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 1flv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTESVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTWNIGE LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.696 176.600 0.160 0.000 0.988 2 K CA 0.000 56.349 56.287 0.104 0.000 0.838 2 K CB 0.000 32.539 32.500 0.065 0.000 1.064 3 K N 1.527 122.001 120.400 0.123 0.000 2.487 3 K HA 0.290 4.640 4.320 0.049 0.000 0.192 3 K C 0.626 177.341 176.600 0.191 0.000 1.027 3 K CA 0.527 56.922 56.287 0.179 0.000 1.054 3 K CB 0.038 32.632 32.500 0.157 0.000 0.824 3 K HN 0.143 nan 8.250 nan 0.000 0.510 4 I N 1.446 122.044 120.570 0.046 0.000 2.436 4 I HA 0.281 4.481 4.170 0.049 0.000 0.289 4 I C -0.277 175.672 176.117 -0.279 0.000 1.010 4 I CA -1.111 60.115 61.300 -0.123 0.000 1.098 4 I CB 2.068 39.865 38.000 -0.338 0.000 1.266 4 I HN 0.090 nan 8.210 nan 0.000 0.434 5 G N 6.612 115.060 108.800 -0.585 0.000 2.370 5 G HA2 0.543 4.532 3.960 0.049 0.000 0.317 5 G HA3 0.543 4.532 3.960 0.049 0.000 0.317 5 G C -1.218 173.550 174.900 -0.220 0.000 1.162 5 G CA -0.322 44.216 45.100 -0.938 0.000 0.922 5 G HN 0.359 nan 8.290 nan 0.000 0.454 6 L N 3.299 124.438 121.223 -0.140 0.000 2.280 6 L HA 0.717 5.087 4.340 0.049 0.000 0.287 6 L C -1.559 175.320 176.870 0.016 0.000 1.023 6 L CA -1.809 53.096 54.840 0.108 0.000 0.819 6 L CB 0.432 42.590 42.059 0.165 0.000 1.212 6 L HN 0.308 nan 8.230 nan 0.000 0.420 7 F N 6.880 126.966 119.950 0.228 0.000 2.388 7 F HA 0.534 5.090 4.527 0.048 0.000 0.358 7 F C -0.194 175.813 175.800 0.345 0.000 1.122 7 F CA -0.297 57.818 58.000 0.191 0.000 1.056 7 F CB 0.755 39.848 39.000 0.155 0.000 1.155 7 F HN 0.553 nan 8.300 nan 0.000 0.461 8 Y N 0.634 121.080 120.300 0.243 0.000 2.633 8 Y HA 0.989 5.572 4.550 0.055 0.000 0.339 8 Y C -0.378 175.588 175.900 0.110 0.000 1.045 8 Y CA -1.988 56.277 58.100 0.276 0.000 1.098 8 Y CB 1.523 40.122 38.460 0.231 0.000 1.296 8 Y HN 0.613 nan 8.280 nan 0.000 0.494 9 G N -0.164 108.830 108.800 0.324 0.000 2.563 9 G HA2 0.533 4.523 3.960 0.049 0.000 0.302 9 G HA3 0.533 4.523 3.960 0.049 0.000 0.302 9 G C -1.725 173.364 174.900 0.315 0.000 1.301 9 G CA -1.006 44.177 45.100 0.137 0.000 0.965 9 G HN 0.788 nan 8.290 nan 0.000 0.480 10 T N -0.107 114.576 114.554 0.215 0.000 2.993 10 T HA 0.363 4.743 4.350 0.049 0.000 0.312 10 T C 0.091 174.832 174.700 0.069 0.000 1.115 10 T CA -0.488 61.737 62.100 0.208 0.000 1.027 10 T CB 1.935 70.964 68.868 0.269 0.000 1.116 10 T HN 0.326 nan 8.240 nan 0.000 0.464 11 Q N 1.579 121.399 119.800 0.034 0.000 2.123 11 Q HA 0.088 4.457 4.340 0.049 0.000 0.193 11 Q C 1.958 177.927 176.000 -0.052 0.000 0.981 11 Q CA 1.790 57.486 55.803 -0.179 0.000 0.833 11 Q CB -0.405 27.910 28.738 -0.706 0.000 0.914 11 Q HN 0.878 nan 8.270 nan 0.000 0.484 12 T N -2.776 111.842 114.554 0.107 0.000 3.163 12 T HA 0.416 4.795 4.350 0.049 0.000 0.252 12 T C 1.108 175.873 174.700 0.108 0.000 1.056 12 T CA 0.591 62.759 62.100 0.114 0.000 0.947 12 T CB 0.532 69.523 68.868 0.204 0.000 1.016 12 T HN 0.465 nan 8.240 nan 0.000 0.554 13 G N 2.185 111.051 108.800 0.110 0.000 2.241 13 G HA2 -0.367 3.622 3.960 0.049 0.000 0.244 13 G HA3 -0.367 3.622 3.960 0.049 0.000 0.244 13 G C 0.930 175.881 174.900 0.085 0.000 0.998 13 G CA 0.558 45.711 45.100 0.089 0.000 0.621 13 G HN 0.639 nan 8.290 nan 0.000 0.519 14 K N 1.194 121.658 120.400 0.106 0.000 2.057 14 K HA 0.036 4.385 4.320 0.049 0.000 0.207 14 K C 2.290 178.935 176.600 0.076 0.000 1.049 14 K CA 2.702 59.037 56.287 0.080 0.000 0.931 14 K CB -0.978 31.573 32.500 0.085 0.000 0.714 14 K HN 0.369 nan 8.250 nan 0.000 0.440 15 T N 0.668 115.292 114.554 0.118 0.000 2.951 15 T HA -0.084 4.295 4.350 0.049 0.000 0.268 15 T C 1.561 176.285 174.700 0.041 0.000 1.073 15 T CA 1.326 63.516 62.100 0.151 0.000 1.134 15 T CB -0.151 68.829 68.868 0.186 0.000 0.884 15 T HN 0.524 nan 8.240 nan 0.000 0.479 16 E N 1.512 121.676 120.200 -0.060 0.000 2.047 16 E HA -0.151 4.229 4.350 0.049 0.000 0.191 16 E C 2.374 178.840 176.600 -0.223 0.000 0.987 16 E CA 1.460 57.662 56.400 -0.330 0.000 0.799 16 E CB -0.108 29.531 29.700 -0.102 0.000 0.752 16 E HN 0.561 nan 8.360 nan 0.000 0.449 17 S N 0.305 115.952 115.700 -0.088 0.000 2.383 17 S HA -0.165 4.335 4.470 0.049 0.000 0.229 17 S C 2.148 176.699 174.600 -0.081 0.000 1.030 17 S CA 1.548 59.707 58.200 -0.067 0.000 1.002 17 S CB -0.833 62.352 63.200 -0.027 0.000 0.829 17 S HN 0.279 nan 8.310 nan 0.000 0.467 18 V N 0.686 120.559 119.914 -0.068 0.000 2.548 18 V HA 0.183 4.332 4.120 0.049 0.000 0.249 18 V C 2.924 178.897 176.094 -0.201 0.000 1.055 18 V CA 1.036 63.270 62.300 -0.110 0.000 1.065 18 V CB -1.852 29.924 31.823 -0.078 0.000 0.681 18 V HN 0.574 nan 8.190 nan 0.000 0.462 19 A N 0.582 123.296 122.820 -0.177 0.000 1.972 19 A HA -0.201 4.148 4.320 0.049 0.000 0.219 19 A C 2.166 179.655 177.584 -0.158 0.000 1.169 19 A CA 1.849 53.767 52.037 -0.197 0.000 0.635 19 A CB -0.554 18.295 19.000 -0.251 0.000 0.810 19 A HN 0.648 nan 8.150 nan 0.000 0.446 20 E N -0.185 119.925 120.200 -0.149 0.000 2.110 20 E HA -0.169 4.210 4.350 0.049 0.000 0.193 20 E C 1.826 178.391 176.600 -0.059 0.000 0.988 20 E CA 1.332 57.680 56.400 -0.087 0.000 0.804 20 E CB -0.316 29.339 29.700 -0.075 0.000 0.745 20 E HN 0.732 nan 8.360 nan 0.000 0.458 21 I N 0.495 121.019 120.570 -0.076 0.000 2.202 21 I HA -0.255 3.944 4.170 0.049 0.000 0.242 21 I C 2.108 178.200 176.117 -0.042 0.000 1.091 21 I CA 0.656 61.921 61.300 -0.059 0.000 1.368 21 I CB -0.228 37.727 38.000 -0.076 0.000 1.058 21 I HN 0.080 nan 8.210 nan 0.000 0.410 22 I N 0.824 121.353 120.570 -0.068 0.000 2.151 22 I HA -0.324 3.875 4.170 0.049 0.000 0.243 22 I C 2.672 178.889 176.117 0.166 0.000 1.080 22 I CA 1.557 62.872 61.300 0.025 0.000 1.339 22 I CB -0.868 37.088 38.000 -0.074 0.000 1.039 22 I HN 0.197 nan 8.210 nan 0.000 0.409 23 R N 0.715 121.266 120.500 0.084 0.000 2.080 23 R HA -0.222 4.148 4.340 0.049 0.000 0.236 23 R C 1.848 178.207 176.300 0.099 0.000 1.137 23 R CA 2.295 58.451 56.100 0.093 0.000 0.943 23 R CB -0.479 29.837 30.300 0.026 0.000 0.846 23 R HN 0.330 nan 8.270 nan 0.000 0.431 24 D N 0.260 120.688 120.400 0.047 0.000 2.149 24 D HA -0.172 4.498 4.640 0.049 0.000 0.198 24 D C 1.810 178.130 176.300 0.034 0.000 0.990 24 D CA 1.214 55.234 54.000 0.032 0.000 0.839 24 D CB -0.310 40.493 40.800 0.006 0.000 0.948 24 D HN 0.317 nan 8.370 nan 0.000 0.460 25 E N -0.388 119.824 120.200 0.021 0.000 2.150 25 E HA -0.082 4.297 4.350 0.049 0.000 0.193 25 E C 1.684 178.236 176.600 -0.080 0.000 0.985 25 E CA 0.571 56.944 56.400 -0.045 0.000 0.814 25 E CB -0.352 29.299 29.700 -0.083 0.000 0.752 25 E HN 0.229 nan 8.360 nan 0.000 0.466 26 F N -1.061 118.880 119.950 -0.015 0.000 2.206 26 F HA 0.140 4.701 4.527 0.057 0.000 0.298 26 F C 1.704 177.502 175.800 -0.004 0.000 1.090 26 F CA 1.412 59.407 58.000 -0.009 0.000 1.323 26 F CB 0.270 39.270 39.000 0.000 0.000 1.028 26 F HN 0.213 nan 8.300 nan 0.000 0.492 27 G N -0.981 107.923 108.800 0.173 0.000 2.168 27 G HA2 -0.002 3.987 3.960 0.049 0.000 0.066 27 G HA3 -0.002 3.987 3.960 0.049 0.000 0.066 27 G C -0.199 174.750 174.900 0.083 0.000 0.769 27 G CA 0.199 45.362 45.100 0.105 0.000 1.176 27 G HN 0.135 nan 8.290 nan 0.000 0.423 28 N N -0.348 118.397 118.700 0.075 0.000 2.251 28 N HA 0.038 4.808 4.740 0.049 0.000 0.323 28 N C 0.654 176.187 175.510 0.039 0.000 0.966 28 N CA 1.438 54.518 53.050 0.050 0.000 0.656 28 N CB -0.368 38.138 38.487 0.032 0.000 2.147 28 N HN 0.530 nan 8.380 nan 0.000 0.877 29 D N 0.639 121.064 120.400 0.042 0.000 2.367 29 D HA 0.233 4.903 4.640 0.049 0.000 0.207 29 D C 1.408 177.732 176.300 0.040 0.000 1.034 29 D CA 0.001 54.022 54.000 0.036 0.000 0.861 29 D CB 0.216 41.036 40.800 0.033 0.000 0.943 29 D HN 0.092 nan 8.370 nan 0.000 0.515 30 V N 0.312 120.254 119.914 0.047 0.000 2.427 30 V HA -0.038 4.111 4.120 0.049 0.000 0.248 30 V C 1.146 177.225 176.094 -0.025 0.000 1.051 30 V CA 1.020 63.336 62.300 0.026 0.000 1.048 30 V CB 0.072 31.930 31.823 0.058 0.000 0.666 30 V HN 0.332 nan 8.190 nan 0.000 0.456 31 V N -0.083 119.807 119.914 -0.041 0.000 2.628 31 V HA 0.733 4.882 4.120 0.049 0.000 0.306 31 V C -0.406 175.667 176.094 -0.035 0.000 1.045 31 V CA 0.097 62.345 62.300 -0.087 0.000 0.905 31 V CB 1.976 33.694 31.823 -0.175 0.000 0.997 31 V HN 0.407 nan 8.190 nan 0.000 0.436 32 T N 6.216 120.745 114.554 -0.042 0.000 2.863 32 T HA 0.685 5.065 4.350 0.049 0.000 0.285 32 T C -1.090 173.527 174.700 -0.138 0.000 1.009 32 T CA -0.607 61.454 62.100 -0.065 0.000 0.989 32 T CB 1.354 70.221 68.868 -0.003 0.000 1.004 32 T HN 0.599 nan 8.240 nan 0.000 0.455 33 L N 4.444 125.563 121.223 -0.173 0.000 2.357 33 L HA 0.536 4.906 4.340 0.049 0.000 0.273 33 L C 0.231 176.884 176.870 -0.362 0.000 1.080 33 L CA -0.243 54.538 54.840 -0.097 0.000 0.803 33 L CB 1.076 43.192 42.059 0.095 0.000 1.174 33 L HN 0.729 nan 8.230 nan 0.000 0.443 34 H N 1.176 120.032 119.070 -0.358 0.000 2.924 34 H HA 0.169 4.754 4.556 0.048 0.000 0.333 34 H C -1.235 173.698 175.328 -0.657 0.000 0.979 34 H CA -0.879 54.849 56.048 -0.534 0.000 1.326 34 H CB 2.055 31.187 29.762 -1.050 0.000 1.600 34 H HN 0.474 nan 8.280 nan 0.000 0.520 35 D N 3.104 123.172 120.400 -0.553 0.000 2.343 35 D HA -0.004 4.665 4.640 0.049 0.000 0.255 35 D C 1.338 177.359 176.300 -0.465 0.000 1.187 35 D CA -0.333 53.168 54.000 -0.833 0.000 0.875 35 D CB 1.475 42.001 40.800 -0.456 0.000 1.136 35 D HN 0.365 nan 8.370 nan 0.000 0.469 36 V N 1.983 121.582 119.914 -0.526 0.000 3.380 36 V HA -0.071 4.078 4.120 0.049 0.000 0.268 36 V C 1.738 177.637 176.094 -0.324 0.000 1.168 36 V CA 1.289 63.319 62.300 -0.450 0.000 1.156 36 V CB -0.956 30.335 31.823 -0.886 0.000 0.785 36 V HN 0.531 nan 8.190 nan 0.000 0.487 37 S N 1.800 117.347 115.700 -0.256 0.000 2.423 37 S HA -0.240 4.260 4.470 0.049 0.000 0.231 37 S C 1.828 176.355 174.600 -0.122 0.000 1.014 37 S CA 1.311 59.414 58.200 -0.162 0.000 0.965 37 S CB -0.529 62.595 63.200 -0.126 0.000 0.785 37 S HN 0.917 nan 8.310 nan 0.000 0.495 38 Q N 0.489 120.217 119.800 -0.121 0.000 2.247 38 Q HA 0.563 4.932 4.340 0.049 0.000 0.211 38 Q C 0.503 176.479 176.000 -0.041 0.000 0.861 38 Q CA 0.081 55.840 55.803 -0.072 0.000 0.949 38 Q CB 0.242 28.943 28.738 -0.061 0.000 1.115 38 Q HN 0.519 nan 8.270 nan 0.000 0.507 39 A N 1.224 124.014 122.820 -0.050 0.000 2.295 39 A HA 0.503 4.853 4.320 0.049 0.000 0.318 39 A C -0.465 177.115 177.584 -0.006 0.000 1.134 39 A CA -0.595 51.460 52.037 0.030 0.000 0.827 39 A CB 0.907 19.972 19.000 0.109 0.000 1.136 39 A HN 0.138 nan 8.150 nan 0.000 0.493 40 E N 0.565 120.775 120.200 0.015 0.000 2.248 40 E HA 0.228 4.607 4.350 0.049 0.000 0.272 40 E C 1.038 177.616 176.600 -0.038 0.000 1.008 40 E CA -0.760 55.630 56.400 -0.017 0.000 0.856 40 E CB 1.582 31.274 29.700 -0.014 0.000 1.120 40 E HN 0.285 nan 8.360 nan 0.000 0.397 41 V N 2.356 122.239 119.914 -0.052 0.000 2.688 41 V HA -0.238 3.912 4.120 0.049 0.000 0.256 41 V C 1.626 177.655 176.094 -0.108 0.000 1.084 41 V CA 2.620 64.877 62.300 -0.072 0.000 1.103 41 V CB -0.606 31.196 31.823 -0.034 0.000 0.688 41 V HN 0.766 nan 8.190 nan 0.000 0.480 42 T N -2.477 112.027 114.554 -0.084 0.000 2.995 42 T HA -0.122 4.257 4.350 0.049 0.000 0.269 42 T C 1.431 176.077 174.700 -0.089 0.000 1.091 42 T CA 0.986 63.029 62.100 -0.095 0.000 1.128 42 T CB -0.396 68.431 68.868 -0.068 0.000 0.891 42 T HN 0.476 nan 8.240 nan 0.000 0.492 43 D N 1.917 122.288 120.400 -0.048 0.000 2.221 43 D HA -0.035 4.635 4.640 0.049 0.000 0.204 43 D C 1.893 178.167 176.300 -0.043 0.000 0.982 43 D CA 0.678 54.697 54.000 0.032 0.000 0.857 43 D CB -0.385 40.537 40.800 0.204 0.000 0.934 43 D HN 0.394 nan 8.370 nan 0.000 0.475 44 L N 0.440 121.483 121.223 -0.300 0.000 2.275 44 L HA -0.096 4.274 4.340 0.049 0.000 0.215 44 L C 1.758 178.548 176.870 -0.133 0.000 1.119 44 L CA 0.743 55.369 54.840 -0.356 0.000 0.790 44 L CB -0.483 41.371 42.059 -0.342 0.000 0.919 44 L HN 0.030 nan 8.230 nan 0.000 0.443 45 N N -0.171 118.428 118.700 -0.167 0.000 2.244 45 N HA -0.162 4.607 4.740 0.049 0.000 0.183 45 N C 0.900 176.325 175.510 -0.141 0.000 1.016 45 N CA 0.889 53.834 53.050 -0.175 0.000 0.866 45 N CB -0.025 38.362 38.487 -0.168 0.000 0.980 45 N HN 0.310 nan 8.380 nan 0.000 0.430 46 D N -0.350 119.952 120.400 -0.162 0.000 2.371 46 D HA -0.030 4.639 4.640 0.049 0.000 0.234 46 D C -0.570 175.420 176.300 -0.516 0.000 1.049 46 D CA 0.898 54.698 54.000 -0.333 0.000 0.907 46 D CB 0.106 40.648 40.800 -0.429 0.000 0.891 46 D HN 0.331 nan 8.370 nan 0.000 0.531 47 Y N -0.320 119.951 120.300 -0.048 0.000 2.512 47 Y HA 0.216 4.797 4.550 0.052 0.000 0.348 47 Y C 1.105 176.929 175.900 -0.128 0.000 0.990 47 Y CA -0.883 57.188 58.100 -0.049 0.000 1.033 47 Y CB 1.576 40.055 38.460 0.033 0.000 1.259 47 Y HN -0.373 nan 8.280 nan 0.000 0.461 48 Q N 0.889 120.635 119.800 -0.089 0.000 2.384 48 Q HA 0.150 4.520 4.340 0.049 0.000 0.207 48 Q C -1.089 174.577 176.000 -0.556 0.000 0.904 48 Q CA 0.478 56.075 55.803 -0.343 0.000 0.933 48 Q CB 0.532 28.972 28.738 -0.496 0.000 1.077 48 Q HN 0.609 nan 8.270 nan 0.000 0.522 49 Y N -0.048 120.181 120.300 -0.119 0.000 2.338 49 Y HA 0.535 5.116 4.550 0.051 0.000 0.333 49 Y C -0.349 175.401 175.900 -0.250 0.000 0.968 49 Y CA -0.734 57.119 58.100 -0.412 0.000 1.123 49 Y CB 1.385 39.310 38.460 -0.892 0.000 1.165 49 Y HN -0.200 nan 8.280 nan 0.000 0.452 50 L N 4.679 125.915 121.223 0.023 0.000 2.381 50 L HA 0.674 5.044 4.340 0.049 0.000 0.268 50 L C -0.911 176.039 176.870 0.134 0.000 0.997 50 L CA -0.744 54.139 54.840 0.071 0.000 0.818 50 L CB 2.567 44.673 42.059 0.079 0.000 1.310 50 L HN 0.533 nan 8.230 nan 0.000 0.416 51 I N 3.591 124.257 120.570 0.161 0.000 2.465 51 I HA 0.408 4.608 4.170 0.049 0.000 0.291 51 I C -0.870 175.385 176.117 0.230 0.000 1.014 51 I CA -0.647 60.785 61.300 0.220 0.000 1.093 51 I CB 2.272 40.466 38.000 0.324 0.000 1.267 51 I HN 0.292 nan 8.210 nan 0.000 0.431 52 I N 4.967 125.562 120.570 0.041 0.000 2.362 52 I HA 0.435 4.635 4.170 0.049 0.000 0.289 52 I C 0.503 176.540 176.117 -0.132 0.000 0.994 52 I CA -0.340 60.974 61.300 0.024 0.000 1.158 52 I CB 1.273 39.093 38.000 -0.300 0.000 1.315 52 I HN 0.591 nan 8.210 nan 0.000 0.451 53 G N 4.720 113.438 108.800 -0.138 0.000 2.416 53 G HA2 0.544 4.534 3.960 0.049 0.000 0.324 53 G HA3 0.544 4.534 3.960 0.049 0.000 0.324 53 G C -1.308 173.411 174.900 -0.302 0.000 1.194 53 G CA -0.339 44.196 45.100 -0.941 0.000 0.922 53 G HN 0.660 nan 8.290 nan 0.000 0.467 54 C N 5.072 124.135 119.300 -0.394 0.000 2.871 54 C HA 0.684 5.173 4.460 0.049 0.000 0.378 54 C C -2.501 172.422 174.990 -0.111 0.000 1.052 54 C CA -1.387 57.568 59.018 -0.106 0.000 1.250 54 C CB 1.994 29.588 27.740 -0.243 0.000 1.689 54 C HN 0.638 nan 8.230 nan 0.000 0.506 55 P HA 0.274 nan 4.420 nan 0.000 0.274 55 P C -0.615 176.668 177.300 -0.028 0.000 1.237 55 P CA 0.329 63.426 63.100 -0.005 0.000 0.793 55 P CB 0.710 32.505 31.700 0.159 0.000 0.977 56 T N 2.135 116.556 114.554 -0.222 0.000 2.767 56 T HA 0.327 4.706 4.350 0.049 0.000 0.288 56 T C -0.593 173.857 174.700 -0.416 0.000 0.963 56 T CA 0.120 62.087 62.100 -0.222 0.000 1.019 56 T CB 0.230 68.941 68.868 -0.262 0.000 0.923 56 T HN 0.368 nan 8.240 nan 0.000 0.468 57 W N 1.271 122.480 121.300 -0.152 0.000 2.820 57 W HA 0.385 5.076 4.660 0.051 0.000 0.350 57 W C 0.114 176.539 176.519 -0.157 0.000 1.116 57 W CA -0.802 56.445 57.345 -0.164 0.000 1.146 57 W CB 0.794 30.196 29.460 -0.097 0.000 1.433 57 W HN 0.558 nan 8.180 nan 0.000 0.561 58 N N 2.354 121.128 118.700 0.123 0.000 2.699 58 N HA -0.247 4.522 4.740 0.049 0.000 0.256 58 N C -0.521 175.000 175.510 0.019 0.000 0.993 58 N CA 1.611 54.706 53.050 0.075 0.000 0.759 58 N CB -1.684 36.877 38.487 0.123 0.000 0.906 58 N HN 0.637 nan 8.380 nan 0.000 0.541 59 I N -2.213 118.331 120.570 -0.044 0.000 7.533 59 I HA -0.277 3.922 4.170 0.049 0.000 0.126 59 I C 1.194 177.316 176.117 0.008 0.000 1.830 59 I CA 1.005 62.328 61.300 0.038 0.000 2.068 59 I CB -1.622 36.439 38.000 0.102 0.000 3.648 59 I HN 0.627 nan 8.210 nan 0.000 0.179 60 G N 2.514 111.294 108.800 -0.035 0.000 2.143 60 G HA2 -0.232 3.758 3.960 0.049 0.000 0.249 60 G HA3 -0.232 3.758 3.960 0.049 0.000 0.249 60 G C 0.052 174.920 174.900 -0.053 0.000 0.981 60 G CA 0.495 45.570 45.100 -0.042 0.000 0.665 60 G HN 0.698 nan 8.290 nan 0.000 0.528 61 E N -0.688 119.493 120.200 -0.032 0.000 2.232 61 E HA 0.662 5.042 4.350 0.049 0.000 0.265 61 E C 0.019 176.614 176.600 -0.009 0.000 1.001 61 E CA -1.265 55.120 56.400 -0.025 0.000 0.870 61 E CB 1.287 30.995 29.700 0.015 0.000 1.175 61 E HN 0.030 nan 8.360 nan 0.000 0.407 62 L N 2.094 123.295 121.223 -0.037 0.000 2.461 62 L HA -0.022 4.348 4.340 0.049 0.000 0.272 62 L C 0.573 177.508 176.870 0.108 0.000 1.197 62 L CA 0.567 55.409 54.840 0.003 0.000 0.836 62 L CB 0.223 42.262 42.059 -0.033 0.000 1.105 62 L HN 0.474 nan 8.230 nan 0.000 0.477 63 Q N 1.302 121.214 119.800 0.186 0.000 2.361 63 Q HA -0.011 4.358 4.340 0.049 0.000 0.276 63 Q C 1.161 177.214 176.000 0.089 0.000 1.022 63 Q CA 0.727 56.634 55.803 0.174 0.000 0.898 63 Q CB 1.082 29.975 28.738 0.258 0.000 1.246 63 Q HN 0.860 nan 8.270 nan 0.000 0.410 64 S N 3.559 119.244 115.700 -0.026 0.000 2.380 64 S HA -0.217 4.282 4.470 0.049 0.000 0.229 64 S C 0.933 175.534 174.600 0.001 0.000 1.043 64 S CA 1.832 60.016 58.200 -0.026 0.000 1.038 64 S CB -0.105 63.041 63.200 -0.088 0.000 0.872 64 S HN 0.724 nan 8.310 nan 0.000 0.456 65 D N 0.013 120.402 120.400 -0.019 0.000 2.183 65 D HA -0.024 4.645 4.640 0.049 0.000 0.203 65 D C 1.470 177.748 176.300 -0.037 0.000 0.969 65 D CA 0.806 54.768 54.000 -0.063 0.000 0.842 65 D CB -0.338 40.378 40.800 -0.139 0.000 0.957 65 D HN 0.617 nan 8.370 nan 0.000 0.484 66 W N 1.597 122.906 121.300 0.014 0.000 2.476 66 W HA -0.050 4.638 4.660 0.047 0.000 0.281 66 W C 2.473 179.035 176.519 0.071 0.000 1.230 66 W CA 0.427 57.800 57.345 0.047 0.000 1.287 66 W CB 0.211 29.696 29.460 0.041 0.000 1.108 66 W HN -0.018 nan 8.180 nan 0.000 0.567 67 E N -0.119 120.243 120.200 0.269 0.000 2.077 67 E HA -0.167 4.212 4.350 0.049 0.000 0.193 67 E C 2.402 179.114 176.600 0.186 0.000 0.989 67 E CA 1.765 58.273 56.400 0.179 0.000 0.800 67 E CB -0.630 29.117 29.700 0.078 0.000 0.746 67 E HN 0.208 nan 8.360 nan 0.000 0.452 68 G N 0.932 109.805 108.800 0.121 0.000 2.446 68 G HA2 -0.271 3.718 3.960 0.049 0.000 0.217 68 G HA3 -0.271 3.718 3.960 0.049 0.000 0.217 68 G C 1.474 176.439 174.900 0.109 0.000 1.168 68 G CA 0.877 46.027 45.100 0.083 0.000 0.771 68 G HN 0.285 nan 8.290 nan 0.000 0.551 69 L N -0.662 120.636 121.223 0.125 0.000 2.141 69 L HA 0.098 4.467 4.340 0.049 0.000 0.209 69 L C 2.446 179.463 176.870 0.244 0.000 1.094 69 L CA 1.175 56.096 54.840 0.135 0.000 0.763 69 L CB -0.688 41.395 42.059 0.040 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 Y N 0.015 120.447 120.300 0.219 0.000 2.165 70 Y HA -0.316 4.263 4.550 0.049 0.000 0.286 70 Y C 2.695 178.663 175.900 0.114 0.000 1.155 70 Y CA 1.902 60.115 58.100 0.187 0.000 1.164 70 Y CB -0.367 38.180 38.460 0.144 0.000 0.978 70 Y HN 0.389 nan 8.280 nan 0.000 0.513 71 S N -0.641 115.154 115.700 0.157 0.000 2.474 71 S HA -0.135 4.364 4.470 0.049 0.000 0.235 71 S C 1.312 175.906 174.600 -0.010 0.000 0.997 71 S CA 1.239 59.476 58.200 0.061 0.000 0.949 71 S CB -0.368 62.906 63.200 0.123 0.000 0.766 71 S HN 0.678 nan 8.310 nan 0.000 0.517 72 E N 0.666 120.867 120.200 0.002 0.000 2.474 72 E HA 0.257 4.636 4.350 0.049 0.000 0.195 72 E C 1.174 177.762 176.600 -0.020 0.000 1.039 72 E CA -0.119 56.276 56.400 -0.009 0.000 0.881 72 E CB -0.088 29.616 29.700 0.006 0.000 0.970 72 E HN 0.521 nan 8.360 nan 0.000 0.486 73 L N 1.050 122.241 121.223 -0.052 0.000 2.465 73 L HA -0.090 4.279 4.340 0.049 0.000 0.224 73 L C 1.543 178.434 176.870 0.035 0.000 1.145 73 L CA 0.635 55.488 54.840 0.022 0.000 0.834 73 L CB -0.143 41.906 42.059 -0.017 0.000 0.944 73 L HN 0.086 nan 8.230 nan 0.000 0.451 74 D N 0.345 120.726 120.400 -0.032 0.000 2.310 74 D HA -0.134 4.535 4.640 0.049 0.000 0.212 74 D C 0.819 177.106 176.300 -0.022 0.000 0.965 74 D CA 0.904 54.895 54.000 -0.015 0.000 0.879 74 D CB 0.100 40.881 40.800 -0.032 0.000 0.921 74 D HN 0.394 nan 8.370 nan 0.000 0.510 75 D N 0.505 120.883 120.400 -0.037 0.000 2.340 75 D HA 0.000 4.670 4.640 0.049 0.000 0.220 75 D C 0.507 176.743 176.300 -0.107 0.000 1.039 75 D CA 0.145 54.109 54.000 -0.059 0.000 0.866 75 D CB 0.779 41.548 40.800 -0.052 0.000 0.913 75 D HN 0.058 nan 8.370 nan 0.000 0.523 76 V N 0.245 120.065 119.914 -0.157 0.000 2.735 76 V HA 0.396 4.545 4.120 0.049 0.000 0.310 76 V C -1.608 174.260 176.094 -0.377 0.000 1.061 76 V CA -0.949 61.147 62.300 -0.339 0.000 0.913 76 V CB 2.782 34.263 31.823 -0.570 0.000 1.005 76 V HN -0.237 nan 8.190 nan 0.000 0.428 77 D N 3.876 124.062 120.400 -0.357 0.000 2.232 77 D HA 0.390 5.060 4.640 0.049 0.000 0.242 77 D C -0.071 176.029 176.300 -0.333 0.000 1.093 77 D CA -0.149 53.718 54.000 -0.222 0.000 0.845 77 D CB 1.286 42.014 40.800 -0.121 0.000 1.124 77 D HN 0.447 nan 8.370 nan 0.000 0.467 78 F N 1.305 121.240 119.950 -0.026 0.000 2.678 78 F HA 0.277 4.835 4.527 0.051 0.000 0.305 78 F C 0.763 176.556 175.800 -0.012 0.000 1.090 78 F CA -0.633 57.354 58.000 -0.021 0.000 1.272 78 F CB -0.353 38.643 39.000 -0.006 0.000 1.060 78 F HN 0.201 nan 8.300 nan 0.000 0.576 79 N N 0.381 119.149 118.700 0.113 0.000 2.356 79 N HA 0.280 5.049 4.740 0.049 0.000 0.252 79 N C 1.242 176.776 175.510 0.040 0.000 1.241 79 N CA 1.651 54.744 53.050 0.071 0.000 0.861 79 N CB 0.285 38.793 38.487 0.036 0.000 1.075 79 N HN 0.381 nan 8.380 nan 0.000 0.461 80 G N 0.622 109.447 108.800 0.041 0.000 2.199 80 G HA2 -0.300 3.689 3.960 0.049 0.000 0.254 80 G HA3 -0.300 3.689 3.960 0.049 0.000 0.254 80 G C -0.115 174.778 174.900 -0.012 0.000 0.982 80 G CA 0.060 45.164 45.100 0.007 0.000 0.632 80 G HN 0.523 nan 8.290 nan 0.000 0.529 81 K N -0.329 120.090 120.400 0.033 0.000 2.098 81 K HA 0.740 5.090 4.320 0.049 0.000 0.258 81 K C -0.762 175.890 176.600 0.087 0.000 0.973 81 K CA -0.924 55.376 56.287 0.020 0.000 0.898 81 K CB 1.682 34.247 32.500 0.108 0.000 1.057 81 K HN 0.013 nan 8.250 nan 0.000 0.447 82 L N 1.799 123.084 121.223 0.103 0.000 2.341 82 L HA 0.444 4.814 4.340 0.049 0.000 0.278 82 L C -0.980 176.076 176.870 0.310 0.000 1.005 82 L CA -0.626 54.378 54.840 0.273 0.000 0.818 82 L CB 1.964 44.296 42.059 0.455 0.000 1.259 82 L HN 0.341 nan 8.230 nan 0.000 0.418 83 V N 2.058 122.138 119.914 0.277 0.000 2.709 83 V HA 0.934 5.084 4.120 0.049 0.000 0.308 83 V C -0.233 175.908 176.094 0.079 0.000 1.062 83 V CA -0.792 61.579 62.300 0.118 0.000 0.901 83 V CB 1.578 33.343 31.823 -0.097 0.000 1.003 83 V HN 0.858 nan 8.190 nan 0.000 0.425 84 A N 3.330 126.150 122.820 -0.000 0.000 2.350 84 A HA 0.999 5.349 4.320 0.049 0.000 0.318 84 A C -1.780 175.714 177.584 -0.150 0.000 1.132 84 A CA -0.553 51.518 52.037 0.057 0.000 0.811 84 A CB 1.542 20.556 19.000 0.025 0.000 1.313 84 A HN 0.745 nan 8.150 nan 0.000 0.454 85 Y N -0.585 119.924 120.300 0.349 0.000 2.492 85 Y HA 0.632 5.209 4.550 0.045 0.000 0.346 85 Y C -0.575 175.417 175.900 0.155 0.000 0.997 85 Y CA -0.824 57.370 58.100 0.156 0.000 1.025 85 Y CB 2.085 40.503 38.460 -0.069 0.000 1.263 85 Y HN 0.748 nan 8.280 nan 0.000 0.454 86 F N -0.611 119.327 119.950 -0.020 0.000 2.601 86 F HA 1.014 5.576 4.527 0.058 0.000 0.309 86 F C -0.560 175.097 175.800 -0.239 0.000 1.089 86 F CA -1.370 56.423 58.000 -0.345 0.000 0.940 86 F CB 1.649 40.357 39.000 -0.486 0.000 1.273 86 F HN 0.620 nan 8.300 nan 0.000 0.450 87 G N 0.208 108.825 108.800 -0.306 0.000 2.672 87 G HA2 0.627 4.616 3.960 0.049 0.000 0.292 87 G HA3 0.627 4.616 3.960 0.049 0.000 0.292 87 G C -1.586 173.188 174.900 -0.210 0.000 1.375 87 G CA -0.717 44.186 45.100 -0.330 0.000 0.890 87 G HN 1.022 nan 8.290 nan 0.000 0.476 88 T N -2.146 112.319 114.554 -0.148 0.000 2.888 88 T HA 0.886 5.265 4.350 0.049 0.000 0.284 88 T C 0.279 174.885 174.700 -0.156 0.000 1.017 88 T CA -0.024 62.018 62.100 -0.096 0.000 1.022 88 T CB 2.069 70.936 68.868 -0.002 0.000 1.013 88 T HN 1.795 nan 8.240 nan 0.000 0.465 89 G N 0.525 109.267 108.800 -0.097 0.000 2.489 89 G HA2 0.501 4.490 3.960 0.049 0.000 0.305 89 G HA3 0.501 4.490 3.960 0.049 0.000 0.305 89 G C -2.200 172.762 174.900 0.104 0.000 1.311 89 G CA -0.691 44.355 45.100 -0.092 0.000 0.813 89 G HN 0.862 nan 8.290 nan 0.000 0.480 90 D N -0.661 119.861 120.400 0.203 0.000 2.476 90 D HA 0.236 4.906 4.640 0.049 0.000 0.251 90 D C 1.211 177.652 176.300 0.236 0.000 1.291 90 D CA -0.515 53.618 54.000 0.222 0.000 0.939 90 D CB 1.687 42.611 40.800 0.206 0.000 1.221 90 D HN 0.515 nan 8.370 nan 0.000 0.567 91 Q N 3.484 123.284 119.800 -0.001 0.000 2.291 91 Q HA -0.110 4.260 4.340 0.049 0.000 0.205 91 Q C 1.380 177.313 176.000 -0.113 0.000 0.970 91 Q CA 1.320 56.931 55.803 -0.320 0.000 0.876 91 Q CB -0.210 28.030 28.738 -0.830 0.000 0.935 91 Q HN 0.732 nan 8.270 nan 0.000 0.455 92 I N -3.046 117.484 120.570 -0.067 0.000 2.867 92 I HA 0.319 4.519 4.170 0.049 0.000 0.265 92 I C 2.172 178.209 176.117 -0.134 0.000 1.162 92 I CA 0.742 61.996 61.300 -0.076 0.000 1.471 92 I CB -0.425 37.537 38.000 -0.063 0.000 1.123 92 I HN 0.062 nan 8.210 nan 0.000 0.440 93 G N 0.779 109.464 108.800 -0.191 0.000 2.403 93 G HA2 -0.127 3.863 3.960 0.049 0.000 0.216 93 G HA3 -0.127 3.863 3.960 0.049 0.000 0.216 93 G C 0.392 174.734 174.900 -0.929 0.000 1.154 93 G CA 0.512 45.294 45.100 -0.529 0.000 0.784 93 G HN 0.531 nan 8.290 nan 0.000 0.538 94 Y N -0.171 120.135 120.300 0.011 0.000 2.473 94 Y HA 0.577 5.155 4.550 0.046 0.000 0.345 94 Y C 1.484 177.438 175.900 0.091 0.000 0.932 94 Y CA -0.741 57.380 58.100 0.035 0.000 1.124 94 Y CB 0.554 39.021 38.460 0.011 0.000 1.162 94 Y HN 0.141 nan 8.280 nan 0.000 0.629 95 A N -0.398 122.470 122.820 0.080 0.000 2.076 95 A HA -0.152 4.197 4.320 0.049 0.000 0.220 95 A C 1.550 179.260 177.584 0.210 0.000 1.160 95 A CA 1.952 54.065 52.037 0.126 0.000 0.653 95 A CB -0.104 18.922 19.000 0.044 0.000 0.801 95 A HN 0.491 nan 8.150 nan 0.000 0.455 96 D N -1.310 119.195 120.400 0.176 0.000 2.369 96 D HA 0.074 4.744 4.640 0.049 0.000 0.211 96 D C -0.188 176.224 176.300 0.188 0.000 1.077 96 D CA 0.268 54.372 54.000 0.173 0.000 0.842 96 D CB 0.050 40.915 40.800 0.108 0.000 0.947 96 D HN 0.528 nan 8.370 nan 0.000 0.509 97 N N -0.110 118.721 118.700 0.217 0.000 2.381 97 N HA 0.050 4.820 4.740 0.049 0.000 0.257 97 N C -0.669 174.921 175.510 0.133 0.000 1.409 97 N CA -0.392 52.746 53.050 0.147 0.000 0.836 97 N CB 0.600 39.155 38.487 0.112 0.000 1.384 97 N HN -0.066 nan 8.380 nan 0.000 0.490 98 F N 2.787 122.757 119.950 0.034 0.000 2.533 98 F HA 0.112 4.661 4.527 0.038 0.000 0.378 98 F C 0.819 176.502 175.800 -0.196 0.000 1.070 98 F CA 0.304 58.263 58.000 -0.068 0.000 1.172 98 F CB 0.326 39.294 39.000 -0.053 0.000 1.085 98 F HN 0.172 nan 8.300 nan 0.000 0.552 99 Q N 2.941 122.342 119.800 -0.664 0.000 2.460 99 Q HA -0.292 4.077 4.340 0.049 0.000 0.248 99 Q C 0.988 176.727 176.000 -0.434 0.000 0.847 99 Q CA 1.230 56.596 55.803 -0.730 0.000 1.214 99 Q CB -1.878 26.123 28.738 -1.229 0.000 1.523 99 Q HN 0.792 nan 8.270 nan 0.000 0.602 100 D N 0.078 120.318 120.400 -0.266 0.000 2.172 100 D HA -0.153 4.517 4.640 0.049 0.000 0.196 100 D C 1.742 177.919 176.300 -0.205 0.000 0.999 100 D CA 1.786 55.678 54.000 -0.180 0.000 0.856 100 D CB -0.115 40.620 40.800 -0.109 0.000 0.934 100 D HN 0.567 nan 8.370 nan 0.000 0.453 101 A N 0.820 123.506 122.820 -0.224 0.000 1.933 101 A HA -0.150 4.199 4.320 0.049 0.000 0.218 101 A C 2.304 179.725 177.584 -0.271 0.000 1.175 101 A CA 1.455 53.358 52.037 -0.223 0.000 0.628 101 A CB -0.810 18.078 19.000 -0.187 0.000 0.814 101 A HN 0.464 nan 8.150 nan 0.000 0.444 102 I N -2.858 117.530 120.570 -0.304 0.000 2.761 102 I HA 0.091 4.291 4.170 0.049 0.000 0.261 102 I C 2.117 178.021 176.117 -0.354 0.000 1.198 102 I CA 1.102 62.214 61.300 -0.313 0.000 1.482 102 I CB -0.747 37.076 38.000 -0.295 0.000 1.100 102 I HN 0.123 nan 8.210 nan 0.000 0.445 103 G N 1.995 110.622 108.800 -0.288 0.000 2.403 103 G HA2 -0.041 3.949 3.960 0.049 0.000 0.216 103 G HA3 -0.041 3.949 3.960 0.049 0.000 0.216 103 G C 1.669 176.441 174.900 -0.213 0.000 1.154 103 G CA 0.637 45.588 45.100 -0.247 0.000 0.784 103 G HN 0.413 nan 8.290 nan 0.000 0.538 104 I N -0.005 120.452 120.570 -0.190 0.000 2.179 104 I HA -0.119 4.081 4.170 0.049 0.000 0.242 104 I C 2.514 178.582 176.117 -0.081 0.000 1.088 104 I CA 0.515 61.728 61.300 -0.145 0.000 1.357 104 I CB -0.143 37.730 38.000 -0.213 0.000 1.051 104 I HN 0.078 nan 8.210 nan 0.000 0.409 105 L N 0.419 121.547 121.223 -0.158 0.000 2.141 105 L HA -0.157 4.212 4.340 0.049 0.000 0.209 105 L C 2.465 179.240 176.870 -0.159 0.000 1.094 105 L CA 1.709 56.477 54.840 -0.119 0.000 0.763 105 L CB -1.080 40.796 42.059 -0.306 0.000 0.908 105 L HN 0.278 nan 8.230 nan 0.000 0.437 106 E N -0.165 119.789 120.200 -0.410 0.000 2.072 106 E HA -0.247 4.133 4.350 0.049 0.000 0.190 106 E C 1.989 178.432 176.600 -0.261 0.000 0.982 106 E CA 1.039 57.074 56.400 -0.609 0.000 0.803 106 E CB 0.198 29.249 29.700 -1.081 0.000 0.755 106 E HN 0.562 nan 8.360 nan 0.000 0.453 107 E N 0.719 120.811 120.200 -0.179 0.000 2.086 107 E HA -0.271 4.109 4.350 0.049 0.000 0.200 107 E C 2.072 178.645 176.600 -0.045 0.000 1.012 107 E CA 2.170 58.522 56.400 -0.080 0.000 0.812 107 E CB -0.071 29.605 29.700 -0.040 0.000 0.743 107 E HN -0.029 nan 8.360 nan 0.000 0.453 108 K N 0.570 120.955 120.400 -0.025 0.000 2.002 108 K HA -0.112 4.237 4.320 0.049 0.000 0.209 108 K C 1.933 178.475 176.600 -0.097 0.000 1.048 108 K CA 1.849 58.109 56.287 -0.045 0.000 0.930 108 K CB -0.436 32.028 32.500 -0.060 0.000 0.714 108 K HN 0.253 nan 8.250 nan 0.000 0.438 109 I N 0.880 121.343 120.570 -0.179 0.000 2.394 109 I HA -0.226 3.974 4.170 0.049 0.000 0.251 109 I C 2.110 178.116 176.117 -0.184 0.000 1.136 109 I CA 1.264 62.334 61.300 -0.384 0.000 1.425 109 I CB -0.313 37.356 38.000 -0.551 0.000 1.079 109 I HN 0.296 nan 8.210 nan 0.000 0.425 110 S N 0.112 115.764 115.700 -0.080 0.000 2.406 110 S HA -0.234 4.265 4.470 0.049 0.000 0.228 110 S C 1.987 176.596 174.600 0.015 0.000 1.020 110 S CA 0.738 58.931 58.200 -0.011 0.000 0.965 110 S CB -0.464 62.734 63.200 -0.003 0.000 0.798 110 S HN 0.501 nan 8.310 nan 0.000 0.488 111 Q N 1.287 121.090 119.800 0.005 0.000 2.124 111 Q HA -0.071 4.299 4.340 0.049 0.000 0.202 111 Q C 1.474 177.505 176.000 0.051 0.000 0.977 111 Q CA 0.968 56.785 55.803 0.024 0.000 0.850 111 Q CB -0.103 28.642 28.738 0.013 0.000 0.901 111 Q HN 0.428 nan 8.270 nan 0.000 0.429 112 R N -0.628 119.919 120.500 0.079 0.000 2.328 112 R HA 0.024 4.393 4.340 0.049 0.000 0.206 112 R C 0.955 177.377 176.300 0.203 0.000 0.990 112 R CA 0.769 56.971 56.100 0.171 0.000 1.085 112 R CB -0.071 30.436 30.300 0.346 0.000 0.998 112 R HN 0.536 nan 8.270 nan 0.000 0.484 113 G N 0.005 108.883 108.800 0.130 0.000 2.157 113 G HA2 -0.237 3.752 3.960 0.049 0.000 0.248 113 G HA3 -0.237 3.752 3.960 0.049 0.000 0.248 113 G C 0.491 175.478 174.900 0.146 0.000 0.979 113 G CA -0.048 45.126 45.100 0.123 0.000 0.650 113 G HN 0.563 nan 8.290 nan 0.000 0.529 114 G N -0.202 108.680 108.800 0.136 0.000 2.483 114 G HA2 0.543 4.532 3.960 0.049 0.000 0.248 114 G HA3 0.543 4.532 3.960 0.049 0.000 0.248 114 G C -0.156 174.810 174.900 0.109 0.000 1.248 114 G CA -0.225 44.944 45.100 0.116 0.000 0.838 114 G HN 0.351 nan 8.290 nan 0.000 0.566 115 K N 1.391 121.873 120.400 0.137 0.000 2.240 115 K HA 0.407 4.757 4.320 0.049 0.000 0.271 115 K C 0.246 176.962 176.600 0.193 0.000 1.018 115 K CA -0.350 56.030 56.287 0.156 0.000 0.874 115 K CB 1.401 33.997 32.500 0.160 0.000 1.098 115 K HN 0.357 nan 8.250 nan 0.000 0.458 116 T N 2.043 116.715 114.554 0.196 0.000 2.870 116 T HA 0.244 4.623 4.350 0.049 0.000 0.300 116 T C -0.081 174.748 174.700 0.216 0.000 0.989 116 T CA -0.408 61.808 62.100 0.193 0.000 1.139 116 T CB 0.473 69.363 68.868 0.037 0.000 0.920 116 T HN 0.181 nan 8.240 nan 0.000 0.537 117 V N 1.934 121.952 119.914 0.174 0.000 3.001 117 V HA 0.750 4.899 4.120 0.049 0.000 0.314 117 V C 0.778 176.924 176.094 0.086 0.000 1.099 117 V CA 0.255 62.642 62.300 0.145 0.000 0.989 117 V CB 1.883 33.774 31.823 0.114 0.000 1.040 117 V HN 1.128 nan 8.190 nan 0.000 0.434 118 G N 2.580 111.457 108.800 0.127 0.000 2.130 118 G HA2 -0.233 3.756 3.960 0.049 0.000 0.216 118 G HA3 -0.233 3.756 3.960 0.049 0.000 0.216 118 G C -0.198 175.033 174.900 0.552 0.000 0.999 118 G CA -0.042 45.212 45.100 0.256 0.000 0.686 118 G HN 0.632 nan 8.290 nan 0.000 0.515 119 Y N -0.590 119.928 120.300 0.363 0.000 2.683 119 Y HA 0.362 4.940 4.550 0.047 0.000 0.340 119 Y C 0.953 177.146 175.900 0.489 0.000 1.245 119 Y CA 0.635 58.949 58.100 0.356 0.000 1.485 119 Y CB 0.504 39.092 38.460 0.213 0.000 1.328 119 Y HN 0.328 nan 8.280 nan 0.000 0.603 120 W N 3.921 125.459 121.300 0.396 0.000 2.839 120 W HA 0.355 5.015 4.660 0.000 0.000 0.334 120 W C -0.658 176.051 176.519 0.316 0.000 1.064 120 W CA -1.037 56.506 57.345 0.329 0.000 1.236 120 W CB 2.059 31.662 29.460 0.239 0.000 1.405 120 W HN 0.517 nan 8.180 nan 0.000 0.478 121 S N 1.567 117.106 115.700 -0.267 0.000 2.576 121 S HA 0.022 4.522 4.470 0.049 0.000 0.272 121 S C 1.321 175.948 174.600 0.046 0.000 1.352 121 S CA 0.955 59.072 58.200 -0.139 0.000 1.021 121 S CB 1.164 64.233 63.200 -0.219 0.000 0.887 121 S HN 0.519 nan 8.310 nan 0.000 0.542 122 T N 0.165 114.751 114.554 0.053 0.000 3.107 122 T HA 0.176 4.555 4.350 0.049 0.000 0.249 122 T C -0.089 174.873 174.700 0.438 0.000 1.096 122 T CA -0.340 61.881 62.100 0.203 0.000 1.012 122 T CB -0.362 68.468 68.868 -0.063 0.000 0.977 122 T HN 0.562 nan 8.240 nan 0.000 0.527 123 D N 1.629 122.163 120.400 0.223 0.000 2.372 123 D HA 0.431 5.101 4.640 0.049 0.000 0.243 123 D C 1.400 177.771 176.300 0.117 0.000 1.121 123 D CA 0.939 55.024 54.000 0.142 0.000 0.898 123 D CB 0.881 41.699 40.800 0.030 0.000 1.202 123 D HN 0.380 nan 8.370 nan 0.000 0.428 124 G N 0.690 109.504 108.800 0.024 0.000 2.176 124 G HA2 -0.228 3.762 3.960 0.049 0.000 0.232 124 G HA3 -0.228 3.762 3.960 0.049 0.000 0.232 124 G C -0.411 174.284 174.900 -0.341 0.000 0.986 124 G CA -0.161 44.837 45.100 -0.170 0.000 0.643 124 G HN 0.437 nan 8.290 nan 0.000 0.522 125 Y N -0.064 120.368 120.300 0.219 0.000 2.524 125 Y HA 0.625 5.205 4.550 0.049 0.000 0.344 125 Y C -0.198 175.833 175.900 0.218 0.000 1.012 125 Y CA -1.073 57.178 58.100 0.252 0.000 1.068 125 Y CB 2.123 40.885 38.460 0.504 0.000 1.249 125 Y HN 0.116 nan 8.280 nan 0.000 0.468 126 D N 2.389 122.954 120.400 0.275 0.000 2.505 126 D HA 0.539 5.209 4.640 0.049 0.000 0.250 126 D C -1.517 174.879 176.300 0.160 0.000 1.164 126 D CA -0.273 53.802 54.000 0.125 0.000 0.870 126 D CB 0.602 41.417 40.800 0.025 0.000 1.160 126 D HN 0.321 nan 8.370 nan 0.000 0.549 127 F N 1.898 121.841 119.950 -0.011 0.000 2.686 127 F HA 0.531 5.088 4.527 0.049 0.000 0.311 127 F C -0.208 175.622 175.800 0.050 0.000 1.128 127 F CA -0.980 57.018 58.000 -0.002 0.000 0.946 127 F CB 0.761 39.799 39.000 0.063 0.000 1.336 127 F HN 0.020 nan 8.300 nan 0.000 0.457 128 N N -0.180 118.572 118.700 0.087 0.000 2.439 128 N HA 0.122 4.892 4.740 0.049 0.000 0.176 128 N C -0.877 174.679 175.510 0.076 0.000 1.029 128 N CA 0.862 53.904 53.050 -0.012 0.000 0.886 128 N CB 0.135 38.644 38.487 0.036 0.000 1.057 128 N HN 0.765 nan 8.380 nan 0.000 0.437 129 D N -1.315 119.286 120.400 0.336 0.000 2.654 129 D HA 0.421 5.090 4.640 0.049 0.000 0.231 129 D C -1.645 174.931 176.300 0.460 0.000 1.239 129 D CA -0.353 53.854 54.000 0.345 0.000 0.790 129 D CB 1.792 42.697 40.800 0.175 0.000 1.480 129 D HN -0.103 nan 8.370 nan 0.000 0.442 130 S N 1.279 117.190 115.700 0.351 0.000 2.543 130 S HA 0.308 4.807 4.470 0.049 0.000 0.273 130 S C -0.081 174.586 174.600 0.111 0.000 1.152 130 S CA -0.615 57.702 58.200 0.196 0.000 0.910 130 S CB 1.311 64.603 63.200 0.154 0.000 1.105 130 S HN 0.402 nan 8.310 nan 0.000 0.465 131 K N 2.071 122.486 120.400 0.024 0.000 2.486 131 K HA 0.138 4.487 4.320 0.049 0.000 0.194 131 K C 1.529 178.111 176.600 -0.030 0.000 1.033 131 K CA 0.868 57.149 56.287 -0.010 0.000 1.004 131 K CB -0.025 32.445 32.500 -0.050 0.000 0.798 131 K HN 0.587 nan 8.250 nan 0.000 0.495 132 A N 0.627 123.432 122.820 -0.024 0.000 2.251 132 A HA 0.068 4.417 4.320 0.049 0.000 0.209 132 A C 0.478 178.131 177.584 0.115 0.000 1.187 132 A CA -0.076 51.949 52.037 -0.020 0.000 0.823 132 A CB 0.069 19.002 19.000 -0.112 0.000 0.846 132 A HN 0.117 nan 8.150 nan 0.000 0.486 133 L N 0.997 122.285 121.223 0.109 0.000 2.385 133 L HA 0.400 4.769 4.340 0.049 0.000 0.281 133 L C 0.233 177.140 176.870 0.062 0.000 1.106 133 L CA 0.362 55.238 54.840 0.061 0.000 0.856 133 L CB 0.084 42.176 42.059 0.055 0.000 1.186 133 L HN 0.397 nan 8.230 nan 0.000 0.453 134 R N 3.744 124.304 120.500 0.100 0.000 2.604 134 R HA 0.431 4.800 4.340 0.049 0.000 0.281 134 R C -0.392 175.992 176.300 0.140 0.000 1.020 134 R CA -0.456 55.711 56.100 0.111 0.000 0.899 134 R CB 0.907 31.278 30.300 0.119 0.000 1.205 134 R HN 0.594 nan 8.270 nan 0.000 0.450 135 N N 2.877 121.614 118.700 0.061 0.000 2.740 135 N HA -0.191 4.578 4.740 0.049 0.000 0.248 135 N C 0.470 175.959 175.510 -0.035 0.000 1.062 135 N CA 1.662 54.710 53.050 -0.004 0.000 0.704 135 N CB -1.246 37.207 38.487 -0.057 0.000 0.968 135 N HN 1.137 nan 8.380 nan 0.000 0.547 136 G N -1.602 107.191 108.800 -0.012 0.000 2.205 136 G HA2 -0.363 3.627 3.960 0.049 0.000 0.261 136 G HA3 -0.363 3.627 3.960 0.049 0.000 0.261 136 G C 0.120 175.002 174.900 -0.030 0.000 0.980 136 G CA 1.200 46.282 45.100 -0.029 0.000 0.632 136 G HN 0.600 nan 8.290 nan 0.000 0.533 137 K N -1.193 119.218 120.400 0.017 0.000 2.439 137 K HA 0.678 5.028 4.320 0.049 0.000 0.260 137 K C -0.662 175.997 176.600 0.099 0.000 1.032 137 K CA -1.169 55.150 56.287 0.053 0.000 0.882 137 K CB 1.130 33.737 32.500 0.179 0.000 1.420 137 K HN -0.047 nan 8.250 nan 0.000 0.455 138 F N 0.783 120.839 119.950 0.176 0.000 2.471 138 F HA 0.007 4.563 4.527 0.047 0.000 0.353 138 F C 1.661 177.544 175.800 0.138 0.000 1.113 138 F CA -0.238 57.814 58.000 0.087 0.000 1.262 138 F CB 0.646 39.657 39.000 0.019 0.000 1.146 138 F HN 0.211 nan 8.300 nan 0.000 0.578 139 V N 2.154 122.171 119.914 0.172 0.000 2.867 139 V HA 0.022 4.171 4.120 0.049 0.000 0.260 139 V C 1.065 177.090 176.094 -0.115 0.000 1.099 139 V CA 1.882 64.077 62.300 -0.175 0.000 1.122 139 V CB -0.757 30.903 31.823 -0.273 0.000 0.708 139 V HN 0.930 nan 8.190 nan 0.000 0.490 140 G N -1.686 107.149 108.800 0.058 0.000 2.554 140 G HA2 0.414 4.403 3.960 0.049 0.000 0.306 140 G HA3 0.414 4.403 3.960 0.049 0.000 0.306 140 G C -1.717 173.068 174.900 -0.191 0.000 1.320 140 G CA -0.657 44.521 45.100 0.129 0.000 0.800 140 G HN -0.054 nan 8.290 nan 0.000 0.481 141 L N 1.520 122.294 121.223 -0.748 0.000 2.500 141 L HA 0.621 4.990 4.340 0.049 0.000 0.272 141 L C 0.806 177.149 176.870 -0.878 0.000 1.149 141 L CA -0.210 53.825 54.840 -1.341 0.000 0.897 141 L CB 0.232 40.950 42.059 -2.236 0.000 1.178 141 L HN 0.892 nan 8.230 nan 0.000 0.473 142 A N 7.395 129.712 122.820 -0.838 0.000 2.316 142 A HA 0.585 4.934 4.320 0.049 0.000 0.311 142 A C -0.453 176.944 177.584 -0.311 0.000 1.339 142 A CA -0.515 51.085 52.037 -0.729 0.000 0.960 142 A CB -0.298 17.946 19.000 -1.261 0.000 1.152 142 A HN 0.754 nan 8.150 nan 0.000 0.547 143 L N 1.644 122.733 121.223 -0.223 0.000 2.352 143 L HA 0.576 4.945 4.340 0.049 0.000 0.269 143 L C -0.246 176.657 176.870 0.055 0.000 1.034 143 L CA -0.776 54.036 54.840 -0.046 0.000 0.806 143 L CB 1.664 43.668 42.059 -0.093 0.000 1.244 143 L HN 0.603 nan 8.230 nan 0.000 0.447 144 D N 0.536 121.003 120.400 0.111 0.000 2.386 144 D HA 0.123 4.793 4.640 0.049 0.000 0.247 144 D C 0.068 176.407 176.300 0.065 0.000 1.336 144 D CA -0.264 53.810 54.000 0.124 0.000 0.976 144 D CB 1.697 42.614 40.800 0.194 0.000 1.257 144 D HN 0.489 nan 8.370 nan 0.000 0.570 145 E N 1.579 121.805 120.200 0.042 0.000 2.435 145 E HA -0.001 4.379 4.350 0.049 0.000 0.195 145 E C 0.709 177.327 176.600 0.030 0.000 1.029 145 E CA 0.685 57.103 56.400 0.030 0.000 0.865 145 E CB 0.425 30.140 29.700 0.026 0.000 0.833 145 E HN 0.382 nan 8.360 nan 0.000 0.510 146 D N -0.432 119.990 120.400 0.036 0.000 2.271 146 D HA 0.045 4.715 4.640 0.049 0.000 0.206 146 D C 0.705 177.020 176.300 0.025 0.000 0.967 146 D CA 0.572 54.592 54.000 0.033 0.000 0.867 146 D CB 0.241 41.064 40.800 0.039 0.000 0.960 146 D HN 0.251 nan 8.370 nan 0.000 0.509 147 N N -0.259 118.457 118.700 0.026 0.000 2.067 147 N HA 0.049 4.818 4.740 0.049 0.000 0.227 147 N C 0.135 175.650 175.510 0.009 0.000 1.348 147 N CA 0.062 53.119 53.050 0.012 0.000 0.879 147 N CB 1.148 39.636 38.487 0.002 0.000 1.109 147 N HN 0.083 nan 8.380 nan 0.000 0.501 148 Q N 0.659 120.470 119.800 0.019 0.000 2.227 148 Q HA 0.187 4.556 4.340 0.049 0.000 0.332 148 Q C 0.563 176.571 176.000 0.014 0.000 0.878 148 Q CA -0.099 55.709 55.803 0.009 0.000 1.120 148 Q CB 0.789 29.530 28.738 0.005 0.000 1.315 148 Q HN 0.181 nan 8.270 nan 0.000 0.414 149 S N 0.199 115.907 115.700 0.013 0.000 2.442 149 S HA -0.198 4.301 4.470 0.049 0.000 0.236 149 S C 1.482 176.085 174.600 0.004 0.000 1.007 149 S CA 1.548 59.753 58.200 0.010 0.000 0.965 149 S CB -0.159 63.047 63.200 0.010 0.000 0.773 149 S HN 0.551 nan 8.310 nan 0.000 0.504 150 D N 1.977 122.379 120.400 0.003 0.000 2.264 150 D HA -0.084 4.585 4.640 0.049 0.000 0.208 150 D C 1.743 178.046 176.300 0.004 0.000 0.966 150 D CA 0.654 54.655 54.000 0.002 0.000 0.864 150 D CB -0.399 40.401 40.800 0.000 0.000 0.933 150 D HN 0.484 nan 8.370 nan 0.000 0.499 151 L N 0.220 121.447 121.223 0.006 0.000 2.529 151 L HA 0.056 4.426 4.340 0.049 0.000 0.223 151 L C 2.291 179.170 176.870 0.016 0.000 1.113 151 L CA 0.258 55.108 54.840 0.015 0.000 0.861 151 L CB -0.203 41.863 42.059 0.013 0.000 1.012 151 L HN -0.053 nan 8.230 nan 0.000 0.461 152 T N -0.279 114.275 114.554 0.000 0.000 2.652 152 T HA -0.191 4.188 4.350 0.049 0.000 0.267 152 T C 1.419 176.100 174.700 -0.032 0.000 1.039 152 T CA 1.681 63.766 62.100 -0.024 0.000 1.153 152 T CB -0.155 68.696 68.868 -0.028 0.000 0.863 152 T HN 0.322 nan 8.240 nan 0.000 0.428 153 D N 0.698 121.087 120.400 -0.019 0.000 2.149 153 D HA -0.109 4.561 4.640 0.049 0.000 0.198 153 D C 1.940 178.238 176.300 -0.004 0.000 0.990 153 D CA 1.158 55.146 54.000 -0.019 0.000 0.839 153 D CB -0.420 40.373 40.800 -0.012 0.000 0.948 153 D HN 0.441 nan 8.370 nan 0.000 0.460 154 D N 0.494 120.904 120.400 0.016 0.000 2.097 154 D HA -0.096 4.573 4.640 0.049 0.000 0.197 154 D C 2.087 178.438 176.300 0.084 0.000 0.984 154 D CA 0.900 54.928 54.000 0.046 0.000 0.826 154 D CB 0.220 41.053 40.800 0.055 0.000 0.973 154 D HN -0.022 nan 8.370 nan 0.000 0.460 155 R N -0.037 120.511 120.500 0.081 0.000 2.091 155 R HA -0.092 4.277 4.340 0.049 0.000 0.238 155 R C 2.595 178.867 176.300 -0.047 0.000 1.136 155 R CA 1.165 57.311 56.100 0.077 0.000 0.959 155 R CB -0.502 29.786 30.300 -0.020 0.000 0.856 155 R HN 0.365 nan 8.270 nan 0.000 0.437 156 I N 0.941 121.468 120.570 -0.072 0.000 2.179 156 I HA -0.302 3.897 4.170 0.049 0.000 0.242 156 I C 2.678 178.809 176.117 0.023 0.000 1.088 156 I CA 1.326 62.602 61.300 -0.042 0.000 1.357 156 I CB -0.277 37.678 38.000 -0.077 0.000 1.051 156 I HN 0.144 nan 8.210 nan 0.000 0.409 157 K N 0.432 120.838 120.400 0.009 0.000 2.063 157 K HA -0.242 4.107 4.320 0.049 0.000 0.208 157 K C 2.342 178.964 176.600 0.037 0.000 1.048 157 K CA 1.972 58.258 56.287 -0.002 0.000 0.928 157 K CB -0.140 32.362 32.500 0.003 0.000 0.713 157 K HN 0.142 nan 8.250 nan 0.000 0.442 158 S N -0.433 115.344 115.700 0.127 0.000 2.355 158 S HA -0.158 4.341 4.470 0.049 0.000 0.222 158 S C 1.611 176.378 174.600 0.279 0.000 1.031 158 S CA 1.130 59.458 58.200 0.212 0.000 0.993 158 S CB -0.418 62.986 63.200 0.339 0.000 0.859 158 S HN 0.605 nan 8.310 nan 0.000 0.453 159 W N 1.897 123.237 121.300 0.066 0.000 2.379 159 W HA -0.055 4.629 4.660 0.041 0.000 0.307 159 W C 2.054 178.522 176.519 -0.086 0.000 1.200 159 W CA 1.262 58.612 57.345 0.009 0.000 1.297 159 W CB -0.782 28.529 29.460 -0.248 0.000 1.140 159 W HN 0.094 nan 8.180 nan 0.000 0.507 160 V N 1.260 121.122 119.914 -0.087 0.000 2.392 160 V HA -0.308 3.841 4.120 0.049 0.000 0.249 160 V C 2.459 178.286 176.094 -0.446 0.000 1.059 160 V CA 2.120 64.131 62.300 -0.482 0.000 1.051 160 V CB -1.701 29.773 31.823 -0.582 0.000 0.658 160 V HN 0.302 nan 8.190 nan 0.000 0.455 161 A N -0.981 121.704 122.820 -0.224 0.000 1.902 161 A HA -0.289 4.060 4.320 0.049 0.000 0.217 161 A C 2.260 179.768 177.584 -0.126 0.000 1.181 161 A CA 1.989 53.934 52.037 -0.153 0.000 0.623 161 A CB -0.524 18.439 19.000 -0.062 0.000 0.818 161 A HN 0.580 nan 8.150 nan 0.000 0.443 162 Q N -0.335 119.410 119.800 -0.093 0.000 2.061 162 Q HA -0.155 4.215 4.340 0.049 0.000 0.204 162 Q C 2.041 177.915 176.000 -0.211 0.000 0.984 162 Q CA 1.661 57.413 55.803 -0.085 0.000 0.846 162 Q CB -0.227 28.523 28.738 0.019 0.000 0.902 162 Q HN 0.697 nan 8.270 nan 0.000 0.421 163 L N 0.344 121.326 121.223 -0.402 0.000 2.093 163 L HA -0.186 4.184 4.340 0.049 0.000 0.208 163 L C 2.458 179.174 176.870 -0.257 0.000 1.085 163 L CA 1.169 55.679 54.840 -0.549 0.000 0.755 163 L CB -0.354 41.246 42.059 -0.765 0.000 0.904 163 L HN 0.172 nan 8.230 nan 0.000 0.435 164 K N -0.217 120.107 120.400 -0.126 0.000 2.103 164 K HA -0.126 4.224 4.320 0.049 0.000 0.207 164 K C 2.283 178.881 176.600 -0.004 0.000 1.048 164 K CA 1.591 57.888 56.287 0.017 0.000 0.930 164 K CB -0.144 32.331 32.500 -0.042 0.000 0.716 164 K HN 0.211 nan 8.250 nan 0.000 0.444 165 S N 1.506 117.178 115.700 -0.045 0.000 2.348 165 S HA -0.147 4.352 4.470 0.049 0.000 0.221 165 S C 0.712 175.310 174.600 -0.002 0.000 1.033 165 S CA 1.268 59.458 58.200 -0.016 0.000 1.010 165 S CB -0.217 62.971 63.200 -0.019 0.000 0.891 165 S HN 0.468 nan 8.310 nan 0.000 0.442 166 E N -0.202 119.968 120.200 -0.051 0.000 2.167 166 E HA 0.466 4.845 4.350 0.049 0.000 0.247 166 E C -0.868 175.707 176.600 -0.042 0.000 0.961 166 E CA -0.284 56.107 56.400 -0.015 0.000 0.797 166 E CB 0.310 29.995 29.700 -0.025 0.000 1.182 166 E HN 0.236 nan 8.360 nan 0.000 0.437 167 F N 1.030 120.944 119.950 -0.059 0.000 2.271 167 F HA 0.154 4.714 4.527 0.054 0.000 0.457 167 F C 0.838 176.496 175.800 -0.236 0.000 0.867 167 F CA 0.655 58.530 58.000 -0.208 0.000 0.688 167 F CB -0.041 38.739 39.000 -0.367 0.000 1.295 167 F HN 0.620 nan 8.300 nan 0.000 0.520 168 G N 2.889 111.733 108.800 0.073 0.000 2.546 168 G HA2 -0.173 3.816 3.960 0.049 0.000 0.285 168 G HA3 -0.173 3.816 3.960 0.049 0.000 0.285 168 G C -0.461 174.440 174.900 0.002 0.000 1.105 168 G CA 0.341 45.465 45.100 0.041 0.000 1.189 168 G HN 0.338 nan 8.290 nan 0.000 0.534 169 L N 0.000 121.234 121.223 0.019 0.000 2.949 169 L HA 0.000 4.370 4.340 0.049 0.000 0.249 169 L CA 0.000 54.853 54.840 0.022 0.000 0.813 169 L CB 0.000 42.098 42.059 0.066 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502