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 2r8x_1_B 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 0.000 176.890 176.870 0.034 0.000 1.165 8 L CA 0.000 54.855 54.840 0.025 0.000 0.813 8 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 A N 1.030 123.868 122.820 0.029 0.000 2.292 9 A HA 0.850 5.170 4.320 0.000 0.000 0.319 9 A C 0.374 177.981 177.584 0.038 0.000 1.206 9 A CA 0.249 52.307 52.037 0.034 0.000 0.835 9 A CB 0.493 19.507 19.000 0.023 0.000 1.164 9 A HN 1.792 nan 8.150 nan 0.000 0.505 10 T N -1.864 112.725 114.554 0.058 0.000 2.907 10 T HA 0.352 4.702 4.350 0.000 0.000 0.290 10 T C 0.952 175.674 174.700 0.037 0.000 1.066 10 T CA 0.003 62.146 62.100 0.073 0.000 1.012 10 T CB 0.700 69.657 68.868 0.148 0.000 1.184 10 T HN 1.382 nan 8.240 nan 0.000 0.522 11 C N -0.200 119.076 119.300 -0.041 0.000 2.511 11 C HA 0.255 4.715 4.460 0.000 0.000 0.277 11 C C 1.393 176.182 174.990 -0.336 0.000 1.451 11 C CA -0.275 58.616 59.018 -0.212 0.000 1.735 11 C CB -2.478 25.071 27.740 -0.319 0.000 1.704 11 C HN 0.810 nan 8.230 nan 0.000 0.571 12 Y N 1.630 121.960 120.300 0.050 0.000 2.444 12 Y HA 0.491 5.041 4.550 0.000 0.000 0.249 12 Y C 1.511 177.453 175.900 0.069 0.000 1.134 12 Y CA 0.665 58.805 58.100 0.066 0.000 1.261 12 Y CB 0.147 38.668 38.460 0.103 0.000 1.143 12 Y HN 0.583 nan 8.280 nan 0.000 0.523 13 G N 0.010 108.917 108.800 0.179 0.000 2.357 13 G HA2 0.000 3.960 3.960 0.000 0.000 0.643 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.643 13 G C -3.240 171.741 174.900 0.136 0.000 1.358 13 G CA -1.592 43.588 45.100 0.133 0.000 0.986 13 G HN -0.241 nan 8.290 nan 0.000 0.620 14 P HA 0.424 nan 4.420 nan 0.000 0.268 14 P C 0.282 177.655 177.300 0.122 0.000 1.205 14 P CA -0.105 63.048 63.100 0.090 0.000 0.771 14 P CB 1.180 32.919 31.700 0.065 0.000 0.858 15 V N -0.324 119.650 119.914 0.100 0.000 2.864 15 V HA 0.711 4.831 4.120 0.000 0.000 0.314 15 V C 0.041 176.177 176.094 0.071 0.000 1.073 15 V CA -1.088 61.278 62.300 0.109 0.000 0.956 15 V CB 1.614 33.465 31.823 0.046 0.000 1.023 15 V HN 0.597 nan 8.190 nan 0.000 0.435 16 S N 2.562 118.310 115.700 0.079 0.000 2.579 16 S HA 0.498 4.968 4.470 0.000 0.000 0.275 16 S C 1.430 176.051 174.600 0.036 0.000 1.345 16 S CA 0.135 58.369 58.200 0.056 0.000 1.031 16 S CB 1.175 64.413 63.200 0.062 0.000 0.892 16 S HN 1.998 nan 8.310 nan 0.000 0.529 17 A N 1.609 124.446 122.820 0.029 0.000 1.908 17 A HA -0.145 4.175 4.320 0.000 0.000 0.218 17 A C 1.822 179.418 177.584 0.020 0.000 1.181 17 A CA 2.116 54.166 52.037 0.021 0.000 0.627 17 A CB -1.406 17.605 19.000 0.019 0.000 0.818 17 A HN 1.019 nan 8.150 nan 0.000 0.445 18 D N -0.712 119.704 120.400 0.027 0.000 2.117 18 D HA -0.119 4.521 4.640 0.000 0.000 0.197 18 D C 1.760 178.077 176.300 0.028 0.000 0.987 18 D CA 1.542 55.560 54.000 0.029 0.000 0.829 18 D CB -0.094 40.728 40.800 0.036 0.000 0.961 18 D HN 0.141 nan 8.370 nan 0.000 0.460 19 V N 0.172 120.106 119.914 0.033 0.000 2.295 19 V HA -0.224 3.896 4.120 0.000 0.000 0.246 19 V C 2.454 178.536 176.094 -0.020 0.000 1.049 19 V CA 1.790 64.102 62.300 0.019 0.000 1.024 19 V CB -0.509 31.337 31.823 0.039 0.000 0.648 19 V HN 0.292 nan 8.190 nan 0.000 0.447 20 M N 0.475 120.063 119.600 -0.020 0.000 2.149 20 M HA -0.110 4.370 4.480 0.000 0.000 0.261 20 M C 2.028 178.321 176.300 -0.012 0.000 1.064 20 M CA 2.150 57.434 55.300 -0.026 0.000 1.102 20 M CB -0.633 31.960 32.600 -0.013 0.000 1.369 20 M HN 0.286 nan 8.290 nan 0.000 0.408 21 A N -0.392 122.428 122.820 0.000 0.000 1.902 21 A HA -0.195 4.125 4.320 0.000 0.000 0.217 21 A C 2.148 179.735 177.584 0.007 0.000 1.181 21 A CA 1.953 53.993 52.037 0.005 0.000 0.623 21 A CB -0.603 18.404 19.000 0.011 0.000 0.818 21 A HN 0.560 nan 8.150 nan 0.000 0.443 22 K N -0.247 120.159 120.400 0.009 0.000 2.057 22 K HA -0.038 4.282 4.320 0.000 0.000 0.207 22 K C 2.173 178.777 176.600 0.007 0.000 1.049 22 K CA 1.169 57.465 56.287 0.015 0.000 0.931 22 K CB -0.314 32.202 32.500 0.025 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.303 124.118 122.820 -0.009 0.000 2.067 23 A HA -0.165 4.155 4.320 0.000 0.000 0.219 23 A C 1.996 179.574 177.584 -0.009 0.000 1.158 23 A CA 1.173 53.199 52.037 -0.019 0.000 0.661 23 A CB -0.244 18.724 19.000 -0.054 0.000 0.801 23 A HN 0.222 nan 8.150 nan 0.000 0.452 24 E N 0.511 120.708 120.200 -0.005 0.000 2.274 24 E HA -0.112 4.238 4.350 0.000 0.000 0.194 24 E C 0.796 177.398 176.600 0.004 0.000 0.996 24 E CA 0.978 57.378 56.400 -0.000 0.000 0.840 24 E CB -0.191 29.509 29.700 0.001 0.000 0.772 24 E HN 0.778 nan 8.360 nan 0.000 0.491 25 N N -0.189 118.515 118.700 0.007 0.000 2.280 25 N HA 0.067 4.807 4.740 0.000 0.000 0.192 25 N C -0.235 175.282 175.510 0.012 0.000 1.109 25 N CA -0.292 52.763 53.050 0.009 0.000 0.855 25 N CB 0.607 39.101 38.487 0.011 0.000 0.974 25 N HN 0.016 nan 8.380 nan 0.000 0.482 26 I N 1.420 121.998 120.570 0.012 0.000 2.452 26 I HA 0.052 4.222 4.170 0.000 0.000 0.287 26 I C 1.161 177.286 176.117 0.013 0.000 1.079 26 I CA 0.466 61.776 61.300 0.017 0.000 1.387 26 I CB 0.872 38.883 38.000 0.019 0.000 1.404 26 I HN 0.157 nan 8.210 nan 0.000 0.522 27 R N 4.236 124.743 120.500 0.012 0.000 2.279 27 R HA 0.280 4.620 4.340 0.000 0.000 0.195 27 R C -0.264 176.040 176.300 0.007 0.000 0.905 27 R CA -0.049 56.055 56.100 0.006 0.000 1.044 27 R CB 0.518 30.818 30.300 -0.001 0.000 1.056 27 R HN 0.424 nan 8.270 nan 0.000 0.535 28 L N 1.116 122.347 121.223 0.014 0.000 2.409 28 L HA 0.467 4.807 4.340 0.000 0.000 0.272 28 L C -1.562 175.327 176.870 0.033 0.000 0.980 28 L CA -0.979 53.870 54.840 0.015 0.000 0.826 28 L CB 1.889 43.948 42.059 0.000 0.000 1.268 28 L HN -0.152 nan 8.230 nan 0.000 0.407 29 L N 6.376 127.614 121.223 0.025 0.000 2.280 29 L HA 0.633 4.973 4.340 0.000 0.000 0.287 29 L C -1.090 175.777 176.870 -0.005 0.000 1.023 29 L CA 0.018 54.868 54.840 0.016 0.000 0.819 29 L CB 0.918 42.984 42.059 0.010 0.000 1.212 29 L HN 0.561 nan 8.230 nan 0.000 0.420 30 I N 6.157 126.704 120.570 -0.039 0.000 2.359 30 I HA 0.386 4.556 4.170 0.000 0.000 0.294 30 I C -0.653 175.233 176.117 -0.386 0.000 0.987 30 I CA -0.513 60.700 61.300 -0.144 0.000 1.225 30 I CB 1.325 39.286 38.000 -0.063 0.000 1.366 30 I HN 0.491 nan 8.210 nan 0.000 0.466 31 L N 4.855 125.900 121.223 -0.297 0.000 2.362 31 L HA 0.489 4.829 4.340 0.000 0.000 0.271 31 L C -0.452 176.275 176.870 -0.237 0.000 1.002 31 L CA -0.794 53.880 54.840 -0.277 0.000 0.818 31 L CB 1.948 43.955 42.059 -0.087 0.000 1.298 31 L HN 0.484 nan 8.230 nan 0.000 0.420 32 D N 0.613 120.895 120.400 -0.196 0.000 2.383 32 D HA 0.308 4.948 4.640 0.000 0.000 0.248 32 D C 0.397 176.724 176.300 0.044 0.000 1.170 32 D CA -0.323 53.674 54.000 -0.005 0.000 0.977 32 D CB 1.907 42.762 40.800 0.091 0.000 1.120 32 D HN 0.174 nan 8.370 nan 0.000 0.481 33 V N 0.331 120.296 119.914 0.085 0.000 2.502 33 V HA 0.039 4.159 4.120 0.000 0.000 0.234 33 V C 0.231 176.370 176.094 0.076 0.000 1.072 33 V CA 0.588 62.957 62.300 0.115 0.000 1.094 33 V CB -0.338 31.577 31.823 0.154 0.000 0.761 33 V HN 0.558 nan 8.190 nan 0.000 0.489 34 D N 1.092 121.526 120.400 0.058 0.000 2.342 34 D HA 0.381 5.021 4.640 0.000 0.000 0.260 34 D C 1.036 177.356 176.300 0.033 0.000 1.278 34 D CA 1.359 55.375 54.000 0.027 0.000 0.910 34 D CB 0.792 41.607 40.800 0.025 0.000 1.079 34 D HN 0.602 nan 8.370 nan 0.000 0.496 35 G N 1.127 109.940 108.800 0.021 0.000 2.218 35 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 35 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 35 G C 0.804 175.726 174.900 0.036 0.000 0.994 35 G CA 0.170 45.286 45.100 0.028 0.000 0.637 35 G HN 0.466 nan 8.290 nan 0.000 0.505 36 V N 0.218 120.158 119.914 0.044 0.000 3.097 36 V HA 0.361 4.481 4.120 0.000 0.000 0.223 36 V C 2.388 178.517 176.094 0.058 0.000 1.199 36 V CA 1.247 63.577 62.300 0.048 0.000 1.260 36 V CB -0.258 31.594 31.823 0.047 0.000 1.155 36 V HN 0.188 nan 8.190 nan 0.000 0.509 37 L N 1.079 122.353 121.223 0.084 0.000 2.395 37 L HA 0.116 4.456 4.340 0.000 0.000 0.218 37 L C 1.103 178.021 176.870 0.080 0.000 1.130 37 L CA 0.805 55.731 54.840 0.143 0.000 0.826 37 L CB -0.020 42.200 42.059 0.269 0.000 0.941 37 L HN 0.524 nan 8.230 nan 0.000 0.451 38 S N -2.319 113.377 115.700 -0.006 0.000 2.709 38 S HA 0.237 4.707 4.470 0.000 0.000 0.302 38 S C 0.076 174.662 174.600 -0.023 0.000 1.127 38 S CA -0.505 57.648 58.200 -0.078 0.000 0.905 38 S CB 1.548 64.640 63.200 -0.180 0.000 1.151 38 S HN 0.175 nan 8.310 nan 0.000 0.510 39 D N -1.014 119.374 120.400 -0.020 0.000 2.325 39 D HA 0.253 4.893 4.640 0.000 0.000 0.234 39 D C 1.311 177.604 176.300 -0.011 0.000 1.122 39 D CA 0.494 54.491 54.000 -0.004 0.000 0.850 39 D CB -0.583 40.221 40.800 0.007 0.000 0.921 39 D HN 1.355 nan 8.370 nan 0.000 0.513 40 G N -0.005 108.784 108.800 -0.019 0.000 2.175 40 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 40 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 40 G C 0.050 174.923 174.900 -0.045 0.000 0.982 40 G CA 0.149 45.237 45.100 -0.021 0.000 0.641 40 G HN 0.405 nan 8.290 nan 0.000 0.527 41 L N 1.360 122.547 121.223 -0.060 0.000 2.350 41 L HA 0.557 4.897 4.340 0.000 0.000 0.275 41 L C 0.310 177.110 176.870 -0.116 0.000 1.099 41 L CA -0.852 53.907 54.840 -0.135 0.000 0.808 41 L CB 1.033 42.968 42.059 -0.206 0.000 1.149 41 L HN -0.031 nan 8.230 nan 0.000 0.442 42 I N 3.170 123.634 120.570 -0.176 0.000 2.382 42 I HA 0.241 4.411 4.170 0.000 0.000 0.285 42 I C -0.554 175.467 176.117 -0.160 0.000 1.007 42 I CA -0.556 60.693 61.300 -0.085 0.000 1.142 42 I CB 1.067 39.039 38.000 -0.047 0.000 1.289 42 I HN 0.375 nan 8.210 nan 0.000 0.453 43 Y N 6.528 126.813 120.300 -0.025 0.000 2.350 43 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 43 Y C 0.435 176.330 175.900 -0.007 0.000 1.006 43 Y CA -0.127 57.964 58.100 -0.016 0.000 1.166 43 Y CB 1.173 39.622 38.460 -0.018 0.000 1.168 43 Y HN 0.415 nan 8.280 nan 0.000 0.502 44 M N 2.793 122.452 119.600 0.097 0.000 2.395 44 M HA 0.589 5.069 4.480 0.000 0.000 0.307 44 M C 0.208 176.544 176.300 0.060 0.000 1.091 44 M CA -0.557 54.781 55.300 0.063 0.000 0.919 44 M CB 2.286 34.901 32.600 0.024 0.000 1.662 44 M HN 0.795 nan 8.290 nan 0.000 0.440 45 G N 0.561 109.392 108.800 0.051 0.000 2.537 45 G HA2 0.345 4.305 3.960 0.000 0.000 0.323 45 G HA3 0.345 4.305 3.960 0.000 0.000 0.323 45 G C 0.130 175.047 174.900 0.029 0.000 1.207 45 G CA -0.576 44.549 45.100 0.042 0.000 0.976 45 G HN 0.722 nan 8.290 nan 0.000 0.487 46 N N -0.425 118.289 118.700 0.024 0.000 2.459 46 N HA -0.068 4.672 4.740 0.000 0.000 0.181 46 N C 1.187 176.707 175.510 0.017 0.000 1.046 46 N CA 0.592 53.653 53.050 0.018 0.000 0.904 46 N CB 0.130 38.627 38.487 0.016 0.000 0.964 46 N HN 0.574 nan 8.380 nan 0.000 0.444 47 N N -0.438 118.273 118.700 0.018 0.000 2.251 47 N HA 0.171 4.911 4.740 0.000 0.000 0.217 47 N C 0.517 176.038 175.510 0.018 0.000 1.124 47 N CA 0.157 53.217 53.050 0.016 0.000 0.843 47 N CB 0.780 39.276 38.487 0.015 0.000 1.024 47 N HN 0.093 nan 8.380 nan 0.000 0.501 48 G N 1.256 110.069 108.800 0.021 0.000 2.136 48 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 48 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 48 G C -0.314 174.603 174.900 0.028 0.000 0.989 48 G CA -0.225 44.889 45.100 0.023 0.000 0.682 48 G HN 0.348 nan 8.290 nan 0.000 0.522 49 E N 0.407 120.626 120.200 0.031 0.000 2.398 49 E HA 0.516 4.866 4.350 0.000 0.000 0.263 49 E C 0.368 176.998 176.600 0.049 0.000 1.046 49 E CA 0.264 56.686 56.400 0.037 0.000 0.908 49 E CB 0.913 30.634 29.700 0.035 0.000 0.963 49 E HN 0.472 nan 8.360 nan 0.000 0.431 50 E N 2.295 122.527 120.200 0.055 0.000 2.263 50 E HA 0.374 4.724 4.350 0.000 0.000 0.268 50 E C -1.478 175.168 176.600 0.077 0.000 0.884 50 E CA -0.495 55.948 56.400 0.072 0.000 0.766 50 E CB 0.865 30.602 29.700 0.062 0.000 1.196 50 E HN 0.380 nan 8.360 nan 0.000 0.416 51 L N 3.224 124.512 121.223 0.108 0.000 2.341 51 L HA 0.642 4.982 4.340 0.000 0.000 0.267 51 L C -0.364 176.567 176.870 0.102 0.000 1.009 51 L CA -0.827 54.054 54.840 0.068 0.000 0.819 51 L CB 2.114 44.151 42.059 -0.037 0.000 1.323 51 L HN 0.370 nan 8.230 nan 0.000 0.425 52 K N 1.038 121.442 120.400 0.007 0.000 2.498 52 K HA 0.789 5.109 4.320 0.000 0.000 0.254 52 K C -1.514 174.910 176.600 -0.293 0.000 0.933 52 K CA -0.646 55.569 56.287 -0.121 0.000 0.806 52 K CB 2.425 34.787 32.500 -0.230 0.000 1.301 52 K HN 0.672 nan 8.250 nan 0.000 0.432 53 A N 3.615 126.236 122.820 -0.331 0.000 2.276 53 A HA 0.678 4.998 4.320 0.000 0.000 0.316 53 A C -1.210 176.110 177.584 -0.441 0.000 1.229 53 A CA -0.468 51.408 52.037 -0.268 0.000 0.851 53 A CB 0.018 18.951 19.000 -0.111 0.000 1.165 53 A HN 0.534 nan 8.150 nan 0.000 0.513 54 F N 0.728 120.694 119.950 0.026 0.000 2.523 54 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 54 F C 0.539 176.357 175.800 0.029 0.000 1.061 54 F CA -0.595 57.424 58.000 0.030 0.000 0.967 54 F CB 2.061 41.077 39.000 0.027 0.000 1.218 54 F HN 0.662 nan 8.300 nan 0.000 0.480 55 N N -0.043 118.795 118.700 0.230 0.000 2.408 55 N HA 0.347 5.087 4.740 0.000 0.000 0.280 55 N C 0.745 176.337 175.510 0.136 0.000 1.002 55 N CA -0.560 52.575 53.050 0.142 0.000 0.907 55 N CB 1.660 40.211 38.487 0.107 0.000 1.161 55 N HN 0.533 nan 8.380 nan 0.000 0.488 56 V N 2.023 122.002 119.914 0.109 0.000 2.594 56 V HA -0.148 3.972 4.120 0.000 0.000 0.253 56 V C 2.001 178.168 176.094 0.121 0.000 1.069 56 V CA 1.198 63.560 62.300 0.103 0.000 1.082 56 V CB -0.525 31.346 31.823 0.082 0.000 0.680 56 V HN 0.662 nan 8.190 nan 0.000 0.469 57 R N 0.525 121.087 120.500 0.102 0.000 2.092 57 R HA -0.099 4.241 4.340 0.000 0.000 0.231 57 R C 2.078 178.466 176.300 0.148 0.000 1.119 57 R CA 1.688 57.851 56.100 0.104 0.000 0.970 57 R CB -0.686 29.657 30.300 0.071 0.000 0.864 57 R HN 0.575 nan 8.270 nan 0.000 0.440 58 D N 0.016 120.493 120.400 0.129 0.000 2.117 58 D HA -0.097 4.543 4.640 0.000 0.000 0.197 58 D C 1.930 178.301 176.300 0.119 0.000 0.987 58 D CA 1.537 55.610 54.000 0.122 0.000 0.829 58 D CB -0.550 40.321 40.800 0.118 0.000 0.961 58 D HN 0.333 nan 8.370 nan 0.000 0.460 59 G N -0.056 108.812 108.800 0.114 0.000 2.476 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 59 G C 1.629 176.587 174.900 0.096 0.000 1.164 59 G CA 0.882 46.029 45.100 0.079 0.000 0.768 59 G HN 0.294 nan 8.290 nan 0.000 0.560 60 Y N 1.922 122.237 120.300 0.026 0.000 2.128 60 Y HA -0.065 4.485 4.550 0.000 0.000 0.284 60 Y C 2.824 178.741 175.900 0.028 0.000 1.154 60 Y CA 1.750 59.865 58.100 0.025 0.000 1.149 60 Y CB -0.560 37.919 38.460 0.032 0.000 0.976 60 Y HN 0.134 nan 8.280 nan 0.000 0.505 61 G N 0.226 109.185 108.800 0.265 0.000 2.440 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 61 G C 1.718 176.652 174.900 0.057 0.000 1.154 61 G CA 1.376 46.579 45.100 0.172 0.000 0.767 61 G HN 0.499 nan 8.290 nan 0.000 0.552 62 I N 0.027 120.619 120.570 0.038 0.000 2.252 62 I HA -0.108 4.062 4.170 0.000 0.000 0.245 62 I C 2.933 179.029 176.117 -0.034 0.000 1.102 62 I CA 0.620 61.923 61.300 0.005 0.000 1.385 62 I CB -0.109 37.894 38.000 0.005 0.000 1.064 62 I HN -0.016 nan 8.210 nan 0.000 0.414 63 R N 0.207 120.662 120.500 -0.074 0.000 2.096 63 R HA -0.120 4.220 4.340 0.000 0.000 0.235 63 R C 2.342 178.555 176.300 -0.146 0.000 1.127 63 R CA 1.237 57.262 56.100 -0.124 0.000 0.968 63 R CB -1.400 28.791 30.300 -0.183 0.000 0.861 63 R HN 0.407 nan 8.270 nan 0.000 0.440 64 C N 0.176 119.372 119.300 -0.174 0.000 2.429 64 C HA -0.033 4.427 4.460 0.000 0.000 0.277 64 C C 2.873 177.831 174.990 -0.052 0.000 1.262 64 C CA 0.711 59.653 59.018 -0.125 0.000 1.733 64 C CB -1.067 26.627 27.740 -0.075 0.000 2.010 64 C HN 0.551 nan 8.230 nan 0.000 0.483 65 A N 0.417 123.221 122.820 -0.027 0.000 1.865 65 A HA -0.135 4.185 4.320 0.000 0.000 0.217 65 A C 2.069 179.645 177.584 -0.013 0.000 1.191 65 A CA 1.610 53.642 52.037 -0.008 0.000 0.623 65 A CB -0.708 18.294 19.000 0.004 0.000 0.826 65 A HN 0.604 nan 8.150 nan 0.000 0.444 66 L N -0.068 121.142 121.223 -0.021 0.000 2.201 66 L HA -0.108 4.232 4.340 0.000 0.000 0.212 66 L C 2.448 179.305 176.870 -0.023 0.000 1.105 66 L CA 1.590 56.420 54.840 -0.016 0.000 0.775 66 L CB -0.521 41.525 42.059 -0.021 0.000 0.913 66 L HN 0.642 nan 8.230 nan 0.000 0.440 67 T N -6.112 108.420 114.554 -0.037 0.000 3.107 67 T HA 0.106 4.456 4.350 0.000 0.000 0.249 67 T C 1.044 175.729 174.700 -0.026 0.000 1.096 67 T CA 0.040 62.118 62.100 -0.037 0.000 1.012 67 T CB 0.259 69.094 68.868 -0.055 0.000 0.977 67 T HN 0.041 nan 8.240 nan 0.000 0.527 68 S N 1.804 117.492 115.700 -0.020 0.000 2.809 68 S HA 0.311 4.781 4.470 0.000 0.000 0.248 68 S C -0.150 174.448 174.600 -0.004 0.000 1.071 68 S CA -0.423 57.771 58.200 -0.010 0.000 1.059 68 S CB -0.137 63.058 63.200 -0.008 0.000 0.923 68 S HN 0.557 nan 8.310 nan 0.000 0.516 69 D N 1.379 121.778 120.400 -0.003 0.000 2.746 69 D HA -0.178 4.463 4.640 0.000 0.000 0.236 69 D C -0.733 175.570 176.300 0.005 0.000 1.129 69 D CA 0.669 54.670 54.000 0.002 0.000 0.691 69 D CB -1.472 39.329 40.800 0.001 0.000 1.077 69 D HN 0.521 nan 8.370 nan 0.000 0.432 70 I N 0.727 121.301 120.570 0.006 0.000 2.439 70 I HA 0.214 4.384 4.170 0.000 0.000 0.285 70 I C 0.463 176.590 176.117 0.017 0.000 1.021 70 I CA -0.953 60.354 61.300 0.010 0.000 1.091 70 I CB 1.638 39.644 38.000 0.010 0.000 1.242 70 I HN -0.116 nan 8.210 nan 0.000 0.439 71 E N 4.980 125.193 120.200 0.022 0.000 2.373 71 E HA 0.305 4.655 4.350 0.000 0.000 0.267 71 E C -0.852 175.774 176.600 0.043 0.000 1.032 71 E CA -0.125 56.300 56.400 0.042 0.000 0.889 71 E CB 1.972 31.697 29.700 0.041 0.000 0.984 71 E HN 0.220 nan 8.360 nan 0.000 0.425 72 V N 1.996 121.949 119.914 0.064 0.000 2.459 72 V HA 0.698 4.818 4.120 0.000 0.000 0.295 72 V C -0.002 176.150 176.094 0.097 0.000 1.029 72 V CA -0.657 61.675 62.300 0.055 0.000 0.874 72 V CB 1.536 33.378 31.823 0.032 0.000 0.985 72 V HN 0.750 nan 8.190 nan 0.000 0.438 73 A N 5.192 128.061 122.820 0.082 0.000 2.515 73 A HA 0.953 5.273 4.320 0.000 0.000 0.296 73 A C -1.207 176.433 177.584 0.094 0.000 1.094 73 A CA -0.604 51.515 52.037 0.137 0.000 0.718 73 A CB 1.585 20.683 19.000 0.163 0.000 1.307 73 A HN 0.718 nan 8.150 nan 0.000 0.408 74 I N 1.290 121.949 120.570 0.148 0.000 2.466 74 I HA 0.429 4.599 4.170 0.000 0.000 0.289 74 I C -1.159 175.081 176.117 0.206 0.000 1.026 74 I CA -0.284 61.085 61.300 0.115 0.000 1.078 74 I CB 1.868 39.923 38.000 0.091 0.000 1.249 74 I HN 0.480 nan 8.210 nan 0.000 0.429 75 I N 5.019 125.679 120.570 0.149 0.000 2.410 75 I HA 0.414 4.584 4.170 0.000 0.000 0.286 75 I C -0.223 175.986 176.117 0.155 0.000 1.009 75 I CA -0.291 61.123 61.300 0.190 0.000 1.111 75 I CB 2.074 40.176 38.000 0.169 0.000 1.262 75 I HN 0.456 nan 8.210 nan 0.000 0.443 76 T N 2.840 117.486 114.554 0.154 0.000 2.909 76 T HA 0.485 4.835 4.350 0.000 0.000 0.299 76 T C 0.905 175.671 174.700 0.110 0.000 1.073 76 T CA -0.223 61.952 62.100 0.124 0.000 0.999 76 T CB 1.799 70.736 68.868 0.115 0.000 1.098 76 T HN 0.720 nan 8.240 nan 0.000 0.477 77 G N 2.443 111.297 108.800 0.090 0.000 2.430 77 G HA2 0.096 4.056 3.960 0.000 0.000 0.216 77 G HA3 0.096 4.056 3.960 0.000 0.000 0.216 77 G C 0.721 175.660 174.900 0.064 0.000 1.146 77 G CA 0.161 45.304 45.100 0.072 0.000 0.793 77 G HN 0.641 nan 8.290 nan 0.000 0.537 78 R N -0.203 120.336 120.500 0.065 0.000 2.577 78 R HA 0.525 4.865 4.340 0.000 0.000 0.269 78 R C -0.451 175.889 176.300 0.066 0.000 1.084 78 R CA -0.314 55.822 56.100 0.059 0.000 1.163 78 R CB 0.774 31.107 30.300 0.055 0.000 1.100 78 R HN 0.029 nan 8.270 nan 0.000 0.547 79 K N 0.605 121.039 120.400 0.058 0.000 2.507 79 K HA 0.547 4.867 4.320 0.000 0.000 0.252 79 K C -1.919 174.713 176.600 0.054 0.000 0.943 79 K CA -0.395 55.927 56.287 0.057 0.000 0.808 79 K CB 1.821 34.351 32.500 0.049 0.000 1.142 79 K HN 0.702 nan 8.250 nan 0.000 0.426 80 A N 3.388 126.245 122.820 0.062 0.000 2.520 80 A HA 0.306 4.626 4.320 0.000 0.000 0.298 80 A C -0.053 177.566 177.584 0.059 0.000 1.051 80 A CA -0.730 51.345 52.037 0.063 0.000 0.690 80 A CB 1.716 20.763 19.000 0.079 0.000 1.281 80 A HN 0.795 nan 8.150 nan 0.000 0.402 81 K N 1.468 121.896 120.400 0.047 0.000 2.147 81 K HA -0.138 4.182 4.320 0.000 0.000 0.205 81 K C 1.621 178.248 176.600 0.044 0.000 1.049 81 K CA 2.474 58.782 56.287 0.035 0.000 0.936 81 K CB -0.699 31.817 32.500 0.027 0.000 0.722 81 K HN 0.893 nan 8.250 nan 0.000 0.446 82 L N -1.626 119.640 121.223 0.072 0.000 2.127 82 L HA -0.065 4.275 4.340 0.000 0.000 0.211 82 L C 1.801 178.739 176.870 0.114 0.000 1.089 82 L CA 1.445 56.347 54.840 0.103 0.000 0.757 82 L CB -0.996 41.153 42.059 0.149 0.000 0.899 82 L HN -0.086 nan 8.230 nan 0.000 0.434 83 V N 0.230 120.220 119.914 0.126 0.000 2.515 83 V HA -0.179 3.941 4.120 0.000 0.000 0.250 83 V C 2.649 178.742 176.094 -0.003 0.000 1.058 83 V CA 1.872 64.236 62.300 0.107 0.000 1.064 83 V CB -0.711 31.199 31.823 0.145 0.000 0.675 83 V HN 0.534 nan 8.190 nan 0.000 0.461 84 E N 0.063 120.264 120.200 0.001 0.000 2.077 84 E HA -0.230 4.120 4.350 0.000 0.000 0.193 84 E C 1.933 178.501 176.600 -0.053 0.000 0.989 84 E CA 1.484 57.866 56.400 -0.029 0.000 0.800 84 E CB -0.181 29.508 29.700 -0.019 0.000 0.746 84 E HN 0.593 nan 8.360 nan 0.000 0.452 85 D N 0.271 120.646 120.400 -0.043 0.000 2.117 85 D HA -0.145 4.495 4.640 0.000 0.000 0.197 85 D C 1.969 178.201 176.300 -0.112 0.000 0.987 85 D CA 0.862 54.829 54.000 -0.056 0.000 0.829 85 D CB -0.150 40.636 40.800 -0.024 0.000 0.961 85 D HN -0.055 nan 8.370 nan 0.000 0.460 86 R N 0.688 121.074 120.500 -0.191 0.000 2.081 86 R HA -0.057 4.283 4.340 0.000 0.000 0.235 86 R C 2.171 178.311 176.300 -0.267 0.000 1.131 86 R CA 1.229 57.107 56.100 -0.370 0.000 0.960 86 R CB -1.032 28.737 30.300 -0.885 0.000 0.856 86 R HN 0.168 nan 8.270 nan 0.000 0.436 87 C N -0.196 118.990 119.300 -0.190 0.000 2.429 87 C HA 0.029 4.489 4.460 0.000 0.000 0.277 87 C C 2.758 177.685 174.990 -0.104 0.000 1.262 87 C CA 0.774 59.716 59.018 -0.127 0.000 1.733 87 C CB -1.265 26.422 27.740 -0.089 0.000 2.010 87 C HN 0.668 nan 8.230 nan 0.000 0.483 88 A N 0.331 123.093 122.820 -0.095 0.000 1.902 88 A HA -0.180 4.140 4.320 0.000 0.000 0.217 88 A C 2.184 179.723 177.584 -0.075 0.000 1.181 88 A CA 2.498 54.488 52.037 -0.077 0.000 0.623 88 A CB -1.123 17.838 19.000 -0.064 0.000 0.818 88 A HN 0.569 nan 8.150 nan 0.000 0.443 89 T N 0.432 114.934 114.554 -0.087 0.000 2.720 89 T HA -0.096 4.254 4.350 0.000 0.000 0.268 89 T C 1.590 176.246 174.700 -0.074 0.000 1.037 89 T CA 1.586 63.639 62.100 -0.077 0.000 1.144 89 T CB -0.311 68.503 68.868 -0.091 0.000 0.864 89 T HN 0.378 nan 8.240 nan 0.000 0.444 90 L N -0.006 121.163 121.223 -0.089 0.000 2.567 90 L HA 0.299 4.639 4.340 0.000 0.000 0.225 90 L C 1.841 178.673 176.870 -0.063 0.000 1.119 90 L CA 0.298 55.093 54.840 -0.075 0.000 0.871 90 L CB -0.294 41.715 42.059 -0.084 0.000 1.036 90 L HN 0.489 nan 8.230 nan 0.000 0.459 91 G N 1.309 110.070 108.800 -0.065 0.000 2.147 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 91 G C 0.151 175.017 174.900 -0.056 0.000 1.005 91 G CA -0.245 44.820 45.100 -0.059 0.000 0.713 91 G HN 0.289 nan 8.290 nan 0.000 0.515 92 I N 1.640 122.174 120.570 -0.059 0.000 2.452 92 I HA 0.270 4.440 4.170 0.000 0.000 0.287 92 I C 1.735 177.802 176.117 -0.082 0.000 1.079 92 I CA 0.694 61.967 61.300 -0.044 0.000 1.387 92 I CB 1.149 39.130 38.000 -0.031 0.000 1.404 92 I HN 0.270 nan 8.210 nan 0.000 0.522 93 T N 0.338 114.815 114.554 -0.128 0.000 3.054 93 T HA 0.182 4.532 4.350 0.000 0.000 0.255 93 T C 0.318 174.762 174.700 -0.425 0.000 1.035 93 T CA -0.033 61.903 62.100 -0.274 0.000 0.941 93 T CB -0.269 68.396 68.868 -0.337 0.000 1.026 93 T HN 0.507 nan 8.240 nan 0.000 0.533 94 H N 0.812 119.861 119.070 -0.035 0.000 2.718 94 H HA 0.677 5.233 4.556 -0.000 0.000 0.295 94 H C -1.296 174.017 175.328 -0.024 0.000 1.051 94 H CA -0.820 55.209 56.048 -0.030 0.000 1.260 94 H CB 1.348 31.154 29.762 0.074 0.000 1.403 94 H HN 0.115 nan 8.280 nan 0.000 0.488 95 L N 4.065 125.230 121.223 -0.097 0.000 2.476 95 L HA 0.413 4.753 4.340 0.000 0.000 0.269 95 L C -2.012 174.719 176.870 -0.232 0.000 0.965 95 L CA -0.670 54.135 54.840 -0.058 0.000 0.845 95 L CB 0.705 42.731 42.059 -0.055 0.000 1.259 95 L HN 0.449 nan 8.230 nan 0.000 0.403 96 Y N 3.664 124.005 120.300 0.068 0.000 2.326 96 Y HA 0.659 5.209 4.550 -0.000 0.000 0.331 96 Y C 0.053 175.991 175.900 0.063 0.000 0.962 96 Y CA -0.475 57.664 58.100 0.066 0.000 1.167 96 Y CB 1.750 40.257 38.460 0.079 0.000 1.148 96 Y HN 0.536 nan 8.280 nan 0.000 0.463 97 Q N 0.619 120.515 119.800 0.161 0.000 2.378 97 Q HA 0.560 4.900 4.340 0.000 0.000 0.276 97 Q C 0.341 176.406 176.000 0.109 0.000 1.083 97 Q CA -0.775 55.100 55.803 0.120 0.000 0.856 97 Q CB 2.253 31.038 28.738 0.079 0.000 1.383 97 Q HN 0.964 nan 8.270 nan 0.000 0.458 98 G N 1.428 110.281 108.800 0.088 0.000 2.323 98 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 98 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 98 G C -0.274 174.673 174.900 0.078 0.000 1.040 98 G CA 0.664 45.807 45.100 0.073 0.000 0.942 98 G HN 0.374 nan 8.290 nan 0.000 0.506 99 Q N -0.351 119.502 119.800 0.088 0.000 2.464 99 Q HA 0.683 5.023 4.340 0.000 0.000 0.256 99 Q C 0.964 177.003 176.000 0.066 0.000 1.020 99 Q CA -0.079 55.775 55.803 0.085 0.000 0.716 99 Q CB 1.103 29.910 28.738 0.117 0.000 1.230 99 Q HN 0.102 nan 8.270 nan 0.000 0.494 100 S N 2.187 117.915 115.700 0.047 0.000 2.486 100 S HA 0.095 4.565 4.470 0.000 0.000 0.220 100 S C 0.430 175.042 174.600 0.020 0.000 1.011 100 S CA -0.005 58.216 58.200 0.034 0.000 0.921 100 S CB 0.169 63.385 63.200 0.027 0.000 0.785 100 S HN 0.555 nan 8.310 nan 0.000 0.517 101 N N 2.112 120.823 118.700 0.018 0.000 2.645 101 N HA 0.190 4.930 4.740 0.000 0.000 0.233 101 N C 0.474 175.985 175.510 0.002 0.000 1.058 101 N CA 0.004 53.055 53.050 0.003 0.000 0.942 101 N CB 0.344 38.834 38.487 0.004 0.000 1.210 101 N HN 0.147 nan 8.380 nan 0.000 0.512 102 K N 2.006 122.399 120.400 -0.012 0.000 2.365 102 K HA 0.053 4.373 4.320 0.000 0.000 0.199 102 K C 1.381 177.975 176.600 -0.010 0.000 1.045 102 K CA 0.547 56.831 56.287 -0.004 0.000 0.962 102 K CB 0.288 32.789 32.500 0.002 0.000 0.759 102 K HN 0.464 nan 8.250 nan 0.000 0.469 103 L N 0.850 122.055 121.223 -0.030 0.000 2.191 103 L HA -0.182 4.158 4.340 0.000 0.000 0.212 103 L C 2.150 179.057 176.870 0.061 0.000 1.103 103 L CA 1.013 55.869 54.840 0.026 0.000 0.769 103 L CB -0.399 41.649 42.059 -0.018 0.000 0.908 103 L HN 0.168 nan 8.230 nan 0.000 0.438 104 I N -0.206 120.371 120.570 0.012 0.000 2.142 104 I HA -0.284 3.886 4.170 0.000 0.000 0.240 104 I C 2.789 178.871 176.117 -0.058 0.000 1.078 104 I CA 1.319 62.616 61.300 -0.004 0.000 1.343 104 I CB -0.471 37.534 38.000 0.008 0.000 1.046 104 I HN 0.184 nan 8.210 nan 0.000 0.405 105 A N 0.324 123.065 122.820 -0.132 0.000 1.933 105 A HA -0.245 4.075 4.320 0.000 0.000 0.218 105 A C 2.284 179.627 177.584 -0.402 0.000 1.175 105 A CA 1.353 53.105 52.037 -0.476 0.000 0.628 105 A CB -1.018 17.604 19.000 -0.631 0.000 0.814 105 A HN 0.482 nan 8.150 nan 0.000 0.444 106 F N 0.891 120.676 119.950 -0.275 0.000 2.102 106 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 106 F C 2.605 178.321 175.800 -0.140 0.000 1.105 106 F CA 1.896 59.789 58.000 -0.177 0.000 1.239 106 F CB -0.085 38.845 39.000 -0.116 0.000 0.991 106 F HN 0.210 nan 8.300 nan 0.000 0.474 107 S N -0.221 115.385 115.700 -0.156 0.000 2.368 107 S HA -0.262 4.208 4.470 0.000 0.000 0.225 107 S C 1.576 176.061 174.600 -0.192 0.000 1.030 107 S CA 1.655 59.730 58.200 -0.209 0.000 0.999 107 S CB -0.560 62.596 63.200 -0.073 0.000 0.844 107 S HN 0.572 nan 8.310 nan 0.000 0.459 108 D N 0.872 121.190 120.400 -0.137 0.000 2.144 108 D HA -0.059 4.582 4.640 0.000 0.000 0.199 108 D C 1.884 178.148 176.300 -0.060 0.000 0.984 108 D CA 0.792 54.757 54.000 -0.058 0.000 0.834 108 D CB -0.120 40.696 40.800 0.026 0.000 0.955 108 D HN 0.248 nan 8.370 nan 0.000 0.465 109 L N -0.083 121.046 121.223 -0.157 0.000 2.044 109 L HA -0.091 4.249 4.340 0.000 0.000 0.205 109 L C 2.318 179.068 176.870 -0.201 0.000 1.075 109 L CA 0.723 55.483 54.840 -0.134 0.000 0.747 109 L CB -0.197 41.758 42.059 -0.173 0.000 0.903 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 L N -0.256 120.775 121.223 -0.321 0.000 2.083 110 L HA -0.198 4.142 4.340 0.000 0.000 0.209 110 L C 3.030 179.788 176.870 -0.187 0.000 1.083 110 L CA 1.577 56.233 54.840 -0.305 0.000 0.752 110 L CB -1.295 40.484 42.059 -0.467 0.000 0.899 110 L HN 0.365 nan 8.230 nan 0.000 0.433 111 E N 1.220 121.326 120.200 -0.156 0.000 2.072 111 E HA -0.235 4.115 4.350 0.000 0.000 0.191 111 E C 2.150 178.714 176.600 -0.060 0.000 0.985 111 E CA 1.503 57.847 56.400 -0.092 0.000 0.801 111 E CB -0.422 29.236 29.700 -0.070 0.000 0.750 111 E HN 0.513 nan 8.360 nan 0.000 0.452 112 K N -0.716 119.655 120.400 -0.048 0.000 2.155 112 K HA 0.175 4.495 4.320 0.000 0.000 0.203 112 K C 2.021 178.605 176.600 -0.025 0.000 1.052 112 K CA 1.039 57.318 56.287 -0.012 0.000 0.948 112 K CB 0.060 32.583 32.500 0.037 0.000 0.728 112 K HN 0.307 nan 8.250 nan 0.000 0.448 113 L N -0.009 121.171 121.223 -0.072 0.000 2.607 113 L HA 0.243 4.583 4.340 0.000 0.000 0.228 113 L C 0.402 177.237 176.870 -0.058 0.000 1.123 113 L CA -0.217 54.581 54.840 -0.071 0.000 0.890 113 L CB 0.107 42.089 42.059 -0.128 0.000 1.103 113 L HN 0.074 nan 8.230 nan 0.000 0.468 114 A N 1.537 124.320 122.820 -0.061 0.000 2.687 114 A HA -0.247 4.073 4.320 0.000 0.000 0.299 114 A C 0.011 177.560 177.584 -0.057 0.000 1.497 114 A CA 0.856 52.861 52.037 -0.054 0.000 0.751 114 A CB -2.073 16.906 19.000 -0.034 0.000 1.048 114 A HN 0.484 nan 8.150 nan 0.000 0.464 115 I N -0.545 119.977 120.570 -0.080 0.000 2.509 115 I HA 0.709 4.879 4.170 0.000 0.000 0.293 115 I C 0.444 176.512 176.117 -0.083 0.000 1.020 115 I CA -0.407 60.850 61.300 -0.071 0.000 1.088 115 I CB 1.742 39.701 38.000 -0.069 0.000 1.267 115 I HN 0.747 nan 8.210 nan 0.000 0.430 116 A N 7.876 130.666 122.820 -0.050 0.000 2.371 116 A HA 0.473 4.793 4.320 0.000 0.000 0.257 116 A C -1.994 175.581 177.584 -0.016 0.000 1.089 116 A CA -1.201 50.812 52.037 -0.039 0.000 0.794 116 A CB -0.084 18.905 19.000 -0.018 0.000 1.029 116 A HN 0.679 nan 8.150 nan 0.000 0.488 117 P HA -0.210 nan 4.420 nan 0.000 0.216 117 P C 1.216 178.572 177.300 0.094 0.000 1.150 117 P CA 1.639 64.804 63.100 0.108 0.000 0.843 117 P CB 0.102 31.887 31.700 0.141 0.000 0.787 118 E N -0.856 119.373 120.200 0.050 0.000 2.338 118 E HA -0.144 4.206 4.350 0.000 0.000 0.197 118 E C 0.669 177.292 176.600 0.038 0.000 1.007 118 E CA 0.999 57.422 56.400 0.040 0.000 0.849 118 E CB -1.006 28.709 29.700 0.024 0.000 0.774 118 E HN 0.299 nan 8.360 nan 0.000 0.506 119 N N 0.956 119.677 118.700 0.034 0.000 2.268 119 N HA 0.112 4.852 4.740 0.000 0.000 0.204 119 N C -0.502 175.033 175.510 0.042 0.000 1.124 119 N CA 0.060 53.127 53.050 0.027 0.000 0.838 119 N CB 1.216 39.709 38.487 0.010 0.000 0.994 119 N HN -0.011 nan 8.380 nan 0.000 0.489 120 V N 0.544 120.503 119.914 0.075 0.000 2.581 120 V HA 0.750 4.870 4.120 0.000 0.000 0.303 120 V C -0.058 176.105 176.094 0.114 0.000 1.041 120 V CA -1.149 61.219 62.300 0.113 0.000 0.907 120 V CB 1.769 33.719 31.823 0.212 0.000 0.994 120 V HN 0.100 nan 8.190 nan 0.000 0.442 121 A N 3.587 126.473 122.820 0.110 0.000 2.350 121 A HA 0.817 5.137 4.320 0.000 0.000 0.324 121 A C -1.580 176.094 177.584 0.150 0.000 1.118 121 A CA -0.535 51.569 52.037 0.112 0.000 0.783 121 A CB 1.115 20.157 19.000 0.070 0.000 1.236 121 A HN 0.874 nan 8.150 nan 0.000 0.457 122 Y N 1.915 122.236 120.300 0.034 0.000 2.361 122 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 122 Y C -0.969 174.959 175.900 0.047 0.000 0.965 122 Y CA -0.668 57.447 58.100 0.025 0.000 1.091 122 Y CB 1.996 40.432 38.460 -0.040 0.000 1.182 122 Y HN 0.467 nan 8.280 nan 0.000 0.450 123 V N 6.425 126.318 119.914 -0.034 0.000 2.328 123 V HA 0.691 4.812 4.120 0.000 0.000 0.278 123 V C 0.316 176.489 176.094 0.131 0.000 1.021 123 V CA -0.143 62.207 62.300 0.083 0.000 0.838 123 V CB 0.672 32.505 31.823 0.017 0.000 0.999 123 V HN 0.935 nan 8.190 nan 0.000 0.447 124 G N 2.613 111.598 108.800 0.309 0.000 2.788 124 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 124 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 124 G C -0.098 174.908 174.900 0.177 0.000 1.305 124 G CA 0.124 45.416 45.100 0.319 0.000 1.005 124 G HN 0.622 nan 8.290 nan 0.000 0.496 125 D N -1.999 118.491 120.400 0.150 0.000 2.345 125 D HA 0.104 4.744 4.640 0.000 0.000 0.290 125 D C -0.690 175.673 176.300 0.105 0.000 1.107 125 D CA 0.101 54.164 54.000 0.104 0.000 0.836 125 D CB 1.070 41.919 40.800 0.081 0.000 1.406 125 D HN 0.247 nan 8.370 nan 0.000 0.532 126 D N -0.106 120.354 120.400 0.100 0.000 2.592 126 D HA 0.344 4.984 4.640 0.000 0.000 0.263 126 D C 1.370 177.691 176.300 0.035 0.000 1.132 126 D CA -0.657 53.380 54.000 0.061 0.000 0.996 126 D CB 2.184 43.005 40.800 0.034 0.000 1.442 126 D HN -0.151 nan 8.370 nan 0.000 0.486 127 L N 1.004 122.200 121.223 -0.046 0.000 2.265 127 L HA -0.073 4.267 4.340 0.000 0.000 0.215 127 L C 2.247 179.141 176.870 0.039 0.000 1.117 127 L CA 0.529 55.356 54.840 -0.022 0.000 0.782 127 L CB -0.250 41.739 42.059 -0.116 0.000 0.914 127 L HN 0.423 nan 8.230 nan 0.000 0.441 128 I N 0.052 120.631 120.570 0.014 0.000 2.614 128 I HA -0.252 3.918 4.170 0.000 0.000 0.258 128 I C 1.812 177.928 176.117 -0.002 0.000 1.189 128 I CA 1.471 62.778 61.300 0.012 0.000 1.462 128 I CB -0.294 37.715 38.000 0.014 0.000 1.092 128 I HN 0.212 nan 8.210 nan 0.000 0.442 129 D N -0.686 119.726 120.400 0.020 0.000 2.323 129 D HA -0.192 4.448 4.640 0.000 0.000 0.209 129 D C 1.766 177.941 176.300 -0.209 0.000 0.973 129 D CA 0.515 54.463 54.000 -0.086 0.000 0.874 129 D CB -0.332 40.523 40.800 0.092 0.000 0.930 129 D HN 0.583 nan 8.370 nan 0.000 0.521 130 W N 2.156 123.323 121.300 -0.220 0.000 2.355 130 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 130 W C -1.242 175.126 176.519 -0.251 0.000 1.206 130 W CA 0.766 57.984 57.345 -0.212 0.000 1.284 130 W CB -0.942 28.441 29.460 -0.129 0.000 1.145 130 W HN -0.004 nan 8.180 nan 0.000 0.502 131 P HA -0.220 nan 4.420 nan 0.000 0.217 131 P C 1.690 178.600 177.300 -0.650 0.000 1.148 131 P CA 2.121 64.914 63.100 -0.513 0.000 0.834 131 P CB -0.220 31.320 31.700 -0.265 0.000 0.783 132 V N -1.611 117.872 119.914 -0.719 0.000 2.446 132 V HA -0.159 3.961 4.120 0.000 0.000 0.244 132 V C 2.362 177.885 176.094 -0.952 0.000 1.039 132 V CA 1.569 63.290 62.300 -0.965 0.000 1.045 132 V CB -1.128 30.060 31.823 -1.058 0.000 0.681 132 V HN 0.065 nan 8.190 nan 0.000 0.459 133 M N -0.038 119.030 119.600 -0.886 0.000 2.202 133 M HA -0.247 4.233 4.480 0.000 0.000 0.262 133 M C 2.216 178.085 176.300 -0.718 0.000 1.063 133 M CA 1.941 56.882 55.300 -0.599 0.000 1.097 133 M CB -0.475 31.999 32.600 -0.210 0.000 1.382 133 M HN 0.393 nan 8.290 nan 0.000 0.413 134 E N 0.662 120.108 120.200 -1.257 0.000 2.153 134 E HA -0.193 4.157 4.350 0.000 0.000 0.194 134 E C 1.626 177.925 176.600 -0.503 0.000 0.988 134 E CA 1.083 56.834 56.400 -1.081 0.000 0.811 134 E CB 0.220 29.197 29.700 -1.205 0.000 0.746 134 E HN 0.456 nan 8.360 nan 0.000 0.466 135 K N 0.289 120.406 120.400 -0.471 0.000 2.284 135 K HA 0.049 4.369 4.320 0.000 0.000 0.198 135 K C 1.072 177.610 176.600 -0.104 0.000 1.048 135 K CA 0.509 56.647 56.287 -0.248 0.000 0.987 135 K CB 0.504 32.869 32.500 -0.226 0.000 0.800 135 K HN 0.089 nan 8.250 nan 0.000 0.486 136 V N -1.286 118.541 119.914 -0.146 0.000 3.133 136 V HA 0.319 4.439 4.120 0.000 0.000 0.305 136 V C 1.414 177.520 176.094 0.020 0.000 1.084 136 V CA 0.003 62.309 62.300 0.011 0.000 1.089 136 V CB 1.067 32.911 31.823 0.035 0.000 1.073 136 V HN 0.193 nan 8.190 nan 0.000 0.477 137 G N 1.086 109.919 108.800 0.054 0.000 2.421 137 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 137 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 137 G C 0.267 175.198 174.900 0.051 0.000 1.143 137 G CA 0.906 46.033 45.100 0.045 0.000 0.784 137 G HN 0.778 nan 8.290 nan 0.000 0.541 138 L N 1.771 123.034 121.223 0.066 0.000 2.457 138 L HA 0.515 4.855 4.340 0.000 0.000 0.266 138 L C -0.137 176.801 176.870 0.113 0.000 0.979 138 L CA -0.852 54.037 54.840 0.082 0.000 0.857 138 L CB 1.827 43.925 42.059 0.064 0.000 1.213 138 L HN 0.039 nan 8.230 nan 0.000 0.418 139 S N 3.706 119.484 115.700 0.130 0.000 2.499 139 S HA 0.851 5.321 4.470 0.000 0.000 0.279 139 S C -0.403 174.320 174.600 0.205 0.000 1.219 139 S CA -0.662 57.641 58.200 0.171 0.000 1.062 139 S CB 1.617 64.932 63.200 0.192 0.000 0.978 139 S HN 0.376 nan 8.310 nan 0.000 0.489 140 V N 1.924 121.971 119.914 0.221 0.000 2.531 140 V HA 0.791 4.911 4.120 0.000 0.000 0.301 140 V C 0.069 176.266 176.094 0.172 0.000 1.034 140 V CA -0.763 61.662 62.300 0.208 0.000 0.865 140 V CB 1.422 33.374 31.823 0.215 0.000 0.995 140 V HN 1.194 nan 8.190 nan 0.000 0.424 141 A N 4.118 126.998 122.820 0.101 0.000 2.318 141 A HA 0.847 5.167 4.320 0.000 0.000 0.324 141 A C -0.118 177.471 177.584 0.007 0.000 1.170 141 A CA -0.592 51.482 52.037 0.063 0.000 0.810 141 A CB 1.474 20.492 19.000 0.030 0.000 1.198 141 A HN 1.387 nan 8.150 nan 0.000 0.484 142 V N 0.562 120.488 119.914 0.021 0.000 3.096 142 V HA 0.460 4.580 4.120 0.000 0.000 0.306 142 V C 1.492 177.563 176.094 -0.039 0.000 1.088 142 V CA 0.329 62.624 62.300 -0.008 0.000 1.129 142 V CB 0.115 31.946 31.823 0.014 0.000 1.014 142 V HN 1.482 nan 8.190 nan 0.000 0.486 143 A N 2.272 125.059 122.820 -0.055 0.000 1.958 143 A HA -0.181 4.140 4.320 0.000 0.000 0.221 143 A C 1.426 178.982 177.584 -0.047 0.000 1.178 143 A CA 2.032 54.031 52.037 -0.063 0.000 0.642 143 A CB -0.843 18.127 19.000 -0.051 0.000 0.816 143 A HN 1.220 nan 8.150 nan 0.000 0.453 144 D N -0.979 119.403 120.400 -0.029 0.000 2.755 144 D HA 0.522 5.162 4.640 0.000 0.000 0.257 144 D C 0.303 176.594 176.300 -0.015 0.000 1.291 144 D CA 0.246 54.230 54.000 -0.027 0.000 0.836 144 D CB -0.645 40.143 40.800 -0.020 0.000 1.059 144 D HN 0.390 nan 8.370 nan 0.000 0.486 145 A N 0.432 123.247 122.820 -0.008 0.000 2.366 145 A HA 0.123 4.443 4.320 0.000 0.000 0.250 145 A C 0.441 178.037 177.584 0.021 0.000 1.099 145 A CA -0.383 51.669 52.037 0.025 0.000 0.794 145 A CB -0.017 19.003 19.000 0.033 0.000 1.056 145 A HN 0.530 nan 8.150 nan 0.000 0.499 146 H N 0.785 119.843 119.070 -0.019 0.000 3.034 146 H HA 0.023 4.579 4.556 0.000 0.000 0.324 146 H C -1.651 173.648 175.328 -0.049 0.000 1.015 146 H CA -0.775 55.255 56.048 -0.030 0.000 1.429 146 H CB 0.746 30.491 29.762 -0.027 0.000 1.429 146 H HN 0.219 nan 8.280 nan 0.000 0.585 147 P HA -0.155 nan 4.420 nan 0.000 0.218 147 P C 1.532 178.782 177.300 -0.083 0.000 1.146 147 P CA 1.127 64.082 63.100 -0.241 0.000 0.820 147 P CB 0.173 31.681 31.700 -0.320 0.000 0.778 148 L N -2.396 118.896 121.223 0.115 0.000 2.418 148 L HA -0.020 4.320 4.340 0.000 0.000 0.218 148 L C 2.116 178.950 176.870 -0.060 0.000 1.125 148 L CA 0.349 55.231 54.840 0.070 0.000 0.835 148 L CB -0.431 41.708 42.059 0.133 0.000 0.953 148 L HN 0.006 nan 8.230 nan 0.000 0.454 149 L N -0.075 121.141 121.223 -0.012 0.000 2.127 149 L HA -0.050 4.290 4.340 0.000 0.000 0.203 149 L C 2.255 179.049 176.870 -0.127 0.000 1.080 149 L CA 1.388 56.162 54.840 -0.110 0.000 0.768 149 L CB -0.132 41.926 42.059 -0.001 0.000 0.924 149 L HN 0.039 nan 8.230 nan 0.000 0.444 150 I N 0.511 121.035 120.570 -0.076 0.000 2.113 150 I HA -0.307 3.863 4.170 0.000 0.000 0.242 150 I C -0.437 175.621 176.117 -0.099 0.000 1.057 150 I CA 1.790 63.043 61.300 -0.079 0.000 1.314 150 I CB -1.548 36.406 38.000 -0.076 0.000 1.022 150 I HN 0.300 nan 8.210 nan 0.000 0.408 151 P HA -0.068 nan 4.420 nan 0.000 0.230 151 P C 1.129 178.343 177.300 -0.144 0.000 1.158 151 P CA 1.136 64.168 63.100 -0.114 0.000 0.769 151 P CB -0.030 31.602 31.700 -0.113 0.000 0.807 152 R N -0.613 119.742 120.500 -0.241 0.000 2.173 152 R HA 0.285 4.625 4.340 0.000 0.000 0.208 152 R C 1.054 177.303 176.300 -0.084 0.000 1.035 152 R CA 0.092 55.974 56.100 -0.363 0.000 1.004 152 R CB -0.232 29.427 30.300 -1.068 0.000 0.917 152 R HN 0.098 nan 8.270 nan 0.000 0.462 153 A N 1.449 124.265 122.820 -0.007 0.000 2.351 153 A HA 0.059 4.379 4.320 0.000 0.000 0.257 153 A C 0.245 177.900 177.584 0.118 0.000 1.087 153 A CA -0.433 51.680 52.037 0.128 0.000 0.798 153 A CB 0.416 19.476 19.000 0.101 0.000 1.033 153 A HN 0.050 nan 8.150 nan 0.000 0.488 154 D N -0.862 119.634 120.400 0.161 0.000 2.144 154 D HA -0.045 4.595 4.640 0.000 0.000 0.200 154 D C -0.260 176.159 176.300 0.199 0.000 0.978 154 D CA 2.012 56.104 54.000 0.154 0.000 0.833 154 D CB 0.014 40.903 40.800 0.148 0.000 0.961 154 D HN 0.543 nan 8.370 nan 0.000 0.470 155 Y N 0.210 120.541 120.300 0.051 0.000 2.421 155 Y HA 0.379 4.929 4.550 -0.000 0.000 0.339 155 Y C -1.325 174.591 175.900 0.027 0.000 0.996 155 Y CA -0.945 57.175 58.100 0.033 0.000 1.046 155 Y CB 1.630 40.107 38.460 0.028 0.000 1.226 155 Y HN -0.397 nan 8.280 nan 0.000 0.445 156 V N 5.509 125.056 119.914 -0.611 0.000 2.384 156 V HA 0.343 4.463 4.120 0.000 0.000 0.287 156 V C 0.071 175.646 176.094 -0.865 0.000 1.020 156 V CA -0.603 61.394 62.300 -0.505 0.000 0.850 156 V CB 1.500 33.155 31.823 -0.280 0.000 0.987 156 V HN 0.899 nan 8.190 nan 0.000 0.436 157 T N 2.558 116.814 114.554 -0.496 0.000 2.900 157 T HA 0.236 4.586 4.350 0.000 0.000 0.307 157 T C 0.999 175.566 174.700 -0.222 0.000 1.065 157 T CA -0.254 61.651 62.100 -0.325 0.000 1.105 157 T CB 1.045 69.857 68.868 -0.093 0.000 0.979 157 T HN 0.503 nan 8.240 nan 0.000 0.544 158 R N 0.475 120.899 120.500 -0.126 0.000 2.119 158 R HA 0.277 4.617 4.340 0.000 0.000 0.222 158 R C 0.548 176.838 176.300 -0.015 0.000 1.088 158 R CA 0.589 56.667 56.100 -0.036 0.000 0.984 158 R CB -0.172 30.172 30.300 0.074 0.000 0.884 158 R HN 0.610 nan 8.270 nan 0.000 0.447 159 I N 0.808 121.358 120.570 -0.033 0.000 2.396 159 I HA 0.306 4.476 4.170 0.000 0.000 0.292 159 I C 0.607 176.716 176.117 -0.013 0.000 0.999 159 I CA -1.391 59.908 61.300 -0.002 0.000 1.310 159 I CB 0.841 38.847 38.000 0.011 0.000 1.404 159 I HN 0.052 nan 8.210 nan 0.000 0.496 160 A N 4.425 127.247 122.820 0.002 0.000 2.346 160 A HA 0.567 4.887 4.320 0.000 0.000 0.252 160 A C 0.786 178.375 177.584 0.009 0.000 1.089 160 A CA -0.075 51.963 52.037 0.000 0.000 0.797 160 A CB -0.111 18.891 19.000 0.003 0.000 1.047 160 A HN 0.897 nan 8.150 nan 0.000 0.494 161 G N -1.204 107.602 108.800 0.011 0.000 2.380 161 G HA2 0.495 4.455 3.960 0.000 0.000 0.242 161 G HA3 0.495 4.455 3.960 0.000 0.000 0.242 161 G C 1.209 176.122 174.900 0.022 0.000 1.298 161 G CA 0.512 45.624 45.100 0.020 0.000 0.878 161 G HN 2.304 nan 8.290 nan 0.000 0.542 162 G N 1.893 110.712 108.800 0.032 0.000 2.189 162 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 162 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 162 G C 1.198 176.123 174.900 0.041 0.000 0.975 162 G CA 0.595 45.715 45.100 0.033 0.000 0.644 162 G HN 0.730 nan 8.290 nan 0.000 0.537 163 R N -0.302 120.223 120.500 0.041 0.000 2.476 163 R HA 0.413 4.753 4.340 0.000 0.000 0.276 163 R C 1.549 177.883 176.300 0.058 0.000 0.941 163 R CA 0.813 56.940 56.100 0.045 0.000 1.088 163 R CB 0.815 31.137 30.300 0.036 0.000 1.216 163 R HN 1.298 nan 8.270 nan 0.000 0.533 164 G N 0.308 109.144 108.800 0.060 0.000 2.155 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.130 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.130 164 G C 0.820 175.739 174.900 0.031 0.000 1.027 164 G CA 0.076 45.218 45.100 0.070 0.000 0.705 164 G HN 0.291 nan 8.290 nan 0.000 0.496 165 A N -0.196 122.633 122.820 0.015 0.000 1.933 165 A HA 0.279 4.599 4.320 0.000 0.000 0.218 165 A C 2.519 180.099 177.584 -0.006 0.000 1.175 165 A CA 2.527 54.554 52.037 -0.016 0.000 0.628 165 A CB -0.353 18.648 19.000 0.002 0.000 0.814 165 A HN 1.043 nan 8.150 nan 0.000 0.444 166 V N 0.050 119.980 119.914 0.027 0.000 2.358 166 V HA -0.214 3.906 4.120 0.000 0.000 0.246 166 V C 2.660 178.779 176.094 0.041 0.000 1.047 166 V CA 2.264 64.586 62.300 0.037 0.000 1.035 166 V CB -0.780 31.075 31.823 0.054 0.000 0.658 166 V HN 0.656 nan 8.190 nan 0.000 0.452 167 R N 0.935 121.473 120.500 0.062 0.000 2.091 167 R HA -0.220 4.120 4.340 0.000 0.000 0.238 167 R C 2.198 178.541 176.300 0.072 0.000 1.136 167 R CA 2.285 58.446 56.100 0.101 0.000 0.959 167 R CB -0.707 29.678 30.300 0.142 0.000 0.856 167 R HN 0.658 nan 8.270 nan 0.000 0.437 168 E N -0.658 119.497 120.200 -0.075 0.000 2.058 168 E HA -0.169 4.181 4.350 0.000 0.000 0.194 168 E C 1.730 178.241 176.600 -0.147 0.000 0.997 168 E CA 1.860 58.028 56.400 -0.386 0.000 0.801 168 E CB 0.016 29.297 29.700 -0.698 0.000 0.746 168 E HN 0.239 nan 8.360 nan 0.000 0.450 169 V N 0.459 120.340 119.914 -0.054 0.000 2.358 169 V HA -0.319 3.801 4.120 0.000 0.000 0.246 169 V C 2.589 178.680 176.094 -0.004 0.000 1.047 169 V CA 1.613 63.900 62.300 -0.021 0.000 1.035 169 V CB -0.532 31.305 31.823 0.023 0.000 0.658 169 V HN 0.543 nan 8.190 nan 0.000 0.452 170 C N 0.284 119.601 119.300 0.028 0.000 2.413 170 C HA -0.193 4.267 4.460 0.000 0.000 0.276 170 C C 2.578 177.605 174.990 0.062 0.000 1.236 170 C CA 1.153 60.200 59.018 0.047 0.000 1.735 170 C CB -1.110 26.673 27.740 0.071 0.000 2.031 170 C HN 0.607 nan 8.230 nan 0.000 0.474 171 D N 0.454 120.915 120.400 0.102 0.000 2.123 171 D HA -0.128 4.512 4.640 0.000 0.000 0.196 171 D C 1.889 178.238 176.300 0.082 0.000 0.992 171 D CA 1.008 55.089 54.000 0.136 0.000 0.833 171 D CB -0.645 40.318 40.800 0.271 0.000 0.954 171 D HN 0.368 nan 8.370 nan 0.000 0.455 172 L N 0.705 121.946 121.223 0.031 0.000 2.017 172 L HA -0.128 4.212 4.340 0.000 0.000 0.208 172 L C 2.229 179.076 176.870 -0.038 0.000 1.073 172 L CA 1.436 56.250 54.840 -0.044 0.000 0.745 172 L CB -0.577 41.368 42.059 -0.190 0.000 0.894 172 L HN 0.015 nan 8.230 nan 0.000 0.432 173 L N -1.294 119.913 121.223 -0.026 0.000 2.046 173 L HA -0.243 4.097 4.340 0.000 0.000 0.208 173 L C 2.540 179.411 176.870 0.002 0.000 1.077 173 L CA 1.346 56.178 54.840 -0.013 0.000 0.747 173 L CB -0.673 41.384 42.059 -0.003 0.000 0.896 173 L HN 0.325 nan 8.230 nan 0.000 0.432 174 L N -0.758 120.475 121.223 0.017 0.000 2.056 174 L HA -0.213 4.127 4.340 0.000 0.000 0.207 174 L C 2.553 179.436 176.870 0.022 0.000 1.078 174 L CA 0.690 55.544 54.840 0.024 0.000 0.749 174 L CB -0.454 41.630 42.059 0.041 0.000 0.901 174 L HN 0.215 nan 8.230 nan 0.000 0.433 175 L N 0.353 121.591 121.223 0.025 0.000 2.012 175 L HA -0.171 4.169 4.340 0.000 0.000 0.210 175 L C 2.595 179.470 176.870 0.009 0.000 1.073 175 L CA 2.076 56.928 54.840 0.020 0.000 0.748 175 L CB -0.705 41.370 42.059 0.026 0.000 0.891 175 L HN 0.153 nan 8.230 nan 0.000 0.431 176 A N -1.350 121.470 122.820 -0.001 0.000 1.972 176 A HA -0.209 4.111 4.320 0.000 0.000 0.219 176 A C 2.103 179.687 177.584 0.000 0.000 1.169 176 A CA 1.722 53.755 52.037 -0.006 0.000 0.635 176 A CB -0.471 18.518 19.000 -0.018 0.000 0.810 176 A HN 0.699 nan 8.150 nan 0.000 0.446 177 Q N -1.635 118.166 119.800 0.003 0.000 2.280 177 Q HA 0.308 4.648 4.340 0.000 0.000 0.201 177 Q C 0.811 176.815 176.000 0.007 0.000 0.890 177 Q CA 0.236 56.041 55.803 0.005 0.000 0.947 177 Q CB 0.343 29.084 28.738 0.005 0.000 1.081 177 Q HN 0.814 nan 8.270 nan 0.000 0.502 178 G N 1.853 110.658 108.800 0.009 0.000 2.198 178 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 178 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 178 G C 0.427 175.334 174.900 0.012 0.000 1.042 178 G CA 0.553 45.659 45.100 0.010 0.000 0.791 178 G HN 0.339 nan 8.290 nan 0.000 0.502 179 K N -1.178 119.231 120.400 0.015 0.000 2.402 179 K HA 0.367 4.687 4.320 0.000 0.000 0.204 179 K C 2.024 178.639 176.600 0.025 0.000 1.056 179 K CA -0.128 56.169 56.287 0.016 0.000 1.069 179 K CB 0.417 32.925 32.500 0.013 0.000 0.888 179 K HN 0.232 nan 8.250 nan 0.000 0.546 180 L N 1.993 123.234 121.223 0.031 0.000 2.027 180 L HA -0.148 4.192 4.340 0.000 0.000 0.206 180 L C 1.349 178.247 176.870 0.047 0.000 1.074 180 L CA 2.061 56.928 54.840 0.045 0.000 0.745 180 L CB -0.188 41.898 42.059 0.045 0.000 0.898 180 L HN 0.087 nan 8.230 nan 0.000 0.433 181 D N -0.315 120.105 120.400 0.034 0.000 2.104 181 D HA -0.164 4.476 4.640 0.000 0.000 0.194 181 D C 1.845 178.166 176.300 0.035 0.000 0.994 181 D CA 1.280 55.299 54.000 0.031 0.000 0.830 181 D CB -0.119 40.694 40.800 0.021 0.000 0.959 181 D HN 0.383 nan 8.370 nan 0.000 0.452 182 E N 0.297 120.514 120.200 0.028 0.000 2.489 182 E HA 0.194 4.544 4.350 0.000 0.000 0.193 182 E C 0.333 176.947 176.600 0.023 0.000 1.057 182 E CA -0.115 56.298 56.400 0.023 0.000 0.866 182 E CB -0.100 29.608 29.700 0.014 0.000 0.916 182 E HN 0.141 nan 8.360 nan 0.000 0.500 183 A N 1.730 124.570 122.820 0.034 0.000 2.498 183 A HA 0.182 4.502 4.320 0.000 0.000 0.239 183 A C 0.327 177.921 177.584 0.017 0.000 1.068 183 A CA 0.194 52.245 52.037 0.023 0.000 0.766 183 A CB 0.404 19.433 19.000 0.048 0.000 1.003 183 A HN -0.176 nan 8.150 nan 0.000 0.497 184 K N 1.067 121.436 120.400 -0.053 0.000 2.397 184 K HA 0.667 4.987 4.320 0.000 0.000 0.253 184 K C -0.039 176.378 176.600 -0.304 0.000 0.932 184 K CA -0.106 56.119 56.287 -0.103 0.000 0.795 184 K CB 2.182 34.646 32.500 -0.060 0.000 1.159 184 K HN 0.962 nan 8.250 nan 0.000 0.424 185 G N 1.233 109.680 108.800 -0.588 0.000 2.766 185 G HA2 0.561 4.521 3.960 0.000 0.000 0.288 185 G HA3 0.561 4.521 3.960 0.000 0.000 0.288 185 G C -1.524 173.065 174.900 -0.518 0.000 1.408 185 G CA -0.517 44.027 45.100 -0.926 0.000 0.852 185 G HN 0.329 nan 8.290 nan 0.000 0.487 186 Q N -0.195 119.427 119.800 -0.296 0.000 2.330 186 Q HA 0.532 4.872 4.340 0.000 0.000 0.269 186 Q C -0.239 175.856 176.000 0.157 0.000 1.022 186 Q CA -0.477 55.327 55.803 0.001 0.000 0.796 186 Q CB 2.171 30.897 28.738 -0.019 0.000 1.271 186 Q HN 0.409 nan 8.270 nan 0.000 0.450 187 S N 3.811 119.682 115.700 0.284 0.000 3.900 187 S HA 0.318 4.788 4.470 0.000 0.000 0.248 187 S C -0.164 174.508 174.600 0.120 0.000 1.310 187 S CA -0.221 58.122 58.200 0.237 0.000 0.915 187 S CB -1.025 62.271 63.200 0.161 0.000 1.588 187 S HN 0.526 nan 8.310 nan 0.000 0.472 188 I N 0.000 120.627 120.570 0.096 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.331 61.300 0.051 0.000 1.566 188 I CB 0.000 38.013 38.000 0.022 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494