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 3c3i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSLLVKKLVE SATTPMRGSE GAAGYDISSV EDVVVPAMGR IAVSTGISIR DATA SEQUENCE VPDGTYGRIA PRSGLAYKYG IDVLAGVIDS DYRGEVKVIL YNTTERDYII DATA SEQUENCE KKGDRIAQLI LEQIVTPGVA VVLDLSDTAR GSGGFG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 S N -0.082 115.615 115.700 -0.004 0.000 2.768 3 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 3 S C -0.809 173.765 174.600 -0.043 0.000 1.122 3 S CA -0.880 57.312 58.200 -0.013 0.000 0.995 3 S CB 0.889 64.083 63.200 -0.011 0.000 1.195 3 S HN 0.720 nan 8.310 nan 0.000 0.547 4 L N 2.567 123.741 121.223 -0.082 0.000 2.288 4 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 4 L C -1.359 175.446 176.870 -0.109 0.000 1.072 4 L CA -0.475 54.277 54.840 -0.147 0.000 0.862 4 L CB -0.216 41.645 42.059 -0.329 0.000 1.245 4 L HN 0.503 nan 8.230 nan 0.000 0.432 5 L N 5.683 126.862 121.223 -0.074 0.000 2.418 5 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 5 L C -0.295 176.540 176.870 -0.059 0.000 1.135 5 L CA -0.282 54.525 54.840 -0.054 0.000 0.870 5 L CB 0.999 43.036 42.059 -0.037 0.000 1.154 5 L HN 0.296 nan 8.230 nan 0.000 0.462 6 V N 4.061 123.945 119.914 -0.051 0.000 2.604 6 V HA 0.398 4.517 4.120 -0.000 0.000 0.305 6 V C -0.145 175.930 176.094 -0.033 0.000 1.043 6 V CA -0.802 61.471 62.300 -0.046 0.000 0.888 6 V CB 2.150 33.945 31.823 -0.047 0.000 0.995 6 V HN 0.681 nan 8.190 nan 0.000 0.429 7 K N 4.365 124.746 120.400 -0.032 0.000 2.483 7 K HA 0.488 4.808 4.320 -0.000 0.000 0.256 7 K C -0.661 175.925 176.600 -0.023 0.000 0.961 7 K CA -0.686 55.584 56.287 -0.028 0.000 0.873 7 K CB 1.181 33.659 32.500 -0.035 0.000 1.107 7 K HN 0.616 nan 8.250 nan 0.000 0.432 8 K N 4.103 124.493 120.400 -0.017 0.000 2.276 8 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 8 K C 0.420 177.012 176.600 -0.013 0.000 1.044 8 K CA -0.437 55.843 56.287 -0.011 0.000 0.944 8 K CB 0.881 33.377 32.500 -0.007 0.000 1.012 8 K HN 0.416 nan 8.250 nan 0.000 0.472 9 L N 2.733 123.950 121.223 -0.011 0.000 2.585 9 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 9 L C -0.021 176.846 176.870 -0.006 0.000 1.113 9 L CA 0.365 55.199 54.840 -0.011 0.000 0.876 9 L CB 0.523 42.575 42.059 -0.012 0.000 1.072 9 L HN 0.287 nan 8.230 nan 0.000 0.468 10 V N -0.697 119.215 119.914 -0.003 0.000 2.711 10 V HA 0.167 4.287 4.120 -0.000 0.000 0.304 10 V C 1.137 177.231 176.094 -0.001 0.000 1.097 10 V CA -0.811 61.488 62.300 -0.001 0.000 0.906 10 V CB 2.524 34.347 31.823 0.001 0.000 1.015 10 V HN 0.050 nan 8.190 nan 0.000 0.427 11 E N 3.045 123.244 120.200 -0.001 0.000 2.136 11 E HA -0.279 4.070 4.350 -0.000 0.000 0.208 11 E C 2.006 178.607 176.600 0.001 0.000 1.035 11 E CA 2.547 58.946 56.400 -0.000 0.000 0.838 11 E CB 0.099 29.799 29.700 -0.001 0.000 0.748 11 E HN 0.891 nan 8.360 nan 0.000 0.459 12 S N 0.314 116.015 115.700 0.002 0.000 2.447 12 S HA 0.100 4.570 4.470 -0.000 0.000 0.233 12 S C 1.157 175.760 174.600 0.005 0.000 1.006 12 S CA 0.558 58.760 58.200 0.003 0.000 0.957 12 S CB -0.493 62.709 63.200 0.002 0.000 0.773 12 S HN 0.476 nan 8.310 nan 0.000 0.507 13 A N 2.298 125.121 122.820 0.005 0.000 2.580 13 A HA 0.349 4.669 4.320 -0.000 0.000 0.244 13 A C 0.510 178.100 177.584 0.010 0.000 1.045 13 A CA 0.206 52.247 52.037 0.008 0.000 0.761 13 A CB -0.412 18.592 19.000 0.006 0.000 0.962 13 A HN 0.404 nan 8.150 nan 0.000 0.512 14 T N 3.414 117.976 114.554 0.014 0.000 2.780 14 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 14 T C 0.594 175.307 174.700 0.021 0.000 0.949 14 T CA 0.088 62.199 62.100 0.018 0.000 1.074 14 T CB 0.523 69.404 68.868 0.023 0.000 0.910 14 T HN 0.664 nan 8.240 nan 0.000 0.501 15 T N 6.606 121.172 114.554 0.021 0.000 2.853 15 T HA 0.184 4.534 4.350 -0.000 0.000 0.298 15 T C -2.011 172.714 174.700 0.042 0.000 0.978 15 T CA -0.789 61.324 62.100 0.022 0.000 1.152 15 T CB 0.153 69.033 68.868 0.020 0.000 0.914 15 T HN 0.337 nan 8.240 nan 0.000 0.539 16 P HA 0.222 nan 4.420 nan 0.000 0.265 16 P C -0.491 176.919 177.300 0.184 0.000 1.193 16 P CA -0.100 63.060 63.100 0.099 0.000 0.765 16 P CB 0.394 32.123 31.700 0.050 0.000 0.823 17 M N 2.232 121.965 119.600 0.221 0.000 2.421 17 M HA 0.364 4.844 4.480 -0.000 0.000 0.287 17 M C -1.153 175.190 176.300 0.071 0.000 1.183 17 M CA -0.741 54.678 55.300 0.200 0.000 0.916 17 M CB 2.193 34.851 32.600 0.096 0.000 1.701 17 M HN 0.104 nan 8.290 nan 0.000 0.470 18 R N 2.207 122.650 120.500 -0.094 0.000 2.370 18 R HA 0.169 4.509 4.340 -0.000 0.000 0.309 18 R C 1.239 177.470 176.300 -0.115 0.000 1.059 18 R CA 0.687 56.628 56.100 -0.264 0.000 0.981 18 R CB 0.615 30.669 30.300 -0.409 0.000 0.972 18 R HN 1.044 nan 8.270 nan 0.000 0.437 19 G N 1.922 110.669 108.800 -0.089 0.000 2.475 19 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 19 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 19 G C 0.443 175.317 174.900 -0.044 0.000 1.125 19 G CA 1.227 46.299 45.100 -0.047 0.000 0.755 19 G HN 0.659 nan 8.290 nan 0.000 0.565 20 S N -2.727 112.936 115.700 -0.063 0.000 2.776 20 S HA 0.522 4.992 4.470 -0.000 0.000 0.292 20 S C 0.485 175.048 174.600 -0.060 0.000 1.187 20 S CA -0.207 57.964 58.200 -0.049 0.000 0.834 20 S CB 1.757 64.934 63.200 -0.038 0.000 1.199 20 S HN -0.089 nan 8.310 nan 0.000 0.514 21 E N 1.164 121.337 120.200 -0.044 0.000 2.000 21 E HA -0.050 4.300 4.350 -0.000 0.000 0.199 21 E C 1.829 178.396 176.600 -0.055 0.000 1.011 21 E CA 2.144 58.518 56.400 -0.044 0.000 0.836 21 E CB -1.211 28.472 29.700 -0.029 0.000 0.778 21 E HN 0.900 nan 8.360 nan 0.000 0.462 22 G N 0.392 109.163 108.800 -0.047 0.000 3.094 22 G HA2 0.206 4.166 3.960 -0.000 0.000 0.208 22 G HA3 0.206 4.166 3.960 -0.000 0.000 0.208 22 G C 0.307 175.168 174.900 -0.066 0.000 1.189 22 G CA 0.422 45.493 45.100 -0.049 0.000 0.856 22 G HN 0.390 nan 8.290 nan 0.000 0.510 23 A N -0.079 122.688 122.820 -0.089 0.000 2.546 23 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 23 A C 1.666 179.165 177.584 -0.142 0.000 1.063 23 A CA 0.541 52.510 52.037 -0.114 0.000 0.757 23 A CB 0.565 19.477 19.000 -0.145 0.000 0.991 23 A HN 0.721 nan 8.150 nan 0.000 0.503 24 A N 2.794 125.548 122.820 -0.110 0.000 1.975 24 A HA 0.444 4.764 4.320 -0.000 0.000 0.215 24 A C 1.264 178.772 177.584 -0.126 0.000 1.170 24 A CA 1.388 53.368 52.037 -0.096 0.000 0.656 24 A CB -0.348 18.620 19.000 -0.053 0.000 0.821 24 A HN 1.456 nan 8.150 nan 0.000 0.449 25 G N -2.499 106.213 108.800 -0.148 0.000 2.685 25 G HA2 0.539 4.498 3.960 -0.000 0.000 0.298 25 G HA3 0.539 4.498 3.960 -0.000 0.000 0.298 25 G C -1.369 173.379 174.900 -0.254 0.000 1.277 25 G CA -0.645 44.382 45.100 -0.121 0.000 0.986 25 G HN 0.078 nan 8.290 nan 0.000 0.487 26 Y N 0.525 120.817 120.300 -0.014 0.000 2.331 26 Y HA 0.270 4.819 4.550 -0.001 0.000 0.338 26 Y C 0.136 176.035 175.900 -0.001 0.000 0.992 26 Y CA -0.959 57.136 58.100 -0.007 0.000 1.121 26 Y CB 1.343 39.799 38.460 -0.008 0.000 1.184 26 Y HN 0.288 nan 8.280 nan 0.000 0.469 27 D N 3.888 124.354 120.400 0.109 0.000 2.450 27 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 27 D C -0.186 176.165 176.300 0.085 0.000 1.162 27 D CA 0.543 54.588 54.000 0.075 0.000 0.879 27 D CB 0.972 41.800 40.800 0.048 0.000 1.163 27 D HN 0.261 nan 8.370 nan 0.000 0.472 28 I N 2.067 122.678 120.570 0.068 0.000 2.339 28 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 28 I C 0.606 176.751 176.117 0.047 0.000 0.994 28 I CA -0.430 60.905 61.300 0.058 0.000 1.191 28 I CB 1.027 39.060 38.000 0.055 0.000 1.343 28 I HN 0.057 nan 8.210 nan 0.000 0.458 29 S N 3.822 119.546 115.700 0.041 0.000 2.654 29 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 29 S C 0.153 174.772 174.600 0.030 0.000 1.180 29 S CA -0.500 57.720 58.200 0.033 0.000 1.021 29 S CB 1.803 65.020 63.200 0.028 0.000 1.018 29 S HN 0.644 nan 8.310 nan 0.000 0.532 30 S N 0.558 116.273 115.700 0.026 0.000 2.480 30 S HA 0.320 4.790 4.470 -0.000 0.000 0.286 30 S C -0.026 174.583 174.600 0.015 0.000 1.180 30 S CA -0.590 57.624 58.200 0.023 0.000 1.075 30 S CB 0.942 64.155 63.200 0.022 0.000 0.996 30 S HN 0.526 nan 8.310 nan 0.000 0.487 31 V N 5.857 125.781 119.914 0.015 0.000 3.063 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.379 31 V C -0.292 175.806 176.094 0.007 0.000 1.310 31 V CA 0.331 62.637 62.300 0.010 0.000 1.333 31 V CB -1.437 30.393 31.823 0.012 0.000 1.331 31 V HN 0.918 nan 8.190 nan 0.000 0.527 32 E N -1.096 119.106 120.200 0.004 0.000 2.392 32 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 32 E C -2.036 174.559 176.600 -0.007 0.000 1.088 32 E CA -0.916 55.484 56.400 0.000 0.000 0.850 32 E CB 0.961 30.665 29.700 0.005 0.000 1.267 32 E HN 0.058 nan 8.360 nan 0.000 0.438 33 D N 1.488 121.880 120.400 -0.014 0.000 2.232 33 D HA 0.486 5.126 4.640 -0.000 0.000 0.242 33 D C -0.126 176.161 176.300 -0.023 0.000 1.093 33 D CA -0.097 53.886 54.000 -0.027 0.000 0.845 33 D CB 1.828 42.609 40.800 -0.032 0.000 1.124 33 D HN 0.484 nan 8.370 nan 0.000 0.467 34 V N -0.856 119.041 119.914 -0.028 0.000 3.202 34 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 34 V C -0.760 175.317 176.094 -0.028 0.000 1.283 34 V CA -0.949 61.340 62.300 -0.017 0.000 1.065 34 V CB 2.105 33.930 31.823 0.004 0.000 1.079 34 V HN 0.153 nan 8.190 nan 0.000 0.448 35 V N 1.336 121.244 119.914 -0.011 0.000 2.483 35 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 35 V C -0.158 175.952 176.094 0.027 0.000 1.027 35 V CA -0.391 61.904 62.300 -0.008 0.000 0.855 35 V CB 1.684 33.498 31.823 -0.015 0.000 0.995 35 V HN 1.061 nan 8.190 nan 0.000 0.424 36 V N 8.406 128.358 119.914 0.062 0.000 2.322 36 V HA 0.463 4.583 4.120 -0.000 0.000 0.258 36 V C -1.846 174.278 176.094 0.051 0.000 1.074 36 V CA -1.994 60.349 62.300 0.071 0.000 0.909 36 V CB 1.086 32.972 31.823 0.104 0.000 1.090 36 V HN 0.776 nan 8.190 nan 0.000 0.486 37 P HA 0.040 nan 4.420 nan 0.000 0.264 37 P C 0.137 177.427 177.300 -0.017 0.000 1.179 37 P CA 0.340 63.447 63.100 0.011 0.000 0.763 37 P CB 0.661 32.370 31.700 0.015 0.000 0.806 38 A N 4.150 126.961 122.820 -0.016 0.000 2.587 38 A HA 0.051 4.371 4.320 -0.000 0.000 0.235 38 A C 1.174 178.714 177.584 -0.074 0.000 1.044 38 A CA 0.228 52.238 52.037 -0.044 0.000 0.754 38 A CB -0.911 18.077 19.000 -0.021 0.000 0.968 38 A HN 0.640 nan 8.150 nan 0.000 0.509 39 M N 0.050 119.559 119.600 -0.152 0.000 2.545 39 M HA -0.205 4.275 4.480 -0.000 0.000 0.192 39 M C 0.613 176.868 176.300 -0.074 0.000 0.512 39 M CA 1.478 56.681 55.300 -0.162 0.000 0.508 39 M CB -1.693 30.886 32.600 -0.035 0.000 1.844 39 M HN 1.233 nan 8.290 nan 0.000 0.756 40 G N -0.609 108.125 108.800 -0.110 0.000 3.211 40 G HA2 0.946 4.906 3.960 -0.000 0.000 0.262 40 G HA3 0.946 4.906 3.960 -0.000 0.000 0.262 40 G C -0.704 174.262 174.900 0.110 0.000 1.352 40 G CA -0.454 44.679 45.100 0.054 0.000 1.004 40 G HN 0.564 nan 8.290 nan 0.000 0.559 41 R N -1.912 118.686 120.500 0.163 0.000 2.692 41 R HA 0.731 5.070 4.340 -0.000 0.000 0.269 41 R C -1.573 174.792 176.300 0.107 0.000 1.030 41 R CA -0.817 55.394 56.100 0.185 0.000 0.882 41 R CB 1.517 31.983 30.300 0.276 0.000 1.250 41 R HN 0.972 nan 8.270 nan 0.000 0.465 42 I N -2.199 118.426 120.570 0.091 0.000 2.984 42 I HA 0.781 4.950 4.170 -0.000 0.000 0.303 42 I C -1.139 175.013 176.117 0.060 0.000 1.381 42 I CA -1.178 60.161 61.300 0.065 0.000 0.988 42 I CB 1.924 39.956 38.000 0.053 0.000 1.307 42 I HN 0.884 nan 8.210 nan 0.000 0.460 43 A N 2.578 125.427 122.820 0.048 0.000 2.304 43 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 43 A C -0.599 177.011 177.584 0.043 0.000 1.132 43 A CA -0.646 51.417 52.037 0.044 0.000 0.819 43 A CB 0.976 19.999 19.000 0.038 0.000 1.094 43 A HN 0.807 nan 8.150 nan 0.000 0.492 44 V N 1.925 121.866 119.914 0.045 0.000 2.487 44 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 44 V C 0.389 176.508 176.094 0.041 0.000 1.028 44 V CA -0.601 61.724 62.300 0.042 0.000 0.860 44 V CB 1.602 33.452 31.823 0.045 0.000 0.991 44 V HN 0.903 nan 8.190 nan 0.000 0.427 45 S N 2.759 118.480 115.700 0.036 0.000 2.549 45 S HA 0.187 4.657 4.470 -0.000 0.000 0.283 45 S C 1.245 175.865 174.600 0.033 0.000 1.320 45 S CA 0.314 58.535 58.200 0.036 0.000 1.058 45 S CB 0.996 64.213 63.200 0.028 0.000 0.882 45 S HN 1.036 nan 8.310 nan 0.000 0.498 46 T N -0.650 113.926 114.554 0.037 0.000 2.969 46 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 46 T C 1.278 175.994 174.700 0.026 0.000 1.021 46 T CA 0.382 62.502 62.100 0.034 0.000 1.003 46 T CB 0.013 68.906 68.868 0.041 0.000 1.040 46 T HN 1.127 nan 8.240 nan 0.000 0.492 47 G N 2.451 111.266 108.800 0.025 0.000 2.160 47 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 47 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 47 G C -0.037 174.868 174.900 0.009 0.000 1.022 47 G CA 0.349 45.458 45.100 0.015 0.000 0.741 47 G HN 1.177 nan 8.290 nan 0.000 0.508 48 I N -3.577 117.001 120.570 0.013 0.000 2.769 48 I HA 0.847 5.016 4.170 -0.000 0.000 0.298 48 I C -0.343 175.772 176.117 -0.003 0.000 1.128 48 I CA -1.235 60.066 61.300 0.002 0.000 1.031 48 I CB 2.339 40.342 38.000 0.004 0.000 1.235 48 I HN -0.041 nan 8.210 nan 0.000 0.423 49 S N 6.047 121.729 115.700 -0.031 0.000 2.473 49 S HA 0.763 5.233 4.470 -0.000 0.000 0.307 49 S C -0.410 174.161 174.600 -0.048 0.000 1.094 49 S CA -0.609 57.551 58.200 -0.067 0.000 1.070 49 S CB 1.557 64.695 63.200 -0.104 0.000 1.019 49 S HN 0.651 nan 8.310 nan 0.000 0.480 50 I N 1.009 121.561 120.570 -0.030 0.000 3.042 50 I HA 0.678 4.847 4.170 -0.000 0.000 0.310 50 I C -1.067 175.044 176.117 -0.012 0.000 1.117 50 I CA -1.325 59.961 61.300 -0.024 0.000 1.003 50 I CB 2.109 40.094 38.000 -0.025 0.000 1.228 50 I HN 0.707 nan 8.210 nan 0.000 0.443 51 R N 3.871 124.357 120.500 -0.024 0.000 2.451 51 R HA 0.650 4.990 4.340 -0.000 0.000 0.307 51 R C -1.047 175.239 176.300 -0.022 0.000 0.965 51 R CA -0.563 55.531 56.100 -0.010 0.000 0.865 51 R CB 1.587 31.877 30.300 -0.017 0.000 1.174 51 R HN 0.721 nan 8.270 nan 0.000 0.455 52 V N 2.170 122.082 119.914 -0.003 0.000 2.904 52 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 52 V C -2.265 173.826 176.094 -0.005 0.000 1.067 52 V CA -2.126 60.162 62.300 -0.020 0.000 1.044 52 V CB 0.758 32.579 31.823 -0.004 0.000 1.050 52 V HN 0.642 nan 8.190 nan 0.000 0.475 53 P HA 0.143 nan 4.420 nan 0.000 0.269 53 P C -0.981 176.331 177.300 0.020 0.000 1.211 53 P CA 0.161 63.264 63.100 0.004 0.000 0.781 53 P CB 0.111 31.815 31.700 0.007 0.000 0.877 54 D N 0.270 120.682 120.400 0.020 0.000 2.351 54 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 54 D C 1.155 177.475 176.300 0.032 0.000 1.137 54 D CA 0.733 54.749 54.000 0.027 0.000 0.879 54 D CB -0.044 40.768 40.800 0.020 0.000 1.181 54 D HN 0.631 nan 8.370 nan 0.000 0.448 55 G N 1.320 110.145 108.800 0.042 0.000 2.131 55 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.223 55 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.223 55 G C 0.337 175.277 174.900 0.066 0.000 0.990 55 G CA 0.180 45.308 45.100 0.047 0.000 0.671 55 G HN 0.888 nan 8.290 nan 0.000 0.521 56 T N -2.561 112.044 114.554 0.084 0.000 2.731 56 T HA 0.767 5.117 4.350 -0.000 0.000 0.300 56 T C -0.752 174.059 174.700 0.184 0.000 1.283 56 T CA -0.243 61.927 62.100 0.117 0.000 1.005 56 T CB 2.573 71.472 68.868 0.052 0.000 1.420 56 T HN 1.718 nan 8.240 nan 0.000 0.503 57 Y N -1.287 119.024 120.300 0.018 0.000 2.588 57 Y HA 0.807 5.357 4.550 0.000 0.000 0.343 57 Y C -0.301 175.611 175.900 0.020 0.000 1.065 57 Y CA -1.414 56.696 58.100 0.017 0.000 1.038 57 Y CB 1.147 39.613 38.460 0.011 0.000 1.297 57 Y HN 1.020 nan 8.280 nan 0.000 0.467 58 G N 3.469 112.236 108.800 -0.054 0.000 2.457 58 G HA2 0.359 4.319 3.960 -0.000 0.000 0.316 58 G HA3 0.359 4.319 3.960 -0.000 0.000 0.316 58 G C -0.951 173.829 174.900 -0.201 0.000 1.030 58 G CA -0.903 44.100 45.100 -0.162 0.000 1.073 58 G HN 0.761 nan 8.290 nan 0.000 0.430 59 R N 3.420 123.666 120.500 -0.424 0.000 2.254 59 R HA 0.206 4.546 4.340 -0.000 0.000 0.318 59 R C -0.168 176.097 176.300 -0.058 0.000 1.031 59 R CA -0.817 55.154 56.100 -0.216 0.000 0.905 59 R CB 0.604 30.720 30.300 -0.308 0.000 1.050 59 R HN 0.245 nan 8.270 nan 0.000 0.456 60 I N 4.832 125.410 120.570 0.012 0.000 2.227 60 I HA 0.153 4.323 4.170 -0.000 0.000 0.297 60 I C 0.710 176.845 176.117 0.030 0.000 1.173 60 I CA -0.208 61.107 61.300 0.025 0.000 1.356 60 I CB -0.611 37.410 38.000 0.035 0.000 1.485 60 I HN 0.533 nan 8.210 nan 0.000 0.604 61 A N 8.434 131.267 122.820 0.021 0.000 2.304 61 A HA 0.693 5.013 4.320 -0.000 0.000 0.271 61 A C -2.340 175.262 177.584 0.029 0.000 1.091 61 A CA -1.173 50.879 52.037 0.025 0.000 0.812 61 A CB 0.026 19.035 19.000 0.015 0.000 1.056 61 A HN 0.348 nan 8.150 nan 0.000 0.489 62 P HA 0.244 nan 4.420 nan 0.000 0.275 62 P C -0.761 176.558 177.300 0.031 0.000 1.228 62 P CA -0.101 63.019 63.100 0.033 0.000 0.786 62 P CB 0.493 32.215 31.700 0.038 0.000 0.927 63 R N 1.665 122.184 120.500 0.032 0.000 2.202 63 R HA 0.168 4.508 4.340 -0.000 0.000 0.334 63 R C 1.534 177.864 176.300 0.050 0.000 1.036 63 R CA -0.149 55.972 56.100 0.036 0.000 0.878 63 R CB 0.511 30.833 30.300 0.037 0.000 1.067 63 R HN 0.516 nan 8.270 nan 0.000 0.457 64 S N 3.349 119.077 115.700 0.047 0.000 2.412 64 S HA -0.281 4.189 4.470 -0.000 0.000 0.246 64 S C 2.015 176.686 174.600 0.118 0.000 1.073 64 S CA 2.294 60.530 58.200 0.060 0.000 1.186 64 S CB -0.421 62.797 63.200 0.030 0.000 1.084 64 S HN 0.883 nan 8.310 nan 0.000 0.434 65 G N 1.145 110.022 108.800 0.127 0.000 2.459 65 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 65 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 65 G C 1.404 176.432 174.900 0.214 0.000 1.183 65 G CA 1.189 46.405 45.100 0.193 0.000 0.776 65 G HN 0.491 nan 8.290 nan 0.000 0.552 66 L N 1.345 122.660 121.223 0.154 0.000 2.042 66 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 66 L C 3.276 180.187 176.870 0.068 0.000 1.076 66 L CA 1.897 56.799 54.840 0.104 0.000 0.749 66 L CB -0.784 41.243 42.059 -0.052 0.000 0.893 66 L HN 0.306 nan 8.230 nan 0.000 0.432 67 A N -1.776 121.083 122.820 0.066 0.000 1.855 67 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 67 A C 2.298 179.930 177.584 0.079 0.000 1.191 67 A CA 1.606 53.677 52.037 0.057 0.000 0.613 67 A CB -0.994 18.050 19.000 0.072 0.000 0.829 67 A HN 0.442 nan 8.150 nan 0.000 0.442 68 Y N 0.812 121.109 120.300 -0.005 0.000 2.133 68 Y HA -0.121 4.429 4.550 -0.001 0.000 0.287 68 Y C 2.126 177.974 175.900 -0.087 0.000 1.134 68 Y CA 2.146 60.227 58.100 -0.031 0.000 1.133 68 Y CB -0.098 38.349 38.460 -0.022 0.000 0.987 68 Y HN 0.151 nan 8.280 nan 0.000 0.502 69 K N -1.141 119.073 120.400 -0.309 0.000 2.296 69 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 69 K C 0.473 176.543 176.600 -0.883 0.000 1.048 69 K CA 1.146 57.042 56.287 -0.651 0.000 0.966 69 K CB -0.062 32.120 32.500 -0.530 0.000 0.754 69 K HN 0.460 nan 8.250 nan 0.000 0.466 70 Y N -0.730 119.447 120.300 -0.206 0.000 2.672 70 Y HA 0.234 4.785 4.550 0.001 0.000 0.252 70 Y C 0.999 176.767 175.900 -0.219 0.000 1.132 70 Y CA -0.143 57.822 58.100 -0.225 0.000 1.228 70 Y CB 0.849 39.067 38.460 -0.404 0.000 1.310 70 Y HN 0.133 nan 8.280 nan 0.000 0.549 71 G N 1.507 110.255 108.800 -0.086 0.000 2.283 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 71 G C -0.150 174.711 174.900 -0.064 0.000 1.029 71 G CA 0.069 45.130 45.100 -0.066 0.000 0.840 71 G HN 0.195 nan 8.290 nan 0.000 0.505 72 I N 0.696 121.222 120.570 -0.074 0.000 2.325 72 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 72 I C 0.238 176.354 176.117 -0.002 0.000 1.019 72 I CA -0.638 60.609 61.300 -0.087 0.000 1.302 72 I CB 1.276 39.158 38.000 -0.196 0.000 1.401 72 I HN 0.141 nan 8.210 nan 0.000 0.485 73 D N 5.378 125.812 120.400 0.058 0.000 2.326 73 D HA 0.458 5.098 4.640 -0.000 0.000 0.248 73 D C -0.980 175.380 176.300 0.099 0.000 1.001 73 D CA -0.367 53.696 54.000 0.104 0.000 0.961 73 D CB 2.282 43.196 40.800 0.190 0.000 1.183 73 D HN 0.109 nan 8.370 nan 0.000 0.502 74 V N 3.313 123.274 119.914 0.077 0.000 2.326 74 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 74 V C 0.293 176.418 176.094 0.052 0.000 1.015 74 V CA -0.658 61.680 62.300 0.064 0.000 0.823 74 V CB 0.824 32.677 31.823 0.049 0.000 1.009 74 V HN 0.447 nan 8.190 nan 0.000 0.436 75 L N 3.893 125.145 121.223 0.049 0.000 2.475 75 L HA 0.626 4.966 4.340 -0.000 0.000 0.253 75 L C 1.409 178.287 176.870 0.013 0.000 1.198 75 L CA 0.574 55.422 54.840 0.013 0.000 0.814 75 L CB 0.578 42.633 42.059 -0.007 0.000 1.134 75 L HN 0.843 nan 8.230 nan 0.000 0.478 76 A N 1.408 124.227 122.820 -0.001 0.000 5.391 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.315 76 A C 1.253 178.849 177.584 0.021 0.000 1.874 76 A CA 1.914 53.950 52.037 -0.000 0.000 0.714 76 A CB -2.003 16.991 19.000 -0.010 0.000 1.335 76 A HN 1.845 nan 8.150 nan 0.000 0.382 77 G N -4.298 104.516 108.800 0.022 0.000 2.231 77 G HA2 0.139 4.099 3.960 -0.000 0.000 0.206 77 G HA3 0.139 4.099 3.960 -0.000 0.000 0.206 77 G C 0.446 175.404 174.900 0.097 0.000 0.996 77 G CA 0.648 45.779 45.100 0.051 0.000 0.645 77 G HN 1.956 nan 8.290 nan 0.000 0.498 78 V N 1.996 121.963 119.914 0.087 0.000 2.427 78 V HA 0.519 4.639 4.120 -0.000 0.000 0.268 78 V C 0.082 176.219 176.094 0.072 0.000 1.046 78 V CA -0.035 62.356 62.300 0.152 0.000 0.970 78 V CB 1.127 32.950 31.823 -0.000 0.000 1.001 78 V HN 0.264 nan 8.190 nan 0.000 0.476 79 I N 5.432 126.106 120.570 0.173 0.000 2.371 79 I HA 0.304 4.474 4.170 -0.000 0.000 0.282 79 I C 0.312 176.522 176.117 0.154 0.000 1.031 79 I CA -0.455 60.887 61.300 0.070 0.000 1.180 79 I CB 1.072 39.120 38.000 0.080 0.000 1.336 79 I HN 0.536 nan 8.210 nan 0.000 0.467 80 D N 4.193 124.642 120.400 0.081 0.000 2.443 80 D HA -0.002 4.638 4.640 -0.000 0.000 0.239 80 D C 1.291 177.680 176.300 0.147 0.000 1.136 80 D CA 0.279 54.343 54.000 0.107 0.000 0.879 80 D CB 1.089 41.923 40.800 0.057 0.000 1.195 80 D HN 0.605 nan 8.370 nan 0.000 0.443 81 S N 1.609 117.385 115.700 0.126 0.000 2.402 81 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 81 S C 1.017 175.673 174.600 0.092 0.000 1.030 81 S CA 1.325 59.585 58.200 0.101 0.000 1.003 81 S CB -0.107 63.140 63.200 0.078 0.000 0.813 81 S HN 0.616 nan 8.310 nan 0.000 0.477 82 D N -0.609 119.850 120.400 0.098 0.000 2.395 82 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 82 D C -0.012 176.366 176.300 0.129 0.000 1.146 82 D CA -0.687 53.363 54.000 0.084 0.000 0.830 82 D CB -0.806 40.030 40.800 0.060 0.000 0.958 82 D HN 0.500 nan 8.370 nan 0.000 0.501 83 Y N 1.506 121.816 120.300 0.016 0.000 2.346 83 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 83 Y C 0.916 176.820 175.900 0.007 0.000 1.178 83 Y CA -0.437 57.671 58.100 0.014 0.000 1.331 83 Y CB 0.962 39.434 38.460 0.021 0.000 1.253 83 Y HN -0.229 nan 8.280 nan 0.000 0.529 84 R N 3.126 123.256 120.500 -0.616 0.000 2.517 84 R HA 0.229 4.569 4.340 -0.000 0.000 0.265 84 R C 0.737 176.642 176.300 -0.659 0.000 0.921 84 R CA 0.455 56.259 56.100 -0.494 0.000 1.054 84 R CB 0.258 30.423 30.300 -0.225 0.000 1.340 84 R HN 0.868 nan 8.270 nan 0.000 0.551 85 G N 0.799 108.893 108.800 -1.176 0.000 2.525 85 G HA2 0.029 3.989 3.960 -0.000 0.000 0.276 85 G HA3 0.029 3.989 3.960 -0.000 0.000 0.276 85 G C -0.333 174.311 174.900 -0.427 0.000 1.388 85 G CA -0.360 44.366 45.100 -0.623 0.000 1.050 85 G HN 0.109 nan 8.290 nan 0.000 0.520 86 E N -1.751 118.406 120.200 -0.070 0.000 2.374 86 E HA 0.325 4.675 4.350 -0.000 0.000 0.260 86 E C -0.628 176.109 176.600 0.228 0.000 1.101 86 E CA -0.553 55.871 56.400 0.040 0.000 0.907 86 E CB 0.997 30.724 29.700 0.045 0.000 1.014 86 E HN 0.068 nan 8.360 nan 0.000 0.427 87 V N 4.004 124.030 119.914 0.186 0.000 2.350 87 V HA 0.265 4.385 4.120 -0.000 0.000 0.276 87 V C 0.020 176.187 176.094 0.120 0.000 1.028 87 V CA -0.467 61.961 62.300 0.213 0.000 0.860 87 V CB 0.958 32.873 31.823 0.153 0.000 0.990 87 V HN 0.588 nan 8.190 nan 0.000 0.453 88 K N 3.140 123.600 120.400 0.099 0.000 2.123 88 K HA 0.762 5.082 4.320 -0.000 0.000 0.248 88 K C -1.154 175.474 176.600 0.047 0.000 0.969 88 K CA -0.853 55.473 56.287 0.065 0.000 0.882 88 K CB 2.451 34.986 32.500 0.059 0.000 1.080 88 K HN 0.395 nan 8.250 nan 0.000 0.441 89 V N 3.369 123.311 119.914 0.046 0.000 2.304 89 V HA 0.196 4.316 4.120 -0.000 0.000 0.278 89 V C -0.546 175.575 176.094 0.046 0.000 1.018 89 V CA -0.848 61.478 62.300 0.044 0.000 0.814 89 V CB 0.731 32.582 31.823 0.047 0.000 1.021 89 V HN 0.556 nan 8.190 nan 0.000 0.440 90 I N 6.231 126.827 120.570 0.042 0.000 2.452 90 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 90 I C 0.121 176.280 176.117 0.069 0.000 1.079 90 I CA 0.630 61.961 61.300 0.051 0.000 1.387 90 I CB 0.378 38.401 38.000 0.038 0.000 1.404 90 I HN 0.369 nan 8.210 nan 0.000 0.522 91 L N 6.922 128.197 121.223 0.086 0.000 2.342 91 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 91 L C -1.032 175.938 176.870 0.167 0.000 1.008 91 L CA -1.034 53.867 54.840 0.102 0.000 0.818 91 L CB 1.779 43.882 42.059 0.074 0.000 1.296 91 L HN 0.475 nan 8.230 nan 0.000 0.427 92 Y N 2.440 122.747 120.300 0.012 0.000 2.338 92 Y HA 0.286 4.836 4.550 -0.000 0.000 0.333 92 Y C -0.356 175.548 175.900 0.007 0.000 0.968 92 Y CA -0.591 57.517 58.100 0.012 0.000 1.123 92 Y CB 1.643 40.109 38.460 0.010 0.000 1.165 92 Y HN 0.609 nan 8.280 nan 0.000 0.452 93 N N 3.581 122.001 118.700 -0.467 0.000 2.414 93 N HA 0.067 4.807 4.740 -0.000 0.000 0.256 93 N C 0.593 175.680 175.510 -0.705 0.000 1.029 93 N CA 0.218 53.029 53.050 -0.398 0.000 0.948 93 N CB 1.022 39.390 38.487 -0.199 0.000 1.102 93 N HN 0.846 nan 8.380 nan 0.000 0.496 94 T N -0.704 113.580 114.554 -0.449 0.000 3.065 94 T HA -0.019 4.331 4.350 -0.000 0.000 0.252 94 T C 1.161 175.759 174.700 -0.169 0.000 1.099 94 T CA 0.247 62.153 62.100 -0.323 0.000 1.063 94 T CB -0.200 68.630 68.868 -0.064 0.000 0.948 94 T HN 0.537 nan 8.240 nan 0.000 0.506 95 T N -0.146 114.321 114.554 -0.144 0.000 2.810 95 T HA 0.442 4.792 4.350 -0.000 0.000 0.277 95 T C 0.278 174.935 174.700 -0.071 0.000 0.973 95 T CA -0.732 61.319 62.100 -0.082 0.000 0.949 95 T CB 1.280 70.115 68.868 -0.055 0.000 1.075 95 T HN 0.141 nan 8.240 nan 0.000 0.537 96 E N -0.398 119.778 120.200 -0.039 0.000 2.496 96 E HA 0.248 4.598 4.350 -0.000 0.000 0.202 96 E C -0.097 176.497 176.600 -0.010 0.000 1.021 96 E CA -0.277 56.108 56.400 -0.026 0.000 1.015 96 E CB 0.320 30.009 29.700 -0.017 0.000 1.102 96 E HN 0.422 nan 8.360 nan 0.000 0.452 97 R N 1.269 121.769 120.500 0.001 0.000 2.473 97 R HA 0.152 4.492 4.340 -0.000 0.000 0.303 97 R C -1.180 175.152 176.300 0.054 0.000 1.002 97 R CA -0.595 55.521 56.100 0.027 0.000 0.884 97 R CB 0.352 30.676 30.300 0.039 0.000 1.173 97 R HN -0.172 nan 8.270 nan 0.000 0.464 98 D N 2.615 123.039 120.400 0.041 0.000 2.515 98 D HA -0.136 4.504 4.640 -0.000 0.000 0.230 98 D C -0.781 175.588 176.300 0.114 0.000 1.181 98 D CA 1.051 55.084 54.000 0.054 0.000 0.875 98 D CB 0.349 41.162 40.800 0.021 0.000 1.213 98 D HN 0.514 nan 8.370 nan 0.000 0.478 99 Y N 0.985 121.273 120.300 -0.021 0.000 2.361 99 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 99 Y C -1.033 174.835 175.900 -0.054 0.000 0.965 99 Y CA -1.064 57.016 58.100 -0.034 0.000 1.091 99 Y CB 0.677 39.114 38.460 -0.038 0.000 1.182 99 Y HN 0.124 nan 8.280 nan 0.000 0.450 100 I N 7.036 127.220 120.570 -0.643 0.000 2.385 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 100 I C -0.537 175.206 176.117 -0.623 0.000 0.988 100 I CA -0.272 60.747 61.300 -0.469 0.000 1.265 100 I CB 1.216 39.033 38.000 -0.305 0.000 1.388 100 I HN 0.486 nan 8.210 nan 0.000 0.480 101 I N 6.067 126.469 120.570 -0.280 0.000 2.382 101 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 101 I C -0.254 175.796 176.117 -0.111 0.000 1.002 101 I CA -0.716 60.486 61.300 -0.162 0.000 1.135 101 I CB 0.749 38.740 38.000 -0.014 0.000 1.288 101 I HN 0.484 nan 8.210 nan 0.000 0.448 102 K N 5.892 126.226 120.400 -0.109 0.000 2.130 102 K HA 0.416 4.736 4.320 -0.000 0.000 0.268 102 K C -0.412 176.165 176.600 -0.039 0.000 0.983 102 K CA -0.976 55.268 56.287 -0.072 0.000 0.893 102 K CB 1.227 33.681 32.500 -0.077 0.000 1.066 102 K HN 0.370 nan 8.250 nan 0.000 0.450 103 K N 0.670 121.054 120.400 -0.027 0.000 2.548 103 K HA -0.160 4.160 4.320 -0.000 0.000 0.277 103 K C 0.965 177.560 176.600 -0.009 0.000 1.001 103 K CA 1.326 57.605 56.287 -0.013 0.000 1.102 103 K CB -0.093 32.401 32.500 -0.011 0.000 0.848 103 K HN 0.962 nan 8.250 nan 0.000 0.487 104 G N 2.155 110.955 108.800 -0.000 0.000 2.176 104 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.253 104 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.253 104 G C -0.290 174.614 174.900 0.007 0.000 0.979 104 G CA -0.049 45.054 45.100 0.004 0.000 0.641 104 G HN 0.671 nan 8.290 nan 0.000 0.530 105 D N 0.426 120.830 120.400 0.005 0.000 2.302 105 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 105 D C 0.893 177.209 176.300 0.026 0.000 1.094 105 D CA -0.170 53.837 54.000 0.011 0.000 0.897 105 D CB 0.526 41.329 40.800 0.004 0.000 1.200 105 D HN 0.271 nan 8.370 nan 0.000 0.429 106 R N 2.452 122.970 120.500 0.031 0.000 2.272 106 R HA 0.181 4.521 4.340 -0.000 0.000 0.334 106 R C 1.313 177.639 176.300 0.043 0.000 1.117 106 R CA -0.096 56.026 56.100 0.036 0.000 0.966 106 R CB 0.384 30.704 30.300 0.035 0.000 1.049 106 R HN 0.514 nan 8.270 nan 0.000 0.477 107 I N -1.273 119.324 120.570 0.045 0.000 3.645 107 I HA 0.351 4.521 4.170 -0.000 0.000 0.300 107 I C 0.514 176.654 176.117 0.040 0.000 1.260 107 I CA 0.151 61.480 61.300 0.049 0.000 1.365 107 I CB 0.489 38.523 38.000 0.057 0.000 1.077 107 I HN 0.384 nan 8.210 nan 0.000 0.439 108 A N 1.389 124.234 122.820 0.041 0.000 2.536 108 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 108 A C -1.589 176.022 177.584 0.045 0.000 1.119 108 A CA -0.694 51.367 52.037 0.040 0.000 0.654 108 A CB 1.015 20.040 19.000 0.041 0.000 1.291 108 A HN 0.399 nan 8.150 nan 0.000 0.439 109 Q N 0.124 119.950 119.800 0.043 0.000 2.356 109 Q HA 0.735 5.075 4.340 -0.000 0.000 0.270 109 Q C -1.622 174.416 176.000 0.063 0.000 1.058 109 Q CA -0.812 55.023 55.803 0.053 0.000 0.802 109 Q CB 2.028 30.784 28.738 0.030 0.000 1.303 109 Q HN 0.764 nan 8.270 nan 0.000 0.444 110 L N 3.631 124.923 121.223 0.115 0.000 2.292 110 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 110 L C -1.370 175.597 176.870 0.161 0.000 1.065 110 L CA -0.394 54.514 54.840 0.114 0.000 0.806 110 L CB 1.007 43.131 42.059 0.109 0.000 1.175 110 L HN 0.750 nan 8.230 nan 0.000 0.431 111 I N 6.482 127.075 120.570 0.038 0.000 2.418 111 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 111 I C -0.635 175.431 176.117 -0.086 0.000 1.008 111 I CA -0.585 60.723 61.300 0.013 0.000 1.104 111 I CB 1.639 39.612 38.000 -0.046 0.000 1.264 111 I HN 0.459 nan 8.210 nan 0.000 0.438 112 L N 6.908 128.131 121.223 0.000 0.000 2.387 112 L HA 0.283 4.623 4.340 -0.000 0.000 0.267 112 L C 0.296 177.123 176.870 -0.072 0.000 1.197 112 L CA -0.206 54.598 54.840 -0.060 0.000 1.070 112 L CB -0.594 41.475 42.059 0.016 0.000 1.349 112 L HN 0.568 nan 8.230 nan 0.000 0.422 113 E N 2.641 122.728 120.200 -0.188 0.000 2.313 113 E HA 0.188 4.538 4.350 -0.000 0.000 0.276 113 E C -0.516 176.104 176.600 0.032 0.000 1.031 113 E CA -0.484 55.864 56.400 -0.088 0.000 0.857 113 E CB 1.135 30.758 29.700 -0.129 0.000 1.040 113 E HN 0.478 nan 8.360 nan 0.000 0.408 114 Q N 2.501 122.336 119.800 0.059 0.000 2.286 114 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 114 Q C 0.094 176.160 176.000 0.110 0.000 0.941 114 Q CA 0.039 55.889 55.803 0.078 0.000 0.912 114 Q CB 0.750 29.518 28.738 0.050 0.000 1.192 114 Q HN 0.489 nan 8.270 nan 0.000 0.410 115 I N -1.852 118.785 120.570 0.113 0.000 3.174 115 I HA 0.765 4.935 4.170 -0.000 0.000 0.313 115 I C -1.137 175.013 176.117 0.054 0.000 1.155 115 I CA -1.323 60.033 61.300 0.092 0.000 0.977 115 I CB 1.897 39.962 38.000 0.108 0.000 1.248 115 I HN 0.338 nan 8.210 nan 0.000 0.453 116 V N 1.752 121.685 119.914 0.032 0.000 2.628 116 V HA 0.683 4.802 4.120 -0.000 0.000 0.306 116 V C -0.139 175.960 176.094 0.009 0.000 1.045 116 V CA 0.080 62.392 62.300 0.020 0.000 0.905 116 V CB 2.201 34.033 31.823 0.015 0.000 0.997 116 V HN 0.982 nan 8.190 nan 0.000 0.436 117 T N 3.763 118.322 114.554 0.007 0.000 3.658 117 T HA 0.470 4.820 4.350 -0.000 0.000 0.245 117 T C -1.673 173.027 174.700 -0.000 0.000 1.292 117 T CA -0.750 61.350 62.100 -0.001 0.000 1.598 117 T CB 0.223 69.091 68.868 0.000 0.000 0.861 117 T HN 0.738 nan 8.240 nan 0.000 0.663 118 P HA 0.546 nan 4.420 nan 0.000 0.297 118 P C 0.675 177.973 177.300 -0.003 0.000 1.303 118 P CA -0.331 62.769 63.100 -0.000 0.000 0.753 118 P CB 0.242 31.942 31.700 -0.000 0.000 1.281 119 G N -1.185 107.614 108.800 -0.002 0.000 2.616 119 G HA2 0.460 4.420 3.960 -0.000 0.000 0.268 119 G HA3 0.460 4.420 3.960 -0.000 0.000 0.268 119 G C -0.850 174.048 174.900 -0.004 0.000 1.213 119 G CA -0.604 44.494 45.100 -0.003 0.000 0.926 119 G HN 0.357 nan 8.290 nan 0.000 0.523 120 V N 0.251 120.162 119.914 -0.005 0.000 2.417 120 V HA 0.640 4.759 4.120 -0.000 0.000 0.291 120 V C 0.317 176.408 176.094 -0.004 0.000 1.024 120 V CA -0.686 61.611 62.300 -0.005 0.000 0.861 120 V CB 1.137 32.955 31.823 -0.007 0.000 0.985 120 V HN 1.028 nan 8.190 nan 0.000 0.436 121 A N 4.787 127.605 122.820 -0.004 0.000 2.291 121 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 121 A C -0.590 176.992 177.584 -0.003 0.000 1.224 121 A CA -0.504 51.531 52.037 -0.003 0.000 0.821 121 A CB 1.155 20.153 19.000 -0.003 0.000 1.172 121 A HN 0.659 nan 8.150 nan 0.000 0.494 122 V N 4.563 124.476 119.914 -0.003 0.000 2.389 122 V HA 0.364 4.484 4.120 -0.000 0.000 0.264 122 V C 0.600 176.692 176.094 -0.002 0.000 1.049 122 V CA -0.101 62.197 62.300 -0.003 0.000 0.932 122 V CB 0.425 32.246 31.823 -0.002 0.000 1.011 122 V HN 0.817 nan 8.190 nan 0.000 0.475 123 V N 4.253 124.166 119.914 -0.002 0.000 3.193 123 V HA 0.576 4.696 4.120 -0.000 0.000 0.320 123 V C 0.528 176.621 176.094 -0.002 0.000 1.112 123 V CA -0.605 61.693 62.300 -0.002 0.000 1.026 123 V CB 1.889 33.711 31.823 -0.002 0.000 1.128 123 V HN 0.450 nan 8.190 nan 0.000 0.452 124 L N 0.773 121.995 121.223 -0.002 0.000 2.513 124 L HA 0.475 4.815 4.340 -0.000 0.000 0.222 124 L C -0.189 176.680 176.870 -0.001 0.000 1.096 124 L CA 0.909 55.748 54.840 -0.001 0.000 0.857 124 L CB -0.881 41.178 42.059 -0.001 0.000 1.026 124 L HN 0.985 nan 8.230 nan 0.000 0.469 125 D N -2.887 117.512 120.400 -0.002 0.000 2.654 125 D HA 0.533 5.173 4.640 -0.000 0.000 0.231 125 D C -0.420 175.878 176.300 -0.003 0.000 1.239 125 D CA -0.556 53.443 54.000 -0.002 0.000 0.790 125 D CB 1.572 42.370 40.800 -0.002 0.000 1.480 125 D HN -0.271 nan 8.370 nan 0.000 0.442 126 L N -0.343 120.877 121.223 -0.004 0.000 2.808 126 L HA 0.717 5.057 4.340 -0.000 0.000 0.222 126 L C -0.113 176.754 176.870 -0.005 0.000 2.023 126 L CA -0.866 53.971 54.840 -0.005 0.000 2.647 126 L CB 0.380 42.435 42.059 -0.006 0.000 2.689 126 L HN 0.522 nan 8.230 nan 0.000 0.616 127 S N -1.243 114.453 115.700 -0.006 0.000 2.605 127 S HA 0.430 4.900 4.470 -0.000 0.000 0.308 127 S C -1.333 173.263 174.600 -0.008 0.000 1.113 127 S CA -0.966 57.230 58.200 -0.006 0.000 1.049 127 S CB 1.283 64.479 63.200 -0.006 0.000 1.001 127 S HN 0.330 nan 8.310 nan 0.000 0.480 128 D N 2.892 123.288 120.400 -0.007 0.000 2.488 128 D HA 0.381 5.021 4.640 -0.000 0.000 0.238 128 D C 0.588 176.883 176.300 -0.009 0.000 1.138 128 D CA 0.756 54.752 54.000 -0.008 0.000 0.873 128 D CB 0.659 41.455 40.800 -0.006 0.000 1.183 128 D HN 0.753 nan 8.370 nan 0.000 0.458 129 T N -2.243 112.305 114.554 -0.011 0.000 2.907 129 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 129 T C 0.826 175.519 174.700 -0.012 0.000 1.043 129 T CA -0.846 61.247 62.100 -0.012 0.000 1.003 129 T CB 1.806 70.664 68.868 -0.015 0.000 1.084 129 T HN 0.187 nan 8.240 nan 0.000 0.483 130 A N 0.667 123.479 122.820 -0.012 0.000 2.225 130 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 130 A C 2.209 179.785 177.584 -0.015 0.000 1.164 130 A CA 1.255 53.285 52.037 -0.011 0.000 0.710 130 A CB -0.750 18.244 19.000 -0.010 0.000 0.780 130 A HN 0.895 nan 8.150 nan 0.000 0.473 131 R N -1.342 119.147 120.500 -0.018 0.000 2.005 131 R HA 0.386 4.726 4.340 -0.000 0.000 0.213 131 R C 1.395 177.680 176.300 -0.025 0.000 1.308 131 R CA 1.100 57.185 56.100 -0.025 0.000 1.022 131 R CB -0.308 29.973 30.300 -0.031 0.000 0.883 131 R HN 0.673 nan 8.270 nan 0.000 0.470 132 G N 0.137 108.922 108.800 -0.025 0.000 2.512 132 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.240 132 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.240 132 G C -0.252 174.631 174.900 -0.029 0.000 1.246 132 G CA -0.138 44.949 45.100 -0.022 0.000 0.919 132 G HN 0.535 nan 8.290 nan 0.000 0.577 133 S N 0.432 116.120 115.700 -0.021 0.000 2.618 133 S HA 0.496 4.966 4.470 -0.000 0.000 0.254 133 S C 1.259 175.841 174.600 -0.031 0.000 1.284 133 S CA 1.332 59.521 58.200 -0.019 0.000 0.975 133 S CB -0.111 63.088 63.200 -0.003 0.000 1.022 133 S HN 2.608 nan 8.310 nan 0.000 0.571 134 G N -0.415 108.374 108.800 -0.018 0.000 2.775 134 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.205 134 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.205 134 G C 0.536 175.374 174.900 -0.102 0.000 0.201 134 G CA -0.027 45.062 45.100 -0.019 0.000 1.125 134 G HN 0.943 nan 8.290 nan 0.000 0.534 135 G N 2.399 111.055 108.800 -0.240 0.000 2.534 135 G HA2 0.434 4.394 3.960 -0.000 0.000 0.224 135 G HA3 0.434 4.394 3.960 -0.000 0.000 0.224 135 G C 0.835 175.530 174.900 -0.342 0.000 1.822 135 G CA -0.089 44.745 45.100 -0.443 0.000 0.805 135 G HN 0.911 nan 8.290 nan 0.000 0.649 136 F N 3.653 123.602 119.950 -0.002 0.000 2.038 136 F HA 0.193 4.720 4.527 -0.000 0.000 0.288 136 F C 1.870 177.669 175.800 -0.001 0.000 1.164 136 F CA 0.166 58.165 58.000 -0.001 0.000 1.027 136 F CB -1.802 37.197 39.000 -0.002 0.000 1.410 136 F HN 0.490 nan 8.300 nan 0.000 0.594 137 G N 0.000 108.842 108.800 0.069 0.000 5.446 137 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G CA 0.000 45.132 45.100 0.053 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925