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 3fou_1_A DATA FIRST_RESID 46 DATA SEQUENCE TPEKEPLKPG DILVYAQGGG EPKPIRLEEL KPGDPFVLAY PMDPKTKVVK DATA SEQUENCE SGEAKNTLLV ARFDPEELAP EVAQHAAEGV VAYSAVCTHL GcIVSQWVAD DATA SEQUENCE EEAALCPcHG GVYDLRHGAQ VIAGPPPRPV PQLPVRVEDG VLVAAGEFLG DATA SEQUENCE PVGVQA 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 46 T HA 0.000 nan 4.350 nan 0.000 0.228 46 T C 0.000 174.698 174.700 -0.003 0.000 1.109 46 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 46 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 47 P HA -0.042 nan 4.420 nan 0.000 0.217 47 P C 0.840 178.136 177.300 -0.007 0.000 1.148 47 P CA 1.128 64.226 63.100 -0.003 0.000 0.828 47 P CB 0.217 31.914 31.700 -0.004 0.000 0.783 48 E N -0.723 119.468 120.200 -0.015 0.000 2.418 48 E HA -0.076 4.274 4.350 0.001 0.000 0.197 48 E C 1.234 177.821 176.600 -0.022 0.000 1.026 48 E CA 0.911 57.294 56.400 -0.028 0.000 0.862 48 E CB -0.421 29.253 29.700 -0.043 0.000 0.799 48 E HN 0.296 nan 8.360 nan 0.000 0.518 49 K N 0.113 120.509 120.400 -0.007 0.000 2.387 49 K HA 0.158 4.479 4.320 0.001 0.000 0.203 49 K C -0.242 176.368 176.600 0.017 0.000 1.030 49 K CA -0.121 56.168 56.287 0.004 0.000 1.099 49 K CB 0.645 33.146 32.500 0.002 0.000 0.863 49 K HN 0.042 nan 8.250 nan 0.000 0.529 50 E N 1.826 122.036 120.200 0.017 0.000 2.383 50 E HA 0.071 4.422 4.350 0.001 0.000 0.264 50 E C -2.491 174.134 176.600 0.042 0.000 1.050 50 E CA -2.059 54.355 56.400 0.024 0.000 0.896 50 E CB 0.673 30.383 29.700 0.017 0.000 0.982 50 E HN -0.076 nan 8.360 nan 0.000 0.424 51 P HA -0.013 nan 4.420 nan 0.000 0.272 51 P C -0.620 176.725 177.300 0.076 0.000 1.230 51 P CA -0.283 62.862 63.100 0.075 0.000 0.788 51 P CB 0.456 32.199 31.700 0.072 0.000 0.949 52 L N 1.982 123.273 121.223 0.112 0.000 2.540 52 L HA 0.047 4.388 4.340 0.001 0.000 0.276 52 L C -0.030 176.848 176.870 0.014 0.000 1.212 52 L CA 0.662 55.540 54.840 0.062 0.000 0.893 52 L CB -0.061 42.035 42.059 0.062 0.000 1.138 52 L HN 0.301 nan 8.230 nan 0.000 0.491 53 K N 5.642 126.032 120.400 -0.017 0.000 2.318 53 K HA 0.544 4.864 4.320 0.001 0.000 0.249 53 K C -2.469 174.095 176.600 -0.060 0.000 0.942 53 K CA -1.763 54.507 56.287 -0.029 0.000 0.808 53 K CB 1.635 34.128 32.500 -0.012 0.000 1.189 53 K HN 0.362 nan 8.250 nan 0.000 0.428 54 P HA -0.003 nan 4.420 nan 0.000 0.267 54 P C 0.494 177.763 177.300 -0.052 0.000 1.200 54 P CA 0.710 63.767 63.100 -0.072 0.000 0.772 54 P CB 0.596 32.259 31.700 -0.061 0.000 0.855 55 G N 0.991 109.759 108.800 -0.054 0.000 2.225 55 G HA2 -0.212 3.749 3.960 0.001 0.000 0.254 55 G HA3 -0.212 3.749 3.960 0.001 0.000 0.254 55 G C -0.018 174.860 174.900 -0.038 0.000 0.988 55 G CA -0.161 44.915 45.100 -0.040 0.000 0.625 55 G HN 0.521 nan 8.290 nan 0.000 0.527 56 D N 0.720 121.094 120.400 -0.043 0.000 2.455 56 D HA 0.324 4.965 4.640 0.001 0.000 0.241 56 D C 1.221 177.498 176.300 -0.039 0.000 1.138 56 D CA 0.133 54.113 54.000 -0.033 0.000 0.877 56 D CB 0.549 41.331 40.800 -0.030 0.000 1.187 56 D HN 0.402 nan 8.370 nan 0.000 0.451 57 I N 2.628 123.183 120.570 -0.027 0.000 2.556 57 I HA -0.010 4.160 4.170 0.001 0.000 0.284 57 I C 0.516 176.612 176.117 -0.036 0.000 1.114 57 I CA -0.211 61.070 61.300 -0.031 0.000 1.418 57 I CB 0.379 38.368 38.000 -0.019 0.000 1.394 57 I HN 0.061 nan 8.210 nan 0.000 0.552 58 L N 7.429 128.614 121.223 -0.064 0.000 2.305 58 L HA 0.475 4.816 4.340 0.001 0.000 0.281 58 L C -0.086 176.717 176.870 -0.113 0.000 1.085 58 L CA -0.644 54.146 54.840 -0.082 0.000 0.813 58 L CB 1.017 43.005 42.059 -0.118 0.000 1.157 58 L HN 0.432 nan 8.230 nan 0.000 0.436 59 V N 0.242 120.114 119.914 -0.071 0.000 2.823 59 V HA 0.475 4.596 4.120 0.001 0.000 0.312 59 V C -0.593 175.480 176.094 -0.036 0.000 1.072 59 V CA -1.004 61.265 62.300 -0.052 0.000 0.937 59 V CB 1.525 33.385 31.823 0.062 0.000 1.013 59 V HN 0.480 nan 8.190 nan 0.000 0.430 60 Y N 2.061 122.400 120.300 0.065 0.000 2.578 60 Y HA 0.482 5.033 4.550 0.001 0.000 0.339 60 Y C 1.421 177.397 175.900 0.128 0.000 1.231 60 Y CA 0.797 58.938 58.100 0.068 0.000 1.461 60 Y CB 0.546 39.033 38.460 0.044 0.000 1.323 60 Y HN 1.057 nan 8.280 nan 0.000 0.590 61 A N 3.016 126.019 122.820 0.305 0.000 2.584 61 A HA 0.099 4.420 4.320 0.001 0.000 0.239 61 A C -0.059 177.674 177.584 0.249 0.000 1.043 61 A CA -0.096 52.155 52.037 0.357 0.000 0.756 61 A CB -0.068 19.119 19.000 0.313 0.000 0.963 61 A HN 0.689 nan 8.150 nan 0.000 0.511 62 Q N 1.809 121.728 119.800 0.198 0.000 2.365 62 Q HA 0.615 4.956 4.340 0.001 0.000 0.269 62 Q C 0.599 176.639 176.000 0.066 0.000 1.061 62 Q CA 0.217 56.087 55.803 0.112 0.000 0.816 62 Q CB 1.772 30.563 28.738 0.089 0.000 1.325 62 Q HN 0.759 nan 8.270 nan 0.000 0.446 63 G N 1.441 110.269 108.800 0.047 0.000 3.197 63 G HA2 0.406 4.367 3.960 0.001 0.000 0.167 63 G HA3 0.406 4.367 3.960 0.001 0.000 0.167 63 G C 0.042 174.951 174.900 0.014 0.000 1.914 63 G CA -0.087 45.029 45.100 0.027 0.000 0.956 63 G HN 0.737 nan 8.290 nan 0.000 0.480 64 G N -1.744 107.062 108.800 0.010 0.000 2.507 64 G HA2 0.596 4.557 3.960 0.001 0.000 0.271 64 G HA3 0.596 4.557 3.960 0.001 0.000 0.271 64 G C 0.416 175.321 174.900 0.008 0.000 1.189 64 G CA 0.695 45.798 45.100 0.005 0.000 0.859 64 G HN 1.821 nan 8.290 nan 0.000 0.542 65 G N -0.044 108.760 108.800 0.006 0.000 2.610 65 G HA2 -0.023 3.938 3.960 0.001 0.000 0.304 65 G HA3 -0.023 3.938 3.960 0.001 0.000 0.304 65 G C -0.406 174.501 174.900 0.013 0.000 1.309 65 G CA -0.585 44.519 45.100 0.008 0.000 0.906 65 G HN 0.762 nan 8.290 nan 0.000 0.521 66 E N 1.464 121.673 120.200 0.016 0.000 2.373 66 E HA 0.434 4.785 4.350 0.001 0.000 0.267 66 E C -1.597 175.024 176.600 0.035 0.000 1.032 66 E CA -1.070 55.343 56.400 0.021 0.000 0.889 66 E CB 0.592 30.304 29.700 0.019 0.000 0.984 66 E HN 0.477 nan 8.360 nan 0.000 0.425 67 P HA 0.228 nan 4.420 nan 0.000 0.276 67 P C -0.714 176.638 177.300 0.087 0.000 1.252 67 P CA -0.508 62.634 63.100 0.071 0.000 0.802 67 P CB 0.924 32.664 31.700 0.067 0.000 1.035 68 K N 1.700 122.186 120.400 0.143 0.000 2.425 68 K HA 0.435 4.756 4.320 0.001 0.000 0.259 68 K C -2.564 174.151 176.600 0.191 0.000 0.978 68 K CA -2.305 54.093 56.287 0.186 0.000 0.883 68 K CB 0.849 33.491 32.500 0.237 0.000 1.110 68 K HN 0.216 nan 8.250 nan 0.000 0.436 69 P HA -0.019 nan 4.420 nan 0.000 0.266 69 P C -0.668 176.611 177.300 -0.035 0.000 1.195 69 P CA 0.196 63.300 63.100 0.007 0.000 0.768 69 P CB 0.475 32.184 31.700 0.015 0.000 0.838 70 I N 3.692 124.124 120.570 -0.231 0.000 2.337 70 I HA 0.198 4.368 4.170 0.001 0.000 0.291 70 I C 1.071 177.123 176.117 -0.109 0.000 1.046 70 I CA -0.122 60.965 61.300 -0.355 0.000 1.324 70 I CB 0.335 38.004 38.000 -0.551 0.000 1.409 70 I HN 0.141 nan 8.210 nan 0.000 0.494 71 R N 4.510 125.007 120.500 -0.005 0.000 2.428 71 R HA 0.221 4.562 4.340 0.001 0.000 0.294 71 R C 0.973 177.280 176.300 0.012 0.000 1.000 71 R CA -0.795 55.313 56.100 0.012 0.000 0.960 71 R CB 1.506 31.830 30.300 0.040 0.000 1.076 71 R HN 0.541 nan 8.270 nan 0.000 0.475 72 L N 3.623 124.847 121.223 0.001 0.000 2.021 72 L HA -0.266 4.075 4.340 0.001 0.000 0.215 72 L C 2.087 178.966 176.870 0.015 0.000 1.074 72 L CA 2.133 56.975 54.840 0.004 0.000 0.760 72 L CB -0.444 41.616 42.059 0.001 0.000 0.889 72 L HN 0.784 nan 8.230 nan 0.000 0.433 73 E N -0.969 119.241 120.200 0.018 0.000 2.333 73 E HA -0.261 4.090 4.350 0.001 0.000 0.198 73 E C 1.562 178.177 176.600 0.025 0.000 1.007 73 E CA 1.472 57.883 56.400 0.018 0.000 0.845 73 E CB -0.450 29.259 29.700 0.015 0.000 0.766 73 E HN 0.735 nan 8.360 nan 0.000 0.507 74 E N 0.695 120.922 120.200 0.046 0.000 2.299 74 E HA 0.094 4.445 4.350 0.001 0.000 0.193 74 E C 0.305 176.938 176.600 0.055 0.000 0.998 74 E CA 0.121 56.561 56.400 0.067 0.000 0.851 74 E CB 0.188 29.977 29.700 0.148 0.000 0.795 74 E HN 0.279 nan 8.360 nan 0.000 0.492 75 L N 2.168 123.415 121.223 0.040 0.000 2.260 75 L HA 0.271 4.612 4.340 0.001 0.000 0.289 75 L C 0.026 176.888 176.870 -0.013 0.000 1.057 75 L CA -0.375 54.472 54.840 0.012 0.000 0.811 75 L CB 0.788 42.854 42.059 0.011 0.000 1.184 75 L HN -0.107 nan 8.230 nan 0.000 0.429 76 K N 5.583 125.960 120.400 -0.038 0.000 2.211 76 K HA 0.397 4.718 4.320 0.001 0.000 0.275 76 K C -2.395 174.167 176.600 -0.063 0.000 1.024 76 K CA -1.740 54.522 56.287 -0.042 0.000 0.887 76 K CB 1.334 33.805 32.500 -0.048 0.000 1.084 76 K HN 0.163 nan 8.250 nan 0.000 0.463 77 P HA -0.010 nan 4.420 nan 0.000 0.264 77 P C 0.292 177.548 177.300 -0.073 0.000 1.183 77 P CA 0.848 63.922 63.100 -0.044 0.000 0.763 77 P CB 0.699 32.401 31.700 0.002 0.000 0.807 78 G N 1.715 110.432 108.800 -0.138 0.000 2.199 78 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 78 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 78 G C 0.079 174.902 174.900 -0.128 0.000 0.982 78 G CA -0.178 44.863 45.100 -0.098 0.000 0.632 78 G HN 0.503 nan 8.290 nan 0.000 0.529 79 D N 2.140 122.400 120.400 -0.234 0.000 2.339 79 D HA 0.487 5.128 4.640 0.001 0.000 0.245 79 D C -1.536 174.303 176.300 -0.768 0.000 1.115 79 D CA -1.117 52.673 54.000 -0.349 0.000 0.917 79 D CB 0.859 41.505 40.800 -0.257 0.000 1.192 79 D HN 0.169 nan 8.370 nan 0.000 0.428 80 P HA -0.002 nan 4.420 nan 0.000 0.268 80 P C -0.060 176.610 177.300 -1.049 0.000 1.208 80 P CA -0.232 61.729 63.100 -1.899 0.000 0.777 80 P CB 0.139 30.982 31.700 -1.428 0.000 0.875 81 F N 1.405 120.880 119.950 -0.793 0.000 2.535 81 F HA 0.328 4.856 4.527 0.001 0.000 0.332 81 F C 0.162 175.872 175.800 -0.150 0.000 1.208 81 F CA -1.245 56.593 58.000 -0.270 0.000 1.330 81 F CB -0.618 38.379 39.000 -0.006 0.000 1.167 81 F HN 0.215 nan 8.300 nan 0.000 0.597 82 V N 0.804 120.885 119.914 0.278 0.000 2.667 82 V HA 0.617 4.738 4.120 0.001 0.000 0.308 82 V C -0.441 175.830 176.094 0.296 0.000 1.048 82 V CA -1.330 61.112 62.300 0.238 0.000 0.928 82 V CB 1.349 33.317 31.823 0.241 0.000 1.004 82 V HN 0.906 nan 8.190 nan 0.000 0.444 83 L N 3.763 125.127 121.223 0.234 0.000 2.326 83 L HA 0.834 5.175 4.340 0.001 0.000 0.278 83 L C 0.465 177.332 176.870 -0.005 0.000 1.092 83 L CA 0.095 54.991 54.840 0.093 0.000 0.810 83 L CB 1.242 43.357 42.059 0.092 0.000 1.153 83 L HN 1.054 nan 8.230 nan 0.000 0.439 84 A N 2.914 125.622 122.820 -0.187 0.000 2.556 84 A HA 0.832 5.153 4.320 0.001 0.000 0.294 84 A C -1.808 175.520 177.584 -0.426 0.000 1.091 84 A CA -0.433 51.491 52.037 -0.189 0.000 0.704 84 A CB 1.325 20.242 19.000 -0.138 0.000 1.300 84 A HN 0.518 nan 8.150 nan 0.000 0.406 85 Y N 0.074 120.384 120.300 0.016 0.000 2.576 85 Y HA 0.629 5.180 4.550 0.001 0.000 0.346 85 Y C -2.347 173.550 175.900 -0.004 0.000 1.018 85 Y CA -2.283 55.830 58.100 0.021 0.000 1.050 85 Y CB 2.421 40.900 38.460 0.031 0.000 1.280 85 Y HN 0.476 nan 8.280 nan 0.000 0.474 86 P HA 0.259 nan 4.420 nan 0.000 0.284 86 P C -1.051 176.294 177.300 0.076 0.000 1.253 86 P CA -0.417 62.729 63.100 0.076 0.000 0.800 86 P CB 1.466 33.193 31.700 0.046 0.000 0.961 87 M N 2.663 122.286 119.600 0.037 0.000 2.243 87 M HA 0.255 4.736 4.480 0.001 0.000 0.324 87 M C -0.208 176.098 176.300 0.010 0.000 1.031 87 M CA -0.728 54.587 55.300 0.026 0.000 0.949 87 M CB 1.171 33.786 32.600 0.025 0.000 1.615 87 M HN 0.249 nan 8.290 nan 0.000 0.430 88 D N 7.184 127.589 120.400 0.009 0.000 2.520 88 D HA 0.019 4.660 4.640 0.001 0.000 0.243 88 D C -1.744 174.556 176.300 0.000 0.000 1.160 88 D CA -0.859 53.143 54.000 0.003 0.000 0.877 88 D CB 1.332 42.134 40.800 0.003 0.000 1.150 88 D HN 0.424 nan 8.370 nan 0.000 0.494 89 P HA -0.143 nan 4.420 nan 0.000 0.219 89 P C 1.142 178.441 177.300 -0.002 0.000 1.150 89 P CA 1.236 64.334 63.100 -0.004 0.000 0.814 89 P CB 0.351 32.046 31.700 -0.009 0.000 0.787 90 K N 0.959 121.358 120.400 -0.002 0.000 1.980 90 K HA -0.083 4.238 4.320 0.001 0.000 0.208 90 K C 2.062 178.662 176.600 -0.000 0.000 1.043 90 K CA 2.466 58.752 56.287 -0.001 0.000 0.938 90 K CB -1.554 30.945 32.500 -0.002 0.000 0.724 90 K HN 0.080 nan 8.250 nan 0.000 0.438 91 T N -1.552 113.002 114.554 0.000 0.000 3.035 91 T HA 0.073 4.423 4.350 0.001 0.000 0.268 91 T C 0.241 174.942 174.700 0.001 0.000 1.109 91 T CA 0.446 62.547 62.100 0.000 0.000 1.119 91 T CB -0.239 68.629 68.868 0.000 0.000 0.900 91 T HN 0.299 nan 8.240 nan 0.000 0.503 92 K N 0.214 120.616 120.400 0.003 0.000 3.088 92 K HA -0.113 4.208 4.320 0.001 0.000 0.273 92 K C -0.243 176.359 176.600 0.004 0.000 1.111 92 K CA 0.325 56.615 56.287 0.005 0.000 0.803 92 K CB -2.914 29.589 32.500 0.006 0.000 1.226 92 K HN 0.504 nan 8.250 nan 0.000 0.485 93 V N 1.534 121.449 119.914 0.002 0.000 2.488 93 V HA 0.119 4.240 4.120 0.001 0.000 0.277 93 V C 0.979 177.072 176.094 -0.002 0.000 1.046 93 V CA -0.723 61.575 62.300 -0.003 0.000 0.986 93 V CB 1.675 33.495 31.823 -0.005 0.000 0.989 93 V HN 0.052 nan 8.190 nan 0.000 0.475 94 V N 6.287 126.195 119.914 -0.011 0.000 2.427 94 V HA 0.166 4.286 4.120 0.001 0.000 0.268 94 V C 0.911 176.977 176.094 -0.046 0.000 1.046 94 V CA -0.511 61.780 62.300 -0.014 0.000 0.970 94 V CB 0.752 32.564 31.823 -0.018 0.000 1.001 94 V HN 0.832 nan 8.190 nan 0.000 0.476 95 K N 2.868 123.262 120.400 -0.009 0.000 3.277 95 K HA 0.058 4.379 4.320 0.001 0.000 0.280 95 K C 1.217 177.780 176.600 -0.061 0.000 1.182 95 K CA 0.206 56.489 56.287 -0.007 0.000 1.219 95 K CB -0.126 32.404 32.500 0.049 0.000 1.373 95 K HN 0.827 nan 8.250 nan 0.000 0.392 96 S N -1.442 114.099 115.700 -0.265 0.000 2.593 96 S HA -0.006 4.465 4.470 0.001 0.000 0.217 96 S C 1.802 176.207 174.600 -0.325 0.000 0.966 96 S CA 0.084 57.880 58.200 -0.674 0.000 0.914 96 S CB 0.372 62.945 63.200 -1.045 0.000 0.776 96 S HN 0.470 nan 8.310 nan 0.000 0.523 97 G N 1.287 109.998 108.800 -0.149 0.000 2.464 97 G HA2 0.013 3.974 3.960 0.001 0.000 0.217 97 G HA3 0.013 3.974 3.960 0.001 0.000 0.217 97 G C 0.443 175.331 174.900 -0.020 0.000 1.138 97 G CA 0.114 45.170 45.100 -0.073 0.000 0.793 97 G HN 0.585 nan 8.290 nan 0.000 0.539 98 E N 0.797 121.002 120.200 0.008 0.000 2.081 98 E HA 0.594 4.944 4.350 0.001 0.000 0.281 98 E C 1.159 177.816 176.600 0.094 0.000 0.986 98 E CA -0.069 56.357 56.400 0.045 0.000 0.796 98 E CB 1.215 30.944 29.700 0.048 0.000 1.085 98 E HN -0.016 nan 8.360 nan 0.000 0.398 99 A N 5.258 128.127 122.820 0.083 0.000 2.125 99 A HA -0.149 4.172 4.320 0.001 0.000 0.219 99 A C 1.580 179.215 177.584 0.085 0.000 1.156 99 A CA 1.221 53.327 52.037 0.114 0.000 0.671 99 A CB -0.284 18.759 19.000 0.071 0.000 0.794 99 A HN 0.668 nan 8.150 nan 0.000 0.459 100 K N -0.141 120.289 120.400 0.049 0.000 2.432 100 K HA -0.010 4.311 4.320 0.001 0.000 0.196 100 K C 0.540 177.164 176.600 0.040 0.000 1.038 100 K CA 0.559 56.836 56.287 -0.017 0.000 0.986 100 K CB 0.006 32.480 32.500 -0.043 0.000 0.782 100 K HN 0.384 nan 8.250 nan 0.000 0.485 101 N N 0.529 119.326 118.700 0.163 0.000 2.398 101 N HA -0.030 4.711 4.740 0.001 0.000 0.188 101 N C -0.299 175.344 175.510 0.222 0.000 1.122 101 N CA 0.423 53.632 53.050 0.265 0.000 0.866 101 N CB 0.329 38.985 38.487 0.282 0.000 0.970 101 N HN -0.006 nan 8.380 nan 0.000 0.462 102 T N 1.901 116.524 114.554 0.115 0.000 2.853 102 T HA 0.233 4.584 4.350 0.001 0.000 0.298 102 T C 0.561 175.189 174.700 -0.121 0.000 0.978 102 T CA 0.138 62.144 62.100 -0.156 0.000 1.152 102 T CB 0.647 69.462 68.868 -0.088 0.000 0.914 102 T HN 0.001 nan 8.240 nan 0.000 0.539 103 L N 3.572 124.657 121.223 -0.231 0.000 2.342 103 L HA 0.674 5.015 4.340 0.001 0.000 0.271 103 L C -0.386 176.399 176.870 -0.141 0.000 1.008 103 L CA -1.449 53.328 54.840 -0.105 0.000 0.818 103 L CB 1.484 43.499 42.059 -0.073 0.000 1.296 103 L HN 0.523 nan 8.230 nan 0.000 0.427 104 L N 0.955 122.101 121.223 -0.129 0.000 2.329 104 L HA 0.859 5.200 4.340 0.001 0.000 0.279 104 L C -0.696 176.163 176.870 -0.019 0.000 1.014 104 L CA -0.567 54.164 54.840 -0.183 0.000 0.814 104 L CB 1.664 43.289 42.059 -0.723 0.000 1.257 104 L HN 0.201 nan 8.230 nan 0.000 0.424 105 V N 2.282 122.243 119.914 0.078 0.000 2.588 105 V HA 0.965 5.086 4.120 0.001 0.000 0.304 105 V C 0.034 176.231 176.094 0.171 0.000 1.042 105 V CA -0.065 62.293 62.300 0.098 0.000 0.877 105 V CB 1.321 33.151 31.823 0.012 0.000 0.996 105 V HN 1.210 nan 8.190 nan 0.000 0.425 106 A N 4.555 127.500 122.820 0.208 0.000 2.549 106 A HA 0.861 5.182 4.320 0.001 0.000 0.297 106 A C -0.860 176.819 177.584 0.158 0.000 1.061 106 A CA -0.832 51.302 52.037 0.161 0.000 0.690 106 A CB 1.828 20.991 19.000 0.273 0.000 1.287 106 A HN 0.753 nan 8.150 nan 0.000 0.402 107 R N 1.279 121.774 120.500 -0.009 0.000 2.255 107 R HA 0.645 4.986 4.340 0.001 0.000 0.326 107 R C -1.586 174.678 176.300 -0.060 0.000 0.986 107 R CA -0.153 55.969 56.100 0.037 0.000 0.847 107 R CB 0.509 30.807 30.300 -0.002 0.000 1.111 107 R HN 0.616 nan 8.270 nan 0.000 0.452 108 F N 0.708 120.711 119.950 0.088 0.000 2.557 108 F HA 0.203 4.731 4.527 0.001 0.000 0.336 108 F C 0.695 176.532 175.800 0.062 0.000 1.058 108 F CA -0.580 57.477 58.000 0.096 0.000 0.988 108 F CB 0.992 40.053 39.000 0.101 0.000 1.275 108 F HN 0.391 nan 8.300 nan 0.000 0.488 109 D N 2.324 122.879 120.400 0.259 0.000 2.401 109 D HA 0.069 4.710 4.640 0.001 0.000 0.254 109 D C -1.848 174.541 176.300 0.148 0.000 1.192 109 D CA -1.315 52.779 54.000 0.156 0.000 0.885 109 D CB 1.499 42.375 40.800 0.127 0.000 1.147 109 D HN 0.112 nan 8.370 nan 0.000 0.478 110 P HA -0.135 nan 4.420 nan 0.000 0.217 110 P C 0.428 177.762 177.300 0.056 0.000 1.148 110 P CA 1.139 64.286 63.100 0.078 0.000 0.828 110 P CB 0.308 32.040 31.700 0.053 0.000 0.783 111 E N -0.690 119.543 120.200 0.054 0.000 2.502 111 E HA -0.105 4.246 4.350 0.001 0.000 0.194 111 E C 1.635 178.260 176.600 0.040 0.000 1.062 111 E CA 0.376 56.801 56.400 0.041 0.000 0.867 111 E CB -0.623 29.099 29.700 0.037 0.000 0.888 111 E HN 0.569 nan 8.360 nan 0.000 0.510 112 E N 0.361 120.593 120.200 0.054 0.000 2.442 112 E HA 0.002 4.353 4.350 0.001 0.000 0.195 112 E C 0.210 176.777 176.600 -0.055 0.000 1.030 112 E CA -0.036 56.381 56.400 0.030 0.000 0.869 112 E CB 0.093 29.844 29.700 0.086 0.000 0.857 112 E HN 0.166 nan 8.360 nan 0.000 0.505 113 L N 1.955 123.148 121.223 -0.050 0.000 2.417 113 L HA 0.300 4.641 4.340 0.001 0.000 0.268 113 L C 0.545 177.377 176.870 -0.064 0.000 1.158 113 L CA -0.591 54.178 54.840 -0.118 0.000 0.819 113 L CB 0.795 42.811 42.059 -0.071 0.000 1.112 113 L HN 0.099 nan 8.230 nan 0.000 0.458 114 A N 4.399 127.186 122.820 -0.056 0.000 2.498 114 A HA 0.227 4.548 4.320 0.001 0.000 0.239 114 A C -1.405 176.197 177.584 0.031 0.000 1.068 114 A CA -1.016 51.053 52.037 0.053 0.000 0.766 114 A CB -0.161 18.929 19.000 0.150 0.000 1.003 114 A HN 0.633 nan 8.150 nan 0.000 0.497 115 P HA -0.205 nan 4.420 nan 0.000 0.217 115 P C 0.695 177.998 177.300 0.004 0.000 1.151 115 P CA 1.817 64.924 63.100 0.012 0.000 0.849 115 P CB 0.125 31.834 31.700 0.014 0.000 0.787 116 E N -0.722 119.499 120.200 0.036 0.000 2.152 116 E HA -0.073 4.278 4.350 0.001 0.000 0.192 116 E C 2.033 178.699 176.600 0.110 0.000 0.983 116 E CA 0.689 57.126 56.400 0.062 0.000 0.818 116 E CB -1.145 28.609 29.700 0.090 0.000 0.758 116 E HN 0.068 nan 8.360 nan 0.000 0.467 117 V N 1.293 121.260 119.914 0.088 0.000 2.379 117 V HA -0.189 3.931 4.120 0.001 0.000 0.245 117 V C 2.300 178.414 176.094 0.034 0.000 1.044 117 V CA 1.677 64.027 62.300 0.084 0.000 1.036 117 V CB -0.833 31.017 31.823 0.046 0.000 0.664 117 V HN 0.368 nan 8.190 nan 0.000 0.453 118 A N 0.724 123.541 122.820 -0.005 0.000 1.978 118 A HA -0.294 4.027 4.320 0.001 0.000 0.220 118 A C 2.248 179.787 177.584 -0.076 0.000 1.170 118 A CA 1.979 54.000 52.037 -0.027 0.000 0.636 118 A CB -0.546 18.441 19.000 -0.021 0.000 0.810 118 A HN 0.775 nan 8.150 nan 0.000 0.448 119 Q N -1.388 118.319 119.800 -0.155 0.000 2.369 119 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 119 Q C 0.810 176.548 176.000 -0.437 0.000 0.963 119 Q CA 1.390 57.009 55.803 -0.307 0.000 0.894 119 Q CB -0.316 28.197 28.738 -0.376 0.000 0.965 119 Q HN 0.791 nan 8.270 nan 0.000 0.475 120 H N -0.219 118.819 119.070 -0.053 0.000 2.542 120 H HA 0.487 5.044 4.556 0.002 0.000 0.283 120 H C -0.041 175.236 175.328 -0.086 0.000 1.059 120 H CA 0.267 56.268 56.048 -0.077 0.000 1.162 120 H CB 0.578 30.278 29.762 -0.103 0.000 1.539 120 H HN 0.342 nan 8.280 nan 0.000 0.543 121 A N 1.129 123.952 122.820 0.004 0.000 2.294 121 A HA 0.746 5.067 4.320 0.001 0.000 0.330 121 A C -0.176 177.405 177.584 -0.004 0.000 1.133 121 A CA -0.333 51.705 52.037 0.002 0.000 0.836 121 A CB 0.813 19.822 19.000 0.015 0.000 1.190 121 A HN 0.282 nan 8.150 nan 0.000 0.492 122 A N 1.214 124.037 122.820 0.005 0.000 2.409 122 A HA 0.621 4.942 4.320 0.001 0.000 0.300 122 A C -0.041 177.552 177.584 0.016 0.000 1.273 122 A CA -0.354 51.683 52.037 0.001 0.000 0.774 122 A CB -0.241 18.753 19.000 -0.010 0.000 1.144 122 A HN 1.014 nan 8.150 nan 0.000 0.472 123 E N 1.382 121.593 120.200 0.017 0.000 2.416 123 E HA -0.259 4.091 4.350 0.001 0.000 0.249 123 E C 1.019 177.648 176.600 0.049 0.000 1.124 123 E CA 1.117 57.533 56.400 0.026 0.000 0.732 123 E CB -1.637 28.074 29.700 0.019 0.000 1.286 123 E HN 2.244 nan 8.360 nan 0.000 0.394 124 G N -1.340 107.500 108.800 0.066 0.000 2.212 124 G HA2 -0.382 3.579 3.960 0.001 0.000 0.266 124 G HA3 -0.382 3.579 3.960 0.001 0.000 0.266 124 G C 0.432 175.429 174.900 0.162 0.000 0.978 124 G CA 0.300 45.473 45.100 0.121 0.000 0.632 124 G HN 0.381 nan 8.290 nan 0.000 0.537 125 V N 2.002 121.978 119.914 0.104 0.000 2.432 125 V HA 0.542 4.663 4.120 0.001 0.000 0.271 125 V C 0.881 177.031 176.094 0.093 0.000 1.046 125 V CA -0.090 62.274 62.300 0.106 0.000 0.945 125 V CB 1.265 33.116 31.823 0.047 0.000 0.992 125 V HN 1.062 nan 8.190 nan 0.000 0.471 126 V N 2.738 122.744 119.914 0.154 0.000 2.628 126 V HA 1.035 5.156 4.120 0.001 0.000 0.306 126 V C -0.033 176.088 176.094 0.046 0.000 1.045 126 V CA -0.671 61.669 62.300 0.066 0.000 0.905 126 V CB 1.629 33.532 31.823 0.133 0.000 0.997 126 V HN 0.986 nan 8.190 nan 0.000 0.436 127 A N 3.537 126.280 122.820 -0.129 0.000 2.374 127 A HA 0.971 5.292 4.320 0.001 0.000 0.317 127 A C -1.467 175.959 177.584 -0.263 0.000 1.094 127 A CA -0.663 51.318 52.037 -0.093 0.000 0.765 127 A CB 1.451 20.386 19.000 -0.108 0.000 1.268 127 A HN 1.002 nan 8.150 nan 0.000 0.438 128 Y N -0.234 120.053 120.300 -0.022 0.000 2.615 128 Y HA 0.545 5.095 4.550 0.000 0.000 0.341 128 Y C 0.780 176.695 175.900 0.024 0.000 1.089 128 Y CA -0.438 57.660 58.100 -0.003 0.000 1.049 128 Y CB 2.016 40.423 38.460 -0.088 0.000 1.296 128 Y HN 0.684 nan 8.280 nan 0.000 0.470 129 S N 0.677 116.530 115.700 0.255 0.000 2.549 129 S HA 0.334 4.805 4.470 0.001 0.000 0.286 129 S C 0.663 175.204 174.600 -0.097 0.000 1.314 129 S CA 0.258 58.483 58.200 0.042 0.000 1.062 129 S CB 0.351 63.406 63.200 -0.242 0.000 0.865 129 S HN 0.797 nan 8.310 nan 0.000 0.498 130 A N 4.814 127.558 122.820 -0.126 0.000 2.415 130 A HA 0.394 4.714 4.320 0.001 0.000 0.248 130 A C 0.122 177.623 177.584 -0.139 0.000 1.299 130 A CA -0.329 51.601 52.037 -0.179 0.000 0.899 130 A CB 0.077 18.982 19.000 -0.159 0.000 0.997 130 A HN 0.650 nan 8.150 nan 0.000 0.506 131 V N 0.709 120.538 119.914 -0.142 0.000 2.368 131 V HA 0.082 4.203 4.120 0.001 0.000 0.266 131 V C 0.754 176.796 176.094 -0.085 0.000 1.045 131 V CA -1.064 61.181 62.300 -0.092 0.000 0.899 131 V CB 0.225 31.992 31.823 -0.094 0.000 1.006 131 V HN 0.477 nan 8.190 nan 0.000 0.470 132 C N 5.413 124.708 119.300 -0.008 0.000 2.563 132 C HA 0.069 4.530 4.460 0.001 0.000 0.411 132 C C 2.209 177.261 174.990 0.103 0.000 1.386 132 C CA 0.785 59.860 59.018 0.095 0.000 1.703 132 C CB 0.185 28.052 27.740 0.211 0.000 2.596 132 C HN 1.084 nan 8.230 nan 0.000 0.605 133 T N 1.628 116.290 114.554 0.179 0.000 3.113 133 T HA -0.049 4.302 4.350 0.001 0.000 0.256 133 T C 1.513 176.307 174.700 0.157 0.000 1.131 133 T CA 1.384 63.562 62.100 0.130 0.000 1.074 133 T CB -0.445 68.510 68.868 0.145 0.000 0.944 133 T HN 0.936 nan 8.240 nan 0.000 0.516 134 H N 1.229 120.359 119.070 0.100 0.000 2.266 134 H HA 0.245 4.804 4.556 0.004 0.000 0.309 134 H C 1.010 176.363 175.328 0.043 0.000 1.054 134 H CA 0.962 57.043 56.048 0.055 0.000 1.328 134 H CB -0.005 29.792 29.762 0.059 0.000 1.407 134 H HN 0.323 nan 8.280 nan 0.000 0.508 135 L N -0.021 121.102 121.223 -0.167 0.000 3.267 135 L HA 0.253 4.593 4.340 0.001 0.000 0.289 135 L C 0.966 177.827 176.870 -0.016 0.000 1.260 135 L CA 0.442 55.176 54.840 -0.178 0.000 1.034 135 L CB 1.548 43.445 42.059 -0.271 0.000 1.413 135 L HN 0.756 nan 8.230 nan 0.000 0.594 136 G N -0.493 108.325 108.800 0.030 0.000 2.176 136 G HA2 -0.269 3.692 3.960 0.001 0.000 0.253 136 G HA3 -0.269 3.692 3.960 0.001 0.000 0.253 136 G C 0.457 175.382 174.900 0.042 0.000 0.979 136 G CA 0.013 45.128 45.100 0.024 0.000 0.641 136 G HN 0.333 nan 8.290 nan 0.000 0.530 137 c N 1.613 120.256 118.600 0.072 0.000 2.702 137 c HA 0.389 4.960 4.570 0.001 0.000 0.411 137 c C 1.364 175.492 174.090 0.064 0.000 1.286 137 c CA -0.618 55.752 56.329 0.069 0.000 1.979 137 c CB -0.270 42.288 42.510 0.081 0.000 2.728 137 c HN 0.404 nan 8.230 nan 0.000 0.652 138 I N 3.230 123.836 120.570 0.060 0.000 2.533 138 I HA 0.064 4.234 4.170 0.001 0.000 0.284 138 I C 0.417 176.581 176.117 0.078 0.000 1.109 138 I CA 0.100 61.433 61.300 0.055 0.000 1.412 138 I CB 0.237 38.277 38.000 0.066 0.000 1.396 138 I HN 0.330 nan 8.210 nan 0.000 0.543 139 V N 7.275 127.218 119.914 0.048 0.000 2.302 139 V HA 0.041 4.162 4.120 0.001 0.000 0.244 139 V C 1.301 177.501 176.094 0.178 0.000 1.160 139 V CA 0.257 62.610 62.300 0.087 0.000 1.127 139 V CB -0.369 31.434 31.823 -0.033 0.000 1.253 139 V HN 0.961 nan 8.190 nan 0.000 0.496 140 S N 2.513 118.376 115.700 0.273 0.000 2.559 140 S HA 0.275 4.746 4.470 0.001 0.000 0.226 140 S C 0.430 175.273 174.600 0.405 0.000 1.000 140 S CA -0.437 57.978 58.200 0.359 0.000 0.948 140 S CB 0.238 63.557 63.200 0.198 0.000 0.870 140 S HN 0.679 nan 8.310 nan 0.000 0.497 141 Q N 0.519 120.561 119.800 0.404 0.000 2.301 141 Q HA 0.403 4.744 4.340 0.001 0.000 0.267 141 Q C -1.549 174.666 176.000 0.359 0.000 1.035 141 Q CA -0.761 55.197 55.803 0.257 0.000 0.856 141 Q CB 1.753 30.592 28.738 0.168 0.000 1.337 141 Q HN 0.607 nan 8.270 nan 0.000 0.450 142 W N 3.039 124.295 121.300 -0.074 0.000 2.478 142 W HA 0.478 5.138 4.660 0.000 0.000 0.318 142 W C -1.548 174.980 176.519 0.015 0.000 1.062 142 W CA -0.752 56.564 57.345 -0.049 0.000 1.210 142 W CB 1.188 30.485 29.460 -0.272 0.000 1.325 142 W HN 0.352 nan 8.180 nan 0.000 0.496 143 V N 7.944 127.649 119.914 -0.349 0.000 2.334 143 V HA 0.142 4.263 4.120 0.001 0.000 0.267 143 V C 1.125 176.747 176.094 -0.787 0.000 1.040 143 V CA 0.217 62.285 62.300 -0.387 0.000 0.866 143 V CB 0.221 31.902 31.823 -0.237 0.000 1.019 143 V HN 0.810 nan 8.190 nan 0.000 0.468 144 A N 4.474 127.007 122.820 -0.479 0.000 1.865 144 A HA -0.188 4.133 4.320 0.001 0.000 0.217 144 A C 1.980 179.442 177.584 -0.204 0.000 1.191 144 A CA 1.974 53.844 52.037 -0.278 0.000 0.623 144 A CB -0.386 18.646 19.000 0.053 0.000 0.826 144 A HN 0.903 nan 8.150 nan 0.000 0.444 145 D N -0.174 120.142 120.400 -0.140 0.000 2.178 145 D HA -0.166 4.475 4.640 0.001 0.000 0.201 145 D C 1.232 177.470 176.300 -0.102 0.000 0.980 145 D CA 1.432 55.381 54.000 -0.085 0.000 0.842 145 D CB -0.529 40.241 40.800 -0.050 0.000 0.948 145 D HN 0.525 nan 8.370 nan 0.000 0.472 146 E N 0.375 120.472 120.200 -0.171 0.000 2.474 146 E HA -0.017 4.334 4.350 0.001 0.000 0.194 146 E C -0.028 176.464 176.600 -0.181 0.000 1.041 146 E CA -0.013 56.304 56.400 -0.138 0.000 0.874 146 E CB -0.032 29.596 29.700 -0.120 0.000 0.914 146 E HN 0.503 nan 8.360 nan 0.000 0.498 147 E N 0.327 120.276 120.200 -0.417 0.000 2.228 147 E HA -0.200 4.151 4.350 0.001 0.000 0.213 147 E C -0.366 175.983 176.600 -0.418 0.000 1.282 147 E CA 0.384 56.389 56.400 -0.659 0.000 0.707 147 E CB -1.439 28.304 29.700 0.072 0.000 1.150 147 E HN 0.259 nan 8.360 nan 0.000 0.362 148 A N 0.304 122.793 122.820 -0.553 0.000 2.384 148 A HA 0.848 5.169 4.320 0.001 0.000 0.312 148 A C -0.246 177.354 177.584 0.027 0.000 1.113 148 A CA -0.035 51.921 52.037 -0.135 0.000 0.779 148 A CB 1.692 20.635 19.000 -0.096 0.000 1.307 148 A HN 0.445 nan 8.150 nan 0.000 0.436 149 A N 0.548 123.502 122.820 0.223 0.000 2.301 149 A HA 0.604 4.924 4.320 0.001 0.000 0.298 149 A C -0.692 177.083 177.584 0.318 0.000 1.185 149 A CA -0.293 51.976 52.037 0.388 0.000 0.830 149 A CB 0.243 19.330 19.000 0.145 0.000 1.112 149 A HN 1.517 nan 8.150 nan 0.000 0.508 150 L N 3.435 124.852 121.223 0.324 0.000 2.322 150 L HA 0.590 4.931 4.340 0.001 0.000 0.281 150 L C -0.407 176.600 176.870 0.229 0.000 1.014 150 L CA -0.430 54.539 54.840 0.215 0.000 0.815 150 L CB 1.320 43.462 42.059 0.138 0.000 1.247 150 L HN 0.736 nan 8.230 nan 0.000 0.421 151 C N 8.007 127.428 119.300 0.202 0.000 2.325 151 C HA 0.549 5.010 4.460 0.001 0.000 0.347 151 C C -1.035 174.018 174.990 0.104 0.000 1.263 151 C CA -1.429 57.695 59.018 0.176 0.000 1.806 151 C CB 0.601 28.474 27.740 0.221 0.000 2.405 151 C HN 0.847 nan 8.230 nan 0.000 0.537 152 P HA 0.003 nan 4.420 nan 0.000 0.226 152 P C 1.442 178.722 177.300 -0.034 0.000 1.153 152 P CA 1.137 64.255 63.100 0.031 0.000 0.777 152 P CB -0.082 31.639 31.700 0.035 0.000 0.794 153 c N -1.023 117.537 118.600 -0.067 0.000 2.489 153 c HA -0.049 4.521 4.570 0.001 0.000 0.279 153 c C 1.854 175.624 174.090 -0.532 0.000 1.266 153 c CA 1.121 57.275 56.329 -0.291 0.000 1.707 153 c CB -1.909 40.456 42.510 -0.242 0.000 2.059 153 c HN 0.380 nan 8.230 nan 0.000 0.481 154 H N -1.788 117.329 119.070 0.078 0.000 3.007 154 H HA 0.369 4.925 4.556 -0.000 0.000 0.251 154 H C 1.258 176.572 175.328 -0.022 0.000 1.188 154 H CA 0.626 56.691 56.048 0.029 0.000 1.017 154 H CB -0.014 29.762 29.762 0.023 0.000 1.805 154 H HN 0.390 nan 8.280 nan 0.000 0.659 155 G N 0.693 109.527 108.800 0.057 0.000 2.141 155 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 155 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 155 G C 0.796 175.681 174.900 -0.025 0.000 0.982 155 G CA -0.127 44.982 45.100 0.015 0.000 0.662 155 G HN 0.740 nan 8.290 nan 0.000 0.527 156 G N -0.644 108.144 108.800 -0.020 0.000 2.305 156 G HA2 0.519 4.480 3.960 0.001 0.000 0.243 156 G HA3 0.519 4.480 3.960 0.001 0.000 0.243 156 G C -0.035 174.769 174.900 -0.161 0.000 1.288 156 G CA 0.653 45.666 45.100 -0.144 0.000 0.901 156 G HN 1.123 nan 8.290 nan 0.000 0.516 157 V N 3.381 123.111 119.914 -0.307 0.000 2.588 157 V HA 0.396 4.517 4.120 0.001 0.000 0.304 157 V C -1.083 174.818 176.094 -0.322 0.000 1.042 157 V CA -0.789 61.404 62.300 -0.179 0.000 0.877 157 V CB 1.566 33.329 31.823 -0.100 0.000 0.996 157 V HN 0.683 nan 8.190 nan 0.000 0.425 158 Y N 1.547 121.815 120.300 -0.054 0.000 2.328 158 Y HA 0.403 4.953 4.550 0.001 0.000 0.336 158 Y C 0.212 176.046 175.900 -0.109 0.000 0.960 158 Y CA -0.828 57.214 58.100 -0.096 0.000 1.134 158 Y CB 1.463 39.828 38.460 -0.158 0.000 1.166 158 Y HN 0.579 nan 8.280 nan 0.000 0.464 159 D N 4.341 124.763 120.400 0.038 0.000 2.383 159 D HA 0.089 4.730 4.640 0.001 0.000 0.245 159 D C 0.810 177.085 176.300 -0.042 0.000 1.263 159 D CA 0.443 54.456 54.000 0.020 0.000 0.936 159 D CB 0.588 41.430 40.800 0.070 0.000 1.053 159 D HN 0.644 nan 8.370 nan 0.000 0.507 160 L N 3.505 124.682 121.223 -0.077 0.000 2.093 160 L HA -0.143 4.197 4.340 0.001 0.000 0.208 160 L C 2.443 179.150 176.870 -0.272 0.000 1.085 160 L CA 0.874 55.596 54.840 -0.197 0.000 0.755 160 L CB -0.401 41.715 42.059 0.094 0.000 0.904 160 L HN 0.411 nan 8.230 nan 0.000 0.435 161 R N -0.115 120.069 120.500 -0.528 0.000 2.235 161 R HA -0.120 4.221 4.340 0.001 0.000 0.213 161 R C 0.459 176.507 176.300 -0.420 0.000 1.059 161 R CA 1.176 56.862 56.100 -0.690 0.000 0.997 161 R CB -0.399 29.432 30.300 -0.781 0.000 0.884 161 R HN 0.425 nan 8.270 nan 0.000 0.462 162 H N -0.373 118.645 119.070 -0.086 0.000 2.505 162 H HA 0.301 4.858 4.556 0.001 0.000 0.260 162 H C 0.198 175.542 175.328 0.025 0.000 1.232 162 H CA -0.026 56.010 56.048 -0.021 0.000 0.991 162 H CB 1.238 30.986 29.762 -0.022 0.000 1.729 162 H HN 0.513 nan 8.280 nan 0.000 0.561 163 G N 0.746 109.652 108.800 0.177 0.000 2.153 163 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 163 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 163 G C 0.876 175.882 174.900 0.177 0.000 0.994 163 G CA 0.140 45.390 45.100 0.250 0.000 0.698 163 G HN 1.106 nan 8.290 nan 0.000 0.521 164 A N -1.694 121.110 122.820 -0.027 0.000 2.969 164 A HA -0.183 4.138 4.320 0.001 0.000 0.252 164 A C 0.821 178.465 177.584 0.100 0.000 1.377 164 A CA 2.338 54.297 52.037 -0.132 0.000 0.859 164 A CB -1.940 16.803 19.000 -0.429 0.000 1.077 164 A HN 2.215 nan 8.150 nan 0.000 0.671 165 Q N -0.072 119.774 119.800 0.076 0.000 2.348 165 Q HA 0.229 4.570 4.340 0.001 0.000 0.331 165 Q C 0.116 176.107 176.000 -0.014 0.000 1.099 165 Q CA 0.820 56.651 55.803 0.046 0.000 1.021 165 Q CB 0.384 29.143 28.738 0.035 0.000 1.166 165 Q HN 0.760 nan 8.270 nan 0.000 0.393 166 V N 7.422 127.292 119.914 -0.073 0.000 2.427 166 V HA 0.029 4.150 4.120 0.001 0.000 0.268 166 V C 0.922 176.922 176.094 -0.156 0.000 1.046 166 V CA 0.361 62.533 62.300 -0.213 0.000 0.970 166 V CB 0.246 31.934 31.823 -0.224 0.000 1.001 166 V HN 0.806 nan 8.190 nan 0.000 0.476 167 I N 1.857 122.329 120.570 -0.164 0.000 4.154 167 I HA 0.790 4.961 4.170 0.001 0.000 0.334 167 I C 0.581 176.630 176.117 -0.114 0.000 1.371 167 I CA 0.038 61.272 61.300 -0.108 0.000 1.110 167 I CB 0.494 38.453 38.000 -0.069 0.000 1.085 167 I HN 0.516 nan 8.210 nan 0.000 0.398 168 A N 0.645 123.371 122.820 -0.155 0.000 2.604 168 A HA 0.757 5.078 4.320 0.001 0.000 0.295 168 A C 0.089 177.572 177.584 -0.168 0.000 1.067 168 A CA -0.144 51.813 52.037 -0.133 0.000 0.683 168 A CB 0.487 19.428 19.000 -0.099 0.000 1.281 168 A HN 1.008 nan 8.150 nan 0.000 0.407 169 G N 0.645 109.363 108.800 -0.137 0.000 2.750 169 G HA2 -0.030 3.931 3.960 0.001 0.000 0.228 169 G HA3 -0.030 3.931 3.960 0.001 0.000 0.228 169 G C -1.849 172.925 174.900 -0.211 0.000 1.367 169 G CA 0.102 45.109 45.100 -0.155 0.000 0.871 169 G HN 1.119 nan 8.290 nan 0.000 0.560 170 P HA 0.261 nan 4.420 nan 0.000 0.261 170 P C -2.331 174.790 177.300 -0.298 0.000 1.352 170 P CA -0.459 62.413 63.100 -0.380 0.000 0.891 170 P CB 0.066 31.362 31.700 -0.673 0.000 1.383 171 P HA 0.053 nan 4.420 nan 0.000 0.264 171 P C -1.649 175.642 177.300 -0.014 0.000 1.193 171 P CA -0.857 62.234 63.100 -0.015 0.000 0.763 171 P CB -0.226 31.425 31.700 -0.082 0.000 0.810 172 P HA -0.021 nan 4.420 nan 0.000 0.236 172 P C -0.101 177.220 177.300 0.036 0.000 1.177 172 P CA 0.990 64.109 63.100 0.031 0.000 0.773 172 P CB 0.541 32.270 31.700 0.049 0.000 0.878 173 R N -2.102 118.442 120.500 0.073 0.000 2.690 173 R HA 0.530 4.871 4.340 0.001 0.000 0.269 173 R C -3.452 172.952 176.300 0.174 0.000 1.037 173 R CA -2.188 53.963 56.100 0.086 0.000 0.877 173 R CB -0.222 30.118 30.300 0.067 0.000 1.255 173 R HN -0.329 nan 8.270 nan 0.000 0.467 174 P HA -0.043 nan 4.420 nan 0.000 0.265 174 P C 0.134 177.524 177.300 0.150 0.000 1.187 174 P CA -0.365 62.876 63.100 0.235 0.000 0.766 174 P CB 0.425 32.217 31.700 0.154 0.000 0.820 175 V N 1.560 121.465 119.914 -0.015 0.000 2.763 175 V HA 0.261 4.382 4.120 0.001 0.000 0.306 175 V C -1.936 174.195 176.094 0.062 0.000 1.059 175 V CA -1.478 60.730 62.300 -0.153 0.000 1.138 175 V CB -0.368 31.178 31.823 -0.463 0.000 0.940 175 V HN 0.477 nan 8.190 nan 0.000 0.489 176 P HA 0.251 nan 4.420 nan 0.000 0.281 176 P C -0.907 176.540 177.300 0.246 0.000 1.249 176 P CA -0.493 62.697 63.100 0.151 0.000 0.810 176 P CB 1.080 32.828 31.700 0.081 0.000 1.008 177 Q N 1.148 120.992 119.800 0.073 0.000 2.293 177 Q HA 0.356 4.696 4.340 0.001 0.000 0.251 177 Q C -1.109 174.775 176.000 -0.194 0.000 0.930 177 Q CA -0.669 54.944 55.803 -0.317 0.000 0.893 177 Q CB 0.631 29.055 28.738 -0.522 0.000 1.215 177 Q HN 0.352 nan 8.270 nan 0.000 0.425 178 L N 6.302 127.359 121.223 -0.277 0.000 2.287 178 L HA 0.510 4.851 4.340 0.001 0.000 0.287 178 L C -2.466 174.236 176.870 -0.279 0.000 1.022 178 L CA -2.032 52.607 54.840 -0.335 0.000 0.814 178 L CB 1.522 43.304 42.059 -0.462 0.000 1.217 178 L HN 0.546 nan 8.230 nan 0.000 0.420 179 P HA 0.063 nan 4.420 nan 0.000 0.262 179 P C -1.138 176.097 177.300 -0.108 0.000 1.199 179 P CA 0.096 63.135 63.100 -0.102 0.000 0.763 179 P CB 0.513 32.183 31.700 -0.051 0.000 0.790 180 V N 2.235 122.105 119.914 -0.073 0.000 2.769 180 V HA 0.844 4.965 4.120 0.001 0.000 0.312 180 V C -0.188 175.879 176.094 -0.045 0.000 1.058 180 V CA -0.994 61.263 62.300 -0.071 0.000 0.952 180 V CB 2.266 34.046 31.823 -0.071 0.000 1.019 180 V HN 0.578 nan 8.190 nan 0.000 0.445 181 R N 1.464 121.937 120.500 -0.045 0.000 2.774 181 R HA 0.850 5.191 4.340 0.001 0.000 0.272 181 R C -1.867 174.414 176.300 -0.032 0.000 1.000 181 R CA -0.926 55.154 56.100 -0.033 0.000 0.906 181 R CB 2.010 32.292 30.300 -0.030 0.000 1.227 181 R HN 0.490 nan 8.270 nan 0.000 0.468 182 V N 1.165 121.065 119.914 -0.024 0.000 2.432 182 V HA 0.328 4.449 4.120 0.001 0.000 0.275 182 V C -0.007 176.075 176.094 -0.019 0.000 1.043 182 V CA -0.296 61.992 62.300 -0.021 0.000 0.925 182 V CB 1.171 32.986 31.823 -0.014 0.000 0.985 182 V HN 0.676 nan 8.190 nan 0.000 0.466 183 E N 3.115 123.303 120.200 -0.020 0.000 2.224 183 E HA 0.233 4.584 4.350 0.001 0.000 0.265 183 E C -0.845 175.748 176.600 -0.012 0.000 0.878 183 E CA -0.437 55.954 56.400 -0.015 0.000 0.759 183 E CB 1.464 31.154 29.700 -0.017 0.000 1.164 183 E HN 0.832 nan 8.360 nan 0.000 0.414 184 D N 3.111 123.506 120.400 -0.008 0.000 2.686 184 D HA -0.238 4.403 4.640 0.001 0.000 0.235 184 D C 0.799 177.097 176.300 -0.004 0.000 1.160 184 D CA 1.312 55.309 54.000 -0.005 0.000 0.645 184 D CB -1.060 39.738 40.800 -0.004 0.000 1.039 184 D HN 0.986 nan 8.370 nan 0.000 0.423 185 G N -2.149 106.648 108.800 -0.005 0.000 2.205 185 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 185 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 185 G C 0.359 175.255 174.900 -0.006 0.000 0.980 185 G CA 0.327 45.425 45.100 -0.002 0.000 0.632 185 G HN 0.562 nan 8.290 nan 0.000 0.533 186 V N 2.333 122.240 119.914 -0.013 0.000 2.483 186 V HA 0.593 4.714 4.120 0.001 0.000 0.295 186 V C 0.659 176.732 176.094 -0.036 0.000 1.035 186 V CA -1.194 61.092 62.300 -0.023 0.000 0.896 186 V CB 1.802 33.613 31.823 -0.019 0.000 0.986 186 V HN 0.213 nan 8.190 nan 0.000 0.447 187 L N 4.833 126.023 121.223 -0.055 0.000 2.410 187 L HA 0.414 4.755 4.340 0.001 0.000 0.273 187 L C -0.022 176.808 176.870 -0.066 0.000 1.152 187 L CA 0.628 55.430 54.840 -0.063 0.000 0.855 187 L CB 1.108 43.117 42.059 -0.084 0.000 1.129 187 L HN 0.394 nan 8.230 nan 0.000 0.463 188 V N 2.566 122.443 119.914 -0.061 0.000 2.876 188 V HA 0.610 4.731 4.120 0.001 0.000 0.312 188 V C 0.163 176.211 176.094 -0.077 0.000 1.085 188 V CA -1.110 61.154 62.300 -0.061 0.000 0.945 188 V CB 2.138 33.934 31.823 -0.046 0.000 1.017 188 V HN 0.900 nan 8.190 nan 0.000 0.428 189 A N 2.862 125.628 122.820 -0.091 0.000 2.451 189 A HA 0.616 4.937 4.320 0.001 0.000 0.266 189 A C 0.946 178.468 177.584 -0.102 0.000 1.119 189 A CA 0.507 52.468 52.037 -0.126 0.000 0.786 189 A CB 0.598 19.505 19.000 -0.155 0.000 1.061 189 A HN 1.430 nan 8.150 nan 0.000 0.503 190 A N 2.413 125.172 122.820 -0.101 0.000 2.348 190 A HA 0.580 4.901 4.320 0.001 0.000 0.224 190 A C 0.984 178.530 177.584 -0.064 0.000 1.227 190 A CA 0.886 52.883 52.037 -0.067 0.000 0.885 190 A CB -0.159 18.814 19.000 -0.046 0.000 0.933 190 A HN 1.921 nan 8.150 nan 0.000 0.506 191 G N -1.096 107.643 108.800 -0.103 0.000 2.488 191 G HA2 0.457 4.418 3.960 0.001 0.000 0.301 191 G HA3 0.457 4.418 3.960 0.001 0.000 0.301 191 G C -1.472 173.333 174.900 -0.159 0.000 1.339 191 G CA -0.678 44.364 45.100 -0.097 0.000 0.803 191 G HN -0.020 nan 8.290 nan 0.000 0.482 192 E N -0.342 119.785 120.200 -0.122 0.000 2.371 192 E HA 0.350 4.700 4.350 0.001 0.000 0.257 192 E C -0.241 176.258 176.600 -0.169 0.000 1.134 192 E CA -0.292 56.034 56.400 -0.124 0.000 0.919 192 E CB 0.635 30.323 29.700 -0.020 0.000 1.025 192 E HN 0.266 nan 8.360 nan 0.000 0.438 193 F N 0.322 120.234 119.950 -0.064 0.000 2.629 193 F HA -0.088 4.440 4.527 0.003 0.000 0.369 193 F C 1.428 177.173 175.800 -0.092 0.000 1.125 193 F CA 0.287 58.237 58.000 -0.082 0.000 1.330 193 F CB 0.026 38.991 39.000 -0.058 0.000 1.071 193 F HN 0.202 nan 8.300 nan 0.000 0.595 194 L N 3.333 124.591 121.223 0.059 0.000 2.998 194 L HA 0.432 4.773 4.340 0.001 0.000 0.234 194 L C 0.569 177.455 176.870 0.025 0.000 1.350 194 L CA -0.131 54.695 54.840 -0.024 0.000 1.202 194 L CB -1.153 40.806 42.059 -0.167 0.000 1.583 194 L HN 0.813 nan 8.230 nan 0.000 0.456 195 G N -0.485 108.355 108.800 0.065 0.000 2.358 195 G HA2 0.196 4.156 3.960 0.001 0.000 0.303 195 G HA3 0.196 4.156 3.960 0.001 0.000 0.303 195 G C -3.269 171.639 174.900 0.013 0.000 1.537 195 G CA -0.959 44.163 45.100 0.036 0.000 0.928 195 G HN -0.175 nan 8.290 nan 0.000 0.656 196 P HA 0.394 nan 4.420 nan 0.000 0.268 196 P C -0.078 177.144 177.300 -0.131 0.000 1.205 196 P CA -0.334 62.732 63.100 -0.057 0.000 0.771 196 P CB 1.205 32.886 31.700 -0.032 0.000 0.858 197 V N 3.305 123.092 119.914 -0.213 0.000 2.439 197 V HA 0.617 4.738 4.120 0.001 0.000 0.282 197 V C 0.985 176.972 176.094 -0.178 0.000 1.039 197 V CA 1.020 63.130 62.300 -0.316 0.000 0.913 197 V CB 0.231 31.737 31.823 -0.530 0.000 0.983 197 V HN 1.058 nan 8.190 nan 0.000 0.460 198 G N 4.285 112.998 108.800 -0.146 0.000 2.499 198 G HA2 -0.155 3.806 3.960 0.001 0.000 0.232 198 G HA3 -0.155 3.806 3.960 0.001 0.000 0.232 198 G C -0.394 174.480 174.900 -0.042 0.000 1.251 198 G CA -0.411 44.638 45.100 -0.086 0.000 0.917 198 G HN 0.955 nan 8.290 nan 0.000 0.580 199 V N 1.916 121.812 119.914 -0.031 0.000 2.427 199 V HA 0.436 4.557 4.120 0.001 0.000 0.268 199 V C 0.777 176.857 176.094 -0.023 0.000 1.046 199 V CA 0.641 62.928 62.300 -0.020 0.000 0.970 199 V CB 1.189 32.993 31.823 -0.031 0.000 1.001 199 V HN 0.703 nan 8.190 nan 0.000 0.476 200 Q N 4.006 123.798 119.800 -0.014 0.000 2.368 200 Q HA 0.596 4.937 4.340 0.001 0.000 0.256 200 Q C 0.317 176.311 176.000 -0.010 0.000 0.980 200 Q CA -0.515 55.279 55.803 -0.015 0.000 0.887 200 Q CB 1.434 30.166 28.738 -0.011 0.000 1.221 200 Q HN 0.914 nan 8.270 nan 0.000 0.458 201 A N 0.000 122.812 122.820 -0.013 0.000 2.254 201 A HA 0.000 4.321 4.320 0.001 0.000 0.244 201 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 201 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486