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 3f8l_1_B DATA FIRST_RESID 75 DATA SEQUENCE AIRQPLGMGS YTEAAKAQGL SAGRILVAWS DLTADEVLAG VLGVDVGAPV DATA SEQUENCE LQLERVLTTD GVRVGLETTK LPAQRYPGLR ETFDHEASLY AEIRSRGIAF DATA SEQUENCE TRTVDTIDTA LPDAREAALL GADARTPMFL LNRVSYDQDD VAIEQRRSLY DATA SEQUENCE RGDRMTFTAV MHAXXXAIVS 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 75 A HA 0.000 nan 4.320 nan 0.000 0.244 75 A C 0.000 177.533 177.584 -0.085 0.000 1.274 75 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 75 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 76 I N 1.198 121.697 120.570 -0.120 0.000 2.441 76 I HA 0.463 4.633 4.170 0.000 0.000 0.287 76 I C 0.315 176.285 176.117 -0.245 0.000 1.049 76 I CA 0.235 61.433 61.300 -0.170 0.000 1.381 76 I CB 0.178 38.057 38.000 -0.202 0.000 1.409 76 I HN 0.497 nan 8.210 nan 0.000 0.523 77 R N 4.110 124.478 120.500 -0.220 0.000 2.310 77 R HA 0.408 4.748 4.340 0.000 0.000 0.324 77 R C -0.585 175.548 176.300 -0.279 0.000 0.955 77 R CA -0.671 55.275 56.100 -0.255 0.000 0.830 77 R CB 1.452 31.659 30.300 -0.154 0.000 1.154 77 R HN 0.441 nan 8.270 nan 0.000 0.458 78 Q N 4.319 123.861 119.800 -0.431 0.000 2.341 78 Q HA 0.381 4.721 4.340 0.000 0.000 0.268 78 Q C -2.605 173.259 176.000 -0.226 0.000 1.013 78 Q CA -2.522 53.047 55.803 -0.390 0.000 0.798 78 Q CB 1.747 30.069 28.738 -0.694 0.000 1.253 78 Q HN 0.213 nan 8.270 nan 0.000 0.457 79 P HA 0.015 nan 4.420 nan 0.000 0.268 79 P C -0.590 176.748 177.300 0.063 0.000 1.205 79 P CA 0.120 63.221 63.100 0.002 0.000 0.771 79 P CB 0.504 32.224 31.700 0.033 0.000 0.858 80 L N 2.483 123.753 121.223 0.078 0.000 2.453 80 L HA 0.481 4.821 4.340 0.000 0.000 0.272 80 L C 1.270 178.265 176.870 0.208 0.000 1.182 80 L CA 0.758 55.677 54.840 0.132 0.000 0.858 80 L CB -0.155 41.924 42.059 0.034 0.000 1.120 80 L HN 0.572 nan 8.230 nan 0.000 0.474 81 G N 2.256 111.238 108.800 0.303 0.000 2.550 81 G HA2 0.341 4.301 3.960 0.000 0.000 0.293 81 G HA3 0.341 4.301 3.960 0.000 0.000 0.293 81 G C -0.095 174.835 174.900 0.050 0.000 1.402 81 G CA -0.673 44.520 45.100 0.155 0.000 0.784 81 G HN 0.467 nan 8.290 nan 0.000 0.482 82 M N 0.197 119.809 119.600 0.020 0.000 2.388 82 M HA 0.178 4.658 4.480 0.000 0.000 0.265 82 M C 1.609 177.870 176.300 -0.065 0.000 1.088 82 M CA 0.961 56.257 55.300 -0.007 0.000 1.134 82 M CB 0.059 32.675 32.600 0.026 0.000 1.384 82 M HN 0.522 nan 8.290 nan 0.000 0.447 83 G N 0.362 109.114 108.800 -0.079 0.000 2.539 83 G HA2 0.199 4.159 3.960 0.000 0.000 0.258 83 G HA3 0.199 4.159 3.960 0.000 0.000 0.258 83 G C -0.257 174.461 174.900 -0.303 0.000 1.202 83 G CA -0.520 44.517 45.100 -0.106 0.000 0.851 83 G HN 0.255 nan 8.290 nan 0.000 0.556 84 S N 0.001 115.465 115.700 -0.393 0.000 2.575 84 S HA -0.055 4.415 4.470 0.000 0.000 0.295 84 S C 1.096 175.519 174.600 -0.295 0.000 1.267 84 S CA -0.243 57.606 58.200 -0.584 0.000 1.074 84 S CB -0.013 62.877 63.200 -0.517 0.000 0.829 84 S HN 0.419 nan 8.310 nan 0.000 0.497 85 Y N 3.605 123.841 120.300 -0.106 0.000 2.293 85 Y HA -0.034 4.516 4.550 0.000 0.000 0.291 85 Y C 2.820 178.703 175.900 -0.028 0.000 1.137 85 Y CA 1.312 59.395 58.100 -0.029 0.000 1.202 85 Y CB -1.495 36.988 38.460 0.039 0.000 0.990 85 Y HN 0.671 nan 8.280 nan 0.000 0.537 86 T N -0.135 114.468 114.554 0.082 0.000 2.746 86 T HA -0.155 4.195 4.350 0.000 0.000 0.267 86 T C 1.716 176.424 174.700 0.014 0.000 1.039 86 T CA 1.584 63.708 62.100 0.041 0.000 1.142 86 T CB -0.097 68.772 68.868 0.002 0.000 0.866 86 T HN 0.314 nan 8.240 nan 0.000 0.444 87 E N 1.127 121.315 120.200 -0.020 0.000 2.106 87 E HA 0.012 4.362 4.350 0.000 0.000 0.192 87 E C 2.611 179.218 176.600 0.012 0.000 0.984 87 E CA 0.959 57.353 56.400 -0.011 0.000 0.806 87 E CB -0.470 29.213 29.700 -0.028 0.000 0.750 87 E HN 0.498 nan 8.360 nan 0.000 0.458 88 A N 1.950 124.791 122.820 0.035 0.000 1.873 88 A HA -0.188 4.132 4.320 0.000 0.000 0.218 88 A C 2.497 180.099 177.584 0.030 0.000 1.193 88 A CA 2.437 54.507 52.037 0.055 0.000 0.629 88 A CB -0.813 18.263 19.000 0.128 0.000 0.826 88 A HN 0.282 nan 8.150 nan 0.000 0.447 89 A N -0.354 122.484 122.820 0.030 0.000 1.917 89 A HA -0.253 4.067 4.320 0.000 0.000 0.219 89 A C 2.117 179.702 177.584 0.001 0.000 1.182 89 A CA 2.230 54.269 52.037 0.003 0.000 0.633 89 A CB -0.502 18.501 19.000 0.006 0.000 0.819 89 A HN 0.588 nan 8.150 nan 0.000 0.448 90 K N -0.465 119.939 120.400 0.007 0.000 2.025 90 K HA 0.032 4.352 4.320 0.000 0.000 0.207 90 K C 2.297 178.898 176.600 0.003 0.000 1.049 90 K CA 1.081 57.370 56.287 0.003 0.000 0.933 90 K CB -0.373 32.130 32.500 0.004 0.000 0.714 90 K HN 0.429 nan 8.250 nan 0.000 0.438 91 A N 1.434 124.258 122.820 0.007 0.000 1.986 91 A HA -0.245 4.075 4.320 0.000 0.000 0.220 91 A C 1.743 179.329 177.584 0.002 0.000 1.171 91 A CA 1.484 53.526 52.037 0.007 0.000 0.640 91 A CB -0.449 18.558 19.000 0.012 0.000 0.811 91 A HN 0.358 nan 8.150 nan 0.000 0.451 92 Q N -1.501 118.298 119.800 -0.002 0.000 2.373 92 Q HA 0.254 4.594 4.340 0.000 0.000 0.206 92 Q C 1.073 177.067 176.000 -0.010 0.000 0.942 92 Q CA 0.303 56.100 55.803 -0.009 0.000 0.953 92 Q CB -0.094 28.632 28.738 -0.019 0.000 1.022 92 Q HN 0.898 nan 8.270 nan 0.000 0.502 93 G N 0.795 109.591 108.800 -0.006 0.000 2.148 93 G HA2 -0.280 3.681 3.960 0.000 0.000 0.254 93 G HA3 -0.280 3.681 3.960 0.000 0.000 0.254 93 G C 0.023 174.918 174.900 -0.009 0.000 0.981 93 G CA -0.032 45.064 45.100 -0.007 0.000 0.670 93 G HN 0.268 nan 8.290 nan 0.000 0.528 94 L N 1.288 122.505 121.223 -0.011 0.000 2.379 94 L HA 0.613 4.953 4.340 0.000 0.000 0.269 94 L C 1.377 178.243 176.870 -0.007 0.000 1.084 94 L CA -0.261 54.572 54.840 -0.012 0.000 0.802 94 L CB 1.492 43.540 42.059 -0.018 0.000 1.175 94 L HN 0.372 nan 8.230 nan 0.000 0.448 95 S N 1.254 116.950 115.700 -0.007 0.000 2.564 95 S HA 0.730 5.200 4.470 0.000 0.000 0.278 95 S C -0.323 174.276 174.600 -0.001 0.000 1.333 95 S CA -0.354 57.844 58.200 -0.004 0.000 1.048 95 S CB 1.291 64.488 63.200 -0.004 0.000 0.900 95 S HN 0.832 nan 8.310 nan 0.000 0.505 96 A N 1.901 124.722 122.820 0.002 0.000 2.605 96 A HA 0.908 5.229 4.320 0.000 0.000 0.294 96 A C -0.131 177.457 177.584 0.005 0.000 1.062 96 A CA -0.352 51.690 52.037 0.008 0.000 0.682 96 A CB 1.167 20.175 19.000 0.014 0.000 1.278 96 A HN 1.807 nan 8.150 nan 0.000 0.410 97 G N -0.038 108.767 108.800 0.008 0.000 2.608 97 G HA2 0.661 4.621 3.960 0.000 0.000 0.291 97 G HA3 0.661 4.621 3.960 0.000 0.000 0.291 97 G C -1.793 173.109 174.900 0.002 0.000 1.425 97 G CA -0.824 44.276 45.100 0.002 0.000 0.787 97 G HN 0.765 nan 8.290 nan 0.000 0.484 98 R N -0.637 119.863 120.500 -0.001 0.000 2.575 98 R HA 0.626 4.967 4.340 0.000 0.000 0.293 98 R C -0.773 175.533 176.300 0.009 0.000 0.983 98 R CA -0.498 55.600 56.100 -0.003 0.000 0.887 98 R CB 2.375 32.674 30.300 -0.001 0.000 1.184 98 R HN 0.409 nan 8.270 nan 0.000 0.445 99 I N 3.593 124.158 120.570 -0.009 0.000 2.362 99 I HA 0.242 4.412 4.170 0.000 0.000 0.289 99 I C -0.554 175.532 176.117 -0.051 0.000 0.994 99 I CA -1.183 60.112 61.300 -0.009 0.000 1.158 99 I CB 1.604 39.593 38.000 -0.017 0.000 1.315 99 I HN 0.361 nan 8.210 nan 0.000 0.451 100 L N 7.781 128.957 121.223 -0.078 0.000 2.410 100 L HA 0.153 4.494 4.340 0.000 0.000 0.273 100 L C 0.411 177.180 176.870 -0.168 0.000 1.152 100 L CA 0.692 55.401 54.840 -0.219 0.000 0.855 100 L CB 1.281 43.017 42.059 -0.539 0.000 1.129 100 L HN 0.495 nan 8.230 nan 0.000 0.463 101 V N 4.406 124.221 119.914 -0.165 0.000 2.521 101 V HA 0.568 4.689 4.120 0.000 0.000 0.239 101 V C 0.642 176.673 176.094 -0.104 0.000 1.053 101 V CA 0.822 63.055 62.300 -0.111 0.000 1.073 101 V CB -0.196 31.572 31.823 -0.092 0.000 0.746 101 V HN 0.977 nan 8.190 nan 0.000 0.476 102 A N -1.908 120.832 122.820 -0.134 0.000 2.590 102 A HA 0.562 4.882 4.320 0.000 0.000 0.296 102 A C -2.197 175.341 177.584 -0.077 0.000 1.050 102 A CA -0.648 51.350 52.037 -0.064 0.000 0.697 102 A CB 0.351 19.351 19.000 -0.001 0.000 1.277 102 A HN 0.193 nan 8.150 nan 0.000 0.411 103 W N 1.169 122.451 121.300 -0.030 0.000 2.381 103 W HA 0.648 5.308 4.660 0.000 0.000 0.329 103 W C 0.426 176.947 176.519 0.002 0.000 1.157 103 W CA 0.341 57.686 57.345 0.000 0.000 1.240 103 W CB 2.069 31.538 29.460 0.015 0.000 1.199 103 W HN 0.688 nan 8.180 nan 0.000 0.579 104 S N 1.444 117.318 115.700 0.290 0.000 2.569 104 S HA 0.318 4.788 4.470 0.000 0.000 0.280 104 S C -1.481 173.214 174.600 0.158 0.000 1.111 104 S CA -1.014 57.286 58.200 0.168 0.000 0.887 104 S CB 1.745 65.006 63.200 0.102 0.000 1.095 104 S HN 0.276 nan 8.310 nan 0.000 0.476 105 D N 2.153 122.613 120.400 0.101 0.000 2.233 105 D HA 0.573 5.213 4.640 0.000 0.000 0.240 105 D C -0.490 175.847 176.300 0.061 0.000 1.074 105 D CA -0.172 53.874 54.000 0.077 0.000 0.838 105 D CB 1.220 42.049 40.800 0.049 0.000 1.124 105 D HN 0.295 nan 8.370 nan 0.000 0.475 106 L N 0.530 121.789 121.223 0.060 0.000 2.257 106 L HA 0.598 4.939 4.340 0.000 0.000 0.257 106 L C 0.445 177.338 176.870 0.038 0.000 1.033 106 L CA -0.988 53.880 54.840 0.047 0.000 0.835 106 L CB 2.072 44.161 42.059 0.049 0.000 1.398 106 L HN 0.304 nan 8.230 nan 0.000 0.429 107 T N -1.955 112.617 114.554 0.031 0.000 2.887 107 T HA 0.727 5.077 4.350 0.000 0.000 0.288 107 T C -0.339 174.375 174.700 0.024 0.000 1.021 107 T CA -0.748 61.367 62.100 0.025 0.000 1.000 107 T CB 1.853 70.732 68.868 0.019 0.000 1.034 107 T HN 0.727 nan 8.240 nan 0.000 0.467 108 A N 3.257 126.091 122.820 0.022 0.000 2.491 108 A HA 0.476 4.796 4.320 0.000 0.000 0.261 108 A C 0.618 178.212 177.584 0.018 0.000 1.101 108 A CA -0.551 51.499 52.037 0.021 0.000 0.772 108 A CB -0.670 18.341 19.000 0.019 0.000 1.043 108 A HN 0.982 nan 8.150 nan 0.000 0.501 109 D N 1.956 122.367 120.400 0.018 0.000 2.414 109 D HA 0.112 4.752 4.640 0.000 0.000 0.259 109 D C 1.030 177.339 176.300 0.015 0.000 1.269 109 D CA 0.155 54.164 54.000 0.016 0.000 1.028 109 D CB 0.078 40.887 40.800 0.015 0.000 1.093 109 D HN 0.319 nan 8.370 nan 0.000 0.545 110 E N -1.247 118.962 120.200 0.014 0.000 2.072 110 E HA -0.098 4.252 4.350 0.000 0.000 0.191 110 E C 2.029 178.639 176.600 0.016 0.000 0.985 110 E CA 1.153 57.562 56.400 0.014 0.000 0.801 110 E CB -0.610 29.098 29.700 0.012 0.000 0.750 110 E HN 0.403 nan 8.360 nan 0.000 0.452 111 V N 0.454 120.379 119.914 0.017 0.000 2.307 111 V HA -0.166 3.954 4.120 0.000 0.000 0.245 111 V C 2.610 178.717 176.094 0.022 0.000 1.045 111 V CA 1.938 64.250 62.300 0.020 0.000 1.024 111 V CB -0.571 31.264 31.823 0.020 0.000 0.651 111 V HN 0.406 nan 8.190 nan 0.000 0.449 112 L N 0.739 121.974 121.223 0.020 0.000 2.093 112 L HA -0.008 4.332 4.340 0.000 0.000 0.208 112 L C 2.416 179.298 176.870 0.020 0.000 1.085 112 L CA 2.170 57.022 54.840 0.021 0.000 0.755 112 L CB -0.867 41.205 42.059 0.021 0.000 0.904 112 L HN 0.216 nan 8.230 nan 0.000 0.435 113 A N -0.437 122.394 122.820 0.019 0.000 1.908 113 A HA -0.100 4.220 4.320 0.000 0.000 0.218 113 A C 2.337 179.933 177.584 0.021 0.000 1.181 113 A CA 1.610 53.657 52.037 0.017 0.000 0.627 113 A CB -1.570 17.439 19.000 0.014 0.000 0.818 113 A HN 0.521 nan 8.150 nan 0.000 0.445 114 G N -0.557 108.257 108.800 0.024 0.000 2.421 114 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 114 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 114 G C 1.530 176.456 174.900 0.043 0.000 1.171 114 G CA 1.226 46.343 45.100 0.030 0.000 0.775 114 G HN 0.313 nan 8.290 nan 0.000 0.543 115 V N 0.967 120.905 119.914 0.040 0.000 2.287 115 V HA -0.137 3.984 4.120 0.000 0.000 0.248 115 V C 2.787 178.904 176.094 0.038 0.000 1.053 115 V CA 1.617 63.945 62.300 0.046 0.000 1.027 115 V CB -0.381 31.459 31.823 0.028 0.000 0.646 115 V HN 0.335 nan 8.190 nan 0.000 0.447 116 L N 0.008 121.242 121.223 0.019 0.000 2.492 116 L HA 0.269 4.609 4.340 0.000 0.000 0.223 116 L C 1.594 178.475 176.870 0.018 0.000 1.132 116 L CA 0.756 55.597 54.840 0.002 0.000 0.850 116 L CB -0.567 41.492 42.059 0.001 0.000 0.966 116 L HN 0.584 nan 8.230 nan 0.000 0.454 117 G N 1.383 110.203 108.800 0.034 0.000 2.246 117 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 117 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 117 G C 0.037 174.943 174.900 0.011 0.000 1.055 117 G CA 0.369 45.488 45.100 0.031 0.000 0.851 117 G HN 0.290 nan 8.290 nan 0.000 0.500 118 V N -3.987 115.931 119.914 0.007 0.000 3.113 118 V HA 0.839 4.959 4.120 0.000 0.000 0.316 118 V C 0.190 176.286 176.094 0.002 0.000 1.125 118 V CA -1.590 60.710 62.300 -0.001 0.000 1.026 118 V CB 1.836 33.656 31.823 -0.004 0.000 1.080 118 V HN 0.052 nan 8.190 nan 0.000 0.444 119 D N 1.427 121.827 120.400 -0.001 0.000 2.472 119 D HA 0.241 4.881 4.640 0.000 0.000 0.237 119 D C 0.293 176.596 176.300 0.005 0.000 1.141 119 D CA 0.205 54.206 54.000 0.001 0.000 0.875 119 D CB 1.251 42.050 40.800 -0.002 0.000 1.192 119 D HN 0.555 nan 8.370 nan 0.000 0.450 120 V N 1.833 121.750 119.914 0.006 0.000 2.694 120 V HA 0.282 4.402 4.120 0.000 0.000 0.306 120 V C 1.751 177.850 176.094 0.007 0.000 1.054 120 V CA 1.244 63.549 62.300 0.008 0.000 1.161 120 V CB 0.565 32.392 31.823 0.008 0.000 0.916 120 V HN 0.942 nan 8.190 nan 0.000 0.490 121 G N 3.111 111.917 108.800 0.009 0.000 2.205 121 G HA2 -0.146 3.815 3.960 0.000 0.000 0.261 121 G HA3 -0.146 3.815 3.960 0.000 0.000 0.261 121 G C 0.498 175.404 174.900 0.009 0.000 0.980 121 G CA 0.249 45.355 45.100 0.009 0.000 0.632 121 G HN 1.645 nan 8.290 nan 0.000 0.533 122 A N 1.554 124.379 122.820 0.009 0.000 2.483 122 A HA 0.570 4.890 4.320 0.000 0.000 0.238 122 A C -1.210 176.383 177.584 0.015 0.000 1.070 122 A CA -0.063 51.978 52.037 0.007 0.000 0.770 122 A CB 0.123 19.125 19.000 0.003 0.000 1.008 122 A HN 0.296 nan 8.150 nan 0.000 0.497 123 P HA 0.302 nan 4.420 nan 0.000 0.271 123 P C -0.830 176.494 177.300 0.040 0.000 1.216 123 P CA 0.066 63.181 63.100 0.025 0.000 0.771 123 P CB 0.846 32.557 31.700 0.019 0.000 0.864 124 V N 4.318 124.264 119.914 0.054 0.000 2.638 124 V HA 0.300 4.420 4.120 0.000 0.000 0.306 124 V C -0.149 176.005 176.094 0.101 0.000 1.052 124 V CA -0.807 61.538 62.300 0.076 0.000 0.885 124 V CB 2.074 33.935 31.823 0.063 0.000 0.999 124 V HN 0.367 nan 8.190 nan 0.000 0.424 125 L N 4.308 125.617 121.223 0.143 0.000 2.295 125 L HA 0.589 4.929 4.340 0.000 0.000 0.285 125 L C -0.266 176.738 176.870 0.224 0.000 1.035 125 L CA 0.218 55.180 54.840 0.204 0.000 0.806 125 L CB 1.500 43.705 42.059 0.244 0.000 1.214 125 L HN 0.834 nan 8.230 nan 0.000 0.426 126 Q N 4.077 124.016 119.800 0.233 0.000 2.322 126 Q HA 0.535 4.875 4.340 0.000 0.000 0.265 126 Q C -1.807 174.256 176.000 0.104 0.000 0.985 126 Q CA -0.833 55.054 55.803 0.140 0.000 0.849 126 Q CB 1.842 30.629 28.738 0.082 0.000 1.274 126 Q HN 0.673 nan 8.270 nan 0.000 0.449 127 L N 3.617 124.775 121.223 -0.109 0.000 2.305 127 L HA 0.495 4.835 4.340 0.000 0.000 0.284 127 L C -1.235 175.455 176.870 -0.300 0.000 1.013 127 L CA 0.006 54.565 54.840 -0.468 0.000 0.819 127 L CB 1.731 43.328 42.059 -0.771 0.000 1.227 127 L HN 0.752 nan 8.230 nan 0.000 0.417 128 E N 5.222 125.250 120.200 -0.285 0.000 2.176 128 E HA 0.636 4.987 4.350 0.000 0.000 0.267 128 E C -1.180 175.299 176.600 -0.203 0.000 0.893 128 E CA -0.672 55.616 56.400 -0.187 0.000 0.761 128 E CB 1.086 30.715 29.700 -0.118 0.000 1.133 128 E HN 0.653 nan 8.360 nan 0.000 0.409 129 R N 2.094 122.498 120.500 -0.160 0.000 2.740 129 R HA 0.466 4.807 4.340 0.000 0.000 0.273 129 R C -1.310 174.927 176.300 -0.104 0.000 0.998 129 R CA -0.968 55.051 56.100 -0.134 0.000 0.900 129 R CB 2.193 32.420 30.300 -0.122 0.000 1.223 129 R HN 0.252 nan 8.270 nan 0.000 0.466 130 V N 3.708 123.573 119.914 -0.081 0.000 2.439 130 V HA 0.389 4.509 4.120 0.000 0.000 0.282 130 V C -0.080 175.985 176.094 -0.049 0.000 1.039 130 V CA -0.594 61.666 62.300 -0.067 0.000 0.913 130 V CB 1.398 33.191 31.823 -0.050 0.000 0.983 130 V HN 0.456 nan 8.190 nan 0.000 0.460 131 L N 4.851 126.045 121.223 -0.048 0.000 2.322 131 L HA 0.723 5.063 4.340 0.000 0.000 0.279 131 L C 0.341 177.222 176.870 0.019 0.000 1.036 131 L CA -0.328 54.507 54.840 -0.009 0.000 0.807 131 L CB 2.013 44.078 42.059 0.010 0.000 1.226 131 L HN 0.775 nan 8.230 nan 0.000 0.433 132 T N -1.568 113.001 114.554 0.025 0.000 2.908 132 T HA 0.733 5.083 4.350 0.000 0.000 0.290 132 T C -0.383 174.335 174.700 0.031 0.000 1.034 132 T CA -0.671 61.444 62.100 0.025 0.000 1.010 132 T CB 2.134 71.009 68.868 0.010 0.000 1.068 132 T HN 0.488 nan 8.240 nan 0.000 0.481 133 T N 1.650 116.218 114.554 0.023 0.000 3.032 133 T HA 0.494 4.844 4.350 0.000 0.000 0.312 133 T C -0.758 173.942 174.700 -0.001 0.000 1.078 133 T CA -0.346 61.760 62.100 0.010 0.000 1.028 133 T CB 1.357 70.228 68.868 0.006 0.000 1.091 133 T HN 0.918 nan 8.240 nan 0.000 0.457 134 D N 1.660 122.056 120.400 -0.005 0.000 2.772 134 D HA -0.166 4.474 4.640 0.000 0.000 0.233 134 D C 1.247 177.544 176.300 -0.005 0.000 1.143 134 D CA 2.532 56.527 54.000 -0.009 0.000 0.700 134 D CB -1.193 39.598 40.800 -0.015 0.000 1.076 134 D HN 1.331 nan 8.370 nan 0.000 0.430 135 G N -2.184 106.615 108.800 -0.002 0.000 2.184 135 G HA2 -0.179 3.782 3.960 0.000 0.000 0.264 135 G HA3 -0.179 3.782 3.960 0.000 0.000 0.264 135 G C 0.478 175.379 174.900 0.001 0.000 0.975 135 G CA 1.080 46.179 45.100 -0.001 0.000 0.642 135 G HN 1.516 nan 8.290 nan 0.000 0.536 136 V N -3.671 116.245 119.914 0.003 0.000 3.001 136 V HA 0.854 4.974 4.120 0.000 0.000 0.314 136 V C 0.358 176.459 176.094 0.013 0.000 1.099 136 V CA -1.885 60.419 62.300 0.006 0.000 0.989 136 V CB 1.554 33.380 31.823 0.005 0.000 1.040 136 V HN 0.298 nan 8.190 nan 0.000 0.434 137 R N 1.086 121.594 120.500 0.013 0.000 2.347 137 R HA 0.456 4.797 4.340 0.000 0.000 0.304 137 R C 0.774 177.097 176.300 0.038 0.000 1.072 137 R CA 0.364 56.475 56.100 0.018 0.000 0.980 137 R CB 1.462 31.766 30.300 0.007 0.000 0.986 137 R HN 0.919 nan 8.270 nan 0.000 0.448 138 V N -0.431 119.520 119.914 0.063 0.000 3.572 138 V HA 0.456 4.576 4.120 0.000 0.000 0.260 138 V C 0.605 176.794 176.094 0.159 0.000 1.324 138 V CA 0.622 63.000 62.300 0.131 0.000 1.068 138 V CB 0.871 32.796 31.823 0.171 0.000 0.837 138 V HN 0.737 nan 8.190 nan 0.000 0.450 139 G N 0.239 109.038 108.800 -0.001 0.000 2.698 139 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 139 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 139 G C -2.356 172.406 174.900 -0.230 0.000 1.437 139 G CA -0.601 44.339 45.100 -0.266 0.000 0.852 139 G HN 0.338 nan 8.290 nan 0.000 0.499 140 L N 0.457 121.532 121.223 -0.246 0.000 2.319 140 L HA 0.731 5.072 4.340 0.000 0.000 0.281 140 L C -0.209 176.546 176.870 -0.193 0.000 1.005 140 L CA -0.635 54.105 54.840 -0.167 0.000 0.828 140 L CB 1.682 43.680 42.059 -0.102 0.000 1.227 140 L HN 0.615 nan 8.230 nan 0.000 0.415 141 E N 3.050 123.150 120.200 -0.167 0.000 2.145 141 E HA 0.470 4.821 4.350 0.000 0.000 0.270 141 E C -1.324 175.211 176.600 -0.108 0.000 0.906 141 E CA -0.491 55.823 56.400 -0.144 0.000 0.761 141 E CB 1.196 30.812 29.700 -0.139 0.000 1.116 141 E HN 0.657 nan 8.360 nan 0.000 0.408 142 T N 3.646 118.153 114.554 -0.079 0.000 2.809 142 T HA 0.290 4.640 4.350 0.000 0.000 0.296 142 T C -0.658 174.016 174.700 -0.042 0.000 1.015 142 T CA -0.558 61.504 62.100 -0.064 0.000 0.954 142 T CB 1.348 70.190 68.868 -0.043 0.000 0.950 142 T HN 0.292 nan 8.240 nan 0.000 0.450 143 T N 4.531 119.053 114.554 -0.052 0.000 2.758 143 T HA 0.382 4.732 4.350 0.000 0.000 0.285 143 T C 0.000 174.700 174.700 0.000 0.000 0.981 143 T CA -0.833 61.254 62.100 -0.022 0.000 0.965 143 T CB 0.878 69.727 68.868 -0.031 0.000 0.927 143 T HN 0.346 nan 8.240 nan 0.000 0.448 144 K N 3.441 123.855 120.400 0.022 0.000 2.240 144 K HA 0.582 4.902 4.320 0.000 0.000 0.271 144 K C -0.776 175.862 176.600 0.063 0.000 1.018 144 K CA -0.535 55.780 56.287 0.046 0.000 0.874 144 K CB 1.228 33.751 32.500 0.038 0.000 1.098 144 K HN 0.430 nan 8.250 nan 0.000 0.458 145 L N 4.491 125.777 121.223 0.104 0.000 2.346 145 L HA 0.463 4.803 4.340 0.000 0.000 0.274 145 L C -2.235 174.751 176.870 0.193 0.000 1.007 145 L CA -2.576 52.367 54.840 0.172 0.000 0.818 145 L CB 1.813 43.977 42.059 0.174 0.000 1.284 145 L HN 0.422 nan 8.230 nan 0.000 0.424 146 P HA 0.031 nan 4.420 nan 0.000 0.269 146 P C 0.312 177.673 177.300 0.102 0.000 1.263 146 P CA -0.062 63.088 63.100 0.084 0.000 0.813 146 P CB 1.327 33.028 31.700 0.003 0.000 0.868 147 A N 4.605 127.484 122.820 0.099 0.000 1.940 147 A HA -0.238 4.082 4.320 0.000 0.000 0.219 147 A C 2.096 179.693 177.584 0.022 0.000 1.176 147 A CA 1.486 53.587 52.037 0.106 0.000 0.631 147 A CB -0.978 18.064 19.000 0.070 0.000 0.814 147 A HN 0.545 nan 8.150 nan 0.000 0.446 148 Q N -0.753 119.026 119.800 -0.035 0.000 2.291 148 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 148 Q C 2.042 177.939 176.000 -0.173 0.000 0.976 148 Q CA 1.063 56.819 55.803 -0.079 0.000 0.875 148 Q CB -0.174 28.523 28.738 -0.067 0.000 0.927 148 Q HN 0.625 nan 8.270 nan 0.000 0.450 149 R N -0.270 120.030 120.500 -0.333 0.000 2.189 149 R HA -0.054 4.286 4.340 0.000 0.000 0.218 149 R C 0.099 175.942 176.300 -0.762 0.000 1.074 149 R CA 0.759 56.462 56.100 -0.661 0.000 0.991 149 R CB 0.324 29.956 30.300 -1.114 0.000 0.883 149 R HN 0.256 nan 8.270 nan 0.000 0.457 150 Y N 0.978 121.261 120.300 -0.029 0.000 2.480 150 Y HA 0.288 4.838 4.550 0.000 0.000 0.356 150 Y C -2.172 173.712 175.900 -0.026 0.000 0.922 150 Y CA -3.579 54.505 58.100 -0.027 0.000 1.146 150 Y CB 0.150 38.599 38.460 -0.019 0.000 1.185 150 Y HN -0.064 nan 8.280 nan 0.000 0.624 151 P HA 0.069 nan 4.420 nan 0.000 0.264 151 P C 1.088 178.412 177.300 0.040 0.000 1.183 151 P CA 1.419 64.536 63.100 0.028 0.000 0.763 151 P CB 1.202 32.903 31.700 0.001 0.000 0.807 152 G N 2.020 110.829 108.800 0.014 0.000 2.184 152 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 152 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 152 G C 0.609 175.513 174.900 0.006 0.000 0.975 152 G CA 0.349 45.452 45.100 0.004 0.000 0.642 152 G HN 0.561 nan 8.290 nan 0.000 0.536 153 L N 0.678 121.911 121.223 0.017 0.000 2.017 153 L HA 0.202 4.542 4.340 0.000 0.000 0.208 153 L C 2.708 179.535 176.870 -0.071 0.000 1.073 153 L CA 2.935 57.796 54.840 0.035 0.000 0.745 153 L CB -0.466 41.623 42.059 0.051 0.000 0.894 153 L HN 0.373 nan 8.230 nan 0.000 0.432 154 R N -0.651 119.641 120.500 -0.347 0.000 2.096 154 R HA -0.194 4.146 4.340 0.000 0.000 0.235 154 R C 1.996 178.055 176.300 -0.400 0.000 1.127 154 R CA 1.796 57.408 56.100 -0.814 0.000 0.968 154 R CB -0.088 29.660 30.300 -0.920 0.000 0.861 154 R HN 0.476 nan 8.270 nan 0.000 0.440 155 E N -1.002 119.082 120.200 -0.194 0.000 2.152 155 E HA -0.099 4.251 4.350 0.000 0.000 0.192 155 E C 1.713 178.309 176.600 -0.007 0.000 0.983 155 E CA 1.770 58.116 56.400 -0.090 0.000 0.818 155 E CB 0.136 29.799 29.700 -0.062 0.000 0.758 155 E HN 0.533 nan 8.360 nan 0.000 0.467 156 T N -2.212 112.369 114.554 0.046 0.000 2.971 156 T HA 0.123 4.473 4.350 0.000 0.000 0.252 156 T C 0.294 175.092 174.700 0.164 0.000 1.022 156 T CA -0.520 61.631 62.100 0.086 0.000 0.980 156 T CB -0.221 68.696 68.868 0.081 0.000 1.044 156 T HN 0.039 nan 8.240 nan 0.000 0.501 157 F N 4.057 124.051 119.950 0.074 0.000 2.467 157 F HA 0.445 4.973 4.527 0.000 0.000 0.362 157 F C 0.042 175.929 175.800 0.146 0.000 1.090 157 F CA -1.977 56.103 58.000 0.133 0.000 1.202 157 F CB 0.471 39.607 39.000 0.226 0.000 1.113 157 F HN -0.025 nan 8.300 nan 0.000 0.541 158 D N 5.869 125.910 120.400 -0.598 0.000 2.346 158 D HA -0.026 4.615 4.640 0.000 0.000 0.260 158 D C 1.374 176.902 176.300 -1.286 0.000 1.252 158 D CA 0.118 53.672 54.000 -0.743 0.000 0.895 158 D CB 0.194 40.713 40.800 -0.468 0.000 1.097 158 D HN 0.695 nan 8.370 nan 0.000 0.489 159 H N 2.145 120.844 119.070 -0.618 0.000 2.559 159 H HA 0.055 4.611 4.556 0.000 0.000 0.273 159 H C 0.471 175.627 175.328 -0.286 0.000 1.000 159 H CA 0.361 56.129 56.048 -0.467 0.000 1.195 159 H CB 0.277 29.964 29.762 -0.124 0.000 1.368 159 H HN 0.522 nan 8.280 nan 0.000 0.592 160 E N 0.934 120.881 120.200 -0.422 0.000 2.371 160 E HA 0.183 4.534 4.350 0.000 0.000 0.194 160 E C 0.998 177.509 176.600 -0.148 0.000 1.012 160 E CA 0.130 56.417 56.400 -0.188 0.000 0.860 160 E CB 0.434 30.017 29.700 -0.195 0.000 0.811 160 E HN 0.498 nan 8.360 nan 0.000 0.502 161 A N 1.031 123.711 122.820 -0.234 0.000 2.257 161 A HA 0.296 4.616 4.320 0.000 0.000 0.290 161 A C 0.175 177.845 177.584 0.144 0.000 1.201 161 A CA -0.403 51.596 52.037 -0.063 0.000 0.863 161 A CB 0.881 19.837 19.000 -0.073 0.000 1.256 161 A HN 0.059 nan 8.150 nan 0.000 0.506 162 S N -0.748 115.072 115.700 0.199 0.000 2.474 162 S HA 0.227 4.697 4.470 0.000 0.000 0.276 162 S C 0.884 175.682 174.600 0.330 0.000 1.227 162 S CA -0.526 57.797 58.200 0.204 0.000 1.050 162 S CB 0.014 63.277 63.200 0.106 0.000 0.939 162 S HN 0.838 nan 8.310 nan 0.000 0.490 163 L N 7.382 128.755 121.223 0.250 0.000 2.109 163 L HA 0.095 4.435 4.340 0.000 0.000 0.207 163 L C 1.481 178.415 176.870 0.106 0.000 1.086 163 L CA 1.873 56.664 54.840 -0.082 0.000 0.760 163 L CB -0.960 41.032 42.059 -0.111 0.000 0.910 163 L HN 0.798 nan 8.230 nan 0.000 0.437 164 Y N 0.313 120.575 120.300 -0.063 0.000 2.128 164 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 164 Y C 2.684 178.612 175.900 0.047 0.000 1.154 164 Y CA 0.931 58.993 58.100 -0.064 0.000 1.149 164 Y CB -1.464 36.766 38.460 -0.383 0.000 0.976 164 Y HN 0.322 nan 8.280 nan 0.000 0.505 165 A N -0.189 122.747 122.820 0.195 0.000 1.933 165 A HA -0.232 4.088 4.320 0.000 0.000 0.218 165 A C 2.201 179.867 177.584 0.137 0.000 1.175 165 A CA 1.882 54.009 52.037 0.151 0.000 0.628 165 A CB -0.636 18.441 19.000 0.128 0.000 0.814 165 A HN 0.395 nan 8.150 nan 0.000 0.444 166 E N 0.439 120.708 120.200 0.115 0.000 2.077 166 E HA -0.157 4.193 4.350 0.000 0.000 0.193 166 E C 1.651 178.267 176.600 0.027 0.000 0.989 166 E CA 1.615 58.046 56.400 0.052 0.000 0.800 166 E CB -0.443 29.186 29.700 -0.117 0.000 0.746 166 E HN 0.635 nan 8.360 nan 0.000 0.452 167 I N 0.206 120.790 120.570 0.024 0.000 2.179 167 I HA -0.265 3.905 4.170 0.000 0.000 0.242 167 I C 2.597 178.767 176.117 0.089 0.000 1.088 167 I CA 1.310 62.639 61.300 0.048 0.000 1.357 167 I CB -0.280 37.730 38.000 0.017 0.000 1.051 167 I HN 0.070 nan 8.210 nan 0.000 0.409 168 R N 0.554 121.153 120.500 0.164 0.000 2.127 168 R HA -0.151 4.189 4.340 0.000 0.000 0.238 168 R C 2.438 178.788 176.300 0.082 0.000 1.134 168 R CA 1.756 57.935 56.100 0.130 0.000 0.975 168 R CB -0.495 29.904 30.300 0.166 0.000 0.865 168 R HN 0.479 nan 8.270 nan 0.000 0.447 169 S N 0.438 116.188 115.700 0.084 0.000 2.507 169 S HA -0.065 4.405 4.470 0.000 0.000 0.235 169 S C 1.571 176.206 174.600 0.057 0.000 0.988 169 S CA 0.608 58.850 58.200 0.069 0.000 0.944 169 S CB -0.003 63.243 63.200 0.077 0.000 0.762 169 S HN 0.259 nan 8.310 nan 0.000 0.526 170 R N 0.572 121.108 120.500 0.059 0.000 2.356 170 R HA 0.316 4.656 4.340 0.000 0.000 0.234 170 R C 1.262 177.577 176.300 0.025 0.000 0.929 170 R CA 0.385 56.516 56.100 0.051 0.000 1.084 170 R CB -0.044 30.307 30.300 0.085 0.000 1.105 170 R HN 0.544 nan 8.270 nan 0.000 0.515 171 G N 1.341 110.155 108.800 0.022 0.000 2.137 171 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 171 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 171 G C -0.005 174.885 174.900 -0.017 0.000 1.002 171 G CA -0.310 44.793 45.100 0.005 0.000 0.702 171 G HN 0.251 nan 8.290 nan 0.000 0.515 172 I N 1.203 121.756 120.570 -0.028 0.000 2.339 172 I HA 0.621 4.791 4.170 0.000 0.000 0.290 172 I C 0.609 176.651 176.117 -0.125 0.000 0.994 172 I CA -0.539 60.702 61.300 -0.099 0.000 1.191 172 I CB 1.783 39.705 38.000 -0.131 0.000 1.343 172 I HN 0.281 nan 8.210 nan 0.000 0.458 173 A N 6.587 129.342 122.820 -0.109 0.000 2.290 173 A HA 0.620 4.941 4.320 0.000 0.000 0.310 173 A C -0.672 176.846 177.584 -0.111 0.000 1.202 173 A CA -0.367 51.650 52.037 -0.033 0.000 0.837 173 A CB 0.171 19.177 19.000 0.010 0.000 1.139 173 A HN 0.571 nan 8.150 nan 0.000 0.509 174 F N 2.552 122.452 119.950 -0.083 0.000 2.468 174 F HA 0.180 4.707 4.527 0.000 0.000 0.356 174 F C 1.462 177.240 175.800 -0.037 0.000 1.167 174 F CA 0.517 58.455 58.000 -0.104 0.000 1.135 174 F CB 0.763 39.648 39.000 -0.193 0.000 1.197 174 F HN 0.675 nan 8.300 nan 0.000 0.569 175 T N 1.712 116.321 114.554 0.092 0.000 3.046 175 T HA 0.087 4.437 4.350 0.000 0.000 0.242 175 T C 0.624 175.383 174.700 0.097 0.000 1.018 175 T CA 0.194 62.341 62.100 0.079 0.000 1.131 175 T CB 0.187 69.079 68.868 0.040 0.000 0.904 175 T HN 0.374 nan 8.240 nan 0.000 0.459 176 R N 1.905 122.489 120.500 0.139 0.000 2.621 176 R HA 0.483 4.823 4.340 0.000 0.000 0.284 176 R C -1.597 174.845 176.300 0.236 0.000 0.998 176 R CA -0.456 55.739 56.100 0.158 0.000 0.895 176 R CB 1.690 32.058 30.300 0.113 0.000 1.195 176 R HN 0.238 nan 8.270 nan 0.000 0.450 177 T N -0.093 114.572 114.554 0.185 0.000 2.841 177 T HA 0.533 4.883 4.350 0.000 0.000 0.283 177 T C -0.726 174.070 174.700 0.160 0.000 1.000 177 T CA -0.714 61.492 62.100 0.176 0.000 0.977 177 T CB 1.798 70.742 68.868 0.127 0.000 0.979 177 T HN 0.187 nan 8.240 nan 0.000 0.446 178 V N 3.236 123.255 119.914 0.176 0.000 2.350 178 V HA 0.430 4.550 4.120 0.000 0.000 0.285 178 V C -0.772 175.380 176.094 0.096 0.000 1.014 178 V CA -0.755 61.630 62.300 0.142 0.000 0.831 178 V CB 1.263 33.205 31.823 0.200 0.000 1.000 178 V HN 0.927 nan 8.190 nan 0.000 0.433 179 D N 2.912 123.352 120.400 0.067 0.000 2.192 179 D HA 0.566 5.206 4.640 0.000 0.000 0.246 179 D C 0.194 176.515 176.300 0.035 0.000 1.042 179 D CA -0.026 54.000 54.000 0.043 0.000 0.847 179 D CB 2.404 43.218 40.800 0.023 0.000 1.186 179 D HN 0.654 nan 8.370 nan 0.000 0.461 180 T N -0.927 113.647 114.554 0.033 0.000 2.855 180 T HA 0.745 5.095 4.350 0.000 0.000 0.281 180 T C 0.130 174.845 174.700 0.025 0.000 1.007 180 T CA -0.802 61.317 62.100 0.031 0.000 1.009 180 T CB 0.996 69.887 68.868 0.038 0.000 0.983 180 T HN 0.226 nan 8.240 nan 0.000 0.455 181 I N 2.438 123.025 120.570 0.028 0.000 2.439 181 I HA 0.438 4.608 4.170 0.000 0.000 0.285 181 I C -0.609 175.552 176.117 0.073 0.000 1.021 181 I CA -0.731 60.592 61.300 0.039 0.000 1.091 181 I CB 1.647 39.654 38.000 0.011 0.000 1.242 181 I HN 0.669 nan 8.210 nan 0.000 0.439 182 D N 3.069 123.528 120.400 0.098 0.000 2.533 182 D HA 0.431 5.071 4.640 0.000 0.000 0.247 182 D C -0.722 175.639 176.300 0.103 0.000 1.056 182 D CA -0.289 53.761 54.000 0.085 0.000 1.054 182 D CB 2.910 43.747 40.800 0.062 0.000 1.400 182 D HN 0.295 nan 8.370 nan 0.000 0.533 183 T N -0.825 113.759 114.554 0.050 0.000 2.932 183 T HA 0.753 5.103 4.350 0.000 0.000 0.289 183 T C -1.393 173.312 174.700 0.008 0.000 1.039 183 T CA -0.310 61.794 62.100 0.008 0.000 1.024 183 T CB 1.342 70.175 68.868 -0.059 0.000 1.090 183 T HN 0.488 nan 8.240 nan 0.000 0.496 184 A N 2.602 125.419 122.820 -0.005 0.000 2.608 184 A HA 0.707 5.027 4.320 0.000 0.000 0.292 184 A C -1.801 175.778 177.584 -0.008 0.000 1.066 184 A CA -0.729 51.311 52.037 0.004 0.000 0.676 184 A CB 0.980 19.996 19.000 0.025 0.000 1.277 184 A HN 0.792 nan 8.150 nan 0.000 0.413 185 L N 2.262 123.482 121.223 -0.004 0.000 2.307 185 L HA 0.505 4.845 4.340 0.000 0.000 0.282 185 L C -1.898 174.973 176.870 0.002 0.000 1.051 185 L CA -1.858 52.978 54.840 -0.006 0.000 0.804 185 L CB 1.721 43.776 42.059 -0.007 0.000 1.197 185 L HN 0.570 nan 8.230 nan 0.000 0.431 186 P HA 0.110 nan 4.420 nan 0.000 0.275 186 P C -1.248 176.053 177.300 0.001 0.000 1.228 186 P CA -0.521 62.581 63.100 0.004 0.000 0.786 186 P CB 0.885 32.588 31.700 0.004 0.000 0.927 187 D N 1.354 121.754 120.400 0.001 0.000 2.414 187 D HA 0.149 4.789 4.640 0.000 0.000 0.259 187 D C 1.357 177.656 176.300 -0.002 0.000 1.269 187 D CA -0.456 53.544 54.000 -0.000 0.000 1.028 187 D CB -0.218 40.582 40.800 0.000 0.000 1.093 187 D HN 0.292 nan 8.370 nan 0.000 0.545 188 A N -0.467 122.351 122.820 -0.002 0.000 1.933 188 A HA -0.184 4.136 4.320 0.000 0.000 0.218 188 A C 2.228 179.810 177.584 -0.004 0.000 1.175 188 A CA 1.823 53.858 52.037 -0.003 0.000 0.628 188 A CB -0.744 18.255 19.000 -0.002 0.000 0.814 188 A HN 0.618 nan 8.150 nan 0.000 0.444 189 R N -0.126 120.371 120.500 -0.005 0.000 2.070 189 R HA -0.168 4.172 4.340 0.000 0.000 0.233 189 R C 2.055 178.348 176.300 -0.011 0.000 1.137 189 R CA 1.861 57.957 56.100 -0.008 0.000 0.945 189 R CB -0.308 29.988 30.300 -0.008 0.000 0.845 189 R HN 0.679 nan 8.270 nan 0.000 0.430 190 E N -0.139 120.055 120.200 -0.010 0.000 2.085 190 E HA -0.198 4.153 4.350 0.000 0.000 0.194 190 E C 1.943 178.537 176.600 -0.009 0.000 0.994 190 E CA 1.338 57.731 56.400 -0.012 0.000 0.801 190 E CB -0.137 29.558 29.700 -0.008 0.000 0.743 190 E HN 0.471 nan 8.360 nan 0.000 0.453 191 A N 1.386 124.203 122.820 -0.005 0.000 1.898 191 A HA -0.090 4.230 4.320 0.000 0.000 0.216 191 A C 2.386 179.968 177.584 -0.005 0.000 1.181 191 A CA 1.588 53.623 52.037 -0.003 0.000 0.620 191 A CB -0.654 18.345 19.000 -0.002 0.000 0.819 191 A HN 0.294 nan 8.150 nan 0.000 0.442 192 A N -0.152 122.664 122.820 -0.006 0.000 1.883 192 A HA -0.098 4.222 4.320 0.000 0.000 0.217 192 A C 2.173 179.751 177.584 -0.010 0.000 1.186 192 A CA 1.609 53.641 52.037 -0.007 0.000 0.624 192 A CB -0.686 18.309 19.000 -0.008 0.000 0.822 192 A HN 0.468 nan 8.150 nan 0.000 0.444 193 L N -0.840 120.374 121.223 -0.014 0.000 2.083 193 L HA -0.140 4.201 4.340 0.000 0.000 0.209 193 L C 2.239 179.098 176.870 -0.017 0.000 1.083 193 L CA 1.014 55.842 54.840 -0.019 0.000 0.752 193 L CB -0.298 41.744 42.059 -0.028 0.000 0.899 193 L HN 0.368 nan 8.230 nan 0.000 0.433 194 L N -1.049 120.166 121.223 -0.013 0.000 2.529 194 L HA 0.171 4.512 4.340 0.000 0.000 0.223 194 L C 1.395 178.265 176.870 0.001 0.000 1.113 194 L CA 0.510 55.346 54.840 -0.006 0.000 0.861 194 L CB -0.314 41.745 42.059 -0.001 0.000 1.012 194 L HN 0.465 nan 8.230 nan 0.000 0.461 195 G N 0.703 109.502 108.800 -0.002 0.000 2.147 195 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 195 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 195 G C 0.210 175.111 174.900 0.002 0.000 1.005 195 G CA 0.202 45.302 45.100 -0.000 0.000 0.713 195 G HN 0.503 nan 8.290 nan 0.000 0.515 196 A N -0.693 122.129 122.820 0.003 0.000 2.299 196 A HA 0.705 5.025 4.320 0.000 0.000 0.332 196 A C 0.119 177.703 177.584 0.001 0.000 1.131 196 A CA -0.066 51.974 52.037 0.004 0.000 0.844 196 A CB 0.991 19.997 19.000 0.010 0.000 1.251 196 A HN 0.320 nan 8.150 nan 0.000 0.486 197 D N 0.763 121.163 120.400 -0.001 0.000 2.302 197 D HA 0.369 5.009 4.640 0.000 0.000 0.248 197 D C 1.284 177.582 176.300 -0.004 0.000 1.094 197 D CA 0.499 54.498 54.000 -0.003 0.000 0.897 197 D CB 1.685 42.483 40.800 -0.005 0.000 1.200 197 D HN 0.479 nan 8.370 nan 0.000 0.429 198 A N 4.411 127.228 122.820 -0.004 0.000 2.076 198 A HA -0.201 4.120 4.320 0.000 0.000 0.220 198 A C 2.005 179.585 177.584 -0.007 0.000 1.160 198 A CA 1.289 53.324 52.037 -0.005 0.000 0.653 198 A CB -0.140 18.858 19.000 -0.004 0.000 0.801 198 A HN 0.583 nan 8.150 nan 0.000 0.455 199 R N -0.154 120.341 120.500 -0.008 0.000 2.236 199 R HA 0.027 4.367 4.340 0.000 0.000 0.208 199 R C 0.077 176.367 176.300 -0.017 0.000 1.036 199 R CA 0.864 56.957 56.100 -0.012 0.000 1.001 199 R CB -0.296 29.997 30.300 -0.011 0.000 0.896 199 R HN 0.441 nan 8.270 nan 0.000 0.464 200 T N 3.231 117.776 114.554 -0.015 0.000 2.769 200 T HA 0.154 4.504 4.350 0.000 0.000 0.293 200 T C -2.380 172.301 174.700 -0.033 0.000 0.931 200 T CA -1.421 60.666 62.100 -0.022 0.000 1.139 200 T CB 0.953 69.814 68.868 -0.012 0.000 0.881 200 T HN 0.014 nan 8.240 nan 0.000 0.532 201 P HA 0.151 nan 4.420 nan 0.000 0.268 201 P C -0.464 176.771 177.300 -0.108 0.000 1.205 201 P CA -0.110 62.940 63.100 -0.084 0.000 0.771 201 P CB 0.568 32.200 31.700 -0.113 0.000 0.858 202 M N 1.889 121.435 119.600 -0.090 0.000 2.662 202 M HA 0.411 4.891 4.480 0.000 0.000 0.310 202 M C -0.094 176.159 176.300 -0.078 0.000 1.204 202 M CA -0.745 54.532 55.300 -0.039 0.000 0.891 202 M CB 1.175 33.810 32.600 0.058 0.000 1.732 202 M HN 0.098 nan 8.290 nan 0.000 0.467 203 F N 1.872 121.918 119.950 0.160 0.000 2.427 203 F HA 0.370 4.897 4.527 0.000 0.000 0.352 203 F C 0.090 175.981 175.800 0.153 0.000 1.100 203 F CA -0.552 57.552 58.000 0.173 0.000 1.191 203 F CB 0.490 39.665 39.000 0.292 0.000 1.128 203 F HN 0.290 nan 8.300 nan 0.000 0.533 204 L N 5.511 126.897 121.223 0.272 0.000 2.324 204 L HA 0.528 4.868 4.340 0.000 0.000 0.274 204 L C -1.454 175.504 176.870 0.147 0.000 1.012 204 L CA -0.539 54.405 54.840 0.173 0.000 0.859 204 L CB 0.356 42.475 42.059 0.101 0.000 1.224 204 L HN 0.380 nan 8.230 nan 0.000 0.429 205 L N 5.133 126.442 121.223 0.144 0.000 2.309 205 L HA 0.561 4.901 4.340 0.000 0.000 0.282 205 L C -0.134 176.777 176.870 0.068 0.000 1.036 205 L CA -0.068 54.821 54.840 0.082 0.000 0.806 205 L CB 1.401 43.501 42.059 0.067 0.000 1.220 205 L HN 0.580 nan 8.230 nan 0.000 0.429 206 N N 2.990 121.720 118.700 0.050 0.000 2.296 206 N HA 0.499 5.240 4.740 0.000 0.000 0.294 206 N C -1.126 174.409 175.510 0.043 0.000 1.033 206 N CA -0.616 52.461 53.050 0.044 0.000 0.839 206 N CB 2.939 41.450 38.487 0.040 0.000 1.395 206 N HN 0.488 nan 8.380 nan 0.000 0.479 207 R N 1.441 121.967 120.500 0.043 0.000 2.686 207 R HA 0.576 4.916 4.340 0.000 0.000 0.283 207 R C -1.626 174.687 176.300 0.021 0.000 0.978 207 R CA -0.561 55.567 56.100 0.045 0.000 0.897 207 R CB 1.289 31.625 30.300 0.061 0.000 1.192 207 R HN 0.200 nan 8.270 nan 0.000 0.457 208 V N 2.676 122.593 119.914 0.004 0.000 2.459 208 V HA 0.441 4.561 4.120 0.000 0.000 0.295 208 V C -0.362 175.614 176.094 -0.197 0.000 1.029 208 V CA -0.704 61.517 62.300 -0.132 0.000 0.874 208 V CB 1.767 33.489 31.823 -0.168 0.000 0.985 208 V HN 0.818 nan 8.190 nan 0.000 0.438 209 S N 3.333 118.855 115.700 -0.296 0.000 2.549 209 S HA 0.824 5.294 4.470 0.000 0.000 0.297 209 S C -1.244 173.043 174.600 -0.523 0.000 1.115 209 S CA -0.449 57.626 58.200 -0.208 0.000 1.059 209 S CB 1.172 64.379 63.200 0.012 0.000 1.046 209 S HN 0.568 nan 8.310 nan 0.000 0.506 210 Y N 0.818 121.084 120.300 -0.057 0.000 2.512 210 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 210 Y C 0.219 176.039 175.900 -0.133 0.000 0.990 210 Y CA -1.252 56.797 58.100 -0.086 0.000 1.033 210 Y CB 1.237 39.671 38.460 -0.043 0.000 1.259 210 Y HN 0.678 nan 8.280 nan 0.000 0.461 211 D N -0.302 120.097 120.400 -0.001 0.000 2.511 211 D HA 0.024 4.664 4.640 0.000 0.000 0.276 211 D C 1.043 177.332 176.300 -0.019 0.000 1.220 211 D CA -0.514 53.434 54.000 -0.086 0.000 1.077 211 D CB 0.370 41.087 40.800 -0.139 0.000 1.126 211 D HN 0.574 nan 8.370 nan 0.000 0.583 212 Q N -0.502 119.277 119.800 -0.036 0.000 2.291 212 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 212 Q C -0.169 175.822 176.000 -0.015 0.000 0.976 212 Q CA 1.314 57.107 55.803 -0.017 0.000 0.875 212 Q CB -0.341 28.386 28.738 -0.019 0.000 0.927 212 Q HN 0.506 nan 8.270 nan 0.000 0.450 213 D N 0.878 121.267 120.400 -0.018 0.000 2.340 213 D HA 0.053 4.693 4.640 0.000 0.000 0.217 213 D C -0.337 175.960 176.300 -0.005 0.000 1.081 213 D CA 0.262 54.253 54.000 -0.016 0.000 0.842 213 D CB 0.066 40.853 40.800 -0.023 0.000 0.934 213 D HN 0.194 nan 8.370 nan 0.000 0.511 214 D N -0.039 120.370 120.400 0.014 0.000 2.981 214 D HA -0.165 4.475 4.640 0.000 0.000 0.223 214 D C -0.770 175.603 176.300 0.121 0.000 1.151 214 D CA 0.257 54.281 54.000 0.039 0.000 0.827 214 D CB -1.047 39.724 40.800 -0.047 0.000 1.101 214 D HN 0.006 nan 8.370 nan 0.000 0.426 215 V N 0.368 120.336 119.914 0.090 0.000 2.465 215 V HA 0.676 4.796 4.120 0.000 0.000 0.279 215 V C 1.198 177.336 176.094 0.073 0.000 1.045 215 V CA -0.457 61.890 62.300 0.080 0.000 0.938 215 V CB 1.409 33.226 31.823 -0.009 0.000 0.986 215 V HN 0.407 nan 8.190 nan 0.000 0.467 216 A N 5.070 127.923 122.820 0.056 0.000 2.548 216 A HA 0.259 4.579 4.320 0.000 0.000 0.247 216 A C 0.983 178.468 177.584 -0.165 0.000 1.067 216 A CA 0.223 52.142 52.037 -0.198 0.000 0.757 216 A CB -0.195 18.701 19.000 -0.174 0.000 0.996 216 A HN 0.838 nan 8.150 nan 0.000 0.504 217 I N 0.778 121.208 120.570 -0.233 0.000 2.494 217 I HA 0.055 4.226 4.170 0.000 0.000 0.250 217 I C 1.017 177.127 176.117 -0.013 0.000 1.112 217 I CA 1.219 62.435 61.300 -0.139 0.000 1.438 217 I CB -0.013 37.761 38.000 -0.377 0.000 1.111 217 I HN 0.918 nan 8.210 nan 0.000 0.431 218 E N -0.239 119.913 120.200 -0.079 0.000 2.416 218 E HA 0.313 4.663 4.350 0.000 0.000 0.280 218 E C -1.097 175.477 176.600 -0.044 0.000 1.055 218 E CA -0.905 55.490 56.400 -0.010 0.000 0.825 218 E CB 1.358 31.082 29.700 0.040 0.000 1.312 218 E HN -0.189 nan 8.360 nan 0.000 0.452 219 Q N 1.803 121.599 119.800 -0.007 0.000 2.325 219 Q HA 0.371 4.712 4.340 0.000 0.000 0.270 219 Q C -1.518 174.494 176.000 0.019 0.000 1.020 219 Q CA -0.604 55.196 55.803 -0.005 0.000 0.785 219 Q CB 1.944 30.680 28.738 -0.003 0.000 1.259 219 Q HN 0.663 nan 8.270 nan 0.000 0.452 220 R N 3.431 123.949 120.500 0.030 0.000 2.439 220 R HA 0.429 4.769 4.340 0.000 0.000 0.310 220 R C -0.909 175.407 176.300 0.026 0.000 0.955 220 R CA -0.460 55.660 56.100 0.035 0.000 0.853 220 R CB 1.212 31.553 30.300 0.069 0.000 1.171 220 R HN 0.526 nan 8.270 nan 0.000 0.449 221 R N 2.846 123.352 120.500 0.010 0.000 2.295 221 R HA 0.340 4.681 4.340 0.000 0.000 0.324 221 R C -1.357 174.935 176.300 -0.012 0.000 0.968 221 R CA -0.305 55.800 56.100 0.010 0.000 0.837 221 R CB 1.453 31.755 30.300 0.004 0.000 1.133 221 R HN 0.592 nan 8.270 nan 0.000 0.450 222 S N 4.982 120.688 115.700 0.010 0.000 2.519 222 S HA 0.343 4.813 4.470 0.000 0.000 0.309 222 S C -1.174 173.403 174.600 -0.039 0.000 1.100 222 S CA -0.708 57.452 58.200 -0.067 0.000 1.059 222 S CB 1.577 64.798 63.200 0.036 0.000 1.008 222 S HN 0.542 nan 8.310 nan 0.000 0.478 223 L N 4.369 125.507 121.223 -0.141 0.000 2.294 223 L HA 0.563 4.904 4.340 0.000 0.000 0.283 223 L C -1.806 175.028 176.870 -0.060 0.000 1.015 223 L CA -0.285 54.547 54.840 -0.013 0.000 0.831 223 L CB 0.148 42.202 42.059 -0.008 0.000 1.217 223 L HN 0.603 nan 8.230 nan 0.000 0.420 224 Y N 3.685 124.124 120.300 0.232 0.000 2.360 224 Y HA 0.511 5.062 4.550 0.000 0.000 0.337 224 Y C 0.425 176.485 175.900 0.267 0.000 1.039 224 Y CA -0.590 57.671 58.100 0.268 0.000 1.109 224 Y CB 1.399 40.087 38.460 0.381 0.000 1.201 224 Y HN 0.410 nan 8.280 nan 0.000 0.458 225 R N 1.321 122.018 120.500 0.329 0.000 2.421 225 R HA 0.065 4.406 4.340 0.000 0.000 0.305 225 R C 1.205 177.627 176.300 0.204 0.000 1.039 225 R CA 0.458 56.672 56.100 0.191 0.000 1.003 225 R CB 0.489 30.859 30.300 0.118 0.000 0.959 225 R HN 1.102 nan 8.270 nan 0.000 0.427 226 G N 2.644 111.491 108.800 0.078 0.000 2.432 226 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 226 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 226 G C 0.878 175.790 174.900 0.019 0.000 1.135 226 G CA 0.712 45.788 45.100 -0.041 0.000 0.767 226 G HN 0.736 nan 8.290 nan 0.000 0.550 227 D N -0.247 120.166 120.400 0.021 0.000 2.363 227 D HA -0.003 4.637 4.640 0.000 0.000 0.220 227 D C 1.981 178.295 176.300 0.023 0.000 0.994 227 D CA 0.264 54.273 54.000 0.014 0.000 0.890 227 D CB -0.177 40.625 40.800 0.004 0.000 0.906 227 D HN 0.343 nan 8.370 nan 0.000 0.530 228 R N -1.697 118.832 120.500 0.048 0.000 2.509 228 R HA 0.309 4.649 4.340 0.000 0.000 0.297 228 R C -0.152 176.136 176.300 -0.020 0.000 0.951 228 R CA -0.345 55.767 56.100 0.022 0.000 1.103 228 R CB 0.619 30.941 30.300 0.037 0.000 1.283 228 R HN 0.105 nan 8.270 nan 0.000 0.534 229 M N 0.223 119.828 119.600 0.008 0.000 2.446 229 M HA 0.356 4.836 4.480 0.000 0.000 0.294 229 M C -1.562 174.660 176.300 -0.130 0.000 1.158 229 M CA -0.049 55.139 55.300 -0.188 0.000 0.899 229 M CB 2.574 35.017 32.600 -0.261 0.000 1.687 229 M HN -0.180 nan 8.290 nan 0.000 0.455 230 T N 4.338 118.643 114.554 -0.414 0.000 2.879 230 T HA 0.657 5.007 4.350 0.000 0.000 0.290 230 T C -1.337 172.984 174.700 -0.632 0.000 0.993 230 T CA -0.208 61.717 62.100 -0.291 0.000 0.975 230 T CB 0.537 69.326 68.868 -0.132 0.000 0.981 230 T HN 0.407 nan 8.240 nan 0.000 0.439 231 F N 2.429 122.172 119.950 -0.345 0.000 2.397 231 F HA 0.633 5.160 4.527 0.000 0.000 0.331 231 F C 1.264 176.942 175.800 -0.203 0.000 1.090 231 F CA -0.541 57.225 58.000 -0.390 0.000 1.065 231 F CB 1.604 40.281 39.000 -0.538 0.000 1.184 231 F HN 0.510 nan 8.300 nan 0.000 0.499 232 T N -0.207 114.348 114.554 0.002 0.000 2.907 232 T HA 0.904 5.254 4.350 0.000 0.000 0.292 232 T C -1.055 173.653 174.700 0.013 0.000 1.043 232 T CA -0.934 61.164 62.100 -0.004 0.000 1.003 232 T CB 1.825 70.674 68.868 -0.033 0.000 1.084 232 T HN 0.877 nan 8.240 nan 0.000 0.483 233 A N 1.634 124.459 122.820 0.009 0.000 2.398 233 A HA 0.739 5.059 4.320 0.000 0.000 0.301 233 A C -0.981 176.599 177.584 -0.007 0.000 1.041 233 A CA -0.780 51.263 52.037 0.010 0.000 0.711 233 A CB 1.778 20.785 19.000 0.012 0.000 1.240 233 A HN 0.905 nan 8.150 nan 0.000 0.420 234 V N 3.448 123.359 119.914 -0.006 0.000 2.417 234 V HA 0.584 4.704 4.120 0.000 0.000 0.291 234 V C -0.115 175.945 176.094 -0.056 0.000 1.024 234 V CA -0.113 62.157 62.300 -0.050 0.000 0.861 234 V CB 1.361 33.166 31.823 -0.029 0.000 0.985 234 V HN 0.940 nan 8.190 nan 0.000 0.436 235 M N 4.596 124.114 119.600 -0.136 0.000 2.464 235 M HA 0.581 5.062 4.480 0.000 0.000 0.308 235 M C -1.092 175.055 176.300 -0.255 0.000 1.127 235 M CA -0.562 54.680 55.300 -0.097 0.000 0.913 235 M CB 2.231 34.810 32.600 -0.035 0.000 1.689 235 M HN 0.601 nan 8.290 nan 0.000 0.445 236 H N 0.721 119.798 119.070 0.011 0.000 2.469 236 H HA 0.589 5.145 4.556 0.000 0.000 0.342 236 H C -0.282 175.051 175.328 0.009 0.000 1.115 236 H CA -0.473 55.581 56.048 0.009 0.000 1.204 236 H CB 1.762 31.530 29.762 0.009 0.000 1.492 236 H HN 0.889 nan 8.280 nan 0.000 0.499 242 I N 1.061 121.634 120.570 0.005 0.000 2.406 242 I HA 0.583 4.753 4.170 0.000 0.000 0.290 242 I C -0.139 175.981 176.117 0.005 0.000 0.999 242 I CA -0.921 60.382 61.300 0.005 0.000 1.124 242 I CB 1.784 39.788 38.000 0.008 0.000 1.289 242 I HN 0.786 nan 8.210 nan 0.000 0.441 243 V N 2.884 122.801 119.914 0.004 0.000 3.074 243 V HA 1.004 5.124 4.120 0.000 0.000 0.314 243 V C -0.365 175.730 176.094 0.003 0.000 1.117 243 V CA -0.336 61.965 62.300 0.003 0.000 1.014 243 V CB 1.936 33.760 31.823 0.002 0.000 1.057 243 V HN 0.887 nan 8.190 nan 0.000 0.438 244 S N 0.000 115.702 115.700 0.003 0.000 2.498 244 S HA 0.000 4.470 4.470 0.000 0.000 0.327 244 S CA 0.000 58.202 58.200 0.003 0.000 1.107 244 S CB 0.000 63.202 63.200 0.003 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517