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 2r8z_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 0.000 176.885 176.870 0.025 0.000 1.165 8 L CA 0.000 54.850 54.840 0.018 0.000 0.813 8 L CB 0.000 42.064 42.059 0.009 0.000 0.961 9 A N 1.442 124.275 122.820 0.023 0.000 2.362 9 A HA 0.864 5.184 4.320 0.000 0.000 0.276 9 A C 0.602 178.206 177.584 0.033 0.000 1.153 9 A CA 0.329 52.382 52.037 0.028 0.000 0.813 9 A CB 0.258 19.269 19.000 0.018 0.000 1.081 9 A HN 2.567 nan 8.150 nan 0.000 0.507 10 T N -1.479 113.107 114.554 0.052 0.000 2.916 10 T HA 0.343 4.693 4.350 0.000 0.000 0.292 10 T C 0.971 175.694 174.700 0.038 0.000 1.064 10 T CA -0.052 62.091 62.100 0.071 0.000 1.011 10 T CB 0.728 69.681 68.868 0.141 0.000 1.152 10 T HN 1.346 nan 8.240 nan 0.000 0.510 11 C N -0.100 119.179 119.300 -0.035 0.000 2.491 11 C HA 0.217 4.677 4.460 0.000 0.000 0.277 11 C C 1.463 176.266 174.990 -0.312 0.000 1.455 11 C CA -0.233 58.664 59.018 -0.201 0.000 1.758 11 C CB -2.375 25.178 27.740 -0.311 0.000 1.745 11 C HN 0.817 nan 8.230 nan 0.000 0.558 12 Y N 1.897 122.230 120.300 0.055 0.000 2.458 12 Y HA 0.481 5.031 4.550 0.000 0.000 0.256 12 Y C 1.550 177.495 175.900 0.074 0.000 1.159 12 Y CA 0.665 58.808 58.100 0.072 0.000 1.261 12 Y CB -0.125 38.401 38.460 0.109 0.000 1.119 12 Y HN 0.618 nan 8.280 nan 0.000 0.524 13 G N 0.025 108.926 108.800 0.169 0.000 2.440 13 G HA2 -0.063 3.898 3.960 0.000 0.000 0.684 13 G HA3 -0.063 3.898 3.960 0.000 0.000 0.684 13 G C -3.185 171.793 174.900 0.130 0.000 1.309 13 G CA -1.632 43.546 45.100 0.129 0.000 0.931 13 G HN -0.194 nan 8.290 nan 0.000 0.612 14 P HA 0.412 nan 4.420 nan 0.000 0.266 14 P C 0.377 177.745 177.300 0.112 0.000 1.195 14 P CA 0.008 63.159 63.100 0.084 0.000 0.768 14 P CB 1.157 32.895 31.700 0.064 0.000 0.838 15 V N 0.093 120.057 119.914 0.082 0.000 2.960 15 V HA 0.740 4.860 4.120 0.000 0.000 0.315 15 V C 0.031 176.156 176.094 0.052 0.000 1.087 15 V CA -1.007 61.340 62.300 0.078 0.000 0.982 15 V CB 1.701 33.510 31.823 -0.024 0.000 1.039 15 V HN 0.580 nan 8.190 nan 0.000 0.437 16 S N 2.199 117.934 115.700 0.060 0.000 2.593 16 S HA 0.569 5.039 4.470 0.000 0.000 0.269 16 S C 1.350 175.964 174.600 0.023 0.000 1.334 16 S CA 0.036 58.263 58.200 0.044 0.000 1.015 16 S CB 1.223 64.456 63.200 0.055 0.000 0.912 16 S HN 1.929 nan 8.310 nan 0.000 0.541 17 A N 0.988 123.821 122.820 0.021 0.000 1.972 17 A HA -0.107 4.214 4.320 0.000 0.000 0.219 17 A C 1.775 179.367 177.584 0.012 0.000 1.169 17 A CA 1.937 53.982 52.037 0.013 0.000 0.635 17 A CB -1.229 17.779 19.000 0.014 0.000 0.810 17 A HN 0.974 nan 8.150 nan 0.000 0.446 18 D N -0.717 119.695 120.400 0.020 0.000 2.117 18 D HA -0.104 4.537 4.640 0.000 0.000 0.198 18 D C 1.796 178.107 176.300 0.018 0.000 0.982 18 D CA 1.402 55.415 54.000 0.023 0.000 0.828 18 D CB -0.028 40.792 40.800 0.033 0.000 0.967 18 D HN 0.138 nan 8.370 nan 0.000 0.464 19 V N 0.254 120.178 119.914 0.017 0.000 2.358 19 V HA -0.221 3.900 4.120 0.000 0.000 0.246 19 V C 2.384 178.450 176.094 -0.046 0.000 1.047 19 V CA 1.633 63.929 62.300 -0.008 0.000 1.035 19 V CB -0.450 31.363 31.823 -0.018 0.000 0.658 19 V HN 0.278 nan 8.190 nan 0.000 0.452 20 M N 0.519 120.094 119.600 -0.042 0.000 2.117 20 M HA -0.074 4.406 4.480 0.000 0.000 0.262 20 M C 2.078 178.366 176.300 -0.022 0.000 1.065 20 M CA 2.132 57.407 55.300 -0.041 0.000 1.114 20 M CB -0.679 31.905 32.600 -0.027 0.000 1.361 20 M HN 0.274 nan 8.290 nan 0.000 0.408 21 A N -0.345 122.470 122.820 -0.008 0.000 1.902 21 A HA -0.212 4.109 4.320 0.000 0.000 0.217 21 A C 2.163 179.748 177.584 0.001 0.000 1.181 21 A CA 2.004 54.041 52.037 -0.001 0.000 0.623 21 A CB -0.648 18.355 19.000 0.006 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.443 22 K N -0.375 120.026 120.400 0.002 0.000 2.057 22 K HA -0.058 4.262 4.320 0.000 0.000 0.207 22 K C 2.281 178.881 176.600 0.001 0.000 1.049 22 K CA 1.175 57.467 56.287 0.009 0.000 0.931 22 K CB -0.324 32.187 32.500 0.019 0.000 0.714 22 K HN 0.438 nan 8.250 nan 0.000 0.440 23 A N 1.461 124.271 122.820 -0.017 0.000 1.972 23 A HA -0.194 4.126 4.320 0.000 0.000 0.219 23 A C 2.052 179.628 177.584 -0.013 0.000 1.169 23 A CA 1.309 53.331 52.037 -0.024 0.000 0.635 23 A CB -0.338 18.628 19.000 -0.058 0.000 0.810 23 A HN 0.264 nan 8.150 nan 0.000 0.446 24 E N 0.412 120.606 120.200 -0.010 0.000 2.204 24 E HA -0.171 4.179 4.350 0.000 0.000 0.195 24 E C 1.125 177.725 176.600 -0.000 0.000 0.990 24 E CA 0.966 57.364 56.400 -0.005 0.000 0.821 24 E CB -0.243 29.455 29.700 -0.003 0.000 0.750 24 E HN 0.668 nan 8.360 nan 0.000 0.477 25 N N 0.220 118.922 118.700 0.003 0.000 2.336 25 N HA 0.006 4.747 4.740 0.000 0.000 0.189 25 N C -0.021 175.494 175.510 0.008 0.000 1.113 25 N CA -0.126 52.927 53.050 0.006 0.000 0.858 25 N CB 0.523 39.014 38.487 0.008 0.000 0.970 25 N HN 0.071 nan 8.380 nan 0.000 0.471 26 I N 1.881 122.457 120.570 0.009 0.000 2.505 26 I HA 0.017 4.187 4.170 0.000 0.000 0.287 26 I C 1.480 177.602 176.117 0.009 0.000 1.104 26 I CA 0.454 61.762 61.300 0.014 0.000 1.387 26 I CB 0.691 38.701 38.000 0.016 0.000 1.404 26 I HN -0.040 nan 8.210 nan 0.000 0.528 27 R N 4.538 125.043 120.500 0.009 0.000 2.335 27 R HA 0.279 4.619 4.340 0.000 0.000 0.210 27 R C -0.289 176.012 176.300 0.001 0.000 0.892 27 R CA -0.091 56.010 56.100 0.002 0.000 1.048 27 R CB 0.506 30.804 30.300 -0.004 0.000 1.067 27 R HN 0.434 nan 8.270 nan 0.000 0.524 28 L N 0.914 122.143 121.223 0.009 0.000 2.470 28 L HA 0.453 4.794 4.340 0.000 0.000 0.268 28 L C -1.742 175.146 176.870 0.030 0.000 0.964 28 L CA -0.997 53.849 54.840 0.010 0.000 0.839 28 L CB 1.965 44.023 42.059 -0.003 0.000 1.276 28 L HN -0.159 nan 8.230 nan 0.000 0.403 29 L N 6.325 127.560 121.223 0.021 0.000 2.298 29 L HA 0.663 5.004 4.340 0.000 0.000 0.284 29 L C -1.154 175.714 176.870 -0.004 0.000 1.013 29 L CA -0.039 54.808 54.840 0.013 0.000 0.824 29 L CB 1.074 43.135 42.059 0.003 0.000 1.221 29 L HN 0.575 nan 8.230 nan 0.000 0.418 30 I N 6.070 126.620 120.570 -0.034 0.000 2.377 30 I HA 0.420 4.590 4.170 0.000 0.000 0.293 30 I C -0.734 175.151 176.117 -0.386 0.000 0.987 30 I CA -0.589 60.645 61.300 -0.111 0.000 1.185 30 I CB 1.507 39.524 38.000 0.028 0.000 1.341 30 I HN 0.474 nan 8.210 nan 0.000 0.455 31 L N 4.573 125.616 121.223 -0.300 0.000 2.365 31 L HA 0.466 4.807 4.340 0.000 0.000 0.273 31 L C -0.452 176.272 176.870 -0.244 0.000 1.000 31 L CA -0.839 53.819 54.840 -0.304 0.000 0.819 31 L CB 1.937 43.934 42.059 -0.104 0.000 1.284 31 L HN 0.484 nan 8.230 nan 0.000 0.418 32 D N 0.922 121.182 120.400 -0.233 0.000 2.357 32 D HA 0.202 4.842 4.640 0.000 0.000 0.242 32 D C 0.408 176.730 176.300 0.037 0.000 1.153 32 D CA -0.151 53.841 54.000 -0.015 0.000 0.918 32 D CB 1.925 42.765 40.800 0.067 0.000 1.181 32 D HN 0.182 nan 8.370 nan 0.000 0.435 33 V N 1.297 121.260 119.914 0.083 0.000 2.484 33 V HA 0.017 4.137 4.120 0.000 0.000 0.236 33 V C 0.359 176.496 176.094 0.073 0.000 1.062 33 V CA 0.675 63.046 62.300 0.118 0.000 1.081 33 V CB -0.274 31.649 31.823 0.167 0.000 0.751 33 V HN 0.579 nan 8.190 nan 0.000 0.484 34 D N 0.879 121.309 120.400 0.051 0.000 2.358 34 D HA 0.371 5.011 4.640 0.000 0.000 0.258 34 D C 1.087 177.399 176.300 0.020 0.000 1.223 34 D CA 1.286 55.294 54.000 0.014 0.000 0.886 34 D CB 1.037 41.843 40.800 0.010 0.000 1.120 34 D HN 0.536 nan 8.370 nan 0.000 0.482 35 G N 1.349 110.151 108.800 0.004 0.000 2.175 35 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 35 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 35 G C 0.790 175.705 174.900 0.025 0.000 0.982 35 G CA 0.296 45.404 45.100 0.014 0.000 0.641 35 G HN 0.476 nan 8.290 nan 0.000 0.527 36 V N -0.235 119.698 119.914 0.033 0.000 3.134 36 V HA 0.336 4.457 4.120 0.000 0.000 0.222 36 V C 2.327 178.452 176.094 0.052 0.000 1.247 36 V CA 1.144 63.467 62.300 0.038 0.000 1.281 36 V CB -0.180 31.663 31.823 0.034 0.000 1.169 36 V HN 0.185 nan 8.190 nan 0.000 0.512 37 L N 1.275 122.547 121.223 0.081 0.000 2.492 37 L HA 0.157 4.497 4.340 0.000 0.000 0.223 37 L C 0.973 177.893 176.870 0.082 0.000 1.132 37 L CA 0.751 55.681 54.840 0.149 0.000 0.850 37 L CB 0.007 42.241 42.059 0.292 0.000 0.966 37 L HN 0.523 nan 8.230 nan 0.000 0.454 38 S N -2.587 113.107 115.700 -0.010 0.000 2.704 38 S HA 0.222 4.692 4.470 0.000 0.000 0.296 38 S C 0.140 174.719 174.600 -0.034 0.000 1.138 38 S CA -0.538 57.612 58.200 -0.083 0.000 0.875 38 S CB 1.541 64.623 63.200 -0.197 0.000 1.151 38 S HN 0.173 nan 8.310 nan 0.000 0.500 39 D N -0.674 119.706 120.400 -0.032 0.000 2.324 39 D HA 0.207 4.847 4.640 0.000 0.000 0.235 39 D C 1.348 177.628 176.300 -0.033 0.000 1.095 39 D CA 0.699 54.688 54.000 -0.018 0.000 0.871 39 D CB -0.669 40.128 40.800 -0.004 0.000 0.906 39 D HN 1.433 nan 8.370 nan 0.000 0.522 40 G N -0.054 108.717 108.800 -0.047 0.000 2.175 40 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 40 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 40 G C 0.065 174.911 174.900 -0.089 0.000 0.982 40 G CA 0.176 45.246 45.100 -0.050 0.000 0.641 40 G HN 0.400 nan 8.290 nan 0.000 0.527 41 L N 1.132 122.275 121.223 -0.132 0.000 2.375 41 L HA 0.619 4.960 4.340 0.000 0.000 0.271 41 L C 0.361 177.065 176.870 -0.277 0.000 1.107 41 L CA -0.931 53.757 54.840 -0.254 0.000 0.806 41 L CB 1.071 42.894 42.059 -0.393 0.000 1.146 41 L HN -0.036 nan 8.230 nan 0.000 0.447 42 I N 2.295 122.670 120.570 -0.325 0.000 2.436 42 I HA 0.286 4.456 4.170 0.000 0.000 0.289 42 I C -0.694 175.236 176.117 -0.312 0.000 1.010 42 I CA -0.581 60.593 61.300 -0.209 0.000 1.098 42 I CB 1.495 39.436 38.000 -0.098 0.000 1.266 42 I HN 0.364 nan 8.210 nan 0.000 0.434 43 Y N 6.055 126.339 120.300 -0.027 0.000 2.328 43 Y HA 0.590 5.140 4.550 0.001 0.000 0.337 43 Y C 0.310 176.205 175.900 -0.009 0.000 1.008 43 Y CA -0.480 57.610 58.100 -0.017 0.000 1.129 43 Y CB 1.479 39.929 38.460 -0.018 0.000 1.185 43 Y HN 0.385 nan 8.280 nan 0.000 0.476 44 M N 2.700 122.367 119.600 0.111 0.000 2.395 44 M HA 0.607 5.087 4.480 0.000 0.000 0.307 44 M C 0.096 176.434 176.300 0.063 0.000 1.091 44 M CA -0.569 54.771 55.300 0.067 0.000 0.919 44 M CB 2.393 35.011 32.600 0.029 0.000 1.662 44 M HN 0.842 nan 8.290 nan 0.000 0.440 45 G N 0.606 109.436 108.800 0.051 0.000 2.568 45 G HA2 0.343 4.304 3.960 0.000 0.000 0.313 45 G HA3 0.343 4.304 3.960 0.000 0.000 0.313 45 G C 0.117 175.034 174.900 0.028 0.000 1.227 45 G CA -0.556 44.568 45.100 0.040 0.000 0.979 45 G HN 0.714 nan 8.290 nan 0.000 0.486 46 N N 0.101 118.814 118.700 0.023 0.000 2.459 46 N HA -0.065 4.675 4.740 0.000 0.000 0.181 46 N C 0.917 176.437 175.510 0.016 0.000 1.046 46 N CA 0.455 53.516 53.050 0.018 0.000 0.904 46 N CB 0.222 38.718 38.487 0.015 0.000 0.964 46 N HN 0.407 nan 8.380 nan 0.000 0.444 47 N N 0.009 118.719 118.700 0.017 0.000 2.320 47 N HA 0.128 4.868 4.740 0.000 0.000 0.237 47 N C 0.702 176.222 175.510 0.017 0.000 1.129 47 N CA 0.251 53.310 53.050 0.015 0.000 0.854 47 N CB 0.736 39.231 38.487 0.013 0.000 1.083 47 N HN 0.179 nan 8.380 nan 0.000 0.504 48 G N 1.115 109.926 108.800 0.020 0.000 2.155 48 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 48 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 48 G C -0.143 174.773 174.900 0.027 0.000 0.983 48 G CA 0.142 45.255 45.100 0.022 0.000 0.676 48 G HN 0.402 nan 8.290 nan 0.000 0.528 49 E N 0.392 120.609 120.200 0.029 0.000 2.415 49 E HA 0.506 4.856 4.350 0.000 0.000 0.262 49 E C 0.390 177.018 176.600 0.047 0.000 1.038 49 E CA 0.329 56.749 56.400 0.034 0.000 0.921 49 E CB 0.851 30.570 29.700 0.031 0.000 0.950 49 E HN 0.503 nan 8.360 nan 0.000 0.438 50 E N 2.352 122.584 120.200 0.052 0.000 2.275 50 E HA 0.389 4.739 4.350 0.000 0.000 0.270 50 E C -1.458 175.190 176.600 0.080 0.000 0.882 50 E CA -0.530 55.912 56.400 0.070 0.000 0.758 50 E CB 0.869 30.605 29.700 0.060 0.000 1.195 50 E HN 0.386 nan 8.360 nan 0.000 0.419 51 L N 3.120 124.416 121.223 0.121 0.000 2.341 51 L HA 0.653 4.993 4.340 0.000 0.000 0.267 51 L C -0.352 176.620 176.870 0.171 0.000 1.009 51 L CA -0.902 54.002 54.840 0.108 0.000 0.819 51 L CB 2.117 44.181 42.059 0.008 0.000 1.323 51 L HN 0.397 nan 8.230 nan 0.000 0.425 52 K N 1.000 121.443 120.400 0.073 0.000 2.502 52 K HA 0.798 5.119 4.320 0.000 0.000 0.257 52 K C -1.611 174.870 176.600 -0.197 0.000 0.938 52 K CA -0.625 55.634 56.287 -0.047 0.000 0.819 52 K CB 2.476 34.853 32.500 -0.206 0.000 1.333 52 K HN 0.697 nan 8.250 nan 0.000 0.434 53 A N 3.685 126.368 122.820 -0.228 0.000 2.288 53 A HA 0.668 4.988 4.320 0.000 0.000 0.320 53 A C -1.236 176.135 177.584 -0.356 0.000 1.217 53 A CA -0.530 51.397 52.037 -0.183 0.000 0.840 53 A CB 0.036 19.021 19.000 -0.025 0.000 1.179 53 A HN 0.534 nan 8.150 nan 0.000 0.504 54 F N 0.788 120.767 119.950 0.048 0.000 2.497 54 F HA 0.449 4.977 4.527 0.001 0.000 0.331 54 F C 0.611 176.435 175.800 0.040 0.000 1.060 54 F CA -0.570 57.455 58.000 0.043 0.000 0.989 54 F CB 1.861 40.882 39.000 0.036 0.000 1.245 54 F HN 0.666 nan 8.300 nan 0.000 0.486 55 N N -0.108 118.739 118.700 0.245 0.000 2.408 55 N HA 0.346 5.086 4.740 0.000 0.000 0.280 55 N C 0.610 176.205 175.510 0.142 0.000 1.002 55 N CA -0.565 52.576 53.050 0.151 0.000 0.907 55 N CB 1.631 40.189 38.487 0.118 0.000 1.161 55 N HN 0.516 nan 8.380 nan 0.000 0.488 56 V N 2.178 122.159 119.914 0.113 0.000 2.626 56 V HA -0.056 4.064 4.120 0.000 0.000 0.252 56 V C 1.872 178.038 176.094 0.120 0.000 1.067 56 V CA 1.153 63.516 62.300 0.104 0.000 1.081 56 V CB -0.513 31.358 31.823 0.081 0.000 0.686 56 V HN 0.643 nan 8.190 nan 0.000 0.468 57 R N 0.368 120.934 120.500 0.109 0.000 2.115 57 R HA -0.080 4.261 4.340 0.000 0.000 0.230 57 R C 2.042 178.440 176.300 0.163 0.000 1.111 57 R CA 1.537 57.712 56.100 0.126 0.000 0.976 57 R CB -0.490 29.863 30.300 0.089 0.000 0.870 57 R HN 0.545 nan 8.270 nan 0.000 0.445 58 D N 0.150 120.630 120.400 0.133 0.000 2.097 58 D HA -0.106 4.534 4.640 0.000 0.000 0.195 58 D C 1.936 178.300 176.300 0.107 0.000 0.989 58 D CA 1.573 55.644 54.000 0.118 0.000 0.827 58 D CB -0.586 40.283 40.800 0.115 0.000 0.966 58 D HN 0.321 nan 8.370 nan 0.000 0.456 59 G N -0.172 108.690 108.800 0.103 0.000 2.476 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 59 G C 1.643 176.591 174.900 0.080 0.000 1.164 59 G CA 0.992 46.132 45.100 0.067 0.000 0.768 59 G HN 0.326 nan 8.290 nan 0.000 0.560 60 Y N 1.836 122.151 120.300 0.025 0.000 2.181 60 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 60 Y C 2.823 178.739 175.900 0.027 0.000 1.146 60 Y CA 1.772 59.886 58.100 0.025 0.000 1.164 60 Y CB -0.471 38.008 38.460 0.031 0.000 0.982 60 Y HN 0.140 nan 8.280 nan 0.000 0.515 61 G N 0.267 109.161 108.800 0.156 0.000 2.418 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 61 G C 1.700 176.591 174.900 -0.015 0.000 1.158 61 G CA 1.336 46.484 45.100 0.081 0.000 0.771 61 G HN 0.496 nan 8.290 nan 0.000 0.545 62 I N 0.092 120.657 120.570 -0.009 0.000 2.226 62 I HA -0.141 4.029 4.170 0.000 0.000 0.245 62 I C 2.981 179.057 176.117 -0.067 0.000 1.100 62 I CA 0.723 62.006 61.300 -0.027 0.000 1.374 62 I CB -0.102 37.888 38.000 -0.017 0.000 1.057 62 I HN -0.007 nan 8.210 nan 0.000 0.413 63 R N 0.221 120.654 120.500 -0.112 0.000 2.091 63 R HA -0.158 4.182 4.340 0.000 0.000 0.238 63 R C 2.361 178.554 176.300 -0.179 0.000 1.136 63 R CA 1.495 57.503 56.100 -0.152 0.000 0.959 63 R CB -1.477 28.701 30.300 -0.202 0.000 0.856 63 R HN 0.418 nan 8.270 nan 0.000 0.437 64 C N 0.176 119.328 119.300 -0.246 0.000 2.432 64 C HA -0.054 4.406 4.460 0.000 0.000 0.277 64 C C 2.902 177.839 174.990 -0.089 0.000 1.249 64 C CA 0.732 59.636 59.018 -0.191 0.000 1.725 64 C CB -1.149 26.478 27.740 -0.189 0.000 2.028 64 C HN 0.563 nan 8.230 nan 0.000 0.477 65 A N 0.338 123.121 122.820 -0.062 0.000 1.877 65 A HA -0.137 4.184 4.320 0.000 0.000 0.216 65 A C 2.094 179.661 177.584 -0.028 0.000 1.186 65 A CA 1.584 53.603 52.037 -0.030 0.000 0.620 65 A CB -0.709 18.282 19.000 -0.015 0.000 0.822 65 A HN 0.610 nan 8.150 nan 0.000 0.443 66 L N -1.074 120.128 121.223 -0.035 0.000 2.191 66 L HA -0.114 4.226 4.340 0.000 0.000 0.212 66 L C 2.528 179.382 176.870 -0.028 0.000 1.103 66 L CA 1.661 56.486 54.840 -0.024 0.000 0.769 66 L CB -0.305 41.737 42.059 -0.028 0.000 0.908 66 L HN 0.475 nan 8.230 nan 0.000 0.438 67 T N -2.529 111.999 114.554 -0.043 0.000 3.122 67 T HA 0.092 4.442 4.350 0.000 0.000 0.250 67 T C 0.979 175.661 174.700 -0.029 0.000 1.067 67 T CA 0.189 62.266 62.100 -0.038 0.000 0.966 67 T CB 0.038 68.874 68.868 -0.052 0.000 1.002 67 T HN 0.133 nan 8.240 nan 0.000 0.542 68 S N 1.413 117.098 115.700 -0.025 0.000 2.711 68 S HA 0.240 4.710 4.470 0.000 0.000 0.247 68 S C -0.039 174.555 174.600 -0.009 0.000 1.079 68 S CA -0.405 57.785 58.200 -0.016 0.000 1.050 68 S CB 0.162 63.353 63.200 -0.016 0.000 0.885 68 S HN 0.525 nan 8.310 nan 0.000 0.498 69 D N 1.346 121.742 120.400 -0.008 0.000 2.870 69 D HA -0.167 4.473 4.640 0.000 0.000 0.228 69 D C -0.687 175.612 176.300 -0.001 0.000 1.147 69 D CA 0.673 54.671 54.000 -0.003 0.000 0.757 69 D CB -1.408 39.390 40.800 -0.003 0.000 1.091 69 D HN 0.529 nan 8.370 nan 0.000 0.429 70 I N 0.766 121.335 120.570 -0.001 0.000 2.411 70 I HA 0.237 4.408 4.170 0.000 0.000 0.284 70 I C 0.517 176.638 176.117 0.007 0.000 1.012 70 I CA -1.017 60.283 61.300 0.001 0.000 1.119 70 I CB 1.605 39.605 38.000 0.000 0.000 1.261 70 I HN -0.114 nan 8.210 nan 0.000 0.448 71 E N 5.348 125.554 120.200 0.010 0.000 2.383 71 E HA 0.328 4.678 4.350 0.000 0.000 0.264 71 E C -1.176 175.440 176.600 0.027 0.000 1.050 71 E CA -0.047 56.368 56.400 0.025 0.000 0.896 71 E CB 1.142 30.845 29.700 0.005 0.000 0.982 71 E HN 0.301 nan 8.360 nan 0.000 0.424 72 V N 3.222 123.170 119.914 0.055 0.000 2.444 72 V HA 0.761 4.882 4.120 0.000 0.000 0.294 72 V C -0.179 175.970 176.094 0.092 0.000 1.022 72 V CA -0.458 61.871 62.300 0.047 0.000 0.850 72 V CB 1.123 32.961 31.823 0.024 0.000 0.992 72 V HN 0.811 nan 8.190 nan 0.000 0.426 73 A N 5.564 128.432 122.820 0.080 0.000 2.386 73 A HA 0.984 5.304 4.320 0.000 0.000 0.308 73 A C -0.995 176.651 177.584 0.104 0.000 1.128 73 A CA -0.705 51.417 52.037 0.142 0.000 0.789 73 A CB 1.474 20.576 19.000 0.171 0.000 1.325 73 A HN 0.732 nan 8.150 nan 0.000 0.437 74 I N 0.825 121.490 120.570 0.157 0.000 2.533 74 I HA 0.396 4.567 4.170 0.000 0.000 0.290 74 I C -1.201 175.053 176.117 0.228 0.000 1.056 74 I CA -0.213 61.163 61.300 0.126 0.000 1.057 74 I CB 1.959 40.013 38.000 0.090 0.000 1.240 74 I HN 0.469 nan 8.210 nan 0.000 0.423 75 I N 5.429 126.109 120.570 0.183 0.000 2.411 75 I HA 0.370 4.540 4.170 0.000 0.000 0.284 75 I C -0.592 175.629 176.117 0.174 0.000 1.012 75 I CA -0.292 61.142 61.300 0.223 0.000 1.119 75 I CB 1.813 39.942 38.000 0.214 0.000 1.261 75 I HN 0.474 nan 8.210 nan 0.000 0.448 76 T N 3.035 117.687 114.554 0.164 0.000 2.885 76 T HA 0.334 4.685 4.350 0.000 0.000 0.285 76 T C 1.075 175.841 174.700 0.111 0.000 1.019 76 T CA -0.612 61.565 62.100 0.128 0.000 1.010 76 T CB 2.073 71.012 68.868 0.118 0.000 1.022 76 T HN 0.737 nan 8.240 nan 0.000 0.466 77 G N 1.123 109.977 108.800 0.089 0.000 2.464 77 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 77 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 77 G C 0.700 175.636 174.900 0.060 0.000 1.138 77 G CA 0.100 45.241 45.100 0.068 0.000 0.793 77 G HN 0.481 nan 8.290 nan 0.000 0.539 78 R N -0.354 120.183 120.500 0.062 0.000 2.546 78 R HA 0.580 4.920 4.340 0.000 0.000 0.266 78 R C -0.556 175.782 176.300 0.063 0.000 1.086 78 R CA -0.433 55.700 56.100 0.054 0.000 1.160 78 R CB 0.872 31.201 30.300 0.048 0.000 1.138 78 R HN -0.001 nan 8.270 nan 0.000 0.567 79 K N 0.375 120.808 120.400 0.055 0.000 2.471 79 K HA 0.574 4.894 4.320 0.000 0.000 0.252 79 K C -1.999 174.633 176.600 0.054 0.000 0.938 79 K CA -0.419 55.902 56.287 0.056 0.000 0.796 79 K CB 1.937 34.466 32.500 0.048 0.000 1.161 79 K HN 0.707 nan 8.250 nan 0.000 0.425 80 A N 3.362 126.219 122.820 0.061 0.000 2.540 80 A HA 0.264 4.584 4.320 0.000 0.000 0.297 80 A C -0.069 177.551 177.584 0.060 0.000 1.056 80 A CA -0.711 51.364 52.037 0.062 0.000 0.700 80 A CB 1.659 20.706 19.000 0.078 0.000 1.280 80 A HN 0.798 nan 8.150 nan 0.000 0.398 81 K N 1.746 122.175 120.400 0.048 0.000 2.152 81 K HA -0.177 4.143 4.320 0.000 0.000 0.206 81 K C 1.620 178.249 176.600 0.048 0.000 1.048 81 K CA 2.681 58.991 56.287 0.037 0.000 0.933 81 K CB -0.718 31.799 32.500 0.028 0.000 0.721 81 K HN 1.035 nan 8.250 nan 0.000 0.447 82 L N -1.553 119.716 121.223 0.076 0.000 2.127 82 L HA -0.064 4.276 4.340 0.000 0.000 0.211 82 L C 1.794 178.744 176.870 0.133 0.000 1.089 82 L CA 1.454 56.361 54.840 0.112 0.000 0.757 82 L CB -0.904 41.246 42.059 0.152 0.000 0.899 82 L HN -0.053 nan 8.230 nan 0.000 0.434 83 V N 0.169 120.165 119.914 0.136 0.000 2.488 83 V HA -0.139 3.981 4.120 0.000 0.000 0.246 83 V C 2.624 178.720 176.094 0.003 0.000 1.046 83 V CA 1.745 64.118 62.300 0.122 0.000 1.053 83 V CB -0.636 31.283 31.823 0.160 0.000 0.679 83 V HN 0.515 nan 8.190 nan 0.000 0.458 84 E N 0.231 120.435 120.200 0.006 0.000 2.085 84 E HA -0.249 4.101 4.350 0.000 0.000 0.194 84 E C 1.917 178.488 176.600 -0.048 0.000 0.994 84 E CA 1.573 57.956 56.400 -0.027 0.000 0.801 84 E CB -0.222 29.467 29.700 -0.018 0.000 0.743 84 E HN 0.591 nan 8.360 nan 0.000 0.453 85 D N 0.383 120.762 120.400 -0.033 0.000 2.097 85 D HA -0.164 4.477 4.640 0.000 0.000 0.195 85 D C 1.967 178.209 176.300 -0.098 0.000 0.989 85 D CA 0.983 54.957 54.000 -0.045 0.000 0.827 85 D CB -0.219 40.574 40.800 -0.011 0.000 0.966 85 D HN -0.048 nan 8.370 nan 0.000 0.456 86 R N 0.693 121.091 120.500 -0.169 0.000 2.091 86 R HA -0.079 4.261 4.340 0.000 0.000 0.238 86 R C 2.195 178.333 176.300 -0.270 0.000 1.136 86 R CA 1.348 57.237 56.100 -0.352 0.000 0.959 86 R CB -1.040 28.733 30.300 -0.879 0.000 0.856 86 R HN 0.197 nan 8.270 nan 0.000 0.437 87 C N -0.215 118.967 119.300 -0.197 0.000 2.425 87 C HA 0.046 4.506 4.460 0.000 0.000 0.277 87 C C 2.767 177.692 174.990 -0.108 0.000 1.280 87 C CA 0.699 59.636 59.018 -0.136 0.000 1.744 87 C CB -1.286 26.396 27.740 -0.097 0.000 1.989 87 C HN 0.673 nan 8.230 nan 0.000 0.491 88 A N 1.292 124.054 122.820 -0.096 0.000 1.908 88 A HA -0.221 4.100 4.320 0.000 0.000 0.218 88 A C 2.300 179.841 177.584 -0.073 0.000 1.181 88 A CA 2.747 54.738 52.037 -0.077 0.000 0.627 88 A CB -1.253 17.710 19.000 -0.062 0.000 0.818 88 A HN 0.690 nan 8.150 nan 0.000 0.445 89 T N -1.731 112.774 114.554 -0.082 0.000 2.833 89 T HA -0.024 4.326 4.350 0.000 0.000 0.269 89 T C 1.651 176.310 174.700 -0.069 0.000 1.054 89 T CA 1.503 63.561 62.100 -0.070 0.000 1.135 89 T CB -0.405 68.419 68.868 -0.073 0.000 0.869 89 T HN 0.297 nan 8.240 nan 0.000 0.466 90 L N 0.390 121.560 121.223 -0.088 0.000 2.529 90 L HA 0.361 4.702 4.340 0.000 0.000 0.223 90 L C 2.004 178.835 176.870 -0.065 0.000 1.113 90 L CA 0.458 55.252 54.840 -0.077 0.000 0.861 90 L CB -0.449 41.553 42.059 -0.095 0.000 1.012 90 L HN 0.619 nan 8.230 nan 0.000 0.461 91 G N 1.297 110.058 108.800 -0.066 0.000 2.149 91 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 91 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 91 G C 0.092 174.957 174.900 -0.057 0.000 1.018 91 G CA -0.279 44.785 45.100 -0.059 0.000 0.728 91 G HN 0.267 nan 8.290 nan 0.000 0.508 92 I N 1.609 122.142 120.570 -0.062 0.000 2.396 92 I HA 0.283 4.454 4.170 0.000 0.000 0.289 92 I C 1.780 177.842 176.117 -0.092 0.000 1.056 92 I CA 0.548 61.820 61.300 -0.047 0.000 1.365 92 I CB 1.248 39.226 38.000 -0.036 0.000 1.407 92 I HN 0.266 nan 8.210 nan 0.000 0.509 93 T N 0.352 114.818 114.554 -0.145 0.000 3.040 93 T HA 0.141 4.491 4.350 0.000 0.000 0.250 93 T C 0.392 174.814 174.700 -0.463 0.000 1.058 93 T CA 0.137 62.048 62.100 -0.314 0.000 0.988 93 T CB -0.256 68.373 68.868 -0.398 0.000 0.993 93 T HN 0.507 nan 8.240 nan 0.000 0.519 94 H N 0.946 119.979 119.070 -0.062 0.000 2.725 94 H HA 0.659 5.215 4.556 0.000 0.000 0.283 94 H C -1.172 174.102 175.328 -0.090 0.000 1.110 94 H CA -0.813 55.186 56.048 -0.082 0.000 1.289 94 H CB 1.013 30.797 29.762 0.037 0.000 1.400 94 H HN 0.124 nan 8.280 nan 0.000 0.493 95 L N 3.542 124.662 121.223 -0.172 0.000 2.381 95 L HA 0.445 4.785 4.340 0.000 0.000 0.274 95 L C -1.867 174.844 176.870 -0.264 0.000 0.988 95 L CA -0.716 54.061 54.840 -0.105 0.000 0.824 95 L CB 0.687 42.703 42.059 -0.070 0.000 1.263 95 L HN 0.414 nan 8.230 nan 0.000 0.410 96 Y N 3.791 124.134 120.300 0.071 0.000 2.338 96 Y HA 0.599 5.149 4.550 0.000 0.000 0.328 96 Y C -0.015 175.924 175.900 0.065 0.000 0.965 96 Y CA -0.487 57.654 58.100 0.068 0.000 1.208 96 Y CB 1.600 40.109 38.460 0.082 0.000 1.132 96 Y HN 0.529 nan 8.280 nan 0.000 0.469 97 Q N 0.781 120.679 119.800 0.163 0.000 2.297 97 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 97 Q C 0.474 176.539 176.000 0.108 0.000 1.045 97 Q CA -0.605 55.270 55.803 0.120 0.000 0.861 97 Q CB 2.190 30.976 28.738 0.079 0.000 1.344 97 Q HN 0.979 nan 8.270 nan 0.000 0.452 98 G N 1.522 110.375 108.800 0.088 0.000 2.273 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 98 G C -0.223 174.721 174.900 0.074 0.000 1.047 98 G CA 0.657 45.799 45.100 0.071 0.000 0.869 98 G HN 0.398 nan 8.290 nan 0.000 0.502 99 Q N -0.174 119.677 119.800 0.085 0.000 2.381 99 Q HA 0.732 5.073 4.340 0.000 0.000 0.263 99 Q C 0.968 177.002 176.000 0.057 0.000 1.030 99 Q CA 0.004 55.853 55.803 0.077 0.000 0.772 99 Q CB 1.282 30.080 28.738 0.101 0.000 1.232 99 Q HN 0.067 nan 8.270 nan 0.000 0.476 100 S N 2.590 118.313 115.700 0.039 0.000 2.492 100 S HA 0.121 4.591 4.470 0.000 0.000 0.218 100 S C 0.329 174.936 174.600 0.011 0.000 1.016 100 S CA -0.094 58.121 58.200 0.026 0.000 0.916 100 S CB 0.084 63.296 63.200 0.020 0.000 0.791 100 S HN 0.737 nan 8.310 nan 0.000 0.513 101 N N 1.708 120.413 118.700 0.008 0.000 2.602 101 N HA 0.117 4.858 4.740 0.000 0.000 0.238 101 N C 0.632 176.136 175.510 -0.011 0.000 1.084 101 N CA -0.118 52.928 53.050 -0.007 0.000 0.952 101 N CB 0.189 38.672 38.487 -0.006 0.000 1.244 101 N HN 0.143 nan 8.380 nan 0.000 0.512 102 K N 2.410 122.795 120.400 -0.025 0.000 2.439 102 K HA -0.024 4.296 4.320 0.000 0.000 0.197 102 K C 1.425 178.006 176.600 -0.031 0.000 1.041 102 K CA 0.517 56.791 56.287 -0.023 0.000 0.970 102 K CB 0.232 32.717 32.500 -0.025 0.000 0.773 102 K HN 0.613 nan 8.250 nan 0.000 0.479 103 L N 0.658 121.857 121.223 -0.040 0.000 2.201 103 L HA -0.138 4.202 4.340 0.000 0.000 0.212 103 L C 2.111 179.011 176.870 0.051 0.000 1.105 103 L CA 0.912 55.765 54.840 0.021 0.000 0.775 103 L CB -0.349 41.701 42.059 -0.015 0.000 0.913 103 L HN 0.150 nan 8.230 nan 0.000 0.440 104 I N -0.251 120.316 120.570 -0.005 0.000 2.233 104 I HA -0.220 3.950 4.170 0.000 0.000 0.243 104 I C 2.790 178.849 176.117 -0.098 0.000 1.093 104 I CA 1.121 62.404 61.300 -0.028 0.000 1.380 104 I CB -0.449 37.543 38.000 -0.013 0.000 1.067 104 I HN 0.155 nan 8.210 nan 0.000 0.413 105 A N 0.596 123.308 122.820 -0.181 0.000 1.933 105 A HA -0.236 4.084 4.320 0.000 0.000 0.218 105 A C 2.296 179.607 177.584 -0.454 0.000 1.175 105 A CA 1.282 52.978 52.037 -0.568 0.000 0.628 105 A CB -1.025 17.570 19.000 -0.675 0.000 0.814 105 A HN 0.466 nan 8.150 nan 0.000 0.444 106 F N 1.224 120.994 119.950 -0.299 0.000 2.069 106 F HA -0.228 4.299 4.527 0.001 0.000 0.298 106 F C 2.594 178.303 175.800 -0.151 0.000 1.113 106 F CA 2.029 59.917 58.000 -0.185 0.000 1.214 106 F CB -0.081 38.839 39.000 -0.133 0.000 0.978 106 F HN 0.227 nan 8.300 nan 0.000 0.474 107 S N -0.322 115.252 115.700 -0.210 0.000 2.368 107 S HA -0.256 4.214 4.470 0.000 0.000 0.225 107 S C 1.539 176.011 174.600 -0.214 0.000 1.030 107 S CA 1.566 59.610 58.200 -0.260 0.000 0.999 107 S CB -0.578 62.556 63.200 -0.109 0.000 0.844 107 S HN 0.565 nan 8.310 nan 0.000 0.459 108 D N 1.147 121.452 120.400 -0.158 0.000 2.117 108 D HA -0.058 4.582 4.640 0.000 0.000 0.197 108 D C 1.859 178.130 176.300 -0.049 0.000 0.987 108 D CA 0.807 54.766 54.000 -0.068 0.000 0.829 108 D CB -0.182 40.624 40.800 0.009 0.000 0.961 108 D HN 0.245 nan 8.370 nan 0.000 0.460 109 L N -0.077 121.072 121.223 -0.124 0.000 2.017 109 L HA -0.130 4.210 4.340 0.000 0.000 0.208 109 L C 2.374 179.143 176.870 -0.168 0.000 1.073 109 L CA 0.794 55.584 54.840 -0.083 0.000 0.745 109 L CB -0.233 41.771 42.059 -0.093 0.000 0.894 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 L N -0.772 120.275 121.223 -0.294 0.000 2.141 110 L HA -0.213 4.127 4.340 0.000 0.000 0.209 110 L C 2.458 179.224 176.870 -0.174 0.000 1.094 110 L CA 0.988 55.657 54.840 -0.286 0.000 0.763 110 L CB -0.471 41.321 42.059 -0.445 0.000 0.908 110 L HN 0.288 nan 8.230 nan 0.000 0.437 111 E N 0.872 120.986 120.200 -0.143 0.000 2.046 111 E HA -0.171 4.180 4.350 0.000 0.000 0.190 111 E C 2.137 178.708 176.600 -0.048 0.000 0.982 111 E CA 1.280 57.631 56.400 -0.083 0.000 0.800 111 E CB 0.077 29.738 29.700 -0.065 0.000 0.756 111 E HN 0.183 nan 8.360 nan 0.000 0.449 112 K N -0.307 120.076 120.400 -0.028 0.000 2.063 112 K HA -0.087 4.234 4.320 0.000 0.000 0.208 112 K C 1.798 178.392 176.600 -0.010 0.000 1.048 112 K CA 1.402 57.694 56.287 0.009 0.000 0.928 112 K CB -0.079 32.460 32.500 0.066 0.000 0.713 112 K HN 0.233 nan 8.250 nan 0.000 0.442 113 L N -0.330 120.859 121.223 -0.056 0.000 2.640 113 L HA 0.218 4.558 4.340 0.000 0.000 0.230 113 L C 0.316 177.153 176.870 -0.055 0.000 1.123 113 L CA -0.172 54.630 54.840 -0.063 0.000 0.900 113 L CB 0.220 42.205 42.059 -0.123 0.000 1.146 113 L HN 0.093 nan 8.230 nan 0.000 0.484 114 A N 1.586 124.370 122.820 -0.060 0.000 2.519 114 A HA -0.240 4.080 4.320 0.000 0.000 0.297 114 A C -0.117 177.432 177.584 -0.058 0.000 1.472 114 A CA 0.750 52.754 52.037 -0.055 0.000 0.739 114 A CB -1.989 16.990 19.000 -0.035 0.000 1.096 114 A HN 0.442 nan 8.150 nan 0.000 0.414 115 I N -0.090 120.432 120.570 -0.080 0.000 2.498 115 I HA 0.684 4.854 4.170 0.000 0.000 0.290 115 I C 0.480 176.549 176.117 -0.080 0.000 1.032 115 I CA -0.425 60.833 61.300 -0.069 0.000 1.073 115 I CB 1.745 39.706 38.000 -0.066 0.000 1.251 115 I HN 0.839 nan 8.210 nan 0.000 0.426 116 A N 8.972 131.762 122.820 -0.049 0.000 2.425 116 A HA 0.421 4.741 4.320 0.000 0.000 0.249 116 A C -1.737 175.838 177.584 -0.015 0.000 1.084 116 A CA -1.145 50.869 52.037 -0.038 0.000 0.781 116 A CB -0.206 18.782 19.000 -0.019 0.000 1.019 116 A HN 0.672 nan 8.150 nan 0.000 0.490 117 P HA -0.253 nan 4.420 nan 0.000 0.218 117 P C 0.984 178.337 177.300 0.088 0.000 1.146 117 P CA 1.789 64.949 63.100 0.101 0.000 0.813 117 P CB -0.004 31.785 31.700 0.147 0.000 0.778 118 E N -0.318 119.909 120.200 0.045 0.000 2.338 118 E HA -0.119 4.231 4.350 0.000 0.000 0.197 118 E C 0.898 177.519 176.600 0.034 0.000 1.007 118 E CA 0.646 57.067 56.400 0.035 0.000 0.849 118 E CB -0.761 28.952 29.700 0.021 0.000 0.774 118 E HN 0.240 nan 8.360 nan 0.000 0.506 119 N N 1.146 119.865 118.700 0.031 0.000 2.276 119 N HA 0.114 4.854 4.740 0.000 0.000 0.212 119 N C -0.804 174.730 175.510 0.040 0.000 1.127 119 N CA 0.090 53.155 53.050 0.025 0.000 0.834 119 N CB 1.453 39.946 38.487 0.009 0.000 1.014 119 N HN -0.006 nan 8.380 nan 0.000 0.491 120 V N 0.640 120.596 119.914 0.071 0.000 2.555 120 V HA 0.713 4.833 4.120 0.000 0.000 0.302 120 V C -0.087 176.072 176.094 0.108 0.000 1.038 120 V CA -1.140 61.225 62.300 0.109 0.000 0.887 120 V CB 1.722 33.670 31.823 0.207 0.000 0.991 120 V HN 0.125 nan 8.190 nan 0.000 0.434 121 A N 3.936 126.816 122.820 0.100 0.000 2.340 121 A HA 0.853 5.174 4.320 0.000 0.000 0.331 121 A C -1.548 176.118 177.584 0.138 0.000 1.140 121 A CA -0.559 51.539 52.037 0.102 0.000 0.801 121 A CB 1.178 20.217 19.000 0.065 0.000 1.234 121 A HN 0.895 nan 8.150 nan 0.000 0.469 122 Y N 1.445 121.756 120.300 0.018 0.000 2.373 122 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 122 Y C -1.074 174.845 175.900 0.032 0.000 0.979 122 Y CA -0.640 57.463 58.100 0.005 0.000 1.080 122 Y CB 2.071 40.489 38.460 -0.071 0.000 1.190 122 Y HN 0.487 nan 8.280 nan 0.000 0.446 123 V N 5.979 125.816 119.914 -0.128 0.000 2.357 123 V HA 0.807 4.928 4.120 0.000 0.000 0.284 123 V C 0.198 176.318 176.094 0.043 0.000 1.018 123 V CA -0.149 62.161 62.300 0.017 0.000 0.841 123 V CB 0.808 32.617 31.823 -0.025 0.000 0.991 123 V HN 0.936 nan 8.190 nan 0.000 0.437 124 G N 2.516 111.468 108.800 0.253 0.000 2.730 124 G HA2 0.654 4.614 3.960 0.000 0.000 0.289 124 G HA3 0.654 4.614 3.960 0.000 0.000 0.289 124 G C -0.310 174.689 174.900 0.165 0.000 1.341 124 G CA 0.013 45.282 45.100 0.281 0.000 0.932 124 G HN 0.613 nan 8.290 nan 0.000 0.481 125 D N -1.584 118.899 120.400 0.139 0.000 2.510 125 D HA 0.148 4.788 4.640 0.000 0.000 0.234 125 D C -0.615 175.747 176.300 0.105 0.000 1.178 125 D CA 0.096 54.155 54.000 0.099 0.000 0.816 125 D CB 1.080 41.922 40.800 0.071 0.000 1.143 125 D HN 0.221 nan 8.370 nan 0.000 0.526 126 D N -0.267 120.194 120.400 0.101 0.000 2.592 126 D HA 0.339 4.979 4.640 0.000 0.000 0.263 126 D C 1.382 177.704 176.300 0.038 0.000 1.132 126 D CA -0.664 53.370 54.000 0.057 0.000 0.996 126 D CB 1.965 42.780 40.800 0.026 0.000 1.442 126 D HN -0.165 nan 8.370 nan 0.000 0.486 127 L N 0.907 122.103 121.223 -0.045 0.000 2.131 127 L HA -0.070 4.270 4.340 0.000 0.000 0.210 127 L C 2.269 179.159 176.870 0.034 0.000 1.092 127 L CA 0.598 55.424 54.840 -0.023 0.000 0.759 127 L CB -0.273 41.713 42.059 -0.121 0.000 0.903 127 L HN 0.446 nan 8.230 nan 0.000 0.435 128 I N 0.220 120.793 120.570 0.005 0.000 2.567 128 I HA -0.276 3.894 4.170 0.000 0.000 0.257 128 I C 1.796 177.906 176.117 -0.011 0.000 1.184 128 I CA 1.529 62.831 61.300 0.003 0.000 1.451 128 I CB -0.353 37.648 38.000 0.003 0.000 1.089 128 I HN 0.219 nan 8.210 nan 0.000 0.441 129 D N -0.793 119.615 120.400 0.014 0.000 2.289 129 D HA -0.187 4.453 4.640 0.000 0.000 0.207 129 D C 1.780 177.962 176.300 -0.196 0.000 0.966 129 D CA 0.483 54.435 54.000 -0.080 0.000 0.868 129 D CB -0.372 40.488 40.800 0.099 0.000 0.943 129 D HN 0.574 nan 8.370 nan 0.000 0.514 130 W N 2.138 123.317 121.300 -0.202 0.000 2.355 130 W HA -0.116 4.544 4.660 0.000 0.000 0.309 130 W C -1.237 175.137 176.519 -0.241 0.000 1.206 130 W CA 0.934 58.160 57.345 -0.197 0.000 1.284 130 W CB -0.996 28.393 29.460 -0.119 0.000 1.145 130 W HN 0.016 nan 8.180 nan 0.000 0.502 131 P HA -0.212 nan 4.420 nan 0.000 0.216 131 P C 1.731 178.649 177.300 -0.637 0.000 1.150 131 P CA 2.050 64.867 63.100 -0.472 0.000 0.843 131 P CB -0.239 31.318 31.700 -0.238 0.000 0.787 132 V N -1.530 117.951 119.914 -0.722 0.000 2.407 132 V HA -0.169 3.951 4.120 0.000 0.000 0.245 132 V C 2.364 177.839 176.094 -1.032 0.000 1.041 132 V CA 1.624 63.325 62.300 -0.998 0.000 1.040 132 V CB -1.082 30.085 31.823 -1.093 0.000 0.671 132 V HN 0.073 nan 8.190 nan 0.000 0.455 133 M N -0.188 118.825 119.600 -0.978 0.000 2.213 133 M HA -0.222 4.258 4.480 0.000 0.000 0.263 133 M C 2.201 177.944 176.300 -0.928 0.000 1.062 133 M CA 1.811 56.663 55.300 -0.748 0.000 1.105 133 M CB -0.437 31.936 32.600 -0.379 0.000 1.385 133 M HN 0.366 nan 8.290 nan 0.000 0.417 134 E N 0.612 119.929 120.200 -1.471 0.000 2.204 134 E HA -0.191 4.159 4.350 0.000 0.000 0.195 134 E C 1.489 177.762 176.600 -0.545 0.000 0.990 134 E CA 1.081 56.740 56.400 -1.235 0.000 0.821 134 E CB 0.208 29.185 29.700 -1.205 0.000 0.750 134 E HN 0.460 nan 8.360 nan 0.000 0.477 135 K N 0.073 120.175 120.400 -0.497 0.000 2.352 135 K HA 0.065 4.386 4.320 0.000 0.000 0.194 135 K C 0.641 177.168 176.600 -0.121 0.000 1.038 135 K CA 0.259 56.395 56.287 -0.252 0.000 1.023 135 K CB 1.008 33.385 32.500 -0.204 0.000 0.840 135 K HN 0.032 nan 8.250 nan 0.000 0.519 136 V N -2.054 117.754 119.914 -0.177 0.000 3.036 136 V HA 0.360 4.480 4.120 0.000 0.000 0.308 136 V C 1.370 177.466 176.094 0.004 0.000 1.070 136 V CA -0.270 62.015 62.300 -0.024 0.000 1.056 136 V CB 1.157 32.973 31.823 -0.011 0.000 1.084 136 V HN 0.168 nan 8.190 nan 0.000 0.471 137 G N 1.100 109.926 108.800 0.043 0.000 2.408 137 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 137 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 137 G C 0.335 175.262 174.900 0.045 0.000 1.150 137 G CA 1.118 46.241 45.100 0.039 0.000 0.776 137 G HN 0.772 nan 8.290 nan 0.000 0.542 138 L N 1.716 122.974 121.223 0.058 0.000 2.427 138 L HA 0.506 4.846 4.340 0.000 0.000 0.264 138 L C -0.094 176.841 176.870 0.108 0.000 0.989 138 L CA -0.843 54.044 54.840 0.077 0.000 0.865 138 L CB 1.789 43.885 42.059 0.062 0.000 1.209 138 L HN 0.057 nan 8.230 nan 0.000 0.430 139 S N 3.708 119.483 115.700 0.125 0.000 2.499 139 S HA 0.815 5.286 4.470 0.000 0.000 0.279 139 S C -0.347 174.379 174.600 0.210 0.000 1.219 139 S CA -0.665 57.636 58.200 0.169 0.000 1.062 139 S CB 1.463 64.779 63.200 0.194 0.000 0.978 139 S HN 0.360 nan 8.310 nan 0.000 0.489 140 V N 2.114 122.160 119.914 0.220 0.000 2.487 140 V HA 0.783 4.904 4.120 0.000 0.000 0.298 140 V C 0.143 176.334 176.094 0.162 0.000 1.028 140 V CA -0.804 61.614 62.300 0.196 0.000 0.860 140 V CB 1.394 33.336 31.823 0.199 0.000 0.991 140 V HN 1.169 nan 8.190 nan 0.000 0.427 141 A N 4.188 127.063 122.820 0.091 0.000 2.304 141 A HA 0.823 5.144 4.320 0.000 0.000 0.323 141 A C -0.064 177.515 177.584 -0.008 0.000 1.195 141 A CA -0.570 51.501 52.037 0.058 0.000 0.826 141 A CB 1.383 20.403 19.000 0.032 0.000 1.184 141 A HN 1.398 nan 8.150 nan 0.000 0.496 142 V N 0.672 120.591 119.914 0.007 0.000 3.096 142 V HA 0.443 4.563 4.120 0.000 0.000 0.306 142 V C 1.466 177.531 176.094 -0.049 0.000 1.088 142 V CA 0.364 62.649 62.300 -0.024 0.000 1.129 142 V CB 0.109 31.932 31.823 0.000 0.000 1.014 142 V HN 1.463 nan 8.190 nan 0.000 0.486 143 A N 2.327 125.107 122.820 -0.067 0.000 1.948 143 A HA -0.176 4.144 4.320 0.000 0.000 0.220 143 A C 1.478 179.032 177.584 -0.050 0.000 1.177 143 A CA 1.998 53.992 52.037 -0.070 0.000 0.636 143 A CB -0.812 18.153 19.000 -0.058 0.000 0.815 143 A HN 1.216 nan 8.150 nan 0.000 0.449 144 D N -0.938 119.443 120.400 -0.032 0.000 2.559 144 D HA 0.501 5.142 4.640 0.000 0.000 0.234 144 D C 0.425 176.716 176.300 -0.015 0.000 1.226 144 D CA 0.265 54.248 54.000 -0.028 0.000 0.830 144 D CB -0.724 40.063 40.800 -0.021 0.000 1.028 144 D HN 0.397 nan 8.370 nan 0.000 0.492 145 A N 0.561 123.377 122.820 -0.006 0.000 2.455 145 A HA 0.036 4.357 4.320 0.000 0.000 0.244 145 A C 0.497 178.097 177.584 0.028 0.000 1.099 145 A CA -0.244 51.809 52.037 0.028 0.000 0.786 145 A CB -0.135 18.887 19.000 0.037 0.000 1.051 145 A HN 0.530 nan 8.150 nan 0.000 0.508 146 H N 0.916 119.976 119.070 -0.017 0.000 3.034 146 H HA 0.029 4.585 4.556 -0.000 0.000 0.324 146 H C -1.637 173.665 175.328 -0.043 0.000 1.015 146 H CA -0.789 55.243 56.048 -0.027 0.000 1.429 146 H CB 0.756 30.504 29.762 -0.022 0.000 1.429 146 H HN 0.222 nan 8.280 nan 0.000 0.585 147 P HA -0.152 nan 4.420 nan 0.000 0.217 147 P C 1.667 178.918 177.300 -0.081 0.000 1.148 147 P CA 1.085 64.052 63.100 -0.222 0.000 0.828 147 P CB 0.184 31.709 31.700 -0.291 0.000 0.783 148 L N -2.074 119.203 121.223 0.090 0.000 2.313 148 L HA -0.076 4.264 4.340 0.000 0.000 0.214 148 L C 2.227 179.080 176.870 -0.029 0.000 1.119 148 L CA 0.553 55.443 54.840 0.082 0.000 0.809 148 L CB -0.594 41.562 42.059 0.161 0.000 0.933 148 L HN 0.006 nan 8.230 nan 0.000 0.449 149 L N -0.109 121.128 121.223 0.023 0.000 2.131 149 L HA -0.087 4.253 4.340 0.000 0.000 0.206 149 L C 2.273 179.075 176.870 -0.113 0.000 1.087 149 L CA 1.422 56.216 54.840 -0.076 0.000 0.767 149 L CB -0.150 41.926 42.059 0.029 0.000 0.917 149 L HN 0.048 nan 8.230 nan 0.000 0.441 150 I N 0.431 120.960 120.570 -0.068 0.000 2.113 150 I HA -0.272 3.898 4.170 0.000 0.000 0.242 150 I C -0.386 175.673 176.117 -0.096 0.000 1.064 150 I CA 1.605 62.861 61.300 -0.072 0.000 1.320 150 I CB -1.569 36.390 38.000 -0.069 0.000 1.028 150 I HN 0.291 nan 8.210 nan 0.000 0.406 151 P HA -0.088 nan 4.420 nan 0.000 0.230 151 P C 1.159 178.368 177.300 -0.152 0.000 1.158 151 P CA 1.199 64.230 63.100 -0.115 0.000 0.769 151 P CB -0.053 31.579 31.700 -0.113 0.000 0.807 152 R N -0.585 119.758 120.500 -0.262 0.000 2.173 152 R HA 0.265 4.606 4.340 0.000 0.000 0.208 152 R C 1.114 177.337 176.300 -0.129 0.000 1.035 152 R CA 0.155 55.998 56.100 -0.428 0.000 1.004 152 R CB -0.326 29.265 30.300 -1.181 0.000 0.917 152 R HN 0.102 nan 8.270 nan 0.000 0.462 153 A N 1.427 124.244 122.820 -0.005 0.000 2.386 153 A HA 0.047 4.367 4.320 0.000 0.000 0.248 153 A C 0.228 177.897 177.584 0.141 0.000 1.082 153 A CA -0.417 51.719 52.037 0.165 0.000 0.789 153 A CB 0.382 19.461 19.000 0.132 0.000 1.025 153 A HN 0.050 nan 8.150 nan 0.000 0.490 154 D N -0.970 119.540 120.400 0.184 0.000 2.144 154 D HA -0.041 4.599 4.640 0.000 0.000 0.200 154 D C -0.226 176.201 176.300 0.211 0.000 0.978 154 D CA 2.015 56.116 54.000 0.168 0.000 0.833 154 D CB -0.010 40.884 40.800 0.157 0.000 0.961 154 D HN 0.525 nan 8.370 nan 0.000 0.470 155 Y N 0.120 120.454 120.300 0.057 0.000 2.457 155 Y HA 0.385 4.935 4.550 0.001 0.000 0.343 155 Y C -1.329 174.590 175.900 0.032 0.000 0.994 155 Y CA -1.071 57.051 58.100 0.037 0.000 1.031 155 Y CB 1.612 40.091 38.460 0.030 0.000 1.246 155 Y HN -0.395 nan 8.280 nan 0.000 0.449 156 V N 5.449 125.012 119.914 -0.585 0.000 2.370 156 V HA 0.314 4.435 4.120 0.000 0.000 0.283 156 V C 0.119 175.672 176.094 -0.902 0.000 1.023 156 V CA -0.604 61.384 62.300 -0.520 0.000 0.857 156 V CB 1.299 32.958 31.823 -0.274 0.000 0.985 156 V HN 0.899 nan 8.190 nan 0.000 0.443 157 T N 2.588 116.796 114.554 -0.576 0.000 2.903 157 T HA 0.158 4.508 4.350 0.000 0.000 0.314 157 T C 1.058 175.605 174.700 -0.255 0.000 1.078 157 T CA -0.155 61.706 62.100 -0.400 0.000 1.114 157 T CB 0.863 69.644 68.868 -0.145 0.000 0.987 157 T HN 0.528 nan 8.240 nan 0.000 0.548 158 R N 0.790 121.202 120.500 -0.146 0.000 2.115 158 R HA 0.235 4.575 4.340 0.000 0.000 0.226 158 R C 0.600 176.889 176.300 -0.017 0.000 1.100 158 R CA 0.661 56.738 56.100 -0.039 0.000 0.980 158 R CB -0.190 30.160 30.300 0.083 0.000 0.875 158 R HN 0.618 nan 8.270 nan 0.000 0.445 159 I N 0.839 121.386 120.570 -0.039 0.000 2.396 159 I HA 0.283 4.453 4.170 0.000 0.000 0.292 159 I C 0.590 176.697 176.117 -0.017 0.000 0.999 159 I CA -1.409 59.889 61.300 -0.003 0.000 1.310 159 I CB 0.805 38.813 38.000 0.015 0.000 1.404 159 I HN 0.054 nan 8.210 nan 0.000 0.496 160 A N 4.454 127.275 122.820 0.001 0.000 2.406 160 A HA 0.525 4.845 4.320 0.000 0.000 0.243 160 A C 0.833 178.421 177.584 0.005 0.000 1.082 160 A CA -0.024 52.011 52.037 -0.002 0.000 0.786 160 A CB -0.137 18.865 19.000 0.002 0.000 1.029 160 A HN 0.914 nan 8.150 nan 0.000 0.495 161 G N -0.921 107.882 108.800 0.005 0.000 2.353 161 G HA2 0.494 4.454 3.960 0.000 0.000 0.239 161 G HA3 0.494 4.454 3.960 0.000 0.000 0.239 161 G C 1.239 176.149 174.900 0.018 0.000 1.295 161 G CA 0.493 45.601 45.100 0.014 0.000 0.884 161 G HN 2.327 nan 8.290 nan 0.000 0.537 162 G N 1.853 110.671 108.800 0.030 0.000 2.184 162 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 162 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 162 G C 1.268 176.195 174.900 0.044 0.000 0.975 162 G CA 0.631 45.752 45.100 0.034 0.000 0.642 162 G HN 0.710 nan 8.290 nan 0.000 0.536 163 R N -0.338 120.188 120.500 0.043 0.000 2.437 163 R HA 0.429 4.769 4.340 0.000 0.000 0.257 163 R C 1.641 177.978 176.300 0.063 0.000 0.927 163 R CA 0.926 57.056 56.100 0.049 0.000 1.078 163 R CB 0.492 30.816 30.300 0.040 0.000 1.161 163 R HN 1.362 nan 8.270 nan 0.000 0.529 164 G N -0.106 108.732 108.800 0.062 0.000 2.173 164 G HA2 -0.198 3.762 3.960 0.000 0.000 0.142 164 G HA3 -0.198 3.762 3.960 0.000 0.000 0.142 164 G C 0.907 175.825 174.900 0.030 0.000 1.019 164 G CA 0.146 45.289 45.100 0.072 0.000 0.699 164 G HN 0.279 nan 8.290 nan 0.000 0.495 165 A N -0.084 122.742 122.820 0.009 0.000 1.940 165 A HA 0.196 4.517 4.320 0.000 0.000 0.219 165 A C 2.535 180.110 177.584 -0.015 0.000 1.176 165 A CA 2.656 54.678 52.037 -0.026 0.000 0.631 165 A CB -0.377 18.616 19.000 -0.010 0.000 0.814 165 A HN 1.068 nan 8.150 nan 0.000 0.446 166 V N -0.089 119.837 119.914 0.020 0.000 2.379 166 V HA -0.202 3.919 4.120 0.000 0.000 0.245 166 V C 2.638 178.753 176.094 0.035 0.000 1.044 166 V CA 2.205 64.522 62.300 0.028 0.000 1.036 166 V CB -0.791 31.059 31.823 0.045 0.000 0.664 166 V HN 0.654 nan 8.190 nan 0.000 0.453 167 R N 1.101 121.637 120.500 0.059 0.000 2.091 167 R HA -0.221 4.119 4.340 0.000 0.000 0.238 167 R C 2.221 178.564 176.300 0.072 0.000 1.136 167 R CA 2.321 58.480 56.100 0.100 0.000 0.959 167 R CB -0.744 29.647 30.300 0.152 0.000 0.856 167 R HN 0.670 nan 8.270 nan 0.000 0.437 168 E N -0.606 119.552 120.200 -0.070 0.000 2.085 168 E HA -0.162 4.189 4.350 0.000 0.000 0.194 168 E C 1.709 178.221 176.600 -0.146 0.000 0.994 168 E CA 1.782 57.950 56.400 -0.388 0.000 0.801 168 E CB 0.006 29.244 29.700 -0.771 0.000 0.743 168 E HN 0.239 nan 8.360 nan 0.000 0.453 169 V N 0.539 120.424 119.914 -0.048 0.000 2.307 169 V HA -0.310 3.810 4.120 0.000 0.000 0.245 169 V C 2.602 178.699 176.094 0.006 0.000 1.045 169 V CA 1.627 63.928 62.300 0.000 0.000 1.024 169 V CB -0.498 31.345 31.823 0.034 0.000 0.651 169 V HN 0.551 nan 8.190 nan 0.000 0.449 170 C N 0.230 119.545 119.300 0.025 0.000 2.413 170 C HA -0.185 4.276 4.460 0.000 0.000 0.276 170 C C 2.540 177.564 174.990 0.055 0.000 1.248 170 C CA 1.041 60.081 59.018 0.037 0.000 1.742 170 C CB -1.107 26.662 27.740 0.048 0.000 2.017 170 C HN 0.600 nan 8.230 nan 0.000 0.481 171 D N 0.484 120.942 120.400 0.097 0.000 2.117 171 D HA -0.112 4.528 4.640 0.000 0.000 0.197 171 D C 1.902 178.255 176.300 0.089 0.000 0.987 171 D CA 0.914 54.998 54.000 0.139 0.000 0.829 171 D CB -0.572 40.401 40.800 0.287 0.000 0.961 171 D HN 0.369 nan 8.370 nan 0.000 0.460 172 L N 0.594 121.842 121.223 0.041 0.000 2.017 172 L HA -0.099 4.241 4.340 0.000 0.000 0.208 172 L C 2.139 178.992 176.870 -0.029 0.000 1.073 172 L CA 1.403 56.226 54.840 -0.027 0.000 0.745 172 L CB -0.538 41.431 42.059 -0.149 0.000 0.894 172 L HN 0.008 nan 8.230 nan 0.000 0.432 173 L N -1.299 119.914 121.223 -0.017 0.000 2.017 173 L HA -0.223 4.117 4.340 0.000 0.000 0.208 173 L C 2.547 179.418 176.870 0.001 0.000 1.073 173 L CA 1.334 56.168 54.840 -0.011 0.000 0.745 173 L CB -0.680 41.377 42.059 -0.003 0.000 0.894 173 L HN 0.304 nan 8.230 nan 0.000 0.432 174 L N -0.647 120.585 121.223 0.014 0.000 2.046 174 L HA -0.233 4.107 4.340 0.000 0.000 0.208 174 L C 2.591 179.472 176.870 0.019 0.000 1.077 174 L CA 0.773 55.624 54.840 0.019 0.000 0.747 174 L CB -0.524 41.554 42.059 0.031 0.000 0.896 174 L HN 0.226 nan 8.230 nan 0.000 0.432 175 L N 0.464 121.701 121.223 0.024 0.000 1.989 175 L HA -0.184 4.156 4.340 0.000 0.000 0.211 175 L C 2.652 179.527 176.870 0.007 0.000 1.071 175 L CA 2.129 56.981 54.840 0.020 0.000 0.749 175 L CB -0.762 41.314 42.059 0.028 0.000 0.890 175 L HN 0.157 nan 8.230 nan 0.000 0.431 176 A N -1.382 121.436 122.820 -0.003 0.000 1.978 176 A HA -0.243 4.077 4.320 0.000 0.000 0.220 176 A C 2.126 179.708 177.584 -0.003 0.000 1.170 176 A CA 1.909 53.940 52.037 -0.009 0.000 0.636 176 A CB -0.530 18.457 19.000 -0.022 0.000 0.810 176 A HN 0.726 nan 8.150 nan 0.000 0.448 177 Q N -1.792 118.008 119.800 0.000 0.000 2.319 177 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 177 Q C 0.861 176.863 176.000 0.004 0.000 0.896 177 Q CA 0.249 56.053 55.803 0.002 0.000 0.942 177 Q CB 0.309 29.048 28.738 0.001 0.000 1.083 177 Q HN 0.838 nan 8.270 nan 0.000 0.510 178 G N 1.897 110.701 108.800 0.006 0.000 2.225 178 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 178 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 178 G C 0.420 175.326 174.900 0.010 0.000 1.060 178 G CA 0.586 45.691 45.100 0.008 0.000 0.833 178 G HN 0.319 nan 8.290 nan 0.000 0.498 179 K N -1.259 119.148 120.400 0.012 0.000 2.438 179 K HA 0.336 4.656 4.320 0.000 0.000 0.206 179 K C 2.084 178.696 176.600 0.020 0.000 1.081 179 K CA -0.055 56.239 56.287 0.012 0.000 1.053 179 K CB 0.319 32.824 32.500 0.008 0.000 0.908 179 K HN 0.234 nan 8.250 nan 0.000 0.556 180 L N 1.988 123.228 121.223 0.027 0.000 2.056 180 L HA -0.130 4.211 4.340 0.000 0.000 0.207 180 L C 1.354 178.250 176.870 0.045 0.000 1.078 180 L CA 2.029 56.894 54.840 0.042 0.000 0.749 180 L CB -0.231 41.855 42.059 0.046 0.000 0.901 180 L HN 0.072 nan 8.230 nan 0.000 0.433 181 D N -0.250 120.170 120.400 0.033 0.000 2.123 181 D HA -0.159 4.482 4.640 0.000 0.000 0.196 181 D C 1.758 178.079 176.300 0.034 0.000 0.992 181 D CA 1.310 55.329 54.000 0.031 0.000 0.833 181 D CB 0.041 40.854 40.800 0.021 0.000 0.954 181 D HN 0.425 nan 8.370 nan 0.000 0.455 182 E N -0.114 120.103 120.200 0.028 0.000 2.481 182 E HA 0.243 4.594 4.350 0.000 0.000 0.198 182 E C 0.217 176.831 176.600 0.024 0.000 1.027 182 E CA -0.148 56.267 56.400 0.024 0.000 0.900 182 E CB 0.368 30.077 29.700 0.015 0.000 0.993 182 E HN 0.092 nan 8.360 nan 0.000 0.482 183 A N 1.662 124.499 122.820 0.029 0.000 2.511 183 A HA 0.160 4.480 4.320 0.000 0.000 0.242 183 A C 0.088 177.682 177.584 0.015 0.000 1.069 183 A CA 0.400 52.444 52.037 0.012 0.000 0.763 183 A CB 0.124 19.136 19.000 0.019 0.000 1.001 183 A HN -0.055 nan 8.150 nan 0.000 0.498 184 K N 1.207 121.582 120.400 -0.042 0.000 2.378 184 K HA 0.667 4.988 4.320 0.000 0.000 0.252 184 K C 0.195 176.663 176.600 -0.220 0.000 0.931 184 K CA -0.065 56.189 56.287 -0.055 0.000 0.794 184 K CB 2.479 34.969 32.500 -0.016 0.000 1.181 184 K HN 0.924 nan 8.250 nan 0.000 0.425 185 G N 1.126 109.703 108.800 -0.373 0.000 2.827 185 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 185 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 185 G C -1.702 173.070 174.900 -0.213 0.000 1.362 185 G CA -0.570 44.177 45.100 -0.587 0.000 0.809 185 G HN 0.352 nan 8.290 nan 0.000 0.522 186 Q N -0.187 119.542 119.800 -0.118 0.000 2.321 186 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 186 Q C -0.384 175.773 176.000 0.261 0.000 1.032 186 Q CA -0.443 55.436 55.803 0.128 0.000 0.784 186 Q CB 2.107 30.871 28.738 0.043 0.000 1.264 186 Q HN 0.411 nan 8.270 nan 0.000 0.448 187 S N 3.941 119.864 115.700 0.371 0.000 3.065 187 S HA 0.429 4.900 4.470 0.000 0.000 0.311 187 S C -0.193 174.488 174.600 0.134 0.000 1.204 187 S CA -0.256 58.105 58.200 0.267 0.000 1.040 187 S CB -0.915 62.349 63.200 0.107 0.000 1.436 187 S HN 0.536 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.637 120.570 0.112 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.337 61.300 0.062 0.000 1.566 188 I CB 0.000 38.021 38.000 0.035 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494