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 1su1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKLMFASDI HGSLPATERV LELFAQSGAQ WLVILGDVLN HGPRNALPEG DATA SEQUENCE YAPAKVVERL NEVAHKVIAV RGNCDSEVDQ MLLHFPITAP WQQVLLEKQR DATA SEQUENCE LFLTHGHLFG PENLPALNQN DVLVYGHTHL PVAEQRGEIF HFNPGSVSIP DATA SEQUENCE KGGNPASYGM LDNDVLSVIA LNDQSIIAQV AINP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 M N 1.276 120.897 119.600 0.035 0.000 2.255 2 M HA 0.457 4.937 4.480 0.000 0.000 0.275 2 M C -2.013 174.319 176.300 0.054 0.000 1.050 2 M CA -0.137 55.196 55.300 0.055 0.000 0.978 2 M CB 1.873 34.511 32.600 0.065 0.000 1.761 2 M HN 0.088 nan 8.290 nan 0.000 0.479 3 K N 5.487 125.923 120.400 0.060 0.000 2.463 3 K HA 0.803 5.123 4.320 0.000 0.000 0.255 3 K C -2.098 174.546 176.600 0.073 0.000 0.942 3 K CA -0.490 55.831 56.287 0.057 0.000 0.814 3 K CB 1.180 33.698 32.500 0.030 0.000 1.122 3 K HN 0.807 nan 8.250 nan 0.000 0.425 4 L N 3.921 125.185 121.223 0.068 0.000 2.409 4 L HA 0.587 4.927 4.340 0.000 0.000 0.262 4 L C -0.647 176.182 176.870 -0.069 0.000 0.992 4 L CA -1.002 53.817 54.840 -0.035 0.000 0.817 4 L CB 2.244 44.181 42.059 -0.202 0.000 1.350 4 L HN 0.623 nan 8.230 nan 0.000 0.411 5 M N 1.936 121.466 119.600 -0.117 0.000 2.436 5 M HA 0.622 5.102 4.480 0.000 0.000 0.331 5 M C -1.825 174.339 176.300 -0.227 0.000 1.135 5 M CA -0.265 55.061 55.300 0.044 0.000 0.987 5 M CB 1.560 34.305 32.600 0.241 0.000 1.687 5 M HN 0.385 nan 8.290 nan 0.000 0.445 6 F N 2.904 122.983 119.950 0.214 0.000 2.520 6 F HA 0.806 5.333 4.527 0.000 0.000 0.322 6 F C -0.088 175.805 175.800 0.155 0.000 1.103 6 F CA -0.719 57.380 58.000 0.166 0.000 0.926 6 F CB 2.046 41.179 39.000 0.221 0.000 1.154 6 F HN 0.624 nan 8.300 nan 0.000 0.453 7 A N 1.785 124.747 122.820 0.237 0.000 2.422 7 A HA 0.795 5.115 4.320 0.000 0.000 0.302 7 A C -0.946 176.707 177.584 0.114 0.000 1.041 7 A CA -0.608 51.518 52.037 0.149 0.000 0.708 7 A CB 1.903 20.933 19.000 0.050 0.000 1.257 7 A HN 0.651 nan 8.150 nan 0.000 0.414 8 S N 0.891 116.638 115.700 0.077 0.000 2.588 8 S HA 0.567 5.037 4.470 0.000 0.000 0.275 8 S C -1.132 173.470 174.600 0.004 0.000 1.130 8 S CA -0.109 58.126 58.200 0.059 0.000 0.855 8 S CB 0.922 64.148 63.200 0.044 0.000 1.116 8 S HN 0.930 nan 8.310 nan 0.000 0.472 9 D N 1.613 122.014 120.400 0.001 0.000 2.803 9 D HA -0.150 4.490 4.640 0.000 0.000 0.233 9 D C 0.838 177.076 176.300 -0.103 0.000 1.182 9 D CA 0.828 54.750 54.000 -0.130 0.000 0.726 9 D CB -1.168 39.551 40.800 -0.136 0.000 0.987 9 D HN 0.526 nan 8.370 nan 0.000 0.412 10 I N 0.071 120.587 120.570 -0.091 0.000 2.286 10 I HA -0.187 3.983 4.170 0.000 0.000 0.245 10 I C 1.182 177.369 176.117 0.116 0.000 1.104 10 I CA 0.582 61.886 61.300 0.008 0.000 1.397 10 I CB -0.193 37.810 38.000 0.005 0.000 1.072 10 I HN 0.473 nan 8.210 nan 0.000 0.417 11 H N 0.418 119.547 119.070 0.098 0.000 2.776 11 H HA -0.184 4.372 4.556 0.000 0.000 0.300 11 H C 1.433 176.919 175.328 0.263 0.000 1.161 11 H CA 0.736 56.884 56.048 0.167 0.000 1.147 11 H CB -1.724 28.140 29.762 0.169 0.000 1.366 11 H HN 0.684 nan 8.280 nan 0.000 0.397 12 G N -0.636 108.293 108.800 0.215 0.000 2.179 12 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 12 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 12 G C 0.423 175.343 174.900 0.033 0.000 0.977 12 G CA 0.794 45.932 45.100 0.064 0.000 0.641 12 G HN 0.817 nan 8.290 nan 0.000 0.533 13 S N 0.328 116.107 115.700 0.132 0.000 2.429 13 S HA 0.385 4.855 4.470 0.000 0.000 0.292 13 S C 1.653 176.272 174.600 0.031 0.000 1.183 13 S CA 0.181 58.441 58.200 0.100 0.000 1.088 13 S CB 0.525 63.791 63.200 0.109 0.000 1.018 13 S HN 0.955 nan 8.310 nan 0.000 0.511 14 L N 8.268 129.493 121.223 0.003 0.000 2.046 14 L HA 0.171 4.511 4.340 0.000 0.000 0.208 14 L C -1.202 175.668 176.870 -0.000 0.000 1.077 14 L CA 1.796 56.629 54.840 -0.012 0.000 0.747 14 L CB -1.298 40.746 42.059 -0.025 0.000 0.896 14 L HN 0.459 nan 8.230 nan 0.000 0.432 15 P HA -0.127 nan 4.420 nan 0.000 0.215 15 P C 1.631 178.933 177.300 0.004 0.000 1.157 15 P CA 2.049 65.154 63.100 0.008 0.000 0.863 15 P CB -0.202 31.508 31.700 0.016 0.000 0.787 16 A N -0.900 121.927 122.820 0.013 0.000 1.908 16 A HA -0.201 4.120 4.320 0.000 0.000 0.218 16 A C 2.226 179.804 177.584 -0.011 0.000 1.181 16 A CA 2.493 54.534 52.037 0.006 0.000 0.627 16 A CB -1.940 17.074 19.000 0.023 0.000 0.818 16 A HN 0.166 nan 8.150 nan 0.000 0.445 17 T N -0.154 114.396 114.554 -0.006 0.000 2.708 17 T HA -0.135 4.215 4.350 0.000 0.000 0.266 17 T C 1.773 176.460 174.700 -0.023 0.000 1.037 17 T CA 1.658 63.748 62.100 -0.017 0.000 1.146 17 T CB -0.257 68.604 68.868 -0.012 0.000 0.865 17 T HN 0.661 nan 8.240 nan 0.000 0.435 18 E N 0.380 120.570 120.200 -0.017 0.000 2.110 18 E HA -0.132 4.218 4.350 0.000 0.000 0.193 18 E C 2.433 179.018 176.600 -0.025 0.000 0.988 18 E CA 0.757 57.147 56.400 -0.016 0.000 0.804 18 E CB -0.044 29.650 29.700 -0.011 0.000 0.745 18 E HN 0.126 nan 8.360 nan 0.000 0.458 19 R N 0.799 121.278 120.500 -0.035 0.000 2.066 19 R HA -0.096 4.244 4.340 0.000 0.000 0.232 19 R C 2.072 178.314 176.300 -0.097 0.000 1.131 19 R CA 1.111 57.177 56.100 -0.057 0.000 0.955 19 R CB -0.776 29.492 30.300 -0.054 0.000 0.851 19 R HN 0.002 nan 8.270 nan 0.000 0.432 20 V N 0.754 120.607 119.914 -0.101 0.000 2.282 20 V HA -0.243 3.877 4.120 0.000 0.000 0.249 20 V C 2.103 178.162 176.094 -0.058 0.000 1.057 20 V CA 1.742 63.963 62.300 -0.131 0.000 1.032 20 V CB -0.504 31.264 31.823 -0.090 0.000 0.645 20 V HN 0.229 nan 8.190 nan 0.000 0.447 21 L N 0.305 121.516 121.223 -0.021 0.000 2.201 21 L HA -0.152 4.188 4.340 0.000 0.000 0.212 21 L C 2.528 179.430 176.870 0.053 0.000 1.105 21 L CA 2.164 57.031 54.840 0.046 0.000 0.775 21 L CB -0.930 41.144 42.059 0.024 0.000 0.913 21 L HN 0.676 nan 8.230 nan 0.000 0.440 22 E N -0.816 119.383 120.200 -0.002 0.000 2.112 22 E HA -0.157 4.193 4.350 0.000 0.000 0.190 22 E C 2.174 178.757 176.600 -0.029 0.000 0.979 22 E CA 0.816 57.207 56.400 -0.016 0.000 0.814 22 E CB -0.483 29.201 29.700 -0.026 0.000 0.762 22 E HN 0.429 nan 8.360 nan 0.000 0.460 23 L N 0.009 121.199 121.223 -0.054 0.000 2.056 23 L HA -0.083 4.257 4.340 0.000 0.000 0.207 23 L C 2.555 179.428 176.870 0.005 0.000 1.078 23 L CA 1.083 55.880 54.840 -0.073 0.000 0.749 23 L CB -0.477 41.432 42.059 -0.250 0.000 0.901 23 L HN 0.172 nan 8.230 nan 0.000 0.433 24 F N 1.240 121.124 119.950 -0.110 0.000 2.102 24 F HA -0.224 4.303 4.527 0.000 0.000 0.298 24 F C 2.434 178.191 175.800 -0.072 0.000 1.105 24 F CA 1.217 59.168 58.000 -0.081 0.000 1.239 24 F CB -0.482 38.461 39.000 -0.094 0.000 0.991 24 F HN -0.005 nan 8.300 nan 0.000 0.474 25 A N -0.298 122.396 122.820 -0.209 0.000 2.076 25 A HA -0.212 4.108 4.320 0.000 0.000 0.220 25 A C 2.033 179.470 177.584 -0.245 0.000 1.160 25 A CA 1.851 53.710 52.037 -0.296 0.000 0.653 25 A CB -0.674 18.254 19.000 -0.121 0.000 0.801 25 A HN 0.681 nan 8.150 nan 0.000 0.455 26 Q N -0.550 119.153 119.800 -0.162 0.000 2.391 26 Q HA -0.022 4.318 4.340 0.000 0.000 0.211 26 Q C 2.191 178.129 176.000 -0.105 0.000 0.908 26 Q CA 0.846 56.582 55.803 -0.110 0.000 0.920 26 Q CB 0.010 28.714 28.738 -0.056 0.000 1.056 26 Q HN 0.803 nan 8.270 nan 0.000 0.523 27 S N 0.169 115.798 115.700 -0.118 0.000 2.382 27 S HA -0.060 4.410 4.470 0.000 0.000 0.228 27 S C 1.760 176.301 174.600 -0.099 0.000 1.027 27 S CA 1.015 59.178 58.200 -0.061 0.000 0.991 27 S CB -0.438 62.771 63.200 0.015 0.000 0.823 27 S HN 0.533 nan 8.310 nan 0.000 0.469 28 G N 0.998 109.678 108.800 -0.200 0.000 2.143 28 G HA2 -0.077 3.883 3.960 0.000 0.000 0.249 28 G HA3 -0.077 3.883 3.960 0.000 0.000 0.249 28 G C 0.221 175.028 174.900 -0.155 0.000 0.981 28 G CA 0.182 45.176 45.100 -0.176 0.000 0.665 28 G HN 1.369 nan 8.290 nan 0.000 0.528 29 A N -0.342 122.390 122.820 -0.148 0.000 2.462 29 A HA 0.633 4.953 4.320 0.000 0.000 0.243 29 A C 1.253 178.799 177.584 -0.064 0.000 1.076 29 A CA 1.209 53.233 52.037 -0.022 0.000 0.773 29 A CB 0.458 19.551 19.000 0.154 0.000 1.010 29 A HN 0.549 nan 8.150 nan 0.000 0.493 30 Q N 0.355 120.118 119.800 -0.061 0.000 2.079 30 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 30 Q C -0.647 175.077 176.000 -0.461 0.000 0.974 30 Q CA 1.230 56.870 55.803 -0.271 0.000 0.840 30 Q CB 0.059 28.689 28.738 -0.180 0.000 0.898 30 Q HN 0.780 nan 8.270 nan 0.000 0.430 31 W N -0.594 120.750 121.300 0.073 0.000 3.031 31 W HA 0.422 5.082 4.660 0.000 0.000 0.337 31 W C -1.369 175.071 176.519 -0.131 0.000 1.187 31 W CA -0.988 56.353 57.345 -0.006 0.000 1.166 31 W CB 0.990 30.387 29.460 -0.105 0.000 1.437 31 W HN -0.123 nan 8.180 nan 0.000 0.551 32 L N 2.932 124.027 121.223 -0.213 0.000 2.262 32 L HA 0.656 4.996 4.340 0.000 0.000 0.288 32 L C -0.993 175.673 176.870 -0.340 0.000 1.035 32 L CA -0.643 53.841 54.840 -0.593 0.000 0.820 32 L CB 0.760 42.072 42.059 -1.246 0.000 1.204 32 L HN 0.234 nan 8.230 nan 0.000 0.424 33 V N 7.278 127.003 119.914 -0.314 0.000 2.334 33 V HA 0.347 4.467 4.120 0.000 0.000 0.267 33 V C 0.439 176.495 176.094 -0.063 0.000 1.040 33 V CA -0.315 61.855 62.300 -0.216 0.000 0.866 33 V CB 0.739 32.357 31.823 -0.343 0.000 1.019 33 V HN 0.591 nan 8.190 nan 0.000 0.468 34 I N 6.004 126.546 120.570 -0.047 0.000 2.312 34 I HA 0.239 4.409 4.170 0.000 0.000 0.291 34 I C 0.740 176.926 176.117 0.114 0.000 1.031 34 I CA -0.259 61.059 61.300 0.029 0.000 1.293 34 I CB 1.413 39.413 38.000 -0.001 0.000 1.403 34 I HN 0.538 nan 8.210 nan 0.000 0.484 35 L N 6.695 128.019 121.223 0.168 0.000 2.645 35 L HA 0.328 4.668 4.340 0.000 0.000 0.234 35 L C 0.890 177.962 176.870 0.336 0.000 1.165 35 L CA -0.126 54.853 54.840 0.233 0.000 0.944 35 L CB -0.947 41.246 42.059 0.223 0.000 1.149 35 L HN 0.934 nan 8.230 nan 0.000 0.446 36 G N -0.392 108.533 108.800 0.208 0.000 2.650 36 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 36 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 36 G C -0.656 174.226 174.900 -0.030 0.000 1.205 36 G CA -0.833 44.320 45.100 0.089 0.000 0.781 36 G HN 0.257 nan 8.290 nan 0.000 0.648 37 D N -0.741 119.525 120.400 -0.224 0.000 3.061 37 D HA -0.133 4.507 4.640 0.000 0.000 0.252 37 D C 1.395 177.546 176.300 -0.248 0.000 1.080 37 D CA 1.298 55.123 54.000 -0.292 0.000 0.871 37 D CB -1.341 39.226 40.800 -0.388 0.000 1.018 37 D HN 1.054 nan 8.370 nan 0.000 0.425 38 V N -0.216 119.631 119.914 -0.112 0.000 2.283 38 V HA -0.093 4.027 4.120 0.000 0.000 0.239 38 V C 2.319 178.410 176.094 -0.004 0.000 1.035 38 V CA 1.258 63.535 62.300 -0.037 0.000 1.018 38 V CB -0.233 31.594 31.823 0.007 0.000 0.658 38 V HN 0.438 nan 8.190 nan 0.000 0.459 39 L N -0.552 120.675 121.223 0.008 0.000 2.388 39 L HA 0.250 4.590 4.340 0.000 0.000 0.209 39 L C 0.982 177.949 176.870 0.161 0.000 1.061 39 L CA 0.110 54.974 54.840 0.041 0.000 0.834 39 L CB -0.209 41.847 42.059 -0.005 0.000 1.029 39 L HN 0.333 nan 8.230 nan 0.000 0.473 40 N N 0.498 119.290 118.700 0.155 0.000 2.497 40 N HA -0.050 4.690 4.740 0.000 0.000 0.271 40 N C 1.022 176.732 175.510 0.334 0.000 1.142 40 N CA 0.005 53.180 53.050 0.207 0.000 0.965 40 N CB 0.784 39.300 38.487 0.049 0.000 1.077 40 N HN 0.222 nan 8.380 nan 0.000 0.462 41 H N 2.155 121.413 119.070 0.314 0.000 2.457 41 H HA 0.207 4.763 4.556 0.000 0.000 0.294 41 H C 0.781 176.111 175.328 0.003 0.000 1.064 41 H CA 0.348 56.468 56.048 0.121 0.000 1.330 41 H CB -0.267 29.318 29.762 -0.294 0.000 1.395 41 H HN 0.684 nan 8.280 nan 0.000 0.541 42 G N 0.373 108.885 108.800 -0.481 0.000 3.338 42 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 42 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 42 G C -2.069 172.632 174.900 -0.332 0.000 1.053 42 G CA -0.412 44.526 45.100 -0.272 0.000 0.852 42 G HN 0.178 nan 8.290 nan 0.000 0.545 43 P HA -0.090 nan 4.420 nan 0.000 0.218 43 P C 1.878 179.178 177.300 0.001 0.000 1.146 43 P CA 1.120 64.179 63.100 -0.069 0.000 0.813 43 P CB 0.091 31.762 31.700 -0.048 0.000 0.778 44 R N -1.811 118.676 120.500 -0.021 0.000 2.240 44 R HA 0.089 4.429 4.340 0.000 0.000 0.203 44 R C 0.371 176.662 176.300 -0.015 0.000 1.011 44 R CA 0.377 56.468 56.100 -0.015 0.000 1.007 44 R CB -0.181 30.103 30.300 -0.028 0.000 0.911 44 R HN 0.297 nan 8.270 nan 0.000 0.468 45 N N 0.492 119.189 118.700 -0.005 0.000 2.466 45 N HA 0.292 5.032 4.740 0.000 0.000 0.294 45 N C -0.687 174.835 175.510 0.020 0.000 1.129 45 N CA -0.256 52.787 53.050 -0.012 0.000 0.931 45 N CB 1.587 40.022 38.487 -0.086 0.000 1.193 45 N HN 0.004 nan 8.380 nan 0.000 0.500 46 A N 1.094 123.886 122.820 -0.046 0.000 2.304 46 A HA 0.395 4.715 4.320 0.000 0.000 0.271 46 A C 0.530 178.007 177.584 -0.178 0.000 1.091 46 A CA -0.534 51.438 52.037 -0.108 0.000 0.812 46 A CB 0.117 19.070 19.000 -0.079 0.000 1.056 46 A HN 0.641 nan 8.150 nan 0.000 0.489 47 L N 2.415 123.444 121.223 -0.323 0.000 2.514 47 L HA 0.165 4.505 4.340 0.000 0.000 0.280 47 L C -1.401 175.377 176.870 -0.153 0.000 1.223 47 L CA -1.025 53.564 54.840 -0.418 0.000 0.864 47 L CB 0.006 41.774 42.059 -0.484 0.000 1.118 47 L HN 0.633 nan 8.230 nan 0.000 0.494 48 P HA 0.151 nan 4.420 nan 0.000 0.282 48 P C -0.821 176.522 177.300 0.072 0.000 1.287 48 P CA -0.702 62.426 63.100 0.045 0.000 0.792 48 P CB 0.659 32.431 31.700 0.121 0.000 1.163 49 E N -0.796 119.443 120.200 0.064 0.000 2.376 49 E HA 0.300 4.650 4.350 0.000 0.000 0.266 49 E C 0.785 177.435 176.600 0.083 0.000 1.009 49 E CA 0.494 56.929 56.400 0.059 0.000 0.902 49 E CB -0.312 29.413 29.700 0.041 0.000 0.972 49 E HN 0.794 nan 8.360 nan 0.000 0.439 50 G N 3.379 112.227 108.800 0.080 0.000 2.221 50 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 50 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 50 G C -0.262 174.698 174.900 0.101 0.000 1.041 50 G CA 0.100 45.243 45.100 0.073 0.000 0.807 50 G HN 0.613 nan 8.290 nan 0.000 0.502 51 Y N 0.172 120.478 120.300 0.011 0.000 2.802 51 Y HA 0.321 4.871 4.550 0.000 0.000 0.351 51 Y C 0.659 176.570 175.900 0.018 0.000 1.237 51 Y CA 0.213 58.325 58.100 0.020 0.000 1.599 51 Y CB 0.105 38.567 38.460 0.003 0.000 1.214 51 Y HN 0.861 nan 8.280 nan 0.000 0.520 52 A N 8.384 130.987 122.820 -0.362 0.000 3.409 52 A HA 0.360 4.680 4.320 0.000 0.000 0.282 52 A C -2.052 175.344 177.584 -0.314 0.000 1.064 52 A CA -1.069 50.793 52.037 -0.291 0.000 0.889 52 A CB 0.254 19.184 19.000 -0.117 0.000 1.251 52 A HN 0.568 nan 8.150 nan 0.000 0.538 53 P HA -0.317 nan 4.420 nan 0.000 0.217 53 P C 1.965 179.172 177.300 -0.154 0.000 1.162 53 P CA 2.800 65.722 63.100 -0.297 0.000 0.901 53 P CB 0.284 31.811 31.700 -0.288 0.000 0.793 54 A N -0.873 121.870 122.820 -0.128 0.000 1.892 54 A HA -0.280 4.040 4.320 0.000 0.000 0.218 54 A C 2.286 179.828 177.584 -0.071 0.000 1.188 54 A CA 2.555 54.545 52.037 -0.079 0.000 0.631 54 A CB -1.243 17.722 19.000 -0.058 0.000 0.822 54 A HN 0.087 nan 8.150 nan 0.000 0.447 55 K N -0.415 119.939 120.400 -0.076 0.000 2.103 55 K HA 0.009 4.329 4.320 0.000 0.000 0.204 55 K C 1.669 178.237 176.600 -0.053 0.000 1.052 55 K CA 1.396 57.649 56.287 -0.056 0.000 0.945 55 K CB -0.605 31.865 32.500 -0.050 0.000 0.722 55 K HN 0.181 nan 8.250 nan 0.000 0.443 56 V N 0.191 120.066 119.914 -0.066 0.000 2.392 56 V HA -0.247 3.873 4.120 0.000 0.000 0.249 56 V C 2.175 178.251 176.094 -0.030 0.000 1.059 56 V CA 1.664 63.937 62.300 -0.045 0.000 1.051 56 V CB -0.366 31.426 31.823 -0.051 0.000 0.658 56 V HN 0.115 nan 8.190 nan 0.000 0.455 57 V N -0.293 119.592 119.914 -0.048 0.000 2.261 57 V HA -0.301 3.819 4.120 0.000 0.000 0.246 57 V C 2.402 178.458 176.094 -0.064 0.000 1.047 57 V CA 2.273 64.539 62.300 -0.056 0.000 1.015 57 V CB -0.643 31.133 31.823 -0.079 0.000 0.642 57 V HN 0.594 nan 8.190 nan 0.000 0.446 58 E N -0.417 119.746 120.200 -0.060 0.000 2.097 58 E HA -0.232 4.118 4.350 0.000 0.000 0.196 58 E C 2.545 179.128 176.600 -0.029 0.000 1.000 58 E CA 1.153 57.520 56.400 -0.054 0.000 0.804 58 E CB -0.131 29.548 29.700 -0.035 0.000 0.740 58 E HN 0.375 nan 8.360 nan 0.000 0.454 59 R N 0.318 120.807 120.500 -0.017 0.000 2.075 59 R HA -0.062 4.278 4.340 0.000 0.000 0.232 59 R C 2.457 178.763 176.300 0.010 0.000 1.126 59 R CA 0.809 56.908 56.100 -0.002 0.000 0.963 59 R CB -0.692 29.604 30.300 -0.007 0.000 0.858 59 R HN 0.270 nan 8.270 nan 0.000 0.435 60 L N 1.109 122.346 121.223 0.024 0.000 2.141 60 L HA -0.137 4.203 4.340 0.000 0.000 0.209 60 L C 1.735 178.665 176.870 0.100 0.000 1.094 60 L CA 0.902 55.777 54.840 0.058 0.000 0.763 60 L CB -0.451 41.706 42.059 0.162 0.000 0.908 60 L HN 0.128 nan 8.230 nan 0.000 0.437 61 N N 0.212 118.955 118.700 0.071 0.000 2.453 61 N HA -0.156 4.584 4.740 0.000 0.000 0.183 61 N C 1.573 177.144 175.510 0.101 0.000 1.041 61 N CA 0.829 53.913 53.050 0.058 0.000 0.900 61 N CB -0.029 38.334 38.487 -0.207 0.000 0.961 61 N HN 0.435 nan 8.380 nan 0.000 0.443 62 E N -0.217 120.028 120.200 0.074 0.000 2.265 62 E HA -0.061 4.289 4.350 0.000 0.000 0.196 62 E C 0.787 177.489 176.600 0.169 0.000 0.996 62 E CA 0.499 56.960 56.400 0.101 0.000 0.832 62 E CB 0.298 30.037 29.700 0.066 0.000 0.756 62 E HN -0.002 nan 8.360 nan 0.000 0.491 63 V N -0.249 119.737 119.914 0.121 0.000 3.070 63 V HA 0.300 4.420 4.120 0.000 0.000 0.345 63 V C 1.254 177.335 176.094 -0.023 0.000 1.403 63 V CA 0.495 62.834 62.300 0.065 0.000 1.155 63 V CB 0.228 32.057 31.823 0.010 0.000 1.140 63 V HN 0.240 nan 8.190 nan 0.000 0.505 64 A N 0.847 123.769 122.820 0.170 0.000 1.915 64 A HA -0.287 4.033 4.320 0.000 0.000 0.220 64 A C 1.909 179.607 177.584 0.189 0.000 1.198 64 A CA 2.481 54.650 52.037 0.220 0.000 0.647 64 A CB -0.826 18.421 19.000 0.412 0.000 0.825 64 A HN 0.939 nan 8.150 nan 0.000 0.456 65 H N -0.926 118.214 119.070 0.118 0.000 2.568 65 H HA 0.067 4.623 4.556 0.000 0.000 0.281 65 H C 0.765 176.185 175.328 0.152 0.000 1.028 65 H CA 1.433 57.560 56.048 0.132 0.000 1.199 65 H CB -0.273 29.541 29.762 0.087 0.000 1.352 65 H HN 0.557 nan 8.280 nan 0.000 0.605 66 K N 0.696 120.960 120.400 -0.226 0.000 2.469 66 K HA 0.282 4.602 4.320 0.000 0.000 0.204 66 K C -0.492 176.155 176.600 0.078 0.000 1.047 66 K CA -0.132 56.087 56.287 -0.113 0.000 1.072 66 K CB 1.782 34.122 32.500 -0.266 0.000 0.863 66 K HN -0.035 nan 8.250 nan 0.000 0.530 67 V N 2.430 122.302 119.914 -0.070 0.000 2.539 67 V HA 0.328 4.448 4.120 0.000 0.000 0.292 67 V C -0.225 175.794 176.094 -0.125 0.000 1.045 67 V CA -0.647 61.480 62.300 -0.287 0.000 0.945 67 V CB 1.796 33.059 31.823 -0.933 0.000 0.993 67 V HN 0.109 nan 8.190 nan 0.000 0.464 68 I N 4.002 124.476 120.570 -0.161 0.000 2.439 68 I HA 0.708 4.878 4.170 0.000 0.000 0.283 68 I C 0.187 176.251 176.117 -0.089 0.000 1.023 68 I CA -0.198 60.999 61.300 -0.173 0.000 1.100 68 I CB 1.227 39.040 38.000 -0.311 0.000 1.238 68 I HN 0.736 nan 8.210 nan 0.000 0.445 69 A N 6.463 129.289 122.820 0.011 0.000 2.430 69 A HA 0.966 5.286 4.320 0.000 0.000 0.300 69 A C -0.743 176.878 177.584 0.061 0.000 1.124 69 A CA -0.562 51.521 52.037 0.076 0.000 0.766 69 A CB 2.318 21.452 19.000 0.224 0.000 1.328 69 A HN 0.529 nan 8.150 nan 0.000 0.424 70 V N -1.657 118.307 119.914 0.082 0.000 2.876 70 V HA 0.698 4.818 4.120 0.000 0.000 0.312 70 V C -0.115 176.023 176.094 0.072 0.000 1.085 70 V CA -1.051 61.289 62.300 0.066 0.000 0.945 70 V CB 1.518 33.408 31.823 0.111 0.000 1.017 70 V HN 1.038 nan 8.190 nan 0.000 0.428 71 R N 1.655 122.172 120.500 0.027 0.000 2.522 71 R HA 0.497 4.837 4.340 0.000 0.000 0.284 71 R C 0.409 176.708 176.300 -0.001 0.000 1.032 71 R CA 0.732 56.830 56.100 -0.004 0.000 1.049 71 R CB 0.509 30.793 30.300 -0.027 0.000 0.956 71 R HN 1.210 nan 8.270 nan 0.000 0.422 72 G N 1.964 110.597 108.800 -0.278 0.000 2.434 72 G HA2 0.021 3.981 3.960 0.000 0.000 0.330 72 G HA3 0.021 3.981 3.960 0.000 0.000 0.330 72 G C 0.603 175.056 174.900 -0.744 0.000 1.155 72 G CA -0.763 43.779 45.100 -0.929 0.000 0.917 72 G HN 0.844 nan 8.290 nan 0.000 0.493 73 N N -0.548 117.473 118.700 -1.132 0.000 2.443 73 N HA -0.124 4.616 4.740 0.000 0.000 0.184 73 N C 1.343 176.697 175.510 -0.260 0.000 1.037 73 N CA 1.110 53.748 53.050 -0.686 0.000 0.896 73 N CB -0.367 37.771 38.487 -0.581 0.000 0.959 73 N HN 0.244 nan 8.380 nan 0.000 0.442 74 C N 0.103 119.268 119.300 -0.224 0.000 2.799 74 C HA 0.238 4.698 4.460 0.000 0.000 0.267 74 C C 0.176 175.107 174.990 -0.098 0.000 1.257 74 C CA -0.843 58.120 59.018 -0.092 0.000 1.702 74 C CB -0.703 27.051 27.740 0.024 0.000 1.934 74 C HN 0.265 nan 8.230 nan 0.000 0.594 75 D N 2.031 122.343 120.400 -0.146 0.000 2.302 75 D HA 0.356 4.996 4.640 0.000 0.000 0.248 75 D C 0.308 176.560 176.300 -0.081 0.000 1.094 75 D CA 0.627 54.563 54.000 -0.107 0.000 0.897 75 D CB 1.330 42.056 40.800 -0.124 0.000 1.200 75 D HN 0.454 nan 8.370 nan 0.000 0.429 76 S N 0.030 115.692 115.700 -0.063 0.000 2.810 76 S HA 0.286 4.756 4.470 0.000 0.000 0.315 76 S C 0.939 175.506 174.600 -0.055 0.000 1.138 76 S CA -0.759 57.410 58.200 -0.051 0.000 0.889 76 S CB 1.581 64.759 63.200 -0.037 0.000 1.236 76 S HN 0.479 nan 8.310 nan 0.000 0.548 77 E N -0.110 120.062 120.200 -0.047 0.000 2.274 77 E HA -0.055 4.295 4.350 0.000 0.000 0.194 77 E C 1.741 178.313 176.600 -0.047 0.000 0.996 77 E CA 0.870 57.241 56.400 -0.049 0.000 0.840 77 E CB -0.355 29.320 29.700 -0.041 0.000 0.772 77 E HN 0.367 nan 8.360 nan 0.000 0.491 78 V N 2.355 122.246 119.914 -0.038 0.000 2.515 78 V HA -0.205 3.915 4.120 0.000 0.000 0.250 78 V C 1.381 177.447 176.094 -0.046 0.000 1.058 78 V CA 2.256 64.536 62.300 -0.033 0.000 1.064 78 V CB -0.276 31.535 31.823 -0.020 0.000 0.675 78 V HN 0.146 nan 8.190 nan 0.000 0.461 79 D N -0.522 119.844 120.400 -0.057 0.000 2.144 79 D HA -0.176 4.464 4.640 0.000 0.000 0.200 79 D C 2.081 178.309 176.300 -0.120 0.000 0.978 79 D CA 1.556 55.508 54.000 -0.081 0.000 0.833 79 D CB -0.170 40.582 40.800 -0.080 0.000 0.961 79 D HN 0.551 nan 8.370 nan 0.000 0.470 80 Q N 0.241 119.974 119.800 -0.112 0.000 2.119 80 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 80 Q C 1.931 177.871 176.000 -0.101 0.000 0.972 80 Q CA 0.909 56.631 55.803 -0.135 0.000 0.847 80 Q CB -0.280 28.394 28.738 -0.107 0.000 0.903 80 Q HN 0.182 nan 8.270 nan 0.000 0.433 81 M N -0.790 118.772 119.600 -0.064 0.000 2.394 81 M HA -0.046 4.434 4.480 0.000 0.000 0.264 81 M C 1.115 177.412 176.300 -0.005 0.000 1.073 81 M CA 0.941 56.221 55.300 -0.033 0.000 1.111 81 M CB 0.161 32.746 32.600 -0.025 0.000 1.401 81 M HN 0.339 nan 8.290 nan 0.000 0.448 82 L N -0.288 120.914 121.223 -0.035 0.000 2.168 82 L HA 0.089 4.429 4.340 0.000 0.000 0.203 82 L C 0.666 177.495 176.870 -0.068 0.000 1.078 82 L CA 0.117 54.937 54.840 -0.033 0.000 0.780 82 L CB -0.090 41.932 42.059 -0.061 0.000 0.939 82 L HN 0.171 nan 8.230 nan 0.000 0.451 83 L N -0.160 120.967 121.223 -0.160 0.000 2.349 83 L HA 0.073 4.413 4.340 0.000 0.000 0.275 83 L C 0.631 177.408 176.870 -0.154 0.000 1.115 83 L CA -0.073 54.577 54.840 -0.317 0.000 0.820 83 L CB 0.670 42.318 42.059 -0.685 0.000 1.135 83 L HN 0.177 nan 8.230 nan 0.000 0.445 84 H N 3.349 122.331 119.070 -0.147 0.000 2.610 84 H HA 0.178 4.734 4.556 0.000 0.000 0.302 84 H C -0.784 174.610 175.328 0.111 0.000 1.063 84 H CA -0.383 55.664 56.048 -0.002 0.000 1.159 84 H CB -0.221 29.597 29.762 0.092 0.000 1.427 84 H HN 0.428 nan 8.280 nan 0.000 0.553 85 F N -1.915 118.106 119.950 0.120 0.000 2.599 85 F HA 0.540 5.067 4.527 0.000 0.000 0.311 85 F C -3.168 172.649 175.800 0.029 0.000 1.076 85 F CA -4.097 53.944 58.000 0.069 0.000 0.937 85 F CB 0.543 39.577 39.000 0.055 0.000 1.282 85 F HN -0.284 nan 8.300 nan 0.000 0.460 86 P HA 0.243 nan 4.420 nan 0.000 0.266 86 P C 0.426 177.754 177.300 0.047 0.000 1.215 86 P CA 0.102 63.221 63.100 0.032 0.000 0.763 86 P CB 0.457 32.179 31.700 0.037 0.000 0.806 87 I N 0.038 120.575 120.570 -0.054 0.000 4.240 87 I HA 0.124 4.295 4.170 0.000 0.000 0.331 87 I C 1.121 177.206 176.117 -0.054 0.000 1.381 87 I CA -0.153 61.130 61.300 -0.030 0.000 1.136 87 I CB -0.025 37.917 38.000 -0.096 0.000 1.137 87 I HN 0.136 nan 8.210 nan 0.000 0.411 88 T N -0.681 113.830 114.554 -0.073 0.000 3.043 88 T HA 0.353 4.704 4.350 0.000 0.000 0.263 88 T C 1.171 175.794 174.700 -0.128 0.000 1.094 88 T CA 0.419 62.465 62.100 -0.091 0.000 1.127 88 T CB -0.320 68.494 68.868 -0.090 0.000 0.905 88 T HN 0.376 nan 8.240 nan 0.000 0.490 89 A N 3.818 126.557 122.820 -0.135 0.000 2.546 89 A HA 0.366 4.686 4.320 0.000 0.000 0.243 89 A C -0.474 176.944 177.584 -0.276 0.000 1.063 89 A CA -1.076 50.827 52.037 -0.222 0.000 0.757 89 A CB 0.257 19.152 19.000 -0.175 0.000 0.991 89 A HN 0.317 nan 8.150 nan 0.000 0.503 90 P HA 0.047 nan 4.420 nan 0.000 0.231 90 P C -0.373 176.778 177.300 -0.248 0.000 1.168 90 P CA 1.078 63.853 63.100 -0.541 0.000 0.779 90 P CB -0.039 31.014 31.700 -1.078 0.000 0.844 91 W N -1.578 119.711 121.300 -0.017 0.000 3.059 91 W HA 0.635 5.295 4.660 -0.000 0.000 0.329 91 W C -1.296 175.096 176.519 -0.213 0.000 1.246 91 W CA -0.754 56.486 57.345 -0.174 0.000 1.190 91 W CB 0.277 29.536 29.460 -0.336 0.000 1.423 91 W HN -0.285 nan 8.180 nan 0.000 0.571 92 Q N 0.673 120.447 119.800 -0.043 0.000 2.648 92 Q HA 0.471 4.811 4.340 0.000 0.000 0.300 92 Q C -1.122 174.804 176.000 -0.123 0.000 0.954 92 Q CA -1.233 54.535 55.803 -0.057 0.000 0.757 92 Q CB 2.998 31.694 28.738 -0.071 0.000 1.482 92 Q HN 0.507 nan 8.270 nan 0.000 0.437 93 Q N 0.410 120.169 119.800 -0.068 0.000 2.451 93 Q HA 0.688 5.028 4.340 0.000 0.000 0.281 93 Q C -1.194 174.797 176.000 -0.016 0.000 1.099 93 Q CA -0.765 55.017 55.803 -0.036 0.000 0.806 93 Q CB 2.797 31.536 28.738 0.003 0.000 1.419 93 Q HN 0.397 nan 8.270 nan 0.000 0.427 94 V N 1.970 121.901 119.914 0.028 0.000 2.531 94 V HA 0.471 4.591 4.120 0.000 0.000 0.301 94 V C -0.583 175.543 176.094 0.054 0.000 1.034 94 V CA -0.654 61.668 62.300 0.037 0.000 0.865 94 V CB 1.887 33.755 31.823 0.074 0.000 0.995 94 V HN 0.539 nan 8.190 nan 0.000 0.424 95 L N 5.788 127.038 121.223 0.045 0.000 2.305 95 L HA 0.571 4.911 4.340 0.000 0.000 0.284 95 L C -0.130 176.770 176.870 0.049 0.000 1.013 95 L CA -0.246 54.623 54.840 0.048 0.000 0.819 95 L CB 1.497 43.580 42.059 0.040 0.000 1.227 95 L HN 0.482 nan 8.230 nan 0.000 0.417 96 L N 1.469 122.722 121.223 0.050 0.000 2.994 96 L HA 0.336 4.676 4.340 0.000 0.000 0.198 96 L C 1.543 178.435 176.870 0.038 0.000 1.530 96 L CA -0.624 54.242 54.840 0.043 0.000 1.565 96 L CB 0.385 42.468 42.059 0.040 0.000 2.470 96 L HN 0.602 nan 8.230 nan 0.000 0.564 97 E N 0.116 120.336 120.200 0.032 0.000 2.028 97 E HA -0.126 4.224 4.350 0.000 0.000 0.191 97 E C 0.896 177.515 176.600 0.030 0.000 0.988 97 E CA 1.368 57.786 56.400 0.029 0.000 0.799 97 E CB 0.195 29.909 29.700 0.024 0.000 0.755 97 E HN 0.367 nan 8.360 nan 0.000 0.447 98 K N -0.269 120.151 120.400 0.034 0.000 2.533 98 K HA 0.213 4.533 4.320 0.000 0.000 0.202 98 K C -0.231 176.398 176.600 0.047 0.000 1.096 98 K CA -0.024 56.285 56.287 0.036 0.000 1.056 98 K CB 1.257 33.777 32.500 0.034 0.000 0.890 98 K HN 0.001 nan 8.250 nan 0.000 0.552 99 Q N 0.618 120.450 119.800 0.054 0.000 2.433 99 Q HA 0.434 4.774 4.340 0.000 0.000 0.279 99 Q C -1.157 174.886 176.000 0.072 0.000 1.105 99 Q CA -0.939 54.907 55.803 0.071 0.000 0.815 99 Q CB 2.959 31.748 28.738 0.086 0.000 1.403 99 Q HN -0.005 nan 8.270 nan 0.000 0.435 100 R N 1.510 122.063 120.500 0.087 0.000 2.561 100 R HA 0.517 4.857 4.340 0.000 0.000 0.297 100 R C -1.580 174.797 176.300 0.129 0.000 0.969 100 R CA -0.435 55.723 56.100 0.095 0.000 0.879 100 R CB 0.936 31.287 30.300 0.086 0.000 1.178 100 R HN 0.564 nan 8.270 nan 0.000 0.445 101 L N 5.333 126.636 121.223 0.134 0.000 2.287 101 L HA 0.428 4.768 4.340 0.000 0.000 0.287 101 L C -0.735 176.254 176.870 0.197 0.000 1.022 101 L CA -0.717 54.224 54.840 0.169 0.000 0.814 101 L CB 1.283 43.438 42.059 0.161 0.000 1.217 101 L HN 0.605 nan 8.230 nan 0.000 0.420 102 F N 5.268 125.265 119.950 0.079 0.000 2.350 102 F HA 0.428 4.955 4.527 0.000 0.000 0.365 102 F C -0.261 175.622 175.800 0.137 0.000 1.122 102 F CA -0.542 57.497 58.000 0.064 0.000 1.139 102 F CB 0.586 39.563 39.000 -0.037 0.000 1.220 102 F HN 0.258 nan 8.300 nan 0.000 0.499 103 L N 6.145 127.321 121.223 -0.079 0.000 2.265 103 L HA 0.529 4.870 4.340 0.000 0.000 0.288 103 L C 0.204 177.117 176.870 0.071 0.000 1.058 103 L CA -0.269 54.619 54.840 0.081 0.000 0.809 103 L CB 1.087 43.211 42.059 0.108 0.000 1.179 103 L HN 0.570 nan 8.230 nan 0.000 0.429 104 T N -0.988 113.732 114.554 0.277 0.000 2.853 104 T HA 0.204 4.554 4.350 0.000 0.000 0.311 104 T C 0.368 175.309 174.700 0.402 0.000 1.307 104 T CA -0.371 61.957 62.100 0.381 0.000 1.019 104 T CB 1.405 70.633 68.868 0.601 0.000 1.264 104 T HN 0.711 nan 8.240 nan 0.000 0.497 105 H N 1.568 120.835 119.070 0.329 0.000 2.357 105 H HA 0.251 4.807 4.556 0.000 0.000 0.301 105 H C 1.633 177.198 175.328 0.395 0.000 1.082 105 H CA 3.212 59.458 56.048 0.330 0.000 1.342 105 H CB -0.046 29.907 29.762 0.320 0.000 1.389 105 H HN 0.917 nan 8.280 nan 0.000 0.511 106 G N -1.359 107.640 108.800 0.332 0.000 2.367 106 G HA2 -0.224 3.736 3.960 0.000 0.000 0.181 106 G HA3 -0.224 3.736 3.960 0.000 0.000 0.181 106 G C 1.033 175.990 174.900 0.096 0.000 1.000 106 G CA 0.303 45.530 45.100 0.212 0.000 0.693 106 G HN 0.659 nan 8.290 nan 0.000 0.480 107 H N 0.601 119.585 119.070 -0.144 0.000 2.562 107 H HA 0.419 4.975 4.556 0.000 0.000 0.267 107 H C 2.140 177.420 175.328 -0.081 0.000 0.959 107 H CA 0.914 56.822 56.048 -0.233 0.000 1.204 107 H CB -0.248 29.320 29.762 -0.324 0.000 1.430 107 H HN 0.418 nan 8.280 nan 0.000 0.545 108 L N -0.908 120.075 121.223 -0.400 0.000 2.265 108 L HA 0.236 4.576 4.340 0.000 0.000 0.195 108 L C 0.112 176.770 176.870 -0.353 0.000 1.083 108 L CA 0.364 54.966 54.840 -0.396 0.000 0.798 108 L CB -0.005 41.855 42.059 -0.331 0.000 0.989 108 L HN -0.044 nan 8.230 nan 0.000 0.472 109 F N -0.343 119.622 119.950 0.025 0.000 2.522 109 F HA 0.707 5.234 4.527 0.000 0.000 0.324 109 F C 0.536 176.286 175.800 -0.082 0.000 1.077 109 F CA -0.832 57.144 58.000 -0.040 0.000 0.944 109 F CB 1.794 40.778 39.000 -0.027 0.000 1.175 109 F HN -0.031 nan 8.300 nan 0.000 0.468 110 G N 1.953 110.764 108.800 0.017 0.000 2.427 110 G HA2 0.302 4.262 3.960 0.000 0.000 0.306 110 G HA3 0.302 4.262 3.960 0.000 0.000 0.306 110 G C -2.708 171.978 174.900 -0.356 0.000 1.280 110 G CA -0.744 44.190 45.100 -0.277 0.000 0.837 110 G HN 0.240 nan 8.290 nan 0.000 0.482 111 P HA -0.016 nan 4.420 nan 0.000 0.217 111 P C 0.982 178.237 177.300 -0.075 0.000 1.148 111 P CA 1.403 64.353 63.100 -0.251 0.000 0.828 111 P CB 0.225 31.848 31.700 -0.128 0.000 0.783 112 E N -1.949 118.213 120.200 -0.064 0.000 2.476 112 E HA 0.132 4.482 4.350 0.000 0.000 0.196 112 E C 0.254 176.843 176.600 -0.018 0.000 1.029 112 E CA -0.060 56.328 56.400 -0.020 0.000 0.896 112 E CB -0.089 29.611 29.700 0.001 0.000 1.012 112 E HN 0.245 nan 8.360 nan 0.000 0.475 113 N N 1.121 119.807 118.700 -0.024 0.000 2.824 113 N HA 0.107 4.847 4.740 0.000 0.000 0.224 113 N C -1.043 174.504 175.510 0.061 0.000 1.418 113 N CA -0.113 52.950 53.050 0.022 0.000 0.743 113 N CB 0.531 39.032 38.487 0.023 0.000 1.395 113 N HN -0.032 nan 8.380 nan 0.000 0.548 114 L N 2.136 123.331 121.223 -0.046 0.000 2.416 114 L HA 0.368 4.708 4.340 0.000 0.000 0.272 114 L C -1.849 174.820 176.870 -0.335 0.000 1.161 114 L CA -1.214 53.518 54.840 -0.181 0.000 0.845 114 L CB 0.114 42.074 42.059 -0.166 0.000 1.119 114 L HN 0.256 nan 8.230 nan 0.000 0.464 115 P HA 0.182 nan 4.420 nan 0.000 0.276 115 P C -0.890 175.981 177.300 -0.715 0.000 1.261 115 P CA -0.541 61.800 63.100 -1.265 0.000 0.800 115 P CB 0.688 31.119 31.700 -2.115 0.000 1.066 116 A N 1.820 124.286 122.820 -0.589 0.000 2.404 116 A HA 0.501 4.821 4.320 0.000 0.000 0.273 116 A C -0.440 176.942 177.584 -0.337 0.000 1.144 116 A CA 0.167 51.994 52.037 -0.350 0.000 0.806 116 A CB -0.873 17.979 19.000 -0.247 0.000 1.080 116 A HN 0.453 nan 8.150 nan 0.000 0.509 117 L N 2.181 123.257 121.223 -0.245 0.000 2.376 117 L HA 0.432 4.772 4.340 0.000 0.000 0.258 117 L C 0.329 177.134 176.870 -0.108 0.000 1.013 117 L CA -0.701 54.032 54.840 -0.178 0.000 0.822 117 L CB 2.168 44.117 42.059 -0.183 0.000 1.388 117 L HN 0.872 nan 8.230 nan 0.000 0.413 118 N N 0.202 118.863 118.700 -0.066 0.000 2.434 118 N HA 0.139 4.879 4.740 0.000 0.000 0.266 118 N C -0.694 174.791 175.510 -0.042 0.000 1.223 118 N CA -0.571 52.452 53.050 -0.046 0.000 0.972 118 N CB 1.064 39.537 38.487 -0.022 0.000 1.207 118 N HN 0.565 nan 8.380 nan 0.000 0.525 119 Q N 0.910 120.685 119.800 -0.042 0.000 2.337 119 Q HA -0.029 4.311 4.340 0.000 0.000 0.270 119 Q C -0.652 175.330 176.000 -0.029 0.000 1.002 119 Q CA 0.240 56.009 55.803 -0.057 0.000 0.888 119 Q CB 0.275 28.981 28.738 -0.053 0.000 1.222 119 Q HN 0.671 nan 8.270 nan 0.000 0.400 120 N N 1.652 120.311 118.700 -0.069 0.000 2.901 120 N HA -0.156 4.584 4.740 0.000 0.000 0.248 120 N C -1.567 174.064 175.510 0.201 0.000 1.044 120 N CA 1.174 54.255 53.050 0.051 0.000 0.847 120 N CB -0.793 37.771 38.487 0.129 0.000 1.127 120 N HN 0.584 nan 8.380 nan 0.000 0.562 121 D N -0.406 120.063 120.400 0.116 0.000 2.388 121 D HA 0.541 5.181 4.640 0.000 0.000 0.254 121 D C 0.291 176.737 176.300 0.243 0.000 1.111 121 D CA -0.164 53.928 54.000 0.154 0.000 0.993 121 D CB 1.363 42.205 40.800 0.070 0.000 1.118 121 D HN -0.132 nan 8.370 nan 0.000 0.502 122 V N 1.652 121.705 119.914 0.232 0.000 2.487 122 V HA 0.230 4.350 4.120 0.000 0.000 0.298 122 V C -0.401 175.833 176.094 0.234 0.000 1.028 122 V CA -0.933 61.531 62.300 0.274 0.000 0.860 122 V CB 1.702 33.660 31.823 0.224 0.000 0.991 122 V HN 0.292 nan 8.190 nan 0.000 0.427 123 L N 6.965 128.318 121.223 0.216 0.000 2.261 123 L HA 0.560 4.900 4.340 0.000 0.000 0.289 123 L C -0.375 176.687 176.870 0.320 0.000 1.059 123 L CA 0.379 55.322 54.840 0.172 0.000 0.816 123 L CB 1.132 43.127 42.059 -0.107 0.000 1.191 123 L HN 0.460 nan 8.230 nan 0.000 0.431 124 V N 7.576 127.704 119.914 0.356 0.000 2.347 124 V HA 0.486 4.606 4.120 0.000 0.000 0.280 124 V C -0.508 175.806 176.094 0.366 0.000 1.021 124 V CA -0.397 62.095 62.300 0.321 0.000 0.847 124 V CB 0.405 32.374 31.823 0.244 0.000 0.990 124 V HN 0.785 nan 8.190 nan 0.000 0.444 125 Y N 2.815 123.144 120.300 0.049 0.000 2.655 125 Y HA 0.970 5.520 4.550 0.000 0.000 0.336 125 Y C 0.209 176.091 175.900 -0.031 0.000 1.154 125 Y CA -0.635 57.493 58.100 0.047 0.000 1.055 125 Y CB 1.359 39.855 38.460 0.059 0.000 1.295 125 Y HN 0.571 nan 8.280 nan 0.000 0.465 126 G N -0.617 108.155 108.800 -0.046 0.000 3.387 126 G HA2 0.362 4.322 3.960 0.000 0.000 0.194 126 G HA3 0.362 4.322 3.960 0.000 0.000 0.194 126 G C -0.240 174.652 174.900 -0.013 0.000 1.417 126 G CA 0.449 45.462 45.100 -0.145 0.000 0.777 126 G HN 1.235 nan 8.290 nan 0.000 0.721 127 H N -1.189 117.727 119.070 -0.257 0.000 5.117 127 H HA -0.336 4.220 4.556 0.000 0.000 0.074 127 H C 2.041 177.430 175.328 0.102 0.000 0.550 127 H CA 4.113 60.099 56.048 -0.104 0.000 1.091 127 H CB -1.477 28.158 29.762 -0.212 0.000 0.520 127 H HN 0.703 nan 8.280 nan 0.000 0.712 128 T N -3.160 111.417 114.554 0.039 0.000 3.023 128 T HA -0.007 4.343 4.350 0.000 0.000 0.266 128 T C 0.905 175.607 174.700 0.003 0.000 1.093 128 T CA 1.196 63.260 62.100 -0.058 0.000 1.129 128 T CB -0.356 68.563 68.868 0.085 0.000 0.899 128 T HN 0.871 nan 8.240 nan 0.000 0.491 129 H N 0.319 119.354 119.070 -0.057 0.000 2.992 129 H HA -0.096 4.460 4.556 0.000 0.000 0.266 129 H C -0.755 174.547 175.328 -0.045 0.000 1.200 129 H CA 0.113 56.140 56.048 -0.035 0.000 1.135 129 H CB -2.040 27.715 29.762 -0.011 0.000 1.282 129 H HN 0.407 nan 8.280 nan 0.000 0.351 130 L N 2.322 123.574 121.223 0.048 0.000 2.343 130 L HA 0.380 4.720 4.340 0.000 0.000 0.278 130 L C -2.072 174.757 176.870 -0.069 0.000 0.996 130 L CA -1.807 53.036 54.840 0.005 0.000 0.831 130 L CB 1.833 43.907 42.059 0.026 0.000 1.232 130 L HN -0.143 nan 8.230 nan 0.000 0.413 131 P HA 0.154 nan 4.420 nan 0.000 0.271 131 P C -0.943 176.288 177.300 -0.114 0.000 1.216 131 P CA -0.067 62.943 63.100 -0.149 0.000 0.776 131 P CB 1.928 33.566 31.700 -0.103 0.000 0.881 132 V N 1.910 121.719 119.914 -0.175 0.000 3.012 132 V HA 0.725 4.845 4.120 0.000 0.000 0.307 132 V C -0.456 175.649 176.094 0.018 0.000 1.166 132 V CA -0.743 61.532 62.300 -0.041 0.000 0.974 132 V CB 2.152 34.000 31.823 0.042 0.000 1.040 132 V HN 0.760 nan 8.190 nan 0.000 0.428 133 A N 4.058 126.956 122.820 0.130 0.000 2.686 133 A HA 0.772 5.092 4.320 0.000 0.000 0.299 133 A C -0.747 176.941 177.584 0.173 0.000 1.151 133 A CA -0.188 51.991 52.037 0.236 0.000 0.851 133 A CB 0.769 19.910 19.000 0.234 0.000 1.448 133 A HN 1.055 nan 8.150 nan 0.000 0.404 134 E N 0.762 121.092 120.200 0.217 0.000 2.409 134 E HA 0.350 4.700 4.350 0.000 0.000 0.280 134 E C -1.133 175.620 176.600 0.255 0.000 1.079 134 E CA -0.941 55.571 56.400 0.188 0.000 0.840 134 E CB 0.719 30.477 29.700 0.098 0.000 1.309 134 E HN 0.401 nan 8.360 nan 0.000 0.447 135 Q N 1.320 121.246 119.800 0.211 0.000 2.274 135 Q HA 0.278 4.618 4.340 0.000 0.000 0.256 135 Q C -0.828 175.099 176.000 -0.121 0.000 0.927 135 Q CA -0.546 55.281 55.803 0.040 0.000 0.939 135 Q CB 0.923 29.639 28.738 -0.036 0.000 1.201 135 Q HN 0.357 nan 8.270 nan 0.000 0.426 136 R N 3.128 123.476 120.500 -0.253 0.000 2.352 136 R HA 0.335 4.675 4.340 0.000 0.000 0.304 136 R C 0.221 176.380 176.300 -0.236 0.000 1.104 136 R CA 0.559 56.471 56.100 -0.314 0.000 0.991 136 R CB 1.236 31.126 30.300 -0.684 0.000 1.140 136 R HN 1.065 nan 8.270 nan 0.000 0.540 137 G N 3.100 111.798 108.800 -0.170 0.000 2.559 137 G HA2 -0.362 3.598 3.960 0.000 0.000 0.282 137 G HA3 -0.362 3.598 3.960 0.000 0.000 0.282 137 G C 0.495 175.293 174.900 -0.170 0.000 1.177 137 G CA 0.394 45.412 45.100 -0.137 0.000 0.960 137 G HN 0.585 nan 8.290 nan 0.000 0.540 138 E N 1.200 121.301 120.200 -0.165 0.000 2.498 138 E HA 0.279 4.629 4.350 0.000 0.000 0.203 138 E C 1.425 177.863 176.600 -0.270 0.000 1.013 138 E CA 0.846 57.130 56.400 -0.193 0.000 0.927 138 E CB 0.134 29.758 29.700 -0.126 0.000 1.012 138 E HN 1.176 nan 8.360 nan 0.000 0.482 139 I N -2.987 117.429 120.570 -0.256 0.000 3.170 139 I HA 0.654 4.824 4.170 0.000 0.000 0.312 139 I C -0.940 175.003 176.117 -0.289 0.000 1.085 139 I CA -1.558 59.598 61.300 -0.240 0.000 0.999 139 I CB 1.331 39.317 38.000 -0.023 0.000 1.233 139 I HN -0.354 nan 8.210 nan 0.000 0.467 140 F N 0.623 120.653 119.950 0.135 0.000 2.443 140 F HA 0.520 5.047 4.527 0.000 0.000 0.335 140 F C 0.160 176.167 175.800 0.345 0.000 1.104 140 F CA -0.194 57.905 58.000 0.165 0.000 1.013 140 F CB 1.081 40.142 39.000 0.101 0.000 1.136 140 F HN 0.357 nan 8.300 nan 0.000 0.470 141 H N 2.574 121.838 119.070 0.324 0.000 2.457 141 H HA 0.436 4.992 4.556 0.000 0.000 0.335 141 H C -1.497 174.046 175.328 0.358 0.000 1.115 141 H CA -0.796 55.450 56.048 0.330 0.000 1.219 141 H CB 2.193 32.130 29.762 0.292 0.000 1.471 141 H HN 0.516 nan 8.280 nan 0.000 0.491 142 F N 3.586 123.669 119.950 0.222 0.000 2.585 142 F HA 0.267 4.794 4.527 0.000 0.000 0.319 142 F C -1.464 174.196 175.800 -0.233 0.000 1.165 142 F CA -0.791 57.197 58.000 -0.021 0.000 0.949 142 F CB 1.335 40.269 39.000 -0.111 0.000 1.218 142 F HN 0.431 nan 8.300 nan 0.000 0.453 143 N N 7.577 125.672 118.700 -1.008 0.000 2.480 143 N HA 0.441 5.181 4.740 0.000 0.000 0.289 143 N C -2.611 172.320 175.510 -0.964 0.000 1.073 143 N CA -2.284 50.144 53.050 -1.038 0.000 0.885 143 N CB 2.880 40.778 38.487 -0.981 0.000 1.421 143 N HN 0.207 nan 8.380 nan 0.000 0.503 144 P HA 0.101 nan 4.420 nan 0.000 0.230 144 P C 0.376 177.523 177.300 -0.254 0.000 1.158 144 P CA 0.870 63.675 63.100 -0.492 0.000 0.769 144 P CB -0.085 31.484 31.700 -0.218 0.000 0.807 145 G N -0.740 107.907 108.800 -0.255 0.000 2.741 145 G HA2 -0.174 3.786 3.960 0.000 0.000 0.222 145 G HA3 -0.174 3.786 3.960 0.000 0.000 0.222 145 G C -0.365 174.478 174.900 -0.096 0.000 1.364 145 G CA -0.301 44.718 45.100 -0.134 0.000 0.866 145 G HN 0.286 nan 8.290 nan 0.000 0.555 146 S N -1.181 114.463 115.700 -0.094 0.000 2.541 146 S HA 0.528 4.998 4.470 0.000 0.000 0.283 146 S C 1.545 176.115 174.600 -0.050 0.000 1.196 146 S CA 0.349 58.461 58.200 -0.147 0.000 1.062 146 S CB 1.387 64.358 63.200 -0.382 0.000 1.009 146 S HN 2.031 nan 8.310 nan 0.000 0.502 147 V N 2.665 122.570 119.914 -0.015 0.000 3.573 147 V HA 0.185 4.305 4.120 0.000 0.000 0.270 147 V C 1.210 177.318 176.094 0.023 0.000 1.221 147 V CA 1.284 63.601 62.300 0.028 0.000 1.163 147 V CB -0.584 31.262 31.823 0.038 0.000 0.847 147 V HN 0.861 nan 8.190 nan 0.000 0.468 148 S N -0.224 115.481 115.700 0.009 0.000 2.691 148 S HA 0.415 4.885 4.470 0.000 0.000 0.258 148 S C 0.537 175.152 174.600 0.026 0.000 1.078 148 S CA 0.130 58.351 58.200 0.035 0.000 1.000 148 S CB 0.069 63.317 63.200 0.080 0.000 0.942 148 S HN 0.471 nan 8.310 nan 0.000 0.521 149 I N 3.484 124.044 120.570 -0.016 0.000 2.948 149 I HA 0.381 4.551 4.170 0.000 0.000 0.308 149 I C -2.849 173.294 176.117 0.044 0.000 1.478 149 I CA -2.071 59.241 61.300 0.019 0.000 0.843 149 I CB 1.432 39.467 38.000 0.057 0.000 2.100 149 I HN 0.079 nan 8.210 nan 0.000 0.625 150 P HA 0.160 nan 4.420 nan 0.000 0.269 150 P C -0.555 176.792 177.300 0.077 0.000 1.215 150 P CA 0.027 63.157 63.100 0.049 0.000 0.780 150 P CB 1.415 33.131 31.700 0.027 0.000 0.898 151 K N 0.018 120.468 120.400 0.084 0.000 2.313 151 K HA 0.609 4.929 4.320 0.000 0.000 0.235 151 K C 0.770 177.391 176.600 0.035 0.000 1.035 151 K CA 0.109 56.430 56.287 0.057 0.000 0.868 151 K CB 0.344 32.874 32.500 0.051 0.000 1.232 151 K HN 0.668 nan 8.250 nan 0.000 0.459 152 G N 0.034 108.848 108.800 0.023 0.000 2.179 152 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 152 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 152 G C 0.783 175.693 174.900 0.016 0.000 1.010 152 G CA 0.996 46.107 45.100 0.017 0.000 0.736 152 G HN 1.292 nan 8.290 nan 0.000 0.513 153 G N -1.491 107.319 108.800 0.018 0.000 2.155 153 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 153 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 153 G C 0.306 175.216 174.900 0.017 0.000 0.983 153 G CA 0.618 45.728 45.100 0.016 0.000 0.676 153 G HN 0.986 nan 8.290 nan 0.000 0.528 154 N N 0.954 119.665 118.700 0.018 0.000 2.445 154 N HA 0.463 5.203 4.740 0.000 0.000 0.264 154 N C -2.539 172.983 175.510 0.021 0.000 1.227 154 N CA -0.935 52.125 53.050 0.017 0.000 0.963 154 N CB 0.936 39.430 38.487 0.012 0.000 1.188 154 N HN 0.100 nan 8.380 nan 0.000 0.491 155 P HA 0.190 nan 4.420 nan 0.000 0.279 155 P C -0.865 176.455 177.300 0.034 0.000 1.252 155 P CA -0.460 62.657 63.100 0.030 0.000 0.811 155 P CB 0.464 32.184 31.700 0.034 0.000 1.035 156 A N 1.698 124.542 122.820 0.040 0.000 2.511 156 A HA 0.474 4.794 4.320 0.000 0.000 0.242 156 A C 0.391 178.020 177.584 0.075 0.000 1.069 156 A CA 0.556 52.620 52.037 0.045 0.000 0.763 156 A CB -0.716 18.311 19.000 0.046 0.000 1.001 156 A HN 0.591 nan 8.150 nan 0.000 0.498 157 S N 0.597 116.345 115.700 0.081 0.000 2.651 157 S HA 0.861 5.331 4.470 0.000 0.000 0.279 157 S C -0.718 174.010 174.600 0.213 0.000 1.148 157 S CA -0.386 57.895 58.200 0.134 0.000 0.837 157 S CB 1.256 64.477 63.200 0.034 0.000 1.138 157 S HN 1.567 nan 8.310 nan 0.000 0.478 158 Y N -1.476 118.846 120.300 0.037 0.000 2.805 158 Y HA 0.970 5.520 4.550 0.000 0.000 0.323 158 Y C -0.199 175.780 175.900 0.133 0.000 1.279 158 Y CA -0.967 57.179 58.100 0.077 0.000 1.103 158 Y CB 0.638 39.154 38.460 0.094 0.000 1.324 158 Y HN 1.072 nan 8.280 nan 0.000 0.498 159 G N 0.325 109.260 108.800 0.225 0.000 2.642 159 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 159 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 159 G C -2.088 173.083 174.900 0.452 0.000 1.341 159 G CA -1.089 44.179 45.100 0.281 0.000 0.916 159 G HN 0.748 nan 8.290 nan 0.000 0.474 160 M N 0.563 120.383 119.600 0.366 0.000 2.470 160 M HA 0.579 5.059 4.480 0.000 0.000 0.285 160 M C -2.046 174.375 176.300 0.200 0.000 1.213 160 M CA -0.799 54.698 55.300 0.329 0.000 0.901 160 M CB 2.401 35.091 32.600 0.151 0.000 1.718 160 M HN 0.491 nan 8.290 nan 0.000 0.469 161 L N 3.256 124.632 121.223 0.254 0.000 2.349 161 L HA 0.572 4.912 4.340 0.000 0.000 0.278 161 L C -1.641 175.267 176.870 0.063 0.000 0.996 161 L CA -0.141 54.765 54.840 0.111 0.000 0.825 161 L CB 1.411 43.610 42.059 0.232 0.000 1.243 161 L HN 0.834 nan 8.230 nan 0.000 0.412 162 D N 5.279 125.681 120.400 0.004 0.000 2.434 162 D HA 0.302 4.942 4.640 0.000 0.000 0.275 162 D C 0.587 176.879 176.300 -0.012 0.000 1.172 162 D CA -0.069 53.934 54.000 0.006 0.000 0.916 162 D CB 0.528 41.329 40.800 0.001 0.000 1.041 162 D HN 0.651 nan 8.370 nan 0.000 0.501 163 N N 2.655 121.354 118.700 -0.001 0.000 3.841 163 N HA -0.291 4.449 4.740 0.000 0.000 0.224 163 N C 0.352 175.844 175.510 -0.030 0.000 0.190 163 N CA 2.189 55.235 53.050 -0.007 0.000 3.178 163 N CB -1.074 37.408 38.487 -0.008 0.000 1.264 163 N HN 0.613 nan 8.380 nan 0.000 0.308 164 D N 0.695 121.064 120.400 -0.052 0.000 2.513 164 D HA 0.435 5.075 4.640 0.000 0.000 0.222 164 D C -0.389 175.829 176.300 -0.137 0.000 1.210 164 D CA -0.093 53.855 54.000 -0.086 0.000 0.825 164 D CB 0.366 41.127 40.800 -0.066 0.000 1.037 164 D HN 0.268 nan 8.370 nan 0.000 0.506 165 V N 0.689 120.522 119.914 -0.135 0.000 2.709 165 V HA 0.431 4.551 4.120 0.000 0.000 0.308 165 V C -0.611 175.346 176.094 -0.229 0.000 1.062 165 V CA -0.840 61.355 62.300 -0.175 0.000 0.901 165 V CB 2.346 34.100 31.823 -0.115 0.000 1.003 165 V HN 0.124 nan 8.190 nan 0.000 0.425 166 L N 3.330 124.344 121.223 -0.349 0.000 2.313 166 L HA 0.668 5.008 4.340 0.000 0.000 0.283 166 L C -0.119 176.535 176.870 -0.361 0.000 1.013 166 L CA 0.034 54.511 54.840 -0.605 0.000 0.816 166 L CB 1.957 43.320 42.059 -1.159 0.000 1.236 166 L HN 0.651 nan 8.230 nan 0.000 0.419 167 S N 1.969 117.558 115.700 -0.184 0.000 2.521 167 S HA 0.569 5.039 4.470 0.000 0.000 0.295 167 S C -0.499 174.198 174.600 0.161 0.000 1.098 167 S CA -0.622 57.594 58.200 0.026 0.000 0.999 167 S CB 2.326 65.503 63.200 -0.037 0.000 1.034 167 S HN 0.208 nan 8.310 nan 0.000 0.483 168 V N 4.039 124.029 119.914 0.127 0.000 2.383 168 V HA 0.482 4.602 4.120 0.000 0.000 0.275 168 V C -0.401 175.631 176.094 -0.104 0.000 1.036 168 V CA -0.340 61.957 62.300 -0.004 0.000 0.889 168 V CB 0.533 32.332 31.823 -0.041 0.000 0.985 168 V HN 0.735 nan 8.190 nan 0.000 0.459 169 I N 3.681 124.095 120.570 -0.261 0.000 2.465 169 I HA 0.635 4.805 4.170 0.000 0.000 0.291 169 I C 0.556 176.638 176.117 -0.058 0.000 1.014 169 I CA -0.788 60.358 61.300 -0.258 0.000 1.093 169 I CB 1.904 39.558 38.000 -0.577 0.000 1.267 169 I HN 0.638 nan 8.210 nan 0.000 0.431 170 A N 5.960 128.811 122.820 0.052 0.000 2.511 170 A HA 0.212 4.532 4.320 0.000 0.000 0.242 170 A C 1.094 178.820 177.584 0.237 0.000 1.069 170 A CA -0.035 52.073 52.037 0.118 0.000 0.763 170 A CB 0.294 19.340 19.000 0.077 0.000 1.001 170 A HN 0.930 nan 8.150 nan 0.000 0.498 171 L N 1.624 122.981 121.223 0.223 0.000 2.141 171 L HA -0.186 4.154 4.340 0.000 0.000 0.209 171 L C 2.193 179.123 176.870 0.098 0.000 1.094 171 L CA 1.937 56.886 54.840 0.183 0.000 0.763 171 L CB -0.357 41.762 42.059 0.100 0.000 0.908 171 L HN 1.025 nan 8.230 nan 0.000 0.437 172 N N -1.596 117.153 118.700 0.082 0.000 2.176 172 N HA -0.171 4.569 4.740 0.000 0.000 0.187 172 N C 1.489 177.036 175.510 0.061 0.000 1.043 172 N CA 0.980 54.063 53.050 0.055 0.000 0.851 172 N CB -0.671 37.841 38.487 0.042 0.000 1.018 172 N HN 0.003 nan 8.380 nan 0.000 0.436 173 D N -0.176 120.263 120.400 0.065 0.000 2.178 173 D HA -0.118 4.522 4.640 0.000 0.000 0.202 173 D C 0.170 176.514 176.300 0.075 0.000 0.974 173 D CA 0.706 54.741 54.000 0.058 0.000 0.841 173 D CB -0.039 40.790 40.800 0.049 0.000 0.953 173 D HN 0.358 nan 8.370 nan 0.000 0.478 174 Q N -0.461 119.407 119.800 0.114 0.000 2.506 174 Q HA -0.152 4.188 4.340 0.000 0.000 0.268 174 Q C -0.581 175.470 176.000 0.085 0.000 1.002 174 Q CA 0.399 56.290 55.803 0.146 0.000 1.052 174 Q CB -1.546 27.272 28.738 0.133 0.000 1.383 174 Q HN 0.325 nan 8.270 nan 0.000 0.537 175 S N -0.580 115.157 115.700 0.062 0.000 2.616 175 S HA 0.632 5.102 4.470 0.000 0.000 0.277 175 S C 0.391 175.001 174.600 0.016 0.000 1.234 175 S CA -1.035 57.186 58.200 0.035 0.000 1.028 175 S CB 1.397 64.615 63.200 0.031 0.000 0.988 175 S HN 0.233 nan 8.310 nan 0.000 0.522 176 I N 2.760 123.333 120.570 0.006 0.000 2.505 176 I HA 0.130 4.300 4.170 0.000 0.000 0.287 176 I C 1.012 177.128 176.117 -0.001 0.000 1.104 176 I CA -0.137 61.159 61.300 -0.007 0.000 1.387 176 I CB -0.474 37.523 38.000 -0.004 0.000 1.404 176 I HN 0.781 nan 8.210 nan 0.000 0.528 177 I N 4.654 125.219 120.570 -0.007 0.000 2.703 177 I HA 0.125 4.295 4.170 0.000 0.000 0.259 177 I C 0.909 177.029 176.117 0.005 0.000 1.151 177 I CA 0.531 61.830 61.300 -0.001 0.000 1.470 177 I CB 0.270 38.264 38.000 -0.009 0.000 1.112 177 I HN 0.724 nan 8.210 nan 0.000 0.437 178 A N 0.889 123.715 122.820 0.011 0.000 2.590 178 A HA 0.654 4.974 4.320 0.000 0.000 0.296 178 A C -1.465 176.148 177.584 0.049 0.000 1.050 178 A CA -0.580 51.475 52.037 0.030 0.000 0.697 178 A CB 1.221 20.241 19.000 0.034 0.000 1.277 178 A HN 0.182 nan 8.150 nan 0.000 0.411 179 Q N -0.028 119.797 119.800 0.042 0.000 2.472 179 Q HA 0.789 5.129 4.340 0.000 0.000 0.281 179 Q C -1.958 174.041 176.000 -0.001 0.000 0.997 179 Q CA -0.975 54.840 55.803 0.020 0.000 0.828 179 Q CB 2.115 30.845 28.738 -0.014 0.000 1.443 179 Q HN 1.642 nan 8.270 nan 0.000 0.390 180 V N 0.210 120.088 119.914 -0.060 0.000 2.888 180 V HA 0.864 4.984 4.120 0.000 0.000 0.309 180 V C -1.487 174.482 176.094 -0.208 0.000 1.114 180 V CA -0.265 61.979 62.300 -0.093 0.000 0.940 180 V CB 2.099 33.893 31.823 -0.049 0.000 1.021 180 V HN 1.053 nan 8.190 nan 0.000 0.426 181 A N 6.041 128.746 122.820 -0.191 0.000 2.274 181 A HA 0.656 4.976 4.320 0.000 0.000 0.309 181 A C 0.451 177.790 177.584 -0.408 0.000 1.226 181 A CA -0.349 51.553 52.037 -0.225 0.000 0.853 181 A CB 0.509 19.442 19.000 -0.111 0.000 1.146 181 A HN 1.421 nan 8.150 nan 0.000 0.518 182 I N 0.046 120.315 120.570 -0.503 0.000 3.891 182 I HA 0.168 4.338 4.170 0.000 0.000 0.331 182 I C -0.112 175.887 176.117 -0.196 0.000 1.406 182 I CA -0.596 60.264 61.300 -0.733 0.000 1.139 182 I CB -0.451 37.106 38.000 -0.738 0.000 1.056 182 I HN 0.430 nan 8.210 nan 0.000 0.399 183 N N 5.152 123.795 118.700 -0.094 0.000 2.458 183 N HA 0.196 4.936 4.740 0.000 0.000 0.258 183 N C -2.023 173.530 175.510 0.071 0.000 1.219 183 N CA -0.354 52.693 53.050 -0.004 0.000 0.902 183 N CB 0.540 39.022 38.487 -0.008 0.000 1.076 183 N HN 0.379 nan 8.380 nan 0.000 0.455 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.151 63.100 0.085 0.000 0.800 184 P CB 0.000 31.753 31.700 0.089 0.000 0.726