 0.042 0.000 2.359 7 L HA 0.660 5.000 4.340 -0.000 0.000 0.256 7 L C -1.029 175.761 176.870 -0.134 0.000 1.026 7 L CA -0.996 53.800 54.840 -0.074 0.000 0.828 7 L CB 1.389 43.442 42.059 -0.010 0.000 1.406 7 L HN -0.030 nan 8.230 nan 0.000 0.413 8 F N 0.324 120.324 119.950 0.083 0.000 2.389 8 F HA 0.436 4.963 4.527 -0.000 0.000 0.337 8 F C 0.376 176.205 175.800 0.049 0.000 1.112 8 F CA 0.009 58.066 58.000 0.095 0.000 1.192 8 F CB 0.301 39.365 39.000 0.107 0.000 1.185 8 F HN 0.304 nan 8.300 nan 0.000 0.552 9 Y N 0.517 120.982 120.300 0.275 0.000 2.607 9 Y HA 0.315 4.865 4.550 0.000 0.000 0.348 9 Y C 1.349 177.323 175.900 0.123 0.000 1.261 9 Y CA 1.379 59.564 58.100 0.142 0.000 1.480 9 Y CB 0.301 38.826 38.460 0.108 0.000 1.358 9 Y HN 0.733 nan 8.280 nan 0.000 0.630 10 G N 0.873 109.855 108.800 0.304 0.000 2.551 10 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.186 10 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.186 10 G C 0.029 174.997 174.900 0.113 0.000 1.002 10 G CA -0.695 44.508 45.100 0.172 0.000 0.723 10 G HN 0.493 nan 8.290 nan 0.000 0.481 11 R N 1.739 122.298 120.500 0.099 0.000 2.490 11 R HA 0.544 4.884 4.340 -0.000 0.000 0.278 11 R C 1.117 177.448 176.300 0.051 0.000 1.069 11 R CA 0.361 56.494 56.100 0.055 0.000 1.080 11 R CB 0.785 31.100 30.300 0.023 0.000 1.030 11 R HN 0.347 nan 8.270 nan 0.000 0.491 12 T N -1.147 113.426 114.554 0.032 0.000 2.795 12 T HA -0.033 4.317 4.350 -0.000 0.000 0.314 12 T C 0.741 175.448 174.700 0.012 0.000 1.069 12 T CA -0.607 61.507 62.100 0.024 0.000 1.071 12 T CB 0.590 69.466 68.868 0.014 0.000 0.988 12 T HN 0.446 nan 8.240 nan 0.000 0.543 13 D N 1.494 121.901 120.400 0.011 0.000 2.158 13 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 13 D C 2.311 178.602 176.300 -0.014 0.000 0.995 13 D CA 1.841 55.840 54.000 -0.002 0.000 0.846 13 D CB -0.802 39.999 40.800 0.002 0.000 0.941 13 D HN 0.777 nan 8.370 nan 0.000 0.456 14 A N 0.521 123.335 122.820 -0.010 0.000 1.930 14 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 14 A C 2.130 179.699 177.584 -0.024 0.000 1.175 14 A CA 1.260 53.287 52.037 -0.016 0.000 0.627 14 A CB -0.517 18.477 19.000 -0.010 0.000 0.815 14 A HN 0.203 nan 8.150 nan 0.000 0.443 15 Q N -0.515 119.274 119.800 -0.019 0.000 2.119 15 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 15 Q C 1.981 177.952 176.000 -0.050 0.000 0.972 15 Q CA 1.413 57.202 55.803 -0.025 0.000 0.847 15 Q CB -0.299 28.433 28.738 -0.010 0.000 0.903 15 Q HN 0.748 nan 8.270 nan 0.000 0.433 16 I N 0.610 121.148 120.570 -0.054 0.000 2.142 16 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 16 I C 2.367 178.416 176.117 -0.114 0.000 1.078 16 I CA 1.117 62.361 61.300 -0.094 0.000 1.343 16 I CB -0.213 37.740 38.000 -0.079 0.000 1.046 16 I HN 0.066 nan 8.210 nan 0.000 0.405 17 K N 0.770 121.123 120.400 -0.079 0.000 2.152 17 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 17 K C 2.221 178.778 176.600 -0.072 0.000 1.048 17 K CA 1.672 57.914 56.287 -0.075 0.000 0.933 17 K CB -0.362 32.108 32.500 -0.049 0.000 0.721 17 K HN 0.122 nan 8.250 nan 0.000 0.447 18 S N -0.165 115.498 115.700 -0.061 0.000 2.368 18 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 18 S C 1.629 176.190 174.600 -0.066 0.000 1.029 18 S CA 1.014 59.185 58.200 -0.048 0.000 0.988 18 S CB -0.370 62.808 63.200 -0.037 0.000 0.838 18 S HN 0.421 nan 8.310 nan 0.000 0.462 19 L N 1.467 122.625 121.223 -0.108 0.000 2.017 19 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 19 L C 2.094 178.839 176.870 -0.209 0.000 1.073 19 L CA 1.841 56.586 54.840 -0.159 0.000 0.745 19 L CB -1.213 40.709 42.059 -0.229 0.000 0.894 19 L HN 0.412 nan 8.230 nan 0.000 0.432 20 L N -0.221 120.849 121.223 -0.254 0.000 2.046 20 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 20 L C 2.369 179.228 176.870 -0.019 0.000 1.077 20 L CA 1.437 56.152 54.840 -0.208 0.000 0.747 20 L CB -0.716 41.235 42.059 -0.180 0.000 0.896 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 D N 0.222 120.614 120.400 -0.015 0.000 2.117 21 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 21 D C 2.228 178.568 176.300 0.067 0.000 0.987 21 D CA 1.499 55.526 54.000 0.046 0.000 0.829 21 D CB -0.071 40.739 40.800 0.017 0.000 0.961 21 D HN 0.296 nan 8.370 nan 0.000 0.460 22 A N 0.997 123.833 122.820 0.027 0.000 1.877 22 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 22 A C 2.306 179.932 177.584 0.069 0.000 1.186 22 A CA 2.307 54.360 52.037 0.028 0.000 0.620 22 A CB -0.773 18.228 19.000 0.002 0.000 0.822 22 A HN 0.237 nan 8.150 nan 0.000 0.443 23 A N -1.131 121.760 122.820 0.119 0.000 1.898 23 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 23 A C 2.048 179.799 177.584 0.279 0.000 1.181 23 A CA 2.095 54.280 52.037 0.247 0.000 0.620 23 A CB -0.835 18.439 19.000 0.458 0.000 0.819 23 A HN 0.745 nan 8.150 nan 0.000 0.442 24 H N -0.213 118.936 119.070 0.131 0.000 2.353 24 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 24 H C 2.169 177.523 175.328 0.044 0.000 1.090 24 H CA 1.789 57.887 56.048 0.083 0.000 1.327 24 H CB -0.691 29.098 29.762 0.044 0.000 1.383 24 H HN 0.314 nan 8.280 nan 0.000 0.508 25 G N 0.062 108.829 108.800 -0.055 0.000 2.476 25 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 25 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 25 G C 1.935 176.785 174.900 -0.084 0.000 1.164 25 G CA 1.305 46.341 45.100 -0.106 0.000 0.768 25 G HN 0.630 nan 8.290 nan 0.000 0.560 26 A N 0.264 123.083 122.820 -0.001 0.000 1.902 26 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 26 A C 2.316 179.942 177.584 0.070 0.000 1.181 26 A CA 2.008 54.067 52.037 0.037 0.000 0.623 26 A CB -0.408 18.616 19.000 0.040 0.000 0.818 26 A HN 0.360 nan 8.150 nan 0.000 0.443 27 M N 0.176 119.797 119.600 0.035 0.000 2.067 27 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 27 M C 2.061 178.126 176.300 -0.390 0.000 1.069 27 M CA 2.022 57.074 55.300 -0.412 0.000 1.117 27 M CB -0.772 31.585 32.600 -0.405 0.000 1.334 27 M HN 0.228 nan 8.290 nan 0.000 0.407 28 V N 0.968 120.706 119.914 -0.293 0.000 2.332 28 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 28 V C 2.168 178.195 176.094 -0.111 0.000 1.055 28 V CA 2.273 64.447 62.300 -0.210 0.000 1.038 28 V CB -1.029 30.611 31.823 -0.304 0.000 0.651 28 V HN 0.451 nan 8.190 nan 0.000 0.450 29 D N 0.065 120.402 120.400 -0.105 0.000 2.117 29 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 29 D C 2.122 178.412 176.300 -0.017 0.000 0.987 29 D CA 1.654 55.625 54.000 -0.050 0.000 0.829 29 D CB -0.059 40.717 40.800 -0.040 0.000 0.961 29 D HN 0.401 nan 8.370 nan 0.000 0.460 30 A N -0.827 121.968 122.820 -0.042 0.000 1.930 30 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 30 A C 1.685 179.407 177.584 0.229 0.000 1.176 30 A CA 0.726 52.782 52.037 0.031 0.000 0.632 30 A CB -0.427 18.545 19.000 -0.046 0.000 0.819 30 A HN 0.222 nan 8.150 nan 0.000 0.445 31 F N -0.964 118.936 119.950 -0.083 0.000 2.717 31 F HA 0.330 4.857 4.527 -0.000 0.000 0.295 31 F C 1.829 177.578 175.800 -0.086 0.000 1.117 31 F CA -0.227 57.709 58.000 -0.108 0.000 1.361 31 F CB -0.819 38.087 39.000 -0.158 0.000 1.112 31 F HN 0.333 nan 8.300 nan 0.000 0.594 32 G N 1.813 110.674 108.800 0.101 0.000 2.295 32 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.287 32 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.287 32 G C 0.060 174.973 174.900 0.021 0.000 1.055 32 G CA 0.324 45.444 45.100 0.034 0.000 0.922 32 G HN 0.451 nan 8.290 nan 0.000 0.503 33 V N -3.264 116.666 119.914 0.026 0.000 2.966 33 V HA 0.904 5.024 4.120 -0.000 0.000 0.317 33 V C -1.467 174.625 176.094 -0.003 0.000 1.070 33 V CA -2.829 59.480 62.300 0.015 0.000 1.008 33 V CB 1.390 33.237 31.823 0.041 0.000 1.070 33 V HN 0.079 nan 8.190 nan 0.000 0.457 34 P HA 0.244 nan 4.420 nan 0.000 0.267 34 P C 0.684 177.990 177.300 0.011 0.000 1.200 34 P CA 0.452 63.547 63.100 -0.008 0.000 0.772 34 P CB 0.808 32.494 31.700 -0.022 0.000 0.855 35 A N 3.258 126.087 122.820 0.014 0.000 2.076 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 35 A C 1.370 179.044 177.584 0.150 0.000 1.160 35 A CA 1.764 53.841 52.037 0.067 0.000 0.653 35 A CB -1.039 17.984 19.000 0.039 0.000 0.801 35 A HN 0.713 nan 8.150 nan 0.000 0.455 36 N N -0.552 118.168 118.700 0.034 0.000 2.268 36 N HA 0.036 4.776 4.740 -0.000 0.000 0.204 36 N C -0.188 175.252 175.510 -0.116 0.000 1.124 36 N CA 0.329 53.353 53.050 -0.044 0.000 0.838 36 N CB -0.349 38.099 38.487 -0.064 0.000 0.994 36 N HN 0.218 nan 8.380 nan 0.000 0.489 37 D N 1.261 121.643 120.400 -0.031 0.000 2.671 37 D HA 0.016 4.656 4.640 -0.000 0.000 0.228 37 D C -0.650 175.639 176.300 -0.018 0.000 1.102 37 D CA -0.049 53.941 54.000 -0.017 0.000 1.044 37 D CB -0.302 40.523 40.800 0.041 0.000 1.113 37 D HN 0.235 nan 8.370 nan 0.000 0.480 38 R N 2.576 122.793 120.500 -0.470 0.000 2.371 38 R HA 0.302 4.642 4.340 -0.000 0.000 0.312 38 R C -1.531 174.297 176.300 -0.786 0.000 0.980 38 R CA -0.667 55.111 56.100 -0.537 0.000 0.867 38 R CB 0.354 30.211 30.300 -0.738 0.000 1.163 38 R HN 0.076 nan 8.270 nan 0.000 0.492 39 Y N 2.878 123.214 120.300 0.060 0.000 2.349 39 Y HA 0.333 4.883 4.550 -0.000 0.000 0.324 39 Y C -0.523 175.468 175.900 0.152 0.000 1.005 39 Y CA -0.655 57.525 58.100 0.134 0.000 1.240 39 Y CB 2.100 40.708 38.460 0.247 0.000 1.117 39 Y HN 0.408 nan 8.280 nan 0.000 0.463 40 Q N 1.625 121.547 119.800 0.203 0.000 2.359 40 Q HA 0.704 5.044 4.340 -0.000 0.000 0.274 40 Q C -0.855 175.272 176.000 0.213 0.000 1.074 40 Q CA -1.099 54.852 55.803 0.247 0.000 0.810 40 Q CB 3.247 32.135 28.738 0.249 0.000 1.342 40 Q HN 0.672 nan 8.270 nan 0.000 0.427 41 T N -2.176 112.526 114.554 0.248 0.000 2.906 41 T HA 0.778 5.128 4.350 -0.000 0.000 0.295 41 T C -0.761 174.087 174.700 0.248 0.000 1.061 41 T CA -0.701 61.511 62.100 0.187 0.000 1.000 41 T CB 1.500 70.445 68.868 0.130 0.000 1.103 41 T HN 0.271 nan 8.240 nan 0.000 0.486 42 V N 1.974 121.969 119.914 0.136 0.000 2.531 42 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 42 V C -0.377 175.720 176.094 0.004 0.000 1.034 42 V CA -0.761 61.602 62.300 0.105 0.000 0.865 42 V CB 2.008 33.831 31.823 0.001 0.000 0.995 42 V HN 1.108 nan 8.190 nan 0.000 0.424 43 S N 4.648 120.339 115.700 -0.015 0.000 2.449 43 S HA 0.541 5.011 4.470 -0.000 0.000 0.310 43 S C -0.585 173.803 174.600 -0.353 0.000 1.096 43 S CA -0.711 57.385 58.200 -0.173 0.000 1.095 43 S CB 1.348 64.473 63.200 -0.126 0.000 1.007 43 S HN 0.739 nan 8.310 nan 0.000 0.474 44 Q N 1.879 121.356 119.800 -0.539 0.000 2.256 44 Q HA 0.435 4.775 4.340 -0.000 0.000 0.257 44 Q C -1.097 174.384 176.000 -0.865 0.000 0.936 44 Q CA -0.538 54.806 55.803 -0.765 0.000 0.903 44 Q CB 1.312 29.309 28.738 -1.235 0.000 1.263 44 Q HN 0.662 nan 8.270 nan 0.000 0.440 45 H N 0.357 119.275 119.070 -0.253 0.000 2.524 45 H HA 0.347 4.903 4.556 -0.000 0.000 0.353 45 H C -0.634 174.985 175.328 0.485 0.000 1.136 45 H CA -0.812 55.298 56.048 0.103 0.000 1.193 45 H CB 1.283 31.030 29.762 -0.025 0.000 1.558 45 H HN 0.360 nan 8.280 nan 0.000 0.515 46 R N 2.952 123.790 120.500 0.564 0.000 2.738 46 R HA 0.039 4.379 4.340 -0.000 0.000 0.268 46 R C -1.608 174.945 176.300 0.422 0.000 1.062 46 R CA -1.198 55.161 56.100 0.433 0.000 1.158 46 R CB -0.066 30.388 30.300 0.257 0.000 1.046 46 R HN 0.505 nan 8.270 nan 0.000 0.493 47 P HA -0.155 nan 4.420 nan 0.000 0.217 47 P C 0.840 178.218 177.300 0.130 0.000 1.148 47 P CA 1.456 64.545 63.100 -0.018 0.000 0.828 47 P CB 0.140 31.757 31.700 -0.138 0.000 0.783 48 G N -0.814 108.075 108.800 0.147 0.000 2.985 48 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.209 48 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.209 48 G C 0.997 176.000 174.900 0.172 0.000 1.165 48 G CA -0.066 45.115 45.100 0.136 0.000 0.776 48 G HN 0.276 nan 8.290 nan 0.000 0.541 49 E N -0.140 120.207 120.200 0.246 0.000 2.502 49 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 49 E C 0.344 176.927 176.600 -0.029 0.000 1.062 49 E CA 0.302 56.795 56.400 0.156 0.000 0.867 49 E CB 0.125 29.993 29.700 0.281 0.000 0.888 49 E HN 0.402 nan 8.360 nan 0.000 0.510 50 M N 0.802 120.442 119.600 0.067 0.000 2.386 50 M HA 0.354 4.834 4.480 -0.000 0.000 0.293 50 M C -1.158 175.207 176.300 0.108 0.000 1.120 50 M CA -0.797 54.456 55.300 -0.079 0.000 0.909 50 M CB 2.980 35.345 32.600 -0.393 0.000 1.661 50 M HN -0.316 nan 8.290 nan 0.000 0.452 51 V N 4.599 124.536 119.914 0.039 0.000 2.407 51 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 51 V C -0.735 175.380 176.094 0.036 0.000 1.018 51 V CA -0.472 61.868 62.300 0.066 0.000 0.842 51 V CB 1.754 33.604 31.823 0.045 0.000 0.996 51 V HN 0.717 nan 8.190 nan 0.000 0.426 52 L N 5.304 126.564 121.223 0.061 0.000 2.442 52 L HA 0.529 4.869 4.340 -0.000 0.000 0.261 52 L C 0.379 177.284 176.870 0.057 0.000 1.000 52 L CA -0.179 54.686 54.840 0.041 0.000 0.882 52 L CB 1.559 43.636 42.059 0.030 0.000 1.207 52 L HN 0.623 nan 8.230 nan 0.000 0.443 53 E N 1.499 121.725 120.200 0.044 0.000 4.111 53 E HA 0.188 4.538 4.350 -0.000 0.000 0.312 53 E C -0.293 176.343 176.600 0.060 0.000 1.208 53 E CA -0.303 56.125 56.400 0.045 0.000 1.785 53 E CB 0.712 30.429 29.700 0.028 0.000 1.660 53 E HN 0.617 nan 8.360 nan 0.000 0.734 54 D N -1.656 118.769 120.400 0.042 0.000 2.563 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 54 D C -0.455 175.833 176.300 -0.020 0.000 1.400 54 D CA -0.023 54.008 54.000 0.053 0.000 0.800 54 D CB -0.079 40.737 40.800 0.026 0.000 1.145 54 D HN 0.355 nan 8.370 nan 0.000 0.501 55 T N 0.468 115.014 114.554 -0.013 0.000 3.935 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.346 55 T C 1.363 176.027 174.700 -0.060 0.000 0.758 55 T CA 1.500 63.584 62.100 -0.027 0.000 1.874 55 T CB -1.981 66.878 68.868 -0.014 0.000 1.875 55 T HN 1.220 nan 8.240 nan 0.000 0.802 56 G N -0.320 108.436 108.800 -0.073 0.000 2.166 56 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 56 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 56 G C 0.744 175.553 174.900 -0.151 0.000 0.986 56 G CA 0.526 45.571 45.100 -0.090 0.000 0.683 56 G HN 0.670 nan 8.290 nan 0.000 0.527 57 L N -0.134 120.932 121.223 -0.261 0.000 2.395 57 L HA 0.349 4.689 4.340 -0.000 0.000 0.218 57 L C 2.175 178.750 176.870 -0.492 0.000 1.130 57 L CA 1.078 55.658 54.840 -0.434 0.000 0.826 57 L CB -0.076 41.554 42.059 -0.715 0.000 0.941 57 L HN 1.107 nan 8.230 nan 0.000 0.451 58 G N -0.929 107.650 108.800 -0.368 0.000 2.164 58 G HA2 -0.273 3.688 3.960 -0.000 0.000 0.212 58 G HA3 -0.273 3.688 3.960 -0.000 0.000 0.212 58 G C -0.207 174.626 174.900 -0.111 0.000 1.031 58 G CA -0.667 44.314 45.100 -0.197 0.000 0.730 58 G HN 0.312 nan 8.290 nan 0.000 0.501 59 Y N 0.202 120.502 120.300 0.001 0.000 2.341 59 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 59 Y C 1.320 177.224 175.900 0.008 0.000 0.997 59 Y CA -0.562 57.539 58.100 0.002 0.000 1.149 59 Y CB 1.690 40.149 38.460 -0.001 0.000 1.171 59 Y HN 0.245 nan 8.280 nan 0.000 0.494 60 G N 5.741 114.628 108.800 0.144 0.000 2.519 60 G HA2 0.215 4.175 3.960 -0.000 0.000 0.306 60 G HA3 0.215 4.175 3.960 -0.000 0.000 0.306 60 G C 0.003 174.951 174.900 0.081 0.000 0.965 60 G CA -0.760 44.392 45.100 0.087 0.000 1.291 60 G HN 0.500 nan 8.290 nan 0.000 0.450 61 R N 1.259 121.808 120.500 0.083 0.000 2.500 61 R HA 0.556 4.896 4.340 -0.000 0.000 0.275 61 R C 0.364 176.708 176.300 0.073 0.000 1.051 61 R CA -0.315 55.834 56.100 0.082 0.000 1.088 61 R CB 1.370 31.728 30.300 0.097 0.000 1.063 61 R HN 0.611 nan 8.270 nan 0.000 0.511 62 S N -1.224 114.525 115.700 0.082 0.000 2.811 62 S HA 0.173 4.643 4.470 -0.000 0.000 0.311 62 S C 0.821 175.492 174.600 0.118 0.000 1.152 62 S CA -0.285 57.958 58.200 0.072 0.000 0.864 62 S CB 1.345 64.577 63.200 0.054 0.000 1.226 62 S HN 0.544 nan 8.310 nan 0.000 0.541 63 S N -0.189 115.556 115.700 0.074 0.000 2.555 63 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 63 S C 1.534 176.285 174.600 0.251 0.000 0.978 63 S CA 0.397 58.661 58.200 0.107 0.000 0.934 63 S CB -0.814 62.327 63.200 -0.099 0.000 0.766 63 S HN 1.190 nan 8.310 nan 0.000 0.533 64 A N 1.039 123.956 122.820 0.160 0.000 2.238 64 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 64 A C 0.936 178.602 177.584 0.137 0.000 1.177 64 A CA -0.029 52.091 52.037 0.139 0.000 0.804 64 A CB -0.614 18.432 19.000 0.077 0.000 0.823 64 A HN 0.495 nan 8.150 nan 0.000 0.482 65 V N 0.941 120.960 119.914 0.175 0.000 2.720 65 V HA 0.148 4.268 4.120 -0.000 0.000 0.307 65 V C -0.258 175.867 176.094 0.050 0.000 1.071 65 V CA 0.703 63.067 62.300 0.107 0.000 1.199 65 V CB 0.951 32.852 31.823 0.130 0.000 0.900 65 V HN 0.188 nan 8.190 nan 0.000 0.494 66 V N 7.874 127.811 119.914 0.039 0.000 2.444 66 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 66 V C -0.296 175.825 176.094 0.045 0.000 1.022 66 V CA -0.664 61.676 62.300 0.067 0.000 0.850 66 V CB 1.404 33.300 31.823 0.121 0.000 0.992 66 V HN 0.797 nan 8.190 nan 0.000 0.426 67 L N 6.572 127.809 121.223 0.024 0.000 2.272 67 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 67 L C -0.888 175.973 176.870 -0.014 0.000 1.032 67 L CA -0.232 54.600 54.840 -0.014 0.000 0.810 67 L CB 1.348 43.369 42.059 -0.063 0.000 1.205 67 L HN 0.627 nan 8.230 nan 0.000 0.422 68 L N 5.246 126.430 121.223 -0.065 0.000 2.333 68 L HA 0.740 5.080 4.340 -0.000 0.000 0.280 68 L C -0.479 176.320 176.870 -0.119 0.000 1.004 68 L CA 0.072 54.784 54.840 -0.212 0.000 0.820 68 L CB 1.789 43.720 42.059 -0.214 0.000 1.247 68 L HN 0.812 nan 8.230 nan 0.000 0.416 69 T N 2.346 116.815 114.554 -0.141 0.000 2.797 69 T HA 0.762 5.112 4.350 -0.000 0.000 0.279 69 T C -0.510 174.175 174.700 -0.025 0.000 0.991 69 T CA -0.728 61.346 62.100 -0.044 0.000 0.979 69 T CB 1.406 70.258 68.868 -0.026 0.000 0.943 69 T HN 0.353 nan 8.240 nan 0.000 0.444 70 V N 4.259 124.206 119.914 0.056 0.000 2.495 70 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 70 V C -0.179 175.993 176.094 0.130 0.000 1.031 70 V CA -0.945 61.417 62.300 0.103 0.000 0.871 70 V CB 1.471 33.388 31.823 0.157 0.000 0.988 70 V HN 0.887 nan 8.190 nan 0.000 0.432 71 I N 3.706 124.383 120.570 0.178 0.000 2.354 71 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 71 I C 0.065 176.418 176.117 0.394 0.000 0.989 71 I CA 0.107 61.533 61.300 0.211 0.000 1.188 71 I CB 1.808 39.876 38.000 0.114 0.000 1.342 71 I HN 0.644 nan 8.210 nan 0.000 0.457 72 S N 5.750 121.644 115.700 0.324 0.000 2.537 72 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 72 S C -0.552 174.165 174.600 0.195 0.000 1.142 72 S CA -0.842 57.516 58.200 0.262 0.000 0.870 72 S CB 1.524 64.758 63.200 0.057 0.000 1.112 72 S HN 0.556 nan 8.310 nan 0.000 0.466 73 R N 1.773 122.341 120.500 0.114 0.000 2.774 73 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 73 R C -2.444 173.783 176.300 -0.122 0.000 1.068 73 R CA -1.489 54.612 56.100 0.001 0.000 1.180 73 R CB -0.148 30.042 30.300 -0.183 0.000 1.077 73 R HN 0.426 nan 8.270 nan 0.000 0.513 74 P HA 0.009 nan 4.420 nan 0.000 0.264 74 P C -0.774 176.395 177.300 -0.218 0.000 1.193 74 P CA 0.587 63.606 63.100 -0.134 0.000 0.763 74 P CB 0.599 32.244 31.700 -0.092 0.000 0.810 75 R N 1.401 121.749 120.500 -0.253 0.000 2.832 75 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 75 R C 0.317 176.511 176.300 -0.177 0.000 0.996 75 R CA -0.816 55.089 56.100 -0.325 0.000 0.977 75 R CB 1.265 31.191 30.300 -0.623 0.000 1.168 75 R HN 0.501 nan 8.270 nan 0.000 0.482 76 S N -0.585 115.033 115.700 -0.137 0.000 2.600 76 S HA -0.002 4.468 4.470 -0.000 0.000 0.265 76 S C 1.103 175.680 174.600 -0.037 0.000 1.325 76 S CA -0.448 57.711 58.200 -0.069 0.000 1.002 76 S CB 1.230 64.400 63.200 -0.050 0.000 0.921 76 S HN 0.741 nan 8.310 nan 0.000 0.554 77 E N 0.795 120.990 120.200 -0.008 0.000 2.085 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 77 E C 1.681 178.296 176.600 0.024 0.000 0.994 77 E CA 1.473 57.886 56.400 0.021 0.000 0.801 77 E CB -0.111 29.608 29.700 0.031 0.000 0.743 77 E HN 0.755 nan 8.360 nan 0.000 0.453 78 E N 0.587 120.796 120.200 0.016 0.000 2.049 78 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 78 E C 2.165 178.782 176.600 0.030 0.000 1.007 78 E CA 1.432 57.844 56.400 0.021 0.000 0.809 78 E CB -0.408 29.301 29.700 0.014 0.000 0.749 78 E HN 0.497 nan 8.360 nan 0.000 0.450 79 Q N 0.652 120.473 119.800 0.035 0.000 2.124 79 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 79 Q C 2.200 178.298 176.000 0.163 0.000 0.977 79 Q CA 1.266 57.134 55.803 0.107 0.000 0.850 79 Q CB -0.111 28.675 28.738 0.080 0.000 0.901 79 Q HN 0.225 nan 8.270 nan 0.000 0.429 80 K N -0.093 120.337 120.400 0.050 0.000 2.057 80 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 80 K C 2.090 178.403 176.600 -0.479 0.000 1.050 80 K CA 1.220 57.427 56.287 -0.134 0.000 0.935 80 K CB -0.065 32.399 32.500 -0.059 0.000 0.715 80 K HN 0.006 nan 8.250 nan 0.000 0.439 81 V N 1.023 120.854 119.914 -0.139 0.000 2.358 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 81 V C 2.418 178.493 176.094 -0.032 0.000 1.047 81 V CA 1.466 63.765 62.300 -0.001 0.000 1.035 81 V CB -0.352 31.519 31.823 0.079 0.000 0.658 81 V HN 0.458 nan 8.190 nan 0.000 0.452 82 C N -0.460 118.831 119.300 -0.016 0.000 2.393 82 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 82 C C 2.577 177.554 174.990 -0.020 0.000 1.215 82 C CA 1.600 60.620 59.018 0.003 0.000 1.743 82 C CB -1.193 26.568 27.740 0.036 0.000 2.044 82 C HN 0.679 nan 8.230 nan 0.000 0.464 83 F N 0.702 120.517 119.950 -0.225 0.000 2.091 83 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 83 F C 2.119 177.821 175.800 -0.162 0.000 1.103 83 F CA 1.752 59.573 58.000 -0.299 0.000 1.228 83 F CB -0.872 37.844 39.000 -0.473 0.000 0.984 83 F HN 0.304 nan 8.300 nan 0.000 0.477 84 Y N 0.615 120.811 120.300 -0.173 0.000 2.200 84 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 84 Y C 2.474 178.220 175.900 -0.256 0.000 1.137 84 Y CA 1.292 59.209 58.100 -0.306 0.000 1.163 84 Y CB -1.265 37.134 38.460 -0.102 0.000 0.988 84 Y HN 0.064 nan 8.280 nan 0.000 0.518 85 K N -0.630 119.766 120.400 -0.007 0.000 2.026 85 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 85 K C 1.911 178.464 176.600 -0.078 0.000 1.048 85 K CA 1.144 57.413 56.287 -0.030 0.000 0.929 85 K CB -0.420 32.079 32.500 -0.003 0.000 0.713 85 K HN 0.096 nan 8.250 nan 0.000 0.439 86 L N 0.928 122.089 121.223 -0.102 0.000 2.083 86 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 86 L C 2.189 178.975 176.870 -0.140 0.000 1.083 86 L CA 1.280 56.062 54.840 -0.097 0.000 0.752 86 L CB -0.907 41.112 42.059 -0.067 0.000 0.899 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 L N -0.575 120.479 121.223 -0.282 0.000 2.027 87 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 87 L C 2.597 179.375 176.870 -0.153 0.000 1.074 87 L CA 2.441 57.105 54.840 -0.294 0.000 0.745 87 L CB -1.013 40.662 42.059 -0.641 0.000 0.898 87 L HN 0.486 nan 8.230 nan 0.000 0.433 88 T N -3.557 110.913 114.554 -0.141 0.000 2.867 88 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 88 T C 1.959 176.623 174.700 -0.061 0.000 1.057 88 T CA 0.793 62.841 62.100 -0.087 0.000 1.136 88 T CB -1.427 67.390 68.868 -0.086 0.000 0.874 88 T HN 0.405 nan 8.240 nan 0.000 0.466 89 G N 1.462 110.225 108.800 -0.061 0.000 2.421 89 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 89 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 89 G C 1.936 176.816 174.900 -0.034 0.000 1.171 89 G CA 0.847 45.922 45.100 -0.040 0.000 0.775 89 G HN 0.720 nan 8.290 nan 0.000 0.543 90 A N 0.571 123.368 122.820 -0.038 0.000 1.883 90 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 90 A C 2.447 180.019 177.584 -0.020 0.000 1.186 90 A CA 1.356 53.378 52.037 -0.025 0.000 0.624 90 A CB -0.443 18.545 19.000 -0.021 0.000 0.822 90 A HN 0.354 nan 8.150 nan 0.000 0.444 91 L N -1.000 120.209 121.223 -0.024 0.000 2.093 91 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 91 L C 2.634 179.495 176.870 -0.016 0.000 1.085 91 L CA 1.721 56.551 54.840 -0.017 0.000 0.755 91 L CB -0.459 41.593 42.059 -0.012 0.000 0.904 91 L HN 0.660 nan 8.230 nan 0.000 0.435 92 E N 0.551 120.739 120.200 -0.020 0.000 2.015 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 92 E C 2.369 178.962 176.600 -0.012 0.000 0.991 92 E CA 1.113 57.504 56.400 -0.015 0.000 0.802 92 E CB 0.076 29.765 29.700 -0.017 0.000 0.759 92 E HN 0.292 nan 8.360 nan 0.000 0.447 93 R N 0.214 120.706 120.500 -0.013 0.000 2.073 93 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 93 R C 1.879 178.173 176.300 -0.009 0.000 1.134 93 R CA 1.660 57.754 56.100 -0.010 0.000 0.952 93 R CB -0.204 30.090 30.300 -0.011 0.000 0.850 93 R HN 0.293 nan 8.270 nan 0.000 0.433 94 D N -0.871 119.522 120.400 -0.011 0.000 2.249 94 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 94 D C 1.272 177.565 176.300 -0.012 0.000 0.962 94 D CA 0.832 54.826 54.000 -0.011 0.000 0.860 94 D CB 0.187 40.980 40.800 -0.011 0.000 0.955 94 D HN 0.277 nan 8.370 nan 0.000 0.505 95 C N -1.291 118.002 119.300 -0.012 0.000 3.724 95 C HA 0.522 4.982 4.460 -0.000 0.000 0.327 95 C C 1.557 176.544 174.990 -0.006 0.000 1.490 95 C CA -0.151 58.860 59.018 -0.012 0.000 1.825 95 C CB 0.130 27.859 27.740 -0.019 0.000 2.613 95 C HN 0.409 nan 8.230 nan 0.000 0.692 96 G N 2.039 110.836 108.800 -0.005 0.000 2.198 96 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 96 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 96 G C -0.194 174.708 174.900 0.002 0.000 1.025 96 G CA 0.086 45.186 45.100 -0.001 0.000 0.769 96 G HN 0.622 nan 8.290 nan 0.000 0.507 97 I N 1.218 121.788 120.570 -0.000 0.000 2.342 97 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 97 I C 1.096 177.211 176.117 -0.004 0.000 1.010 97 I CA -0.408 60.894 61.300 0.003 0.000 1.308 97 I CB 1.625 39.627 38.000 0.004 0.000 1.400 97 I HN 0.196 nan 8.210 nan 0.000 0.488 98 S N 7.252 122.952 115.700 -0.000 0.000 2.562 98 S HA 0.180 4.650 4.470 -0.000 0.000 0.281 98 S C -1.532 173.051 174.600 -0.028 0.000 1.333 98 S CA -1.000 57.195 58.200 -0.008 0.000 1.052 98 S CB 0.879 64.081 63.200 0.003 0.000 0.884 98 S HN 0.377 nan 8.310 nan 0.000 0.506 99 P HA -0.014 nan 4.420 nan 0.000 0.225 99 P C 0.303 177.523 177.300 -0.135 0.000 1.148 99 P CA 0.783 63.835 63.100 -0.080 0.000 0.779 99 P CB 0.072 31.730 31.700 -0.070 0.000 0.780 100 D N -1.241 119.103 120.400 -0.093 0.000 2.312 100 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 100 D C 0.975 177.226 176.300 -0.081 0.000 0.964 100 D CA 0.986 54.922 54.000 -0.108 0.000 0.877 100 D CB -0.436 40.373 40.800 0.016 0.000 0.924 100 D HN 0.092 nan 8.370 nan 0.000 0.515 101 D N -0.245 120.126 120.400 -0.048 0.000 2.358 101 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 101 D C -0.585 175.698 176.300 -0.027 0.000 1.123 101 D CA 0.109 54.102 54.000 -0.012 0.000 0.833 101 D CB 0.838 41.651 40.800 0.021 0.000 0.946 101 D HN -0.044 nan 8.370 nan 0.000 0.505 102 V N 1.728 121.594 119.914 -0.080 0.000 2.444 102 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 102 V C 0.048 176.079 176.094 -0.106 0.000 1.022 102 V CA -0.667 61.591 62.300 -0.070 0.000 0.850 102 V CB 2.282 34.060 31.823 -0.074 0.000 0.992 102 V HN -0.105 nan 8.190 nan 0.000 0.426 103 I N 4.989 125.517 120.570 -0.071 0.000 2.498 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 103 I C -0.884 175.187 176.117 -0.076 0.000 1.032 103 I CA -0.823 60.424 61.300 -0.088 0.000 1.073 103 I CB 2.335 40.301 38.000 -0.056 0.000 1.251 103 I HN 0.290 nan 8.210 nan 0.000 0.426 104 V N 4.542 124.386 119.914 -0.117 0.000 2.656 104 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 104 V C -0.247 175.812 176.094 -0.059 0.000 1.051 104 V CA -0.593 61.670 62.300 -0.061 0.000 0.893 104 V CB 1.747 33.568 31.823 -0.004 0.000 0.999 104 V HN 0.813 nan 8.190 nan 0.000 0.426 105 A N 4.660 127.490 122.820 0.017 0.000 2.374 105 A HA 0.899 5.219 4.320 -0.000 0.000 0.305 105 A C -1.315 176.328 177.584 0.098 0.000 1.053 105 A CA -0.490 51.568 52.037 0.035 0.000 0.726 105 A CB 1.489 20.493 19.000 0.007 0.000 1.229 105 A HN 0.871 nan 8.150 nan 0.000 0.431 106 L N 3.431 124.735 121.223 0.136 0.000 2.346 106 L HA 0.813 5.153 4.340 -0.000 0.000 0.276 106 L C -0.636 176.295 176.870 0.101 0.000 1.006 106 L CA -0.822 54.112 54.840 0.157 0.000 0.817 106 L CB 1.954 44.162 42.059 0.249 0.000 1.272 106 L HN 0.744 nan 8.230 nan 0.000 0.421 107 V N 0.714 120.677 119.914 0.082 0.000 2.823 107 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 107 V C -0.745 175.384 176.094 0.057 0.000 1.072 107 V CA -0.660 61.672 62.300 0.052 0.000 0.937 107 V CB 1.953 33.790 31.823 0.025 0.000 1.013 107 V HN 0.815 nan 8.190 nan 0.000 0.430 108 E N 2.844 123.066 120.200 0.036 0.000 2.207 108 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 108 E C -0.895 175.719 176.600 0.024 0.000 0.927 108 E CA -0.679 55.744 56.400 0.038 0.000 0.799 108 E CB 2.101 31.811 29.700 0.017 0.000 1.172 108 E HN 0.995 nan 8.360 nan 0.000 0.404 109 N N 0.345 119.081 118.700 0.060 0.000 3.550 109 N HA 0.434 5.174 4.740 -0.000 0.000 0.345 109 N C -1.048 174.512 175.510 0.084 0.000 1.647 109 N CA -0.641 52.427 53.050 0.030 0.000 0.737 109 N CB 1.386 39.834 38.487 -0.066 0.000 2.178 109 N HN 0.344 nan 8.380 nan 0.000 0.638 110 S N -2.110 113.649 115.700 0.098 0.000 2.840 110 S HA 0.373 4.843 4.470 -0.000 0.000 0.307 110 S C -0.486 174.225 174.600 0.185 0.000 1.180 110 S CA -0.309 57.945 58.200 0.090 0.000 0.846 110 S CB 0.484 63.701 63.200 0.029 0.000 1.233 110 S HN 0.456 nan 8.310 nan 0.000 0.548 111 D N 1.535 121.998 120.400 0.105 0.000 2.133 111 D HA -0.027 4.613 4.640 -0.000 0.000 0.195 111 D C 1.632 178.132 176.300 0.332 0.000 0.997 111 D CA 1.829 55.939 54.000 0.183 0.000 0.840 111 D CB -0.206 40.660 40.800 0.109 0.000 0.947 111 D HN 0.504 nan 8.370 nan 0.000 0.452 112 A N 0.122 123.053 122.820 0.186 0.000 2.235 112 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 112 A C 0.845 178.476 177.584 0.078 0.000 1.172 112 A CA 0.677 52.790 52.037 0.127 0.000 0.786 112 A CB 0.134 19.168 19.000 0.057 0.000 0.804 112 A HN 0.027 nan 8.150 nan 0.000 0.479 113 D N -1.685 118.762 120.400 0.080 0.000 2.388 113 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 113 D C -0.849 175.164 176.300 -0.477 0.000 1.133 113 D CA 0.239 54.120 54.000 -0.197 0.000 0.831 113 D CB 0.084 40.719 40.800 -0.275 0.000 0.962 113 D HN 0.583 nan 8.370 nan 0.000 0.502 114 W N 0.337 121.586 121.300 -0.085 0.000 2.883 114 W HA 0.372 5.032 4.660 -0.000 0.000 0.335 114 W C -0.202 176.055 176.519 -0.437 0.000 1.083 114 W CA -0.852 56.281 57.345 -0.354 0.000 1.233 114 W CB 1.761 31.021 29.460 -0.333 0.000 1.412 114 W HN -0.395 nan 8.180 nan 0.000 0.490 115 S N 2.693 118.190 115.700 -0.339 0.000 2.774 115 S HA 0.372 4.842 4.470 -0.000 0.000 0.297 115 S C -0.084 174.293 174.600 -0.371 0.000 1.143 115 S CA -0.560 57.476 58.200 -0.274 0.000 1.090 115 S CB 0.104 63.219 63.200 -0.142 0.000 1.019 115 S HN 0.369 nan 8.310 nan 0.000 0.482 116 F N 3.395 123.309 119.950 -0.059 0.000 2.615 116 F HA 0.417 4.944 4.527 -0.000 0.000 0.297 116 F C 1.637 177.432 175.800 -0.008 0.000 1.124 116 F CA 0.692 58.648 58.000 -0.073 0.000 1.451 116 F CB 0.380 39.302 39.000 -0.130 0.000 1.103 116 F HN 0.725 nan 8.300 nan 0.000 0.569 117 G N -1.612 107.251 108.800 0.105 0.000 2.411 117 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 117 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 117 G C -0.179 174.744 174.900 0.040 0.000 1.542 117 G CA -0.973 44.173 45.100 0.076 0.000 0.814 117 G HN -0.041 nan 8.290 nan 0.000 0.557 118 R N -0.768 119.749 120.500 0.029 0.000 3.953 118 R HA -0.233 4.107 4.340 -0.000 0.000 0.340 118 R C 1.477 177.781 176.300 0.007 0.000 1.195 118 R CA 1.612 57.723 56.100 0.018 0.000 0.929 118 R CB -1.589 28.724 30.300 0.021 0.000 1.402 118 R HN 2.610 nan 8.270 nan 0.000 0.540 119 G N 0.603 109.403 108.800 -0.001 0.000 2.225 119 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 119 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 119 G C 0.117 175.012 174.900 -0.010 0.000 1.024 119 G CA 0.912 46.005 45.100 -0.012 0.000 0.784 119 G HN 0.429 nan 8.290 nan 0.000 0.507 120 R N -0.336 120.162 120.500 -0.004 0.000 2.536 120 R HA 0.660 5.000 4.340 -0.000 0.000 0.279 120 R C 0.283 176.580 176.300 -0.005 0.000 1.001 120 R CA -0.019 56.082 56.100 0.002 0.000 1.027 120 R CB 1.413 31.720 30.300 0.012 0.000 1.096 120 R HN 0.446 nan 8.270 nan 0.000 0.502 121 A N 2.357 125.181 122.820 0.007 0.000 2.736 121 A HA 0.196 4.516 4.320 -0.000 0.000 0.335 121 A C 0.301 177.902 177.584 0.028 0.000 1.446 121 A CA -0.541 51.510 52.037 0.022 0.000 1.028 121 A CB 0.170 19.198 19.000 0.047 0.000 1.154 121 A HN 0.846 nan 8.150 nan 0.000 0.507 122 E N 0.949 121.134 120.200 -0.024 0.000 2.204 122 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 122 E C 0.453 177.012 176.600 -0.068 0.000 0.990 122 E CA 1.460 57.817 56.400 -0.073 0.000 0.821 122 E CB -0.268 29.362 29.700 -0.117 0.000 0.750 122 E HN 0.802 nan 8.360 nan 0.000 0.477 123 F N -0.105 119.932 119.950 0.144 0.000 2.325 123 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 123 F C 1.769 177.609 175.800 0.067 0.000 1.090 123 F CA 0.663 58.720 58.000 0.095 0.000 1.392 123 F CB -0.290 38.776 39.000 0.110 0.000 1.053 123 F HN -0.001 nan 8.300 nan 0.000 0.521 124 L N -0.560 120.798 121.223 0.225 0.000 2.209 124 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 124 L C 2.473 179.398 176.870 0.092 0.000 1.094 124 L CA 1.600 56.523 54.840 0.138 0.000 0.790 124 L CB -1.103 41.019 42.059 0.106 0.000 0.932 124 L HN 0.220 nan 8.230 nan 0.000 0.447 125 T N -3.509 111.090 114.554 0.074 0.000 3.023 125 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 125 T C 1.513 176.243 174.700 0.050 0.000 1.093 125 T CA 0.689 62.818 62.100 0.048 0.000 1.129 125 T CB 0.213 69.100 68.868 0.031 0.000 0.899 125 T HN 0.465 nan 8.240 nan 0.000 0.491 126 G N 1.257 110.099 108.800 0.070 0.000 2.141 126 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 126 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 126 G C 0.477 175.402 174.900 0.043 0.000 0.982 126 G CA 0.284 45.424 45.100 0.068 0.000 0.662 126 G HN 0.514 nan 8.290 nan 0.000 0.527 127 D N -0.227 120.186 120.400 0.022 0.000 2.264 127 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 127 D C 1.321 177.607 176.300 -0.022 0.000 0.966 127 D CA 0.917 54.914 54.000 -0.005 0.000 0.864 127 D CB 0.384 41.173 40.800 -0.018 0.000 0.933 127 D HN 0.474 nan 8.370 nan 0.000 0.499 128 L N 0.219 121.432 121.223 -0.016 0.000 2.370 128 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 128 L C 0.050 177.043 176.870 0.205 0.000 1.002 128 L CA -0.847 54.006 54.840 0.021 0.000 0.818 128 L CB 2.904 44.862 42.059 -0.168 0.000 1.325 128 L HN -0.339 nan 8.230 nan 0.000 0.418 129 V N 0.000 120.023 119.914 0.182 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.396 62.300 0.160 0.000 1.235 129 V CB 0.000 31.861 31.823 0.064 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556