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 2pam_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFNAN DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.587 176.600 -0.021 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 3 N N -0.640 118.059 118.700 -0.002 0.000 2.397 3 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 3 N C 1.011 176.534 175.510 0.023 0.000 1.099 3 N CA 0.385 53.434 53.050 -0.002 0.000 0.876 3 N CB 0.595 39.095 38.487 0.022 0.000 1.143 3 N HN 0.009 nan 8.380 nan 0.000 0.468 4 K N 0.414 120.849 120.400 0.059 0.000 2.262 4 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 4 K C 0.501 177.140 176.600 0.066 0.000 1.058 4 K CA 0.109 56.470 56.287 0.122 0.000 0.974 4 K CB -0.106 32.465 32.500 0.118 0.000 0.910 4 K HN -0.135 nan 8.250 nan 0.000 0.484 5 V N 3.278 123.194 119.914 0.002 0.000 2.555 5 V HA 0.142 4.262 4.120 -0.000 0.000 0.286 5 V C 0.131 176.155 176.094 -0.116 0.000 1.044 5 V CA -0.098 62.173 62.300 -0.048 0.000 1.026 5 V CB 0.463 32.256 31.823 -0.049 0.000 0.981 5 V HN 0.087 nan 8.190 nan 0.000 0.480 6 I N 5.954 126.401 120.570 -0.206 0.000 2.389 6 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 6 I C -0.215 175.590 176.117 -0.520 0.000 0.999 6 I CA -0.511 60.550 61.300 -0.398 0.000 1.129 6 I CB 1.562 39.223 38.000 -0.564 0.000 1.288 6 I HN 0.500 nan 8.210 nan 0.000 0.444 7 N N 7.209 125.676 118.700 -0.387 0.000 2.527 7 N HA 0.372 5.112 4.740 -0.000 0.000 0.236 7 N C -0.855 174.517 175.510 -0.231 0.000 0.999 7 N CA -0.171 52.723 53.050 -0.260 0.000 0.935 7 N CB 1.017 39.430 38.487 -0.122 0.000 1.132 7 N HN 0.360 nan 8.380 nan 0.000 0.511 8 F N 0.854 120.793 119.950 -0.019 0.000 2.389 8 F HA 0.191 4.718 4.527 0.000 0.000 0.337 8 F C 1.401 177.188 175.800 -0.022 0.000 1.112 8 F CA -0.862 57.124 58.000 -0.025 0.000 1.192 8 F CB 1.309 40.294 39.000 -0.026 0.000 1.185 8 F HN 0.117 nan 8.300 nan 0.000 0.552 9 K N 4.271 124.792 120.400 0.200 0.000 2.383 9 K HA 0.120 4.440 4.320 -0.000 0.000 0.286 9 K C -0.581 176.064 176.600 0.075 0.000 1.051 9 K CA -0.438 55.906 56.287 0.095 0.000 0.974 9 K CB 0.595 33.129 32.500 0.058 0.000 0.968 9 K HN 0.637 nan 8.250 nan 0.000 0.475 10 K N 5.681 126.114 120.400 0.055 0.000 2.123 10 K HA 0.325 4.645 4.320 -0.000 0.000 0.259 10 K C -0.794 175.815 176.600 0.015 0.000 0.960 10 K CA -0.760 55.548 56.287 0.035 0.000 0.872 10 K CB 0.923 33.447 32.500 0.039 0.000 1.079 10 K HN 0.529 nan 8.250 nan 0.000 0.440 11 I N 5.574 126.147 120.570 0.004 0.000 2.433 11 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 11 I C -0.302 175.813 176.117 -0.003 0.000 1.001 11 I CA -0.861 60.438 61.300 -0.002 0.000 1.119 11 I CB 1.555 39.550 38.000 -0.008 0.000 1.289 11 I HN 0.617 nan 8.210 nan 0.000 0.438 12 I N 5.143 125.711 120.570 -0.002 0.000 2.498 12 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 12 I C -1.145 174.969 176.117 -0.004 0.000 1.032 12 I CA -0.564 60.734 61.300 -0.003 0.000 1.073 12 I CB 2.296 40.296 38.000 -0.001 0.000 1.251 12 I HN 0.564 nan 8.210 nan 0.000 0.426 13 D N 1.918 122.315 120.400 -0.006 0.000 2.652 13 D HA 0.237 4.877 4.640 -0.000 0.000 0.285 13 D C 0.650 176.946 176.300 -0.006 0.000 1.173 13 D CA -0.572 53.425 54.000 -0.006 0.000 0.981 13 D CB 0.928 41.724 40.800 -0.007 0.000 1.440 13 D HN 0.397 nan 8.370 nan 0.000 0.485 14 S N -0.352 115.344 115.700 -0.006 0.000 2.420 14 S HA -0.269 4.201 4.470 -0.000 0.000 0.237 14 S C 1.565 176.162 174.600 -0.006 0.000 1.023 14 S CA 1.052 59.249 58.200 -0.005 0.000 0.991 14 S CB -0.509 62.688 63.200 -0.005 0.000 0.792 14 S HN 0.513 nan 8.310 nan 0.000 0.488 15 R N 1.316 121.811 120.500 -0.008 0.000 2.127 15 R HA 0.406 4.746 4.340 -0.000 0.000 0.217 15 R C 1.399 177.692 176.300 -0.010 0.000 1.074 15 R CA 0.691 56.786 56.100 -0.009 0.000 0.991 15 R CB -0.074 30.219 30.300 -0.011 0.000 0.895 15 R HN 0.562 nan 8.270 nan 0.000 0.450 16 G N -1.153 107.642 108.800 -0.010 0.000 2.398 16 G HA2 0.053 4.013 3.960 -0.000 0.000 0.251 16 G HA3 0.053 4.013 3.960 -0.000 0.000 0.251 16 G C -1.311 173.583 174.900 -0.010 0.000 1.277 16 G CA -0.759 44.335 45.100 -0.010 0.000 0.927 16 G HN 0.081 nan 8.290 nan 0.000 0.477 17 S N -0.906 114.787 115.700 -0.011 0.000 2.648 17 S HA 0.887 5.356 4.470 -0.000 0.000 0.305 17 S C -0.772 173.817 174.600 -0.018 0.000 1.094 17 S CA -0.460 57.734 58.200 -0.011 0.000 0.983 17 S CB 1.877 65.074 63.200 -0.005 0.000 1.101 17 S HN 1.422 nan 8.310 nan 0.000 0.514 18 L N 1.047 122.259 121.223 -0.019 0.000 2.549 18 L HA 0.752 5.091 4.340 -0.000 0.000 0.259 18 L C -2.122 174.727 176.870 -0.034 0.000 0.934 18 L CA -0.479 54.342 54.840 -0.031 0.000 0.865 18 L CB 1.461 43.500 42.059 -0.033 0.000 1.352 18 L HN 0.524 nan 8.230 nan 0.000 0.410 19 V N 3.399 123.279 119.914 -0.057 0.000 2.709 19 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 19 V C -0.304 175.702 176.094 -0.146 0.000 1.062 19 V CA -0.095 62.154 62.300 -0.084 0.000 0.901 19 V CB 1.808 33.587 31.823 -0.073 0.000 1.003 19 V HN 0.906 nan 8.190 nan 0.000 0.425 20 A N 5.515 128.233 122.820 -0.170 0.000 2.343 20 A HA 0.922 5.242 4.320 -0.000 0.000 0.316 20 A C -1.012 176.391 177.584 -0.300 0.000 1.104 20 A CA -0.488 51.432 52.037 -0.195 0.000 0.768 20 A CB 0.999 19.927 19.000 -0.119 0.000 1.213 20 A HN 0.748 nan 8.150 nan 0.000 0.456 21 I N 1.524 121.885 120.570 -0.349 0.000 2.404 21 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 21 I C -0.161 175.823 176.117 -0.222 0.000 0.992 21 I CA -0.120 60.929 61.300 -0.417 0.000 1.149 21 I CB 1.973 39.638 38.000 -0.558 0.000 1.315 21 I HN 0.670 nan 8.210 nan 0.000 0.446 22 E N 5.818 125.922 120.200 -0.160 0.000 2.185 22 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 22 E C -0.706 175.828 176.600 -0.110 0.000 0.879 22 E CA -0.667 55.667 56.400 -0.110 0.000 0.756 22 E CB 1.560 31.214 29.700 -0.076 0.000 1.152 22 E HN 0.594 nan 8.360 nan 0.000 0.416 23 E N 5.518 125.651 120.200 -0.111 0.000 3.025 23 E HA -0.234 4.115 4.350 -0.000 0.000 0.248 23 E C -0.344 176.197 176.600 -0.099 0.000 0.938 23 E CA 0.308 56.634 56.400 -0.124 0.000 0.958 23 E CB -0.095 29.559 29.700 -0.076 0.000 0.898 23 E HN 0.523 nan 8.360 nan 0.000 0.537 24 N N 2.806 121.427 118.700 -0.133 0.000 2.782 24 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 24 N C -0.260 175.216 175.510 -0.056 0.000 1.101 24 N CA 1.654 54.658 53.050 -0.077 0.000 0.764 24 N CB -0.898 37.571 38.487 -0.030 0.000 1.122 24 N HN 0.663 nan 8.380 nan 0.000 0.561 25 K N -0.011 120.351 120.400 -0.063 0.000 2.378 25 K HA 0.164 4.484 4.320 -0.000 0.000 0.222 25 K C 1.055 177.642 176.600 -0.022 0.000 1.178 25 K CA 0.700 56.964 56.287 -0.038 0.000 0.827 25 K CB 0.033 32.512 32.500 -0.035 0.000 1.412 25 K HN 0.163 nan 8.250 nan 0.000 0.443 26 N N 1.451 120.146 118.700 -0.007 0.000 2.214 26 N HA 0.134 4.874 4.740 -0.000 0.000 0.214 26 N C -0.213 175.359 175.510 0.103 0.000 1.132 26 N CA -0.165 52.933 53.050 0.081 0.000 0.856 26 N CB 0.123 38.735 38.487 0.208 0.000 1.020 26 N HN 0.307 nan 8.380 nan 0.000 0.509 27 I N -4.090 116.450 120.570 -0.049 0.000 2.571 27 I HA 0.468 4.637 4.170 -0.000 0.000 0.289 27 I C -2.544 173.417 176.117 -0.260 0.000 1.115 27 I CA -2.366 58.830 61.300 -0.173 0.000 1.045 27 I CB 2.891 40.710 38.000 -0.302 0.000 1.238 27 I HN -0.353 nan 8.210 nan 0.000 0.424 28 P HA 0.001 nan 4.420 nan 0.000 0.261 28 P C -0.623 176.772 177.300 0.160 0.000 1.288 28 P CA 1.028 64.115 63.100 -0.023 0.000 0.751 28 P CB -0.819 30.848 31.700 -0.056 0.000 1.103 29 F N -5.008 114.973 119.950 0.051 0.000 2.831 29 F HA 0.641 5.167 4.527 -0.000 0.000 0.318 29 F C -0.695 175.126 175.800 0.036 0.000 1.174 29 F CA -1.623 56.408 58.000 0.053 0.000 0.918 29 F CB 0.228 39.280 39.000 0.086 0.000 1.364 29 F HN -0.541 nan 8.300 nan 0.000 0.475 30 S N 1.084 116.983 115.700 0.332 0.000 2.525 30 S HA 0.626 5.096 4.470 -0.000 0.000 0.278 30 S C -0.351 174.417 174.600 0.280 0.000 1.234 30 S CA -0.590 57.716 58.200 0.176 0.000 1.058 30 S CB 0.507 63.772 63.200 0.109 0.000 0.983 30 S HN 0.471 nan 8.310 nan 0.000 0.495 31 I N 3.705 124.353 120.570 0.130 0.000 2.371 31 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 31 I C 1.060 177.223 176.117 0.078 0.000 1.028 31 I CA 0.009 61.396 61.300 0.145 0.000 1.345 31 I CB 0.823 38.860 38.000 0.060 0.000 1.407 31 I HN 0.657 nan 8.210 nan 0.000 0.501 32 K N 4.664 125.094 120.400 0.049 0.000 2.474 32 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 32 K C 0.496 177.101 176.600 0.008 0.000 1.248 32 K CA -0.081 56.154 56.287 -0.088 0.000 0.946 32 K CB 1.054 33.329 32.500 -0.375 0.000 1.102 32 K HN 0.516 nan 8.250 nan 0.000 0.541 33 R N 0.697 121.256 120.500 0.097 0.000 2.725 33 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 33 R C -1.807 174.622 176.300 0.216 0.000 0.987 33 R CA -0.485 55.735 56.100 0.201 0.000 0.901 33 R CB 2.158 32.611 30.300 0.254 0.000 1.207 33 R HN -0.197 nan 8.270 nan 0.000 0.463 34 V N 4.868 124.923 119.914 0.236 0.000 2.488 34 V HA 0.370 4.490 4.120 -0.000 0.000 0.293 34 V C -1.306 174.964 176.094 0.294 0.000 1.027 34 V CA -0.723 61.709 62.300 0.220 0.000 0.862 34 V CB 0.988 32.918 31.823 0.179 0.000 1.008 34 V HN 0.748 nan 8.190 nan 0.000 0.428 35 Y N 4.447 124.846 120.300 0.166 0.000 2.549 35 Y HA 0.938 5.488 4.550 -0.000 0.000 0.339 35 Y C -0.986 175.045 175.900 0.218 0.000 1.053 35 Y CA -1.564 56.583 58.100 0.079 0.000 1.105 35 Y CB 1.853 40.307 38.460 -0.009 0.000 1.258 35 Y HN 0.646 nan 8.280 nan 0.000 0.478 36 Y N 0.333 120.801 120.300 0.280 0.000 2.571 36 Y HA 0.782 5.331 4.550 -0.000 0.000 0.341 36 Y C -1.902 174.231 175.900 0.387 0.000 1.076 36 Y CA -2.070 56.167 58.100 0.229 0.000 1.029 36 Y CB 1.317 39.873 38.460 0.161 0.000 1.308 36 Y HN 0.617 nan 8.280 nan 0.000 0.461 37 I N 4.349 125.210 120.570 0.484 0.000 2.378 37 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 37 I C -0.908 175.455 176.117 0.410 0.000 0.992 37 I CA -0.624 60.855 61.300 0.298 0.000 1.154 37 I CB 1.135 39.233 38.000 0.163 0.000 1.315 37 I HN 0.701 nan 8.210 nan 0.000 0.448 38 F N 1.850 121.858 119.950 0.097 0.000 2.754 38 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 38 F C -0.451 175.364 175.800 0.025 0.000 1.156 38 F CA -1.243 56.809 58.000 0.086 0.000 0.950 38 F CB 0.797 39.878 39.000 0.135 0.000 1.388 38 F HN 0.333 nan 8.300 nan 0.000 0.485 39 D N 0.305 120.822 120.400 0.195 0.000 2.708 39 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 39 D C 0.230 176.498 176.300 -0.054 0.000 1.146 39 D CA 1.347 55.390 54.000 0.072 0.000 0.662 39 D CB -1.692 39.159 40.800 0.084 0.000 1.059 39 D HN 0.982 nan 8.370 nan 0.000 0.428 40 T N -1.709 112.814 114.554 -0.052 0.000 2.813 40 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 40 T C 0.365 175.034 174.700 -0.052 0.000 1.036 40 T CA -0.069 61.959 62.100 -0.120 0.000 1.044 40 T CB 2.439 71.208 68.868 -0.165 0.000 0.993 40 T HN 0.566 nan 8.240 nan 0.000 0.535 41 K N -0.347 120.009 120.400 -0.074 0.000 2.685 41 K HA 0.581 4.901 4.320 -0.000 0.000 0.290 41 K C -0.320 176.259 176.600 -0.035 0.000 1.018 41 K CA -0.594 55.675 56.287 -0.029 0.000 0.860 41 K CB 0.905 33.387 32.500 -0.030 0.000 1.498 41 K HN 1.738 nan 8.250 nan 0.000 0.390 42 G N 0.922 109.719 108.800 -0.005 0.000 2.662 42 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 42 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 42 G C -0.391 174.526 174.900 0.027 0.000 1.271 42 G CA -0.136 44.962 45.100 -0.004 0.000 0.816 42 G HN 0.678 nan 8.290 nan 0.000 0.608 43 E N 0.030 120.246 120.200 0.027 0.000 2.476 43 E HA 0.186 4.536 4.350 -0.000 0.000 0.196 43 E C 0.019 176.650 176.600 0.052 0.000 1.029 43 E CA 0.145 56.576 56.400 0.052 0.000 0.896 43 E CB 0.434 30.160 29.700 0.042 0.000 1.012 43 E HN 0.477 nan 8.360 nan 0.000 0.475 44 E N 2.215 122.426 120.200 0.019 0.000 2.133 44 E HA 0.173 4.523 4.350 -0.000 0.000 0.274 44 E C -2.108 174.493 176.600 0.001 0.000 0.930 44 E CA -2.002 54.392 56.400 -0.009 0.000 0.770 44 E CB 0.905 30.574 29.700 -0.052 0.000 1.104 44 E HN -0.004 nan 8.360 nan 0.000 0.403 45 P HA 0.100 nan 4.420 nan 0.000 0.280 45 P C -0.602 176.730 177.300 0.053 0.000 1.278 45 P CA -0.418 62.716 63.100 0.056 0.000 0.787 45 P CB 0.768 32.475 31.700 0.011 0.000 1.163 46 R N -2.088 118.512 120.500 0.167 0.000 2.867 46 R HA 0.519 4.859 4.340 -0.000 0.000 0.268 46 R C 0.339 176.766 176.300 0.213 0.000 1.014 46 R CA 0.157 56.347 56.100 0.150 0.000 0.946 46 R CB 1.204 31.585 30.300 0.134 0.000 1.208 46 R HN 0.801 nan 8.270 nan 0.000 0.477 47 G N 1.362 110.240 108.800 0.129 0.000 2.742 47 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.255 47 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.255 47 G C -0.354 174.496 174.900 -0.084 0.000 1.322 47 G CA 0.006 45.083 45.100 -0.038 0.000 0.967 47 G HN 0.849 nan 8.290 nan 0.000 0.556 48 F N 1.993 121.584 119.950 -0.597 0.000 2.797 48 F HA -0.105 4.422 4.527 -0.000 0.000 0.273 48 F C 0.899 175.961 175.800 -1.229 0.000 1.020 48 F CA 1.618 59.179 58.000 -0.731 0.000 0.961 48 F CB -1.436 37.514 39.000 -0.083 0.000 1.020 48 F HN 1.227 nan 8.300 nan 0.000 0.840 49 N N 0.016 117.624 118.700 -1.820 0.000 3.356 49 N HA 0.830 5.570 4.740 -0.000 0.000 0.246 49 N C -1.495 173.301 175.510 -1.191 0.000 1.480 49 N CA -0.483 51.798 53.050 -1.282 0.000 0.877 49 N CB 1.739 39.969 38.487 -0.428 0.000 1.431 49 N HN 0.393 nan 8.380 nan 0.000 0.500 50 A N 0.086 122.584 122.820 -0.537 0.000 2.593 50 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 50 A C -1.671 175.780 177.584 -0.223 0.000 1.126 50 A CA -0.718 51.148 52.037 -0.285 0.000 0.695 50 A CB 1.414 20.355 19.000 -0.098 0.000 1.290 50 A HN 0.720 nan 8.150 nan 0.000 0.414 51 N N -0.439 118.167 118.700 -0.157 0.000 2.238 51 N HA 0.473 5.213 4.740 -0.000 0.000 0.302 51 N C 0.238 175.666 175.510 -0.136 0.000 1.072 51 N CA -0.713 52.208 53.050 -0.215 0.000 0.792 51 N CB 2.042 40.363 38.487 -0.277 0.000 1.425 51 N HN 0.612 nan 8.380 nan 0.000 0.478 52 K N 0.980 121.283 120.400 -0.161 0.000 2.007 52 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 52 K C 0.937 177.541 176.600 0.006 0.000 1.047 52 K CA 1.289 57.522 56.287 -0.090 0.000 0.937 52 K CB 0.161 32.604 32.500 -0.096 0.000 0.718 52 K HN 0.327 nan 8.250 nan 0.000 0.438 53 K N 0.133 120.511 120.400 -0.038 0.000 2.240 53 K HA 0.143 4.463 4.320 -0.000 0.000 0.202 53 K C 0.243 176.793 176.600 -0.083 0.000 1.053 53 K CA -0.271 55.997 56.287 -0.032 0.000 0.973 53 K CB 0.112 32.598 32.500 -0.022 0.000 0.924 53 K HN -0.069 nan 8.250 nan 0.000 0.477 54 L N 2.890 124.036 121.223 -0.129 0.000 2.628 54 L HA -0.115 4.225 4.340 -0.000 0.000 0.292 54 L C -0.861 175.848 176.870 -0.269 0.000 1.250 54 L CA 0.933 55.656 54.840 -0.194 0.000 0.892 54 L CB 0.292 42.241 42.059 -0.183 0.000 1.138 54 L HN 0.181 nan 8.230 nan 0.000 0.502 55 E N 4.664 124.597 120.200 -0.444 0.000 2.187 55 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 55 E C -1.171 174.928 176.600 -0.835 0.000 0.896 55 E CA -0.843 55.185 56.400 -0.620 0.000 0.766 55 E CB 1.684 31.059 29.700 -0.541 0.000 1.142 55 E HN 0.600 nan 8.360 nan 0.000 0.408 56 Q N 0.607 120.093 119.800 -0.523 0.000 2.605 56 Q HA 0.680 5.020 4.340 -0.000 0.000 0.296 56 Q C -1.375 174.662 176.000 0.062 0.000 1.056 56 Q CA -1.123 54.571 55.803 -0.182 0.000 0.778 56 Q CB 3.005 31.632 28.738 -0.186 0.000 1.497 56 Q HN 0.333 nan 8.270 nan 0.000 0.443 57 V N 1.779 121.816 119.914 0.204 0.000 2.532 57 V HA 0.321 4.440 4.120 -0.000 0.000 0.294 57 V C -1.388 174.760 176.094 0.091 0.000 1.036 57 V CA -0.655 61.772 62.300 0.211 0.000 0.876 57 V CB 1.298 33.331 31.823 0.351 0.000 1.012 57 V HN 0.507 nan 8.190 nan 0.000 0.432 58 L N 5.277 126.517 121.223 0.028 0.000 2.312 58 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 58 L C -0.112 176.788 176.870 0.050 0.000 1.070 58 L CA 0.043 54.881 54.840 -0.002 0.000 0.805 58 L CB 1.690 43.721 42.059 -0.048 0.000 1.174 58 L HN 0.470 nan 8.230 nan 0.000 0.434 59 V N 1.814 121.758 119.914 0.050 0.000 2.569 59 V HA 0.189 4.309 4.120 -0.000 0.000 0.301 59 V C -0.598 175.529 176.094 0.057 0.000 1.044 59 V CA -0.772 61.575 62.300 0.078 0.000 0.874 59 V CB 1.889 33.782 31.823 0.116 0.000 1.002 59 V HN 0.853 nan 8.190 nan 0.000 0.424 60 C N 6.458 125.786 119.300 0.047 0.000 2.345 60 C HA 0.371 4.831 4.460 -0.000 0.000 0.349 60 C C 1.754 176.771 174.990 0.045 0.000 1.130 60 C CA -0.244 58.800 59.018 0.044 0.000 1.574 60 C CB -1.616 26.136 27.740 0.020 0.000 2.108 60 C HN 0.932 nan 8.230 nan 0.000 0.516 61 L N 3.584 124.835 121.223 0.046 0.000 2.217 61 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 61 L C 0.901 177.786 176.870 0.024 0.000 1.107 61 L CA 0.948 55.801 54.840 0.022 0.000 0.783 61 L CB -0.370 41.684 42.059 -0.009 0.000 0.919 61 L HN 0.710 nan 8.230 nan 0.000 0.442 62 N N -1.782 116.945 118.700 0.045 0.000 2.405 62 N HA 0.480 5.220 4.740 -0.000 0.000 0.274 62 N C -0.041 175.506 175.510 0.061 0.000 1.170 62 N CA 0.510 53.587 53.050 0.044 0.000 0.848 62 N CB 1.644 40.156 38.487 0.041 0.000 1.629 62 N HN 0.118 nan 8.380 nan 0.000 0.481 63 G N 1.054 109.883 108.800 0.049 0.000 2.547 63 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.271 63 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.271 63 G C -0.672 174.251 174.900 0.038 0.000 1.209 63 G CA 0.335 45.467 45.100 0.052 0.000 0.959 63 G HN 1.712 nan 8.290 nan 0.000 0.563 64 S N -2.293 113.427 115.700 0.034 0.000 2.596 64 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 64 S C -0.781 173.781 174.600 -0.064 0.000 1.155 64 S CA 0.185 58.382 58.200 -0.006 0.000 0.827 64 S CB 1.757 64.952 63.200 -0.008 0.000 1.130 64 S HN 2.429 nan 8.310 nan 0.000 0.467 65 C N 1.182 120.401 119.300 -0.136 0.000 3.006 65 C HA 0.734 5.194 4.460 -0.000 0.000 0.359 65 C C -0.924 173.949 174.990 -0.195 0.000 1.103 65 C CA -0.340 58.494 59.018 -0.306 0.000 1.286 65 C CB 1.345 28.772 27.740 -0.521 0.000 1.694 65 C HN 1.153 nan 8.230 nan 0.000 0.511 66 R N 3.809 124.212 120.500 -0.162 0.000 2.294 66 R HA 0.785 5.125 4.340 -0.000 0.000 0.319 66 R C -1.381 174.910 176.300 -0.015 0.000 0.984 66 R CA -0.268 55.797 56.100 -0.059 0.000 0.861 66 R CB 1.214 31.505 30.300 -0.016 0.000 1.104 66 R HN 0.662 nan 8.270 nan 0.000 0.451 67 V N 6.505 126.415 119.914 -0.007 0.000 2.540 67 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 67 V C 0.185 176.305 176.094 0.043 0.000 1.035 67 V CA -0.837 61.482 62.300 0.032 0.000 0.873 67 V CB 1.730 33.545 31.823 -0.013 0.000 0.992 67 V HN 0.649 nan 8.190 nan 0.000 0.428 68 I N 4.565 125.181 120.570 0.076 0.000 2.577 68 I HA 0.597 4.767 4.170 -0.000 0.000 0.305 68 I C -0.598 175.556 176.117 0.061 0.000 0.986 68 I CA -0.665 60.660 61.300 0.041 0.000 1.189 68 I CB 1.758 39.765 38.000 0.011 0.000 1.355 68 I HN 0.339 nan 8.210 nan 0.000 0.476 69 L N 3.273 124.542 121.223 0.076 0.000 2.422 69 L HA 0.521 4.861 4.340 -0.000 0.000 0.264 69 L C -1.436 175.520 176.870 0.143 0.000 0.984 69 L CA -0.443 54.462 54.840 0.108 0.000 0.819 69 L CB 2.498 44.602 42.059 0.075 0.000 1.330 69 L HN 0.587 nan 8.230 nan 0.000 0.410 70 D N 1.131 121.652 120.400 0.202 0.000 2.764 70 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 70 D C -0.672 175.829 176.300 0.335 0.000 1.347 70 D CA -0.367 53.778 54.000 0.241 0.000 0.953 70 D CB 1.689 42.642 40.800 0.254 0.000 1.476 70 D HN 0.562 nan 8.370 nan 0.000 0.585 71 D N 2.373 122.955 120.400 0.303 0.000 2.358 71 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 71 D C 1.516 178.029 176.300 0.354 0.000 1.123 71 D CA 0.283 54.494 54.000 0.352 0.000 0.833 71 D CB 0.339 41.266 40.800 0.212 0.000 0.946 71 D HN 0.647 nan 8.370 nan 0.000 0.505 72 G N 0.418 109.459 108.800 0.403 0.000 2.527 72 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.218 72 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.218 72 G C 1.028 175.999 174.900 0.118 0.000 1.177 72 G CA 0.236 45.454 45.100 0.197 0.000 0.695 72 G HN 0.453 nan 8.290 nan 0.000 0.517 73 N N 1.480 120.241 118.700 0.102 0.000 2.097 73 N HA 0.224 4.964 4.740 -0.000 0.000 0.184 73 N C 1.281 176.842 175.510 0.084 0.000 1.082 73 N CA 1.466 54.559 53.050 0.071 0.000 0.909 73 N CB -0.450 38.075 38.487 0.063 0.000 1.051 73 N HN 0.842 nan 8.380 nan 0.000 0.449 74 I N -0.267 120.352 120.570 0.083 0.000 2.970 74 I HA 0.342 4.512 4.170 -0.000 0.000 0.310 74 I C 0.075 176.248 176.117 0.093 0.000 1.010 74 I CA -0.474 60.871 61.300 0.074 0.000 1.228 74 I CB 0.819 38.852 38.000 0.056 0.000 1.433 74 I HN 0.132 nan 8.210 nan 0.000 0.573 75 I N 1.870 122.484 120.570 0.072 0.000 2.474 75 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 75 I C -0.605 175.542 176.117 0.049 0.000 1.005 75 I CA -0.540 60.802 61.300 0.069 0.000 1.113 75 I CB 1.795 39.824 38.000 0.048 0.000 1.289 75 I HN 0.686 nan 8.210 nan 0.000 0.436 76 Q N 4.321 124.151 119.800 0.049 0.000 2.423 76 Q HA 0.526 4.866 4.340 -0.000 0.000 0.278 76 Q C -1.182 174.830 176.000 0.020 0.000 1.097 76 Q CA -0.825 54.998 55.803 0.032 0.000 0.809 76 Q CB 3.344 32.105 28.738 0.039 0.000 1.391 76 Q HN 0.535 nan 8.270 nan 0.000 0.428 77 E N 2.068 122.271 120.200 0.005 0.000 2.272 77 E HA 0.695 5.045 4.350 -0.000 0.000 0.269 77 E C -1.773 174.822 176.600 -0.009 0.000 0.877 77 E CA -0.772 55.623 56.400 -0.008 0.000 0.755 77 E CB 1.808 31.491 29.700 -0.028 0.000 1.192 77 E HN 0.632 nan 8.360 nan 0.000 0.422 78 I N 2.731 123.293 120.570 -0.012 0.000 2.649 78 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 78 I C -1.474 174.628 176.117 -0.024 0.000 1.222 78 I CA -0.265 61.026 61.300 -0.016 0.000 1.046 78 I CB 2.305 40.298 38.000 -0.012 0.000 1.272 78 I HN 0.474 nan 8.210 nan 0.000 0.425 79 T N 8.223 122.762 114.554 -0.026 0.000 2.747 79 T HA 0.458 4.808 4.350 -0.000 0.000 0.301 79 T C -0.108 174.574 174.700 -0.030 0.000 0.952 79 T CA -0.241 61.840 62.100 -0.032 0.000 0.983 79 T CB 0.092 68.944 68.868 -0.026 0.000 0.930 79 T HN 0.316 nan 8.240 nan 0.000 0.494 80 L N 4.707 125.906 121.223 -0.040 0.000 2.319 80 L HA 0.376 4.716 4.340 -0.000 0.000 0.280 80 L C 0.676 177.533 176.870 -0.021 0.000 1.099 80 L CA -0.232 54.592 54.840 -0.027 0.000 0.828 80 L CB 0.461 42.503 42.059 -0.027 0.000 1.150 80 L HN 0.700 nan 8.230 nan 0.000 0.442 81 D N -0.384 120.013 120.400 -0.006 0.000 2.640 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.282 81 D C -0.050 176.257 176.300 0.011 0.000 1.558 81 D CA -0.218 53.784 54.000 0.002 0.000 0.820 81 D CB 0.384 41.184 40.800 -0.000 0.000 1.243 81 D HN 0.245 nan 8.370 nan 0.000 0.456 82 S N 0.566 116.276 115.700 0.017 0.000 2.733 82 S HA 0.514 4.984 4.470 -0.000 0.000 0.294 82 S C -2.198 172.428 174.600 0.044 0.000 1.149 82 S CA -1.143 57.072 58.200 0.025 0.000 1.034 82 S CB 1.966 65.178 63.200 0.020 0.000 1.015 82 S HN -0.247 nan 8.310 nan 0.000 0.486 83 P HA -0.054 nan 4.420 nan 0.000 0.218 83 P C 1.135 178.503 177.300 0.113 0.000 1.146 83 P CA 1.342 64.477 63.100 0.059 0.000 0.813 83 P CB -0.012 31.705 31.700 0.029 0.000 0.778 84 A N -1.215 121.669 122.820 0.107 0.000 2.239 84 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 84 A C 0.844 178.536 177.584 0.180 0.000 1.171 84 A CA 0.526 52.664 52.037 0.168 0.000 0.768 84 A CB -0.486 18.573 19.000 0.098 0.000 0.790 84 A HN 0.082 nan 8.150 nan 0.000 0.478 85 V N -0.301 119.680 119.914 0.112 0.000 2.495 85 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 85 V C 0.505 176.609 176.094 0.017 0.000 1.031 85 V CA -0.174 62.117 62.300 -0.015 0.000 0.871 85 V CB 1.520 33.326 31.823 -0.028 0.000 0.988 85 V HN 0.358 nan 8.190 nan 0.000 0.432 86 G N 3.223 111.919 108.800 -0.172 0.000 2.453 86 G HA2 0.684 4.644 3.960 -0.000 0.000 0.323 86 G HA3 0.684 4.644 3.960 -0.000 0.000 0.323 86 G C -1.712 173.150 174.900 -0.062 0.000 1.198 86 G CA -0.614 44.469 45.100 -0.028 0.000 0.959 86 G HN 0.595 nan 8.290 nan 0.000 0.482 87 L N 1.328 122.566 121.223 0.024 0.000 2.356 87 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 87 L C -1.314 175.614 176.870 0.096 0.000 0.996 87 L CA -1.222 53.637 54.840 0.030 0.000 0.822 87 L CB 1.584 43.642 42.059 -0.001 0.000 1.256 87 L HN 0.532 nan 8.230 nan 0.000 0.413 88 Y N 5.248 125.545 120.300 -0.006 0.000 2.404 88 Y HA 0.583 5.133 4.550 -0.000 0.000 0.344 88 Y C -0.853 175.055 175.900 0.014 0.000 0.995 88 Y CA -0.363 57.759 58.100 0.036 0.000 1.201 88 Y CB 1.029 39.521 38.460 0.053 0.000 1.151 88 Y HN 0.391 nan 8.280 nan 0.000 0.517 89 V N 7.540 127.090 119.914 -0.606 0.000 2.313 89 V HA 0.503 4.623 4.120 -0.000 0.000 0.278 89 V C 0.638 176.205 176.094 -0.878 0.000 1.017 89 V CA -0.458 61.497 62.300 -0.575 0.000 0.823 89 V CB 0.743 32.304 31.823 -0.436 0.000 1.010 89 V HN 1.009 nan 8.190 nan 0.000 0.443 90 G N 5.720 114.076 108.800 -0.740 0.000 2.547 90 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 90 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 90 G C -2.742 172.055 174.900 -0.172 0.000 1.211 90 G CA -1.450 43.378 45.100 -0.454 0.000 0.950 90 G HN 0.536 nan 8.290 nan 0.000 0.504 91 P HA 0.311 nan 4.420 nan 0.000 0.272 91 P C 0.285 177.644 177.300 0.097 0.000 1.223 91 P CA 1.107 64.203 63.100 -0.007 0.000 0.784 91 P CB 1.164 32.878 31.700 0.023 0.000 0.923 92 A N 0.083 122.998 122.820 0.159 0.000 2.925 92 A HA -0.086 4.234 4.320 -0.000 0.000 0.265 92 A C -0.051 177.769 177.584 0.393 0.000 1.419 92 A CA 0.749 52.988 52.037 0.336 0.000 0.807 92 A CB -2.377 16.830 19.000 0.346 0.000 1.043 92 A HN 0.305 nan 8.150 nan 0.000 0.600 93 V N 0.767 120.821 119.914 0.233 0.000 2.482 93 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 93 V C 0.410 176.548 176.094 0.073 0.000 1.026 93 V CA -0.721 61.696 62.300 0.195 0.000 0.856 93 V CB 1.688 33.574 31.823 0.105 0.000 1.001 93 V HN 0.631 nan 8.190 nan 0.000 0.424 94 W N 6.429 127.517 121.300 -0.353 0.000 2.181 94 W HA 0.374 5.034 4.660 0.000 0.000 0.335 94 W C -0.280 176.126 176.519 -0.188 0.000 1.310 94 W CA 0.529 57.559 57.345 -0.524 0.000 1.226 94 W CB 0.804 29.797 29.460 -0.778 0.000 1.155 94 W HN 0.924 nan 8.180 nan 0.000 0.565 95 H N 1.231 119.861 119.070 -0.734 0.000 2.961 95 H HA 0.620 5.176 4.556 -0.000 0.000 0.371 95 H C -1.707 173.257 175.328 -0.607 0.000 1.190 95 H CA -1.044 54.723 56.048 -0.468 0.000 1.138 95 H CB 1.876 31.483 29.762 -0.259 0.000 1.816 95 H HN 0.363 nan 8.280 nan 0.000 0.551 96 E N 2.019 122.063 120.200 -0.259 0.000 2.321 96 E HA 0.318 4.668 4.350 -0.000 0.000 0.278 96 E C -1.218 175.353 176.600 -0.049 0.000 0.902 96 E CA -0.923 55.271 56.400 -0.345 0.000 0.758 96 E CB 2.855 32.200 29.700 -0.591 0.000 1.213 96 E HN 0.514 nan 8.360 nan 0.000 0.426 97 M N 3.393 122.970 119.600 -0.039 0.000 2.044 97 M HA 0.356 4.836 4.480 -0.000 0.000 0.333 97 M C -0.795 175.473 176.300 -0.054 0.000 1.004 97 M CA -0.343 54.967 55.300 0.017 0.000 0.954 97 M CB 0.872 33.615 32.600 0.240 0.000 1.468 97 M HN 0.394 nan 8.290 nan 0.000 0.414 98 H N 1.302 120.358 119.070 -0.023 0.000 2.710 98 H HA 0.259 4.815 4.556 -0.000 0.000 0.361 98 H C -0.576 174.687 175.328 -0.109 0.000 1.175 98 H CA -0.486 55.594 56.048 0.052 0.000 1.206 98 H CB 1.569 31.365 29.762 0.057 0.000 1.750 98 H HN 0.594 nan 8.280 nan 0.000 0.553 99 D N 0.767 121.284 120.400 0.195 0.000 2.735 99 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 99 D C -0.773 175.568 176.300 0.067 0.000 1.175 99 D CA 0.765 54.841 54.000 0.126 0.000 0.683 99 D CB -1.803 39.041 40.800 0.075 0.000 1.008 99 D HN 0.252 nan 8.370 nan 0.000 0.416 100 F N 0.974 120.968 119.950 0.073 0.000 2.506 100 F HA 0.127 4.654 4.527 -0.000 0.000 0.371 100 F C 1.678 177.510 175.800 0.054 0.000 1.078 100 F CA -0.565 57.472 58.000 0.062 0.000 1.195 100 F CB 0.369 39.401 39.000 0.054 0.000 1.099 100 F HN -0.056 nan 8.300 nan 0.000 0.548 101 S N 1.213 117.022 115.700 0.181 0.000 2.573 101 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 101 S C 1.342 176.032 174.600 0.150 0.000 1.346 101 S CA -0.300 57.978 58.200 0.130 0.000 1.034 101 S CB 0.997 64.249 63.200 0.087 0.000 0.879 101 S HN 0.746 nan 8.310 nan 0.000 0.528 102 S N 0.972 116.737 115.700 0.109 0.000 2.407 102 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 102 S C 1.043 175.702 174.600 0.099 0.000 1.036 102 S CA 1.373 59.629 58.200 0.093 0.000 1.013 102 S CB -0.837 62.403 63.200 0.067 0.000 0.820 102 S HN 0.963 nan 8.310 nan 0.000 0.476 103 D N -0.008 120.451 120.400 0.099 0.000 2.368 103 D HA 0.155 4.795 4.640 -0.000 0.000 0.218 103 D C 0.382 176.754 176.300 0.120 0.000 1.112 103 D CA -0.602 53.456 54.000 0.097 0.000 0.834 103 D CB -0.988 39.853 40.800 0.069 0.000 0.953 103 D HN 0.421 nan 8.370 nan 0.000 0.505 104 C N 0.952 120.348 119.300 0.159 0.000 2.637 104 C HA 0.469 4.929 4.460 -0.000 0.000 0.418 104 C C 0.087 175.217 174.990 0.233 0.000 1.319 104 C CA -0.182 58.954 59.018 0.196 0.000 1.949 104 C CB -0.190 27.717 27.740 0.278 0.000 2.639 104 C HN 0.184 nan 8.230 nan 0.000 0.594 105 V N 7.993 128.028 119.914 0.201 0.000 2.483 105 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 105 V C -0.173 176.046 176.094 0.209 0.000 1.027 105 V CA -0.339 62.092 62.300 0.218 0.000 0.855 105 V CB 1.336 33.233 31.823 0.124 0.000 0.995 105 V HN 0.952 nan 8.190 nan 0.000 0.424 106 M N 6.515 126.283 119.600 0.279 0.000 2.311 106 M HA 0.702 5.182 4.480 -0.000 0.000 0.325 106 M C -0.934 175.485 176.300 0.199 0.000 1.061 106 M CA -0.189 55.248 55.300 0.229 0.000 0.957 106 M CB 1.674 34.464 32.600 0.316 0.000 1.646 106 M HN 0.772 nan 8.290 nan 0.000 0.434 107 M N 5.215 124.875 119.600 0.101 0.000 2.508 107 M HA 0.776 5.256 4.480 -0.000 0.000 0.327 107 M C -1.973 174.274 176.300 -0.089 0.000 1.160 107 M CA -0.723 54.607 55.300 0.049 0.000 0.980 107 M CB 1.786 34.410 32.600 0.040 0.000 1.693 107 M HN 0.594 nan 8.290 nan 0.000 0.452 108 V N 5.055 124.807 119.914 -0.270 0.000 2.623 108 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 108 V C -0.875 175.109 176.094 -0.183 0.000 1.054 108 V CA -0.689 61.393 62.300 -0.363 0.000 0.882 108 V CB 1.895 33.148 31.823 -0.949 0.000 1.002 108 V HN 0.820 nan 8.190 nan 0.000 0.424 109 L N 4.495 125.730 121.223 0.020 0.000 2.264 109 L HA 0.831 5.170 4.340 -0.000 0.000 0.289 109 L C 0.446 177.492 176.870 0.293 0.000 1.044 109 L CA -0.000 54.930 54.840 0.150 0.000 0.807 109 L CB 1.441 43.583 42.059 0.139 0.000 1.192 109 L HN 0.771 nan 8.230 nan 0.000 0.425 110 A N 1.433 124.410 122.820 0.262 0.000 2.340 110 A HA 0.557 4.877 4.320 -0.000 0.000 0.331 110 A C 0.766 178.457 177.584 0.178 0.000 1.140 110 A CA -0.142 52.004 52.037 0.181 0.000 0.801 110 A CB 1.394 20.502 19.000 0.179 0.000 1.234 110 A HN 0.772 nan 8.150 nan 0.000 0.469 111 S N 0.427 116.062 115.700 -0.108 0.000 2.481 111 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 111 S C 0.373 174.919 174.600 -0.091 0.000 0.996 111 S CA 1.228 59.370 58.200 -0.097 0.000 0.942 111 S CB -0.075 62.861 63.200 -0.440 0.000 0.768 111 S HN 0.768 nan 8.310 nan 0.000 0.520 112 D N -1.277 119.055 120.400 -0.113 0.000 2.643 112 D HA 0.364 5.004 4.640 -0.000 0.000 0.283 112 D C -1.250 174.986 176.300 -0.107 0.000 1.242 112 D CA -0.858 53.028 54.000 -0.190 0.000 0.863 112 D CB 1.108 41.824 40.800 -0.141 0.000 1.382 112 D HN 0.151 nan 8.370 nan 0.000 0.444 113 Y N 0.231 120.574 120.300 0.072 0.000 2.385 113 Y HA 0.083 4.633 4.550 -0.000 0.000 0.346 113 Y C 0.619 176.584 175.900 0.107 0.000 1.270 113 Y CA -0.438 57.721 58.100 0.100 0.000 1.472 113 Y CB 0.304 38.810 38.460 0.077 0.000 1.354 113 Y HN 0.262 nan 8.280 nan 0.000 0.611 114 Y N 2.179 122.616 120.300 0.228 0.000 2.597 114 Y HA 0.134 4.684 4.550 -0.000 0.000 0.336 114 Y C -0.365 175.614 175.900 0.131 0.000 1.216 114 Y CA -0.191 57.986 58.100 0.128 0.000 1.463 114 Y CB 0.455 38.944 38.460 0.048 0.000 1.303 114 Y HN 0.594 nan 8.280 nan 0.000 0.576 115 D N 3.716 123.578 120.400 -0.897 0.000 2.362 115 D HA 0.105 4.744 4.640 -0.000 0.000 0.228 115 D C -0.126 175.887 176.300 -0.479 0.000 1.326 115 D CA -0.397 53.257 54.000 -0.576 0.000 0.927 115 D CB 0.410 41.103 40.800 -0.179 0.000 1.501 115 D HN 0.605 nan 8.370 nan 0.000 0.519 116 E N 0.255 120.073 120.200 -0.637 0.000 2.284 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 116 E C 1.706 178.277 176.600 -0.049 0.000 1.008 116 E CA 1.747 57.955 56.400 -0.320 0.000 0.829 116 E CB -0.369 29.184 29.700 -0.245 0.000 0.744 116 E HN 0.547 nan 8.360 nan 0.000 0.491 117 T N -2.426 112.101 114.554 -0.046 0.000 3.219 117 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 117 T C 0.923 175.640 174.700 0.028 0.000 1.099 117 T CA 0.591 62.692 62.100 0.001 0.000 0.988 117 T CB 0.011 68.869 68.868 -0.018 0.000 0.999 117 T HN 0.068 nan 8.240 nan 0.000 0.550 118 D N -0.617 119.823 120.400 0.066 0.000 2.407 118 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 118 D C -0.388 175.865 176.300 -0.077 0.000 1.083 118 D CA -0.448 53.536 54.000 -0.026 0.000 0.844 118 D CB 0.066 40.817 40.800 -0.083 0.000 0.967 118 D HN 0.425 nan 8.370 nan 0.000 0.506 119 Y N 0.605 120.848 120.300 -0.096 0.000 2.336 119 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 119 Y C 0.546 176.403 175.900 -0.073 0.000 1.211 119 Y CA -0.031 58.021 58.100 -0.080 0.000 1.346 119 Y CB 0.888 39.312 38.460 -0.060 0.000 1.271 119 Y HN -0.078 nan 8.280 nan 0.000 0.538 120 I N 4.442 125.054 120.570 0.070 0.000 2.521 120 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 120 I C 0.241 176.470 176.117 0.187 0.000 1.054 120 I CA -0.366 60.998 61.300 0.107 0.000 1.117 120 I CB 1.363 39.417 38.000 0.089 0.000 1.217 120 I HN 0.689 nan 8.210 nan 0.000 0.469 121 R N 2.369 122.997 120.500 0.212 0.000 2.334 121 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 121 R C 0.387 176.899 176.300 0.354 0.000 0.905 121 R CA 0.146 56.373 56.100 0.212 0.000 1.064 121 R CB 0.611 30.994 30.300 0.138 0.000 1.046 121 R HN 0.552 nan 8.270 nan 0.000 0.508 122 Q N -0.045 119.983 119.800 0.381 0.000 2.333 122 Q HA 0.069 4.409 4.340 -0.000 0.000 0.265 122 Q C -0.359 175.899 176.000 0.430 0.000 0.989 122 Q CA -0.332 55.692 55.803 0.369 0.000 0.842 122 Q CB 1.477 30.345 28.738 0.216 0.000 1.262 122 Q HN 0.107 nan 8.270 nan 0.000 0.451 123 Y N 4.175 124.591 120.300 0.193 0.000 2.114 123 Y HA -0.345 4.205 4.550 -0.000 0.000 0.282 123 Y C 1.130 177.057 175.900 0.044 0.000 1.165 123 Y CA 2.910 60.913 58.100 -0.162 0.000 1.148 123 Y CB 0.241 38.447 38.460 -0.424 0.000 0.972 123 Y HN 0.767 nan 8.280 nan 0.000 0.504 124 D N -0.586 119.854 120.400 0.067 0.000 2.092 124 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 124 D C 1.628 177.910 176.300 -0.030 0.000 0.994 124 D CA 1.678 55.661 54.000 -0.027 0.000 0.828 124 D CB -0.708 40.108 40.800 0.028 0.000 0.963 124 D HN 0.319 nan 8.370 nan 0.000 0.450 125 N N 0.193 118.934 118.700 0.068 0.000 2.104 125 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 125 N C 1.637 177.204 175.510 0.096 0.000 1.024 125 N CA 0.783 53.886 53.050 0.087 0.000 0.853 125 N CB -0.742 37.818 38.487 0.122 0.000 1.008 125 N HN 0.285 nan 8.380 nan 0.000 0.424 126 F N 2.643 122.596 119.950 0.006 0.000 2.043 126 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 126 F C 2.044 177.802 175.800 -0.071 0.000 1.121 126 F CA 1.627 59.635 58.000 0.014 0.000 1.199 126 F CB -0.247 38.796 39.000 0.072 0.000 0.968 126 F HN -0.200 nan 8.300 nan 0.000 0.478 127 K N 1.004 121.055 120.400 -0.582 0.000 2.034 127 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 127 K C 2.115 178.480 176.600 -0.392 0.000 1.051 127 K CA 1.956 57.859 56.287 -0.639 0.000 0.931 127 K CB -0.871 31.343 32.500 -0.476 0.000 0.715 127 K HN 0.348 nan 8.250 nan 0.000 0.446 128 K N -0.352 119.921 120.400 -0.212 0.000 2.015 128 K HA -0.234 4.086 4.320 -0.000 0.000 0.216 128 K C 2.236 178.774 176.600 -0.105 0.000 1.052 128 K CA 1.968 58.186 56.287 -0.114 0.000 0.937 128 K CB -0.489 31.991 32.500 -0.034 0.000 0.719 128 K HN 0.137 nan 8.250 nan 0.000 0.446 129 Y N 1.217 121.401 120.300 -0.194 0.000 2.139 129 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 129 Y C 1.817 177.592 175.900 -0.208 0.000 1.179 129 Y CA 1.439 59.445 58.100 -0.156 0.000 1.161 129 Y CB -0.062 38.345 38.460 -0.089 0.000 0.970 129 Y HN 0.047 nan 8.280 nan 0.000 0.511 130 I N 0.161 120.555 120.570 -0.293 0.000 2.113 130 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 130 I C 2.743 178.703 176.117 -0.263 0.000 1.070 130 I CA 1.536 62.636 61.300 -0.334 0.000 1.332 130 I CB -1.974 35.751 38.000 -0.458 0.000 1.044 130 I HN 0.349 nan 8.210 nan 0.000 0.402 131 A N 0.843 123.528 122.820 -0.225 0.000 1.859 131 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 131 A C 2.433 179.921 177.584 -0.160 0.000 1.209 131 A CA 2.685 54.624 52.037 -0.162 0.000 0.639 131 A CB -0.963 17.956 19.000 -0.135 0.000 0.835 131 A HN 0.452 nan 8.150 nan 0.000 0.450 132 K N -0.366 119.930 120.400 -0.173 0.000 2.030 132 K HA -0.251 4.069 4.320 -0.000 0.000 0.222 132 K C 1.865 178.352 176.600 -0.188 0.000 1.056 132 K CA 2.423 58.610 56.287 -0.168 0.000 0.957 132 K CB -0.533 31.849 32.500 -0.197 0.000 0.727 132 K HN 0.513 nan 8.250 nan 0.000 0.452 133 I N 1.434 121.839 120.570 -0.274 0.000 2.143 133 I HA -0.406 3.764 4.170 -0.000 0.000 0.245 133 I C 2.171 178.198 176.117 -0.150 0.000 1.068 133 I CA 1.747 62.899 61.300 -0.248 0.000 1.326 133 I CB -0.841 36.973 38.000 -0.310 0.000 1.028 133 I HN 0.421 nan 8.210 nan 0.000 0.412 134 N N 1.182 119.802 118.700 -0.132 0.000 2.061 134 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 134 N C 1.980 177.446 175.510 -0.074 0.000 1.030 134 N CA 1.473 54.470 53.050 -0.089 0.000 0.856 134 N CB -0.527 37.912 38.487 -0.080 0.000 1.023 134 N HN 0.391 nan 8.380 nan 0.000 0.424 135 L N 1.039 122.214 121.223 -0.080 0.000 2.021 135 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 135 L C 1.086 177.921 176.870 -0.058 0.000 1.074 135 L CA 1.474 56.276 54.840 -0.064 0.000 0.760 135 L CB -0.817 41.203 42.059 -0.065 0.000 0.889 135 L HN 0.279 nan 8.230 nan 0.000 0.433 136 E N 0.000 120.158 120.200 -0.071 0.000 2.725 136 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 136 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 136 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440