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 2r8y_1_H 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 0.026 0.000 1.165 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 A N 1.162 123.996 122.820 0.023 0.000 2.409 9 A HA 0.756 5.075 4.320 -0.000 0.000 0.262 9 A C 0.673 178.277 177.584 0.033 0.000 1.113 9 A CA 0.552 52.606 52.037 0.028 0.000 0.790 9 A CB 0.057 19.068 19.000 0.018 0.000 1.046 9 A HN 1.941 nan 8.150 nan 0.000 0.496 10 T N -1.600 112.984 114.554 0.050 0.000 2.883 10 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 10 T C 0.876 175.594 174.700 0.031 0.000 1.117 10 T CA -0.051 62.089 62.100 0.067 0.000 1.006 10 T CB 0.650 69.601 68.868 0.139 0.000 1.191 10 T HN 1.447 nan 8.240 nan 0.000 0.508 11 C N 0.256 119.525 119.300 -0.052 0.000 2.466 11 C HA 0.182 4.642 4.460 -0.000 0.000 0.283 11 C C 1.394 176.181 174.990 -0.339 0.000 1.472 11 C CA -0.108 58.776 59.018 -0.223 0.000 1.765 11 C CB -2.417 25.119 27.740 -0.340 0.000 1.724 11 C HN 0.813 nan 8.230 nan 0.000 0.560 12 Y N 1.781 122.114 120.300 0.054 0.000 2.467 12 Y HA 0.489 5.039 4.550 -0.000 0.000 0.250 12 Y C 1.510 177.454 175.900 0.073 0.000 1.155 12 Y CA 0.567 58.708 58.100 0.070 0.000 1.249 12 Y CB -0.142 38.382 38.460 0.106 0.000 1.146 12 Y HN 0.609 nan 8.280 nan 0.000 0.524 13 G N 0.062 108.965 108.800 0.172 0.000 2.440 13 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.684 13 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.684 13 G C -3.170 171.810 174.900 0.133 0.000 1.309 13 G CA -1.649 43.530 45.100 0.131 0.000 0.931 13 G HN -0.196 nan 8.290 nan 0.000 0.612 14 P HA 0.390 nan 4.420 nan 0.000 0.266 14 P C 0.406 177.775 177.300 0.114 0.000 1.195 14 P CA 0.070 63.221 63.100 0.085 0.000 0.768 14 P CB 1.048 32.787 31.700 0.065 0.000 0.838 15 V N -0.112 119.852 119.914 0.084 0.000 2.960 15 V HA 0.720 4.840 4.120 -0.000 0.000 0.315 15 V C 0.087 176.214 176.094 0.055 0.000 1.087 15 V CA -1.018 61.331 62.300 0.082 0.000 0.982 15 V CB 1.646 33.459 31.823 -0.016 0.000 1.039 15 V HN 0.597 nan 8.190 nan 0.000 0.437 16 S N 2.461 118.201 115.700 0.066 0.000 2.584 16 S HA 0.518 4.988 4.470 -0.000 0.000 0.270 16 S C 1.396 176.012 174.600 0.026 0.000 1.346 16 S CA 0.117 58.346 58.200 0.048 0.000 1.018 16 S CB 1.162 64.397 63.200 0.059 0.000 0.899 16 S HN 1.972 nan 8.310 nan 0.000 0.542 17 A N 1.211 124.045 122.820 0.023 0.000 1.933 17 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 17 A C 1.815 179.407 177.584 0.013 0.000 1.175 17 A CA 1.976 54.022 52.037 0.014 0.000 0.628 17 A CB -1.312 17.697 19.000 0.015 0.000 0.814 17 A HN 0.982 nan 8.150 nan 0.000 0.444 18 D N -0.614 119.798 120.400 0.021 0.000 2.117 18 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 18 D C 1.828 178.140 176.300 0.020 0.000 0.987 18 D CA 1.437 55.451 54.000 0.024 0.000 0.829 18 D CB -0.078 40.742 40.800 0.034 0.000 0.961 18 D HN 0.143 nan 8.370 nan 0.000 0.460 19 V N 0.267 120.193 119.914 0.020 0.000 2.295 19 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 19 V C 2.460 178.527 176.094 -0.044 0.000 1.049 19 V CA 1.787 64.084 62.300 -0.006 0.000 1.024 19 V CB -0.517 31.298 31.823 -0.014 0.000 0.648 19 V HN 0.271 nan 8.190 nan 0.000 0.447 20 M N 0.506 120.081 119.600 -0.040 0.000 2.108 20 M HA -0.118 4.361 4.480 -0.000 0.000 0.261 20 M C 2.097 178.384 176.300 -0.021 0.000 1.066 20 M CA 2.185 57.461 55.300 -0.040 0.000 1.107 20 M CB -0.763 31.822 32.600 -0.025 0.000 1.356 20 M HN 0.291 nan 8.290 nan 0.000 0.406 21 A N -0.370 122.445 122.820 -0.008 0.000 1.908 21 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 21 A C 2.173 179.758 177.584 0.001 0.000 1.181 21 A CA 2.157 54.194 52.037 -0.000 0.000 0.627 21 A CB -0.693 18.311 19.000 0.006 0.000 0.818 21 A HN 0.574 nan 8.150 nan 0.000 0.445 22 K N -0.440 119.962 120.400 0.003 0.000 2.026 22 K HA -0.066 4.253 4.320 -0.000 0.000 0.208 22 K C 2.296 178.897 176.600 0.002 0.000 1.048 22 K CA 1.197 57.489 56.287 0.009 0.000 0.929 22 K CB -0.341 32.171 32.500 0.020 0.000 0.713 22 K HN 0.445 nan 8.250 nan 0.000 0.439 23 A N 1.467 124.277 122.820 -0.015 0.000 1.972 23 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 23 A C 2.076 179.653 177.584 -0.011 0.000 1.169 23 A CA 1.376 53.399 52.037 -0.022 0.000 0.635 23 A CB -0.351 18.615 19.000 -0.056 0.000 0.810 23 A HN 0.263 nan 8.150 nan 0.000 0.446 24 E N 0.342 120.537 120.200 -0.009 0.000 2.153 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 24 E C 0.966 177.567 176.600 0.001 0.000 0.988 24 E CA 1.298 57.696 56.400 -0.003 0.000 0.811 24 E CB -0.210 29.489 29.700 -0.002 0.000 0.746 24 E HN 0.615 nan 8.360 nan 0.000 0.466 25 N N -0.231 118.471 118.700 0.004 0.000 2.336 25 N HA 0.039 4.779 4.740 -0.000 0.000 0.189 25 N C -0.284 175.231 175.510 0.009 0.000 1.113 25 N CA -0.031 53.023 53.050 0.006 0.000 0.858 25 N CB 0.328 38.820 38.487 0.009 0.000 0.970 25 N HN 0.053 nan 8.380 nan 0.000 0.471 26 I N 1.017 121.593 120.570 0.010 0.000 2.416 26 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 26 I C 1.135 177.259 176.117 0.011 0.000 1.051 26 I CA 0.245 61.554 61.300 0.015 0.000 1.375 26 I CB 1.128 39.138 38.000 0.018 0.000 1.407 26 I HN 0.102 nan 8.210 nan 0.000 0.516 27 R N 4.278 124.785 120.500 0.012 0.000 2.373 27 R HA 0.293 4.632 4.340 -0.000 0.000 0.221 27 R C -0.451 175.853 176.300 0.006 0.000 0.893 27 R CA -0.149 55.954 56.100 0.006 0.000 1.049 27 R CB 0.663 30.963 30.300 -0.001 0.000 1.119 27 R HN 0.418 nan 8.270 nan 0.000 0.535 28 L N 1.111 122.343 121.223 0.015 0.000 2.438 28 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 28 L C -1.718 175.173 176.870 0.036 0.000 0.972 28 L CA -1.024 53.826 54.840 0.017 0.000 0.831 28 L CB 1.902 43.964 42.059 0.005 0.000 1.273 28 L HN -0.152 nan 8.230 nan 0.000 0.405 29 L N 6.478 127.717 121.223 0.027 0.000 2.276 29 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 29 L C -1.031 175.841 176.870 0.002 0.000 1.024 29 L CA -0.032 54.820 54.840 0.019 0.000 0.826 29 L CB 0.889 42.955 42.059 0.010 0.000 1.211 29 L HN 0.558 nan 8.230 nan 0.000 0.422 30 I N 6.068 126.623 120.570 -0.024 0.000 2.359 30 I HA 0.411 4.580 4.170 -0.000 0.000 0.294 30 I C -0.682 175.205 176.117 -0.383 0.000 0.987 30 I CA -0.590 60.640 61.300 -0.118 0.000 1.225 30 I CB 1.361 39.359 38.000 -0.004 0.000 1.366 30 I HN 0.462 nan 8.210 nan 0.000 0.466 31 L N 4.601 125.638 121.223 -0.311 0.000 2.386 31 L HA 0.451 4.790 4.340 -0.000 0.000 0.271 31 L C -0.560 176.161 176.870 -0.249 0.000 0.993 31 L CA -0.799 53.859 54.840 -0.303 0.000 0.819 31 L CB 2.093 44.091 42.059 -0.102 0.000 1.294 31 L HN 0.502 nan 8.230 nan 0.000 0.414 32 D N 0.919 121.176 120.400 -0.238 0.000 2.344 32 D HA 0.264 4.903 4.640 -0.000 0.000 0.244 32 D C 0.411 176.728 176.300 0.029 0.000 1.134 32 D CA -0.254 53.728 54.000 -0.030 0.000 0.930 32 D CB 1.811 42.643 40.800 0.053 0.000 1.175 32 D HN 0.186 nan 8.370 nan 0.000 0.437 33 V N 0.935 120.894 119.914 0.075 0.000 2.423 33 V HA 0.026 4.146 4.120 -0.000 0.000 0.233 33 V C 0.319 176.453 176.094 0.067 0.000 1.067 33 V CA 0.689 63.055 62.300 0.110 0.000 1.073 33 V CB -0.366 31.550 31.823 0.156 0.000 0.715 33 V HN 0.592 nan 8.190 nan 0.000 0.485 34 D N 1.009 121.437 120.400 0.048 0.000 2.346 34 D HA 0.373 5.012 4.640 -0.000 0.000 0.260 34 D C 1.076 177.389 176.300 0.022 0.000 1.252 34 D CA 1.341 55.350 54.000 0.016 0.000 0.895 34 D CB 0.808 41.617 40.800 0.014 0.000 1.097 34 D HN 0.603 nan 8.370 nan 0.000 0.489 35 G N 1.306 110.111 108.800 0.009 0.000 2.175 35 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 35 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 35 G C 0.815 175.731 174.900 0.027 0.000 0.982 35 G CA 0.227 45.338 45.100 0.018 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.527 36 V N -0.206 119.728 119.914 0.033 0.000 3.054 36 V HA 0.350 4.469 4.120 -0.000 0.000 0.227 36 V C 2.313 178.436 176.094 0.049 0.000 1.252 36 V CA 1.233 63.555 62.300 0.037 0.000 1.279 36 V CB -0.017 31.824 31.823 0.030 0.000 1.118 36 V HN 0.202 nan 8.190 nan 0.000 0.504 37 L N 1.030 122.298 121.223 0.076 0.000 2.492 37 L HA 0.186 4.526 4.340 -0.000 0.000 0.223 37 L C 0.935 177.855 176.870 0.084 0.000 1.132 37 L CA 0.676 55.599 54.840 0.140 0.000 0.850 37 L CB 0.149 42.367 42.059 0.265 0.000 0.966 37 L HN 0.524 nan 8.230 nan 0.000 0.454 38 S N -2.671 113.029 115.700 -0.000 0.000 2.697 38 S HA 0.226 4.696 4.470 -0.000 0.000 0.289 38 S C 0.006 174.593 174.600 -0.022 0.000 1.149 38 S CA -0.494 57.667 58.200 -0.065 0.000 0.850 38 S CB 1.507 64.609 63.200 -0.162 0.000 1.151 38 S HN 0.153 nan 8.310 nan 0.000 0.491 39 D N -0.798 119.591 120.400 -0.019 0.000 2.319 39 D HA 0.254 4.894 4.640 -0.000 0.000 0.230 39 D C 1.353 177.643 176.300 -0.016 0.000 1.094 39 D CA 0.650 54.647 54.000 -0.006 0.000 0.856 39 D CB -0.539 40.264 40.800 0.004 0.000 0.915 39 D HN 1.445 nan 8.370 nan 0.000 0.517 40 G N -0.101 108.683 108.800 -0.026 0.000 2.176 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 40 G C 0.042 174.908 174.900 -0.057 0.000 0.986 40 G CA 0.113 45.196 45.100 -0.029 0.000 0.643 40 G HN 0.391 nan 8.290 nan 0.000 0.522 41 L N 1.512 122.689 121.223 -0.077 0.000 2.350 41 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 41 L C 0.304 177.081 176.870 -0.156 0.000 1.099 41 L CA -0.887 53.854 54.840 -0.166 0.000 0.808 41 L CB 1.011 42.913 42.059 -0.262 0.000 1.149 41 L HN -0.037 nan 8.230 nan 0.000 0.442 42 I N 3.031 123.477 120.570 -0.207 0.000 2.362 42 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 42 I C -0.473 175.523 176.117 -0.203 0.000 0.994 42 I CA -0.584 60.649 61.300 -0.111 0.000 1.158 42 I CB 1.142 39.105 38.000 -0.062 0.000 1.315 42 I HN 0.363 nan 8.210 nan 0.000 0.451 43 Y N 6.445 126.728 120.300 -0.029 0.000 2.350 43 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 43 Y C 0.366 176.260 175.900 -0.010 0.000 1.006 43 Y CA -0.227 57.862 58.100 -0.019 0.000 1.166 43 Y CB 1.319 39.767 38.460 -0.021 0.000 1.168 43 Y HN 0.411 nan 8.280 nan 0.000 0.502 44 M N 2.760 122.414 119.600 0.090 0.000 2.395 44 M HA 0.603 5.082 4.480 -0.000 0.000 0.307 44 M C 0.143 176.478 176.300 0.059 0.000 1.091 44 M CA -0.556 54.779 55.300 0.060 0.000 0.919 44 M CB 2.301 34.914 32.600 0.021 0.000 1.662 44 M HN 0.801 nan 8.290 nan 0.000 0.440 45 G N 0.560 109.391 108.800 0.051 0.000 2.511 45 G HA2 0.349 4.309 3.960 -0.000 0.000 0.318 45 G HA3 0.349 4.309 3.960 -0.000 0.000 0.318 45 G C 0.068 174.984 174.900 0.028 0.000 1.210 45 G CA -0.582 44.543 45.100 0.041 0.000 0.969 45 G HN 0.717 nan 8.290 nan 0.000 0.484 46 N N -0.380 118.334 118.700 0.024 0.000 2.512 46 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 46 N C 1.000 176.519 175.510 0.016 0.000 1.073 46 N CA 0.483 53.544 53.050 0.018 0.000 0.911 46 N CB 0.145 38.641 38.487 0.015 0.000 0.964 46 N HN 0.558 nan 8.380 nan 0.000 0.447 47 N N -0.533 118.177 118.700 0.018 0.000 2.279 47 N HA 0.195 4.935 4.740 -0.000 0.000 0.226 47 N C 0.726 176.247 175.510 0.018 0.000 1.126 47 N CA 0.192 53.251 53.050 0.016 0.000 0.846 47 N CB 0.752 39.248 38.487 0.015 0.000 1.050 47 N HN 0.075 nan 8.380 nan 0.000 0.502 48 G N 0.824 109.636 108.800 0.020 0.000 2.184 48 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.264 48 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.264 48 G C -0.142 174.774 174.900 0.027 0.000 0.975 48 G CA 0.034 45.147 45.100 0.022 0.000 0.642 48 G HN 0.392 nan 8.290 nan 0.000 0.536 49 E N 0.499 120.717 120.200 0.029 0.000 2.415 49 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 49 E C 0.402 177.030 176.600 0.047 0.000 1.038 49 E CA 0.443 56.864 56.400 0.035 0.000 0.921 49 E CB 0.785 30.505 29.700 0.033 0.000 0.950 49 E HN 0.514 nan 8.360 nan 0.000 0.438 50 E N 2.031 122.262 120.200 0.051 0.000 2.292 50 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 50 E C -1.460 175.184 176.600 0.073 0.000 0.881 50 E CA -0.587 55.855 56.400 0.069 0.000 0.754 50 E CB 0.956 30.691 29.700 0.059 0.000 1.201 50 E HN 0.375 nan 8.360 nan 0.000 0.425 51 L N 2.767 124.053 121.223 0.106 0.000 2.354 51 L HA 0.645 4.984 4.340 -0.000 0.000 0.264 51 L C -0.452 176.481 176.870 0.104 0.000 1.008 51 L CA -0.880 54.001 54.840 0.068 0.000 0.819 51 L CB 2.219 44.256 42.059 -0.037 0.000 1.339 51 L HN 0.399 nan 8.230 nan 0.000 0.420 52 K N 0.874 121.282 120.400 0.013 0.000 2.469 52 K HA 0.823 5.143 4.320 -0.000 0.000 0.254 52 K C -1.598 174.841 176.600 -0.270 0.000 0.939 52 K CA -0.646 55.574 56.287 -0.112 0.000 0.812 52 K CB 2.472 34.824 32.500 -0.248 0.000 1.301 52 K HN 0.689 nan 8.250 nan 0.000 0.433 53 A N 3.571 126.201 122.820 -0.317 0.000 2.271 53 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 53 A C -1.253 176.084 177.584 -0.412 0.000 1.245 53 A CA -0.537 51.351 52.037 -0.247 0.000 0.857 53 A CB 0.028 18.971 19.000 -0.095 0.000 1.175 53 A HN 0.528 nan 8.150 nan 0.000 0.512 54 F N 0.723 120.691 119.950 0.030 0.000 2.497 54 F HA 0.452 4.980 4.527 0.001 0.000 0.331 54 F C 0.627 176.445 175.800 0.030 0.000 1.060 54 F CA -0.607 57.412 58.000 0.032 0.000 0.989 54 F CB 1.908 40.924 39.000 0.027 0.000 1.245 54 F HN 0.654 nan 8.300 nan 0.000 0.486 55 N N -0.020 118.821 118.700 0.235 0.000 2.424 55 N HA 0.343 5.083 4.740 -0.000 0.000 0.271 55 N C 0.742 176.333 175.510 0.135 0.000 0.985 55 N CA -0.547 52.589 53.050 0.143 0.000 0.921 55 N CB 1.606 40.159 38.487 0.109 0.000 1.149 55 N HN 0.559 nan 8.380 nan 0.000 0.492 56 V N 2.183 122.162 119.914 0.108 0.000 2.568 56 V HA -0.182 3.937 4.120 -0.000 0.000 0.253 56 V C 2.173 178.336 176.094 0.115 0.000 1.072 56 V CA 1.422 63.782 62.300 0.099 0.000 1.084 56 V CB -0.651 31.218 31.823 0.077 0.000 0.676 56 V HN 0.731 nan 8.190 nan 0.000 0.469 57 R N 0.388 120.949 120.500 0.103 0.000 2.096 57 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 57 R C 2.053 178.444 176.300 0.153 0.000 1.127 57 R CA 2.093 58.260 56.100 0.111 0.000 0.968 57 R CB -0.371 29.981 30.300 0.087 0.000 0.861 57 R HN 0.605 nan 8.270 nan 0.000 0.440 58 D N -0.633 119.845 120.400 0.130 0.000 2.117 58 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 58 D C 1.766 178.132 176.300 0.109 0.000 0.982 58 D CA 1.468 55.539 54.000 0.119 0.000 0.828 58 D CB -0.615 40.253 40.800 0.112 0.000 0.967 58 D HN 0.463 nan 8.370 nan 0.000 0.464 59 G N 0.123 108.985 108.800 0.103 0.000 2.513 59 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 59 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 59 G C 1.630 176.583 174.900 0.089 0.000 1.160 59 G CA 1.022 46.164 45.100 0.070 0.000 0.767 59 G HN 0.314 nan 8.290 nan 0.000 0.571 60 Y N 1.868 122.183 120.300 0.025 0.000 2.181 60 Y HA -0.049 4.501 4.550 -0.001 0.000 0.288 60 Y C 2.841 178.758 175.900 0.028 0.000 1.146 60 Y CA 1.757 59.872 58.100 0.025 0.000 1.164 60 Y CB -0.497 37.981 38.460 0.031 0.000 0.982 60 Y HN 0.144 nan 8.280 nan 0.000 0.515 61 G N 0.242 109.154 108.800 0.187 0.000 2.446 61 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 61 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 61 G C 1.680 176.583 174.900 0.005 0.000 1.168 61 G CA 1.404 46.566 45.100 0.104 0.000 0.771 61 G HN 0.492 nan 8.290 nan 0.000 0.551 62 I N 0.065 120.637 120.570 0.004 0.000 2.252 62 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 62 I C 2.958 179.040 176.117 -0.058 0.000 1.102 62 I CA 0.657 61.946 61.300 -0.018 0.000 1.385 62 I CB -0.107 37.887 38.000 -0.011 0.000 1.064 62 I HN -0.022 nan 8.210 nan 0.000 0.414 63 R N 0.247 120.688 120.500 -0.100 0.000 2.081 63 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 63 R C 2.375 178.570 176.300 -0.176 0.000 1.131 63 R CA 1.431 57.446 56.100 -0.143 0.000 0.960 63 R CB -1.406 28.782 30.300 -0.186 0.000 0.856 63 R HN 0.408 nan 8.270 nan 0.000 0.436 64 C N 0.209 119.362 119.300 -0.244 0.000 2.432 64 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 64 C C 2.903 177.840 174.990 -0.088 0.000 1.249 64 C CA 0.775 59.677 59.018 -0.194 0.000 1.725 64 C CB -1.129 26.496 27.740 -0.191 0.000 2.028 64 C HN 0.559 nan 8.230 nan 0.000 0.477 65 A N 0.287 123.072 122.820 -0.057 0.000 1.877 65 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 65 A C 2.101 179.671 177.584 -0.024 0.000 1.186 65 A CA 1.489 53.511 52.037 -0.025 0.000 0.620 65 A CB -0.683 18.311 19.000 -0.008 0.000 0.822 65 A HN 0.610 nan 8.150 nan 0.000 0.443 66 L N -0.031 121.174 121.223 -0.030 0.000 2.131 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 66 L C 2.527 179.382 176.870 -0.026 0.000 1.092 66 L CA 1.696 56.524 54.840 -0.021 0.000 0.759 66 L CB -0.543 41.501 42.059 -0.024 0.000 0.903 66 L HN 0.656 nan 8.230 nan 0.000 0.435 67 T N -5.958 108.571 114.554 -0.042 0.000 3.144 67 T HA 0.101 4.451 4.350 -0.000 0.000 0.249 67 T C 0.976 175.658 174.700 -0.030 0.000 1.089 67 T CA 0.058 62.135 62.100 -0.039 0.000 0.989 67 T CB 0.200 69.035 68.868 -0.055 0.000 0.992 67 T HN 0.074 nan 8.240 nan 0.000 0.540 68 S N 1.819 117.504 115.700 -0.025 0.000 2.711 68 S HA 0.309 4.778 4.470 -0.000 0.000 0.247 68 S C -0.077 174.518 174.600 -0.008 0.000 1.079 68 S CA -0.432 57.759 58.200 -0.015 0.000 1.050 68 S CB -0.173 63.018 63.200 -0.015 0.000 0.885 68 S HN 0.549 nan 8.310 nan 0.000 0.498 69 D N 1.457 121.854 120.400 -0.006 0.000 2.800 69 D HA -0.177 4.462 4.640 -0.000 0.000 0.232 69 D C -0.698 175.603 176.300 0.002 0.000 1.137 69 D CA 0.685 54.684 54.000 -0.000 0.000 0.718 69 D CB -1.423 39.377 40.800 -0.001 0.000 1.084 69 D HN 0.550 nan 8.370 nan 0.000 0.432 70 I N 0.643 121.215 120.570 0.003 0.000 2.439 70 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 70 I C 0.698 176.823 176.117 0.014 0.000 1.021 70 I CA -1.003 60.301 61.300 0.007 0.000 1.091 70 I CB 1.577 39.581 38.000 0.006 0.000 1.242 70 I HN -0.103 nan 8.210 nan 0.000 0.439 71 E N 4.644 124.855 120.200 0.019 0.000 2.374 71 E HA 0.415 4.764 4.350 -0.000 0.000 0.260 71 E C -0.892 175.732 176.600 0.041 0.000 1.101 71 E CA -0.176 56.248 56.400 0.039 0.000 0.907 71 E CB 2.167 31.884 29.700 0.029 0.000 1.014 71 E HN 0.231 nan 8.360 nan 0.000 0.427 72 V N 1.162 121.121 119.914 0.075 0.000 2.577 72 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 72 V C -0.316 175.847 176.094 0.116 0.000 1.042 72 V CA -0.726 61.612 62.300 0.064 0.000 0.872 72 V CB 1.603 33.448 31.823 0.037 0.000 0.998 72 V HN 0.743 nan 8.190 nan 0.000 0.423 73 A N 5.273 128.152 122.820 0.100 0.000 2.423 73 A HA 0.983 5.303 4.320 -0.000 0.000 0.304 73 A C -1.126 176.528 177.584 0.118 0.000 1.104 73 A CA -0.668 51.469 52.037 0.167 0.000 0.757 73 A CB 1.560 20.679 19.000 0.199 0.000 1.313 73 A HN 0.734 nan 8.150 nan 0.000 0.423 74 I N 0.998 121.671 120.570 0.170 0.000 2.498 74 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 74 I C -1.125 175.127 176.117 0.225 0.000 1.032 74 I CA -0.332 61.046 61.300 0.129 0.000 1.073 74 I CB 1.914 39.973 38.000 0.099 0.000 1.251 74 I HN 0.475 nan 8.210 nan 0.000 0.426 75 I N 4.733 125.399 120.570 0.161 0.000 2.447 75 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 75 I C -0.346 175.865 176.117 0.157 0.000 1.023 75 I CA -0.327 61.092 61.300 0.199 0.000 1.083 75 I CB 2.133 40.241 38.000 0.180 0.000 1.245 75 I HN 0.449 nan 8.210 nan 0.000 0.434 76 T N 2.793 117.440 114.554 0.155 0.000 2.909 76 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 76 T C 0.902 175.666 174.700 0.108 0.000 1.073 76 T CA -0.192 61.981 62.100 0.123 0.000 0.999 76 T CB 1.804 70.741 68.868 0.115 0.000 1.098 76 T HN 0.734 nan 8.240 nan 0.000 0.477 77 G N 2.651 111.503 108.800 0.087 0.000 2.430 77 G HA2 0.083 4.042 3.960 -0.000 0.000 0.216 77 G HA3 0.083 4.042 3.960 -0.000 0.000 0.216 77 G C 0.765 175.702 174.900 0.062 0.000 1.146 77 G CA 0.222 45.364 45.100 0.069 0.000 0.793 77 G HN 0.646 nan 8.290 nan 0.000 0.537 78 R N -0.354 120.184 120.500 0.063 0.000 2.583 78 R HA 0.562 4.902 4.340 -0.000 0.000 0.268 78 R C -0.426 175.913 176.300 0.065 0.000 1.101 78 R CA -0.343 55.791 56.100 0.056 0.000 1.180 78 R CB 0.689 31.019 30.300 0.051 0.000 1.128 78 R HN 0.064 nan 8.270 nan 0.000 0.568 79 K N 0.206 120.640 120.400 0.057 0.000 2.507 79 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 79 K C -2.059 174.573 176.600 0.054 0.000 0.943 79 K CA -0.458 55.863 56.287 0.057 0.000 0.794 79 K CB 1.964 34.494 32.500 0.050 0.000 1.188 79 K HN 0.698 nan 8.250 nan 0.000 0.428 80 A N 3.369 126.225 122.820 0.061 0.000 2.540 80 A HA 0.281 4.601 4.320 -0.000 0.000 0.297 80 A C -0.107 177.513 177.584 0.059 0.000 1.056 80 A CA -0.707 51.367 52.037 0.061 0.000 0.700 80 A CB 1.678 20.723 19.000 0.075 0.000 1.280 80 A HN 0.801 nan 8.150 nan 0.000 0.398 81 K N 1.608 122.036 120.400 0.047 0.000 2.103 81 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 81 K C 1.690 178.320 176.600 0.049 0.000 1.048 81 K CA 2.730 59.039 56.287 0.037 0.000 0.930 81 K CB -0.766 31.751 32.500 0.027 0.000 0.716 81 K HN 1.073 nan 8.250 nan 0.000 0.444 82 L N -1.433 119.835 121.223 0.076 0.000 2.129 82 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 82 L C 1.858 178.807 176.870 0.132 0.000 1.087 82 L CA 1.589 56.496 54.840 0.111 0.000 0.757 82 L CB -1.056 41.093 42.059 0.149 0.000 0.896 82 L HN -0.048 nan 8.230 nan 0.000 0.434 83 V N 0.246 120.245 119.914 0.141 0.000 2.453 83 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 83 V C 2.664 178.761 176.094 0.005 0.000 1.048 83 V CA 1.900 64.277 62.300 0.128 0.000 1.049 83 V CB -0.715 31.207 31.823 0.166 0.000 0.672 83 V HN 0.536 nan 8.190 nan 0.000 0.457 84 E N 0.197 120.401 120.200 0.007 0.000 2.085 84 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 84 E C 1.935 178.505 176.600 -0.050 0.000 0.994 84 E CA 1.635 58.018 56.400 -0.027 0.000 0.801 84 E CB -0.246 29.443 29.700 -0.019 0.000 0.743 84 E HN 0.595 nan 8.360 nan 0.000 0.453 85 D N 0.193 120.571 120.400 -0.036 0.000 2.117 85 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 85 D C 1.954 178.192 176.300 -0.103 0.000 0.987 85 D CA 0.938 54.910 54.000 -0.048 0.000 0.829 85 D CB -0.176 40.616 40.800 -0.014 0.000 0.961 85 D HN -0.042 nan 8.370 nan 0.000 0.460 86 R N 0.574 120.969 120.500 -0.176 0.000 2.081 86 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 86 R C 2.121 178.256 176.300 -0.274 0.000 1.131 86 R CA 1.255 57.137 56.100 -0.365 0.000 0.960 86 R CB -0.986 28.770 30.300 -0.906 0.000 0.856 86 R HN 0.173 nan 8.270 nan 0.000 0.436 87 C N -0.083 119.099 119.300 -0.196 0.000 2.425 87 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 87 C C 2.768 177.693 174.990 -0.109 0.000 1.280 87 C CA 0.779 59.716 59.018 -0.134 0.000 1.744 87 C CB -1.288 26.395 27.740 -0.095 0.000 1.989 87 C HN 0.674 nan 8.230 nan 0.000 0.491 88 A N 0.189 122.950 122.820 -0.097 0.000 1.902 88 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 88 A C 2.188 179.727 177.584 -0.074 0.000 1.181 88 A CA 2.469 54.460 52.037 -0.077 0.000 0.623 88 A CB -1.108 17.854 19.000 -0.063 0.000 0.818 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 T N 0.314 114.816 114.554 -0.086 0.000 2.720 89 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 89 T C 1.586 176.242 174.700 -0.072 0.000 1.037 89 T CA 1.597 63.651 62.100 -0.076 0.000 1.144 89 T CB -0.294 68.520 68.868 -0.090 0.000 0.864 89 T HN 0.375 nan 8.240 nan 0.000 0.444 90 L N -0.105 121.064 121.223 -0.091 0.000 2.567 90 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 90 L C 1.790 178.621 176.870 -0.065 0.000 1.119 90 L CA 0.275 55.069 54.840 -0.078 0.000 0.871 90 L CB -0.232 41.771 42.059 -0.093 0.000 1.036 90 L HN 0.482 nan 8.230 nan 0.000 0.459 91 G N 1.401 110.161 108.800 -0.066 0.000 2.176 91 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.252 91 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.252 91 G C 0.155 175.021 174.900 -0.058 0.000 1.024 91 G CA -0.178 44.886 45.100 -0.060 0.000 0.755 91 G HN 0.295 nan 8.290 nan 0.000 0.507 92 I N 1.287 121.820 120.570 -0.062 0.000 2.416 92 I HA 0.308 4.477 4.170 -0.000 0.000 0.288 92 I C 1.668 177.730 176.117 -0.091 0.000 1.051 92 I CA 0.627 61.899 61.300 -0.048 0.000 1.375 92 I CB 1.252 39.231 38.000 -0.034 0.000 1.407 92 I HN 0.264 nan 8.210 nan 0.000 0.516 93 T N 0.056 114.522 114.554 -0.146 0.000 3.040 93 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 93 T C 0.294 174.710 174.700 -0.474 0.000 1.005 93 T CA -0.072 61.840 62.100 -0.312 0.000 0.906 93 T CB -0.239 68.399 68.868 -0.384 0.000 1.082 93 T HN 0.529 nan 8.240 nan 0.000 0.531 94 H N 1.005 120.052 119.070 -0.039 0.000 2.697 94 H HA 0.650 5.205 4.556 -0.000 0.000 0.270 94 H C -1.237 174.067 175.328 -0.040 0.000 1.188 94 H CA -0.772 55.253 56.048 -0.038 0.000 1.322 94 H CB 1.011 30.822 29.762 0.081 0.000 1.405 94 H HN 0.127 nan 8.280 nan 0.000 0.502 95 L N 3.413 124.555 121.223 -0.134 0.000 2.356 95 L HA 0.443 4.782 4.340 -0.000 0.000 0.277 95 L C -1.815 174.907 176.870 -0.248 0.000 0.996 95 L CA -0.721 54.073 54.840 -0.078 0.000 0.822 95 L CB 0.588 42.609 42.059 -0.063 0.000 1.256 95 L HN 0.388 nan 8.230 nan 0.000 0.413 96 Y N 3.842 124.185 120.300 0.071 0.000 2.338 96 Y HA 0.603 5.153 4.550 -0.001 0.000 0.328 96 Y C -0.029 175.910 175.900 0.065 0.000 0.965 96 Y CA -0.522 57.619 58.100 0.069 0.000 1.208 96 Y CB 1.558 40.068 38.460 0.083 0.000 1.132 96 Y HN 0.541 nan 8.280 nan 0.000 0.469 97 Q N 0.626 120.524 119.800 0.163 0.000 2.359 97 Q HA 0.553 4.893 4.340 -0.000 0.000 0.275 97 Q C 0.537 176.602 176.000 0.108 0.000 1.082 97 Q CA -0.640 55.235 55.803 0.121 0.000 0.849 97 Q CB 2.255 31.041 28.738 0.080 0.000 1.377 97 Q HN 0.957 nan 8.270 nan 0.000 0.452 98 G N 1.235 110.088 108.800 0.087 0.000 2.225 98 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 98 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 98 G C -0.137 174.809 174.900 0.075 0.000 1.024 98 G CA 0.842 45.985 45.100 0.071 0.000 0.784 98 G HN 0.419 nan 8.290 nan 0.000 0.507 99 Q N -0.157 119.696 119.800 0.089 0.000 2.401 99 Q HA 0.716 5.056 4.340 -0.000 0.000 0.260 99 Q C 0.945 176.986 176.000 0.067 0.000 1.034 99 Q CA -0.009 55.845 55.803 0.085 0.000 0.737 99 Q CB 1.157 29.966 28.738 0.119 0.000 1.227 99 Q HN 0.071 nan 8.270 nan 0.000 0.488 100 S N 2.470 118.199 115.700 0.048 0.000 2.503 100 S HA 0.094 4.564 4.470 -0.000 0.000 0.215 100 S C 0.389 175.002 174.600 0.020 0.000 1.003 100 S CA -0.137 58.084 58.200 0.036 0.000 0.910 100 S CB 0.169 63.386 63.200 0.029 0.000 0.790 100 S HN 0.614 nan 8.310 nan 0.000 0.514 101 N N 2.417 121.128 118.700 0.018 0.000 2.663 101 N HA 0.160 4.900 4.740 -0.000 0.000 0.250 101 N C 0.560 176.070 175.510 -0.000 0.000 1.129 101 N CA 0.041 53.093 53.050 0.003 0.000 0.995 101 N CB 0.238 38.727 38.487 0.004 0.000 1.324 101 N HN 0.161 nan 8.380 nan 0.000 0.512 102 K N 2.086 122.477 120.400 -0.015 0.000 2.288 102 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 102 K C 1.387 177.974 176.600 -0.021 0.000 1.048 102 K CA 0.567 56.846 56.287 -0.013 0.000 0.956 102 K CB 0.232 32.723 32.500 -0.015 0.000 0.746 102 K HN 0.480 nan 8.250 nan 0.000 0.461 103 L N 0.894 122.096 121.223 -0.035 0.000 2.187 103 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 103 L C 2.181 179.088 176.870 0.061 0.000 1.100 103 L CA 1.041 55.900 54.840 0.032 0.000 0.765 103 L CB -0.473 41.582 42.059 -0.005 0.000 0.904 103 L HN 0.178 nan 8.230 nan 0.000 0.437 104 I N -0.218 120.358 120.570 0.010 0.000 2.163 104 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 104 I C 2.814 178.892 176.117 -0.064 0.000 1.081 104 I CA 1.208 62.503 61.300 -0.009 0.000 1.353 104 I CB -0.485 37.519 38.000 0.006 0.000 1.054 104 I HN 0.178 nan 8.210 nan 0.000 0.407 105 A N 0.562 123.300 122.820 -0.138 0.000 1.933 105 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 105 A C 2.299 179.621 177.584 -0.436 0.000 1.175 105 A CA 1.357 53.098 52.037 -0.494 0.000 0.628 105 A CB -1.046 17.578 19.000 -0.626 0.000 0.814 105 A HN 0.489 nan 8.150 nan 0.000 0.444 106 F N 0.975 120.743 119.950 -0.303 0.000 2.134 106 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 106 F C 2.548 178.255 175.800 -0.155 0.000 1.097 106 F CA 1.840 59.721 58.000 -0.198 0.000 1.264 106 F CB -0.040 38.877 39.000 -0.138 0.000 1.001 106 F HN 0.216 nan 8.300 nan 0.000 0.479 107 S N -0.108 115.464 115.700 -0.213 0.000 2.355 107 S HA -0.253 4.217 4.470 -0.000 0.000 0.222 107 S C 1.570 176.043 174.600 -0.212 0.000 1.031 107 S CA 1.577 59.621 58.200 -0.261 0.000 0.993 107 S CB -0.583 62.550 63.200 -0.112 0.000 0.859 107 S HN 0.577 nan 8.310 nan 0.000 0.453 108 D N 1.111 121.427 120.400 -0.140 0.000 2.133 108 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 108 D C 1.890 178.161 176.300 -0.048 0.000 0.997 108 D CA 1.017 54.987 54.000 -0.050 0.000 0.840 108 D CB -0.211 40.619 40.800 0.050 0.000 0.947 108 D HN 0.247 nan 8.370 nan 0.000 0.452 109 L N -0.163 120.984 121.223 -0.127 0.000 1.994 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 109 L C 2.521 179.287 176.870 -0.173 0.000 1.071 109 L CA 0.847 55.628 54.840 -0.099 0.000 0.745 109 L CB -0.300 41.683 42.059 -0.127 0.000 0.892 109 L HN 0.241 nan 8.230 nan 0.000 0.431 110 L N -0.297 120.746 121.223 -0.300 0.000 2.079 110 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 110 L C 3.078 179.840 176.870 -0.179 0.000 1.081 110 L CA 1.743 56.406 54.840 -0.294 0.000 0.752 110 L CB -1.166 40.616 42.059 -0.462 0.000 0.896 110 L HN 0.390 nan 8.230 nan 0.000 0.433 111 E N 0.945 121.055 120.200 -0.150 0.000 2.028 111 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 111 E C 2.139 178.707 176.600 -0.053 0.000 0.988 111 E CA 1.548 57.895 56.400 -0.088 0.000 0.799 111 E CB -0.499 29.161 29.700 -0.067 0.000 0.755 111 E HN 0.466 nan 8.360 nan 0.000 0.447 112 K N -0.604 119.776 120.400 -0.033 0.000 2.063 112 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 112 K C 2.192 178.783 176.600 -0.015 0.000 1.048 112 K CA 1.516 57.804 56.287 0.002 0.000 0.928 112 K CB -0.171 32.362 32.500 0.055 0.000 0.713 112 K HN 0.323 nan 8.250 nan 0.000 0.442 113 L N -0.226 120.961 121.223 -0.059 0.000 2.585 113 L HA 0.189 4.529 4.340 -0.000 0.000 0.226 113 L C 0.429 177.266 176.870 -0.055 0.000 1.113 113 L CA -0.111 54.690 54.840 -0.064 0.000 0.876 113 L CB 0.121 42.105 42.059 -0.124 0.000 1.072 113 L HN 0.136 nan 8.230 nan 0.000 0.468 114 A N 1.443 124.227 122.820 -0.061 0.000 2.610 114 A HA -0.246 4.073 4.320 -0.000 0.000 0.299 114 A C -0.029 177.520 177.584 -0.057 0.000 1.487 114 A CA 0.756 52.759 52.037 -0.056 0.000 0.743 114 A CB -2.105 16.874 19.000 -0.036 0.000 1.070 114 A HN 0.451 nan 8.150 nan 0.000 0.439 115 I N -0.306 120.218 120.570 -0.078 0.000 2.474 115 I HA 0.700 4.870 4.170 -0.000 0.000 0.294 115 I C 0.522 176.593 176.117 -0.077 0.000 1.005 115 I CA -0.375 60.886 61.300 -0.066 0.000 1.113 115 I CB 1.700 39.663 38.000 -0.061 0.000 1.289 115 I HN 0.776 nan 8.210 nan 0.000 0.436 116 A N 8.815 131.606 122.820 -0.048 0.000 2.371 116 A HA 0.453 4.773 4.320 -0.000 0.000 0.257 116 A C -1.778 175.796 177.584 -0.016 0.000 1.089 116 A CA -1.220 50.793 52.037 -0.039 0.000 0.794 116 A CB -0.157 18.831 19.000 -0.021 0.000 1.029 116 A HN 0.678 nan 8.150 nan 0.000 0.488 117 P HA -0.216 nan 4.420 nan 0.000 0.218 117 P C 0.976 178.327 177.300 0.085 0.000 1.148 117 P CA 1.537 64.695 63.100 0.096 0.000 0.822 117 P CB 0.068 31.850 31.700 0.137 0.000 0.784 118 E N -0.238 119.988 120.200 0.043 0.000 2.418 118 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 118 E C 0.608 177.228 176.600 0.033 0.000 1.026 118 E CA 0.742 57.163 56.400 0.034 0.000 0.862 118 E CB -0.875 28.837 29.700 0.020 0.000 0.799 118 E HN 0.260 nan 8.360 nan 0.000 0.518 119 N N 0.944 119.662 118.700 0.031 0.000 2.279 119 N HA 0.132 4.872 4.740 -0.000 0.000 0.226 119 N C -0.692 174.843 175.510 0.041 0.000 1.126 119 N CA 0.019 53.084 53.050 0.026 0.000 0.846 119 N CB 1.451 39.944 38.487 0.010 0.000 1.050 119 N HN -0.028 nan 8.380 nan 0.000 0.502 120 V N 0.641 120.597 119.914 0.071 0.000 2.555 120 V HA 0.722 4.842 4.120 -0.000 0.000 0.302 120 V C -0.084 176.072 176.094 0.104 0.000 1.038 120 V CA -1.146 61.218 62.300 0.108 0.000 0.887 120 V CB 1.701 33.648 31.823 0.206 0.000 0.991 120 V HN 0.129 nan 8.190 nan 0.000 0.434 121 A N 4.028 126.906 122.820 0.097 0.000 2.325 121 A HA 0.854 5.174 4.320 -0.000 0.000 0.333 121 A C -1.512 176.154 177.584 0.137 0.000 1.155 121 A CA -0.549 51.548 52.037 0.100 0.000 0.814 121 A CB 1.138 20.177 19.000 0.066 0.000 1.206 121 A HN 0.904 nan 8.150 nan 0.000 0.482 122 Y N 1.381 121.687 120.300 0.010 0.000 2.386 122 Y HA 0.525 5.075 4.550 -0.001 0.000 0.334 122 Y C -1.107 174.807 175.900 0.024 0.000 1.002 122 Y CA -0.649 57.448 58.100 -0.005 0.000 1.068 122 Y CB 2.040 40.448 38.460 -0.086 0.000 1.203 122 Y HN 0.492 nan 8.280 nan 0.000 0.443 123 V N 6.003 125.838 119.914 -0.133 0.000 2.357 123 V HA 0.817 4.937 4.120 -0.000 0.000 0.284 123 V C 0.219 176.326 176.094 0.021 0.000 1.018 123 V CA -0.120 62.188 62.300 0.013 0.000 0.841 123 V CB 0.840 32.651 31.823 -0.020 0.000 0.991 123 V HN 0.940 nan 8.190 nan 0.000 0.437 124 G N 2.476 111.416 108.800 0.234 0.000 2.730 124 G HA2 0.673 4.633 3.960 -0.000 0.000 0.289 124 G HA3 0.673 4.633 3.960 -0.000 0.000 0.289 124 G C -0.351 174.646 174.900 0.161 0.000 1.341 124 G CA 0.050 45.311 45.100 0.268 0.000 0.932 124 G HN 0.626 nan 8.290 nan 0.000 0.481 125 D N -1.644 118.840 120.400 0.140 0.000 2.460 125 D HA 0.141 4.780 4.640 -0.000 0.000 0.263 125 D C -0.662 175.702 176.300 0.107 0.000 1.209 125 D CA 0.082 54.142 54.000 0.101 0.000 0.818 125 D CB 1.042 41.885 40.800 0.072 0.000 1.239 125 D HN 0.238 nan 8.370 nan 0.000 0.530 126 D N -0.227 120.236 120.400 0.104 0.000 2.579 126 D HA 0.347 4.987 4.640 -0.000 0.000 0.257 126 D C 1.384 177.709 176.300 0.042 0.000 1.176 126 D CA -0.657 53.381 54.000 0.064 0.000 0.914 126 D CB 1.985 42.810 40.800 0.041 0.000 1.431 126 D HN -0.158 nan 8.370 nan 0.000 0.454 127 L N 0.981 122.179 121.223 -0.041 0.000 2.191 127 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 127 L C 2.277 179.171 176.870 0.039 0.000 1.103 127 L CA 0.511 55.339 54.840 -0.021 0.000 0.769 127 L CB -0.307 41.680 42.059 -0.120 0.000 0.908 127 L HN 0.446 nan 8.230 nan 0.000 0.438 128 I N 0.427 121.007 120.570 0.015 0.000 2.423 128 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 128 I C 1.883 178.004 176.117 0.008 0.000 1.151 128 I CA 1.597 62.907 61.300 0.016 0.000 1.421 128 I CB -0.353 37.658 38.000 0.018 0.000 1.079 128 I HN 0.242 nan 8.210 nan 0.000 0.431 129 D N -0.798 119.626 120.400 0.040 0.000 2.277 129 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 129 D C 1.801 178.003 176.300 -0.164 0.000 0.962 129 D CA 0.556 54.535 54.000 -0.036 0.000 0.865 129 D CB -0.385 40.510 40.800 0.159 0.000 0.939 129 D HN 0.593 nan 8.370 nan 0.000 0.510 130 W N 2.113 123.299 121.300 -0.189 0.000 2.355 130 W HA -0.113 4.546 4.660 -0.001 0.000 0.309 130 W C -1.228 175.146 176.519 -0.242 0.000 1.206 130 W CA 0.924 58.153 57.345 -0.193 0.000 1.284 130 W CB -0.975 28.413 29.460 -0.119 0.000 1.145 130 W HN 0.019 nan 8.180 nan 0.000 0.502 131 P HA -0.211 nan 4.420 nan 0.000 0.216 131 P C 1.756 178.671 177.300 -0.642 0.000 1.150 131 P CA 2.056 64.873 63.100 -0.472 0.000 0.843 131 P CB -0.244 31.314 31.700 -0.236 0.000 0.787 132 V N -1.375 118.099 119.914 -0.735 0.000 2.407 132 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 132 V C 2.376 177.830 176.094 -1.066 0.000 1.041 132 V CA 1.653 63.333 62.300 -1.033 0.000 1.040 132 V CB -1.131 29.999 31.823 -1.156 0.000 0.671 132 V HN 0.073 nan 8.190 nan 0.000 0.455 133 M N -0.189 118.798 119.600 -1.022 0.000 2.202 133 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 133 M C 2.195 177.942 176.300 -0.921 0.000 1.063 133 M CA 1.881 56.724 55.300 -0.760 0.000 1.097 133 M CB -0.473 31.889 32.600 -0.396 0.000 1.382 133 M HN 0.383 nan 8.290 nan 0.000 0.413 134 E N 0.623 119.982 120.200 -1.401 0.000 2.268 134 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 134 E C 1.498 177.770 176.600 -0.547 0.000 0.995 134 E CA 1.005 56.681 56.400 -1.207 0.000 0.836 134 E CB 0.217 29.183 29.700 -1.222 0.000 0.763 134 E HN 0.480 nan 8.360 nan 0.000 0.491 135 K N 0.131 120.238 120.400 -0.489 0.000 2.352 135 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 135 K C 0.719 177.253 176.600 -0.111 0.000 1.038 135 K CA 0.261 56.405 56.287 -0.239 0.000 1.023 135 K CB 0.969 33.370 32.500 -0.166 0.000 0.840 135 K HN 0.025 nan 8.250 nan 0.000 0.519 136 V N -1.951 117.860 119.914 -0.171 0.000 3.083 136 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 136 V C 1.356 177.449 176.094 -0.001 0.000 1.077 136 V CA -0.241 62.044 62.300 -0.025 0.000 1.073 136 V CB 1.160 32.971 31.823 -0.020 0.000 1.081 136 V HN 0.173 nan 8.190 nan 0.000 0.474 137 G N 1.149 109.972 108.800 0.038 0.000 2.408 137 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 137 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 137 G C 0.348 175.273 174.900 0.041 0.000 1.150 137 G CA 1.072 46.193 45.100 0.034 0.000 0.776 137 G HN 0.771 nan 8.290 nan 0.000 0.542 138 L N 1.760 123.015 121.223 0.053 0.000 2.427 138 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 138 L C -0.032 176.899 176.870 0.101 0.000 0.989 138 L CA -0.861 54.022 54.840 0.072 0.000 0.865 138 L CB 1.749 43.843 42.059 0.059 0.000 1.209 138 L HN 0.066 nan 8.230 nan 0.000 0.430 139 S N 3.743 119.513 115.700 0.116 0.000 2.499 139 S HA 0.841 5.311 4.470 -0.000 0.000 0.279 139 S C -0.398 174.325 174.600 0.204 0.000 1.219 139 S CA -0.631 57.664 58.200 0.158 0.000 1.062 139 S CB 1.553 64.851 63.200 0.164 0.000 0.978 139 S HN 0.369 nan 8.310 nan 0.000 0.489 140 V N 2.038 122.082 119.914 0.216 0.000 2.588 140 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 140 V C 0.120 176.312 176.094 0.163 0.000 1.042 140 V CA -0.777 61.642 62.300 0.197 0.000 0.877 140 V CB 1.420 33.364 31.823 0.200 0.000 0.996 140 V HN 1.197 nan 8.190 nan 0.000 0.425 141 A N 4.014 126.890 122.820 0.094 0.000 2.317 141 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 141 A C -0.074 177.506 177.584 -0.007 0.000 1.178 141 A CA -0.565 51.507 52.037 0.059 0.000 0.817 141 A CB 1.452 20.474 19.000 0.036 0.000 1.189 141 A HN 1.445 nan 8.150 nan 0.000 0.489 142 V N 0.634 120.552 119.914 0.008 0.000 2.963 142 V HA 0.468 4.587 4.120 -0.000 0.000 0.306 142 V C 1.454 177.519 176.094 -0.050 0.000 1.077 142 V CA 0.308 62.593 62.300 -0.024 0.000 1.124 142 V CB 0.171 31.994 31.823 -0.000 0.000 0.987 142 V HN 1.514 nan 8.190 nan 0.000 0.487 143 A N 2.533 125.311 122.820 -0.070 0.000 1.958 143 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 143 A C 1.480 179.033 177.584 -0.052 0.000 1.178 143 A CA 2.138 54.131 52.037 -0.074 0.000 0.642 143 A CB -0.816 18.147 19.000 -0.062 0.000 0.816 143 A HN 1.235 nan 8.150 nan 0.000 0.453 144 D N -1.091 119.289 120.400 -0.034 0.000 2.643 144 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 144 D C 0.375 176.665 176.300 -0.017 0.000 1.257 144 D CA 0.281 54.263 54.000 -0.030 0.000 0.831 144 D CB -0.688 40.098 40.800 -0.023 0.000 1.043 144 D HN 0.400 nan 8.370 nan 0.000 0.488 145 A N 0.581 123.396 122.820 -0.008 0.000 2.409 145 A HA 0.067 4.386 4.320 -0.000 0.000 0.246 145 A C 0.502 178.103 177.584 0.028 0.000 1.099 145 A CA -0.289 51.764 52.037 0.028 0.000 0.789 145 A CB -0.097 18.925 19.000 0.036 0.000 1.053 145 A HN 0.518 nan 8.150 nan 0.000 0.503 146 H N 0.950 120.010 119.070 -0.016 0.000 3.094 146 H HA 0.008 4.564 4.556 -0.001 0.000 0.320 146 H C -1.667 173.636 175.328 -0.042 0.000 1.000 146 H CA -0.665 55.367 56.048 -0.026 0.000 1.413 146 H CB 0.713 30.463 29.762 -0.021 0.000 1.405 146 H HN 0.223 nan 8.280 nan 0.000 0.586 147 P HA -0.130 nan 4.420 nan 0.000 0.219 147 P C 1.637 178.927 177.300 -0.017 0.000 1.146 147 P CA 1.024 64.023 63.100 -0.168 0.000 0.808 147 P CB 0.190 31.745 31.700 -0.242 0.000 0.779 148 L N -2.068 119.280 121.223 0.208 0.000 2.313 148 L HA -0.063 4.276 4.340 -0.000 0.000 0.214 148 L C 2.163 179.014 176.870 -0.032 0.000 1.119 148 L CA 0.502 55.404 54.840 0.104 0.000 0.809 148 L CB -0.545 41.591 42.059 0.128 0.000 0.933 148 L HN 0.013 nan 8.230 nan 0.000 0.449 149 L N -0.079 121.155 121.223 0.019 0.000 2.131 149 L HA -0.083 4.256 4.340 -0.000 0.000 0.206 149 L C 2.271 179.076 176.870 -0.109 0.000 1.087 149 L CA 1.407 56.198 54.840 -0.082 0.000 0.767 149 L CB -0.158 41.914 42.059 0.022 0.000 0.917 149 L HN 0.047 nan 8.230 nan 0.000 0.441 150 I N 0.462 120.997 120.570 -0.058 0.000 2.113 150 I HA -0.298 3.871 4.170 -0.000 0.000 0.242 150 I C -0.379 175.685 176.117 -0.089 0.000 1.057 150 I CA 1.766 63.027 61.300 -0.064 0.000 1.314 150 I CB -1.618 36.345 38.000 -0.061 0.000 1.022 150 I HN 0.293 nan 8.210 nan 0.000 0.408 151 P HA -0.084 nan 4.420 nan 0.000 0.230 151 P C 1.152 178.363 177.300 -0.148 0.000 1.158 151 P CA 1.164 64.198 63.100 -0.110 0.000 0.769 151 P CB -0.075 31.560 31.700 -0.108 0.000 0.807 152 R N -0.468 119.874 120.500 -0.263 0.000 2.161 152 R HA 0.229 4.569 4.340 -0.000 0.000 0.213 152 R C 1.092 177.331 176.300 -0.102 0.000 1.055 152 R CA 0.227 56.069 56.100 -0.430 0.000 0.996 152 R CB -0.365 29.200 30.300 -1.226 0.000 0.901 152 R HN 0.121 nan 8.270 nan 0.000 0.456 153 A N 1.375 124.203 122.820 0.014 0.000 2.351 153 A HA 0.075 4.395 4.320 -0.000 0.000 0.257 153 A C 0.256 177.927 177.584 0.145 0.000 1.087 153 A CA -0.524 51.616 52.037 0.172 0.000 0.798 153 A CB 0.461 19.543 19.000 0.136 0.000 1.033 153 A HN 0.037 nan 8.150 nan 0.000 0.488 154 D N -0.848 119.662 120.400 0.183 0.000 2.117 154 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 154 D C -0.242 176.184 176.300 0.211 0.000 0.987 154 D CA 2.074 56.173 54.000 0.166 0.000 0.829 154 D CB -0.010 40.881 40.800 0.153 0.000 0.961 154 D HN 0.526 nan 8.370 nan 0.000 0.460 155 Y N 0.177 120.511 120.300 0.057 0.000 2.457 155 Y HA 0.381 4.931 4.550 0.000 0.000 0.343 155 Y C -1.293 174.626 175.900 0.033 0.000 0.994 155 Y CA -1.069 57.053 58.100 0.037 0.000 1.031 155 Y CB 1.603 40.081 38.460 0.030 0.000 1.246 155 Y HN -0.395 nan 8.280 nan 0.000 0.449 156 V N 5.449 125.018 119.914 -0.576 0.000 2.398 156 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 156 V C 0.101 175.640 176.094 -0.924 0.000 1.026 156 V CA -0.605 61.387 62.300 -0.512 0.000 0.868 156 V CB 1.432 33.091 31.823 -0.273 0.000 0.982 156 V HN 0.898 nan 8.190 nan 0.000 0.443 157 T N 2.555 116.763 114.554 -0.576 0.000 2.900 157 T HA 0.197 4.547 4.350 -0.000 0.000 0.307 157 T C 1.050 175.586 174.700 -0.272 0.000 1.065 157 T CA -0.237 61.611 62.100 -0.419 0.000 1.105 157 T CB 0.928 69.705 68.868 -0.151 0.000 0.979 157 T HN 0.513 nan 8.240 nan 0.000 0.544 158 R N 0.744 121.145 120.500 -0.166 0.000 2.115 158 R HA 0.238 4.578 4.340 -0.000 0.000 0.226 158 R C 0.623 176.903 176.300 -0.032 0.000 1.100 158 R CA 0.727 56.794 56.100 -0.055 0.000 0.980 158 R CB -0.233 30.105 30.300 0.063 0.000 0.875 158 R HN 0.618 nan 8.270 nan 0.000 0.445 159 I N 0.669 121.205 120.570 -0.056 0.000 2.440 159 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 159 I C 0.546 176.649 176.117 -0.023 0.000 0.995 159 I CA -1.388 59.903 61.300 -0.015 0.000 1.306 159 I CB 0.946 38.945 38.000 -0.001 0.000 1.407 159 I HN 0.056 nan 8.210 nan 0.000 0.501 160 A N 4.249 127.067 122.820 -0.003 0.000 2.346 160 A HA 0.564 4.883 4.320 -0.000 0.000 0.252 160 A C 0.779 178.365 177.584 0.004 0.000 1.089 160 A CA -0.096 51.938 52.037 -0.005 0.000 0.797 160 A CB -0.074 18.925 19.000 -0.000 0.000 1.047 160 A HN 0.900 nan 8.150 nan 0.000 0.494 161 G N -0.980 107.823 108.800 0.005 0.000 2.353 161 G HA2 0.486 4.446 3.960 -0.000 0.000 0.239 161 G HA3 0.486 4.446 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 0.526 45.634 45.100 0.014 0.000 0.884 161 G HN 2.325 nan 8.290 nan 0.000 0.537 162 G N 1.971 110.788 108.800 0.029 0.000 2.184 162 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 162 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 162 G C 1.215 176.140 174.900 0.042 0.000 0.975 162 G CA 0.619 45.739 45.100 0.033 0.000 0.642 162 G HN 0.741 nan 8.290 nan 0.000 0.536 163 R N -0.276 120.248 120.500 0.040 0.000 2.476 163 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 163 R C 1.575 177.910 176.300 0.058 0.000 0.941 163 R CA 0.837 56.965 56.100 0.045 0.000 1.088 163 R CB 0.836 31.158 30.300 0.037 0.000 1.216 163 R HN 1.297 nan 8.270 nan 0.000 0.533 164 G N 0.328 109.163 108.800 0.059 0.000 2.155 164 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.130 164 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.130 164 G C 0.871 175.787 174.900 0.028 0.000 1.027 164 G CA 0.088 45.230 45.100 0.069 0.000 0.705 164 G HN 0.286 nan 8.290 nan 0.000 0.496 165 A N -0.111 122.715 122.820 0.009 0.000 1.908 165 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 165 A C 2.548 180.125 177.584 -0.011 0.000 1.181 165 A CA 2.692 54.714 52.037 -0.024 0.000 0.627 165 A CB -0.413 18.581 19.000 -0.010 0.000 0.818 165 A HN 1.075 nan 8.150 nan 0.000 0.445 166 V N -0.055 119.873 119.914 0.023 0.000 2.307 166 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 166 V C 2.637 178.756 176.094 0.041 0.000 1.045 166 V CA 2.249 64.568 62.300 0.033 0.000 1.024 166 V CB -0.816 31.035 31.823 0.047 0.000 0.651 166 V HN 0.652 nan 8.190 nan 0.000 0.449 167 R N 1.020 121.560 120.500 0.066 0.000 2.103 167 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 167 R C 2.223 178.573 176.300 0.083 0.000 1.142 167 R CA 2.386 58.551 56.100 0.108 0.000 0.960 167 R CB -0.753 29.640 30.300 0.154 0.000 0.858 167 R HN 0.678 nan 8.270 nan 0.000 0.439 168 E N -0.723 119.442 120.200 -0.059 0.000 2.085 168 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 168 E C 1.690 178.218 176.600 -0.120 0.000 0.994 168 E CA 1.708 57.895 56.400 -0.354 0.000 0.801 168 E CB 0.040 29.311 29.700 -0.715 0.000 0.743 168 E HN 0.254 nan 8.360 nan 0.000 0.453 169 V N 0.425 120.320 119.914 -0.031 0.000 2.379 169 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 169 V C 2.568 178.671 176.094 0.015 0.000 1.044 169 V CA 1.511 63.816 62.300 0.009 0.000 1.036 169 V CB -0.452 31.395 31.823 0.041 0.000 0.664 169 V HN 0.537 nan 8.190 nan 0.000 0.453 170 C N 0.258 119.580 119.300 0.036 0.000 2.413 170 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 170 C C 2.569 177.598 174.990 0.065 0.000 1.236 170 C CA 1.070 60.116 59.018 0.047 0.000 1.735 170 C CB -1.070 26.706 27.740 0.060 0.000 2.031 170 C HN 0.593 nan 8.230 nan 0.000 0.474 171 D N 0.471 120.938 120.400 0.111 0.000 2.123 171 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 171 D C 1.880 178.239 176.300 0.098 0.000 0.992 171 D CA 0.987 55.077 54.000 0.151 0.000 0.833 171 D CB -0.561 40.421 40.800 0.304 0.000 0.954 171 D HN 0.372 nan 8.370 nan 0.000 0.455 172 L N 0.551 121.803 121.223 0.050 0.000 2.005 172 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 172 L C 2.209 179.065 176.870 -0.025 0.000 1.072 172 L CA 1.409 56.235 54.840 -0.022 0.000 0.744 172 L CB -0.587 41.383 42.059 -0.148 0.000 0.895 172 L HN 0.008 nan 8.230 nan 0.000 0.433 173 L N -1.167 120.046 121.223 -0.016 0.000 2.012 173 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 173 L C 2.580 179.452 176.870 0.004 0.000 1.073 173 L CA 1.444 56.279 54.840 -0.009 0.000 0.748 173 L CB -0.762 41.297 42.059 0.000 0.000 0.891 173 L HN 0.317 nan 8.230 nan 0.000 0.431 174 L N -0.630 120.603 121.223 0.017 0.000 2.046 174 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 174 L C 2.610 179.493 176.870 0.021 0.000 1.077 174 L CA 0.883 55.736 54.840 0.022 0.000 0.747 174 L CB -0.480 41.600 42.059 0.035 0.000 0.896 174 L HN 0.248 nan 8.230 nan 0.000 0.432 175 L N 0.298 121.536 121.223 0.025 0.000 1.994 175 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 175 L C 2.651 179.526 176.870 0.008 0.000 1.071 175 L CA 2.077 56.929 54.840 0.021 0.000 0.745 175 L CB -0.714 41.361 42.059 0.027 0.000 0.892 175 L HN 0.144 nan 8.230 nan 0.000 0.431 176 A N -1.175 121.644 122.820 -0.002 0.000 1.978 176 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 176 A C 2.083 179.666 177.584 -0.002 0.000 1.170 176 A CA 1.923 53.955 52.037 -0.008 0.000 0.636 176 A CB -0.570 18.418 19.000 -0.020 0.000 0.810 176 A HN 0.729 nan 8.150 nan 0.000 0.448 177 Q N -1.509 118.292 119.800 0.001 0.000 2.320 177 Q HA 0.311 4.650 4.340 -0.000 0.000 0.201 177 Q C 0.873 176.876 176.000 0.005 0.000 0.910 177 Q CA 0.210 56.015 55.803 0.003 0.000 0.946 177 Q CB 0.207 28.947 28.738 0.003 0.000 1.062 177 Q HN 0.822 nan 8.270 nan 0.000 0.503 178 G N 1.940 110.744 108.800 0.007 0.000 2.221 178 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 178 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 178 G C 0.490 175.397 174.900 0.010 0.000 1.041 178 G CA 0.695 45.800 45.100 0.008 0.000 0.807 178 G HN 0.355 nan 8.290 nan 0.000 0.502 179 K N -1.225 119.182 120.400 0.012 0.000 2.402 179 K HA 0.362 4.681 4.320 -0.000 0.000 0.204 179 K C 2.116 178.728 176.600 0.021 0.000 1.056 179 K CA -0.022 56.272 56.287 0.013 0.000 1.069 179 K CB 0.350 32.855 32.500 0.008 0.000 0.888 179 K HN 0.248 nan 8.250 nan 0.000 0.546 180 L N 2.028 123.268 121.223 0.028 0.000 1.994 180 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 180 L C 1.491 178.388 176.870 0.046 0.000 1.071 180 L CA 2.031 56.897 54.840 0.043 0.000 0.745 180 L CB -0.253 41.833 42.059 0.046 0.000 0.892 180 L HN 0.100 nan 8.230 nan 0.000 0.431 181 D N -0.283 120.137 120.400 0.034 0.000 2.133 181 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 181 D C 1.736 178.057 176.300 0.035 0.000 0.997 181 D CA 1.324 55.343 54.000 0.032 0.000 0.840 181 D CB 0.057 40.869 40.800 0.021 0.000 0.947 181 D HN 0.448 nan 8.370 nan 0.000 0.452 182 E N -0.165 120.052 120.200 0.029 0.000 2.481 182 E HA 0.234 4.584 4.350 -0.000 0.000 0.198 182 E C 0.261 176.874 176.600 0.022 0.000 1.027 182 E CA -0.155 56.259 56.400 0.024 0.000 0.900 182 E CB 0.396 30.105 29.700 0.015 0.000 0.993 182 E HN 0.095 nan 8.360 nan 0.000 0.482 183 A N 1.927 124.763 122.820 0.026 0.000 2.498 183 A HA 0.210 4.529 4.320 -0.000 0.000 0.239 183 A C 0.243 177.827 177.584 0.001 0.000 1.068 183 A CA 0.205 52.245 52.037 0.004 0.000 0.766 183 A CB 0.347 19.352 19.000 0.008 0.000 1.003 183 A HN -0.175 nan 8.150 nan 0.000 0.497 184 K N 1.097 121.461 120.400 -0.061 0.000 2.378 184 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 184 K C 0.005 176.456 176.600 -0.248 0.000 0.931 184 K CA -0.081 56.160 56.287 -0.077 0.000 0.794 184 K CB 2.105 34.589 32.500 -0.028 0.000 1.181 184 K HN 0.985 nan 8.250 nan 0.000 0.425 185 G N 0.992 109.543 108.800 -0.416 0.000 2.788 185 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 185 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 185 G C -1.594 173.166 174.900 -0.232 0.000 1.392 185 G CA -0.482 44.256 45.100 -0.604 0.000 0.810 185 G HN 0.299 nan 8.290 nan 0.000 0.508 186 Q N -0.434 119.300 119.800 -0.110 0.000 2.353 186 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 186 Q C -0.372 175.777 176.000 0.248 0.000 1.045 186 Q CA -0.605 55.273 55.803 0.124 0.000 0.811 186 Q CB 2.164 30.929 28.738 0.045 0.000 1.305 186 Q HN 0.440 nan 8.270 nan 0.000 0.447 187 S N 3.260 119.141 115.700 0.301 0.000 3.483 187 S HA 0.524 4.994 4.470 -0.000 0.000 0.274 187 S C -0.303 174.367 174.600 0.117 0.000 1.289 187 S CA -0.393 57.943 58.200 0.226 0.000 0.938 187 S CB -0.965 62.308 63.200 0.122 0.000 1.453 187 S HN 0.523 nan 8.310 nan 0.000 0.494 188 I N 0.000 120.627 120.570 0.095 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 0.052 0.000 1.566 188 I CB 0.000 38.017 38.000 0.029 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494