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 3pyv_1_W DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.700 174.700 0.001 0.000 0.000 10 T CA 0.000 62.100 62.100 0.001 0.000 0.000 10 T CB 0.000 68.868 68.868 0.001 0.000 0.000 11 K N 0.438 120.839 120.400 0.001 0.000 2.826 11 K HA 0.452 4.772 4.320 -0.000 0.000 0.206 11 K C -0.196 176.404 176.600 0.001 0.000 1.116 11 K CA -0.818 55.469 56.287 0.001 0.000 1.045 11 K CB 0.199 32.700 32.500 0.001 0.000 0.758 11 K HN 0.311 nan 8.250 nan 0.000 0.465 12 N N 1.159 119.860 118.700 0.001 0.000 2.761 12 N HA 0.189 4.929 4.740 -0.000 0.000 0.246 12 N C 0.333 175.844 175.510 0.001 0.000 1.512 12 N CA 0.435 53.486 53.050 0.001 0.000 0.949 12 N CB -0.520 37.968 38.487 0.001 0.000 1.818 12 N HN 0.219 nan 8.380 nan 0.000 0.380 13 G N 1.340 110.140 108.800 0.001 0.000 2.412 13 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 13 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 13 G C 0.060 174.961 174.900 0.001 0.000 0.965 13 G CA 1.014 46.115 45.100 0.001 0.000 1.134 13 G HN 0.553 nan 8.290 nan 0.000 0.511 14 R N -0.313 120.188 120.500 0.001 0.000 2.744 14 R HA 0.674 5.014 4.340 -0.000 0.000 0.279 14 R C -1.442 174.859 176.300 0.002 0.000 0.977 14 R CA -0.709 55.392 56.100 0.001 0.000 0.906 14 R CB 1.840 32.141 30.300 0.001 0.000 1.197 14 R HN 0.224 nan 8.270 nan 0.000 0.463 15 D N 0.032 120.433 120.400 0.002 0.000 2.807 15 D HA 0.159 4.799 4.640 -0.000 0.000 0.279 15 D C -1.794 174.507 176.300 0.002 0.000 1.247 15 D CA -0.144 53.858 54.000 0.002 0.000 0.749 15 D CB 1.909 42.711 40.800 0.002 0.000 1.264 15 D HN 0.485 nan 8.370 nan 0.000 0.421 16 S N 0.180 115.882 115.700 0.002 0.000 2.472 16 S HA 0.612 5.082 4.470 -0.000 0.000 0.303 16 S C -0.268 174.334 174.600 0.002 0.000 1.099 16 S CA -0.812 57.389 58.200 0.002 0.000 1.077 16 S CB 1.453 64.654 63.200 0.002 0.000 1.031 16 S HN 0.487 nan 8.310 nan 0.000 0.487 17 Q N 2.349 122.149 119.800 0.000 0.000 2.395 17 Q HA 0.533 4.873 4.340 -0.000 0.000 0.271 17 Q C 0.161 176.162 176.000 0.001 0.000 1.026 17 Q CA -0.401 55.402 55.803 0.000 0.000 0.900 17 Q CB 0.264 29.001 28.738 -0.002 0.000 1.266 17 Q HN 0.960 nan 8.270 nan 0.000 0.430 18 A N 2.754 125.575 122.820 0.002 0.000 2.540 18 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 18 A C 0.193 177.778 177.584 0.002 0.000 1.061 18 A CA -0.287 51.752 52.037 0.003 0.000 0.758 18 A CB 0.194 19.196 19.000 0.003 0.000 0.991 18 A HN 0.741 nan 8.150 nan 0.000 0.502 19 K N 1.302 121.705 120.400 0.004 0.000 2.358 19 K HA 0.120 4.440 4.320 -0.000 0.000 0.197 19 K C 0.257 176.858 176.600 0.002 0.000 1.025 19 K CA -0.092 56.197 56.287 0.003 0.000 1.104 19 K CB 0.155 32.660 32.500 0.007 0.000 0.855 19 K HN 0.779 nan 8.250 nan 0.000 0.531 20 R N 1.013 121.514 120.500 0.002 0.000 3.322 20 R HA -0.187 4.153 4.340 -0.000 0.000 0.253 20 R C -0.559 175.739 176.300 -0.003 0.000 0.987 20 R CA 0.294 56.393 56.100 -0.001 0.000 0.666 20 R CB -2.003 28.294 30.300 -0.006 0.000 1.072 20 R HN 0.102 nan 8.270 nan 0.000 0.447 21 L N -2.361 118.864 121.223 0.003 0.000 2.334 21 L HA 1.016 5.356 4.340 -0.000 0.000 0.270 21 L C 0.869 177.737 176.870 -0.004 0.000 1.018 21 L CA -0.157 54.683 54.840 0.000 0.000 0.811 21 L CB 1.886 43.953 42.059 0.014 0.000 1.271 21 L HN 0.137 nan 8.230 nan 0.000 0.443 22 G N -0.778 108.007 108.800 -0.024 0.000 2.369 22 G HA2 0.309 4.269 3.960 -0.000 0.000 0.293 22 G HA3 0.309 4.269 3.960 -0.000 0.000 0.293 22 G C -1.543 173.295 174.900 -0.104 0.000 1.301 22 G CA -0.508 44.567 45.100 -0.042 0.000 0.913 22 G HN 0.636 nan 8.290 nan 0.000 0.540 23 V N 1.950 121.795 119.914 -0.115 0.000 2.446 23 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 23 V C 1.194 177.116 176.094 -0.287 0.000 1.030 23 V CA 0.170 62.365 62.300 -0.174 0.000 1.033 23 V CB 1.057 32.899 31.823 0.031 0.000 0.993 23 V HN 0.689 nan 8.190 nan 0.000 0.477 24 K N 3.355 123.609 120.400 -0.243 0.000 2.128 24 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 24 K C 0.841 177.218 176.600 -0.372 0.000 1.050 24 K CA 0.768 56.898 56.287 -0.262 0.000 0.966 24 K CB 0.092 32.511 32.500 -0.135 0.000 0.759 24 K HN 0.378 nan 8.250 nan 0.000 0.454 25 R N 0.145 120.482 120.500 -0.272 0.000 2.532 25 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 25 R C -0.293 175.954 176.300 -0.088 0.000 0.968 25 R CA -0.623 55.353 56.100 -0.208 0.000 0.916 25 R CB 0.535 30.794 30.300 -0.069 0.000 1.124 25 R HN 0.061 nan 8.270 nan 0.000 0.463 26 Y N -0.002 120.401 120.300 0.171 0.000 2.519 26 Y HA 0.209 4.759 4.550 -0.000 0.000 0.324 26 Y C 0.988 177.077 175.900 0.316 0.000 1.214 26 Y CA -0.974 57.307 58.100 0.301 0.000 1.260 26 Y CB 1.128 39.681 38.460 0.156 0.000 1.311 26 Y HN 0.471 nan 8.280 nan 0.000 0.505 27 E N 0.874 121.486 120.200 0.687 0.000 2.498 27 E HA 0.212 4.562 4.350 -0.000 0.000 0.252 27 E C 0.319 177.053 176.600 0.223 0.000 1.025 27 E CA 0.899 57.536 56.400 0.395 0.000 0.938 27 E CB -0.204 29.779 29.700 0.473 0.000 0.947 27 E HN 0.837 nan 8.360 nan 0.000 0.478 28 G N 3.966 112.847 108.800 0.134 0.000 2.255 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 28 G C -0.344 174.611 174.900 0.091 0.000 1.083 28 G CA -0.031 45.126 45.100 0.096 0.000 0.826 28 G HN 0.552 nan 8.290 nan 0.000 0.493 29 Q N -0.619 119.230 119.800 0.081 0.000 2.340 29 Q HA 0.591 4.931 4.340 -0.000 0.000 0.268 29 Q C 0.559 176.578 176.000 0.033 0.000 1.031 29 Q CA -0.976 54.863 55.803 0.060 0.000 0.804 29 Q CB 2.823 31.600 28.738 0.065 0.000 1.286 29 Q HN 0.271 nan 8.270 nan 0.000 0.448 30 V N 2.122 122.051 119.914 0.026 0.000 2.999 30 V HA 0.292 4.412 4.120 -0.000 0.000 0.307 30 V C 0.187 176.288 176.094 0.012 0.000 1.084 30 V CA -0.175 62.135 62.300 0.017 0.000 1.155 30 V CB 0.812 32.645 31.823 0.016 0.000 0.975 30 V HN 0.611 nan 8.190 nan 0.000 0.490 31 V N 2.946 122.865 119.914 0.009 0.000 3.048 31 V HA 0.638 4.758 4.120 -0.000 0.000 0.303 31 V C -0.500 175.602 176.094 0.013 0.000 1.214 31 V CA -1.059 61.246 62.300 0.009 0.000 0.984 31 V CB 2.296 34.121 31.823 0.004 0.000 1.054 31 V HN 0.845 nan 8.190 nan 0.000 0.430 32 R N 2.570 123.080 120.500 0.017 0.000 2.541 32 R HA 0.791 5.130 4.340 -0.000 0.000 0.263 32 R C 0.472 176.794 176.300 0.036 0.000 1.112 32 R CA -0.003 56.110 56.100 0.022 0.000 1.170 32 R CB 1.336 31.647 30.300 0.018 0.000 1.167 32 R HN 1.174 nan 8.270 nan 0.000 0.582 33 A N -0.161 122.683 122.820 0.041 0.000 2.425 33 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 33 A C 1.208 178.849 177.584 0.095 0.000 1.077 33 A CA 0.688 52.766 52.037 0.067 0.000 0.781 33 A CB -0.310 18.726 19.000 0.060 0.000 1.020 33 A HN 0.858 nan 8.150 nan 0.000 0.494 34 G N 1.059 109.968 108.800 0.181 0.000 2.328 34 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 34 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 34 G C 0.366 175.354 174.900 0.147 0.000 1.014 34 G CA 0.391 45.608 45.100 0.195 0.000 0.620 34 G HN 0.978 nan 8.290 nan 0.000 0.530 35 N N 1.620 120.383 118.700 0.104 0.000 2.294 35 N HA 0.088 4.828 4.740 -0.000 0.000 0.263 35 N C 0.621 176.193 175.510 0.104 0.000 1.281 35 N CA 0.250 53.340 53.050 0.066 0.000 0.846 35 N CB 0.436 38.946 38.487 0.038 0.000 1.061 35 N HN 0.233 nan 8.380 nan 0.000 0.478 36 I N 3.562 124.167 120.570 0.058 0.000 2.618 36 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 36 I C 1.565 177.703 176.117 0.035 0.000 1.146 36 I CA 0.403 61.746 61.300 0.072 0.000 1.425 36 I CB 0.596 38.605 38.000 0.014 0.000 1.383 36 I HN 0.540 nan 8.210 nan 0.000 0.562 37 L N 6.164 127.416 121.223 0.048 0.000 2.286 37 L HA 0.242 4.582 4.340 -0.000 0.000 0.203 37 L C 0.276 177.116 176.870 -0.050 0.000 1.068 37 L CA 0.664 55.496 54.840 -0.013 0.000 0.811 37 L CB 0.310 42.354 42.059 -0.025 0.000 0.989 37 L HN 0.367 nan 8.230 nan 0.000 0.467 38 V N -0.001 119.891 119.914 -0.037 0.000 2.924 38 V HA 0.335 4.455 4.120 -0.000 0.000 0.300 38 V C -1.105 174.970 176.094 -0.033 0.000 1.227 38 V CA -0.666 61.577 62.300 -0.096 0.000 0.954 38 V CB 2.786 34.474 31.823 -0.224 0.000 1.055 38 V HN 0.127 nan 8.190 nan 0.000 0.429 39 R N 3.833 124.309 120.500 -0.039 0.000 2.445 39 R HA 0.773 5.113 4.340 -0.000 0.000 0.308 39 R C -0.942 175.371 176.300 0.021 0.000 0.961 39 R CA -0.625 55.481 56.100 0.011 0.000 0.862 39 R CB 2.122 32.422 30.300 0.000 0.000 1.144 39 R HN 0.851 nan 8.270 nan 0.000 0.447 40 Q N 1.177 121.027 119.800 0.083 0.000 2.435 40 Q HA 0.349 4.689 4.340 -0.000 0.000 0.282 40 Q C -0.210 175.897 176.000 0.178 0.000 1.020 40 Q CA -1.061 54.804 55.803 0.104 0.000 0.820 40 Q CB 1.763 30.555 28.738 0.090 0.000 1.436 40 Q HN 0.408 nan 8.270 nan 0.000 0.395 41 R N 0.421 121.004 120.500 0.139 0.000 2.148 41 R HA 0.121 4.461 4.340 -0.000 0.000 0.227 41 R C 0.732 177.184 176.300 0.253 0.000 1.103 41 R CA 1.466 57.661 56.100 0.159 0.000 0.983 41 R CB 0.013 30.369 30.300 0.093 0.000 0.874 41 R HN 0.740 nan 8.270 nan 0.000 0.451 42 G N -0.399 108.474 108.800 0.121 0.000 3.206 42 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.146 42 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.146 42 G C -0.571 173.797 174.900 -0.888 0.000 1.214 42 G CA -0.061 44.845 45.100 -0.323 0.000 1.297 42 G HN 0.110 nan 8.290 nan 0.000 0.659 43 T N -0.284 113.856 114.554 -0.690 0.000 3.213 43 T HA 0.355 4.705 4.350 -0.000 0.000 0.240 43 T C 1.232 175.818 174.700 -0.190 0.000 1.033 43 T CA -0.351 61.484 62.100 -0.441 0.000 1.087 43 T CB 0.514 69.131 68.868 -0.418 0.000 1.119 43 T HN 0.376 nan 8.240 nan 0.000 0.571 44 R N 0.091 120.560 120.500 -0.052 0.000 2.193 44 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 44 R C -0.225 176.136 176.300 0.101 0.000 1.110 44 R CA 1.006 57.142 56.100 0.059 0.000 0.988 44 R CB -0.091 30.329 30.300 0.199 0.000 0.871 44 R HN 0.396 nan 8.270 nan 0.000 0.458 45 F N -0.573 119.298 119.950 -0.132 0.000 2.664 45 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 45 F C 0.022 175.681 175.800 -0.235 0.000 1.090 45 F CA -1.069 56.849 58.000 -0.137 0.000 0.978 45 F CB 1.318 40.304 39.000 -0.023 0.000 1.378 45 F HN -0.406 nan 8.300 nan 0.000 0.495 46 K N 0.654 120.977 120.400 -0.128 0.000 2.482 46 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 46 K C -2.509 174.006 176.600 -0.141 0.000 0.969 46 K CA -1.722 54.375 56.287 -0.317 0.000 0.842 46 K CB 2.401 34.339 32.500 -0.936 0.000 1.359 46 K HN 0.118 nan 8.250 nan 0.000 0.441 47 P HA 0.002 nan 4.420 nan 0.000 0.206 47 P C 0.446 177.794 177.300 0.081 0.000 1.093 47 P CA 0.686 63.791 63.100 0.008 0.000 0.703 47 P CB 0.185 31.900 31.700 0.025 0.000 0.622 48 G N -1.574 107.335 108.800 0.182 0.000 2.545 48 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 48 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 48 G C -1.154 173.914 174.900 0.279 0.000 1.167 48 G CA -0.470 44.827 45.100 0.329 0.000 1.151 48 G HN 0.348 nan 8.290 nan 0.000 0.581 49 K N 2.118 122.832 120.400 0.523 0.000 2.273 49 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 49 K C 0.129 176.777 176.600 0.081 0.000 1.089 49 K CA 0.027 56.404 56.287 0.150 0.000 0.909 49 K CB 0.284 32.730 32.500 -0.089 0.000 1.123 49 K HN 0.534 nan 8.250 nan 0.000 0.473 50 N N 0.745 119.453 118.700 0.013 0.000 2.780 50 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 50 N C -1.410 174.053 175.510 -0.079 0.000 1.102 50 N CA 0.604 53.637 53.050 -0.028 0.000 0.697 50 N CB -0.982 37.496 38.487 -0.016 0.000 1.028 50 N HN 0.207 nan 8.380 nan 0.000 0.554 51 V N -0.253 119.593 119.914 -0.114 0.000 2.559 51 V HA 0.624 4.744 4.120 -0.000 0.000 0.289 51 V C 0.855 176.757 176.094 -0.320 0.000 1.036 51 V CA -0.426 61.742 62.300 -0.220 0.000 0.887 51 V CB 1.725 33.474 31.823 -0.123 0.000 1.022 51 V HN 0.325 nan 8.190 nan 0.000 0.442 52 G N 3.912 112.292 108.800 -0.699 0.000 2.522 52 G HA2 0.832 4.792 3.960 -0.000 0.000 0.304 52 G HA3 0.832 4.792 3.960 -0.000 0.000 0.304 52 G C -0.647 173.932 174.900 -0.534 0.000 1.210 52 G CA -0.579 44.117 45.100 -0.673 0.000 0.960 52 G HN 0.813 nan 8.290 nan 0.000 0.497 53 M N -0.315 119.270 119.600 -0.026 0.000 2.520 53 M HA 0.717 5.197 4.480 -0.000 0.000 0.283 53 M C -0.610 175.899 176.300 0.349 0.000 1.237 53 M CA -0.647 54.806 55.300 0.256 0.000 0.885 53 M CB 2.207 34.908 32.600 0.169 0.000 1.727 53 M HN 0.875 nan 8.290 nan 0.000 0.468 54 G N 1.253 110.242 108.800 0.315 0.000 2.730 54 G HA2 0.466 4.426 3.960 -0.000 0.000 0.289 54 G HA3 0.466 4.426 3.960 -0.000 0.000 0.289 54 G C -0.140 174.787 174.900 0.046 0.000 1.341 54 G CA -0.904 44.297 45.100 0.168 0.000 0.932 54 G HN 0.923 nan 8.290 nan 0.000 0.481 55 R N -0.187 120.297 120.500 -0.027 0.000 2.227 55 R HA -0.247 4.093 4.340 -0.000 0.000 0.259 55 R C 1.771 177.909 176.300 -0.269 0.000 1.139 55 R CA 2.394 58.423 56.100 -0.117 0.000 0.969 55 R CB -0.283 29.958 30.300 -0.098 0.000 0.903 55 R HN 0.717 nan 8.270 nan 0.000 0.452 56 D N -1.761 118.521 120.400 -0.196 0.000 2.349 56 D HA -0.079 4.561 4.640 -0.000 0.000 0.215 56 D C 0.221 176.389 176.300 -0.220 0.000 1.016 56 D CA 0.136 53.986 54.000 -0.249 0.000 0.870 56 D CB 0.039 40.786 40.800 -0.088 0.000 0.917 56 D HN 0.265 nan 8.370 nan 0.000 0.524 57 F N -0.954 119.021 119.950 0.043 0.000 2.103 57 F HA -0.178 4.349 4.527 -0.000 0.000 0.316 57 F C 0.133 175.972 175.800 0.066 0.000 0.596 57 F CA -0.101 57.930 58.000 0.052 0.000 1.984 57 F CB -2.679 36.345 39.000 0.040 0.000 2.577 57 F HN -0.168 nan 8.300 nan 0.000 0.266 58 T N 3.460 118.145 114.554 0.219 0.000 2.888 58 T HA 0.505 4.855 4.350 -0.000 0.000 0.301 58 T C 0.564 175.435 174.700 0.285 0.000 1.001 58 T CA 0.090 62.301 62.100 0.186 0.000 1.147 58 T CB 0.609 69.539 68.868 0.103 0.000 0.931 58 T HN 0.127 nan 8.240 nan 0.000 0.541 59 L N 5.131 126.483 121.223 0.216 0.000 2.322 59 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 59 L C -0.443 176.578 176.870 0.252 0.000 1.036 59 L CA -0.986 53.958 54.840 0.173 0.000 0.807 59 L CB 0.856 42.941 42.059 0.044 0.000 1.226 59 L HN 0.691 nan 8.230 nan 0.000 0.433 60 F N 0.390 120.339 119.950 -0.001 0.000 2.628 60 F HA 0.795 5.322 4.527 -0.000 0.000 0.309 60 F C -0.074 175.723 175.800 -0.006 0.000 1.108 60 F CA -1.273 56.720 58.000 -0.011 0.000 0.971 60 F CB 0.778 39.774 39.000 -0.006 0.000 1.279 60 F HN 0.540 nan 8.300 nan 0.000 0.441 61 A N 2.605 125.466 122.820 0.068 0.000 2.613 61 A HA 0.285 4.605 4.320 -0.000 0.000 0.230 61 A C 0.208 177.791 177.584 -0.002 0.000 1.051 61 A CA 0.201 52.239 52.037 0.001 0.000 0.754 61 A CB 0.137 19.163 19.000 0.044 0.000 0.979 61 A HN 1.048 nan 8.150 nan 0.000 0.510 62 L N 1.136 122.329 121.223 -0.050 0.000 2.920 62 L HA 0.251 4.591 4.340 -0.000 0.000 0.257 62 L C -0.728 176.148 176.870 0.009 0.000 1.150 62 L CA 0.163 54.985 54.840 -0.030 0.000 0.959 62 L CB 0.717 42.719 42.059 -0.095 0.000 1.321 62 L HN 0.713 nan 8.230 nan 0.000 0.555 63 V N -4.083 115.835 119.914 0.008 0.000 3.036 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 63 V C -1.517 174.584 176.094 0.012 0.000 1.407 63 V CA -1.559 60.748 62.300 0.013 0.000 0.983 63 V CB 1.226 33.052 31.823 0.005 0.000 1.128 63 V HN 0.090 nan 8.190 nan 0.000 0.439 64 D N 1.564 121.973 120.400 0.015 0.000 2.443 64 D HA 0.520 5.160 4.640 -0.000 0.000 0.234 64 D C 0.649 176.953 176.300 0.006 0.000 1.172 64 D CA 1.439 55.446 54.000 0.012 0.000 0.878 64 D CB 0.574 41.382 40.800 0.012 0.000 1.204 64 D HN 1.738 nan 8.370 nan 0.000 0.453 65 G N -1.384 107.420 108.800 0.005 0.000 2.369 65 G HA2 0.315 4.275 3.960 -0.000 0.000 0.307 65 G HA3 0.315 4.275 3.960 -0.000 0.000 0.307 65 G C -1.173 173.728 174.900 0.003 0.000 1.327 65 G CA -0.618 44.484 45.100 0.003 0.000 0.963 65 G HN 0.542 nan 8.290 nan 0.000 0.590 66 V N -0.350 119.567 119.914 0.004 0.000 2.834 66 V HA 0.541 4.661 4.120 -0.000 0.000 0.301 66 V C 0.902 176.991 176.094 -0.008 0.000 1.066 66 V CA -0.620 61.684 62.300 0.007 0.000 1.052 66 V CB 1.480 33.313 31.823 0.017 0.000 1.021 66 V HN 0.727 nan 8.190 nan 0.000 0.480 67 V N 3.780 123.682 119.914 -0.020 0.000 2.539 67 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 67 V C 0.058 176.095 176.094 -0.094 0.000 1.045 67 V CA -0.294 61.952 62.300 -0.090 0.000 0.945 67 V CB 1.519 33.263 31.823 -0.132 0.000 0.993 67 V HN 1.120 nan 8.190 nan 0.000 0.464 68 E N 3.170 123.278 120.200 -0.153 0.000 2.408 68 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 68 E C -1.893 174.565 176.600 -0.237 0.000 0.935 68 E CA -0.818 55.521 56.400 -0.103 0.000 0.775 68 E CB 2.095 31.833 29.700 0.063 0.000 1.277 68 E HN 0.338 nan 8.360 nan 0.000 0.455 69 F N 0.947 120.986 119.950 0.148 0.000 2.444 69 F HA 0.308 4.835 4.527 -0.000 0.000 0.342 69 F C 0.131 176.009 175.800 0.129 0.000 1.121 69 F CA -0.627 57.460 58.000 0.145 0.000 0.997 69 F CB 2.277 41.381 39.000 0.173 0.000 1.130 69 F HN 0.453 nan 8.300 nan 0.000 0.454 70 Q N 2.723 122.699 119.800 0.294 0.000 2.316 70 Q HA 0.279 4.619 4.340 -0.000 0.000 0.264 70 Q C -1.572 174.544 176.000 0.192 0.000 0.987 70 Q CA -0.854 55.094 55.803 0.241 0.000 0.852 70 Q CB 1.592 30.509 28.738 0.299 0.000 1.287 70 Q HN 0.576 nan 8.270 nan 0.000 0.448 71 D N 2.156 122.631 120.400 0.124 0.000 2.177 71 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 71 D C -0.461 175.889 176.300 0.085 0.000 1.063 71 D CA -0.201 53.841 54.000 0.070 0.000 0.867 71 D CB 0.801 41.614 40.800 0.022 0.000 1.168 71 D HN 0.550 nan 8.370 nan 0.000 0.445 72 R N 2.696 123.252 120.500 0.094 0.000 2.599 72 R HA 0.299 4.639 4.340 -0.000 0.000 0.451 72 R C 1.061 177.399 176.300 0.063 0.000 0.988 72 R CA -0.113 56.039 56.100 0.088 0.000 1.085 72 R CB 0.665 31.046 30.300 0.136 0.000 1.452 72 R HN 0.718 nan 8.270 nan 0.000 0.596 73 G N 2.556 111.373 108.800 0.030 0.000 2.660 73 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.338 73 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.338 73 G C 1.088 175.998 174.900 0.017 0.000 1.336 73 G CA 0.851 45.957 45.100 0.010 0.000 0.990 73 G HN 0.311 nan 8.290 nan 0.000 0.537 74 R N -0.405 120.103 120.500 0.013 0.000 2.311 74 R HA -0.247 4.093 4.340 -0.000 0.000 0.255 74 R C 2.618 178.939 176.300 0.034 0.000 1.101 74 R CA 2.401 58.510 56.100 0.016 0.000 0.948 74 R CB -1.585 28.725 30.300 0.016 0.000 0.943 74 R HN 0.661 nan 8.270 nan 0.000 0.448 75 L N -0.583 120.684 121.223 0.072 0.000 2.313 75 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 75 L C 1.374 178.340 176.870 0.160 0.000 1.119 75 L CA 0.715 55.641 54.840 0.143 0.000 0.809 75 L CB -0.514 41.663 42.059 0.195 0.000 0.933 75 L HN 0.524 nan 8.230 nan 0.000 0.449 76 G N 0.381 109.230 108.800 0.082 0.000 2.592 76 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.684 76 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.684 76 G C -0.784 174.083 174.900 -0.056 0.000 1.291 76 G CA -0.920 44.142 45.100 -0.063 0.000 0.891 76 G HN 0.190 nan 8.290 nan 0.000 0.544 77 R N -0.436 119.904 120.500 -0.266 0.000 2.368 77 R HA 0.645 4.985 4.340 -0.000 0.000 0.302 77 R C -0.876 175.233 176.300 -0.319 0.000 1.002 77 R CA -0.479 55.490 56.100 -0.219 0.000 0.929 77 R CB 0.970 30.995 30.300 -0.459 0.000 1.073 77 R HN 0.472 nan 8.270 nan 0.000 0.464 78 Y N 0.282 120.549 120.300 -0.055 0.000 2.549 78 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 78 Y C -0.074 175.710 175.900 -0.193 0.000 1.053 78 Y CA -1.042 56.987 58.100 -0.119 0.000 1.105 78 Y CB 1.867 40.236 38.460 -0.152 0.000 1.258 78 Y HN 0.164 nan 8.280 nan 0.000 0.478 79 V N 2.239 122.007 119.914 -0.243 0.000 2.709 79 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 79 V C -0.716 175.033 176.094 -0.574 0.000 1.062 79 V CA -0.929 61.129 62.300 -0.404 0.000 0.901 79 V CB 1.708 33.405 31.823 -0.209 0.000 1.003 79 V HN 0.820 nan 8.190 nan 0.000 0.425 80 H N 1.860 120.853 119.070 -0.129 0.000 2.946 80 H HA 0.680 5.236 4.556 -0.000 0.000 0.365 80 H C -1.339 173.916 175.328 -0.121 0.000 1.197 80 H CA -0.810 55.182 56.048 -0.093 0.000 1.131 80 H CB 2.420 32.152 29.762 -0.050 0.000 1.849 80 H HN 0.405 nan 8.280 nan 0.000 0.555 81 V N 2.301 122.246 119.914 0.052 0.000 2.370 81 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 81 V C 0.634 176.737 176.094 0.015 0.000 1.029 81 V CA -0.857 61.449 62.300 0.009 0.000 0.870 81 V CB 0.813 32.631 31.823 -0.009 0.000 0.984 81 V HN 0.657 nan 8.190 nan 0.000 0.451 82 R N 5.525 126.028 120.500 0.005 0.000 2.308 82 R HA 0.389 4.729 4.340 -0.000 0.000 0.325 82 R C -2.648 173.647 176.300 -0.008 0.000 1.161 82 R CA -1.457 54.637 56.100 -0.011 0.000 1.022 82 R CB 0.275 30.568 30.300 -0.012 0.000 1.091 82 R HN 0.398 nan 8.270 nan 0.000 0.497 83 P HA 0.078 nan 4.420 nan 0.000 0.270 83 P C -0.655 176.641 177.300 -0.006 0.000 1.223 83 P CA -0.189 62.907 63.100 -0.007 0.000 0.785 83 P CB 0.766 32.461 31.700 -0.008 0.000 0.923 84 L N -2.629 118.593 121.223 -0.002 0.000 2.765 84 L HA 0.869 5.209 4.340 -0.000 0.000 0.254 84 L C -1.405 175.466 176.870 0.001 0.000 0.939 84 L CA -0.898 53.941 54.840 -0.001 0.000 0.949 84 L CB 0.971 43.029 42.059 -0.001 0.000 1.521 84 L HN 0.609 nan 8.230 nan 0.000 0.434 85 A N 0.000 122.821 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.038 52.037 0.002 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486