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 3dku_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPFTK DATA SEQUENCE GV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 F N 4.892 124.850 119.950 0.013 0.000 2.529 2 F HA 0.489 5.016 4.527 0.000 0.000 0.365 2 F C -0.521 175.293 175.800 0.023 0.000 1.102 2 F CA 0.755 58.764 58.000 0.014 0.000 1.271 2 F CB 0.619 39.625 39.000 0.010 0.000 1.120 2 F HN 0.481 nan 8.300 nan 0.000 0.579 3 K N 7.245 127.067 120.400 -0.963 0.000 2.507 3 K HA 0.417 4.737 4.320 0.000 0.000 0.251 3 K C -2.662 173.306 176.600 -1.054 0.000 0.943 3 K CA -1.771 53.982 56.287 -0.890 0.000 0.794 3 K CB 1.646 33.939 32.500 -0.346 0.000 1.188 3 K HN 0.387 nan 8.250 nan 0.000 0.428 4 P HA 0.148 nan 4.420 nan 0.000 0.277 4 P C -0.867 176.414 177.300 -0.031 0.000 1.240 4 P CA -0.450 62.478 63.100 -0.287 0.000 0.798 4 P CB 0.525 32.221 31.700 -0.006 0.000 0.979 5 H N -0.453 118.511 119.070 -0.176 0.000 2.803 5 H HA 0.206 4.762 4.556 0.000 0.000 0.330 5 H C -0.035 175.395 175.328 0.169 0.000 1.057 5 H CA -0.060 55.974 56.048 -0.024 0.000 1.458 5 H CB -0.082 29.582 29.762 -0.162 0.000 1.470 5 H HN 0.002 nan 8.280 nan 0.000 0.560 6 V N 4.467 124.559 119.914 0.297 0.000 2.370 6 V HA 0.338 4.458 4.120 0.000 0.000 0.279 6 V C 0.429 176.722 176.094 0.332 0.000 1.029 6 V CA -0.552 61.957 62.300 0.349 0.000 0.870 6 V CB 1.243 33.231 31.823 0.276 0.000 0.984 6 V HN 1.013 nan 8.190 nan 0.000 0.451 7 T N 2.147 116.932 114.554 0.385 0.000 2.930 7 T HA 0.886 5.236 4.350 0.000 0.000 0.290 7 T C -0.512 174.413 174.700 0.375 0.000 1.052 7 T CA -0.721 61.525 62.100 0.243 0.000 1.017 7 T CB 2.006 70.933 68.868 0.099 0.000 1.137 7 T HN 0.787 nan 8.240 nan 0.000 0.511 8 V N -2.439 117.648 119.914 0.289 0.000 3.040 8 V HA 1.049 5.169 4.120 0.000 0.000 0.312 8 V C -0.548 175.726 176.094 0.301 0.000 1.115 8 V CA -1.150 61.393 62.300 0.405 0.000 0.998 8 V CB 1.002 33.036 31.823 0.352 0.000 1.042 8 V HN 1.673 nan 8.190 nan 0.000 0.433 9 A N 0.998 124.049 122.820 0.386 0.000 2.612 9 A HA 0.843 5.163 4.320 0.000 0.000 0.293 9 A C -1.033 176.757 177.584 0.342 0.000 1.075 9 A CA -0.370 51.825 52.037 0.263 0.000 0.680 9 A CB 1.603 20.700 19.000 0.160 0.000 1.279 9 A HN 1.403 nan 8.150 nan 0.000 0.411 10 C N 1.013 120.452 119.300 0.232 0.000 2.441 10 C HA 0.636 5.096 4.460 0.000 0.000 0.318 10 C C -0.005 175.096 174.990 0.184 0.000 1.222 10 C CA -0.673 58.494 59.018 0.248 0.000 1.474 10 C CB 0.931 28.788 27.740 0.195 0.000 2.125 10 C HN 0.632 nan 8.230 nan 0.000 0.479 11 V N 4.229 124.277 119.914 0.224 0.000 2.353 11 V HA 0.270 4.390 4.120 0.000 0.000 0.264 11 V C 0.035 176.270 176.094 0.236 0.000 1.049 11 V CA -0.071 62.354 62.300 0.209 0.000 0.896 11 V CB 0.684 32.654 31.823 0.244 0.000 1.025 11 V HN 0.701 nan 8.190 nan 0.000 0.475 12 V N 5.315 125.337 119.914 0.179 0.000 2.347 12 V HA 0.407 4.528 4.120 0.000 0.000 0.280 12 V C -0.032 176.183 176.094 0.202 0.000 1.021 12 V CA -0.521 61.885 62.300 0.176 0.000 0.847 12 V CB 1.083 32.961 31.823 0.092 0.000 0.990 12 V HN 0.890 nan 8.190 nan 0.000 0.444 13 H N 4.026 123.130 119.070 0.057 0.000 2.529 13 H HA 0.839 5.395 4.556 0.000 0.000 0.348 13 H C -0.860 174.433 175.328 -0.060 0.000 1.079 13 H CA -0.187 55.739 56.048 -0.203 0.000 1.198 13 H CB 2.135 31.573 29.762 -0.542 0.000 1.521 13 H HN 0.805 nan 8.280 nan 0.000 0.514 14 A N 3.794 126.193 122.820 -0.702 0.000 2.577 14 A HA 0.310 4.630 4.320 0.000 0.000 0.297 14 A C -0.461 176.746 177.584 -0.628 0.000 1.060 14 A CA -0.452 51.264 52.037 -0.535 0.000 0.697 14 A CB 0.762 19.549 19.000 -0.354 0.000 1.281 14 A HN 0.904 nan 8.150 nan 0.000 0.402 15 E N 0.952 120.889 120.200 -0.439 0.000 2.199 15 E HA -0.243 4.108 4.350 0.000 0.000 0.208 15 E C 1.040 177.448 176.600 -0.318 0.000 1.310 15 E CA 1.176 57.389 56.400 -0.312 0.000 0.709 15 E CB -1.853 27.677 29.700 -0.285 0.000 1.127 15 E HN 2.486 nan 8.360 nan 0.000 0.354 16 G N -0.110 108.466 108.800 -0.373 0.000 2.180 16 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 16 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 16 G C 0.174 174.921 174.900 -0.254 0.000 0.989 16 G CA 1.177 46.160 45.100 -0.196 0.000 0.692 16 G HN 0.281 nan 8.290 nan 0.000 0.526 17 K N -0.990 119.145 120.400 -0.443 0.000 2.350 17 K HA 0.776 5.096 4.320 0.000 0.000 0.241 17 K C -1.012 175.453 176.600 -0.225 0.000 0.994 17 K CA -0.845 55.355 56.287 -0.145 0.000 0.839 17 K CB 1.546 34.093 32.500 0.078 0.000 1.244 17 K HN 0.040 nan 8.250 nan 0.000 0.443 18 F N 1.093 121.143 119.950 0.167 0.000 2.518 18 F HA 0.248 4.775 4.527 0.001 0.000 0.323 18 F C -0.060 175.671 175.800 -0.115 0.000 1.129 18 F CA -1.154 56.880 58.000 0.056 0.000 0.920 18 F CB 1.372 40.347 39.000 -0.041 0.000 1.160 18 F HN 0.209 nan 8.300 nan 0.000 0.440 19 L N 4.843 125.907 121.223 -0.266 0.000 2.462 19 L HA 0.526 4.866 4.340 0.000 0.000 0.272 19 L C -0.828 175.835 176.870 -0.346 0.000 1.166 19 L CA 0.213 54.550 54.840 -0.839 0.000 0.880 19 L CB 0.477 41.837 42.059 -1.164 0.000 1.142 19 L HN 0.463 nan 8.230 nan 0.000 0.473 20 V N 5.966 125.711 119.914 -0.282 0.000 2.962 20 V HA 0.756 4.876 4.120 0.000 0.000 0.313 20 V C -0.907 175.317 176.094 0.216 0.000 1.099 20 V CA -0.163 62.136 62.300 -0.001 0.000 0.971 20 V CB 2.640 34.466 31.823 0.005 0.000 1.028 20 V HN 0.789 nan 8.190 nan 0.000 0.430 21 V N 2.411 122.488 119.914 0.271 0.000 2.823 21 V HA 0.749 4.870 4.120 0.000 0.000 0.312 21 V C -0.670 175.282 176.094 -0.236 0.000 1.072 21 V CA -0.692 61.664 62.300 0.093 0.000 0.937 21 V CB 1.823 33.617 31.823 -0.047 0.000 1.013 21 V HN 1.005 nan 8.190 nan 0.000 0.430 22 E N 2.412 122.159 120.200 -0.754 0.000 2.134 22 E HA 0.522 4.873 4.350 0.000 0.000 0.278 22 E C -0.665 175.582 176.600 -0.588 0.000 0.959 22 E CA -0.409 55.247 56.400 -1.240 0.000 0.783 22 E CB 1.442 30.082 29.700 -1.768 0.000 1.095 22 E HN 0.927 nan 8.360 nan 0.000 0.399 23 E N 2.987 122.916 120.200 -0.453 0.000 2.222 23 E HA 0.267 4.617 4.350 0.000 0.000 0.267 23 E C -1.247 175.226 176.600 -0.212 0.000 0.884 23 E CA -0.787 55.462 56.400 -0.251 0.000 0.764 23 E CB 1.647 31.259 29.700 -0.147 0.000 1.169 23 E HN 0.428 nan 8.360 nan 0.000 0.413 24 T N 5.291 119.754 114.554 -0.152 0.000 3.162 24 T HA 0.243 4.594 4.350 0.000 0.000 0.316 24 T C 0.133 174.797 174.700 -0.059 0.000 1.182 24 T CA -0.248 61.790 62.100 -0.104 0.000 1.015 24 T CB -0.488 68.327 68.868 -0.089 0.000 1.089 24 T HN 0.408 nan 8.240 nan 0.000 0.646 25 I N 3.368 123.910 120.570 -0.045 0.000 2.301 25 I HA 0.223 4.393 4.170 0.000 0.000 0.292 25 I C 0.330 176.444 176.117 -0.005 0.000 1.046 25 I CA -0.401 60.891 61.300 -0.014 0.000 1.282 25 I CB 0.033 38.036 38.000 0.005 0.000 1.409 25 I HN 0.666 nan 8.210 nan 0.000 0.484 26 N N 5.831 124.531 118.700 -0.001 0.000 2.601 26 N HA -0.229 4.511 4.740 0.000 0.000 0.298 26 N C 1.021 176.530 175.510 -0.001 0.000 1.227 26 N CA 0.772 53.824 53.050 0.002 0.000 0.732 26 N CB -0.289 38.204 38.487 0.010 0.000 0.964 26 N HN 1.151 nan 8.380 nan 0.000 0.549 27 G N 1.426 110.222 108.800 -0.007 0.000 2.353 27 G HA2 -0.385 3.576 3.960 0.000 0.000 0.258 27 G HA3 -0.385 3.576 3.960 0.000 0.000 0.258 27 G C 0.207 175.101 174.900 -0.009 0.000 1.013 27 G CA 1.088 46.184 45.100 -0.006 0.000 0.622 27 G HN 0.618 nan 8.290 nan 0.000 0.535 28 K N 0.858 121.251 120.400 -0.012 0.000 2.182 28 K HA 0.715 5.035 4.320 0.000 0.000 0.262 28 K C 0.079 176.656 176.600 -0.038 0.000 0.957 28 K CA -0.087 56.193 56.287 -0.012 0.000 0.842 28 K CB 1.351 33.851 32.500 0.001 0.000 1.099 28 K HN 0.491 nan 8.250 nan 0.000 0.438 29 A N 4.660 127.455 122.820 -0.041 0.000 2.269 29 A HA 0.468 4.788 4.320 0.000 0.000 0.302 29 A C -1.192 176.328 177.584 -0.107 0.000 1.266 29 A CA -0.492 51.481 52.037 -0.106 0.000 0.894 29 A CB 0.038 18.988 19.000 -0.083 0.000 1.147 29 A HN 0.442 nan 8.150 nan 0.000 0.537 30 L N 1.832 122.937 121.223 -0.197 0.000 2.370 30 L HA 0.659 4.999 4.340 0.000 0.000 0.266 30 L C -0.806 175.921 176.870 -0.237 0.000 1.002 30 L CA -0.739 54.038 54.840 -0.105 0.000 0.818 30 L CB 1.480 43.519 42.059 -0.034 0.000 1.325 30 L HN 0.850 nan 8.230 nan 0.000 0.418 31 W N 1.861 123.140 121.300 -0.035 0.000 2.647 31 W HA 0.669 5.329 4.660 0.000 0.000 0.353 31 W C 0.245 176.728 176.519 -0.060 0.000 1.080 31 W CA -0.069 57.247 57.345 -0.048 0.000 1.208 31 W CB 1.392 30.821 29.460 -0.052 0.000 1.396 31 W HN 0.406 nan 8.180 nan 0.000 0.573 32 N N 0.192 119.012 118.700 0.199 0.000 2.859 32 N HA 0.186 4.926 4.740 0.000 0.000 0.250 32 N C -1.484 174.059 175.510 0.055 0.000 1.341 32 N CA -0.799 52.292 53.050 0.067 0.000 0.881 32 N CB 1.390 39.885 38.487 0.013 0.000 1.516 32 N HN 0.428 nan 8.380 nan 0.000 0.503 33 Q N 0.874 120.682 119.800 0.013 0.000 2.421 33 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 33 Q C -2.128 173.883 176.000 0.019 0.000 1.013 33 Q CA -0.841 54.970 55.803 0.014 0.000 0.895 33 Q CB 0.159 28.910 28.738 0.022 0.000 1.271 33 Q HN 0.336 nan 8.270 nan 0.000 0.460 34 P HA 0.047 nan 4.420 nan 0.000 0.258 34 P C -1.472 175.862 177.300 0.057 0.000 1.187 34 P CA 0.651 63.763 63.100 0.021 0.000 0.767 34 P CB 0.403 32.109 31.700 0.010 0.000 0.770 35 A N 3.084 125.938 122.820 0.058 0.000 2.612 35 A HA 0.884 5.204 4.320 0.000 0.000 0.293 35 A C -0.445 177.189 177.584 0.082 0.000 1.075 35 A CA -0.020 52.063 52.037 0.077 0.000 0.680 35 A CB 1.702 20.733 19.000 0.052 0.000 1.279 35 A HN 0.609 nan 8.150 nan 0.000 0.411 36 G N -0.594 108.262 108.800 0.093 0.000 2.427 36 G HA2 0.529 4.489 3.960 0.000 0.000 0.306 36 G HA3 0.529 4.489 3.960 0.000 0.000 0.306 36 G C -1.749 173.199 174.900 0.081 0.000 1.280 36 G CA -0.759 44.415 45.100 0.123 0.000 0.837 36 G HN 0.971 nan 8.290 nan 0.000 0.482 37 H N -0.566 118.607 119.070 0.172 0.000 2.548 37 H HA 0.528 5.085 4.556 0.000 0.000 0.331 37 H C 0.641 176.053 175.328 0.141 0.000 1.093 37 H CA -0.296 55.864 56.048 0.185 0.000 1.367 37 H CB 1.599 31.457 29.762 0.161 0.000 1.455 37 H HN 0.510 nan 8.280 nan 0.000 0.519 38 L N 2.037 123.390 121.223 0.216 0.000 2.483 38 L HA 0.120 4.460 4.340 0.000 0.000 0.275 38 L C -0.077 176.879 176.870 0.142 0.000 1.220 38 L CA 0.560 55.488 54.840 0.147 0.000 0.833 38 L CB 0.298 42.424 42.059 0.112 0.000 1.102 38 L HN 0.731 nan 8.230 nan 0.000 0.490 39 E N 1.989 122.254 120.200 0.107 0.000 2.410 39 E HA 0.669 5.019 4.350 0.000 0.000 0.269 39 E C -0.838 175.817 176.600 0.092 0.000 0.937 39 E CA -1.028 55.425 56.400 0.088 0.000 0.793 39 E CB 1.525 31.270 29.700 0.075 0.000 1.314 39 E HN 0.911 nan 8.360 nan 0.000 0.447 40 A N 1.540 124.404 122.820 0.072 0.000 2.609 40 A HA -0.015 4.305 4.320 0.000 0.000 0.232 40 A C -0.085 177.573 177.584 0.123 0.000 1.041 40 A CA 0.659 52.747 52.037 0.086 0.000 0.753 40 A CB -0.215 18.809 19.000 0.040 0.000 0.966 40 A HN 0.783 nan 8.150 nan 0.000 0.510 41 D N -0.842 119.689 120.400 0.220 0.000 2.870 41 D HA -0.165 4.475 4.640 0.000 0.000 0.228 41 D C 0.087 176.663 176.300 0.460 0.000 1.147 41 D CA 2.006 56.198 54.000 0.321 0.000 0.757 41 D CB -1.254 39.500 40.800 -0.076 0.000 1.091 41 D HN 0.991 nan 8.370 nan 0.000 0.429 42 E N -1.833 118.652 120.200 0.475 0.000 2.331 42 E HA 0.541 4.891 4.350 0.000 0.000 0.275 42 E C -0.827 175.863 176.600 0.149 0.000 0.895 42 E CA -0.829 55.779 56.400 0.347 0.000 0.753 42 E CB 1.806 31.593 29.700 0.145 0.000 1.216 42 E HN -0.158 nan 8.360 nan 0.000 0.434 43 T N 3.199 117.672 114.554 -0.135 0.000 2.913 43 T HA 0.148 4.498 4.350 0.000 0.000 0.297 43 T C 1.423 175.969 174.700 -0.257 0.000 1.029 43 T CA -0.314 61.520 62.100 -0.443 0.000 1.104 43 T CB 0.447 68.916 68.868 -0.666 0.000 0.964 43 T HN 0.564 nan 8.240 nan 0.000 0.532 44 L N 3.904 124.959 121.223 -0.280 0.000 1.997 44 L HA -0.186 4.155 4.340 0.000 0.000 0.216 44 L C 2.768 179.486 176.870 -0.254 0.000 1.074 44 L CA 1.969 56.668 54.840 -0.235 0.000 0.763 44 L CB -0.874 40.998 42.059 -0.313 0.000 0.890 44 L HN 0.703 nan 8.230 nan 0.000 0.434 45 V N -2.527 117.205 119.914 -0.302 0.000 2.343 45 V HA -0.247 3.873 4.120 0.000 0.000 0.247 45 V C 2.078 177.994 176.094 -0.298 0.000 1.051 45 V CA 1.824 63.870 62.300 -0.423 0.000 1.036 45 V CB -0.691 30.941 31.823 -0.319 0.000 0.654 45 V HN 0.460 nan 8.190 nan 0.000 0.451 46 E N 1.093 121.172 120.200 -0.203 0.000 2.097 46 E HA -0.176 4.174 4.350 0.000 0.000 0.196 46 E C 2.399 178.946 176.600 -0.088 0.000 1.000 46 E CA 1.676 58.003 56.400 -0.121 0.000 0.804 46 E CB -0.502 29.154 29.700 -0.074 0.000 0.740 46 E HN 0.767 nan 8.360 nan 0.000 0.454 47 A N 1.233 124.001 122.820 -0.086 0.000 1.902 47 A HA -0.126 4.194 4.320 0.000 0.000 0.217 47 A C 2.379 179.949 177.584 -0.024 0.000 1.181 47 A CA 1.655 53.679 52.037 -0.023 0.000 0.623 47 A CB -0.680 18.327 19.000 0.012 0.000 0.818 47 A HN 0.311 nan 8.150 nan 0.000 0.443 48 A N -0.013 122.732 122.820 -0.123 0.000 1.908 48 A HA 0.102 4.422 4.320 0.000 0.000 0.218 48 A C 2.525 180.076 177.584 -0.055 0.000 1.181 48 A CA 2.285 54.246 52.037 -0.127 0.000 0.627 48 A CB -1.089 17.648 19.000 -0.438 0.000 0.818 48 A HN 1.088 nan 8.150 nan 0.000 0.445 49 A N -0.370 122.403 122.820 -0.077 0.000 1.883 49 A HA -0.202 4.118 4.320 0.000 0.000 0.217 49 A C 2.281 179.919 177.584 0.091 0.000 1.186 49 A CA 1.893 53.932 52.037 0.004 0.000 0.624 49 A CB -0.555 18.428 19.000 -0.028 0.000 0.822 49 A HN 0.572 nan 8.150 nan 0.000 0.444 50 R N -0.576 119.966 120.500 0.071 0.000 2.073 50 R HA -0.158 4.182 4.340 0.000 0.000 0.234 50 R C 2.016 178.442 176.300 0.211 0.000 1.134 50 R CA 1.700 57.883 56.100 0.139 0.000 0.952 50 R CB -0.252 30.096 30.300 0.081 0.000 0.850 50 R HN 0.491 nan 8.270 nan 0.000 0.433 51 E N 1.007 121.293 120.200 0.145 0.000 2.077 51 E HA -0.222 4.128 4.350 0.000 0.000 0.193 51 E C 2.081 178.759 176.600 0.131 0.000 0.989 51 E CA 0.803 57.287 56.400 0.139 0.000 0.800 51 E CB -0.396 29.374 29.700 0.115 0.000 0.746 51 E HN 0.406 nan 8.360 nan 0.000 0.452 52 L N -0.406 120.893 121.223 0.126 0.000 1.990 52 L HA -0.226 4.114 4.340 0.000 0.000 0.213 52 L C 2.351 179.303 176.870 0.136 0.000 1.072 52 L CA 1.886 56.793 54.840 0.111 0.000 0.755 52 L CB -0.349 41.781 42.059 0.118 0.000 0.889 52 L HN 0.271 nan 8.230 nan 0.000 0.432 53 W N 1.023 122.358 121.300 0.059 0.000 2.354 53 W HA -0.225 4.435 4.660 0.000 0.000 0.315 53 W C 2.507 179.113 176.519 0.144 0.000 1.206 53 W CA 1.815 59.218 57.345 0.097 0.000 1.290 53 W CB -0.237 29.269 29.460 0.076 0.000 1.152 53 W HN 0.114 nan 8.180 nan 0.000 0.489 54 E N -0.496 119.874 120.200 0.283 0.000 2.209 54 E HA -0.227 4.123 4.350 0.000 0.000 0.196 54 E C 1.732 178.303 176.600 -0.050 0.000 0.993 54 E CA 1.562 58.041 56.400 0.132 0.000 0.819 54 E CB -0.080 29.759 29.700 0.232 0.000 0.745 54 E HN 0.535 nan 8.360 nan 0.000 0.477 55 E N -1.193 118.974 120.200 -0.055 0.000 2.413 55 E HA -0.009 4.341 4.350 0.000 0.000 0.203 55 E C 1.710 178.222 176.600 -0.147 0.000 0.957 55 E CA 1.061 57.410 56.400 -0.085 0.000 0.950 55 E CB 0.754 30.436 29.700 -0.031 0.000 0.957 55 E HN 0.208 nan 8.360 nan 0.000 0.497 56 T N -3.697 110.758 114.554 -0.164 0.000 2.954 56 T HA 0.267 4.617 4.350 0.000 0.000 0.252 56 T C 1.507 176.052 174.700 -0.258 0.000 0.983 56 T CA 0.522 62.518 62.100 -0.174 0.000 0.941 56 T CB 0.918 69.723 68.868 -0.105 0.000 1.141 56 T HN 0.169 nan 8.240 nan 0.000 0.500 57 G N 2.762 111.343 108.800 -0.366 0.000 2.160 57 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 57 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 57 G C 0.079 174.880 174.900 -0.164 0.000 1.022 57 G CA 0.315 45.079 45.100 -0.560 0.000 0.741 57 G HN 1.153 nan 8.290 nan 0.000 0.508 58 I N -2.232 118.340 120.570 0.004 0.000 2.707 58 I HA 0.857 5.027 4.170 0.000 0.000 0.309 58 I C 0.040 176.342 176.117 0.308 0.000 1.001 58 I CA -0.835 60.565 61.300 0.166 0.000 1.129 58 I CB 2.217 40.307 38.000 0.150 0.000 1.308 58 I HN 0.140 nan 8.210 nan 0.000 0.466 59 S N 4.040 119.915 115.700 0.291 0.000 2.461 59 S HA 0.815 5.285 4.470 0.000 0.000 0.322 59 S C -0.575 174.119 174.600 0.156 0.000 1.063 59 S CA -0.154 58.200 58.200 0.258 0.000 1.120 59 S CB 0.126 63.456 63.200 0.217 0.000 0.968 59 S HN 1.080 nan 8.310 nan 0.000 0.467 60 A N 3.968 126.866 122.820 0.131 0.000 2.577 60 A HA 0.664 4.984 4.320 0.000 0.000 0.297 60 A C -1.377 176.244 177.584 0.063 0.000 1.060 60 A CA -0.696 51.399 52.037 0.095 0.000 0.697 60 A CB 1.526 20.595 19.000 0.115 0.000 1.281 60 A HN 0.606 nan 8.150 nan 0.000 0.402 61 Q N 1.405 121.228 119.800 0.039 0.000 2.271 61 Q HA 0.583 4.923 4.340 0.000 0.000 0.258 61 Q C -2.606 173.398 176.000 0.005 0.000 0.936 61 Q CA -1.848 53.955 55.803 0.000 0.000 0.909 61 Q CB 1.251 29.984 28.738 -0.009 0.000 1.253 61 Q HN 0.486 nan 8.270 nan 0.000 0.440 62 P HA -0.067 nan 4.420 nan 0.000 0.262 62 P C -0.516 176.809 177.300 0.042 0.000 1.182 62 P CA 0.494 63.611 63.100 0.030 0.000 0.761 62 P CB 0.706 32.333 31.700 -0.121 0.000 0.795 63 Q N 1.199 121.030 119.800 0.051 0.000 2.200 63 Q HA 0.020 4.360 4.340 0.000 0.000 0.197 63 Q C 0.025 175.768 176.000 -0.429 0.000 0.953 63 Q CA 1.025 56.725 55.803 -0.171 0.000 0.851 63 Q CB 0.077 28.717 28.738 -0.163 0.000 0.938 63 Q HN 0.642 nan 8.270 nan 0.000 0.488 64 H N -1.815 117.409 119.070 0.256 0.000 2.797 64 H HA 0.339 4.895 4.556 0.000 0.000 0.372 64 H C -1.674 173.885 175.328 0.385 0.000 1.168 64 H CA -0.960 55.246 56.048 0.263 0.000 1.163 64 H CB 1.464 31.308 29.762 0.136 0.000 1.778 64 H HN -0.012 nan 8.280 nan 0.000 0.551 65 F N 2.366 122.485 119.950 0.282 0.000 2.411 65 F HA 0.291 4.818 4.527 0.000 0.000 0.355 65 F C 0.165 176.019 175.800 0.088 0.000 1.117 65 F CA -0.674 57.369 58.000 0.072 0.000 1.139 65 F CB 0.139 39.187 39.000 0.079 0.000 1.120 65 F HN 0.544 nan 8.300 nan 0.000 0.493 66 I N 3.866 124.167 120.570 -0.449 0.000 2.339 66 I HA 0.088 4.258 4.170 0.000 0.000 0.245 66 I C 0.857 176.549 176.117 -0.709 0.000 1.096 66 I CA 0.609 61.651 61.300 -0.430 0.000 1.408 66 I CB -0.088 37.774 38.000 -0.229 0.000 1.092 66 I HN 0.552 nan 8.210 nan 0.000 0.423 67 R N 0.025 119.734 120.500 -1.319 0.000 3.231 67 R HA 0.264 4.604 4.340 0.000 0.000 0.279 67 R C -1.869 173.962 176.300 -0.782 0.000 0.990 67 R CA -0.556 54.955 56.100 -0.981 0.000 0.879 67 R CB 0.991 30.942 30.300 -0.581 0.000 1.289 67 R HN -0.020 nan 8.270 nan 0.000 0.529 68 M N 2.490 121.804 119.600 -0.477 0.000 2.404 68 M HA 0.394 4.875 4.480 0.000 0.000 0.338 68 M C -1.456 174.552 176.300 -0.486 0.000 1.150 68 M CA -0.525 54.499 55.300 -0.459 0.000 1.016 68 M CB 1.320 33.585 32.600 -0.558 0.000 1.672 68 M HN 0.728 nan 8.290 nan 0.000 0.448 69 H N 2.503 121.461 119.070 -0.186 0.000 2.539 69 H HA 0.295 4.851 4.556 0.000 0.000 0.332 69 H C -0.964 174.411 175.328 0.078 0.000 1.031 69 H CA -0.494 55.510 56.048 -0.072 0.000 1.206 69 H CB 1.541 31.228 29.762 -0.125 0.000 1.446 69 H HN 0.575 nan 8.280 nan 0.000 0.496 70 Q N 5.333 125.273 119.800 0.232 0.000 2.257 70 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 70 Q C -1.295 174.962 176.000 0.428 0.000 0.920 70 Q CA -0.798 55.180 55.803 0.293 0.000 0.927 70 Q CB 1.441 30.283 28.738 0.173 0.000 1.229 70 Q HN 0.746 nan 8.270 nan 0.000 0.433 71 W N 4.339 125.730 121.300 0.151 0.000 3.005 71 W HA 0.545 5.205 4.660 0.000 0.000 0.343 71 W C -2.413 174.214 176.519 0.179 0.000 1.243 71 W CA -1.084 56.342 57.345 0.135 0.000 1.186 71 W CB 0.444 29.965 29.460 0.101 0.000 1.453 71 W HN 0.510 nan 8.180 nan 0.000 0.575 72 I N 2.781 123.299 120.570 -0.087 0.000 2.439 72 I HA 0.475 4.645 4.170 0.000 0.000 0.285 72 I C 0.654 176.541 176.117 -0.383 0.000 1.021 72 I CA -0.841 60.266 61.300 -0.321 0.000 1.091 72 I CB 1.263 39.194 38.000 -0.117 0.000 1.242 72 I HN 0.583 nan 8.210 nan 0.000 0.439 73 A N 8.199 130.592 122.820 -0.711 0.000 2.327 73 A HA 0.430 4.750 4.320 0.000 0.000 0.255 73 A C -1.530 176.005 177.584 -0.082 0.000 1.099 73 A CA -0.912 50.877 52.037 -0.414 0.000 0.801 73 A CB -0.236 18.576 19.000 -0.312 0.000 1.062 73 A HN 0.554 nan 8.150 nan 0.000 0.496 74 P HA -0.179 nan 4.420 nan 0.000 0.216 74 P C 0.844 178.144 177.300 0.001 0.000 1.153 74 P CA 1.594 64.719 63.100 0.041 0.000 0.858 74 P CB 0.011 31.753 31.700 0.069 0.000 0.789 75 D N -1.151 119.247 120.400 -0.003 0.000 2.244 75 D HA -0.233 4.407 4.640 0.000 0.000 0.197 75 D C 1.216 177.474 176.300 -0.070 0.000 1.006 75 D CA 1.849 55.833 54.000 -0.027 0.000 0.888 75 D CB -0.219 40.571 40.800 -0.017 0.000 0.912 75 D HN -0.002 nan 8.370 nan 0.000 0.452 76 K N -3.151 117.185 120.400 -0.106 0.000 3.534 76 K HA -0.112 4.208 4.320 0.000 0.000 0.264 76 K C -0.688 175.782 176.600 -0.217 0.000 1.227 76 K CA 1.055 57.267 56.287 -0.126 0.000 0.971 76 K CB -1.667 30.784 32.500 -0.081 0.000 1.352 76 K HN 0.162 nan 8.250 nan 0.000 0.524 77 T N 3.352 117.713 114.554 -0.322 0.000 2.799 77 T HA 0.295 4.645 4.350 0.000 0.000 0.296 77 T C -2.610 171.645 174.700 -0.741 0.000 0.947 77 T CA -0.813 60.920 62.100 -0.612 0.000 1.141 77 T CB 1.035 69.436 68.868 -0.778 0.000 0.891 77 T HN 0.018 nan 8.240 nan 0.000 0.533 78 P HA 0.442 nan 4.420 nan 0.000 0.292 78 P C -1.018 176.016 177.300 -0.444 0.000 1.326 78 P CA -0.531 62.355 63.100 -0.357 0.000 0.787 78 P CB 0.224 31.945 31.700 0.035 0.000 0.903 79 F N 3.065 122.873 119.950 -0.236 0.000 2.480 79 F HA 0.448 4.976 4.527 0.000 0.000 0.329 79 F C 0.115 176.007 175.800 0.153 0.000 1.091 79 F CA -0.851 57.121 58.000 -0.046 0.000 0.972 79 F CB 1.626 40.546 39.000 -0.134 0.000 1.150 79 F HN 0.047 nan 8.300 nan 0.000 0.467 80 L N 3.796 125.285 121.223 0.443 0.000 2.345 80 L HA 0.431 4.772 4.340 0.000 0.000 0.274 80 L C -0.374 176.681 176.870 0.308 0.000 0.999 80 L CA -0.424 54.600 54.840 0.306 0.000 0.849 80 L CB 1.208 43.445 42.059 0.296 0.000 1.220 80 L HN 0.494 nan 8.230 nan 0.000 0.422 81 R N 3.542 124.148 120.500 0.177 0.000 2.288 81 R HA 0.434 4.774 4.340 0.000 0.000 0.326 81 R C -1.350 174.953 176.300 0.005 0.000 0.959 81 R CA -0.518 55.694 56.100 0.186 0.000 0.834 81 R CB 0.590 31.013 30.300 0.204 0.000 1.157 81 R HN 0.284 nan 8.270 nan 0.000 0.470 82 F N 4.858 124.956 119.950 0.246 0.000 2.404 82 F HA 0.274 4.801 4.527 0.000 0.000 0.358 82 F C 0.057 175.971 175.800 0.191 0.000 1.120 82 F CA -0.613 57.538 58.000 0.253 0.000 1.144 82 F CB 1.119 40.342 39.000 0.371 0.000 1.133 82 F HN 0.313 nan 8.300 nan 0.000 0.495 83 L N 5.557 126.807 121.223 0.046 0.000 2.296 83 L HA 0.612 4.952 4.340 0.000 0.000 0.286 83 L C -1.343 175.399 176.870 -0.213 0.000 1.023 83 L CA -0.222 54.627 54.840 0.014 0.000 0.812 83 L CB 0.246 42.293 42.059 -0.021 0.000 1.223 83 L HN 0.315 nan 8.230 nan 0.000 0.421 84 F N 3.242 123.341 119.950 0.249 0.000 2.575 84 F HA 0.833 5.360 4.527 0.000 0.000 0.330 84 F C 0.327 176.266 175.800 0.232 0.000 1.056 84 F CA -0.667 57.493 58.000 0.266 0.000 0.964 84 F CB 1.695 40.853 39.000 0.263 0.000 1.258 84 F HN 0.531 nan 8.300 nan 0.000 0.484 85 A N 2.015 125.101 122.820 0.444 0.000 2.330 85 A HA 0.879 5.199 4.320 0.000 0.000 0.327 85 A C -1.053 176.748 177.584 0.362 0.000 1.155 85 A CA -0.533 51.748 52.037 0.408 0.000 0.803 85 A CB 0.631 19.869 19.000 0.397 0.000 1.208 85 A HN 0.707 nan 8.150 nan 0.000 0.477 86 I N 1.615 122.382 120.570 0.327 0.000 2.534 86 I HA 0.304 4.474 4.170 0.000 0.000 0.288 86 I C -0.821 175.459 176.117 0.270 0.000 1.077 86 I CA -0.341 61.114 61.300 0.258 0.000 1.051 86 I CB 2.262 40.383 38.000 0.202 0.000 1.234 86 I HN 0.543 nan 8.210 nan 0.000 0.425 87 E N 7.240 127.587 120.200 0.245 0.000 2.129 87 E HA 0.512 4.862 4.350 0.000 0.000 0.268 87 E C -1.053 175.642 176.600 0.158 0.000 0.900 87 E CA -0.542 56.000 56.400 0.237 0.000 0.755 87 E CB 2.212 32.056 29.700 0.241 0.000 1.117 87 E HN 0.444 nan 8.360 nan 0.000 0.410 88 L N 1.814 123.111 121.223 0.123 0.000 2.334 88 L HA 0.278 4.618 4.340 0.000 0.000 0.275 88 L C 1.877 178.751 176.870 0.007 0.000 1.036 88 L CA -0.451 54.429 54.840 0.066 0.000 0.807 88 L CB 1.319 43.419 42.059 0.068 0.000 1.231 88 L HN 0.562 nan 8.230 nan 0.000 0.438 89 E N 1.387 121.588 120.200 0.001 0.000 2.130 89 E HA -0.166 4.185 4.350 0.000 0.000 0.196 89 E C 0.115 176.664 176.600 -0.085 0.000 0.998 89 E CA 1.409 57.792 56.400 -0.028 0.000 0.806 89 E CB 0.372 30.063 29.700 -0.016 0.000 0.738 89 E HN 0.594 nan 8.360 nan 0.000 0.459 90 Q N -0.395 119.338 119.800 -0.111 0.000 2.456 90 Q HA 0.382 4.723 4.340 0.000 0.000 0.284 90 Q C -1.188 174.631 176.000 -0.302 0.000 1.061 90 Q CA -0.845 54.843 55.803 -0.191 0.000 0.799 90 Q CB 2.163 30.816 28.738 -0.142 0.000 1.445 90 Q HN 0.112 nan 8.270 nan 0.000 0.411 91 I N 2.056 122.324 120.570 -0.503 0.000 2.598 91 I HA -0.007 4.163 4.170 0.000 0.000 0.284 91 I C 0.302 176.161 176.117 -0.431 0.000 1.140 91 I CA 0.113 60.894 61.300 -0.864 0.000 1.420 91 I CB 0.088 37.426 38.000 -1.102 0.000 1.387 91 I HN 0.587 nan 8.210 nan 0.000 0.553 92 C N 5.582 124.755 119.300 -0.212 0.000 2.719 92 C HA 0.766 5.227 4.460 0.000 0.000 0.327 92 C C -2.367 172.681 174.990 0.096 0.000 1.238 92 C CA -2.216 56.796 59.018 -0.011 0.000 1.727 92 C CB 0.864 28.637 27.740 0.056 0.000 2.256 92 C HN 0.486 nan 8.230 nan 0.000 0.489 93 P HA 0.377 nan 4.420 nan 0.000 0.268 93 P C -0.258 177.101 177.300 0.099 0.000 1.208 93 P CA 0.559 63.705 63.100 0.076 0.000 0.777 93 P CB 0.388 32.114 31.700 0.043 0.000 0.875 94 T N 1.559 116.156 114.554 0.071 0.000 2.916 94 T HA 0.496 4.846 4.350 0.000 0.000 0.305 94 T C -1.811 172.851 174.700 -0.064 0.000 1.119 94 T CA -0.520 61.597 62.100 0.028 0.000 1.008 94 T CB 0.910 69.838 68.868 0.101 0.000 1.129 94 T HN 0.457 nan 8.240 nan 0.000 0.480 95 Q N 3.620 123.311 119.800 -0.180 0.000 2.443 95 Q HA 0.308 4.648 4.340 0.000 0.000 0.241 95 Q C -3.029 172.664 176.000 -0.511 0.000 0.880 95 Q CA -1.493 54.137 55.803 -0.288 0.000 0.974 95 Q CB 2.103 30.669 28.738 -0.286 0.000 1.482 95 Q HN 0.341 nan 8.270 nan 0.000 0.448 96 P HA 0.097 nan 4.420 nan 0.000 0.271 96 P C -0.724 176.236 177.300 -0.566 0.000 1.218 96 P CA 0.022 62.883 63.100 -0.400 0.000 0.780 96 P CB 0.415 31.984 31.700 -0.218 0.000 0.901 97 H N 1.458 120.355 119.070 -0.289 0.000 2.505 97 H HA 0.318 4.874 4.556 0.000 0.000 0.260 97 H C -0.616 174.645 175.328 -0.112 0.000 1.232 97 H CA 0.021 55.918 56.048 -0.251 0.000 0.991 97 H CB 0.058 29.520 29.762 -0.499 0.000 1.729 97 H HN 0.379 nan 8.280 nan 0.000 0.561 98 D N 0.150 120.541 120.400 -0.014 0.000 2.369 98 D HA -0.046 4.594 4.640 0.000 0.000 0.212 98 D C 0.984 177.272 176.300 -0.022 0.000 1.326 98 D CA -0.240 53.764 54.000 0.007 0.000 0.933 98 D CB 0.776 41.584 40.800 0.013 0.000 1.516 98 D HN 0.104 nan 8.370 nan 0.000 0.557 99 S N 2.263 117.957 115.700 -0.009 0.000 2.462 99 S HA -0.205 4.265 4.470 0.000 0.000 0.243 99 S C 1.189 175.770 174.600 -0.033 0.000 1.003 99 S CA 1.080 59.268 58.200 -0.021 0.000 0.970 99 S CB -0.030 63.165 63.200 -0.008 0.000 0.762 99 S HN 0.412 nan 8.310 nan 0.000 0.510 100 D N 1.135 121.519 120.400 -0.027 0.000 2.219 100 D HA 0.078 4.718 4.640 0.000 0.000 0.205 100 D C 0.261 176.519 176.300 -0.069 0.000 0.970 100 D CA 0.606 54.585 54.000 -0.035 0.000 0.851 100 D CB -0.138 40.655 40.800 -0.012 0.000 0.943 100 D HN 0.375 nan 8.370 nan 0.000 0.488 101 I N 1.799 122.321 120.570 -0.080 0.000 2.312 101 I HA 0.039 4.209 4.170 0.000 0.000 0.291 101 I C 0.971 177.010 176.117 -0.130 0.000 1.031 101 I CA -0.323 60.905 61.300 -0.120 0.000 1.293 101 I CB 1.156 39.086 38.000 -0.117 0.000 1.403 101 I HN -0.166 nan 8.210 nan 0.000 0.484 102 D N 5.208 125.507 120.400 -0.167 0.000 2.123 102 D HA -0.022 4.618 4.640 0.000 0.000 0.200 102 D C 0.712 176.935 176.300 -0.128 0.000 0.976 102 D CA 1.217 55.129 54.000 -0.147 0.000 0.831 102 D CB 0.514 41.205 40.800 -0.182 0.000 0.974 102 D HN 0.736 nan 8.370 nan 0.000 0.469 103 C N -1.400 117.805 119.300 -0.159 0.000 3.167 103 C HA 0.622 5.082 4.460 0.000 0.000 0.348 103 C C -1.630 173.341 174.990 -0.033 0.000 1.394 103 C CA -1.554 57.421 59.018 -0.072 0.000 1.204 103 C CB 1.094 28.837 27.740 0.004 0.000 1.467 103 C HN 0.420 nan 8.230 nan 0.000 0.446 104 C N 1.259 120.601 119.300 0.070 0.000 2.679 104 C HA 0.838 5.298 4.460 0.000 0.000 0.354 104 C C -0.140 174.917 174.990 0.111 0.000 1.067 104 C CA -0.591 58.508 59.018 0.135 0.000 1.317 104 C CB -0.312 27.409 27.740 -0.033 0.000 1.843 104 C HN 1.343 nan 8.230 nan 0.000 0.459 105 R N 0.795 121.411 120.500 0.194 0.000 2.541 105 R HA 0.829 5.169 4.340 0.000 0.000 0.254 105 R C -1.250 174.964 176.300 -0.142 0.000 1.130 105 R CA -0.376 55.758 56.100 0.056 0.000 1.152 105 R CB 0.922 31.224 30.300 0.005 0.000 1.222 105 R HN 0.632 nan 8.270 nan 0.000 0.579 106 W N -0.737 120.531 121.300 -0.053 0.000 2.647 106 W HA 0.677 5.337 4.660 0.001 0.000 0.353 106 W C -0.782 175.679 176.519 -0.096 0.000 1.080 106 W CA -0.528 56.779 57.345 -0.062 0.000 1.208 106 W CB 1.893 31.313 29.460 -0.067 0.000 1.396 106 W HN 0.247 nan 8.180 nan 0.000 0.573 107 V N 1.039 121.060 119.914 0.179 0.000 3.236 107 V HA 0.335 4.455 4.120 0.000 0.000 0.287 107 V C -0.389 175.800 176.094 0.159 0.000 1.491 107 V CA -1.150 61.186 62.300 0.061 0.000 1.037 107 V CB 2.138 33.907 31.823 -0.090 0.000 1.160 107 V HN 0.603 nan 8.190 nan 0.000 0.453 108 S N 2.182 117.953 115.700 0.117 0.000 2.632 108 S HA 0.679 5.149 4.470 0.000 0.000 0.267 108 S C 1.315 176.059 174.600 0.239 0.000 1.276 108 S CA 0.191 58.506 58.200 0.192 0.000 0.998 108 S CB 1.648 64.907 63.200 0.098 0.000 0.953 108 S HN 1.621 nan 8.310 nan 0.000 0.547 109 A N 0.976 123.999 122.820 0.338 0.000 1.859 109 A HA -0.172 4.148 4.320 0.000 0.000 0.217 109 A C 2.099 179.651 177.584 -0.053 0.000 1.198 109 A CA 2.201 54.251 52.037 0.022 0.000 0.629 109 A CB -1.479 17.574 19.000 0.089 0.000 0.830 109 A HN 0.947 nan 8.150 nan 0.000 0.446 110 E N -0.143 120.061 120.200 0.008 0.000 2.110 110 E HA -0.158 4.192 4.350 0.000 0.000 0.193 110 E C 1.903 178.479 176.600 -0.039 0.000 0.988 110 E CA 1.465 57.853 56.400 -0.020 0.000 0.804 110 E CB -0.266 29.436 29.700 0.002 0.000 0.745 110 E HN 0.715 nan 8.360 nan 0.000 0.458 111 E N -0.379 119.801 120.200 -0.032 0.000 2.209 111 E HA -0.189 4.161 4.350 0.000 0.000 0.196 111 E C 1.894 178.437 176.600 -0.094 0.000 0.993 111 E CA 0.949 57.312 56.400 -0.063 0.000 0.819 111 E CB -0.089 29.569 29.700 -0.069 0.000 0.745 111 E HN 0.408 nan 8.360 nan 0.000 0.477 112 I N 0.327 120.835 120.570 -0.104 0.000 2.277 112 I HA -0.226 3.944 4.170 0.000 0.000 0.243 112 I C 2.124 178.175 176.117 -0.109 0.000 1.094 112 I CA 0.730 61.954 61.300 -0.127 0.000 1.393 112 I CB -0.096 37.798 38.000 -0.177 0.000 1.078 112 I HN 0.096 nan 8.210 nan 0.000 0.417 113 L N 0.086 121.246 121.223 -0.105 0.000 2.141 113 L HA -0.182 4.159 4.340 0.000 0.000 0.209 113 L C 2.262 179.093 176.870 -0.066 0.000 1.094 113 L CA 0.878 55.665 54.840 -0.090 0.000 0.763 113 L CB -0.594 41.416 42.059 -0.083 0.000 0.908 113 L HN 0.280 nan 8.230 nan 0.000 0.437 114 Q N 0.275 120.041 119.800 -0.058 0.000 2.451 114 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 114 Q C 0.775 176.749 176.000 -0.043 0.000 0.947 114 Q CA 0.328 56.104 55.803 -0.044 0.000 0.937 114 Q CB -0.283 28.433 28.738 -0.037 0.000 1.025 114 Q HN 0.396 nan 8.270 nan 0.000 0.511 115 A N 1.354 124.143 122.820 -0.053 0.000 2.401 115 A HA 0.299 4.619 4.320 0.000 0.000 0.259 115 A C 0.846 178.417 177.584 -0.022 0.000 1.103 115 A CA 0.091 52.102 52.037 -0.044 0.000 0.789 115 A CB 0.321 19.282 19.000 -0.065 0.000 1.035 115 A HN 0.239 nan 8.150 nan 0.000 0.491 116 S N 1.255 116.954 115.700 -0.002 0.000 2.574 116 S HA 0.108 4.578 4.470 0.000 0.000 0.242 116 S C 0.453 175.072 174.600 0.033 0.000 0.982 116 S CA -0.178 58.027 58.200 0.008 0.000 0.977 116 S CB -0.190 63.015 63.200 0.008 0.000 0.814 116 S HN 0.664 nan 8.310 nan 0.000 0.464 117 N N 1.165 119.898 118.700 0.055 0.000 2.236 117 N HA 0.371 5.112 4.740 0.000 0.000 0.196 117 N C -0.119 175.475 175.510 0.140 0.000 1.114 117 N CA 0.034 53.159 53.050 0.125 0.000 0.859 117 N CB 0.165 38.772 38.487 0.199 0.000 0.982 117 N HN 0.501 nan 8.380 nan 0.000 0.493 118 L N 0.263 121.531 121.223 0.075 0.000 2.421 118 L HA 0.376 4.716 4.340 0.000 0.000 0.263 118 L C 1.908 178.797 176.870 0.032 0.000 1.122 118 L CA -0.503 54.375 54.840 0.064 0.000 0.804 118 L CB 1.302 43.364 42.059 0.004 0.000 1.150 118 L HN -0.122 nan 8.230 nan 0.000 0.457 119 R N 0.650 121.161 120.500 0.019 0.000 2.148 119 R HA -0.046 4.294 4.340 0.000 0.000 0.227 119 R C 0.073 176.378 176.300 0.007 0.000 1.103 119 R CA 1.018 57.125 56.100 0.011 0.000 0.983 119 R CB 0.283 30.585 30.300 0.003 0.000 0.874 119 R HN 0.843 nan 8.270 nan 0.000 0.451 120 S N -2.865 112.802 115.700 -0.056 0.000 2.578 120 S HA 0.266 4.736 4.470 0.000 0.000 0.272 120 S C -2.576 171.888 174.600 -0.227 0.000 1.145 120 S CA -1.299 56.825 58.200 -0.126 0.000 0.835 120 S CB 1.861 64.936 63.200 -0.209 0.000 1.104 120 S HN -0.185 nan 8.310 nan 0.000 0.458 121 P HA -0.042 nan 4.420 nan 0.000 0.219 121 P C 1.214 178.281 177.300 -0.389 0.000 1.144 121 P CA 0.894 63.827 63.100 -0.278 0.000 0.806 121 P CB -0.082 31.465 31.700 -0.255 0.000 0.771 122 L N -1.664 119.218 121.223 -0.568 0.000 2.156 122 L HA -0.117 4.223 4.340 0.000 0.000 0.208 122 L C 2.436 179.078 176.870 -0.380 0.000 1.095 122 L CA 1.182 55.660 54.840 -0.604 0.000 0.770 122 L CB -1.366 40.204 42.059 -0.815 0.000 0.914 122 L HN -0.170 nan 8.230 nan 0.000 0.439 123 V N 0.206 119.949 119.914 -0.285 0.000 2.226 123 V HA -0.433 3.687 4.120 0.000 0.000 0.254 123 V C 2.679 178.663 176.094 -0.182 0.000 1.065 123 V CA 2.277 64.468 62.300 -0.182 0.000 1.039 123 V CB -1.437 30.314 31.823 -0.120 0.000 0.653 123 V HN 0.538 nan 8.190 nan 0.000 0.450 124 A N -1.321 121.389 122.820 -0.183 0.000 1.929 124 A HA -0.158 4.162 4.320 0.000 0.000 0.216 124 A C 2.218 179.691 177.584 -0.185 0.000 1.176 124 A CA 1.402 53.335 52.037 -0.174 0.000 0.628 124 A CB -0.443 18.471 19.000 -0.142 0.000 0.816 124 A HN 0.540 nan 8.150 nan 0.000 0.444 125 E N 0.412 120.476 120.200 -0.226 0.000 2.085 125 E HA -0.140 4.210 4.350 0.000 0.000 0.194 125 E C 2.337 178.840 176.600 -0.163 0.000 0.994 125 E CA 1.410 57.673 56.400 -0.229 0.000 0.801 125 E CB -0.365 29.100 29.700 -0.392 0.000 0.743 125 E HN 0.559 nan 8.360 nan 0.000 0.453 126 S N 0.772 116.370 115.700 -0.171 0.000 2.374 126 S HA -0.160 4.310 4.470 0.000 0.000 0.227 126 S C 1.978 176.539 174.600 -0.064 0.000 1.037 126 S CA 0.875 59.030 58.200 -0.075 0.000 1.024 126 S CB -0.125 63.029 63.200 -0.077 0.000 0.861 126 S HN 0.193 nan 8.310 nan 0.000 0.456 127 I N 1.664 122.135 120.570 -0.166 0.000 2.179 127 I HA -0.123 4.047 4.170 0.000 0.000 0.242 127 I C 2.390 178.438 176.117 -0.115 0.000 1.088 127 I CA 1.409 62.559 61.300 -0.251 0.000 1.357 127 I CB -1.289 36.472 38.000 -0.398 0.000 1.051 127 I HN 0.268 nan 8.210 nan 0.000 0.409 128 R N -0.107 120.332 120.500 -0.102 0.000 2.127 128 R HA -0.169 4.171 4.340 0.000 0.000 0.238 128 R C 2.434 178.716 176.300 -0.030 0.000 1.134 128 R CA 1.671 57.734 56.100 -0.061 0.000 0.975 128 R CB -0.493 29.765 30.300 -0.069 0.000 0.865 128 R HN 0.384 nan 8.270 nan 0.000 0.447 129 C N -0.839 118.453 119.300 -0.015 0.000 2.457 129 C HA -0.072 4.388 4.460 0.000 0.000 0.278 129 C C 2.366 177.343 174.990 -0.022 0.000 1.309 129 C CA -0.053 58.955 59.018 -0.017 0.000 1.735 129 C CB -0.866 26.879 27.740 0.008 0.000 1.992 129 C HN 0.508 nan 8.230 nan 0.000 0.493 130 Y N 1.919 122.173 120.300 -0.077 0.000 2.200 130 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 130 Y C 2.520 178.394 175.900 -0.044 0.000 1.137 130 Y CA 1.804 59.881 58.100 -0.039 0.000 1.163 130 Y CB -0.418 38.053 38.460 0.019 0.000 0.988 130 Y HN 0.383 nan 8.280 nan 0.000 0.518 131 Q N -0.367 119.496 119.800 0.105 0.000 2.172 131 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 131 Q C 2.405 178.353 176.000 -0.086 0.000 0.964 131 Q CA 1.378 57.204 55.803 0.038 0.000 0.855 131 Q CB -0.244 28.546 28.738 0.086 0.000 0.918 131 Q HN 0.583 nan 8.270 nan 0.000 0.444 132 S N -0.183 115.461 115.700 -0.095 0.000 2.462 132 S HA -0.130 4.340 4.470 0.000 0.000 0.243 132 S C 1.731 176.232 174.600 -0.165 0.000 1.003 132 S CA 1.014 59.149 58.200 -0.108 0.000 0.970 132 S CB -0.582 62.561 63.200 -0.096 0.000 0.762 132 S HN 0.603 nan 8.310 nan 0.000 0.510 133 G N 0.994 109.643 108.800 -0.252 0.000 2.220 133 G HA2 -0.389 3.571 3.960 0.000 0.000 0.269 133 G HA3 -0.389 3.571 3.960 0.000 0.000 0.269 133 G C 0.027 174.727 174.900 -0.333 0.000 0.977 133 G CA 0.436 45.350 45.100 -0.309 0.000 0.634 133 G HN 1.143 nan 8.290 nan 0.000 0.539 134 Q N 0.518 120.124 119.800 -0.323 0.000 2.263 134 Q HA 0.457 4.797 4.340 0.000 0.000 0.289 134 Q C -0.100 175.538 176.000 -0.603 0.000 1.061 134 Q CA 0.158 55.688 55.803 -0.456 0.000 0.927 134 Q CB 0.505 29.026 28.738 -0.361 0.000 1.154 134 Q HN 0.400 nan 8.270 nan 0.000 0.378 135 R N 3.390 123.429 120.500 -0.767 0.000 2.604 135 R HA 0.415 4.756 4.340 0.000 0.000 0.281 135 R C -1.475 174.452 176.300 -0.622 0.000 1.020 135 R CA -0.718 55.028 56.100 -0.589 0.000 0.899 135 R CB 1.408 31.425 30.300 -0.473 0.000 1.205 135 R HN 0.694 nan 8.270 nan 0.000 0.450 136 Y N 0.695 121.035 120.300 0.066 0.000 2.576 136 Y HA 0.458 5.008 4.550 0.000 0.000 0.346 136 Y C -2.078 173.987 175.900 0.276 0.000 1.018 136 Y CA -2.811 55.380 58.100 0.152 0.000 1.050 136 Y CB 1.371 39.934 38.460 0.172 0.000 1.280 136 Y HN 0.358 nan 8.280 nan 0.000 0.474 137 P HA 0.108 nan 4.420 nan 0.000 0.268 137 P C 0.613 178.080 177.300 0.279 0.000 1.205 137 P CA 0.111 63.394 63.100 0.305 0.000 0.771 137 P CB 0.773 32.597 31.700 0.207 0.000 0.858 138 L N 2.346 123.701 121.223 0.220 0.000 2.079 138 L HA -0.241 4.100 4.340 0.000 0.000 0.210 138 L C 2.354 179.252 176.870 0.047 0.000 1.081 138 L CA 1.679 56.614 54.840 0.158 0.000 0.752 138 L CB -1.025 41.111 42.059 0.128 0.000 0.896 138 L HN 0.540 nan 8.230 nan 0.000 0.433 139 E N 1.417 121.648 120.200 0.052 0.000 2.233 139 E HA -0.336 4.014 4.350 0.000 0.000 0.199 139 E C 2.066 178.663 176.600 -0.006 0.000 1.004 139 E CA 1.985 58.398 56.400 0.021 0.000 0.819 139 E CB -0.611 29.114 29.700 0.041 0.000 0.738 139 E HN 0.739 nan 8.360 nan 0.000 0.478 140 M N 1.017 120.618 119.600 0.001 0.000 2.549 140 M HA 0.047 4.527 4.480 0.000 0.000 0.260 140 M C 1.687 177.918 176.300 -0.116 0.000 1.076 140 M CA 1.383 56.664 55.300 -0.031 0.000 1.090 140 M CB -0.409 32.203 32.600 0.021 0.000 1.418 140 M HN 0.242 nan 8.290 nan 0.000 0.486 141 I N -1.884 118.561 120.570 -0.208 0.000 3.491 141 I HA 0.602 4.773 4.170 0.000 0.000 0.332 141 I C 0.444 176.448 176.117 -0.188 0.000 1.565 141 I CA -0.922 60.231 61.300 -0.245 0.000 1.050 141 I CB -0.216 37.496 38.000 -0.480 0.000 1.348 141 I HN 0.048 nan 8.210 nan 0.000 0.506 142 G N 1.614 110.343 108.800 -0.118 0.000 2.572 142 G HA2 0.266 4.226 3.960 0.000 0.000 0.261 142 G HA3 0.266 4.226 3.960 0.000 0.000 0.261 142 G C -0.390 174.456 174.900 -0.090 0.000 1.197 142 G CA -0.313 44.725 45.100 -0.104 0.000 0.870 142 G HN 0.538 nan 8.290 nan 0.000 0.548 143 D N -1.353 118.957 120.400 -0.150 0.000 2.344 143 D HA 0.371 5.012 4.640 0.000 0.000 0.244 143 D C -1.086 175.288 176.300 0.123 0.000 1.134 143 D CA -0.234 53.691 54.000 -0.125 0.000 0.930 143 D CB 1.904 42.401 40.800 -0.505 0.000 1.175 143 D HN 0.117 nan 8.370 nan 0.000 0.437 144 F N 0.509 120.495 119.950 0.061 0.000 2.561 144 F HA 0.220 4.747 4.527 0.000 0.000 0.313 144 F C -0.459 175.409 175.800 0.114 0.000 1.126 144 F CA -0.868 57.172 58.000 0.068 0.000 0.918 144 F CB 1.043 40.064 39.000 0.036 0.000 1.199 144 F HN 0.263 nan 8.300 nan 0.000 0.444 145 N N 3.544 121.863 118.700 -0.636 0.000 2.716 145 N HA -0.298 4.442 4.740 0.000 0.000 0.250 145 N C -0.841 174.577 175.510 -0.154 0.000 1.033 145 N CA 0.965 53.739 53.050 -0.460 0.000 0.727 145 N CB -0.964 37.192 38.487 -0.551 0.000 0.950 145 N HN 0.741 nan 8.380 nan 0.000 0.541 146 W N 1.852 123.000 121.300 -0.252 0.000 2.381 146 W HA 0.103 4.763 4.660 0.000 0.000 0.321 146 W C -1.181 175.148 176.519 -0.317 0.000 1.407 146 W CA -1.212 55.988 57.345 -0.242 0.000 1.274 146 W CB 0.649 30.021 29.460 -0.146 0.000 1.310 146 W HN 0.165 nan 8.180 nan 0.000 0.551 147 P HA -0.062 nan 4.420 nan 0.000 0.233 147 P C -0.431 176.367 177.300 -0.838 0.000 1.167 147 P CA 0.970 63.498 63.100 -0.954 0.000 0.770 147 P CB 0.060 31.032 31.700 -1.214 0.000 0.837 148 F N 0.050 119.664 119.950 -0.560 0.000 2.538 148 F HA 0.367 4.894 4.527 0.000 0.000 0.325 148 F C 1.337 177.183 175.800 0.076 0.000 1.066 148 F CA -1.280 56.602 58.000 -0.196 0.000 0.946 148 F CB 1.023 39.934 39.000 -0.150 0.000 1.199 148 F HN -0.344 nan 8.300 nan 0.000 0.473 149 T N -0.283 114.427 114.554 0.260 0.000 2.899 149 T HA 0.493 4.843 4.350 0.000 0.000 0.295 149 T C -0.726 174.109 174.700 0.225 0.000 1.033 149 T CA -0.726 61.491 62.100 0.194 0.000 1.084 149 T CB 0.830 69.760 68.868 0.102 0.000 0.979 149 T HN 0.666 nan 8.240 nan 0.000 0.532 150 K N 1.053 121.548 120.400 0.158 0.000 2.422 150 K HA 0.594 4.915 4.320 0.000 0.000 0.251 150 K C 0.075 176.702 176.600 0.045 0.000 0.933 150 K CA -1.109 55.240 56.287 0.103 0.000 0.798 150 K CB 2.082 34.623 32.500 0.068 0.000 1.238 150 K HN 0.818 nan 8.250 nan 0.000 0.428 151 G N 1.441 110.251 108.800 0.018 0.000 2.354 151 G HA2 0.413 4.374 3.960 0.000 0.000 0.266 151 G HA3 0.413 4.374 3.960 0.000 0.000 0.266 151 G C -0.436 174.460 174.900 -0.007 0.000 1.242 151 G CA -0.118 44.982 45.100 0.000 0.000 0.923 151 G HN 0.260 nan 8.290 nan 0.000 0.476 152 V N 0.000 119.912 119.914 -0.003 0.000 2.409 152 V HA 0.000 4.120 4.120 0.000 0.000 0.244 152 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 152 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556