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 1ufh_1_B DATA FIRST_RESID 3 DATA SEQUENCE IMLTPMQTEE FRSYLTYTTK HYAEEKVKAG TWLPEDAQLL SKQVFTDLLP DATA SEQUENCE RGLETPHHHL WSLKLNEKDI VGWLWIHAEP EHPQQEAFIY DFGLYEPYRG DATA SEQUENCE KGYAKQALAA LDQAARSMGI RKLSLHVFAH NQTARKLYEQ TGFQETDVVM DATA SEQUENCE SKKL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.060 176.117 -0.095 0.000 1.063 3 I CA 0.000 61.231 61.300 -0.114 0.000 1.566 3 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 4 M N 5.648 125.185 119.600 -0.104 0.000 2.572 4 M HA 0.619 5.100 4.480 0.002 0.000 0.299 4 M C -1.762 174.466 176.300 -0.119 0.000 1.205 4 M CA -0.799 54.436 55.300 -0.108 0.000 0.876 4 M CB 2.727 35.278 32.600 -0.082 0.000 1.728 4 M HN 0.450 nan 8.290 nan 0.000 0.458 5 L N 3.254 124.355 121.223 -0.204 0.000 2.264 5 L HA 0.516 4.857 4.340 0.002 0.000 0.289 5 L C -0.188 176.608 176.870 -0.123 0.000 1.044 5 L CA -0.616 54.058 54.840 -0.276 0.000 0.807 5 L CB 1.208 42.767 42.059 -0.833 0.000 1.192 5 L HN 0.729 nan 8.230 nan 0.000 0.425 6 T N 0.561 115.181 114.554 0.111 0.000 2.863 6 T HA 0.496 4.847 4.350 0.002 0.000 0.285 6 T C -2.768 172.167 174.700 0.391 0.000 1.009 6 T CA -2.626 59.593 62.100 0.199 0.000 0.989 6 T CB 1.794 70.731 68.868 0.114 0.000 1.004 6 T HN 0.173 nan 8.240 nan 0.000 0.455 7 P HA 0.011 nan 4.420 nan 0.000 0.258 7 P C 0.090 177.476 177.300 0.143 0.000 1.172 7 P CA -0.034 63.211 63.100 0.241 0.000 0.762 7 P CB 0.158 31.945 31.700 0.144 0.000 0.764 8 M N 3.758 123.409 119.600 0.084 0.000 2.248 8 M HA -0.022 4.460 4.480 0.002 0.000 0.345 8 M C 0.226 176.549 176.300 0.038 0.000 1.243 8 M CA 0.571 55.917 55.300 0.076 0.000 1.090 8 M CB 0.257 32.872 32.600 0.025 0.000 1.683 8 M HN 0.290 nan 8.290 nan 0.000 0.450 9 Q N 2.607 122.459 119.800 0.086 0.000 2.227 9 Q HA 0.126 4.467 4.340 0.002 0.000 0.245 9 Q C 0.827 176.892 176.000 0.108 0.000 0.926 9 Q CA -0.009 55.837 55.803 0.072 0.000 0.895 9 Q CB 1.529 30.313 28.738 0.077 0.000 1.230 9 Q HN 0.930 nan 8.270 nan 0.000 0.450 10 T N 0.668 115.272 114.554 0.083 0.000 2.699 10 T HA -0.249 4.102 4.350 0.002 0.000 0.268 10 T C 1.453 176.261 174.700 0.180 0.000 1.036 10 T CA 2.234 64.416 62.100 0.136 0.000 1.147 10 T CB 0.207 69.123 68.868 0.079 0.000 0.862 10 T HN 0.594 nan 8.240 nan 0.000 0.446 11 E N 0.344 120.617 120.200 0.120 0.000 2.152 11 E HA -0.048 4.303 4.350 0.002 0.000 0.192 11 E C 2.099 178.776 176.600 0.128 0.000 0.983 11 E CA 1.224 57.684 56.400 0.100 0.000 0.818 11 E CB -0.151 29.588 29.700 0.066 0.000 0.758 11 E HN 0.686 nan 8.360 nan 0.000 0.467 12 E N -0.753 119.545 120.200 0.164 0.000 2.204 12 E HA -0.146 4.205 4.350 0.002 0.000 0.194 12 E C 1.476 178.256 176.600 0.300 0.000 0.989 12 E CA 0.698 57.227 56.400 0.214 0.000 0.824 12 E CB -0.170 29.656 29.700 0.211 0.000 0.756 12 E HN 0.293 nan 8.360 nan 0.000 0.477 13 F N 1.625 121.637 119.950 0.104 0.000 2.234 13 F HA 0.001 4.529 4.527 0.002 0.000 0.296 13 F C 2.247 178.107 175.800 0.100 0.000 1.089 13 F CA 1.107 59.175 58.000 0.113 0.000 1.343 13 F CB -0.026 38.992 39.000 0.029 0.000 1.040 13 F HN -0.235 nan 8.300 nan 0.000 0.498 14 R N -0.265 120.219 120.500 -0.026 0.000 2.073 14 R HA -0.140 4.201 4.340 0.002 0.000 0.234 14 R C 2.315 178.540 176.300 -0.125 0.000 1.134 14 R CA 1.829 57.836 56.100 -0.155 0.000 0.952 14 R CB -0.472 29.801 30.300 -0.045 0.000 0.850 14 R HN 0.251 nan 8.270 nan 0.000 0.433 15 S N -0.158 115.547 115.700 0.009 0.000 2.368 15 S HA -0.181 4.290 4.470 0.002 0.000 0.224 15 S C 1.472 176.129 174.600 0.094 0.000 1.029 15 S CA 1.299 59.540 58.200 0.069 0.000 0.988 15 S CB -0.464 62.817 63.200 0.136 0.000 0.838 15 S HN 0.496 nan 8.310 nan 0.000 0.462 16 Y N 2.279 122.570 120.300 -0.014 0.000 2.145 16 Y HA -0.063 4.488 4.550 0.002 0.000 0.286 16 Y C 1.859 177.557 175.900 -0.337 0.000 1.145 16 Y CA 1.247 59.236 58.100 -0.185 0.000 1.148 16 Y CB -0.641 37.754 38.460 -0.109 0.000 0.981 16 Y HN 0.122 nan 8.280 nan 0.000 0.507 17 L N -0.345 120.442 121.223 -0.726 0.000 2.127 17 L HA -0.248 4.093 4.340 0.002 0.000 0.211 17 L C 2.272 178.779 176.870 -0.605 0.000 1.089 17 L CA 1.933 56.252 54.840 -0.869 0.000 0.757 17 L CB -0.717 40.868 42.059 -0.789 0.000 0.899 17 L HN 0.315 nan 8.230 nan 0.000 0.434 18 T N -1.763 112.576 114.554 -0.360 0.000 2.857 18 T HA -0.217 4.134 4.350 0.002 0.000 0.266 18 T C 1.555 176.154 174.700 -0.167 0.000 1.048 18 T CA 1.236 63.208 62.100 -0.213 0.000 1.139 18 T CB -0.276 68.530 68.868 -0.103 0.000 0.874 18 T HN 0.334 nan 8.240 nan 0.000 0.455 19 Y N 1.471 121.617 120.300 -0.257 0.000 2.130 19 Y HA -0.092 4.459 4.550 0.002 0.000 0.287 19 Y C 2.842 178.586 175.900 -0.260 0.000 1.124 19 Y CA 1.775 59.760 58.100 -0.193 0.000 1.118 19 Y CB -0.863 37.495 38.460 -0.171 0.000 0.994 19 Y HN 0.049 nan 8.280 nan 0.000 0.497 20 T N -0.521 113.749 114.554 -0.475 0.000 2.555 20 T HA -0.243 4.108 4.350 0.002 0.000 0.264 20 T C 1.846 176.341 174.700 -0.340 0.000 1.083 20 T CA 2.946 64.770 62.100 -0.459 0.000 1.179 20 T CB -0.886 67.474 68.868 -0.847 0.000 0.863 20 T HN 0.579 nan 8.240 nan 0.000 0.412 21 T N 1.708 115.903 114.554 -0.599 0.000 2.635 21 T HA -0.230 4.122 4.350 0.002 0.000 0.265 21 T C 1.989 176.664 174.700 -0.042 0.000 1.058 21 T CA 2.059 63.964 62.100 -0.325 0.000 1.162 21 T CB -0.360 68.286 68.868 -0.370 0.000 0.859 21 T HN 0.440 nan 8.240 nan 0.000 0.449 22 K N -0.612 119.710 120.400 -0.130 0.000 2.097 22 K HA -0.085 4.237 4.320 0.002 0.000 0.205 22 K C 2.348 178.907 176.600 -0.068 0.000 1.050 22 K CA 0.994 57.232 56.287 -0.081 0.000 0.938 22 K CB -0.217 32.213 32.500 -0.116 0.000 0.718 22 K HN 0.528 nan 8.250 nan 0.000 0.442 23 H N -0.597 118.311 119.070 -0.269 0.000 2.357 23 H HA -0.154 4.403 4.556 0.002 0.000 0.301 23 H C 1.922 177.254 175.328 0.006 0.000 1.082 23 H CA 1.552 57.461 56.048 -0.232 0.000 1.342 23 H CB 0.075 29.545 29.762 -0.485 0.000 1.389 23 H HN 0.183 nan 8.280 nan 0.000 0.511 24 Y N 1.222 121.537 120.300 0.025 0.000 2.181 24 Y HA -0.187 4.365 4.550 0.002 0.000 0.288 24 Y C 2.667 178.558 175.900 -0.014 0.000 1.146 24 Y CA 1.607 59.769 58.100 0.104 0.000 1.164 24 Y CB -0.671 38.028 38.460 0.397 0.000 0.982 24 Y HN 0.300 nan 8.280 nan 0.000 0.515 25 A N 0.258 123.149 122.820 0.118 0.000 1.851 25 A HA -0.251 4.070 4.320 0.002 0.000 0.216 25 A C 2.090 179.622 177.584 -0.088 0.000 1.195 25 A CA 2.083 54.192 52.037 0.119 0.000 0.622 25 A CB -0.886 18.222 19.000 0.180 0.000 0.831 25 A HN 0.595 nan 8.150 nan 0.000 0.444 26 E N -0.399 119.714 120.200 -0.146 0.000 2.118 26 E HA -0.197 4.154 4.350 0.002 0.000 0.195 26 E C 2.037 178.427 176.600 -0.350 0.000 0.992 26 E CA 1.248 57.524 56.400 -0.206 0.000 0.804 26 E CB -0.123 29.461 29.700 -0.194 0.000 0.741 26 E HN 0.569 nan 8.360 nan 0.000 0.458 27 E N 0.712 120.597 120.200 -0.527 0.000 2.072 27 E HA -0.141 4.210 4.350 0.002 0.000 0.191 27 E C 1.917 177.987 176.600 -0.883 0.000 0.985 27 E CA 0.750 56.682 56.400 -0.779 0.000 0.801 27 E CB 0.011 29.070 29.700 -1.068 0.000 0.750 27 E HN 0.129 nan 8.360 nan 0.000 0.452 28 K N 0.680 120.602 120.400 -0.798 0.000 2.211 28 K HA -0.036 4.285 4.320 0.002 0.000 0.203 28 K C 2.210 178.609 176.600 -0.335 0.000 1.050 28 K CA 0.386 56.246 56.287 -0.711 0.000 0.945 28 K CB -0.179 31.602 32.500 -1.198 0.000 0.732 28 K HN 0.024 nan 8.250 nan 0.000 0.451 29 V N 1.254 121.038 119.914 -0.217 0.000 2.323 29 V HA -0.183 3.938 4.120 0.002 0.000 0.244 29 V C 2.470 178.475 176.094 -0.148 0.000 1.041 29 V CA 1.474 63.715 62.300 -0.097 0.000 1.025 29 V CB -0.346 31.444 31.823 -0.055 0.000 0.656 29 V HN 0.294 nan 8.190 nan 0.000 0.451 30 K N 0.377 120.627 120.400 -0.249 0.000 2.074 30 K HA -0.205 4.117 4.320 0.002 0.000 0.209 30 K C 1.974 178.446 176.600 -0.214 0.000 1.048 30 K CA 1.713 57.813 56.287 -0.313 0.000 0.926 30 K CB -0.318 31.821 32.500 -0.603 0.000 0.713 30 K HN 0.464 nan 8.250 nan 0.000 0.444 31 A N -0.300 122.432 122.820 -0.147 0.000 2.209 31 A HA 0.118 4.439 4.320 0.002 0.000 0.212 31 A C 1.463 179.058 177.584 0.017 0.000 1.158 31 A CA 1.140 53.196 52.037 0.032 0.000 0.742 31 A CB -0.471 18.604 19.000 0.124 0.000 0.790 31 A HN 0.583 nan 8.150 nan 0.000 0.472 32 G N -2.064 106.723 108.800 -0.021 0.000 2.179 32 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 32 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 32 G C 1.021 175.946 174.900 0.042 0.000 0.977 32 G CA 1.179 46.287 45.100 0.013 0.000 0.641 32 G HN 0.487 nan 8.290 nan 0.000 0.533 33 T N -1.023 113.536 114.554 0.010 0.000 2.857 33 T HA 0.088 4.439 4.350 0.002 0.000 0.266 33 T C 0.729 175.580 174.700 0.252 0.000 1.048 33 T CA 1.473 63.592 62.100 0.030 0.000 1.139 33 T CB 0.055 68.812 68.868 -0.185 0.000 0.874 33 T HN 0.412 nan 8.240 nan 0.000 0.455 34 W N 0.561 121.853 121.300 -0.013 0.000 2.781 34 W HA 0.633 5.295 4.660 0.002 0.000 0.345 34 W C -0.679 175.824 176.519 -0.026 0.000 1.085 34 W CA -2.203 55.131 57.345 -0.018 0.000 1.198 34 W CB 0.397 29.838 29.460 -0.031 0.000 1.423 34 W HN -0.040 nan 8.180 nan 0.000 0.532 35 L N 4.064 125.402 121.223 0.191 0.000 2.395 35 L HA 0.180 4.522 4.340 0.002 0.000 0.269 35 L C -1.124 175.790 176.870 0.074 0.000 1.133 35 L CA -1.565 53.327 54.840 0.088 0.000 0.812 35 L CB 0.861 42.942 42.059 0.036 0.000 1.125 35 L HN 0.101 nan 8.230 nan 0.000 0.452 36 P HA -0.177 nan 4.420 nan 0.000 0.215 36 P C 0.837 178.144 177.300 0.011 0.000 1.153 36 P CA 1.186 64.303 63.100 0.029 0.000 0.853 36 P CB 0.252 31.958 31.700 0.009 0.000 0.788 37 E N -0.649 119.549 120.200 -0.003 0.000 2.204 37 E HA -0.157 4.195 4.350 0.002 0.000 0.195 37 E C 1.335 177.912 176.600 -0.039 0.000 0.990 37 E CA 1.228 57.617 56.400 -0.019 0.000 0.821 37 E CB -0.744 28.944 29.700 -0.020 0.000 0.750 37 E HN 0.360 nan 8.360 nan 0.000 0.477 38 D N -0.212 120.155 120.400 -0.054 0.000 2.324 38 D HA 0.141 4.783 4.640 0.002 0.000 0.212 38 D C 1.833 178.033 176.300 -0.167 0.000 0.984 38 D CA 0.925 54.848 54.000 -0.128 0.000 0.885 38 D CB -0.363 40.326 40.800 -0.186 0.000 0.996 38 D HN 0.157 nan 8.370 nan 0.000 0.505 39 A N 1.230 124.024 122.820 -0.043 0.000 1.881 39 A HA -0.353 3.969 4.320 0.002 0.000 0.219 39 A C 2.186 179.814 177.584 0.073 0.000 1.215 39 A CA 2.436 54.540 52.037 0.112 0.000 0.648 39 A CB -0.877 18.270 19.000 0.244 0.000 0.832 39 A HN 0.178 nan 8.150 nan 0.000 0.455 40 Q N -0.600 119.224 119.800 0.040 0.000 2.061 40 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 40 Q C 2.005 178.008 176.000 0.006 0.000 0.984 40 Q CA 2.068 57.894 55.803 0.039 0.000 0.846 40 Q CB -0.449 28.293 28.738 0.007 0.000 0.902 40 Q HN 0.700 nan 8.270 nan 0.000 0.421 41 L N -0.861 120.326 121.223 -0.060 0.000 2.141 41 L HA -0.064 4.278 4.340 0.002 0.000 0.209 41 L C 1.851 178.645 176.870 -0.126 0.000 1.094 41 L CA 0.917 55.710 54.840 -0.079 0.000 0.763 41 L CB -0.083 41.921 42.059 -0.091 0.000 0.908 41 L HN 0.298 nan 8.230 nan 0.000 0.437 42 L N -1.096 119.945 121.223 -0.302 0.000 2.056 42 L HA -0.175 4.166 4.340 0.002 0.000 0.207 42 L C 2.758 179.567 176.870 -0.102 0.000 1.078 42 L CA 1.275 55.798 54.840 -0.529 0.000 0.749 42 L CB -0.700 40.388 42.059 -1.618 0.000 0.901 42 L HN 0.277 nan 8.230 nan 0.000 0.433 43 S N -0.059 115.764 115.700 0.206 0.000 2.353 43 S HA -0.239 4.232 4.470 0.002 0.000 0.222 43 S C 2.040 176.929 174.600 0.482 0.000 1.035 43 S CA 1.570 60.166 58.200 0.661 0.000 1.025 43 S CB -0.058 63.514 63.200 0.620 0.000 0.902 43 S HN 0.274 nan 8.310 nan 0.000 0.440 44 K N 0.352 120.895 120.400 0.238 0.000 2.074 44 K HA -0.162 4.159 4.320 0.002 0.000 0.209 44 K C 2.449 179.147 176.600 0.163 0.000 1.048 44 K CA 1.752 58.133 56.287 0.156 0.000 0.926 44 K CB -0.234 32.293 32.500 0.045 0.000 0.713 44 K HN 0.535 nan 8.250 nan 0.000 0.444 45 Q N 0.085 119.950 119.800 0.109 0.000 2.167 45 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 45 Q C 2.142 178.204 176.000 0.103 0.000 0.970 45 Q CA 0.901 56.746 55.803 0.070 0.000 0.855 45 Q CB 0.084 28.826 28.738 0.007 0.000 0.911 45 Q HN 0.100 nan 8.270 nan 0.000 0.438 46 V N 0.270 120.285 119.914 0.169 0.000 2.261 46 V HA -0.241 3.880 4.120 0.002 0.000 0.246 46 V C 1.802 177.883 176.094 -0.023 0.000 1.047 46 V CA 1.803 64.156 62.300 0.089 0.000 1.015 46 V CB -0.531 31.381 31.823 0.149 0.000 0.642 46 V HN 0.273 nan 8.190 nan 0.000 0.446 47 F N 1.019 121.012 119.950 0.071 0.000 2.216 47 F HA -0.186 4.343 4.527 0.003 0.000 0.300 47 F C 2.745 178.550 175.800 0.008 0.000 1.085 47 F CA 1.776 59.811 58.000 0.058 0.000 1.326 47 F CB -1.037 37.981 39.000 0.031 0.000 1.027 47 F HN 0.332 nan 8.300 nan 0.000 0.497 48 T N -3.124 111.523 114.554 0.155 0.000 2.857 48 T HA -0.133 4.218 4.350 0.002 0.000 0.266 48 T C 1.639 176.348 174.700 0.015 0.000 1.048 48 T CA 1.394 63.533 62.100 0.065 0.000 1.139 48 T CB -0.395 68.500 68.868 0.045 0.000 0.874 48 T HN 0.070 nan 8.240 nan 0.000 0.455 49 D N 1.315 121.723 120.400 0.014 0.000 2.144 49 D HA 0.045 4.686 4.640 0.002 0.000 0.200 49 D C 2.098 178.369 176.300 -0.050 0.000 0.978 49 D CA 0.810 54.803 54.000 -0.013 0.000 0.833 49 D CB -0.176 40.624 40.800 0.001 0.000 0.961 49 D HN 0.407 nan 8.370 nan 0.000 0.470 50 L N -0.562 120.617 121.223 -0.073 0.000 2.162 50 L HA -0.033 4.309 4.340 0.002 0.000 0.205 50 L C 0.545 177.265 176.870 -0.250 0.000 1.086 50 L CA 0.448 55.210 54.840 -0.131 0.000 0.778 50 L CB 0.208 42.188 42.059 -0.132 0.000 0.928 50 L HN -0.024 nan 8.230 nan 0.000 0.446 51 L N 0.884 121.991 121.223 -0.194 0.000 2.679 51 L HA 0.262 4.604 4.340 0.002 0.000 0.238 51 L C -1.417 175.363 176.870 -0.150 0.000 1.330 51 L CA -1.560 53.104 54.840 -0.293 0.000 0.935 51 L CB 0.326 42.210 42.059 -0.292 0.000 1.243 51 L HN -0.147 nan 8.230 nan 0.000 0.484 52 P HA -0.133 nan 4.420 nan 0.000 0.220 52 P C 0.736 177.989 177.300 -0.079 0.000 1.148 52 P CA 1.138 64.192 63.100 -0.077 0.000 0.803 52 P CB 0.345 32.005 31.700 -0.068 0.000 0.782 53 R N -0.331 120.095 120.500 -0.122 0.000 2.552 53 R HA 0.342 4.683 4.340 0.002 0.000 0.314 53 R C 1.327 177.537 176.300 -0.151 0.000 1.041 53 R CA 0.246 56.276 56.100 -0.117 0.000 1.076 53 R CB -0.015 30.212 30.300 -0.123 0.000 1.290 53 R HN 0.122 nan 8.270 nan 0.000 0.563 54 G N 1.574 110.289 108.800 -0.141 0.000 2.614 54 G HA2 -0.375 3.586 3.960 0.002 0.000 0.303 54 G HA3 -0.375 3.586 3.960 0.002 0.000 0.303 54 G C 0.673 175.286 174.900 -0.478 0.000 1.270 54 G CA 0.172 45.156 45.100 -0.194 0.000 0.988 54 G HN 0.282 nan 8.290 nan 0.000 0.551 55 L N 1.397 122.234 121.223 -0.643 0.000 2.549 55 L HA 0.049 4.390 4.340 0.002 0.000 0.230 55 L C 2.202 178.842 176.870 -0.383 0.000 1.162 55 L CA 1.245 55.703 54.840 -0.636 0.000 0.834 55 L CB -0.256 41.444 42.059 -0.598 0.000 0.947 55 L HN 0.440 nan 8.230 nan 0.000 0.452 56 E N -1.071 118.953 120.200 -0.293 0.000 2.474 56 E HA 0.076 4.428 4.350 0.002 0.000 0.195 56 E C 0.491 176.970 176.600 -0.201 0.000 1.039 56 E CA 0.075 56.350 56.400 -0.208 0.000 0.881 56 E CB 0.032 29.642 29.700 -0.150 0.000 0.970 56 E HN 0.228 nan 8.360 nan 0.000 0.486 57 T N 4.420 118.825 114.554 -0.247 0.000 2.792 57 T HA 0.093 4.445 4.350 0.002 0.000 0.286 57 T C -2.413 172.212 174.700 -0.125 0.000 0.970 57 T CA -0.865 61.105 62.100 -0.216 0.000 1.187 57 T CB 0.404 69.042 68.868 -0.383 0.000 0.915 57 T HN -0.075 nan 8.240 nan 0.000 0.529 58 P HA 0.046 nan 4.420 nan 0.000 0.265 58 P C 0.382 177.566 177.300 -0.193 0.000 1.193 58 P CA 0.286 63.199 63.100 -0.313 0.000 0.765 58 P CB 0.225 31.631 31.700 -0.490 0.000 0.823 59 H N -1.149 117.921 119.070 -0.000 0.000 3.642 59 H HA -0.163 4.395 4.556 0.002 0.000 0.185 59 H C 0.107 175.376 175.328 -0.099 0.000 0.992 59 H CA 0.857 56.900 56.048 -0.008 0.000 1.216 59 H CB -2.279 27.582 29.762 0.164 0.000 1.055 59 H HN 0.677 nan 8.280 nan 0.000 0.351 60 H N 0.669 119.686 119.070 -0.088 0.000 2.473 60 H HA 0.409 4.967 4.556 0.002 0.000 0.327 60 H C -0.020 175.033 175.328 -0.457 0.000 1.105 60 H CA -0.332 55.695 56.048 -0.036 0.000 1.280 60 H CB 0.894 30.635 29.762 -0.034 0.000 1.450 60 H HN 0.293 nan 8.280 nan 0.000 0.492 61 H N 2.860 121.949 119.070 0.031 0.000 2.708 61 H HA 0.265 4.822 4.556 0.002 0.000 0.320 61 H C -0.721 174.286 175.328 -0.535 0.000 0.991 61 H CA -0.582 55.218 56.048 -0.414 0.000 1.243 61 H CB 0.818 30.179 29.762 -0.668 0.000 1.446 61 H HN 0.269 nan 8.280 nan 0.000 0.502 62 L N 3.444 124.381 121.223 -0.475 0.000 2.305 62 L HA 0.358 4.699 4.340 0.002 0.000 0.284 62 L C -0.768 175.923 176.870 -0.298 0.000 1.013 62 L CA -0.435 54.223 54.840 -0.304 0.000 0.819 62 L CB 0.861 42.713 42.059 -0.346 0.000 1.227 62 L HN 0.511 nan 8.230 nan 0.000 0.417 63 W N 1.096 122.478 121.300 0.137 0.000 2.706 63 W HA 0.531 5.192 4.660 0.002 0.000 0.346 63 W C -0.160 176.439 176.519 0.133 0.000 1.071 63 W CA -0.791 56.621 57.345 0.112 0.000 1.206 63 W CB 2.221 31.745 29.460 0.106 0.000 1.413 63 W HN 0.293 nan 8.180 nan 0.000 0.542 64 S N 1.593 117.510 115.700 0.360 0.000 2.554 64 S HA 0.504 4.975 4.470 0.002 0.000 0.278 64 S C -0.163 174.568 174.600 0.218 0.000 1.242 64 S CA -0.654 57.715 58.200 0.280 0.000 1.051 64 S CB 0.625 63.954 63.200 0.216 0.000 0.986 64 S HN 0.197 nan 8.310 nan 0.000 0.502 65 L N 3.431 124.755 121.223 0.169 0.000 2.261 65 L HA 0.412 4.754 4.340 0.002 0.000 0.289 65 L C 0.339 177.192 176.870 -0.028 0.000 1.059 65 L CA -0.228 54.646 54.840 0.056 0.000 0.816 65 L CB 0.337 42.416 42.059 0.033 0.000 1.191 65 L HN 0.444 nan 8.230 nan 0.000 0.431 66 K N 2.296 122.664 120.400 -0.053 0.000 2.156 66 K HA 0.244 4.566 4.320 0.002 0.000 0.271 66 K C 0.468 176.965 176.600 -0.171 0.000 0.995 66 K CA -0.609 55.619 56.287 -0.097 0.000 0.890 66 K CB 1.577 34.048 32.500 -0.048 0.000 1.073 66 K HN 0.431 nan 8.250 nan 0.000 0.454 67 L N 3.082 124.161 121.223 -0.240 0.000 2.556 67 L HA 0.333 4.674 4.340 0.002 0.000 0.226 67 L C -0.637 176.127 176.870 -0.177 0.000 1.089 67 L CA 0.957 55.615 54.840 -0.305 0.000 0.864 67 L CB 0.074 41.822 42.059 -0.517 0.000 1.067 67 L HN 0.680 nan 8.230 nan 0.000 0.477 68 N N -1.478 117.147 118.700 -0.125 0.000 3.039 68 N HA 0.105 4.847 4.740 0.002 0.000 0.257 68 N C -0.275 175.202 175.510 -0.056 0.000 1.497 68 N CA 0.000 53.007 53.050 -0.073 0.000 0.861 68 N CB 0.747 39.202 38.487 -0.052 0.000 1.479 68 N HN 0.088 nan 8.380 nan 0.000 0.547 69 E N 0.724 120.903 120.200 -0.035 0.000 2.463 69 E HA -0.194 4.157 4.350 0.002 0.000 0.201 69 E C 0.173 176.762 176.600 -0.018 0.000 1.045 69 E CA 1.414 57.800 56.400 -0.023 0.000 0.872 69 E CB -0.123 29.568 29.700 -0.014 0.000 0.797 69 E HN 0.554 nan 8.360 nan 0.000 0.538 70 K N -0.442 119.944 120.400 -0.024 0.000 2.517 70 K HA 0.277 4.599 4.320 0.002 0.000 0.210 70 K C -0.132 176.453 176.600 -0.026 0.000 1.166 70 K CA -0.434 55.843 56.287 -0.016 0.000 1.030 70 K CB 0.707 33.203 32.500 -0.007 0.000 0.974 70 K HN -0.165 nan 8.250 nan 0.000 0.585 71 D N 1.525 121.892 120.400 -0.056 0.000 2.492 71 D HA 0.347 4.988 4.640 0.002 0.000 0.248 71 D C -0.940 175.270 176.300 -0.150 0.000 1.101 71 D CA -0.467 53.477 54.000 -0.093 0.000 0.840 71 D CB 1.341 42.078 40.800 -0.106 0.000 1.209 71 D HN 0.111 nan 8.370 nan 0.000 0.524 72 I N 4.024 124.511 120.570 -0.138 0.000 2.336 72 I HA 0.113 4.284 4.170 0.002 0.000 0.292 72 I C 1.431 177.396 176.117 -0.254 0.000 0.991 72 I CA -0.510 60.720 61.300 -0.116 0.000 1.227 72 I CB 1.998 40.008 38.000 0.017 0.000 1.366 72 I HN 0.279 nan 8.210 nan 0.000 0.466 73 V N 2.626 122.370 119.914 -0.282 0.000 3.572 73 V HA 0.621 4.742 4.120 0.002 0.000 0.260 73 V C 0.540 176.674 176.094 0.067 0.000 1.324 73 V CA 0.501 62.528 62.300 -0.454 0.000 1.068 73 V CB 0.604 31.992 31.823 -0.724 0.000 0.837 73 V HN 0.760 nan 8.190 nan 0.000 0.450 74 G N -0.305 108.538 108.800 0.070 0.000 2.682 74 G HA2 0.570 4.532 3.960 0.002 0.000 0.303 74 G HA3 0.570 4.532 3.960 0.002 0.000 0.303 74 G C -2.134 172.864 174.900 0.164 0.000 1.341 74 G CA -0.347 44.700 45.100 -0.087 0.000 0.784 74 G HN 0.841 nan 8.290 nan 0.000 0.497 75 W N -1.471 119.885 121.300 0.093 0.000 3.031 75 W HA 0.840 5.501 4.660 0.002 0.000 0.337 75 W C -1.845 174.877 176.519 0.339 0.000 1.187 75 W CA -1.564 55.871 57.345 0.150 0.000 1.166 75 W CB 1.829 31.277 29.460 -0.020 0.000 1.437 75 W HN 0.648 nan 8.180 nan 0.000 0.551 76 L N 3.341 124.894 121.223 0.550 0.000 2.562 76 L HA 0.576 4.917 4.340 0.002 0.000 0.266 76 L C -2.199 175.036 176.870 0.608 0.000 0.949 76 L CA -0.962 54.222 54.840 0.574 0.000 0.879 76 L CB 1.278 43.613 42.059 0.460 0.000 1.278 76 L HN 0.705 nan 8.230 nan 0.000 0.404 77 W N 8.246 129.759 121.300 0.354 0.000 2.715 77 W HA 0.742 5.404 4.660 0.003 0.000 0.331 77 W C -1.683 175.014 176.519 0.298 0.000 1.031 77 W CA -1.796 55.706 57.345 0.261 0.000 1.237 77 W CB 1.085 30.703 29.460 0.263 0.000 1.378 77 W HN 0.627 nan 8.180 nan 0.000 0.454 78 I N 3.166 124.085 120.570 0.581 0.000 2.785 78 I HA 0.622 4.793 4.170 0.002 0.000 0.302 78 I C -1.531 174.894 176.117 0.514 0.000 1.069 78 I CA -1.053 60.460 61.300 0.354 0.000 1.045 78 I CB 2.498 40.649 38.000 0.251 0.000 1.236 78 I HN 0.551 nan 8.210 nan 0.000 0.429 79 H N 4.406 123.629 119.070 0.254 0.000 2.489 79 H HA 0.837 5.394 4.556 0.002 0.000 0.343 79 H C -1.491 173.887 175.328 0.082 0.000 1.086 79 H CA -0.641 55.465 56.048 0.096 0.000 1.198 79 H CB 1.839 31.672 29.762 0.118 0.000 1.490 79 H HN 0.928 nan 8.280 nan 0.000 0.504 80 A N 5.096 127.802 122.820 -0.190 0.000 2.499 80 A HA 0.308 4.630 4.320 0.002 0.000 0.280 80 A C -0.711 176.717 177.584 -0.261 0.000 1.135 80 A CA -0.847 51.061 52.037 -0.215 0.000 0.744 80 A CB 0.534 19.554 19.000 0.033 0.000 1.213 80 A HN 0.840 nan 8.150 nan 0.000 0.434 81 E N 4.407 124.388 120.200 -0.364 0.000 2.299 81 E HA 0.116 4.468 4.350 0.002 0.000 0.272 81 E C -1.431 175.046 176.600 -0.204 0.000 1.043 81 E CA -1.613 54.619 56.400 -0.280 0.000 0.895 81 E CB 1.119 30.750 29.700 -0.116 0.000 1.011 81 E HN 0.480 nan 8.360 nan 0.000 0.432 82 P HA -0.149 nan 4.420 nan 0.000 0.228 82 P C 0.129 177.380 177.300 -0.081 0.000 1.151 82 P CA 1.160 64.163 63.100 -0.161 0.000 0.770 82 P CB 0.358 31.946 31.700 -0.188 0.000 0.786 83 E N -1.613 118.539 120.200 -0.080 0.000 2.558 83 E HA 0.028 4.379 4.350 0.002 0.000 0.205 83 E C 0.409 177.002 176.600 -0.012 0.000 1.006 83 E CA -0.359 56.019 56.400 -0.036 0.000 0.961 83 E CB -0.066 29.610 29.700 -0.041 0.000 1.044 83 E HN 0.323 nan 8.360 nan 0.000 0.465 84 H N 1.794 120.813 119.070 -0.086 0.000 3.004 84 H HA 0.023 4.580 4.556 0.002 0.000 0.316 84 H C -1.788 173.509 175.328 -0.051 0.000 1.014 84 H CA -1.326 54.680 56.048 -0.071 0.000 1.454 84 H CB 1.226 30.935 29.762 -0.089 0.000 1.472 84 H HN -0.062 nan 8.280 nan 0.000 0.571 85 P HA -0.108 nan 4.420 nan 0.000 0.221 85 P C 0.471 177.833 177.300 0.103 0.000 1.145 85 P CA 1.393 64.470 63.100 -0.038 0.000 0.795 85 P CB 0.269 31.882 31.700 -0.145 0.000 0.775 86 Q N -1.733 118.285 119.800 0.363 0.000 2.194 86 Q HA 0.155 4.496 4.340 0.002 0.000 0.214 86 Q C -0.180 175.878 176.000 0.097 0.000 0.838 86 Q CA -0.133 55.792 55.803 0.203 0.000 0.972 86 Q CB 0.236 29.093 28.738 0.199 0.000 1.131 86 Q HN 0.072 nan 8.270 nan 0.000 0.498 87 Q N 0.925 120.801 119.800 0.126 0.000 2.453 87 Q HA -0.226 4.115 4.340 0.002 0.000 0.294 87 Q C -0.596 175.327 176.000 -0.128 0.000 1.295 87 Q CA 0.882 56.682 55.803 -0.004 0.000 0.853 87 Q CB -1.217 27.516 28.738 -0.008 0.000 1.193 87 Q HN 0.388 nan 8.270 nan 0.000 0.461 88 E N -0.458 119.527 120.200 -0.359 0.000 2.301 88 E HA 0.607 4.958 4.350 0.002 0.000 0.275 88 E C -0.603 175.787 176.600 -0.350 0.000 1.030 88 E CA 0.166 56.306 56.400 -0.433 0.000 0.852 88 E CB 0.753 30.020 29.700 -0.722 0.000 1.060 88 E HN 0.341 nan 8.360 nan 0.000 0.401 89 A N 4.136 126.845 122.820 -0.184 0.000 2.350 89 A HA 0.498 4.819 4.320 0.002 0.000 0.324 89 A C -1.518 176.037 177.584 -0.049 0.000 1.118 89 A CA -0.609 51.366 52.037 -0.103 0.000 0.783 89 A CB 0.622 19.603 19.000 -0.031 0.000 1.236 89 A HN 0.642 nan 8.150 nan 0.000 0.457 90 F N 2.911 122.737 119.950 -0.207 0.000 2.411 90 F HA 0.569 5.097 4.527 0.002 0.000 0.352 90 F C -0.171 175.453 175.800 -0.294 0.000 1.123 90 F CA -0.745 57.086 58.000 -0.282 0.000 1.044 90 F CB 0.950 39.702 39.000 -0.414 0.000 1.135 90 F HN 0.457 nan 8.300 nan 0.000 0.461 91 I N 8.285 128.339 120.570 -0.861 0.000 2.389 91 I HA -0.045 4.126 4.170 0.002 0.000 0.295 91 I C 0.075 175.690 176.117 -0.836 0.000 1.117 91 I CA 0.166 61.087 61.300 -0.630 0.000 1.317 91 I CB 0.062 37.759 38.000 -0.505 0.000 1.431 91 I HN 0.762 nan 8.210 nan 0.000 0.521 92 Y N 2.924 122.914 120.300 -0.518 0.000 2.286 92 Y HA -0.004 4.547 4.550 0.002 0.000 0.293 92 Y C 0.957 176.643 175.900 -0.355 0.000 1.124 92 Y CA 0.977 58.721 58.100 -0.594 0.000 1.178 92 Y CB 0.180 37.741 38.460 -1.499 0.000 1.010 92 Y HN 0.507 nan 8.280 nan 0.000 0.536 93 D N -1.790 118.662 120.400 0.088 0.000 2.803 93 D HA 0.261 4.902 4.640 0.002 0.000 0.218 93 D C -2.117 174.593 176.300 0.684 0.000 1.245 93 D CA -0.461 53.847 54.000 0.513 0.000 0.821 93 D CB 1.609 42.907 40.800 0.831 0.000 1.626 93 D HN -0.208 nan 8.370 nan 0.000 0.487 94 F N 2.023 122.243 119.950 0.450 0.000 2.639 94 F HA 0.662 5.190 4.527 0.002 0.000 0.320 94 F C -0.775 174.937 175.800 -0.147 0.000 1.128 94 F CA 0.116 58.173 58.000 0.094 0.000 1.037 94 F CB 1.389 40.433 39.000 0.072 0.000 1.288 94 F HN 0.487 nan 8.300 nan 0.000 0.463 95 G N 4.220 112.178 108.800 -1.403 0.000 2.342 95 G HA2 0.555 4.516 3.960 0.002 0.000 0.297 95 G HA3 0.555 4.516 3.960 0.002 0.000 0.297 95 G C -2.647 171.169 174.900 -1.807 0.000 1.313 95 G CA -0.815 43.382 45.100 -1.505 0.000 0.830 95 G HN 0.762 nan 8.290 nan 0.000 0.506 96 L N -0.472 120.014 121.223 -1.229 0.000 2.409 96 L HA 0.505 4.847 4.340 0.002 0.000 0.262 96 L C -0.911 175.737 176.870 -0.371 0.000 0.992 96 L CA -1.030 53.405 54.840 -0.676 0.000 0.817 96 L CB 2.373 44.289 42.059 -0.238 0.000 1.350 96 L HN 0.622 nan 8.230 nan 0.000 0.411 97 Y N 0.646 120.990 120.300 0.072 0.000 2.397 97 Y HA -0.051 4.501 4.550 0.002 0.000 0.335 97 Y C 1.518 177.447 175.900 0.048 0.000 1.213 97 Y CA 0.298 58.455 58.100 0.095 0.000 1.391 97 Y CB 0.602 39.206 38.460 0.241 0.000 1.293 97 Y HN 0.675 nan 8.280 nan 0.000 0.557 98 E N 2.370 122.648 120.200 0.130 0.000 2.108 98 E HA -0.249 4.102 4.350 0.002 0.000 0.203 98 E C -0.827 175.734 176.600 -0.065 0.000 1.022 98 E CA 1.875 58.302 56.400 0.044 0.000 0.823 98 E CB -0.811 28.930 29.700 0.069 0.000 0.744 98 E HN 0.579 nan 8.360 nan 0.000 0.456 99 P HA -0.138 nan 4.420 nan 0.000 0.223 99 P C -0.114 176.835 177.300 -0.585 0.000 1.144 99 P CA 1.217 64.011 63.100 -0.509 0.000 0.783 99 P CB -0.064 31.126 31.700 -0.849 0.000 0.771 100 Y N -2.136 118.234 120.300 0.117 0.000 2.557 100 Y HA 0.294 4.845 4.550 0.002 0.000 0.247 100 Y C 1.101 177.035 175.900 0.056 0.000 1.164 100 Y CA -0.640 57.569 58.100 0.181 0.000 1.218 100 Y CB -0.174 38.488 38.460 0.336 0.000 1.210 100 Y HN -0.239 nan 8.280 nan 0.000 0.529 101 R N 0.128 120.663 120.500 0.060 0.000 2.637 101 R HA 0.424 4.765 4.340 0.002 0.000 0.269 101 R C 1.145 177.392 176.300 -0.087 0.000 1.089 101 R CA 0.386 56.470 56.100 -0.026 0.000 1.177 101 R CB 0.117 30.398 30.300 -0.033 0.000 1.091 101 R HN 0.408 nan 8.270 nan 0.000 0.540 102 G N 0.994 109.727 108.800 -0.112 0.000 2.273 102 G HA2 -0.324 3.637 3.960 0.002 0.000 0.280 102 G HA3 -0.324 3.637 3.960 0.002 0.000 0.280 102 G C 0.229 175.018 174.900 -0.185 0.000 1.047 102 G CA 0.699 45.726 45.100 -0.122 0.000 0.869 102 G HN 0.622 nan 8.290 nan 0.000 0.502 103 K N -1.126 119.079 120.400 -0.324 0.000 2.520 103 K HA 0.427 4.748 4.320 0.002 0.000 0.206 103 K C 1.645 177.937 176.600 -0.513 0.000 1.122 103 K CA 0.178 56.171 56.287 -0.490 0.000 1.045 103 K CB 1.118 33.129 32.500 -0.815 0.000 0.932 103 K HN 1.219 nan 8.250 nan 0.000 0.571 104 G N 1.115 109.727 108.800 -0.314 0.000 2.175 104 G HA2 -0.329 3.632 3.960 0.002 0.000 0.244 104 G HA3 -0.329 3.632 3.960 0.002 0.000 0.244 104 G C 0.644 175.545 174.900 0.002 0.000 0.982 104 G CA 0.216 45.236 45.100 -0.134 0.000 0.641 104 G HN 0.409 nan 8.290 nan 0.000 0.527 105 Y N 0.401 120.706 120.300 0.008 0.000 2.293 105 Y HA 0.067 4.619 4.550 0.002 0.000 0.291 105 Y C 3.203 179.124 175.900 0.035 0.000 1.137 105 Y CA 1.070 59.176 58.100 0.010 0.000 1.202 105 Y CB -0.271 38.187 38.460 -0.002 0.000 0.990 105 Y HN 0.419 nan 8.280 nan 0.000 0.537 106 A N 0.824 123.736 122.820 0.155 0.000 1.883 106 A HA -0.239 4.082 4.320 0.002 0.000 0.217 106 A C 2.104 179.840 177.584 0.254 0.000 1.186 106 A CA 1.931 54.080 52.037 0.187 0.000 0.624 106 A CB -0.526 18.483 19.000 0.016 0.000 0.822 106 A HN 0.371 nan 8.150 nan 0.000 0.444 107 K N -0.780 119.705 120.400 0.142 0.000 2.097 107 K HA -0.139 4.182 4.320 0.002 0.000 0.205 107 K C 2.351 179.011 176.600 0.100 0.000 1.050 107 K CA 1.503 57.859 56.287 0.115 0.000 0.938 107 K CB -0.162 32.378 32.500 0.067 0.000 0.718 107 K HN 0.615 nan 8.250 nan 0.000 0.442 108 Q N -0.159 119.706 119.800 0.108 0.000 2.119 108 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 108 Q C 2.102 178.134 176.000 0.054 0.000 0.972 108 Q CA 1.309 57.158 55.803 0.077 0.000 0.847 108 Q CB -0.060 28.741 28.738 0.104 0.000 0.903 108 Q HN 0.314 nan 8.270 nan 0.000 0.433 109 A N 0.665 123.550 122.820 0.109 0.000 1.930 109 A HA -0.124 4.197 4.320 0.002 0.000 0.217 109 A C 2.012 179.572 177.584 -0.040 0.000 1.175 109 A CA 0.932 53.015 52.037 0.076 0.000 0.627 109 A CB -0.500 18.664 19.000 0.274 0.000 0.815 109 A HN 0.271 nan 8.150 nan 0.000 0.443 110 L N -0.903 120.322 121.223 0.003 0.000 2.093 110 L HA -0.139 4.203 4.340 0.002 0.000 0.208 110 L C 3.042 179.883 176.870 -0.047 0.000 1.085 110 L CA 0.924 55.728 54.840 -0.059 0.000 0.755 110 L CB -0.416 41.689 42.059 0.077 0.000 0.904 110 L HN 0.427 nan 8.230 nan 0.000 0.435 111 A N -0.070 122.737 122.820 -0.021 0.000 1.930 111 A HA -0.114 4.208 4.320 0.002 0.000 0.217 111 A C 2.514 180.051 177.584 -0.079 0.000 1.175 111 A CA 1.513 53.526 52.037 -0.039 0.000 0.627 111 A CB -0.599 18.390 19.000 -0.018 0.000 0.815 111 A HN 0.379 nan 8.150 nan 0.000 0.443 112 A N -0.301 122.461 122.820 -0.097 0.000 1.933 112 A HA -0.018 4.304 4.320 0.002 0.000 0.218 112 A C 2.127 179.580 177.584 -0.218 0.000 1.175 112 A CA 1.669 53.613 52.037 -0.154 0.000 0.628 112 A CB -0.582 18.316 19.000 -0.170 0.000 0.814 112 A HN 0.800 nan 8.150 nan 0.000 0.444 113 L N 0.381 121.475 121.223 -0.216 0.000 2.056 113 L HA -0.159 4.182 4.340 0.002 0.000 0.207 113 L C 2.038 178.813 176.870 -0.159 0.000 1.078 113 L CA 2.718 57.417 54.840 -0.235 0.000 0.749 113 L CB -0.583 41.353 42.059 -0.205 0.000 0.901 113 L HN 0.549 nan 8.230 nan 0.000 0.433 114 D N -0.896 119.432 120.400 -0.121 0.000 2.104 114 D HA -0.319 4.322 4.640 0.002 0.000 0.194 114 D C 1.980 178.221 176.300 -0.100 0.000 0.994 114 D CA 1.884 55.825 54.000 -0.099 0.000 0.830 114 D CB -0.038 40.710 40.800 -0.086 0.000 0.959 114 D HN 0.661 nan 8.370 nan 0.000 0.452 115 Q N -0.026 119.710 119.800 -0.108 0.000 2.084 115 Q HA -0.152 4.190 4.340 0.002 0.000 0.202 115 Q C 2.185 178.118 176.000 -0.112 0.000 0.978 115 Q CA 1.697 57.439 55.803 -0.100 0.000 0.844 115 Q CB -0.136 28.542 28.738 -0.100 0.000 0.898 115 Q HN 0.339 nan 8.270 nan 0.000 0.426 116 A N 0.555 123.277 122.820 -0.164 0.000 1.898 116 A HA -0.092 4.229 4.320 0.002 0.000 0.216 116 A C 2.251 179.780 177.584 -0.093 0.000 1.181 116 A CA 1.570 53.501 52.037 -0.177 0.000 0.620 116 A CB -0.911 17.864 19.000 -0.375 0.000 0.819 116 A HN 0.539 nan 8.150 nan 0.000 0.442 117 A N 0.092 122.863 122.820 -0.082 0.000 1.902 117 A HA -0.176 4.146 4.320 0.002 0.000 0.217 117 A C 2.238 179.794 177.584 -0.046 0.000 1.181 117 A CA 1.470 53.480 52.037 -0.044 0.000 0.623 117 A CB -0.488 18.485 19.000 -0.045 0.000 0.818 117 A HN 0.503 nan 8.150 nan 0.000 0.443 118 R N -0.129 120.338 120.500 -0.056 0.000 2.081 118 R HA -0.069 4.272 4.340 0.002 0.000 0.235 118 R C 2.271 178.548 176.300 -0.037 0.000 1.131 118 R CA 1.534 57.605 56.100 -0.047 0.000 0.960 118 R CB -0.969 29.301 30.300 -0.051 0.000 0.856 118 R HN 0.470 nan 8.270 nan 0.000 0.436 119 S N 0.860 116.536 115.700 -0.040 0.000 2.442 119 S HA -0.008 4.463 4.470 0.002 0.000 0.236 119 S C 1.748 176.339 174.600 -0.016 0.000 1.007 119 S CA 1.047 59.231 58.200 -0.028 0.000 0.965 119 S CB -0.006 63.174 63.200 -0.032 0.000 0.773 119 S HN 0.276 nan 8.310 nan 0.000 0.504 120 M N -0.474 119.114 119.600 -0.019 0.000 2.371 120 M HA 0.208 4.689 4.480 0.002 0.000 0.246 120 M C 1.355 177.646 176.300 -0.015 0.000 1.103 120 M CA 0.367 55.658 55.300 -0.015 0.000 1.010 120 M CB 0.729 33.310 32.600 -0.031 0.000 1.457 120 M HN 0.427 nan 8.290 nan 0.000 0.486 121 G N 1.590 110.379 108.800 -0.019 0.000 2.159 121 G HA2 -0.209 3.752 3.960 0.002 0.000 0.227 121 G HA3 -0.209 3.752 3.960 0.002 0.000 0.227 121 G C 0.047 174.932 174.900 -0.025 0.000 0.986 121 G CA -0.487 44.603 45.100 -0.017 0.000 0.651 121 G HN 0.412 nan 8.290 nan 0.000 0.523 122 I N 0.566 121.117 120.570 -0.032 0.000 2.416 122 I HA 0.311 4.482 4.170 0.002 0.000 0.288 122 I C 1.619 177.706 176.117 -0.050 0.000 1.051 122 I CA -0.212 61.063 61.300 -0.043 0.000 1.375 122 I CB 1.015 38.991 38.000 -0.039 0.000 1.407 122 I HN 0.072 nan 8.210 nan 0.000 0.516 123 R N 4.439 124.905 120.500 -0.055 0.000 2.365 123 R HA 0.230 4.571 4.340 0.002 0.000 0.223 123 R C 0.058 176.314 176.300 -0.072 0.000 0.899 123 R CA 0.025 56.091 56.100 -0.056 0.000 1.059 123 R CB 0.562 30.839 30.300 -0.039 0.000 1.086 123 R HN 0.481 nan 8.270 nan 0.000 0.522 124 K N 0.776 121.124 120.400 -0.085 0.000 2.557 124 K HA 0.339 4.660 4.320 0.002 0.000 0.261 124 K C -1.734 174.812 176.600 -0.091 0.000 0.932 124 K CA -0.523 55.707 56.287 -0.094 0.000 0.829 124 K CB 1.538 33.988 32.500 -0.084 0.000 1.358 124 K HN -0.102 nan 8.250 nan 0.000 0.430 125 L N 2.378 123.557 121.223 -0.073 0.000 2.346 125 L HA 0.551 4.892 4.340 0.002 0.000 0.276 125 L C -0.627 176.286 176.870 0.070 0.000 1.006 125 L CA -0.778 54.058 54.840 -0.006 0.000 0.817 125 L CB 2.205 44.297 42.059 0.054 0.000 1.272 125 L HN 0.635 nan 8.230 nan 0.000 0.421 126 S N 3.009 118.707 115.700 -0.003 0.000 2.599 126 S HA 0.920 5.391 4.470 0.002 0.000 0.294 126 S C -1.016 173.316 174.600 -0.446 0.000 1.094 126 S CA -0.683 57.509 58.200 -0.013 0.000 0.931 126 S CB 2.474 65.786 63.200 0.186 0.000 1.093 126 S HN 0.440 nan 8.310 nan 0.000 0.488 127 L N -0.793 120.135 121.223 -0.491 0.000 2.671 127 L HA 0.645 4.987 4.340 0.002 0.000 0.259 127 L C -0.964 175.690 176.870 -0.361 0.000 1.021 127 L CA -0.733 53.573 54.840 -0.888 0.000 0.871 127 L CB 1.354 42.862 42.059 -0.919 0.000 1.472 127 L HN 0.804 nan 8.230 nan 0.000 0.410 128 H N 0.727 119.584 119.070 -0.355 0.000 2.499 128 H HA 0.927 5.484 4.556 0.002 0.000 0.340 128 H C -1.771 173.419 175.328 -0.230 0.000 1.148 128 H CA -0.659 55.303 56.048 -0.145 0.000 1.215 128 H CB 2.190 31.941 29.762 -0.018 0.000 1.529 128 H HN 0.633 nan 8.280 nan 0.000 0.510 129 V N 5.126 124.442 119.914 -0.997 0.000 2.932 129 V HA 0.189 4.310 4.120 0.002 0.000 0.307 129 V C -0.688 174.901 176.094 -0.841 0.000 1.147 129 V CA -0.817 61.136 62.300 -0.579 0.000 0.951 129 V CB 1.936 33.678 31.823 -0.135 0.000 1.031 129 V HN 0.619 nan 8.190 nan 0.000 0.426 130 F N 1.920 121.684 119.950 -0.310 0.000 2.484 130 F HA 0.407 4.935 4.527 0.002 0.000 0.360 130 F C 1.625 177.215 175.800 -0.350 0.000 1.101 130 F CA 0.583 58.388 58.000 -0.326 0.000 1.251 130 F CB 1.273 39.977 39.000 -0.493 0.000 1.132 130 F HN 0.681 nan 8.300 nan 0.000 0.570 131 A N 2.925 125.710 122.820 -0.058 0.000 1.948 131 A HA -0.244 4.077 4.320 0.002 0.000 0.220 131 A C 2.075 179.661 177.584 0.004 0.000 1.177 131 A CA 1.974 53.997 52.037 -0.022 0.000 0.636 131 A CB -1.264 17.757 19.000 0.034 0.000 0.815 131 A HN 0.924 nan 8.150 nan 0.000 0.449 132 H N -1.765 117.363 119.070 0.097 0.000 2.563 132 H HA 0.036 4.593 4.556 0.002 0.000 0.272 132 H C 0.219 175.585 175.328 0.063 0.000 1.005 132 H CA 0.837 56.920 56.048 0.058 0.000 1.171 132 H CB -0.325 29.452 29.762 0.025 0.000 1.351 132 H HN 0.359 nan 8.280 nan 0.000 0.602 133 N N 2.036 120.679 118.700 -0.096 0.000 3.034 133 N HA -0.028 4.713 4.740 0.002 0.000 0.265 133 N C 0.902 176.421 175.510 0.016 0.000 1.166 133 N CA -0.141 52.917 53.050 0.014 0.000 1.081 133 N CB 0.696 39.190 38.487 0.012 0.000 1.378 133 N HN 0.303 nan 8.380 nan 0.000 0.520 134 Q N -0.123 119.699 119.800 0.036 0.000 2.084 134 Q HA -0.132 4.210 4.340 0.002 0.000 0.202 134 Q C 1.600 177.591 176.000 -0.014 0.000 0.978 134 Q CA 1.399 57.212 55.803 0.015 0.000 0.844 134 Q CB -0.653 28.100 28.738 0.025 0.000 0.898 134 Q HN 0.571 nan 8.270 nan 0.000 0.426 135 T N 0.317 114.860 114.554 -0.018 0.000 2.777 135 T HA -0.058 4.293 4.350 0.002 0.000 0.266 135 T C 1.808 176.431 174.700 -0.129 0.000 1.040 135 T CA 1.512 63.579 62.100 -0.055 0.000 1.141 135 T CB -0.090 68.754 68.868 -0.040 0.000 0.868 135 T HN 0.315 nan 8.240 nan 0.000 0.444 136 A N 1.431 124.164 122.820 -0.145 0.000 1.902 136 A HA -0.021 4.301 4.320 0.002 0.000 0.217 136 A C 2.474 179.815 177.584 -0.406 0.000 1.181 136 A CA 1.486 53.316 52.037 -0.344 0.000 0.623 136 A CB -0.567 18.327 19.000 -0.177 0.000 0.818 136 A HN 0.614 nan 8.150 nan 0.000 0.443 137 R N -0.346 120.085 120.500 -0.115 0.000 2.073 137 R HA -0.137 4.204 4.340 0.002 0.000 0.234 137 R C 2.394 178.686 176.300 -0.014 0.000 1.134 137 R CA 1.653 57.755 56.100 0.004 0.000 0.952 137 R CB -0.340 29.971 30.300 0.019 0.000 0.850 137 R HN 0.623 nan 8.270 nan 0.000 0.433 138 K N 1.153 121.525 120.400 -0.047 0.000 2.063 138 K HA -0.192 4.130 4.320 0.002 0.000 0.208 138 K C 2.152 178.727 176.600 -0.041 0.000 1.048 138 K CA 1.387 57.658 56.287 -0.028 0.000 0.928 138 K CB -0.173 32.309 32.500 -0.031 0.000 0.713 138 K HN 0.071 nan 8.250 nan 0.000 0.442 139 L N 0.623 121.764 121.223 -0.136 0.000 1.970 139 L HA -0.207 4.134 4.340 0.002 0.000 0.212 139 L C 2.042 178.894 176.870 -0.029 0.000 1.071 139 L CA 1.736 56.489 54.840 -0.144 0.000 0.751 139 L CB -0.773 41.107 42.059 -0.299 0.000 0.889 139 L HN 0.276 nan 8.230 nan 0.000 0.432 140 Y N -0.011 120.316 120.300 0.045 0.000 2.165 140 Y HA -0.272 4.279 4.550 0.002 0.000 0.286 140 Y C 2.622 178.644 175.900 0.204 0.000 1.155 140 Y CA 1.355 59.505 58.100 0.084 0.000 1.164 140 Y CB -0.335 38.031 38.460 -0.157 0.000 0.978 140 Y HN 0.358 nan 8.280 nan 0.000 0.513 141 E N 0.299 120.644 120.200 0.241 0.000 2.058 141 E HA -0.274 4.077 4.350 0.002 0.000 0.194 141 E C 2.071 178.750 176.600 0.132 0.000 0.997 141 E CA 1.614 58.114 56.400 0.166 0.000 0.801 141 E CB -0.185 29.572 29.700 0.095 0.000 0.746 141 E HN 0.598 nan 8.360 nan 0.000 0.450 142 Q N -0.384 119.476 119.800 0.101 0.000 2.291 142 Q HA -0.101 4.240 4.340 0.002 0.000 0.206 142 Q C 1.540 177.595 176.000 0.093 0.000 0.976 142 Q CA 1.550 57.396 55.803 0.072 0.000 0.875 142 Q CB -0.022 28.742 28.738 0.043 0.000 0.927 142 Q HN 0.288 nan 8.270 nan 0.000 0.450 143 T N -3.673 110.983 114.554 0.171 0.000 3.223 143 T HA 0.459 4.810 4.350 0.002 0.000 0.259 143 T C 1.083 175.821 174.700 0.065 0.000 1.015 143 T CA 0.149 62.344 62.100 0.159 0.000 0.908 143 T CB 0.796 69.812 68.868 0.247 0.000 1.054 143 T HN 0.398 nan 8.240 nan 0.000 0.567 144 G N 0.925 109.750 108.800 0.042 0.000 2.176 144 G HA2 -0.193 3.768 3.960 0.002 0.000 0.232 144 G HA3 -0.193 3.768 3.960 0.002 0.000 0.232 144 G C -0.148 174.661 174.900 -0.151 0.000 0.986 144 G CA -0.671 44.374 45.100 -0.092 0.000 0.643 144 G HN 0.530 nan 8.290 nan 0.000 0.522 145 F N 1.671 121.630 119.950 0.015 0.000 2.429 145 F HA 0.586 5.114 4.527 0.001 0.000 0.348 145 F C 1.063 176.862 175.800 -0.001 0.000 1.109 145 F CA 0.185 58.179 58.000 -0.010 0.000 1.232 145 F CB 0.879 39.865 39.000 -0.024 0.000 1.157 145 F HN 0.101 nan 8.300 nan 0.000 0.564 146 Q N 1.657 121.547 119.800 0.150 0.000 2.377 146 Q HA 0.311 4.653 4.340 0.002 0.000 0.271 146 Q C -0.942 175.104 176.000 0.078 0.000 1.077 146 Q CA -1.092 54.764 55.803 0.087 0.000 0.820 146 Q CB 2.352 31.112 28.738 0.037 0.000 1.347 146 Q HN 0.562 nan 8.270 nan 0.000 0.444 147 E N 0.744 120.976 120.200 0.053 0.000 2.384 147 E HA -0.003 4.348 4.350 0.002 0.000 0.266 147 E C 0.361 176.977 176.600 0.026 0.000 1.012 147 E CA 0.549 56.967 56.400 0.031 0.000 0.901 147 E CB 0.728 30.440 29.700 0.021 0.000 0.967 147 E HN 0.754 nan 8.360 nan 0.000 0.435 148 T N -1.322 113.244 114.554 0.021 0.000 2.980 148 T HA 0.127 4.479 4.350 0.002 0.000 0.252 148 T C -0.182 174.527 174.700 0.016 0.000 0.962 148 T CA -0.270 61.843 62.100 0.021 0.000 0.932 148 T CB 0.352 69.237 68.868 0.028 0.000 1.188 148 T HN 0.345 nan 8.240 nan 0.000 0.500 149 D N 0.095 120.502 120.400 0.012 0.000 2.837 149 D HA 0.650 5.291 4.640 0.002 0.000 0.220 149 D C -1.547 174.754 176.300 0.003 0.000 1.236 149 D CA -0.521 53.486 54.000 0.011 0.000 0.838 149 D CB 2.703 43.513 40.800 0.016 0.000 1.647 149 D HN 0.137 nan 8.370 nan 0.000 0.486 150 V N 0.883 120.801 119.914 0.007 0.000 2.823 150 V HA 0.655 4.776 4.120 0.002 0.000 0.312 150 V C -0.599 175.504 176.094 0.015 0.000 1.072 150 V CA -0.842 61.460 62.300 0.004 0.000 0.937 150 V CB 2.158 33.984 31.823 0.005 0.000 1.013 150 V HN 0.404 nan 8.190 nan 0.000 0.430 151 V N 4.650 124.576 119.914 0.021 0.000 2.448 151 V HA 0.595 4.716 4.120 0.002 0.000 0.295 151 V C -0.208 175.908 176.094 0.036 0.000 1.025 151 V CA -0.317 62.003 62.300 0.033 0.000 0.859 151 V CB 1.586 33.438 31.823 0.047 0.000 0.988 151 V HN 0.851 nan 8.190 nan 0.000 0.431 152 M N 3.100 122.721 119.600 0.035 0.000 2.602 152 M HA 0.702 5.183 4.480 0.002 0.000 0.312 152 M C -0.410 175.912 176.300 0.037 0.000 1.181 152 M CA -0.381 54.941 55.300 0.035 0.000 0.910 152 M CB 2.393 35.010 32.600 0.028 0.000 1.723 152 M HN 0.603 nan 8.290 nan 0.000 0.459 153 S N 0.820 116.543 115.700 0.039 0.000 2.607 153 S HA 0.706 5.177 4.470 0.002 0.000 0.273 153 S C -1.895 172.724 174.600 0.032 0.000 1.148 153 S CA -0.821 57.402 58.200 0.037 0.000 0.833 153 S CB 2.126 65.352 63.200 0.044 0.000 1.130 153 S HN 0.695 nan 8.310 nan 0.000 0.470 154 K N 1.965 122.382 120.400 0.029 0.000 2.525 154 K HA 0.440 4.761 4.320 0.002 0.000 0.254 154 K C -1.696 174.918 176.600 0.023 0.000 0.934 154 K CA -0.659 55.642 56.287 0.024 0.000 0.802 154 K CB 1.323 33.835 32.500 0.021 0.000 1.295 154 K HN 0.545 nan 8.250 nan 0.000 0.433 155 K N 3.816 124.228 120.400 0.020 0.000 2.227 155 K HA 0.321 4.642 4.320 0.002 0.000 0.280 155 K C 0.079 176.688 176.600 0.015 0.000 1.041 155 K CA -0.477 55.821 56.287 0.018 0.000 0.905 155 K CB 0.961 33.471 32.500 0.016 0.000 1.068 155 K HN 0.405 nan 8.250 nan 0.000 0.470 156 L N 0.000 121.232 121.223 0.015 0.000 2.949 156 L HA 0.000 4.341 4.340 0.002 0.000 0.249 156 L CA 0.000 54.848 54.840 0.013 0.000 0.813 156 L CB 0.000 42.067 42.059 0.013 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502