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 2fyg_1_A DATA FIRST_RESID 5 DATA SEQUENCE HHHHHNSTVL SFCAFAVDPA KAYKDYLASG GQPITNCVKM LCTHTGTGQA DATA SEQUENCE ITVTPEANMD QESFGGASCC LYCRCHIDHP NPKGFCDLKG KYVQIPTTCA DATA SEQUENCE NDPVGFTLRN TVCTVCGMWK GYGCSCDQ 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.365 175.328 0.061 0.000 0.993 5 H CA 0.000 56.084 56.048 0.061 0.000 1.023 5 H CB 0.000 29.817 29.762 0.092 0.000 1.292 6 H N 3.930 123.085 119.070 0.143 0.000 2.281 6 H HA -0.145 4.418 4.556 0.011 0.000 0.297 6 H C 0.289 175.537 175.328 -0.133 0.000 0.833 6 H CA 1.051 56.969 56.048 -0.217 0.000 0.978 6 H CB -1.141 28.443 29.762 -0.297 0.000 1.566 6 H HN 0.543 nan 8.280 nan 0.000 0.293 7 H N 0.981 120.027 119.070 -0.040 0.000 3.174 7 H HA -0.021 4.542 4.556 0.011 0.000 0.323 7 H C 0.286 175.688 175.328 0.123 0.000 1.022 7 H CA 0.926 56.964 56.048 -0.017 0.000 1.322 7 H CB 0.484 30.147 29.762 -0.165 0.000 1.229 7 H HN 0.779 nan 8.280 nan 0.000 0.597 8 H N 0.773 119.926 119.070 0.137 0.000 2.895 8 H HA 0.397 4.960 4.556 0.011 0.000 0.373 8 H C -1.519 173.948 175.328 0.231 0.000 1.174 8 H CA -0.669 55.474 56.048 0.159 0.000 1.144 8 H CB 1.682 31.526 29.762 0.138 0.000 1.793 8 H HN 0.797 nan 8.280 nan 0.000 0.551 9 H N 3.793 122.481 119.070 -0.637 0.000 3.108 9 H HA 0.165 4.729 4.556 0.013 0.000 0.329 9 H C 0.330 175.395 175.328 -0.438 0.000 0.978 9 H CA -0.468 55.369 56.048 -0.352 0.000 1.413 9 H CB 1.275 30.908 29.762 -0.215 0.000 1.670 9 H HN 0.768 nan 8.280 nan 0.000 0.512 10 N N 1.479 120.082 118.700 -0.161 0.000 2.104 10 N HA -0.175 4.572 4.740 0.011 0.000 0.190 10 N C 1.810 177.211 175.510 -0.182 0.000 1.024 10 N CA 1.742 54.727 53.050 -0.107 0.000 0.853 10 N CB 0.287 38.751 38.487 -0.039 0.000 1.008 10 N HN 0.600 nan 8.380 nan 0.000 0.424 11 S N -0.599 114.915 115.700 -0.311 0.000 2.419 11 S HA -0.074 4.403 4.470 0.011 0.000 0.233 11 S C 1.937 176.424 174.600 -0.189 0.000 1.016 11 S CA 1.328 59.364 58.200 -0.275 0.000 0.974 11 S CB -0.569 62.418 63.200 -0.354 0.000 0.786 11 S HN 0.197 nan 8.310 nan 0.000 0.492 12 T N 2.423 116.865 114.554 -0.188 0.000 2.708 12 T HA -0.032 4.325 4.350 0.011 0.000 0.266 12 T C 1.908 176.586 174.700 -0.035 0.000 1.037 12 T CA 1.555 63.644 62.100 -0.019 0.000 1.146 12 T CB -0.578 68.321 68.868 0.053 0.000 0.865 12 T HN 0.320 nan 8.240 nan 0.000 0.435 13 V N 1.479 121.320 119.914 -0.122 0.000 2.307 13 V HA -0.096 4.031 4.120 0.011 0.000 0.245 13 V C 2.503 178.542 176.094 -0.092 0.000 1.045 13 V CA 1.456 63.646 62.300 -0.184 0.000 1.024 13 V CB -0.724 30.974 31.823 -0.207 0.000 0.651 13 V HN 0.413 nan 8.190 nan 0.000 0.449 14 L N 0.005 121.160 121.223 -0.113 0.000 2.083 14 L HA -0.166 4.181 4.340 0.011 0.000 0.209 14 L C 2.743 179.550 176.870 -0.105 0.000 1.083 14 L CA 1.779 56.535 54.840 -0.139 0.000 0.752 14 L CB -0.652 41.318 42.059 -0.148 0.000 0.899 14 L HN 0.401 nan 8.230 nan 0.000 0.433 15 S N -0.100 115.585 115.700 -0.025 0.000 2.348 15 S HA -0.249 4.228 4.470 0.011 0.000 0.221 15 S C 2.023 176.718 174.600 0.160 0.000 1.033 15 S CA 1.331 59.576 58.200 0.074 0.000 1.010 15 S CB -0.404 62.911 63.200 0.192 0.000 0.891 15 S HN 0.387 nan 8.310 nan 0.000 0.442 16 F N 1.776 121.733 119.950 0.013 0.000 2.091 16 F HA -0.192 4.342 4.527 0.013 0.000 0.299 16 F C 2.492 178.289 175.800 -0.005 0.000 1.103 16 F CA 1.903 59.915 58.000 0.020 0.000 1.228 16 F CB -0.843 38.130 39.000 -0.046 0.000 0.984 16 F HN 0.343 nan 8.300 nan 0.000 0.477 17 C N 0.143 119.448 119.300 0.008 0.000 2.466 17 C HA 0.026 4.493 4.460 0.011 0.000 0.278 17 C C 3.143 178.010 174.990 -0.204 0.000 1.288 17 C CA 0.845 59.796 59.018 -0.113 0.000 1.722 17 C CB -1.762 25.925 27.740 -0.088 0.000 2.017 17 C HN 0.639 nan 8.230 nan 0.000 0.488 18 A N 0.302 122.957 122.820 -0.274 0.000 1.908 18 A HA -0.159 4.168 4.320 0.011 0.000 0.218 18 A C 1.607 178.922 177.584 -0.448 0.000 1.181 18 A CA 1.731 53.509 52.037 -0.431 0.000 0.627 18 A CB -0.727 17.876 19.000 -0.661 0.000 0.818 18 A HN 0.568 nan 8.150 nan 0.000 0.445 19 F N -0.152 119.732 119.950 -0.110 0.000 2.765 19 F HA 0.449 4.983 4.527 0.012 0.000 0.302 19 F C 1.416 177.120 175.800 -0.159 0.000 1.111 19 F CA -0.362 57.572 58.000 -0.110 0.000 1.359 19 F CB -0.445 38.502 39.000 -0.087 0.000 1.097 19 F HN 0.189 nan 8.300 nan 0.000 0.577 20 A N 0.449 123.204 122.820 -0.108 0.000 2.407 20 A HA 0.363 4.690 4.320 0.011 0.000 0.248 20 A C 1.582 179.124 177.584 -0.070 0.000 1.082 20 A CA 0.147 52.083 52.037 -0.168 0.000 0.785 20 A CB 0.368 19.207 19.000 -0.268 0.000 1.020 20 A HN 0.249 nan 8.150 nan 0.000 0.489 21 V N -0.940 118.944 119.914 -0.050 0.000 2.626 21 V HA -0.005 4.122 4.120 0.011 0.000 0.252 21 V C 0.557 176.647 176.094 -0.005 0.000 1.067 21 V CA 2.022 64.313 62.300 -0.015 0.000 1.081 21 V CB -0.509 31.310 31.823 -0.007 0.000 0.686 21 V HN 0.752 nan 8.190 nan 0.000 0.468 22 D N 0.986 121.378 120.400 -0.012 0.000 2.438 22 D HA 0.339 4.986 4.640 0.011 0.000 0.257 22 D C -1.810 174.496 176.300 0.010 0.000 1.148 22 D CA -2.176 51.834 54.000 0.017 0.000 0.902 22 D CB 1.938 42.753 40.800 0.026 0.000 1.062 22 D HN 0.172 nan 8.370 nan 0.000 0.518 23 P HA -0.084 nan 4.420 nan 0.000 0.217 23 P C 1.190 178.485 177.300 -0.008 0.000 1.150 23 P CA 0.736 63.811 63.100 -0.042 0.000 0.832 23 P CB 0.336 31.977 31.700 -0.099 0.000 0.787 24 A N 0.714 123.552 122.820 0.030 0.000 1.877 24 A HA -0.202 4.125 4.320 0.011 0.000 0.216 24 A C 2.405 180.050 177.584 0.102 0.000 1.186 24 A CA 1.997 54.071 52.037 0.062 0.000 0.620 24 A CB -1.243 17.825 19.000 0.113 0.000 0.822 24 A HN 0.146 nan 8.150 nan 0.000 0.443 25 K N -0.383 120.067 120.400 0.083 0.000 2.097 25 K HA -0.054 4.272 4.320 0.011 0.000 0.205 25 K C 2.171 178.840 176.600 0.115 0.000 1.050 25 K CA 1.099 57.434 56.287 0.081 0.000 0.938 25 K CB -0.328 32.208 32.500 0.060 0.000 0.718 25 K HN 0.360 nan 8.250 nan 0.000 0.442 26 A N 0.564 123.457 122.820 0.123 0.000 1.883 26 A HA -0.229 4.098 4.320 0.011 0.000 0.217 26 A C 2.086 179.869 177.584 0.332 0.000 1.186 26 A CA 1.619 53.782 52.037 0.211 0.000 0.624 26 A CB -0.959 18.082 19.000 0.067 0.000 0.822 26 A HN 0.570 nan 8.150 nan 0.000 0.444 27 Y N 0.614 120.986 120.300 0.120 0.000 2.200 27 Y HA -0.150 4.408 4.550 0.013 0.000 0.290 27 Y C 2.372 178.369 175.900 0.162 0.000 1.137 27 Y CA 2.032 60.218 58.100 0.142 0.000 1.163 27 Y CB -0.377 38.099 38.460 0.027 0.000 0.988 27 Y HN 0.385 nan 8.280 nan 0.000 0.518 28 K N -0.049 120.375 120.400 0.040 0.000 2.032 28 K HA -0.204 4.123 4.320 0.011 0.000 0.209 28 K C 1.590 178.158 176.600 -0.053 0.000 1.048 28 K CA 2.137 58.383 56.287 -0.069 0.000 0.927 28 K CB -0.286 32.215 32.500 0.001 0.000 0.712 28 K HN 0.235 nan 8.250 nan 0.000 0.441 29 D N -0.372 120.053 120.400 0.042 0.000 2.144 29 D HA -0.167 4.480 4.640 0.011 0.000 0.200 29 D C 1.702 178.029 176.300 0.045 0.000 0.978 29 D CA 0.922 54.951 54.000 0.049 0.000 0.833 29 D CB -0.354 40.507 40.800 0.101 0.000 0.961 29 D HN 0.340 nan 8.370 nan 0.000 0.470 30 Y N 1.547 121.832 120.300 -0.026 0.000 2.145 30 Y HA -0.161 4.397 4.550 0.012 0.000 0.286 30 Y C 2.108 177.920 175.900 -0.147 0.000 1.145 30 Y CA 1.348 59.409 58.100 -0.065 0.000 1.148 30 Y CB -0.445 38.023 38.460 0.013 0.000 0.981 30 Y HN -0.103 nan 8.280 nan 0.000 0.507 31 L N 0.006 121.015 121.223 -0.357 0.000 2.046 31 L HA -0.221 4.125 4.340 0.011 0.000 0.208 31 L C 2.821 179.505 176.870 -0.310 0.000 1.077 31 L CA 1.225 55.801 54.840 -0.440 0.000 0.747 31 L CB -1.079 40.722 42.059 -0.430 0.000 0.896 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 A N 0.033 122.727 122.820 -0.210 0.000 1.978 32 A HA -0.206 4.121 4.320 0.011 0.000 0.220 32 A C 2.422 179.916 177.584 -0.150 0.000 1.170 32 A CA 1.858 53.808 52.037 -0.145 0.000 0.636 32 A CB -0.615 18.331 19.000 -0.090 0.000 0.810 32 A HN 0.530 nan 8.150 nan 0.000 0.448 33 S N -1.815 113.774 115.700 -0.185 0.000 2.607 33 S HA 0.352 4.829 4.470 0.011 0.000 0.224 33 S C 1.334 175.803 174.600 -0.219 0.000 0.969 33 S CA 1.097 59.194 58.200 -0.173 0.000 0.927 33 S CB -0.384 62.728 63.200 -0.147 0.000 0.772 33 S HN 1.946 nan 8.310 nan 0.000 0.533 34 G N 0.018 108.652 108.800 -0.276 0.000 2.144 34 G HA2 -0.078 3.889 3.960 0.011 0.000 0.218 34 G HA3 -0.078 3.889 3.960 0.011 0.000 0.218 34 G C 0.387 175.054 174.900 -0.388 0.000 0.988 34 G CA -0.282 44.657 45.100 -0.268 0.000 0.659 34 G HN 1.064 nan 8.290 nan 0.000 0.522 35 G N -0.395 107.980 108.800 -0.710 0.000 2.544 35 G HA2 0.467 4.434 3.960 0.011 0.000 0.242 35 G HA3 0.467 4.434 3.960 0.011 0.000 0.242 35 G C 0.253 174.811 174.900 -0.570 0.000 1.247 35 G CA -0.142 44.300 45.100 -1.096 0.000 0.840 35 G HN 0.536 nan 8.290 nan 0.000 0.578 36 Q N 1.733 121.368 119.800 -0.275 0.000 2.297 36 Q HA 0.144 4.491 4.340 0.011 0.000 0.267 36 Q C -2.019 174.080 176.000 0.164 0.000 1.006 36 Q CA -1.206 54.512 55.803 -0.142 0.000 0.896 36 Q CB 0.822 29.303 28.738 -0.427 0.000 1.186 36 Q HN 0.327 nan 8.270 nan 0.000 0.392 37 P HA -0.072 nan 4.420 nan 0.000 0.269 37 P C -0.392 177.078 177.300 0.283 0.000 1.217 37 P CA 0.111 63.373 63.100 0.271 0.000 0.783 37 P CB 0.508 32.292 31.700 0.141 0.000 0.898 38 I N 1.000 121.746 120.570 0.293 0.000 2.683 38 I HA 0.015 4.192 4.170 0.011 0.000 0.286 38 I C 1.379 177.532 176.117 0.060 0.000 1.175 38 I CA 0.672 62.036 61.300 0.107 0.000 1.429 38 I CB 0.051 37.994 38.000 -0.095 0.000 1.371 38 I HN 0.453 nan 8.210 nan 0.000 0.569 39 T N 1.026 115.618 114.554 0.063 0.000 2.844 39 T HA 0.398 4.755 4.350 0.011 0.000 0.274 39 T C 0.415 175.132 174.700 0.028 0.000 0.991 39 T CA -0.734 61.397 62.100 0.052 0.000 0.983 39 T CB 1.141 70.061 68.868 0.086 0.000 1.310 39 T HN 0.748 nan 8.240 nan 0.000 0.596 40 N N -1.464 117.267 118.700 0.051 0.000 2.800 40 N HA -0.162 4.584 4.740 0.011 0.000 0.250 40 N C -0.353 175.190 175.510 0.055 0.000 1.078 40 N CA 0.237 53.321 53.050 0.057 0.000 0.804 40 N CB -2.140 36.373 38.487 0.042 0.000 1.135 40 N HN 0.675 nan 8.380 nan 0.000 0.565 41 C N 0.674 119.990 119.300 0.028 0.000 2.679 41 C HA 0.192 4.659 4.460 0.011 0.000 0.417 41 C C 1.443 176.588 174.990 0.258 0.000 1.302 41 C CA -0.538 58.496 59.018 0.026 0.000 1.973 41 C CB 0.214 27.786 27.740 -0.281 0.000 2.715 41 C HN 0.119 nan 8.230 nan 0.000 0.628 42 V N 4.117 124.209 119.914 0.296 0.000 2.353 42 V HA 0.192 4.319 4.120 0.011 0.000 0.264 42 V C 0.440 176.730 176.094 0.326 0.000 1.049 42 V CA 0.042 62.501 62.300 0.265 0.000 0.896 42 V CB 0.237 32.160 31.823 0.166 0.000 1.025 42 V HN 0.768 nan 8.190 nan 0.000 0.475 43 K N 5.576 126.076 120.400 0.168 0.000 2.234 43 K HA 0.452 4.779 4.320 0.011 0.000 0.282 43 K C -0.293 176.234 176.600 -0.122 0.000 1.039 43 K CA -0.694 55.475 56.287 -0.196 0.000 0.928 43 K CB 0.685 33.033 32.500 -0.254 0.000 1.039 43 K HN 0.460 nan 8.250 nan 0.000 0.470 44 M N 4.103 123.594 119.600 -0.182 0.000 2.314 44 M HA 0.182 4.669 4.480 0.011 0.000 0.342 44 M C -0.285 175.935 176.300 -0.134 0.000 1.171 44 M CA -1.086 54.143 55.300 -0.118 0.000 1.098 44 M CB 0.744 33.263 32.600 -0.135 0.000 1.559 44 M HN 0.528 nan 8.290 nan 0.000 0.459 45 L N 4.332 125.495 121.223 -0.099 0.000 2.418 45 L HA 0.338 4.685 4.340 0.011 0.000 0.274 45 L C -0.444 176.345 176.870 -0.134 0.000 1.135 45 L CA 0.207 54.997 54.840 -0.083 0.000 0.870 45 L CB -0.089 41.936 42.059 -0.056 0.000 1.154 45 L HN 0.928 nan 8.230 nan 0.000 0.462 46 C N 1.202 120.410 119.300 -0.153 0.000 3.318 46 C HA 0.574 5.040 4.460 0.011 0.000 0.322 46 C C 1.514 176.404 174.990 -0.166 0.000 1.398 46 C CA 0.000 58.883 59.018 -0.224 0.000 1.339 46 C CB 1.136 28.662 27.740 -0.357 0.000 1.668 46 C HN 0.892 nan 8.230 nan 0.000 0.462 47 T N -2.591 111.882 114.554 -0.134 0.000 2.995 47 T HA 0.017 4.373 4.350 0.011 0.000 0.269 47 T C 0.832 175.571 174.700 0.065 0.000 1.091 47 T CA 1.723 63.810 62.100 -0.021 0.000 1.128 47 T CB -0.702 68.149 68.868 -0.029 0.000 0.891 47 T HN 1.089 nan 8.240 nan 0.000 0.492 48 H N 1.126 120.175 119.070 -0.035 0.000 2.899 48 H HA -0.131 4.432 4.556 0.012 0.000 0.282 48 H C 0.420 175.741 175.328 -0.012 0.000 1.198 48 H CA 1.248 57.282 56.048 -0.024 0.000 1.140 48 H CB -2.449 27.298 29.762 -0.025 0.000 1.317 48 H HN 0.752 nan 8.280 nan 0.000 0.375 49 T N -2.527 112.045 114.554 0.030 0.000 3.296 49 T HA 0.468 4.825 4.350 0.011 0.000 0.285 49 T C 1.128 175.831 174.700 0.005 0.000 1.014 49 T CA 0.125 62.241 62.100 0.026 0.000 0.920 49 T CB 0.902 69.782 68.868 0.020 0.000 1.143 49 T HN 0.489 nan 8.240 nan 0.000 0.522 50 G N 1.340 110.135 108.800 -0.009 0.000 2.535 50 G HA2 0.392 4.359 3.960 0.011 0.000 0.282 50 G HA3 0.392 4.359 3.960 0.011 0.000 0.282 50 G C 1.198 176.103 174.900 0.009 0.000 1.350 50 G CA 0.086 45.177 45.100 -0.014 0.000 1.039 50 G HN 0.325 nan 8.290 nan 0.000 0.509 51 T N -3.677 110.883 114.554 0.009 0.000 2.962 51 T HA 0.206 4.563 4.350 0.011 0.000 0.270 51 T C 1.991 176.712 174.700 0.036 0.000 1.088 51 T CA 1.346 63.457 62.100 0.019 0.000 1.127 51 T CB -0.291 68.585 68.868 0.013 0.000 0.883 51 T HN 2.164 nan 8.240 nan 0.000 0.493 52 G N 0.893 109.720 108.800 0.045 0.000 2.162 52 G HA2 -0.274 3.693 3.960 0.011 0.000 0.260 52 G HA3 -0.274 3.693 3.960 0.011 0.000 0.260 52 G C -0.067 174.880 174.900 0.078 0.000 0.976 52 G CA 0.232 45.379 45.100 0.078 0.000 0.655 52 G HN 0.719 nan 8.290 nan 0.000 0.533 53 Q N -0.436 119.384 119.800 0.032 0.000 2.432 53 Q HA 0.524 4.871 4.340 0.011 0.000 0.264 53 Q C 1.836 177.800 176.000 -0.059 0.000 1.035 53 Q CA 0.227 56.017 55.803 -0.022 0.000 0.908 53 Q CB 0.722 29.441 28.738 -0.032 0.000 1.280 53 Q HN 0.585 nan 8.270 nan 0.000 0.455 54 A N 3.156 125.819 122.820 -0.262 0.000 1.855 54 A HA -0.028 4.299 4.320 0.011 0.000 0.215 54 A C 0.718 178.198 177.584 -0.174 0.000 1.191 54 A CA 1.149 52.875 52.037 -0.519 0.000 0.613 54 A CB 0.115 18.178 19.000 -1.562 0.000 0.829 54 A HN 0.669 nan 8.150 nan 0.000 0.442 55 I N 0.445 120.914 120.570 -0.167 0.000 2.468 55 I HA 0.379 4.556 4.170 0.011 0.000 0.285 55 I C -0.552 175.563 176.117 -0.004 0.000 1.039 55 I CA -0.329 60.947 61.300 -0.039 0.000 1.074 55 I CB 2.350 40.312 38.000 -0.064 0.000 1.228 55 I HN 0.278 nan 8.210 nan 0.000 0.436 56 T N 1.175 115.767 114.554 0.063 0.000 2.865 56 T HA 0.415 4.772 4.350 0.011 0.000 0.294 56 T C 0.584 175.371 174.700 0.144 0.000 1.119 56 T CA -0.709 61.438 62.100 0.079 0.000 1.007 56 T CB 2.143 71.053 68.868 0.072 0.000 1.225 56 T HN 0.080 nan 8.240 nan 0.000 0.515 57 V N 0.872 120.859 119.914 0.122 0.000 2.548 57 V HA 0.122 4.248 4.120 0.011 0.000 0.249 57 V C 1.564 177.817 176.094 0.265 0.000 1.055 57 V CA 1.848 64.243 62.300 0.158 0.000 1.065 57 V CB -0.809 31.067 31.823 0.088 0.000 0.681 57 V HN 1.193 nan 8.190 nan 0.000 0.462 58 T N -3.438 111.204 114.554 0.147 0.000 2.901 58 T HA 0.533 4.890 4.350 0.011 0.000 0.293 58 T C -3.171 171.472 174.700 -0.095 0.000 1.084 58 T CA -2.355 59.714 62.100 -0.051 0.000 1.008 58 T CB 2.039 70.848 68.868 -0.098 0.000 1.170 58 T HN -0.134 nan 8.240 nan 0.000 0.509 59 P HA 0.231 nan 4.420 nan 0.000 0.264 59 P C -0.013 177.223 177.300 -0.108 0.000 1.193 59 P CA 0.125 63.113 63.100 -0.188 0.000 0.763 59 P CB 0.275 31.792 31.700 -0.304 0.000 0.810 60 E N 1.211 121.382 120.200 -0.048 0.000 2.968 60 E HA 0.190 4.547 4.350 0.011 0.000 0.202 60 E C 0.040 176.623 176.600 -0.029 0.000 0.979 60 E CA -0.420 55.960 56.400 -0.034 0.000 1.192 60 E CB 0.644 30.345 29.700 0.003 0.000 1.059 60 E HN 0.416 nan 8.360 nan 0.000 0.470 61 A N 2.311 125.082 122.820 -0.081 0.000 2.565 61 A HA 0.113 4.440 4.320 0.011 0.000 0.237 61 A C 0.742 178.320 177.584 -0.010 0.000 1.053 61 A CA -0.092 51.913 52.037 -0.052 0.000 0.755 61 A CB -0.099 18.797 19.000 -0.174 0.000 0.980 61 A HN 0.301 nan 8.150 nan 0.000 0.506 62 N N 1.692 120.433 118.700 0.069 0.000 2.443 62 N HA 0.273 5.020 4.740 0.011 0.000 0.294 62 N C 1.107 176.709 175.510 0.153 0.000 1.289 62 N CA 0.116 53.221 53.050 0.090 0.000 0.966 62 N CB -0.167 38.368 38.487 0.080 0.000 1.122 62 N HN 0.672 nan 8.380 nan 0.000 0.569 63 M N -3.030 116.638 119.600 0.112 0.000 2.358 63 M HA 0.067 4.554 4.480 0.011 0.000 0.264 63 M C -0.485 175.850 176.300 0.059 0.000 1.064 63 M CA 1.630 56.980 55.300 0.083 0.000 1.093 63 M CB -0.229 32.398 32.600 0.044 0.000 1.401 63 M HN 0.251 nan 8.290 nan 0.000 0.440 64 D N 1.057 121.505 120.400 0.080 0.000 2.424 64 D HA 0.251 4.898 4.640 0.011 0.000 0.220 64 D C -0.119 176.225 176.300 0.074 0.000 1.150 64 D CA 0.167 54.206 54.000 0.064 0.000 0.831 64 D CB 0.498 41.342 40.800 0.073 0.000 0.981 64 D HN 0.583 nan 8.370 nan 0.000 0.500 65 Q N -0.087 119.781 119.800 0.114 0.000 2.544 65 Q HA 0.406 4.753 4.340 0.011 0.000 0.291 65 Q C -0.534 175.563 176.000 0.161 0.000 1.068 65 Q CA -0.880 54.987 55.803 0.107 0.000 0.785 65 Q CB 2.523 31.328 28.738 0.112 0.000 1.481 65 Q HN -0.129 nan 8.270 nan 0.000 0.430 66 E N 0.421 120.677 120.200 0.095 0.000 2.244 66 E HA 0.513 4.870 4.350 0.011 0.000 0.266 66 E C -1.135 175.404 176.600 -0.101 0.000 0.914 66 E CA -0.540 55.855 56.400 -0.007 0.000 0.794 66 E CB 2.283 31.884 29.700 -0.165 0.000 1.210 66 E HN 0.369 nan 8.360 nan 0.000 0.414 67 S N 1.317 116.858 115.700 -0.266 0.000 2.475 67 S HA 0.647 5.124 4.470 0.011 0.000 0.298 67 S C -0.859 173.586 174.600 -0.259 0.000 1.119 67 S CA -0.544 57.583 58.200 -0.123 0.000 1.085 67 S CB 0.336 63.468 63.200 -0.114 0.000 1.028 67 S HN 0.266 nan 8.310 nan 0.000 0.489 68 F N 0.444 120.471 119.950 0.127 0.000 2.593 68 F HA 0.582 5.116 4.527 0.011 0.000 0.320 68 F C 1.002 176.914 175.800 0.186 0.000 1.060 68 F CA -0.944 57.134 58.000 0.130 0.000 0.940 68 F CB 1.148 40.193 39.000 0.075 0.000 1.268 68 F HN 0.640 nan 8.300 nan 0.000 0.475 69 G N 0.517 109.534 108.800 0.362 0.000 2.340 69 G HA2 0.338 4.305 3.960 0.011 0.000 0.245 69 G HA3 0.338 4.305 3.960 0.011 0.000 0.245 69 G C 0.891 175.810 174.900 0.031 0.000 1.294 69 G CA 0.058 45.233 45.100 0.126 0.000 0.896 69 G HN 0.970 nan 8.290 nan 0.000 0.522 70 G N 2.279 110.998 108.800 -0.136 0.000 2.459 70 G HA2 -0.037 3.930 3.960 0.011 0.000 0.217 70 G HA3 -0.037 3.930 3.960 0.011 0.000 0.217 70 G C 2.028 176.897 174.900 -0.052 0.000 1.183 70 G CA 1.537 46.595 45.100 -0.071 0.000 0.776 70 G HN 0.990 nan 8.290 nan 0.000 0.552 71 A N 1.135 123.906 122.820 -0.082 0.000 1.978 71 A HA -0.044 4.283 4.320 0.011 0.000 0.220 71 A C 2.681 180.228 177.584 -0.061 0.000 1.170 71 A CA 2.557 54.557 52.037 -0.062 0.000 0.636 71 A CB -0.679 18.282 19.000 -0.066 0.000 0.810 71 A HN 0.837 nan 8.150 nan 0.000 0.448 72 S N -1.810 113.865 115.700 -0.041 0.000 2.481 72 S HA -0.091 4.386 4.470 0.011 0.000 0.231 72 S C 1.289 175.835 174.600 -0.089 0.000 0.996 72 S CA 1.088 59.261 58.200 -0.046 0.000 0.942 72 S CB -0.896 62.313 63.200 0.016 0.000 0.768 72 S HN 0.529 nan 8.310 nan 0.000 0.520 73 C N 1.107 120.359 119.300 -0.080 0.000 2.780 73 C HA 0.516 4.983 4.460 0.011 0.000 0.287 73 C C 0.969 175.910 174.990 -0.083 0.000 1.288 73 C CA -1.177 57.773 59.018 -0.113 0.000 1.713 73 C CB -1.804 25.884 27.740 -0.087 0.000 1.955 73 C HN 0.731 nan 8.230 nan 0.000 0.613 74 C N 1.382 120.630 119.300 -0.086 0.000 2.281 74 C HA 0.496 4.963 4.460 0.011 0.000 0.325 74 C C 1.606 176.473 174.990 -0.205 0.000 1.282 74 C CA -0.596 58.383 59.018 -0.064 0.000 1.640 74 C CB -0.823 26.938 27.740 0.036 0.000 2.288 74 C HN 0.646 nan 8.230 nan 0.000 0.507 75 L N 5.807 126.818 121.223 -0.353 0.000 2.042 75 L HA -0.035 4.312 4.340 0.011 0.000 0.210 75 L C 1.614 178.103 176.870 -0.636 0.000 1.076 75 L CA 2.300 56.787 54.840 -0.588 0.000 0.749 75 L CB -0.716 40.879 42.059 -0.774 0.000 0.893 75 L HN 0.881 nan 8.230 nan 0.000 0.432 76 Y N -1.908 118.204 120.300 -0.313 0.000 2.220 76 Y HA -0.179 4.380 4.550 0.014 0.000 0.291 76 Y C 2.725 178.357 175.900 -0.446 0.000 1.129 76 Y CA 1.304 59.113 58.100 -0.484 0.000 1.161 76 Y CB -1.416 36.504 38.460 -0.901 0.000 0.997 76 Y HN 0.215 nan 8.280 nan 0.000 0.522 77 C N 0.059 119.254 119.300 -0.176 0.000 2.432 77 C HA -0.146 4.321 4.460 0.011 0.000 0.277 77 C C 2.748 177.473 174.990 -0.441 0.000 1.249 77 C CA 0.829 59.737 59.018 -0.184 0.000 1.725 77 C CB -0.752 26.948 27.740 -0.067 0.000 2.028 77 C HN 0.457 nan 8.230 nan 0.000 0.477 78 R N -0.072 120.204 120.500 -0.373 0.000 2.115 78 R HA -0.069 4.278 4.340 0.011 0.000 0.230 78 R C 1.858 177.913 176.300 -0.408 0.000 1.111 78 R CA 1.138 57.007 56.100 -0.385 0.000 0.976 78 R CB -1.074 29.054 30.300 -0.287 0.000 0.870 78 R HN 0.530 nan 8.270 nan 0.000 0.445 79 C N -0.562 118.511 119.300 -0.378 0.000 2.594 79 C HA 0.118 4.585 4.460 0.011 0.000 0.265 79 C C 0.366 175.255 174.990 -0.170 0.000 1.351 79 C CA -0.363 58.490 59.018 -0.274 0.000 1.744 79 C CB -1.111 26.446 27.740 -0.305 0.000 1.890 79 C HN 0.563 nan 8.230 nan 0.000 0.551 80 H N 0.261 119.245 119.070 -0.143 0.000 2.826 80 H HA -0.159 4.402 4.556 0.007 0.000 0.306 80 H C 0.004 175.273 175.328 -0.098 0.000 1.235 80 H CA 1.398 57.388 56.048 -0.097 0.000 1.150 80 H CB -1.994 27.716 29.762 -0.087 0.000 1.409 80 H HN 0.652 nan 8.280 nan 0.000 0.420 81 I N -2.752 117.776 120.570 -0.071 0.000 3.067 81 I HA 0.522 4.698 4.170 0.011 0.000 0.312 81 I C 0.255 176.338 176.117 -0.056 0.000 1.073 81 I CA -1.140 60.127 61.300 -0.054 0.000 1.016 81 I CB 1.834 39.791 38.000 -0.071 0.000 1.227 81 I HN -0.304 nan 8.210 nan 0.000 0.456 82 D N 1.691 122.074 120.400 -0.027 0.000 2.399 82 D HA 0.175 4.821 4.640 0.011 0.000 0.241 82 D C -0.410 175.797 176.300 -0.154 0.000 1.133 82 D CA 0.496 54.489 54.000 -0.011 0.000 0.890 82 D CB 0.400 41.203 40.800 0.005 0.000 1.201 82 D HN 0.494 nan 8.370 nan 0.000 0.432 83 H N 0.777 119.735 119.070 -0.186 0.000 2.562 83 H HA 0.233 4.794 4.556 0.010 0.000 0.352 83 H C -1.580 173.517 175.328 -0.385 0.000 1.125 83 H CA -1.462 54.327 56.048 -0.432 0.000 1.379 83 H CB 0.440 30.027 29.762 -0.290 0.000 1.464 83 H HN 0.133 nan 8.280 nan 0.000 0.563 84 P HA 0.077 nan 4.420 nan 0.000 0.218 84 P C -1.308 175.927 177.300 -0.109 0.000 1.793 84 P CA -0.296 62.651 63.100 -0.255 0.000 0.941 84 P CB -0.467 31.048 31.700 -0.308 0.000 1.919 85 N N -0.921 117.747 118.700 -0.054 0.000 2.484 85 N HA 0.331 5.078 4.740 0.011 0.000 0.269 85 N C -2.508 173.004 175.510 0.003 0.000 1.237 85 N CA -1.944 51.102 53.050 -0.008 0.000 0.838 85 N CB 0.157 38.661 38.487 0.027 0.000 1.593 85 N HN -0.348 nan 8.380 nan 0.000 0.485 86 P HA -0.192 nan 4.420 nan 0.000 0.217 86 P C 0.658 177.965 177.300 0.012 0.000 1.151 86 P CA 1.373 64.476 63.100 0.004 0.000 0.849 86 P CB 0.232 31.931 31.700 -0.001 0.000 0.787 87 K N -2.053 118.360 120.400 0.022 0.000 2.296 87 K HA 0.087 4.414 4.320 0.011 0.000 0.200 87 K C 1.416 178.051 176.600 0.058 0.000 1.048 87 K CA 1.046 57.353 56.287 0.034 0.000 0.966 87 K CB -0.744 31.772 32.500 0.028 0.000 0.754 87 K HN 0.263 nan 8.250 nan 0.000 0.466 88 G N 2.171 111.005 108.800 0.057 0.000 2.176 88 G HA2 -0.286 3.681 3.960 0.011 0.000 0.252 88 G HA3 -0.286 3.681 3.960 0.011 0.000 0.252 88 G C -0.181 174.719 174.900 0.000 0.000 1.024 88 G CA 0.146 45.277 45.100 0.051 0.000 0.755 88 G HN 0.320 nan 8.290 nan 0.000 0.507 89 F N 0.802 120.671 119.950 -0.135 0.000 2.410 89 F HA 0.606 5.132 4.527 -0.002 0.000 0.348 89 F C 0.643 176.261 175.800 -0.302 0.000 1.106 89 F CA -1.105 56.779 58.000 -0.192 0.000 1.163 89 F CB 1.087 40.020 39.000 -0.111 0.000 1.129 89 F HN 0.275 nan 8.300 nan 0.000 0.516 90 C N 7.649 126.198 119.300 -1.252 0.000 2.281 90 C HA 0.344 4.811 4.460 0.011 0.000 0.325 90 C C 1.041 175.310 174.990 -1.202 0.000 1.282 90 C CA -0.665 57.715 59.018 -1.063 0.000 1.640 90 C CB -0.306 26.872 27.740 -0.936 0.000 2.288 90 C HN 0.915 nan 8.230 nan 0.000 0.507 91 D N 3.036 123.046 120.400 -0.650 0.000 2.312 91 D HA -0.028 4.618 4.640 0.011 0.000 0.211 91 D C 1.628 177.812 176.300 -0.193 0.000 0.964 91 D CA 1.105 54.913 54.000 -0.321 0.000 0.877 91 D CB 0.301 41.082 40.800 -0.032 0.000 0.924 91 D HN 0.673 nan 8.370 nan 0.000 0.515 92 L N -0.199 120.914 121.223 -0.184 0.000 2.316 92 L HA 0.092 4.438 4.340 0.011 0.000 0.207 92 L C 1.253 178.034 176.870 -0.150 0.000 1.070 92 L CA -0.039 54.743 54.840 -0.096 0.000 0.820 92 L CB 0.117 42.168 42.059 -0.015 0.000 0.992 92 L HN -0.220 nan 8.230 nan 0.000 0.466 93 K N 0.874 121.155 120.400 -0.199 0.000 2.484 93 K HA 0.098 4.425 4.320 0.011 0.000 0.280 93 K C 0.989 177.483 176.600 -0.177 0.000 1.013 93 K CA 0.964 57.143 56.287 -0.180 0.000 1.029 93 K CB 0.318 32.698 32.500 -0.199 0.000 0.902 93 K HN 0.277 nan 8.250 nan 0.000 0.481 94 G N 3.044 111.735 108.800 -0.182 0.000 2.205 94 G HA2 -0.283 3.684 3.960 0.011 0.000 0.261 94 G HA3 -0.283 3.684 3.960 0.011 0.000 0.261 94 G C -0.044 174.702 174.900 -0.256 0.000 0.980 94 G CA 0.641 45.637 45.100 -0.172 0.000 0.632 94 G HN 0.606 nan 8.290 nan 0.000 0.533 95 K N -1.253 118.953 120.400 -0.323 0.000 2.354 95 K HA 0.725 5.052 4.320 0.011 0.000 0.238 95 K C -0.936 175.248 176.600 -0.694 0.000 1.068 95 K CA -0.941 55.153 56.287 -0.321 0.000 0.925 95 K CB 1.054 33.490 32.500 -0.106 0.000 1.286 95 K HN 0.086 nan 8.250 nan 0.000 0.500 96 Y N -0.241 120.085 120.300 0.042 0.000 2.409 96 Y HA 0.426 4.984 4.550 0.015 0.000 0.343 96 Y C -0.565 175.394 175.900 0.098 0.000 0.973 96 Y CA -0.953 57.187 58.100 0.067 0.000 1.064 96 Y CB 1.997 40.479 38.460 0.037 0.000 1.207 96 Y HN 0.091 nan 8.280 nan 0.000 0.452 97 V N 3.757 123.830 119.914 0.265 0.000 2.459 97 V HA 0.493 4.620 4.120 0.011 0.000 0.295 97 V C -1.129 175.179 176.094 0.356 0.000 1.029 97 V CA -0.649 61.832 62.300 0.302 0.000 0.874 97 V CB 1.655 33.669 31.823 0.320 0.000 0.985 97 V HN 0.755 nan 8.190 nan 0.000 0.438 98 Q N 5.981 125.998 119.800 0.361 0.000 2.274 98 Q HA 0.591 4.938 4.340 0.011 0.000 0.256 98 Q C -0.800 175.401 176.000 0.335 0.000 0.927 98 Q CA -0.082 55.909 55.803 0.314 0.000 0.939 98 Q CB 1.469 30.353 28.738 0.244 0.000 1.201 98 Q HN 0.595 nan 8.270 nan 0.000 0.426 99 I N 4.320 124.968 120.570 0.129 0.000 2.465 99 I HA 0.397 4.574 4.170 0.011 0.000 0.291 99 I C -2.346 173.601 176.117 -0.283 0.000 1.014 99 I CA -2.803 58.328 61.300 -0.282 0.000 1.093 99 I CB 1.574 39.441 38.000 -0.222 0.000 1.267 99 I HN 0.342 nan 8.210 nan 0.000 0.431 100 P HA 0.091 nan 4.420 nan 0.000 0.266 100 P C 0.940 178.137 177.300 -0.171 0.000 1.195 100 P CA 0.211 63.165 63.100 -0.244 0.000 0.768 100 P CB 0.581 32.122 31.700 -0.266 0.000 0.838 101 T N 0.845 115.372 114.554 -0.044 0.000 2.759 101 T HA -0.162 4.195 4.350 0.011 0.000 0.269 101 T C 1.676 176.361 174.700 -0.025 0.000 1.042 101 T CA 2.321 64.410 62.100 -0.017 0.000 1.140 101 T CB -0.982 67.886 68.868 -0.001 0.000 0.864 101 T HN 0.627 nan 8.240 nan 0.000 0.455 102 T N -0.939 113.604 114.554 -0.018 0.000 2.929 102 T HA -0.093 4.264 4.350 0.011 0.000 0.271 102 T C 1.837 176.520 174.700 -0.028 0.000 1.085 102 T CA 1.007 63.107 62.100 0.001 0.000 1.125 102 T CB -0.784 68.117 68.868 0.054 0.000 0.874 102 T HN 0.455 nan 8.240 nan 0.000 0.494 103 C N 0.986 120.216 119.300 -0.116 0.000 3.104 103 C HA 0.751 5.218 4.460 0.011 0.000 0.284 103 C C 2.749 177.648 174.990 -0.152 0.000 1.326 103 C CA -0.641 58.291 59.018 -0.143 0.000 1.725 103 C CB -1.017 26.559 27.740 -0.274 0.000 2.156 103 C HN 0.700 nan 8.230 nan 0.000 0.638 104 A N 2.688 125.454 122.820 -0.091 0.000 2.168 104 A HA -0.126 4.201 4.320 0.011 0.000 0.215 104 A C 2.051 179.646 177.584 0.018 0.000 1.152 104 A CA 1.474 53.514 52.037 0.007 0.000 0.716 104 A CB -0.463 18.633 19.000 0.160 0.000 0.794 104 A HN 0.770 nan 8.150 nan 0.000 0.465 105 N N -0.222 118.478 118.700 0.001 0.000 2.443 105 N HA -0.138 4.609 4.740 0.011 0.000 0.184 105 N C -0.230 175.274 175.510 -0.011 0.000 1.037 105 N CA 1.492 54.547 53.050 0.008 0.000 0.896 105 N CB -0.128 38.362 38.487 0.006 0.000 0.959 105 N HN 0.360 nan 8.380 nan 0.000 0.442 106 D N -0.555 119.822 120.400 -0.040 0.000 2.846 106 D HA 0.327 4.974 4.640 0.011 0.000 0.279 106 D C -2.194 174.074 176.300 -0.054 0.000 1.222 106 D CA -1.817 52.177 54.000 -0.011 0.000 0.769 106 D CB 1.147 41.970 40.800 0.038 0.000 1.299 106 D HN -0.136 nan 8.370 nan 0.000 0.537 107 P HA -0.121 nan 4.420 nan 0.000 0.217 107 P C 1.613 178.851 177.300 -0.104 0.000 1.150 107 P CA 0.524 63.463 63.100 -0.268 0.000 0.832 107 P CB 0.495 31.786 31.700 -0.682 0.000 0.787 108 V N 0.018 119.876 119.914 -0.092 0.000 2.307 108 V HA -0.163 3.964 4.120 0.011 0.000 0.245 108 V C 2.616 178.749 176.094 0.065 0.000 1.045 108 V CA 2.509 64.767 62.300 -0.071 0.000 1.024 108 V CB -1.898 29.800 31.823 -0.209 0.000 0.651 108 V HN 0.166 nan 8.190 nan 0.000 0.449 109 G N -1.017 107.920 108.800 0.229 0.000 2.442 109 G HA2 -0.314 3.653 3.960 0.011 0.000 0.219 109 G HA3 -0.314 3.653 3.960 0.011 0.000 0.219 109 G C 1.572 176.487 174.900 0.026 0.000 1.141 109 G CA 0.973 46.199 45.100 0.210 0.000 0.763 109 G HN 0.468 nan 8.290 nan 0.000 0.554 110 F N 2.521 122.381 119.950 -0.149 0.000 2.102 110 F HA -0.153 4.381 4.527 0.010 0.000 0.298 110 F C 3.133 178.721 175.800 -0.353 0.000 1.105 110 F CA 2.455 60.269 58.000 -0.311 0.000 1.239 110 F CB -0.521 38.225 39.000 -0.423 0.000 0.991 110 F HN 0.230 nan 8.300 nan 0.000 0.474 111 T N -1.121 113.393 114.554 -0.067 0.000 2.867 111 T HA -0.188 4.168 4.350 0.011 0.000 0.268 111 T C 2.141 176.834 174.700 -0.012 0.000 1.057 111 T CA 1.574 63.664 62.100 -0.017 0.000 1.136 111 T CB -0.934 68.036 68.868 0.170 0.000 0.874 111 T HN 0.385 nan 8.240 nan 0.000 0.466 112 L N 0.082 121.293 121.223 -0.020 0.000 2.056 112 L HA 0.058 4.405 4.340 0.011 0.000 0.207 112 L C 3.239 180.092 176.870 -0.029 0.000 1.078 112 L CA 1.365 56.217 54.840 0.019 0.000 0.749 112 L CB -0.286 41.805 42.059 0.054 0.000 0.901 112 L HN 0.205 nan 8.230 nan 0.000 0.433 113 R N -0.876 119.542 120.500 -0.137 0.000 2.200 113 R HA 0.059 4.406 4.340 0.011 0.000 0.208 113 R C 0.287 176.474 176.300 -0.189 0.000 1.033 113 R CA 0.208 56.214 56.100 -0.156 0.000 1.000 113 R CB 0.051 30.230 30.300 -0.202 0.000 0.906 113 R HN 0.387 nan 8.270 nan 0.000 0.462 114 N N 0.444 118.966 118.700 -0.296 0.000 2.457 114 N HA 0.237 4.984 4.740 0.011 0.000 0.290 114 N C -0.571 175.041 175.510 0.169 0.000 1.232 114 N CA -0.160 52.750 53.050 -0.232 0.000 0.852 114 N CB 2.194 40.170 38.487 -0.852 0.000 1.313 114 N HN -0.066 nan 8.380 nan 0.000 0.522 115 T N -2.918 111.835 114.554 0.332 0.000 2.900 115 T HA 0.514 4.871 4.350 0.011 0.000 0.295 115 T C -0.537 174.378 174.700 0.359 0.000 1.044 115 T CA -0.703 61.601 62.100 0.339 0.000 0.995 115 T CB 1.039 70.009 68.868 0.170 0.000 1.072 115 T HN 0.064 nan 8.240 nan 0.000 0.473 116 V N 1.739 121.718 119.914 0.108 0.000 2.407 116 V HA 0.299 4.426 4.120 0.011 0.000 0.278 116 V C 1.162 177.250 176.094 -0.010 0.000 1.037 116 V CA -1.100 61.147 62.300 -0.088 0.000 0.900 116 V CB 0.983 32.620 31.823 -0.310 0.000 0.983 116 V HN 1.268 nan 8.190 nan 0.000 0.459 117 C N 5.718 125.023 119.300 0.009 0.000 2.601 117 C HA 0.054 4.521 4.460 0.011 0.000 0.405 117 C C 2.166 177.148 174.990 -0.014 0.000 1.441 117 C CA 0.530 59.557 59.018 0.014 0.000 1.555 117 C CB -0.742 27.014 27.740 0.028 0.000 2.450 117 C HN 1.113 nan 8.230 nan 0.000 0.614 118 T N 2.863 117.414 114.554 -0.004 0.000 3.007 118 T HA -0.096 4.261 4.350 0.011 0.000 0.270 118 T C 1.495 176.189 174.700 -0.009 0.000 1.107 118 T CA 1.516 63.610 62.100 -0.010 0.000 1.118 118 T CB -0.206 68.661 68.868 -0.002 0.000 0.889 118 T HN 0.612 nan 8.240 nan 0.000 0.506 119 V N 1.540 121.453 119.914 -0.002 0.000 2.331 119 V HA -0.060 4.067 4.120 0.011 0.000 0.242 119 V C 3.064 179.157 176.094 -0.002 0.000 1.034 119 V CA 1.405 63.705 62.300 0.000 0.000 1.027 119 V CB -0.519 31.307 31.823 0.006 0.000 0.667 119 V HN 0.867 nan 8.190 nan 0.000 0.457 120 C N -0.352 118.948 119.300 -0.000 0.000 2.912 120 C HA 0.616 5.083 4.460 0.011 0.000 0.274 120 C C 2.043 177.024 174.990 -0.015 0.000 1.248 120 C CA -0.066 58.953 59.018 -0.000 0.000 1.694 120 C CB -0.215 27.533 27.740 0.013 0.000 2.024 120 C HN 0.914 nan 8.230 nan 0.000 0.605 121 G N 1.333 110.112 108.800 -0.035 0.000 2.168 121 G HA2 -0.213 3.754 3.960 0.011 0.000 0.263 121 G HA3 -0.213 3.754 3.960 0.011 0.000 0.263 121 G C -0.035 174.794 174.900 -0.117 0.000 0.977 121 G CA 0.890 45.942 45.100 -0.079 0.000 0.659 121 G HN 0.539 nan 8.290 nan 0.000 0.533 122 M N -0.895 118.673 119.600 -0.053 0.000 2.368 122 M HA 0.465 4.951 4.480 0.011 0.000 0.311 122 M C 0.483 176.794 176.300 0.018 0.000 1.168 122 M CA -1.193 54.099 55.300 -0.014 0.000 1.044 122 M CB 0.170 32.822 32.600 0.086 0.000 1.506 122 M HN 0.179 nan 8.290 nan 0.000 0.475 123 W N 1.832 123.243 121.300 0.186 0.000 2.251 123 W HA 0.145 4.811 4.660 0.010 0.000 0.327 123 W C 0.447 177.092 176.519 0.209 0.000 1.361 123 W CA -0.263 57.223 57.345 0.234 0.000 1.234 123 W CB 0.144 29.844 29.460 0.400 0.000 1.212 123 W HN 0.401 nan 8.180 nan 0.000 0.557 124 K N 2.631 123.281 120.400 0.416 0.000 2.472 124 K HA 0.171 4.497 4.320 0.011 0.000 0.280 124 K C 1.072 177.825 176.600 0.253 0.000 1.028 124 K CA 1.033 57.474 56.287 0.257 0.000 1.045 124 K CB 0.300 32.907 32.500 0.178 0.000 0.902 124 K HN 0.874 nan 8.250 nan 0.000 0.478 125 G N 2.626 111.485 108.800 0.098 0.000 2.234 125 G HA2 -0.300 3.666 3.960 0.011 0.000 0.260 125 G HA3 -0.300 3.666 3.960 0.011 0.000 0.260 125 G C -0.087 174.588 174.900 -0.375 0.000 0.987 125 G CA 0.074 45.089 45.100 -0.142 0.000 0.625 125 G HN 0.646 nan 8.290 nan 0.000 0.532 126 Y N -0.108 120.332 120.300 0.234 0.000 2.614 126 Y HA 0.507 5.064 4.550 0.012 0.000 0.296 126 Y C 1.378 177.442 175.900 0.273 0.000 0.942 126 Y CA 0.152 58.410 58.100 0.262 0.000 1.111 126 Y CB 1.071 39.748 38.460 0.361 0.000 1.182 126 Y HN 0.777 nan 8.280 nan 0.000 0.624 127 G N -1.156 107.802 108.800 0.263 0.000 3.345 127 G HA2 -0.229 3.738 3.960 0.011 0.000 0.199 127 G HA3 -0.229 3.738 3.960 0.011 0.000 0.199 127 G C -0.176 174.808 174.900 0.140 0.000 1.057 127 G CA -0.314 44.911 45.100 0.208 0.000 0.865 127 G HN 0.321 nan 8.290 nan 0.000 0.449 128 C N 3.764 123.150 119.300 0.144 0.000 2.633 128 C HA 0.575 5.042 4.460 0.011 0.000 0.415 128 C C 1.817 176.845 174.990 0.064 0.000 1.393 128 C CA 1.086 60.160 59.018 0.093 0.000 1.700 128 C CB -0.074 27.721 27.740 0.093 0.000 2.541 128 C HN 1.033 nan 8.230 nan 0.000 0.603 129 S N 4.017 119.747 115.700 0.049 0.000 2.754 129 S HA 0.216 4.693 4.470 0.011 0.000 0.247 129 S C 0.211 174.828 174.600 0.028 0.000 1.031 129 S CA -0.466 57.755 58.200 0.036 0.000 1.014 129 S CB -0.828 62.393 63.200 0.034 0.000 0.918 129 S HN 0.839 nan 8.310 nan 0.000 0.519 130 C N 3.428 122.745 119.300 0.029 0.000 2.679 130 C HA 0.217 4.684 4.460 0.011 0.000 0.417 130 C C 0.781 175.782 174.990 0.019 0.000 1.302 130 C CA -0.461 58.571 59.018 0.023 0.000 1.973 130 C CB -0.403 27.351 27.740 0.023 0.000 2.715 130 C HN 0.548 nan 8.230 nan 0.000 0.628 131 D N 2.386 122.796 120.400 0.015 0.000 2.414 131 D HA 0.124 4.771 4.640 0.011 0.000 0.242 131 D C 0.215 176.523 176.300 0.013 0.000 1.129 131 D CA 0.336 54.343 54.000 0.013 0.000 0.885 131 D CB 0.574 41.380 40.800 0.010 0.000 1.198 131 D HN 0.502 nan 8.370 nan 0.000 0.437 132 Q N 0.000 119.807 119.800 0.011 0.000 2.315 132 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 132 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 132 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481