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 2wv6_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EVXXXXXXXX XXXPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 P HA 0.238 nan 4.420 nan 0.000 0.266 2 P C 0.078 177.381 177.300 0.004 0.000 1.193 2 P CA 0.200 63.301 63.100 0.001 0.000 0.770 2 P CB 0.391 32.094 31.700 0.005 0.000 0.836 3 Q N 0.763 120.565 119.800 0.003 0.000 2.246 3 Q HA 0.125 4.465 4.340 0.000 0.000 0.222 3 Q C -0.017 175.985 176.000 0.003 0.000 0.851 3 Q CA 0.011 55.815 55.803 0.003 0.000 0.945 3 Q CB 0.271 29.010 28.738 0.001 0.000 1.122 3 Q HN 0.605 nan 8.270 nan 0.000 0.508 4 N N -1.284 117.419 118.700 0.004 0.000 3.020 4 N HA 0.142 4.882 4.740 0.000 0.000 0.248 4 N C -0.015 175.497 175.510 0.003 0.000 1.480 4 N CA -0.734 52.317 53.050 0.001 0.000 0.874 4 N CB 0.236 38.721 38.487 -0.003 0.000 1.433 4 N HN -0.072 nan 8.380 nan 0.000 0.530 5 I N -0.306 120.261 120.570 -0.004 0.000 2.264 5 I HA -0.261 3.910 4.170 0.000 0.000 0.248 5 I C 1.089 177.202 176.117 -0.007 0.000 1.111 5 I CA 1.729 63.024 61.300 -0.010 0.000 1.382 5 I CB -0.126 37.856 38.000 -0.030 0.000 1.060 5 I HN 0.699 nan 8.210 nan 0.000 0.418 6 T N 0.310 114.859 114.554 -0.009 0.000 2.708 6 T HA -0.197 4.153 4.350 0.000 0.000 0.266 6 T C 1.646 176.349 174.700 0.006 0.000 1.037 6 T CA 1.663 63.758 62.100 -0.007 0.000 1.146 6 T CB -0.297 68.565 68.868 -0.010 0.000 0.865 6 T HN 0.466 nan 8.240 nan 0.000 0.435 7 E N 0.527 120.731 120.200 0.007 0.000 2.110 7 E HA -0.101 4.250 4.350 0.000 0.000 0.193 7 E C 2.093 178.705 176.600 0.021 0.000 0.988 7 E CA 0.671 57.076 56.400 0.010 0.000 0.804 7 E CB -0.206 29.496 29.700 0.004 0.000 0.745 7 E HN 0.176 nan 8.360 nan 0.000 0.458 8 L N 0.687 121.932 121.223 0.037 0.000 2.056 8 L HA -0.109 4.231 4.340 0.000 0.000 0.207 8 L C 2.304 179.276 176.870 0.169 0.000 1.078 8 L CA 1.451 56.341 54.840 0.083 0.000 0.749 8 L CB -0.722 41.391 42.059 0.090 0.000 0.901 8 L HN 0.217 nan 8.230 nan 0.000 0.433 9 c N -0.458 118.211 118.600 0.115 0.000 2.422 9 c HA -0.112 4.458 4.570 0.000 0.000 0.279 9 c C 3.119 177.301 174.090 0.154 0.000 1.305 9 c CA 1.191 57.595 56.329 0.125 0.000 1.757 9 c CB -1.132 41.369 42.510 -0.015 0.000 1.962 9 c HN 0.790 nan 8.230 nan 0.000 0.499 10 S N 0.017 115.762 115.700 0.076 0.000 2.555 10 S HA -0.032 4.438 4.470 0.000 0.000 0.230 10 S C 1.228 175.842 174.600 0.022 0.000 0.978 10 S CA 0.923 59.153 58.200 0.050 0.000 0.934 10 S CB -0.474 62.741 63.200 0.025 0.000 0.766 10 S HN 0.673 nan 8.310 nan 0.000 0.533 11 E N 0.455 120.633 120.200 -0.038 0.000 2.502 11 E HA 0.182 4.532 4.350 0.000 0.000 0.194 11 E C -0.595 175.796 176.600 -0.349 0.000 1.062 11 E CA 0.220 56.495 56.400 -0.210 0.000 0.867 11 E CB -0.135 29.370 29.700 -0.324 0.000 0.888 11 E HN 0.711 nan 8.360 nan 0.000 0.510 12 Y N -0.652 119.670 120.300 0.037 0.000 2.496 12 Y HA 0.379 4.930 4.550 0.000 0.000 0.331 12 Y C 0.327 176.327 175.900 0.168 0.000 1.140 12 Y CA -1.214 56.946 58.100 0.100 0.000 1.166 12 Y CB 0.837 39.261 38.460 -0.061 0.000 1.249 12 Y HN -0.123 nan 8.280 nan 0.000 0.479 13 H N 2.199 121.477 119.070 0.348 0.000 2.467 13 H HA 0.336 4.892 4.556 0.000 0.000 0.326 13 H C -0.456 175.066 175.328 0.324 0.000 1.094 13 H CA -1.069 55.137 56.048 0.264 0.000 1.253 13 H CB 0.372 30.270 29.762 0.227 0.000 1.439 13 H HN 0.600 nan 8.280 nan 0.000 0.479 14 N N 2.364 120.928 118.700 -0.225 0.000 2.738 14 N HA -0.183 4.557 4.740 0.000 0.000 0.249 14 N C -0.854 174.677 175.510 0.035 0.000 1.047 14 N CA 1.398 54.353 53.050 -0.158 0.000 0.707 14 N CB -1.525 36.808 38.487 -0.256 0.000 0.937 14 N HN 0.808 nan 8.380 nan 0.000 0.545 15 T N -3.030 111.502 114.554 -0.037 0.000 2.940 15 T HA 0.721 5.071 4.350 0.000 0.000 0.288 15 T C -0.119 174.536 174.700 -0.076 0.000 1.033 15 T CA -0.818 61.187 62.100 -0.159 0.000 1.033 15 T CB 3.006 71.662 68.868 -0.355 0.000 1.079 15 T HN 0.007 nan 8.240 nan 0.000 0.496 16 Q N 0.491 120.246 119.800 -0.075 0.000 2.495 16 Q HA 0.477 4.817 4.340 0.000 0.000 0.287 16 Q C -1.070 174.909 176.000 -0.036 0.000 1.078 16 Q CA -0.872 54.913 55.803 -0.028 0.000 0.793 16 Q CB 2.641 31.392 28.738 0.023 0.000 1.459 16 Q HN 0.661 nan 8.270 nan 0.000 0.422 17 I N 1.920 122.474 120.570 -0.026 0.000 2.312 17 I HA 0.234 4.405 4.170 0.000 0.000 0.290 17 I C -0.620 175.502 176.117 0.008 0.000 1.008 17 I CA -0.474 60.809 61.300 -0.028 0.000 1.226 17 I CB 0.312 38.286 38.000 -0.043 0.000 1.371 17 I HN 0.539 nan 8.210 nan 0.000 0.468 18 Y N 5.820 126.056 120.300 -0.106 0.000 2.353 18 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 18 Y C 0.548 176.368 175.900 -0.133 0.000 0.972 18 Y CA -0.337 57.711 58.100 -0.087 0.000 1.157 18 Y CB 1.018 39.444 38.460 -0.057 0.000 1.157 18 Y HN 0.557 nan 8.280 nan 0.000 0.495 19 E N 5.105 125.274 120.200 -0.052 0.000 2.249 19 E HA 0.312 4.662 4.350 0.000 0.000 0.280 19 E C -0.700 175.887 176.600 -0.022 0.000 1.016 19 E CA -0.014 56.358 56.400 -0.047 0.000 0.830 19 E CB 0.908 30.562 29.700 -0.078 0.000 1.081 19 E HN 0.910 nan 8.360 nan 0.000 0.395 20 L N 2.412 123.598 121.223 -0.062 0.000 2.775 20 L HA 0.190 4.530 4.340 0.000 0.000 0.175 20 L C 0.096 176.915 176.870 -0.084 0.000 1.110 20 L CA -0.444 54.320 54.840 -0.128 0.000 0.862 20 L CB 0.182 42.020 42.059 -0.368 0.000 1.381 20 L HN 0.518 nan 8.230 nan 0.000 0.499 21 N N 2.146 120.809 118.700 -0.061 0.000 2.725 21 N HA -0.170 4.570 4.740 0.000 0.000 0.251 21 N C -0.808 174.712 175.510 0.016 0.000 1.031 21 N CA 1.047 54.088 53.050 -0.015 0.000 0.720 21 N CB -1.036 37.444 38.487 -0.011 0.000 0.930 21 N HN 0.475 nan 8.380 nan 0.000 0.543 22 K N 0.282 120.707 120.400 0.043 0.000 2.532 22 K HA 0.227 4.547 4.320 0.000 0.000 0.265 22 K C 0.084 176.853 176.600 0.282 0.000 0.948 22 K CA -0.866 55.508 56.287 0.145 0.000 0.842 22 K CB 2.243 34.850 32.500 0.179 0.000 1.392 22 K HN 0.252 nan 8.250 nan 0.000 0.436 23 E N 2.140 122.479 120.200 0.233 0.000 2.392 23 E HA 0.190 4.540 4.350 0.000 0.000 0.259 23 E C -0.487 176.259 176.600 0.245 0.000 1.108 23 E CA -0.461 56.064 56.400 0.207 0.000 0.916 23 E CB 0.626 30.369 29.700 0.072 0.000 0.989 23 E HN 0.359 nan 8.360 nan 0.000 0.432 24 I N 2.433 123.055 120.570 0.086 0.000 2.471 24 I HA -0.022 4.148 4.170 0.000 0.000 0.286 24 I C 1.491 177.630 176.117 0.037 0.000 1.079 24 I CA 0.147 61.339 61.300 -0.180 0.000 1.398 24 I CB 0.717 38.688 38.000 -0.049 0.000 1.403 24 I HN 0.731 nan 8.210 nan 0.000 0.530 25 K N 3.610 123.989 120.400 -0.036 0.000 2.166 25 K HA 0.090 4.411 4.320 0.000 0.000 0.201 25 K C 0.033 176.716 176.600 0.139 0.000 1.052 25 K CA 0.946 57.282 56.287 0.083 0.000 0.969 25 K CB 0.435 32.967 32.500 0.053 0.000 0.761 25 K HN 0.687 nan 8.250 nan 0.000 0.459 26 T N -0.355 114.197 114.554 -0.003 0.000 2.912 26 T HA 0.250 4.600 4.350 0.000 0.000 0.299 26 T C -2.027 172.530 174.700 -0.239 0.000 1.052 26 T CA -0.586 61.441 62.100 -0.122 0.000 0.996 26 T CB 1.443 70.249 68.868 -0.103 0.000 1.070 26 T HN 0.120 nan 8.240 nan 0.000 0.465 27 Y N 1.732 121.670 120.300 -0.604 0.000 2.338 27 Y HA 0.596 5.146 4.550 0.000 0.000 0.333 27 Y C -0.808 174.895 175.900 -0.327 0.000 0.968 27 Y CA -0.380 57.408 58.100 -0.520 0.000 1.123 27 Y CB 1.507 39.457 38.460 -0.849 0.000 1.165 27 Y HN 0.619 nan 8.280 nan 0.000 0.452 28 T N 6.504 120.637 114.554 -0.702 0.000 2.848 28 T HA 0.385 4.735 4.350 0.000 0.000 0.285 28 T C -1.296 173.036 174.700 -0.614 0.000 0.995 28 T CA -0.863 60.947 62.100 -0.483 0.000 0.970 28 T CB 1.319 70.025 68.868 -0.272 0.000 0.976 28 T HN 0.726 nan 8.240 nan 0.000 0.441 29 E N 1.074 121.046 120.200 -0.379 0.000 2.293 29 E HA 0.736 5.087 4.350 0.000 0.000 0.270 29 E C -1.265 175.271 176.600 -0.106 0.000 0.879 29 E CA -0.887 55.367 56.400 -0.243 0.000 0.756 29 E CB 2.081 31.696 29.700 -0.143 0.000 1.208 29 E HN 0.433 nan 8.360 nan 0.000 0.428 30 S N 3.166 118.820 115.700 -0.077 0.000 2.541 30 S HA 0.396 4.866 4.470 0.000 0.000 0.271 30 S C -0.964 173.620 174.600 -0.026 0.000 1.133 30 S CA -0.836 57.335 58.200 -0.047 0.000 0.876 30 S CB 0.871 64.037 63.200 -0.057 0.000 1.105 30 S HN 0.577 nan 8.310 nan 0.000 0.470 31 L N 3.480 124.692 121.223 -0.018 0.000 2.410 31 L HA 0.608 4.948 4.340 0.000 0.000 0.273 31 L C 0.634 177.498 176.870 -0.010 0.000 1.144 31 L CA -0.098 54.735 54.840 -0.012 0.000 0.863 31 L CB 0.617 42.667 42.059 -0.014 0.000 1.140 31 L HN 0.816 nan 8.230 nan 0.000 0.463 32 A N 2.458 125.277 122.820 -0.001 0.000 2.437 32 A HA 0.811 5.131 4.320 0.000 0.000 0.288 32 A C 0.010 177.604 177.584 0.017 0.000 1.201 32 A CA -0.307 51.736 52.037 0.010 0.000 0.795 32 A CB 0.978 19.989 19.000 0.019 0.000 1.359 32 A HN 0.666 nan 8.150 nan 0.000 0.435 33 G N -1.574 107.252 108.800 0.043 0.000 2.343 33 G HA2 0.415 4.375 3.960 0.000 0.000 0.254 33 G HA3 0.415 4.375 3.960 0.000 0.000 0.254 33 G C 0.036 175.043 174.900 0.178 0.000 1.277 33 G CA 0.796 45.928 45.100 0.053 0.000 0.909 33 G HN 1.051 nan 8.290 nan 0.000 0.502 34 Y N -0.842 119.457 120.300 -0.001 0.000 4.543 34 Y HA -0.269 4.281 4.550 0.000 0.000 0.303 34 Y C 1.409 177.311 175.900 0.003 0.000 1.054 34 Y CA 2.189 60.290 58.100 0.001 0.000 1.902 34 Y CB -1.065 37.395 38.460 -0.000 0.000 1.052 34 Y HN 0.921 nan 8.280 nan 0.000 0.448 35 R N 0.895 121.468 120.500 0.121 0.000 2.692 35 R HA 0.471 4.811 4.340 0.000 0.000 0.269 35 R C -1.214 175.111 176.300 0.042 0.000 1.030 35 R CA -0.784 55.361 56.100 0.075 0.000 0.882 35 R CB 0.987 31.334 30.300 0.078 0.000 1.250 35 R HN 0.215 nan 8.270 nan 0.000 0.465 36 E N 1.734 121.952 120.200 0.031 0.000 2.301 36 E HA 0.237 4.587 4.350 0.000 0.000 0.275 36 E C -0.397 176.206 176.600 0.005 0.000 1.030 36 E CA -0.678 55.731 56.400 0.014 0.000 0.852 36 E CB 1.570 31.280 29.700 0.017 0.000 1.060 36 E HN 0.432 nan 8.360 nan 0.000 0.401 37 M N 2.933 122.523 119.600 -0.016 0.000 2.211 37 M HA 0.197 4.677 4.480 0.000 0.000 0.356 37 M C -1.283 174.973 176.300 -0.073 0.000 1.216 37 M CA -0.281 55.000 55.300 -0.032 0.000 1.134 37 M CB 0.672 33.250 32.600 -0.038 0.000 1.564 37 M HN 0.177 nan 8.290 nan 0.000 0.463 38 V N 6.820 126.689 119.914 -0.076 0.000 2.531 38 V HA 0.536 4.656 4.120 0.000 0.000 0.301 38 V C -0.655 175.355 176.094 -0.140 0.000 1.034 38 V CA -0.574 61.631 62.300 -0.159 0.000 0.865 38 V CB 1.838 33.617 31.823 -0.075 0.000 0.995 38 V HN 0.785 nan 8.190 nan 0.000 0.424 39 I N 6.127 126.556 120.570 -0.235 0.000 2.498 39 I HA 0.604 4.774 4.170 0.000 0.000 0.290 39 I C -0.488 175.517 176.117 -0.187 0.000 1.032 39 I CA -0.608 60.602 61.300 -0.150 0.000 1.073 39 I CB 2.012 39.928 38.000 -0.140 0.000 1.251 39 I HN 0.610 nan 8.210 nan 0.000 0.426 40 I N 1.492 122.021 120.570 -0.069 0.000 2.603 40 I HA 0.788 4.958 4.170 0.000 0.000 0.300 40 I C -0.590 175.471 176.117 -0.093 0.000 1.017 40 I CA -0.320 60.926 61.300 -0.091 0.000 1.098 40 I CB 2.228 40.203 38.000 -0.042 0.000 1.279 40 I HN 0.383 nan 8.210 nan 0.000 0.437 41 S N 3.043 118.614 115.700 -0.215 0.000 2.569 41 S HA 0.737 5.207 4.470 0.000 0.000 0.280 41 S C -0.979 173.421 174.600 -0.333 0.000 1.111 41 S CA -0.402 57.702 58.200 -0.159 0.000 0.887 41 S CB 1.590 64.738 63.200 -0.087 0.000 1.095 41 S HN 0.496 nan 8.310 nan 0.000 0.476 42 F N 0.525 120.527 119.950 0.087 0.000 2.557 42 F HA 0.599 5.126 4.527 0.000 0.000 0.336 42 F C 1.400 177.242 175.800 0.070 0.000 1.058 42 F CA -0.843 57.218 58.000 0.103 0.000 0.988 42 F CB 0.837 39.920 39.000 0.138 0.000 1.275 42 F HN 0.695 nan 8.300 nan 0.000 0.488 43 A N 0.684 123.659 122.820 0.258 0.000 2.070 43 A HA -0.176 4.144 4.320 0.000 0.000 0.220 43 A C 1.641 179.302 177.584 0.127 0.000 1.159 43 A CA 1.762 53.888 52.037 0.147 0.000 0.656 43 A CB -1.018 18.058 19.000 0.126 0.000 0.800 43 A HN 0.751 nan 8.150 nan 0.000 0.453 44 N N -1.203 117.594 118.700 0.161 0.000 2.461 44 N HA 0.227 4.967 4.740 0.000 0.000 0.188 44 N C 1.017 176.588 175.510 0.102 0.000 1.134 44 N CA 1.175 54.298 53.050 0.121 0.000 0.878 44 N CB -0.283 38.282 38.487 0.128 0.000 0.972 44 N HN 0.723 nan 8.380 nan 0.000 0.456 45 G N -1.318 107.544 108.800 0.103 0.000 2.195 45 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 45 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 45 G C 0.219 175.128 174.900 0.015 0.000 0.984 45 G CA 0.056 45.185 45.100 0.048 0.000 0.633 45 G HN 0.804 nan 8.290 nan 0.000 0.525 46 A N 0.494 123.357 122.820 0.073 0.000 2.492 46 A HA 0.609 4.930 4.320 0.000 0.000 0.254 46 A C 0.544 178.005 177.584 -0.204 0.000 1.091 46 A CA 1.495 53.472 52.037 -0.099 0.000 0.768 46 A CB 0.281 19.287 19.000 0.010 0.000 1.028 46 A HN 0.832 nan 8.150 nan 0.000 0.498 47 T N 2.712 116.886 114.554 -0.634 0.000 2.848 47 T HA 0.663 5.013 4.350 0.000 0.000 0.285 47 T C -0.992 173.217 174.700 -0.819 0.000 0.995 47 T CA 0.032 61.845 62.100 -0.478 0.000 0.970 47 T CB 0.503 69.221 68.868 -0.250 0.000 0.976 47 T HN 0.400 nan 8.240 nan 0.000 0.441 48 F N 1.542 121.490 119.950 -0.004 0.000 2.599 48 F HA 0.623 5.151 4.527 0.000 0.000 0.311 48 F C 0.047 175.842 175.800 -0.009 0.000 1.076 48 F CA -1.118 56.881 58.000 -0.001 0.000 0.937 48 F CB 2.103 41.119 39.000 0.026 0.000 1.282 48 F HN 0.507 nan 8.300 nan 0.000 0.460 49 Q N -0.101 119.818 119.800 0.197 0.000 2.484 49 Q HA 0.848 5.188 4.340 0.000 0.000 0.285 49 Q C -2.085 173.987 176.000 0.121 0.000 1.097 49 Q CA -1.171 54.694 55.803 0.104 0.000 0.802 49 Q CB 2.543 31.309 28.738 0.047 0.000 1.444 49 Q HN 0.423 nan 8.270 nan 0.000 0.429 50 V N 1.454 121.417 119.914 0.082 0.000 2.328 50 V HA 0.572 4.692 4.120 0.000 0.000 0.278 50 V C -0.417 175.720 176.094 0.072 0.000 1.021 50 V CA -0.220 62.135 62.300 0.091 0.000 0.838 50 V CB 0.499 32.369 31.823 0.078 0.000 0.999 50 V HN 0.848 nan 8.190 nan 0.000 0.447 51 E N 3.553 123.804 120.200 0.086 0.000 2.388 51 E HA 0.480 4.830 4.350 0.000 0.000 0.281 51 E C -1.975 174.628 176.600 0.004 0.000 1.046 51 E CA -0.494 55.927 56.400 0.036 0.000 0.825 51 E CB 3.078 32.786 29.700 0.013 0.000 1.243 51 E HN 0.349 nan 8.360 nan 0.000 0.438 65 L N 1.121 122.376 121.223 0.054 0.000 3.717 65 L HA -0.227 4.113 4.340 0.000 0.000 0.411 65 L C 1.085 177.991 176.870 0.060 0.000 1.233 65 L CA 0.632 55.510 54.840 0.062 0.000 0.917 65 L CB -1.243 40.858 42.059 0.070 0.000 1.902 65 L HN 0.360 nan 8.230 nan 0.000 0.894 66 E N 0.110 120.342 120.200 0.052 0.000 2.152 66 E HA -0.173 4.177 4.350 0.000 0.000 0.192 66 E C 1.997 178.625 176.600 0.047 0.000 0.983 66 E CA 1.088 57.517 56.400 0.049 0.000 0.818 66 E CB 0.094 29.819 29.700 0.042 0.000 0.758 66 E HN 0.573 nan 8.360 nan 0.000 0.467 67 R N 0.621 121.148 120.500 0.045 0.000 2.073 67 R HA -0.150 4.190 4.340 0.000 0.000 0.234 67 R C 2.336 178.664 176.300 0.046 0.000 1.134 67 R CA 1.353 57.477 56.100 0.040 0.000 0.952 67 R CB -0.125 30.197 30.300 0.037 0.000 0.850 67 R HN 0.058 nan 8.270 nan 0.000 0.433 68 M N 1.356 120.988 119.600 0.054 0.000 2.117 68 M HA -0.142 4.338 4.480 0.000 0.000 0.262 68 M C 1.670 178.016 176.300 0.077 0.000 1.065 68 M CA 1.839 57.175 55.300 0.059 0.000 1.114 68 M CB -0.062 32.575 32.600 0.062 0.000 1.361 68 M HN 0.006 nan 8.290 nan 0.000 0.408 69 K N -0.191 120.259 120.400 0.083 0.000 2.063 69 K HA -0.178 4.142 4.320 0.000 0.000 0.208 69 K C 1.644 178.313 176.600 0.114 0.000 1.048 69 K CA 1.623 57.978 56.287 0.113 0.000 0.928 69 K CB -0.399 32.161 32.500 0.100 0.000 0.713 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.001 120.442 120.400 0.068 0.000 2.117 70 D HA -0.100 4.540 4.640 0.000 0.000 0.198 70 D C 1.884 178.203 176.300 0.031 0.000 0.982 70 D CA 1.272 55.292 54.000 0.034 0.000 0.828 70 D CB -0.411 40.396 40.800 0.012 0.000 0.967 70 D HN 0.119 nan 8.370 nan 0.000 0.464 71 T N 1.115 115.696 114.554 0.045 0.000 2.746 71 T HA -0.072 4.278 4.350 0.000 0.000 0.267 71 T C 2.191 176.936 174.700 0.074 0.000 1.039 71 T CA 0.629 62.757 62.100 0.047 0.000 1.142 71 T CB -0.249 68.645 68.868 0.044 0.000 0.866 71 T HN 0.123 nan 8.240 nan 0.000 0.444 72 L N 0.377 121.666 121.223 0.110 0.000 2.093 72 L HA -0.018 4.322 4.340 0.000 0.000 0.208 72 L C 2.860 179.841 176.870 0.185 0.000 1.085 72 L CA 1.216 56.153 54.840 0.162 0.000 0.755 72 L CB -0.500 41.679 42.059 0.201 0.000 0.904 72 L HN 0.158 nan 8.230 nan 0.000 0.435 73 R N 0.519 121.098 120.500 0.132 0.000 2.081 73 R HA -0.161 4.179 4.340 0.000 0.000 0.235 73 R C 2.353 178.688 176.300 0.058 0.000 1.131 73 R CA 1.441 57.497 56.100 -0.073 0.000 0.960 73 R CB -0.215 29.986 30.300 -0.165 0.000 0.856 73 R HN 0.314 nan 8.270 nan 0.000 0.436 74 A N 0.833 123.662 122.820 0.016 0.000 1.902 74 A HA -0.098 4.222 4.320 0.000 0.000 0.217 74 A C 2.375 180.007 177.584 0.080 0.000 1.181 74 A CA 1.645 53.691 52.037 0.015 0.000 0.623 74 A CB -0.805 18.183 19.000 -0.020 0.000 0.818 74 A HN 0.550 nan 8.150 nan 0.000 0.443 75 A N -1.198 121.674 122.820 0.087 0.000 1.883 75 A HA -0.181 4.139 4.320 0.000 0.000 0.217 75 A C 2.162 179.790 177.584 0.073 0.000 1.186 75 A CA 1.860 53.947 52.037 0.084 0.000 0.624 75 A CB -0.966 18.100 19.000 0.109 0.000 0.822 75 A HN 0.771 nan 8.150 nan 0.000 0.444 76 Y N -0.781 119.546 120.300 0.045 0.000 2.097 76 Y HA -0.245 4.306 4.550 0.000 0.000 0.282 76 Y C 2.052 177.947 175.900 -0.010 0.000 1.152 76 Y CA 2.050 60.148 58.100 -0.003 0.000 1.136 76 Y CB -0.636 37.789 38.460 -0.058 0.000 0.975 76 Y HN 0.285 nan 8.280 nan 0.000 0.498 77 F N -0.002 119.824 119.950 -0.206 0.000 2.171 77 F HA -0.230 4.297 4.527 0.000 0.000 0.300 77 F C 2.570 178.236 175.800 -0.223 0.000 1.090 77 F CA 2.029 59.902 58.000 -0.210 0.000 1.293 77 F CB -0.535 38.413 39.000 -0.086 0.000 1.013 77 F HN 0.218 nan 8.300 nan 0.000 0.486 78 T N -3.503 111.060 114.554 0.014 0.000 3.065 78 T HA 0.289 4.639 4.350 0.000 0.000 0.252 78 T C 1.656 176.312 174.700 -0.074 0.000 1.099 78 T CA 0.479 62.567 62.100 -0.020 0.000 1.063 78 T CB 0.001 68.874 68.868 0.009 0.000 0.948 78 T HN 0.429 nan 8.240 nan 0.000 0.506 79 G N 2.364 111.082 108.800 -0.137 0.000 2.198 79 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 79 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 79 G C 0.050 174.927 174.900 -0.037 0.000 1.025 79 G CA 0.267 45.297 45.100 -0.117 0.000 0.769 79 G HN 1.097 nan 8.290 nan 0.000 0.507 80 I N -2.529 118.035 120.570 -0.010 0.000 2.581 80 I HA 0.627 4.797 4.170 0.000 0.000 0.288 80 I C 0.575 176.721 176.117 0.049 0.000 1.047 80 I CA -0.967 60.344 61.300 0.018 0.000 1.374 80 I CB 0.690 38.702 38.000 0.020 0.000 1.423 80 I HN -0.027 nan 8.210 nan 0.000 0.549 81 K N 4.413 124.844 120.400 0.052 0.000 2.350 81 K HA 0.349 4.670 4.320 0.000 0.000 0.279 81 K C -0.841 175.810 176.600 0.084 0.000 1.027 81 K CA -0.558 55.776 56.287 0.078 0.000 0.969 81 K CB 1.341 33.874 32.500 0.054 0.000 0.954 81 K HN 0.488 nan 8.250 nan 0.000 0.474 82 V N 2.699 122.691 119.914 0.129 0.000 2.406 82 V HA -0.014 4.106 4.120 0.000 0.000 0.272 82 V C 1.219 177.325 176.094 0.019 0.000 1.043 82 V CA 0.124 62.484 62.300 0.099 0.000 0.915 82 V CB 1.264 33.209 31.823 0.203 0.000 0.988 82 V HN 0.930 nan 8.190 nan 0.000 0.466 83 S N 4.839 120.536 115.700 -0.004 0.000 2.341 83 S HA 0.173 4.643 4.470 0.000 0.000 0.216 83 S C 0.698 175.266 174.600 -0.054 0.000 1.034 83 S CA 0.812 58.997 58.200 -0.025 0.000 0.964 83 S CB 0.164 63.355 63.200 -0.016 0.000 0.882 83 S HN 0.741 nan 8.310 nan 0.000 0.469 84 K N 0.013 120.376 120.400 -0.063 0.000 2.508 84 K HA 0.587 4.907 4.320 0.000 0.000 0.260 84 K C -1.715 174.812 176.600 -0.122 0.000 0.949 84 K CA -0.530 55.708 56.287 -0.083 0.000 0.834 84 K CB 2.091 34.554 32.500 -0.061 0.000 1.365 84 K HN 0.164 nan 8.250 nan 0.000 0.437 85 L N 1.241 122.361 121.223 -0.172 0.000 2.365 85 L HA 0.476 4.816 4.340 0.000 0.000 0.273 85 L C -0.738 176.013 176.870 -0.199 0.000 1.000 85 L CA -1.083 53.609 54.840 -0.246 0.000 0.819 85 L CB 1.985 43.744 42.059 -0.500 0.000 1.284 85 L HN 0.707 nan 8.230 nan 0.000 0.418 86 c N 5.157 123.621 118.600 -0.226 0.000 2.265 86 c HA 0.740 5.310 4.570 0.000 0.000 0.332 86 c C 0.093 173.966 174.090 -0.363 0.000 1.248 86 c CA -0.446 55.725 56.329 -0.264 0.000 1.727 86 c CB -0.191 42.143 42.510 -0.294 0.000 2.348 86 c HN 0.598 nan 8.230 nan 0.000 0.519 87 V N 4.600 124.347 119.914 -0.279 0.000 2.876 87 V HA 0.657 4.777 4.120 0.000 0.000 0.312 87 V C -0.691 175.292 176.094 -0.184 0.000 1.085 87 V CA -0.895 61.287 62.300 -0.197 0.000 0.945 87 V CB 1.640 33.485 31.823 0.036 0.000 1.017 87 V HN 0.907 nan 8.190 nan 0.000 0.428 88 W N 4.563 125.863 121.300 -0.000 0.000 2.585 88 W HA 0.270 4.930 4.660 0.000 0.000 0.337 88 W C 0.583 177.127 176.519 0.041 0.000 1.226 88 W CA -0.126 57.225 57.345 0.010 0.000 1.463 88 W CB 0.495 29.958 29.460 0.004 0.000 1.458 88 W HN 0.999 nan 8.180 nan 0.000 0.458 89 N N 0.989 119.812 118.700 0.206 0.000 2.313 89 N HA -0.093 4.647 4.740 0.000 0.000 0.207 89 N C 0.386 175.973 175.510 0.129 0.000 1.141 89 N CA 0.058 53.209 53.050 0.169 0.000 0.830 89 N CB -0.273 38.312 38.487 0.163 0.000 1.008 89 N HN 0.142 nan 8.380 nan 0.000 0.481 90 N N 0.401 119.183 118.700 0.137 0.000 2.415 90 N HA 0.039 4.780 4.740 0.000 0.000 0.174 90 N C 0.026 175.579 175.510 0.072 0.000 1.048 90 N CA 0.383 53.485 53.050 0.088 0.000 0.895 90 N CB 0.290 38.821 38.487 0.073 0.000 1.036 90 N HN 0.145 nan 8.380 nan 0.000 0.449 91 K N 0.635 121.094 120.400 0.099 0.000 2.219 91 K HA 0.192 4.512 4.320 0.000 0.000 0.258 91 K C 0.123 176.751 176.600 0.048 0.000 1.008 91 K CA 0.228 56.554 56.287 0.065 0.000 0.928 91 K CB 0.708 33.264 32.500 0.092 0.000 0.983 91 K HN -0.072 nan 8.250 nan 0.000 0.484 92 T N 2.529 117.094 114.554 0.018 0.000 3.071 92 T HA 0.334 4.684 4.350 0.000 0.000 0.311 92 T C -2.527 172.160 174.700 -0.021 0.000 1.042 92 T CA -1.453 60.643 62.100 -0.007 0.000 1.028 92 T CB 0.904 69.764 68.868 -0.014 0.000 1.068 92 T HN 0.363 nan 8.240 nan 0.000 0.451 93 P HA 0.144 nan 4.420 nan 0.000 0.269 93 P C -0.227 177.073 177.300 0.000 0.000 1.217 93 P CA -0.186 62.870 63.100 -0.073 0.000 0.783 93 P CB 0.380 32.014 31.700 -0.109 0.000 0.898 94 N N -0.082 118.624 118.700 0.009 0.000 2.407 94 N HA 0.094 4.834 4.740 0.000 0.000 0.250 94 N C -0.071 175.601 175.510 0.270 0.000 1.236 94 N CA -0.011 53.144 53.050 0.174 0.000 0.879 94 N CB 0.220 38.866 38.487 0.265 0.000 1.088 94 N HN 0.355 nan 8.380 nan 0.000 0.450 95 S N 1.635 117.510 115.700 0.292 0.000 2.554 95 S HA 0.322 4.792 4.470 0.000 0.000 0.278 95 S C 0.323 175.124 174.600 0.335 0.000 1.242 95 S CA -0.618 57.776 58.200 0.323 0.000 1.051 95 S CB 0.743 64.152 63.200 0.348 0.000 0.986 95 S HN 0.319 nan 8.310 nan 0.000 0.502 96 I N 2.552 123.251 120.570 0.215 0.000 2.352 96 I HA 0.227 4.397 4.170 0.000 0.000 0.290 96 I C 1.062 177.160 176.117 -0.033 0.000 1.036 96 I CA -0.295 61.022 61.300 0.028 0.000 1.336 96 I CB 1.195 39.195 38.000 0.000 0.000 1.407 96 I HN 0.831 nan 8.210 nan 0.000 0.497 97 A N 5.410 127.961 122.820 -0.448 0.000 1.997 97 A HA 0.663 4.983 4.320 0.000 0.000 0.212 97 A C 0.897 178.205 177.584 -0.460 0.000 1.178 97 A CA 0.802 52.390 52.037 -0.748 0.000 0.698 97 A CB 0.208 18.122 19.000 -1.810 0.000 0.842 97 A HN 0.747 nan 8.150 nan 0.000 0.458 98 A N -1.299 121.309 122.820 -0.354 0.000 2.610 98 A HA 0.693 5.013 4.320 0.000 0.000 0.291 98 A C -1.322 176.173 177.584 -0.148 0.000 1.086 98 A CA -0.272 51.650 52.037 -0.191 0.000 0.677 98 A CB 0.696 19.602 19.000 -0.158 0.000 1.278 98 A HN 0.673 nan 8.150 nan 0.000 0.414 99 I N 0.046 120.565 120.570 -0.085 0.000 2.686 99 I HA 0.580 4.750 4.170 0.000 0.000 0.295 99 I C -0.778 175.315 176.117 -0.040 0.000 1.114 99 I CA -0.268 60.992 61.300 -0.067 0.000 1.038 99 I CB 1.853 39.833 38.000 -0.034 0.000 1.238 99 I HN 0.832 nan 8.210 nan 0.000 0.420 100 E N 7.680 127.856 120.200 -0.039 0.000 2.187 100 E HA 0.498 4.848 4.350 0.000 0.000 0.268 100 E C -1.879 174.715 176.600 -0.010 0.000 0.896 100 E CA -0.709 55.677 56.400 -0.022 0.000 0.766 100 E CB 1.627 31.311 29.700 -0.027 0.000 1.142 100 E HN 0.590 nan 8.360 nan 0.000 0.408 101 L N 3.188 124.411 121.223 0.001 0.000 2.296 101 L HA 0.527 4.867 4.340 0.000 0.000 0.286 101 L C -0.248 176.626 176.870 0.007 0.000 1.023 101 L CA -0.604 54.243 54.840 0.011 0.000 0.812 101 L CB 1.798 43.867 42.059 0.018 0.000 1.223 101 L HN 0.404 nan 8.230 nan 0.000 0.421 102 S N 2.569 118.274 115.700 0.007 0.000 2.543 102 S HA 0.654 5.124 4.470 0.000 0.000 0.273 102 S C -1.289 173.316 174.600 0.007 0.000 1.152 102 S CA -0.604 57.598 58.200 0.004 0.000 0.910 102 S CB 1.940 65.139 63.200 -0.002 0.000 1.105 102 S HN 0.746 nan 8.310 nan 0.000 0.465 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.006 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667