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 1cvj_1_A DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCDENGSKGY GFVHFETQEA AERAIEKMNG DATA SEQUENCE MLLNDRKVFV GRFKSRKER 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.814 177.584 0.383 0.000 1.274 11 A CA 0.000 52.250 52.037 0.355 0.000 0.836 11 A CB 0.000 19.150 19.000 0.250 0.000 0.831 12 S N 0.506 116.431 115.700 0.376 0.000 2.451 12 S HA 0.791 5.261 4.470 0.000 0.000 0.301 12 S C -0.467 174.356 174.600 0.372 0.000 1.116 12 S CA -0.253 58.122 58.200 0.292 0.000 1.093 12 S CB 0.918 64.223 63.200 0.174 0.000 1.017 12 S HN 0.420 nan 8.310 nan 0.000 0.482 13 L N 3.568 124.932 121.223 0.236 0.000 2.365 13 L HA 0.506 4.846 4.340 0.000 0.000 0.273 13 L C -0.917 176.059 176.870 0.177 0.000 1.000 13 L CA -1.001 53.918 54.840 0.133 0.000 0.819 13 L CB 1.379 43.383 42.059 -0.092 0.000 1.284 13 L HN 0.668 nan 8.230 nan 0.000 0.418 14 Y N 3.769 124.124 120.300 0.092 0.000 2.313 14 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 14 Y C -0.767 175.113 175.900 -0.033 0.000 1.071 14 Y CA -0.668 57.471 58.100 0.065 0.000 1.169 14 Y CB 1.558 40.070 38.460 0.088 0.000 1.192 14 Y HN 0.249 nan 8.280 nan 0.000 0.487 15 V N 7.577 127.058 119.914 -0.722 0.000 2.419 15 V HA 0.884 5.004 4.120 0.000 0.000 0.287 15 V C -0.399 175.277 176.094 -0.696 0.000 1.017 15 V CA 0.351 62.315 62.300 -0.560 0.000 0.844 15 V CB 0.639 32.295 31.823 -0.279 0.000 1.011 15 V HN 1.085 nan 8.190 nan 0.000 0.429 16 G N 3.298 111.681 108.800 -0.696 0.000 3.175 16 G HA2 0.622 4.582 3.960 0.000 0.000 0.255 16 G HA3 0.622 4.582 3.960 0.000 0.000 0.255 16 G C -0.413 174.454 174.900 -0.055 0.000 1.352 16 G CA -0.001 44.894 45.100 -0.341 0.000 1.037 16 G HN 0.804 nan 8.290 nan 0.000 0.556 17 D N -1.578 118.849 120.400 0.044 0.000 2.907 17 D HA -0.123 4.517 4.640 0.000 0.000 0.226 17 D C 0.076 176.410 176.300 0.055 0.000 1.141 17 D CA 0.432 54.473 54.000 0.068 0.000 0.779 17 D CB -1.053 39.798 40.800 0.084 0.000 1.095 17 D HN 0.117 nan 8.370 nan 0.000 0.430 18 L N 0.946 122.193 121.223 0.041 0.000 2.417 18 L HA 0.186 4.527 4.340 0.000 0.000 0.268 18 L C 1.097 178.004 176.870 0.062 0.000 1.158 18 L CA 0.048 54.916 54.840 0.047 0.000 0.819 18 L CB 0.671 42.739 42.059 0.015 0.000 1.112 18 L HN 0.160 nan 8.230 nan 0.000 0.458 19 H N 5.517 124.593 119.070 0.010 0.000 2.683 19 H HA 0.121 4.677 4.556 0.000 0.000 0.339 19 H C -1.775 173.557 175.328 0.008 0.000 1.081 19 H CA -1.532 54.523 56.048 0.011 0.000 1.432 19 H CB 1.405 31.171 29.762 0.006 0.000 1.462 19 H HN 0.422 nan 8.280 nan 0.000 0.557 20 P HA -0.134 nan 4.420 nan 0.000 0.231 20 P C 0.065 177.327 177.300 -0.063 0.000 1.154 20 P CA 1.019 63.967 63.100 -0.254 0.000 0.762 20 P CB 0.406 31.931 31.700 -0.291 0.000 0.790 21 D N -1.493 119.018 120.400 0.184 0.000 2.479 21 D HA 0.061 4.701 4.640 0.000 0.000 0.216 21 D C 0.493 176.884 176.300 0.151 0.000 1.110 21 D CA -0.022 54.110 54.000 0.221 0.000 0.841 21 D CB 0.502 41.487 40.800 0.308 0.000 1.040 21 D HN -0.028 nan 8.370 nan 0.000 0.505 22 V N 2.429 122.440 119.914 0.162 0.000 2.694 22 V HA 0.082 4.202 4.120 0.000 0.000 0.306 22 V C 1.150 177.268 176.094 0.041 0.000 1.054 22 V CA 0.462 62.810 62.300 0.080 0.000 1.161 22 V CB 0.706 32.573 31.823 0.073 0.000 0.916 22 V HN 0.237 nan 8.190 nan 0.000 0.490 23 T N 0.711 115.284 114.554 0.031 0.000 2.938 23 T HA 0.430 4.780 4.350 0.000 0.000 0.285 23 T C 0.776 175.492 174.700 0.026 0.000 1.028 23 T CA -0.697 61.415 62.100 0.020 0.000 1.005 23 T CB 1.612 70.491 68.868 0.019 0.000 1.157 23 T HN 0.607 nan 8.240 nan 0.000 0.550 24 E N 0.125 120.334 120.200 0.015 0.000 2.150 24 E HA -0.028 4.322 4.350 0.000 0.000 0.193 24 E C 2.337 178.979 176.600 0.070 0.000 0.985 24 E CA 0.985 57.400 56.400 0.025 0.000 0.814 24 E CB -0.314 29.383 29.700 -0.007 0.000 0.752 24 E HN 0.743 nan 8.360 nan 0.000 0.466 25 A N 1.013 123.867 122.820 0.057 0.000 1.898 25 A HA -0.174 4.146 4.320 0.000 0.000 0.216 25 A C 2.133 179.791 177.584 0.122 0.000 1.181 25 A CA 1.288 53.381 52.037 0.094 0.000 0.620 25 A CB -0.393 18.639 19.000 0.053 0.000 0.819 25 A HN 0.128 nan 8.150 nan 0.000 0.442 26 M N -0.608 119.034 119.600 0.070 0.000 2.229 26 M HA -0.037 4.443 4.480 0.000 0.000 0.264 26 M C 1.968 178.295 176.300 0.046 0.000 1.063 26 M CA 1.093 56.417 55.300 0.040 0.000 1.114 26 M CB -0.417 32.193 32.600 0.017 0.000 1.387 26 M HN 0.339 nan 8.290 nan 0.000 0.420 27 L N -1.506 119.782 121.223 0.107 0.000 2.093 27 L HA -0.198 4.142 4.340 0.000 0.000 0.208 27 L C 2.582 179.605 176.870 0.256 0.000 1.085 27 L CA 1.097 56.063 54.840 0.211 0.000 0.755 27 L CB -0.809 41.393 42.059 0.239 0.000 0.904 27 L HN 0.226 nan 8.230 nan 0.000 0.435 28 Y N 1.515 121.864 120.300 0.083 0.000 2.097 28 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 28 Y C 2.461 178.381 175.900 0.034 0.000 1.152 28 Y CA 1.827 59.959 58.100 0.053 0.000 1.136 28 Y CB -0.350 38.115 38.460 0.008 0.000 0.975 28 Y HN 0.205 nan 8.280 nan 0.000 0.498 29 E N -0.268 119.854 120.200 -0.129 0.000 2.130 29 E HA -0.276 4.074 4.350 0.000 0.000 0.196 29 E C 2.084 178.537 176.600 -0.246 0.000 0.998 29 E CA 1.462 57.727 56.400 -0.224 0.000 0.806 29 E CB -0.197 29.457 29.700 -0.077 0.000 0.738 29 E HN 0.212 nan 8.360 nan 0.000 0.459 30 K N 0.818 121.078 120.400 -0.234 0.000 2.001 30 K HA -0.106 4.214 4.320 0.000 0.000 0.208 30 K C 1.581 177.880 176.600 -0.502 0.000 1.048 30 K CA 1.419 57.459 56.287 -0.410 0.000 0.932 30 K CB -0.298 31.852 32.500 -0.583 0.000 0.715 30 K HN 0.055 nan 8.250 nan 0.000 0.437 31 F N 0.185 120.078 119.950 -0.095 0.000 2.473 31 F HA 0.154 4.681 4.527 0.000 0.000 0.294 31 F C 2.522 178.316 175.800 -0.009 0.000 1.103 31 F CA 0.765 58.764 58.000 -0.003 0.000 1.442 31 F CB -0.799 38.207 39.000 0.010 0.000 1.097 31 F HN 0.038 nan 8.300 nan 0.000 0.547 32 S N 0.938 116.571 115.700 -0.112 0.000 2.389 32 S HA -0.197 4.273 4.470 0.000 0.000 0.231 32 S C -0.412 174.172 174.600 -0.027 0.000 1.052 32 S CA 1.881 59.949 58.200 -0.219 0.000 1.053 32 S CB -1.171 61.567 63.200 -0.771 0.000 0.886 32 S HN 0.129 nan 8.310 nan 0.000 0.456 33 P HA 0.001 nan 4.420 nan 0.000 0.219 33 P C 1.275 178.599 177.300 0.039 0.000 1.146 33 P CA 1.400 64.487 63.100 -0.020 0.000 0.808 33 P CB -0.197 31.466 31.700 -0.062 0.000 0.779 34 A N -1.313 121.578 122.820 0.118 0.000 2.014 34 A HA 0.400 4.720 4.320 0.000 0.000 0.218 34 A C 1.215 178.848 177.584 0.082 0.000 1.163 34 A CA 1.447 53.531 52.037 0.078 0.000 0.652 34 A CB -0.655 18.391 19.000 0.077 0.000 0.808 34 A HN 0.337 nan 8.150 nan 0.000 0.449 35 G N -1.864 107.093 108.800 0.261 0.000 2.321 35 G HA2 0.388 4.348 3.960 0.000 0.000 0.298 35 G HA3 0.388 4.348 3.960 0.000 0.000 0.298 35 G C -3.480 171.627 174.900 0.346 0.000 1.385 35 G CA -0.383 44.864 45.100 0.246 0.000 0.856 35 G HN -0.010 nan 8.290 nan 0.000 0.584 36 P HA 0.366 nan 4.420 nan 0.000 0.268 36 P C -0.285 177.142 177.300 0.212 0.000 1.204 36 P CA 0.127 63.349 63.100 0.203 0.000 0.768 36 P CB 1.117 32.904 31.700 0.145 0.000 0.842 37 I N 3.203 123.843 120.570 0.117 0.000 2.488 37 I HA 0.118 4.288 4.170 0.000 0.000 0.299 37 I C 1.622 177.738 176.117 -0.002 0.000 0.984 37 I CA -0.633 60.649 61.300 -0.031 0.000 1.250 37 I CB 1.748 39.728 38.000 -0.032 0.000 1.389 37 I HN 0.268 nan 8.210 nan 0.000 0.488 38 L N 4.172 125.374 121.223 -0.035 0.000 2.286 38 L HA 0.250 4.590 4.340 0.000 0.000 0.203 38 L C 0.420 177.266 176.870 -0.041 0.000 1.068 38 L CA 0.900 55.732 54.840 -0.013 0.000 0.811 38 L CB 0.259 42.323 42.059 0.009 0.000 0.989 38 L HN 0.790 nan 8.230 nan 0.000 0.467 39 S N -1.408 114.251 115.700 -0.068 0.000 2.586 39 S HA 0.548 5.018 4.470 0.000 0.000 0.277 39 S C -1.316 173.237 174.600 -0.078 0.000 1.131 39 S CA -0.965 57.195 58.200 -0.066 0.000 0.848 39 S CB 0.887 64.061 63.200 -0.042 0.000 1.091 39 S HN -0.074 nan 8.310 nan 0.000 0.453 40 I N 1.447 121.981 120.570 -0.060 0.000 2.647 40 I HA 0.664 4.834 4.170 0.000 0.000 0.295 40 I C -0.148 175.954 176.117 -0.026 0.000 1.078 40 I CA -0.470 60.799 61.300 -0.051 0.000 1.048 40 I CB 2.066 40.050 38.000 -0.028 0.000 1.239 40 I HN 0.952 nan 8.210 nan 0.000 0.421 41 R N 4.540 125.033 120.500 -0.011 0.000 2.508 41 R HA 0.550 4.890 4.340 0.000 0.000 0.283 41 R C -2.204 174.047 176.300 -0.081 0.000 1.120 41 R CA -0.403 55.690 56.100 -0.013 0.000 0.958 41 R CB 2.394 32.723 30.300 0.048 0.000 1.215 41 R HN 0.416 nan 8.270 nan 0.000 0.427 42 V N 4.638 124.484 119.914 -0.114 0.000 2.407 42 V HA 0.272 4.392 4.120 0.000 0.000 0.278 42 V C 0.202 176.160 176.094 -0.228 0.000 1.037 42 V CA -0.544 61.638 62.300 -0.196 0.000 0.900 42 V CB 1.289 33.038 31.823 -0.123 0.000 0.983 42 V HN 0.787 nan 8.190 nan 0.000 0.459 43 C N 6.941 125.989 119.300 -0.420 0.000 2.576 43 C HA 0.554 5.014 4.460 0.000 0.000 0.401 43 C C 0.679 175.540 174.990 -0.215 0.000 1.314 43 C CA -0.710 58.096 59.018 -0.354 0.000 1.855 43 C CB -0.862 26.501 27.740 -0.628 0.000 2.537 43 C HN 0.839 nan 8.230 nan 0.000 0.578 44 R N 1.095 121.533 120.500 -0.103 0.000 2.837 44 R HA 0.391 4.731 4.340 0.000 0.000 0.271 44 R C -1.031 175.260 176.300 -0.016 0.000 0.993 44 R CA -0.817 55.252 56.100 -0.053 0.000 0.931 44 R CB 1.355 31.629 30.300 -0.044 0.000 1.206 44 R HN 0.725 nan 8.270 nan 0.000 0.474 45 D N 1.337 121.736 120.400 -0.002 0.000 2.493 45 D HA -0.076 4.564 4.640 0.000 0.000 0.240 45 D C 1.248 177.553 176.300 0.008 0.000 1.142 45 D CA 0.115 54.122 54.000 0.012 0.000 0.872 45 D CB 0.845 41.653 40.800 0.012 0.000 1.173 45 D HN 0.410 nan 8.370 nan 0.000 0.467 46 M N 4.262 123.871 119.600 0.014 0.000 2.308 46 M HA -0.246 4.234 4.480 0.000 0.000 0.257 46 M C 1.436 177.740 176.300 0.007 0.000 1.070 46 M CA 2.026 57.333 55.300 0.012 0.000 1.080 46 M CB -0.185 32.425 32.600 0.016 0.000 1.274 46 M HN 0.718 nan 8.290 nan 0.000 0.434 47 I N -3.870 116.704 120.570 0.007 0.000 3.039 47 I HA 0.100 4.270 4.170 0.000 0.000 0.270 47 I C 2.143 178.262 176.117 0.003 0.000 1.150 47 I CA 1.554 62.857 61.300 0.005 0.000 1.448 47 I CB -2.321 35.683 38.000 0.006 0.000 1.197 47 I HN 0.481 nan 8.210 nan 0.000 0.450 48 T N -0.999 113.558 114.554 0.004 0.000 3.023 48 T HA -0.005 4.345 4.350 0.000 0.000 0.266 48 T C 1.222 175.922 174.700 0.000 0.000 1.093 48 T CA 0.595 62.697 62.100 0.003 0.000 1.129 48 T CB -0.117 68.754 68.868 0.004 0.000 0.899 48 T HN 0.394 nan 8.240 nan 0.000 0.491 49 R N -0.082 120.417 120.500 -0.001 0.000 3.954 49 R HA -0.132 4.208 4.340 0.000 0.000 0.422 49 R C 0.377 176.671 176.300 -0.010 0.000 1.091 49 R CA 0.870 56.966 56.100 -0.007 0.000 1.168 49 R CB -2.255 28.041 30.300 -0.007 0.000 1.752 49 R HN 0.682 nan 8.270 nan 0.000 0.547 50 R N 2.252 122.748 120.500 -0.006 0.000 2.538 50 R HA 0.084 4.424 4.340 0.000 0.000 0.282 50 R C 0.390 176.681 176.300 -0.014 0.000 1.009 50 R CA 0.820 56.915 56.100 -0.008 0.000 1.063 50 R CB 0.536 30.835 30.300 -0.003 0.000 0.945 50 R HN 0.180 nan 8.270 nan 0.000 0.414 51 S N 3.223 118.909 115.700 -0.024 0.000 2.569 51 S HA -0.004 4.466 4.470 0.000 0.000 0.274 51 S C 1.017 175.607 174.600 -0.016 0.000 1.353 51 S CA -0.259 57.918 58.200 -0.038 0.000 1.023 51 S CB 0.440 63.613 63.200 -0.044 0.000 0.876 51 S HN 0.670 nan 8.310 nan 0.000 0.540 52 L N 3.052 124.263 121.223 -0.020 0.000 2.769 52 L HA 0.312 4.652 4.340 0.000 0.000 0.240 52 L C 1.610 178.593 176.870 0.188 0.000 1.163 52 L CA 0.197 55.091 54.840 0.091 0.000 0.962 52 L CB -0.527 41.628 42.059 0.160 0.000 1.258 52 L HN 1.065 nan 8.230 nan 0.000 0.513 53 G N 1.004 109.848 108.800 0.075 0.000 2.198 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 53 G C -0.089 174.921 174.900 0.184 0.000 1.025 53 G CA 0.796 45.956 45.100 0.100 0.000 0.769 53 G HN 0.593 nan 8.290 nan 0.000 0.507 54 Y N -3.874 116.366 120.300 -0.100 0.000 2.702 54 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 54 Y C -0.477 175.260 175.900 -0.271 0.000 1.203 54 Y CA -0.924 57.042 58.100 -0.223 0.000 1.072 54 Y CB 0.444 38.814 38.460 -0.150 0.000 1.327 54 Y HN 1.293 nan 8.280 nan 0.000 0.456 55 A N 1.020 123.570 122.820 -0.449 0.000 2.609 55 A HA 0.759 5.079 4.320 0.000 0.000 0.291 55 A C -2.562 174.742 177.584 -0.467 0.000 1.096 55 A CA -0.935 50.799 52.037 -0.505 0.000 0.684 55 A CB 1.120 19.953 19.000 -0.279 0.000 1.282 55 A HN 0.692 nan 8.150 nan 0.000 0.412 56 Y N -0.178 120.063 120.300 -0.097 0.000 2.342 56 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 56 Y C 0.071 175.885 175.900 -0.143 0.000 1.067 56 Y CA -0.735 57.331 58.100 -0.056 0.000 1.128 56 Y CB 2.006 40.467 38.460 0.003 0.000 1.200 56 Y HN 0.337 nan 8.280 nan 0.000 0.464 57 V N 4.039 123.925 119.914 -0.047 0.000 2.376 57 V HA 0.323 4.443 4.120 0.000 0.000 0.287 57 V C -0.975 175.026 176.094 -0.155 0.000 1.015 57 V CA -1.204 60.947 62.300 -0.248 0.000 0.834 57 V CB 1.055 32.509 31.823 -0.615 0.000 1.001 57 V HN 0.770 nan 8.190 nan 0.000 0.428 58 N N 4.909 123.522 118.700 -0.144 0.000 2.437 58 N HA 0.596 5.336 4.740 0.000 0.000 0.259 58 N C -0.901 174.535 175.510 -0.122 0.000 0.983 58 N CA -0.390 52.632 53.050 -0.047 0.000 0.937 58 N CB 1.245 39.725 38.487 -0.011 0.000 1.122 58 N HN 0.466 nan 8.380 nan 0.000 0.499 59 F N 0.827 120.801 119.950 0.041 0.000 2.380 59 F HA 0.227 4.754 4.527 -0.000 0.000 0.321 59 F C 1.853 177.686 175.800 0.056 0.000 1.103 59 F CA -0.324 57.707 58.000 0.052 0.000 1.067 59 F CB 1.242 40.277 39.000 0.058 0.000 1.265 59 F HN 0.448 nan 8.300 nan 0.000 0.517 60 Q N -0.330 119.640 119.800 0.283 0.000 2.163 60 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 60 Q C -0.285 175.807 176.000 0.153 0.000 0.954 60 Q CA 0.717 56.621 55.803 0.167 0.000 0.851 60 Q CB 0.245 29.062 28.738 0.132 0.000 0.928 60 Q HN 0.422 nan 8.270 nan 0.000 0.459 61 Q N 0.467 120.372 119.800 0.176 0.000 2.322 61 Q HA 0.181 4.521 4.340 0.000 0.000 0.265 61 Q C -1.965 174.094 176.000 0.099 0.000 0.985 61 Q CA -2.098 53.769 55.803 0.106 0.000 0.849 61 Q CB 1.384 30.164 28.738 0.069 0.000 1.274 61 Q HN 0.044 nan 8.270 nan 0.000 0.449 62 P HA -0.146 nan 4.420 nan 0.000 0.220 62 P C 0.661 178.020 177.300 0.098 0.000 1.148 62 P CA 1.104 64.283 63.100 0.131 0.000 0.803 62 P CB 0.342 32.090 31.700 0.079 0.000 0.782 63 A N -0.338 122.503 122.820 0.035 0.000 2.209 63 A HA -0.105 4.215 4.320 0.000 0.000 0.212 63 A C 1.722 179.257 177.584 -0.082 0.000 1.158 63 A CA 1.301 53.341 52.037 0.005 0.000 0.742 63 A CB -0.712 18.290 19.000 0.004 0.000 0.790 63 A HN 0.070 nan 8.150 nan 0.000 0.472 64 D N -0.410 119.884 120.400 -0.176 0.000 2.369 64 D HA 0.164 4.804 4.640 0.000 0.000 0.231 64 D C 2.297 178.083 176.300 -0.857 0.000 0.967 64 D CA 1.173 54.908 54.000 -0.441 0.000 0.905 64 D CB -0.505 40.047 40.800 -0.414 0.000 1.044 64 D HN 0.307 nan 8.370 nan 0.000 0.487 65 A N 1.301 123.671 122.820 -0.750 0.000 1.883 65 A HA -0.246 4.074 4.320 0.000 0.000 0.217 65 A C 2.090 179.436 177.584 -0.398 0.000 1.186 65 A CA 2.041 53.730 52.037 -0.580 0.000 0.624 65 A CB -0.694 18.391 19.000 0.143 0.000 0.822 65 A HN 0.286 nan 8.150 nan 0.000 0.444 66 E N -0.463 119.670 120.200 -0.112 0.000 2.110 66 E HA -0.251 4.099 4.350 0.000 0.000 0.193 66 E C 2.237 178.743 176.600 -0.157 0.000 0.988 66 E CA 1.321 57.687 56.400 -0.056 0.000 0.804 66 E CB -0.140 29.695 29.700 0.224 0.000 0.745 66 E HN 0.611 nan 8.360 nan 0.000 0.458 67 R N 0.104 120.496 120.500 -0.181 0.000 2.073 67 R HA -0.111 4.229 4.340 0.000 0.000 0.234 67 R C 2.268 178.462 176.300 -0.176 0.000 1.134 67 R CA 1.436 57.441 56.100 -0.158 0.000 0.952 67 R CB -0.380 29.828 30.300 -0.154 0.000 0.850 67 R HN 0.207 nan 8.270 nan 0.000 0.433 68 A N 1.107 123.781 122.820 -0.243 0.000 1.978 68 A HA -0.164 4.156 4.320 0.000 0.000 0.220 68 A C 2.157 179.683 177.584 -0.096 0.000 1.170 68 A CA 1.380 53.365 52.037 -0.086 0.000 0.636 68 A CB -0.606 18.428 19.000 0.057 0.000 0.810 68 A HN 0.489 nan 8.150 nan 0.000 0.448 69 L N -0.958 120.122 121.223 -0.239 0.000 2.156 69 L HA -0.082 4.258 4.340 0.000 0.000 0.208 69 L C 1.508 178.204 176.870 -0.291 0.000 1.095 69 L CA 1.980 56.626 54.840 -0.324 0.000 0.770 69 L CB -0.086 41.636 42.059 -0.561 0.000 0.914 69 L HN 0.426 nan 8.230 nan 0.000 0.439 70 D N -1.886 118.384 120.400 -0.217 0.000 2.336 70 D HA -0.002 4.638 4.640 0.000 0.000 0.228 70 D C 0.943 177.157 176.300 -0.143 0.000 1.120 70 D CA 0.404 54.301 54.000 -0.171 0.000 0.839 70 D CB 0.440 41.185 40.800 -0.091 0.000 0.932 70 D HN 0.156 nan 8.370 nan 0.000 0.509 71 T N -1.271 113.193 114.554 -0.151 0.000 3.304 71 T HA 0.136 4.486 4.350 0.000 0.000 0.269 71 T C 1.210 175.840 174.700 -0.117 0.000 0.895 71 T CA -0.112 61.922 62.100 -0.111 0.000 0.948 71 T CB 0.210 69.027 68.868 -0.084 0.000 1.242 71 T HN 0.039 nan 8.240 nan 0.000 0.522 72 M N 1.388 120.913 119.600 -0.125 0.000 2.383 72 M HA 0.323 4.803 4.480 0.000 0.000 0.247 72 M C 0.234 176.429 176.300 -0.175 0.000 1.117 72 M CA -0.183 55.036 55.300 -0.135 0.000 0.995 72 M CB 0.103 32.622 32.600 -0.135 0.000 1.480 72 M HN -0.005 nan 8.290 nan 0.000 0.485 73 N N 0.908 119.426 118.700 -0.304 0.000 2.454 73 N HA 0.020 4.760 4.740 0.000 0.000 0.254 73 N C 0.383 175.581 175.510 -0.520 0.000 1.228 73 N CA 0.886 53.566 53.050 -0.617 0.000 0.900 73 N CB 0.222 38.067 38.487 -1.071 0.000 1.089 73 N HN 0.350 nan 8.380 nan 0.000 0.449 74 F N -2.006 117.911 119.950 -0.055 0.000 2.705 74 F HA -0.323 4.205 4.527 0.000 0.000 0.413 74 F C 0.479 176.251 175.800 -0.047 0.000 0.588 74 F CA 0.330 58.304 58.000 -0.045 0.000 1.187 74 F CB -1.141 37.829 39.000 -0.050 0.000 1.737 74 F HN 0.359 nan 8.300 nan 0.000 0.285 75 D N 1.596 122.028 120.400 0.053 0.000 2.449 75 D HA 0.280 4.920 4.640 0.000 0.000 0.236 75 D C 0.287 176.590 176.300 0.004 0.000 1.149 75 D CA 0.354 54.353 54.000 -0.001 0.000 0.878 75 D CB 0.980 41.726 40.800 -0.089 0.000 1.198 75 D HN -0.092 nan 8.370 nan 0.000 0.446 76 V N 3.176 123.086 119.914 -0.007 0.000 2.509 76 V HA 0.369 4.489 4.120 0.000 0.000 0.284 76 V C 0.606 176.680 176.094 -0.032 0.000 1.047 76 V CA -0.447 61.850 62.300 -0.006 0.000 0.952 76 V CB 0.962 32.781 31.823 -0.006 0.000 0.988 76 V HN 0.315 nan 8.190 nan 0.000 0.469 77 I N 3.598 124.156 120.570 -0.021 0.000 2.582 77 I HA 0.390 4.560 4.170 0.000 0.000 0.292 77 I C 0.406 176.503 176.117 -0.033 0.000 1.066 77 I CA -1.018 60.262 61.300 -0.034 0.000 1.053 77 I CB 2.050 40.036 38.000 -0.024 0.000 1.241 77 I HN 0.597 nan 8.210 nan 0.000 0.421 78 K N 4.112 124.465 120.400 -0.078 0.000 3.139 78 K HA -0.280 4.040 4.320 0.000 0.000 0.261 78 K C 0.928 177.426 176.600 -0.169 0.000 0.895 78 K CA 0.827 57.009 56.287 -0.174 0.000 0.664 78 K CB -1.238 31.090 32.500 -0.286 0.000 1.388 78 K HN 1.208 nan 8.250 nan 0.000 0.472 79 G N -0.819 107.936 108.800 -0.076 0.000 2.217 79 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 79 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 79 G C -0.110 174.801 174.900 0.018 0.000 0.990 79 G CA 0.674 45.756 45.100 -0.031 0.000 0.627 79 G HN 0.298 nan 8.290 nan 0.000 0.522 80 K N 0.775 121.199 120.400 0.039 0.000 2.259 80 K HA 0.669 4.989 4.320 0.000 0.000 0.249 80 K C -2.834 173.797 176.600 0.053 0.000 0.942 80 K CA -2.212 54.110 56.287 0.059 0.000 0.816 80 K CB 2.227 34.784 32.500 0.094 0.000 1.155 80 K HN -0.031 nan 8.250 nan 0.000 0.428 81 P HA 0.076 nan 4.420 nan 0.000 0.282 81 P C -0.880 176.486 177.300 0.111 0.000 1.262 81 P CA -0.731 62.426 63.100 0.095 0.000 0.773 81 P CB 0.774 32.535 31.700 0.102 0.000 0.879 82 V N 2.127 122.096 119.914 0.092 0.000 2.498 82 V HA 0.437 4.557 4.120 0.000 0.000 0.279 82 V C 0.247 176.376 176.094 0.057 0.000 1.048 82 V CA -0.606 61.728 62.300 0.058 0.000 0.967 82 V CB 0.960 32.805 31.823 0.036 0.000 0.988 82 V HN 0.382 nan 8.190 nan 0.000 0.473 83 R N 4.509 125.040 120.500 0.051 0.000 2.229 83 R HA 0.671 5.011 4.340 0.000 0.000 0.328 83 R C -0.970 175.305 176.300 -0.040 0.000 1.009 83 R CA -0.550 55.589 56.100 0.064 0.000 0.864 83 R CB 0.881 31.280 30.300 0.165 0.000 1.085 83 R HN 0.892 nan 8.270 nan 0.000 0.453 84 I N 6.502 126.998 120.570 -0.123 0.000 2.433 84 I HA 0.405 4.575 4.170 0.000 0.000 0.292 84 I C -0.091 175.965 176.117 -0.102 0.000 1.001 84 I CA -0.791 60.427 61.300 -0.137 0.000 1.119 84 I CB 1.802 39.683 38.000 -0.198 0.000 1.289 84 I HN 0.590 nan 8.210 nan 0.000 0.438 85 M N 2.684 122.291 119.600 0.011 0.000 2.622 85 M HA 0.520 5.000 4.480 0.000 0.000 0.276 85 M C -1.789 174.530 176.300 0.032 0.000 1.265 85 M CA -0.838 54.461 55.300 -0.001 0.000 0.850 85 M CB 1.600 34.270 32.600 0.116 0.000 1.720 85 M HN 0.316 nan 8.290 nan 0.000 0.465 86 W N 1.418 122.769 121.300 0.085 0.000 2.223 86 W HA 0.319 4.979 4.660 -0.000 0.000 0.334 86 W C 0.977 177.567 176.519 0.117 0.000 1.334 86 W CA 0.367 57.762 57.345 0.084 0.000 1.246 86 W CB 0.526 30.014 29.460 0.046 0.000 1.184 86 W HN 0.713 nan 8.180 nan 0.000 0.563 87 S N 2.573 118.537 115.700 0.440 0.000 2.552 87 S HA -0.010 4.460 4.470 0.000 0.000 0.289 87 S C -0.199 174.534 174.600 0.221 0.000 1.304 87 S CA 0.084 58.499 58.200 0.358 0.000 1.063 87 S CB 0.527 63.932 63.200 0.341 0.000 0.848 87 S HN 0.414 nan 8.310 nan 0.000 0.499 88 Q N 3.735 123.617 119.800 0.137 0.000 3.660 88 Q HA 0.302 4.642 4.340 0.000 0.000 0.194 88 Q C 0.072 176.080 176.000 0.012 0.000 0.872 88 Q CA -0.196 55.639 55.803 0.052 0.000 0.756 88 Q CB 0.171 28.921 28.738 0.020 0.000 1.443 88 Q HN 0.804 nan 8.270 nan 0.000 0.460 89 R N 0.432 120.957 120.500 0.041 0.000 2.328 89 R HA 0.024 4.364 4.340 0.000 0.000 0.207 89 R C -0.005 176.295 176.300 -0.001 0.000 1.056 89 R CA 0.614 56.736 56.100 0.037 0.000 1.016 89 R CB 0.326 30.663 30.300 0.062 0.000 0.872 89 R HN 0.370 nan 8.270 nan 0.000 0.471 90 D N 1.463 121.855 120.400 -0.012 0.000 2.347 90 D HA 0.068 4.708 4.640 0.000 0.000 0.235 90 D C -1.434 174.846 176.300 -0.034 0.000 1.149 90 D CA -2.348 51.642 54.000 -0.017 0.000 0.850 90 D CB 1.481 42.273 40.800 -0.013 0.000 1.061 90 D HN -0.025 nan 8.370 nan 0.000 0.487 91 P HA -0.114 nan 4.420 nan 0.000 0.234 91 P C 1.191 178.476 177.300 -0.025 0.000 1.167 91 P CA 0.336 63.407 63.100 -0.048 0.000 0.763 91 P CB 0.240 31.911 31.700 -0.049 0.000 0.835 92 S N 1.074 116.766 115.700 -0.013 0.000 2.380 92 S HA -0.236 4.234 4.470 0.000 0.000 0.229 92 S C 2.040 176.652 174.600 0.020 0.000 1.050 92 S CA 1.124 59.326 58.200 0.003 0.000 1.100 92 S CB -1.743 61.459 63.200 0.004 0.000 0.984 92 S HN 0.114 nan 8.310 nan 0.000 0.434 93 L N 1.425 122.658 121.223 0.018 0.000 1.989 93 L HA -0.159 4.181 4.340 0.000 0.000 0.211 93 L C 3.158 180.113 176.870 0.141 0.000 1.071 93 L CA 1.823 56.701 54.840 0.063 0.000 0.749 93 L CB -0.411 41.642 42.059 -0.009 0.000 0.890 93 L HN 0.384 nan 8.230 nan 0.000 0.431 94 R N -0.227 120.315 120.500 0.070 0.000 2.096 94 R HA -0.260 4.080 4.340 0.000 0.000 0.240 94 R C 2.303 178.613 176.300 0.018 0.000 1.139 94 R CA 1.844 57.980 56.100 0.060 0.000 0.952 94 R CB -0.405 29.868 30.300 -0.046 0.000 0.854 94 R HN 0.321 nan 8.270 nan 0.000 0.436 95 K N 0.967 121.373 120.400 0.010 0.000 2.209 95 K HA -0.089 4.231 4.320 0.000 0.000 0.204 95 K C 1.497 178.121 176.600 0.040 0.000 1.048 95 K CA 1.631 57.927 56.287 0.014 0.000 0.940 95 K CB 0.062 32.566 32.500 0.007 0.000 0.729 95 K HN 0.193 nan 8.250 nan 0.000 0.451 96 S N -0.642 115.090 115.700 0.053 0.000 2.614 96 S HA 0.126 4.596 4.470 0.000 0.000 0.230 96 S C 0.991 175.635 174.600 0.073 0.000 0.952 96 S CA 0.120 58.357 58.200 0.062 0.000 0.949 96 S CB 0.240 63.477 63.200 0.062 0.000 0.786 96 S HN 0.380 nan 8.310 nan 0.000 0.478 97 G N 2.000 110.830 108.800 0.049 0.000 2.425 97 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 97 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 97 G C 0.934 175.812 174.900 -0.038 0.000 0.837 97 G CA 0.765 45.819 45.100 -0.077 0.000 0.961 97 G HN 1.343 nan 8.290 nan 0.000 0.496 98 V N -2.298 117.669 119.914 0.087 0.000 2.453 98 V HA 0.189 4.309 4.120 0.000 0.000 0.247 98 V C 2.230 178.392 176.094 0.114 0.000 1.048 98 V CA 2.301 64.660 62.300 0.098 0.000 1.049 98 V CB -0.412 31.475 31.823 0.107 0.000 0.672 98 V HN 0.608 nan 8.190 nan 0.000 0.457 99 G N 0.658 109.603 108.800 0.241 0.000 3.371 99 G HA2 0.114 4.074 3.960 0.000 0.000 0.248 99 G HA3 0.114 4.074 3.960 0.000 0.000 0.248 99 G C 0.230 175.224 174.900 0.157 0.000 1.161 99 G CA -0.129 45.151 45.100 0.299 0.000 0.796 99 G HN 0.511 nan 8.290 nan 0.000 0.539 100 N N 1.130 119.648 118.700 -0.305 0.000 2.419 100 N HA 0.419 5.159 4.740 0.000 0.000 0.264 100 N C -0.025 175.510 175.510 0.042 0.000 1.031 100 N CA -0.648 52.185 53.050 -0.362 0.000 0.951 100 N CB 0.901 38.924 38.487 -0.774 0.000 1.101 100 N HN 0.318 nan 8.380 nan 0.000 0.488 101 I N -0.583 120.058 120.570 0.118 0.000 2.750 101 I HA 0.660 4.830 4.170 0.000 0.000 0.308 101 I C -1.091 175.218 176.117 0.320 0.000 1.016 101 I CA -1.029 60.386 61.300 0.192 0.000 1.098 101 I CB 1.696 39.759 38.000 0.106 0.000 1.279 101 I HN 0.297 nan 8.210 nan 0.000 0.454 102 F N 5.810 125.864 119.950 0.173 0.000 2.495 102 F HA 0.700 5.227 4.527 0.000 0.000 0.327 102 F C -1.111 174.710 175.800 0.034 0.000 1.103 102 F CA -0.961 57.191 58.000 0.253 0.000 0.949 102 F CB 1.468 40.701 39.000 0.389 0.000 1.142 102 F HN 0.232 nan 8.300 nan 0.000 0.457 103 I N 5.656 125.783 120.570 -0.739 0.000 2.436 103 I HA 0.426 4.596 4.170 0.000 0.000 0.289 103 I C -0.618 175.084 176.117 -0.693 0.000 1.010 103 I CA -0.820 60.150 61.300 -0.550 0.000 1.098 103 I CB 1.429 39.223 38.000 -0.345 0.000 1.266 103 I HN 0.622 nan 8.210 nan 0.000 0.434 104 K N 4.035 124.277 120.400 -0.263 0.000 2.328 104 K HA 0.405 4.725 4.320 0.000 0.000 0.246 104 K C -0.289 176.340 176.600 0.049 0.000 0.955 104 K CA -0.641 55.603 56.287 -0.071 0.000 0.817 104 K CB 1.296 33.929 32.500 0.222 0.000 1.208 104 K HN 0.559 nan 8.250 nan 0.000 0.432 105 N N 1.621 120.351 118.700 0.049 0.000 2.806 105 N HA -0.162 4.578 4.740 0.000 0.000 0.248 105 N C -1.414 174.118 175.510 0.036 0.000 1.081 105 N CA 0.296 53.377 53.050 0.051 0.000 0.680 105 N CB -1.002 37.526 38.487 0.068 0.000 0.941 105 N HN 0.457 nan 8.380 nan 0.000 0.554 106 L N -0.169 121.066 121.223 0.020 0.000 2.418 106 L HA 0.335 4.675 4.340 0.000 0.000 0.265 106 L C 1.569 178.443 176.870 0.007 0.000 1.143 106 L CA 0.533 55.377 54.840 0.006 0.000 0.809 106 L CB 0.498 42.540 42.059 -0.028 0.000 1.124 106 L HN 0.440 nan 8.230 nan 0.000 0.456 107 D N 1.813 122.217 120.400 0.005 0.000 2.396 107 D HA 0.245 4.885 4.640 0.000 0.000 0.255 107 D C 1.408 177.705 176.300 -0.004 0.000 1.224 107 D CA 0.856 54.858 54.000 0.004 0.000 0.894 107 D CB -0.216 40.587 40.800 0.005 0.000 0.939 107 D HN 0.753 nan 8.370 nan 0.000 0.506 108 K N -0.301 120.093 120.400 -0.010 0.000 6.293 108 K HA -0.368 3.952 4.320 0.000 0.000 0.415 108 K C 2.107 178.694 176.600 -0.022 0.000 0.536 108 K CA 3.078 59.355 56.287 -0.017 0.000 1.684 108 K CB -2.891 29.605 32.500 -0.007 0.000 1.202 108 K HN 1.521 nan 8.250 nan 0.000 0.733 109 S N 0.069 115.760 115.700 -0.016 0.000 2.603 109 S HA 0.308 4.778 4.470 0.000 0.000 0.229 109 S C 0.834 175.419 174.600 -0.024 0.000 0.972 109 S CA 0.544 58.734 58.200 -0.017 0.000 0.935 109 S CB -0.395 62.799 63.200 -0.010 0.000 0.769 109 S HN 0.663 nan 8.310 nan 0.000 0.536 110 I N 3.705 124.257 120.570 -0.029 0.000 2.312 110 I HA 0.292 4.462 4.170 0.000 0.000 0.291 110 I C -0.550 175.525 176.117 -0.070 0.000 1.031 110 I CA -0.665 60.612 61.300 -0.038 0.000 1.293 110 I CB 0.751 38.736 38.000 -0.024 0.000 1.403 110 I HN 0.291 nan 8.210 nan 0.000 0.484 111 D N 5.083 125.430 120.400 -0.088 0.000 2.414 111 D HA 0.247 4.887 4.640 0.000 0.000 0.241 111 D C 0.613 176.779 176.300 -0.224 0.000 1.008 111 D CA -0.793 53.122 54.000 -0.142 0.000 1.001 111 D CB 0.460 41.186 40.800 -0.124 0.000 1.277 111 D HN 0.217 nan 8.370 nan 0.000 0.538 112 N N 0.475 118.952 118.700 -0.372 0.000 2.064 112 N HA -0.267 4.473 4.740 0.000 0.000 0.200 112 N C 1.282 176.350 175.510 -0.736 0.000 1.028 112 N CA 1.898 54.527 53.050 -0.701 0.000 0.880 112 N CB -0.381 37.331 38.487 -1.292 0.000 1.062 112 N HN 0.426 nan 8.380 nan 0.000 0.454 113 K N 1.386 121.362 120.400 -0.707 0.000 2.000 113 K HA -0.078 4.242 4.320 0.000 0.000 0.218 113 K C 2.186 178.777 176.600 -0.013 0.000 1.053 113 K CA 1.584 57.742 56.287 -0.215 0.000 0.946 113 K CB -1.046 31.435 32.500 -0.031 0.000 0.723 113 K HN 0.291 nan 8.250 nan 0.000 0.446 114 A N 0.969 123.765 122.820 -0.041 0.000 1.917 114 A HA -0.180 4.140 4.320 0.000 0.000 0.219 114 A C 2.208 179.827 177.584 0.060 0.000 1.182 114 A CA 1.772 53.819 52.037 0.016 0.000 0.633 114 A CB -0.737 18.257 19.000 -0.010 0.000 0.819 114 A HN 0.263 nan 8.150 nan 0.000 0.448 115 L N -1.850 119.388 121.223 0.025 0.000 2.093 115 L HA -0.103 4.237 4.340 0.000 0.000 0.208 115 L C 2.234 179.235 176.870 0.218 0.000 1.085 115 L CA 2.206 57.114 54.840 0.113 0.000 0.755 115 L CB -0.968 41.086 42.059 -0.007 0.000 0.904 115 L HN 0.527 nan 8.230 nan 0.000 0.435 116 Y N 0.590 120.924 120.300 0.056 0.000 2.145 116 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 116 Y C 2.292 178.301 175.900 0.182 0.000 1.145 116 Y CA 2.167 60.356 58.100 0.148 0.000 1.148 116 Y CB -0.269 38.325 38.460 0.224 0.000 0.981 116 Y HN 0.352 nan 8.280 nan 0.000 0.507 117 D N -1.088 119.477 120.400 0.274 0.000 2.123 117 D HA -0.215 4.425 4.640 0.000 0.000 0.196 117 D C 2.090 178.425 176.300 0.058 0.000 0.992 117 D CA 1.929 56.028 54.000 0.164 0.000 0.833 117 D CB -0.719 40.175 40.800 0.156 0.000 0.954 117 D HN 0.396 nan 8.370 nan 0.000 0.455 118 T N -0.601 113.994 114.554 0.068 0.000 2.777 118 T HA -0.125 4.226 4.350 0.000 0.000 0.266 118 T C 1.576 176.224 174.700 -0.087 0.000 1.040 118 T CA 0.873 62.947 62.100 -0.044 0.000 1.141 118 T CB -0.196 68.621 68.868 -0.086 0.000 0.868 118 T HN 0.019 nan 8.240 nan 0.000 0.444 119 F N 1.254 121.278 119.950 0.123 0.000 2.714 119 F HA 0.229 4.756 4.527 0.000 0.000 0.294 119 F C 2.704 178.690 175.800 0.310 0.000 1.120 119 F CA 0.538 58.733 58.000 0.325 0.000 1.398 119 F CB -0.233 38.886 39.000 0.198 0.000 1.120 119 F HN 0.222 nan 8.300 nan 0.000 0.589 120 S N 0.647 116.385 115.700 0.064 0.000 2.420 120 S HA -0.256 4.214 4.470 0.000 0.000 0.237 120 S C 2.264 176.918 174.600 0.091 0.000 1.023 120 S CA 0.973 59.112 58.200 -0.102 0.000 0.991 120 S CB -0.788 62.153 63.200 -0.431 0.000 0.792 120 S HN 0.263 nan 8.310 nan 0.000 0.488 121 A N 1.099 123.940 122.820 0.035 0.000 1.978 121 A HA 0.069 4.389 4.320 0.000 0.000 0.220 121 A C 1.767 179.263 177.584 -0.147 0.000 1.170 121 A CA 1.380 53.340 52.037 -0.130 0.000 0.636 121 A CB -1.090 17.706 19.000 -0.340 0.000 0.810 121 A HN 0.620 nan 8.150 nan 0.000 0.448 122 F N -0.553 119.464 119.950 0.110 0.000 2.699 122 F HA 0.347 4.874 4.527 0.000 0.000 0.298 122 F C 1.505 177.334 175.800 0.047 0.000 1.154 122 F CA 0.818 58.839 58.000 0.036 0.000 1.457 122 F CB -0.250 38.704 39.000 -0.077 0.000 1.106 122 F HN 0.473 nan 8.300 nan 0.000 0.585 123 G N -0.366 108.631 108.800 0.330 0.000 2.369 123 G HA2 -0.061 3.899 3.960 0.000 0.000 0.307 123 G HA3 -0.061 3.899 3.960 0.000 0.000 0.307 123 G C -1.334 173.784 174.900 0.363 0.000 1.327 123 G CA -1.304 43.966 45.100 0.283 0.000 0.963 123 G HN 0.070 nan 8.290 nan 0.000 0.590 124 N N -0.053 118.816 118.700 0.283 0.000 2.440 124 N HA 0.356 5.096 4.740 0.000 0.000 0.265 124 N C 0.194 175.862 175.510 0.263 0.000 1.239 124 N CA 0.191 53.389 53.050 0.247 0.000 0.909 124 N CB 0.897 39.503 38.487 0.199 0.000 1.066 124 N HN 0.745 nan 8.380 nan 0.000 0.474 125 I N 1.124 121.781 120.570 0.144 0.000 2.359 125 I HA 0.202 4.372 4.170 0.000 0.000 0.294 125 I C 0.161 176.333 176.117 0.092 0.000 0.987 125 I CA -0.409 60.876 61.300 -0.025 0.000 1.225 125 I CB 1.041 38.868 38.000 -0.288 0.000 1.366 125 I HN 0.332 nan 8.210 nan 0.000 0.466 126 L N 3.892 125.140 121.223 0.042 0.000 2.095 126 L HA 0.258 4.598 4.340 0.000 0.000 0.204 126 L C 1.028 177.930 176.870 0.054 0.000 1.080 126 L CA 1.216 56.077 54.840 0.035 0.000 0.759 126 L CB -1.034 40.958 42.059 -0.111 0.000 0.914 126 L HN 0.888 nan 8.230 nan 0.000 0.439 127 S N -1.424 114.311 115.700 0.059 0.000 2.562 127 S HA 0.537 5.007 4.470 0.000 0.000 0.274 127 S C -0.896 173.770 174.600 0.111 0.000 1.160 127 S CA -0.981 57.278 58.200 0.098 0.000 0.933 127 S CB 0.701 63.941 63.200 0.066 0.000 1.100 127 S HN 0.286 nan 8.310 nan 0.000 0.468 128 C N 3.187 122.597 119.300 0.183 0.000 2.898 128 C HA 0.952 5.412 4.460 0.000 0.000 0.304 128 C C -1.110 173.990 174.990 0.184 0.000 1.237 128 C CA -0.670 58.439 59.018 0.151 0.000 1.529 128 C CB 0.967 28.787 27.740 0.132 0.000 2.021 128 C HN 1.085 nan 8.230 nan 0.000 0.474 129 K N 2.355 122.817 120.400 0.102 0.000 2.571 129 K HA 0.565 4.885 4.320 0.000 0.000 0.252 129 K C -1.969 174.577 176.600 -0.090 0.000 0.956 129 K CA -0.396 55.924 56.287 0.055 0.000 0.822 129 K CB 2.210 34.797 32.500 0.146 0.000 1.286 129 K HN 0.731 nan 8.250 nan 0.000 0.439 130 V N 4.663 124.477 119.914 -0.167 0.000 2.364 130 V HA 0.190 4.310 4.120 0.000 0.000 0.272 130 V C 0.101 176.046 176.094 -0.249 0.000 1.036 130 V CA -0.693 61.456 62.300 -0.253 0.000 0.880 130 V CB 1.253 32.947 31.823 -0.215 0.000 0.991 130 V HN 0.541 nan 8.190 nan 0.000 0.460 131 V N 6.536 126.211 119.914 -0.397 0.000 2.583 131 V HA 0.562 4.682 4.120 0.000 0.000 0.287 131 V C -0.097 175.836 176.094 -0.269 0.000 1.051 131 V CA 0.030 62.137 62.300 -0.323 0.000 1.010 131 V CB 0.818 32.383 31.823 -0.431 0.000 0.988 131 V HN 0.984 nan 8.190 nan 0.000 0.478 132 C N 3.702 122.923 119.300 -0.131 0.000 2.971 132 C HA 0.937 5.397 4.460 0.000 0.000 0.310 132 C C 0.168 175.143 174.990 -0.025 0.000 1.285 132 C CA 0.036 59.008 59.018 -0.077 0.000 1.593 132 C CB 1.063 28.767 27.740 -0.060 0.000 2.076 132 C HN 1.197 nan 8.230 nan 0.000 0.472 133 D N -0.764 119.634 120.400 -0.005 0.000 2.857 133 D HA 0.572 5.212 4.640 0.000 0.000 0.227 133 D C 0.689 176.999 176.300 0.016 0.000 1.192 133 D CA 0.547 54.557 54.000 0.017 0.000 0.857 133 D CB 0.957 41.777 40.800 0.033 0.000 1.645 133 D HN 1.162 nan 8.370 nan 0.000 0.482 134 E N -0.854 119.358 120.200 0.021 0.000 2.628 134 E HA -0.443 3.907 4.350 0.000 0.000 0.255 134 E C 1.671 178.279 176.600 0.012 0.000 1.118 134 E CA 3.586 59.997 56.400 0.018 0.000 1.303 134 E CB -2.118 27.595 29.700 0.022 0.000 1.142 134 E HN 1.844 nan 8.360 nan 0.000 0.450 135 N N 0.385 119.093 118.700 0.013 0.000 2.362 135 N HA 0.467 5.207 4.740 0.000 0.000 0.204 135 N C 1.699 177.211 175.510 0.004 0.000 1.166 135 N CA 1.163 54.219 53.050 0.010 0.000 0.831 135 N CB -0.388 38.107 38.487 0.014 0.000 1.008 135 N HN 1.778 nan 8.380 nan 0.000 0.472 136 G N -0.736 108.063 108.800 -0.001 0.000 2.508 136 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 136 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 136 G C 0.930 175.815 174.900 -0.025 0.000 1.287 136 G CA 0.544 45.637 45.100 -0.012 0.000 0.916 136 G HN 1.027 nan 8.290 nan 0.000 0.574 137 S N 0.777 116.456 115.700 -0.035 0.000 2.523 137 S HA -0.047 4.423 4.470 0.000 0.000 0.264 137 S C 2.581 177.141 174.600 -0.066 0.000 0.978 137 S CA 3.088 61.253 58.200 -0.059 0.000 0.963 137 S CB -1.243 61.927 63.200 -0.049 0.000 0.737 137 S HN 2.534 nan 8.310 nan 0.000 0.528 138 K N -1.358 119.026 120.400 -0.026 0.000 3.065 138 K HA -0.314 4.006 4.320 0.000 0.000 0.290 138 K C 2.232 178.888 176.600 0.093 0.000 1.093 138 K CA 2.580 58.881 56.287 0.023 0.000 0.884 138 K CB -2.786 29.712 32.500 -0.004 0.000 1.254 138 K HN 1.932 nan 8.250 nan 0.000 0.421 139 G N -3.005 105.812 108.800 0.028 0.000 2.358 139 G HA2 -0.076 3.884 3.960 0.000 0.000 0.224 139 G HA3 -0.076 3.884 3.960 0.000 0.000 0.224 139 G C 0.461 175.414 174.900 0.088 0.000 1.073 139 G CA 0.885 46.038 45.100 0.088 0.000 0.635 139 G HN 2.257 nan 8.290 nan 0.000 0.509 140 Y N -1.093 119.105 120.300 -0.171 0.000 2.833 140 Y HA 0.866 5.416 4.550 0.000 0.000 0.319 140 Y C 0.603 176.246 175.900 -0.428 0.000 1.254 140 Y CA -1.074 56.821 58.100 -0.341 0.000 1.138 140 Y CB 0.855 39.063 38.460 -0.419 0.000 1.352 140 Y HN 1.327 nan 8.280 nan 0.000 0.546 141 G N -0.682 107.695 108.800 -0.704 0.000 2.320 141 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 141 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 141 G C -2.315 172.002 174.900 -0.973 0.000 1.306 141 G CA -1.060 43.489 45.100 -0.918 0.000 0.836 141 G HN 0.637 nan 8.290 nan 0.000 0.517 142 F N -1.286 118.613 119.950 -0.085 0.000 2.640 142 F HA 0.837 5.364 4.527 0.000 0.000 0.324 142 F C -0.091 175.589 175.800 -0.199 0.000 1.077 142 F CA -1.281 56.662 58.000 -0.095 0.000 0.965 142 F CB 2.390 41.361 39.000 -0.048 0.000 1.351 142 F HN 0.622 nan 8.300 nan 0.000 0.487 143 V N 0.414 120.303 119.914 -0.042 0.000 2.610 143 V HA 0.350 4.470 4.120 0.000 0.000 0.288 143 V C -1.772 174.190 176.094 -0.221 0.000 1.055 143 V CA -0.224 61.935 62.300 -0.235 0.000 0.902 143 V CB 0.991 32.480 31.823 -0.555 0.000 1.030 143 V HN 0.933 nan 8.190 nan 0.000 0.448 144 H N 6.382 125.331 119.070 -0.203 0.000 2.846 144 H HA 0.489 5.045 4.556 0.000 0.000 0.278 144 H C -0.614 174.640 175.328 -0.123 0.000 1.117 144 H CA -0.504 55.476 56.048 -0.114 0.000 1.406 144 H CB 0.532 30.241 29.762 -0.089 0.000 1.445 144 H HN 0.644 nan 8.280 nan 0.000 0.469 145 F N 2.287 122.414 119.950 0.295 0.000 2.382 145 F HA 0.004 4.531 4.527 0.000 0.000 0.331 145 F C 1.860 177.750 175.800 0.149 0.000 1.121 145 F CA -0.157 57.952 58.000 0.182 0.000 1.183 145 F CB 0.925 40.008 39.000 0.139 0.000 1.207 145 F HN 0.660 nan 8.300 nan 0.000 0.555 146 E N 0.179 120.547 120.200 0.280 0.000 2.338 146 E HA -0.076 4.274 4.350 0.000 0.000 0.197 146 E C -0.314 176.377 176.600 0.152 0.000 1.007 146 E CA 0.817 57.301 56.400 0.140 0.000 0.849 146 E CB 0.236 30.011 29.700 0.125 0.000 0.774 146 E HN 0.592 nan 8.360 nan 0.000 0.506 147 T N 0.494 115.174 114.554 0.210 0.000 2.886 147 T HA 0.074 4.424 4.350 0.000 0.000 0.292 147 T C 0.256 175.028 174.700 0.119 0.000 1.012 147 T CA -0.694 61.486 62.100 0.135 0.000 0.982 147 T CB 1.800 70.723 68.868 0.092 0.000 1.018 147 T HN 0.192 nan 8.240 nan 0.000 0.451 148 Q N 1.070 120.922 119.800 0.087 0.000 2.472 148 Q HA 0.098 4.438 4.340 0.000 0.000 0.208 148 Q C 1.655 177.653 176.000 -0.003 0.000 0.958 148 Q CA 1.097 56.935 55.803 0.058 0.000 0.932 148 Q CB -0.198 28.577 28.738 0.062 0.000 1.007 148 Q HN 0.766 nan 8.270 nan 0.000 0.508 149 E N 1.722 121.918 120.200 -0.007 0.000 2.076 149 E HA 0.056 4.406 4.350 0.000 0.000 0.190 149 E C 2.037 178.584 176.600 -0.088 0.000 0.979 149 E CA 1.096 57.479 56.400 -0.028 0.000 0.807 149 E CB -0.631 29.066 29.700 -0.004 0.000 0.761 149 E HN 0.607 nan 8.360 nan 0.000 0.454 150 A N 1.149 123.891 122.820 -0.130 0.000 1.877 150 A HA 0.215 4.535 4.320 0.000 0.000 0.216 150 A C 2.859 180.041 177.584 -0.670 0.000 1.186 150 A CA 2.622 54.461 52.037 -0.331 0.000 0.620 150 A CB -0.879 17.931 19.000 -0.317 0.000 0.822 150 A HN 1.020 nan 8.150 nan 0.000 0.443 151 A N -0.249 122.241 122.820 -0.550 0.000 1.908 151 A HA -0.231 4.089 4.320 0.000 0.000 0.218 151 A C 1.905 179.330 177.584 -0.265 0.000 1.181 151 A CA 1.900 53.700 52.037 -0.395 0.000 0.627 151 A CB -0.640 18.351 19.000 -0.016 0.000 0.818 151 A HN 0.649 nan 8.150 nan 0.000 0.445 152 E N -0.737 119.363 120.200 -0.166 0.000 2.118 152 E HA -0.196 4.154 4.350 0.000 0.000 0.195 152 E C 2.315 178.840 176.600 -0.125 0.000 0.992 152 E CA 1.302 57.639 56.400 -0.106 0.000 0.804 152 E CB -0.137 29.529 29.700 -0.056 0.000 0.741 152 E HN 0.562 nan 8.360 nan 0.000 0.458 153 R N 0.076 120.488 120.500 -0.146 0.000 2.115 153 R HA 0.009 4.349 4.340 0.000 0.000 0.226 153 R C 2.284 178.422 176.300 -0.271 0.000 1.100 153 R CA 0.799 56.866 56.100 -0.056 0.000 0.980 153 R CB -0.115 30.254 30.300 0.115 0.000 0.875 153 R HN 0.093 nan 8.270 nan 0.000 0.445 154 A N 1.862 124.262 122.820 -0.700 0.000 1.858 154 A HA -0.067 4.253 4.320 0.000 0.000 0.216 154 A C 1.188 178.498 177.584 -0.457 0.000 1.190 154 A CA 0.811 52.152 52.037 -1.160 0.000 0.617 154 A CB -0.384 18.245 19.000 -0.618 0.000 0.827 154 A HN 0.048 nan 8.150 nan 0.000 0.443 155 I N -1.376 119.048 120.570 -0.243 0.000 3.246 155 I HA 0.090 4.260 4.170 0.000 0.000 0.280 155 I C 1.314 177.372 176.117 -0.099 0.000 1.239 155 I CA 1.207 62.428 61.300 -0.133 0.000 1.336 155 I CB 0.210 38.148 38.000 -0.103 0.000 1.383 155 I HN 0.721 nan 8.210 nan 0.000 0.617 156 E N 2.671 122.838 120.200 -0.055 0.000 4.027 156 E HA -0.365 3.985 4.350 0.000 0.000 0.194 156 E C 1.388 177.993 176.600 0.008 0.000 1.213 156 E CA 2.888 59.279 56.400 -0.015 0.000 2.285 156 E CB -1.377 28.318 29.700 -0.008 0.000 1.825 156 E HN 0.614 nan 8.360 nan 0.000 0.363 157 K N 0.138 120.556 120.400 0.031 0.000 2.616 157 K HA 0.107 4.427 4.320 0.000 0.000 0.192 157 K C 1.785 178.445 176.600 0.099 0.000 1.031 157 K CA 1.841 58.195 56.287 0.112 0.000 1.004 157 K CB -0.187 32.494 32.500 0.303 0.000 0.810 157 K HN 0.309 nan 8.250 nan 0.000 0.497 158 M N -1.530 118.080 119.600 0.016 0.000 1.905 158 M HA 0.156 4.636 4.480 0.000 0.000 0.222 158 M C -0.037 176.272 176.300 0.015 0.000 1.280 158 M CA -0.211 55.091 55.300 0.003 0.000 0.985 158 M CB -0.697 31.880 32.600 -0.038 0.000 1.689 158 M HN 0.399 nan 8.290 nan 0.000 0.600 159 N N 2.344 121.041 118.700 -0.006 0.000 2.332 159 N HA 0.267 5.007 4.740 0.000 0.000 0.274 159 N C 0.941 176.471 175.510 0.033 0.000 1.351 159 N CA 2.257 55.299 53.050 -0.014 0.000 0.875 159 N CB 0.256 38.703 38.487 -0.068 0.000 1.140 159 N HN 0.591 nan 8.380 nan 0.000 0.489 160 G N 3.830 112.667 108.800 0.062 0.000 4.240 160 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 160 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 160 G C 0.129 175.058 174.900 0.048 0.000 1.712 160 G CA -0.070 45.069 45.100 0.065 0.000 1.374 160 G HN 1.041 nan 8.290 nan 0.000 0.631 161 M N 1.442 121.062 119.600 0.034 0.000 2.167 161 M HA 0.434 4.914 4.480 0.000 0.000 0.386 161 M C 0.775 177.089 176.300 0.023 0.000 1.170 161 M CA 0.972 56.286 55.300 0.024 0.000 0.808 161 M CB -0.395 32.215 32.600 0.016 0.000 1.822 161 M HN 1.863 nan 8.290 nan 0.000 0.501 162 L N 4.287 125.522 121.223 0.019 0.000 2.462 162 L HA 0.584 4.924 4.340 0.000 0.000 0.272 162 L C -0.494 176.382 176.870 0.009 0.000 1.166 162 L CA -0.467 54.383 54.840 0.017 0.000 0.880 162 L CB 0.207 42.275 42.059 0.015 0.000 1.142 162 L HN 0.901 nan 8.230 nan 0.000 0.473 163 L N 3.920 125.150 121.223 0.013 0.000 2.353 163 L HA 0.508 4.848 4.340 0.000 0.000 0.270 163 L C 0.503 177.379 176.870 0.009 0.000 1.003 163 L CA -0.056 54.787 54.840 0.006 0.000 0.862 163 L CB 0.701 42.765 42.059 0.009 0.000 1.221 163 L HN 0.868 nan 8.230 nan 0.000 0.430 164 N N 4.219 122.921 118.700 0.004 0.000 2.771 164 N HA -0.251 4.489 4.740 0.000 0.000 0.249 164 N C 0.653 176.167 175.510 0.007 0.000 1.069 164 N CA 1.164 54.217 53.050 0.005 0.000 0.688 164 N CB -0.782 37.708 38.487 0.005 0.000 0.928 164 N HN 1.043 nan 8.380 nan 0.000 0.551 165 D N -1.612 118.793 120.400 0.007 0.000 2.304 165 D HA -0.273 4.367 4.640 0.000 0.000 0.162 165 D C 0.468 176.777 176.300 0.013 0.000 1.458 165 D CA 1.834 55.840 54.000 0.009 0.000 1.334 165 D CB -0.861 39.943 40.800 0.007 0.000 1.250 165 D HN 0.580 nan 8.370 nan 0.000 0.458 166 R N 0.395 120.905 120.500 0.016 0.000 2.457 166 R HA 0.631 4.971 4.340 0.000 0.000 0.284 166 R C 0.501 176.819 176.300 0.030 0.000 1.024 166 R CA 0.375 56.489 56.100 0.023 0.000 1.025 166 R CB 1.332 31.646 30.300 0.024 0.000 1.063 166 R HN 0.717 nan 8.270 nan 0.000 0.493 167 K N 2.205 122.628 120.400 0.038 0.000 2.248 167 K HA 0.344 4.664 4.320 0.000 0.000 0.281 167 K C 0.059 176.703 176.600 0.073 0.000 1.054 167 K CA -0.638 55.679 56.287 0.051 0.000 0.903 167 K CB 0.731 33.261 32.500 0.051 0.000 1.077 167 K HN 0.528 nan 8.250 nan 0.000 0.474 168 V N -0.664 119.299 119.914 0.082 0.000 2.713 168 V HA 0.809 4.929 4.120 0.000 0.000 0.307 168 V C -0.254 175.936 176.094 0.161 0.000 1.052 168 V CA -1.141 61.225 62.300 0.109 0.000 0.967 168 V CB 1.168 33.046 31.823 0.093 0.000 1.019 168 V HN 0.750 nan 8.190 nan 0.000 0.459 169 F N 4.331 124.303 119.950 0.036 0.000 2.361 169 F HA 0.748 5.275 4.527 0.000 0.000 0.364 169 F C -0.539 175.304 175.800 0.071 0.000 1.117 169 F CA -0.798 57.239 58.000 0.061 0.000 1.071 169 F CB 1.232 40.282 39.000 0.083 0.000 1.188 169 F HN 0.421 nan 8.300 nan 0.000 0.464 170 V N 6.556 126.128 119.914 -0.569 0.000 2.334 170 V HA 0.794 4.914 4.120 0.000 0.000 0.281 170 V C 0.302 175.986 176.094 -0.683 0.000 1.016 170 V CA -0.340 61.674 62.300 -0.477 0.000 0.832 170 V CB 0.592 32.346 31.823 -0.114 0.000 0.999 170 V HN 0.999 nan 8.190 nan 0.000 0.439 171 G N 3.279 111.686 108.800 -0.656 0.000 2.730 171 G HA2 0.601 4.561 3.960 0.000 0.000 0.289 171 G HA3 0.601 4.561 3.960 0.000 0.000 0.289 171 G C -0.841 174.060 174.900 0.002 0.000 1.341 171 G CA -1.101 43.795 45.100 -0.340 0.000 0.932 171 G HN 0.633 nan 8.290 nan 0.000 0.481 172 R N -0.646 119.881 120.500 0.045 0.000 2.756 172 R HA 0.089 4.429 4.340 0.000 0.000 0.264 172 R C 1.083 177.481 176.300 0.165 0.000 1.026 172 R CA -0.343 55.813 56.100 0.093 0.000 1.121 172 R CB 0.092 30.424 30.300 0.052 0.000 0.999 172 R HN 0.424 nan 8.270 nan 0.000 0.449 173 F N 3.089 123.073 119.950 0.057 0.000 2.010 173 F HA -0.136 4.391 4.527 0.000 0.000 0.296 173 F C 0.798 176.589 175.800 -0.016 0.000 1.146 173 F CA 2.691 60.733 58.000 0.070 0.000 1.181 173 F CB -0.687 38.300 39.000 -0.022 0.000 0.965 173 F HN 0.725 nan 8.300 nan 0.000 0.480 174 K N 0.806 120.902 120.400 -0.507 0.000 6.451 174 K HA 0.009 4.329 4.320 0.000 0.000 0.695 174 K C 0.332 176.334 176.600 -0.997 0.000 1.739 174 K CA 0.562 56.509 56.287 -0.567 0.000 1.661 174 K CB -2.874 29.401 32.500 -0.376 0.000 1.886 174 K HN 1.133 nan 8.250 nan 0.000 0.334 175 S N 0.659 115.971 115.700 -0.646 0.000 2.612 175 S HA 0.270 4.740 4.470 0.000 0.000 0.253 175 S C 1.382 175.804 174.600 -0.296 0.000 1.346 175 S CA 0.430 58.380 58.200 -0.417 0.000 0.976 175 S CB 1.019 64.180 63.200 -0.065 0.000 0.949 175 S HN 1.188 nan 8.310 nan 0.000 0.584 176 R N 0.353 120.771 120.500 -0.138 0.000 2.115 176 R HA -0.072 4.268 4.340 0.000 0.000 0.230 176 R C 2.232 178.479 176.300 -0.089 0.000 1.111 176 R CA 1.309 57.349 56.100 -0.099 0.000 0.976 176 R CB -0.447 29.835 30.300 -0.030 0.000 0.870 176 R HN 0.540 nan 8.270 nan 0.000 0.445 177 K N 0.705 121.062 120.400 -0.072 0.000 1.984 177 K HA -0.102 4.218 4.320 0.000 0.000 0.209 177 K C 1.912 178.467 176.600 -0.075 0.000 1.046 177 K CA 1.902 58.155 56.287 -0.058 0.000 0.934 177 K CB -0.491 31.986 32.500 -0.038 0.000 0.717 177 K HN 0.528 nan 8.250 nan 0.000 0.438 178 E N 0.056 120.199 120.200 -0.095 0.000 2.048 178 E HA -0.198 4.152 4.350 0.000 0.000 0.202 178 E C 1.606 178.140 176.600 -0.110 0.000 1.021 178 E CA 1.057 57.397 56.400 -0.100 0.000 0.825 178 E CB -0.236 29.387 29.700 -0.128 0.000 0.756 178 E HN 0.044 nan 8.360 nan 0.000 0.454 179 R N 0.000 120.410 120.500 -0.149 0.000 2.786 179 R HA 0.000 4.340 4.340 0.000 0.000 0.208 179 R CA 0.000 56.011 56.100 -0.149 0.000 0.921 179 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535