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 2qng_1_A DATA FIRST_RESID 6 DATA SEQUENCE KGIRKVELAV KWDPSPPGDP ATDLDIVAAT FLAGDAYGKP AYVVHFDSRS DATA SEQUENCE PDGTIYLNRD SKDGKGFGWD EVXTLELNRL DSRYARVVVG VVIQQRDAHR DATA SEQUENCE TFVGVLNPGL RXREGYTVLA EDDFGGVLGS TAATVGEFVR DDSGEWTFHP DATA SEQUENCE GIHGYDSDPA TFARVXGGRQ 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.672 176.600 0.121 0.000 0.988 6 K CA 0.000 56.357 56.287 0.117 0.000 0.838 6 K CB 0.000 32.612 32.500 0.186 0.000 1.064 7 G N 2.614 111.500 108.800 0.143 0.000 2.160 7 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 7 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 7 G C 0.094 175.083 174.900 0.148 0.000 1.022 7 G CA 0.478 45.656 45.100 0.130 0.000 0.741 7 G HN 0.203 nan 8.290 nan 0.000 0.508 8 I N 0.079 120.774 120.570 0.208 0.000 2.496 8 I HA 0.251 4.422 4.170 0.003 0.000 0.285 8 I C 1.690 177.862 176.117 0.091 0.000 1.080 8 I CA -0.508 60.871 61.300 0.132 0.000 1.404 8 I CB 0.787 38.879 38.000 0.154 0.000 1.403 8 I HN 0.067 nan 8.210 nan 0.000 0.539 9 R N 4.250 124.743 120.500 -0.012 0.000 2.191 9 R HA 0.272 4.614 4.340 0.003 0.000 0.196 9 R C 0.233 176.439 176.300 -0.156 0.000 0.991 9 R CA 0.214 56.294 56.100 -0.033 0.000 1.075 9 R CB 0.332 30.628 30.300 -0.007 0.000 1.040 9 R HN 0.487 nan 8.270 nan 0.000 0.526 10 K N 0.795 121.075 120.400 -0.200 0.000 2.550 10 K HA 0.364 4.686 4.320 0.003 0.000 0.252 10 K C -1.693 174.732 176.600 -0.291 0.000 0.943 10 K CA -0.362 55.775 56.287 -0.251 0.000 0.806 10 K CB 2.414 34.809 32.500 -0.174 0.000 1.289 10 K HN -0.212 nan 8.250 nan 0.000 0.435 11 V N 2.655 122.344 119.914 -0.375 0.000 2.735 11 V HA 0.426 4.547 4.120 0.003 0.000 0.310 11 V C -0.837 175.068 176.094 -0.315 0.000 1.061 11 V CA -0.779 61.300 62.300 -0.370 0.000 0.913 11 V CB 1.794 33.284 31.823 -0.556 0.000 1.005 11 V HN 0.813 nan 8.190 nan 0.000 0.428 12 E N 3.203 123.248 120.200 -0.259 0.000 2.176 12 E HA 0.530 4.882 4.350 0.003 0.000 0.267 12 E C -1.887 174.574 176.600 -0.231 0.000 0.893 12 E CA -0.789 55.466 56.400 -0.243 0.000 0.761 12 E CB 2.021 31.591 29.700 -0.217 0.000 1.133 12 E HN 0.518 nan 8.360 nan 0.000 0.409 13 L N 4.053 125.159 121.223 -0.196 0.000 2.305 13 L HA 0.682 5.024 4.340 0.003 0.000 0.284 13 L C -1.330 175.435 176.870 -0.176 0.000 1.013 13 L CA -0.323 54.422 54.840 -0.158 0.000 0.819 13 L CB 1.178 43.203 42.059 -0.056 0.000 1.227 13 L HN 0.564 nan 8.230 nan 0.000 0.417 14 A N 4.851 127.485 122.820 -0.310 0.000 2.365 14 A HA 0.885 5.206 4.320 0.003 0.000 0.318 14 A C -1.368 176.181 177.584 -0.059 0.000 1.091 14 A CA -0.544 51.289 52.037 -0.339 0.000 0.763 14 A CB 1.689 20.066 19.000 -1.038 0.000 1.248 14 A HN 0.547 nan 8.150 nan 0.000 0.442 15 V N 2.409 122.539 119.914 0.360 0.000 2.789 15 V HA 0.636 4.758 4.120 0.003 0.000 0.311 15 V C -0.351 176.187 176.094 0.739 0.000 1.073 15 V CA -0.675 61.984 62.300 0.599 0.000 0.921 15 V CB 2.016 34.132 31.823 0.488 0.000 1.009 15 V HN 1.087 nan 8.190 nan 0.000 0.426 16 K N 2.870 123.672 120.400 0.671 0.000 2.482 16 K HA 0.865 5.187 4.320 0.003 0.000 0.257 16 K C -1.605 175.286 176.600 0.485 0.000 0.969 16 K CA -0.892 55.592 56.287 0.327 0.000 0.842 16 K CB 3.025 35.418 32.500 -0.178 0.000 1.359 16 K HN 0.767 nan 8.250 nan 0.000 0.441 17 W N -0.124 121.169 121.300 -0.011 0.000 2.989 17 W HA 0.481 5.142 4.660 0.003 0.000 0.344 17 W C -1.895 174.599 176.519 -0.042 0.000 1.233 17 W CA -0.737 56.597 57.345 -0.018 0.000 1.187 17 W CB 0.563 30.015 29.460 -0.012 0.000 1.443 17 W HN 0.343 nan 8.180 nan 0.000 0.573 18 D N 2.056 122.518 120.400 0.104 0.000 2.217 18 D HA 0.457 5.099 4.640 0.003 0.000 0.248 18 D C -2.218 174.134 176.300 0.088 0.000 1.008 18 D CA -1.514 52.480 54.000 -0.011 0.000 0.914 18 D CB 1.334 42.148 40.800 0.023 0.000 1.182 18 D HN -0.002 nan 8.370 nan 0.000 0.451 19 P HA 0.090 nan 4.420 nan 0.000 0.272 19 P C -0.180 177.168 177.300 0.080 0.000 1.230 19 P CA -0.344 62.796 63.100 0.067 0.000 0.788 19 P CB 0.502 32.204 31.700 0.003 0.000 0.949 20 S N 1.935 117.684 115.700 0.081 0.000 2.576 20 S HA 0.163 4.635 4.470 0.003 0.000 0.272 20 S C -1.958 172.657 174.600 0.026 0.000 1.352 20 S CA -0.445 57.781 58.200 0.043 0.000 1.021 20 S CB -1.154 62.063 63.200 0.028 0.000 0.887 20 S HN 0.420 nan 8.310 nan 0.000 0.542 21 P HA 0.179 nan 4.420 nan 0.000 0.267 21 P C -2.509 174.796 177.300 0.008 0.000 1.200 21 P CA -0.948 62.158 63.100 0.011 0.000 0.772 21 P CB -0.546 31.158 31.700 0.008 0.000 0.855 22 P HA 0.028 nan 4.420 nan 0.000 0.264 22 P C 1.060 178.362 177.300 0.003 0.000 1.183 22 P CA 1.386 64.488 63.100 0.003 0.000 0.763 22 P CB 0.049 31.750 31.700 0.001 0.000 0.807 23 G N 1.696 110.497 108.800 0.003 0.000 2.225 23 G HA2 -0.201 3.760 3.960 0.003 0.000 0.254 23 G HA3 -0.201 3.760 3.960 0.003 0.000 0.254 23 G C 0.042 174.943 174.900 0.002 0.000 0.988 23 G CA -0.092 45.009 45.100 0.002 0.000 0.625 23 G HN 0.515 nan 8.290 nan 0.000 0.527 24 D N 1.646 122.047 120.400 0.002 0.000 2.312 24 D HA 0.554 5.196 4.640 0.003 0.000 0.248 24 D C -1.939 174.360 176.300 -0.000 0.000 1.086 24 D CA -1.286 52.714 54.000 0.000 0.000 0.948 24 D CB 0.616 41.416 40.800 -0.000 0.000 1.162 24 D HN 0.092 nan 8.370 nan 0.000 0.446 25 P HA 0.191 nan 4.420 nan 0.000 0.266 25 P C -0.913 176.383 177.300 -0.007 0.000 1.195 25 P CA -0.196 62.898 63.100 -0.009 0.000 0.768 25 P CB 0.386 32.076 31.700 -0.018 0.000 0.838 26 A N 2.940 125.760 122.820 -0.000 0.000 2.483 26 A HA 0.276 4.598 4.320 0.003 0.000 0.238 26 A C 0.322 177.911 177.584 0.008 0.000 1.070 26 A CA 0.309 52.358 52.037 0.020 0.000 0.770 26 A CB -0.384 18.632 19.000 0.026 0.000 1.008 26 A HN 0.513 nan 8.150 nan 0.000 0.497 27 T N 2.168 116.758 114.554 0.060 0.000 2.743 27 T HA 0.421 4.773 4.350 0.003 0.000 0.293 27 T C -0.761 173.971 174.700 0.053 0.000 0.945 27 T CA 0.103 62.202 62.100 -0.002 0.000 1.030 27 T CB 0.519 69.415 68.868 0.046 0.000 0.912 27 T HN 0.632 nan 8.240 nan 0.000 0.483 28 D N 3.565 123.854 120.400 -0.185 0.000 2.542 28 D HA 0.394 5.036 4.640 0.003 0.000 0.252 28 D C -1.126 174.874 176.300 -0.500 0.000 1.222 28 D CA -0.577 53.317 54.000 -0.177 0.000 0.895 28 D CB 0.726 41.462 40.800 -0.107 0.000 1.207 28 D HN 0.125 nan 8.370 nan 0.000 0.558 29 L N 3.073 123.732 121.223 -0.941 0.000 2.325 29 L HA 0.498 4.839 4.340 0.003 0.000 0.279 29 L C -0.028 176.621 176.870 -0.368 0.000 1.054 29 L CA -0.354 53.988 54.840 -0.831 0.000 0.804 29 L CB 1.506 42.826 42.059 -1.232 0.000 1.200 29 L HN 0.275 nan 8.230 nan 0.000 0.436 30 D N 2.411 122.699 120.400 -0.188 0.000 2.646 30 D HA 0.476 5.117 4.640 0.003 0.000 0.245 30 D C -0.306 176.042 176.300 0.080 0.000 1.099 30 D CA -0.222 53.781 54.000 0.004 0.000 0.849 30 D CB 2.200 43.036 40.800 0.060 0.000 1.448 30 D HN 0.221 nan 8.370 nan 0.000 0.489 31 I N 1.252 121.919 120.570 0.160 0.000 2.474 31 I HA 0.265 4.436 4.170 0.003 0.000 0.287 31 I C -0.080 176.170 176.117 0.222 0.000 1.048 31 I CA -0.492 60.917 61.300 0.182 0.000 1.383 31 I CB 1.048 39.148 38.000 0.168 0.000 1.412 31 I HN -0.090 nan 8.210 nan 0.000 0.531 32 V N 5.138 125.192 119.914 0.234 0.000 2.709 32 V HA 0.757 4.879 4.120 0.003 0.000 0.308 32 V C -0.141 176.073 176.094 0.201 0.000 1.062 32 V CA -0.591 61.867 62.300 0.264 0.000 0.901 32 V CB 1.725 33.748 31.823 0.333 0.000 1.003 32 V HN 0.859 nan 8.190 nan 0.000 0.425 33 A N 3.026 125.927 122.820 0.134 0.000 2.374 33 A HA 1.030 5.352 4.320 0.003 0.000 0.317 33 A C -0.403 177.174 177.584 -0.011 0.000 1.094 33 A CA -0.319 51.759 52.037 0.068 0.000 0.765 33 A CB 1.884 20.894 19.000 0.017 0.000 1.268 33 A HN 1.588 nan 8.150 nan 0.000 0.438 34 A N 0.897 123.680 122.820 -0.062 0.000 2.393 34 A HA 0.829 5.151 4.320 0.003 0.000 0.306 34 A C -0.019 177.289 177.584 -0.461 0.000 1.050 34 A CA 0.018 51.877 52.037 -0.297 0.000 0.724 34 A CB 1.074 19.919 19.000 -0.259 0.000 1.248 34 A HN 1.673 nan 8.150 nan 0.000 0.424 35 T N -0.852 113.187 114.554 -0.858 0.000 2.925 35 T HA 0.824 5.175 4.350 0.003 0.000 0.285 35 T C -0.652 173.493 174.700 -0.924 0.000 1.021 35 T CA -0.402 61.249 62.100 -0.748 0.000 1.042 35 T CB 0.687 68.891 68.868 -1.108 0.000 1.037 35 T HN 0.349 nan 8.240 nan 0.000 0.481 36 F N 0.240 120.179 119.950 -0.018 0.000 2.576 36 F HA 0.548 5.076 4.527 0.002 0.000 0.313 36 F C -0.171 175.700 175.800 0.119 0.000 1.078 36 F CA -1.402 56.613 58.000 0.025 0.000 0.921 36 F CB 1.766 40.726 39.000 -0.066 0.000 1.232 36 F HN 0.419 nan 8.300 nan 0.000 0.459 37 L N 2.491 123.848 121.223 0.223 0.000 2.371 37 L HA 0.551 4.893 4.340 0.003 0.000 0.272 37 L C 0.458 177.370 176.870 0.070 0.000 1.124 37 L CA -0.985 53.912 54.840 0.095 0.000 0.816 37 L CB 0.976 43.054 42.059 0.031 0.000 1.129 37 L HN 0.794 nan 8.230 nan 0.000 0.448 38 A N 2.182 125.011 122.820 0.015 0.000 2.545 38 A HA 0.421 4.742 4.320 0.003 0.000 0.253 38 A C 1.127 178.713 177.584 0.003 0.000 1.074 38 A CA 0.772 52.809 52.037 -0.001 0.000 0.760 38 A CB -0.378 18.603 19.000 -0.031 0.000 1.005 38 A HN 1.094 nan 8.150 nan 0.000 0.506 39 G N 1.680 110.491 108.800 0.019 0.000 2.339 39 G HA2 -0.190 3.771 3.960 0.003 0.000 0.209 39 G HA3 -0.190 3.771 3.960 0.003 0.000 0.209 39 G C 0.147 175.076 174.900 0.048 0.000 1.015 39 G CA 0.540 45.655 45.100 0.026 0.000 0.635 39 G HN 1.028 nan 8.290 nan 0.000 0.499 40 D N 0.576 121.013 120.400 0.061 0.000 2.861 40 D HA 0.690 5.332 4.640 0.003 0.000 0.357 40 D C 1.440 177.794 176.300 0.090 0.000 1.250 40 D CA 0.843 54.895 54.000 0.088 0.000 0.802 40 D CB 0.115 40.972 40.800 0.095 0.000 1.141 40 D HN 0.537 nan 8.370 nan 0.000 0.489 41 A N 0.209 123.036 122.820 0.011 0.000 2.121 41 A HA -0.070 4.252 4.320 0.003 0.000 0.218 41 A C 0.713 177.888 177.584 -0.683 0.000 1.154 41 A CA 0.914 52.809 52.037 -0.238 0.000 0.679 41 A CB -0.340 18.444 19.000 -0.360 0.000 0.795 41 A HN 0.481 nan 8.150 nan 0.000 0.458 42 Y N -1.344 118.853 120.300 -0.171 0.000 2.660 42 Y HA 0.397 4.949 4.550 0.003 0.000 0.254 42 Y C 1.519 177.313 175.900 -0.177 0.000 1.176 42 Y CA -0.294 57.627 58.100 -0.298 0.000 1.195 42 Y CB 0.231 38.571 38.460 -0.199 0.000 1.190 42 Y HN 0.269 nan 8.280 nan 0.000 0.535 43 G N 0.200 109.039 108.800 0.065 0.000 3.271 43 G HA2 0.155 4.116 3.960 0.003 0.000 0.174 43 G HA3 0.155 4.116 3.960 0.003 0.000 0.174 43 G C -0.778 174.290 174.900 0.280 0.000 1.385 43 G CA -0.753 44.441 45.100 0.156 0.000 0.979 43 G HN 0.011 nan 8.290 nan 0.000 0.610 44 K N 1.673 122.202 120.400 0.215 0.000 2.379 44 K HA 0.274 4.595 4.320 0.003 0.000 0.284 44 K C -2.292 174.384 176.600 0.127 0.000 1.044 44 K CA -1.091 55.295 56.287 0.164 0.000 0.974 44 K CB 0.665 33.218 32.500 0.088 0.000 0.962 44 K HN -0.016 nan 8.250 nan 0.000 0.474 45 P HA -0.071 nan 4.420 nan 0.000 0.265 45 P C -0.379 176.748 177.300 -0.288 0.000 1.193 45 P CA 0.105 62.905 63.100 -0.499 0.000 0.765 45 P CB 1.093 32.544 31.700 -0.415 0.000 0.823 46 A N 3.623 126.232 122.820 -0.351 0.000 1.898 46 A HA -0.008 4.313 4.320 0.003 0.000 0.216 46 A C 0.430 178.008 177.584 -0.011 0.000 1.181 46 A CA 1.667 53.651 52.037 -0.088 0.000 0.620 46 A CB -0.912 18.149 19.000 0.101 0.000 0.819 46 A HN 0.699 nan 8.150 nan 0.000 0.442 47 Y N -3.885 116.300 120.300 -0.193 0.000 2.677 47 Y HA 0.550 5.102 4.550 0.002 0.000 0.334 47 Y C -0.956 174.812 175.900 -0.220 0.000 1.196 47 Y CA -1.645 56.351 58.100 -0.172 0.000 1.059 47 Y CB 0.727 39.101 38.460 -0.142 0.000 1.315 47 Y HN 0.450 nan 8.280 nan 0.000 0.455 48 V N -0.401 119.553 119.914 0.066 0.000 2.864 48 V HA 0.958 5.079 4.120 0.003 0.000 0.314 48 V C -1.358 174.737 176.094 0.003 0.000 1.073 48 V CA -1.152 61.150 62.300 0.003 0.000 0.956 48 V CB 1.445 33.282 31.823 0.024 0.000 1.023 48 V HN 0.844 nan 8.190 nan 0.000 0.435 49 V N 4.866 124.777 119.914 -0.005 0.000 2.487 49 V HA 0.843 4.965 4.120 0.003 0.000 0.298 49 V C -0.358 175.728 176.094 -0.012 0.000 1.028 49 V CA -0.027 62.230 62.300 -0.072 0.000 0.860 49 V CB 1.187 33.024 31.823 0.024 0.000 0.991 49 V HN 1.448 nan 8.190 nan 0.000 0.427 50 H N 1.641 120.739 119.070 0.047 0.000 2.883 50 H HA 0.405 4.962 4.556 0.003 0.000 0.277 50 H C 0.257 175.622 175.328 0.061 0.000 1.451 50 H CA -0.545 55.561 56.048 0.096 0.000 1.157 50 H CB 0.269 30.102 29.762 0.120 0.000 1.851 50 H HN 0.382 nan 8.280 nan 0.000 0.566 51 F N -0.848 119.296 119.950 0.324 0.000 2.307 51 F HA 0.037 4.566 4.527 0.003 0.000 0.301 51 F C 0.720 176.634 175.800 0.191 0.000 1.076 51 F CA 1.461 59.580 58.000 0.198 0.000 1.383 51 F CB -0.119 38.973 39.000 0.154 0.000 1.055 51 F HN 0.483 nan 8.300 nan 0.000 0.526 52 D N 0.217 120.236 120.400 -0.634 0.000 2.462 52 D HA 0.154 4.796 4.640 0.003 0.000 0.221 52 D C -0.509 175.611 176.300 -0.300 0.000 1.173 52 D CA 0.036 53.726 54.000 -0.517 0.000 0.831 52 D CB 0.282 40.642 40.800 -0.733 0.000 1.001 52 D HN 0.131 nan 8.370 nan 0.000 0.499 53 S N 0.009 115.454 115.700 -0.424 0.000 2.511 53 S HA 0.361 4.833 4.470 0.003 0.000 0.233 53 S C -0.562 173.857 174.600 -0.302 0.000 1.104 53 S CA -0.762 57.168 58.200 -0.449 0.000 1.129 53 S CB 0.163 62.867 63.200 -0.827 0.000 1.159 53 S HN 0.076 nan 8.310 nan 0.000 0.451 54 R N 1.654 122.042 120.500 -0.186 0.000 2.643 54 R HA 0.297 4.639 4.340 0.003 0.000 0.270 54 R C 0.622 176.811 176.300 -0.185 0.000 1.061 54 R CA -0.115 55.904 56.100 -0.136 0.000 1.107 54 R CB 0.634 30.870 30.300 -0.106 0.000 0.999 54 R HN 0.596 nan 8.270 nan 0.000 0.460 55 S N 2.281 117.880 115.700 -0.167 0.000 2.560 55 S HA 0.058 4.530 4.470 0.003 0.000 0.284 55 S C -1.213 173.158 174.600 -0.382 0.000 1.327 55 S CA -1.331 56.671 58.200 -0.330 0.000 1.055 55 S CB 0.606 63.699 63.200 -0.179 0.000 0.868 55 S HN 0.488 nan 8.310 nan 0.000 0.506 56 P HA 0.044 nan 4.420 nan 0.000 0.229 56 P C 0.109 177.265 177.300 -0.241 0.000 1.160 56 P CA 0.853 63.734 63.100 -0.366 0.000 0.777 56 P CB -0.139 31.326 31.700 -0.391 0.000 0.814 57 D N -2.685 117.564 120.400 -0.251 0.000 2.433 57 D HA 0.208 4.849 4.640 0.003 0.000 0.211 57 D C 1.383 177.640 176.300 -0.073 0.000 1.114 57 D CA 0.239 54.172 54.000 -0.111 0.000 0.837 57 D CB -0.708 40.072 40.800 -0.034 0.000 0.984 57 D HN 0.115 nan 8.370 nan 0.000 0.505 58 G N 0.543 109.290 108.800 -0.089 0.000 2.166 58 G HA2 -0.373 3.589 3.960 0.003 0.000 0.260 58 G HA3 -0.373 3.589 3.960 0.003 0.000 0.260 58 G C 1.180 176.110 174.900 0.049 0.000 0.986 58 G CA 1.238 46.305 45.100 -0.055 0.000 0.683 58 G HN 0.636 nan 8.290 nan 0.000 0.527 59 T N -2.298 112.299 114.554 0.071 0.000 3.057 59 T HA 0.562 4.913 4.350 0.003 0.000 0.254 59 T C 0.903 175.677 174.700 0.123 0.000 1.094 59 T CA 0.787 62.952 62.100 0.108 0.000 1.088 59 T CB 0.458 69.350 68.868 0.041 0.000 0.934 59 T HN 0.494 nan 8.240 nan 0.000 0.497 60 I N 1.972 122.614 120.570 0.121 0.000 2.466 60 I HA 0.527 4.699 4.170 0.003 0.000 0.289 60 I C -1.490 174.693 176.117 0.111 0.000 1.026 60 I CA -1.618 59.676 61.300 -0.010 0.000 1.078 60 I CB 2.002 39.983 38.000 -0.031 0.000 1.249 60 I HN 0.313 nan 8.210 nan 0.000 0.429 61 Y N 4.374 124.644 120.300 -0.049 0.000 2.519 61 Y HA 0.620 5.171 4.550 0.002 0.000 0.336 61 Y C -1.508 174.388 175.900 -0.006 0.000 1.089 61 Y CA -1.390 56.692 58.100 -0.031 0.000 1.025 61 Y CB 1.004 39.441 38.460 -0.038 0.000 1.318 61 Y HN 0.362 nan 8.280 nan 0.000 0.452 62 L N 3.425 124.739 121.223 0.152 0.000 2.319 62 L HA 0.433 4.775 4.340 0.003 0.000 0.280 62 L C -0.078 176.894 176.870 0.169 0.000 1.099 62 L CA 0.394 55.307 54.840 0.121 0.000 0.828 62 L CB 0.677 42.830 42.059 0.157 0.000 1.150 62 L HN 0.867 nan 8.230 nan 0.000 0.442 63 N N 3.243 122.017 118.700 0.122 0.000 2.336 63 N HA 0.089 4.830 4.740 0.003 0.000 0.177 63 N C -0.654 174.925 175.510 0.116 0.000 1.018 63 N CA 0.627 53.763 53.050 0.142 0.000 0.878 63 N CB 0.147 38.691 38.487 0.095 0.000 0.997 63 N HN 0.638 nan 8.380 nan 0.000 0.433 64 R N -0.232 120.334 120.500 0.110 0.000 2.664 64 R HA 0.333 4.675 4.340 0.003 0.000 0.266 64 R C -2.294 174.077 176.300 0.120 0.000 1.046 64 R CA -0.979 55.183 56.100 0.104 0.000 0.885 64 R CB 0.981 31.333 30.300 0.086 0.000 1.254 64 R HN -0.089 nan 8.270 nan 0.000 0.465 65 D N 0.635 121.101 120.400 0.109 0.000 2.533 65 D HA 0.606 5.247 4.640 0.003 0.000 0.247 65 D C -1.213 175.131 176.300 0.074 0.000 1.056 65 D CA -0.711 53.358 54.000 0.115 0.000 1.054 65 D CB 2.372 43.237 40.800 0.107 0.000 1.400 65 D HN 0.483 nan 8.370 nan 0.000 0.533 66 S N -1.128 114.635 115.700 0.104 0.000 2.536 66 S HA 0.356 4.827 4.470 0.003 0.000 0.271 66 S C -0.383 174.303 174.600 0.144 0.000 1.134 66 S CA -0.737 57.496 58.200 0.055 0.000 0.897 66 S CB 1.436 64.570 63.200 -0.110 0.000 1.094 66 S HN 0.434 nan 8.310 nan 0.000 0.473 67 K N 1.610 122.047 120.400 0.061 0.000 2.358 67 K HA 0.167 4.489 4.320 0.003 0.000 0.197 67 K C -0.333 176.349 176.600 0.136 0.000 1.025 67 K CA 0.397 56.714 56.287 0.049 0.000 1.104 67 K CB 0.276 32.744 32.500 -0.052 0.000 0.855 67 K HN 0.722 nan 8.250 nan 0.000 0.531 68 D N -2.357 118.150 120.400 0.179 0.000 2.430 68 D HA 0.051 4.693 4.640 0.003 0.000 0.289 68 D C 0.985 177.348 176.300 0.106 0.000 1.215 68 D CA 0.431 54.533 54.000 0.170 0.000 0.838 68 D CB 0.111 40.942 40.800 0.052 0.000 1.290 68 D HN 0.046 nan 8.370 nan 0.000 0.521 69 G N 0.781 109.412 108.800 -0.282 0.000 2.184 69 G HA2 -0.355 3.606 3.960 0.003 0.000 0.264 69 G HA3 -0.355 3.606 3.960 0.003 0.000 0.264 69 G C 0.067 174.634 174.900 -0.555 0.000 0.975 69 G CA 0.327 44.765 45.100 -1.103 0.000 0.642 69 G HN 0.431 nan 8.290 nan 0.000 0.536 70 K N 0.841 121.075 120.400 -0.277 0.000 2.383 70 K HA 0.502 4.824 4.320 0.003 0.000 0.286 70 K C 0.629 177.128 176.600 -0.168 0.000 1.051 70 K CA 0.834 57.020 56.287 -0.169 0.000 0.974 70 K CB 0.667 33.113 32.500 -0.090 0.000 0.968 70 K HN 1.338 nan 8.250 nan 0.000 0.475 71 G N 2.944 111.665 108.800 -0.132 0.000 2.521 71 G HA2 -0.077 3.885 3.960 0.003 0.000 0.589 71 G HA3 -0.077 3.885 3.960 0.003 0.000 0.589 71 G C -1.471 173.383 174.900 -0.076 0.000 1.501 71 G CA -1.144 43.905 45.100 -0.084 0.000 0.887 71 G HN 0.393 nan 8.290 nan 0.000 0.654 72 F N 2.528 122.387 119.950 -0.151 0.000 2.410 72 F HA 0.622 5.151 4.527 0.003 0.000 0.334 72 F C 1.223 176.906 175.800 -0.194 0.000 1.134 72 F CA 2.041 59.942 58.000 -0.166 0.000 1.227 72 F CB 1.236 40.163 39.000 -0.122 0.000 1.194 72 F HN 2.207 nan 8.300 nan 0.000 0.571 73 G N 3.570 111.780 108.800 -0.984 0.000 2.584 73 G HA2 -0.306 3.655 3.960 0.003 0.000 0.229 73 G HA3 -0.306 3.655 3.960 0.003 0.000 0.229 73 G C -1.265 173.245 174.900 -0.649 0.000 1.320 73 G CA -0.382 44.220 45.100 -0.831 0.000 0.891 73 G HN 0.860 nan 8.290 nan 0.000 0.573 74 W N 1.316 122.526 121.300 -0.150 0.000 2.304 74 W HA 0.520 5.182 4.660 0.003 0.000 0.313 74 W C 1.135 177.592 176.519 -0.103 0.000 1.323 74 W CA -0.047 57.244 57.345 -0.090 0.000 1.223 74 W CB 0.749 30.189 29.460 -0.034 0.000 1.237 74 W HN 0.526 nan 8.180 nan 0.000 0.535 75 D N 1.710 122.152 120.400 0.069 0.000 2.216 75 D HA -0.033 4.609 4.640 0.003 0.000 0.208 75 D C 0.164 176.502 176.300 0.062 0.000 0.960 75 D CA 1.099 55.029 54.000 -0.117 0.000 0.861 75 D CB 0.499 40.912 40.800 -0.645 0.000 0.985 75 D HN 0.482 nan 8.370 nan 0.000 0.493 76 E N 0.573 120.912 120.200 0.232 0.000 2.293 76 E HA 0.529 4.881 4.350 0.003 0.000 0.270 76 E C -0.746 175.968 176.600 0.190 0.000 0.879 76 E CA -0.594 55.948 56.400 0.237 0.000 0.756 76 E CB 3.389 33.286 29.700 0.329 0.000 1.208 76 E HN -0.207 nan 8.360 nan 0.000 0.428 80 L N 2.660 123.607 121.223 -0.460 0.000 2.345 80 L HA 0.463 4.805 4.340 0.003 0.000 0.274 80 L C 0.438 177.071 176.870 -0.395 0.000 0.999 80 L CA -0.332 54.255 54.840 -0.421 0.000 0.849 80 L CB 1.299 43.073 42.059 -0.476 0.000 1.220 80 L HN 0.618 nan 8.230 nan 0.000 0.422 81 E N 3.914 123.954 120.200 -0.267 0.000 1.972 81 E HA 0.122 4.474 4.350 0.003 0.000 0.292 81 E C 0.935 177.405 176.600 -0.216 0.000 1.193 81 E CA -0.112 56.181 56.400 -0.179 0.000 1.228 81 E CB 0.329 30.014 29.700 -0.026 0.000 1.167 81 E HN 0.632 nan 8.360 nan 0.000 0.479 82 L N 1.364 122.344 121.223 -0.404 0.000 2.083 82 L HA -0.232 4.110 4.340 0.003 0.000 0.209 82 L C 2.272 179.063 176.870 -0.132 0.000 1.083 82 L CA 0.978 55.446 54.840 -0.619 0.000 0.752 82 L CB -0.403 40.867 42.059 -1.315 0.000 0.899 82 L HN 0.416 nan 8.230 nan 0.000 0.433 83 N N 0.737 119.431 118.700 -0.010 0.000 2.137 83 N HA -0.212 4.530 4.740 0.003 0.000 0.190 83 N C 1.846 177.456 175.510 0.167 0.000 1.017 83 N CA 1.427 54.580 53.050 0.171 0.000 0.859 83 N CB 0.018 38.556 38.487 0.086 0.000 1.002 83 N HN 0.187 nan 8.380 nan 0.000 0.428 84 R N -0.572 119.984 120.500 0.092 0.000 2.275 84 R HA 0.147 4.489 4.340 0.003 0.000 0.199 84 R C 0.087 176.474 176.300 0.144 0.000 0.989 84 R CA -0.114 56.044 56.100 0.097 0.000 1.016 84 R CB -0.010 30.324 30.300 0.057 0.000 0.918 84 R HN 0.243 nan 8.270 nan 0.000 0.473 85 L N 2.264 123.603 121.223 0.194 0.000 2.499 85 L HA -0.033 4.308 4.340 0.003 0.000 0.273 85 L C 0.209 177.291 176.870 0.353 0.000 1.195 85 L CA -0.024 54.989 54.840 0.289 0.000 0.882 85 L CB 0.277 42.550 42.059 0.356 0.000 1.133 85 L HN 0.035 nan 8.230 nan 0.000 0.483 86 D N 1.446 122.078 120.400 0.387 0.000 2.390 86 D HA -0.041 4.601 4.640 0.003 0.000 0.236 86 D C 1.078 177.492 176.300 0.190 0.000 1.189 86 D CA 0.171 54.318 54.000 0.246 0.000 0.887 86 D CB 0.948 41.858 40.800 0.183 0.000 1.198 86 D HN 0.474 nan 8.370 nan 0.000 0.444 87 S N 0.393 116.133 115.700 0.068 0.000 2.507 87 S HA -0.161 4.310 4.470 0.003 0.000 0.235 87 S C 1.694 176.264 174.600 -0.050 0.000 0.988 87 S CA 0.538 58.745 58.200 0.013 0.000 0.944 87 S CB -0.067 63.125 63.200 -0.013 0.000 0.762 87 S HN 0.480 nan 8.310 nan 0.000 0.526 88 R N 0.188 120.599 120.500 -0.148 0.000 2.235 88 R HA -0.008 4.334 4.340 0.003 0.000 0.213 88 R C -0.500 175.603 176.300 -0.330 0.000 1.059 88 R CA 0.603 56.538 56.100 -0.274 0.000 0.997 88 R CB -0.366 29.708 30.300 -0.377 0.000 0.884 88 R HN 0.308 nan 8.270 nan 0.000 0.462 89 Y N 0.376 120.730 120.300 0.090 0.000 2.350 89 Y HA 0.442 4.993 4.550 0.002 0.000 0.340 89 Y C 0.931 176.920 175.900 0.149 0.000 1.006 89 Y CA -0.610 57.570 58.100 0.133 0.000 1.166 89 Y CB 1.802 40.370 38.460 0.181 0.000 1.168 89 Y HN 0.054 nan 8.280 nan 0.000 0.502 90 A N 3.507 126.478 122.820 0.251 0.000 2.324 90 A HA 0.322 4.643 4.320 0.003 0.000 0.220 90 A C 0.655 178.359 177.584 0.200 0.000 1.209 90 A CA -0.048 52.037 52.037 0.080 0.000 0.918 90 A CB 0.349 19.350 19.000 0.002 0.000 0.959 90 A HN 0.688 nan 8.150 nan 0.000 0.507 91 R N -0.846 119.896 120.500 0.404 0.000 2.604 91 R HA 0.576 4.918 4.340 0.003 0.000 0.270 91 R C -2.382 174.208 176.300 0.484 0.000 1.052 91 R CA -0.249 56.104 56.100 0.421 0.000 0.902 91 R CB 1.988 32.319 30.300 0.051 0.000 1.233 91 R HN -0.006 nan 8.270 nan 0.000 0.455 92 V N 3.925 124.101 119.914 0.436 0.000 2.638 92 V HA 0.520 4.641 4.120 0.003 0.000 0.306 92 V C -0.756 175.551 176.094 0.354 0.000 1.052 92 V CA -0.776 61.706 62.300 0.302 0.000 0.885 92 V CB 2.063 33.921 31.823 0.058 0.000 0.999 92 V HN 0.521 nan 8.190 nan 0.000 0.424 93 V N 4.925 125.042 119.914 0.338 0.000 2.555 93 V HA 0.650 4.772 4.120 0.003 0.000 0.302 93 V C -0.223 176.011 176.094 0.233 0.000 1.038 93 V CA -0.647 61.813 62.300 0.268 0.000 0.887 93 V CB 2.071 34.027 31.823 0.222 0.000 0.991 93 V HN 0.761 nan 8.190 nan 0.000 0.434 94 V N 1.619 121.681 119.914 0.246 0.000 2.667 94 V HA 1.116 5.237 4.120 0.003 0.000 0.308 94 V C 0.221 176.473 176.094 0.263 0.000 1.048 94 V CA -0.184 62.254 62.300 0.231 0.000 0.928 94 V CB 1.361 33.325 31.823 0.234 0.000 1.004 94 V HN 1.062 nan 8.190 nan 0.000 0.444 95 G N 1.037 110.016 108.800 0.300 0.000 2.682 95 G HA2 0.663 4.624 3.960 0.003 0.000 0.290 95 G HA3 0.663 4.624 3.960 0.003 0.000 0.290 95 G C -1.838 173.236 174.900 0.291 0.000 1.425 95 G CA -0.675 44.659 45.100 0.391 0.000 0.807 95 G HN 1.091 nan 8.290 nan 0.000 0.482 96 V N 0.478 120.512 119.914 0.200 0.000 2.577 96 V HA 0.632 4.753 4.120 0.003 0.000 0.303 96 V C 0.081 176.111 176.094 -0.106 0.000 1.042 96 V CA -0.731 61.642 62.300 0.122 0.000 0.872 96 V CB 1.351 33.340 31.823 0.277 0.000 0.998 96 V HN 1.115 nan 8.190 nan 0.000 0.423 97 V N 3.181 122.972 119.914 -0.205 0.000 2.630 97 V HA 0.712 4.834 4.120 0.003 0.000 0.305 97 V C -0.377 175.491 176.094 -0.376 0.000 1.046 97 V CA -0.742 61.342 62.300 -0.360 0.000 0.934 97 V CB 1.885 33.529 31.823 -0.298 0.000 1.003 97 V HN 0.669 nan 8.190 nan 0.000 0.451 98 I N 3.580 123.856 120.570 -0.490 0.000 2.321 98 I HA 0.334 4.505 4.170 0.003 0.000 0.291 98 I C 0.293 176.199 176.117 -0.353 0.000 0.998 98 I CA -0.476 60.507 61.300 -0.529 0.000 1.227 98 I CB 1.438 39.011 38.000 -0.713 0.000 1.368 98 I HN 0.643 nan 8.210 nan 0.000 0.466 99 Q N 5.570 125.198 119.800 -0.288 0.000 2.330 99 Q HA 0.044 4.385 4.340 0.003 0.000 0.279 99 Q C 0.264 176.164 176.000 -0.167 0.000 1.024 99 Q CA 0.311 56.005 55.803 -0.183 0.000 0.900 99 Q CB 1.222 29.872 28.738 -0.146 0.000 1.221 99 Q HN 0.560 nan 8.270 nan 0.000 0.396 100 Q N 1.319 121.055 119.800 -0.108 0.000 2.245 100 Q HA 0.069 4.410 4.340 0.003 0.000 0.236 100 Q C 1.503 177.482 176.000 -0.036 0.000 0.842 100 Q CA -0.006 55.752 55.803 -0.075 0.000 0.945 100 Q CB 0.391 29.104 28.738 -0.041 0.000 1.122 100 Q HN 0.566 nan 8.270 nan 0.000 0.506 101 R N 1.338 121.819 120.500 -0.031 0.000 2.103 101 R HA -0.158 4.183 4.340 0.003 0.000 0.242 101 R C 0.451 176.744 176.300 -0.011 0.000 1.142 101 R CA 1.736 57.828 56.100 -0.012 0.000 0.960 101 R CB 0.292 30.589 30.300 -0.005 0.000 0.858 101 R HN 0.085 nan 8.270 nan 0.000 0.439 102 D N -0.900 119.487 120.400 -0.021 0.000 2.289 102 D HA 0.144 4.786 4.640 0.003 0.000 0.207 102 D C -0.171 176.121 176.300 -0.013 0.000 0.966 102 D CA 0.940 54.931 54.000 -0.017 0.000 0.868 102 D CB 0.810 41.597 40.800 -0.022 0.000 0.943 102 D HN 0.334 nan 8.370 nan 0.000 0.514 103 A N -0.248 122.562 122.820 -0.017 0.000 2.585 103 A HA 0.277 4.598 4.320 0.003 0.000 0.299 103 A C -1.311 176.275 177.584 0.004 0.000 1.047 103 A CA -0.865 51.171 52.037 -0.002 0.000 0.723 103 A CB 0.336 19.323 19.000 -0.023 0.000 1.275 103 A HN 0.116 nan 8.150 nan 0.000 0.408 104 H N 1.672 120.706 119.070 -0.060 0.000 3.004 104 H HA 0.551 5.109 4.556 0.003 0.000 0.316 104 H C 0.171 175.444 175.328 -0.092 0.000 1.014 104 H CA 1.417 57.422 56.048 -0.071 0.000 1.454 104 H CB 0.299 30.031 29.762 -0.050 0.000 1.472 104 H HN 0.690 nan 8.280 nan 0.000 0.571 105 R N 4.019 124.199 120.500 -0.533 0.000 2.522 105 R HA 0.276 4.618 4.340 0.003 0.000 0.283 105 R C -0.998 174.964 176.300 -0.563 0.000 1.074 105 R CA -0.418 55.397 56.100 -0.475 0.000 0.925 105 R CB 1.078 31.184 30.300 -0.324 0.000 1.205 105 R HN 0.871 nan 8.270 nan 0.000 0.436 106 T N -0.134 114.125 114.554 -0.491 0.000 2.922 106 T HA 0.357 4.709 4.350 0.003 0.000 0.281 106 T C 1.025 175.493 174.700 -0.386 0.000 1.005 106 T CA -0.618 61.229 62.100 -0.421 0.000 0.982 106 T CB 0.545 69.278 68.868 -0.225 0.000 1.158 106 T HN 0.357 nan 8.240 nan 0.000 0.566 107 F N -0.169 119.675 119.950 -0.176 0.000 2.250 107 F HA -0.004 4.524 4.527 0.003 0.000 0.301 107 F C 2.651 178.386 175.800 -0.108 0.000 1.077 107 F CA 0.940 58.829 58.000 -0.185 0.000 1.348 107 F CB -0.669 38.242 39.000 -0.149 0.000 1.040 107 F HN 0.384 nan 8.300 nan 0.000 0.509 108 V N -0.298 119.659 119.914 0.072 0.000 2.759 108 V HA -0.118 4.003 4.120 0.003 0.000 0.256 108 V C 2.194 178.286 176.094 -0.003 0.000 1.080 108 V CA 1.947 64.275 62.300 0.047 0.000 1.101 108 V CB -0.756 31.091 31.823 0.040 0.000 0.698 108 V HN 0.366 nan 8.190 nan 0.000 0.477 109 G N -0.770 107.989 108.800 -0.067 0.000 2.985 109 G HA2 0.149 4.111 3.960 0.003 0.000 0.209 109 G HA3 0.149 4.111 3.960 0.003 0.000 0.209 109 G C 0.382 175.224 174.900 -0.096 0.000 1.165 109 G CA 0.258 45.305 45.100 -0.089 0.000 0.776 109 G HN 0.368 nan 8.290 nan 0.000 0.541 110 V N 1.288 121.147 119.914 -0.092 0.000 2.439 110 V HA 0.335 4.457 4.120 0.003 0.000 0.282 110 V C -0.193 175.921 176.094 0.034 0.000 1.039 110 V CA -1.020 61.238 62.300 -0.071 0.000 0.913 110 V CB 1.833 33.563 31.823 -0.156 0.000 0.983 110 V HN 0.131 nan 8.190 nan 0.000 0.460 111 L N 6.364 127.635 121.223 0.080 0.000 2.315 111 L HA 0.433 4.775 4.340 0.003 0.000 0.283 111 L C 0.702 177.649 176.870 0.128 0.000 1.089 111 L CA 0.391 55.286 54.840 0.091 0.000 0.833 111 L CB -0.294 41.812 42.059 0.078 0.000 1.170 111 L HN 0.768 nan 8.230 nan 0.000 0.442 112 N N 3.533 122.298 118.700 0.108 0.000 2.688 112 N HA -0.154 4.588 4.740 0.003 0.000 0.258 112 N C -2.415 173.198 175.510 0.171 0.000 1.016 112 N CA 0.686 53.803 53.050 0.111 0.000 0.747 112 N CB -1.280 37.243 38.487 0.060 0.000 0.895 112 N HN 0.501 nan 8.380 nan 0.000 0.543 113 P HA 0.399 nan 4.420 nan 0.000 0.275 113 P C 0.433 177.988 177.300 0.424 0.000 1.228 113 P CA 0.188 63.483 63.100 0.326 0.000 0.786 113 P CB 1.368 33.192 31.700 0.207 0.000 0.927 114 G N 1.349 110.457 108.800 0.513 0.000 2.720 114 G HA2 0.599 4.561 3.960 0.003 0.000 0.295 114 G HA3 0.599 4.561 3.960 0.003 0.000 0.295 114 G C -1.604 173.635 174.900 0.566 0.000 1.437 114 G CA -0.751 44.608 45.100 0.431 0.000 0.886 114 G HN 0.621 nan 8.290 nan 0.000 0.509 115 L N -1.307 120.109 121.223 0.322 0.000 2.393 115 L HA 1.003 5.345 4.340 0.003 0.000 0.260 115 L C -0.420 176.500 176.870 0.082 0.000 1.002 115 L CA -1.101 53.877 54.840 0.230 0.000 0.818 115 L CB 2.302 44.373 42.059 0.019 0.000 1.369 115 L HN 0.805 nan 8.230 nan 0.000 0.412 119 E N 1.037 121.163 120.200 -0.124 0.000 2.114 119 E HA 0.441 4.792 4.350 0.003 0.000 0.266 119 E C 0.592 177.123 176.600 -0.115 0.000 0.896 119 E CA 0.387 56.710 56.400 -0.129 0.000 0.750 119 E CB 1.177 30.818 29.700 -0.099 0.000 1.121 119 E HN 0.739 nan 8.360 nan 0.000 0.413 120 G N 4.065 112.767 108.800 -0.164 0.000 2.629 120 G HA2 -0.388 3.574 3.960 0.003 0.000 0.313 120 G HA3 -0.388 3.574 3.960 0.003 0.000 0.313 120 G C 0.226 175.032 174.900 -0.157 0.000 1.217 120 G CA 0.815 45.758 45.100 -0.261 0.000 0.994 120 G HN 0.630 nan 8.290 nan 0.000 0.549 121 Y N 2.160 122.438 120.300 -0.038 0.000 2.458 121 Y HA 0.391 4.942 4.550 0.003 0.000 0.256 121 Y C 1.884 177.766 175.900 -0.030 0.000 1.159 121 Y CA 0.412 58.493 58.100 -0.030 0.000 1.261 121 Y CB -0.128 38.324 38.460 -0.014 0.000 1.119 121 Y HN 0.279 nan 8.280 nan 0.000 0.524 122 T N 1.911 116.516 114.554 0.086 0.000 2.729 122 T HA 0.297 4.649 4.350 0.003 0.000 0.296 122 T C 0.130 174.834 174.700 0.007 0.000 0.928 122 T CA -0.232 61.895 62.100 0.045 0.000 1.045 122 T CB 0.764 69.646 68.868 0.023 0.000 0.902 122 T HN -0.245 nan 8.240 nan 0.000 0.500 123 V N 6.271 126.192 119.914 0.013 0.000 2.479 123 V HA 0.109 4.230 4.120 0.003 0.000 0.281 123 V C 1.286 177.371 176.094 -0.015 0.000 1.031 123 V CA 0.168 62.459 62.300 -0.014 0.000 1.038 123 V CB 0.535 32.361 31.823 0.005 0.000 0.981 123 V HN 0.858 nan 8.190 nan 0.000 0.478 124 L N 3.988 125.172 121.223 -0.064 0.000 2.298 124 L HA 0.501 4.842 4.340 0.003 0.000 0.209 124 L C 0.882 177.778 176.870 0.044 0.000 1.084 124 L CA 0.863 55.670 54.840 -0.056 0.000 0.816 124 L CB 0.081 41.950 42.059 -0.317 0.000 0.967 124 L HN 0.759 nan 8.230 nan 0.000 0.460 125 A N -0.075 122.738 122.820 -0.012 0.000 2.594 125 A HA 0.689 5.011 4.320 0.003 0.000 0.296 125 A C -1.333 176.245 177.584 -0.010 0.000 1.061 125 A CA -0.479 51.586 52.037 0.048 0.000 0.689 125 A CB 1.447 20.532 19.000 0.141 0.000 1.280 125 A HN 0.071 nan 8.150 nan 0.000 0.406 126 E N 0.126 120.323 120.200 -0.005 0.000 2.356 126 E HA 0.607 4.959 4.350 0.003 0.000 0.275 126 E C -1.804 174.762 176.600 -0.057 0.000 0.904 126 E CA -0.511 55.883 56.400 -0.011 0.000 0.757 126 E CB 2.809 32.529 29.700 0.033 0.000 1.232 126 E HN 0.667 nan 8.360 nan 0.000 0.442 127 D N -0.088 120.248 120.400 -0.107 0.000 2.623 127 D HA 0.169 4.811 4.640 0.003 0.000 0.241 127 D C -1.245 174.930 176.300 -0.209 0.000 1.241 127 D CA -0.456 53.419 54.000 -0.209 0.000 0.788 127 D CB 1.238 41.810 40.800 -0.380 0.000 1.413 127 D HN 0.452 nan 8.370 nan 0.000 0.429 128 D N 1.435 121.749 120.400 -0.143 0.000 2.440 128 D HA 0.113 4.754 4.640 0.003 0.000 0.216 128 D C 0.161 176.543 176.300 0.136 0.000 1.150 128 D CA -0.319 53.700 54.000 0.031 0.000 0.832 128 D CB -0.472 40.367 40.800 0.066 0.000 0.992 128 D HN 0.489 nan 8.370 nan 0.000 0.502 129 F N -0.176 119.692 119.950 -0.137 0.000 2.953 129 F HA -0.189 4.340 4.527 0.003 0.000 0.292 129 F C 1.902 177.611 175.800 -0.152 0.000 0.747 129 F CA 0.470 58.301 58.000 -0.282 0.000 1.222 129 F CB -1.688 36.990 39.000 -0.537 0.000 1.457 129 F HN 0.280 nan 8.300 nan 0.000 0.383 130 G N 0.111 108.931 108.800 0.034 0.000 2.559 130 G HA2 0.128 4.089 3.960 0.003 0.000 0.216 130 G HA3 0.128 4.089 3.960 0.003 0.000 0.216 130 G C 1.654 176.566 174.900 0.020 0.000 1.126 130 G CA 0.696 45.821 45.100 0.041 0.000 0.778 130 G HN 0.695 nan 8.290 nan 0.000 0.543 131 G N -0.239 108.553 108.800 -0.014 0.000 2.939 131 G HA2 0.233 4.194 3.960 0.003 0.000 0.210 131 G HA3 0.233 4.194 3.960 0.003 0.000 0.210 131 G C 0.841 175.747 174.900 0.011 0.000 1.160 131 G CA 0.960 46.050 45.100 -0.017 0.000 0.770 131 G HN 0.817 nan 8.290 nan 0.000 0.543 132 V N -1.925 118.013 119.914 0.039 0.000 2.771 132 V HA 0.442 4.564 4.120 0.003 0.000 0.355 132 V C 1.396 177.607 176.094 0.196 0.000 1.289 132 V CA -0.376 61.986 62.300 0.102 0.000 1.231 132 V CB -0.221 31.657 31.823 0.092 0.000 1.396 132 V HN 0.121 nan 8.190 nan 0.000 0.628 133 L N 0.996 122.308 121.223 0.149 0.000 2.191 133 L HA 0.099 4.441 4.340 0.003 0.000 0.212 133 L C 2.345 179.301 176.870 0.144 0.000 1.103 133 L CA 1.901 56.842 54.840 0.169 0.000 0.769 133 L CB -0.329 41.795 42.059 0.107 0.000 0.908 133 L HN 0.636 nan 8.230 nan 0.000 0.438 134 G N -1.502 107.370 108.800 0.121 0.000 3.042 134 G HA2 0.051 4.013 3.960 0.003 0.000 0.212 134 G HA3 0.051 4.013 3.960 0.003 0.000 0.212 134 G C 0.477 175.434 174.900 0.095 0.000 1.166 134 G CA -0.119 45.033 45.100 0.088 0.000 0.767 134 G HN 0.187 nan 8.290 nan 0.000 0.546 135 S N -0.400 115.401 115.700 0.168 0.000 2.646 135 S HA 0.390 4.862 4.470 0.003 0.000 0.276 135 S C 1.490 176.087 174.600 -0.005 0.000 1.222 135 S CA -0.004 58.299 58.200 0.172 0.000 1.014 135 S CB 1.629 65.020 63.200 0.320 0.000 0.991 135 S HN 0.332 nan 8.310 nan 0.000 0.533 136 T N -1.562 112.953 114.554 -0.065 0.000 3.060 136 T HA 0.596 4.947 4.350 0.003 0.000 0.249 136 T C 0.255 174.748 174.700 -0.345 0.000 1.079 136 T CA 0.206 62.137 62.100 -0.281 0.000 1.013 136 T CB 0.064 68.839 68.868 -0.156 0.000 0.975 136 T HN 0.730 nan 8.240 nan 0.000 0.518 137 A N 0.123 122.879 122.820 -0.106 0.000 2.610 137 A HA 0.889 5.211 4.320 0.003 0.000 0.291 137 A C -1.554 176.110 177.584 0.133 0.000 1.086 137 A CA -0.637 51.257 52.037 -0.239 0.000 0.677 137 A CB 1.061 19.536 19.000 -0.874 0.000 1.278 137 A HN 1.035 nan 8.150 nan 0.000 0.414 138 A N 0.316 123.171 122.820 0.058 0.000 2.547 138 A HA 0.809 5.130 4.320 0.003 0.000 0.297 138 A C -0.155 177.667 177.584 0.397 0.000 1.056 138 A CA 0.173 52.415 52.037 0.343 0.000 0.688 138 A CB 0.848 20.016 19.000 0.279 0.000 1.282 138 A HN 2.140 nan 8.150 nan 0.000 0.400 139 T N -0.467 114.424 114.554 0.562 0.000 2.907 139 T HA 0.472 4.824 4.350 0.003 0.000 0.298 139 T C 0.677 175.563 174.700 0.310 0.000 1.017 139 T CA 0.273 62.645 62.100 0.454 0.000 1.118 139 T CB 1.074 70.184 68.868 0.403 0.000 0.948 139 T HN 1.779 nan 8.240 nan 0.000 0.531 140 V N -1.332 118.725 119.914 0.239 0.000 3.330 140 V HA 0.734 4.856 4.120 0.003 0.000 0.309 140 V C 0.489 176.676 176.094 0.155 0.000 1.481 140 V CA 0.227 62.608 62.300 0.136 0.000 1.068 140 V CB -0.340 31.536 31.823 0.088 0.000 0.935 140 V HN 1.458 nan 8.190 nan 0.000 0.453 141 G N -0.128 108.782 108.800 0.183 0.000 2.358 141 G HA2 0.514 4.476 3.960 0.003 0.000 0.301 141 G HA3 0.514 4.476 3.960 0.003 0.000 0.301 141 G C -1.739 173.207 174.900 0.078 0.000 1.539 141 G CA -0.559 44.648 45.100 0.179 0.000 0.893 141 G HN 0.331 nan 8.290 nan 0.000 0.636 142 E N -0.673 119.466 120.200 -0.103 0.000 2.383 142 E HA 0.655 5.007 4.350 0.003 0.000 0.275 142 E C -1.696 174.751 176.600 -0.254 0.000 0.918 142 E CA -0.758 55.609 56.400 -0.056 0.000 0.764 142 E CB 2.662 32.380 29.700 0.031 0.000 1.252 142 E HN 0.307 nan 8.360 nan 0.000 0.449 143 F N 0.578 120.730 119.950 0.335 0.000 2.529 143 F HA 0.498 5.027 4.527 0.003 0.000 0.320 143 F C -0.566 175.581 175.800 0.578 0.000 1.118 143 F CA -0.921 57.344 58.000 0.443 0.000 0.915 143 F CB 1.793 40.924 39.000 0.218 0.000 1.161 143 F HN 0.100 nan 8.300 nan 0.000 0.445 144 V N 3.108 123.464 119.914 0.736 0.000 2.588 144 V HA 0.547 4.668 4.120 0.003 0.000 0.304 144 V C -0.588 175.623 176.094 0.196 0.000 1.042 144 V CA -0.980 61.583 62.300 0.438 0.000 0.877 144 V CB 2.144 34.137 31.823 0.283 0.000 0.996 144 V HN 0.711 nan 8.190 nan 0.000 0.425 145 R N 2.541 122.862 120.500 -0.298 0.000 2.338 145 R HA 0.525 4.866 4.340 0.003 0.000 0.317 145 R C -0.612 175.503 176.300 -0.308 0.000 0.968 145 R CA -0.497 55.204 56.100 -0.665 0.000 0.849 145 R CB 1.115 30.508 30.300 -1.513 0.000 1.128 145 R HN 0.957 nan 8.270 nan 0.000 0.448 146 D N 1.437 121.716 120.400 -0.201 0.000 2.506 146 D HA 0.032 4.674 4.640 0.003 0.000 0.272 146 D C 0.304 176.534 176.300 -0.117 0.000 1.214 146 D CA -0.568 53.368 54.000 -0.105 0.000 1.067 146 D CB 0.483 41.257 40.800 -0.045 0.000 1.117 146 D HN 0.415 nan 8.370 nan 0.000 0.578 147 D N -1.443 118.915 120.400 -0.070 0.000 2.263 147 D HA -0.162 4.480 4.640 0.003 0.000 0.208 147 D C 1.746 178.011 176.300 -0.058 0.000 0.971 147 D CA 1.516 55.480 54.000 -0.060 0.000 0.867 147 D CB -0.117 40.661 40.800 -0.037 0.000 0.929 147 D HN 0.338 nan 8.370 nan 0.000 0.492 148 S N -1.519 114.147 115.700 -0.055 0.000 2.515 148 S HA 0.126 4.598 4.470 0.003 0.000 0.231 148 S C 1.849 176.414 174.600 -0.058 0.000 0.987 148 S CA 0.943 59.117 58.200 -0.043 0.000 0.936 148 S CB 0.031 63.215 63.200 -0.027 0.000 0.766 148 S HN 0.387 nan 8.310 nan 0.000 0.528 149 G N 0.358 109.094 108.800 -0.107 0.000 2.175 149 G HA2 -0.184 3.777 3.960 0.003 0.000 0.244 149 G HA3 -0.184 3.777 3.960 0.003 0.000 0.244 149 G C -0.273 174.520 174.900 -0.178 0.000 0.982 149 G CA 0.097 45.111 45.100 -0.144 0.000 0.641 149 G HN 0.534 nan 8.290 nan 0.000 0.527 150 E N -0.306 119.815 120.200 -0.132 0.000 2.259 150 E HA 0.400 4.752 4.350 0.003 0.000 0.281 150 E C -0.245 176.308 176.600 -0.079 0.000 1.027 150 E CA -0.592 55.781 56.400 -0.045 0.000 0.838 150 E CB 0.629 30.338 29.700 0.015 0.000 1.066 150 E HN 0.367 nan 8.360 nan 0.000 0.401 151 W N 1.539 122.892 121.300 0.088 0.000 2.316 151 W HA 0.164 4.825 4.660 0.002 0.000 0.311 151 W C 0.401 177.019 176.519 0.166 0.000 1.217 151 W CA -0.173 57.258 57.345 0.142 0.000 1.199 151 W CB 1.020 30.562 29.460 0.136 0.000 1.202 151 W HN 0.118 nan 8.180 nan 0.000 0.528 152 T N 4.730 119.535 114.554 0.418 0.000 2.824 152 T HA 0.296 4.647 4.350 0.003 0.000 0.280 152 T C -1.115 173.756 174.700 0.286 0.000 0.995 152 T CA -0.521 61.721 62.100 0.236 0.000 1.009 152 T CB 0.604 69.487 68.868 0.026 0.000 0.955 152 T HN 0.122 nan 8.240 nan 0.000 0.452 153 F N 3.505 123.453 119.950 -0.004 0.000 2.411 153 F HA 0.418 4.946 4.527 0.003 0.000 0.350 153 F C -0.244 175.328 175.800 -0.379 0.000 1.114 153 F CA -1.148 56.723 58.000 -0.215 0.000 1.135 153 F CB 0.399 39.342 39.000 -0.095 0.000 1.120 153 F HN 0.603 nan 8.300 nan 0.000 0.495 154 H N 6.591 125.222 119.070 -0.731 0.000 2.673 154 H HA 0.335 4.893 4.556 0.003 0.000 0.293 154 H C -2.327 172.391 175.328 -1.017 0.000 1.065 154 H CA -1.811 53.836 56.048 -0.668 0.000 1.236 154 H CB 0.528 30.123 29.762 -0.278 0.000 1.389 154 H HN 0.411 nan 8.280 nan 0.000 0.481 155 P HA 0.297 nan 4.420 nan 0.000 0.272 155 P C 0.123 177.258 177.300 -0.276 0.000 1.223 155 P CA -0.123 62.534 63.100 -0.738 0.000 0.784 155 P CB 1.333 32.753 31.700 -0.466 0.000 0.923 156 G N 1.573 110.277 108.800 -0.159 0.000 2.238 156 G HA2 0.313 4.275 3.960 0.003 0.000 0.276 156 G HA3 0.313 4.275 3.960 0.003 0.000 0.276 156 G C -1.685 173.114 174.900 -0.169 0.000 1.744 156 G CA -0.665 44.338 45.100 -0.161 0.000 0.912 156 G HN 0.323 nan 8.290 nan 0.000 0.744 157 I N 2.025 122.405 120.570 -0.316 0.000 2.378 157 I HA 0.471 4.642 4.170 0.003 0.000 0.291 157 I C -0.351 175.545 176.117 -0.367 0.000 0.992 157 I CA -0.772 60.400 61.300 -0.213 0.000 1.154 157 I CB 1.335 39.216 38.000 -0.200 0.000 1.315 157 I HN 0.539 nan 8.210 nan 0.000 0.448 158 H N 2.983 122.137 119.070 0.140 0.000 2.744 158 H HA 0.553 5.111 4.556 0.003 0.000 0.339 158 H C 0.459 175.961 175.328 0.289 0.000 1.004 158 H CA -0.418 55.729 56.048 0.165 0.000 1.257 158 H CB 1.936 31.805 29.762 0.177 0.000 1.552 158 H HN 0.791 nan 8.280 nan 0.000 0.522 159 G N 2.044 111.009 108.800 0.275 0.000 2.444 159 G HA2 0.361 4.322 3.960 0.003 0.000 0.268 159 G HA3 0.361 4.322 3.960 0.003 0.000 0.268 159 G C -1.207 173.842 174.900 0.248 0.000 1.203 159 G CA -0.138 45.147 45.100 0.309 0.000 0.835 159 G HN 0.492 nan 8.290 nan 0.000 0.543 160 Y N -0.590 119.839 120.300 0.215 0.000 2.536 160 Y HA 0.298 4.850 4.550 0.003 0.000 0.347 160 Y C 0.339 176.320 175.900 0.134 0.000 1.000 160 Y CA -0.988 57.235 58.100 0.205 0.000 1.051 160 Y CB 2.862 41.524 38.460 0.337 0.000 1.259 160 Y HN 0.440 nan 8.280 nan 0.000 0.468 161 D N 0.444 120.998 120.400 0.257 0.000 2.368 161 D HA 0.066 4.708 4.640 0.003 0.000 0.218 161 D C -0.127 176.269 176.300 0.159 0.000 1.112 161 D CA 0.258 54.358 54.000 0.167 0.000 0.834 161 D CB 0.351 41.222 40.800 0.119 0.000 0.953 161 D HN 0.412 nan 8.370 nan 0.000 0.505 162 S N 0.642 116.470 115.700 0.214 0.000 2.687 162 S HA 0.405 4.877 4.470 0.003 0.000 0.283 162 S C -0.026 174.635 174.600 0.102 0.000 1.170 162 S CA -0.965 57.343 58.200 0.181 0.000 1.008 162 S CB 1.966 65.325 63.200 0.265 0.000 1.026 162 S HN 0.029 nan 8.310 nan 0.000 0.541 163 D N -0.234 120.217 120.400 0.085 0.000 2.411 163 D HA 0.333 4.975 4.640 0.003 0.000 0.251 163 D C -2.102 174.232 176.300 0.057 0.000 1.201 163 D CA -2.019 52.003 54.000 0.037 0.000 0.996 163 D CB -0.591 40.229 40.800 0.033 0.000 1.101 163 D HN 0.173 nan 8.370 nan 0.000 0.504 164 P HA -0.103 nan 4.420 nan 0.000 0.215 164 P C 1.228 178.584 177.300 0.093 0.000 1.153 164 P CA 2.515 65.637 63.100 0.038 0.000 0.853 164 P CB -0.080 31.609 31.700 -0.019 0.000 0.788 165 A N -1.102 121.754 122.820 0.059 0.000 1.898 165 A HA -0.160 4.162 4.320 0.003 0.000 0.216 165 A C 2.212 179.848 177.584 0.086 0.000 1.181 165 A CA 2.316 54.390 52.037 0.061 0.000 0.620 165 A CB -1.806 17.221 19.000 0.044 0.000 0.819 165 A HN 0.156 nan 8.150 nan 0.000 0.442 166 T N -0.852 113.764 114.554 0.103 0.000 2.737 166 T HA -0.093 4.259 4.350 0.003 0.000 0.265 166 T C 1.619 176.400 174.700 0.135 0.000 1.038 166 T CA 1.398 63.565 62.100 0.113 0.000 1.144 166 T CB -0.410 68.530 68.868 0.120 0.000 0.866 166 T HN 0.456 nan 8.240 nan 0.000 0.434 167 F N 2.544 122.497 119.950 0.006 0.000 2.120 167 F HA -0.123 4.406 4.527 0.003 0.000 0.300 167 F C 2.436 178.207 175.800 -0.049 0.000 1.095 167 F CA 1.114 59.077 58.000 -0.062 0.000 1.249 167 F CB -0.666 38.277 39.000 -0.096 0.000 0.995 167 F HN 0.151 nan 8.300 nan 0.000 0.480 168 A N 0.288 123.131 122.820 0.039 0.000 2.024 168 A HA -0.167 4.155 4.320 0.003 0.000 0.220 168 A C 2.163 179.705 177.584 -0.070 0.000 1.164 168 A CA 1.444 53.463 52.037 -0.031 0.000 0.643 168 A CB -0.495 18.566 19.000 0.102 0.000 0.806 168 A HN 0.361 nan 8.150 nan 0.000 0.451 169 R N -0.624 119.857 120.500 -0.031 0.000 2.173 169 R HA 0.097 4.439 4.340 0.003 0.000 0.208 169 R C 1.053 177.355 176.300 0.003 0.000 1.035 169 R CA 1.106 57.208 56.100 0.003 0.000 1.004 169 R CB -1.283 29.038 30.300 0.034 0.000 0.917 169 R HN 0.562 nan 8.270 nan 0.000 0.462 173 G N 0.570 109.357 108.800 -0.022 0.000 2.414 173 G HA2 0.371 4.332 3.960 0.003 0.000 0.236 173 G HA3 0.371 4.332 3.960 0.003 0.000 0.236 173 G C 0.232 175.139 174.900 0.012 0.000 1.293 173 G CA -0.145 44.968 45.100 0.022 0.000 0.869 173 G HN 0.400 nan 8.290 nan 0.000 0.556 174 R N 1.125 121.615 120.500 -0.018 0.000 2.643 174 R HA 0.139 4.480 4.340 0.003 0.000 0.270 174 R C 0.147 176.341 176.300 -0.177 0.000 1.061 174 R CA 0.014 56.032 56.100 -0.137 0.000 1.107 174 R CB 0.352 30.390 30.300 -0.435 0.000 0.999 174 R HN 0.540 nan 8.270 nan 0.000 0.460 175 Q N 0.000 119.671 119.800 -0.216 0.000 2.315 175 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 175 Q CA 0.000 55.642 55.803 -0.269 0.000 1.022 175 Q CB 0.000 28.415 28.738 -0.538 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481