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 1vs5_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 6.293 126.189 119.914 -0.031 0.000 2.557 2 V HA 0.682 4.802 4.120 0.000 0.000 0.301 2 V C -0.159 175.901 176.094 -0.057 0.000 1.026 2 V CA 1.690 63.948 62.300 -0.070 0.000 1.137 2 V CB 0.016 31.789 31.823 -0.083 0.000 0.917 2 V HN 1.150 nan 8.190 nan 0.000 0.484 3 T N 4.111 118.619 114.554 -0.077 0.000 2.816 3 T HA 0.693 5.043 4.350 0.000 0.000 0.299 3 T C -0.907 173.750 174.700 -0.072 0.000 1.230 3 T CA -0.776 61.291 62.100 -0.054 0.000 1.007 3 T CB 1.618 70.465 68.868 -0.034 0.000 1.289 3 T HN 0.551 nan 8.240 nan 0.000 0.508 4 I N 1.447 121.988 120.570 -0.049 0.000 2.621 4 I HA 0.512 4.682 4.170 0.000 0.000 0.276 4 I C 0.096 176.184 176.117 -0.049 0.000 1.118 4 I CA -0.784 60.486 61.300 -0.051 0.000 1.159 4 I CB 0.393 38.378 38.000 -0.024 0.000 1.357 4 I HN 0.542 nan 8.210 nan 0.000 0.513 5 R N 3.751 124.223 120.500 -0.047 0.000 2.740 5 R HA 0.858 5.198 4.340 0.000 0.000 0.223 5 R C -0.725 175.555 176.300 -0.034 0.000 1.362 5 R CA -0.993 55.081 56.100 -0.042 0.000 1.069 5 R CB -0.011 30.275 30.300 -0.023 0.000 1.739 5 R HN 0.150 nan 8.270 nan 0.000 0.533 6 L N -0.206 121.014 121.223 -0.005 0.000 2.331 6 L HA 0.749 5.089 4.340 0.000 0.000 0.275 6 L C -0.467 176.478 176.870 0.125 0.000 1.022 6 L CA -0.593 54.287 54.840 0.067 0.000 0.812 6 L CB 1.884 43.996 42.059 0.088 0.000 1.257 6 L HN 0.861 nan 8.230 nan 0.000 0.435 7 A N 2.051 124.935 122.820 0.106 0.000 2.335 7 A HA 0.624 4.944 4.320 0.000 0.000 0.304 7 A C -0.386 177.260 177.584 0.104 0.000 1.118 7 A CA -0.690 51.392 52.037 0.075 0.000 0.757 7 A CB 0.683 19.622 19.000 -0.102 0.000 1.188 7 A HN 0.676 nan 8.150 nan 0.000 0.460 8 R N 2.081 122.680 120.500 0.165 0.000 2.291 8 R HA 0.268 4.608 4.340 0.000 0.000 0.333 8 R C -0.667 175.790 176.300 0.262 0.000 1.082 8 R CA 0.105 56.192 56.100 -0.022 0.000 0.948 8 R CB 0.004 30.216 30.300 -0.148 0.000 1.009 8 R HN 0.830 nan 8.270 nan 0.000 0.460 9 H N 2.020 121.047 119.070 -0.072 0.000 2.674 9 H HA 0.275 4.831 4.556 0.000 0.000 0.274 9 H C 0.709 175.998 175.328 -0.065 0.000 1.121 9 H CA 0.074 56.089 56.048 -0.056 0.000 1.132 9 H CB 1.145 30.875 29.762 -0.053 0.000 1.606 9 H HN 0.735 nan 8.280 nan 0.000 0.558 10 G N -0.135 108.700 108.800 0.058 0.000 2.537 10 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 10 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 10 G C -0.005 174.887 174.900 -0.014 0.000 1.310 10 G CA -0.052 45.071 45.100 0.038 0.000 1.027 10 G HN 0.380 nan 8.290 nan 0.000 0.505 11 A N -0.626 122.189 122.820 -0.009 0.000 2.259 11 A HA 0.545 4.865 4.320 0.000 0.000 0.278 11 A C 0.761 178.333 177.584 -0.019 0.000 1.107 11 A CA -0.455 51.570 52.037 -0.018 0.000 0.828 11 A CB 0.378 19.370 19.000 -0.013 0.000 1.111 11 A HN 0.603 nan 8.150 nan 0.000 0.498 12 K N 0.202 120.592 120.400 -0.017 0.000 2.448 12 K HA 0.041 4.361 4.320 0.000 0.000 0.278 12 K C -0.089 176.507 176.600 -0.006 0.000 1.009 12 K CA 0.626 56.906 56.287 -0.012 0.000 0.995 12 K CB 0.078 32.573 32.500 -0.009 0.000 0.917 12 K HN 0.681 nan 8.250 nan 0.000 0.481 13 K N 1.573 121.973 120.400 -0.001 0.000 3.495 13 K HA -0.231 4.089 4.320 0.000 0.000 0.315 13 K C -0.458 176.144 176.600 0.004 0.000 1.301 13 K CA 1.629 57.919 56.287 0.006 0.000 0.985 13 K CB -0.662 31.842 32.500 0.006 0.000 1.244 13 K HN 0.681 nan 8.250 nan 0.000 0.433 14 R N -0.137 120.361 120.500 -0.004 0.000 2.655 14 R HA 0.178 4.518 4.340 0.000 0.000 0.261 14 R C -2.756 173.538 176.300 -0.010 0.000 1.624 14 R CA -1.380 54.719 56.100 -0.001 0.000 1.655 14 R CB 1.254 31.559 30.300 0.008 0.000 1.356 14 R HN 0.013 nan 8.270 nan 0.000 0.684 15 P HA 0.076 nan 4.420 nan 0.000 0.274 15 P C -0.692 176.547 177.300 -0.102 0.000 1.246 15 P CA -0.163 62.834 63.100 -0.172 0.000 0.795 15 P CB 0.777 32.237 31.700 -0.400 0.000 1.006 16 F N 1.429 121.209 119.950 -0.283 0.000 2.794 16 F HA 0.312 4.839 4.527 0.000 0.000 0.353 16 F C -0.745 174.999 175.800 -0.095 0.000 1.371 16 F CA -0.988 56.935 58.000 -0.128 0.000 1.173 16 F CB -0.145 38.801 39.000 -0.089 0.000 1.693 16 F HN 0.086 nan 8.300 nan 0.000 0.606 17 Y N 1.800 122.194 120.300 0.156 0.000 2.881 17 Y HA 0.058 4.608 4.550 0.000 0.000 0.335 17 Y C 0.865 176.880 175.900 0.192 0.000 1.263 17 Y CA 0.566 58.768 58.100 0.170 0.000 1.572 17 Y CB 0.321 38.913 38.460 0.221 0.000 1.237 17 Y HN 0.444 nan 8.280 nan 0.000 0.568 18 Q N 3.570 123.450 119.800 0.133 0.000 2.506 18 Q HA 0.391 4.731 4.340 0.000 0.000 0.242 18 Q C -1.188 174.787 176.000 -0.042 0.000 1.060 18 Q CA -0.599 55.219 55.803 0.025 0.000 0.826 18 Q CB 0.339 28.868 28.738 -0.350 0.000 1.169 18 Q HN 0.585 nan 8.270 nan 0.000 0.521 19 V N 1.971 121.922 119.914 0.063 0.000 2.814 19 V HA 0.247 4.367 4.120 0.000 0.000 0.307 19 V C 0.344 176.400 176.094 -0.063 0.000 1.089 19 V CA -0.170 62.128 62.300 -0.004 0.000 1.212 19 V CB 0.483 32.307 31.823 0.002 0.000 0.912 19 V HN 0.516 nan 8.190 nan 0.000 0.497 20 V N 3.730 123.588 119.914 -0.093 0.000 3.242 20 V HA 0.539 4.659 4.120 0.000 0.000 0.298 20 V C -0.873 175.168 176.094 -0.088 0.000 1.352 20 V CA -0.569 61.661 62.300 -0.117 0.000 1.052 20 V CB 2.815 34.449 31.823 -0.315 0.000 1.101 20 V HN 0.745 nan 8.190 nan 0.000 0.446 21 V N 4.113 123.969 119.914 -0.097 0.000 2.304 21 V HA 0.904 5.024 4.120 0.000 0.000 0.269 21 V C 0.478 176.460 176.094 -0.187 0.000 1.036 21 V CA 0.490 62.650 62.300 -0.233 0.000 0.840 21 V CB 0.092 31.564 31.823 -0.584 0.000 1.036 21 V HN 1.210 nan 8.190 nan 0.000 0.466 22 A N 3.546 126.299 122.820 -0.112 0.000 2.470 22 A HA 0.746 5.066 4.320 0.000 0.000 0.271 22 A C -0.807 176.732 177.584 -0.075 0.000 1.269 22 A CA -0.618 51.396 52.037 -0.038 0.000 0.828 22 A CB 1.254 20.304 19.000 0.084 0.000 1.374 22 A HN 0.617 nan 8.150 nan 0.000 0.454 23 D N -0.193 120.187 120.400 -0.033 0.000 2.177 23 D HA 0.261 4.901 4.640 0.000 0.000 0.247 23 D C 1.271 177.564 176.300 -0.012 0.000 1.063 23 D CA 0.478 54.459 54.000 -0.032 0.000 0.867 23 D CB 1.957 42.744 40.800 -0.023 0.000 1.168 23 D HN 0.377 nan 8.370 nan 0.000 0.445 24 S N 3.610 119.302 115.700 -0.015 0.000 2.380 24 S HA -0.250 4.220 4.470 0.000 0.000 0.229 24 S C 1.551 176.153 174.600 0.003 0.000 1.043 24 S CA 1.457 59.654 58.200 -0.006 0.000 1.038 24 S CB 0.052 63.249 63.200 -0.006 0.000 0.872 24 S HN 0.497 nan 8.310 nan 0.000 0.456 25 R N 1.645 122.147 120.500 0.003 0.000 2.307 25 R HA 0.307 4.647 4.340 0.000 0.000 0.199 25 R C 0.748 177.057 176.300 0.015 0.000 1.000 25 R CA -0.014 56.091 56.100 0.008 0.000 1.023 25 R CB -0.705 29.598 30.300 0.005 0.000 0.908 25 R HN 0.551 nan 8.270 nan 0.000 0.473 26 N N 0.273 118.985 118.700 0.020 0.000 2.381 26 N HA 0.149 4.889 4.740 0.000 0.000 0.241 26 N C 0.159 175.696 175.510 0.045 0.000 1.279 26 N CA 0.026 53.097 53.050 0.036 0.000 0.896 26 N CB 0.549 39.068 38.487 0.054 0.000 1.118 26 N HN 0.199 nan 8.380 nan 0.000 0.438 27 A N 1.551 124.404 122.820 0.055 0.000 2.275 27 A HA -0.039 4.281 4.320 0.000 0.000 0.276 27 A C 1.447 179.072 177.584 0.068 0.000 1.232 27 A CA 0.207 52.278 52.037 0.056 0.000 0.814 27 A CB 0.075 19.109 19.000 0.057 0.000 1.145 27 A HN 0.930 nan 8.150 nan 0.000 0.508 28 R N -0.163 120.376 120.500 0.066 0.000 2.091 28 R HA -0.145 4.195 4.340 0.000 0.000 0.238 28 R C 0.202 176.563 176.300 0.102 0.000 1.136 28 R CA 1.849 57.994 56.100 0.074 0.000 0.959 28 R CB -0.533 29.807 30.300 0.066 0.000 0.856 28 R HN 0.889 nan 8.270 nan 0.000 0.437 29 N N -2.047 116.728 118.700 0.126 0.000 2.971 29 N HA 0.091 4.831 4.740 0.000 0.000 0.193 29 N C -0.188 175.458 175.510 0.226 0.000 1.259 29 N CA -0.111 53.051 53.050 0.186 0.000 1.656 29 N CB 0.779 39.445 38.487 0.298 0.000 1.566 29 N HN 0.214 nan 8.380 nan 0.000 0.631 30 G N 0.085 109.026 108.800 0.235 0.000 2.801 30 G HA2 0.138 4.099 3.960 0.000 0.000 0.213 30 G HA3 0.138 4.099 3.960 0.000 0.000 0.213 30 G C 0.258 175.311 174.900 0.256 0.000 1.052 30 G CA 0.072 45.312 45.100 0.233 0.000 0.868 30 G HN 0.134 nan 8.290 nan 0.000 0.589 31 R N 0.124 120.794 120.500 0.284 0.000 2.575 31 R HA 0.637 4.977 4.340 0.000 0.000 0.293 31 R C -1.797 174.677 176.300 0.290 0.000 0.983 31 R CA -0.712 55.461 56.100 0.122 0.000 0.887 31 R CB 1.542 31.866 30.300 0.040 0.000 1.184 31 R HN 0.205 nan 8.270 nan 0.000 0.445 32 F N 0.892 120.834 119.950 -0.014 0.000 2.744 32 F HA 0.346 4.874 4.527 0.000 0.000 0.311 32 F C -0.063 175.702 175.800 -0.058 0.000 1.144 32 F CA -1.096 56.875 58.000 -0.047 0.000 0.938 32 F CB 0.131 39.112 39.000 -0.031 0.000 1.292 32 F HN 0.202 nan 8.300 nan 0.000 0.444 33 I N 0.860 121.436 120.570 0.009 0.000 2.193 33 I HA 0.056 4.226 4.170 0.000 0.000 0.240 33 I C 0.200 176.366 176.117 0.082 0.000 1.084 33 I CA 1.585 62.849 61.300 -0.061 0.000 1.365 33 I CB -0.384 37.458 38.000 -0.263 0.000 1.064 33 I HN 0.766 nan 8.210 nan 0.000 0.410 34 E N -0.619 119.708 120.200 0.212 0.000 2.422 34 E HA 0.281 4.631 4.350 0.000 0.000 0.289 34 E C -0.367 176.407 176.600 0.291 0.000 0.985 34 E CA -0.830 55.759 56.400 0.315 0.000 0.812 34 E CB 0.706 30.586 29.700 0.299 0.000 1.226 34 E HN 0.095 nan 8.360 nan 0.000 0.419 35 R N 2.306 122.977 120.500 0.286 0.000 2.442 35 R HA 0.462 4.802 4.340 0.000 0.000 0.291 35 R C -1.137 175.235 176.300 0.119 0.000 1.069 35 R CA -0.362 55.795 56.100 0.096 0.000 1.022 35 R CB 0.917 31.256 30.300 0.065 0.000 0.976 35 R HN 0.478 nan 8.270 nan 0.000 0.443 36 V N 6.106 126.069 119.914 0.082 0.000 2.447 36 V HA 0.583 4.703 4.120 0.000 0.000 0.292 36 V C -0.101 176.038 176.094 0.075 0.000 1.021 36 V CA 0.662 63.024 62.300 0.103 0.000 0.850 36 V CB 0.877 32.777 31.823 0.128 0.000 1.005 36 V HN 1.168 nan 8.190 nan 0.000 0.426 37 G N 5.890 114.740 108.800 0.085 0.000 2.953 37 G HA2 -0.078 3.882 3.960 0.000 0.000 0.421 37 G HA3 -0.078 3.882 3.960 0.000 0.000 0.421 37 G C -0.917 174.064 174.900 0.136 0.000 1.531 37 G CA 0.362 45.477 45.100 0.025 0.000 0.971 37 G HN 2.190 nan 8.290 nan 0.000 0.558 38 F N -1.928 118.098 119.950 0.126 0.000 2.626 38 F HA 0.879 5.407 4.527 0.000 0.000 0.311 38 F C -0.924 174.982 175.800 0.178 0.000 1.088 38 F CA -2.249 55.861 58.000 0.183 0.000 0.949 38 F CB 1.456 40.652 39.000 0.327 0.000 1.322 38 F HN 0.750 nan 8.300 nan 0.000 0.461 39 F N 2.182 122.241 119.950 0.183 0.000 2.598 39 F HA 0.745 5.272 4.527 0.000 0.000 0.327 39 F C -1.404 174.304 175.800 -0.155 0.000 1.057 39 F CA -1.251 56.750 58.000 0.002 0.000 0.957 39 F CB 2.112 41.111 39.000 -0.001 0.000 1.278 39 F HN 0.798 nan 8.300 nan 0.000 0.484 40 N N 2.669 120.690 118.700 -1.131 0.000 2.600 40 N HA 0.432 5.173 4.740 0.000 0.000 0.272 40 N C -3.311 171.652 175.510 -0.911 0.000 1.095 40 N CA -1.370 51.124 53.050 -0.927 0.000 0.993 40 N CB 2.259 40.293 38.487 -0.756 0.000 1.603 40 N HN 0.149 nan 8.380 nan 0.000 0.526 41 P HA 0.474 nan 4.420 nan 0.000 0.284 41 P C -0.349 176.852 177.300 -0.165 0.000 1.432 41 P CA -0.381 62.531 63.100 -0.314 0.000 0.929 41 P CB 0.640 32.280 31.700 -0.100 0.000 1.158 42 I N 1.184 121.668 120.570 -0.144 0.000 4.529 42 I HA 0.862 5.033 4.170 0.000 0.000 0.192 42 I C 0.026 176.114 176.117 -0.049 0.000 0.763 42 I CA -1.211 60.041 61.300 -0.079 0.000 1.859 42 I CB 0.215 38.169 38.000 -0.076 0.000 1.124 42 I HN 0.251 nan 8.210 nan 0.000 0.372 43 A N -0.671 122.127 122.820 -0.035 0.000 2.522 43 A HA 0.544 4.864 4.320 0.000 0.000 0.291 43 A C -0.356 177.221 177.584 -0.013 0.000 1.039 43 A CA 0.286 52.311 52.037 -0.020 0.000 0.643 43 A CB 0.415 19.407 19.000 -0.012 0.000 1.310 43 A HN 0.798 nan 8.150 nan 0.000 0.436 44 S N 0.334 116.030 115.700 -0.007 0.000 3.783 44 S HA -0.146 4.325 4.470 0.000 0.000 0.360 44 S C 0.343 174.942 174.600 -0.001 0.000 1.006 44 S CA 1.789 59.987 58.200 -0.003 0.000 1.115 44 S CB -1.397 61.802 63.200 -0.002 0.000 0.893 44 S HN 1.988 nan 8.310 nan 0.000 0.475 45 E N 0.502 120.701 120.200 -0.002 0.000 2.103 45 E HA -0.291 4.059 4.350 0.000 0.000 0.186 45 E C 0.592 177.194 176.600 0.005 0.000 1.392 45 E CA 1.018 57.419 56.400 0.002 0.000 0.691 45 E CB -0.379 29.324 29.700 0.005 0.000 1.068 45 E HN 0.637 nan 8.360 nan 0.000 0.328 46 K N 2.541 122.942 120.400 0.001 0.000 3.245 46 K HA -0.021 4.299 4.320 0.000 0.000 0.285 46 K C 0.251 176.862 176.600 0.018 0.000 1.156 46 K CA 0.422 56.712 56.287 0.006 0.000 1.162 46 K CB -0.180 32.319 32.500 -0.001 0.000 1.365 46 K HN 0.334 nan 8.250 nan 0.000 0.316 47 E N -0.492 119.721 120.200 0.022 0.000 5.214 47 E HA -0.249 4.101 4.350 0.000 0.000 0.185 47 E C -0.461 176.167 176.600 0.046 0.000 1.449 47 E CA 0.692 57.113 56.400 0.034 0.000 2.396 47 E CB -0.898 28.826 29.700 0.041 0.000 2.017 47 E HN 0.585 nan 8.360 nan 0.000 0.486 48 E N 0.282 120.525 120.200 0.072 0.000 2.437 48 E HA 0.338 4.688 4.350 0.000 0.000 0.263 48 E C 0.966 177.645 176.600 0.132 0.000 1.030 48 E CA 1.437 57.898 56.400 0.101 0.000 0.934 48 E CB 0.373 30.164 29.700 0.151 0.000 0.943 48 E HN 0.601 nan 8.360 nan 0.000 0.444 49 G N 1.822 110.692 108.800 0.116 0.000 3.934 49 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 49 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 49 G C -0.524 174.402 174.900 0.044 0.000 1.126 49 G CA 0.022 45.179 45.100 0.095 0.000 0.877 49 G HN 0.467 nan 8.290 nan 0.000 0.556 50 T N 0.675 115.205 114.554 -0.039 0.000 3.041 50 T HA 0.691 5.042 4.350 0.000 0.000 0.321 50 T C -0.989 173.472 174.700 -0.398 0.000 1.184 50 T CA -0.580 61.435 62.100 -0.141 0.000 1.050 50 T CB 2.454 71.390 68.868 0.114 0.000 1.159 50 T HN 0.198 nan 8.240 nan 0.000 0.469 51 R N 1.863 122.005 120.500 -0.597 0.000 2.680 51 R HA 0.532 4.872 4.340 0.000 0.000 0.269 51 R C -0.833 175.302 176.300 -0.274 0.000 1.026 51 R CA -0.799 55.002 56.100 -0.499 0.000 0.889 51 R CB 1.594 31.424 30.300 -0.783 0.000 1.241 51 R HN 0.317 nan 8.270 nan 0.000 0.463 52 L N 0.463 121.598 121.223 -0.148 0.000 3.500 52 L HA 0.173 4.513 4.340 0.000 0.000 0.320 52 L C -0.516 176.341 176.870 -0.022 0.000 1.205 52 L CA 0.311 55.109 54.840 -0.070 0.000 1.117 52 L CB -0.324 41.698 42.059 -0.062 0.000 1.542 52 L HN 0.755 nan 8.230 nan 0.000 0.622 53 D N 0.659 121.042 120.400 -0.028 0.000 2.697 53 D HA -0.239 4.401 4.640 0.000 0.000 0.238 53 D C 1.527 177.837 176.300 0.016 0.000 1.152 53 D CA 0.454 54.457 54.000 0.006 0.000 0.666 53 D CB -1.006 39.815 40.800 0.035 0.000 1.037 53 D HN 0.045 nan 8.370 nan 0.000 0.423 54 L N 0.450 121.674 121.223 0.002 0.000 2.119 54 L HA -0.345 3.995 4.340 0.000 0.000 0.226 54 L C 1.754 178.637 176.870 0.020 0.000 1.093 54 L CA 2.576 57.421 54.840 0.008 0.000 0.806 54 L CB -0.480 41.576 42.059 -0.004 0.000 0.902 54 L HN 0.292 nan 8.230 nan 0.000 0.444 55 D N -1.326 119.083 120.400 0.015 0.000 2.103 55 D HA -0.236 4.404 4.640 0.000 0.000 0.190 55 D C 2.368 178.682 176.300 0.022 0.000 0.997 55 D CA 1.833 55.841 54.000 0.013 0.000 0.833 55 D CB -0.203 40.599 40.800 0.003 0.000 0.961 55 D HN 0.297 nan 8.370 nan 0.000 0.447 56 R N 0.129 120.649 120.500 0.033 0.000 2.120 56 R HA -0.103 4.237 4.340 0.000 0.000 0.234 56 R C 2.072 178.439 176.300 0.112 0.000 1.123 56 R CA 0.648 56.777 56.100 0.048 0.000 0.975 56 R CB -0.122 30.226 30.300 0.080 0.000 0.866 56 R HN 0.183 nan 8.270 nan 0.000 0.446 57 I N 0.929 121.572 120.570 0.121 0.000 2.208 57 I HA -0.266 3.904 4.170 0.000 0.000 0.245 57 I C 2.477 178.679 176.117 0.140 0.000 1.097 57 I CA 1.527 62.920 61.300 0.156 0.000 1.363 57 I CB -1.433 36.621 38.000 0.089 0.000 1.051 57 I HN 0.240 nan 8.210 nan 0.000 0.413 58 A N 0.038 122.907 122.820 0.082 0.000 1.903 58 A HA -0.337 3.984 4.320 0.000 0.000 0.219 58 A C 2.255 179.870 177.584 0.051 0.000 1.191 58 A CA 2.407 54.478 52.037 0.056 0.000 0.638 58 A CB -1.192 17.829 19.000 0.034 0.000 0.823 58 A HN 0.539 nan 8.150 nan 0.000 0.451 59 H N -1.756 117.259 119.070 -0.091 0.000 2.252 59 H HA -0.250 4.306 4.556 0.000 0.000 0.292 59 H C 1.906 177.130 175.328 -0.172 0.000 1.082 59 H CA 2.674 58.592 56.048 -0.218 0.000 1.229 59 H CB -0.487 29.017 29.762 -0.430 0.000 1.353 59 H HN 0.697 nan 8.280 nan 0.000 0.488 60 W N 0.071 121.402 121.300 0.052 0.000 2.353 60 W HA -0.205 4.455 4.660 0.000 0.000 0.319 60 W C 2.829 179.324 176.519 -0.040 0.000 1.207 60 W CA 1.689 59.028 57.345 -0.011 0.000 1.291 60 W CB -0.816 28.674 29.460 0.050 0.000 1.159 60 W HN 0.227 nan 8.180 nan 0.000 0.478 61 V N -1.063 118.988 119.914 0.230 0.000 2.453 61 V HA -0.138 3.982 4.120 0.000 0.000 0.252 61 V C 1.791 177.917 176.094 0.053 0.000 1.068 61 V CA 2.185 64.554 62.300 0.115 0.000 1.070 61 V CB -1.809 30.062 31.823 0.080 0.000 0.664 61 V HN 0.250 nan 8.190 nan 0.000 0.461 62 G N -1.260 107.549 108.800 0.014 0.000 2.813 62 G HA2 0.034 3.994 3.960 0.000 0.000 0.209 62 G HA3 0.034 3.994 3.960 0.000 0.000 0.209 62 G C 1.249 176.112 174.900 -0.063 0.000 1.150 62 G CA 0.308 45.391 45.100 -0.030 0.000 0.785 62 G HN 0.526 nan 8.290 nan 0.000 0.535 63 Q N -0.629 119.136 119.800 -0.058 0.000 2.198 63 Q HA 0.374 4.714 4.340 0.000 0.000 0.209 63 Q C 1.429 177.451 176.000 0.037 0.000 0.848 63 Q CA 0.421 56.187 55.803 -0.061 0.000 0.974 63 Q CB 0.768 29.410 28.738 -0.159 0.000 1.115 63 Q HN 0.409 nan 8.270 nan 0.000 0.494 64 G N -1.007 107.821 108.800 0.048 0.000 2.231 64 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 64 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 64 G C 0.266 175.204 174.900 0.063 0.000 0.996 64 G CA -0.249 44.881 45.100 0.051 0.000 0.645 64 G HN 0.520 nan 8.290 nan 0.000 0.498 65 A N 1.099 123.983 122.820 0.107 0.000 2.491 65 A HA 0.598 4.918 4.320 0.000 0.000 0.261 65 A C 0.704 178.317 177.584 0.049 0.000 1.101 65 A CA 1.370 53.458 52.037 0.085 0.000 0.772 65 A CB 0.150 19.246 19.000 0.160 0.000 1.043 65 A HN 0.624 nan 8.150 nan 0.000 0.501 66 T N 2.901 117.465 114.554 0.017 0.000 2.882 66 T HA 0.455 4.805 4.350 0.000 0.000 0.287 66 T C 0.118 174.814 174.700 -0.005 0.000 0.992 66 T CA 0.039 62.142 62.100 0.005 0.000 1.076 66 T CB 0.681 69.547 68.868 -0.003 0.000 0.961 66 T HN 0.578 nan 8.240 nan 0.000 0.490 67 I N 2.122 122.685 120.570 -0.011 0.000 2.377 67 I HA 0.482 4.652 4.170 0.000 0.000 0.293 67 I C 0.519 176.613 176.117 -0.039 0.000 0.987 67 I CA -0.434 60.851 61.300 -0.025 0.000 1.185 67 I CB 1.439 39.424 38.000 -0.025 0.000 1.341 67 I HN 0.581 nan 8.210 nan 0.000 0.455 68 S N 4.574 120.243 115.700 -0.051 0.000 2.596 68 S HA 0.056 4.526 4.470 0.000 0.000 0.260 68 S C 0.907 175.462 174.600 -0.075 0.000 1.336 68 S CA -0.184 57.981 58.200 -0.059 0.000 0.993 68 S CB 0.697 63.858 63.200 -0.065 0.000 0.923 68 S HN 0.755 nan 8.310 nan 0.000 0.567 69 D N 1.895 122.251 120.400 -0.073 0.000 2.078 69 D HA -0.117 4.523 4.640 0.000 0.000 0.193 69 D C 2.010 178.238 176.300 -0.119 0.000 0.990 69 D CA 1.168 55.119 54.000 -0.081 0.000 0.827 69 D CB -0.473 40.287 40.800 -0.067 0.000 0.975 69 D HN 0.458 nan 8.370 nan 0.000 0.451 70 R N 1.378 121.790 120.500 -0.145 0.000 2.097 70 R HA -0.134 4.206 4.340 0.000 0.000 0.236 70 R C 2.288 178.415 176.300 -0.289 0.000 1.135 70 R CA 1.438 57.405 56.100 -0.222 0.000 0.934 70 R CB -1.195 28.956 30.300 -0.249 0.000 0.846 70 R HN 0.170 nan 8.270 nan 0.000 0.431 71 V N 0.686 120.449 119.914 -0.251 0.000 2.469 71 V HA -0.187 3.933 4.120 0.000 0.000 0.251 71 V C 2.046 178.022 176.094 -0.197 0.000 1.064 71 V CA 2.309 64.459 62.300 -0.250 0.000 1.066 71 V CB -0.828 30.899 31.823 -0.159 0.000 0.667 71 V HN 0.501 nan 8.190 nan 0.000 0.461 72 A N 0.079 122.810 122.820 -0.147 0.000 1.877 72 A HA -0.064 4.256 4.320 0.000 0.000 0.216 72 A C 2.494 180.004 177.584 -0.123 0.000 1.186 72 A CA 2.297 54.269 52.037 -0.109 0.000 0.620 72 A CB -1.158 17.792 19.000 -0.082 0.000 0.822 72 A HN 0.943 nan 8.150 nan 0.000 0.443 73 A N -0.099 122.631 122.820 -0.150 0.000 1.933 73 A HA -0.042 4.278 4.320 0.000 0.000 0.218 73 A C 2.148 179.628 177.584 -0.173 0.000 1.175 73 A CA 1.470 53.421 52.037 -0.144 0.000 0.628 73 A CB -0.649 18.261 19.000 -0.151 0.000 0.814 73 A HN 0.505 nan 8.150 nan 0.000 0.444 74 L N -0.664 120.397 121.223 -0.269 0.000 1.989 74 L HA -0.231 4.109 4.340 0.000 0.000 0.211 74 L C 2.527 179.303 176.870 -0.156 0.000 1.071 74 L CA 1.732 56.394 54.840 -0.296 0.000 0.749 74 L CB -0.753 41.039 42.059 -0.445 0.000 0.890 74 L HN 0.361 nan 8.230 nan 0.000 0.431 75 I N -0.759 119.732 120.570 -0.131 0.000 2.286 75 I HA -0.200 3.970 4.170 0.000 0.000 0.245 75 I C 2.671 178.750 176.117 -0.064 0.000 1.104 75 I CA 0.869 62.120 61.300 -0.082 0.000 1.397 75 I CB -0.272 37.689 38.000 -0.065 0.000 1.072 75 I HN 0.211 nan 8.210 nan 0.000 0.417 76 K N 1.193 121.552 120.400 -0.068 0.000 1.984 76 K HA -0.139 4.181 4.320 0.000 0.000 0.209 76 K C 1.908 178.481 176.600 -0.045 0.000 1.046 76 K CA 1.513 57.769 56.287 -0.051 0.000 0.934 76 K CB -0.633 31.836 32.500 -0.053 0.000 0.717 76 K HN 0.388 nan 8.250 nan 0.000 0.438 77 E N 0.766 120.934 120.200 -0.052 0.000 2.097 77 E HA -0.132 4.218 4.350 0.000 0.000 0.196 77 E C 1.049 177.633 176.600 -0.026 0.000 1.000 77 E CA 0.490 56.868 56.400 -0.036 0.000 0.804 77 E CB -0.180 29.497 29.700 -0.037 0.000 0.740 77 E HN -0.036 nan 8.360 nan 0.000 0.454 78 V N 1.967 121.862 119.914 -0.032 0.000 3.185 78 V HA -0.040 4.080 4.120 0.000 0.000 0.305 78 V C -0.081 175.999 176.094 -0.023 0.000 1.090 78 V CA -0.255 62.032 62.300 -0.023 0.000 1.107 78 V CB 0.875 32.681 31.823 -0.028 0.000 1.061 78 V HN 0.168 nan 8.190 nan 0.000 0.480 79 N N 3.851 122.541 118.700 -0.017 0.000 2.429 79 N HA -0.029 4.712 4.740 0.000 0.000 0.298 79 N C 0.994 176.493 175.510 -0.018 0.000 1.256 79 N CA 0.570 53.611 53.050 -0.015 0.000 1.090 79 N CB -0.152 38.328 38.487 -0.011 0.000 1.477 79 N HN 0.639 nan 8.380 nan 0.000 0.491 80 K N 1.558 121.946 120.400 -0.020 0.000 2.148 80 K HA -0.086 4.234 4.320 0.000 0.000 0.204 80 K C 1.552 178.144 176.600 -0.014 0.000 1.050 80 K CA 0.885 57.160 56.287 -0.020 0.000 0.942 80 K CB 0.122 32.608 32.500 -0.022 0.000 0.724 80 K HN 0.462 nan 8.250 nan 0.000 0.446 81 A N 1.467 124.279 122.820 -0.012 0.000 1.904 81 A HA 0.089 4.409 4.320 0.000 0.000 0.207 81 A C 1.255 178.834 177.584 -0.008 0.000 1.231 81 A CA 1.449 53.480 52.037 -0.009 0.000 0.655 81 A CB -1.166 17.829 19.000 -0.008 0.000 0.875 81 A HN 0.460 nan 8.150 nan 0.000 0.478 82 A N 0.000 122.816 122.820 -0.007 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 82 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486