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 2vup_1_A DATA FIRST_RESID 3 DATA SEQUENCE AASSIFDFEV LDADHKPYNL VQHKGSPLLI YNVASKCGYT KGGYETATTL DATA SEQUENCE YNKYKSQGFT VLAFPCNQFG GQEPGNEEEI KEFVCTKFKA EFPIMAKINV DATA SEQUENCE NGENAHPLYE YMKKTKPGIL KTKAIKWNFT SFLIDRDGVP VERFSPGASV DATA SEQUENCE KDIEKKLIPL LEST 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.577 177.584 -0.012 0.000 1.274 3 A CA 0.000 52.051 52.037 0.024 0.000 0.836 3 A CB 0.000 19.021 19.000 0.036 0.000 0.831 4 A N 1.028 123.842 122.820 -0.010 0.000 2.401 4 A HA 0.554 5.016 4.320 0.237 0.000 0.259 4 A C 1.087 178.617 177.584 -0.090 0.000 1.103 4 A CA 0.751 52.693 52.037 -0.158 0.000 0.789 4 A CB 0.129 18.977 19.000 -0.255 0.000 1.035 4 A HN 1.593 nan 8.150 nan 0.000 0.491 5 S N 0.459 116.079 115.700 -0.133 0.000 2.526 5 S HA 0.354 4.966 4.470 0.237 0.000 0.220 5 S C 0.556 175.168 174.600 0.020 0.000 1.017 5 S CA 0.570 58.769 58.200 -0.002 0.000 0.930 5 S CB -0.411 62.793 63.200 0.008 0.000 0.856 5 S HN 1.842 nan 8.310 nan 0.000 0.497 6 S N 0.684 116.298 115.700 -0.144 0.000 2.672 6 S HA 0.478 5.090 4.470 0.237 0.000 0.271 6 S C 0.624 175.057 174.600 -0.278 0.000 1.171 6 S CA -0.503 57.646 58.200 -0.084 0.000 0.817 6 S CB 0.058 63.316 63.200 0.097 0.000 1.150 6 S HN 0.527 nan 8.310 nan 0.000 0.478 7 I N -1.712 118.695 120.570 -0.273 0.000 2.830 7 I HA 0.195 4.507 4.170 0.237 0.000 0.263 7 I C 1.152 177.161 176.117 -0.180 0.000 1.230 7 I CA 0.932 62.098 61.300 -0.224 0.000 1.480 7 I CB -0.601 37.176 38.000 -0.372 0.000 1.095 7 I HN 0.462 nan 8.210 nan 0.000 0.455 8 F N 1.647 121.643 119.950 0.076 0.000 2.802 8 F HA 0.047 4.713 4.527 0.231 0.000 0.300 8 F C 1.311 177.071 175.800 -0.066 0.000 1.168 8 F CA 0.364 58.388 58.000 0.040 0.000 1.433 8 F CB -0.781 38.234 39.000 0.026 0.000 1.115 8 F HN 0.117 nan 8.300 nan 0.000 0.582 9 D N -0.542 119.778 120.400 -0.133 0.000 2.336 9 D HA 0.045 4.827 4.640 0.237 0.000 0.229 9 D C -0.166 175.725 176.300 -0.682 0.000 1.061 9 D CA 0.548 54.283 54.000 -0.441 0.000 0.875 9 D CB -0.157 40.243 40.800 -0.667 0.000 0.904 9 D HN 0.091 nan 8.370 nan 0.000 0.525 10 F N 0.517 120.462 119.950 -0.008 0.000 2.546 10 F HA 0.375 5.043 4.527 0.235 0.000 0.320 10 F C 0.543 176.422 175.800 0.133 0.000 1.076 10 F CA -1.124 56.906 58.000 0.051 0.000 0.928 10 F CB 1.559 40.584 39.000 0.042 0.000 1.189 10 F HN -0.376 nan 8.300 nan 0.000 0.465 11 E N 1.741 122.160 120.200 0.365 0.000 2.166 11 E HA 0.615 5.107 4.350 0.237 0.000 0.275 11 E C -1.206 175.644 176.600 0.416 0.000 0.941 11 E CA -0.918 55.665 56.400 0.304 0.000 0.784 11 E CB 2.305 32.126 29.700 0.202 0.000 1.115 11 E HN 0.436 nan 8.360 nan 0.000 0.399 12 V N 0.522 120.665 119.914 0.382 0.000 2.823 12 V HA 0.561 4.823 4.120 0.237 0.000 0.312 12 V C -0.626 175.661 176.094 0.321 0.000 1.072 12 V CA -1.129 61.417 62.300 0.410 0.000 0.937 12 V CB 1.378 33.437 31.823 0.393 0.000 1.013 12 V HN 0.549 nan 8.190 nan 0.000 0.430 13 L N 3.394 124.787 121.223 0.283 0.000 2.307 13 L HA 0.519 5.001 4.340 0.237 0.000 0.282 13 L C 0.147 177.069 176.870 0.086 0.000 1.051 13 L CA -0.546 54.414 54.840 0.200 0.000 0.804 13 L CB 1.457 43.645 42.059 0.215 0.000 1.197 13 L HN 0.999 nan 8.230 nan 0.000 0.431 14 D N 2.051 122.490 120.400 0.064 0.000 2.414 14 D HA 0.134 4.916 4.640 0.237 0.000 0.251 14 D C 0.919 177.123 176.300 -0.160 0.000 1.252 14 D CA -0.285 53.676 54.000 -0.065 0.000 0.999 14 D CB 0.979 41.814 40.800 0.058 0.000 1.093 14 D HN 0.501 nan 8.370 nan 0.000 0.515 15 A N -0.203 122.499 122.820 -0.197 0.000 2.125 15 A HA -0.145 4.317 4.320 0.237 0.000 0.219 15 A C 1.327 178.689 177.584 -0.370 0.000 1.156 15 A CA 1.170 53.046 52.037 -0.269 0.000 0.671 15 A CB -0.491 18.414 19.000 -0.159 0.000 0.794 15 A HN 0.538 nan 8.150 nan 0.000 0.459 16 D N -1.267 119.003 120.400 -0.217 0.000 2.328 16 D HA 0.137 4.919 4.640 0.237 0.000 0.221 16 D C -0.286 175.987 176.300 -0.045 0.000 1.072 16 D CA 0.220 54.150 54.000 -0.117 0.000 0.850 16 D CB -0.300 40.494 40.800 -0.010 0.000 0.922 16 D HN 0.689 nan 8.370 nan 0.000 0.516 17 H N -0.710 118.391 119.070 0.053 0.000 2.958 17 H HA -0.200 4.498 4.556 0.237 0.000 0.274 17 H C 0.035 175.404 175.328 0.067 0.000 1.184 17 H CA 1.070 57.154 56.048 0.060 0.000 1.143 17 H CB -1.661 28.129 29.762 0.048 0.000 1.297 17 H HN 0.335 nan 8.280 nan 0.000 0.356 18 K N -0.231 120.248 120.400 0.132 0.000 2.118 18 K HA 0.603 5.065 4.320 0.237 0.000 0.254 18 K C -3.077 173.605 176.600 0.137 0.000 0.961 18 K CA -2.315 54.044 56.287 0.119 0.000 0.876 18 K CB 1.703 34.257 32.500 0.090 0.000 1.077 18 K HN -0.219 nan 8.250 nan 0.000 0.440 19 P HA -0.107 nan 4.420 nan 0.000 0.264 19 P C -1.437 175.961 177.300 0.163 0.000 1.193 19 P CA 0.161 63.350 63.100 0.148 0.000 0.763 19 P CB 0.038 31.801 31.700 0.105 0.000 0.810 20 Y N 3.454 123.805 120.300 0.085 0.000 2.308 20 Y HA 0.287 4.977 4.550 0.234 0.000 0.329 20 Y C 0.718 176.668 175.900 0.084 0.000 1.111 20 Y CA -0.872 57.273 58.100 0.074 0.000 1.179 20 Y CB 0.670 39.172 38.460 0.072 0.000 1.201 20 Y HN 0.242 nan 8.280 nan 0.000 0.483 21 N N 6.012 124.289 118.700 -0.704 0.000 2.671 21 N HA -0.023 4.859 4.740 0.237 0.000 0.274 21 N C 0.400 175.591 175.510 -0.531 0.000 1.188 21 N CA 0.216 52.966 53.050 -0.499 0.000 1.065 21 N CB -0.072 38.163 38.487 -0.421 0.000 1.415 21 N HN 0.878 nan 8.380 nan 0.000 0.511 22 L N 3.635 124.829 121.223 -0.049 0.000 2.156 22 L HA 0.029 4.511 4.340 0.237 0.000 0.208 22 L C 1.458 178.515 176.870 0.312 0.000 1.095 22 L CA 1.222 56.261 54.840 0.332 0.000 0.770 22 L CB 0.035 42.379 42.059 0.475 0.000 0.914 22 L HN 0.361 nan 8.230 nan 0.000 0.439 23 V N 0.463 120.437 119.914 0.100 0.000 3.510 23 V HA -0.169 4.093 4.120 0.237 0.000 0.270 23 V C 2.320 178.260 176.094 -0.256 0.000 1.201 23 V CA 1.116 63.341 62.300 -0.124 0.000 1.166 23 V CB -1.327 30.407 31.823 -0.149 0.000 0.825 23 V HN 0.709 nan 8.190 nan 0.000 0.484 24 Q N -0.319 119.327 119.800 -0.256 0.000 2.369 24 Q HA -0.173 4.309 4.340 0.237 0.000 0.206 24 Q C 1.634 177.477 176.000 -0.261 0.000 0.963 24 Q CA 1.445 57.062 55.803 -0.311 0.000 0.894 24 Q CB -0.323 28.165 28.738 -0.416 0.000 0.965 24 Q HN 0.683 nan 8.270 nan 0.000 0.475 25 H N 0.584 119.706 119.070 0.087 0.000 2.539 25 H HA 0.226 4.923 4.556 0.236 0.000 0.269 25 H C -0.016 175.407 175.328 0.157 0.000 0.980 25 H CA 0.068 56.221 56.048 0.174 0.000 1.152 25 H CB 0.218 30.153 29.762 0.288 0.000 1.407 25 H HN 0.229 nan 8.280 nan 0.000 0.564 26 K N 0.596 120.931 120.400 -0.108 0.000 2.451 26 K HA 0.152 4.614 4.320 0.237 0.000 0.280 26 K C 0.939 177.492 176.600 -0.078 0.000 1.020 26 K CA 0.997 57.055 56.287 -0.383 0.000 1.008 26 K CB 0.280 32.140 32.500 -1.067 0.000 0.917 26 K HN 0.392 nan 8.250 nan 0.000 0.478 27 G N 2.065 110.891 108.800 0.042 0.000 2.238 27 G HA2 -0.222 3.880 3.960 0.237 0.000 0.217 27 G HA3 -0.222 3.880 3.960 0.237 0.000 0.217 27 G C -0.517 174.450 174.900 0.112 0.000 0.996 27 G CA 0.112 45.247 45.100 0.059 0.000 0.632 27 G HN 0.858 nan 8.290 nan 0.000 0.503 28 S N 0.553 116.354 115.700 0.167 0.000 2.588 28 S HA 0.828 5.440 4.470 0.237 0.000 0.275 28 S C -3.184 171.554 174.600 0.231 0.000 1.130 28 S CA -1.382 56.931 58.200 0.188 0.000 0.855 28 S CB 3.281 66.597 63.200 0.193 0.000 1.116 28 S HN 0.274 nan 8.310 nan 0.000 0.472 29 P HA 0.508 nan 4.420 nan 0.000 0.272 29 P C -1.360 176.105 177.300 0.275 0.000 1.223 29 P CA -0.385 62.868 63.100 0.255 0.000 0.784 29 P CB 0.283 32.130 31.700 0.245 0.000 0.923 30 L N 1.351 122.675 121.223 0.169 0.000 2.350 30 L HA 0.571 5.053 4.340 0.237 0.000 0.260 30 L C -0.431 176.475 176.870 0.059 0.000 1.015 30 L CA -0.858 53.944 54.840 -0.063 0.000 0.821 30 L CB 1.183 43.185 42.059 -0.095 0.000 1.370 30 L HN 0.171 nan 8.230 nan 0.000 0.416 31 L N 2.218 123.397 121.223 -0.074 0.000 2.349 31 L HA 0.652 5.134 4.340 0.237 0.000 0.278 31 L C -1.131 175.729 176.870 -0.018 0.000 0.996 31 L CA -0.011 54.869 54.840 0.065 0.000 0.825 31 L CB 1.109 43.322 42.059 0.258 0.000 1.243 31 L HN 0.440 nan 8.230 nan 0.000 0.412 32 I N 5.686 126.261 120.570 0.007 0.000 2.330 32 I HA 0.297 4.609 4.170 0.237 0.000 0.289 32 I C -0.956 175.211 176.117 0.083 0.000 1.001 32 I CA -0.521 60.827 61.300 0.080 0.000 1.193 32 I CB 0.821 38.864 38.000 0.072 0.000 1.345 32 I HN 0.499 nan 8.210 nan 0.000 0.461 33 Y N 5.232 125.579 120.300 0.079 0.000 2.352 33 Y HA 0.268 4.957 4.550 0.231 0.000 0.326 33 Y C 0.690 176.674 175.900 0.140 0.000 1.166 33 Y CA -0.713 57.415 58.100 0.047 0.000 1.182 33 Y CB 1.197 39.593 38.460 -0.107 0.000 1.216 33 Y HN 0.539 nan 8.280 nan 0.000 0.474 34 N N 2.349 121.175 118.700 0.209 0.000 2.438 34 N HA 0.445 5.327 4.740 0.237 0.000 0.282 34 N C -1.065 174.256 175.510 -0.314 0.000 1.037 34 N CA -0.414 52.655 53.050 0.032 0.000 0.942 34 N CB 1.932 40.386 38.487 -0.056 0.000 1.136 34 N HN 0.445 nan 8.380 nan 0.000 0.481 35 V N -2.013 117.674 119.914 -0.378 0.000 3.046 35 V HA 1.025 5.287 4.120 0.237 0.000 0.316 35 V C -0.365 175.481 176.094 -0.414 0.000 1.104 35 V CA -1.105 60.715 62.300 -0.799 0.000 1.006 35 V CB 1.124 32.674 31.823 -0.454 0.000 1.058 35 V HN 1.065 nan 8.190 nan 0.000 0.440 36 A N 1.120 123.765 122.820 -0.291 0.000 2.594 36 A HA 0.760 5.222 4.320 0.237 0.000 0.295 36 A C 0.211 177.994 177.584 0.331 0.000 1.071 36 A CA 0.065 52.140 52.037 0.064 0.000 0.685 36 A CB 1.663 20.689 19.000 0.044 0.000 1.285 36 A HN 1.001 nan 8.150 nan 0.000 0.405 37 S N -0.234 115.556 115.700 0.150 0.000 2.503 37 S HA 0.082 4.694 4.470 0.237 0.000 0.217 37 S C 0.902 175.486 174.600 -0.027 0.000 0.999 37 S CA 0.777 58.967 58.200 -0.016 0.000 0.914 37 S CB -0.029 62.849 63.200 -0.535 0.000 0.782 37 S HN 0.609 nan 8.310 nan 0.000 0.520 38 K N 0.629 121.060 120.400 0.051 0.000 2.896 38 K HA 0.299 4.761 4.320 0.237 0.000 0.210 38 K C -0.617 176.078 176.600 0.159 0.000 1.116 38 K CA -0.198 56.131 56.287 0.070 0.000 1.050 38 K CB 0.755 33.262 32.500 0.012 0.000 0.812 38 K HN 0.215 nan 8.250 nan 0.000 0.462 39 C N -1.244 118.208 119.300 0.254 0.000 2.358 39 C HA 0.517 5.119 4.460 0.237 0.000 0.354 39 C C 2.089 177.223 174.990 0.240 0.000 1.183 39 C CA -0.461 58.749 59.018 0.320 0.000 2.150 39 C CB 0.633 28.668 27.740 0.491 0.000 2.361 39 C HN 0.764 nan 8.230 nan 0.000 0.535 40 G N 0.737 109.647 108.800 0.184 0.000 2.509 40 G HA2 -0.088 4.014 3.960 0.237 0.000 0.218 40 G HA3 -0.088 4.014 3.960 0.237 0.000 0.218 40 G C 0.723 175.534 174.900 -0.147 0.000 1.124 40 G CA 0.854 45.939 45.100 -0.025 0.000 0.776 40 G HN 0.853 nan 8.290 nan 0.000 0.547 41 Y N 0.799 121.155 120.300 0.094 0.000 2.466 41 Y HA 0.136 4.829 4.550 0.237 0.000 0.272 41 Y C 2.818 178.354 175.900 -0.606 0.000 1.169 41 Y CA 0.401 58.409 58.100 -0.154 0.000 1.285 41 Y CB -0.169 38.276 38.460 -0.025 0.000 1.078 41 Y HN 0.072 nan 8.280 nan 0.000 0.523 42 T N -0.089 114.364 114.554 -0.169 0.000 2.607 42 T HA -0.237 4.255 4.350 0.237 0.000 0.267 42 T C 1.982 176.572 174.700 -0.183 0.000 1.049 42 T CA 1.707 63.724 62.100 -0.138 0.000 1.162 42 T CB -0.068 69.036 68.868 0.393 0.000 0.863 42 T HN 0.263 nan 8.240 nan 0.000 0.424 43 K N 0.307 120.740 120.400 0.054 0.000 1.978 43 K HA -0.091 4.371 4.320 0.237 0.000 0.214 43 K C 2.677 179.263 176.600 -0.024 0.000 1.049 43 K CA 1.549 57.935 56.287 0.165 0.000 0.939 43 K CB -0.783 31.844 32.500 0.211 0.000 0.721 43 K HN 0.413 nan 8.250 nan 0.000 0.441 44 G N 0.325 109.088 108.800 -0.062 0.000 2.422 44 G HA2 -0.214 3.888 3.960 0.237 0.000 0.218 44 G HA3 -0.214 3.888 3.960 0.237 0.000 0.218 44 G C 1.524 176.310 174.900 -0.191 0.000 1.146 44 G CA 1.104 46.166 45.100 -0.064 0.000 0.769 44 G HN 0.451 nan 8.290 nan 0.000 0.547 45 G N -0.018 108.500 108.800 -0.469 0.000 2.433 45 G HA2 -0.198 3.904 3.960 0.237 0.000 0.216 45 G HA3 -0.198 3.904 3.960 0.237 0.000 0.216 45 G C 1.602 176.146 174.900 -0.593 0.000 1.186 45 G CA 0.849 45.503 45.100 -0.743 0.000 0.779 45 G HN 0.398 nan 8.290 nan 0.000 0.543 46 Y N 1.093 121.052 120.300 -0.568 0.000 2.352 46 Y HA 0.035 4.726 4.550 0.236 0.000 0.292 46 Y C 2.842 178.598 175.900 -0.240 0.000 1.136 46 Y CA 1.325 59.136 58.100 -0.482 0.000 1.227 46 Y CB 0.028 37.795 38.460 -1.155 0.000 0.991 46 Y HN 0.321 nan 8.280 nan 0.000 0.545 47 E N -1.038 119.134 120.200 -0.047 0.000 2.072 47 E HA -0.145 4.347 4.350 0.237 0.000 0.190 47 E C 2.084 178.719 176.600 0.058 0.000 0.982 47 E CA 1.628 58.075 56.400 0.078 0.000 0.803 47 E CB -0.158 29.598 29.700 0.092 0.000 0.755 47 E HN 0.319 nan 8.360 nan 0.000 0.453 48 T N 0.855 115.404 114.554 -0.009 0.000 2.708 48 T HA -0.161 4.331 4.350 0.237 0.000 0.266 48 T C 1.974 176.699 174.700 0.043 0.000 1.037 48 T CA 1.244 63.353 62.100 0.015 0.000 1.146 48 T CB -0.246 68.626 68.868 0.007 0.000 0.865 48 T HN 0.240 nan 8.240 nan 0.000 0.435 49 A N 1.284 124.053 122.820 -0.084 0.000 1.883 49 A HA -0.154 4.308 4.320 0.237 0.000 0.217 49 A C 2.562 180.237 177.584 0.152 0.000 1.186 49 A CA 2.275 54.227 52.037 -0.141 0.000 0.624 49 A CB -1.334 17.297 19.000 -0.616 0.000 0.822 49 A HN 0.485 nan 8.150 nan 0.000 0.444 50 T N -0.307 114.456 114.554 0.348 0.000 2.674 50 T HA -0.133 4.359 4.350 0.237 0.000 0.265 50 T C 2.041 176.944 174.700 0.338 0.000 1.039 50 T CA 1.980 64.366 62.100 0.478 0.000 1.150 50 T CB -0.681 68.407 68.868 0.367 0.000 0.864 50 T HN 0.546 nan 8.240 nan 0.000 0.427 51 T N 2.364 117.045 114.554 0.213 0.000 2.684 51 T HA -0.017 4.475 4.350 0.237 0.000 0.267 51 T C 1.974 176.758 174.700 0.140 0.000 1.036 51 T CA 1.022 63.203 62.100 0.135 0.000 1.148 51 T CB -0.501 68.417 68.868 0.084 0.000 0.863 51 T HN 0.236 nan 8.240 nan 0.000 0.436 52 L N -0.588 120.764 121.223 0.214 0.000 2.093 52 L HA -0.060 4.422 4.340 0.237 0.000 0.208 52 L C 2.357 179.523 176.870 0.493 0.000 1.085 52 L CA 1.243 56.259 54.840 0.293 0.000 0.755 52 L CB -0.503 41.740 42.059 0.306 0.000 0.904 52 L HN 0.260 nan 8.230 nan 0.000 0.435 53 Y N 1.313 121.860 120.300 0.411 0.000 2.133 53 Y HA -0.215 4.479 4.550 0.240 0.000 0.287 53 Y C 2.505 178.594 175.900 0.315 0.000 1.134 53 Y CA 1.514 59.883 58.100 0.448 0.000 1.133 53 Y CB -0.322 38.366 38.460 0.381 0.000 0.987 53 Y HN 0.188 nan 8.280 nan 0.000 0.502 54 N N 0.644 119.417 118.700 0.121 0.000 2.104 54 N HA -0.197 4.685 4.740 0.237 0.000 0.190 54 N C 1.836 177.278 175.510 -0.113 0.000 1.024 54 N CA 1.618 54.639 53.050 -0.049 0.000 0.853 54 N CB -0.432 38.074 38.487 0.031 0.000 1.008 54 N HN 0.413 nan 8.380 nan 0.000 0.424 55 K N -0.607 119.696 120.400 -0.161 0.000 2.217 55 K HA -0.053 4.409 4.320 0.237 0.000 0.202 55 K C 0.372 176.573 176.600 -0.667 0.000 1.051 55 K CA 0.919 56.925 56.287 -0.469 0.000 0.952 55 K CB 0.152 32.250 32.500 -0.671 0.000 0.736 55 K HN 0.203 nan 8.250 nan 0.000 0.453 56 Y N -0.542 119.763 120.300 0.009 0.000 2.563 56 Y HA 0.248 4.774 4.550 -0.041 0.000 0.250 56 Y C 1.239 177.234 175.900 0.158 0.000 1.126 56 Y CA -0.653 57.462 58.100 0.025 0.000 1.231 56 Y CB 0.498 38.831 38.460 -0.211 0.000 1.288 56 Y HN -0.147 nan 8.280 nan 0.000 0.537 57 K N 0.847 121.331 120.400 0.139 0.000 2.049 57 K HA -0.275 4.187 4.320 0.237 0.000 0.219 57 K C 2.072 178.723 176.600 0.085 0.000 1.056 57 K CA 2.539 58.820 56.287 -0.011 0.000 0.946 57 K CB -0.273 32.085 32.500 -0.238 0.000 0.723 57 K HN 0.389 nan 8.250 nan 0.000 0.453 58 S N 0.378 116.115 115.700 0.062 0.000 2.515 58 S HA -0.111 4.501 4.470 0.237 0.000 0.231 58 S C 1.384 176.047 174.600 0.105 0.000 0.987 58 S CA 0.733 58.973 58.200 0.066 0.000 0.936 58 S CB -0.009 63.211 63.200 0.034 0.000 0.766 58 S HN 0.329 nan 8.310 nan 0.000 0.528 59 Q N 0.476 120.371 119.800 0.159 0.000 2.280 59 Q HA 0.340 4.822 4.340 0.237 0.000 0.201 59 Q C 1.069 177.183 176.000 0.189 0.000 0.890 59 Q CA 0.206 56.108 55.803 0.165 0.000 0.947 59 Q CB 0.416 29.264 28.738 0.182 0.000 1.081 59 Q HN 0.752 nan 8.270 nan 0.000 0.502 60 G N 1.433 110.358 108.800 0.209 0.000 2.157 60 G HA2 -0.298 3.804 3.960 0.237 0.000 0.239 60 G HA3 -0.298 3.804 3.960 0.237 0.000 0.239 60 G C -0.250 174.825 174.900 0.290 0.000 0.982 60 G CA -0.253 44.980 45.100 0.222 0.000 0.650 60 G HN 0.408 nan 8.290 nan 0.000 0.527 61 F N 1.940 121.995 119.950 0.175 0.000 2.443 61 F HA 0.688 5.392 4.527 0.296 0.000 0.353 61 F C 0.477 176.435 175.800 0.263 0.000 1.101 61 F CA 0.723 58.837 58.000 0.190 0.000 1.226 61 F CB 1.687 40.801 39.000 0.191 0.000 1.140 61 F HN 0.085 nan 8.300 nan 0.000 0.557 62 T N 4.577 118.757 114.554 -0.624 0.000 2.865 62 T HA 0.677 5.169 4.350 0.237 0.000 0.294 62 T C -1.649 172.518 174.700 -0.888 0.000 1.119 62 T CA -0.599 61.224 62.100 -0.461 0.000 1.007 62 T CB 1.359 70.043 68.868 -0.307 0.000 1.225 62 T HN 0.394 nan 8.240 nan 0.000 0.515 63 V N 3.773 123.314 119.914 -0.621 0.000 2.448 63 V HA 0.561 4.823 4.120 0.237 0.000 0.295 63 V C -0.523 175.267 176.094 -0.506 0.000 1.025 63 V CA -0.763 61.168 62.300 -0.614 0.000 0.859 63 V CB 1.430 32.718 31.823 -0.892 0.000 0.988 63 V HN 0.684 nan 8.190 nan 0.000 0.431 64 L N 4.040 125.079 121.223 -0.307 0.000 2.307 64 L HA 0.860 5.342 4.340 0.237 0.000 0.284 64 L C 0.183 176.979 176.870 -0.124 0.000 1.023 64 L CA -0.623 54.074 54.840 -0.238 0.000 0.810 64 L CB 1.805 43.747 42.059 -0.195 0.000 1.231 64 L HN 0.711 nan 8.230 nan 0.000 0.423 65 A N 3.441 126.174 122.820 -0.145 0.000 2.273 65 A HA 0.718 5.180 4.320 0.237 0.000 0.315 65 A C -1.072 176.411 177.584 -0.169 0.000 1.256 65 A CA -0.290 51.737 52.037 -0.016 0.000 0.851 65 A CB 0.193 19.297 19.000 0.174 0.000 1.172 65 A HN 0.532 nan 8.150 nan 0.000 0.508 66 F N 3.999 123.957 119.950 0.014 0.000 2.334 66 F HA 0.382 5.050 4.527 0.234 0.000 0.367 66 F C -2.159 173.606 175.800 -0.058 0.000 1.115 66 F CA -2.115 55.878 58.000 -0.012 0.000 1.116 66 F CB 1.671 40.690 39.000 0.032 0.000 1.230 66 F HN 0.351 nan 8.300 nan 0.000 0.484 67 P HA 0.085 nan 4.420 nan 0.000 0.271 67 P C -0.829 176.475 177.300 0.008 0.000 1.216 67 P CA -0.211 62.905 63.100 0.027 0.000 0.771 67 P CB 0.870 32.590 31.700 0.033 0.000 0.864 68 C N 3.766 123.043 119.300 -0.038 0.000 2.701 68 C HA 0.424 5.026 4.460 0.237 0.000 0.336 68 C C 0.561 175.496 174.990 -0.091 0.000 1.123 68 C CA -0.366 58.609 59.018 -0.071 0.000 1.326 68 C CB 0.623 28.313 27.740 -0.083 0.000 1.833 68 C HN 0.545 nan 8.230 nan 0.000 0.473 69 N N 1.906 120.527 118.700 -0.132 0.000 2.273 69 N HA 0.193 5.075 4.740 0.237 0.000 0.231 69 N C 1.036 176.398 175.510 -0.248 0.000 1.134 69 N CA 0.184 53.148 53.050 -0.144 0.000 0.856 69 N CB 0.217 38.646 38.487 -0.096 0.000 1.068 69 N HN 0.830 nan 8.380 nan 0.000 0.510 70 Q N -0.857 118.675 119.800 -0.447 0.000 2.360 70 Q HA 0.148 4.630 4.340 0.237 0.000 0.202 70 Q C -0.673 174.779 176.000 -0.913 0.000 0.915 70 Q CA 0.452 55.833 55.803 -0.703 0.000 0.943 70 Q CB 0.358 28.546 28.738 -0.917 0.000 1.064 70 Q HN 0.284 nan 8.270 nan 0.000 0.511 71 F N 0.096 119.838 119.950 -0.347 0.000 2.451 71 F HA 0.403 5.073 4.527 0.238 0.000 0.367 71 F C 0.905 176.351 175.800 -0.590 0.000 1.100 71 F CA -0.678 56.938 58.000 -0.640 0.000 1.171 71 F CB 1.235 39.531 39.000 -1.174 0.000 1.405 71 F HN 0.032 nan 8.300 nan 0.000 0.482 72 G N 0.798 109.534 108.800 -0.107 0.000 2.155 72 G HA2 -0.075 4.027 3.960 0.237 0.000 0.257 72 G HA3 -0.075 4.027 3.960 0.237 0.000 0.257 72 G C 1.037 175.935 174.900 -0.003 0.000 0.983 72 G CA 0.283 45.412 45.100 0.048 0.000 0.676 72 G HN 1.661 nan 8.290 nan 0.000 0.528 73 G N -0.943 107.815 108.800 -0.071 0.000 2.323 73 G HA2 -0.263 3.839 3.960 0.237 0.000 0.292 73 G HA3 -0.263 3.839 3.960 0.237 0.000 0.292 73 G C 0.587 175.463 174.900 -0.039 0.000 1.040 73 G CA 1.155 46.218 45.100 -0.062 0.000 0.942 73 G HN 1.020 nan 8.290 nan 0.000 0.506 74 Q N -1.051 118.720 119.800 -0.048 0.000 2.280 74 Q HA 0.238 4.719 4.340 0.237 0.000 0.202 74 Q C 0.876 176.866 176.000 -0.017 0.000 0.903 74 Q CA 0.471 56.268 55.803 -0.010 0.000 0.948 74 Q CB 0.554 29.307 28.738 0.025 0.000 1.058 74 Q HN 0.464 nan 8.270 nan 0.000 0.493 75 E N 0.655 120.831 120.200 -0.039 0.000 3.568 75 E HA 0.116 4.608 4.350 0.237 0.000 0.213 75 E C -2.079 174.498 176.600 -0.039 0.000 1.197 75 E CA -1.876 54.501 56.400 -0.037 0.000 1.126 75 E CB 0.679 30.360 29.700 -0.030 0.000 1.285 75 E HN -0.026 nan 8.360 nan 0.000 0.418 76 P HA 0.084 nan 4.420 nan 0.000 0.224 76 P C 0.766 178.052 177.300 -0.025 0.000 1.157 76 P CA 0.252 63.333 63.100 -0.032 0.000 0.799 76 P CB 0.343 32.025 31.700 -0.030 0.000 0.809 77 G N 1.439 110.220 108.800 -0.032 0.000 2.606 77 G HA2 0.190 4.292 3.960 0.237 0.000 0.252 77 G HA3 0.190 4.292 3.960 0.237 0.000 0.252 77 G C 0.095 174.997 174.900 0.003 0.000 1.206 77 G CA -0.332 44.757 45.100 -0.019 0.000 0.861 77 G HN 0.272 nan 8.290 nan 0.000 0.561 78 N N -0.501 118.210 118.700 0.019 0.000 2.347 78 N HA 0.109 4.991 4.740 0.237 0.000 0.253 78 N C 0.815 176.351 175.510 0.044 0.000 1.274 78 N CA -0.380 52.696 53.050 0.044 0.000 0.941 78 N CB 0.691 39.211 38.487 0.055 0.000 1.200 78 N HN 0.464 nan 8.380 nan 0.000 0.514 79 E N -0.635 119.599 120.200 0.058 0.000 2.118 79 E HA -0.222 4.270 4.350 0.237 0.000 0.195 79 E C 1.536 178.141 176.600 0.008 0.000 0.992 79 E CA 1.725 58.132 56.400 0.012 0.000 0.804 79 E CB -0.141 29.518 29.700 -0.068 0.000 0.741 79 E HN 0.787 nan 8.360 nan 0.000 0.458 80 E N 0.979 121.194 120.200 0.025 0.000 2.106 80 E HA -0.221 4.271 4.350 0.237 0.000 0.192 80 E C 1.636 178.254 176.600 0.031 0.000 0.984 80 E CA 1.122 57.535 56.400 0.022 0.000 0.806 80 E CB -0.309 29.409 29.700 0.029 0.000 0.750 80 E HN 0.384 nan 8.360 nan 0.000 0.458 81 E N 0.852 121.073 120.200 0.036 0.000 2.072 81 E HA -0.076 4.416 4.350 0.237 0.000 0.191 81 E C 2.286 178.930 176.600 0.074 0.000 0.985 81 E CA 1.044 57.471 56.400 0.045 0.000 0.801 81 E CB -0.150 29.566 29.700 0.025 0.000 0.750 81 E HN 0.264 nan 8.360 nan 0.000 0.452 82 I N 1.089 121.696 120.570 0.061 0.000 2.179 82 I HA -0.295 4.017 4.170 0.237 0.000 0.242 82 I C 2.254 178.440 176.117 0.114 0.000 1.088 82 I CA 1.227 62.587 61.300 0.100 0.000 1.357 82 I CB -0.167 37.876 38.000 0.072 0.000 1.051 82 I HN -0.020 nan 8.210 nan 0.000 0.409 83 K N 0.289 120.718 120.400 0.048 0.000 2.044 83 K HA -0.279 4.183 4.320 0.237 0.000 0.210 83 K C 2.127 178.731 176.600 0.008 0.000 1.049 83 K CA 1.889 58.181 56.287 0.008 0.000 0.927 83 K CB -0.135 32.358 32.500 -0.012 0.000 0.713 83 K HN 0.133 nan 8.250 nan 0.000 0.443 84 E N 0.289 120.511 120.200 0.037 0.000 2.028 84 E HA -0.157 4.335 4.350 0.237 0.000 0.191 84 E C 1.669 178.289 176.600 0.033 0.000 0.988 84 E CA 1.102 57.517 56.400 0.025 0.000 0.799 84 E CB -0.297 29.425 29.700 0.036 0.000 0.755 84 E HN 0.252 nan 8.360 nan 0.000 0.447 85 F N 0.247 120.166 119.950 -0.050 0.000 2.091 85 F HA -0.248 4.421 4.527 0.237 0.000 0.299 85 F C 2.013 177.764 175.800 -0.082 0.000 1.103 85 F CA 1.670 59.638 58.000 -0.054 0.000 1.228 85 F CB -0.517 38.477 39.000 -0.010 0.000 0.984 85 F HN -0.055 nan 8.300 nan 0.000 0.477 86 V N -0.554 119.315 119.914 -0.075 0.000 2.407 86 V HA -0.344 3.918 4.120 0.237 0.000 0.248 86 V C 2.550 178.490 176.094 -0.256 0.000 1.055 86 V CA 1.915 64.058 62.300 -0.262 0.000 1.049 86 V CB -0.889 30.800 31.823 -0.222 0.000 0.662 86 V HN 0.630 nan 8.190 nan 0.000 0.455 87 C N 0.094 119.275 119.300 -0.198 0.000 2.475 87 C HA -0.074 4.528 4.460 0.237 0.000 0.279 87 C C 3.094 177.971 174.990 -0.190 0.000 1.322 87 C CA 1.290 60.205 59.018 -0.173 0.000 1.734 87 C CB -1.092 26.575 27.740 -0.122 0.000 2.005 87 C HN 0.768 nan 8.230 nan 0.000 0.495 88 T N -0.449 113.973 114.554 -0.221 0.000 2.777 88 T HA -0.129 4.363 4.350 0.237 0.000 0.266 88 T C 1.747 176.234 174.700 -0.355 0.000 1.040 88 T CA 1.193 63.152 62.100 -0.234 0.000 1.141 88 T CB -0.231 68.523 68.868 -0.189 0.000 0.868 88 T HN 0.507 nan 8.240 nan 0.000 0.444 89 K N -0.139 119.902 120.400 -0.598 0.000 2.098 89 K HA 0.179 4.641 4.320 0.237 0.000 0.203 89 K C 1.500 177.537 176.600 -0.938 0.000 1.051 89 K CA 0.943 56.665 56.287 -0.942 0.000 0.957 89 K CB -0.008 31.530 32.500 -1.602 0.000 0.738 89 K HN 0.430 nan 8.250 nan 0.000 0.447 90 F N 0.190 119.947 119.950 -0.322 0.000 2.724 90 F HA 0.220 4.889 4.527 0.237 0.000 0.306 90 F C 0.148 175.867 175.800 -0.134 0.000 1.100 90 F CA -0.434 57.446 58.000 -0.200 0.000 1.255 90 F CB 0.461 39.337 39.000 -0.206 0.000 1.072 90 F HN -0.244 nan 8.300 nan 0.000 0.589 91 K N 0.687 121.061 120.400 -0.044 0.000 3.117 91 K HA -0.179 4.282 4.320 0.237 0.000 0.269 91 K C -0.021 176.558 176.600 -0.035 0.000 1.098 91 K CA 0.659 56.921 56.287 -0.042 0.000 0.785 91 K CB -1.811 30.681 32.500 -0.013 0.000 1.242 91 K HN 0.275 nan 8.250 nan 0.000 0.491 92 A N 0.792 123.533 122.820 -0.131 0.000 2.404 92 A HA 0.275 4.737 4.320 0.237 0.000 0.273 92 A C 0.800 178.103 177.584 -0.469 0.000 1.144 92 A CA -0.047 51.751 52.037 -0.398 0.000 0.806 92 A CB 0.127 18.688 19.000 -0.731 0.000 1.080 92 A HN 0.377 nan 8.150 nan 0.000 0.509 93 E N 1.955 121.979 120.200 -0.293 0.000 2.498 93 E HA 0.122 4.613 4.350 0.237 0.000 0.203 93 E C -0.353 176.170 176.600 -0.128 0.000 1.013 93 E CA -0.226 56.127 56.400 -0.079 0.000 0.927 93 E CB 0.158 29.971 29.700 0.189 0.000 1.012 93 E HN 0.840 nan 8.360 nan 0.000 0.482 94 F N 0.907 120.669 119.950 -0.315 0.000 2.444 94 F HA 0.422 5.092 4.527 0.238 0.000 0.331 94 F C -2.269 173.363 175.800 -0.280 0.000 1.167 94 F CA -3.174 54.440 58.000 -0.644 0.000 1.262 94 F CB -0.517 37.826 39.000 -1.095 0.000 1.196 94 F HN -0.299 nan 8.300 nan 0.000 0.583 95 P HA 0.083 nan 4.420 nan 0.000 0.267 95 P C -0.594 176.645 177.300 -0.102 0.000 1.209 95 P CA 0.068 63.124 63.100 -0.073 0.000 0.763 95 P CB 0.381 31.973 31.700 -0.181 0.000 0.816 96 I N 4.549 125.040 120.570 -0.131 0.000 2.336 96 I HA 0.308 4.620 4.170 0.237 0.000 0.292 96 I C 0.622 176.581 176.117 -0.262 0.000 0.991 96 I CA -0.615 60.603 61.300 -0.136 0.000 1.227 96 I CB 0.717 38.682 38.000 -0.058 0.000 1.366 96 I HN 0.249 nan 8.210 nan 0.000 0.466 97 M N 3.692 123.059 119.600 -0.389 0.000 2.369 97 M HA 0.511 5.133 4.480 0.237 0.000 0.291 97 M C 0.468 176.635 176.300 -0.221 0.000 1.178 97 M CA -0.712 54.322 55.300 -0.443 0.000 0.996 97 M CB 0.842 32.878 32.600 -0.941 0.000 1.472 97 M HN 0.602 nan 8.290 nan 0.000 0.496 98 A N 1.005 123.744 122.820 -0.134 0.000 2.445 98 A HA 0.207 4.669 4.320 0.237 0.000 0.242 98 A C 0.044 177.673 177.584 0.074 0.000 1.075 98 A CA -0.299 51.715 52.037 -0.038 0.000 0.777 98 A CB -0.138 18.902 19.000 0.066 0.000 1.013 98 A HN 0.712 nan 8.150 nan 0.000 0.493 99 K N 0.499 120.954 120.400 0.091 0.000 2.485 99 K HA 0.317 4.779 4.320 0.237 0.000 0.277 99 K C -0.134 176.535 176.600 0.116 0.000 0.990 99 K CA 0.735 57.075 56.287 0.090 0.000 0.994 99 K CB 0.065 32.604 32.500 0.066 0.000 0.906 99 K HN 0.652 nan 8.250 nan 0.000 0.488 100 I N -1.738 118.881 120.570 0.083 0.000 3.191 100 I HA 0.403 4.715 4.170 0.237 0.000 0.313 100 I C -1.077 175.015 176.117 -0.041 0.000 1.193 100 I CA -1.407 59.934 61.300 0.068 0.000 0.968 100 I CB 2.008 40.086 38.000 0.130 0.000 1.262 100 I HN 0.220 nan 8.210 nan 0.000 0.456 101 N N 1.426 120.092 118.700 -0.057 0.000 2.456 101 N HA 0.423 5.305 4.740 0.237 0.000 0.288 101 N C 0.689 176.087 175.510 -0.187 0.000 1.059 101 N CA -0.537 52.435 53.050 -0.130 0.000 0.946 101 N CB 2.240 40.667 38.487 -0.100 0.000 1.150 101 N HN 0.680 nan 8.380 nan 0.000 0.479 102 V N -1.178 118.576 119.914 -0.267 0.000 3.431 102 V HA 0.376 4.638 4.120 0.237 0.000 0.253 102 V C 0.129 176.161 176.094 -0.103 0.000 1.184 102 V CA 0.497 62.593 62.300 -0.340 0.000 1.104 102 V CB -0.085 31.421 31.823 -0.528 0.000 0.799 102 V HN 0.355 nan 8.190 nan 0.000 0.462 103 N N 0.612 119.257 118.700 -0.092 0.000 2.292 103 N HA 0.713 5.595 4.740 0.237 0.000 0.303 103 N C 0.198 175.673 175.510 -0.058 0.000 1.140 103 N CA 0.792 53.819 53.050 -0.039 0.000 0.788 103 N CB 1.896 40.370 38.487 -0.022 0.000 1.361 103 N HN 0.655 nan 8.380 nan 0.000 0.489 104 G N 0.499 109.281 108.800 -0.029 0.000 2.627 104 G HA2 -0.212 3.890 3.960 0.237 0.000 0.214 104 G HA3 -0.212 3.890 3.960 0.237 0.000 0.214 104 G C 0.285 175.170 174.900 -0.025 0.000 1.331 104 G CA -0.320 44.762 45.100 -0.031 0.000 0.891 104 G HN 0.548 nan 8.290 nan 0.000 0.539 105 E N 0.201 120.386 120.200 -0.025 0.000 2.268 105 E HA -0.050 4.442 4.350 0.237 0.000 0.195 105 E C 1.513 178.098 176.600 -0.024 0.000 0.995 105 E CA 0.964 57.352 56.400 -0.020 0.000 0.836 105 E CB -0.010 29.679 29.700 -0.018 0.000 0.763 105 E HN 0.327 nan 8.360 nan 0.000 0.491 106 N N 0.083 118.763 118.700 -0.033 0.000 2.214 106 N HA 0.133 5.015 4.740 0.237 0.000 0.214 106 N C -0.675 174.814 175.510 -0.034 0.000 1.132 106 N CA 0.012 53.041 53.050 -0.034 0.000 0.856 106 N CB 0.834 39.300 38.487 -0.036 0.000 1.020 106 N HN -0.006 nan 8.380 nan 0.000 0.509 107 A N 0.896 123.697 122.820 -0.032 0.000 2.546 107 A HA -0.050 4.412 4.320 0.237 0.000 0.243 107 A C 0.488 178.079 177.584 0.012 0.000 1.063 107 A CA 0.005 52.030 52.037 -0.020 0.000 0.757 107 A CB -0.124 18.869 19.000 -0.012 0.000 0.991 107 A HN 0.340 nan 8.150 nan 0.000 0.503 108 H N 3.797 122.834 119.070 -0.056 0.000 3.001 108 H HA 0.017 4.716 4.556 0.238 0.000 0.334 108 H C -1.571 173.713 175.328 -0.073 0.000 1.034 108 H CA -0.913 55.112 56.048 -0.038 0.000 1.420 108 H CB 0.853 30.590 29.762 -0.041 0.000 1.405 108 H HN 0.349 nan 8.280 nan 0.000 0.593 109 P HA -0.207 nan 4.420 nan 0.000 0.216 109 P C 1.814 178.870 177.300 -0.407 0.000 1.153 109 P CA 0.902 63.975 63.100 -0.045 0.000 0.858 109 P CB 0.148 31.928 31.700 0.133 0.000 0.789 110 L N -1.933 119.044 121.223 -0.411 0.000 2.042 110 L HA -0.189 4.293 4.340 0.237 0.000 0.210 110 L C 2.257 178.723 176.870 -0.674 0.000 1.076 110 L CA 1.877 56.134 54.840 -0.971 0.000 0.749 110 L CB -1.321 40.360 42.059 -0.629 0.000 0.893 110 L HN -0.078 nan 8.230 nan 0.000 0.432 111 Y N -0.029 120.001 120.300 -0.450 0.000 2.242 111 Y HA -0.164 4.528 4.550 0.238 0.000 0.291 111 Y C 2.592 178.297 175.900 -0.325 0.000 1.137 111 Y CA 1.509 59.361 58.100 -0.413 0.000 1.181 111 Y CB -0.063 38.221 38.460 -0.294 0.000 0.989 111 Y HN 0.230 nan 8.280 nan 0.000 0.527 112 E N -0.720 119.423 120.200 -0.095 0.000 2.118 112 E HA -0.269 4.223 4.350 0.237 0.000 0.195 112 E C 1.934 178.461 176.600 -0.122 0.000 0.992 112 E CA 1.385 57.740 56.400 -0.074 0.000 0.804 112 E CB -0.813 28.875 29.700 -0.020 0.000 0.741 112 E HN 0.628 nan 8.360 nan 0.000 0.458 113 Y N 0.864 120.968 120.300 -0.326 0.000 2.163 113 Y HA -0.142 4.549 4.550 0.235 0.000 0.288 113 Y C 2.326 178.015 175.900 -0.352 0.000 1.136 113 Y CA 1.670 59.599 58.100 -0.285 0.000 1.147 113 Y CB -0.278 37.985 38.460 -0.327 0.000 0.987 113 Y HN -0.084 nan 8.280 nan 0.000 0.509 114 M N 0.091 119.239 119.600 -0.753 0.000 2.117 114 M HA -0.217 4.405 4.480 0.237 0.000 0.262 114 M C 2.069 177.876 176.300 -0.821 0.000 1.065 114 M CA 1.976 56.635 55.300 -1.069 0.000 1.114 114 M CB -0.316 31.295 32.600 -1.649 0.000 1.361 114 M HN 0.157 nan 8.290 nan 0.000 0.408 115 K N 0.170 120.251 120.400 -0.531 0.000 2.097 115 K HA -0.148 4.314 4.320 0.237 0.000 0.205 115 K C 2.065 178.604 176.600 -0.102 0.000 1.050 115 K CA 1.136 57.356 56.287 -0.111 0.000 0.938 115 K CB -0.137 32.367 32.500 0.007 0.000 0.718 115 K HN 0.218 nan 8.250 nan 0.000 0.442 116 K N 0.464 120.758 120.400 -0.177 0.000 2.057 116 K HA -0.100 4.362 4.320 0.237 0.000 0.206 116 K C 1.899 178.393 176.600 -0.177 0.000 1.050 116 K CA 1.609 57.814 56.287 -0.136 0.000 0.935 116 K CB 0.052 32.485 32.500 -0.111 0.000 0.715 116 K HN 0.055 nan 8.250 nan 0.000 0.439 117 T N 1.242 115.599 114.554 -0.328 0.000 2.674 117 T HA -0.054 4.438 4.350 0.237 0.000 0.265 117 T C 0.436 175.030 174.700 -0.178 0.000 1.039 117 T CA 1.243 63.152 62.100 -0.318 0.000 1.150 117 T CB 0.087 68.616 68.868 -0.565 0.000 0.864 117 T HN 0.024 nan 8.240 nan 0.000 0.427 118 K N 2.052 122.377 120.400 -0.126 0.000 2.540 118 K HA 0.393 4.855 4.320 0.237 0.000 0.218 118 K C -2.910 173.716 176.600 0.042 0.000 1.017 118 K CA -2.493 53.783 56.287 -0.018 0.000 1.029 118 K CB 1.400 33.932 32.500 0.054 0.000 1.348 118 K HN 0.196 nan 8.250 nan 0.000 0.508 119 P HA 0.061 nan 4.420 nan 0.000 0.272 119 P C 0.639 177.920 177.300 -0.033 0.000 1.240 119 P CA -0.122 62.974 63.100 -0.007 0.000 0.791 119 P CB 0.818 32.504 31.700 -0.023 0.000 0.978 120 G N 0.321 109.106 108.800 -0.024 0.000 2.630 120 G HA2 0.298 4.400 3.960 0.237 0.000 0.223 120 G HA3 0.298 4.400 3.960 0.237 0.000 0.223 120 G C -0.246 174.628 174.900 -0.042 0.000 1.434 120 G CA -0.828 44.242 45.100 -0.050 0.000 1.057 120 G HN 0.576 nan 8.290 nan 0.000 0.570 121 I N 0.404 120.952 120.570 -0.036 0.000 2.826 121 I HA 0.001 4.313 4.170 0.237 0.000 0.295 121 I C 0.566 176.672 176.117 -0.019 0.000 1.213 121 I CA 0.292 61.574 61.300 -0.029 0.000 1.436 121 I CB 0.125 38.111 38.000 -0.023 0.000 1.348 121 I HN 0.495 nan 8.210 nan 0.000 0.570 122 L N 7.003 128.214 121.223 -0.021 0.000 3.742 122 L HA -0.327 4.155 4.340 0.237 0.000 0.431 122 L C 0.948 177.809 176.870 -0.014 0.000 1.220 122 L CA 0.565 55.395 54.840 -0.015 0.000 0.863 122 L CB -1.842 40.211 42.059 -0.009 0.000 1.751 122 L HN 0.817 nan 8.230 nan 0.000 0.922 123 K N -2.689 117.699 120.400 -0.020 0.000 3.193 123 K HA -0.227 4.235 4.320 0.237 0.000 0.294 123 K C 0.736 177.331 176.600 -0.009 0.000 1.185 123 K CA 1.329 57.605 56.287 -0.018 0.000 0.866 123 K CB -1.625 30.865 32.500 -0.017 0.000 1.227 123 K HN 0.782 nan 8.250 nan 0.000 0.467 124 T N -1.764 112.788 114.554 -0.003 0.000 2.907 124 T HA 0.320 4.812 4.350 0.237 0.000 0.298 124 T C 0.959 175.670 174.700 0.018 0.000 1.017 124 T CA -0.608 61.498 62.100 0.009 0.000 1.118 124 T CB 1.657 70.534 68.868 0.016 0.000 0.948 124 T HN -0.005 nan 8.240 nan 0.000 0.531 125 K N 1.890 122.306 120.400 0.026 0.000 2.137 125 K HA 0.356 4.818 4.320 0.237 0.000 0.202 125 K C 1.328 177.972 176.600 0.073 0.000 1.052 125 K CA 0.630 56.940 56.287 0.039 0.000 0.961 125 K CB -0.453 32.061 32.500 0.024 0.000 0.741 125 K HN 0.893 nan 8.250 nan 0.000 0.452 126 A N 1.775 124.640 122.820 0.075 0.000 2.565 126 A HA 0.063 4.525 4.320 0.237 0.000 0.237 126 A C -0.026 177.639 177.584 0.134 0.000 1.053 126 A CA -0.102 52.000 52.037 0.109 0.000 0.755 126 A CB -0.280 18.785 19.000 0.108 0.000 0.980 126 A HN 0.150 nan 8.150 nan 0.000 0.506 127 I N 2.946 123.629 120.570 0.189 0.000 2.618 127 I HA 0.036 4.348 4.170 0.237 0.000 0.284 127 I C 1.083 177.292 176.117 0.154 0.000 1.146 127 I CA 0.352 61.751 61.300 0.165 0.000 1.425 127 I CB 0.571 38.710 38.000 0.233 0.000 1.383 127 I HN 0.735 nan 8.210 nan 0.000 0.562 128 K N 4.911 125.312 120.400 0.002 0.000 2.284 128 K HA 0.104 4.566 4.320 0.237 0.000 0.198 128 K C 0.172 176.753 176.600 -0.030 0.000 1.048 128 K CA 0.773 57.100 56.287 0.066 0.000 0.987 128 K CB 0.952 33.484 32.500 0.053 0.000 0.800 128 K HN 0.642 nan 8.250 nan 0.000 0.486 129 W N 0.858 121.649 121.300 -0.848 0.000 2.937 129 W HA 0.181 4.981 4.660 0.235 0.000 0.360 129 W C -1.274 174.620 176.519 -1.042 0.000 1.215 129 W CA -0.751 55.946 57.345 -1.079 0.000 1.183 129 W CB 0.767 30.040 29.460 -0.311 0.000 1.458 129 W HN -0.219 nan 8.180 nan 0.000 0.574 130 N N 1.696 119.830 118.700 -0.943 0.000 2.395 130 N HA 0.038 4.919 4.740 0.237 0.000 0.246 130 N C -0.189 175.319 175.510 -0.004 0.000 1.246 130 N CA 1.235 54.048 53.050 -0.395 0.000 0.879 130 N CB -0.032 38.345 38.487 -0.183 0.000 1.098 130 N HN 0.442 nan 8.380 nan 0.000 0.444 131 F N -2.406 117.525 119.950 -0.032 0.000 2.926 131 F HA -0.239 4.428 4.527 0.234 0.000 0.288 131 F C 0.554 176.330 175.800 -0.041 0.000 0.756 131 F CA 0.317 58.356 58.000 0.065 0.000 1.292 131 F CB -2.511 36.512 39.000 0.038 0.000 1.482 131 F HN 0.272 nan 8.300 nan 0.000 0.400 132 T N 1.069 115.587 114.554 -0.061 0.000 2.930 132 T HA 0.476 4.968 4.350 0.237 0.000 0.306 132 T C 0.426 174.954 174.700 -0.285 0.000 1.045 132 T CA 0.400 62.387 62.100 -0.189 0.000 1.134 132 T CB 1.299 70.046 68.868 -0.201 0.000 0.961 132 T HN 0.438 nan 8.240 nan 0.000 0.545 133 S N 1.446 116.861 115.700 -0.474 0.000 2.548 133 S HA 0.774 5.386 4.470 0.237 0.000 0.286 133 S C -1.247 173.034 174.600 -0.530 0.000 1.098 133 S CA -1.034 56.824 58.200 -0.571 0.000 0.930 133 S CB 1.072 63.644 63.200 -1.048 0.000 1.070 133 S HN 0.449 nan 8.310 nan 0.000 0.480 134 F N 1.151 120.985 119.950 -0.194 0.000 2.482 134 F HA 0.580 5.248 4.527 0.234 0.000 0.331 134 F C -0.302 175.451 175.800 -0.078 0.000 1.115 134 F CA -0.981 56.916 58.000 -0.172 0.000 0.955 134 F CB 1.653 40.504 39.000 -0.249 0.000 1.136 134 F HN 0.486 nan 8.300 nan 0.000 0.452 135 L N 5.129 126.427 121.223 0.124 0.000 2.292 135 L HA 0.531 5.013 4.340 0.237 0.000 0.284 135 L C -0.792 176.136 176.870 0.097 0.000 1.065 135 L CA -0.308 54.630 54.840 0.163 0.000 0.806 135 L CB 0.365 42.565 42.059 0.234 0.000 1.175 135 L HN 0.310 nan 8.230 nan 0.000 0.431 136 I N 3.697 124.328 120.570 0.103 0.000 2.474 136 I HA 0.348 4.660 4.170 0.237 0.000 0.294 136 I C -0.193 175.987 176.117 0.105 0.000 1.005 136 I CA -0.784 60.556 61.300 0.066 0.000 1.113 136 I CB 1.427 39.441 38.000 0.023 0.000 1.289 136 I HN 0.612 nan 8.210 nan 0.000 0.436 137 D N 5.255 125.712 120.400 0.095 0.000 2.478 137 D HA 0.251 5.033 4.640 0.237 0.000 0.269 137 D C 0.815 177.209 176.300 0.158 0.000 1.232 137 D CA -0.445 53.622 54.000 0.113 0.000 1.059 137 D CB 0.777 41.627 40.800 0.083 0.000 1.104 137 D HN 0.369 nan 8.370 nan 0.000 0.566 138 R N -1.005 119.583 120.500 0.146 0.000 2.237 138 R HA -0.042 4.440 4.340 0.237 0.000 0.219 138 R C 0.250 176.666 176.300 0.193 0.000 1.080 138 R CA 0.977 57.175 56.100 0.164 0.000 0.995 138 R CB -0.103 30.266 30.300 0.114 0.000 0.875 138 R HN 0.468 nan 8.270 nan 0.000 0.462 139 D N -0.694 119.817 120.400 0.186 0.000 2.339 139 D HA 0.084 4.866 4.640 0.237 0.000 0.217 139 D C 0.914 177.415 176.300 0.336 0.000 1.050 139 D CA 0.559 54.687 54.000 0.213 0.000 0.856 139 D CB 0.687 41.571 40.800 0.139 0.000 0.922 139 D HN 0.344 nan 8.370 nan 0.000 0.518 140 G N 0.570 109.581 108.800 0.352 0.000 2.160 140 G HA2 -0.257 3.845 3.960 0.237 0.000 0.244 140 G HA3 -0.257 3.845 3.960 0.237 0.000 0.244 140 G C 0.171 175.088 174.900 0.028 0.000 1.022 140 G CA 0.122 45.297 45.100 0.124 0.000 0.741 140 G HN 0.272 nan 8.290 nan 0.000 0.508 141 V N 1.210 121.184 119.914 0.099 0.000 2.398 141 V HA 0.487 4.749 4.120 0.237 0.000 0.286 141 V C -1.816 174.299 176.094 0.036 0.000 1.026 141 V CA -1.896 60.467 62.300 0.104 0.000 0.868 141 V CB 1.914 33.797 31.823 0.101 0.000 0.982 141 V HN 0.120 nan 8.190 nan 0.000 0.443 142 P HA 0.126 nan 4.420 nan 0.000 0.271 142 P C 0.548 177.817 177.300 -0.053 0.000 1.226 142 P CA 0.116 63.177 63.100 -0.066 0.000 0.765 142 P CB 0.964 32.544 31.700 -0.200 0.000 0.835 143 V N 0.190 120.085 119.914 -0.031 0.000 3.570 143 V HA 0.330 4.592 4.120 0.237 0.000 0.257 143 V C 0.247 176.272 176.094 -0.115 0.000 1.272 143 V CA 0.699 62.969 62.300 -0.051 0.000 1.079 143 V CB -0.170 31.642 31.823 -0.018 0.000 0.829 143 V HN 0.267 nan 8.190 nan 0.000 0.454 144 E N 1.184 121.282 120.200 -0.170 0.000 2.331 144 E HA 0.483 4.975 4.350 0.237 0.000 0.275 144 E C -1.361 174.953 176.600 -0.477 0.000 0.895 144 E CA -0.495 55.657 56.400 -0.414 0.000 0.753 144 E CB 3.028 32.277 29.700 -0.752 0.000 1.216 144 E HN 0.354 nan 8.360 nan 0.000 0.434 145 R N 2.468 122.632 120.500 -0.561 0.000 2.294 145 R HA 0.458 4.940 4.340 0.237 0.000 0.319 145 R C -1.073 174.760 176.300 -0.778 0.000 0.984 145 R CA -0.341 55.322 56.100 -0.729 0.000 0.861 145 R CB 0.460 30.407 30.300 -0.589 0.000 1.104 145 R HN 0.243 nan 8.270 nan 0.000 0.451 146 F N 1.283 120.980 119.950 -0.422 0.000 2.450 146 F HA 0.340 5.008 4.527 0.235 0.000 0.332 146 F C 0.692 176.303 175.800 -0.315 0.000 1.093 146 F CA -0.401 57.415 58.000 -0.306 0.000 1.003 146 F CB 2.104 40.944 39.000 -0.267 0.000 1.151 146 F HN 0.407 nan 8.300 nan 0.000 0.474 147 S N 2.739 118.425 115.700 -0.025 0.000 2.603 147 S HA 0.307 4.919 4.470 0.237 0.000 0.268 147 S C -2.430 172.082 174.600 -0.147 0.000 1.317 147 S CA -1.039 57.097 58.200 -0.106 0.000 1.012 147 S CB 0.560 63.712 63.200 -0.080 0.000 0.926 147 S HN 0.243 nan 8.310 nan 0.000 0.539 148 P HA 0.167 nan 4.420 nan 0.000 0.264 148 P C 0.833 177.760 177.300 -0.623 0.000 1.183 148 P CA 0.956 63.770 63.100 -0.476 0.000 0.763 148 P CB 0.171 31.475 31.700 -0.659 0.000 0.807 149 G N 1.900 110.407 108.800 -0.488 0.000 2.213 149 G HA2 -0.199 3.902 3.960 0.237 0.000 0.236 149 G HA3 -0.199 3.902 3.960 0.237 0.000 0.236 149 G C 0.449 175.329 174.900 -0.033 0.000 0.991 149 G CA -0.054 44.973 45.100 -0.121 0.000 0.629 149 G HN 0.844 nan 8.290 nan 0.000 0.517 150 A N 0.847 123.630 122.820 -0.061 0.000 2.567 150 A HA 0.541 5.003 4.320 0.237 0.000 0.240 150 A C 1.134 178.669 177.584 -0.082 0.000 1.053 150 A CA 1.288 53.285 52.037 -0.066 0.000 0.755 150 A CB 0.026 18.969 19.000 -0.095 0.000 0.978 150 A HN 2.035 nan 8.150 nan 0.000 0.507 151 S N 2.094 117.746 115.700 -0.080 0.000 2.645 151 S HA 0.362 4.974 4.470 0.237 0.000 0.266 151 S C 1.236 175.775 174.600 -0.103 0.000 1.258 151 S CA -0.265 57.899 58.200 -0.060 0.000 0.990 151 S CB 0.981 64.162 63.200 -0.032 0.000 0.967 151 S HN 0.728 nan 8.310 nan 0.000 0.556 152 V N 2.224 122.105 119.914 -0.054 0.000 2.252 152 V HA -0.260 4.002 4.120 0.237 0.000 0.249 152 V C 2.721 178.775 176.094 -0.067 0.000 1.056 152 V CA 2.311 64.585 62.300 -0.044 0.000 1.022 152 V CB -1.152 30.671 31.823 0.001 0.000 0.641 152 V HN 0.954 nan 8.190 nan 0.000 0.445 153 K N -0.064 120.308 120.400 -0.047 0.000 2.097 153 K HA -0.182 4.280 4.320 0.237 0.000 0.205 153 K C 1.679 178.242 176.600 -0.061 0.000 1.050 153 K CA 1.726 57.990 56.287 -0.038 0.000 0.938 153 K CB -0.893 31.596 32.500 -0.018 0.000 0.718 153 K HN 0.404 nan 8.250 nan 0.000 0.442 154 D N 1.424 121.771 120.400 -0.088 0.000 2.104 154 D HA -0.091 4.691 4.640 0.237 0.000 0.194 154 D C 2.182 178.368 176.300 -0.190 0.000 0.994 154 D CA 1.071 55.015 54.000 -0.094 0.000 0.830 154 D CB -0.234 40.509 40.800 -0.095 0.000 0.959 154 D HN 0.247 nan 8.370 nan 0.000 0.452 155 I N 0.854 121.174 120.570 -0.418 0.000 2.353 155 I HA -0.163 4.149 4.170 0.237 0.000 0.248 155 I C 2.221 178.193 176.117 -0.241 0.000 1.119 155 I CA 0.793 61.699 61.300 -0.656 0.000 1.417 155 I CB -0.157 37.384 38.000 -0.764 0.000 1.078 155 I HN -0.069 nan 8.210 nan 0.000 0.421 156 E N 0.874 120.977 120.200 -0.162 0.000 2.160 156 E HA -0.296 4.196 4.350 0.237 0.000 0.195 156 E C 2.009 178.568 176.600 -0.069 0.000 0.991 156 E CA 1.090 57.421 56.400 -0.114 0.000 0.810 156 E CB -0.044 29.634 29.700 -0.037 0.000 0.742 156 E HN 0.235 nan 8.360 nan 0.000 0.466 157 K N 0.709 121.091 120.400 -0.030 0.000 2.173 157 K HA -0.202 4.260 4.320 0.237 0.000 0.207 157 K C 1.605 178.219 176.600 0.024 0.000 1.046 157 K CA 1.406 57.697 56.287 0.007 0.000 0.929 157 K CB 0.249 32.770 32.500 0.034 0.000 0.720 157 K HN -0.086 nan 8.250 nan 0.000 0.453 158 K N -0.941 119.494 120.400 0.058 0.000 2.350 158 K HA 0.050 4.512 4.320 0.237 0.000 0.196 158 K C 1.816 178.423 176.600 0.011 0.000 1.084 158 K CA 0.255 56.586 56.287 0.074 0.000 0.967 158 K CB -0.240 32.377 32.500 0.195 0.000 0.950 158 K HN 0.090 nan 8.250 nan 0.000 0.512 159 L N 1.858 123.049 121.223 -0.053 0.000 2.056 159 L HA 0.022 4.504 4.340 0.237 0.000 0.207 159 L C 2.014 178.742 176.870 -0.238 0.000 1.078 159 L CA 1.324 56.058 54.840 -0.176 0.000 0.749 159 L CB -0.420 41.423 42.059 -0.361 0.000 0.901 159 L HN 0.004 nan 8.230 nan 0.000 0.433 160 I N 0.046 120.483 120.570 -0.222 0.000 2.099 160 I HA -0.236 4.076 4.170 0.237 0.000 0.239 160 I C -0.321 175.741 176.117 -0.092 0.000 1.066 160 I CA 1.569 62.764 61.300 -0.175 0.000 1.324 160 I CB -1.531 36.410 38.000 -0.099 0.000 1.037 160 I HN 0.234 nan 8.210 nan 0.000 0.401 161 P HA -0.182 nan 4.420 nan 0.000 0.217 161 P C 1.763 179.050 177.300 -0.022 0.000 1.148 161 P CA 1.218 64.302 63.100 -0.026 0.000 0.828 161 P CB 0.053 31.745 31.700 -0.013 0.000 0.783 162 L N -1.240 119.965 121.223 -0.030 0.000 2.027 162 L HA -0.108 4.374 4.340 0.237 0.000 0.206 162 L C 2.313 179.178 176.870 -0.008 0.000 1.074 162 L CA 1.667 56.502 54.840 -0.009 0.000 0.745 162 L CB -1.351 40.709 42.059 0.002 0.000 0.898 162 L HN -0.108 nan 8.230 nan 0.000 0.433 163 L N -0.951 120.242 121.223 -0.051 0.000 2.083 163 L HA -0.229 4.253 4.340 0.237 0.000 0.209 163 L C 2.329 179.199 176.870 -0.001 0.000 1.083 163 L CA 1.280 56.100 54.840 -0.034 0.000 0.752 163 L CB -0.488 41.507 42.059 -0.107 0.000 0.899 163 L HN 0.343 nan 8.230 nan 0.000 0.433 164 E N -0.315 119.879 120.200 -0.009 0.000 2.347 164 E HA -0.081 4.411 4.350 0.237 0.000 0.196 164 E C 1.233 177.841 176.600 0.014 0.000 1.008 164 E CA 0.531 56.934 56.400 0.006 0.000 0.852 164 E CB 0.053 29.753 29.700 0.001 0.000 0.783 164 E HN 0.526 nan 8.360 nan 0.000 0.505 165 S N 0.049 115.758 115.700 0.015 0.000 2.626 165 S HA 0.359 4.971 4.470 0.237 0.000 0.257 165 S C 0.820 175.438 174.600 0.029 0.000 1.288 165 S CA -0.091 58.122 58.200 0.022 0.000 0.980 165 S CB 0.447 63.662 63.200 0.024 0.000 0.975 165 S HN 0.394 nan 8.310 nan 0.000 0.577 166 T N 0.000 114.572 114.554 0.030 0.000 3.816 166 T HA 0.000 4.492 4.350 0.237 0.000 0.228 166 T CA 0.000 62.119 62.100 0.031 0.000 1.349 166 T CB 0.000 68.892 68.868 0.040 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658