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 1lhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 2 V N 4.724 124.607 119.914 -0.052 0.000 2.311 2 V HA 0.406 4.528 4.120 0.004 0.000 0.275 2 V C -0.389 175.716 176.094 0.019 0.000 1.022 2 V CA -0.538 61.789 62.300 0.046 0.000 0.830 2 V CB 0.082 31.928 31.823 0.039 0.000 1.012 2 V HN 0.571 nan 8.190 nan 0.000 0.452 3 F N 2.487 122.448 119.950 0.018 0.000 2.450 3 F HA 0.267 4.795 4.527 0.003 0.000 0.339 3 F C 1.197 176.976 175.800 -0.035 0.000 1.146 3 F CA -0.018 57.957 58.000 -0.041 0.000 1.267 3 F CB 0.598 39.522 39.000 -0.126 0.000 1.178 3 F HN 0.456 nan 8.300 nan 0.000 0.585 4 E N 1.751 122.016 120.200 0.108 0.000 2.313 4 E HA 0.159 4.512 4.350 0.004 0.000 0.272 4 E C 0.967 177.526 176.600 -0.069 0.000 1.038 4 E CA -0.560 55.865 56.400 0.042 0.000 0.863 4 E CB 1.246 30.957 29.700 0.018 0.000 1.060 4 E HN 0.550 nan 8.360 nan 0.000 0.402 5 R N 1.748 122.175 120.500 -0.122 0.000 2.122 5 R HA -0.224 4.119 4.340 0.004 0.000 0.236 5 R C 1.817 178.009 176.300 -0.180 0.000 1.129 5 R CA 2.336 58.269 56.100 -0.278 0.000 0.925 5 R CB -0.438 29.838 30.300 -0.040 0.000 0.850 5 R HN 0.670 nan 8.270 nan 0.000 0.431 6 c N 0.563 119.123 118.600 -0.067 0.000 2.435 6 c HA -0.036 4.537 4.570 0.004 0.000 0.279 6 c C 2.552 176.626 174.090 -0.027 0.000 1.321 6 c CA 0.719 57.026 56.329 -0.037 0.000 1.752 6 c CB -0.880 41.624 42.510 -0.010 0.000 1.959 6 c HN 0.658 nan 8.230 nan 0.000 0.500 7 E N 0.767 120.969 120.200 0.003 0.000 2.077 7 E HA -0.247 4.106 4.350 0.004 0.000 0.193 7 E C 2.062 178.710 176.600 0.080 0.000 0.989 7 E CA 1.181 57.623 56.400 0.071 0.000 0.800 7 E CB -0.202 29.573 29.700 0.125 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.452 8 L N 0.998 122.211 121.223 -0.017 0.000 2.046 8 L HA -0.093 4.249 4.340 0.004 0.000 0.208 8 L C 2.351 179.080 176.870 -0.234 0.000 1.077 8 L CA 2.172 56.816 54.840 -0.325 0.000 0.747 8 L CB -0.765 40.927 42.059 -0.612 0.000 0.896 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 A N -0.242 122.487 122.820 -0.152 0.000 1.892 9 A HA -0.261 4.061 4.320 0.004 0.000 0.218 9 A C 2.417 179.971 177.584 -0.049 0.000 1.188 9 A CA 2.101 54.093 52.037 -0.074 0.000 0.631 9 A CB -0.600 18.382 19.000 -0.030 0.000 0.822 9 A HN 0.532 nan 8.150 nan 0.000 0.447 10 R N -1.150 119.328 120.500 -0.036 0.000 2.092 10 R HA -0.069 4.273 4.340 0.004 0.000 0.231 10 R C 2.284 178.568 176.300 -0.026 0.000 1.119 10 R CA 1.687 57.776 56.100 -0.017 0.000 0.970 10 R CB -0.744 29.556 30.300 -0.000 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.847 116.377 114.554 -0.040 0.000 2.674 11 T HA -0.086 4.266 4.350 0.004 0.000 0.265 11 T C 1.931 176.574 174.700 -0.096 0.000 1.039 11 T CA 1.082 63.152 62.100 -0.050 0.000 1.150 11 T CB -0.180 68.656 68.868 -0.052 0.000 0.864 11 T HN 0.121 nan 8.240 nan 0.000 0.427 12 L N 0.615 121.756 121.223 -0.137 0.000 2.046 12 L HA -0.116 4.226 4.340 0.004 0.000 0.208 12 L C 2.691 179.498 176.870 -0.105 0.000 1.077 12 L CA 1.403 56.154 54.840 -0.147 0.000 0.747 12 L CB -0.517 41.456 42.059 -0.144 0.000 0.896 12 L HN 0.237 nan 8.230 nan 0.000 0.432 13 K N 0.501 120.868 120.400 -0.056 0.000 2.032 13 K HA -0.237 4.085 4.320 0.004 0.000 0.209 13 K C 2.353 178.936 176.600 -0.029 0.000 1.048 13 K CA 1.427 57.699 56.287 -0.024 0.000 0.927 13 K CB -0.091 32.408 32.500 -0.002 0.000 0.712 13 K HN 0.069 nan 8.250 nan 0.000 0.441 14 R N 0.449 120.930 120.500 -0.033 0.000 2.120 14 R HA -0.070 4.272 4.340 0.004 0.000 0.234 14 R C 1.786 178.062 176.300 -0.040 0.000 1.123 14 R CA 1.208 57.292 56.100 -0.026 0.000 0.975 14 R CB -0.111 30.178 30.300 -0.019 0.000 0.866 14 R HN 0.267 nan 8.270 nan 0.000 0.446 15 L N -0.200 120.981 121.223 -0.069 0.000 2.599 15 L HA 0.154 4.496 4.340 0.004 0.000 0.230 15 L C 0.922 177.721 176.870 -0.118 0.000 1.141 15 L CA 0.530 55.311 54.840 -0.099 0.000 0.877 15 L CB 0.163 42.144 42.059 -0.129 0.000 1.009 15 L HN 0.539 nan 8.230 nan 0.000 0.447 16 G N -0.189 108.564 108.800 -0.078 0.000 2.182 16 G HA2 -0.275 3.688 3.960 0.004 0.000 0.248 16 G HA3 -0.275 3.688 3.960 0.004 0.000 0.248 16 G C 0.726 175.597 174.900 -0.048 0.000 1.042 16 G CA 0.188 45.267 45.100 -0.035 0.000 0.775 16 G HN 0.139 nan 8.290 nan 0.000 0.501 17 M N -0.057 119.464 119.600 -0.132 0.000 2.476 17 M HA 0.128 4.610 4.480 0.004 0.000 0.262 17 M C 0.936 177.311 176.300 0.125 0.000 1.111 17 M CA 0.255 55.427 55.300 -0.212 0.000 1.127 17 M CB -0.544 31.670 32.600 -0.643 0.000 1.376 17 M HN 0.298 nan 8.290 nan 0.000 0.465 18 D N 1.162 121.631 120.400 0.115 0.000 2.389 18 D HA 0.294 4.936 4.640 0.004 0.000 0.263 18 D C 1.190 177.601 176.300 0.186 0.000 1.255 18 D CA 1.390 55.496 54.000 0.177 0.000 0.914 18 D CB 0.192 41.058 40.800 0.110 0.000 1.116 18 D HN 0.562 nan 8.370 nan 0.000 0.502 19 G N 3.516 112.446 108.800 0.217 0.000 2.148 19 G HA2 -0.338 3.624 3.960 0.004 0.000 0.254 19 G HA3 -0.338 3.624 3.960 0.004 0.000 0.254 19 G C 0.248 175.241 174.900 0.154 0.000 0.981 19 G CA 0.199 45.384 45.100 0.141 0.000 0.670 19 G HN 0.612 nan 8.290 nan 0.000 0.528 20 Y N 2.186 122.595 120.300 0.181 0.000 2.650 20 Y HA 0.343 4.895 4.550 0.004 0.000 0.331 20 Y C 1.572 177.553 175.900 0.135 0.000 1.165 20 Y CA 0.401 58.594 58.100 0.155 0.000 1.473 20 Y CB 0.345 38.904 38.460 0.165 0.000 1.224 20 Y HN 0.346 nan 8.280 nan 0.000 0.533 21 R N 4.177 124.408 120.500 -0.448 0.000 3.502 21 R HA -0.225 4.117 4.340 0.004 0.000 0.266 21 R C 0.997 177.225 176.300 -0.121 0.000 1.077 21 R CA 1.002 56.929 56.100 -0.289 0.000 0.718 21 R CB -2.181 27.986 30.300 -0.223 0.000 1.120 21 R HN 1.376 nan 8.270 nan 0.000 0.457 22 G N -0.553 108.198 108.800 -0.082 0.000 2.162 22 G HA2 -0.325 3.638 3.960 0.004 0.000 0.260 22 G HA3 -0.325 3.638 3.960 0.004 0.000 0.260 22 G C 0.245 175.111 174.900 -0.056 0.000 0.976 22 G CA 0.365 45.433 45.100 -0.055 0.000 0.655 22 G HN 0.432 nan 8.290 nan 0.000 0.533 23 I N 2.418 122.960 120.570 -0.046 0.000 2.312 23 I HA 0.407 4.579 4.170 0.004 0.000 0.290 23 I C 1.166 177.274 176.117 -0.015 0.000 1.008 23 I CA -0.282 60.917 61.300 -0.169 0.000 1.226 23 I CB 1.527 39.225 38.000 -0.503 0.000 1.371 23 I HN 0.311 nan 8.210 nan 0.000 0.468 24 S N 5.565 121.255 115.700 -0.016 0.000 2.573 24 S HA 0.064 4.536 4.470 0.004 0.000 0.277 24 S C 1.006 175.710 174.600 0.173 0.000 1.346 24 S CA -0.626 57.626 58.200 0.087 0.000 1.034 24 S CB 1.080 64.325 63.200 0.075 0.000 0.879 24 S HN 0.633 nan 8.310 nan 0.000 0.528 25 L N 2.511 123.876 121.223 0.237 0.000 2.079 25 L HA -0.000 4.342 4.340 0.004 0.000 0.210 25 L C 2.607 179.624 176.870 0.245 0.000 1.081 25 L CA 2.418 57.436 54.840 0.298 0.000 0.752 25 L CB -1.513 40.653 42.059 0.179 0.000 0.896 25 L HN 0.960 nan 8.230 nan 0.000 0.433 26 A N -0.703 122.225 122.820 0.181 0.000 1.978 26 A HA -0.218 4.104 4.320 0.004 0.000 0.220 26 A C 2.133 179.803 177.584 0.143 0.000 1.170 26 A CA 1.848 53.998 52.037 0.189 0.000 0.636 26 A CB -0.732 18.387 19.000 0.198 0.000 0.810 26 A HN 0.647 nan 8.150 nan 0.000 0.448 27 N N -1.004 117.756 118.700 0.100 0.000 2.135 27 N HA -0.167 4.575 4.740 0.004 0.000 0.186 27 N C 1.669 177.182 175.510 0.006 0.000 1.027 27 N CA 1.484 54.577 53.050 0.071 0.000 0.849 27 N CB -0.403 38.071 38.487 -0.023 0.000 1.002 27 N HN 0.771 nan 8.380 nan 0.000 0.425 28 W N 1.468 122.771 121.300 0.006 0.000 2.342 28 W HA -0.049 4.613 4.660 0.003 0.000 0.297 28 W C 2.473 179.018 176.519 0.043 0.000 1.213 28 W CA 0.285 57.614 57.345 -0.027 0.000 1.251 28 W CB -0.167 29.270 29.460 -0.038 0.000 1.136 28 W HN 0.031 nan 8.180 nan 0.000 0.526 29 M N -0.836 118.911 119.600 0.246 0.000 2.086 29 M HA -0.202 4.280 4.480 0.004 0.000 0.261 29 M C 2.254 178.518 176.300 -0.060 0.000 1.067 29 M CA 1.341 56.728 55.300 0.144 0.000 1.116 29 M CB -1.964 30.737 32.600 0.168 0.000 1.348 29 M HN 0.206 nan 8.290 nan 0.000 0.407 30 c N 0.768 119.156 118.600 -0.354 0.000 2.413 30 c HA -0.181 4.392 4.570 0.004 0.000 0.276 30 c C 2.852 176.893 174.090 -0.082 0.000 1.236 30 c CA 1.070 56.995 56.329 -0.675 0.000 1.735 30 c CB -1.284 40.926 42.510 -0.500 0.000 2.031 30 c HN 0.539 nan 8.230 nan 0.000 0.474 31 L N 2.138 123.402 121.223 0.068 0.000 1.989 31 L HA 0.013 4.356 4.340 0.004 0.000 0.211 31 L C 2.681 179.602 176.870 0.085 0.000 1.071 31 L CA 2.845 57.743 54.840 0.098 0.000 0.749 31 L CB -1.089 40.936 42.059 -0.056 0.000 0.890 31 L HN 0.358 nan 8.230 nan 0.000 0.431 32 A N -0.485 122.418 122.820 0.138 0.000 1.940 32 A HA -0.286 4.037 4.320 0.004 0.000 0.219 32 A C 2.320 179.847 177.584 -0.096 0.000 1.176 32 A CA 2.114 54.170 52.037 0.032 0.000 0.631 32 A CB -0.711 18.307 19.000 0.030 0.000 0.814 32 A HN 0.534 nan 8.150 nan 0.000 0.446 33 K N -0.777 119.514 120.400 -0.182 0.000 2.009 33 K HA -0.187 4.136 4.320 0.004 0.000 0.210 33 K C 1.589 177.803 176.600 -0.644 0.000 1.049 33 K CA 2.084 57.956 56.287 -0.691 0.000 0.929 33 K CB -0.669 31.476 32.500 -0.592 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.440 34 W N 0.901 122.119 121.300 -0.137 0.000 2.518 34 W HA 0.059 4.720 4.660 0.001 0.000 0.273 34 W C 2.141 178.633 176.519 -0.045 0.000 1.247 34 W CA 0.235 57.535 57.345 -0.075 0.000 1.288 34 W CB 0.212 29.644 29.460 -0.046 0.000 1.107 34 W HN 0.113 nan 8.180 nan 0.000 0.586 35 E N -0.237 120.039 120.200 0.126 0.000 2.046 35 E HA -0.115 4.237 4.350 0.004 0.000 0.190 35 E C 1.997 178.626 176.600 0.049 0.000 0.982 35 E CA 1.854 58.322 56.400 0.113 0.000 0.800 35 E CB -0.423 29.340 29.700 0.104 0.000 0.756 35 E HN 0.310 nan 8.360 nan 0.000 0.449 36 S N -2.481 113.196 115.700 -0.039 0.000 2.728 36 S HA 0.324 4.796 4.470 0.004 0.000 0.257 36 S C 1.239 175.765 174.600 -0.123 0.000 1.060 36 S CA 0.445 58.615 58.200 -0.050 0.000 1.126 36 S CB 1.097 64.279 63.200 -0.031 0.000 1.099 36 S HN 0.238 nan 8.310 nan 0.000 0.617 37 G N 1.446 110.081 108.800 -0.276 0.000 2.225 37 G HA2 -0.271 3.692 3.960 0.004 0.000 0.264 37 G HA3 -0.271 3.692 3.960 0.004 0.000 0.264 37 G C 0.195 174.904 174.900 -0.319 0.000 1.060 37 G CA -0.036 44.803 45.100 -0.435 0.000 0.833 37 G HN 0.874 nan 8.290 nan 0.000 0.498 38 Y N -3.121 117.127 120.300 -0.087 0.000 4.177 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.227 38 Y C 0.818 176.737 175.900 0.033 0.000 1.154 38 Y CA 0.397 58.465 58.100 -0.054 0.000 1.887 38 Y CB -2.236 36.229 38.460 0.008 0.000 1.594 38 Y HN 0.693 nan 8.280 nan 0.000 0.668 39 N N 0.829 119.590 118.700 0.100 0.000 2.437 39 N HA 0.284 5.027 4.740 0.004 0.000 0.259 39 N C 1.007 176.559 175.510 0.071 0.000 0.983 39 N CA 0.388 53.490 53.050 0.087 0.000 0.937 39 N CB 1.135 39.645 38.487 0.037 0.000 1.122 39 N HN 0.249 nan 8.380 nan 0.000 0.499 40 T N 0.896 115.512 114.554 0.104 0.000 3.035 40 T HA -0.107 4.245 4.350 0.004 0.000 0.268 40 T C 1.290 176.037 174.700 0.080 0.000 1.109 40 T CA 0.797 62.949 62.100 0.086 0.000 1.119 40 T CB -0.099 68.843 68.868 0.125 0.000 0.900 40 T HN 0.686 nan 8.240 nan 0.000 0.503 41 R N 1.084 121.625 120.500 0.068 0.000 2.334 41 R HA 0.617 4.959 4.340 0.004 0.000 0.216 41 R C 0.820 177.162 176.300 0.070 0.000 0.905 41 R CA -0.076 56.067 56.100 0.072 0.000 1.064 41 R CB -0.181 30.150 30.300 0.053 0.000 1.046 41 R HN 0.288 nan 8.270 nan 0.000 0.508 42 A N 1.802 124.657 122.820 0.060 0.000 2.546 42 A HA 0.257 4.580 4.320 0.004 0.000 0.243 42 A C 0.171 177.781 177.584 0.043 0.000 1.063 42 A CA 0.633 52.697 52.037 0.045 0.000 0.757 42 A CB 0.122 19.144 19.000 0.037 0.000 0.991 42 A HN 0.550 nan 8.150 nan 0.000 0.503 43 T N -0.087 114.469 114.554 0.004 0.000 2.933 43 T HA 0.602 4.954 4.350 0.004 0.000 0.305 43 T C -0.955 173.716 174.700 -0.049 0.000 1.092 43 T CA -0.825 61.226 62.100 -0.083 0.000 1.008 43 T CB 1.442 70.225 68.868 -0.141 0.000 1.102 43 T HN 0.766 nan 8.240 nan 0.000 0.469 44 N N 1.276 119.933 118.700 -0.071 0.000 2.480 44 N HA 0.394 5.137 4.740 0.004 0.000 0.289 44 N C -1.858 173.659 175.510 0.012 0.000 1.073 44 N CA -0.709 52.340 53.050 -0.000 0.000 0.885 44 N CB 1.297 39.797 38.487 0.022 0.000 1.421 44 N HN 0.742 nan 8.380 nan 0.000 0.503 45 Y N 3.315 123.574 120.300 -0.068 0.000 2.316 45 Y HA 0.407 4.959 4.550 0.003 0.000 0.331 45 Y C -0.548 175.340 175.900 -0.019 0.000 1.083 45 Y CA -0.616 57.453 58.100 -0.053 0.000 1.206 45 Y CB 0.650 39.087 38.460 -0.038 0.000 1.195 45 Y HN 0.505 nan 8.280 nan 0.000 0.497 46 N N 6.130 124.448 118.700 -0.636 0.000 2.801 46 N HA 0.233 4.975 4.740 0.004 0.000 0.235 46 N C 0.657 175.696 175.510 -0.786 0.000 1.069 46 N CA 0.357 53.115 53.050 -0.486 0.000 0.946 46 N CB 1.467 39.805 38.487 -0.249 0.000 1.212 46 N HN 0.864 nan 8.380 nan 0.000 0.509 47 A N 1.882 124.302 122.820 -0.668 0.000 1.986 47 A HA -0.139 4.183 4.320 0.004 0.000 0.220 47 A C 2.133 179.587 177.584 -0.217 0.000 1.171 47 A CA 2.063 53.849 52.037 -0.417 0.000 0.640 47 A CB -0.761 18.196 19.000 -0.073 0.000 0.811 47 A HN 0.576 nan 8.150 nan 0.000 0.451 48 G N 0.302 108.997 108.800 -0.175 0.000 2.440 48 G HA2 -0.252 3.711 3.960 0.004 0.000 0.218 48 G HA3 -0.252 3.711 3.960 0.004 0.000 0.218 48 G C 1.037 175.885 174.900 -0.088 0.000 1.154 48 G CA 1.541 46.582 45.100 -0.097 0.000 0.767 48 G HN 0.733 nan 8.290 nan 0.000 0.552 49 D N -1.962 118.364 120.400 -0.123 0.000 2.540 49 D HA 0.076 4.718 4.640 0.004 0.000 0.229 49 D C 0.995 177.244 176.300 -0.085 0.000 1.250 49 D CA -0.512 53.438 54.000 -0.084 0.000 0.817 49 D CB -0.270 40.490 40.800 -0.067 0.000 1.060 49 D HN 0.281 nan 8.370 nan 0.000 0.508 50 R N -0.084 120.339 120.500 -0.129 0.000 3.770 50 R HA -0.152 4.191 4.340 0.004 0.000 0.305 50 R C -0.042 176.289 176.300 0.051 0.000 1.184 50 R CA 1.017 57.116 56.100 -0.000 0.000 0.823 50 R CB -2.719 27.637 30.300 0.093 0.000 1.285 50 R HN 0.506 nan 8.270 nan 0.000 0.499 51 S N -1.142 114.516 115.700 -0.071 0.000 2.722 51 S HA 0.734 5.206 4.470 0.004 0.000 0.292 51 S C 0.124 174.740 174.600 0.026 0.000 1.135 51 S CA -0.526 57.675 58.200 0.002 0.000 1.003 51 S CB 2.726 65.895 63.200 -0.052 0.000 1.067 51 S HN 0.098 nan 8.310 nan 0.000 0.546 52 T N 1.501 116.111 114.554 0.092 0.000 2.912 52 T HA 0.472 4.824 4.350 0.004 0.000 0.299 52 T C -1.783 172.878 174.700 -0.065 0.000 1.052 52 T CA -0.736 61.348 62.100 -0.026 0.000 0.996 52 T CB 1.413 70.183 68.868 -0.164 0.000 1.070 52 T HN 0.643 nan 8.240 nan 0.000 0.465 53 D N 1.900 122.228 120.400 -0.120 0.000 2.232 53 D HA 0.364 5.006 4.640 0.004 0.000 0.242 53 D C -0.907 175.326 176.300 -0.112 0.000 1.093 53 D CA 0.013 54.034 54.000 0.034 0.000 0.845 53 D CB 1.075 41.943 40.800 0.113 0.000 1.124 53 D HN 0.427 nan 8.370 nan 0.000 0.467 54 Y N 0.468 120.877 120.300 0.181 0.000 2.376 54 Y HA 0.502 5.055 4.550 0.005 0.000 0.340 54 Y C 1.155 177.146 175.900 0.150 0.000 0.965 54 Y CA -0.282 57.908 58.100 0.150 0.000 1.078 54 Y CB 2.181 40.725 38.460 0.139 0.000 1.193 54 Y HN 0.654 nan 8.280 nan 0.000 0.452 55 G N 1.960 110.912 108.800 0.254 0.000 2.660 55 G HA2 -0.286 3.677 3.960 0.004 0.000 0.215 55 G HA3 -0.286 3.677 3.960 0.004 0.000 0.215 55 G C 0.555 175.499 174.900 0.074 0.000 1.345 55 G CA -0.106 45.091 45.100 0.162 0.000 0.877 55 G HN 0.834 nan 8.290 nan 0.000 0.549 56 I N -0.864 119.677 120.570 -0.048 0.000 2.361 56 I HA 0.029 4.201 4.170 0.004 0.000 0.251 56 I C 1.936 177.867 176.117 -0.311 0.000 1.133 56 I CA 1.710 62.861 61.300 -0.248 0.000 1.413 56 I CB -0.134 37.585 38.000 -0.469 0.000 1.073 56 I HN 0.366 nan 8.210 nan 0.000 0.424 57 F N 0.814 120.798 119.950 0.058 0.000 2.664 57 F HA 0.223 4.753 4.527 0.004 0.000 0.303 57 F C 0.662 176.584 175.800 0.203 0.000 1.092 57 F CA -0.449 57.564 58.000 0.021 0.000 1.305 57 F CB -0.164 38.842 39.000 0.010 0.000 1.054 57 F HN -0.003 nan 8.300 nan 0.000 0.565 58 Q N 1.092 121.101 119.800 0.348 0.000 2.443 58 Q HA -0.213 4.129 4.340 0.004 0.000 0.337 58 Q C -0.176 176.122 176.000 0.498 0.000 1.401 58 Q CA 0.603 56.624 55.803 0.362 0.000 0.943 58 Q CB -1.813 27.103 28.738 0.297 0.000 1.177 58 Q HN 0.470 nan 8.270 nan 0.000 0.394 59 I N 1.126 121.990 120.570 0.489 0.000 2.496 59 I HA 0.065 4.237 4.170 0.004 0.000 0.285 59 I C 1.275 177.674 176.117 0.469 0.000 1.080 59 I CA -0.005 61.573 61.300 0.464 0.000 1.404 59 I CB 0.565 38.798 38.000 0.389 0.000 1.403 59 I HN 0.176 nan 8.210 nan 0.000 0.539 60 N N 3.888 122.888 118.700 0.501 0.000 2.514 60 N HA 0.017 4.760 4.740 0.004 0.000 0.277 60 N C 0.960 176.680 175.510 0.350 0.000 1.126 60 N CA -0.107 53.188 53.050 0.409 0.000 0.978 60 N CB 1.337 40.034 38.487 0.351 0.000 1.106 60 N HN 0.690 nan 8.380 nan 0.000 0.461 61 S N 3.121 118.980 115.700 0.265 0.000 2.555 61 S HA -0.071 4.402 4.470 0.004 0.000 0.230 61 S C 1.656 176.213 174.600 -0.071 0.000 0.978 61 S CA 0.316 58.613 58.200 0.162 0.000 0.934 61 S CB 0.039 63.410 63.200 0.285 0.000 0.766 61 S HN 0.688 nan 8.310 nan 0.000 0.533 62 R N -0.213 120.129 120.500 -0.263 0.000 2.119 62 R HA 0.044 4.386 4.340 0.004 0.000 0.222 62 R C 0.984 176.763 176.300 -0.867 0.000 1.088 62 R CA 1.339 57.065 56.100 -0.622 0.000 0.984 62 R CB -0.089 29.660 30.300 -0.918 0.000 0.884 62 R HN 0.593 nan 8.270 nan 0.000 0.447 63 Y N -3.416 116.647 120.300 -0.395 0.000 2.589 63 Y HA 0.188 4.740 4.550 0.003 0.000 0.271 63 Y C 1.006 176.394 175.900 -0.853 0.000 1.107 63 Y CA -0.466 57.145 58.100 -0.815 0.000 1.273 63 Y CB -0.029 37.486 38.460 -1.575 0.000 1.266 63 Y HN 0.021 nan 8.280 nan 0.000 0.504 64 W N -0.155 121.205 121.300 0.100 0.000 2.907 64 W HA 0.339 5.001 4.660 0.003 0.000 0.271 64 W C 0.447 176.954 176.519 -0.021 0.000 1.253 64 W CA -0.162 57.198 57.345 0.025 0.000 1.501 64 W CB 0.294 29.788 29.460 0.057 0.000 1.047 64 W HN 0.001 nan 8.180 nan 0.000 0.610 65 c N -0.583 118.105 118.600 0.147 0.000 3.080 65 c HA 0.673 5.245 4.570 0.004 0.000 0.307 65 c C -0.606 173.478 174.090 -0.011 0.000 1.311 65 c CA -1.354 55.005 56.329 0.051 0.000 1.533 65 c CB 1.039 43.569 42.510 0.033 0.000 1.970 65 c HN 0.145 nan 8.230 nan 0.000 0.467 66 N N 0.866 119.546 118.700 -0.034 0.000 2.419 66 N HA 0.487 5.229 4.740 0.004 0.000 0.277 66 N C 0.024 175.498 175.510 -0.059 0.000 1.006 66 N CA -0.065 52.965 53.050 -0.033 0.000 0.923 66 N CB 1.105 39.585 38.487 -0.011 0.000 1.140 66 N HN 0.870 nan 8.380 nan 0.000 0.488 67 D N 2.060 122.445 120.400 -0.025 0.000 2.503 67 D HA 0.201 4.843 4.640 0.004 0.000 0.218 67 D C 1.195 177.510 176.300 0.025 0.000 1.183 67 D CA 0.297 54.294 54.000 -0.006 0.000 0.827 67 D CB -0.319 40.523 40.800 0.069 0.000 1.034 67 D HN 0.691 nan 8.370 nan 0.000 0.510 68 G N 2.354 111.162 108.800 0.014 0.000 2.562 68 G HA2 -0.485 3.477 3.960 0.004 0.000 0.241 68 G HA3 -0.485 3.477 3.960 0.004 0.000 0.241 68 G C 1.141 176.054 174.900 0.021 0.000 1.120 68 G CA 0.959 46.067 45.100 0.014 0.000 0.673 68 G HN 0.627 nan 8.290 nan 0.000 0.519 69 K N 0.461 120.884 120.400 0.039 0.000 2.404 69 K HA 0.315 4.637 4.320 0.004 0.000 0.194 69 K C 0.215 176.847 176.600 0.054 0.000 1.023 69 K CA 0.835 57.149 56.287 0.044 0.000 1.094 69 K CB 0.190 32.721 32.500 0.051 0.000 0.841 69 K HN 0.290 nan 8.250 nan 0.000 0.523 70 T N 4.384 118.965 114.554 0.045 0.000 2.771 70 T HA 0.272 4.624 4.350 0.004 0.000 0.291 70 T C -2.539 172.155 174.700 -0.010 0.000 0.954 70 T CA -1.547 60.570 62.100 0.028 0.000 1.045 70 T CB 1.366 70.243 68.868 0.015 0.000 0.917 70 T HN 0.131 nan 8.240 nan 0.000 0.484 71 P HA 0.307 nan 4.420 nan 0.000 0.275 71 P C 0.920 178.185 177.300 -0.059 0.000 1.227 71 P CA -0.013 63.071 63.100 -0.026 0.000 0.781 71 P CB 0.414 32.106 31.700 -0.013 0.000 0.906 72 G N 1.149 109.916 108.800 -0.055 0.000 2.258 72 G HA2 -0.120 3.843 3.960 0.004 0.000 0.274 72 G HA3 -0.120 3.843 3.960 0.004 0.000 0.274 72 G C 0.440 175.271 174.900 -0.115 0.000 1.021 72 G CA 0.202 45.260 45.100 -0.070 0.000 0.798 72 G HN 0.888 nan 8.290 nan 0.000 0.507 73 A N -1.212 121.535 122.820 -0.120 0.000 2.271 73 A HA 0.917 5.239 4.320 0.004 0.000 0.288 73 A C 0.721 178.225 177.584 -0.134 0.000 1.094 73 A CA 0.221 52.152 52.037 -0.177 0.000 0.828 73 A CB 1.285 20.195 19.000 -0.150 0.000 1.091 73 A HN 1.848 nan 8.150 nan 0.000 0.493 74 V N -1.187 118.620 119.914 -0.178 0.000 3.158 74 V HA 0.771 4.893 4.120 0.004 0.000 0.315 74 V C -0.400 175.605 176.094 -0.149 0.000 1.148 74 V CA -0.825 61.399 62.300 -0.128 0.000 1.042 74 V CB 2.064 33.820 31.823 -0.112 0.000 1.101 74 V HN 0.856 nan 8.190 nan 0.000 0.448 75 N N 0.389 119.013 118.700 -0.127 0.000 2.765 75 N HA 0.516 5.259 4.740 0.004 0.000 0.277 75 N C 0.628 175.916 175.510 -0.370 0.000 1.750 75 N CA 0.203 53.169 53.050 -0.140 0.000 0.827 75 N CB 0.930 39.393 38.487 -0.040 0.000 1.200 75 N HN 1.016 nan 8.380 nan 0.000 0.494 76 A N 1.220 123.851 122.820 -0.315 0.000 1.940 76 A HA -0.042 4.280 4.320 0.004 0.000 0.219 76 A C 1.995 179.337 177.584 -0.403 0.000 1.176 76 A CA 1.861 53.694 52.037 -0.340 0.000 0.631 76 A CB -0.598 18.323 19.000 -0.132 0.000 0.814 76 A HN 0.570 nan 8.150 nan 0.000 0.446 77 A N -1.914 120.861 122.820 -0.076 0.000 2.167 77 A HA 0.211 4.533 4.320 0.004 0.000 0.214 77 A C 0.724 178.298 177.584 -0.016 0.000 1.151 77 A CA 0.824 52.874 52.037 0.021 0.000 0.735 77 A CB -0.701 18.385 19.000 0.144 0.000 0.802 77 A HN 0.803 nan 8.150 nan 0.000 0.467 78 H N -2.201 116.929 119.070 0.100 0.000 2.748 78 H HA -0.112 4.447 4.556 0.004 0.000 0.322 78 H C -0.539 174.815 175.328 0.043 0.000 1.208 78 H CA 0.647 56.729 56.048 0.057 0.000 1.151 78 H CB -1.894 27.896 29.762 0.047 0.000 1.505 78 H HN 0.446 nan 8.280 nan 0.000 0.429 79 L N -0.246 121.029 121.223 0.086 0.000 2.376 79 L HA 0.481 4.823 4.340 0.004 0.000 0.258 79 L C 0.312 177.190 176.870 0.012 0.000 1.013 79 L CA -0.978 53.894 54.840 0.053 0.000 0.822 79 L CB 2.165 44.251 42.059 0.046 0.000 1.388 79 L HN 0.246 nan 8.230 nan 0.000 0.413 80 S N -0.330 115.366 115.700 -0.008 0.000 2.565 80 S HA 0.062 4.534 4.470 0.004 0.000 0.276 80 S C 1.081 175.614 174.600 -0.111 0.000 1.326 80 S CA -0.671 57.499 58.200 -0.050 0.000 1.045 80 S CB 0.999 64.176 63.200 -0.039 0.000 0.918 80 S HN 0.717 nan 8.310 nan 0.000 0.505 81 c N 3.544 122.004 118.600 -0.233 0.000 2.410 81 c HA -0.032 4.540 4.570 0.004 0.000 0.281 81 c C 3.043 176.900 174.090 -0.389 0.000 1.318 81 c CA 1.077 57.110 56.329 -0.493 0.000 1.776 81 c CB -1.853 39.978 42.510 -1.133 0.000 1.942 81 c HN 1.010 nan 8.230 nan 0.000 0.508 82 S N 0.977 116.547 115.700 -0.217 0.000 2.383 82 S HA -0.171 4.301 4.470 0.004 0.000 0.229 82 S C 2.026 176.604 174.600 -0.036 0.000 1.030 82 S CA 1.555 59.704 58.200 -0.085 0.000 1.002 82 S CB -0.269 62.906 63.200 -0.041 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.940 123.738 122.820 -0.037 0.000 2.076 83 A HA 0.085 4.408 4.320 0.004 0.000 0.220 83 A C 1.850 179.449 177.584 0.025 0.000 1.160 83 A CA 1.146 53.184 52.037 0.001 0.000 0.653 83 A CB -0.563 18.440 19.000 0.006 0.000 0.801 83 A HN 0.621 nan 8.150 nan 0.000 0.455 84 L N -1.062 120.178 121.223 0.028 0.000 2.612 84 L HA 0.189 4.531 4.340 0.004 0.000 0.230 84 L C 0.893 177.835 176.870 0.118 0.000 1.140 84 L CA 0.040 54.933 54.840 0.089 0.000 0.896 84 L CB -0.096 42.040 42.059 0.129 0.000 1.065 84 L HN 0.300 nan 8.230 nan 0.000 0.447 85 L N -1.051 120.228 121.223 0.094 0.000 2.906 85 L HA 0.230 4.572 4.340 0.004 0.000 0.255 85 L C 0.555 177.469 176.870 0.072 0.000 1.166 85 L CA -0.140 54.764 54.840 0.107 0.000 0.977 85 L CB 0.276 42.413 42.059 0.130 0.000 1.313 85 L HN 0.266 nan 8.230 nan 0.000 0.549 86 Q N 0.199 120.035 119.800 0.060 0.000 2.368 86 Q HA 0.038 4.381 4.340 0.004 0.000 0.237 86 Q C 0.162 176.196 176.000 0.056 0.000 0.987 86 Q CA -0.436 55.395 55.803 0.047 0.000 0.896 86 Q CB 1.285 30.046 28.738 0.039 0.000 1.241 86 Q HN 0.030 nan 8.270 nan 0.000 0.485 87 D N 0.231 120.653 120.400 0.038 0.000 2.183 87 D HA -0.102 4.540 4.640 0.004 0.000 0.203 87 D C 0.191 176.537 176.300 0.077 0.000 0.969 87 D CA 0.908 54.925 54.000 0.029 0.000 0.842 87 D CB 0.040 40.821 40.800 -0.031 0.000 0.957 87 D HN 0.365 nan 8.370 nan 0.000 0.484 88 N N 1.421 120.158 118.700 0.063 0.000 2.411 88 N HA 0.012 4.754 4.740 0.004 0.000 0.259 88 N C 0.981 176.539 175.510 0.080 0.000 1.103 88 N CA -0.106 52.989 53.050 0.075 0.000 0.954 88 N CB 0.794 39.305 38.487 0.040 0.000 1.085 88 N HN 0.130 nan 8.380 nan 0.000 0.485 89 I N 1.549 122.177 120.570 0.096 0.000 3.735 89 I HA 0.147 4.319 4.170 0.004 0.000 0.310 89 I C 1.552 177.677 176.117 0.014 0.000 1.270 89 I CA -0.173 61.151 61.300 0.040 0.000 1.207 89 I CB -0.045 37.931 38.000 -0.040 0.000 1.013 89 I HN 0.334 nan 8.210 nan 0.000 0.452 90 A N 2.197 125.024 122.820 0.012 0.000 1.892 90 A HA -0.245 4.077 4.320 0.004 0.000 0.218 90 A C 1.943 179.520 177.584 -0.010 0.000 1.188 90 A CA 2.401 54.431 52.037 -0.011 0.000 0.631 90 A CB -0.659 18.337 19.000 -0.006 0.000 0.822 90 A HN 0.540 nan 8.150 nan 0.000 0.447 91 D N -0.156 120.251 120.400 0.011 0.000 2.144 91 D HA -0.007 4.636 4.640 0.004 0.000 0.200 91 D C 2.203 178.522 176.300 0.033 0.000 0.978 91 D CA 1.377 55.387 54.000 0.017 0.000 0.833 91 D CB -0.441 40.376 40.800 0.027 0.000 0.961 91 D HN 0.459 nan 8.370 nan 0.000 0.470 92 A N 0.776 123.634 122.820 0.063 0.000 1.930 92 A HA -0.107 4.215 4.320 0.004 0.000 0.217 92 A C 2.525 180.191 177.584 0.138 0.000 1.175 92 A CA 0.936 53.057 52.037 0.139 0.000 0.627 92 A CB -0.624 18.474 19.000 0.163 0.000 0.815 92 A HN 0.133 nan 8.150 nan 0.000 0.443 93 V N -0.298 119.642 119.914 0.044 0.000 2.358 93 V HA -0.195 3.927 4.120 0.004 0.000 0.246 93 V C 3.042 178.996 176.094 -0.233 0.000 1.047 93 V CA 1.777 63.999 62.300 -0.130 0.000 1.035 93 V CB -1.022 30.702 31.823 -0.166 0.000 0.658 93 V HN 0.604 nan 8.190 nan 0.000 0.452 94 A N -0.078 122.658 122.820 -0.139 0.000 1.933 94 A HA -0.123 4.199 4.320 0.004 0.000 0.218 94 A C 2.396 179.911 177.584 -0.114 0.000 1.175 94 A CA 2.083 54.039 52.037 -0.136 0.000 0.628 94 A CB -0.677 18.285 19.000 -0.063 0.000 0.814 94 A HN 0.561 nan 8.150 nan 0.000 0.444 95 A N -0.150 122.634 122.820 -0.061 0.000 1.873 95 A HA 0.205 4.528 4.320 0.004 0.000 0.215 95 A C 2.516 180.019 177.584 -0.136 0.000 1.186 95 A CA 1.959 53.975 52.037 -0.036 0.000 0.616 95 A CB -1.050 17.983 19.000 0.054 0.000 0.823 95 A HN 1.056 nan 8.150 nan 0.000 0.442 96 A N -0.089 122.634 122.820 -0.161 0.000 1.933 96 A HA -0.178 4.144 4.320 0.004 0.000 0.218 96 A C 2.101 179.571 177.584 -0.189 0.000 1.175 96 A CA 1.860 53.773 52.037 -0.207 0.000 0.628 96 A CB -0.435 18.124 19.000 -0.735 0.000 0.814 96 A HN 0.558 nan 8.150 nan 0.000 0.444 97 K N -0.934 119.262 120.400 -0.339 0.000 2.057 97 K HA -0.166 4.157 4.320 0.004 0.000 0.207 97 K C 2.319 178.879 176.600 -0.067 0.000 1.049 97 K CA 1.491 57.570 56.287 -0.346 0.000 0.931 97 K CB -0.147 31.927 32.500 -0.711 0.000 0.714 97 K HN 0.368 nan 8.250 nan 0.000 0.440 98 R N 1.452 121.888 120.500 -0.107 0.000 2.073 98 R HA -0.111 4.232 4.340 0.004 0.000 0.234 98 R C 1.914 178.090 176.300 -0.207 0.000 1.134 98 R CA 1.388 57.458 56.100 -0.051 0.000 0.952 98 R CB -0.778 29.527 30.300 0.008 0.000 0.850 98 R HN -0.044 nan 8.270 nan 0.000 0.433 99 V N 0.771 120.346 119.914 -0.564 0.000 2.287 99 V HA -0.251 3.872 4.120 0.004 0.000 0.248 99 V C 2.276 178.116 176.094 -0.422 0.000 1.053 99 V CA 1.925 63.595 62.300 -1.049 0.000 1.027 99 V CB -0.695 30.356 31.823 -1.286 0.000 0.646 99 V HN 0.492 nan 8.190 nan 0.000 0.447 100 V N -1.442 118.398 119.914 -0.125 0.000 3.380 100 V HA -0.013 4.109 4.120 0.004 0.000 0.268 100 V C 2.131 178.246 176.094 0.034 0.000 1.168 100 V CA 1.212 63.515 62.300 0.006 0.000 1.156 100 V CB -0.971 30.950 31.823 0.165 0.000 0.785 100 V HN 0.436 nan 8.190 nan 0.000 0.487 101 R N 0.415 120.949 120.500 0.057 0.000 2.276 101 R HA 0.104 4.446 4.340 0.004 0.000 0.203 101 R C 0.152 176.473 176.300 0.035 0.000 1.017 101 R CA 0.416 56.555 56.100 0.064 0.000 1.010 101 R CB -0.148 30.214 30.300 0.103 0.000 0.900 101 R HN 0.531 nan 8.270 nan 0.000 0.469 102 D N 0.124 120.539 120.400 0.025 0.000 2.329 102 D HA 0.072 4.714 4.640 0.004 0.000 0.246 102 D C -1.349 174.944 176.300 -0.013 0.000 1.111 102 D CA -2.009 52.011 54.000 0.033 0.000 0.941 102 D CB 0.947 41.796 40.800 0.082 0.000 1.169 102 D HN -0.188 nan 8.370 nan 0.000 0.441 103 P HA -0.198 nan 4.420 nan 0.000 0.217 103 P C 0.961 178.233 177.300 -0.047 0.000 1.151 103 P CA 1.344 64.426 63.100 -0.030 0.000 0.849 103 P CB 0.269 31.955 31.700 -0.023 0.000 0.787 104 Q N -0.828 118.938 119.800 -0.057 0.000 2.226 104 Q HA -0.001 4.341 4.340 0.004 0.000 0.204 104 Q C 1.472 177.405 176.000 -0.111 0.000 0.975 104 Q CA 0.983 56.742 55.803 -0.073 0.000 0.866 104 Q CB -0.529 28.161 28.738 -0.080 0.000 0.915 104 Q HN 0.290 nan 8.270 nan 0.000 0.440 105 G N 1.101 109.828 108.800 -0.121 0.000 2.566 105 G HA2 -0.372 3.590 3.960 0.004 0.000 0.280 105 G HA3 -0.372 3.590 3.960 0.004 0.000 0.280 105 G C 0.476 175.250 174.900 -0.210 0.000 1.225 105 G CA 0.158 45.162 45.100 -0.161 0.000 0.966 105 G HN 0.353 nan 8.290 nan 0.000 0.560 106 I N 1.549 121.897 120.570 -0.369 0.000 2.614 106 I HA 0.048 4.220 4.170 0.004 0.000 0.258 106 I C 2.629 178.529 176.117 -0.361 0.000 1.189 106 I CA 1.727 62.717 61.300 -0.516 0.000 1.462 106 I CB -0.220 37.043 38.000 -1.228 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.442 107 R N 0.196 120.529 120.500 -0.279 0.000 2.285 107 R HA -0.012 4.330 4.340 0.004 0.000 0.213 107 R C 2.235 178.570 176.300 0.057 0.000 1.068 107 R CA 0.798 56.915 56.100 0.028 0.000 1.004 107 R CB -0.409 29.918 30.300 0.045 0.000 0.873 107 R HN 0.442 nan 8.270 nan 0.000 0.467 108 A N 0.578 123.358 122.820 -0.066 0.000 2.024 108 A HA -0.138 4.184 4.320 0.004 0.000 0.220 108 A C 0.324 177.820 177.584 -0.146 0.000 1.164 108 A CA 0.712 52.630 52.037 -0.198 0.000 0.643 108 A CB -0.175 18.541 19.000 -0.473 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N -0.517 120.806 121.300 0.038 0.000 2.308 109 W HA 0.374 5.036 4.660 0.004 0.000 0.311 109 W C 1.004 177.618 176.519 0.157 0.000 1.088 109 W CA -0.782 56.628 57.345 0.109 0.000 1.309 109 W CB 1.254 30.788 29.460 0.123 0.000 1.229 109 W HN 0.002 nan 8.180 nan 0.000 0.427 110 V N 4.771 124.865 119.914 0.300 0.000 2.490 110 V HA -0.278 3.844 4.120 0.004 0.000 0.250 110 V C 2.081 178.292 176.094 0.195 0.000 1.061 110 V CA 2.760 65.185 62.300 0.208 0.000 1.064 110 V CB -0.347 31.553 31.823 0.129 0.000 0.670 110 V HN 0.647 nan 8.190 nan 0.000 0.461 111 A N -1.179 121.781 122.820 0.234 0.000 1.978 111 A HA -0.279 4.043 4.320 0.004 0.000 0.220 111 A C 1.907 179.560 177.584 0.116 0.000 1.170 111 A CA 1.909 54.035 52.037 0.150 0.000 0.636 111 A CB -0.986 18.140 19.000 0.210 0.000 0.810 111 A HN 0.858 nan 8.150 nan 0.000 0.448 112 W N 0.708 122.047 121.300 0.065 0.000 2.355 112 W HA -0.164 4.498 4.660 0.004 0.000 0.309 112 W C 2.349 178.850 176.519 -0.031 0.000 1.206 112 W CA 1.926 59.272 57.345 0.002 0.000 1.284 112 W CB -0.130 29.342 29.460 0.020 0.000 1.145 112 W HN 0.246 nan 8.180 nan 0.000 0.502 113 R N -0.064 120.492 120.500 0.093 0.000 2.081 113 R HA -0.177 4.165 4.340 0.004 0.000 0.235 113 R C 1.877 178.044 176.300 -0.223 0.000 1.131 113 R CA 1.756 57.806 56.100 -0.083 0.000 0.960 113 R CB -0.774 29.579 30.300 0.089 0.000 0.856 113 R HN 0.238 nan 8.270 nan 0.000 0.436 114 N N 0.201 118.802 118.700 -0.166 0.000 2.171 114 N HA -0.081 4.661 4.740 0.004 0.000 0.184 114 N C 1.502 176.811 175.510 -0.334 0.000 1.021 114 N CA 1.109 54.032 53.050 -0.212 0.000 0.854 114 N CB 0.010 38.393 38.487 -0.173 0.000 0.994 114 N HN 0.180 nan 8.380 nan 0.000 0.426 115 R N -0.865 119.380 120.500 -0.425 0.000 2.335 115 R HA 0.317 4.659 4.340 0.004 0.000 0.210 115 R C 0.974 176.998 176.300 -0.460 0.000 0.892 115 R CA 0.171 55.922 56.100 -0.581 0.000 1.048 115 R CB 0.185 29.881 30.300 -1.007 0.000 1.067 115 R HN 0.269 nan 8.270 nan 0.000 0.524 116 c N -0.205 118.048 118.600 -0.578 0.000 3.054 116 c HA 0.161 4.733 4.570 0.004 0.000 0.527 116 c C 1.201 174.811 174.090 -0.799 0.000 1.347 116 c CA -0.453 55.505 56.329 -0.619 0.000 2.453 116 c CB 0.124 42.158 42.510 -0.793 0.000 3.406 116 c HN 0.388 nan 8.230 nan 0.000 0.562 117 Q N 2.197 121.248 119.800 -1.249 0.000 2.315 117 Q HA 0.036 4.378 4.340 0.004 0.000 0.289 117 Q C -0.081 175.662 176.000 -0.428 0.000 1.044 117 Q CA 0.924 56.114 55.803 -1.022 0.000 0.920 117 Q CB -0.112 28.014 28.738 -1.020 0.000 1.214 117 Q HN 0.656 nan 8.270 nan 0.000 0.392 118 N N 1.667 120.224 118.700 -0.238 0.000 2.725 118 N HA -0.228 4.515 4.740 0.004 0.000 0.249 118 N C -1.156 174.290 175.510 -0.108 0.000 1.103 118 N CA 0.718 53.695 53.050 -0.121 0.000 0.707 118 N CB -0.426 38.001 38.487 -0.099 0.000 1.043 118 N HN 0.573 nan 8.380 nan 0.000 0.553 119 R N 0.067 120.501 120.500 -0.109 0.000 2.892 119 R HA 0.294 4.636 4.340 0.004 0.000 0.265 119 R C -0.805 175.496 176.300 0.002 0.000 1.025 119 R CA -0.883 55.182 56.100 -0.058 0.000 0.982 119 R CB 0.858 31.121 30.300 -0.062 0.000 1.185 119 R HN -0.030 nan 8.270 nan 0.000 0.484 120 D N 1.907 122.322 120.400 0.025 0.000 2.402 120 D HA 0.055 4.697 4.640 0.004 0.000 0.235 120 D C 0.894 177.260 176.300 0.109 0.000 1.226 120 D CA -0.184 53.846 54.000 0.049 0.000 0.918 120 D CB 0.793 41.609 40.800 0.026 0.000 1.043 120 D HN 0.384 nan 8.370 nan 0.000 0.506 121 V N 2.506 122.516 119.914 0.161 0.000 3.633 121 V HA 0.076 4.198 4.120 0.004 0.000 0.283 121 V C 1.960 178.236 176.094 0.304 0.000 1.305 121 V CA 0.247 62.750 62.300 0.339 0.000 1.153 121 V CB -0.699 31.302 31.823 0.297 0.000 0.950 121 V HN 0.484 nan 8.190 nan 0.000 0.432 122 R N 2.095 122.684 120.500 0.149 0.000 2.152 122 R HA -0.212 4.131 4.340 0.004 0.000 0.232 122 R C 2.005 178.347 176.300 0.070 0.000 1.117 122 R CA 1.720 57.886 56.100 0.109 0.000 0.981 122 R CB -0.766 29.574 30.300 0.067 0.000 0.870 122 R HN 0.739 nan 8.270 nan 0.000 0.451 123 Q N 0.510 120.299 119.800 -0.019 0.000 2.152 123 Q HA -0.234 4.108 4.340 0.004 0.000 0.206 123 Q C 1.233 177.128 176.000 -0.175 0.000 0.985 123 Q CA 1.842 57.551 55.803 -0.157 0.000 0.863 123 Q CB -0.782 27.755 28.738 -0.335 0.000 0.904 123 Q HN 0.531 nan 8.270 nan 0.000 0.422 124 Y N 1.255 121.607 120.300 0.086 0.000 2.352 124 Y HA -0.084 4.468 4.550 0.003 0.000 0.292 124 Y C 2.376 178.316 175.900 0.066 0.000 1.136 124 Y CA 1.176 59.335 58.100 0.099 0.000 1.227 124 Y CB 0.120 38.663 38.460 0.139 0.000 0.991 124 Y HN 0.222 nan 8.280 nan 0.000 0.545 125 V N -1.628 118.393 119.914 0.178 0.000 3.578 125 V HA 0.108 4.231 4.120 0.004 0.000 0.290 125 V C 0.506 176.637 176.094 0.061 0.000 1.376 125 V CA -0.418 61.947 62.300 0.109 0.000 1.083 125 V CB -0.882 31.009 31.823 0.113 0.000 0.911 125 V HN 0.324 nan 8.190 nan 0.000 0.433 126 Q N 1.469 121.295 119.800 0.044 0.000 2.286 126 Q HA 0.406 4.748 4.340 0.004 0.000 0.290 126 Q C 1.079 177.089 176.000 0.017 0.000 1.049 126 Q CA 0.618 56.435 55.803 0.023 0.000 0.923 126 Q CB 0.336 29.078 28.738 0.006 0.000 1.183 126 Q HN 0.986 nan 8.270 nan 0.000 0.383 127 G N 1.933 110.742 108.800 0.016 0.000 2.168 127 G HA2 -0.329 3.633 3.960 0.004 0.000 0.263 127 G HA3 -0.329 3.633 3.960 0.004 0.000 0.263 127 G C 0.471 175.378 174.900 0.012 0.000 0.977 127 G CA 0.194 45.301 45.100 0.012 0.000 0.659 127 G HN 0.777 nan 8.290 nan 0.000 0.533 128 c N 0.306 118.915 118.600 0.016 0.000 2.618 128 c HA 0.536 5.108 4.570 0.004 0.000 0.264 128 c C 2.310 176.408 174.090 0.013 0.000 1.334 128 c CA 0.498 56.835 56.329 0.013 0.000 1.731 128 c CB -0.934 41.584 42.510 0.013 0.000 1.852 128 c HN 2.059 nan 8.230 nan 0.000 0.566 129 G N 1.307 110.117 108.800 0.015 0.000 2.198 129 G HA2 -0.155 3.808 3.960 0.004 0.000 0.257 129 G HA3 -0.155 3.808 3.960 0.004 0.000 0.257 129 G C 0.024 174.934 174.900 0.017 0.000 1.042 129 G CA 0.599 45.707 45.100 0.015 0.000 0.791 129 G HN 0.930 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556