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 1oru_1_B DATA FIRST_RESID 2 DATA SEQUENCE WKRXTAKAEG LYIADTKSFV TKQXDKLDFD YGGIPGDLHF GLTKKAGARE DATA SEQUENCE PXFSRGTEIF NRRQISIVSI EECNEIALKX GVPRILPEWL GANVAVSGXP DATA SEQUENCE DLTSLKEGSR IIFPSGAALL CEGENDPCIQ PGEVIQSYYP DQPKLASAFV DATA SEQUENCE RHALGIRGIV CIVERPGAVY TGDEIEVHSY Q 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.557 176.519 0.063 0.000 1.175 2 W CA 0.000 57.394 57.345 0.081 0.000 1.226 2 W CB 0.000 29.551 29.460 0.151 0.000 1.126 3 K N 4.023 124.588 120.400 0.274 0.000 2.274 3 K HA 0.655 4.974 4.320 -0.002 0.000 0.262 3 K C 0.096 176.770 176.600 0.123 0.000 0.961 3 K CA -0.627 55.748 56.287 0.148 0.000 0.833 3 K CB 1.197 33.739 32.500 0.071 0.000 1.102 3 K HN 0.585 nan 8.250 nan 0.000 0.436 7 A N 2.021 124.799 122.820 -0.070 0.000 2.525 7 A HA 0.993 5.312 4.320 -0.002 0.000 0.291 7 A C -1.440 176.109 177.584 -0.059 0.000 1.268 7 A CA -0.851 51.154 52.037 -0.053 0.000 0.712 7 A CB 1.911 20.880 19.000 -0.052 0.000 1.320 7 A HN 0.752 nan 8.150 nan 0.000 0.456 8 K N -0.377 120.002 120.400 -0.035 0.000 2.468 8 K HA 0.653 4.972 4.320 -0.002 0.000 0.252 8 K C -1.056 175.550 176.600 0.012 0.000 0.932 8 K CA -0.417 55.859 56.287 -0.019 0.000 0.794 8 K CB 2.090 34.589 32.500 -0.001 0.000 1.241 8 K HN 1.079 nan 8.250 nan 0.000 0.428 9 A N 3.957 126.801 122.820 0.041 0.000 2.527 9 A HA 0.172 4.491 4.320 -0.002 0.000 0.313 9 A C 0.515 178.150 177.584 0.085 0.000 1.410 9 A CA -0.291 51.814 52.037 0.114 0.000 1.060 9 A CB 0.223 19.374 19.000 0.252 0.000 1.137 9 A HN 0.855 nan 8.150 nan 0.000 0.542 10 E N 2.039 122.284 120.200 0.075 0.000 2.152 10 E HA 0.008 4.357 4.350 -0.002 0.000 0.192 10 E C 0.986 177.602 176.600 0.027 0.000 0.983 10 E CA 1.242 57.674 56.400 0.052 0.000 0.818 10 E CB 0.279 30.015 29.700 0.060 0.000 0.758 10 E HN 0.745 nan 8.360 nan 0.000 0.467 11 G N 0.056 108.879 108.800 0.039 0.000 2.696 11 G HA2 0.598 4.557 3.960 -0.002 0.000 0.295 11 G HA3 0.598 4.557 3.960 -0.002 0.000 0.295 11 G C -1.323 173.405 174.900 -0.286 0.000 1.398 11 G CA -0.654 44.339 45.100 -0.179 0.000 0.920 11 G HN -0.041 nan 8.290 nan 0.000 0.492 12 L N 0.510 121.342 121.223 -0.651 0.000 2.386 12 L HA 0.668 5.007 4.340 -0.002 0.000 0.271 12 L C -1.260 175.204 176.870 -0.676 0.000 0.993 12 L CA -0.941 53.667 54.840 -0.387 0.000 0.819 12 L CB 2.286 44.209 42.059 -0.227 0.000 1.294 12 L HN 0.615 nan 8.230 nan 0.000 0.414 13 Y N 2.519 122.852 120.300 0.054 0.000 2.571 13 Y HA 0.646 5.195 4.550 -0.001 0.000 0.341 13 Y C -0.581 175.362 175.900 0.072 0.000 1.076 13 Y CA -0.740 57.392 58.100 0.052 0.000 1.029 13 Y CB 2.558 41.053 38.460 0.059 0.000 1.308 13 Y HN 0.369 nan 8.280 nan 0.000 0.461 14 I N 1.344 122.041 120.570 0.212 0.000 2.730 14 I HA 0.831 5.000 4.170 -0.002 0.000 0.298 14 I C -1.112 175.088 176.117 0.139 0.000 1.089 14 I CA -1.068 60.324 61.300 0.153 0.000 1.041 14 I CB 1.890 39.938 38.000 0.080 0.000 1.235 14 I HN 0.823 nan 8.210 nan 0.000 0.423 15 A N 4.799 127.695 122.820 0.126 0.000 2.540 15 A HA 0.302 4.621 4.320 -0.002 0.000 0.340 15 A C 0.085 177.695 177.584 0.044 0.000 1.424 15 A CA -0.537 51.555 52.037 0.093 0.000 0.940 15 A CB -0.244 18.823 19.000 0.111 0.000 1.149 15 A HN 0.744 nan 8.150 nan 0.000 0.505 16 D N 1.758 122.177 120.400 0.032 0.000 2.339 16 D HA -0.020 4.618 4.640 -0.002 0.000 0.217 16 D C 0.671 176.970 176.300 -0.001 0.000 1.050 16 D CA 0.948 54.955 54.000 0.011 0.000 0.856 16 D CB -0.012 40.793 40.800 0.008 0.000 0.922 16 D HN 0.460 nan 8.370 nan 0.000 0.518 17 T N -3.103 111.448 114.554 -0.005 0.000 2.718 17 T HA 0.371 4.720 4.350 -0.002 0.000 0.267 17 T C 0.877 175.562 174.700 -0.025 0.000 0.957 17 T CA -0.781 61.310 62.100 -0.016 0.000 1.025 17 T CB 1.685 70.541 68.868 -0.021 0.000 1.355 17 T HN -0.217 nan 8.240 nan 0.000 0.572 18 K N 0.257 120.639 120.400 -0.029 0.000 2.432 18 K HA 0.144 4.463 4.320 -0.002 0.000 0.196 18 K C 1.035 177.615 176.600 -0.034 0.000 1.038 18 K CA 0.144 56.414 56.287 -0.028 0.000 0.986 18 K CB 0.016 32.503 32.500 -0.021 0.000 0.782 18 K HN 0.478 nan 8.250 nan 0.000 0.485 19 S N 0.540 116.201 115.700 -0.065 0.000 2.565 19 S HA 0.086 4.555 4.470 -0.002 0.000 0.274 19 S C 0.903 175.446 174.600 -0.096 0.000 1.309 19 S CA -0.822 57.290 58.200 -0.146 0.000 1.043 19 S CB 0.380 63.458 63.200 -0.203 0.000 0.939 19 S HN 0.270 nan 8.310 nan 0.000 0.504 20 F N 3.732 123.705 119.950 0.039 0.000 2.558 20 F HA 0.321 4.846 4.527 -0.002 0.000 0.298 20 F C 0.466 176.327 175.800 0.103 0.000 1.119 20 F CA -0.530 57.521 58.000 0.085 0.000 1.451 20 F CB -1.079 38.007 39.000 0.143 0.000 1.091 20 F HN 0.201 nan 8.300 nan 0.000 0.563 21 V N 3.186 122.950 119.914 -0.250 0.000 2.540 21 V HA 0.103 4.222 4.120 -0.002 0.000 0.297 21 V C 0.862 177.004 176.094 0.081 0.000 1.024 21 V CA 0.181 62.469 62.300 -0.020 0.000 1.105 21 V CB -0.035 31.719 31.823 -0.114 0.000 0.938 21 V HN 0.552 nan 8.190 nan 0.000 0.482 22 T N 2.963 117.598 114.554 0.134 0.000 2.881 22 T HA 0.668 5.016 4.350 -0.002 0.000 0.278 22 T C -0.465 174.329 174.700 0.156 0.000 0.982 22 T CA -1.008 61.180 62.100 0.146 0.000 0.989 22 T CB 1.577 70.554 68.868 0.182 0.000 1.058 22 T HN 0.790 nan 8.240 nan 0.000 0.529 23 K N 0.445 120.964 120.400 0.198 0.000 2.422 23 K HA 0.453 4.772 4.320 -0.002 0.000 0.251 23 K C -0.171 176.569 176.600 0.233 0.000 0.933 23 K CA -1.000 55.404 56.287 0.196 0.000 0.798 23 K CB 2.204 34.769 32.500 0.108 0.000 1.238 23 K HN 0.762 nan 8.250 nan 0.000 0.428 27 K N 0.994 121.322 120.400 -0.119 0.000 2.502 27 K HA 0.633 4.952 4.320 -0.002 0.000 0.257 27 K C -1.751 174.658 176.600 -0.319 0.000 0.938 27 K CA -0.751 55.370 56.287 -0.276 0.000 0.819 27 K CB 1.464 33.843 32.500 -0.202 0.000 1.333 27 K HN 0.050 nan 8.250 nan 0.000 0.434 28 L N 2.045 122.975 121.223 -0.489 0.000 2.409 28 L HA 0.446 4.785 4.340 -0.002 0.000 0.262 28 L C -1.102 175.447 176.870 -0.536 0.000 0.992 28 L CA -1.088 53.505 54.840 -0.412 0.000 0.817 28 L CB 2.376 44.216 42.059 -0.365 0.000 1.350 28 L HN 0.665 nan 8.230 nan 0.000 0.411 29 D N 1.657 121.868 120.400 -0.316 0.000 2.256 29 D HA 0.416 5.054 4.640 -0.002 0.000 0.240 29 D C -1.031 175.249 176.300 -0.034 0.000 1.062 29 D CA -0.149 53.696 54.000 -0.257 0.000 0.832 29 D CB 2.008 42.708 40.800 -0.167 0.000 1.135 29 D HN 0.002 nan 8.370 nan 0.000 0.484 30 F N 1.560 121.392 119.950 -0.196 0.000 2.420 30 F HA 0.347 4.873 4.527 -0.001 0.000 0.342 30 F C 0.676 176.393 175.800 -0.138 0.000 1.113 30 F CA -0.941 56.971 58.000 -0.147 0.000 1.059 30 F CB 1.403 40.294 39.000 -0.183 0.000 1.128 30 F HN 0.157 nan 8.300 nan 0.000 0.475 31 D N 0.522 120.992 120.400 0.118 0.000 2.579 31 D HA 0.301 4.940 4.640 -0.002 0.000 0.257 31 D C -1.361 174.956 176.300 0.029 0.000 1.176 31 D CA -0.549 53.446 54.000 -0.008 0.000 0.914 31 D CB 1.196 42.057 40.800 0.102 0.000 1.431 31 D HN 0.147 nan 8.370 nan 0.000 0.454 32 Y N 0.753 121.146 120.300 0.155 0.000 2.729 32 Y HA 0.346 4.895 4.550 -0.002 0.000 0.331 32 Y C 1.815 177.730 175.900 0.024 0.000 1.208 32 Y CA 1.534 59.686 58.100 0.086 0.000 1.521 32 Y CB 0.349 38.851 38.460 0.069 0.000 1.233 32 Y HN 0.616 nan 8.280 nan 0.000 0.539 33 G N 0.486 109.311 108.800 0.041 0.000 2.231 33 G HA2 0.172 4.131 3.960 -0.002 0.000 0.206 33 G HA3 0.172 4.131 3.960 -0.002 0.000 0.206 33 G C 0.480 175.255 174.900 -0.210 0.000 0.996 33 G CA -0.142 44.765 45.100 -0.322 0.000 0.645 33 G HN 1.702 nan 8.290 nan 0.000 0.498 34 G N -0.546 108.329 108.800 0.124 0.000 2.395 34 G HA2 0.173 4.131 3.960 -0.002 0.000 0.201 34 G HA3 0.173 4.131 3.960 -0.002 0.000 0.201 34 G C -0.561 174.561 174.900 0.371 0.000 1.206 34 G CA -0.219 44.993 45.100 0.186 0.000 1.210 34 G HN 1.100 nan 8.290 nan 0.000 0.557 35 I N 3.015 123.793 120.570 0.347 0.000 2.307 35 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 35 I C -2.210 173.810 176.117 -0.161 0.000 1.021 35 I CA -1.845 59.551 61.300 0.161 0.000 1.224 35 I CB 1.934 40.037 38.000 0.172 0.000 1.376 35 I HN 0.090 nan 8.210 nan 0.000 0.470 36 P HA 0.017 nan 4.420 nan 0.000 0.262 36 P C 0.926 177.958 177.300 -0.446 0.000 1.182 36 P CA 0.839 63.307 63.100 -1.054 0.000 0.761 36 P CB 0.608 31.878 31.700 -0.717 0.000 0.795 37 G N 2.081 110.679 108.800 -0.336 0.000 2.217 37 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.246 37 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.246 37 G C 0.142 175.023 174.900 -0.032 0.000 0.990 37 G CA 0.154 45.179 45.100 -0.125 0.000 0.627 37 G HN 0.645 nan 8.290 nan 0.000 0.522 38 D N -0.185 120.222 120.400 0.012 0.000 2.304 38 D HA 0.479 5.118 4.640 -0.002 0.000 0.247 38 D C 1.681 178.026 176.300 0.075 0.000 1.089 38 D CA -0.228 53.818 54.000 0.077 0.000 0.910 38 D CB 0.738 41.625 40.800 0.145 0.000 1.199 38 D HN 0.133 nan 8.370 nan 0.000 0.426 39 L N 3.239 124.451 121.223 -0.018 0.000 2.081 39 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 39 L C 1.082 177.815 176.870 -0.229 0.000 1.080 39 L CA 2.040 56.781 54.840 -0.165 0.000 0.754 39 L CB -0.627 41.240 42.059 -0.319 0.000 0.893 39 L HN 0.613 nan 8.230 nan 0.000 0.433 40 H N -2.663 116.467 119.070 0.100 0.000 2.529 40 H HA 0.138 4.693 4.556 -0.002 0.000 0.277 40 H C -0.120 175.237 175.328 0.048 0.000 1.004 40 H CA -0.441 55.639 56.048 0.053 0.000 1.167 40 H CB -0.139 29.640 29.762 0.029 0.000 1.445 40 H HN 0.251 nan 8.280 nan 0.000 0.554 41 F N 1.891 121.867 119.950 0.044 0.000 2.518 41 F HA 0.405 4.930 4.527 -0.002 0.000 0.359 41 F C 0.889 176.685 175.800 -0.007 0.000 1.118 41 F CA 1.068 59.078 58.000 0.015 0.000 1.287 41 F CB 0.299 39.306 39.000 0.013 0.000 1.132 41 F HN 0.239 nan 8.300 nan 0.000 0.587 42 G N 5.251 113.401 108.800 -1.083 0.000 2.307 42 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.348 42 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.348 42 G C -0.445 174.134 174.900 -0.534 0.000 1.603 42 G CA -0.612 44.026 45.100 -0.771 0.000 0.961 42 G HN 0.779 nan 8.290 nan 0.000 0.686 43 L N 0.160 121.156 121.223 -0.380 0.000 2.376 43 L HA 0.164 4.503 4.340 -0.002 0.000 0.219 43 L C 1.854 178.560 176.870 -0.272 0.000 1.133 43 L CA 1.671 56.361 54.840 -0.251 0.000 0.816 43 L CB -0.432 41.576 42.059 -0.085 0.000 0.933 43 L HN 0.864 nan 8.230 nan 0.000 0.449 44 T N -2.026 112.386 114.554 -0.236 0.000 2.907 44 T HA 0.615 4.964 4.350 -0.002 0.000 0.290 44 T C -0.597 173.990 174.700 -0.189 0.000 1.066 44 T CA -0.859 61.122 62.100 -0.199 0.000 1.012 44 T CB 2.906 71.709 68.868 -0.109 0.000 1.184 44 T HN 0.165 nan 8.240 nan 0.000 0.522 45 K N -0.237 120.068 120.400 -0.159 0.000 2.533 45 K HA 0.583 4.902 4.320 -0.002 0.000 0.284 45 K C -1.538 175.005 176.600 -0.094 0.000 1.025 45 K CA -1.299 54.922 56.287 -0.110 0.000 0.900 45 K CB 1.580 34.016 32.500 -0.107 0.000 1.519 45 K HN 0.535 nan 8.250 nan 0.000 0.432 46 K N 0.698 121.064 120.400 -0.057 0.000 2.156 46 K HA 0.445 4.764 4.320 -0.002 0.000 0.271 46 K C -0.447 176.131 176.600 -0.038 0.000 0.995 46 K CA -0.747 55.511 56.287 -0.048 0.000 0.890 46 K CB 1.795 34.284 32.500 -0.019 0.000 1.073 46 K HN 0.686 nan 8.250 nan 0.000 0.454 47 A N 2.077 124.868 122.820 -0.049 0.000 2.462 47 A HA 0.496 4.815 4.320 -0.002 0.000 0.243 47 A C 0.409 178.021 177.584 0.046 0.000 1.076 47 A CA 0.431 52.471 52.037 0.005 0.000 0.773 47 A CB 0.339 19.364 19.000 0.042 0.000 1.010 47 A HN 0.856 nan 8.150 nan 0.000 0.493 48 G N -1.019 107.820 108.800 0.065 0.000 3.058 48 G HA2 0.561 4.520 3.960 -0.002 0.000 0.282 48 G HA3 0.561 4.520 3.960 -0.002 0.000 0.282 48 G C 0.822 175.759 174.900 0.062 0.000 1.248 48 G CA 0.231 45.364 45.100 0.056 0.000 0.822 48 G HN 1.324 nan 8.290 nan 0.000 0.579 49 A N -0.539 122.308 122.820 0.044 0.000 2.076 49 A HA -0.007 4.312 4.320 -0.002 0.000 0.220 49 A C 2.224 179.830 177.584 0.036 0.000 1.160 49 A CA 1.629 53.688 52.037 0.037 0.000 0.653 49 A CB -0.338 18.678 19.000 0.026 0.000 0.801 49 A HN 0.513 nan 8.150 nan 0.000 0.455 50 R N -0.530 119.993 120.500 0.039 0.000 2.193 50 R HA -0.003 4.336 4.340 -0.002 0.000 0.213 50 R C -0.220 176.118 176.300 0.063 0.000 1.055 50 R CA 1.040 57.162 56.100 0.036 0.000 0.995 50 R CB 0.052 30.365 30.300 0.022 0.000 0.893 50 R HN 0.461 nan 8.270 nan 0.000 0.459 51 E N 0.585 120.848 120.200 0.104 0.000 3.406 51 E HA 0.158 4.507 4.350 -0.002 0.000 0.210 51 E C -2.343 174.353 176.600 0.161 0.000 1.167 51 E CA -1.695 54.816 56.400 0.185 0.000 1.132 51 E CB 0.837 30.737 29.700 0.332 0.000 1.309 51 E HN 0.118 nan 8.360 nan 0.000 0.424 55 S N 1.338 117.163 115.700 0.208 0.000 2.564 55 S HA 0.434 4.903 4.470 -0.002 0.000 0.278 55 S C 0.060 174.726 174.600 0.109 0.000 1.333 55 S CA -0.812 57.457 58.200 0.116 0.000 1.048 55 S CB 1.187 64.436 63.200 0.082 0.000 0.900 55 S HN 0.784 nan 8.310 nan 0.000 0.505 56 R N 0.970 121.516 120.500 0.076 0.000 2.537 56 R HA 0.303 4.642 4.340 -0.002 0.000 0.281 56 R C 1.520 177.845 176.300 0.042 0.000 0.988 56 R CA 1.495 57.630 56.100 0.059 0.000 1.077 56 R CB -0.575 29.752 30.300 0.044 0.000 0.932 56 R HN 1.309 nan 8.270 nan 0.000 0.409 57 G N 2.439 111.256 108.800 0.029 0.000 2.195 57 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.246 57 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.246 57 G C 0.131 175.027 174.900 -0.007 0.000 0.984 57 G CA 0.295 45.401 45.100 0.011 0.000 0.633 57 G HN 0.654 nan 8.290 nan 0.000 0.525 58 T N 1.319 115.869 114.554 -0.006 0.000 2.888 58 T HA 0.381 4.730 4.350 -0.002 0.000 0.301 58 T C 0.403 175.033 174.700 -0.116 0.000 1.001 58 T CA 0.461 62.535 62.100 -0.044 0.000 1.147 58 T CB 1.480 70.334 68.868 -0.025 0.000 0.931 58 T HN 0.459 nan 8.240 nan 0.000 0.541 59 E N 3.503 123.640 120.200 -0.104 0.000 2.324 59 E HA 0.385 4.733 4.350 -0.002 0.000 0.271 59 E C -0.135 176.350 176.600 -0.191 0.000 1.028 59 E CA -0.402 55.927 56.400 -0.119 0.000 0.890 59 E CB 0.283 29.938 29.700 -0.075 0.000 1.004 59 E HN 0.633 nan 8.360 nan 0.000 0.431 60 I N 0.575 121.017 120.570 -0.214 0.000 3.191 60 I HA 0.482 4.650 4.170 -0.002 0.000 0.313 60 I C -0.587 175.464 176.117 -0.111 0.000 1.193 60 I CA -1.423 59.728 61.300 -0.248 0.000 0.968 60 I CB 1.051 38.751 38.000 -0.499 0.000 1.262 60 I HN 0.432 nan 8.210 nan 0.000 0.456 61 F N 2.870 122.723 119.950 -0.161 0.000 2.553 61 F HA 0.227 4.753 4.527 -0.002 0.000 0.356 61 F C 0.426 176.170 175.800 -0.093 0.000 1.142 61 F CA 0.252 58.189 58.000 -0.105 0.000 1.322 61 F CB 0.339 39.295 39.000 -0.074 0.000 1.126 61 F HN 0.642 nan 8.300 nan 0.000 0.599 62 N N 4.810 122.811 118.700 -1.165 0.000 2.558 62 N HA 0.139 4.878 4.740 -0.002 0.000 0.233 62 N C 0.538 175.446 175.510 -1.003 0.000 1.038 62 N CA -0.439 52.114 53.050 -0.827 0.000 0.934 62 N CB 0.219 38.371 38.487 -0.558 0.000 1.175 62 N HN 0.732 nan 8.380 nan 0.000 0.512 63 R N 2.082 122.304 120.500 -0.463 0.000 2.310 63 R HA 0.203 4.542 4.340 -0.002 0.000 0.202 63 R C -0.138 176.105 176.300 -0.095 0.000 0.933 63 R CA 0.310 56.348 56.100 -0.103 0.000 1.054 63 R CB 0.207 30.613 30.300 0.177 0.000 0.985 63 R HN 0.208 nan 8.270 nan 0.000 0.489 64 R N 1.374 121.781 120.500 -0.155 0.000 3.760 64 R HA 0.170 4.509 4.340 -0.002 0.000 0.310 64 R C 0.360 176.565 176.300 -0.158 0.000 1.414 64 R CA -0.157 55.861 56.100 -0.136 0.000 1.410 64 R CB 0.717 30.933 30.300 -0.140 0.000 1.459 64 R HN 0.324 nan 8.270 nan 0.000 0.663 65 Q N 0.220 119.934 119.800 -0.144 0.000 2.137 65 Q HA 0.077 4.415 4.340 -0.002 0.000 0.198 65 Q C 0.415 176.361 176.000 -0.090 0.000 0.960 65 Q CA 0.839 56.571 55.803 -0.117 0.000 0.847 65 Q CB 0.590 29.247 28.738 -0.135 0.000 0.915 65 Q HN 0.258 nan 8.270 nan 0.000 0.448 66 I N 0.520 121.017 120.570 -0.120 0.000 2.582 66 I HA 0.222 4.390 4.170 -0.002 0.000 0.292 66 I C -0.534 175.544 176.117 -0.064 0.000 1.066 66 I CA -0.549 60.683 61.300 -0.113 0.000 1.053 66 I CB 1.954 39.803 38.000 -0.251 0.000 1.241 66 I HN -0.050 nan 8.210 nan 0.000 0.421 67 S N 6.609 122.297 115.700 -0.020 0.000 2.472 67 S HA 0.859 5.328 4.470 -0.002 0.000 0.303 67 S C -0.737 173.898 174.600 0.059 0.000 1.099 67 S CA -0.665 57.533 58.200 -0.003 0.000 1.077 67 S CB 1.980 65.160 63.200 -0.033 0.000 1.031 67 S HN 0.444 nan 8.310 nan 0.000 0.487 68 I N 2.578 123.187 120.570 0.064 0.000 2.608 68 I HA 0.657 4.825 4.170 -0.002 0.000 0.295 68 I C -0.616 175.548 176.117 0.078 0.000 1.049 68 I CA -1.218 60.141 61.300 0.098 0.000 1.063 68 I CB 2.253 40.323 38.000 0.116 0.000 1.248 68 I HN 0.737 nan 8.210 nan 0.000 0.424 69 V N 1.557 121.521 119.914 0.084 0.000 3.130 69 V HA 0.806 4.925 4.120 -0.002 0.000 0.310 69 V C -0.273 175.863 176.094 0.069 0.000 1.158 69 V CA -0.645 61.695 62.300 0.066 0.000 1.029 69 V CB 1.775 33.628 31.823 0.050 0.000 1.057 69 V HN 0.812 nan 8.190 nan 0.000 0.436 70 S N 1.909 117.643 115.700 0.056 0.000 2.593 70 S HA 0.599 5.068 4.470 -0.002 0.000 0.297 70 S C 0.814 175.438 174.600 0.040 0.000 1.112 70 S CA -0.851 57.380 58.200 0.051 0.000 1.043 70 S CB 1.539 64.763 63.200 0.041 0.000 1.054 70 S HN 0.708 nan 8.310 nan 0.000 0.516 71 I N 1.547 122.139 120.570 0.037 0.000 2.208 71 I HA -0.133 4.035 4.170 -0.002 0.000 0.245 71 I C 2.285 178.413 176.117 0.019 0.000 1.097 71 I CA 1.529 62.843 61.300 0.024 0.000 1.363 71 I CB -1.689 36.325 38.000 0.024 0.000 1.051 71 I HN 0.752 nan 8.210 nan 0.000 0.413 72 E N 0.833 121.046 120.200 0.022 0.000 2.077 72 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 72 E C 2.119 178.733 176.600 0.023 0.000 0.989 72 E CA 1.172 57.583 56.400 0.019 0.000 0.800 72 E CB -0.185 29.525 29.700 0.017 0.000 0.746 72 E HN 0.518 nan 8.360 nan 0.000 0.452 73 E N -0.392 119.825 120.200 0.030 0.000 2.216 73 E HA -0.092 4.256 4.350 -0.002 0.000 0.192 73 E C 1.924 178.553 176.600 0.049 0.000 0.988 73 E CA 0.634 57.056 56.400 0.037 0.000 0.834 73 E CB -0.047 29.677 29.700 0.039 0.000 0.772 73 E HN 0.271 nan 8.360 nan 0.000 0.479 74 C N 1.344 120.671 119.300 0.044 0.000 2.440 74 C HA -0.049 4.410 4.460 -0.002 0.000 0.278 74 C C 2.335 177.352 174.990 0.044 0.000 1.295 74 C CA 0.352 59.401 59.018 0.050 0.000 1.738 74 C CB -0.920 26.827 27.740 0.012 0.000 1.987 74 C HN 0.450 nan 8.230 nan 0.000 0.492 75 N N 0.699 119.414 118.700 0.025 0.000 2.166 75 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 75 N C 1.755 177.278 175.510 0.023 0.000 1.019 75 N CA 1.067 54.129 53.050 0.019 0.000 0.856 75 N CB -0.540 37.954 38.487 0.011 0.000 0.993 75 N HN 0.669 nan 8.380 nan 0.000 0.426 76 E N 0.635 120.850 120.200 0.026 0.000 2.077 76 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 76 E C 1.928 178.545 176.600 0.029 0.000 0.989 76 E CA 0.712 57.125 56.400 0.021 0.000 0.800 76 E CB -0.025 29.689 29.700 0.023 0.000 0.746 76 E HN 0.292 nan 8.360 nan 0.000 0.452 77 I N 0.981 121.589 120.570 0.063 0.000 2.179 77 I HA -0.267 3.901 4.170 -0.002 0.000 0.242 77 I C 2.635 178.802 176.117 0.084 0.000 1.088 77 I CA 1.013 62.375 61.300 0.103 0.000 1.357 77 I CB -0.414 37.699 38.000 0.188 0.000 1.051 77 I HN 0.185 nan 8.210 nan 0.000 0.409 78 A N 0.788 123.654 122.820 0.077 0.000 1.892 78 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 78 A C 2.209 179.788 177.584 -0.008 0.000 1.188 78 A CA 1.686 53.754 52.037 0.052 0.000 0.631 78 A CB -0.871 18.160 19.000 0.051 0.000 0.822 78 A HN 0.302 nan 8.150 nan 0.000 0.447 79 L N -0.155 121.058 121.223 -0.017 0.000 2.012 79 L HA -0.104 4.234 4.340 -0.002 0.000 0.210 79 L C 1.493 178.305 176.870 -0.097 0.000 1.073 79 L CA 1.673 56.486 54.840 -0.045 0.000 0.748 79 L CB -0.574 41.467 42.059 -0.031 0.000 0.891 79 L HN 0.328 nan 8.230 nan 0.000 0.431 83 V N -2.596 117.216 119.914 -0.170 0.000 2.815 83 V HA 0.762 4.881 4.120 -0.002 0.000 0.314 83 V C -1.304 174.701 176.094 -0.147 0.000 1.064 83 V CA -2.199 59.904 62.300 -0.328 0.000 0.952 83 V CB 1.824 33.267 31.823 -0.633 0.000 1.020 83 V HN -0.044 nan 8.190 nan 0.000 0.439 84 P HA -0.056 nan 4.420 nan 0.000 0.216 84 P C 0.024 177.377 177.300 0.088 0.000 1.153 84 P CA 1.569 64.699 63.100 0.050 0.000 0.858 84 P CB 0.030 31.816 31.700 0.143 0.000 0.789 85 R N -2.724 117.886 120.500 0.183 0.000 2.728 85 R HA 0.519 4.858 4.340 -0.002 0.000 0.274 85 R C -1.720 174.707 176.300 0.212 0.000 1.032 85 R CA -0.851 55.327 56.100 0.131 0.000 0.866 85 R CB 0.529 30.853 30.300 0.040 0.000 1.263 85 R HN -0.297 nan 8.270 nan 0.000 0.475 86 I N 2.841 123.433 120.570 0.037 0.000 2.439 86 I HA 0.336 4.505 4.170 -0.002 0.000 0.285 86 I C -0.208 175.703 176.117 -0.344 0.000 1.021 86 I CA -0.798 60.517 61.300 0.026 0.000 1.091 86 I CB 1.732 39.834 38.000 0.171 0.000 1.242 86 I HN 0.536 nan 8.210 nan 0.000 0.439 87 L N 7.817 128.463 121.223 -0.961 0.000 2.326 87 L HA 0.290 4.629 4.340 -0.002 0.000 0.278 87 L C -1.274 175.257 176.870 -0.565 0.000 1.092 87 L CA -1.368 52.900 54.840 -0.953 0.000 0.810 87 L CB 0.925 41.994 42.059 -1.649 0.000 1.153 87 L HN 0.255 nan 8.230 nan 0.000 0.439 88 P HA -0.181 nan 4.420 nan 0.000 0.216 88 P C 0.931 177.974 177.300 -0.428 0.000 1.150 88 P CA 1.152 64.019 63.100 -0.389 0.000 0.843 88 P CB 0.341 31.736 31.700 -0.507 0.000 0.787 89 E N -1.541 118.324 120.200 -0.559 0.000 2.085 89 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 89 E C 1.718 178.355 176.600 0.061 0.000 0.994 89 E CA 1.176 57.402 56.400 -0.290 0.000 0.801 89 E CB -0.798 28.784 29.700 -0.198 0.000 0.743 89 E HN 0.350 nan 8.360 nan 0.000 0.453 90 W N 0.241 121.484 121.300 -0.094 0.000 2.392 90 W HA -0.009 4.650 4.660 -0.001 0.000 0.279 90 W C 1.393 177.966 176.519 0.091 0.000 1.225 90 W CA 0.638 57.980 57.345 -0.006 0.000 1.233 90 W CB -0.678 28.735 29.460 -0.078 0.000 1.122 90 W HN 0.114 nan 8.180 nan 0.000 0.561 91 L N -0.036 121.319 121.223 0.219 0.000 2.592 91 L HA 0.288 4.627 4.340 -0.002 0.000 0.227 91 L C 1.694 178.656 176.870 0.152 0.000 1.127 91 L CA 0.644 55.568 54.840 0.140 0.000 0.884 91 L CB -0.972 41.147 42.059 0.100 0.000 1.065 91 L HN 0.154 nan 8.230 nan 0.000 0.457 92 G N 1.000 109.947 108.800 0.244 0.000 2.176 92 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.252 92 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.252 92 G C 0.426 175.407 174.900 0.134 0.000 1.024 92 G CA 0.197 45.467 45.100 0.283 0.000 0.755 92 G HN 0.519 nan 8.290 nan 0.000 0.507 93 A N -0.839 121.992 122.820 0.018 0.000 2.386 93 A HA 0.653 4.972 4.320 -0.002 0.000 0.248 93 A C 1.016 178.665 177.584 0.108 0.000 1.082 93 A CA 0.791 52.838 52.037 0.017 0.000 0.789 93 A CB 0.296 19.266 19.000 -0.051 0.000 1.025 93 A HN 0.507 nan 8.150 nan 0.000 0.490 94 N N -0.911 117.912 118.700 0.206 0.000 2.368 94 N HA 0.242 4.981 4.740 -0.002 0.000 0.178 94 N C -0.855 174.903 175.510 0.413 0.000 1.076 94 N CA 0.277 53.517 53.050 0.318 0.000 0.889 94 N CB 0.801 39.427 38.487 0.232 0.000 1.040 94 N HN 0.358 nan 8.380 nan 0.000 0.463 95 V N 0.546 120.672 119.914 0.354 0.000 2.733 95 V HA 0.722 4.841 4.120 -0.002 0.000 0.306 95 V C -1.187 175.093 176.094 0.310 0.000 1.084 95 V CA -1.176 61.337 62.300 0.355 0.000 0.905 95 V CB 1.739 33.775 31.823 0.354 0.000 1.010 95 V HN 0.032 nan 8.190 nan 0.000 0.424 96 A N 4.120 127.144 122.820 0.340 0.000 2.304 96 A HA 0.896 5.215 4.320 -0.002 0.000 0.314 96 A C -0.454 177.230 177.584 0.168 0.000 1.187 96 A CA -0.543 51.636 52.037 0.237 0.000 0.810 96 A CB 1.436 20.609 19.000 0.289 0.000 1.183 96 A HN 1.459 nan 8.150 nan 0.000 0.487 97 V N 0.954 120.939 119.914 0.118 0.000 2.975 97 V HA 0.979 5.098 4.120 -0.002 0.000 0.318 97 V C 0.036 176.162 176.094 0.054 0.000 1.077 97 V CA -0.112 62.236 62.300 0.080 0.000 1.000 97 V CB 1.506 33.366 31.823 0.062 0.000 1.066 97 V HN 1.414 nan 8.190 nan 0.000 0.452 98 S N 0.403 116.123 115.700 0.034 0.000 2.595 98 S HA 0.992 5.461 4.470 -0.002 0.000 0.281 98 S C 0.053 174.659 174.600 0.010 0.000 1.117 98 S CA -0.004 58.210 58.200 0.023 0.000 0.873 98 S CB 1.171 64.384 63.200 0.022 0.000 1.108 98 S HN 2.929 nan 8.310 nan 0.000 0.477 102 D N 0.905 121.315 120.400 0.017 0.000 2.697 102 D HA -0.165 4.474 4.640 -0.002 0.000 0.235 102 D C 0.963 177.278 176.300 0.025 0.000 1.167 102 D CA 0.699 54.711 54.000 0.019 0.000 0.656 102 D CB -0.499 40.311 40.800 0.016 0.000 1.025 102 D HN 0.421 nan 8.370 nan 0.000 0.419 103 L N 0.201 121.442 121.223 0.029 0.000 2.013 103 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 103 L C 2.249 179.142 176.870 0.039 0.000 1.073 103 L CA 2.537 57.399 54.840 0.037 0.000 0.753 103 L CB -0.802 41.282 42.059 0.041 0.000 0.890 103 L HN 0.214 nan 8.230 nan 0.000 0.432 104 T N -0.855 113.719 114.554 0.034 0.000 2.778 104 T HA -0.169 4.179 4.350 -0.002 0.000 0.269 104 T C 1.802 176.521 174.700 0.030 0.000 1.050 104 T CA 1.610 63.728 62.100 0.030 0.000 1.137 104 T CB -0.370 68.511 68.868 0.022 0.000 0.860 104 T HN 0.454 nan 8.240 nan 0.000 0.468 105 S N 0.588 116.306 115.700 0.030 0.000 2.607 105 S HA 0.179 4.648 4.470 -0.002 0.000 0.224 105 S C 0.543 175.169 174.600 0.044 0.000 0.969 105 S CA -0.301 57.917 58.200 0.030 0.000 0.927 105 S CB -0.333 62.880 63.200 0.023 0.000 0.772 105 S HN 0.301 nan 8.310 nan 0.000 0.533 106 L N 3.573 124.828 121.223 0.054 0.000 2.584 106 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 106 L C 0.150 177.074 176.870 0.089 0.000 1.195 106 L CA 0.271 55.157 54.840 0.077 0.000 0.920 106 L CB 0.192 42.301 42.059 0.083 0.000 1.173 106 L HN -0.108 nan 8.230 nan 0.000 0.489 107 K N 4.039 124.507 120.400 0.115 0.000 2.355 107 K HA 0.074 4.393 4.320 -0.002 0.000 0.270 107 K C 0.040 176.720 176.600 0.133 0.000 1.003 107 K CA -0.263 56.105 56.287 0.135 0.000 0.957 107 K CB 0.311 32.930 32.500 0.199 0.000 0.939 107 K HN 0.548 nan 8.250 nan 0.000 0.482 108 E N -0.255 119.994 120.200 0.082 0.000 2.452 108 E HA 0.164 4.513 4.350 -0.002 0.000 0.261 108 E C 1.092 177.666 176.600 -0.042 0.000 0.987 108 E CA 1.460 57.879 56.400 0.033 0.000 0.926 108 E CB 0.155 29.859 29.700 0.007 0.000 0.934 108 E HN 0.771 nan 8.360 nan 0.000 0.452 109 G N 1.991 110.782 108.800 -0.014 0.000 2.232 109 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.226 109 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.226 109 G C 0.457 175.530 174.900 0.289 0.000 0.996 109 G CA 0.057 45.131 45.100 -0.043 0.000 0.626 109 G HN 0.502 nan 8.290 nan 0.000 0.509 110 S N 0.424 116.312 115.700 0.314 0.000 2.579 110 S HA 0.677 5.146 4.470 -0.002 0.000 0.275 110 S C 0.446 175.220 174.600 0.288 0.000 1.345 110 S CA 0.090 58.561 58.200 0.452 0.000 1.031 110 S CB 1.226 64.614 63.200 0.313 0.000 0.892 110 S HN 0.517 nan 8.310 nan 0.000 0.529 111 R N 0.906 121.564 120.500 0.263 0.000 2.637 111 R HA 0.625 4.964 4.340 -0.002 0.000 0.291 111 R C -0.983 175.428 176.300 0.184 0.000 0.963 111 R CA -0.317 55.878 56.100 0.159 0.000 0.901 111 R CB 0.980 31.298 30.300 0.029 0.000 1.160 111 R HN 0.536 nan 8.270 nan 0.000 0.457 112 I N 4.306 124.967 120.570 0.152 0.000 2.411 112 I HA 0.426 4.594 4.170 -0.002 0.000 0.284 112 I C -0.609 175.584 176.117 0.128 0.000 1.012 112 I CA -0.411 60.946 61.300 0.095 0.000 1.119 112 I CB 1.295 39.353 38.000 0.096 0.000 1.261 112 I HN 0.368 nan 8.210 nan 0.000 0.448 113 I N 5.795 126.398 120.570 0.055 0.000 2.433 113 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 113 I C -0.521 175.594 176.117 -0.004 0.000 1.001 113 I CA -0.507 60.871 61.300 0.130 0.000 1.119 113 I CB 1.663 39.754 38.000 0.151 0.000 1.289 113 I HN 0.322 nan 8.210 nan 0.000 0.438 114 F N 5.593 125.593 119.950 0.083 0.000 2.411 114 F HA 0.361 4.886 4.527 -0.002 0.000 0.324 114 F C -1.315 174.514 175.800 0.049 0.000 1.086 114 F CA -1.492 56.542 58.000 0.058 0.000 1.028 114 F CB 0.275 39.294 39.000 0.031 0.000 1.284 114 F HN 0.303 nan 8.300 nan 0.000 0.501 115 P HA -0.189 nan 4.420 nan 0.000 0.216 115 P C 1.307 178.686 177.300 0.132 0.000 1.150 115 P CA 1.990 65.177 63.100 0.145 0.000 0.843 115 P CB -0.055 31.726 31.700 0.134 0.000 0.787 116 S N -2.372 113.422 115.700 0.156 0.000 2.561 116 S HA 0.170 4.639 4.470 -0.002 0.000 0.225 116 S C 1.730 176.382 174.600 0.087 0.000 0.977 116 S CA 0.857 59.121 58.200 0.107 0.000 0.926 116 S CB -1.006 62.246 63.200 0.088 0.000 0.769 116 S HN 0.312 nan 8.310 nan 0.000 0.533 117 G N 0.735 109.606 108.800 0.118 0.000 2.232 117 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.226 117 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.226 117 G C 0.324 175.299 174.900 0.126 0.000 0.996 117 G CA -0.168 44.993 45.100 0.103 0.000 0.626 117 G HN 1.362 nan 8.290 nan 0.000 0.509 118 A N 0.330 123.228 122.820 0.129 0.000 2.567 118 A HA 0.652 4.971 4.320 -0.002 0.000 0.240 118 A C 0.764 178.526 177.584 0.297 0.000 1.053 118 A CA 1.768 53.892 52.037 0.144 0.000 0.755 118 A CB 0.168 19.169 19.000 0.001 0.000 0.978 118 A HN 2.240 nan 8.150 nan 0.000 0.507 119 A N 2.558 125.527 122.820 0.248 0.000 2.475 119 A HA 0.721 5.040 4.320 -0.002 0.000 0.301 119 A C -0.743 176.965 177.584 0.208 0.000 1.059 119 A CA -0.551 51.642 52.037 0.259 0.000 0.710 119 A CB 1.106 20.196 19.000 0.151 0.000 1.288 119 A HN 0.845 nan 8.150 nan 0.000 0.408 120 L N 1.686 123.040 121.223 0.218 0.000 2.346 120 L HA 0.570 4.909 4.340 -0.002 0.000 0.276 120 L C -0.958 175.979 176.870 0.111 0.000 1.006 120 L CA -0.916 54.001 54.840 0.127 0.000 0.817 120 L CB 1.844 43.989 42.059 0.144 0.000 1.272 120 L HN 0.684 nan 8.230 nan 0.000 0.421 121 L N 3.170 124.443 121.223 0.083 0.000 2.272 121 L HA 0.404 4.742 4.340 -0.002 0.000 0.289 121 L C -0.176 176.742 176.870 0.081 0.000 1.032 121 L CA -0.072 54.820 54.840 0.086 0.000 0.810 121 L CB 1.252 43.359 42.059 0.080 0.000 1.205 121 L HN 0.738 nan 8.230 nan 0.000 0.422 122 C N 5.060 124.416 119.300 0.094 0.000 2.648 122 C HA 0.200 4.659 4.460 -0.002 0.000 0.415 122 C C 1.152 176.181 174.990 0.064 0.000 1.366 122 C CA -0.233 58.834 59.018 0.082 0.000 1.756 122 C CB -0.563 27.238 27.740 0.102 0.000 2.549 122 C HN 0.880 nan 8.230 nan 0.000 0.597 123 E N 3.268 123.500 120.200 0.053 0.000 2.585 123 E HA 0.298 4.647 4.350 -0.002 0.000 0.206 123 E C 0.926 177.549 176.600 0.039 0.000 1.007 123 E CA 0.797 57.226 56.400 0.048 0.000 1.028 123 E CB 0.298 30.031 29.700 0.055 0.000 1.087 123 E HN 1.198 nan 8.360 nan 0.000 0.455 124 G N 1.741 110.565 108.800 0.041 0.000 2.698 124 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.225 124 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.225 124 G C -0.373 174.542 174.900 0.026 0.000 1.345 124 G CA -0.531 44.590 45.100 0.035 0.000 0.871 124 G HN 0.247 nan 8.290 nan 0.000 0.540 125 E N -0.185 120.028 120.200 0.021 0.000 2.414 125 E HA 0.195 4.544 4.350 -0.002 0.000 0.263 125 E C 0.213 176.815 176.600 0.003 0.000 1.000 125 E CA -0.193 56.214 56.400 0.012 0.000 0.914 125 E CB 0.273 29.977 29.700 0.006 0.000 0.948 125 E HN 0.497 nan 8.360 nan 0.000 0.444 126 N N 3.881 122.581 118.700 0.000 0.000 2.462 126 N HA 0.053 4.792 4.740 -0.002 0.000 0.242 126 N C -1.370 174.130 175.510 -0.016 0.000 1.010 126 N CA -0.442 52.602 53.050 -0.009 0.000 0.939 126 N CB 0.840 39.323 38.487 -0.007 0.000 1.127 126 N HN 0.373 nan 8.380 nan 0.000 0.509 127 D N 3.486 123.873 120.400 -0.022 0.000 2.425 127 D HA 0.129 4.768 4.640 -0.002 0.000 0.247 127 D C -2.208 174.068 176.300 -0.040 0.000 1.147 127 D CA -1.121 52.858 54.000 -0.035 0.000 0.879 127 D CB 0.817 41.601 40.800 -0.027 0.000 1.179 127 D HN 0.404 nan 8.370 nan 0.000 0.456 128 P HA 0.158 nan 4.420 nan 0.000 0.280 128 P C -0.563 176.719 177.300 -0.031 0.000 1.244 128 P CA -0.455 62.583 63.100 -0.103 0.000 0.784 128 P CB 0.835 32.273 31.700 -0.438 0.000 0.913 129 C N 2.673 122.035 119.300 0.103 0.000 2.710 129 C HA 0.340 4.799 4.460 -0.002 0.000 0.367 129 C C 2.253 177.363 174.990 0.200 0.000 1.315 129 C CA -0.295 58.778 59.018 0.091 0.000 1.764 129 C CB 0.637 28.398 27.740 0.034 0.000 2.182 129 C HN 0.557 nan 8.230 nan 0.000 0.491 130 I N 0.959 121.610 120.570 0.134 0.000 2.493 130 I HA -0.148 4.021 4.170 -0.002 0.000 0.254 130 I C 2.196 178.398 176.117 0.142 0.000 1.160 130 I CA 1.718 63.111 61.300 0.155 0.000 1.445 130 I CB -0.304 37.754 38.000 0.097 0.000 1.086 130 I HN 0.693 nan 8.210 nan 0.000 0.433 131 Q N 0.719 120.579 119.800 0.100 0.000 2.030 131 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 131 Q C -0.415 175.697 176.000 0.187 0.000 0.986 131 Q CA 2.516 58.403 55.803 0.140 0.000 0.843 131 Q CB -1.748 27.036 28.738 0.075 0.000 0.904 131 Q HN 0.375 nan 8.270 nan 0.000 0.420 132 P HA -0.081 nan 4.420 nan 0.000 0.220 132 P C 1.016 178.121 177.300 -0.325 0.000 1.148 132 P CA 1.700 64.742 63.100 -0.096 0.000 0.803 132 P CB -0.223 31.266 31.700 -0.352 0.000 0.782 133 G N 0.228 108.878 108.800 -0.250 0.000 2.422 133 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 133 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 133 G C 1.398 176.292 174.900 -0.010 0.000 1.146 133 G CA 0.522 45.568 45.100 -0.090 0.000 0.769 133 G HN 0.284 nan 8.290 nan 0.000 0.547 134 E N -0.025 120.191 120.200 0.027 0.000 2.106 134 E HA -0.044 4.304 4.350 -0.002 0.000 0.192 134 E C 2.690 179.260 176.600 -0.049 0.000 0.984 134 E CA 0.642 57.048 56.400 0.011 0.000 0.806 134 E CB -0.054 29.669 29.700 0.038 0.000 0.750 134 E HN 0.304 nan 8.360 nan 0.000 0.458 135 V N 1.642 121.534 119.914 -0.037 0.000 2.295 135 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 135 V C 2.255 178.214 176.094 -0.225 0.000 1.049 135 V CA 1.535 63.762 62.300 -0.121 0.000 1.024 135 V CB -0.382 31.431 31.823 -0.017 0.000 0.648 135 V HN 0.260 nan 8.190 nan 0.000 0.447 136 I N -0.105 120.352 120.570 -0.189 0.000 2.208 136 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 136 I C 2.657 178.738 176.117 -0.060 0.000 1.097 136 I CA 1.889 63.081 61.300 -0.180 0.000 1.363 136 I CB -0.431 37.577 38.000 0.014 0.000 1.051 136 I HN 0.358 nan 8.210 nan 0.000 0.413 137 Q N 1.374 121.160 119.800 -0.023 0.000 2.096 137 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 137 Q C 2.272 178.224 176.000 -0.080 0.000 0.982 137 Q CA 2.557 58.367 55.803 0.011 0.000 0.850 137 Q CB -0.347 28.395 28.738 0.008 0.000 0.901 137 Q HN 0.580 nan 8.270 nan 0.000 0.422 138 S N -1.418 114.158 115.700 -0.207 0.000 2.447 138 S HA -0.138 4.330 4.470 -0.002 0.000 0.233 138 S C 1.471 175.769 174.600 -0.504 0.000 1.006 138 S CA 0.874 58.871 58.200 -0.338 0.000 0.957 138 S CB -0.503 62.440 63.200 -0.428 0.000 0.773 138 S HN 0.524 nan 8.310 nan 0.000 0.507 139 Y N -0.021 119.984 120.300 -0.492 0.000 2.510 139 Y HA 0.321 4.870 4.550 -0.002 0.000 0.273 139 Y C 0.154 175.651 175.900 -0.671 0.000 1.119 139 Y CA -0.056 57.632 58.100 -0.688 0.000 1.286 139 Y CB 0.181 37.914 38.460 -1.213 0.000 1.061 139 Y HN 0.301 nan 8.280 nan 0.000 0.542 140 Y N 0.221 120.503 120.300 -0.030 0.000 2.470 140 Y HA 0.309 4.858 4.550 -0.002 0.000 0.352 140 Y C -1.841 174.048 175.900 -0.018 0.000 0.967 140 Y CA -3.443 54.660 58.100 0.006 0.000 1.121 140 Y CB 0.265 38.745 38.460 0.032 0.000 1.149 140 Y HN -0.051 nan 8.280 nan 0.000 0.641 141 P HA -0.182 nan 4.420 nan 0.000 0.221 141 P C 0.783 178.113 177.300 0.049 0.000 1.145 141 P CA 1.645 64.760 63.100 0.026 0.000 0.795 141 P CB 0.418 32.106 31.700 -0.020 0.000 0.775 142 D N -1.533 118.915 120.400 0.080 0.000 2.317 142 D HA -0.069 4.570 4.640 -0.002 0.000 0.211 142 D C 0.607 176.943 176.300 0.060 0.000 0.966 142 D CA 0.508 54.547 54.000 0.065 0.000 0.876 142 D CB -0.280 40.564 40.800 0.073 0.000 0.927 142 D HN 0.179 nan 8.370 nan 0.000 0.519 143 Q N 1.698 121.547 119.800 0.081 0.000 2.243 143 Q HA 0.332 4.671 4.340 -0.002 0.000 0.252 143 Q C -2.248 173.784 176.000 0.053 0.000 0.909 143 Q CA -1.793 54.044 55.803 0.057 0.000 0.922 143 Q CB 1.862 30.631 28.738 0.051 0.000 1.215 143 Q HN 0.239 nan 8.270 nan 0.000 0.427 144 P HA 0.178 nan 4.420 nan 0.000 0.292 144 P C -0.891 176.439 177.300 0.049 0.000 1.283 144 P CA -0.361 62.762 63.100 0.040 0.000 0.835 144 P CB 0.921 32.639 31.700 0.031 0.000 1.017 145 K N 1.836 122.264 120.400 0.047 0.000 3.177 145 K HA -0.168 4.151 4.320 -0.002 0.000 0.266 145 K C 0.988 177.635 176.600 0.080 0.000 0.937 145 K CA -0.008 56.312 56.287 0.055 0.000 0.702 145 K CB -1.661 30.867 32.500 0.047 0.000 1.365 145 K HN 0.474 nan 8.250 nan 0.000 0.466 146 L N -0.657 120.620 121.223 0.091 0.000 2.156 146 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 146 L C 2.686 179.654 176.870 0.163 0.000 1.095 146 L CA 1.356 56.272 54.840 0.128 0.000 0.770 146 L CB -0.441 41.697 42.059 0.131 0.000 0.914 146 L HN 0.588 nan 8.230 nan 0.000 0.439 147 A N 0.692 123.588 122.820 0.128 0.000 1.865 147 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 147 A C 2.547 180.241 177.584 0.183 0.000 1.191 147 A CA 2.312 54.440 52.037 0.152 0.000 0.623 147 A CB -0.773 18.286 19.000 0.099 0.000 0.826 147 A HN 0.517 nan 8.150 nan 0.000 0.444 148 S N 0.112 115.881 115.700 0.115 0.000 2.383 148 S HA 0.070 4.539 4.470 -0.002 0.000 0.227 148 S C 2.088 176.723 174.600 0.058 0.000 1.026 148 S CA 1.285 59.529 58.200 0.073 0.000 0.981 148 S CB -0.704 62.519 63.200 0.039 0.000 0.818 148 S HN 0.935 nan 8.310 nan 0.000 0.472 149 A N 1.290 124.171 122.820 0.102 0.000 1.933 149 A HA 0.059 4.378 4.320 -0.002 0.000 0.218 149 A C 1.915 179.599 177.584 0.166 0.000 1.175 149 A CA 1.419 53.526 52.037 0.116 0.000 0.628 149 A CB -1.029 18.107 19.000 0.228 0.000 0.814 149 A HN 0.584 nan 8.150 nan 0.000 0.444 150 F N 0.945 120.948 119.950 0.089 0.000 2.075 150 F HA -0.153 4.373 4.527 -0.002 0.000 0.297 150 F C 2.192 178.021 175.800 0.050 0.000 1.113 150 F CA 2.000 60.059 58.000 0.099 0.000 1.218 150 F CB -0.585 38.477 39.000 0.103 0.000 0.984 150 F HN 0.015 nan 8.300 nan 0.000 0.472 151 V N 1.512 121.334 119.914 -0.154 0.000 2.392 151 V HA -0.313 3.806 4.120 -0.002 0.000 0.249 151 V C 2.684 178.618 176.094 -0.267 0.000 1.059 151 V CA 2.325 64.460 62.300 -0.275 0.000 1.051 151 V CB -0.904 30.877 31.823 -0.070 0.000 0.658 151 V HN 0.371 nan 8.190 nan 0.000 0.455 152 R N -0.702 119.663 120.500 -0.225 0.000 2.061 152 R HA -0.136 4.203 4.340 -0.002 0.000 0.230 152 R C 2.397 178.515 176.300 -0.304 0.000 1.140 152 R CA 1.687 57.611 56.100 -0.294 0.000 0.940 152 R CB -0.334 29.714 30.300 -0.421 0.000 0.839 152 R HN 0.565 nan 8.270 nan 0.000 0.429 153 H N -0.572 118.449 119.070 -0.082 0.000 2.529 153 H HA 0.076 4.630 4.556 -0.002 0.000 0.277 153 H C 1.537 176.803 175.328 -0.103 0.000 0.999 153 H CA 1.044 57.056 56.048 -0.061 0.000 1.256 153 H CB 0.203 29.963 29.762 -0.004 0.000 1.402 153 H HN 0.369 nan 8.280 nan 0.000 0.566 154 A N 1.030 123.758 122.820 -0.154 0.000 2.178 154 A HA 0.056 4.375 4.320 -0.002 0.000 0.211 154 A C 1.097 178.564 177.584 -0.195 0.000 1.157 154 A CA -0.275 51.620 52.037 -0.237 0.000 0.780 154 A CB -0.307 18.262 19.000 -0.718 0.000 0.828 154 A HN 0.175 nan 8.150 nan 0.000 0.476 155 L N 0.619 121.733 121.223 -0.183 0.000 2.559 155 L HA 0.406 4.745 4.340 -0.002 0.000 0.274 155 L C 1.305 178.135 176.870 -0.066 0.000 1.205 155 L CA 1.591 56.356 54.840 -0.125 0.000 0.907 155 L CB -0.139 41.854 42.059 -0.111 0.000 1.153 155 L HN 0.739 nan 8.230 nan 0.000 0.490 156 G N 4.140 112.910 108.800 -0.050 0.000 2.199 156 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.254 156 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.254 156 G C 0.538 175.432 174.900 -0.010 0.000 0.982 156 G CA 0.445 45.531 45.100 -0.023 0.000 0.632 156 G HN 1.283 nan 8.290 nan 0.000 0.529 157 I N -3.770 116.792 120.570 -0.013 0.000 3.336 157 I HA 0.539 4.708 4.170 -0.002 0.000 0.323 157 I C 0.794 176.924 176.117 0.022 0.000 1.520 157 I CA -0.510 60.796 61.300 0.010 0.000 0.959 157 I CB 0.627 38.638 38.000 0.019 0.000 1.463 157 I HN 0.006 nan 8.210 nan 0.000 0.571 158 R N 2.250 122.755 120.500 0.009 0.000 2.427 158 R HA 0.433 4.772 4.340 -0.002 0.000 0.262 158 R C 0.671 177.002 176.300 0.052 0.000 0.943 158 R CA 0.822 56.946 56.100 0.041 0.000 1.081 158 R CB 0.172 30.472 30.300 0.001 0.000 1.166 158 R HN 0.713 nan 8.270 nan 0.000 0.534 159 G N 1.016 109.840 108.800 0.040 0.000 2.660 159 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.247 159 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.247 159 G C -0.370 174.549 174.900 0.032 0.000 1.328 159 G CA -0.187 44.938 45.100 0.042 0.000 0.884 159 G HN 0.324 nan 8.290 nan 0.000 0.531 160 I N -2.662 117.929 120.570 0.035 0.000 3.239 160 I HA 0.914 5.083 4.170 -0.002 0.000 0.314 160 I C 0.294 176.422 176.117 0.018 0.000 1.126 160 I CA -1.394 59.923 61.300 0.029 0.000 0.973 160 I CB 2.054 40.080 38.000 0.043 0.000 1.252 160 I HN 1.244 nan 8.210 nan 0.000 0.463 161 V N -0.239 119.680 119.914 0.008 0.000 2.769 161 V HA 0.821 4.939 4.120 -0.002 0.000 0.312 161 V C -0.423 175.671 176.094 0.001 0.000 1.061 161 V CA -0.444 61.847 62.300 -0.014 0.000 0.931 161 V CB 1.001 32.801 31.823 -0.038 0.000 1.010 161 V HN 1.050 nan 8.190 nan 0.000 0.433 162 C N 3.071 122.361 119.300 -0.017 0.000 3.236 162 C HA 0.815 5.274 4.460 -0.002 0.000 0.312 162 C C -0.223 174.749 174.990 -0.029 0.000 1.374 162 C CA -0.741 58.275 59.018 -0.003 0.000 1.455 162 C CB 1.692 29.434 27.740 0.004 0.000 1.834 162 C HN 1.129 nan 8.230 nan 0.000 0.460 163 I N -0.944 119.632 120.570 0.009 0.000 2.797 163 I HA 0.772 4.941 4.170 -0.002 0.000 0.307 163 I C -0.705 175.416 176.117 0.007 0.000 1.033 163 I CA -0.717 60.593 61.300 0.017 0.000 1.071 163 I CB 1.307 39.387 38.000 0.134 0.000 1.255 163 I HN 0.274 nan 8.210 nan 0.000 0.445 164 V N 3.622 123.534 119.914 -0.004 0.000 2.455 164 V HA 0.064 4.183 4.120 -0.002 0.000 0.273 164 V C 1.128 177.299 176.094 0.128 0.000 1.045 164 V CA 0.254 62.547 62.300 -0.012 0.000 0.976 164 V CB 0.630 32.410 31.823 -0.071 0.000 0.993 164 V HN 0.987 nan 8.190 nan 0.000 0.475 165 E N 4.531 124.802 120.200 0.118 0.000 2.276 165 E HA 0.122 4.471 4.350 -0.002 0.000 0.193 165 E C 0.979 177.698 176.600 0.199 0.000 0.983 165 E CA 0.097 56.603 56.400 0.177 0.000 0.861 165 E CB 0.482 30.249 29.700 0.112 0.000 0.817 165 E HN 0.600 nan 8.360 nan 0.000 0.485 166 R N 0.821 121.370 120.500 0.082 0.000 2.510 166 R HA 0.319 4.658 4.340 -0.002 0.000 0.287 166 R C -2.897 173.353 176.300 -0.083 0.000 1.084 166 R CA -2.199 53.910 56.100 0.015 0.000 0.934 166 R CB 1.753 32.091 30.300 0.065 0.000 1.201 166 R HN -0.085 nan 8.270 nan 0.000 0.431 167 P HA 0.302 nan 4.420 nan 0.000 0.270 167 P C -0.693 176.566 177.300 -0.070 0.000 1.223 167 P CA 0.097 63.078 63.100 -0.198 0.000 0.785 167 P CB 0.953 32.472 31.700 -0.302 0.000 0.923 168 G N -0.554 108.207 108.800 -0.065 0.000 2.340 168 G HA2 0.480 4.438 3.960 -0.002 0.000 0.300 168 G HA3 0.480 4.438 3.960 -0.002 0.000 0.300 168 G C -1.824 172.933 174.900 -0.239 0.000 1.488 168 G CA -0.156 44.885 45.100 -0.097 0.000 0.878 168 G HN 0.481 nan 8.290 nan 0.000 0.618 169 A N -0.790 121.871 122.820 -0.264 0.000 2.304 169 A HA 0.931 5.250 4.320 -0.002 0.000 0.301 169 A C 0.438 177.611 177.584 -0.684 0.000 1.132 169 A CA 0.042 51.780 52.037 -0.498 0.000 0.819 169 A CB 1.099 19.870 19.000 -0.383 0.000 1.094 169 A HN 2.281 nan 8.150 nan 0.000 0.492 170 V N -0.706 118.580 119.914 -1.047 0.000 2.876 170 V HA 0.845 4.964 4.120 -0.002 0.000 0.312 170 V C -1.292 174.229 176.094 -0.956 0.000 1.085 170 V CA -0.896 60.845 62.300 -0.932 0.000 0.945 170 V CB 1.058 32.047 31.823 -1.390 0.000 1.017 170 V HN 0.765 nan 8.190 nan 0.000 0.428 171 Y N -0.041 120.167 120.300 -0.152 0.000 2.536 171 Y HA 0.647 5.197 4.550 -0.001 0.000 0.347 171 Y C 0.895 176.768 175.900 -0.044 0.000 1.000 171 Y CA -0.898 57.142 58.100 -0.101 0.000 1.051 171 Y CB 2.051 40.470 38.460 -0.068 0.000 1.259 171 Y HN 0.729 nan 8.280 nan 0.000 0.468 172 T N 1.926 116.529 114.554 0.081 0.000 2.908 172 T HA 0.310 4.659 4.350 -0.002 0.000 0.301 172 T C 1.094 175.834 174.700 0.066 0.000 1.019 172 T CA 1.676 63.795 62.100 0.032 0.000 1.152 172 T CB -0.098 68.760 68.868 -0.018 0.000 0.966 172 T HN 1.112 nan 8.240 nan 0.000 0.540 173 G N 3.177 112.013 108.800 0.060 0.000 2.195 173 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 173 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 173 G C -0.053 174.889 174.900 0.069 0.000 0.984 173 G CA -0.188 44.943 45.100 0.052 0.000 0.633 173 G HN 0.709 nan 8.290 nan 0.000 0.525 174 D N 1.135 121.609 120.400 0.124 0.000 2.488 174 D HA 0.329 4.968 4.640 -0.002 0.000 0.238 174 D C 0.724 177.058 176.300 0.057 0.000 1.138 174 D CA 0.406 54.492 54.000 0.143 0.000 0.873 174 D CB 0.716 41.700 40.800 0.305 0.000 1.183 174 D HN 0.586 nan 8.370 nan 0.000 0.458 175 E N 2.188 122.401 120.200 0.022 0.000 2.289 175 E HA 0.313 4.662 4.350 -0.002 0.000 0.278 175 E C -0.387 176.151 176.600 -0.103 0.000 1.032 175 E CA -0.585 55.795 56.400 -0.033 0.000 0.854 175 E CB 0.554 30.241 29.700 -0.021 0.000 1.046 175 E HN 0.436 nan 8.360 nan 0.000 0.409 176 I N 0.722 121.182 120.570 -0.183 0.000 2.562 176 I HA 0.498 4.666 4.170 -0.002 0.000 0.301 176 I C -0.456 175.540 176.117 -0.200 0.000 1.003 176 I CA -0.962 60.149 61.300 -0.315 0.000 1.127 176 I CB 1.849 39.508 38.000 -0.567 0.000 1.304 176 I HN 0.476 nan 8.210 nan 0.000 0.446 177 E N 4.745 124.836 120.200 -0.181 0.000 2.113 177 E HA 0.494 4.843 4.350 -0.002 0.000 0.273 177 E C -1.605 174.882 176.600 -0.189 0.000 0.924 177 E CA -0.690 55.611 56.400 -0.166 0.000 0.764 177 E CB 1.868 31.508 29.700 -0.101 0.000 1.104 177 E HN 0.611 nan 8.360 nan 0.000 0.406 178 V N 5.430 125.213 119.914 -0.219 0.000 2.435 178 V HA 0.222 4.341 4.120 -0.002 0.000 0.290 178 V C -0.327 175.631 176.094 -0.226 0.000 1.030 178 V CA -0.722 61.498 62.300 -0.132 0.000 0.881 178 V CB 1.463 33.257 31.823 -0.049 0.000 0.983 178 V HN 0.694 nan 8.190 nan 0.000 0.445 179 H N 2.603 121.727 119.070 0.091 0.000 2.691 179 H HA 0.278 4.833 4.556 -0.002 0.000 0.281 179 H C 0.024 175.578 175.328 0.377 0.000 1.121 179 H CA -0.147 56.010 56.048 0.181 0.000 1.254 179 H CB 1.628 31.393 29.762 0.004 0.000 1.390 179 H HN 0.569 nan 8.280 nan 0.000 0.491 180 S N 3.897 119.817 115.700 0.367 0.000 2.455 180 S HA 0.009 4.478 4.470 -0.002 0.000 0.278 180 S C -0.229 174.567 174.600 0.327 0.000 1.216 180 S CA -0.566 57.818 58.200 0.307 0.000 1.055 180 S CB -0.156 63.133 63.200 0.147 0.000 0.939 180 S HN 0.443 nan 8.310 nan 0.000 0.494 181 Y N 6.218 126.596 120.300 0.129 0.000 2.496 181 Y HA 0.329 4.878 4.550 -0.002 0.000 0.334 181 Y C 0.353 176.112 175.900 -0.234 0.000 1.080 181 Y CA 0.953 58.877 58.100 -0.294 0.000 1.355 181 Y CB -0.015 38.272 38.460 -0.289 0.000 1.193 181 Y HN 0.932 nan 8.280 nan 0.000 0.523 182 Q N 0.000 119.275 119.800 -0.875 0.000 2.315 182 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 182 Q CA 0.000 55.412 55.803 -0.651 0.000 1.022 182 Q CB 0.000 28.440 28.738 -0.496 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481