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 2bdh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 I N 5.001 125.592 120.570 0.035 0.000 2.336 17 I HA 0.347 4.520 4.170 0.004 0.000 0.292 17 I C 0.649 176.784 176.117 0.029 0.000 0.991 17 I CA -0.423 60.897 61.300 0.032 0.000 1.227 17 I CB 0.495 38.515 38.000 0.034 0.000 1.366 17 I HN 0.665 nan 8.210 nan 0.000 0.466 18 N N 2.939 121.655 118.700 0.025 0.000 2.735 18 N HA -0.150 4.593 4.740 0.004 0.000 0.248 18 N C 0.463 175.985 175.510 0.020 0.000 1.083 18 N CA 1.040 54.104 53.050 0.022 0.000 0.703 18 N CB -1.005 37.496 38.487 0.023 0.000 1.005 18 N HN 0.973 nan 8.380 nan 0.000 0.550 19 G N -1.041 107.769 108.800 0.017 0.000 2.782 19 G HA2 0.738 4.701 3.960 0.004 0.000 0.201 19 G HA3 0.738 4.701 3.960 0.004 0.000 0.201 19 G C -0.252 174.655 174.900 0.010 0.000 1.374 19 G CA -0.223 44.885 45.100 0.012 0.000 1.039 19 G HN 0.219 nan 8.290 nan 0.000 0.576 20 E N -1.480 118.723 120.200 0.005 0.000 2.435 20 E HA 0.195 4.547 4.350 0.004 0.000 0.272 20 E C -1.688 174.917 176.600 0.008 0.000 1.031 20 E CA -0.800 55.606 56.400 0.010 0.000 0.872 20 E CB 1.667 31.375 29.700 0.012 0.000 1.588 20 E HN 0.312 nan 8.360 nan 0.000 0.460 21 D N 1.342 121.756 120.400 0.024 0.000 2.325 21 D HA 0.149 4.791 4.640 0.004 0.000 0.251 21 D C -0.177 176.165 176.300 0.071 0.000 1.196 21 D CA 0.005 54.036 54.000 0.052 0.000 0.866 21 D CB 0.412 41.264 40.800 0.086 0.000 1.101 21 D HN 0.309 nan 8.370 nan 0.000 0.476 22 c N 1.798 120.443 118.600 0.075 0.000 2.702 22 c HA -0.000 4.572 4.570 0.004 0.000 0.411 22 c C 1.386 175.512 174.090 0.061 0.000 1.286 22 c CA -0.190 56.172 56.329 0.056 0.000 1.979 22 c CB -0.068 42.454 42.510 0.019 0.000 2.728 22 c HN 0.497 nan 8.230 nan 0.000 0.652 23 S N 3.707 119.389 115.700 -0.030 0.000 2.525 23 S HA 0.107 4.579 4.470 0.004 0.000 0.285 23 S C -2.164 172.287 174.600 -0.248 0.000 1.283 23 S CA -0.330 57.803 58.200 -0.111 0.000 1.072 23 S CB 0.190 63.346 63.200 -0.074 0.000 0.867 23 S HN 0.545 nan 8.310 nan 0.000 0.492 24 P HA -0.104 nan 4.420 nan 0.000 0.248 24 P C -0.221 176.831 177.300 -0.413 0.000 1.127 24 P CA 0.940 63.524 63.100 -0.860 0.000 0.801 24 P CB -0.250 31.074 31.700 -0.626 0.000 0.732 25 H N 0.581 119.567 119.070 -0.140 0.000 2.839 25 H HA -0.127 4.432 4.556 0.004 0.000 0.298 25 H C 1.098 176.321 175.328 -0.175 0.000 1.224 25 H CA 1.046 57.026 56.048 -0.113 0.000 1.144 25 H CB -1.989 27.716 29.762 -0.094 0.000 1.372 25 H HN 0.519 nan 8.280 nan 0.000 0.408 26 S N -0.881 114.760 115.700 -0.098 0.000 2.496 26 S HA -0.009 4.463 4.470 0.004 0.000 0.224 26 S C 0.945 175.362 174.600 -0.306 0.000 0.996 26 S CA 0.274 58.397 58.200 -0.129 0.000 0.927 26 S CB 0.512 63.668 63.200 -0.073 0.000 0.774 26 S HN 0.320 nan 8.310 nan 0.000 0.524 27 Q N 1.458 120.969 119.800 -0.482 0.000 2.849 27 Q HA 0.312 4.655 4.340 0.004 0.000 0.289 27 Q C -2.416 172.852 176.000 -1.220 0.000 1.012 27 Q CA -1.845 53.279 55.803 -1.131 0.000 0.899 27 Q CB 0.981 29.346 28.738 -0.621 0.000 1.235 27 Q HN 0.355 nan 8.270 nan 0.000 0.457 28 P HA -0.103 nan 4.420 nan 0.000 0.236 28 P C 0.197 177.308 177.300 -0.314 0.000 1.172 28 P CA 0.746 63.549 63.100 -0.495 0.000 0.759 28 P CB -0.152 31.388 31.700 -0.266 0.000 0.843 29 W N -1.332 119.991 121.300 0.038 0.000 3.107 29 W HA 0.417 5.079 4.660 0.004 0.000 0.293 29 W C 0.638 177.188 176.519 0.052 0.000 1.239 29 W CA -0.546 56.823 57.345 0.040 0.000 1.653 29 W CB -1.311 28.167 29.460 0.030 0.000 1.068 29 W HN -0.203 nan 8.180 nan 0.000 0.615 30 Q N 2.750 122.460 119.800 -0.149 0.000 2.315 30 Q HA 0.394 4.736 4.340 0.004 0.000 0.289 30 Q C -0.377 175.695 176.000 0.121 0.000 1.044 30 Q CA 0.747 56.550 55.803 -0.000 0.000 0.920 30 Q CB 0.852 29.474 28.738 -0.193 0.000 1.214 30 Q HN 0.288 nan 8.270 nan 0.000 0.392 31 A N 2.647 125.576 122.820 0.183 0.000 2.469 31 A HA 0.934 5.256 4.320 0.004 0.000 0.299 31 A C -1.496 176.256 177.584 0.282 0.000 1.098 31 A CA -0.231 51.925 52.037 0.200 0.000 0.737 31 A CB 1.754 20.826 19.000 0.119 0.000 1.312 31 A HN 0.898 nan 8.150 nan 0.000 0.414 32 A N 0.528 123.458 122.820 0.183 0.000 2.371 32 A HA 0.709 5.032 4.320 0.004 0.000 0.311 32 A C -1.554 175.987 177.584 -0.072 0.000 1.068 32 A CA -0.387 51.698 52.037 0.080 0.000 0.744 32 A CB 0.870 19.765 19.000 -0.175 0.000 1.239 32 A HN 0.752 nan 8.150 nan 0.000 0.435 33 L N 2.547 123.641 121.223 -0.214 0.000 2.280 33 L HA 0.571 4.914 4.340 0.004 0.000 0.287 33 L C -0.043 176.617 176.870 -0.350 0.000 1.023 33 L CA -0.316 54.325 54.840 -0.331 0.000 0.819 33 L CB 1.504 43.169 42.059 -0.656 0.000 1.212 33 L HN 0.621 nan 8.230 nan 0.000 0.420 34 V N 1.785 121.740 119.914 0.069 0.000 2.555 34 V HA 0.613 4.736 4.120 0.004 0.000 0.302 34 V C 0.426 176.742 176.094 0.369 0.000 1.038 34 V CA -0.691 61.746 62.300 0.229 0.000 0.887 34 V CB 1.956 33.812 31.823 0.055 0.000 0.991 34 V HN 0.709 nan 8.190 nan 0.000 0.434 35 M N 1.374 121.168 119.600 0.322 0.000 2.213 35 M HA 0.345 4.827 4.480 0.004 0.000 0.202 35 M C 1.497 177.801 176.300 0.008 0.000 1.507 35 M CA 0.378 55.703 55.300 0.042 0.000 1.776 35 M CB -0.102 32.396 32.600 -0.169 0.000 1.049 35 M HN 0.924 nan 8.290 nan 0.000 0.850 36 E N 1.189 121.373 120.200 -0.027 0.000 1.983 36 E HA -0.113 4.239 4.350 0.004 0.000 0.202 36 E C 1.368 177.964 176.600 -0.008 0.000 0.944 36 E CA 1.582 57.967 56.400 -0.025 0.000 0.903 36 E CB -0.275 29.404 29.700 -0.036 0.000 0.843 36 E HN 0.468 nan 8.360 nan 0.000 0.542 37 N N 0.047 118.743 118.700 -0.007 0.000 2.220 37 N HA 0.096 4.839 4.740 0.004 0.000 0.195 37 N C -0.493 175.015 175.510 -0.003 0.000 1.123 37 N CA 0.122 53.167 53.050 -0.009 0.000 0.874 37 N CB 0.394 38.873 38.487 -0.013 0.000 0.995 37 N HN 0.312 nan 8.380 nan 0.000 0.498 41 F N 2.151 122.122 119.950 0.034 0.000 2.637 41 F HA 0.584 5.113 4.527 0.003 0.000 0.284 41 F C 0.404 176.254 175.800 0.083 0.000 1.105 41 F CA -0.424 57.610 58.000 0.056 0.000 1.356 41 F CB 0.044 39.067 39.000 0.039 0.000 1.096 41 F HN 0.329 nan 8.300 nan 0.000 0.616 42 c N -0.102 118.109 118.600 -0.647 0.000 3.236 42 c HA 0.771 5.344 4.570 0.004 0.000 0.312 42 c C -0.039 173.931 174.090 -0.201 0.000 1.374 42 c CA -0.512 55.606 56.329 -0.352 0.000 1.455 42 c CB 1.477 43.734 42.510 -0.422 0.000 1.834 42 c HN 0.422 nan 8.230 nan 0.000 0.460 43 S N -0.837 114.841 115.700 -0.037 0.000 2.759 43 S HA 0.967 5.440 4.470 0.004 0.000 0.310 43 S C -0.052 174.566 174.600 0.031 0.000 1.123 43 S CA -0.192 58.053 58.200 0.074 0.000 0.959 43 S CB 1.853 65.126 63.200 0.121 0.000 1.172 43 S HN 1.225 nan 8.310 nan 0.000 0.539 44 G N -0.551 108.297 108.800 0.080 0.000 2.645 44 G HA2 0.605 4.568 3.960 0.004 0.000 0.292 44 G HA3 0.605 4.568 3.960 0.004 0.000 0.292 44 G C -2.091 172.888 174.900 0.131 0.000 1.415 44 G CA -0.486 44.658 45.100 0.073 0.000 0.785 44 G HN 0.663 nan 8.290 nan 0.000 0.483 45 V N 0.309 120.307 119.914 0.141 0.000 2.623 45 V HA 0.421 4.544 4.120 0.004 0.000 0.304 45 V C -0.592 175.615 176.094 0.188 0.000 1.054 45 V CA -0.648 61.773 62.300 0.202 0.000 0.882 45 V CB 1.629 33.561 31.823 0.183 0.000 1.002 45 V HN 0.715 nan 8.190 nan 0.000 0.424 46 L N 6.141 127.500 121.223 0.225 0.000 2.433 46 L HA 0.274 4.617 4.340 0.004 0.000 0.284 46 L C 0.945 177.934 176.870 0.198 0.000 1.120 46 L CA 0.562 55.523 54.840 0.202 0.000 0.879 46 L CB 1.148 43.321 42.059 0.191 0.000 1.232 46 L HN 0.707 nan 8.230 nan 0.000 0.454 47 V N 1.614 121.647 119.914 0.199 0.000 3.578 47 V HA 0.390 4.513 4.120 0.004 0.000 0.290 47 V C 0.149 176.385 176.094 0.237 0.000 1.376 47 V CA -0.011 62.392 62.300 0.172 0.000 1.083 47 V CB -0.731 31.178 31.823 0.143 0.000 0.911 47 V HN 0.851 nan 8.190 nan 0.000 0.433 48 H N -0.508 118.655 119.070 0.154 0.000 3.081 48 H HA 0.296 4.854 4.556 0.004 0.000 0.322 48 H C -3.121 172.309 175.328 0.170 0.000 1.266 48 H CA -0.594 55.558 56.048 0.174 0.000 1.279 48 H CB 2.166 32.083 29.762 0.257 0.000 1.954 48 H HN -0.144 nan 8.280 nan 0.000 0.530 49 P HA -0.102 nan 4.420 nan 0.000 0.222 49 P C 0.741 178.196 177.300 0.259 0.000 1.142 49 P CA 1.432 64.600 63.100 0.113 0.000 0.788 49 P CB 0.359 32.034 31.700 -0.042 0.000 0.767 50 Q N -3.260 116.899 119.800 0.598 0.000 2.140 50 Q HA 0.173 4.516 4.340 0.004 0.000 0.227 50 Q C -0.994 174.841 176.000 -0.275 0.000 0.798 50 Q CA -0.106 55.757 55.803 0.099 0.000 0.987 50 Q CB 0.443 29.189 28.738 0.013 0.000 1.161 50 Q HN 0.053 nan 8.270 nan 0.000 0.480 51 W N -0.223 121.132 121.300 0.092 0.000 2.839 51 W HA 0.641 5.301 4.660 0.001 0.000 0.334 51 W C -1.092 175.448 176.519 0.036 0.000 1.064 51 W CA -0.781 56.559 57.345 -0.009 0.000 1.236 51 W CB 1.575 30.970 29.460 -0.108 0.000 1.405 51 W HN -0.334 nan 8.180 nan 0.000 0.478 52 V N 4.583 124.609 119.914 0.187 0.000 2.555 52 V HA 0.465 4.587 4.120 0.004 0.000 0.302 52 V C -0.875 175.295 176.094 0.126 0.000 1.038 52 V CA -1.054 61.317 62.300 0.119 0.000 0.887 52 V CB 1.610 33.438 31.823 0.008 0.000 0.991 52 V HN 0.352 nan 8.190 nan 0.000 0.434 53 L N 4.165 125.464 121.223 0.127 0.000 2.317 53 L HA 0.868 5.210 4.340 0.004 0.000 0.281 53 L C -0.039 176.883 176.870 0.087 0.000 1.024 53 L CA 0.910 55.824 54.840 0.123 0.000 0.810 53 L CB 1.651 43.793 42.059 0.138 0.000 1.240 53 L HN 0.813 nan 8.230 nan 0.000 0.427 54 S N 2.923 118.665 115.700 0.070 0.000 2.790 54 S HA 0.901 5.373 4.470 0.004 0.000 0.292 54 S C -1.370 173.251 174.600 0.034 0.000 1.197 54 S CA -0.140 58.084 58.200 0.040 0.000 0.851 54 S CB 0.991 64.184 63.200 -0.013 0.000 1.217 54 S HN 1.005 nan 8.310 nan 0.000 0.526 55 A N 0.904 123.721 122.820 -0.005 0.000 2.301 55 A HA 0.735 5.057 4.320 0.004 0.000 0.298 55 A C 1.276 178.801 177.584 -0.098 0.000 1.185 55 A CA 0.165 52.197 52.037 -0.008 0.000 0.830 55 A CB 0.326 19.347 19.000 0.035 0.000 1.112 55 A HN 1.459 nan 8.150 nan 0.000 0.508 56 A N 1.899 124.632 122.820 -0.146 0.000 1.927 56 A HA -0.229 4.093 4.320 0.004 0.000 0.220 56 A C 1.741 179.134 177.584 -0.320 0.000 1.185 56 A CA 1.979 53.786 52.037 -0.382 0.000 0.639 56 A CB -1.088 17.328 19.000 -0.974 0.000 0.820 56 A HN 1.151 nan 8.150 nan 0.000 0.451 57 H N -1.995 116.950 119.070 -0.208 0.000 2.568 57 H HA 0.026 4.585 4.556 0.004 0.000 0.275 57 H C 0.891 176.314 175.328 0.159 0.000 1.028 57 H CA 1.038 57.111 56.048 0.041 0.000 1.173 57 H CB -0.887 28.977 29.762 0.170 0.000 1.335 57 H HN 0.390 nan 8.280 nan 0.000 0.614 58 c N 1.144 119.668 118.600 -0.127 0.000 2.884 58 c HA 0.180 4.752 4.570 0.004 0.000 0.287 58 c C 0.669 174.972 174.090 0.355 0.000 1.310 58 c CA -0.943 55.452 56.329 0.110 0.000 1.725 58 c CB -2.078 40.439 42.510 0.012 0.000 2.060 58 c HN 0.452 nan 8.230 nan 0.000 0.618 59 F N 2.934 122.957 119.950 0.123 0.000 2.629 59 F HA 0.274 4.803 4.527 0.003 0.000 0.369 59 F C 0.318 176.164 175.800 0.076 0.000 1.125 59 F CA 1.315 59.416 58.000 0.168 0.000 1.330 59 F CB 0.435 39.474 39.000 0.065 0.000 1.071 59 F HN 0.223 nan 8.300 nan 0.000 0.595 60 Q N 4.520 123.733 119.800 -0.978 0.000 2.353 60 Q HA 0.174 4.517 4.340 0.004 0.000 0.275 60 Q C 0.315 175.515 176.000 -1.333 0.000 1.029 60 Q CA -0.667 54.440 55.803 -1.160 0.000 0.848 60 Q CB 1.715 29.814 28.738 -1.064 0.000 1.390 60 Q HN 0.673 nan 8.270 nan 0.000 0.401 61 N N 0.216 118.385 118.700 -0.886 0.000 2.289 61 N HA -0.068 4.674 4.740 0.004 0.000 0.184 61 N C 0.213 175.486 175.510 -0.395 0.000 1.016 61 N CA 0.988 53.728 53.050 -0.515 0.000 0.872 61 N CB 0.337 38.652 38.487 -0.286 0.000 0.973 61 N HN 0.589 nan 8.380 nan 0.000 0.433 62 S N -1.077 114.305 115.700 -0.530 0.000 2.541 62 S HA 0.620 5.093 4.470 0.004 0.000 0.271 62 S C -1.284 173.026 174.600 -0.484 0.000 1.133 62 S CA -0.963 57.035 58.200 -0.336 0.000 0.876 62 S CB 1.541 64.637 63.200 -0.172 0.000 1.105 62 S HN 0.070 nan 8.310 nan 0.000 0.470 63 Y N 0.112 120.392 120.300 -0.035 0.000 2.659 63 Y HA 0.779 5.331 4.550 0.004 0.000 0.333 63 Y C 0.274 176.177 175.900 0.006 0.000 1.064 63 Y CA -0.984 57.123 58.100 0.012 0.000 1.141 63 Y CB 2.270 40.739 38.460 0.016 0.000 1.316 63 Y HN 0.738 nan 8.280 nan 0.000 0.509 64 T N 2.178 116.859 114.554 0.212 0.000 3.160 64 T HA 0.441 4.794 4.350 0.004 0.000 0.344 64 T C -0.823 173.924 174.700 0.079 0.000 0.981 64 T CA -0.418 61.744 62.100 0.102 0.000 1.170 64 T CB -0.309 68.599 68.868 0.066 0.000 1.016 64 T HN 0.324 nan 8.240 nan 0.000 0.492 65 I N 2.136 122.737 120.570 0.052 0.000 2.342 65 I HA 0.519 4.692 4.170 0.004 0.000 0.291 65 I C 1.005 177.125 176.117 0.004 0.000 1.010 65 I CA -0.505 60.807 61.300 0.019 0.000 1.308 65 I CB 1.168 39.170 38.000 0.004 0.000 1.400 65 I HN 0.643 nan 8.210 nan 0.000 0.488 66 G N 7.450 116.244 108.800 -0.010 0.000 2.347 66 G HA2 0.636 4.598 3.960 0.004 0.000 0.314 66 G HA3 0.636 4.598 3.960 0.004 0.000 0.314 66 G C -0.462 174.456 174.900 0.031 0.000 1.126 66 G CA -0.390 44.699 45.100 -0.018 0.000 0.929 66 G HN 0.424 nan 8.290 nan 0.000 0.441 70 L N 0.600 121.983 121.223 0.266 0.000 2.349 70 L HA 0.463 4.805 4.340 0.004 0.000 0.278 70 L C 1.082 178.231 176.870 0.465 0.000 0.996 70 L CA -1.096 53.948 54.840 0.340 0.000 0.825 70 L CB 1.866 44.011 42.059 0.144 0.000 1.243 70 L HN 0.301 nan 8.230 nan 0.000 0.412 71 H N 1.397 120.607 119.070 0.235 0.000 2.465 71 H HA 0.123 4.681 4.556 0.004 0.000 0.289 71 H C 0.609 176.078 175.328 0.235 0.000 1.022 71 H CA 0.705 56.787 56.048 0.056 0.000 1.340 71 H CB 0.644 30.201 29.762 -0.343 0.000 1.437 71 H HN 0.592 nan 8.280 nan 0.000 0.539 72 S N -0.132 115.631 115.700 0.106 0.000 2.566 72 S HA 0.430 4.902 4.470 0.004 0.000 0.298 72 S C -0.860 173.682 174.600 -0.097 0.000 1.083 72 S CA -1.066 57.132 58.200 -0.003 0.000 0.978 72 S CB 1.885 65.088 63.200 0.004 0.000 1.073 72 S HN 0.150 nan 8.310 nan 0.000 0.491 73 L N 2.192 123.257 121.223 -0.264 0.000 2.454 73 L HA 0.586 4.929 4.340 0.004 0.000 0.284 73 L C 0.958 177.726 176.870 -0.170 0.000 1.139 73 L CA 0.347 54.983 54.840 -0.339 0.000 0.911 73 L CB -0.306 41.473 42.059 -0.466 0.000 1.262 73 L HN 1.026 nan 8.230 nan 0.000 0.453 74 A N 0.963 123.764 122.820 -0.031 0.000 2.377 74 A HA 0.072 4.395 4.320 0.004 0.000 0.174 74 A C 1.601 179.184 177.584 -0.001 0.000 1.663 74 A CA 0.257 52.285 52.037 -0.015 0.000 1.219 74 A CB 0.125 19.110 19.000 -0.024 0.000 1.499 74 A HN 0.581 nan 8.150 nan 0.000 0.481 75 D N 0.665 121.063 120.400 -0.003 0.000 2.137 75 D HA -0.169 4.474 4.640 0.004 0.000 0.202 75 D C 1.390 177.698 176.300 0.013 0.000 0.970 75 D CA 1.257 55.258 54.000 0.002 0.000 0.837 75 D CB -0.723 40.076 40.800 -0.003 0.000 0.981 75 D HN 0.518 nan 8.370 nan 0.000 0.475 76 Q N 0.057 119.868 119.800 0.018 0.000 2.515 76 Q HA 0.020 4.362 4.340 0.004 0.000 0.212 76 Q C -0.152 175.881 176.000 0.055 0.000 0.970 76 Q CA 0.552 56.374 55.803 0.031 0.000 0.941 76 Q CB 0.269 29.026 28.738 0.032 0.000 0.998 76 Q HN 0.276 nan 8.270 nan 0.000 0.518 77 E N 0.329 120.562 120.200 0.056 0.000 2.256 77 E HA 0.149 4.502 4.350 0.004 0.000 0.243 77 E C -2.050 174.577 176.600 0.045 0.000 0.925 77 E CA -1.992 54.458 56.400 0.084 0.000 0.748 77 E CB 1.377 31.142 29.700 0.109 0.000 1.206 77 E HN -0.006 nan 8.360 nan 0.000 0.428 78 P HA -0.137 nan 4.420 nan 0.000 0.215 78 P C 0.691 177.990 177.300 -0.003 0.000 1.157 78 P CA 1.128 64.236 63.100 0.014 0.000 0.874 78 P CB 0.379 32.087 31.700 0.014 0.000 0.790 79 G N -0.540 108.250 108.800 -0.017 0.000 3.161 79 G HA2 0.445 4.408 3.960 0.004 0.000 0.328 79 G HA3 0.445 4.408 3.960 0.004 0.000 0.328 79 G C -0.720 174.143 174.900 -0.062 0.000 1.037 79 G CA -0.082 44.987 45.100 -0.051 0.000 1.416 79 G HN 0.211 nan 8.290 nan 0.000 0.486 80 S N 1.073 116.756 115.700 -0.029 0.000 2.543 80 S HA 0.513 4.986 4.470 0.004 0.000 0.273 80 S C -1.081 173.512 174.600 -0.011 0.000 1.152 80 S CA -0.965 57.225 58.200 -0.017 0.000 0.910 80 S CB 1.992 65.198 63.200 0.011 0.000 1.105 80 S HN 0.404 nan 8.310 nan 0.000 0.465 81 Q N 2.306 122.101 119.800 -0.009 0.000 2.341 81 Q HA 0.405 4.747 4.340 0.004 0.000 0.268 81 Q C -0.713 175.285 176.000 -0.005 0.000 1.013 81 Q CA -0.647 55.152 55.803 -0.007 0.000 0.798 81 Q CB 1.696 30.430 28.738 -0.007 0.000 1.253 81 Q HN 0.641 nan 8.270 nan 0.000 0.457 82 M N 3.628 123.223 119.600 -0.008 0.000 3.690 82 M HA 0.104 4.587 4.480 0.004 0.000 0.209 82 M C 0.104 176.402 176.300 -0.004 0.000 1.403 82 M CA -0.131 55.164 55.300 -0.009 0.000 1.621 82 M CB -1.026 31.565 32.600 -0.015 0.000 1.056 82 M HN 0.421 nan 8.290 nan 0.000 0.593 83 V N -0.553 119.359 119.914 -0.002 0.000 3.376 83 V HA 0.328 4.450 4.120 0.004 0.000 0.303 83 V C 0.367 176.464 176.094 0.005 0.000 1.100 83 V CA -0.326 61.972 62.300 -0.003 0.000 1.126 83 V CB 0.839 32.657 31.823 -0.009 0.000 1.085 83 V HN 0.622 nan 8.190 nan 0.000 0.480 84 E N 0.336 120.538 120.200 0.003 0.000 2.410 84 E HA 0.849 5.201 4.350 0.004 0.000 0.269 84 E C -0.607 176.000 176.600 0.013 0.000 0.937 84 E CA -0.660 55.752 56.400 0.021 0.000 0.793 84 E CB 2.326 32.034 29.700 0.014 0.000 1.314 84 E HN 1.212 nan 8.360 nan 0.000 0.447 85 A N -0.012 122.839 122.820 0.051 0.000 2.540 85 A HA 0.532 4.854 4.320 0.004 0.000 0.291 85 A C -0.508 177.144 177.584 0.113 0.000 1.083 85 A CA -0.002 52.058 52.037 0.038 0.000 0.650 85 A CB 1.040 20.032 19.000 -0.014 0.000 1.292 85 A HN 0.620 nan 8.150 nan 0.000 0.435 86 S N -0.941 114.812 115.700 0.087 0.000 2.612 86 S HA 0.285 4.758 4.470 0.004 0.000 0.278 86 S C 0.034 174.710 174.600 0.127 0.000 1.082 86 S CA 0.156 58.415 58.200 0.098 0.000 1.185 86 S CB -0.324 62.890 63.200 0.024 0.000 1.077 86 S HN 0.977 nan 8.310 nan 0.000 0.585 87 L N 3.947 125.212 121.223 0.070 0.000 2.278 87 L HA 0.634 4.976 4.340 0.004 0.000 0.287 87 L C -0.953 175.979 176.870 0.103 0.000 1.072 87 L CA -0.021 54.862 54.840 0.071 0.000 0.819 87 L CB 1.136 43.182 42.059 -0.021 0.000 1.176 87 L HN 0.488 nan 8.230 nan 0.000 0.435 88 S N 3.596 119.440 115.700 0.240 0.000 2.672 88 S HA 0.549 5.021 4.470 0.004 0.000 0.291 88 S C -0.835 173.951 174.600 0.311 0.000 1.145 88 S CA -0.848 57.526 58.200 0.289 0.000 1.013 88 S CB 1.698 65.187 63.200 0.482 0.000 1.017 88 S HN 0.232 nan 8.310 nan 0.000 0.487 89 V N 3.884 123.959 119.914 0.269 0.000 2.333 89 V HA 0.449 4.572 4.120 0.004 0.000 0.274 89 V C 0.390 176.649 176.094 0.276 0.000 1.028 89 V CA -0.634 61.817 62.300 0.252 0.000 0.851 89 V CB 0.603 32.574 31.823 0.246 0.000 1.000 89 V HN 0.832 nan 8.190 nan 0.000 0.456 90 R N 2.313 122.896 120.500 0.138 0.000 2.459 90 R HA 0.343 4.685 4.340 0.004 0.000 0.281 90 R C 0.219 176.559 176.300 0.066 0.000 1.050 90 R CA -0.797 55.330 56.100 0.044 0.000 1.055 90 R CB 0.693 30.896 30.300 -0.162 0.000 1.045 90 R HN 0.718 nan 8.270 nan 0.000 0.495 91 H N 3.845 122.796 119.070 -0.198 0.000 2.964 91 H HA 0.003 4.563 4.556 0.006 0.000 0.328 91 H C -1.666 173.544 175.328 -0.197 0.000 1.030 91 H CA -1.498 54.259 56.048 -0.485 0.000 1.445 91 H CB 1.237 30.545 29.762 -0.757 0.000 1.449 91 H HN 0.355 nan 8.280 nan 0.000 0.581 92 P HA -0.133 nan 4.420 nan 0.000 0.218 92 P C 0.501 177.880 177.300 0.131 0.000 1.146 92 P CA 1.228 64.330 63.100 0.002 0.000 0.813 92 P CB 0.396 32.055 31.700 -0.068 0.000 0.778 93 E N -2.105 118.319 120.200 0.373 0.000 2.451 93 E HA 0.044 4.396 4.350 0.004 0.000 0.194 93 E C -0.022 176.575 176.600 -0.005 0.000 1.027 93 E CA -0.595 55.883 56.400 0.131 0.000 0.914 93 E CB -0.583 29.160 29.700 0.071 0.000 1.054 93 E HN 0.332 nan 8.360 nan 0.000 0.461 94 Y N 2.334 122.596 120.300 -0.063 0.000 2.610 94 Y HA -0.072 4.480 4.550 0.004 0.000 0.332 94 Y C 1.215 177.051 175.900 -0.107 0.000 1.201 94 Y CA 0.266 58.297 58.100 -0.114 0.000 1.465 94 Y CB 0.146 38.561 38.460 -0.075 0.000 1.283 94 Y HN 0.195 nan 8.280 nan 0.000 0.563 95 N N 2.987 121.108 118.700 -0.965 0.000 2.815 95 N HA -0.272 4.470 4.740 0.004 0.000 0.247 95 N C -0.978 174.272 175.510 -0.434 0.000 1.030 95 N CA 0.912 53.458 53.050 -0.840 0.000 0.881 95 N CB -0.395 37.457 38.487 -1.058 0.000 1.134 95 N HN 0.711 nan 8.380 nan 0.000 0.582 96 R N 0.455 120.754 120.500 -0.335 0.000 2.472 96 R HA 0.338 4.680 4.340 0.004 0.000 0.294 96 R C -2.605 173.531 176.300 -0.274 0.000 1.243 96 R CA -1.165 54.791 56.100 -0.242 0.000 1.023 96 R CB 1.850 32.055 30.300 -0.158 0.000 1.157 96 R HN 0.075 nan 8.270 nan 0.000 0.530 97 P HA -0.053 nan 4.420 nan 0.000 0.271 97 P C -0.197 176.924 177.300 -0.299 0.000 1.238 97 P CA -0.690 62.247 63.100 -0.272 0.000 0.794 97 P CB 0.527 32.080 31.700 -0.245 0.000 0.959 98 L N 2.924 124.002 121.223 -0.241 0.000 2.578 98 L HA -0.083 4.260 4.340 0.004 0.000 0.279 98 L C 0.839 177.527 176.870 -0.303 0.000 1.227 98 L CA 0.874 55.554 54.840 -0.267 0.000 0.900 98 L CB -1.196 40.740 42.059 -0.204 0.000 1.144 98 L HN 0.400 nan 8.230 nan 0.000 0.496 99 L N 2.238 123.249 121.223 -0.354 0.000 5.174 99 L HA -0.308 4.035 4.340 0.004 0.000 0.420 99 L C 0.963 177.734 176.870 -0.165 0.000 0.973 99 L CA 0.729 55.380 54.840 -0.315 0.000 1.381 99 L CB -1.986 39.742 42.059 -0.553 0.000 1.819 99 L HN 0.868 nan 8.230 nan 0.000 0.645 100 A N 0.146 122.824 122.820 -0.237 0.000 2.310 100 A HA 0.480 4.802 4.320 0.004 0.000 0.260 100 A C 1.048 178.562 177.584 -0.116 0.000 1.112 100 A CA 0.737 52.647 52.037 -0.212 0.000 0.804 100 A CB -0.073 18.595 19.000 -0.554 0.000 1.081 100 A HN 0.545 nan 8.150 nan 0.000 0.499 101 N N -0.450 118.211 118.700 -0.065 0.000 2.702 101 N HA -0.186 4.556 4.740 0.004 0.000 0.255 101 N C -0.879 174.583 175.510 -0.081 0.000 0.983 101 N CA 1.219 54.172 53.050 -0.162 0.000 0.768 101 N CB -0.953 37.265 38.487 -0.449 0.000 0.918 101 N HN 0.692 nan 8.380 nan 0.000 0.540 102 D N 0.978 121.420 120.400 0.071 0.000 2.508 102 D HA 0.362 5.005 4.640 0.004 0.000 0.224 102 D C -0.226 176.073 176.300 -0.000 0.000 1.171 102 D CA -0.297 53.800 54.000 0.162 0.000 1.006 102 D CB -0.073 40.895 40.800 0.280 0.000 1.073 102 D HN 0.481 nan 8.370 nan 0.000 0.513 103 L N 0.051 121.191 121.223 -0.140 0.000 2.540 103 L HA 0.724 5.066 4.340 0.004 0.000 0.256 103 L C -1.445 175.386 176.870 -0.065 0.000 1.001 103 L CA -1.080 53.692 54.840 -0.114 0.000 0.843 103 L CB 2.157 44.087 42.059 -0.215 0.000 1.436 103 L HN 0.152 nan 8.230 nan 0.000 0.410 104 M N 2.663 122.301 119.600 0.063 0.000 2.471 104 M HA 0.541 5.023 4.480 0.004 0.000 0.284 104 M C -2.421 174.003 176.300 0.207 0.000 1.203 104 M CA -0.496 54.900 55.300 0.160 0.000 0.915 104 M CB 2.483 35.137 32.600 0.090 0.000 1.734 104 M HN 0.765 nan 8.290 nan 0.000 0.485 105 L N 5.232 126.620 121.223 0.275 0.000 2.280 105 L HA 0.565 4.907 4.340 0.004 0.000 0.287 105 L C -0.972 176.044 176.870 0.242 0.000 1.023 105 L CA -0.541 54.456 54.840 0.262 0.000 0.819 105 L CB 1.647 43.839 42.059 0.221 0.000 1.212 105 L HN 0.635 nan 8.230 nan 0.000 0.420 106 I N 3.885 124.514 120.570 0.099 0.000 2.321 106 I HA 0.283 4.455 4.170 0.004 0.000 0.291 106 I C 0.100 176.082 176.117 -0.224 0.000 0.998 106 I CA -0.528 60.702 61.300 -0.116 0.000 1.227 106 I CB 1.435 39.199 38.000 -0.394 0.000 1.368 106 I HN 0.509 nan 8.210 nan 0.000 0.466 107 K N 7.353 127.470 120.400 -0.470 0.000 2.248 107 K HA 0.460 4.783 4.320 0.004 0.000 0.281 107 K C -0.575 175.724 176.600 -0.502 0.000 1.054 107 K CA -0.558 55.165 56.287 -0.940 0.000 0.903 107 K CB 0.787 32.523 32.500 -1.274 0.000 1.077 107 K HN 0.563 nan 8.250 nan 0.000 0.474 108 L N 3.503 124.469 121.223 -0.429 0.000 2.467 108 L HA -0.005 4.337 4.340 0.004 0.000 0.270 108 L C 1.147 177.900 176.870 -0.194 0.000 1.205 108 L CA -0.267 54.439 54.840 -0.223 0.000 0.828 108 L CB 0.474 42.447 42.059 -0.143 0.000 1.101 108 L HN 0.751 nan 8.230 nan 0.000 0.479 109 D N 0.561 120.895 120.400 -0.111 0.000 2.348 109 D HA -0.035 4.607 4.640 0.004 0.000 0.216 109 D C 0.286 176.545 176.300 -0.069 0.000 0.970 109 D CA 0.986 54.936 54.000 -0.083 0.000 0.889 109 D CB 0.341 41.113 40.800 -0.046 0.000 0.912 109 D HN 0.464 nan 8.370 nan 0.000 0.524 110 E N -1.258 118.902 120.200 -0.066 0.000 2.380 110 E HA 0.216 4.568 4.350 0.004 0.000 0.281 110 E C -1.027 175.557 176.600 -0.026 0.000 0.999 110 E CA -0.501 55.876 56.400 -0.039 0.000 0.800 110 E CB 1.398 31.084 29.700 -0.023 0.000 1.228 110 E HN -0.191 nan 8.360 nan 0.000 0.436 111 S N 1.172 116.871 115.700 -0.001 0.000 2.587 111 S HA 0.498 4.970 4.470 0.004 0.000 0.260 111 S C -0.217 174.393 174.600 0.017 0.000 1.353 111 S CA 0.126 58.342 58.200 0.027 0.000 0.995 111 S CB 0.229 63.455 63.200 0.043 0.000 0.912 111 S HN 0.792 nan 8.310 nan 0.000 0.568 112 V N 0.810 120.740 119.914 0.026 0.000 2.789 112 V HA 0.503 4.625 4.120 0.004 0.000 0.311 112 V C 0.988 177.087 176.094 0.010 0.000 1.073 112 V CA -0.343 61.966 62.300 0.015 0.000 0.921 112 V CB 1.081 32.916 31.823 0.020 0.000 1.009 112 V HN 0.935 nan 8.190 nan 0.000 0.426 113 S N 1.109 116.810 115.700 0.002 0.000 2.413 113 S HA -0.230 4.242 4.470 0.004 0.000 0.237 113 S C 0.703 175.300 174.600 -0.006 0.000 1.044 113 S CA 1.614 59.812 58.200 -0.003 0.000 1.024 113 S CB -0.747 62.448 63.200 -0.008 0.000 0.829 113 S HN 1.232 nan 8.310 nan 0.000 0.475 114 E N 0.826 121.024 120.200 -0.004 0.000 3.375 114 E HA -0.126 4.226 4.350 0.004 0.000 0.160 114 E C -0.085 176.509 176.600 -0.010 0.000 1.617 114 E CA 0.338 56.736 56.400 -0.004 0.000 0.787 114 E CB -1.133 28.563 29.700 -0.007 0.000 1.087 114 E HN 0.668 nan 8.360 nan 0.000 0.375 115 S N 0.816 116.506 115.700 -0.017 0.000 2.855 115 S HA 0.472 4.944 4.470 0.004 0.000 0.308 115 S C 0.547 175.126 174.600 -0.036 0.000 1.077 115 S CA -0.164 58.018 58.200 -0.030 0.000 0.896 115 S CB 1.691 64.864 63.200 -0.044 0.000 1.339 115 S HN 0.204 nan 8.310 nan 0.000 0.602 116 D N -0.179 120.189 120.400 -0.053 0.000 2.354 116 D HA 0.119 4.761 4.640 0.004 0.000 0.209 116 D C 1.488 177.729 176.300 -0.099 0.000 1.015 116 D CA 1.382 55.349 54.000 -0.055 0.000 0.867 116 D CB 0.057 40.830 40.800 -0.044 0.000 0.933 116 D HN 0.678 nan 8.370 nan 0.000 0.520 117 T N -2.506 111.953 114.554 -0.158 0.000 3.044 117 T HA 0.340 4.692 4.350 0.004 0.000 0.260 117 T C 0.799 175.383 174.700 -0.193 0.000 1.019 117 T CA -0.294 61.633 62.100 -0.289 0.000 0.921 117 T CB 0.429 68.965 68.868 -0.554 0.000 1.053 117 T HN -0.006 nan 8.240 nan 0.000 0.533 118 I N 1.371 121.879 120.570 -0.102 0.000 2.503 118 I HA 0.532 4.704 4.170 0.004 0.000 0.282 118 I C -0.721 175.399 176.117 0.005 0.000 1.059 118 I CA -0.833 60.441 61.300 -0.044 0.000 1.081 118 I CB 1.933 39.915 38.000 -0.030 0.000 1.210 118 I HN 0.024 nan 8.210 nan 0.000 0.450 119 R N 3.916 124.447 120.500 0.052 0.000 2.651 119 R HA 0.540 4.883 4.340 0.004 0.000 0.278 119 R C -0.466 175.959 176.300 0.209 0.000 1.010 119 R CA -0.426 55.742 56.100 0.112 0.000 0.896 119 R CB 2.120 32.494 30.300 0.124 0.000 1.211 119 R HN 0.692 nan 8.270 nan 0.000 0.456 120 S N 4.178 119.969 115.700 0.153 0.000 2.592 120 S HA 0.388 4.861 4.470 0.004 0.000 0.271 120 S C 0.180 174.861 174.600 0.135 0.000 1.326 120 S CA -0.686 57.610 58.200 0.160 0.000 1.024 120 S CB 0.854 64.107 63.200 0.089 0.000 0.921 120 S HN 0.587 nan 8.310 nan 0.000 0.527 121 I N 1.621 122.234 120.570 0.073 0.000 2.797 121 I HA 0.516 4.688 4.170 0.004 0.000 0.307 121 I C -0.153 175.910 176.117 -0.090 0.000 1.033 121 I CA -0.709 60.517 61.300 -0.123 0.000 1.071 121 I CB 2.224 39.926 38.000 -0.497 0.000 1.255 121 I HN 0.984 nan 8.210 nan 0.000 0.445 122 S N 5.557 121.187 115.700 -0.117 0.000 2.585 122 S HA 0.582 5.055 4.470 0.004 0.000 0.277 122 S C -0.473 174.169 174.600 0.070 0.000 1.241 122 S CA -0.758 57.443 58.200 0.002 0.000 1.041 122 S CB 1.287 64.517 63.200 0.050 0.000 0.987 122 S HN 0.365 nan 8.310 nan 0.000 0.512 123 I N 2.039 122.666 120.570 0.095 0.000 2.441 123 I HA 0.372 4.544 4.170 0.004 0.000 0.287 123 I C 0.933 177.104 176.117 0.091 0.000 1.049 123 I CA -0.291 61.064 61.300 0.092 0.000 1.381 123 I CB 0.259 38.307 38.000 0.080 0.000 1.409 123 I HN 0.869 nan 8.210 nan 0.000 0.523 124 A N 5.351 128.199 122.820 0.046 0.000 2.573 124 A HA 0.225 4.548 4.320 0.004 0.000 0.250 124 A C 0.858 178.323 177.584 -0.198 0.000 1.049 124 A CA -0.034 51.916 52.037 -0.146 0.000 0.767 124 A CB -0.656 18.270 19.000 -0.123 0.000 0.965 124 A HN 0.840 nan 8.150 nan 0.000 0.514 128 c N 1.339 119.837 118.600 -0.170 0.000 2.335 128 c HA 0.644 5.217 4.570 0.004 0.000 0.363 128 c C -2.110 171.842 174.090 -0.230 0.000 1.198 128 c CA -0.881 55.327 56.329 -0.202 0.000 2.279 128 c CB 0.544 42.954 42.510 -0.167 0.000 2.334 128 c HN 0.623 nan 8.230 nan 0.000 0.559 129 P HA 0.143 nan 4.420 nan 0.000 0.267 129 P C -0.090 177.105 177.300 -0.175 0.000 1.195 129 P CA 0.668 63.564 63.100 -0.340 0.000 0.773 129 P CB 0.372 31.691 31.700 -0.636 0.000 0.837 133 G N 0.971 109.786 108.800 0.025 0.000 2.245 133 G HA2 -0.279 3.683 3.960 0.004 0.000 0.264 133 G HA3 -0.279 3.683 3.960 0.004 0.000 0.264 133 G C 0.400 175.310 174.900 0.016 0.000 0.985 133 G CA 0.597 45.709 45.100 0.020 0.000 0.625 133 G HN 1.375 nan 8.290 nan 0.000 0.536 134 N N 1.249 119.955 118.700 0.011 0.000 2.427 134 N HA 0.271 5.013 4.740 0.004 0.000 0.269 134 N C 0.486 176.004 175.510 0.012 0.000 1.235 134 N CA 0.989 54.041 53.050 0.003 0.000 0.934 134 N CB 0.763 39.241 38.487 -0.014 0.000 1.121 134 N HN 0.395 nan 8.380 nan 0.000 0.480 135 S N 3.605 119.312 115.700 0.012 0.000 2.498 135 S HA 0.216 4.688 4.470 0.004 0.000 0.281 135 S C 0.160 174.766 174.600 0.011 0.000 1.265 135 S CA -0.447 57.762 58.200 0.014 0.000 1.071 135 S CB -0.318 62.891 63.200 0.014 0.000 0.894 135 S HN 0.506 nan 8.310 nan 0.000 0.491 136 c N 4.266 122.871 118.600 0.008 0.000 2.967 136 c HA 0.792 5.365 4.570 0.004 0.000 0.372 136 c C -0.220 173.870 174.090 -0.000 0.000 1.455 136 c CA -0.973 55.356 56.329 -0.000 0.000 1.638 136 c CB 1.061 43.562 42.510 -0.014 0.000 2.096 136 c HN 0.933 nan 8.230 nan 0.000 0.466 137 L N 0.918 122.142 121.223 0.002 0.000 2.431 137 L HA 0.879 5.222 4.340 0.004 0.000 0.266 137 L C -1.154 175.727 176.870 0.018 0.000 0.978 137 L CA -0.216 54.636 54.840 0.019 0.000 0.822 137 L CB 1.616 43.704 42.059 0.048 0.000 1.310 137 L HN 0.574 nan 8.230 nan 0.000 0.409 138 V N 4.028 123.953 119.914 0.019 0.000 2.656 138 V HA 0.848 4.971 4.120 0.004 0.000 0.307 138 V C -0.672 175.436 176.094 0.024 0.000 1.051 138 V CA 0.271 62.592 62.300 0.034 0.000 0.893 138 V CB 2.292 34.143 31.823 0.047 0.000 0.999 138 V HN 0.951 nan 8.190 nan 0.000 0.426 139 S N 4.428 120.133 115.700 0.008 0.000 2.568 139 S HA 1.049 5.521 4.470 0.004 0.000 0.293 139 S C -0.228 174.272 174.600 -0.166 0.000 1.089 139 S CA -0.092 58.053 58.200 -0.093 0.000 0.945 139 S CB 1.897 65.021 63.200 -0.128 0.000 1.077 139 S HN 1.995 nan 8.310 nan 0.000 0.485 140 G N -0.076 108.539 108.800 -0.308 0.000 2.349 140 G HA2 0.421 4.383 3.960 0.004 0.000 0.294 140 G HA3 0.421 4.383 3.960 0.004 0.000 0.294 140 G C -1.280 173.371 174.900 -0.415 0.000 1.380 140 G CA -0.732 44.154 45.100 -0.356 0.000 0.811 140 G HN 0.633 nan 8.290 nan 0.000 0.519 141 W N 0.975 122.272 121.300 -0.005 0.000 2.991 141 W HA 0.368 5.030 4.660 0.003 0.000 0.391 141 W C 1.171 177.691 176.519 0.001 0.000 1.054 141 W CA -0.173 57.162 57.345 -0.017 0.000 1.856 141 W CB 0.645 30.086 29.460 -0.032 0.000 1.132 141 W HN 0.822 nan 8.180 nan 0.000 0.601 142 G N 1.074 109.975 108.800 0.168 0.000 2.712 142 G HA2 0.188 4.151 3.960 0.004 0.000 0.258 142 G HA3 0.188 4.151 3.960 0.004 0.000 0.258 142 G C -0.281 174.682 174.900 0.104 0.000 1.241 142 G CA -0.538 44.641 45.100 0.132 0.000 0.923 142 G HN -0.139 nan 8.290 nan 0.000 0.548 143 L N -0.326 120.950 121.223 0.087 0.000 2.593 143 L HA 0.002 4.344 4.340 0.004 0.000 0.287 143 L C 1.112 178.016 176.870 0.058 0.000 1.243 143 L CA 0.567 55.448 54.840 0.069 0.000 0.890 143 L CB -0.045 42.051 42.059 0.061 0.000 1.134 143 L HN 0.269 nan 8.230 nan 0.000 0.502 144 L N 2.826 124.079 121.223 0.051 0.000 2.479 144 L HA 0.155 4.498 4.340 0.004 0.000 0.248 144 L C 1.734 178.626 176.870 0.036 0.000 1.205 144 L CA 0.083 54.948 54.840 0.041 0.000 0.817 144 L CB 0.278 42.360 42.059 0.038 0.000 1.162 144 L HN 0.851 nan 8.230 nan 0.000 0.486 145 A N 0.855 123.693 122.820 0.030 0.000 1.986 145 A HA -0.243 4.079 4.320 0.004 0.000 0.220 145 A C 1.577 179.177 177.584 0.027 0.000 1.171 145 A CA 2.376 54.429 52.037 0.028 0.000 0.640 145 A CB -0.972 18.042 19.000 0.024 0.000 0.811 145 A HN 0.962 nan 8.150 nan 0.000 0.451 146 N N -1.187 117.529 118.700 0.027 0.000 2.288 146 N HA 0.430 5.172 4.740 0.004 0.000 0.199 146 N C 0.930 176.456 175.510 0.027 0.000 1.043 146 N CA 0.891 53.955 53.050 0.025 0.000 0.947 146 N CB -0.422 38.078 38.487 0.023 0.000 1.140 146 N HN 0.472 nan 8.380 nan 0.000 0.490 151 M N 3.262 122.892 119.600 0.049 0.000 2.264 151 M HA 0.393 4.875 4.480 0.004 0.000 0.352 151 M C -1.927 174.409 176.300 0.061 0.000 1.173 151 M CA -2.075 53.263 55.300 0.063 0.000 1.075 151 M CB 0.667 33.298 32.600 0.052 0.000 1.621 151 M HN 0.285 nan 8.290 nan 0.000 0.457 152 P HA 0.322 nan 4.420 nan 0.000 0.278 152 P C 0.318 177.669 177.300 0.086 0.000 1.266 152 P CA -0.122 63.029 63.100 0.085 0.000 0.807 152 P CB 0.753 32.515 31.700 0.104 0.000 1.094 153 T N -2.946 111.645 114.554 0.061 0.000 3.034 153 T HA 0.159 4.511 4.350 0.004 0.000 0.248 153 T C 0.897 175.620 174.700 0.040 0.000 1.040 153 T CA 0.414 62.532 62.100 0.030 0.000 1.107 153 T CB -0.581 68.295 68.868 0.014 0.000 0.932 153 T HN 0.374 nan 8.240 nan 0.000 0.474 154 V N -0.325 119.607 119.914 0.030 0.000 2.864 154 V HA 0.752 4.875 4.120 0.004 0.000 0.314 154 V C -0.100 175.956 176.094 -0.063 0.000 1.073 154 V CA -1.815 60.416 62.300 -0.116 0.000 0.956 154 V CB 1.354 32.924 31.823 -0.421 0.000 1.023 154 V HN 0.293 nan 8.190 nan 0.000 0.435 155 L N 3.139 124.238 121.223 -0.207 0.000 2.615 155 L HA 0.166 4.508 4.340 0.004 0.000 0.284 155 L C 0.410 177.087 176.870 -0.321 0.000 1.237 155 L CA 1.289 55.776 54.840 -0.587 0.000 0.905 155 L CB -0.063 41.640 42.059 -0.593 0.000 1.149 155 L HN 0.835 nan 8.230 nan 0.000 0.499 156 Q N 3.595 123.213 119.800 -0.304 0.000 2.214 156 Q HA 0.408 4.751 4.340 0.004 0.000 0.251 156 Q C -0.988 174.939 176.000 -0.122 0.000 0.936 156 Q CA -0.259 55.460 55.803 -0.140 0.000 0.894 156 Q CB 1.781 30.469 28.738 -0.083 0.000 1.252 156 Q HN 0.716 nan 8.270 nan 0.000 0.448 157 c N 1.259 119.826 118.600 -0.056 0.000 2.482 157 c HA 0.772 5.345 4.570 0.004 0.000 0.317 157 c C -0.518 173.569 174.090 -0.005 0.000 1.197 157 c CA -0.637 55.674 56.329 -0.030 0.000 1.432 157 c CB 1.511 44.011 42.510 -0.016 0.000 2.062 157 c HN 0.599 nan 8.230 nan 0.000 0.471 158 V N 4.412 124.330 119.914 0.006 0.000 3.012 158 V HA 0.568 4.691 4.120 0.004 0.000 0.307 158 V C -1.206 174.901 176.094 0.022 0.000 1.166 158 V CA -0.379 61.931 62.300 0.018 0.000 0.974 158 V CB 2.546 34.384 31.823 0.025 0.000 1.040 158 V HN 0.938 nan 8.190 nan 0.000 0.428 159 N N 2.328 121.042 118.700 0.022 0.000 2.400 159 N HA 0.784 5.527 4.740 0.004 0.000 0.288 159 N C -1.141 174.383 175.510 0.024 0.000 1.024 159 N CA -0.247 52.816 53.050 0.021 0.000 0.894 159 N CB 1.969 40.468 38.487 0.020 0.000 1.173 159 N HN 0.710 nan 8.380 nan 0.000 0.487 160 V N -0.688 119.237 119.914 0.019 0.000 2.888 160 V HA 0.685 4.808 4.120 0.004 0.000 0.309 160 V C -0.184 175.924 176.094 0.023 0.000 1.114 160 V CA -0.820 61.497 62.300 0.028 0.000 0.940 160 V CB 1.671 33.521 31.823 0.044 0.000 1.021 160 V HN 0.490 nan 8.190 nan 0.000 0.426 161 S N 1.947 117.669 115.700 0.037 0.000 2.672 161 S HA 0.735 5.207 4.470 0.004 0.000 0.276 161 S C -0.016 174.626 174.600 0.071 0.000 1.207 161 S CA -0.576 57.650 58.200 0.043 0.000 1.002 161 S CB 1.747 64.969 63.200 0.036 0.000 0.998 161 S HN 0.862 nan 8.310 nan 0.000 0.542 162 V N 2.199 122.164 119.914 0.085 0.000 2.686 162 V HA 0.265 4.388 4.120 0.004 0.000 0.295 162 V C 0.093 176.254 176.094 0.112 0.000 1.055 162 V CA -0.466 61.920 62.300 0.143 0.000 1.050 162 V CB 0.918 32.815 31.823 0.123 0.000 0.984 162 V HN 0.583 nan 8.190 nan 0.000 0.482 163 V N 3.776 123.774 119.914 0.139 0.000 2.532 163 V HA 0.346 4.468 4.120 0.004 0.000 0.295 163 V C 0.582 176.728 176.094 0.086 0.000 1.041 163 V CA -0.453 61.906 62.300 0.098 0.000 0.926 163 V CB 2.065 33.948 31.823 0.099 0.000 0.992 163 V HN 1.119 nan 8.190 nan 0.000 0.457 164 S N 2.451 118.179 115.700 0.047 0.000 2.558 164 S HA -0.038 4.435 4.470 0.004 0.000 0.291 164 S C 1.116 175.724 174.600 0.013 0.000 1.306 164 S CA 0.463 58.677 58.200 0.025 0.000 1.056 164 S CB 0.321 63.524 63.200 0.006 0.000 0.836 164 S HN 0.925 nan 8.310 nan 0.000 0.504 165 E N 1.290 121.493 120.200 0.006 0.000 2.273 165 E HA -0.261 4.091 4.350 0.004 0.000 0.198 165 E C 1.711 178.231 176.600 -0.133 0.000 1.002 165 E CA 1.417 57.795 56.400 -0.036 0.000 0.828 165 E CB -0.060 29.642 29.700 0.004 0.000 0.747 165 E HN 0.896 nan 8.360 nan 0.000 0.491 166 E N -0.001 120.153 120.200 -0.078 0.000 2.016 166 E HA -0.148 4.205 4.350 0.004 0.000 0.190 166 E C 2.162 178.707 176.600 -0.091 0.000 0.985 166 E CA 1.354 57.703 56.400 -0.085 0.000 0.802 166 E CB 0.090 29.763 29.700 -0.046 0.000 0.762 166 E HN 0.195 nan 8.360 nan 0.000 0.448 167 V N 1.172 121.055 119.914 -0.051 0.000 2.332 167 V HA -0.319 3.804 4.120 0.004 0.000 0.248 167 V C 2.681 178.755 176.094 -0.033 0.000 1.055 167 V CA 1.762 64.042 62.300 -0.033 0.000 1.038 167 V CB -0.636 31.184 31.823 -0.004 0.000 0.651 167 V HN 0.552 nan 8.190 nan 0.000 0.450 168 c N 0.949 119.525 118.600 -0.040 0.000 2.436 168 c HA -0.149 4.423 4.570 0.004 0.000 0.277 168 c C 3.385 177.394 174.090 -0.134 0.000 1.241 168 c CA 1.587 57.919 56.329 0.004 0.000 1.721 168 c CB -1.048 41.477 42.510 0.026 0.000 2.043 168 c HN 0.770 nan 8.230 nan 0.000 0.472 169 S N 0.621 116.002 115.700 -0.531 0.000 2.399 169 S HA -0.146 4.327 4.470 0.004 0.000 0.231 169 S C 1.771 176.274 174.600 -0.161 0.000 1.022 169 S CA 1.303 59.075 58.200 -0.714 0.000 0.983 169 S CB -0.431 62.309 63.200 -0.767 0.000 0.803 169 S HN 0.699 nan 8.310 nan 0.000 0.480 170 K N 1.215 121.553 120.400 -0.104 0.000 2.098 170 K HA 0.249 4.572 4.320 0.004 0.000 0.203 170 K C 2.184 178.775 176.600 -0.016 0.000 1.051 170 K CA 0.583 56.848 56.287 -0.037 0.000 0.957 170 K CB -0.660 31.814 32.500 -0.044 0.000 0.738 170 K HN 0.367 nan 8.250 nan 0.000 0.447 171 L N -0.113 121.094 121.223 -0.027 0.000 2.131 171 L HA -0.164 4.178 4.340 0.004 0.000 0.210 171 L C 1.340 178.100 176.870 -0.183 0.000 1.092 171 L CA 1.342 56.117 54.840 -0.110 0.000 0.759 171 L CB -0.113 41.866 42.059 -0.133 0.000 0.903 171 L HN 0.148 nan 8.230 nan 0.000 0.435 172 Y N -1.651 118.693 120.300 0.073 0.000 2.584 172 Y HA 0.128 4.681 4.550 0.005 0.000 0.254 172 Y C 0.649 176.641 175.900 0.154 0.000 1.177 172 Y CA -0.989 57.199 58.100 0.146 0.000 1.216 172 Y CB 0.107 38.714 38.460 0.245 0.000 1.172 172 Y HN 0.020 nan 8.280 nan 0.000 0.529 173 D N 2.329 122.852 120.400 0.205 0.000 2.455 173 D HA -0.011 4.632 4.640 0.004 0.000 0.241 173 D C -1.493 174.884 176.300 0.128 0.000 1.138 173 D CA -0.700 53.400 54.000 0.167 0.000 0.877 173 D CB 1.552 42.408 40.800 0.094 0.000 1.187 173 D HN 0.167 nan 8.370 nan 0.000 0.451 174 P HA 0.102 nan 4.420 nan 0.000 0.261 174 P C 1.723 179.118 177.300 0.159 0.000 1.268 174 P CA -0.052 63.128 63.100 0.133 0.000 0.833 174 P CB 0.446 32.194 31.700 0.080 0.000 1.231 175 L N -0.983 120.340 121.223 0.168 0.000 2.189 175 L HA -0.124 4.219 4.340 0.004 0.000 0.214 175 L C 1.568 178.559 176.870 0.201 0.000 1.097 175 L CA 0.742 55.664 54.840 0.136 0.000 0.764 175 L CB -1.091 41.047 42.059 0.132 0.000 0.900 175 L HN 0.030 nan 8.230 nan 0.000 0.436 176 Y N 0.710 121.130 120.300 0.200 0.000 2.712 176 Y HA -0.008 4.545 4.550 0.005 0.000 0.333 176 Y C 0.164 176.185 175.900 0.201 0.000 1.225 176 Y CA 0.066 58.281 58.100 0.193 0.000 1.499 176 Y CB 0.196 38.765 38.460 0.182 0.000 1.288 176 Y HN 0.044 nan 8.280 nan 0.000 0.575 177 H N 6.352 124.870 119.070 -0.920 0.000 2.930 177 H HA 0.336 4.894 4.556 0.004 0.000 0.371 177 H C -2.285 172.547 175.328 -0.827 0.000 1.169 177 H CA -2.349 53.310 56.048 -0.648 0.000 1.157 177 H CB 2.444 32.041 29.762 -0.275 0.000 1.789 177 H HN 0.338 nan 8.280 nan 0.000 0.547 178 P HA -0.158 nan 4.420 nan 0.000 0.218 178 P C 0.646 177.789 177.300 -0.263 0.000 1.146 178 P CA 1.847 64.655 63.100 -0.488 0.000 0.813 178 P CB 0.154 31.579 31.700 -0.457 0.000 0.778 179 S N -2.129 113.494 115.700 -0.129 0.000 2.851 179 S HA 0.173 4.646 4.470 0.004 0.000 0.227 179 S C 0.540 175.265 174.600 0.209 0.000 0.958 179 S CA -0.039 58.250 58.200 0.148 0.000 0.990 179 S CB -1.181 62.283 63.200 0.441 0.000 0.790 179 S HN 0.033 nan 8.310 nan 0.000 0.509 180 M N 0.471 120.126 119.600 0.092 0.000 2.622 180 M HA 0.731 5.214 4.480 0.004 0.000 0.276 180 M C -1.310 175.167 176.300 0.295 0.000 1.265 180 M CA -1.080 54.306 55.300 0.143 0.000 0.850 180 M CB 2.014 34.617 32.600 0.006 0.000 1.720 180 M HN 0.223 nan 8.290 nan 0.000 0.465 181 F N -1.247 118.775 119.950 0.119 0.000 2.641 181 F HA 0.825 5.354 4.527 0.004 0.000 0.308 181 F C -1.615 174.282 175.800 0.162 0.000 1.105 181 F CA -1.108 56.996 58.000 0.174 0.000 0.964 181 F CB 0.828 39.907 39.000 0.131 0.000 1.294 181 F HN 0.668 nan 8.300 nan 0.000 0.442 182 c N 2.541 121.214 118.600 0.121 0.000 2.398 182 c HA 0.972 5.545 4.570 0.004 0.000 0.364 182 c C 0.354 174.525 174.090 0.135 0.000 1.219 182 c CA 0.083 56.434 56.329 0.037 0.000 2.312 182 c CB 0.518 43.102 42.510 0.123 0.000 2.428 182 c HN 1.119 nan 8.230 nan 0.000 0.564 183 A N 1.436 124.355 122.820 0.166 0.000 2.574 183 A HA 0.887 5.209 4.320 0.004 0.000 0.297 183 A C -0.002 177.680 177.584 0.165 0.000 1.062 183 A CA 0.466 52.597 52.037 0.156 0.000 0.686 183 A CB 0.851 19.854 19.000 0.004 0.000 1.285 183 A HN 2.493 nan 8.150 nan 0.000 0.403 184 G N 0.614 109.479 108.800 0.108 0.000 2.488 184 G HA2 0.474 4.437 3.960 0.004 0.000 0.237 184 G HA3 0.474 4.437 3.960 0.004 0.000 0.237 184 G C 1.367 176.314 174.900 0.079 0.000 1.209 184 G CA 1.212 46.368 45.100 0.092 0.000 0.929 184 G HN 2.972 nan 8.290 nan 0.000 0.578 185 G N -0.124 108.718 108.800 0.070 0.000 2.341 185 G HA2 0.295 4.257 3.960 0.004 0.000 0.278 185 G HA3 0.295 4.257 3.960 0.004 0.000 0.278 185 G C 0.830 175.754 174.900 0.040 0.000 1.111 185 G CA 1.439 46.572 45.100 0.055 0.000 0.982 185 G HN 2.940 nan 8.290 nan 0.000 0.502 186 D N -1.389 119.024 120.400 0.021 0.000 3.027 186 D HA -0.356 4.287 4.640 0.004 0.000 0.224 186 D C 0.889 177.203 176.300 0.023 0.000 1.193 186 D CA 2.002 56.014 54.000 0.021 0.000 0.858 186 D CB -1.657 39.156 40.800 0.021 0.000 1.104 186 D HN 1.476 nan 8.370 nan 0.000 0.406 187 Q N -1.378 118.437 119.800 0.025 0.000 2.407 187 Q HA -0.281 4.061 4.340 0.004 0.000 0.277 187 Q C -0.609 175.410 176.000 0.032 0.000 1.161 187 Q CA 1.568 57.387 55.803 0.027 0.000 0.924 187 Q CB -1.036 27.716 28.738 0.023 0.000 1.318 187 Q HN 0.601 nan 8.270 nan 0.000 0.513 188 K N 1.134 121.555 120.400 0.036 0.000 2.276 188 K HA 0.336 4.658 4.320 0.004 0.000 0.285 188 K C -0.289 176.343 176.600 0.054 0.000 1.062 188 K CA -0.159 56.152 56.287 0.041 0.000 0.918 188 K CB 1.054 33.577 32.500 0.038 0.000 1.055 188 K HN 0.104 nan 8.250 nan 0.000 0.477 189 D N 0.363 120.797 120.400 0.057 0.000 2.779 189 D HA 0.269 4.912 4.640 0.004 0.000 0.331 189 D C -0.987 175.353 176.300 0.067 0.000 1.331 189 D CA -0.398 53.644 54.000 0.070 0.000 0.866 189 D CB 1.452 42.282 40.800 0.050 0.000 1.409 189 D HN 0.287 nan 8.370 nan 0.000 0.486 190 S N -0.693 115.042 115.700 0.058 0.000 2.758 190 S HA 0.824 5.296 4.470 0.004 0.000 0.292 190 S C -0.765 173.851 174.600 0.027 0.000 1.131 190 S CA -0.527 57.701 58.200 0.048 0.000 0.997 190 S CB 1.518 64.740 63.200 0.036 0.000 1.111 190 S HN 0.624 nan 8.310 nan 0.000 0.552 191 C N 0.366 119.689 119.300 0.039 0.000 3.275 191 C HA 0.352 4.814 4.460 0.004 0.000 0.340 191 C C -1.227 173.806 174.990 0.072 0.000 1.366 191 C CA -1.187 57.860 59.018 0.048 0.000 1.227 191 C CB 0.477 28.247 27.740 0.051 0.000 1.512 191 C HN 1.103 nan 8.230 nan 0.000 0.461 192 N N 1.107 119.856 118.700 0.082 0.000 2.052 192 N HA 0.306 5.048 4.740 0.004 0.000 0.283 192 N C 1.067 176.648 175.510 0.119 0.000 1.272 192 N CA 1.816 54.931 53.050 0.109 0.000 0.810 192 N CB 0.194 38.741 38.487 0.099 0.000 1.042 192 N HN 1.413 nan 8.380 nan 0.000 0.483 193 G N 1.160 110.048 108.800 0.146 0.000 2.234 193 G HA2 -0.276 3.687 3.960 0.004 0.000 0.235 193 G HA3 -0.276 3.687 3.960 0.004 0.000 0.235 193 G C 0.490 175.473 174.900 0.137 0.000 0.997 193 G CA 0.216 45.404 45.100 0.147 0.000 0.623 193 G HN 0.647 nan 8.290 nan 0.000 0.514 194 D N 0.930 121.402 120.400 0.120 0.000 2.350 194 D HA 0.193 4.836 4.640 0.004 0.000 0.213 194 D C 1.204 177.569 176.300 0.108 0.000 1.031 194 D CA 0.578 54.638 54.000 0.100 0.000 0.861 194 D CB 0.196 41.044 40.800 0.079 0.000 0.926 194 D HN 0.343 nan 8.370 nan 0.000 0.520 195 S N -0.299 115.484 115.700 0.139 0.000 2.593 195 S HA 0.238 4.710 4.470 0.004 0.000 0.300 195 S C 1.556 176.208 174.600 0.088 0.000 1.267 195 S CA 0.902 59.207 58.200 0.174 0.000 1.065 195 S CB 0.823 64.215 63.200 0.320 0.000 0.807 195 S HN 0.495 nan 8.310 nan 0.000 0.499 196 G N 2.494 111.355 108.800 0.102 0.000 2.253 196 G HA2 -0.208 3.754 3.960 0.004 0.000 0.251 196 G HA3 -0.208 3.754 3.960 0.004 0.000 0.251 196 G C 0.503 175.462 174.900 0.099 0.000 0.998 196 G CA 0.011 45.152 45.100 0.070 0.000 0.621 196 G HN 1.183 nan 8.290 nan 0.000 0.524 197 G N 1.245 110.109 108.800 0.107 0.000 2.720 197 G HA2 0.439 4.401 3.960 0.004 0.000 0.237 197 G HA3 0.439 4.401 3.960 0.004 0.000 0.237 197 G C -1.732 173.255 174.900 0.145 0.000 1.239 197 G CA 0.318 45.482 45.100 0.106 0.000 0.847 197 G HN 0.473 nan 8.290 nan 0.000 0.593 198 P HA 0.324 nan 4.420 nan 0.000 0.292 198 P C -0.918 176.454 177.300 0.120 0.000 1.283 198 P CA -0.557 62.638 63.100 0.157 0.000 0.835 198 P CB 2.006 33.842 31.700 0.227 0.000 1.017 199 L N 4.435 125.700 121.223 0.071 0.000 2.316 199 L HA 0.428 4.770 4.340 0.004 0.000 0.280 199 L C -0.519 176.348 176.870 -0.004 0.000 1.006 199 L CA -0.918 53.908 54.840 -0.023 0.000 0.836 199 L CB 0.576 42.510 42.059 -0.208 0.000 1.221 199 L HN 0.190 nan 8.230 nan 0.000 0.418 200 I N 3.567 124.134 120.570 -0.004 0.000 2.428 200 I HA 0.387 4.559 4.170 0.004 0.000 0.296 200 I C -0.418 175.691 176.117 -0.013 0.000 0.985 200 I CA -0.483 60.796 61.300 -0.034 0.000 1.260 200 I CB 1.320 39.298 38.000 -0.037 0.000 1.389 200 I HN 0.593 nan 8.210 nan 0.000 0.484 201 c N 3.446 122.043 118.600 -0.005 0.000 2.551 201 c HA 0.314 4.886 4.570 0.004 0.000 0.332 201 c C 0.375 174.497 174.090 0.054 0.000 1.139 201 c CA -1.046 55.289 56.329 0.012 0.000 1.328 201 c CB 0.404 42.909 42.510 -0.009 0.000 1.903 201 c HN 1.004 nan 8.230 nan 0.000 0.459 202 N N 2.176 120.903 118.700 0.045 0.000 2.727 202 N HA -0.118 4.625 4.740 0.004 0.000 0.249 202 N C 0.500 176.036 175.510 0.043 0.000 1.048 202 N CA 0.905 53.999 53.050 0.074 0.000 0.714 202 N CB -0.934 37.632 38.487 0.132 0.000 0.959 202 N HN 1.637 nan 8.380 nan 0.000 0.544 209 L N 2.660 123.875 121.223 -0.012 0.000 2.312 209 L HA 0.329 4.671 4.340 0.004 0.000 0.287 209 L C 0.796 177.684 176.870 0.031 0.000 1.091 209 L CA 0.331 55.143 54.840 -0.046 0.000 0.846 209 L CB 0.878 42.897 42.059 -0.066 0.000 1.219 209 L HN 0.779 nan 8.230 nan 0.000 0.439 210 Q N 3.213 123.031 119.800 0.029 0.000 2.123 210 Q HA 0.337 4.679 4.340 0.004 0.000 0.196 210 Q C 0.597 176.681 176.000 0.141 0.000 0.958 210 Q CA 1.120 56.927 55.803 0.007 0.000 0.841 210 Q CB 0.349 29.053 28.738 -0.057 0.000 0.915 210 Q HN 0.806 nan 8.270 nan 0.000 0.455 211 G N -1.655 107.295 108.800 0.251 0.000 2.682 211 G HA2 0.592 4.554 3.960 0.004 0.000 0.303 211 G HA3 0.592 4.554 3.960 0.004 0.000 0.303 211 G C -1.846 173.211 174.900 0.262 0.000 1.341 211 G CA -0.798 44.532 45.100 0.382 0.000 0.784 211 G HN 0.089 nan 8.290 nan 0.000 0.497 212 L N -0.099 121.304 121.223 0.300 0.000 2.388 212 L HA 0.530 4.872 4.340 0.004 0.000 0.264 212 L C -0.097 176.966 176.870 0.321 0.000 0.998 212 L CA -1.276 53.721 54.840 0.261 0.000 0.817 212 L CB 2.330 44.504 42.059 0.190 0.000 1.338 212 L HN 0.304 nan 8.230 nan 0.000 0.414 213 V N 1.184 121.268 119.914 0.285 0.000 2.493 213 V HA -0.014 4.109 4.120 0.004 0.000 0.292 213 V C 0.843 176.964 176.094 0.044 0.000 1.016 213 V CA 0.751 63.118 62.300 0.112 0.000 1.097 213 V CB 0.766 32.658 31.823 0.115 0.000 0.947 213 V HN 0.991 nan 8.190 nan 0.000 0.479 214 S N 4.128 119.737 115.700 -0.152 0.000 2.942 214 S HA 0.469 4.941 4.470 0.004 0.000 0.220 214 S C 0.095 174.716 174.600 0.036 0.000 0.945 214 S CA 0.475 58.683 58.200 0.013 0.000 0.851 214 S CB 0.355 63.550 63.200 -0.007 0.000 0.820 214 S HN 0.814 nan 8.310 nan 0.000 0.624 215 F N -1.426 118.366 119.950 -0.263 0.000 3.169 215 F HA 0.761 5.290 4.527 0.004 0.000 0.325 215 F C -0.507 175.161 175.800 -0.220 0.000 1.175 215 F CA -0.246 57.624 58.000 -0.216 0.000 0.887 215 F CB 0.893 39.778 39.000 -0.192 0.000 1.457 215 F HN 0.435 nan 8.300 nan 0.000 0.496 216 G N 0.769 109.667 108.800 0.164 0.000 2.361 216 G HA2 0.357 4.319 3.960 0.004 0.000 0.299 216 G HA3 0.357 4.319 3.960 0.004 0.000 0.299 216 G C -2.289 172.778 174.900 0.278 0.000 1.544 216 G CA -1.330 43.843 45.100 0.121 0.000 0.860 216 G HN 0.733 nan 8.290 nan 0.000 0.610 217 K N 0.026 120.607 120.400 0.302 0.000 2.436 217 K HA 0.492 4.814 4.320 0.004 0.000 0.275 217 K C 0.503 177.165 176.600 0.103 0.000 0.999 217 K CA 0.517 56.911 56.287 0.178 0.000 0.980 217 K CB 1.121 33.678 32.500 0.095 0.000 0.919 217 K HN 0.793 nan 8.250 nan 0.000 0.484 218 A N 4.067 126.933 122.820 0.077 0.000 2.325 218 A HA 0.474 4.796 4.320 0.004 0.000 0.333 218 A C -1.702 175.905 177.584 0.038 0.000 1.155 218 A CA -1.397 50.673 52.037 0.055 0.000 0.814 218 A CB 0.346 19.377 19.000 0.051 0.000 1.206 218 A HN 0.618 nan 8.150 nan 0.000 0.482 219 P HA 0.160 nan 4.420 nan 0.000 0.313 219 P C 0.956 178.278 177.300 0.037 0.000 1.419 219 P CA 0.847 63.967 63.100 0.034 0.000 0.842 219 P CB -0.325 31.392 31.700 0.028 0.000 2.041 220 G N -0.249 108.570 108.800 0.033 0.000 2.402 220 G HA2 -0.260 3.703 3.960 0.004 0.000 0.300 220 G HA3 -0.260 3.703 3.960 0.004 0.000 0.300 220 G C -0.008 174.907 174.900 0.026 0.000 0.987 220 G CA 0.439 45.558 45.100 0.031 0.000 0.881 220 G HN 0.623 nan 8.290 nan 0.000 0.512 221 Q N -0.754 119.061 119.800 0.025 0.000 2.274 221 Q HA 0.490 4.832 4.340 0.004 0.000 0.256 221 Q C 0.446 176.456 176.000 0.015 0.000 0.927 221 Q CA -0.912 54.901 55.803 0.017 0.000 0.939 221 Q CB 2.314 31.059 28.738 0.012 0.000 1.201 221 Q HN 0.121 nan 8.270 nan 0.000 0.426 222 V N 2.582 122.504 119.914 0.012 0.000 2.493 222 V HA 0.094 4.216 4.120 0.004 0.000 0.292 222 V C 1.335 177.432 176.094 0.005 0.000 1.016 222 V CA 1.799 64.106 62.300 0.011 0.000 1.097 222 V CB 0.109 31.938 31.823 0.009 0.000 0.947 222 V HN 1.166 nan 8.190 nan 0.000 0.479 223 G N 4.038 112.843 108.800 0.009 0.000 2.175 223 G HA2 -0.199 3.763 3.960 0.004 0.000 0.244 223 G HA3 -0.199 3.763 3.960 0.004 0.000 0.244 223 G C 0.045 174.941 174.900 -0.007 0.000 0.982 223 G CA -0.052 45.048 45.100 0.000 0.000 0.641 223 G HN 0.927 nan 8.290 nan 0.000 0.527 224 V N 3.287 123.204 119.914 0.004 0.000 2.235 224 V HA 0.396 4.518 4.120 0.004 0.000 0.266 224 V C -1.419 174.716 176.094 0.068 0.000 1.055 224 V CA -1.265 61.037 62.300 0.003 0.000 0.844 224 V CB 1.171 32.985 31.823 -0.015 0.000 1.097 224 V HN 0.297 nan 8.190 nan 0.000 0.453 225 P HA 0.196 nan 4.420 nan 0.000 0.272 225 P C 0.372 177.739 177.300 0.111 0.000 1.223 225 P CA 0.304 63.475 63.100 0.119 0.000 0.784 225 P CB 1.313 33.091 31.700 0.130 0.000 0.923 226 G N 0.728 109.528 108.800 0.001 0.000 2.476 226 G HA2 0.453 4.415 3.960 0.004 0.000 0.269 226 G HA3 0.453 4.415 3.960 0.004 0.000 0.269 226 G C -0.467 174.102 174.900 -0.551 0.000 1.195 226 G CA -0.517 44.423 45.100 -0.267 0.000 0.843 226 G HN 0.356 nan 8.290 nan 0.000 0.545 227 V N 0.939 120.264 119.914 -0.980 0.000 2.539 227 V HA 0.538 4.661 4.120 0.004 0.000 0.292 227 V C -0.726 174.689 176.094 -1.133 0.000 1.045 227 V CA -0.551 61.111 62.300 -1.063 0.000 0.945 227 V CB 0.834 31.679 31.823 -1.631 0.000 0.993 227 V HN 0.638 nan 8.190 nan 0.000 0.464 228 Y N -0.072 119.844 120.300 -0.640 0.000 2.634 228 Y HA 0.502 5.054 4.550 0.004 0.000 0.340 228 Y C 0.604 176.386 175.900 -0.198 0.000 1.058 228 Y CA -0.998 56.835 58.100 -0.446 0.000 1.081 228 Y CB 1.668 39.742 38.460 -0.643 0.000 1.295 228 Y HN 0.494 nan 8.280 nan 0.000 0.487 229 T N 1.613 116.290 114.554 0.205 0.000 2.814 229 T HA 0.036 4.388 4.350 0.004 0.000 0.297 229 T C 0.174 175.157 174.700 0.473 0.000 0.956 229 T CA -0.426 61.849 62.100 0.293 0.000 1.123 229 T CB -0.080 68.925 68.868 0.228 0.000 0.902 229 T HN 0.351 nan 8.240 nan 0.000 0.528 230 N N 3.879 122.876 118.700 0.495 0.000 2.971 230 N HA 0.098 4.841 4.740 0.004 0.000 0.294 230 N C 1.389 177.095 175.510 0.327 0.000 1.210 230 N CA -0.236 53.056 53.050 0.403 0.000 1.157 230 N CB -0.441 38.184 38.487 0.229 0.000 1.450 230 N HN 0.582 nan 8.380 nan 0.000 0.527 231 L N 0.082 121.516 121.223 0.351 0.000 2.137 231 L HA -0.300 4.042 4.340 0.004 0.000 0.213 231 L C 2.543 179.535 176.870 0.203 0.000 1.085 231 L CA 1.098 56.152 54.840 0.357 0.000 0.760 231 L CB -0.917 41.289 42.059 0.245 0.000 0.893 231 L HN 0.583 nan 8.230 nan 0.000 0.434 232 c N -0.641 117.986 118.600 0.044 0.000 2.409 232 c HA -0.110 4.463 4.570 0.004 0.000 0.284 232 c C 2.161 176.198 174.090 -0.088 0.000 1.354 232 c CA 0.138 56.442 56.329 -0.042 0.000 1.787 232 c CB -0.896 41.547 42.510 -0.113 0.000 1.900 232 c HN 0.373 nan 8.230 nan 0.000 0.520 233 K N -0.160 120.121 120.400 -0.198 0.000 2.417 233 K HA 0.174 4.497 4.320 0.004 0.000 0.196 233 K C -0.015 176.167 176.600 -0.697 0.000 1.023 233 K CA 0.481 56.487 56.287 -0.468 0.000 1.122 233 K CB -0.060 32.042 32.500 -0.664 0.000 0.850 233 K HN 0.631 nan 8.250 nan 0.000 0.521 234 F N -0.353 119.666 119.950 0.114 0.000 2.899 234 F HA 0.015 4.543 4.527 0.003 0.000 0.337 234 F C 1.885 177.818 175.800 0.223 0.000 1.129 234 F CA -0.158 57.972 58.000 0.217 0.000 1.128 234 F CB 0.002 39.161 39.000 0.264 0.000 1.154 234 F HN -0.088 nan 8.300 nan 0.000 0.531 235 T N -2.000 112.695 114.554 0.236 0.000 2.737 235 T HA -0.282 4.071 4.350 0.004 0.000 0.269 235 T C 1.747 176.522 174.700 0.126 0.000 1.040 235 T CA 1.999 64.187 62.100 0.146 0.000 1.142 235 T CB -0.251 68.653 68.868 0.059 0.000 0.861 235 T HN 0.438 nan 8.240 nan 0.000 0.456 236 E N -0.531 119.752 120.200 0.138 0.000 2.107 236 E HA -0.096 4.257 4.350 0.004 0.000 0.191 236 E C 1.873 178.559 176.600 0.144 0.000 0.982 236 E CA 0.839 57.303 56.400 0.108 0.000 0.809 236 E CB -0.230 29.529 29.700 0.098 0.000 0.756 236 E HN 0.764 nan 8.360 nan 0.000 0.459 237 W N 1.153 122.501 121.300 0.081 0.000 2.407 237 W HA -0.066 4.598 4.660 0.007 0.000 0.305 237 W C 1.766 178.280 176.519 -0.008 0.000 1.196 237 W CA 1.260 58.641 57.345 0.059 0.000 1.311 237 W CB -0.265 29.293 29.460 0.165 0.000 1.135 237 W HN -0.013 nan 8.180 nan 0.000 0.514 238 I N 0.711 121.303 120.570 0.037 0.000 2.127 238 I HA -0.332 3.841 4.170 0.004 0.000 0.241 238 I C 2.459 178.318 176.117 -0.430 0.000 1.075 238 I CA 2.083 63.207 61.300 -0.294 0.000 1.334 238 I CB -0.823 37.184 38.000 0.011 0.000 1.040 238 I HN 0.024 nan 8.210 nan 0.000 0.405 239 E N 1.910 121.969 120.200 -0.234 0.000 2.023 239 E HA -0.304 4.048 4.350 0.004 0.000 0.196 239 E C 2.114 178.526 176.600 -0.313 0.000 1.003 239 E CA 1.957 58.215 56.400 -0.237 0.000 0.809 239 E CB -0.338 29.293 29.700 -0.114 0.000 0.755 239 E HN 0.270 nan 8.360 nan 0.000 0.449 240 K N -0.811 119.429 120.400 -0.267 0.000 2.089 240 K HA -0.197 4.126 4.320 0.004 0.000 0.210 240 K C 2.011 178.380 176.600 -0.385 0.000 1.048 240 K CA 2.060 58.192 56.287 -0.259 0.000 0.926 240 K CB -0.422 31.971 32.500 -0.179 0.000 0.714 240 K HN 0.233 nan 8.250 nan 0.000 0.448 241 T N 0.432 114.606 114.554 -0.634 0.000 2.821 241 T HA -0.070 4.282 4.350 0.004 0.000 0.267 241 T C 1.841 176.110 174.700 -0.718 0.000 1.046 241 T CA 1.275 62.946 62.100 -0.715 0.000 1.139 241 T CB 0.003 68.189 68.868 -1.136 0.000 0.871 241 T HN 0.034 nan 8.240 nan 0.000 0.454 242 V N 0.622 119.997 119.914 -0.899 0.000 2.379 242 V HA -0.005 4.118 4.120 0.004 0.000 0.245 242 V C 1.143 176.929 176.094 -0.514 0.000 1.044 242 V CA 1.139 62.749 62.300 -1.150 0.000 1.036 242 V CB -0.396 30.686 31.823 -1.236 0.000 0.664 242 V HN 0.329 nan 8.190 nan 0.000 0.453 243 Q N 0.263 119.856 119.800 -0.345 0.000 2.681 243 Q HA 0.663 5.006 4.340 0.004 0.000 0.222 243 Q C -0.261 175.664 176.000 -0.126 0.000 1.258 243 Q CA 0.386 56.085 55.803 -0.172 0.000 1.014 243 Q CB 0.757 29.417 28.738 -0.130 0.000 1.384 243 Q HN 0.597 nan 8.270 nan 0.000 0.570 244 A N 0.000 122.772 122.820 -0.081 0.000 2.254 244 A HA 0.000 4.322 4.320 0.004 0.000 0.244 244 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 244 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486