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 1ip6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQAcGV 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 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.246 0.000 1.064 2 V N 5.237 125.118 119.914 -0.055 0.000 2.294 2 V HA 0.397 4.520 4.120 0.005 0.000 0.272 2 V C -0.264 175.853 176.094 0.039 0.000 1.027 2 V CA -0.579 61.752 62.300 0.052 0.000 0.823 2 V CB 0.148 31.996 31.823 0.041 0.000 1.030 2 V HN 0.575 nan 8.190 nan 0.000 0.457 3 F N 2.379 122.335 119.950 0.009 0.000 2.496 3 F HA 0.223 4.752 4.527 0.004 0.000 0.344 3 F C 1.216 176.991 175.800 -0.043 0.000 1.155 3 F CA 0.169 58.138 58.000 -0.051 0.000 1.302 3 F CB 0.624 39.539 39.000 -0.142 0.000 1.159 3 F HN 0.447 nan 8.300 nan 0.000 0.595 4 E N 1.345 121.611 120.200 0.111 0.000 2.283 4 E HA 0.186 4.539 4.350 0.005 0.000 0.271 4 E C 0.920 177.478 176.600 -0.070 0.000 1.031 4 E CA -0.667 55.762 56.400 0.048 0.000 0.868 4 E CB 1.288 31.003 29.700 0.025 0.000 1.094 4 E HN 0.538 nan 8.360 nan 0.000 0.401 5 R N 1.324 121.760 120.500 -0.106 0.000 2.154 5 R HA -0.252 4.091 4.340 0.005 0.000 0.236 5 R C 1.835 178.026 176.300 -0.181 0.000 1.121 5 R CA 2.544 58.498 56.100 -0.244 0.000 0.915 5 R CB -0.594 29.703 30.300 -0.005 0.000 0.856 5 R HN 0.684 nan 8.270 nan 0.000 0.431 6 c N 0.550 119.112 118.600 -0.063 0.000 2.419 6 c HA -0.041 4.532 4.570 0.005 0.000 0.281 6 c C 2.554 176.627 174.090 -0.029 0.000 1.336 6 c CA 0.769 57.077 56.329 -0.035 0.000 1.770 6 c CB -0.963 41.543 42.510 -0.007 0.000 1.929 6 c HN 0.668 nan 8.230 nan 0.000 0.509 7 E N 0.674 120.871 120.200 -0.006 0.000 2.077 7 E HA -0.241 4.112 4.350 0.005 0.000 0.193 7 E C 2.055 178.700 176.600 0.076 0.000 0.989 7 E CA 1.163 57.599 56.400 0.060 0.000 0.800 7 E CB -0.176 29.587 29.700 0.105 0.000 0.746 7 E HN 0.528 nan 8.360 nan 0.000 0.452 8 L N 0.835 122.036 121.223 -0.037 0.000 2.056 8 L HA -0.023 4.320 4.340 0.005 0.000 0.207 8 L C 2.289 179.015 176.870 -0.241 0.000 1.078 8 L CA 2.048 56.696 54.840 -0.319 0.000 0.749 8 L CB -0.712 40.966 42.059 -0.636 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.191 122.535 122.820 -0.157 0.000 1.883 9 A HA -0.251 4.072 4.320 0.005 0.000 0.217 9 A C 2.441 179.995 177.584 -0.051 0.000 1.186 9 A CA 2.041 54.032 52.037 -0.077 0.000 0.624 9 A CB -0.587 18.397 19.000 -0.027 0.000 0.822 9 A HN 0.513 nan 8.150 nan 0.000 0.444 10 R N -1.195 119.283 120.500 -0.035 0.000 2.092 10 R HA -0.067 4.276 4.340 0.005 0.000 0.231 10 R C 2.270 178.554 176.300 -0.026 0.000 1.119 10 R CA 1.664 57.754 56.100 -0.017 0.000 0.970 10 R CB -0.657 29.643 30.300 0.000 0.000 0.864 10 R HN 0.548 nan 8.270 nan 0.000 0.440 11 T N 1.689 116.221 114.554 -0.037 0.000 2.708 11 T HA -0.081 4.272 4.350 0.005 0.000 0.266 11 T C 1.888 176.529 174.700 -0.099 0.000 1.037 11 T CA 1.034 63.109 62.100 -0.042 0.000 1.146 11 T CB -0.123 68.736 68.868 -0.014 0.000 0.865 11 T HN 0.126 nan 8.240 nan 0.000 0.435 12 L N 0.577 121.711 121.223 -0.148 0.000 2.046 12 L HA -0.070 4.273 4.340 0.005 0.000 0.208 12 L C 2.734 179.533 176.870 -0.118 0.000 1.077 12 L CA 1.303 56.043 54.840 -0.167 0.000 0.747 12 L CB -0.475 41.482 42.059 -0.170 0.000 0.896 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 K N 0.424 120.787 120.400 -0.062 0.000 2.057 13 K HA -0.218 4.105 4.320 0.005 0.000 0.207 13 K C 2.316 178.899 176.600 -0.029 0.000 1.049 13 K CA 1.403 57.675 56.287 -0.025 0.000 0.931 13 K CB 0.035 32.534 32.500 -0.002 0.000 0.714 13 K HN 0.054 nan 8.250 nan 0.000 0.440 14 R N 0.363 120.844 120.500 -0.032 0.000 2.120 14 R HA -0.017 4.326 4.340 0.005 0.000 0.234 14 R C 1.824 178.101 176.300 -0.039 0.000 1.123 14 R CA 1.043 57.128 56.100 -0.025 0.000 0.975 14 R CB -0.039 30.251 30.300 -0.017 0.000 0.866 14 R HN 0.203 nan 8.270 nan 0.000 0.446 15 L N -0.585 120.596 121.223 -0.069 0.000 2.627 15 L HA 0.195 4.538 4.340 0.005 0.000 0.233 15 L C 0.852 177.653 176.870 -0.114 0.000 1.144 15 L CA 0.379 55.162 54.840 -0.096 0.000 0.892 15 L CB 0.235 42.215 42.059 -0.130 0.000 1.039 15 L HN 0.482 nan 8.230 nan 0.000 0.442 16 G N -0.500 108.256 108.800 -0.073 0.000 2.160 16 G HA2 -0.281 3.682 3.960 0.005 0.000 0.244 16 G HA3 -0.281 3.682 3.960 0.005 0.000 0.244 16 G C 0.773 175.650 174.900 -0.039 0.000 1.022 16 G CA 0.202 45.282 45.100 -0.033 0.000 0.741 16 G HN 0.155 nan 8.290 nan 0.000 0.508 17 M N 0.072 119.602 119.600 -0.116 0.000 2.514 17 M HA 0.139 4.622 4.480 0.005 0.000 0.258 17 M C 0.866 177.256 176.300 0.149 0.000 1.119 17 M CA 0.202 55.398 55.300 -0.174 0.000 1.111 17 M CB -0.431 31.821 32.600 -0.580 0.000 1.390 17 M HN 0.248 nan 8.290 nan 0.000 0.475 18 D N 1.280 121.758 120.400 0.131 0.000 2.349 18 D HA 0.276 4.919 4.640 0.005 0.000 0.266 18 D C 1.168 177.582 176.300 0.190 0.000 1.293 18 D CA 1.182 55.290 54.000 0.180 0.000 0.926 18 D CB 0.113 40.977 40.800 0.107 0.000 1.090 18 D HN 0.580 nan 8.370 nan 0.000 0.502 19 G N 3.715 112.652 108.800 0.227 0.000 2.143 19 G HA2 -0.337 3.626 3.960 0.005 0.000 0.249 19 G HA3 -0.337 3.626 3.960 0.005 0.000 0.249 19 G C 0.289 175.288 174.900 0.165 0.000 0.981 19 G CA 0.161 45.351 45.100 0.151 0.000 0.665 19 G HN 0.601 nan 8.290 nan 0.000 0.528 20 Y N 2.382 122.798 120.300 0.193 0.000 2.650 20 Y HA 0.336 4.889 4.550 0.005 0.000 0.331 20 Y C 1.510 177.491 175.900 0.136 0.000 1.165 20 Y CA 0.453 58.654 58.100 0.168 0.000 1.473 20 Y CB 0.333 38.917 38.460 0.207 0.000 1.224 20 Y HN 0.351 nan 8.280 nan 0.000 0.533 21 R N 4.125 124.331 120.500 -0.491 0.000 3.516 21 R HA -0.213 4.130 4.340 0.005 0.000 0.271 21 R C 1.019 177.234 176.300 -0.141 0.000 1.098 21 R CA 0.978 56.881 56.100 -0.329 0.000 0.732 21 R CB -2.196 27.925 30.300 -0.298 0.000 1.152 21 R HN 1.424 nan 8.270 nan 0.000 0.455 22 G N -0.579 108.167 108.800 -0.090 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.264 175.129 174.900 -0.059 0.000 0.976 22 G CA 0.391 45.457 45.100 -0.057 0.000 0.655 22 G HN 0.425 nan 8.290 nan 0.000 0.533 23 I N 2.448 122.986 120.570 -0.055 0.000 2.304 23 I HA 0.398 4.571 4.170 0.005 0.000 0.291 23 I C 1.166 177.262 176.117 -0.036 0.000 1.018 23 I CA -0.235 60.956 61.300 -0.182 0.000 1.260 23 I CB 1.494 39.172 38.000 -0.537 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.569 121.252 115.700 -0.028 0.000 2.584 24 S HA 0.097 4.570 4.470 0.005 0.000 0.270 24 S C 1.008 175.709 174.600 0.169 0.000 1.346 24 S CA -0.647 57.603 58.200 0.084 0.000 1.018 24 S CB 1.156 64.401 63.200 0.075 0.000 0.899 24 S HN 0.605 nan 8.310 nan 0.000 0.542 25 L N 2.476 123.846 121.223 0.245 0.000 2.042 25 L HA -0.022 4.321 4.340 0.005 0.000 0.210 25 L C 2.683 179.704 176.870 0.251 0.000 1.076 25 L CA 2.426 57.448 54.840 0.303 0.000 0.749 25 L CB -1.608 40.559 42.059 0.181 0.000 0.893 25 L HN 0.978 nan 8.230 nan 0.000 0.432 26 A N -0.771 122.163 122.820 0.190 0.000 1.940 26 A HA -0.243 4.080 4.320 0.005 0.000 0.219 26 A C 2.150 179.849 177.584 0.191 0.000 1.176 26 A CA 1.975 54.138 52.037 0.211 0.000 0.631 26 A CB -0.735 18.388 19.000 0.205 0.000 0.814 26 A HN 0.637 nan 8.150 nan 0.000 0.446 27 N N -1.159 117.621 118.700 0.134 0.000 2.142 27 N HA -0.165 4.578 4.740 0.005 0.000 0.186 27 N C 1.667 177.208 175.510 0.053 0.000 1.023 27 N CA 1.444 54.568 53.050 0.123 0.000 0.852 27 N CB -0.359 38.135 38.487 0.012 0.000 0.998 27 N HN 0.782 nan 8.380 nan 0.000 0.424 28 W N 1.256 122.565 121.300 0.015 0.000 2.363 28 W HA -0.003 4.659 4.660 0.004 0.000 0.296 28 W C 2.445 178.977 176.519 0.021 0.000 1.212 28 W CA 0.152 57.462 57.345 -0.057 0.000 1.260 28 W CB -0.131 29.286 29.460 -0.072 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.792 118.960 119.600 0.254 0.000 2.086 29 M HA -0.196 4.287 4.480 0.005 0.000 0.261 29 M C 2.223 178.484 176.300 -0.065 0.000 1.067 29 M CA 1.257 56.640 55.300 0.138 0.000 1.116 29 M CB -1.943 30.743 32.600 0.143 0.000 1.348 29 M HN 0.199 nan 8.290 nan 0.000 0.407 30 c N 0.633 119.054 118.600 -0.298 0.000 2.425 30 c HA -0.149 4.424 4.570 0.005 0.000 0.277 30 c C 2.801 176.850 174.090 -0.070 0.000 1.280 30 c CA 0.748 56.716 56.329 -0.602 0.000 1.744 30 c CB -1.258 41.028 42.510 -0.374 0.000 1.989 30 c HN 0.511 nan 8.230 nan 0.000 0.491 31 L N 2.094 123.369 121.223 0.087 0.000 1.976 31 L HA 0.074 4.417 4.340 0.005 0.000 0.209 31 L C 2.700 179.621 176.870 0.084 0.000 1.071 31 L CA 2.709 57.613 54.840 0.107 0.000 0.746 31 L CB -1.113 40.919 42.059 -0.045 0.000 0.890 31 L HN 0.325 nan 8.230 nan 0.000 0.432 32 A N -0.572 122.343 122.820 0.159 0.000 1.940 32 A HA -0.272 4.051 4.320 0.005 0.000 0.219 32 A C 2.324 179.835 177.584 -0.121 0.000 1.176 32 A CA 2.057 54.135 52.037 0.069 0.000 0.631 32 A CB -0.677 18.379 19.000 0.092 0.000 0.814 32 A HN 0.480 nan 8.150 nan 0.000 0.446 33 K N -0.695 119.549 120.400 -0.260 0.000 2.009 33 K HA -0.183 4.140 4.320 0.005 0.000 0.210 33 K C 1.586 177.753 176.600 -0.723 0.000 1.049 33 K CA 2.062 57.852 56.287 -0.828 0.000 0.929 33 K CB -0.683 31.355 32.500 -0.769 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.440 34 W N 1.108 122.301 121.300 -0.178 0.000 2.476 34 W HA 0.029 4.690 4.660 0.002 0.000 0.281 34 W C 2.140 178.625 176.519 -0.056 0.000 1.230 34 W CA 0.395 57.681 57.345 -0.098 0.000 1.287 34 W CB 0.147 29.569 29.460 -0.063 0.000 1.108 34 W HN 0.118 nan 8.180 nan 0.000 0.567 35 E N -0.280 119.986 120.200 0.109 0.000 2.072 35 E HA -0.128 4.225 4.350 0.005 0.000 0.190 35 E C 1.958 178.579 176.600 0.036 0.000 0.982 35 E CA 1.894 58.356 56.400 0.104 0.000 0.803 35 E CB -0.461 29.298 29.700 0.097 0.000 0.755 35 E HN 0.339 nan 8.360 nan 0.000 0.453 36 S N -2.674 112.992 115.700 -0.058 0.000 2.744 36 S HA 0.320 4.793 4.470 0.005 0.000 0.265 36 S C 1.240 175.753 174.600 -0.144 0.000 1.065 36 S CA 0.478 58.636 58.200 -0.069 0.000 1.191 36 S CB 0.997 64.169 63.200 -0.047 0.000 1.150 36 S HN 0.245 nan 8.310 nan 0.000 0.646 37 G N 1.471 110.083 108.800 -0.314 0.000 2.198 37 G HA2 -0.314 3.649 3.960 0.005 0.000 0.257 37 G HA3 -0.314 3.649 3.960 0.005 0.000 0.257 37 G C 0.258 174.964 174.900 -0.323 0.000 1.042 37 G CA 0.024 44.851 45.100 -0.454 0.000 0.791 37 G HN 1.049 nan 8.290 nan 0.000 0.502 38 Y N -3.033 117.208 120.300 -0.098 0.000 4.032 38 Y HA -0.253 4.301 4.550 0.006 0.000 0.230 38 Y C 0.939 176.855 175.900 0.028 0.000 1.202 38 Y CA 0.483 58.545 58.100 -0.063 0.000 1.878 38 Y CB -1.773 36.687 38.460 -0.001 0.000 1.586 38 Y HN 0.604 nan 8.280 nan 0.000 0.673 39 N N 1.169 119.923 118.700 0.089 0.000 2.469 39 N HA 0.202 4.945 4.740 0.005 0.000 0.253 39 N C 0.836 176.377 175.510 0.053 0.000 0.970 39 N CA 0.226 53.322 53.050 0.076 0.000 0.940 39 N CB 1.251 39.755 38.487 0.029 0.000 1.128 39 N HN 0.213 nan 8.380 nan 0.000 0.503 40 T N 0.978 115.584 114.554 0.087 0.000 3.007 40 T HA -0.146 4.207 4.350 0.005 0.000 0.270 40 T C 1.291 176.029 174.700 0.063 0.000 1.107 40 T CA 0.925 63.064 62.100 0.065 0.000 1.118 40 T CB -0.137 68.796 68.868 0.109 0.000 0.889 40 T HN 0.687 nan 8.240 nan 0.000 0.506 41 R N 1.058 121.592 120.500 0.056 0.000 2.362 41 R HA 0.604 4.947 4.340 0.005 0.000 0.227 41 R C 0.745 177.082 176.300 0.061 0.000 0.905 41 R CA -0.095 56.044 56.100 0.063 0.000 1.067 41 R CB -0.141 30.187 30.300 0.046 0.000 1.078 41 R HN 0.301 nan 8.270 nan 0.000 0.516 42 A N 1.730 124.579 122.820 0.049 0.000 2.511 42 A HA 0.284 4.607 4.320 0.005 0.000 0.242 42 A C 0.087 177.690 177.584 0.032 0.000 1.069 42 A CA 0.536 52.593 52.037 0.034 0.000 0.763 42 A CB 0.187 19.202 19.000 0.025 0.000 1.001 42 A HN 0.558 nan 8.150 nan 0.000 0.498 43 T N -0.077 114.475 114.554 -0.004 0.000 2.916 43 T HA 0.622 4.975 4.350 0.005 0.000 0.305 43 T C -0.889 173.777 174.700 -0.058 0.000 1.119 43 T CA -0.851 61.196 62.100 -0.088 0.000 1.008 43 T CB 1.514 70.308 68.868 -0.122 0.000 1.129 43 T HN 0.683 nan 8.240 nan 0.000 0.480 44 N N 0.674 119.323 118.700 -0.085 0.000 2.500 44 N HA 0.369 5.112 4.740 0.005 0.000 0.291 44 N C -1.792 173.727 175.510 0.016 0.000 1.092 44 N CA -0.701 52.345 53.050 -0.006 0.000 0.890 44 N CB 1.422 39.920 38.487 0.017 0.000 1.466 44 N HN 0.796 nan 8.380 nan 0.000 0.507 45 Y N 3.064 123.325 120.300 -0.065 0.000 2.319 45 Y HA 0.368 4.920 4.550 0.004 0.000 0.328 45 Y C -0.400 175.491 175.900 -0.016 0.000 1.133 45 Y CA -0.377 57.694 58.100 -0.049 0.000 1.265 45 Y CB 0.707 39.146 38.460 -0.034 0.000 1.218 45 Y HN 0.487 nan 8.280 nan 0.000 0.508 46 N N 5.765 124.064 118.700 -0.668 0.000 2.707 46 N HA 0.199 4.942 4.740 0.005 0.000 0.235 46 N C 0.334 175.354 175.510 -0.818 0.000 1.028 46 N CA 0.207 52.953 53.050 -0.505 0.000 0.906 46 N CB 1.678 40.007 38.487 -0.264 0.000 1.131 46 N HN 0.878 nan 8.380 nan 0.000 0.509 47 A N 1.849 124.280 122.820 -0.649 0.000 2.024 47 A HA -0.091 4.232 4.320 0.005 0.000 0.220 47 A C 2.083 179.553 177.584 -0.190 0.000 1.164 47 A CA 1.932 53.748 52.037 -0.369 0.000 0.643 47 A CB -0.587 18.393 19.000 -0.033 0.000 0.806 47 A HN 0.594 nan 8.150 nan 0.000 0.451 48 G N 0.417 109.119 108.800 -0.163 0.000 2.446 48 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 48 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 48 G C 1.082 175.932 174.900 -0.084 0.000 1.168 48 G CA 1.448 46.494 45.100 -0.090 0.000 0.771 48 G HN 0.712 nan 8.290 nan 0.000 0.551 49 D N -1.619 118.708 120.400 -0.121 0.000 2.513 49 D HA 0.060 4.703 4.640 0.005 0.000 0.222 49 D C 0.921 177.166 176.300 -0.090 0.000 1.210 49 D CA -0.459 53.489 54.000 -0.087 0.000 0.825 49 D CB -0.216 40.541 40.800 -0.071 0.000 1.037 49 D HN 0.289 nan 8.370 nan 0.000 0.506 50 R N -0.002 120.415 120.500 -0.139 0.000 3.770 50 R HA -0.141 4.202 4.340 0.005 0.000 0.305 50 R C -0.117 176.206 176.300 0.038 0.000 1.184 50 R CA 1.006 57.099 56.100 -0.012 0.000 0.823 50 R CB -2.819 27.532 30.300 0.084 0.000 1.285 50 R HN 0.503 nan 8.270 nan 0.000 0.499 51 S N -1.078 114.573 115.700 -0.082 0.000 2.718 51 S HA 0.748 5.221 4.470 0.005 0.000 0.300 51 S C 0.063 174.680 174.600 0.030 0.000 1.117 51 S CA -0.581 57.624 58.200 0.009 0.000 1.002 51 S CB 2.863 66.041 63.200 -0.036 0.000 1.092 51 S HN 0.097 nan 8.310 nan 0.000 0.542 52 T N 1.542 116.161 114.554 0.108 0.000 2.893 52 T HA 0.486 4.839 4.350 0.005 0.000 0.293 52 T C -1.699 172.946 174.700 -0.091 0.000 1.027 52 T CA -0.725 61.361 62.100 -0.023 0.000 0.988 52 T CB 1.382 70.177 68.868 -0.122 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.803 122.115 120.400 -0.147 0.000 2.198 53 D HA 0.361 5.004 4.640 0.005 0.000 0.245 53 D C -0.889 175.322 176.300 -0.148 0.000 1.079 53 D CA 0.018 54.026 54.000 0.013 0.000 0.854 53 D CB 1.090 41.942 40.800 0.087 0.000 1.148 53 D HN 0.438 nan 8.370 nan 0.000 0.456 54 Y N 0.406 120.812 120.300 0.176 0.000 2.376 54 Y HA 0.491 5.044 4.550 0.006 0.000 0.340 54 Y C 1.190 177.170 175.900 0.133 0.000 0.965 54 Y CA -0.343 57.842 58.100 0.142 0.000 1.078 54 Y CB 2.115 40.655 38.460 0.134 0.000 1.193 54 Y HN 0.651 nan 8.280 nan 0.000 0.452 55 G N 2.042 110.984 108.800 0.237 0.000 2.642 55 G HA2 -0.310 3.653 3.960 0.005 0.000 0.231 55 G HA3 -0.310 3.653 3.960 0.005 0.000 0.231 55 G C 0.639 175.559 174.900 0.033 0.000 1.338 55 G CA 0.004 45.182 45.100 0.130 0.000 0.883 55 G HN 0.841 nan 8.290 nan 0.000 0.570 56 I N -0.428 120.076 120.570 -0.110 0.000 2.361 56 I HA 0.048 4.221 4.170 0.005 0.000 0.251 56 I C 2.022 177.910 176.117 -0.382 0.000 1.133 56 I CA 1.742 62.858 61.300 -0.308 0.000 1.413 56 I CB -0.145 37.548 38.000 -0.512 0.000 1.073 56 I HN 0.400 nan 8.210 nan 0.000 0.424 57 F N 0.159 120.130 119.950 0.035 0.000 2.695 57 F HA 0.194 4.724 4.527 0.005 0.000 0.303 57 F C 0.596 176.509 175.800 0.189 0.000 1.091 57 F CA -0.478 57.518 58.000 -0.006 0.000 1.300 57 F CB 0.272 39.258 39.000 -0.024 0.000 1.071 57 F HN -0.046 nan 8.300 nan 0.000 0.578 58 Q N 1.375 121.365 119.800 0.317 0.000 2.443 58 Q HA -0.201 4.141 4.340 0.005 0.000 0.337 58 Q C -0.283 175.992 176.000 0.459 0.000 1.401 58 Q CA 0.652 56.652 55.803 0.329 0.000 0.943 58 Q CB -1.839 27.061 28.738 0.271 0.000 1.177 58 Q HN 0.524 nan 8.270 nan 0.000 0.394 59 I N 1.042 121.896 120.570 0.473 0.000 2.529 59 I HA 0.070 4.243 4.170 0.005 0.000 0.284 59 I C 1.290 177.684 176.117 0.460 0.000 1.082 59 I CA -0.014 61.551 61.300 0.442 0.000 1.406 59 I CB 0.599 38.816 38.000 0.362 0.000 1.405 59 I HN 0.164 nan 8.210 nan 0.000 0.548 60 N N 3.634 122.629 118.700 0.492 0.000 2.529 60 N HA 0.017 4.760 4.740 0.005 0.000 0.278 60 N C 0.979 176.739 175.510 0.418 0.000 1.146 60 N CA -0.090 53.226 53.050 0.444 0.000 0.980 60 N CB 1.345 40.068 38.487 0.392 0.000 1.124 60 N HN 0.704 nan 8.380 nan 0.000 0.458 61 S N 3.258 119.146 115.700 0.314 0.000 2.481 61 S HA -0.097 4.376 4.470 0.005 0.000 0.231 61 S C 1.743 176.331 174.600 -0.019 0.000 0.996 61 S CA 0.373 58.695 58.200 0.203 0.000 0.942 61 S CB -0.008 63.368 63.200 0.293 0.000 0.768 61 S HN 0.704 nan 8.310 nan 0.000 0.520 62 R N 0.164 120.557 120.500 -0.179 0.000 2.092 62 R HA -0.048 4.295 4.340 0.005 0.000 0.231 62 R C 1.113 176.977 176.300 -0.727 0.000 1.119 62 R CA 1.708 57.475 56.100 -0.555 0.000 0.970 62 R CB -0.165 29.559 30.300 -0.961 0.000 0.864 62 R HN 0.652 nan 8.270 nan 0.000 0.440 63 Y N -3.839 116.265 120.300 -0.327 0.000 2.512 63 Y HA 0.187 4.740 4.550 0.004 0.000 0.268 63 Y C 1.153 176.553 175.900 -0.833 0.000 1.102 63 Y CA -0.603 57.065 58.100 -0.720 0.000 1.261 63 Y CB 0.045 37.795 38.460 -1.182 0.000 1.250 63 Y HN 0.009 nan 8.280 nan 0.000 0.506 64 W N 0.033 121.402 121.300 0.114 0.000 2.699 64 W HA 0.293 4.956 4.660 0.004 0.000 0.265 64 W C 0.501 177.019 176.519 -0.002 0.000 1.210 64 W CA -0.065 57.309 57.345 0.049 0.000 1.414 64 W CB 0.204 29.713 29.460 0.081 0.000 1.043 64 W HN -0.010 nan 8.180 nan 0.000 0.599 65 c N -0.380 118.328 118.600 0.181 0.000 3.080 65 c HA 0.681 5.254 4.570 0.005 0.000 0.307 65 c C -0.554 173.531 174.090 -0.009 0.000 1.311 65 c CA -1.331 55.033 56.329 0.059 0.000 1.533 65 c CB 0.963 43.486 42.510 0.021 0.000 1.970 65 c HN 0.173 nan 8.230 nan 0.000 0.467 66 N N 0.894 119.570 118.700 -0.040 0.000 2.419 66 N HA 0.485 5.228 4.740 0.005 0.000 0.277 66 N C -0.002 175.472 175.510 -0.059 0.000 1.006 66 N CA -0.085 52.941 53.050 -0.040 0.000 0.923 66 N CB 1.065 39.536 38.487 -0.027 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 1.954 122.340 120.400 -0.023 0.000 2.503 67 D HA 0.192 4.835 4.640 0.005 0.000 0.218 67 D C 1.146 177.461 176.300 0.026 0.000 1.183 67 D CA 0.219 54.218 54.000 -0.003 0.000 0.827 67 D CB -0.401 40.447 40.800 0.079 0.000 1.034 67 D HN 0.692 nan 8.370 nan 0.000 0.510 68 G N 2.094 110.902 108.800 0.013 0.000 2.270 68 G HA2 -0.429 3.534 3.960 0.005 0.000 0.268 68 G HA3 -0.429 3.534 3.960 0.005 0.000 0.268 68 G C 0.874 175.787 174.900 0.022 0.000 0.982 68 G CA 1.044 46.152 45.100 0.013 0.000 0.628 68 G HN 0.638 nan 8.290 nan 0.000 0.544 69 K N -0.401 120.024 120.400 0.041 0.000 2.478 69 K HA 0.433 4.756 4.320 0.005 0.000 0.205 69 K C -0.109 176.527 176.600 0.061 0.000 1.033 69 K CA 0.162 56.477 56.287 0.048 0.000 1.091 69 K CB 0.548 33.080 32.500 0.054 0.000 0.844 69 K HN 0.156 nan 8.250 nan 0.000 0.507 70 T N 3.588 118.169 114.554 0.043 0.000 2.756 70 T HA 0.307 4.660 4.350 0.005 0.000 0.290 70 T C -2.659 172.032 174.700 -0.015 0.000 0.985 70 T CA -1.684 60.431 62.100 0.025 0.000 0.955 70 T CB 1.405 70.280 68.868 0.012 0.000 0.930 70 T HN 0.024 nan 8.240 nan 0.000 0.451 71 P HA 0.197 nan 4.420 nan 0.000 0.262 71 P C 1.072 178.337 177.300 -0.058 0.000 1.182 71 P CA 0.506 63.589 63.100 -0.028 0.000 0.761 71 P CB 0.200 31.888 31.700 -0.019 0.000 0.795 72 G N 2.192 110.961 108.800 -0.052 0.000 2.296 72 G HA2 -0.175 3.788 3.960 0.005 0.000 0.282 72 G HA3 -0.175 3.788 3.960 0.005 0.000 0.282 72 G C 0.535 175.372 174.900 -0.106 0.000 1.014 72 G CA 0.179 45.239 45.100 -0.066 0.000 0.812 72 G HN 0.855 nan 8.290 nan 0.000 0.508 73 A N -1.334 121.416 122.820 -0.117 0.000 2.313 73 A HA 0.868 5.191 4.320 0.005 0.000 0.261 73 A C 0.840 178.338 177.584 -0.144 0.000 1.090 73 A CA 0.313 52.247 52.037 -0.172 0.000 0.807 73 A CB 1.047 19.958 19.000 -0.148 0.000 1.055 73 A HN 1.838 nan 8.150 nan 0.000 0.492 74 V N -1.445 118.357 119.914 -0.186 0.000 3.181 74 V HA 0.783 4.906 4.120 0.005 0.000 0.314 74 V C -0.359 175.630 176.094 -0.175 0.000 1.173 74 V CA -0.808 61.397 62.300 -0.159 0.000 1.052 74 V CB 2.030 33.759 31.823 -0.157 0.000 1.123 74 V HN 0.837 nan 8.190 nan 0.000 0.454 75 N N -0.090 118.490 118.700 -0.199 0.000 2.752 75 N HA 0.519 5.262 4.740 0.005 0.000 0.260 75 N C 0.535 175.805 175.510 -0.399 0.000 1.562 75 N CA 0.233 53.156 53.050 -0.211 0.000 0.788 75 N CB 0.974 39.366 38.487 -0.157 0.000 1.192 75 N HN 1.022 nan 8.380 nan 0.000 0.503 76 A N 0.102 122.758 122.820 -0.273 0.000 1.978 76 A HA -0.126 4.197 4.320 0.005 0.000 0.220 76 A C 1.869 179.431 177.584 -0.036 0.000 1.170 76 A CA 1.375 53.298 52.037 -0.189 0.000 0.636 76 A CB -0.536 18.397 19.000 -0.113 0.000 0.810 76 A HN 0.645 nan 8.150 nan 0.000 0.448 77 c N -2.008 116.659 118.600 0.113 0.000 2.562 77 c HA 0.224 4.797 4.570 0.005 0.000 0.266 77 c C 0.660 174.839 174.090 0.149 0.000 1.382 77 c CA 0.087 56.519 56.329 0.172 0.000 1.742 77 c CB -1.981 40.651 42.510 0.204 0.000 1.812 77 c HN 0.790 nan 8.230 nan 0.000 0.559 78 H N -0.681 118.445 119.070 0.093 0.000 2.677 78 H HA -0.140 4.419 4.556 0.005 0.000 0.321 78 H C -0.458 174.896 175.328 0.043 0.000 1.171 78 H CA 0.478 56.559 56.048 0.054 0.000 1.139 78 H CB -1.579 28.209 29.762 0.044 0.000 1.515 78 H HN 0.476 nan 8.280 nan 0.000 0.423 79 L N -0.263 121.013 121.223 0.088 0.000 2.393 79 L HA 0.444 4.787 4.340 0.005 0.000 0.260 79 L C 0.285 177.161 176.870 0.010 0.000 1.002 79 L CA -0.957 53.917 54.840 0.055 0.000 0.818 79 L CB 2.170 44.263 42.059 0.055 0.000 1.369 79 L HN 0.248 nan 8.230 nan 0.000 0.412 80 S N -0.250 115.444 115.700 -0.011 0.000 2.565 80 S HA 0.076 4.549 4.470 0.005 0.000 0.276 80 S C 1.107 175.637 174.600 -0.116 0.000 1.326 80 S CA -0.656 57.512 58.200 -0.053 0.000 1.045 80 S CB 1.038 64.214 63.200 -0.040 0.000 0.918 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.513 121.968 118.600 -0.241 0.000 2.409 81 c HA -0.033 4.540 4.570 0.005 0.000 0.284 81 c C 3.036 176.889 174.090 -0.395 0.000 1.354 81 c CA 1.052 57.074 56.329 -0.511 0.000 1.787 81 c CB -1.977 39.801 42.510 -1.219 0.000 1.900 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.041 116.615 115.700 -0.210 0.000 2.383 82 S HA -0.155 4.318 4.470 0.005 0.000 0.229 82 S C 2.040 176.618 174.600 -0.036 0.000 1.030 82 S CA 1.537 59.688 58.200 -0.082 0.000 1.002 82 S CB -0.265 62.912 63.200 -0.040 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.952 123.750 122.820 -0.038 0.000 2.070 83 A HA 0.111 4.434 4.320 0.005 0.000 0.220 83 A C 1.886 179.481 177.584 0.019 0.000 1.159 83 A CA 1.073 53.109 52.037 -0.002 0.000 0.656 83 A CB -0.545 18.459 19.000 0.005 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.902 120.330 121.223 0.015 0.000 2.612 84 L HA 0.180 4.523 4.340 0.005 0.000 0.230 84 L C 0.926 177.859 176.870 0.105 0.000 1.140 84 L CA 0.071 54.956 54.840 0.074 0.000 0.896 84 L CB -0.063 42.068 42.059 0.120 0.000 1.065 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 L N -0.910 120.362 121.223 0.082 0.000 2.959 85 L HA 0.213 4.556 4.340 0.005 0.000 0.259 85 L C 0.525 177.433 176.870 0.063 0.000 1.185 85 L CA -0.123 54.776 54.840 0.098 0.000 0.998 85 L CB 0.317 42.451 42.059 0.125 0.000 1.337 85 L HN 0.280 nan 8.230 nan 0.000 0.555 86 Q N 0.029 119.859 119.800 0.049 0.000 2.368 86 Q HA 0.034 4.377 4.340 0.005 0.000 0.237 86 Q C 0.128 176.154 176.000 0.044 0.000 0.987 86 Q CA -0.424 55.401 55.803 0.037 0.000 0.896 86 Q CB 1.366 30.122 28.738 0.030 0.000 1.241 86 Q HN 0.004 nan 8.270 nan 0.000 0.485 87 D N 0.328 120.742 120.400 0.023 0.000 2.149 87 D HA -0.105 4.538 4.640 0.005 0.000 0.201 87 D C 0.208 176.542 176.300 0.055 0.000 0.972 87 D CA 0.928 54.933 54.000 0.007 0.000 0.835 87 D CB 0.079 40.850 40.800 -0.048 0.000 0.966 87 D HN 0.357 nan 8.370 nan 0.000 0.476 88 N N 1.268 119.995 118.700 0.046 0.000 2.411 88 N HA 0.003 4.746 4.740 0.005 0.000 0.259 88 N C 0.914 176.466 175.510 0.070 0.000 1.103 88 N CA -0.079 53.009 53.050 0.064 0.000 0.954 88 N CB 0.677 39.182 38.487 0.031 0.000 1.085 88 N HN 0.159 nan 8.380 nan 0.000 0.485 89 I N 1.462 122.087 120.570 0.092 0.000 3.735 89 I HA 0.152 4.325 4.170 0.005 0.000 0.310 89 I C 1.569 177.686 176.117 -0.000 0.000 1.270 89 I CA -0.199 61.117 61.300 0.027 0.000 1.207 89 I CB -0.053 37.913 38.000 -0.056 0.000 1.013 89 I HN 0.329 nan 8.210 nan 0.000 0.452 90 A N 2.148 124.970 122.820 0.003 0.000 1.873 90 A HA -0.244 4.078 4.320 0.005 0.000 0.218 90 A C 1.963 179.537 177.584 -0.016 0.000 1.193 90 A CA 2.389 54.416 52.037 -0.018 0.000 0.629 90 A CB -0.673 18.320 19.000 -0.011 0.000 0.826 90 A HN 0.511 nan 8.150 nan 0.000 0.447 91 D N -0.179 120.225 120.400 0.006 0.000 2.117 91 D HA -0.039 4.604 4.640 0.005 0.000 0.197 91 D C 2.247 178.566 176.300 0.033 0.000 0.987 91 D CA 1.491 55.501 54.000 0.017 0.000 0.829 91 D CB -0.473 40.343 40.800 0.026 0.000 0.961 91 D HN 0.443 nan 8.370 nan 0.000 0.460 92 A N 0.706 123.559 122.820 0.055 0.000 1.933 92 A HA -0.125 4.198 4.320 0.005 0.000 0.218 92 A C 2.544 180.214 177.584 0.143 0.000 1.175 92 A CA 1.038 53.150 52.037 0.125 0.000 0.628 92 A CB -0.672 18.394 19.000 0.110 0.000 0.814 92 A HN 0.138 nan 8.150 nan 0.000 0.444 93 V N -0.267 119.676 119.914 0.049 0.000 2.307 93 V HA -0.225 3.898 4.120 0.005 0.000 0.245 93 V C 3.069 179.036 176.094 -0.212 0.000 1.045 93 V CA 1.876 64.111 62.300 -0.109 0.000 1.024 93 V CB -1.107 30.617 31.823 -0.164 0.000 0.651 93 V HN 0.614 nan 8.190 nan 0.000 0.449 94 A N -1.286 121.457 122.820 -0.129 0.000 1.940 94 A HA -0.308 4.015 4.320 0.005 0.000 0.219 94 A C 2.403 179.935 177.584 -0.086 0.000 1.176 94 A CA 2.247 54.213 52.037 -0.119 0.000 0.631 94 A CB -1.163 17.808 19.000 -0.049 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.446 95 c N -1.020 117.560 118.600 -0.033 0.000 2.466 95 c HA 0.222 4.795 4.570 0.005 0.000 0.278 95 c C 3.176 177.208 174.090 -0.095 0.000 1.288 95 c CA 0.956 57.281 56.329 -0.006 0.000 1.722 95 c CB -1.275 41.276 42.510 0.069 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.402 123.156 122.820 -0.110 0.000 1.933 96 A HA -0.180 4.143 4.320 0.005 0.000 0.218 96 A C 2.195 179.717 177.584 -0.104 0.000 1.175 96 A CA 1.807 53.764 52.037 -0.133 0.000 0.628 96 A CB -0.547 18.099 19.000 -0.589 0.000 0.814 96 A HN 0.762 nan 8.150 nan 0.000 0.444 97 K N -0.907 119.333 120.400 -0.267 0.000 2.057 97 K HA -0.160 4.163 4.320 0.005 0.000 0.206 97 K C 2.311 178.922 176.600 0.017 0.000 1.050 97 K CA 1.441 57.571 56.287 -0.262 0.000 0.935 97 K CB -0.143 31.927 32.500 -0.717 0.000 0.715 97 K HN 0.349 nan 8.250 nan 0.000 0.439 98 R N 1.539 122.019 120.500 -0.033 0.000 2.081 98 R HA -0.114 4.229 4.340 0.005 0.000 0.235 98 R C 1.871 178.142 176.300 -0.048 0.000 1.131 98 R CA 1.452 57.576 56.100 0.040 0.000 0.960 98 R CB -0.874 29.481 30.300 0.092 0.000 0.856 98 R HN -0.032 nan 8.270 nan 0.000 0.436 99 V N 0.762 120.463 119.914 -0.354 0.000 2.252 99 V HA -0.261 3.862 4.120 0.005 0.000 0.249 99 V C 2.299 178.231 176.094 -0.270 0.000 1.056 99 V CA 2.025 63.871 62.300 -0.756 0.000 1.022 99 V CB -0.818 30.353 31.823 -1.086 0.000 0.641 99 V HN 0.480 nan 8.190 nan 0.000 0.445 100 V N -1.355 118.535 119.914 -0.038 0.000 3.444 100 V HA -0.052 4.071 4.120 0.005 0.000 0.271 100 V C 2.154 178.289 176.094 0.068 0.000 1.188 100 V CA 1.367 63.695 62.300 0.047 0.000 1.168 100 V CB -1.085 30.843 31.823 0.174 0.000 0.810 100 V HN 0.427 nan 8.190 nan 0.000 0.500 101 R N 0.229 120.789 120.500 0.100 0.000 2.236 101 R HA 0.075 4.418 4.340 0.005 0.000 0.208 101 R C 0.398 176.730 176.300 0.054 0.000 1.036 101 R CA 0.498 56.651 56.100 0.089 0.000 1.001 101 R CB -0.121 30.255 30.300 0.125 0.000 0.896 101 R HN 0.539 nan 8.270 nan 0.000 0.464 102 D N 0.053 120.486 120.400 0.055 0.000 2.358 102 D HA 0.029 4.672 4.640 0.005 0.000 0.244 102 D C -1.241 175.058 176.300 -0.001 0.000 1.163 102 D CA -1.772 52.257 54.000 0.048 0.000 0.945 102 D CB 0.554 41.413 40.800 0.100 0.000 1.152 102 D HN -0.133 nan 8.370 nan 0.000 0.451 103 P HA -0.223 nan 4.420 nan 0.000 0.216 103 P C 0.929 178.202 177.300 -0.044 0.000 1.157 103 P CA 1.539 64.624 63.100 -0.025 0.000 0.880 103 P CB 0.274 31.961 31.700 -0.022 0.000 0.791 104 Q N -0.725 119.043 119.800 -0.054 0.000 2.226 104 Q HA 0.013 4.356 4.340 0.005 0.000 0.204 104 Q C 1.539 177.472 176.000 -0.113 0.000 0.975 104 Q CA 0.933 56.692 55.803 -0.074 0.000 0.866 104 Q CB -0.543 28.145 28.738 -0.083 0.000 0.915 104 Q HN 0.334 nan 8.270 nan 0.000 0.440 105 G N 1.182 109.911 108.800 -0.117 0.000 2.550 105 G HA2 -0.374 3.589 3.960 0.005 0.000 0.277 105 G HA3 -0.374 3.589 3.960 0.005 0.000 0.277 105 G C 0.489 175.256 174.900 -0.221 0.000 1.190 105 G CA 0.132 45.139 45.100 -0.155 0.000 0.971 105 G HN 0.336 nan 8.290 nan 0.000 0.559 106 I N 1.697 122.024 120.570 -0.405 0.000 2.700 106 I HA 0.014 4.187 4.170 0.005 0.000 0.261 106 I C 2.590 178.424 176.117 -0.471 0.000 1.219 106 I CA 1.794 62.727 61.300 -0.613 0.000 1.463 106 I CB -0.234 36.967 38.000 -1.331 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.452 107 R N 0.091 120.388 120.500 -0.339 0.000 2.328 107 R HA 0.026 4.369 4.340 0.005 0.000 0.207 107 R C 2.258 178.569 176.300 0.018 0.000 1.056 107 R CA 0.735 56.818 56.100 -0.029 0.000 1.016 107 R CB -0.386 29.924 30.300 0.017 0.000 0.872 107 R HN 0.438 nan 8.270 nan 0.000 0.471 108 A N 0.812 123.564 122.820 -0.112 0.000 1.948 108 A HA -0.149 4.174 4.320 0.005 0.000 0.220 108 A C 0.383 177.832 177.584 -0.226 0.000 1.177 108 A CA 0.786 52.657 52.037 -0.277 0.000 0.636 108 A CB -0.248 18.367 19.000 -0.642 0.000 0.815 108 A HN 0.302 nan 8.150 nan 0.000 0.449 109 W N -0.054 121.257 121.300 0.019 0.000 2.332 109 W HA 0.381 5.044 4.660 0.004 0.000 0.306 109 W C 0.709 177.319 176.519 0.152 0.000 1.149 109 W CA -0.774 56.630 57.345 0.099 0.000 1.271 109 W CB 1.079 30.613 29.460 0.123 0.000 1.243 109 W HN -0.014 nan 8.180 nan 0.000 0.459 110 V N 3.791 123.883 119.914 0.297 0.000 2.490 110 V HA -0.316 3.807 4.120 0.005 0.000 0.250 110 V C 2.295 178.515 176.094 0.210 0.000 1.061 110 V CA 2.444 64.871 62.300 0.213 0.000 1.064 110 V CB -0.976 30.927 31.823 0.133 0.000 0.670 110 V HN 0.736 nan 8.190 nan 0.000 0.461 111 A N -0.829 122.145 122.820 0.256 0.000 1.940 111 A HA -0.292 4.031 4.320 0.005 0.000 0.219 111 A C 1.948 179.622 177.584 0.151 0.000 1.176 111 A CA 1.975 54.120 52.037 0.179 0.000 0.631 111 A CB -0.873 18.267 19.000 0.233 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 W N 0.579 121.935 121.300 0.094 0.000 2.358 112 W HA -0.170 4.493 4.660 0.005 0.000 0.303 112 W C 2.296 178.813 176.519 -0.005 0.000 1.208 112 W CA 1.931 59.293 57.345 0.029 0.000 1.274 112 W CB -0.131 29.355 29.460 0.043 0.000 1.138 112 W HN 0.250 nan 8.180 nan 0.000 0.515 113 R N 0.156 120.776 120.500 0.199 0.000 2.081 113 R HA -0.185 4.158 4.340 0.005 0.000 0.235 113 R C 1.980 178.169 176.300 -0.186 0.000 1.131 113 R CA 1.969 58.063 56.100 -0.010 0.000 0.960 113 R CB -0.656 29.730 30.300 0.144 0.000 0.856 113 R HN 0.196 nan 8.270 nan 0.000 0.436 114 N N 0.082 118.699 118.700 -0.137 0.000 2.171 114 N HA -0.099 4.644 4.740 0.005 0.000 0.184 114 N C 1.292 176.605 175.510 -0.329 0.000 1.021 114 N CA 1.185 54.117 53.050 -0.196 0.000 0.854 114 N CB 0.032 38.424 38.487 -0.157 0.000 0.994 114 N HN 0.207 nan 8.380 nan 0.000 0.426 115 R N -0.900 119.344 120.500 -0.427 0.000 2.404 115 R HA 0.348 4.691 4.340 0.005 0.000 0.237 115 R C 1.038 177.066 176.300 -0.452 0.000 0.907 115 R CA 0.136 55.880 56.100 -0.593 0.000 1.063 115 R CB -0.233 29.338 30.300 -1.216 0.000 1.134 115 R HN 0.251 nan 8.270 nan 0.000 0.529 116 c N 0.131 118.386 118.600 -0.574 0.000 2.878 116 c HA 0.196 4.769 4.570 0.005 0.000 0.490 116 c C 1.208 174.785 174.090 -0.855 0.000 1.339 116 c CA -0.404 55.533 56.329 -0.653 0.000 2.353 116 c CB 0.138 42.141 42.510 -0.846 0.000 3.174 116 c HN 0.404 nan 8.230 nan 0.000 0.569 117 Q N 2.212 121.238 119.800 -1.291 0.000 2.286 117 Q HA 0.026 4.369 4.340 0.005 0.000 0.290 117 Q C -0.090 175.652 176.000 -0.430 0.000 1.049 117 Q CA 0.882 56.060 55.803 -1.042 0.000 0.923 117 Q CB -0.108 28.104 28.738 -0.878 0.000 1.183 117 Q HN 0.677 nan 8.270 nan 0.000 0.383 118 N N 1.891 120.448 118.700 -0.239 0.000 2.725 118 N HA -0.224 4.519 4.740 0.005 0.000 0.249 118 N C -1.035 174.407 175.510 -0.114 0.000 1.103 118 N CA 0.443 53.419 53.050 -0.123 0.000 0.707 118 N CB -0.350 38.077 38.487 -0.101 0.000 1.043 118 N HN 0.544 nan 8.380 nan 0.000 0.553 119 R N 0.315 120.741 120.500 -0.124 0.000 2.919 119 R HA 0.280 4.623 4.340 0.005 0.000 0.260 119 R C -0.668 175.623 176.300 -0.014 0.000 1.067 119 R CA -0.796 55.259 56.100 -0.075 0.000 1.003 119 R CB 0.817 31.063 30.300 -0.091 0.000 1.192 119 R HN -0.012 nan 8.270 nan 0.000 0.488 120 D N 2.167 122.570 120.400 0.006 0.000 2.374 120 D HA 0.066 4.709 4.640 0.005 0.000 0.240 120 D C 0.865 177.207 176.300 0.069 0.000 1.229 120 D CA -0.107 53.908 54.000 0.025 0.000 0.895 120 D CB 0.952 41.753 40.800 0.001 0.000 1.046 120 D HN 0.370 nan 8.370 nan 0.000 0.498 121 V N 2.003 121.996 119.914 0.132 0.000 3.647 121 V HA 0.179 4.302 4.120 0.005 0.000 0.279 121 V C 1.925 178.163 176.094 0.239 0.000 1.314 121 V CA -0.012 62.467 62.300 0.298 0.000 1.125 121 V CB -0.414 31.620 31.823 0.353 0.000 0.907 121 V HN 0.269 nan 8.190 nan 0.000 0.434 122 R N 2.038 122.601 120.500 0.105 0.000 2.105 122 R HA -0.216 4.127 4.340 0.005 0.000 0.239 122 R C 2.410 178.729 176.300 0.032 0.000 1.135 122 R CA 2.162 58.306 56.100 0.074 0.000 0.967 122 R CB -0.528 29.796 30.300 0.039 0.000 0.861 122 R HN 0.868 nan 8.270 nan 0.000 0.442 123 Q N -0.241 119.516 119.800 -0.072 0.000 2.248 123 Q HA -0.222 4.121 4.340 0.005 0.000 0.208 123 Q C 1.038 176.931 176.000 -0.177 0.000 0.984 123 Q CA 1.666 57.364 55.803 -0.175 0.000 0.875 123 Q CB -0.431 28.124 28.738 -0.306 0.000 0.910 123 Q HN 0.449 nan 8.270 nan 0.000 0.433 124 Y N 0.965 121.315 120.300 0.084 0.000 2.439 124 Y HA -0.028 4.525 4.550 0.004 0.000 0.292 124 Y C 2.159 178.099 175.900 0.066 0.000 1.130 124 Y CA 0.986 59.144 58.100 0.097 0.000 1.254 124 Y CB 0.384 38.925 38.460 0.137 0.000 1.000 124 Y HN 0.220 nan 8.280 nan 0.000 0.554 125 V N -3.688 116.329 119.914 0.172 0.000 3.528 125 V HA 0.205 4.328 4.120 0.005 0.000 0.294 125 V C 0.332 176.463 176.094 0.062 0.000 1.404 125 V CA -0.402 61.964 62.300 0.109 0.000 1.065 125 V CB -0.210 31.680 31.823 0.111 0.000 0.904 125 V HN -0.057 nan 8.190 nan 0.000 0.435 126 Q N 1.616 121.443 119.800 0.046 0.000 2.300 126 Q HA 0.489 4.832 4.340 0.005 0.000 0.280 126 Q C 1.194 177.206 176.000 0.020 0.000 1.033 126 Q CA 1.123 56.941 55.803 0.025 0.000 0.903 126 Q CB 0.716 29.458 28.738 0.008 0.000 1.195 126 Q HN 1.088 nan 8.270 nan 0.000 0.386 127 A N 1.797 124.627 122.820 0.017 0.000 3.172 127 A HA -0.236 4.087 4.320 0.005 0.000 0.263 127 A C 1.070 178.663 177.584 0.014 0.000 1.215 127 A CA 1.038 53.083 52.037 0.013 0.000 1.065 127 A CB -2.179 16.827 19.000 0.010 0.000 1.148 127 A HN 0.763 nan 8.150 nan 0.000 0.904 128 c N -0.577 118.034 118.600 0.018 0.000 2.696 128 c HA 0.489 5.062 4.570 0.005 0.000 0.264 128 c C 2.215 176.314 174.090 0.014 0.000 1.288 128 c CA 0.584 56.922 56.329 0.014 0.000 1.717 128 c CB -1.017 41.502 42.510 0.015 0.000 1.893 128 c HN 2.374 nan 8.230 nan 0.000 0.577 129 G N 1.422 110.232 108.800 0.016 0.000 2.198 129 G HA2 -0.175 3.788 3.960 0.005 0.000 0.260 129 G HA3 -0.175 3.788 3.960 0.005 0.000 0.260 129 G C 0.077 174.988 174.900 0.018 0.000 1.025 129 G CA 0.656 45.765 45.100 0.015 0.000 0.769 129 G HN 0.884 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556