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 3hyc_1_G DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.028 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.067 42.059 0.013 0.000 0.961 9 A N 0.487 123.324 122.820 0.027 0.000 2.303 9 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 9 A C -0.284 177.323 177.584 0.038 0.000 1.149 9 A CA 0.210 52.268 52.037 0.035 0.000 0.822 9 A CB 1.295 20.311 19.000 0.026 0.000 1.131 9 A HN 0.657 nan 8.150 nan 0.000 0.493 10 T N -2.355 112.235 114.554 0.060 0.000 2.864 10 T HA 0.337 4.687 4.350 -0.000 0.000 0.289 10 T C 0.849 175.573 174.700 0.039 0.000 1.082 10 T CA 0.045 62.189 62.100 0.074 0.000 1.009 10 T CB 0.628 69.585 68.868 0.149 0.000 1.234 10 T HN 1.432 nan 8.240 nan 0.000 0.526 11 C N -0.104 119.171 119.300 -0.041 0.000 2.511 11 C HA 0.330 4.790 4.460 -0.000 0.000 0.277 11 C C 1.189 175.968 174.990 -0.352 0.000 1.451 11 C CA -0.433 58.453 59.018 -0.219 0.000 1.735 11 C CB -2.683 24.860 27.740 -0.329 0.000 1.704 11 C HN 0.780 nan 8.230 nan 0.000 0.571 12 Y N 1.402 121.735 120.300 0.054 0.000 2.500 12 Y HA 0.494 5.043 4.550 -0.000 0.000 0.246 12 Y C 1.462 177.405 175.900 0.073 0.000 1.146 12 Y CA 0.594 58.737 58.100 0.071 0.000 1.230 12 Y CB 0.232 38.759 38.460 0.112 0.000 1.214 12 Y HN 0.565 nan 8.280 nan 0.000 0.526 13 G N 0.338 109.243 108.800 0.175 0.000 2.459 13 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.685 13 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.685 13 G C -3.187 171.793 174.900 0.134 0.000 1.303 13 G CA -1.611 43.567 45.100 0.130 0.000 0.907 13 G HN -0.199 nan 8.290 nan 0.000 0.632 14 P HA 0.430 nan 4.420 nan 0.000 0.267 14 P C 0.311 177.680 177.300 0.115 0.000 1.200 14 P CA -0.026 63.125 63.100 0.086 0.000 0.772 14 P CB 1.127 32.865 31.700 0.063 0.000 0.855 15 V N -0.867 119.103 119.914 0.093 0.000 3.001 15 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 15 V C 0.010 176.145 176.094 0.067 0.000 1.099 15 V CA -1.074 61.288 62.300 0.104 0.000 0.989 15 V CB 1.592 33.440 31.823 0.043 0.000 1.040 15 V HN 0.611 nan 8.190 nan 0.000 0.434 16 S N 2.273 118.019 115.700 0.077 0.000 2.584 16 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 16 S C 1.399 176.019 174.600 0.034 0.000 1.346 16 S CA 0.152 58.385 58.200 0.055 0.000 1.018 16 S CB 1.176 64.414 63.200 0.064 0.000 0.899 16 S HN 2.014 nan 8.310 nan 0.000 0.542 17 A N 1.625 124.462 122.820 0.028 0.000 1.933 17 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 17 A C 1.887 179.482 177.584 0.017 0.000 1.175 17 A CA 1.638 53.686 52.037 0.019 0.000 0.628 17 A CB -0.966 18.045 19.000 0.018 0.000 0.814 17 A HN 0.932 nan 8.150 nan 0.000 0.444 18 D N -0.174 120.241 120.400 0.025 0.000 2.084 18 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 18 D C 2.097 178.411 176.300 0.024 0.000 0.990 18 D CA 1.657 55.673 54.000 0.027 0.000 0.826 18 D CB -0.418 40.403 40.800 0.036 0.000 0.971 18 D HN 0.219 nan 8.370 nan 0.000 0.453 19 V N 1.213 121.145 119.914 0.029 0.000 2.392 19 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 19 V C 2.425 178.499 176.094 -0.033 0.000 1.059 19 V CA 1.393 63.699 62.300 0.011 0.000 1.051 19 V CB -0.360 31.479 31.823 0.026 0.000 0.658 19 V HN 0.123 nan 8.190 nan 0.000 0.455 20 M N 0.483 120.065 119.600 -0.030 0.000 2.132 20 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 20 M C 2.063 178.353 176.300 -0.017 0.000 1.065 20 M CA 2.153 57.433 55.300 -0.034 0.000 1.122 20 M CB -0.671 31.917 32.600 -0.020 0.000 1.365 20 M HN 0.259 nan 8.290 nan 0.000 0.411 21 A N -0.415 122.403 122.820 -0.004 0.000 1.933 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 21 A C 2.144 179.731 177.584 0.004 0.000 1.175 21 A CA 1.922 53.960 52.037 0.002 0.000 0.628 21 A CB -0.609 18.396 19.000 0.008 0.000 0.814 21 A HN 0.575 nan 8.150 nan 0.000 0.444 22 K N -0.300 120.104 120.400 0.006 0.000 2.097 22 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 22 K C 2.227 178.830 176.600 0.005 0.000 1.050 22 K CA 1.030 57.324 56.287 0.011 0.000 0.938 22 K CB -0.279 32.234 32.500 0.022 0.000 0.718 22 K HN 0.417 nan 8.250 nan 0.000 0.442 23 A N 1.555 124.369 122.820 -0.010 0.000 1.969 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 23 A C 1.784 179.363 177.584 -0.009 0.000 1.169 23 A CA 1.349 53.375 52.037 -0.018 0.000 0.635 23 A CB -0.344 18.626 19.000 -0.049 0.000 0.810 23 A HN 0.290 nan 8.150 nan 0.000 0.445 24 E N 0.166 120.362 120.200 -0.007 0.000 2.118 24 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 24 E C 0.953 177.554 176.600 0.002 0.000 0.992 24 E CA 1.174 57.573 56.400 -0.002 0.000 0.804 24 E CB -0.158 29.542 29.700 -0.001 0.000 0.741 24 E HN 0.563 nan 8.360 nan 0.000 0.458 25 N N 0.373 119.075 118.700 0.004 0.000 2.336 25 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 25 N C -0.020 175.495 175.510 0.008 0.000 1.113 25 N CA 0.256 53.309 53.050 0.006 0.000 0.858 25 N CB 0.494 38.986 38.487 0.008 0.000 0.970 25 N HN 0.078 nan 8.380 nan 0.000 0.471 26 I N 1.820 122.395 120.570 0.009 0.000 2.505 26 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 26 I C 1.439 177.562 176.117 0.009 0.000 1.104 26 I CA 0.337 61.645 61.300 0.014 0.000 1.387 26 I CB 0.683 38.693 38.000 0.017 0.000 1.404 26 I HN -0.087 nan 8.210 nan 0.000 0.528 27 R N 4.482 124.987 120.500 0.008 0.000 2.307 27 R HA 0.269 4.609 4.340 -0.000 0.000 0.200 27 R C -0.229 176.072 176.300 0.001 0.000 0.893 27 R CA -0.025 56.076 56.100 0.002 0.000 1.042 27 R CB 0.512 30.809 30.300 -0.005 0.000 1.059 27 R HN 0.453 nan 8.270 nan 0.000 0.530 28 L N 0.662 121.889 121.223 0.006 0.000 2.464 28 L HA 0.469 4.808 4.340 -0.000 0.000 0.266 28 L C -1.740 175.145 176.870 0.025 0.000 0.965 28 L CA -1.025 53.819 54.840 0.007 0.000 0.833 28 L CB 2.023 44.073 42.059 -0.015 0.000 1.296 28 L HN -0.131 nan 8.230 nan 0.000 0.405 29 L N 6.198 127.433 121.223 0.019 0.000 2.318 29 L HA 0.637 4.977 4.340 -0.000 0.000 0.277 29 L C -1.121 175.744 176.870 -0.008 0.000 1.008 29 L CA -0.052 54.798 54.840 0.016 0.000 0.846 29 L CB 0.876 42.941 42.059 0.011 0.000 1.220 29 L HN 0.590 nan 8.230 nan 0.000 0.423 30 I N 5.748 126.302 120.570 -0.028 0.000 2.395 30 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 30 I C -0.431 175.490 176.117 -0.325 0.000 1.023 30 I CA -0.307 60.918 61.300 -0.126 0.000 1.350 30 I CB 1.005 38.964 38.000 -0.068 0.000 1.409 30 I HN 0.499 nan 8.210 nan 0.000 0.507 31 L N 4.904 125.961 121.223 -0.276 0.000 2.346 31 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 31 L C -0.569 176.139 176.870 -0.269 0.000 1.007 31 L CA -0.795 53.886 54.840 -0.265 0.000 0.818 31 L CB 1.991 43.996 42.059 -0.090 0.000 1.284 31 L HN 0.497 nan 8.230 nan 0.000 0.424 32 D N 0.482 120.745 120.400 -0.227 0.000 2.264 32 D HA 0.308 4.947 4.640 -0.000 0.000 0.249 32 D C 0.464 176.784 176.300 0.034 0.000 1.070 32 D CA -0.399 53.570 54.000 -0.051 0.000 0.912 32 D CB 2.063 42.892 40.800 0.049 0.000 1.193 32 D HN 0.174 nan 8.370 nan 0.000 0.427 33 V N 1.741 121.703 119.914 0.082 0.000 2.249 33 V HA -0.039 4.081 4.120 -0.000 0.000 0.239 33 V C 0.416 176.571 176.094 0.101 0.000 1.038 33 V CA 0.958 63.342 62.300 0.140 0.000 1.005 33 V CB -0.384 31.546 31.823 0.178 0.000 0.646 33 V HN 0.619 nan 8.190 nan 0.000 0.455 34 D N 0.592 121.034 120.400 0.069 0.000 2.401 34 D HA 0.356 4.996 4.640 -0.000 0.000 0.254 34 D C 1.127 177.447 176.300 0.034 0.000 1.192 34 D CA 1.350 55.369 54.000 0.031 0.000 0.885 34 D CB 0.833 41.647 40.800 0.023 0.000 1.147 34 D HN 0.576 nan 8.370 nan 0.000 0.478 35 G N 1.301 110.111 108.800 0.017 0.000 2.179 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G C 0.812 175.736 174.900 0.039 0.000 0.977 35 G CA 0.347 45.461 45.100 0.024 0.000 0.641 35 G HN 0.476 nan 8.290 nan 0.000 0.533 36 V N -0.550 119.394 119.914 0.050 0.000 3.161 36 V HA 0.337 4.457 4.120 -0.000 0.000 0.221 36 V C 2.298 178.437 176.094 0.075 0.000 1.296 36 V CA 1.205 63.539 62.300 0.058 0.000 1.306 36 V CB -0.026 31.829 31.823 0.055 0.000 1.171 36 V HN 0.189 nan 8.190 nan 0.000 0.513 37 L N 1.073 122.362 121.223 0.109 0.000 2.446 37 L HA 0.182 4.522 4.340 -0.000 0.000 0.219 37 L C 1.081 178.040 176.870 0.148 0.000 1.116 37 L CA 0.729 55.684 54.840 0.192 0.000 0.844 37 L CB 0.153 42.407 42.059 0.325 0.000 0.970 37 L HN 0.479 nan 8.230 nan 0.000 0.457 38 S N -2.210 113.509 115.700 0.031 0.000 2.638 38 S HA 0.199 4.669 4.470 -0.000 0.000 0.302 38 S C 0.359 174.945 174.600 -0.024 0.000 1.096 38 S CA -0.575 57.582 58.200 -0.072 0.000 0.953 38 S CB 1.536 64.632 63.200 -0.173 0.000 1.107 38 S HN 0.203 nan 8.310 nan 0.000 0.503 39 D N -0.183 120.202 120.400 -0.025 0.000 2.403 39 D HA 0.151 4.791 4.640 -0.000 0.000 0.227 39 D C 1.460 177.741 176.300 -0.032 0.000 0.995 39 D CA 0.922 54.916 54.000 -0.009 0.000 0.928 39 D CB -0.994 39.817 40.800 0.017 0.000 0.887 39 D HN 1.338 nan 8.370 nan 0.000 0.529 40 G N -0.581 108.191 108.800 -0.045 0.000 2.199 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 40 G C 0.084 174.925 174.900 -0.098 0.000 0.982 40 G CA 0.288 45.358 45.100 -0.050 0.000 0.632 40 G HN 0.428 nan 8.290 nan 0.000 0.529 41 L N 0.531 121.660 121.223 -0.157 0.000 2.360 41 L HA 0.776 5.115 4.340 -0.000 0.000 0.271 41 L C 0.437 177.114 176.870 -0.322 0.000 1.057 41 L CA -1.004 53.654 54.840 -0.302 0.000 0.803 41 L CB 1.835 43.586 42.059 -0.514 0.000 1.207 41 L HN 0.239 nan 8.230 nan 0.000 0.445 42 I N 1.580 121.947 120.570 -0.337 0.000 2.439 42 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 42 I C -1.221 174.751 176.117 -0.242 0.000 1.023 42 I CA -0.413 60.761 61.300 -0.209 0.000 1.100 42 I CB 0.868 38.815 38.000 -0.089 0.000 1.238 42 I HN 0.381 nan 8.210 nan 0.000 0.445 43 Y N 7.610 127.890 120.300 -0.035 0.000 2.365 43 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 43 Y C 0.232 176.124 175.900 -0.014 0.000 1.016 43 Y CA -0.323 57.763 58.100 -0.023 0.000 1.196 43 Y CB 0.956 39.400 38.460 -0.026 0.000 1.167 43 Y HN 0.421 nan 8.280 nan 0.000 0.509 44 M N 2.241 121.907 119.600 0.109 0.000 2.664 44 M HA 0.737 5.217 4.480 -0.000 0.000 0.314 44 M C 0.304 176.641 176.300 0.063 0.000 1.200 44 M CA -0.681 54.659 55.300 0.067 0.000 0.916 44 M CB 2.430 35.049 32.600 0.032 0.000 1.717 44 M HN 0.806 nan 8.290 nan 0.000 0.470 45 G N -0.029 108.798 108.800 0.045 0.000 2.658 45 G HA2 0.363 4.322 3.960 -0.000 0.000 0.292 45 G HA3 0.363 4.322 3.960 -0.000 0.000 0.292 45 G C -0.236 174.679 174.900 0.025 0.000 1.320 45 G CA -0.575 44.547 45.100 0.036 0.000 0.933 45 G HN 0.684 nan 8.290 nan 0.000 0.476 46 N N -0.427 118.286 118.700 0.021 0.000 2.396 46 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 46 N C 0.964 176.483 175.510 0.014 0.000 1.028 46 N CA 0.605 53.664 53.050 0.016 0.000 0.893 46 N CB 0.085 38.580 38.487 0.014 0.000 0.967 46 N HN 0.496 nan 8.380 nan 0.000 0.440 47 N N -0.358 118.351 118.700 0.015 0.000 2.376 47 N HA 0.249 4.989 4.740 -0.000 0.000 0.249 47 N C 0.544 176.064 175.510 0.016 0.000 1.140 47 N CA 0.165 53.223 53.050 0.014 0.000 0.870 47 N CB 0.538 39.033 38.487 0.012 0.000 1.124 47 N HN 0.117 nan 8.380 nan 0.000 0.505 48 G N 0.389 109.200 108.800 0.018 0.000 2.166 48 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 48 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 48 G C -0.147 174.767 174.900 0.024 0.000 0.986 48 G CA 0.090 45.202 45.100 0.020 0.000 0.683 48 G HN 0.405 nan 8.290 nan 0.000 0.527 49 E N 0.253 120.469 120.200 0.026 0.000 2.404 49 E HA 0.502 4.852 4.350 -0.000 0.000 0.261 49 E C 0.405 177.030 176.600 0.042 0.000 1.074 49 E CA 0.397 56.816 56.400 0.031 0.000 0.917 49 E CB 0.787 30.504 29.700 0.029 0.000 0.965 49 E HN 0.541 nan 8.360 nan 0.000 0.433 50 E N 2.110 122.338 120.200 0.048 0.000 2.278 50 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 50 E C -1.741 174.903 176.600 0.072 0.000 0.890 50 E CA -0.617 55.821 56.400 0.063 0.000 0.770 50 E CB 0.737 30.469 29.700 0.053 0.000 1.212 50 E HN 0.270 nan 8.360 nan 0.000 0.415 51 L N 3.417 124.703 121.223 0.105 0.000 2.381 51 L HA 0.579 4.918 4.340 -0.000 0.000 0.268 51 L C -0.475 176.490 176.870 0.159 0.000 0.997 51 L CA -0.565 54.330 54.840 0.092 0.000 0.818 51 L CB 2.041 44.108 42.059 0.013 0.000 1.310 51 L HN 0.452 nan 8.230 nan 0.000 0.416 52 K N 1.275 121.706 120.400 0.052 0.000 2.385 52 K HA 0.883 5.203 4.320 -0.000 0.000 0.248 52 K C -1.122 175.334 176.600 -0.239 0.000 0.955 52 K CA -0.928 55.319 56.287 -0.067 0.000 0.816 52 K CB 2.449 34.796 32.500 -0.256 0.000 1.250 52 K HN 0.630 nan 8.250 nan 0.000 0.434 53 A N 2.742 125.419 122.820 -0.239 0.000 2.276 53 A HA 0.673 4.993 4.320 -0.000 0.000 0.316 53 A C -1.125 176.220 177.584 -0.398 0.000 1.229 53 A CA -0.478 51.434 52.037 -0.209 0.000 0.851 53 A CB -0.034 18.961 19.000 -0.008 0.000 1.165 53 A HN 0.564 nan 8.150 nan 0.000 0.513 54 F N 0.993 120.976 119.950 0.055 0.000 2.492 54 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 54 F C 0.527 176.353 175.800 0.044 0.000 1.079 54 F CA -0.626 57.403 58.000 0.048 0.000 0.967 54 F CB 2.004 41.028 39.000 0.040 0.000 1.169 54 F HN 0.688 nan 8.300 nan 0.000 0.472 55 N N 0.602 119.445 118.700 0.238 0.000 2.499 55 N HA 0.253 4.993 4.740 -0.000 0.000 0.281 55 N C 0.514 176.108 175.510 0.140 0.000 1.098 55 N CA -0.233 52.907 53.050 0.150 0.000 0.979 55 N CB 1.565 40.122 38.487 0.117 0.000 1.121 55 N HN 0.479 nan 8.380 nan 0.000 0.466 56 V N 3.920 123.900 119.914 0.110 0.000 2.427 56 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 56 V C 2.088 178.250 176.094 0.112 0.000 1.051 56 V CA 1.583 63.943 62.300 0.100 0.000 1.048 56 V CB -0.493 31.377 31.823 0.078 0.000 0.666 56 V HN 0.700 nan 8.190 nan 0.000 0.456 57 R N -0.348 120.213 120.500 0.102 0.000 2.193 57 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 57 R C 1.813 178.202 176.300 0.147 0.000 1.055 57 R CA 1.085 57.252 56.100 0.112 0.000 0.995 57 R CB -0.363 29.977 30.300 0.068 0.000 0.893 57 R HN 0.529 nan 8.270 nan 0.000 0.459 58 D N 0.383 120.859 120.400 0.127 0.000 2.144 58 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 58 D C 1.916 178.281 176.300 0.107 0.000 0.984 58 D CA 1.437 55.507 54.000 0.117 0.000 0.834 58 D CB -0.383 40.486 40.800 0.114 0.000 0.955 58 D HN 0.326 nan 8.370 nan 0.000 0.465 59 G N 0.032 108.894 108.800 0.105 0.000 2.459 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 59 G C 1.618 176.573 174.900 0.091 0.000 1.183 59 G CA 0.788 45.932 45.100 0.073 0.000 0.776 59 G HN 0.288 nan 8.290 nan 0.000 0.552 60 Y N 1.986 122.300 120.300 0.025 0.000 2.151 60 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 60 Y C 2.791 178.707 175.900 0.027 0.000 1.166 60 Y CA 1.808 59.923 58.100 0.025 0.000 1.163 60 Y CB -0.445 38.033 38.460 0.031 0.000 0.974 60 Y HN 0.144 nan 8.280 nan 0.000 0.511 61 G N -0.019 108.915 108.800 0.223 0.000 2.404 61 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 61 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 61 G C 1.726 176.651 174.900 0.041 0.000 1.174 61 G CA 1.176 46.362 45.100 0.144 0.000 0.780 61 G HN 0.472 nan 8.290 nan 0.000 0.537 62 I N 0.103 120.690 120.570 0.029 0.000 2.208 62 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 62 I C 3.051 179.147 176.117 -0.036 0.000 1.097 62 I CA 0.933 62.232 61.300 -0.002 0.000 1.363 62 I CB -0.129 37.868 38.000 -0.005 0.000 1.051 62 I HN 0.048 nan 8.210 nan 0.000 0.413 63 R N -0.082 120.375 120.500 -0.072 0.000 2.073 63 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 63 R C 2.445 178.663 176.300 -0.137 0.000 1.134 63 R CA 1.717 57.747 56.100 -0.117 0.000 0.952 63 R CB -0.856 29.342 30.300 -0.170 0.000 0.850 63 R HN 0.439 nan 8.270 nan 0.000 0.433 64 C N 0.097 119.291 119.300 -0.176 0.000 2.388 64 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 64 C C 2.932 177.888 174.990 -0.056 0.000 1.210 64 C CA 1.052 59.992 59.018 -0.129 0.000 1.743 64 C CB -1.164 26.523 27.740 -0.088 0.000 2.047 64 C HN 0.600 nan 8.230 nan 0.000 0.458 65 A N -0.108 122.695 122.820 -0.029 0.000 1.917 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 65 A C 2.093 179.670 177.584 -0.013 0.000 1.182 65 A CA 1.810 53.841 52.037 -0.009 0.000 0.633 65 A CB -0.683 18.319 19.000 0.003 0.000 0.819 65 A HN 0.650 nan 8.150 nan 0.000 0.448 66 L N -0.338 120.872 121.223 -0.022 0.000 2.141 66 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 66 L C 2.709 179.566 176.870 -0.021 0.000 1.094 66 L CA 1.655 56.485 54.840 -0.016 0.000 0.763 66 L CB -0.403 41.644 42.059 -0.021 0.000 0.908 66 L HN 0.656 nan 8.230 nan 0.000 0.437 67 T N -5.770 108.763 114.554 -0.035 0.000 3.129 67 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 67 T C 1.195 175.881 174.700 -0.023 0.000 1.117 67 T CA 0.372 62.452 62.100 -0.034 0.000 1.034 67 T CB 0.097 68.935 68.868 -0.050 0.000 0.968 67 T HN 0.083 nan 8.240 nan 0.000 0.526 68 S N 1.444 117.133 115.700 -0.018 0.000 2.601 68 S HA 0.291 4.760 4.470 -0.000 0.000 0.244 68 S C 0.084 174.682 174.600 -0.004 0.000 1.001 68 S CA -0.225 57.969 58.200 -0.010 0.000 0.984 68 S CB -0.258 62.938 63.200 -0.007 0.000 0.842 68 S HN 0.606 nan 8.310 nan 0.000 0.474 69 D N 0.975 121.373 120.400 -0.003 0.000 2.907 69 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 69 D C -0.724 175.578 176.300 0.004 0.000 1.141 69 D CA 0.617 54.617 54.000 0.002 0.000 0.779 69 D CB -1.361 39.440 40.800 0.001 0.000 1.095 69 D HN 0.498 nan 8.370 nan 0.000 0.430 70 I N 0.932 121.505 120.570 0.005 0.000 2.411 70 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 70 I C 0.532 176.658 176.117 0.014 0.000 1.012 70 I CA -0.895 60.410 61.300 0.008 0.000 1.119 70 I CB 1.459 39.463 38.000 0.008 0.000 1.261 70 I HN -0.088 nan 8.210 nan 0.000 0.448 71 E N 4.917 125.128 120.200 0.019 0.000 2.373 71 E HA 0.296 4.646 4.350 -0.000 0.000 0.267 71 E C -0.753 175.869 176.600 0.037 0.000 1.032 71 E CA -0.127 56.297 56.400 0.039 0.000 0.889 71 E CB 2.180 31.904 29.700 0.040 0.000 0.984 71 E HN 0.223 nan 8.360 nan 0.000 0.425 72 V N 1.804 121.752 119.914 0.058 0.000 2.495 72 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 72 V C -0.037 176.108 176.094 0.085 0.000 1.031 72 V CA -0.641 61.686 62.300 0.046 0.000 0.871 72 V CB 1.539 33.376 31.823 0.025 0.000 0.988 72 V HN 0.750 nan 8.190 nan 0.000 0.432 73 A N 5.316 128.176 122.820 0.066 0.000 2.469 73 A HA 0.969 5.289 4.320 -0.000 0.000 0.299 73 A C -1.175 176.452 177.584 0.072 0.000 1.098 73 A CA -0.620 51.488 52.037 0.118 0.000 0.737 73 A CB 1.559 20.633 19.000 0.123 0.000 1.312 73 A HN 0.725 nan 8.150 nan 0.000 0.414 74 I N 1.250 121.894 120.570 0.124 0.000 2.499 74 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 74 I C -1.121 175.092 176.117 0.159 0.000 1.048 74 I CA -0.243 61.108 61.300 0.084 0.000 1.062 74 I CB 1.976 40.015 38.000 0.066 0.000 1.238 74 I HN 0.489 nan 8.210 nan 0.000 0.426 75 I N 5.061 125.697 120.570 0.109 0.000 2.362 75 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 75 I C -0.087 176.110 176.117 0.134 0.000 0.994 75 I CA -0.146 61.247 61.300 0.155 0.000 1.158 75 I CB 1.856 39.943 38.000 0.145 0.000 1.315 75 I HN 0.458 nan 8.210 nan 0.000 0.451 76 T N 3.304 117.943 114.554 0.141 0.000 2.909 76 T HA 0.396 4.745 4.350 -0.000 0.000 0.299 76 T C 0.937 175.699 174.700 0.105 0.000 1.073 76 T CA -0.357 61.812 62.100 0.115 0.000 0.999 76 T CB 1.733 70.666 68.868 0.108 0.000 1.098 76 T HN 0.763 nan 8.240 nan 0.000 0.477 77 G N 2.707 111.558 108.800 0.086 0.000 2.534 77 G HA2 0.055 4.014 3.960 -0.000 0.000 0.217 77 G HA3 0.055 4.014 3.960 -0.000 0.000 0.217 77 G C 0.693 175.631 174.900 0.064 0.000 1.128 77 G CA 0.435 45.577 45.100 0.071 0.000 0.784 77 G HN 0.710 nan 8.290 nan 0.000 0.542 78 R N -0.327 120.212 120.500 0.065 0.000 2.902 78 R HA 0.612 4.952 4.340 -0.000 0.000 0.258 78 R C -1.243 175.092 176.300 0.057 0.000 1.071 78 R CA -0.937 55.196 56.100 0.056 0.000 1.024 78 R CB 1.131 31.462 30.300 0.051 0.000 1.184 78 R HN -0.082 nan 8.270 nan 0.000 0.492 79 K N 0.336 120.764 120.400 0.046 0.000 2.183 79 K HA 0.564 4.883 4.320 -0.000 0.000 0.274 79 K C -1.461 175.165 176.600 0.044 0.000 1.009 79 K CA -0.398 55.914 56.287 0.041 0.000 0.888 79 K CB 1.488 34.006 32.500 0.029 0.000 1.078 79 K HN 0.740 nan 8.250 nan 0.000 0.459 80 A N 4.077 126.927 122.820 0.050 0.000 2.429 80 A HA 0.213 4.533 4.320 -0.000 0.000 0.289 80 A C 0.266 177.883 177.584 0.056 0.000 1.043 80 A CA -0.746 51.326 52.037 0.058 0.000 0.722 80 A CB 1.393 20.440 19.000 0.078 0.000 1.243 80 A HN 0.910 nan 8.150 nan 0.000 0.415 81 K N 1.632 122.059 120.400 0.046 0.000 2.152 81 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 81 K C 1.738 178.368 176.600 0.049 0.000 1.048 81 K CA 2.116 58.425 56.287 0.036 0.000 0.933 81 K CB -0.406 32.111 32.500 0.028 0.000 0.721 81 K HN 0.853 nan 8.250 nan 0.000 0.447 82 L N -1.203 120.068 121.223 0.080 0.000 2.083 82 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 82 L C 1.999 178.951 176.870 0.137 0.000 1.083 82 L CA 1.322 56.236 54.840 0.123 0.000 0.752 82 L CB -0.954 41.205 42.059 0.167 0.000 0.899 82 L HN -0.188 nan 8.230 nan 0.000 0.433 83 V N 0.267 120.265 119.914 0.139 0.000 2.307 83 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 83 V C 2.710 178.798 176.094 -0.010 0.000 1.045 83 V CA 2.023 64.380 62.300 0.095 0.000 1.024 83 V CB -0.702 31.198 31.823 0.128 0.000 0.651 83 V HN 0.517 nan 8.190 nan 0.000 0.449 84 E N 0.083 120.286 120.200 0.005 0.000 2.049 84 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 84 E C 1.994 178.569 176.600 -0.042 0.000 1.007 84 E CA 1.756 58.144 56.400 -0.021 0.000 0.809 84 E CB -0.241 29.453 29.700 -0.011 0.000 0.749 84 E HN 0.585 nan 8.360 nan 0.000 0.450 85 D N -0.190 120.194 120.400 -0.027 0.000 2.149 85 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 85 D C 1.959 178.210 176.300 -0.082 0.000 0.990 85 D CA 0.878 54.857 54.000 -0.035 0.000 0.839 85 D CB -0.135 40.663 40.800 -0.003 0.000 0.948 85 D HN -0.048 nan 8.370 nan 0.000 0.460 86 R N 0.568 120.980 120.500 -0.147 0.000 2.066 86 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 86 R C 2.193 178.346 176.300 -0.244 0.000 1.131 86 R CA 1.217 57.130 56.100 -0.310 0.000 0.955 86 R CB -1.038 28.803 30.300 -0.764 0.000 0.851 86 R HN 0.170 nan 8.270 nan 0.000 0.432 87 C N 0.018 119.208 119.300 -0.185 0.000 2.429 87 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 87 C C 2.751 177.683 174.990 -0.096 0.000 1.262 87 C CA 0.777 59.720 59.018 -0.124 0.000 1.733 87 C CB -1.304 26.384 27.740 -0.085 0.000 2.010 87 C HN 0.656 nan 8.230 nan 0.000 0.483 88 A N 0.415 123.184 122.820 -0.085 0.000 1.940 88 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 88 A C 2.173 179.719 177.584 -0.064 0.000 1.176 88 A CA 2.519 54.516 52.037 -0.067 0.000 0.631 88 A CB -0.991 17.977 19.000 -0.054 0.000 0.814 88 A HN 0.595 nan 8.150 nan 0.000 0.446 89 T N 0.104 114.614 114.554 -0.074 0.000 2.821 89 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 89 T C 1.427 176.090 174.700 -0.061 0.000 1.046 89 T CA 1.387 63.450 62.100 -0.062 0.000 1.139 89 T CB -0.235 68.594 68.868 -0.066 0.000 0.871 89 T HN 0.380 nan 8.240 nan 0.000 0.454 90 L N 0.146 121.323 121.223 -0.077 0.000 2.640 90 L HA 0.390 4.730 4.340 -0.000 0.000 0.230 90 L C 1.651 178.486 176.870 -0.059 0.000 1.123 90 L CA -0.001 54.798 54.840 -0.067 0.000 0.900 90 L CB -0.145 41.868 42.059 -0.077 0.000 1.146 90 L HN 0.400 nan 8.230 nan 0.000 0.484 91 G N 1.444 110.209 108.800 -0.060 0.000 2.176 91 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 91 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 91 G C 0.134 175.002 174.900 -0.053 0.000 1.024 91 G CA -0.175 44.892 45.100 -0.055 0.000 0.755 91 G HN 0.335 nan 8.290 nan 0.000 0.507 92 I N 2.077 122.614 120.570 -0.055 0.000 2.294 92 I HA 0.176 4.345 4.170 -0.000 0.000 0.295 92 I C 1.963 178.041 176.117 -0.065 0.000 1.098 92 I CA 0.272 61.549 61.300 -0.038 0.000 1.277 92 I CB 0.684 38.667 38.000 -0.029 0.000 1.434 92 I HN 0.297 nan 8.210 nan 0.000 0.498 93 T N 0.944 115.433 114.554 -0.108 0.000 2.896 93 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 93 T C 0.787 175.332 174.700 -0.258 0.000 1.050 93 T CA 0.754 62.721 62.100 -0.221 0.000 1.140 93 T CB -0.389 68.276 68.868 -0.338 0.000 0.877 93 T HN 0.493 nan 8.240 nan 0.000 0.457 94 H N 1.379 120.444 119.070 -0.009 0.000 3.109 94 H HA 0.552 5.108 4.556 -0.000 0.000 0.266 94 H C -0.816 174.538 175.328 0.043 0.000 1.334 94 H CA -0.670 55.391 56.048 0.022 0.000 1.456 94 H CB 0.080 29.911 29.762 0.116 0.000 1.587 94 H HN 0.123 nan 8.280 nan 0.000 0.500 95 L N 4.197 125.423 121.223 0.006 0.000 2.349 95 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 95 L C -1.705 175.102 176.870 -0.105 0.000 0.996 95 L CA -0.859 53.996 54.840 0.024 0.000 0.825 95 L CB 0.530 42.579 42.059 -0.017 0.000 1.243 95 L HN 0.393 nan 8.230 nan 0.000 0.412 96 Y N 3.842 124.177 120.300 0.059 0.000 2.342 96 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 96 Y C -0.075 175.856 175.900 0.053 0.000 0.965 96 Y CA -0.328 57.807 58.100 0.058 0.000 1.159 96 Y CB 1.494 39.996 38.460 0.070 0.000 1.157 96 Y HN 0.483 nan 8.280 nan 0.000 0.486 97 Q N 1.856 121.730 119.800 0.124 0.000 2.310 97 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 97 Q C 0.218 176.268 176.000 0.084 0.000 1.025 97 Q CA -0.307 55.550 55.803 0.089 0.000 0.772 97 Q CB 2.040 30.804 28.738 0.044 0.000 1.253 97 Q HN 1.033 nan 8.270 nan 0.000 0.450 98 G N 2.119 110.970 108.800 0.085 0.000 2.131 98 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 98 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 98 G C -0.187 174.759 174.900 0.077 0.000 1.000 98 G CA -0.523 44.618 45.100 0.069 0.000 0.680 98 G HN 0.436 nan 8.290 nan 0.000 0.514 99 Q N 0.936 120.793 119.800 0.096 0.000 2.307 99 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 99 Q C 1.460 177.499 176.000 0.066 0.000 0.998 99 Q CA 0.508 56.366 55.803 0.092 0.000 0.923 99 Q CB 1.391 30.198 28.738 0.116 0.000 1.196 99 Q HN 0.362 nan 8.270 nan 0.000 0.416 100 S N 2.560 118.291 115.700 0.051 0.000 2.361 100 S HA -0.090 4.380 4.470 -0.000 0.000 0.214 100 S C 0.950 175.569 174.600 0.032 0.000 1.034 100 S CA 0.653 58.875 58.200 0.037 0.000 1.025 100 S CB -0.101 63.117 63.200 0.029 0.000 0.996 100 S HN 0.597 nan 8.310 nan 0.000 0.422 101 N N 1.363 120.079 118.700 0.027 0.000 2.381 101 N HA 0.120 4.860 4.740 -0.000 0.000 0.241 101 N C 0.638 176.164 175.510 0.027 0.000 1.279 101 N CA 0.344 53.404 53.050 0.017 0.000 0.896 101 N CB 0.509 39.004 38.487 0.013 0.000 1.118 101 N HN 0.285 nan 8.380 nan 0.000 0.438 102 K N 1.201 121.607 120.400 0.009 0.000 2.348 102 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 102 K C 1.682 178.299 176.600 0.028 0.000 1.052 102 K CA 0.102 56.404 56.287 0.025 0.000 1.004 102 K CB 0.289 32.801 32.500 0.019 0.000 0.873 102 K HN 0.347 nan 8.250 nan 0.000 0.523 103 L N 1.194 122.418 121.223 0.001 0.000 2.046 103 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 103 L C 2.116 179.038 176.870 0.087 0.000 1.077 103 L CA 0.901 55.771 54.840 0.050 0.000 0.747 103 L CB -0.395 41.663 42.059 -0.003 0.000 0.896 103 L HN 0.141 nan 8.230 nan 0.000 0.432 104 I N 0.312 120.905 120.570 0.038 0.000 2.179 104 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 104 I C 2.826 178.934 176.117 -0.014 0.000 1.088 104 I CA 1.684 62.997 61.300 0.022 0.000 1.357 104 I CB -1.469 36.548 38.000 0.028 0.000 1.051 104 I HN 0.203 nan 8.210 nan 0.000 0.409 105 A N 0.324 123.120 122.820 -0.040 0.000 1.972 105 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 105 A C 2.323 179.715 177.584 -0.319 0.000 1.169 105 A CA 1.252 53.138 52.037 -0.251 0.000 0.635 105 A CB -1.016 17.851 19.000 -0.223 0.000 0.810 105 A HN 0.420 nan 8.150 nan 0.000 0.446 106 F N 1.001 120.811 119.950 -0.233 0.000 2.206 106 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 106 F C 2.466 178.175 175.800 -0.151 0.000 1.090 106 F CA 1.721 59.613 58.000 -0.179 0.000 1.323 106 F CB 0.009 38.941 39.000 -0.113 0.000 1.028 106 F HN 0.211 nan 8.300 nan 0.000 0.492 107 S N -0.199 115.397 115.700 -0.172 0.000 2.355 107 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 107 S C 1.569 176.040 174.600 -0.214 0.000 1.031 107 S CA 1.487 59.555 58.200 -0.219 0.000 0.993 107 S CB -0.520 62.637 63.200 -0.072 0.000 0.859 107 S HN 0.477 nan 8.310 nan 0.000 0.453 108 D N 1.162 121.469 120.400 -0.155 0.000 2.219 108 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 108 D C 1.755 177.994 176.300 -0.101 0.000 0.970 108 D CA 0.569 54.520 54.000 -0.081 0.000 0.851 108 D CB -0.202 40.609 40.800 0.018 0.000 0.943 108 D HN 0.255 nan 8.370 nan 0.000 0.488 109 L N -0.198 120.867 121.223 -0.262 0.000 2.072 109 L HA -0.067 4.272 4.340 -0.000 0.000 0.205 109 L C 2.268 178.986 176.870 -0.253 0.000 1.079 109 L CA 0.468 55.163 54.840 -0.243 0.000 0.752 109 L CB -0.089 41.766 42.059 -0.342 0.000 0.906 109 L HN 0.170 nan 8.230 nan 0.000 0.436 110 L N -0.466 120.539 121.223 -0.363 0.000 2.046 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 110 L C 2.618 179.368 176.870 -0.200 0.000 1.077 110 L CA 1.479 56.114 54.840 -0.342 0.000 0.747 110 L CB -0.768 40.996 42.059 -0.490 0.000 0.896 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 E N -0.136 119.969 120.200 -0.158 0.000 2.107 111 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 111 E C 2.033 178.597 176.600 -0.059 0.000 0.982 111 E CA 0.708 57.053 56.400 -0.092 0.000 0.809 111 E CB 0.003 29.663 29.700 -0.067 0.000 0.756 111 E HN 0.395 nan 8.360 nan 0.000 0.459 112 K N 0.606 120.978 120.400 -0.047 0.000 2.217 112 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 112 K C 1.805 178.392 176.600 -0.020 0.000 1.051 112 K CA 0.552 56.836 56.287 -0.005 0.000 0.952 112 K CB 0.186 32.716 32.500 0.051 0.000 0.736 112 K HN 0.057 nan 8.250 nan 0.000 0.453 113 L N 0.051 121.231 121.223 -0.071 0.000 2.693 113 L HA 0.267 4.607 4.340 -0.000 0.000 0.235 113 L C 0.316 177.149 176.870 -0.061 0.000 1.127 113 L CA 0.140 54.935 54.840 -0.075 0.000 0.914 113 L CB 0.384 42.357 42.059 -0.142 0.000 1.193 113 L HN 0.177 nan 8.230 nan 0.000 0.502 114 A N 1.316 124.097 122.820 -0.064 0.000 2.687 114 A HA -0.217 4.103 4.320 -0.000 0.000 0.299 114 A C 0.002 177.549 177.584 -0.060 0.000 1.497 114 A CA 0.772 52.775 52.037 -0.057 0.000 0.751 114 A CB -2.351 16.627 19.000 -0.035 0.000 1.048 114 A HN 0.387 nan 8.150 nan 0.000 0.464 115 I N -0.333 120.186 120.570 -0.085 0.000 2.465 115 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 115 I C 0.752 176.815 176.117 -0.090 0.000 1.014 115 I CA -0.256 60.998 61.300 -0.077 0.000 1.093 115 I CB 2.003 39.955 38.000 -0.081 0.000 1.267 115 I HN 0.564 nan 8.210 nan 0.000 0.431 116 A N 7.244 130.029 122.820 -0.057 0.000 2.332 116 A HA 0.485 4.805 4.320 -0.000 0.000 0.258 116 A C -1.855 175.712 177.584 -0.027 0.000 1.087 116 A CA -1.177 50.832 52.037 -0.047 0.000 0.802 116 A CB -0.087 18.898 19.000 -0.025 0.000 1.042 116 A HN 0.562 nan 8.150 nan 0.000 0.489 117 P HA -0.164 nan 4.420 nan 0.000 0.218 117 P C 1.095 178.445 177.300 0.082 0.000 1.148 117 P CA 1.509 64.659 63.100 0.083 0.000 0.822 117 P CB 0.133 31.897 31.700 0.106 0.000 0.784 118 E N -0.945 119.280 120.200 0.041 0.000 2.427 118 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 118 E C 0.685 177.305 176.600 0.032 0.000 1.028 118 E CA 0.805 57.226 56.400 0.034 0.000 0.864 118 E CB -0.946 28.767 29.700 0.021 0.000 0.813 118 E HN 0.274 nan 8.360 nan 0.000 0.514 119 N N 1.020 119.736 118.700 0.027 0.000 2.322 119 N HA 0.084 4.824 4.740 -0.000 0.000 0.194 119 N C -0.313 175.217 175.510 0.034 0.000 1.126 119 N CA 0.107 53.169 53.050 0.020 0.000 0.845 119 N CB 1.061 39.550 38.487 0.003 0.000 0.976 119 N HN 0.001 nan 8.380 nan 0.000 0.475 120 V N 0.576 120.528 119.914 0.064 0.000 2.581 120 V HA 0.753 4.873 4.120 -0.000 0.000 0.303 120 V C 0.006 176.165 176.094 0.108 0.000 1.041 120 V CA -1.177 61.184 62.300 0.101 0.000 0.907 120 V CB 1.640 33.576 31.823 0.189 0.000 0.994 120 V HN 0.099 nan 8.190 nan 0.000 0.442 121 A N 3.808 126.690 122.820 0.104 0.000 2.365 121 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 121 A C -1.580 176.094 177.584 0.149 0.000 1.091 121 A CA -0.564 51.539 52.037 0.111 0.000 0.763 121 A CB 1.248 20.292 19.000 0.073 0.000 1.248 121 A HN 0.874 nan 8.150 nan 0.000 0.442 122 Y N 1.616 121.931 120.300 0.026 0.000 2.425 122 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 122 Y C -1.034 174.889 175.900 0.040 0.000 0.969 122 Y CA -0.703 57.407 58.100 0.018 0.000 1.052 122 Y CB 2.085 40.519 38.460 -0.044 0.000 1.215 122 Y HN 0.469 nan 8.280 nan 0.000 0.451 123 V N 6.132 126.047 119.914 0.002 0.000 2.350 123 V HA 0.700 4.820 4.120 -0.000 0.000 0.285 123 V C 0.192 176.368 176.094 0.136 0.000 1.014 123 V CA -0.201 62.161 62.300 0.103 0.000 0.831 123 V CB 0.781 32.622 31.823 0.030 0.000 1.000 123 V HN 0.945 nan 8.190 nan 0.000 0.433 124 G N 2.524 111.515 108.800 0.319 0.000 2.788 124 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 124 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 124 G C -0.158 174.851 174.900 0.181 0.000 1.305 124 G CA 0.097 45.391 45.100 0.324 0.000 1.005 124 G HN 0.616 nan 8.290 nan 0.000 0.496 125 D N -1.890 118.600 120.400 0.151 0.000 2.410 125 D HA 0.106 4.746 4.640 -0.000 0.000 0.275 125 D C -0.664 175.698 176.300 0.103 0.000 1.152 125 D CA 0.080 54.142 54.000 0.105 0.000 0.825 125 D CB 0.963 41.811 40.800 0.080 0.000 1.312 125 D HN 0.242 nan 8.370 nan 0.000 0.532 126 D N -0.014 120.444 120.400 0.096 0.000 2.531 126 D HA 0.345 4.985 4.640 -0.000 0.000 0.244 126 D C 1.377 177.692 176.300 0.026 0.000 1.090 126 D CA -0.685 53.345 54.000 0.050 0.000 0.989 126 D CB 2.235 43.053 40.800 0.029 0.000 1.433 126 D HN -0.155 nan 8.370 nan 0.000 0.492 127 L N 1.054 122.242 121.223 -0.058 0.000 2.265 127 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 127 L C 2.060 178.947 176.870 0.029 0.000 1.117 127 L CA 0.873 55.690 54.840 -0.039 0.000 0.782 127 L CB -0.418 41.559 42.059 -0.135 0.000 0.914 127 L HN 0.489 nan 8.230 nan 0.000 0.441 128 I N -3.871 116.707 120.570 0.014 0.000 3.111 128 I HA -0.093 4.077 4.170 -0.000 0.000 0.272 128 I C 1.301 177.416 176.117 -0.003 0.000 1.268 128 I CA 0.770 62.077 61.300 0.013 0.000 1.467 128 I CB -0.405 37.603 38.000 0.014 0.000 1.087 128 I HN 0.082 nan 8.210 nan 0.000 0.467 129 D N 0.678 121.090 120.400 0.020 0.000 2.323 129 D HA -0.128 4.512 4.640 -0.000 0.000 0.209 129 D C 1.668 177.816 176.300 -0.253 0.000 0.973 129 D CA 0.627 54.572 54.000 -0.092 0.000 0.874 129 D CB -0.190 40.686 40.800 0.126 0.000 0.930 129 D HN 0.648 nan 8.370 nan 0.000 0.521 130 W N 2.084 123.241 121.300 -0.238 0.000 2.379 130 W HA -0.084 4.576 4.660 -0.000 0.000 0.307 130 W C -1.258 175.102 176.519 -0.265 0.000 1.200 130 W CA 0.707 57.914 57.345 -0.229 0.000 1.297 130 W CB -0.932 28.444 29.460 -0.139 0.000 1.140 130 W HN -0.016 nan 8.180 nan 0.000 0.507 131 P HA -0.223 nan 4.420 nan 0.000 0.217 131 P C 1.734 178.646 177.300 -0.647 0.000 1.151 131 P CA 2.124 64.934 63.100 -0.484 0.000 0.849 131 P CB -0.215 31.337 31.700 -0.247 0.000 0.787 132 V N -1.665 117.817 119.914 -0.720 0.000 2.379 132 V HA -0.138 3.981 4.120 -0.000 0.000 0.243 132 V C 2.375 177.880 176.094 -0.982 0.000 1.035 132 V CA 1.491 63.224 62.300 -0.945 0.000 1.035 132 V CB -1.079 30.172 31.823 -0.953 0.000 0.673 132 V HN 0.050 nan 8.190 nan 0.000 0.457 133 M N -0.048 118.972 119.600 -0.966 0.000 2.260 133 M HA -0.269 4.211 4.480 -0.000 0.000 0.261 133 M C 2.163 177.948 176.300 -0.858 0.000 1.066 133 M CA 1.931 56.807 55.300 -0.708 0.000 1.082 133 M CB -0.390 32.013 32.600 -0.329 0.000 1.388 133 M HN 0.419 nan 8.290 nan 0.000 0.419 134 E N 0.493 119.877 120.200 -1.361 0.000 2.150 134 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 134 E C 1.440 177.719 176.600 -0.535 0.000 0.985 134 E CA 1.074 56.778 56.400 -1.159 0.000 0.814 134 E CB 0.213 29.205 29.700 -1.181 0.000 0.752 134 E HN 0.468 nan 8.360 nan 0.000 0.466 135 K N 0.288 120.388 120.400 -0.501 0.000 2.361 135 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 135 K C 0.605 177.131 176.600 -0.122 0.000 1.032 135 K CA 0.211 56.337 56.287 -0.268 0.000 1.048 135 K CB 1.057 33.411 32.500 -0.244 0.000 0.842 135 K HN 0.049 nan 8.250 nan 0.000 0.526 136 V N -2.253 117.559 119.914 -0.169 0.000 3.214 136 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 136 V C 1.391 177.489 176.094 0.006 0.000 1.078 136 V CA -0.271 62.022 62.300 -0.011 0.000 1.077 136 V CB 1.107 32.935 31.823 0.009 0.000 1.121 136 V HN 0.143 nan 8.190 nan 0.000 0.468 137 G N 0.897 109.723 108.800 0.044 0.000 2.404 137 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 137 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 137 G C 0.382 175.308 174.900 0.044 0.000 1.174 137 G CA 1.003 46.125 45.100 0.038 0.000 0.780 137 G HN 0.763 nan 8.290 nan 0.000 0.537 138 L N 1.933 123.190 121.223 0.057 0.000 2.345 138 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 138 L C -0.041 176.890 176.870 0.101 0.000 0.999 138 L CA -0.706 54.179 54.840 0.074 0.000 0.849 138 L CB 1.876 43.971 42.059 0.061 0.000 1.220 138 L HN 0.105 nan 8.230 nan 0.000 0.422 139 S N 3.861 119.632 115.700 0.119 0.000 2.541 139 S HA 0.865 5.335 4.470 -0.000 0.000 0.283 139 S C -0.512 174.206 174.600 0.196 0.000 1.196 139 S CA -0.691 57.603 58.200 0.157 0.000 1.062 139 S CB 1.763 65.064 63.200 0.170 0.000 1.009 139 S HN 0.396 nan 8.310 nan 0.000 0.502 140 V N 1.644 121.685 119.914 0.212 0.000 2.577 140 V HA 0.765 4.885 4.120 -0.000 0.000 0.303 140 V C 0.004 176.197 176.094 0.164 0.000 1.042 140 V CA -0.763 61.654 62.300 0.194 0.000 0.872 140 V CB 1.333 33.276 31.823 0.200 0.000 0.998 140 V HN 1.209 nan 8.190 nan 0.000 0.423 141 A N 4.277 127.156 122.820 0.098 0.000 2.304 141 A HA 0.841 5.161 4.320 -0.000 0.000 0.323 141 A C -0.044 177.544 177.584 0.007 0.000 1.195 141 A CA -0.570 51.505 52.037 0.064 0.000 0.826 141 A CB 1.402 20.424 19.000 0.035 0.000 1.184 141 A HN 1.440 nan 8.150 nan 0.000 0.496 142 V N 0.749 120.676 119.914 0.021 0.000 3.096 142 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 142 V C 1.508 177.579 176.094 -0.038 0.000 1.088 142 V CA 0.276 62.571 62.300 -0.009 0.000 1.129 142 V CB 0.029 31.862 31.823 0.016 0.000 1.014 142 V HN 1.518 nan 8.190 nan 0.000 0.486 143 A N 2.625 125.411 122.820 -0.057 0.000 1.915 143 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 143 A C 1.479 179.036 177.584 -0.044 0.000 1.198 143 A CA 2.300 54.300 52.037 -0.062 0.000 0.647 143 A CB -0.960 18.011 19.000 -0.048 0.000 0.825 143 A HN 1.252 nan 8.150 nan 0.000 0.456 144 D N -0.793 119.591 120.400 -0.026 0.000 2.587 144 D HA 0.518 5.158 4.640 -0.000 0.000 0.233 144 D C 0.380 176.673 176.300 -0.011 0.000 1.213 144 D CA 0.255 54.241 54.000 -0.023 0.000 0.827 144 D CB -0.768 40.022 40.800 -0.016 0.000 1.006 144 D HN 0.459 nan 8.370 nan 0.000 0.490 145 A N 0.557 123.375 122.820 -0.003 0.000 2.409 145 A HA 0.067 4.387 4.320 -0.000 0.000 0.246 145 A C 0.490 178.092 177.584 0.031 0.000 1.099 145 A CA -0.317 51.738 52.037 0.031 0.000 0.789 145 A CB -0.083 18.939 19.000 0.037 0.000 1.053 145 A HN 0.543 nan 8.150 nan 0.000 0.503 146 H N 1.214 120.274 119.070 -0.018 0.000 3.034 146 H HA 0.026 4.582 4.556 -0.000 0.000 0.324 146 H C -1.648 173.654 175.328 -0.044 0.000 1.015 146 H CA -0.860 55.172 56.048 -0.027 0.000 1.429 146 H CB 0.695 30.444 29.762 -0.023 0.000 1.429 146 H HN 0.230 nan 8.280 nan 0.000 0.585 147 P HA -0.182 nan 4.420 nan 0.000 0.217 147 P C 1.668 178.928 177.300 -0.067 0.000 1.148 147 P CA 1.194 64.163 63.100 -0.219 0.000 0.834 147 P CB 0.157 31.675 31.700 -0.303 0.000 0.783 148 L N -2.336 118.959 121.223 0.119 0.000 2.395 148 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 148 L C 2.118 178.967 176.870 -0.035 0.000 1.130 148 L CA 0.442 55.332 54.840 0.083 0.000 0.826 148 L CB -0.378 41.772 42.059 0.151 0.000 0.941 148 L HN -0.003 nan 8.230 nan 0.000 0.451 149 L N -0.662 120.568 121.223 0.011 0.000 2.249 149 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 149 L C 2.185 178.990 176.870 -0.107 0.000 1.090 149 L CA 1.183 55.971 54.840 -0.087 0.000 0.802 149 L CB -0.023 42.042 42.059 0.010 0.000 0.947 149 L HN 0.058 nan 8.230 nan 0.000 0.453 150 I N 0.768 121.299 120.570 -0.065 0.000 2.145 150 I HA -0.248 3.922 4.170 -0.000 0.000 0.244 150 I C -0.447 175.615 176.117 -0.091 0.000 1.075 150 I CA 1.461 62.719 61.300 -0.070 0.000 1.332 150 I CB -1.602 36.357 38.000 -0.068 0.000 1.033 150 I HN 0.298 nan 8.210 nan 0.000 0.410 151 P HA -0.037 nan 4.420 nan 0.000 0.237 151 P C 1.194 178.405 177.300 -0.148 0.000 1.178 151 P CA 1.007 64.040 63.100 -0.111 0.000 0.766 151 P CB -0.032 31.603 31.700 -0.108 0.000 0.876 152 R N -0.562 119.791 120.500 -0.245 0.000 2.210 152 R HA 0.267 4.607 4.340 -0.000 0.000 0.203 152 R C 1.023 177.260 176.300 -0.105 0.000 1.010 152 R CA 0.086 55.944 56.100 -0.405 0.000 1.008 152 R CB -0.143 29.505 30.300 -1.087 0.000 0.923 152 R HN 0.116 nan 8.270 nan 0.000 0.469 153 A N 1.125 123.946 122.820 0.001 0.000 2.351 153 A HA 0.087 4.407 4.320 -0.000 0.000 0.257 153 A C 0.203 177.859 177.584 0.121 0.000 1.087 153 A CA -0.524 51.596 52.037 0.138 0.000 0.798 153 A CB 0.469 19.537 19.000 0.112 0.000 1.033 153 A HN 0.028 nan 8.150 nan 0.000 0.488 154 D N -0.799 119.698 120.400 0.162 0.000 2.097 154 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 154 D C -0.173 176.243 176.300 0.194 0.000 0.984 154 D CA 1.994 56.085 54.000 0.152 0.000 0.826 154 D CB -0.039 40.849 40.800 0.146 0.000 0.973 154 D HN 0.535 nan 8.370 nan 0.000 0.460 155 Y N 0.316 120.646 120.300 0.049 0.000 2.409 155 Y HA 0.402 4.952 4.550 -0.000 0.000 0.343 155 Y C -1.104 174.812 175.900 0.026 0.000 0.973 155 Y CA -1.041 57.077 58.100 0.031 0.000 1.064 155 Y CB 1.684 40.158 38.460 0.024 0.000 1.207 155 Y HN -0.389 nan 8.280 nan 0.000 0.452 156 V N 5.621 125.167 119.914 -0.612 0.000 2.350 156 V HA 0.269 4.389 4.120 -0.000 0.000 0.285 156 V C 0.009 175.610 176.094 -0.821 0.000 1.014 156 V CA -0.725 61.274 62.300 -0.502 0.000 0.831 156 V CB 1.237 32.899 31.823 -0.270 0.000 1.000 156 V HN 0.912 nan 8.190 nan 0.000 0.433 157 T N 2.610 116.843 114.554 -0.536 0.000 2.903 157 T HA 0.161 4.511 4.350 -0.000 0.000 0.314 157 T C 1.069 175.625 174.700 -0.239 0.000 1.078 157 T CA -0.048 61.832 62.100 -0.368 0.000 1.114 157 T CB 0.971 69.770 68.868 -0.116 0.000 0.987 157 T HN 0.524 nan 8.240 nan 0.000 0.548 158 R N 0.914 121.327 120.500 -0.145 0.000 2.093 158 R HA 0.270 4.610 4.340 -0.000 0.000 0.224 158 R C 0.636 176.929 176.300 -0.011 0.000 1.101 158 R CA 0.613 56.690 56.100 -0.039 0.000 0.979 158 R CB -0.131 30.217 30.300 0.081 0.000 0.877 158 R HN 0.620 nan 8.270 nan 0.000 0.441 159 I N 0.890 121.446 120.570 -0.024 0.000 2.440 159 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 159 I C 0.598 176.712 176.117 -0.004 0.000 0.995 159 I CA -1.243 60.065 61.300 0.013 0.000 1.306 159 I CB 0.832 38.857 38.000 0.041 0.000 1.407 159 I HN 0.069 nan 8.210 nan 0.000 0.501 160 A N 4.292 127.118 122.820 0.011 0.000 2.313 160 A HA 0.564 4.884 4.320 -0.000 0.000 0.261 160 A C 0.761 178.356 177.584 0.017 0.000 1.090 160 A CA -0.139 51.903 52.037 0.008 0.000 0.807 160 A CB -0.040 18.966 19.000 0.009 0.000 1.055 160 A HN 0.903 nan 8.150 nan 0.000 0.492 161 G N -0.914 107.896 108.800 0.017 0.000 2.313 161 G HA2 0.500 4.460 3.960 -0.000 0.000 0.250 161 G HA3 0.500 4.460 3.960 -0.000 0.000 0.250 161 G C 1.163 176.082 174.900 0.031 0.000 1.281 161 G CA 0.568 45.684 45.100 0.027 0.000 0.917 161 G HN 2.303 nan 8.290 nan 0.000 0.501 162 G N 2.196 111.023 108.800 0.046 0.000 2.162 162 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 162 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 162 G C 1.191 176.125 174.900 0.057 0.000 0.976 162 G CA 0.496 45.628 45.100 0.052 0.000 0.655 162 G HN 0.711 nan 8.290 nan 0.000 0.533 163 R N -0.557 119.975 120.500 0.054 0.000 2.509 163 R HA 0.425 4.764 4.340 -0.000 0.000 0.297 163 R C 1.595 177.936 176.300 0.068 0.000 0.951 163 R CA 0.978 57.112 56.100 0.056 0.000 1.103 163 R CB 0.700 31.027 30.300 0.046 0.000 1.283 163 R HN 1.345 nan 8.270 nan 0.000 0.534 164 G N -0.008 108.834 108.800 0.071 0.000 2.200 164 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.145 164 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.145 164 G C 0.884 175.814 174.900 0.051 0.000 1.021 164 G CA 0.163 45.313 45.100 0.082 0.000 0.720 164 G HN 0.269 nan 8.290 nan 0.000 0.494 165 A N 0.049 122.887 122.820 0.031 0.000 1.908 165 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 165 A C 2.550 180.138 177.584 0.007 0.000 1.181 165 A CA 2.711 54.747 52.037 -0.001 0.000 0.627 165 A CB -0.478 18.529 19.000 0.012 0.000 0.818 165 A HN 1.062 nan 8.150 nan 0.000 0.445 166 V N 0.089 120.025 119.914 0.038 0.000 2.358 166 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 166 V C 2.632 178.756 176.094 0.050 0.000 1.047 166 V CA 2.254 64.581 62.300 0.044 0.000 1.035 166 V CB -0.896 30.962 31.823 0.057 0.000 0.658 166 V HN 0.644 nan 8.190 nan 0.000 0.452 167 R N 1.074 121.617 120.500 0.072 0.000 2.091 167 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 167 R C 2.230 178.584 176.300 0.089 0.000 1.136 167 R CA 2.278 58.444 56.100 0.109 0.000 0.959 167 R CB -0.752 29.636 30.300 0.146 0.000 0.856 167 R HN 0.666 nan 8.270 nan 0.000 0.437 168 E N -0.659 119.523 120.200 -0.029 0.000 2.118 168 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 168 E C 1.625 178.146 176.600 -0.130 0.000 0.992 168 E CA 1.631 57.846 56.400 -0.309 0.000 0.804 168 E CB 0.090 29.384 29.700 -0.678 0.000 0.741 168 E HN 0.263 nan 8.360 nan 0.000 0.458 169 V N 0.272 120.164 119.914 -0.036 0.000 2.453 169 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 169 V C 2.463 178.560 176.094 0.006 0.000 1.048 169 V CA 1.343 63.642 62.300 -0.002 0.000 1.049 169 V CB -0.316 31.530 31.823 0.039 0.000 0.672 169 V HN 0.518 nan 8.190 nan 0.000 0.457 170 C N 0.113 119.433 119.300 0.033 0.000 2.453 170 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 170 C C 2.556 177.584 174.990 0.064 0.000 1.262 170 C CA 0.724 59.771 59.018 0.048 0.000 1.718 170 C CB -0.977 26.804 27.740 0.068 0.000 2.031 170 C HN 0.567 nan 8.230 nan 0.000 0.480 171 D N 0.610 121.073 120.400 0.104 0.000 2.190 171 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 171 D C 1.879 178.237 176.300 0.097 0.000 0.992 171 D CA 1.075 55.163 54.000 0.147 0.000 0.854 171 D CB -0.409 40.569 40.800 0.296 0.000 0.936 171 D HN 0.401 nan 8.370 nan 0.000 0.462 172 L N 0.455 121.699 121.223 0.036 0.000 2.023 172 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 172 L C 2.284 179.134 176.870 -0.034 0.000 1.073 172 L CA 1.174 55.993 54.840 -0.036 0.000 0.745 172 L CB -0.556 41.396 42.059 -0.179 0.000 0.900 172 L HN -0.034 nan 8.230 nan 0.000 0.435 173 L N -0.845 120.362 121.223 -0.026 0.000 1.990 173 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 173 L C 2.612 179.483 176.870 0.002 0.000 1.072 173 L CA 1.895 56.728 54.840 -0.013 0.000 0.755 173 L CB -0.888 41.171 42.059 -0.001 0.000 0.889 173 L HN 0.342 nan 8.230 nan 0.000 0.432 174 L N -0.673 120.561 121.223 0.017 0.000 1.970 174 L HA -0.278 4.061 4.340 -0.000 0.000 0.212 174 L C 2.645 179.528 176.870 0.021 0.000 1.071 174 L CA 1.167 56.022 54.840 0.024 0.000 0.751 174 L CB -0.664 41.419 42.059 0.041 0.000 0.889 174 L HN 0.254 nan 8.230 nan 0.000 0.432 175 L N 0.374 121.612 121.223 0.026 0.000 2.013 175 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 175 L C 2.611 179.486 176.870 0.008 0.000 1.073 175 L CA 2.129 56.981 54.840 0.021 0.000 0.753 175 L CB -0.717 41.359 42.059 0.029 0.000 0.890 175 L HN 0.178 nan 8.230 nan 0.000 0.432 176 A N -1.291 121.527 122.820 -0.002 0.000 1.978 176 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 176 A C 2.097 179.680 177.584 -0.002 0.000 1.170 176 A CA 1.923 53.955 52.037 -0.008 0.000 0.636 176 A CB -0.514 18.473 19.000 -0.022 0.000 0.810 176 A HN 0.743 nan 8.150 nan 0.000 0.448 177 Q N -1.538 118.263 119.800 0.002 0.000 2.247 177 Q HA 0.316 4.656 4.340 -0.000 0.000 0.204 177 Q C 0.677 176.681 176.000 0.006 0.000 0.872 177 Q CA 0.164 55.970 55.803 0.004 0.000 0.951 177 Q CB 0.361 29.102 28.738 0.004 0.000 1.099 177 Q HN 0.798 nan 8.270 nan 0.000 0.501 178 G N 2.120 110.925 108.800 0.008 0.000 2.333 178 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.296 178 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.296 178 G C 0.309 175.216 174.900 0.012 0.000 1.059 178 G CA 0.660 45.766 45.100 0.010 0.000 1.050 178 G HN 0.345 nan 8.290 nan 0.000 0.508 179 K N -1.245 119.164 120.400 0.016 0.000 2.529 179 K HA 0.275 4.595 4.320 -0.000 0.000 0.215 179 K C 2.097 178.713 176.600 0.026 0.000 1.286 179 K CA 0.023 56.320 56.287 0.017 0.000 0.997 179 K CB 0.264 32.772 32.500 0.013 0.000 1.063 179 K HN 0.226 nan 8.250 nan 0.000 0.590 180 L N 2.283 123.526 121.223 0.033 0.000 2.012 180 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 180 L C 1.254 178.155 176.870 0.050 0.000 1.073 180 L CA 2.108 56.977 54.840 0.049 0.000 0.748 180 L CB -0.217 41.872 42.059 0.050 0.000 0.891 180 L HN 0.102 nan 8.230 nan 0.000 0.431 181 D N -0.475 119.947 120.400 0.036 0.000 2.123 181 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 181 D C 1.940 178.262 176.300 0.036 0.000 0.992 181 D CA 1.240 55.260 54.000 0.033 0.000 0.833 181 D CB -0.097 40.716 40.800 0.022 0.000 0.954 181 D HN 0.407 nan 8.370 nan 0.000 0.455 182 E N 0.017 120.234 120.200 0.029 0.000 2.474 182 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 182 E C 0.330 176.943 176.600 0.023 0.000 1.039 182 E CA -0.130 56.284 56.400 0.024 0.000 0.881 182 E CB 0.163 29.872 29.700 0.015 0.000 0.970 182 E HN 0.131 nan 8.360 nan 0.000 0.486 183 A N 1.669 124.507 122.820 0.031 0.000 2.483 183 A HA 0.153 4.473 4.320 -0.000 0.000 0.238 183 A C 0.314 177.901 177.584 0.005 0.000 1.070 183 A CA 0.294 52.340 52.037 0.016 0.000 0.770 183 A CB 0.378 19.398 19.000 0.034 0.000 1.008 183 A HN -0.177 nan 8.150 nan 0.000 0.497 184 K N 0.980 121.343 120.400 -0.062 0.000 2.426 184 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 184 K C -0.060 176.357 176.600 -0.305 0.000 0.936 184 K CA -0.056 56.162 56.287 -0.114 0.000 0.801 184 K CB 2.090 34.552 32.500 -0.064 0.000 1.139 184 K HN 0.986 nan 8.250 nan 0.000 0.424 185 G N 1.392 109.822 108.800 -0.617 0.000 2.727 185 G HA2 0.563 4.523 3.960 -0.000 0.000 0.289 185 G HA3 0.563 4.523 3.960 -0.000 0.000 0.289 185 G C -1.585 172.932 174.900 -0.638 0.000 1.418 185 G CA -0.514 44.022 45.100 -0.939 0.000 0.818 185 G HN 0.321 nan 8.290 nan 0.000 0.486 186 Q N -0.264 119.343 119.800 -0.321 0.000 2.321 186 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 186 Q C -0.275 175.851 176.000 0.211 0.000 1.032 186 Q CA -0.503 55.329 55.803 0.048 0.000 0.784 186 Q CB 2.193 30.937 28.738 0.009 0.000 1.264 186 Q HN 0.406 nan 8.270 nan 0.000 0.448 187 S N 3.484 119.395 115.700 0.351 0.000 4.120 187 S HA 0.285 4.755 4.470 -0.000 0.000 0.215 187 S C -0.082 174.594 174.600 0.127 0.000 1.347 187 S CA -0.189 58.157 58.200 0.243 0.000 0.889 187 S CB -1.066 62.220 63.200 0.142 0.000 1.585 187 S HN 0.527 nan 8.310 nan 0.000 0.447 188 I N 0.000 120.631 120.570 0.101 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.336 61.300 0.059 0.000 1.566 188 I CB 0.000 38.020 38.000 0.033 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494