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 3k77_1_H DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.423 177.300 0.205 0.000 1.155 2 P CA 0.000 63.177 63.100 0.129 0.000 0.800 2 P CB 0.000 31.747 31.700 0.078 0.000 0.726 3 E N 1.959 122.283 120.200 0.208 0.000 2.415 3 E HA 0.147 4.497 4.350 0.000 0.000 0.263 3 E C -0.233 176.411 176.600 0.073 0.000 0.995 3 E CA -0.095 56.371 56.400 0.111 0.000 0.915 3 E CB 0.571 30.311 29.700 0.066 0.000 0.951 3 E HN 0.305 nan 8.360 nan 0.000 0.449 4 I N 5.099 125.708 120.570 0.066 0.000 2.474 4 I HA 0.099 4.269 4.170 0.000 0.000 0.287 4 I C 0.691 176.851 176.117 0.071 0.000 1.048 4 I CA -0.119 61.233 61.300 0.085 0.000 1.383 4 I CB 0.645 38.716 38.000 0.119 0.000 1.412 4 I HN 0.322 nan 8.210 nan 0.000 0.531 5 R N 6.967 127.499 120.500 0.053 0.000 2.297 5 R HA 0.543 4.883 4.340 0.000 0.000 0.308 5 R C -1.076 175.244 176.300 0.034 0.000 1.029 5 R CA -0.733 55.392 56.100 0.042 0.000 0.929 5 R CB 0.866 31.186 30.300 0.033 0.000 1.046 5 R HN 0.501 nan 8.270 nan 0.000 0.461 6 L N 3.245 124.489 121.223 0.035 0.000 2.282 6 L HA 0.401 4.741 4.340 0.000 0.000 0.288 6 L C 1.706 178.588 176.870 0.021 0.000 1.033 6 L CA -0.499 54.350 54.840 0.015 0.000 0.807 6 L CB 1.647 43.719 42.059 0.023 0.000 1.209 6 L HN 0.650 nan 8.230 nan 0.000 0.423 7 R N 2.379 122.895 120.500 0.026 0.000 2.051 7 R HA 0.050 4.390 4.340 0.000 0.000 0.225 7 R C 0.297 176.679 176.300 0.136 0.000 1.155 7 R CA 0.788 56.937 56.100 0.082 0.000 0.945 7 R CB 0.318 30.694 30.300 0.127 0.000 0.840 7 R HN 0.839 nan 8.270 nan 0.000 0.432 8 H N -2.316 116.738 119.070 -0.027 0.000 2.948 8 H HA 0.247 4.803 4.556 0.000 0.000 0.315 8 H C -1.531 173.764 175.328 -0.054 0.000 1.360 8 H CA -0.808 55.218 56.048 -0.036 0.000 1.125 8 H CB 1.040 30.784 29.762 -0.030 0.000 1.844 8 H HN -0.068 nan 8.280 nan 0.000 0.529 9 V N 2.390 122.211 119.914 -0.154 0.000 2.385 9 V HA 0.068 4.188 4.120 0.000 0.000 0.269 9 V C 1.358 177.308 176.094 -0.240 0.000 1.043 9 V CA -0.339 61.820 62.300 -0.234 0.000 0.906 9 V CB 0.883 32.614 31.823 -0.153 0.000 0.995 9 V HN 0.633 nan 8.190 nan 0.000 0.467 10 V N 3.573 123.290 119.914 -0.328 0.000 2.535 10 V HA 0.030 4.151 4.120 0.000 0.000 0.246 10 V C 0.952 177.008 176.094 -0.063 0.000 1.045 10 V CA 1.564 63.764 62.300 -0.165 0.000 1.058 10 V CB 0.169 31.904 31.823 -0.147 0.000 0.689 10 V HN 0.981 nan 8.190 nan 0.000 0.461 11 S N -2.229 113.405 115.700 -0.111 0.000 2.588 11 S HA 0.592 5.062 4.470 0.000 0.000 0.269 11 S C -1.335 173.179 174.600 -0.143 0.000 1.157 11 S CA -0.637 57.510 58.200 -0.088 0.000 0.824 11 S CB 1.981 65.143 63.200 -0.063 0.000 1.126 11 S HN 0.211 nan 8.310 nan 0.000 0.464 12 C N 2.033 121.269 119.300 -0.106 0.000 2.752 12 C HA 0.698 5.158 4.460 0.000 0.000 0.360 12 C C 1.549 176.531 174.990 -0.014 0.000 1.081 12 C CA 0.274 59.222 59.018 -0.116 0.000 1.272 12 C CB 0.799 28.440 27.740 -0.165 0.000 1.754 12 C HN 1.422 nan 8.230 nan 0.000 0.483 13 S N 2.963 118.685 115.700 0.036 0.000 2.428 13 S HA 0.127 4.597 4.470 0.000 0.000 0.230 13 S C 0.543 175.188 174.600 0.076 0.000 1.014 13 S CA 1.090 59.323 58.200 0.055 0.000 0.957 13 S CB -0.062 63.175 63.200 0.062 0.000 0.784 13 S HN 1.619 nan 8.310 nan 0.000 0.499 14 S N 0.254 116.040 115.700 0.143 0.000 2.579 14 S HA 0.464 4.934 4.470 0.000 0.000 0.290 14 S C -1.771 172.985 174.600 0.260 0.000 1.123 14 S CA -0.728 57.545 58.200 0.121 0.000 0.894 14 S CB 1.294 64.513 63.200 0.032 0.000 1.095 14 S HN 0.769 nan 8.310 nan 0.000 0.450 15 Q N 2.361 122.275 119.800 0.190 0.000 2.482 15 Q HA 0.584 4.924 4.340 0.000 0.000 0.286 15 Q C -1.750 174.327 176.000 0.129 0.000 1.007 15 Q CA -0.932 55.033 55.803 0.270 0.000 0.801 15 Q CB 1.340 30.262 28.738 0.306 0.000 1.455 15 Q HN 0.491 nan 8.270 nan 0.000 0.398 16 D N 0.077 120.557 120.400 0.135 0.000 2.348 16 D HA 0.214 4.854 4.640 0.000 0.000 0.249 16 D C 0.800 177.128 176.300 0.047 0.000 1.110 16 D CA 0.275 54.323 54.000 0.080 0.000 0.967 16 D CB 1.465 42.342 40.800 0.128 0.000 1.139 16 D HN 0.618 nan 8.370 nan 0.000 0.466 17 S N -0.251 115.449 115.700 -0.001 0.000 2.406 17 S HA -0.145 4.325 4.470 0.000 0.000 0.228 17 S C 1.665 176.228 174.600 -0.062 0.000 1.020 17 S CA 1.499 59.687 58.200 -0.021 0.000 0.965 17 S CB -0.579 62.606 63.200 -0.025 0.000 0.798 17 S HN 0.659 nan 8.310 nan 0.000 0.488 18 T N -0.417 114.042 114.554 -0.159 0.000 2.988 18 T HA 0.082 4.432 4.350 0.000 0.000 0.240 18 T C 0.634 175.172 174.700 -0.269 0.000 1.014 18 T CA 0.303 62.235 62.100 -0.280 0.000 1.155 18 T CB -0.590 67.990 68.868 -0.479 0.000 0.872 18 T HN 0.492 nan 8.240 nan 0.000 0.440 19 H N 2.817 121.923 119.070 0.060 0.000 2.745 19 H HA 0.443 4.999 4.556 0.000 0.000 0.235 19 H C 0.589 176.022 175.328 0.174 0.000 1.815 19 H CA -0.954 55.149 56.048 0.092 0.000 1.321 19 H CB -1.190 28.596 29.762 0.040 0.000 1.716 19 H HN 0.535 nan 8.280 nan 0.000 0.546 20 C N -1.314 118.116 119.300 0.216 0.000 2.335 20 C HA 0.717 5.177 4.460 0.000 0.000 0.363 20 C C 2.152 177.242 174.990 0.166 0.000 1.198 20 C CA -0.378 58.766 59.018 0.210 0.000 2.279 20 C CB 0.938 28.727 27.740 0.081 0.000 2.334 20 C HN 0.656 nan 8.230 nan 0.000 0.559 21 A N 0.166 122.950 122.820 -0.061 0.000 1.948 21 A HA 0.006 4.326 4.320 0.000 0.000 0.220 21 A C 2.181 179.658 177.584 -0.180 0.000 1.177 21 A CA 2.899 54.691 52.037 -0.408 0.000 0.636 21 A CB -1.533 17.134 19.000 -0.554 0.000 0.815 21 A HN 1.423 nan 8.150 nan 0.000 0.449 22 E N 0.413 120.567 120.200 -0.077 0.000 2.219 22 E HA -0.265 4.085 4.350 0.000 0.000 0.198 22 E C 1.577 178.177 176.600 -0.001 0.000 0.998 22 E CA 1.566 57.945 56.400 -0.034 0.000 0.818 22 E CB -1.079 28.617 29.700 -0.008 0.000 0.741 22 E HN 0.708 nan 8.360 nan 0.000 0.477 23 N N -0.272 118.450 118.700 0.038 0.000 2.520 23 N HA -0.001 4.739 4.740 0.000 0.000 0.185 23 N C 1.517 177.077 175.510 0.084 0.000 1.068 23 N CA 0.798 53.893 53.050 0.076 0.000 0.911 23 N CB 0.029 38.599 38.487 0.139 0.000 0.961 23 N HN 0.497 nan 8.380 nan 0.000 0.446 24 L N -0.145 121.114 121.223 0.061 0.000 2.529 24 L HA 0.156 4.496 4.340 0.000 0.000 0.223 24 L C 1.754 178.664 176.870 0.066 0.000 1.113 24 L CA 0.052 54.941 54.840 0.083 0.000 0.861 24 L CB -0.080 42.009 42.059 0.049 0.000 1.012 24 L HN 0.062 nan 8.230 nan 0.000 0.461 25 L N 0.911 122.152 121.223 0.030 0.000 2.131 25 L HA -0.110 4.230 4.340 0.000 0.000 0.210 25 L C 1.232 178.125 176.870 0.039 0.000 1.092 25 L CA 1.138 55.996 54.840 0.028 0.000 0.759 25 L CB -0.639 41.426 42.059 0.011 0.000 0.903 25 L HN 0.235 nan 8.230 nan 0.000 0.435 26 K N -0.735 119.679 120.400 0.025 0.000 2.471 26 K HA 0.706 5.026 4.320 0.000 0.000 0.252 26 K C 0.349 176.938 176.600 -0.018 0.000 0.938 26 K CA 0.104 56.391 56.287 -0.000 0.000 0.796 26 K CB 1.354 33.836 32.500 -0.030 0.000 1.161 26 K HN 0.003 nan 8.250 nan 0.000 0.425 27 A N 0.651 123.456 122.820 -0.026 0.000 2.066 27 A HA -0.042 4.278 4.320 0.000 0.000 0.218 27 A C 1.490 178.923 177.584 -0.251 0.000 1.157 27 A CA 1.623 53.613 52.037 -0.077 0.000 0.670 27 A CB -0.187 18.747 19.000 -0.110 0.000 0.804 27 A HN 0.865 nan 8.150 nan 0.000 0.453 28 D N 0.016 120.262 120.400 -0.257 0.000 2.190 28 D HA -0.123 4.517 4.640 0.000 0.000 0.200 28 D C 1.765 177.566 176.300 -0.832 0.000 0.992 28 D CA 1.887 55.633 54.000 -0.423 0.000 0.854 28 D CB -0.308 40.349 40.800 -0.238 0.000 0.936 28 D HN 0.460 nan 8.370 nan 0.000 0.462 29 T N -0.692 113.551 114.554 -0.519 0.000 2.904 29 T HA -0.149 4.201 4.350 0.000 0.000 0.267 29 T C 0.663 175.123 174.700 -0.401 0.000 1.059 29 T CA 0.497 62.356 62.100 -0.402 0.000 1.137 29 T CB -0.255 68.539 68.868 -0.124 0.000 0.879 29 T HN 0.333 nan 8.240 nan 0.000 0.467 30 Y N -0.565 119.755 120.300 0.033 0.000 4.490 30 Y HA -0.245 4.305 4.550 -0.000 0.000 0.233 30 Y C 0.819 176.773 175.900 0.090 0.000 1.101 30 Y CA -0.081 58.050 58.100 0.052 0.000 2.010 30 Y CB -2.741 35.737 38.460 0.030 0.000 1.622 30 Y HN 0.428 nan 8.280 nan 0.000 0.675 31 R N 1.362 121.958 120.500 0.160 0.000 2.540 31 R HA 0.787 5.127 4.340 0.000 0.000 0.287 31 R C -0.045 176.376 176.300 0.201 0.000 0.980 31 R CA -0.779 55.424 56.100 0.172 0.000 0.966 31 R CB 0.982 31.353 30.300 0.119 0.000 1.106 31 R HN 0.307 nan 8.270 nan 0.000 0.480 32 K N 0.341 120.884 120.400 0.238 0.000 2.166 32 K HA 0.505 4.825 4.320 0.000 0.000 0.245 32 K C -1.142 175.634 176.600 0.294 0.000 0.967 32 K CA -0.629 55.788 56.287 0.216 0.000 0.863 32 K CB 1.964 34.516 32.500 0.085 0.000 1.107 32 K HN 0.700 nan 8.250 nan 0.000 0.436 33 W N 2.960 124.288 121.300 0.047 0.000 2.475 33 W HA 0.394 5.054 4.660 0.000 0.000 0.317 33 W C -0.932 175.568 176.519 -0.032 0.000 1.046 33 W CA -0.606 56.754 57.345 0.025 0.000 1.215 33 W CB 0.877 30.333 29.460 -0.005 0.000 1.335 33 W HN 0.422 nan 8.180 nan 0.000 0.471 34 R N 3.886 124.170 120.500 -0.361 0.000 2.808 34 R HA 0.724 5.064 4.340 0.000 0.000 0.272 34 R C -0.505 175.478 176.300 -0.528 0.000 0.995 34 R CA -1.131 54.621 56.100 -0.579 0.000 0.917 34 R CB 1.983 32.115 30.300 -0.279 0.000 1.217 34 R HN 0.596 nan 8.270 nan 0.000 0.471 35 A N 0.811 123.255 122.820 -0.626 0.000 2.425 35 A HA 0.360 4.680 4.320 0.000 0.000 0.242 35 A C 1.174 178.655 177.584 -0.172 0.000 1.077 35 A CA 0.594 52.378 52.037 -0.423 0.000 0.781 35 A CB 0.423 19.073 19.000 -0.583 0.000 1.020 35 A HN 0.908 nan 8.150 nan 0.000 0.494 36 A N 0.978 123.754 122.820 -0.074 0.000 1.972 36 A HA 0.063 4.383 4.320 0.000 0.000 0.219 36 A C 1.087 178.653 177.584 -0.029 0.000 1.169 36 A CA 1.494 53.519 52.037 -0.020 0.000 0.635 36 A CB -0.143 18.859 19.000 0.003 0.000 0.810 36 A HN 0.588 nan 8.150 nan 0.000 0.446 37 K N -1.964 118.404 120.400 -0.053 0.000 2.508 37 K HA 0.675 4.995 4.320 0.000 0.000 0.260 37 K C -0.628 175.954 176.600 -0.030 0.000 0.949 37 K CA -0.222 56.048 56.287 -0.029 0.000 0.834 37 K CB 1.658 34.152 32.500 -0.010 0.000 1.365 37 K HN 0.172 nan 8.250 nan 0.000 0.437 38 A N -0.144 122.677 122.820 0.002 0.000 2.407 38 A HA 0.510 4.830 4.320 0.000 0.000 0.248 38 A C 1.045 178.660 177.584 0.051 0.000 1.082 38 A CA 1.041 53.099 52.037 0.035 0.000 0.785 38 A CB -0.360 18.659 19.000 0.032 0.000 1.020 38 A HN 1.041 nan 8.150 nan 0.000 0.489 39 G N 0.404 109.259 108.800 0.092 0.000 2.176 39 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 39 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 39 G C -0.031 174.921 174.900 0.088 0.000 0.979 39 G CA 0.342 45.487 45.100 0.075 0.000 0.641 39 G HN 0.852 nan 8.290 nan 0.000 0.530 40 E N 0.671 120.947 120.200 0.127 0.000 2.180 40 E HA 0.266 4.616 4.350 0.000 0.000 0.283 40 E C 1.141 177.886 176.600 0.242 0.000 1.061 40 E CA -0.355 56.121 56.400 0.128 0.000 0.861 40 E CB 0.887 30.620 29.700 0.054 0.000 1.056 40 E HN 0.310 nan 8.360 nan 0.000 0.407 41 K N 1.181 121.655 120.400 0.123 0.000 2.147 41 K HA -0.092 4.228 4.320 0.000 0.000 0.205 41 K C 1.099 177.772 176.600 0.122 0.000 1.049 41 K CA 1.260 57.584 56.287 0.062 0.000 0.936 41 K CB 0.120 32.616 32.500 -0.006 0.000 0.722 41 K HN 0.580 nan 8.250 nan 0.000 0.446 42 T N -1.868 112.803 114.554 0.194 0.000 2.868 42 T HA 0.601 4.952 4.350 0.000 0.000 0.306 42 T C -0.567 174.244 174.700 0.184 0.000 1.224 42 T CA -1.115 61.129 62.100 0.240 0.000 1.012 42 T CB 1.736 70.667 68.868 0.106 0.000 1.221 42 T HN 0.147 nan 8.240 nan 0.000 0.499 43 I N -1.719 118.947 120.570 0.160 0.000 3.102 43 I HA 0.918 5.088 4.170 0.000 0.000 0.310 43 I C -1.119 175.142 176.117 0.239 0.000 1.246 43 I CA -0.960 60.398 61.300 0.097 0.000 0.979 43 I CB 2.062 39.976 38.000 -0.144 0.000 1.267 43 I HN 0.820 nan 8.210 nan 0.000 0.451 44 S N 1.929 117.826 115.700 0.330 0.000 2.537 44 S HA 0.832 5.302 4.470 0.000 0.000 0.270 44 S C -1.337 173.266 174.600 0.005 0.000 1.142 44 S CA -0.391 57.934 58.200 0.208 0.000 0.870 44 S CB 1.987 65.209 63.200 0.036 0.000 1.112 44 S HN 1.259 nan 8.310 nan 0.000 0.466 45 V N 0.874 120.654 119.914 -0.223 0.000 2.888 45 V HA 0.868 4.988 4.120 0.000 0.000 0.309 45 V C -1.136 174.772 176.094 -0.311 0.000 1.114 45 V CA -0.755 61.293 62.300 -0.421 0.000 0.940 45 V CB 1.440 32.748 31.823 -0.859 0.000 1.021 45 V HN 0.595 nan 8.190 nan 0.000 0.426 46 V N 5.206 124.954 119.914 -0.277 0.000 2.370 46 V HA 0.533 4.653 4.120 0.000 0.000 0.283 46 V C -0.090 175.861 176.094 -0.239 0.000 1.023 46 V CA -0.391 61.765 62.300 -0.240 0.000 0.857 46 V CB 1.323 33.037 31.823 -0.181 0.000 0.985 46 V HN 0.804 nan 8.190 nan 0.000 0.443 47 L N 4.104 125.194 121.223 -0.223 0.000 2.317 47 L HA 0.597 4.937 4.340 0.000 0.000 0.281 47 L C -0.176 176.560 176.870 -0.224 0.000 1.024 47 L CA -0.656 54.044 54.840 -0.233 0.000 0.810 47 L CB 1.717 43.671 42.059 -0.175 0.000 1.240 47 L HN 0.585 nan 8.230 nan 0.000 0.427 48 Q N 3.194 122.821 119.800 -0.288 0.000 2.303 48 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 48 Q C -1.034 174.905 176.000 -0.102 0.000 0.941 48 Q CA -0.224 55.460 55.803 -0.199 0.000 0.931 48 Q CB 1.095 29.664 28.738 -0.282 0.000 1.215 48 Q HN 0.477 nan 8.270 nan 0.000 0.437 49 L N 3.339 124.523 121.223 -0.066 0.000 2.453 49 L HA 0.192 4.532 4.340 0.000 0.000 0.261 49 L C 1.228 178.102 176.870 0.007 0.000 1.179 49 L CA -0.224 54.596 54.840 -0.034 0.000 0.813 49 L CB 0.430 42.470 42.059 -0.032 0.000 1.110 49 L HN 0.819 nan 8.230 nan 0.000 0.466 50 E N 0.711 120.922 120.200 0.018 0.000 2.106 50 E HA -0.132 4.218 4.350 0.000 0.000 0.192 50 E C -0.306 176.309 176.600 0.024 0.000 0.984 50 E CA 1.262 57.679 56.400 0.029 0.000 0.806 50 E CB 0.237 29.953 29.700 0.027 0.000 0.750 50 E HN 0.528 nan 8.360 nan 0.000 0.458 51 K N -0.189 120.223 120.400 0.020 0.000 2.480 51 K HA 0.377 4.697 4.320 0.000 0.000 0.258 51 K C -0.936 175.675 176.600 0.017 0.000 0.990 51 K CA -0.805 55.492 56.287 0.017 0.000 0.857 51 K CB 1.478 33.987 32.500 0.015 0.000 1.384 51 K HN -0.230 nan 8.250 nan 0.000 0.446 52 E N 1.214 121.420 120.200 0.010 0.000 2.344 52 E HA 0.038 4.388 4.350 0.000 0.000 0.270 52 E C -0.854 175.752 176.600 0.010 0.000 1.021 52 E CA 0.263 56.667 56.400 0.007 0.000 0.887 52 E CB 0.621 30.306 29.700 -0.024 0.000 0.997 52 E HN 0.410 nan 8.360 nan 0.000 0.429 53 E N 2.642 122.862 120.200 0.034 0.000 2.413 53 E HA 0.105 4.455 4.350 0.000 0.000 0.277 53 E C -1.262 175.391 176.600 0.087 0.000 0.958 53 E CA -0.789 55.642 56.400 0.051 0.000 0.779 53 E CB 1.948 31.688 29.700 0.067 0.000 1.278 53 E HN 0.417 nan 8.360 nan 0.000 0.456 54 Q N 1.937 121.793 119.800 0.094 0.000 2.256 54 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 54 Q C -1.045 175.079 176.000 0.206 0.000 0.916 54 Q CA -0.386 55.503 55.803 0.143 0.000 0.932 54 Q CB 0.733 29.534 28.738 0.105 0.000 1.207 54 Q HN 0.436 nan 8.270 nan 0.000 0.426 55 I N 3.742 124.469 120.570 0.262 0.000 2.325 55 I HA 0.096 4.266 4.170 0.000 0.000 0.291 55 I C 0.437 176.730 176.117 0.294 0.000 1.019 55 I CA -0.286 61.185 61.300 0.286 0.000 1.302 55 I CB 0.976 39.147 38.000 0.284 0.000 1.401 55 I HN 0.831 nan 8.210 nan 0.000 0.485 56 H N 3.882 123.083 119.070 0.217 0.000 2.476 56 H HA 0.218 4.774 4.556 0.000 0.000 0.292 56 H C 0.610 176.058 175.328 0.201 0.000 1.019 56 H CA 0.638 56.797 56.048 0.184 0.000 1.330 56 H CB 0.701 30.559 29.762 0.160 0.000 1.451 56 H HN 0.573 nan 8.280 nan 0.000 0.535 57 S N -0.472 115.432 115.700 0.340 0.000 2.570 57 S HA 0.599 5.069 4.470 0.000 0.000 0.270 57 S C -2.028 172.793 174.600 0.368 0.000 1.149 57 S CA -0.518 57.864 58.200 0.303 0.000 0.837 57 S CB 1.494 64.883 63.200 0.315 0.000 1.124 57 S HN 0.015 nan 8.310 nan 0.000 0.465 58 V N 3.397 123.495 119.914 0.308 0.000 2.567 58 V HA 0.468 4.588 4.120 0.000 0.000 0.298 58 V C -1.557 174.683 176.094 0.244 0.000 1.047 58 V CA -0.824 61.580 62.300 0.174 0.000 0.880 58 V CB 1.913 33.827 31.823 0.151 0.000 1.009 58 V HN 0.917 nan 8.190 nan 0.000 0.429 59 D N 5.201 125.678 120.400 0.129 0.000 2.168 59 D HA 0.587 5.227 4.640 0.000 0.000 0.246 59 D C -0.478 175.845 176.300 0.037 0.000 1.050 59 D CA -0.206 53.905 54.000 0.186 0.000 0.857 59 D CB 2.493 43.491 40.800 0.331 0.000 1.169 59 D HN 0.252 nan 8.370 nan 0.000 0.453 60 I N 0.934 121.538 120.570 0.057 0.000 2.466 60 I HA 0.351 4.521 4.170 0.000 0.000 0.289 60 I C 0.530 176.423 176.117 -0.372 0.000 1.026 60 I CA -0.766 60.450 61.300 -0.141 0.000 1.078 60 I CB 1.893 39.996 38.000 0.171 0.000 1.249 60 I HN 0.289 nan 8.210 nan 0.000 0.429 61 G N 4.597 112.796 108.800 -1.003 0.000 2.377 61 G HA2 0.254 4.214 3.960 0.000 0.000 0.316 61 G HA3 0.254 4.214 3.960 0.000 0.000 0.316 61 G C -0.206 174.463 174.900 -0.386 0.000 1.115 61 G CA -0.317 44.282 45.100 -0.835 0.000 0.952 61 G HN 0.598 nan 8.290 nan 0.000 0.441 62 N N 0.946 119.540 118.700 -0.178 0.000 2.317 62 N HA 0.277 5.017 4.740 0.000 0.000 0.245 62 N C -0.497 174.955 175.510 -0.098 0.000 1.294 62 N CA -0.213 52.725 53.050 -0.186 0.000 0.924 62 N CB 1.353 39.805 38.487 -0.058 0.000 1.186 62 N HN 0.401 nan 8.380 nan 0.000 0.495 63 D N -0.751 119.592 120.400 -0.096 0.000 3.784 63 D HA 0.285 4.925 4.640 0.000 0.000 0.261 63 D C 0.122 176.397 176.300 -0.043 0.000 1.391 63 D CA 0.652 54.612 54.000 -0.066 0.000 0.797 63 D CB -0.684 40.063 40.800 -0.089 0.000 1.391 63 D HN 0.717 nan 8.370 nan 0.000 0.734 64 G N 0.130 108.919 108.800 -0.019 0.000 2.195 64 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 64 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 64 G C 0.471 175.355 174.900 -0.028 0.000 0.990 64 G CA 0.103 45.209 45.100 0.010 0.000 0.639 64 G HN 0.468 nan 8.290 nan 0.000 0.514 65 S N 0.131 115.807 115.700 -0.039 0.000 2.601 65 S HA 0.662 5.132 4.470 0.000 0.000 0.271 65 S C 1.396 175.896 174.600 -0.168 0.000 1.305 65 S CA 0.396 58.500 58.200 -0.161 0.000 1.022 65 S CB 1.735 64.898 63.200 -0.062 0.000 0.940 65 S HN 1.278 nan 8.310 nan 0.000 0.525 66 A N 1.447 124.123 122.820 -0.240 0.000 2.014 66 A HA 0.459 4.779 4.320 0.000 0.000 0.210 66 A C -0.010 177.282 177.584 -0.486 0.000 1.188 66 A CA 0.554 52.407 52.037 -0.307 0.000 0.731 66 A CB 0.032 18.872 19.000 -0.268 0.000 0.858 66 A HN 0.600 nan 8.150 nan 0.000 0.464 67 F N -1.523 118.453 119.950 0.043 0.000 2.576 67 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 67 F C -0.535 175.283 175.800 0.031 0.000 1.078 67 F CA -1.022 57.040 58.000 0.103 0.000 0.921 67 F CB 2.365 41.390 39.000 0.043 0.000 1.232 67 F HN -0.189 nan 8.300 nan 0.000 0.459 68 V N 1.335 121.418 119.914 0.282 0.000 2.686 68 V HA 0.487 4.607 4.120 0.000 0.000 0.306 68 V C -0.965 175.183 176.094 0.090 0.000 1.065 68 V CA -0.864 61.480 62.300 0.073 0.000 0.894 68 V CB 1.980 33.663 31.823 -0.232 0.000 1.004 68 V HN 0.798 nan 8.190 nan 0.000 0.424 69 E N 2.798 123.018 120.200 0.034 0.000 2.266 69 E HA 0.758 5.108 4.350 0.000 0.000 0.268 69 E C -2.008 174.577 176.600 -0.024 0.000 0.879 69 E CA -0.556 55.839 56.400 -0.009 0.000 0.762 69 E CB 2.535 32.225 29.700 -0.016 0.000 1.199 69 E HN 0.448 nan 8.360 nan 0.000 0.422 70 V N 5.112 124.998 119.914 -0.045 0.000 2.444 70 V HA 0.400 4.520 4.120 0.000 0.000 0.294 70 V C -0.721 175.331 176.094 -0.070 0.000 1.022 70 V CA -0.641 61.645 62.300 -0.024 0.000 0.850 70 V CB 1.238 33.090 31.823 0.050 0.000 0.992 70 V HN 0.579 nan 8.190 nan 0.000 0.426 71 L N 5.478 126.638 121.223 -0.106 0.000 2.319 71 L HA 0.847 5.187 4.340 0.000 0.000 0.267 71 L C -0.244 176.520 176.870 -0.177 0.000 1.011 71 L CA -0.719 54.039 54.840 -0.137 0.000 0.818 71 L CB 2.138 44.137 42.059 -0.098 0.000 1.316 71 L HN 0.551 nan 8.230 nan 0.000 0.432 72 V N -1.671 118.038 119.914 -0.342 0.000 2.680 72 V HA 1.085 5.205 4.120 0.000 0.000 0.309 72 V C -0.103 175.598 176.094 -0.655 0.000 1.052 72 V CA -0.283 61.643 62.300 -0.624 0.000 0.908 72 V CB 1.139 32.124 31.823 -1.397 0.000 1.001 72 V HN 0.854 nan 8.190 nan 0.000 0.431 73 G N 0.932 109.558 108.800 -0.290 0.000 2.721 73 G HA2 0.689 4.649 3.960 0.000 0.000 0.296 73 G HA3 0.689 4.649 3.960 0.000 0.000 0.296 73 G C -1.348 173.651 174.900 0.165 0.000 1.383 73 G CA -0.184 44.776 45.100 -0.234 0.000 0.788 73 G HN 1.117 nan 8.290 nan 0.000 0.500 74 S N -1.613 114.110 115.700 0.039 0.000 2.542 74 S HA 0.538 5.008 4.470 0.000 0.000 0.293 74 S C 1.259 175.848 174.600 -0.018 0.000 1.089 74 S CA 0.353 58.596 58.200 0.072 0.000 0.961 74 S CB 1.690 64.931 63.200 0.068 0.000 1.062 74 S HN 1.313 nan 8.310 nan 0.000 0.483 75 S N 2.694 118.399 115.700 0.009 0.000 2.496 75 S HA 0.281 4.751 4.470 0.000 0.000 0.224 75 S C 0.831 175.430 174.600 -0.002 0.000 0.996 75 S CA 0.199 58.403 58.200 0.006 0.000 0.927 75 S CB -0.348 62.869 63.200 0.027 0.000 0.774 75 S HN 1.002 nan 8.310 nan 0.000 0.524 76 A N 1.173 123.988 122.820 -0.008 0.000 2.450 76 A HA 0.572 4.892 4.320 0.000 0.000 0.255 76 A C 1.388 178.960 177.584 -0.020 0.000 1.096 76 A CA 0.023 52.051 52.037 -0.014 0.000 0.778 76 A CB -0.897 18.091 19.000 -0.020 0.000 1.031 76 A HN 1.471 nan 8.150 nan 0.000 0.494 77 G N 1.680 110.471 108.800 -0.016 0.000 2.198 77 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 77 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 77 G C 1.598 176.487 174.900 -0.019 0.000 1.025 77 G CA 0.824 45.914 45.100 -0.017 0.000 0.769 77 G HN 3.058 nan 8.290 nan 0.000 0.507 78 G N -1.212 107.579 108.800 -0.015 0.000 2.752 78 G HA2 0.413 4.373 3.960 0.000 0.000 0.234 78 G HA3 0.413 4.373 3.960 0.000 0.000 0.234 78 G C 0.118 174.993 174.900 -0.042 0.000 1.367 78 G CA 0.920 46.011 45.100 -0.014 0.000 0.879 78 G HN 2.462 nan 8.290 nan 0.000 0.563 79 A N -0.463 122.335 122.820 -0.037 0.000 2.476 79 A HA 0.891 5.211 4.320 0.000 0.000 0.280 79 A C 0.447 178.027 177.584 -0.006 0.000 1.081 79 A CA 0.898 52.868 52.037 -0.111 0.000 0.753 79 A CB 1.023 19.922 19.000 -0.168 0.000 1.248 79 A HN 2.383 nan 8.150 nan 0.000 0.424 80 G N 0.060 108.845 108.800 -0.025 0.000 2.535 80 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 80 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 80 G C 0.421 175.401 174.900 0.133 0.000 1.237 80 G CA -0.304 44.825 45.100 0.049 0.000 0.986 80 G HN 0.579 nan 8.290 nan 0.000 0.494 81 E N -0.036 120.231 120.200 0.112 0.000 2.023 81 E HA -0.125 4.225 4.350 0.000 0.000 0.196 81 E C 2.128 178.797 176.600 0.115 0.000 1.003 81 E CA 0.977 57.449 56.400 0.120 0.000 0.809 81 E CB -0.062 29.674 29.700 0.059 0.000 0.755 81 E HN 0.439 nan 8.360 nan 0.000 0.449 82 Q N 0.674 120.511 119.800 0.062 0.000 2.387 82 Q HA -0.046 4.294 4.340 0.000 0.000 0.211 82 Q C 0.617 176.631 176.000 0.024 0.000 0.952 82 Q CA 0.429 56.256 55.803 0.041 0.000 0.957 82 Q CB 0.211 28.963 28.738 0.024 0.000 1.002 82 Q HN 0.215 nan 8.270 nan 0.000 0.502 83 D N -1.038 119.370 120.400 0.013 0.000 2.380 83 D HA -0.006 4.634 4.640 0.000 0.000 0.212 83 D C -0.391 175.791 176.300 -0.197 0.000 1.021 83 D CA 0.138 54.078 54.000 -0.099 0.000 0.884 83 D CB 0.447 41.138 40.800 -0.182 0.000 1.001 83 D HN 0.129 nan 8.370 nan 0.000 0.506 84 Y N 1.609 121.877 120.300 -0.054 0.000 2.359 84 Y HA 0.253 4.803 4.550 0.000 0.000 0.334 84 Y C 0.785 176.595 175.900 -0.150 0.000 1.058 84 Y CA -0.334 57.688 58.100 -0.129 0.000 1.244 84 Y CB 0.737 39.117 38.460 -0.133 0.000 1.187 84 Y HN -0.236 nan 8.280 nan 0.000 0.510 85 E N 1.559 121.666 120.200 -0.155 0.000 2.343 85 E HA 0.361 4.711 4.350 0.000 0.000 0.269 85 E C -1.169 175.334 176.600 -0.163 0.000 1.047 85 E CA -0.475 55.829 56.400 -0.160 0.000 0.874 85 E CB 0.875 30.414 29.700 -0.269 0.000 1.033 85 E HN 0.381 nan 8.360 nan 0.000 0.409 86 V N 5.623 125.482 119.914 -0.092 0.000 2.488 86 V HA 0.043 4.163 4.120 0.000 0.000 0.277 86 V C 0.734 176.770 176.094 -0.097 0.000 1.046 86 V CA 0.007 62.255 62.300 -0.087 0.000 0.986 86 V CB 1.071 32.863 31.823 -0.050 0.000 0.989 86 V HN 0.716 nan 8.190 nan 0.000 0.475 87 L N 5.455 126.610 121.223 -0.114 0.000 2.262 87 L HA 0.436 4.776 4.340 0.000 0.000 0.197 87 L C 0.557 177.402 176.870 -0.041 0.000 1.073 87 L CA 1.196 55.992 54.840 -0.073 0.000 0.800 87 L CB 0.313 42.317 42.059 -0.092 0.000 0.987 87 L HN 0.539 nan 8.230 nan 0.000 0.470 88 L N 0.471 121.653 121.223 -0.069 0.000 2.294 88 L HA 0.454 4.794 4.340 0.000 0.000 0.283 88 L C -0.397 176.406 176.870 -0.112 0.000 1.015 88 L CA -0.440 54.327 54.840 -0.123 0.000 0.831 88 L CB 1.175 43.090 42.059 -0.241 0.000 1.217 88 L HN -0.103 nan 8.230 nan 0.000 0.420 89 V N 4.984 124.850 119.914 -0.079 0.000 3.032 89 V HA 0.062 4.182 4.120 0.000 0.000 0.307 89 V C 0.681 176.749 176.094 -0.043 0.000 1.097 89 V CA 0.083 62.353 62.300 -0.050 0.000 1.191 89 V CB 0.949 32.757 31.823 -0.025 0.000 0.964 89 V HN 0.949 nan 8.190 nan 0.000 0.494 90 T N 5.901 120.442 114.554 -0.021 0.000 2.656 90 T HA 0.003 4.353 4.350 0.000 0.000 0.263 90 T C 0.095 174.868 174.700 0.121 0.000 1.017 90 T CA 0.547 62.665 62.100 0.029 0.000 1.216 90 T CB -0.339 68.493 68.868 -0.060 0.000 0.989 90 T HN 0.839 nan 8.240 nan 0.000 0.507 91 S N 2.808 118.633 115.700 0.210 0.000 2.501 91 S HA 0.498 4.968 4.470 0.000 0.000 0.301 91 S C 0.192 175.055 174.600 0.438 0.000 1.096 91 S CA -0.822 57.535 58.200 0.261 0.000 1.063 91 S CB 1.903 65.184 63.200 0.136 0.000 1.042 91 S HN 0.634 nan 8.310 nan 0.000 0.494 92 S N 0.577 116.433 115.700 0.260 0.000 2.565 92 S HA 0.555 5.025 4.470 0.000 0.000 0.274 92 S C -0.402 174.157 174.600 -0.068 0.000 1.309 92 S CA -0.396 57.867 58.200 0.106 0.000 1.043 92 S CB 0.009 63.222 63.200 0.020 0.000 0.939 92 S HN 0.648 nan 8.310 nan 0.000 0.504 93 F N 1.978 121.860 119.950 -0.113 0.000 2.880 93 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 93 F C 0.305 176.036 175.800 -0.115 0.000 1.054 93 F CA -0.241 57.718 58.000 -0.069 0.000 1.151 93 F CB 0.696 39.672 39.000 -0.040 0.000 1.066 93 F HN 0.372 nan 8.300 nan 0.000 0.566 94 M N 0.321 119.896 119.600 -0.041 0.000 2.373 94 M HA 0.280 4.760 4.480 0.000 0.000 0.290 94 M C -0.644 175.542 176.300 -0.190 0.000 1.143 94 M CA -0.522 54.723 55.300 -0.092 0.000 0.949 94 M CB 1.696 34.255 32.600 -0.068 0.000 1.756 94 M HN -0.013 nan 8.290 nan 0.000 0.494 95 S N 3.052 118.641 115.700 -0.185 0.000 2.645 95 S HA 0.578 5.048 4.470 0.000 0.000 0.266 95 S C -2.422 171.938 174.600 -0.401 0.000 1.258 95 S CA -0.980 57.056 58.200 -0.275 0.000 0.990 95 S CB 0.852 63.931 63.200 -0.201 0.000 0.967 95 S HN 0.530 nan 8.310 nan 0.000 0.556 96 P HA -0.054 nan 4.420 nan 0.000 0.215 96 P C 1.544 178.663 177.300 -0.301 0.000 1.157 96 P CA 1.533 64.144 63.100 -0.815 0.000 0.868 96 P CB -0.220 30.977 31.700 -0.837 0.000 0.788 97 S N 0.001 115.566 115.700 -0.225 0.000 2.356 97 S HA -0.192 4.278 4.470 0.000 0.000 0.223 97 S C 1.826 176.370 174.600 -0.094 0.000 1.032 97 S CA 1.367 59.492 58.200 -0.125 0.000 1.005 97 S CB -1.040 62.097 63.200 -0.105 0.000 0.867 97 S HN 0.341 nan 8.310 nan 0.000 0.449 98 E N 1.420 121.557 120.200 -0.105 0.000 2.072 98 E HA -0.064 4.286 4.350 0.000 0.000 0.191 98 E C 2.322 178.887 176.600 -0.059 0.000 0.985 98 E CA 1.222 57.577 56.400 -0.074 0.000 0.801 98 E CB -0.221 29.433 29.700 -0.077 0.000 0.750 98 E HN 0.358 nan 8.360 nan 0.000 0.452 99 S N 0.691 116.350 115.700 -0.069 0.000 2.370 99 S HA -0.161 4.309 4.470 0.000 0.000 0.226 99 S C 1.869 176.464 174.600 -0.008 0.000 1.033 99 S CA 1.040 59.226 58.200 -0.023 0.000 1.011 99 S CB -0.155 63.082 63.200 0.061 0.000 0.852 99 S HN 0.208 nan 8.310 nan 0.000 0.457 100 R N 0.974 121.467 120.500 -0.012 0.000 2.092 100 R HA -0.041 4.299 4.340 0.000 0.000 0.231 100 R C 2.566 178.860 176.300 -0.011 0.000 1.119 100 R CA 1.628 57.726 56.100 -0.003 0.000 0.970 100 R CB -0.301 29.993 30.300 -0.010 0.000 0.864 100 R HN 0.541 nan 8.270 nan 0.000 0.440 101 S N -1.525 114.162 115.700 -0.022 0.000 2.524 101 S HA 0.134 4.604 4.470 0.000 0.000 0.216 101 S C 1.307 175.897 174.600 -0.016 0.000 0.987 101 S CA 0.362 58.551 58.200 -0.019 0.000 0.909 101 S CB 0.992 64.178 63.200 -0.024 0.000 0.781 101 S HN 0.471 nan 8.310 nan 0.000 0.521 102 G N 1.080 109.869 108.800 -0.019 0.000 2.137 102 G HA2 -0.227 3.733 3.960 0.000 0.000 0.237 102 G HA3 -0.227 3.733 3.960 0.000 0.000 0.237 102 G C -0.037 174.853 174.900 -0.018 0.000 1.002 102 G CA 0.079 45.169 45.100 -0.016 0.000 0.702 102 G HN 0.662 nan 8.290 nan 0.000 0.515 103 S N 0.150 115.836 115.700 -0.023 0.000 2.545 103 S HA 0.490 4.960 4.470 0.000 0.000 0.275 103 S C 0.679 175.267 174.600 -0.021 0.000 1.299 103 S CA 0.111 58.298 58.200 -0.022 0.000 1.048 103 S CB 0.850 64.033 63.200 -0.028 0.000 0.938 103 S HN 0.694 nan 8.310 nan 0.000 0.496 104 N N 1.250 119.942 118.700 -0.013 0.000 2.696 104 N HA -0.115 4.625 4.740 0.000 0.000 0.256 104 N C -2.627 172.885 175.510 0.003 0.000 1.031 104 N CA 0.315 53.362 53.050 -0.005 0.000 0.730 104 N CB -0.847 37.633 38.487 -0.012 0.000 0.894 104 N HN 0.420 nan 8.380 nan 0.000 0.544 105 P HA 0.064 nan 4.420 nan 0.000 0.245 105 P C -0.133 177.177 177.300 0.017 0.000 1.203 105 P CA 0.829 63.931 63.100 0.003 0.000 0.792 105 P CB 0.363 32.058 31.700 -0.008 0.000 0.997 106 N N -0.905 117.813 118.700 0.029 0.000 2.204 106 N HA 0.093 4.833 4.740 0.000 0.000 0.219 106 N C 0.394 175.947 175.510 0.073 0.000 1.151 106 N CA -0.436 52.639 53.050 0.043 0.000 0.867 106 N CB 0.096 38.608 38.487 0.043 0.000 1.043 106 N HN -0.069 nan 8.380 nan 0.000 0.516 107 R N 2.005 122.558 120.500 0.088 0.000 2.504 107 R HA 0.020 4.360 4.340 0.000 0.000 0.291 107 R C -0.488 175.918 176.300 0.176 0.000 0.974 107 R CA 0.185 56.351 56.100 0.110 0.000 1.077 107 R CB 0.270 30.633 30.300 0.104 0.000 0.926 107 R HN -0.054 nan 8.270 nan 0.000 0.407 108 V N 5.581 125.570 119.914 0.126 0.000 2.435 108 V HA 0.533 4.653 4.120 0.000 0.000 0.290 108 V C -0.684 175.449 176.094 0.066 0.000 1.030 108 V CA -0.611 61.769 62.300 0.135 0.000 0.881 108 V CB 1.411 33.342 31.823 0.181 0.000 0.983 108 V HN 0.837 nan 8.190 nan 0.000 0.445 109 R N 6.049 126.597 120.500 0.079 0.000 2.561 109 R HA 0.536 4.876 4.340 0.000 0.000 0.297 109 R C -0.883 175.215 176.300 -0.336 0.000 0.969 109 R CA -0.730 55.229 56.100 -0.235 0.000 0.879 109 R CB 2.351 32.338 30.300 -0.522 0.000 1.178 109 R HN 0.793 nan 8.270 nan 0.000 0.445 110 M N 3.229 122.551 119.600 -0.464 0.000 2.300 110 M HA 0.448 4.928 4.480 0.000 0.000 0.348 110 M C -1.516 174.430 176.300 -0.589 0.000 1.151 110 M CA -0.449 54.664 55.300 -0.311 0.000 1.046 110 M CB 0.903 33.432 32.600 -0.119 0.000 1.647 110 M HN 0.520 nan 8.290 nan 0.000 0.451 111 F N 2.855 122.837 119.950 0.054 0.000 2.513 111 F HA 0.482 5.009 4.527 -0.000 0.000 0.358 111 F C 0.726 176.546 175.800 0.035 0.000 1.118 111 F CA -0.729 57.294 58.000 0.039 0.000 1.037 111 F CB 1.149 40.182 39.000 0.056 0.000 1.276 111 F HN 0.624 nan 8.300 nan 0.000 0.446 112 G N 2.352 111.222 108.800 0.116 0.000 2.588 112 G HA2 0.307 4.267 3.960 0.000 0.000 0.278 112 G HA3 0.307 4.267 3.960 0.000 0.000 0.278 112 G C -1.824 173.067 174.900 -0.015 0.000 1.307 112 G CA -1.273 43.843 45.100 0.027 0.000 1.016 112 G HN 0.338 nan 8.290 nan 0.000 0.503 113 P HA -0.064 nan 4.420 nan 0.000 0.219 113 P C 1.256 178.536 177.300 -0.034 0.000 1.146 113 P CA 1.460 64.464 63.100 -0.160 0.000 0.808 113 P CB 0.110 31.637 31.700 -0.289 0.000 0.779 114 D N -0.376 120.018 120.400 -0.010 0.000 2.317 114 D HA -0.105 4.535 4.640 0.000 0.000 0.211 114 D C 1.263 177.591 176.300 0.047 0.000 0.966 114 D CA 0.867 54.878 54.000 0.019 0.000 0.876 114 D CB -0.393 40.417 40.800 0.017 0.000 0.927 114 D HN 0.218 nan 8.370 nan 0.000 0.519 115 K N 0.004 120.451 120.400 0.079 0.000 2.367 115 K HA 0.237 4.557 4.320 0.000 0.000 0.194 115 K C 0.738 177.402 176.600 0.107 0.000 1.027 115 K CA -0.096 56.268 56.287 0.128 0.000 1.075 115 K CB 0.993 33.638 32.500 0.242 0.000 0.845 115 K HN 0.160 nan 8.250 nan 0.000 0.529 116 L N 1.687 122.958 121.223 0.079 0.000 2.399 116 L HA 0.238 4.578 4.340 0.000 0.000 0.265 116 L C 0.438 177.333 176.870 0.043 0.000 1.089 116 L CA -1.099 53.773 54.840 0.053 0.000 0.802 116 L CB 1.184 43.283 42.059 0.066 0.000 1.180 116 L HN -0.168 nan 8.230 nan 0.000 0.454 117 V N 0.368 120.301 119.914 0.033 0.000 2.521 117 V HA 0.164 4.284 4.120 0.000 0.000 0.286 117 V C 1.049 177.178 176.094 0.058 0.000 1.034 117 V CA -0.064 62.258 62.300 0.037 0.000 1.045 117 V CB 0.734 32.572 31.823 0.024 0.000 0.974 117 V HN 0.771 nan 8.190 nan 0.000 0.480 118 R N 3.461 123.995 120.500 0.058 0.000 2.240 118 R HA 0.207 4.547 4.340 0.000 0.000 0.203 118 R C 2.245 178.596 176.300 0.085 0.000 1.011 118 R CA 1.151 57.292 56.100 0.069 0.000 1.007 118 R CB -0.151 30.181 30.300 0.053 0.000 0.911 118 R HN 0.974 nan 8.270 nan 0.000 0.468 119 A N 0.892 123.762 122.820 0.084 0.000 1.855 119 A HA -0.111 4.209 4.320 0.000 0.000 0.215 119 A C 2.273 179.956 177.584 0.165 0.000 1.191 119 A CA 1.729 53.826 52.037 0.100 0.000 0.613 119 A CB -0.667 18.383 19.000 0.083 0.000 0.829 119 A HN 0.372 nan 8.150 nan 0.000 0.442 120 A N -0.351 122.579 122.820 0.183 0.000 1.897 120 A HA 0.265 4.585 4.320 0.000 0.000 0.215 120 A C 2.408 180.224 177.584 0.388 0.000 1.181 120 A CA 1.767 53.989 52.037 0.308 0.000 0.620 120 A CB -0.916 18.143 19.000 0.099 0.000 0.821 120 A HN 1.092 nan 8.150 nan 0.000 0.443 121 A N -0.726 122.230 122.820 0.227 0.000 2.172 121 A HA -0.035 4.285 4.320 0.000 0.000 0.216 121 A C 1.815 179.518 177.584 0.198 0.000 1.154 121 A CA 1.811 53.976 52.037 0.213 0.000 0.701 121 A CB -0.328 18.749 19.000 0.128 0.000 0.789 121 A HN 0.503 nan 8.150 nan 0.000 0.465 122 E N 0.206 120.508 120.200 0.169 0.000 2.158 122 E HA 0.016 4.366 4.350 0.000 0.000 0.191 122 E C 0.624 177.258 176.600 0.056 0.000 0.982 122 E CA 0.818 57.279 56.400 0.101 0.000 0.823 122 E CB 0.041 29.785 29.700 0.073 0.000 0.766 122 E HN 0.654 nan 8.360 nan 0.000 0.468 123 K N -0.193 120.239 120.400 0.053 0.000 2.209 123 K HA 0.438 4.758 4.320 0.000 0.000 0.238 123 K C -0.198 176.176 176.600 -0.376 0.000 1.028 123 K CA -0.664 55.490 56.287 -0.222 0.000 0.935 123 K CB 0.975 33.195 32.500 -0.465 0.000 1.162 123 K HN -0.136 nan 8.250 nan 0.000 0.485 124 R N 0.318 120.439 120.500 -0.630 0.000 2.532 124 R HA 0.407 4.747 4.340 0.000 0.000 0.295 124 R C -1.029 174.799 176.300 -0.786 0.000 0.968 124 R CA -0.638 55.172 56.100 -0.485 0.000 0.916 124 R CB 0.940 31.096 30.300 -0.239 0.000 1.124 124 R HN 0.532 nan 8.270 nan 0.000 0.463 125 W N 0.348 121.634 121.300 -0.022 0.000 3.032 125 W HA 0.256 4.916 4.660 0.000 0.000 0.341 125 W C 0.126 176.614 176.519 -0.052 0.000 1.202 125 W CA -0.583 56.736 57.345 -0.042 0.000 1.132 125 W CB 0.953 30.385 29.460 -0.047 0.000 1.465 125 W HN 0.626 nan 8.180 nan 0.000 0.576 126 D N -1.030 119.489 120.400 0.198 0.000 2.516 126 D HA 0.164 4.804 4.640 0.000 0.000 0.241 126 D C 0.212 176.536 176.300 0.040 0.000 1.246 126 D CA -0.110 53.937 54.000 0.078 0.000 0.808 126 D CB 0.313 41.140 40.800 0.045 0.000 1.147 126 D HN 0.049 nan 8.370 nan 0.000 0.527 127 R N 0.295 120.838 120.500 0.071 0.000 2.750 127 R HA 0.729 5.069 4.340 0.000 0.000 0.281 127 R C -1.233 175.058 176.300 -0.014 0.000 0.972 127 R CA -0.879 55.243 56.100 0.036 0.000 0.912 127 R CB 2.860 33.227 30.300 0.111 0.000 1.187 127 R HN -0.105 nan 8.270 nan 0.000 0.464 128 V N 2.388 122.247 119.914 -0.093 0.000 2.567 128 V HA 0.305 4.425 4.120 0.000 0.000 0.298 128 V C -0.494 175.485 176.094 -0.190 0.000 1.047 128 V CA -0.847 61.326 62.300 -0.212 0.000 0.880 128 V CB 2.291 33.814 31.823 -0.500 0.000 1.009 128 V HN 0.573 nan 8.190 nan 0.000 0.429 129 K N 5.450 125.716 120.400 -0.223 0.000 2.265 129 K HA 0.713 5.033 4.320 0.000 0.000 0.267 129 K C -1.207 175.292 176.600 -0.168 0.000 0.994 129 K CA -0.534 55.560 56.287 -0.321 0.000 0.860 129 K CB 1.148 33.235 32.500 -0.688 0.000 1.099 129 K HN 0.645 nan 8.250 nan 0.000 0.448 130 I N 4.718 125.226 120.570 -0.104 0.000 2.362 130 I HA 0.245 4.415 4.170 0.000 0.000 0.289 130 I C -0.746 175.405 176.117 0.057 0.000 0.994 130 I CA -1.146 60.160 61.300 0.010 0.000 1.158 130 I CB 1.868 39.922 38.000 0.091 0.000 1.315 130 I HN 0.218 nan 8.210 nan 0.000 0.451 131 V N 5.461 125.404 119.914 0.048 0.000 2.417 131 V HA 0.370 4.490 4.120 0.000 0.000 0.291 131 V C -0.285 175.875 176.094 0.111 0.000 1.024 131 V CA -0.482 61.866 62.300 0.080 0.000 0.861 131 V CB 1.494 33.328 31.823 0.018 0.000 0.985 131 V HN 0.806 nan 8.190 nan 0.000 0.436 132 C N 3.518 122.918 119.300 0.167 0.000 2.417 132 C HA 0.785 5.245 4.460 0.000 0.000 0.324 132 C C 0.535 175.686 174.990 0.267 0.000 1.240 132 C CA -0.420 58.710 59.018 0.188 0.000 1.632 132 C CB 1.255 29.108 27.740 0.188 0.000 2.241 132 C HN 0.891 nan 8.230 nan 0.000 0.499 133 S N 1.483 117.258 115.700 0.124 0.000 2.536 133 S HA 0.683 5.153 4.470 0.000 0.000 0.298 133 S C -0.850 173.497 174.600 -0.422 0.000 1.083 133 S CA -0.397 57.784 58.200 -0.032 0.000 0.995 133 S CB 1.710 64.953 63.200 0.072 0.000 1.058 133 S HN 0.725 nan 8.310 nan 0.000 0.488 134 Q N 1.797 121.177 119.800 -0.699 0.000 3.412 134 Q HA 0.394 4.734 4.340 0.000 0.000 0.219 134 Q C -2.648 173.074 176.000 -0.463 0.000 0.913 134 Q CA -1.542 53.814 55.803 -0.745 0.000 0.722 134 Q CB 1.071 28.997 28.738 -1.355 0.000 1.385 134 Q HN 0.254 nan 8.270 nan 0.000 0.461 135 P HA 0.056 nan 4.420 nan 0.000 0.240 135 P C -0.018 177.048 177.300 -0.390 0.000 1.190 135 P CA 0.591 63.428 63.100 -0.437 0.000 0.781 135 P CB 0.200 31.571 31.700 -0.549 0.000 0.931 136 Y N -0.955 119.303 120.300 -0.069 0.000 2.500 136 Y HA 0.322 4.872 4.550 -0.000 0.000 0.270 136 Y C 1.019 176.882 175.900 -0.062 0.000 1.134 136 Y CA -0.047 58.019 58.100 -0.055 0.000 1.293 136 Y CB 0.128 38.549 38.460 -0.065 0.000 1.063 136 Y HN -0.117 nan 8.280 nan 0.000 0.534 137 S N -0.244 115.466 115.700 0.016 0.000 2.603 137 S HA 0.425 4.895 4.470 0.000 0.000 0.274 137 S C -0.457 174.130 174.600 -0.020 0.000 1.168 137 S CA -0.818 57.384 58.200 0.003 0.000 0.963 137 S CB 1.023 64.226 63.200 0.005 0.000 1.078 137 S HN 0.230 nan 8.310 nan 0.000 0.477 138 K N 2.322 122.725 120.400 0.004 0.000 2.414 138 K HA 0.241 4.561 4.320 0.000 0.000 0.204 138 K C 0.073 176.692 176.600 0.030 0.000 1.026 138 K CA -0.214 56.085 56.287 0.021 0.000 1.108 138 K CB 0.377 32.886 32.500 0.016 0.000 0.855 138 K HN 0.491 nan 8.250 nan 0.000 0.517 139 D N 0.500 120.915 120.400 0.024 0.000 2.234 139 D HA -0.013 4.627 4.640 0.000 0.000 0.205 139 D C 0.154 176.471 176.300 0.028 0.000 0.962 139 D CA 0.829 54.842 54.000 0.022 0.000 0.855 139 D CB 0.381 41.190 40.800 0.015 0.000 0.951 139 D HN -0.049 nan 8.370 nan 0.000 0.500 140 S N -0.109 115.618 115.700 0.044 0.000 2.588 140 S HA 0.505 4.975 4.470 0.000 0.000 0.275 140 S C -2.694 171.956 174.600 0.084 0.000 1.130 140 S CA -1.236 56.991 58.200 0.045 0.000 0.855 140 S CB 2.564 65.782 63.200 0.030 0.000 1.116 140 S HN -0.183 nan 8.310 nan 0.000 0.472 141 P HA 0.450 nan 4.420 nan 0.000 0.271 141 P C -0.974 176.321 177.300 -0.008 0.000 1.218 141 P CA -0.202 62.876 63.100 -0.037 0.000 0.780 141 P CB 0.132 31.779 31.700 -0.089 0.000 0.901 142 F N -0.749 119.081 119.950 -0.199 0.000 2.664 142 F HA 0.915 5.442 4.527 0.000 0.000 0.317 142 F C 0.163 175.732 175.800 -0.386 0.000 1.108 142 F CA -0.565 57.292 58.000 -0.238 0.000 0.957 142 F CB 1.201 40.090 39.000 -0.186 0.000 1.365 142 F HN 0.593 nan 8.300 nan 0.000 0.475 143 G N 0.474 109.110 108.800 -0.274 0.000 2.485 143 G HA2 0.406 4.366 3.960 0.000 0.000 0.182 143 G HA3 0.406 4.366 3.960 0.000 0.000 0.182 143 G C -2.304 172.422 174.900 -0.291 0.000 1.172 143 G CA -0.823 43.925 45.100 -0.587 0.000 0.996 143 G HN 0.797 nan 8.290 nan 0.000 0.496 144 L N 0.377 121.465 121.223 -0.225 0.000 2.341 144 L HA 0.597 4.938 4.340 0.000 0.000 0.267 144 L C 1.403 178.268 176.870 -0.009 0.000 1.009 144 L CA -0.585 54.205 54.840 -0.084 0.000 0.819 144 L CB 2.124 44.203 42.059 0.034 0.000 1.323 144 L HN 0.613 nan 8.230 nan 0.000 0.425 145 S N 1.058 116.743 115.700 -0.025 0.000 2.404 145 S HA 0.199 4.669 4.470 0.000 0.000 0.223 145 S C -0.072 174.687 174.600 0.266 0.000 1.040 145 S CA 0.444 58.714 58.200 0.117 0.000 0.957 145 S CB 0.254 63.553 63.200 0.164 0.000 0.826 145 S HN 0.465 nan 8.310 nan 0.000 0.491 146 F N -1.355 118.641 119.950 0.075 0.000 2.779 146 F HA 0.790 5.318 4.527 0.000 0.000 0.316 146 F C -1.299 174.521 175.800 0.033 0.000 1.164 146 F CA -1.230 56.809 58.000 0.065 0.000 0.924 146 F CB 1.538 40.574 39.000 0.060 0.000 1.348 146 F HN -0.187 nan 8.300 nan 0.000 0.467 147 V N 1.484 121.523 119.914 0.208 0.000 2.817 147 V HA 0.627 4.747 4.120 0.000 0.000 0.303 147 V C -1.508 174.582 176.094 -0.007 0.000 1.151 147 V CA -0.554 61.727 62.300 -0.032 0.000 0.929 147 V CB 2.290 34.046 31.823 -0.111 0.000 1.030 147 V HN 0.913 nan 8.190 nan 0.000 0.427 148 R N 5.093 125.492 120.500 -0.169 0.000 2.476 148 R HA 0.586 4.926 4.340 0.000 0.000 0.305 148 R C -1.714 174.246 176.300 -0.566 0.000 0.965 148 R CA -0.371 55.592 56.100 -0.229 0.000 0.867 148 R CB 1.953 32.242 30.300 -0.018 0.000 1.176 148 R HN 0.601 nan 8.270 nan 0.000 0.447 149 F N 2.319 122.164 119.950 -0.174 0.000 2.422 149 F HA 0.439 4.966 4.527 -0.000 0.000 0.333 149 F C 0.748 176.355 175.800 -0.322 0.000 1.095 149 F CA -0.486 57.440 58.000 -0.125 0.000 1.038 149 F CB 1.298 40.293 39.000 -0.008 0.000 1.156 149 F HN 0.235 nan 8.300 nan 0.000 0.483 150 H N 0.060 119.310 119.070 0.301 0.000 2.679 150 H HA 0.376 4.932 4.556 -0.000 0.000 0.360 150 H C -0.652 174.815 175.328 0.233 0.000 1.105 150 H CA -0.863 55.318 56.048 0.221 0.000 1.196 150 H CB 2.094 31.970 29.762 0.190 0.000 1.636 150 H HN 0.636 nan 8.280 nan 0.000 0.531 151 S N 2.451 118.313 115.700 0.271 0.000 2.652 151 S HA 0.388 4.858 4.470 0.000 0.000 0.270 151 S C -2.650 172.027 174.600 0.129 0.000 1.243 151 S CA -1.501 56.820 58.200 0.201 0.000 0.999 151 S CB 1.245 64.522 63.200 0.129 0.000 0.973 151 S HN 0.297 nan 8.310 nan 0.000 0.544 152 P HA 0.293 nan 4.420 nan 0.000 0.267 152 P C -2.260 174.961 177.300 -0.132 0.000 1.200 152 P CA -0.718 62.324 63.100 -0.097 0.000 0.772 152 P CB -0.495 31.238 31.700 0.055 0.000 0.855 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 153 P CB 0.000 31.598 31.700 -0.170 0.000 0.726