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 2e7a_1_B DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRISTTH NQPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.297 177.300 -0.005 0.000 1.155 8 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 9 S N 0.065 115.763 115.700 -0.005 0.000 2.626 9 S HA 0.380 4.853 4.470 0.005 0.000 0.257 9 S C 0.570 175.167 174.600 -0.006 0.000 1.288 9 S CA 0.387 58.584 58.200 -0.006 0.000 0.980 9 S CB 1.610 64.807 63.200 -0.005 0.000 0.975 9 S HN 0.069 nan 8.310 nan 0.000 0.577 10 D N -1.646 118.749 120.400 -0.009 0.000 2.449 10 D HA 0.179 4.822 4.640 0.005 0.000 0.255 10 D C -0.217 176.076 176.300 -0.012 0.000 1.121 10 D CA 0.036 54.031 54.000 -0.008 0.000 0.830 10 D CB 0.134 40.928 40.800 -0.010 0.000 1.280 10 D HN 0.352 nan 8.370 nan 0.000 0.522 11 M N 1.723 121.311 119.600 -0.019 0.000 2.233 11 M HA 0.346 4.829 4.480 0.005 0.000 0.350 11 M C -2.194 174.098 176.300 -0.014 0.000 1.176 11 M CA -2.322 52.959 55.300 -0.032 0.000 1.150 11 M CB 0.288 32.856 32.600 -0.053 0.000 1.530 11 M HN -0.198 nan 8.290 nan 0.000 0.459 12 P HA 0.125 nan 4.420 nan 0.000 0.264 12 P C -0.771 176.563 177.300 0.058 0.000 1.193 12 P CA 0.011 63.141 63.100 0.050 0.000 0.763 12 P CB 0.567 32.349 31.700 0.136 0.000 0.810 13 V N 2.407 122.350 119.914 0.050 0.000 3.077 13 V HA 0.835 4.958 4.120 0.005 0.000 0.299 13 V C -1.800 174.302 176.094 0.013 0.000 1.276 13 V CA -0.613 61.715 62.300 0.047 0.000 0.993 13 V CB 2.126 33.975 31.823 0.043 0.000 1.076 13 V HN 0.644 nan 8.190 nan 0.000 0.434 14 A N 3.510 126.324 122.820 -0.010 0.000 2.574 14 A HA 0.848 5.171 4.320 0.005 0.000 0.297 14 A C -1.697 175.860 177.584 -0.046 0.000 1.062 14 A CA -0.297 51.697 52.037 -0.072 0.000 0.686 14 A CB 1.684 20.560 19.000 -0.207 0.000 1.285 14 A HN 1.718 nan 8.150 nan 0.000 0.403 15 H N 0.513 119.524 119.070 -0.098 0.000 3.162 15 H HA 0.529 5.087 4.556 0.004 0.000 0.309 15 H C -1.007 174.307 175.328 -0.025 0.000 1.156 15 H CA -0.147 55.875 56.048 -0.043 0.000 1.586 15 H CB 1.155 30.956 29.762 0.065 0.000 1.740 15 H HN 1.038 nan 8.280 nan 0.000 0.525 16 V N 2.983 122.675 119.914 -0.370 0.000 2.881 16 V HA 0.884 5.007 4.120 0.005 0.000 0.316 16 V C -0.285 175.825 176.094 0.026 0.000 1.070 16 V CA -0.369 61.859 62.300 -0.120 0.000 0.976 16 V CB 1.490 33.267 31.823 -0.077 0.000 1.038 16 V HN 0.580 nan 8.190 nan 0.000 0.446 17 V N -0.179 119.899 119.914 0.274 0.000 3.074 17 V HA 1.001 5.124 4.120 0.005 0.000 0.314 17 V C 0.396 176.725 176.094 0.392 0.000 1.117 17 V CA -0.557 61.987 62.300 0.407 0.000 1.014 17 V CB 1.377 33.356 31.823 0.260 0.000 1.057 17 V HN 1.934 nan 8.190 nan 0.000 0.438 18 A N 2.161 125.121 122.820 0.233 0.000 2.511 18 A HA 0.352 4.675 4.320 0.005 0.000 0.242 18 A C 0.407 177.858 177.584 -0.221 0.000 1.069 18 A CA 0.172 52.136 52.037 -0.121 0.000 0.763 18 A CB -0.452 18.497 19.000 -0.085 0.000 1.001 18 A HN 1.120 nan 8.150 nan 0.000 0.498 19 N N 3.433 121.931 118.700 -0.338 0.000 2.401 19 N HA 0.172 4.915 4.740 0.005 0.000 0.255 19 N C -1.552 173.528 175.510 -0.718 0.000 1.110 19 N CA -2.169 50.670 53.050 -0.351 0.000 0.949 19 N CB 0.951 39.292 38.487 -0.244 0.000 1.110 19 N HN 0.335 nan 8.380 nan 0.000 0.490 20 P HA -0.079 nan 4.420 nan 0.000 0.239 20 P C 0.085 177.120 177.300 -0.442 0.000 1.184 20 P CA 0.902 63.523 63.100 -0.798 0.000 0.760 20 P CB 0.517 32.070 31.700 -0.245 0.000 0.884 21 Q N -0.719 118.886 119.800 -0.325 0.000 2.356 21 Q HA 0.226 4.569 4.340 0.005 0.000 0.205 21 Q C 1.081 177.002 176.000 -0.131 0.000 0.901 21 Q CA 0.169 55.880 55.803 -0.155 0.000 0.938 21 Q CB 0.211 28.885 28.738 -0.105 0.000 1.081 21 Q HN 0.183 nan 8.270 nan 0.000 0.517 22 A N 2.295 124.985 122.820 -0.217 0.000 3.095 22 A HA 0.330 4.653 4.320 0.005 0.000 0.301 22 A C -0.130 177.462 177.584 0.013 0.000 1.432 22 A CA -0.635 51.334 52.037 -0.113 0.000 1.140 22 A CB -0.513 18.399 19.000 -0.147 0.000 1.174 22 A HN 0.194 nan 8.150 nan 0.000 0.546 23 E N 0.286 120.552 120.200 0.110 0.000 2.415 23 E HA 0.404 4.757 4.350 0.005 0.000 0.262 23 E C 1.031 177.702 176.600 0.119 0.000 1.038 23 E CA 0.212 56.754 56.400 0.237 0.000 0.921 23 E CB 0.240 30.027 29.700 0.145 0.000 0.950 23 E HN 1.180 nan 8.360 nan 0.000 0.438 24 G N 1.103 109.958 108.800 0.091 0.000 2.175 24 G HA2 -0.390 3.573 3.960 0.005 0.000 0.265 24 G HA3 -0.390 3.573 3.960 0.005 0.000 0.265 24 G C -0.001 174.908 174.900 0.014 0.000 0.979 24 G CA 0.811 45.917 45.100 0.010 0.000 0.663 24 G HN 0.874 nan 8.290 nan 0.000 0.533 25 Q N -1.180 118.658 119.800 0.063 0.000 2.416 25 Q HA 0.693 5.036 4.340 0.005 0.000 0.281 25 Q C -1.590 174.395 176.000 -0.024 0.000 1.067 25 Q CA -1.259 54.543 55.803 -0.001 0.000 0.809 25 Q CB 1.614 30.333 28.738 -0.032 0.000 1.418 25 Q HN 0.564 nan 8.270 nan 0.000 0.411 26 L N 3.081 124.214 121.223 -0.150 0.000 2.283 26 L HA 0.423 4.766 4.340 0.005 0.000 0.281 26 L C -1.321 175.264 176.870 -0.475 0.000 1.033 26 L CA 0.240 54.866 54.840 -0.356 0.000 0.848 26 L CB 1.193 42.994 42.059 -0.430 0.000 1.226 26 L HN 0.716 nan 8.230 nan 0.000 0.429 27 Q N 4.518 124.048 119.800 -0.450 0.000 2.341 27 Q HA 0.324 4.667 4.340 0.005 0.000 0.268 27 Q C -1.565 174.259 176.000 -0.295 0.000 1.013 27 Q CA -0.588 55.022 55.803 -0.321 0.000 0.798 27 Q CB 0.842 29.476 28.738 -0.173 0.000 1.253 27 Q HN 0.681 nan 8.270 nan 0.000 0.457 28 W N 3.739 125.045 121.300 0.011 0.000 2.218 28 W HA 0.343 5.005 4.660 0.003 0.000 0.326 28 W C -0.263 176.254 176.519 -0.003 0.000 1.276 28 W CA -0.668 56.693 57.345 0.026 0.000 1.210 28 W CB 0.726 30.242 29.460 0.094 0.000 1.143 28 W HN 0.330 nan 8.180 nan 0.000 0.563 29 L N 4.659 126.043 121.223 0.268 0.000 2.401 29 L HA 0.239 4.582 4.340 0.005 0.000 0.266 29 L C 0.402 177.339 176.870 0.112 0.000 0.991 29 L CA -0.466 54.451 54.840 0.130 0.000 0.818 29 L CB 2.038 44.134 42.059 0.061 0.000 1.321 29 L HN 0.717 nan 8.230 nan 0.000 0.413 30 N N 2.507 121.249 118.700 0.069 0.000 2.397 30 N HA 0.003 4.746 4.740 0.005 0.000 0.190 30 N C 0.122 175.660 175.510 0.047 0.000 1.099 30 N CA -0.212 52.868 53.050 0.052 0.000 0.876 30 N CB 0.370 38.872 38.487 0.026 0.000 1.143 30 N HN 0.496 nan 8.380 nan 0.000 0.468 31 R N 1.177 121.700 120.500 0.037 0.000 2.824 31 R HA 0.248 4.591 4.340 0.005 0.000 0.240 31 R C -0.341 175.978 176.300 0.031 0.000 1.548 31 R CA 0.311 56.428 56.100 0.028 0.000 1.119 31 R CB -0.094 30.217 30.300 0.019 0.000 1.189 31 R HN 0.212 nan 8.270 nan 0.000 0.596 32 R N 0.187 120.711 120.500 0.040 0.000 2.739 32 R HA 0.279 4.622 4.340 0.005 0.000 0.266 32 R C -1.315 175.013 176.300 0.047 0.000 1.044 32 R CA -0.715 55.411 56.100 0.042 0.000 0.885 32 R CB 1.425 31.757 30.300 0.054 0.000 1.260 32 R HN 0.499 nan 8.270 nan 0.000 0.477 33 A N 1.991 124.834 122.820 0.039 0.000 2.498 33 A HA 0.176 4.499 4.320 0.005 0.000 0.239 33 A C 0.252 177.863 177.584 0.045 0.000 1.068 33 A CA 0.375 52.432 52.037 0.033 0.000 0.766 33 A CB 0.002 19.016 19.000 0.024 0.000 1.003 33 A HN 0.908 nan 8.150 nan 0.000 0.497 34 N N -1.769 116.952 118.700 0.034 0.000 2.829 34 N HA -0.176 4.567 4.740 0.005 0.000 0.250 34 N C -0.137 175.425 175.510 0.086 0.000 1.090 34 N CA 1.302 54.368 53.050 0.027 0.000 0.781 34 N CB -1.664 36.831 38.487 0.013 0.000 1.124 34 N HN 1.346 nan 8.380 nan 0.000 0.559 35 A N -0.016 122.870 122.820 0.109 0.000 2.423 35 A HA 0.914 5.237 4.320 0.005 0.000 0.304 35 A C -0.453 177.197 177.584 0.111 0.000 1.104 35 A CA -0.517 51.627 52.037 0.179 0.000 0.757 35 A CB 1.575 20.662 19.000 0.144 0.000 1.313 35 A HN 0.111 nan 8.150 nan 0.000 0.423 36 L N 0.424 121.719 121.223 0.120 0.000 2.434 36 L HA 0.718 5.061 4.340 0.005 0.000 0.260 36 L C -1.487 175.399 176.870 0.028 0.000 0.983 36 L CA -0.707 54.173 54.840 0.067 0.000 0.820 36 L CB 2.438 44.542 42.059 0.076 0.000 1.361 36 L HN 0.604 nan 8.230 nan 0.000 0.410 37 L N 2.808 124.037 121.223 0.010 0.000 2.588 37 L HA 0.782 5.125 4.340 0.005 0.000 0.256 37 L C -1.143 175.725 176.870 -0.004 0.000 1.083 37 L CA 0.257 55.089 54.840 -0.013 0.000 0.909 37 L CB 1.037 43.084 42.059 -0.019 0.000 1.121 37 L HN 0.722 nan 8.230 nan 0.000 0.470 38 A N 2.181 125.001 122.820 0.001 0.000 2.552 38 A HA 0.750 5.073 4.320 0.005 0.000 0.288 38 A C -0.052 177.539 177.584 0.010 0.000 1.193 38 A CA -0.272 51.768 52.037 0.006 0.000 0.713 38 A CB 1.080 20.085 19.000 0.008 0.000 1.305 38 A HN 0.557 nan 8.150 nan 0.000 0.424 39 N N -0.694 118.012 118.700 0.010 0.000 2.735 39 N HA -0.216 4.527 4.740 0.005 0.000 0.248 39 N C 0.936 176.458 175.510 0.021 0.000 1.083 39 N CA 2.554 55.612 53.050 0.014 0.000 0.703 39 N CB -1.258 37.236 38.487 0.012 0.000 1.005 39 N HN 2.261 nan 8.380 nan 0.000 0.550 40 G N -2.708 106.102 108.800 0.016 0.000 2.284 40 G HA2 -0.303 3.660 3.960 0.005 0.000 0.216 40 G HA3 -0.303 3.660 3.960 0.005 0.000 0.216 40 G C 0.040 174.946 174.900 0.010 0.000 1.009 40 G CA 0.042 45.152 45.100 0.018 0.000 0.625 40 G HN 0.429 nan 8.290 nan 0.000 0.501 41 V N 1.817 121.735 119.914 0.008 0.000 2.655 41 V HA 0.489 4.612 4.120 0.005 0.000 0.300 41 V C 0.528 176.600 176.094 -0.036 0.000 1.044 41 V CA 0.504 62.791 62.300 -0.022 0.000 1.095 41 V CB 1.365 33.166 31.823 -0.038 0.000 0.952 41 V HN 0.458 nan 8.190 nan 0.000 0.485 42 E N 2.387 122.557 120.200 -0.050 0.000 2.369 42 E HA 0.556 4.909 4.350 0.005 0.000 0.270 42 E C -1.518 175.052 176.600 -0.051 0.000 0.909 42 E CA -1.096 55.281 56.400 -0.039 0.000 0.775 42 E CB 2.683 32.369 29.700 -0.023 0.000 1.270 42 E HN 0.414 nan 8.360 nan 0.000 0.445 43 L N 2.232 123.439 121.223 -0.028 0.000 2.280 43 L HA 0.429 4.772 4.340 0.005 0.000 0.287 43 L C -1.095 175.784 176.870 0.015 0.000 1.023 43 L CA -0.034 54.802 54.840 -0.007 0.000 0.819 43 L CB 0.569 42.636 42.059 0.014 0.000 1.212 43 L HN 0.413 nan 8.230 nan 0.000 0.420 44 R N 3.634 124.147 120.500 0.023 0.000 2.574 44 R HA 0.281 4.624 4.340 0.005 0.000 0.288 44 R C -0.731 175.594 176.300 0.041 0.000 1.004 44 R CA -0.854 55.261 56.100 0.025 0.000 0.895 44 R CB 1.492 31.797 30.300 0.009 0.000 1.191 44 R HN 0.631 nan 8.270 nan 0.000 0.444 45 D N 1.721 122.144 120.400 0.039 0.000 2.737 45 D HA -0.236 4.407 4.640 0.005 0.000 0.233 45 D C -0.103 176.241 176.300 0.074 0.000 1.155 45 D CA 1.485 55.510 54.000 0.042 0.000 0.667 45 D CB -0.831 39.986 40.800 0.028 0.000 1.060 45 D HN 0.871 nan 8.370 nan 0.000 0.427 46 N N -1.278 117.487 118.700 0.109 0.000 2.878 46 N HA -0.241 4.502 4.740 0.005 0.000 0.247 46 N C -0.947 174.740 175.510 0.296 0.000 1.021 46 N CA 1.791 54.965 53.050 0.207 0.000 0.873 46 N CB -0.651 37.932 38.487 0.161 0.000 1.128 46 N HN 0.691 nan 8.380 nan 0.000 0.571 47 Q N -0.013 119.893 119.800 0.177 0.000 2.345 47 Q HA 0.589 4.932 4.340 0.005 0.000 0.268 47 Q C -0.336 175.695 176.000 0.052 0.000 1.054 47 Q CA -0.822 55.076 55.803 0.158 0.000 0.835 47 Q CB 1.842 30.634 28.738 0.090 0.000 1.339 47 Q HN 0.182 nan 8.270 nan 0.000 0.447 48 L N 1.827 123.038 121.223 -0.020 0.000 2.290 48 L HA 0.381 4.724 4.340 0.005 0.000 0.284 48 L C -0.687 176.102 176.870 -0.135 0.000 1.078 48 L CA -0.805 53.922 54.840 -0.187 0.000 0.815 48 L CB 0.965 42.733 42.059 -0.485 0.000 1.162 48 L HN 0.324 nan 8.230 nan 0.000 0.435 49 V N 4.574 124.420 119.914 -0.114 0.000 2.370 49 V HA 0.222 4.345 4.120 0.005 0.000 0.279 49 V C 0.288 176.313 176.094 -0.115 0.000 1.029 49 V CA -0.712 61.532 62.300 -0.095 0.000 0.870 49 V CB 1.707 33.498 31.823 -0.054 0.000 0.984 49 V HN 0.397 nan 8.190 nan 0.000 0.451 50 V N 8.492 128.314 119.914 -0.154 0.000 2.508 50 V HA 0.134 4.257 4.120 0.005 0.000 0.281 50 V C -1.263 174.796 176.094 -0.058 0.000 1.041 50 V CA -0.707 61.481 62.300 -0.186 0.000 1.016 50 V CB 1.320 32.939 31.823 -0.340 0.000 0.984 50 V HN 0.771 nan 8.190 nan 0.000 0.478 51 P HA -0.003 nan 4.420 nan 0.000 0.215 51 P C 0.266 177.608 177.300 0.070 0.000 1.157 51 P CA 0.799 63.929 63.100 0.050 0.000 0.856 51 P CB 0.266 32.010 31.700 0.073 0.000 0.786 52 S N -1.979 113.803 115.700 0.136 0.000 2.638 52 S HA 0.409 4.882 4.470 0.005 0.000 0.274 52 S C -0.713 174.002 174.600 0.191 0.000 1.157 52 S CA -1.024 57.251 58.200 0.125 0.000 0.826 52 S CB 1.478 64.734 63.200 0.094 0.000 1.139 52 S HN 0.115 nan 8.310 nan 0.000 0.474 53 E N 0.223 120.502 120.200 0.133 0.000 2.404 53 E HA 0.554 4.907 4.350 0.005 0.000 0.261 53 E C 0.467 177.171 176.600 0.174 0.000 1.074 53 E CA -0.565 55.924 56.400 0.150 0.000 0.917 53 E CB 0.228 29.980 29.700 0.087 0.000 0.965 53 E HN 1.339 nan 8.360 nan 0.000 0.433 54 G N 0.825 109.749 108.800 0.206 0.000 2.368 54 G HA2 0.134 4.097 3.960 0.005 0.000 0.302 54 G HA3 0.134 4.097 3.960 0.005 0.000 0.302 54 G C -1.239 173.774 174.900 0.189 0.000 1.329 54 G CA -1.028 44.144 45.100 0.119 0.000 0.935 54 G HN 0.455 nan 8.290 nan 0.000 0.590 55 L N 0.199 121.453 121.223 0.053 0.000 2.326 55 L HA 0.620 4.963 4.340 0.005 0.000 0.278 55 L C -0.662 176.221 176.870 0.021 0.000 1.092 55 L CA -0.561 54.341 54.840 0.104 0.000 0.810 55 L CB 0.858 42.936 42.059 0.030 0.000 1.153 55 L HN 0.520 nan 8.230 nan 0.000 0.439 56 Y N 2.507 122.864 120.300 0.094 0.000 2.477 56 Y HA 0.423 4.976 4.550 0.005 0.000 0.347 56 Y C -0.329 175.661 175.900 0.151 0.000 0.981 56 Y CA -0.979 57.183 58.100 0.102 0.000 1.033 56 Y CB 2.010 40.525 38.460 0.092 0.000 1.245 56 Y HN 0.306 nan 8.280 nan 0.000 0.455 57 L N 6.019 127.413 121.223 0.284 0.000 2.276 57 L HA 0.660 5.003 4.340 0.005 0.000 0.286 57 L C -0.564 176.522 176.870 0.360 0.000 1.061 57 L CA -0.489 54.526 54.840 0.292 0.000 0.807 57 L CB 0.087 42.288 42.059 0.237 0.000 1.177 57 L HN 0.549 nan 8.230 nan 0.000 0.429 58 I N 3.368 124.165 120.570 0.378 0.000 2.608 58 I HA 0.765 4.938 4.170 0.005 0.000 0.295 58 I C -1.509 174.792 176.117 0.307 0.000 1.049 58 I CA -0.761 60.683 61.300 0.240 0.000 1.063 58 I CB 2.132 40.226 38.000 0.156 0.000 1.248 58 I HN 0.799 nan 8.210 nan 0.000 0.424 59 Y N 2.080 122.478 120.300 0.163 0.000 2.689 59 Y HA 0.834 5.386 4.550 0.004 0.000 0.333 59 Y C -1.018 174.919 175.900 0.061 0.000 1.208 59 Y CA -1.057 57.083 58.100 0.067 0.000 1.055 59 Y CB 1.148 39.695 38.460 0.145 0.000 1.304 59 Y HN 0.827 nan 8.280 nan 0.000 0.455 60 S N 0.882 116.558 115.700 -0.040 0.000 2.558 60 S HA 0.447 4.920 4.470 0.005 0.000 0.277 60 S C -2.280 172.178 174.600 -0.237 0.000 1.143 60 S CA -0.640 57.519 58.200 -0.069 0.000 0.865 60 S CB 1.928 65.071 63.200 -0.095 0.000 1.102 60 S HN 1.056 nan 8.310 nan 0.000 0.454 61 Q N 2.528 122.062 119.800 -0.444 0.000 2.347 61 Q HA 0.743 5.086 4.340 0.005 0.000 0.271 61 Q C -1.420 174.336 176.000 -0.406 0.000 1.064 61 Q CA -0.818 54.716 55.803 -0.448 0.000 0.800 61 Q CB 1.981 30.274 28.738 -0.740 0.000 1.304 61 Q HN 0.833 nan 8.270 nan 0.000 0.438 62 V N 1.009 120.675 119.914 -0.414 0.000 3.040 62 V HA 0.731 4.854 4.120 0.005 0.000 0.312 62 V C -1.340 174.526 176.094 -0.380 0.000 1.115 62 V CA -0.966 61.022 62.300 -0.520 0.000 0.998 62 V CB 2.110 33.376 31.823 -0.929 0.000 1.042 62 V HN 0.828 nan 8.190 nan 0.000 0.433 63 L N 2.656 123.641 121.223 -0.396 0.000 2.409 63 L HA 0.678 5.021 4.340 0.005 0.000 0.272 63 L C -1.660 175.019 176.870 -0.318 0.000 0.980 63 L CA -0.297 54.435 54.840 -0.181 0.000 0.826 63 L CB 2.011 44.066 42.059 -0.007 0.000 1.268 63 L HN 0.764 nan 8.230 nan 0.000 0.407 64 F N 1.928 121.896 119.950 0.030 0.000 2.492 64 F HA 0.631 5.161 4.527 0.005 0.000 0.327 64 F C 0.389 176.040 175.800 -0.248 0.000 1.079 64 F CA -0.340 57.649 58.000 -0.017 0.000 0.967 64 F CB 2.305 41.403 39.000 0.164 0.000 1.169 64 F HN 0.419 nan 8.300 nan 0.000 0.472 65 S N 0.628 116.058 115.700 -0.450 0.000 2.550 65 S HA 0.929 5.402 4.470 0.005 0.000 0.270 65 S C -0.957 172.688 174.600 -1.592 0.000 1.145 65 S CA -0.717 56.717 58.200 -1.278 0.000 0.852 65 S CB 1.812 64.288 63.200 -1.208 0.000 1.119 65 S HN 1.113 nan 8.310 nan 0.000 0.465 66 G N 0.206 107.632 108.800 -2.291 0.000 2.719 66 G HA2 0.491 4.454 3.960 0.005 0.000 0.298 66 G HA3 0.491 4.454 3.960 0.005 0.000 0.298 66 G C -0.256 174.097 174.900 -0.911 0.000 1.411 66 G CA -0.730 43.568 45.100 -1.337 0.000 0.991 66 G HN 0.681 nan 8.290 nan 0.000 0.509 67 Q N -0.255 119.315 119.800 -0.384 0.000 2.437 67 Q HA 0.183 4.526 4.340 0.005 0.000 0.210 67 Q C 1.148 177.111 176.000 -0.062 0.000 0.972 67 Q CA 1.079 56.761 55.803 -0.202 0.000 0.903 67 Q CB 0.379 29.053 28.738 -0.107 0.000 0.967 67 Q HN 0.656 nan 8.270 nan 0.000 0.486 68 G N -1.197 107.627 108.800 0.039 0.000 2.698 68 G HA2 0.328 4.291 3.960 0.005 0.000 0.293 68 G HA3 0.328 4.291 3.960 0.005 0.000 0.293 68 G C -1.306 173.824 174.900 0.384 0.000 1.437 68 G CA -0.826 44.381 45.100 0.178 0.000 0.852 68 G HN 0.051 nan 8.290 nan 0.000 0.499 69 c N 1.599 120.347 118.600 0.247 0.000 2.632 69 c HA 0.348 4.921 4.570 0.005 0.000 0.415 69 c C -1.498 172.597 174.090 0.008 0.000 1.332 69 c CA -0.584 55.756 56.329 0.018 0.000 1.874 69 c CB 0.139 42.582 42.510 -0.112 0.000 2.596 69 c HN 0.513 nan 8.230 nan 0.000 0.590 70 P HA -0.027 nan 4.420 nan 0.000 0.264 70 P C 0.736 178.027 177.300 -0.015 0.000 1.179 70 P CA 0.582 63.678 63.100 -0.008 0.000 0.763 70 P CB 0.559 32.202 31.700 -0.095 0.000 0.806 71 S N 1.226 116.941 115.700 0.025 0.000 2.447 71 S HA -0.052 4.421 4.470 0.005 0.000 0.233 71 S C 0.933 175.538 174.600 0.007 0.000 1.006 71 S CA 1.473 59.683 58.200 0.016 0.000 0.957 71 S CB -0.174 63.042 63.200 0.026 0.000 0.773 71 S HN 0.659 nan 8.310 nan 0.000 0.507 72 T N -0.269 114.289 114.554 0.007 0.000 2.907 72 T HA 0.256 4.609 4.350 0.005 0.000 0.290 72 T C -1.060 173.643 174.700 0.004 0.000 1.066 72 T CA -0.815 61.295 62.100 0.017 0.000 1.012 72 T CB 1.121 70.005 68.868 0.027 0.000 1.184 72 T HN 0.363 nan 8.240 nan 0.000 0.522 73 H N 2.108 121.146 119.070 -0.054 0.000 3.026 73 H HA 0.428 4.982 4.556 -0.003 0.000 0.289 73 H C -0.827 174.459 175.328 -0.071 0.000 1.022 73 H CA 0.212 56.215 56.048 -0.075 0.000 1.477 73 H CB 0.110 29.835 29.762 -0.063 0.000 1.510 73 H HN 0.315 nan 8.280 nan 0.000 0.535 74 V N 7.067 126.632 119.914 -0.581 0.000 2.769 74 V HA 0.420 4.543 4.120 0.005 0.000 0.312 74 V C -0.949 174.817 176.094 -0.546 0.000 1.061 74 V CA -0.815 61.222 62.300 -0.438 0.000 0.931 74 V CB 2.003 33.704 31.823 -0.205 0.000 1.010 74 V HN 0.707 nan 8.190 nan 0.000 0.433 75 L N 6.423 127.436 121.223 -0.349 0.000 2.329 75 L HA 0.579 4.922 4.340 0.005 0.000 0.279 75 L C -0.859 175.872 176.870 -0.233 0.000 1.014 75 L CA -0.615 54.064 54.840 -0.268 0.000 0.814 75 L CB 1.855 43.828 42.059 -0.144 0.000 1.257 75 L HN 0.466 nan 8.230 nan 0.000 0.424 76 L N 2.857 123.906 121.223 -0.289 0.000 2.296 76 L HA 0.574 4.917 4.340 0.005 0.000 0.286 76 L C 0.105 176.863 176.870 -0.187 0.000 1.023 76 L CA -0.377 54.196 54.840 -0.446 0.000 0.812 76 L CB 1.907 43.459 42.059 -0.845 0.000 1.223 76 L HN 0.638 nan 8.230 nan 0.000 0.421 77 T N -1.556 112.972 114.554 -0.042 0.000 2.907 77 T HA 0.589 4.942 4.350 0.005 0.000 0.292 77 T C -0.989 173.897 174.700 0.311 0.000 1.043 77 T CA -0.757 61.414 62.100 0.118 0.000 1.003 77 T CB 2.169 71.077 68.868 0.067 0.000 1.084 77 T HN 0.547 nan 8.240 nan 0.000 0.483 78 H N 1.005 120.159 119.070 0.140 0.000 2.877 78 H HA 0.672 5.230 4.556 0.003 0.000 0.347 78 H C -0.936 174.411 175.328 0.031 0.000 1.042 78 H CA -0.157 55.959 56.048 0.113 0.000 1.276 78 H CB 1.807 31.648 29.762 0.132 0.000 1.681 78 H HN 1.139 nan 8.280 nan 0.000 0.521 79 T N 3.228 117.680 114.554 -0.169 0.000 2.916 79 T HA 0.571 4.924 4.350 0.005 0.000 0.305 79 T C -0.750 173.756 174.700 -0.324 0.000 1.119 79 T CA -0.862 61.095 62.100 -0.238 0.000 1.008 79 T CB 1.002 69.815 68.868 -0.092 0.000 1.129 79 T HN 0.426 nan 8.240 nan 0.000 0.480 80 I N 3.220 123.598 120.570 -0.321 0.000 2.362 80 I HA 0.513 4.686 4.170 0.005 0.000 0.289 80 I C 0.324 176.305 176.117 -0.226 0.000 0.994 80 I CA -0.595 60.517 61.300 -0.314 0.000 1.158 80 I CB 1.842 39.654 38.000 -0.313 0.000 1.315 80 I HN 0.970 nan 8.210 nan 0.000 0.451 81 S N 6.609 122.202 115.700 -0.178 0.000 2.600 81 S HA 0.679 5.152 4.470 0.005 0.000 0.300 81 S C -0.639 173.884 174.600 -0.127 0.000 1.087 81 S CA -0.962 57.154 58.200 -0.140 0.000 0.965 81 S CB 2.519 65.662 63.200 -0.096 0.000 1.089 81 S HN 0.659 nan 8.310 nan 0.000 0.496 82 R N 0.931 121.360 120.500 -0.118 0.000 2.494 82 R HA 0.657 5.000 4.340 0.005 0.000 0.305 82 R C -1.559 174.702 176.300 -0.066 0.000 0.959 82 R CA -0.713 55.327 56.100 -0.100 0.000 0.864 82 R CB 0.866 31.096 30.300 -0.117 0.000 1.159 82 R HN 0.822 nan 8.270 nan 0.000 0.446 83 I N 3.036 123.570 120.570 -0.060 0.000 2.411 83 I HA 0.221 4.394 4.170 0.005 0.000 0.284 83 I C -0.354 175.742 176.117 -0.035 0.000 1.012 83 I CA -0.437 60.828 61.300 -0.060 0.000 1.119 83 I CB 2.131 40.094 38.000 -0.061 0.000 1.261 83 I HN 0.581 nan 8.210 nan 0.000 0.448 84 S N 2.126 117.823 115.700 -0.005 0.000 2.687 84 S HA 0.207 4.680 4.470 0.005 0.000 0.283 84 S C 1.266 175.877 174.600 0.018 0.000 1.170 84 S CA -0.539 57.672 58.200 0.017 0.000 1.008 84 S CB 1.626 64.862 63.200 0.060 0.000 1.026 84 S HN 0.772 nan 8.310 nan 0.000 0.541 85 T N -1.983 112.580 114.554 0.016 0.000 3.085 85 T HA -0.061 4.292 4.350 0.005 0.000 0.263 85 T C 1.390 176.108 174.700 0.030 0.000 1.127 85 T CA 1.217 63.326 62.100 0.015 0.000 1.103 85 T CB -0.565 68.309 68.868 0.009 0.000 0.921 85 T HN 0.695 nan 8.240 nan 0.000 0.510 86 T N -1.959 112.626 114.554 0.053 0.000 3.054 86 T HA 0.209 4.562 4.350 0.005 0.000 0.255 86 T C 0.110 174.888 174.700 0.130 0.000 1.035 86 T CA -0.307 61.832 62.100 0.066 0.000 0.941 86 T CB -0.188 68.709 68.868 0.048 0.000 1.026 86 T HN 0.481 nan 8.240 nan 0.000 0.533 87 H N 1.099 120.166 119.070 -0.005 0.000 3.177 87 H HA 0.490 5.049 4.556 0.005 0.000 0.314 87 H C 0.368 175.691 175.328 -0.008 0.000 1.059 87 H CA -1.302 54.743 56.048 -0.005 0.000 1.515 87 H CB 0.569 30.328 29.762 -0.005 0.000 1.672 87 H HN -0.124 nan 8.280 nan 0.000 0.514 88 N N 2.447 121.080 118.700 -0.113 0.000 2.166 88 N HA -0.102 4.641 4.740 0.005 0.000 0.186 88 N C 0.030 175.353 175.510 -0.311 0.000 1.019 88 N CA 0.767 53.719 53.050 -0.163 0.000 0.856 88 N CB 0.260 38.702 38.487 -0.075 0.000 0.993 88 N HN 0.607 nan 8.380 nan 0.000 0.426 89 Q N 1.612 121.062 119.800 -0.585 0.000 2.286 89 Q HA 0.266 4.609 4.340 0.005 0.000 0.267 89 Q C -2.137 173.549 176.000 -0.524 0.000 1.028 89 Q CA -1.470 54.030 55.803 -0.505 0.000 0.901 89 Q CB 0.376 28.904 28.738 -0.349 0.000 1.183 89 Q HN 0.162 nan 8.270 nan 0.000 0.392 90 P HA 0.078 nan 4.420 nan 0.000 0.271 90 P C -0.751 176.509 177.300 -0.068 0.000 1.218 90 P CA -0.110 62.908 63.100 -0.137 0.000 0.780 90 P CB 0.718 32.364 31.700 -0.090 0.000 0.901 91 V N 3.111 123.007 119.914 -0.031 0.000 2.540 91 V HA 0.288 4.411 4.120 0.005 0.000 0.302 91 V C -0.107 175.963 176.094 -0.040 0.000 1.035 91 V CA -0.787 61.517 62.300 0.007 0.000 0.873 91 V CB 1.748 33.608 31.823 0.061 0.000 0.992 91 V HN 0.419 nan 8.190 nan 0.000 0.428 92 N N 3.928 122.608 118.700 -0.033 0.000 2.420 92 N HA 0.331 5.074 4.740 0.005 0.000 0.262 92 N C 0.725 176.191 175.510 -0.073 0.000 1.144 92 N CA -0.113 52.900 53.050 -0.062 0.000 0.952 92 N CB 1.610 40.075 38.487 -0.037 0.000 1.081 92 N HN 0.594 nan 8.380 nan 0.000 0.480 93 L N 1.523 122.644 121.223 -0.169 0.000 2.202 93 L HA 0.217 4.560 4.340 0.005 0.000 0.205 93 L C 0.259 177.083 176.870 -0.076 0.000 1.083 93 L CA 0.872 55.555 54.840 -0.261 0.000 0.790 93 L CB 0.082 41.663 42.059 -0.797 0.000 0.942 93 L HN 0.300 nan 8.230 nan 0.000 0.452 94 L N -1.105 120.054 121.223 -0.107 0.000 2.464 94 L HA 0.482 4.825 4.340 0.005 0.000 0.266 94 L C -0.723 176.099 176.870 -0.080 0.000 0.965 94 L CA -0.205 54.619 54.840 -0.026 0.000 0.833 94 L CB 2.178 44.223 42.059 -0.024 0.000 1.296 94 L HN -0.187 nan 8.230 nan 0.000 0.405 95 S N 1.782 117.464 115.700 -0.030 0.000 2.533 95 S HA 0.935 5.408 4.470 0.005 0.000 0.271 95 S C -1.571 173.037 174.600 0.015 0.000 1.143 95 S CA -0.070 58.109 58.200 -0.034 0.000 0.891 95 S CB 1.970 65.159 63.200 -0.018 0.000 1.105 95 S HN 0.879 nan 8.310 nan 0.000 0.468 96 A N 3.488 126.331 122.820 0.037 0.000 2.556 96 A HA 0.918 5.241 4.320 0.005 0.000 0.294 96 A C -1.494 176.144 177.584 0.090 0.000 1.091 96 A CA -0.692 51.392 52.037 0.078 0.000 0.704 96 A CB 1.211 20.280 19.000 0.115 0.000 1.300 96 A HN 0.825 nan 8.150 nan 0.000 0.406 97 I N 0.336 120.950 120.570 0.073 0.000 2.686 97 I HA 0.643 4.816 4.170 0.005 0.000 0.295 97 I C -0.427 175.708 176.117 0.031 0.000 1.114 97 I CA -0.717 60.610 61.300 0.044 0.000 1.038 97 I CB 2.468 40.482 38.000 0.024 0.000 1.238 97 I HN 0.727 nan 8.210 nan 0.000 0.420 98 R N 3.293 123.785 120.500 -0.014 0.000 2.673 98 R HA 0.574 4.917 4.340 0.005 0.000 0.281 98 R C -1.255 174.967 176.300 -0.130 0.000 0.991 98 R CA -0.580 55.498 56.100 -0.036 0.000 0.896 98 R CB 1.937 32.242 30.300 0.009 0.000 1.201 98 R HN 0.665 nan 8.270 nan 0.000 0.457 99 S N 3.928 119.552 115.700 -0.127 0.000 2.461 99 S HA 0.588 5.061 4.470 0.005 0.000 0.322 99 S C -2.407 172.032 174.600 -0.269 0.000 1.063 99 S CA -1.357 56.723 58.200 -0.200 0.000 1.120 99 S CB 1.161 64.310 63.200 -0.085 0.000 0.968 99 S HN 0.480 nan 8.310 nan 0.000 0.467 100 P HA 0.243 nan 4.420 nan 0.000 0.274 100 P C 0.270 177.234 177.300 -0.560 0.000 1.260 100 P CA -0.837 61.858 63.100 -0.675 0.000 0.793 100 P CB 0.187 31.154 31.700 -1.222 0.000 1.048 101 c N -0.533 117.694 118.600 -0.623 0.000 2.679 101 c HA 0.426 4.999 4.570 0.005 0.000 0.417 101 c C 0.547 174.425 174.090 -0.354 0.000 1.302 101 c CA -0.317 55.777 56.329 -0.391 0.000 1.973 101 c CB -1.070 41.250 42.510 -0.317 0.000 2.715 101 c HN 0.525 nan 8.230 nan 0.000 0.628 112 N N -1.179 117.558 118.700 0.062 0.000 1.900 112 N HA 0.171 4.914 4.740 0.005 0.000 0.227 112 N C -2.651 172.922 175.510 0.105 0.000 1.411 112 N CA 0.064 53.164 53.050 0.084 0.000 0.780 112 N CB -0.270 38.259 38.487 0.071 0.000 1.082 112 N HN 0.284 nan 8.380 nan 0.000 0.505 113 P HA 0.076 nan 4.420 nan 0.000 0.271 113 P C -0.311 177.002 177.300 0.021 0.000 1.216 113 P CA -0.051 63.011 63.100 -0.064 0.000 0.771 113 P CB 0.585 32.245 31.700 -0.067 0.000 0.864 114 W N 2.864 124.083 121.300 -0.135 0.000 2.706 114 W HA 0.575 5.245 4.660 0.016 0.000 0.346 114 W C -2.049 174.322 176.519 -0.246 0.000 1.071 114 W CA -1.082 56.216 57.345 -0.078 0.000 1.206 114 W CB 0.383 29.784 29.460 -0.098 0.000 1.413 114 W HN 0.278 nan 8.180 nan 0.000 0.542 115 Y N 0.760 121.215 120.300 0.258 0.000 2.457 115 Y HA 0.302 4.853 4.550 0.001 0.000 0.343 115 Y C -0.181 175.897 175.900 0.296 0.000 0.994 115 Y CA -0.936 57.261 58.100 0.162 0.000 1.031 115 Y CB 2.343 40.838 38.460 0.057 0.000 1.246 115 Y HN 0.292 nan 8.280 nan 0.000 0.449 116 E N 4.765 125.241 120.200 0.460 0.000 2.316 116 E HA 0.286 4.639 4.350 0.005 0.000 0.254 116 E C -3.026 173.787 176.600 0.356 0.000 0.902 116 E CA -1.866 54.766 56.400 0.388 0.000 0.801 116 E CB 2.462 32.397 29.700 0.392 0.000 1.270 116 E HN 0.274 nan 8.360 nan 0.000 0.414 117 P HA 0.501 nan 4.420 nan 0.000 0.284 117 P C -0.221 177.209 177.300 0.218 0.000 1.258 117 P CA -0.569 62.649 63.100 0.197 0.000 0.824 117 P CB 1.655 33.457 31.700 0.169 0.000 1.038 118 I N 2.053 122.737 120.570 0.191 0.000 2.534 118 I HA 0.314 4.487 4.170 0.005 0.000 0.288 118 I C -1.064 175.216 176.117 0.272 0.000 1.077 118 I CA -0.878 60.572 61.300 0.250 0.000 1.051 118 I CB 2.288 40.477 38.000 0.314 0.000 1.234 118 I HN 0.347 nan 8.210 nan 0.000 0.425 119 Y N 6.994 127.400 120.300 0.175 0.000 2.393 119 Y HA 0.745 5.296 4.550 0.002 0.000 0.341 119 Y C -1.473 174.532 175.900 0.175 0.000 0.988 119 Y CA -0.576 57.627 58.100 0.172 0.000 1.078 119 Y CB 1.471 40.023 38.460 0.153 0.000 1.203 119 Y HN 0.364 nan 8.280 nan 0.000 0.453 120 L N 5.251 126.252 121.223 -0.371 0.000 2.401 120 L HA 0.924 5.267 4.340 0.005 0.000 0.266 120 L C -0.397 176.377 176.870 -0.161 0.000 0.991 120 L CA -0.977 53.775 54.840 -0.146 0.000 0.818 120 L CB 2.464 44.403 42.059 -0.201 0.000 1.321 120 L HN 0.857 nan 8.230 nan 0.000 0.413 121 G N 0.605 109.489 108.800 0.140 0.000 2.691 121 G HA2 0.648 4.611 3.960 0.005 0.000 0.298 121 G HA3 0.648 4.611 3.960 0.005 0.000 0.298 121 G C -1.329 173.753 174.900 0.303 0.000 1.471 121 G CA 0.009 45.275 45.100 0.278 0.000 0.912 121 G HN 0.909 nan 8.290 nan 0.000 0.553 122 G N -1.235 107.779 108.800 0.356 0.000 2.506 122 G HA2 0.647 4.610 3.960 0.005 0.000 0.292 122 G HA3 0.647 4.610 3.960 0.005 0.000 0.292 122 G C -1.726 173.265 174.900 0.152 0.000 1.425 122 G CA -0.329 44.898 45.100 0.213 0.000 0.788 122 G HN 1.215 nan 8.290 nan 0.000 0.490 123 V N 0.315 120.101 119.914 -0.214 0.000 2.427 123 V HA 0.789 4.912 4.120 0.005 0.000 0.286 123 V C -0.875 174.904 176.094 -0.525 0.000 1.034 123 V CA -0.297 61.920 62.300 -0.138 0.000 0.893 123 V CB 0.814 32.586 31.823 -0.085 0.000 0.982 123 V HN 0.535 nan 8.190 nan 0.000 0.452 124 F N 1.753 121.773 119.950 0.116 0.000 2.601 124 F HA 0.502 5.031 4.527 0.003 0.000 0.309 124 F C -0.117 175.761 175.800 0.130 0.000 1.089 124 F CA -0.913 57.146 58.000 0.098 0.000 0.940 124 F CB 2.063 41.106 39.000 0.072 0.000 1.273 124 F HN 0.367 nan 8.300 nan 0.000 0.450 125 Q N 3.032 122.991 119.800 0.264 0.000 2.307 125 Q HA 0.598 4.941 4.340 0.005 0.000 0.259 125 Q C -1.706 174.414 176.000 0.200 0.000 0.998 125 Q CA 0.299 56.226 55.803 0.207 0.000 0.923 125 Q CB 0.532 29.349 28.738 0.131 0.000 1.196 125 Q HN 0.659 nan 8.270 nan 0.000 0.416 126 L N 2.483 123.827 121.223 0.201 0.000 2.279 126 L HA 0.661 5.004 4.340 0.005 0.000 0.262 126 L C -0.024 176.888 176.870 0.070 0.000 1.019 126 L CA -1.174 53.706 54.840 0.065 0.000 0.823 126 L CB 1.967 43.935 42.059 -0.151 0.000 1.358 126 L HN 0.558 nan 8.230 nan 0.000 0.432 127 E N 0.338 120.545 120.200 0.011 0.000 2.299 127 E HA 0.439 4.792 4.350 0.005 0.000 0.265 127 E C -2.541 174.059 176.600 0.001 0.000 0.911 127 E CA -2.240 54.177 56.400 0.028 0.000 0.789 127 E CB 1.577 31.293 29.700 0.026 0.000 1.246 127 E HN 0.185 nan 8.360 nan 0.000 0.427 128 P HA 0.047 nan 4.420 nan 0.000 0.265 128 P C 0.726 178.020 177.300 -0.009 0.000 1.193 128 P CA 1.161 64.267 63.100 0.010 0.000 0.765 128 P CB 0.350 32.064 31.700 0.023 0.000 0.823 129 G N 1.713 110.499 108.800 -0.024 0.000 2.199 129 G HA2 -0.218 3.745 3.960 0.005 0.000 0.254 129 G HA3 -0.218 3.745 3.960 0.005 0.000 0.254 129 G C 0.072 174.948 174.900 -0.040 0.000 0.982 129 G CA -0.181 44.904 45.100 -0.026 0.000 0.632 129 G HN 0.501 nan 8.290 nan 0.000 0.529 130 D N 0.675 121.039 120.400 -0.059 0.000 2.423 130 D HA 0.414 5.057 4.640 0.005 0.000 0.238 130 D C 0.989 177.238 176.300 -0.085 0.000 1.142 130 D CA 0.399 54.357 54.000 -0.071 0.000 0.884 130 D CB 0.383 41.123 40.800 -0.100 0.000 1.199 130 D HN 0.393 nan 8.370 nan 0.000 0.438 131 R N 1.758 122.219 120.500 -0.066 0.000 2.387 131 R HA 0.483 4.826 4.340 0.005 0.000 0.314 131 R C -0.621 175.651 176.300 -0.047 0.000 0.958 131 R CA -0.721 55.347 56.100 -0.053 0.000 0.846 131 R CB 1.176 31.458 30.300 -0.029 0.000 1.147 131 R HN 0.280 nan 8.270 nan 0.000 0.447 132 L N 1.407 122.614 121.223 -0.026 0.000 2.307 132 L HA 0.448 4.791 4.340 0.005 0.000 0.284 132 L C 0.058 177.032 176.870 0.173 0.000 1.023 132 L CA -0.536 54.329 54.840 0.042 0.000 0.810 132 L CB 1.982 44.073 42.059 0.054 0.000 1.231 132 L HN 0.481 nan 8.230 nan 0.000 0.423 133 S N 1.908 117.643 115.700 0.059 0.000 2.500 133 S HA 0.804 5.277 4.470 0.005 0.000 0.301 133 S C -0.648 173.791 174.600 -0.269 0.000 1.092 133 S CA -0.479 57.724 58.200 0.004 0.000 1.030 133 S CB 1.615 64.819 63.200 0.006 0.000 1.031 133 S HN 0.655 nan 8.310 nan 0.000 0.483 134 A N 4.507 127.044 122.820 -0.471 0.000 2.293 134 A HA 0.727 5.050 4.320 0.005 0.000 0.312 134 A C -0.616 176.995 177.584 0.046 0.000 1.309 134 A CA -0.667 51.042 52.037 -0.546 0.000 0.839 134 A CB 0.403 18.561 19.000 -1.403 0.000 1.155 134 A HN 0.835 nan 8.150 nan 0.000 0.501 135 E N 2.175 122.413 120.200 0.062 0.000 2.369 135 E HA 0.746 5.099 4.350 0.005 0.000 0.270 135 E C -0.629 176.086 176.600 0.192 0.000 0.909 135 E CA -0.858 55.610 56.400 0.113 0.000 0.775 135 E CB 2.194 31.925 29.700 0.051 0.000 1.270 135 E HN 0.673 nan 8.360 nan 0.000 0.445 136 I N -1.154 119.501 120.570 0.142 0.000 3.067 136 I HA 0.466 4.639 4.170 0.005 0.000 0.312 136 I C 0.268 176.475 176.117 0.149 0.000 1.073 136 I CA -1.096 60.333 61.300 0.216 0.000 1.016 136 I CB 1.679 39.828 38.000 0.248 0.000 1.227 136 I HN 0.536 nan 8.210 nan 0.000 0.456 137 N N 1.314 120.109 118.700 0.158 0.000 2.388 137 N HA 0.032 4.775 4.740 0.005 0.000 0.176 137 N C 0.248 175.794 175.510 0.059 0.000 1.062 137 N CA 0.274 53.368 53.050 0.073 0.000 0.895 137 N CB 0.173 38.680 38.487 0.033 0.000 1.018 137 N HN 0.519 nan 8.380 nan 0.000 0.456 138 R N 1.355 121.933 120.500 0.131 0.000 2.564 138 R HA 0.316 4.659 4.340 0.005 0.000 0.282 138 R C -1.944 174.451 176.300 0.158 0.000 1.573 138 R CA -1.670 54.482 56.100 0.087 0.000 1.588 138 R CB 1.168 31.522 30.300 0.091 0.000 1.154 138 R HN 0.184 nan 8.270 nan 0.000 0.606 139 P HA -0.138 nan 4.420 nan 0.000 0.225 139 P C 0.431 177.705 177.300 -0.043 0.000 1.148 139 P CA 0.950 64.058 63.100 0.014 0.000 0.779 139 P CB 0.364 32.051 31.700 -0.021 0.000 0.780 140 D N -0.972 119.354 120.400 -0.124 0.000 2.264 140 D HA -0.200 4.443 4.640 0.005 0.000 0.208 140 D C 1.437 177.631 176.300 -0.177 0.000 0.966 140 D CA 0.999 54.866 54.000 -0.221 0.000 0.864 140 D CB -1.173 39.413 40.800 -0.358 0.000 0.933 140 D HN 0.346 nan 8.370 nan 0.000 0.499 141 Y N -0.007 120.319 120.300 0.043 0.000 2.458 141 Y HA 0.250 4.806 4.550 0.010 0.000 0.256 141 Y C 1.293 177.221 175.900 0.047 0.000 1.159 141 Y CA -0.948 57.190 58.100 0.062 0.000 1.261 141 Y CB 0.894 39.496 38.460 0.237 0.000 1.119 141 Y HN -0.110 nan 8.280 nan 0.000 0.524 142 L N 2.226 123.498 121.223 0.081 0.000 2.490 142 L HA -0.009 4.334 4.340 0.005 0.000 0.274 142 L C -0.417 176.202 176.870 -0.419 0.000 1.201 142 L CA 0.894 55.605 54.840 -0.215 0.000 0.869 142 L CB 0.522 42.434 42.059 -0.245 0.000 1.123 142 L HN 0.165 nan 8.230 nan 0.000 0.484 143 D N 5.333 125.496 120.400 -0.394 0.000 2.471 143 D HA 0.201 4.844 4.640 0.005 0.000 0.245 143 D C -0.477 175.666 176.300 -0.262 0.000 1.116 143 D CA -0.382 53.380 54.000 -0.396 0.000 0.853 143 D CB 0.858 41.537 40.800 -0.201 0.000 1.123 143 D HN 0.326 nan 8.370 nan 0.000 0.540 144 F N 1.824 121.748 119.950 -0.042 0.000 2.835 144 F HA 0.509 5.040 4.527 0.007 0.000 0.342 144 F C 1.247 177.051 175.800 0.006 0.000 1.202 144 F CA -1.054 56.935 58.000 -0.018 0.000 1.240 144 F CB -0.564 38.408 39.000 -0.045 0.000 1.005 144 F HN 0.261 nan 8.300 nan 0.000 0.507 145 A N -0.635 122.284 122.820 0.165 0.000 2.019 145 A HA 0.025 4.348 4.320 0.005 0.000 0.219 145 A C 0.985 178.656 177.584 0.144 0.000 1.164 145 A CA 1.383 53.512 52.037 0.153 0.000 0.644 145 A CB -0.215 18.823 19.000 0.063 0.000 0.805 145 A HN 0.367 nan 8.150 nan 0.000 0.449 146 E N -0.627 119.657 120.200 0.141 0.000 2.343 146 E HA 0.445 4.798 4.350 0.005 0.000 0.270 146 E C -0.822 175.859 176.600 0.135 0.000 0.895 146 E CA -0.547 55.921 56.400 0.114 0.000 0.767 146 E CB 1.587 31.336 29.700 0.081 0.000 1.248 146 E HN 0.119 nan 8.360 nan 0.000 0.440 147 S N -0.223 115.546 115.700 0.115 0.000 2.573 147 S HA 0.354 4.827 4.470 0.005 0.000 0.277 147 S C 1.170 175.863 174.600 0.155 0.000 1.346 147 S CA 0.758 59.036 58.200 0.129 0.000 1.034 147 S CB 0.439 63.697 63.200 0.097 0.000 0.879 147 S HN 0.821 nan 8.310 nan 0.000 0.528 148 G N 1.262 110.186 108.800 0.208 0.000 2.179 148 G HA2 -0.287 3.676 3.960 0.005 0.000 0.260 148 G HA3 -0.287 3.676 3.960 0.005 0.000 0.260 148 G C 0.574 175.705 174.900 0.385 0.000 0.977 148 G CA 0.621 45.878 45.100 0.262 0.000 0.641 148 G HN 0.694 nan 8.290 nan 0.000 0.533 149 Q N -0.974 119.012 119.800 0.311 0.000 2.302 149 Q HA 0.355 4.698 4.340 0.005 0.000 0.202 149 Q C 0.506 176.625 176.000 0.199 0.000 0.936 149 Q CA 1.174 57.128 55.803 0.252 0.000 0.886 149 Q CB 0.971 29.806 28.738 0.162 0.000 0.986 149 Q HN 0.485 nan 8.270 nan 0.000 0.487 150 V N 1.407 121.484 119.914 0.270 0.000 2.525 150 V HA 0.403 4.526 4.120 0.005 0.000 0.299 150 V C -1.206 175.162 176.094 0.458 0.000 1.034 150 V CA -1.000 61.409 62.300 0.181 0.000 0.863 150 V CB 0.777 32.667 31.823 0.111 0.000 0.999 150 V HN 0.224 nan 8.190 nan 0.000 0.423 151 Y N 3.341 123.888 120.300 0.412 0.000 2.638 151 Y HA 0.885 5.439 4.550 0.006 0.000 0.335 151 Y C -1.752 174.115 175.900 -0.056 0.000 1.155 151 Y CA -1.912 56.334 58.100 0.243 0.000 1.046 151 Y CB 1.761 40.296 38.460 0.126 0.000 1.303 151 Y HN 0.464 nan 8.280 nan 0.000 0.460 152 F N 1.035 120.660 119.950 -0.541 0.000 2.605 152 F HA 0.843 5.374 4.527 0.006 0.000 0.320 152 F C -0.850 174.466 175.800 -0.806 0.000 1.159 152 F CA -1.061 56.408 58.000 -0.884 0.000 0.999 152 F CB 1.850 39.775 39.000 -1.793 0.000 1.258 152 F HN 1.007 nan 8.300 nan 0.000 0.464 153 G N 5.411 113.606 108.800 -1.009 0.000 2.690 153 G HA2 0.736 4.699 3.960 0.005 0.000 0.291 153 G HA3 0.736 4.699 3.960 0.005 0.000 0.291 153 G C -1.883 172.490 174.900 -0.877 0.000 1.403 153 G CA -0.734 43.751 45.100 -1.024 0.000 0.864 153 G HN 1.038 nan 8.290 nan 0.000 0.480 154 I N -1.882 118.476 120.570 -0.353 0.000 2.913 154 I HA 0.873 5.046 4.170 0.005 0.000 0.302 154 I C -1.773 174.423 176.117 0.133 0.000 1.246 154 I CA -1.339 59.926 61.300 -0.059 0.000 1.010 154 I CB 2.628 40.565 38.000 -0.106 0.000 1.259 154 I HN 0.630 nan 8.210 nan 0.000 0.434 155 I N 3.450 124.160 120.570 0.234 0.000 2.680 155 I HA 0.715 4.888 4.170 0.005 0.000 0.291 155 I C -0.534 175.577 176.117 -0.010 0.000 1.244 155 I CA -0.479 60.904 61.300 0.138 0.000 1.042 155 I CB 1.913 39.983 38.000 0.117 0.000 1.277 155 I HN 0.964 nan 8.210 nan 0.000 0.423 156 A N 7.811 130.472 122.820 -0.265 0.000 2.409 156 A HA 0.629 4.952 4.320 0.005 0.000 0.262 156 A C -0.594 176.813 177.584 -0.295 0.000 1.113 156 A CA -0.123 51.500 52.037 -0.691 0.000 0.790 156 A CB 0.245 18.805 19.000 -0.734 0.000 1.046 156 A HN 0.712 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.075 121.223 -0.247 0.000 2.949 157 L HA 0.000 4.343 4.340 0.005 0.000 0.249 157 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 157 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502