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 2omz_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSWVIPP ISCPENEKGP FPKNLVQIKS NKDKEGKVFY SITGQGADTP DATA SEQUENCE PVGVFIIERE TGWLKVTEPL DRERIATYTL FSHAVSSNGN AVEDPMEILI DATA SEQUENCE TVTDQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.942 174.900 0.070 0.000 0.946 -3 G CA 0.000 45.127 45.100 0.045 0.000 0.502 -2 P HA -0.012 nan 4.420 nan 0.000 0.216 -2 P C 2.095 179.511 177.300 0.194 0.000 1.150 -2 P CA 0.652 63.829 63.100 0.129 0.000 0.843 -2 P CB 0.183 31.943 31.700 0.100 0.000 0.787 -1 L N -1.274 120.042 121.223 0.155 0.000 2.017 -1 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 -1 L C 1.610 178.617 176.870 0.229 0.000 1.073 -1 L CA 2.232 57.196 54.840 0.206 0.000 0.745 -1 L CB -1.421 40.711 42.059 0.122 0.000 0.894 -1 L HN 0.224 nan 8.230 nan 0.000 0.432 0 G N -1.059 107.807 108.800 0.110 0.000 2.651 0 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.315 0 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.315 0 G C 0.749 175.656 174.900 0.011 0.000 1.258 0 G CA 0.508 45.626 45.100 0.030 0.000 1.002 0 G HN 0.424 nan 8.290 nan 0.000 0.551 1 S N 0.573 116.228 115.700 -0.075 0.000 2.582 1 S HA 0.267 4.737 4.470 -0.000 0.000 0.234 1 S C 0.296 174.881 174.600 -0.026 0.000 0.961 1 S CA -0.157 58.003 58.200 -0.066 0.000 0.953 1 S CB -0.036 63.100 63.200 -0.105 0.000 0.800 1 S HN 0.384 nan 8.310 nan 0.000 0.471 2 W N 1.387 122.693 121.300 0.011 0.000 2.158 2 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 2 W C -0.262 176.244 176.519 -0.021 0.000 1.294 2 W CA -0.421 56.927 57.345 0.004 0.000 1.231 2 W CB 0.600 30.060 29.460 -0.001 0.000 1.143 2 W HN -0.143 nan 8.180 nan 0.000 0.571 3 V N 5.756 125.850 119.914 0.301 0.000 2.462 3 V HA 0.374 4.494 4.120 -0.000 0.000 0.288 3 V C -0.464 175.657 176.094 0.046 0.000 1.020 3 V CA -0.782 61.585 62.300 0.111 0.000 0.857 3 V CB 0.740 32.590 31.823 0.045 0.000 1.013 3 V HN 0.330 nan 8.190 nan 0.000 0.431 4 I N 6.412 126.973 120.570 -0.016 0.000 2.478 4 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 4 I C -2.312 173.750 176.117 -0.092 0.000 1.042 4 I CA -1.612 59.627 61.300 -0.102 0.000 1.067 4 I CB 2.716 40.603 38.000 -0.190 0.000 1.233 4 I HN 0.455 nan 8.210 nan 0.000 0.431 5 P HA 0.335 nan 4.420 nan 0.000 0.276 5 P C -2.563 174.694 177.300 -0.072 0.000 1.244 5 P CA -1.290 61.768 63.100 -0.070 0.000 0.801 5 P CB -0.221 31.443 31.700 -0.061 0.000 1.006 6 P HA 0.179 nan 4.420 nan 0.000 0.271 6 P C -0.571 176.702 177.300 -0.043 0.000 1.216 6 P CA 0.294 63.361 63.100 -0.054 0.000 0.771 6 P CB 0.484 32.161 31.700 -0.038 0.000 0.864 7 I N 1.689 122.227 120.570 -0.054 0.000 2.315 7 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 7 I C 0.815 176.926 176.117 -0.011 0.000 1.006 7 I CA -0.238 61.040 61.300 -0.036 0.000 1.265 7 I CB 1.179 39.134 38.000 -0.076 0.000 1.387 7 I HN 0.283 nan 8.210 nan 0.000 0.475 8 S N 6.039 121.749 115.700 0.016 0.000 2.433 8 S HA 0.401 4.871 4.470 -0.000 0.000 0.310 8 S C -0.662 173.973 174.600 0.058 0.000 1.097 8 S CA -0.442 57.776 58.200 0.030 0.000 1.103 8 S CB 0.667 63.883 63.200 0.026 0.000 0.992 8 S HN 0.717 nan 8.310 nan 0.000 0.469 9 C N 7.881 127.227 119.300 0.077 0.000 3.003 9 C HA 0.457 4.917 4.460 -0.000 0.000 0.241 9 C C -2.487 172.568 174.990 0.109 0.000 1.224 9 C CA -1.384 57.706 59.018 0.120 0.000 1.560 9 C CB -0.169 27.681 27.740 0.183 0.000 1.768 9 C HN 0.691 nan 8.230 nan 0.000 0.440 10 P HA 0.120 nan 4.420 nan 0.000 0.269 10 P C -0.039 177.316 177.300 0.090 0.000 1.209 10 P CA 0.315 63.459 63.100 0.073 0.000 0.776 10 P CB 0.526 32.258 31.700 0.054 0.000 0.876 11 E N 1.733 121.980 120.200 0.079 0.000 2.349 11 E HA 0.184 4.534 4.350 -0.000 0.000 0.262 11 E C -0.293 176.352 176.600 0.075 0.000 1.088 11 E CA -0.762 55.686 56.400 0.079 0.000 0.899 11 E CB -0.040 29.698 29.700 0.064 0.000 1.044 11 E HN 0.246 nan 8.360 nan 0.000 0.420 12 N N 0.954 119.700 118.700 0.076 0.000 2.740 12 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 12 N C -0.873 174.704 175.510 0.113 0.000 1.062 12 N CA 1.001 54.098 53.050 0.079 0.000 0.704 12 N CB -1.075 37.443 38.487 0.051 0.000 0.968 12 N HN 0.616 nan 8.380 nan 0.000 0.547 13 E N 0.781 121.089 120.200 0.180 0.000 2.409 13 E HA 0.135 4.485 4.350 -0.000 0.000 0.257 13 E C 0.679 177.382 176.600 0.171 0.000 1.150 13 E CA 0.147 56.646 56.400 0.165 0.000 0.942 13 E CB 0.989 30.799 29.700 0.182 0.000 0.979 13 E HN 0.180 nan 8.360 nan 0.000 0.447 14 K N 0.319 120.720 120.400 0.003 0.000 2.143 14 K HA 0.354 4.674 4.320 -0.000 0.000 0.272 14 K C 0.454 176.871 176.600 -0.305 0.000 1.001 14 K CA -0.477 55.781 56.287 -0.048 0.000 0.915 14 K CB 1.297 33.763 32.500 -0.057 0.000 1.047 14 K HN 0.525 nan 8.250 nan 0.000 0.458 15 G N 2.253 110.913 108.800 -0.234 0.000 2.570 15 G HA2 0.197 4.157 3.960 -0.000 0.000 0.276 15 G HA3 0.197 4.157 3.960 -0.000 0.000 0.276 15 G C -1.969 172.756 174.900 -0.292 0.000 1.346 15 G CA -0.760 44.082 45.100 -0.431 0.000 1.034 15 G HN 0.445 nan 8.290 nan 0.000 0.512 16 P HA 0.332 nan 4.420 nan 0.000 0.275 16 P C -1.226 175.888 177.300 -0.310 0.000 1.227 16 P CA -0.158 62.839 63.100 -0.171 0.000 0.781 16 P CB 0.833 32.477 31.700 -0.094 0.000 0.906 17 F N 2.437 122.356 119.950 -0.051 0.000 2.397 17 F HA 0.394 4.921 4.527 0.000 0.000 0.331 17 F C -1.435 174.332 175.800 -0.055 0.000 1.090 17 F CA -1.940 56.025 58.000 -0.058 0.000 1.065 17 F CB 0.000 38.964 39.000 -0.060 0.000 1.184 17 F HN 0.208 nan 8.300 nan 0.000 0.499 18 P HA 0.176 nan 4.420 nan 0.000 0.275 18 P C -1.289 175.994 177.300 -0.028 0.000 1.228 18 P CA -0.665 62.515 63.100 0.133 0.000 0.786 18 P CB 0.664 32.408 31.700 0.073 0.000 0.927 19 K N 2.515 122.886 120.400 -0.049 0.000 2.206 19 K HA 0.261 4.581 4.320 -0.000 0.000 0.264 19 K C -0.270 176.285 176.600 -0.077 0.000 0.967 19 K CA -0.661 55.524 56.287 -0.171 0.000 0.844 19 K CB 0.494 32.824 32.500 -0.283 0.000 1.099 19 K HN 0.298 nan 8.250 nan 0.000 0.441 20 N N 3.954 122.561 118.700 -0.154 0.000 2.492 20 N HA 0.068 4.808 4.740 -0.000 0.000 0.262 20 N C 0.492 176.034 175.510 0.052 0.000 1.202 20 N CA 0.121 53.108 53.050 -0.104 0.000 0.926 20 N CB 0.836 39.006 38.487 -0.528 0.000 1.078 20 N HN 0.575 nan 8.380 nan 0.000 0.454 21 L N 1.110 122.446 121.223 0.190 0.000 2.471 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.186 21 L C 0.550 177.561 176.870 0.234 0.000 1.191 21 L CA 0.316 55.259 54.840 0.172 0.000 0.835 21 L CB -0.104 42.049 42.059 0.157 0.000 1.092 21 L HN 0.396 nan 8.230 nan 0.000 0.495 22 V N -2.967 117.101 119.914 0.257 0.000 3.188 22 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 22 V C -1.119 174.932 176.094 -0.072 0.000 1.232 22 V CA -0.805 61.577 62.300 0.137 0.000 1.043 22 V CB 1.853 33.665 31.823 -0.018 0.000 1.068 22 V HN 0.294 nan 8.190 nan 0.000 0.439 23 Q N 2.389 121.840 119.800 -0.582 0.000 2.400 23 Q HA 0.622 4.962 4.340 -0.000 0.000 0.255 23 Q C -0.400 175.272 176.000 -0.545 0.000 1.008 23 Q CA -0.688 54.521 55.803 -0.989 0.000 0.841 23 Q CB 1.361 29.034 28.738 -1.775 0.000 1.220 23 Q HN 0.905 nan 8.270 nan 0.000 0.474 24 I N 0.226 120.529 120.570 -0.444 0.000 2.834 24 I HA 0.592 4.762 4.170 -0.000 0.000 0.305 24 I C -0.701 175.151 176.117 -0.441 0.000 1.008 24 I CA -0.680 60.421 61.300 -0.331 0.000 1.273 24 I CB 1.265 39.116 38.000 -0.250 0.000 1.432 24 I HN 0.432 nan 8.210 nan 0.000 0.557 25 K N 2.134 122.434 120.400 -0.166 0.000 2.568 25 K HA 0.375 4.695 4.320 -0.000 0.000 0.273 25 K C -1.691 175.036 176.600 0.212 0.000 0.951 25 K CA -0.574 55.668 56.287 -0.074 0.000 0.854 25 K CB 2.228 34.680 32.500 -0.080 0.000 1.424 25 K HN 0.826 nan 8.250 nan 0.000 0.427 26 S N 1.835 117.666 115.700 0.218 0.000 2.478 26 S HA 0.301 4.771 4.470 -0.000 0.000 0.312 26 S C 0.161 174.746 174.600 -0.025 0.000 1.094 26 S CA -0.631 57.547 58.200 -0.035 0.000 1.081 26 S CB 0.860 63.900 63.200 -0.265 0.000 1.007 26 S HN 0.630 nan 8.310 nan 0.000 0.475 27 N N 3.397 122.065 118.700 -0.053 0.000 2.571 27 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 27 N C 0.935 176.405 175.510 -0.067 0.000 1.154 27 N CA 0.240 53.263 53.050 -0.044 0.000 0.907 27 N CB 0.114 38.583 38.487 -0.029 0.000 0.977 27 N HN 0.562 nan 8.380 nan 0.000 0.449 28 K N 1.216 121.553 120.400 -0.105 0.000 2.442 28 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 28 K C 1.027 177.570 176.600 -0.096 0.000 1.042 28 K CA 0.619 56.841 56.287 -0.108 0.000 0.958 28 K CB -0.207 32.204 32.500 -0.148 0.000 0.766 28 K HN 0.408 nan 8.250 nan 0.000 0.474 29 D N 0.752 121.100 120.400 -0.087 0.000 2.311 29 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 29 D C 1.303 177.565 176.300 -0.063 0.000 0.972 29 D CA 0.999 54.949 54.000 -0.084 0.000 0.887 29 D CB 0.009 40.775 40.800 -0.057 0.000 0.915 29 D HN -0.029 nan 8.370 nan 0.000 0.497 30 K N 0.269 120.639 120.400 -0.050 0.000 2.217 30 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 30 K C 1.617 178.194 176.600 -0.037 0.000 1.051 30 K CA 0.983 57.247 56.287 -0.038 0.000 0.952 30 K CB 0.017 32.499 32.500 -0.031 0.000 0.736 30 K HN 0.649 nan 8.250 nan 0.000 0.453 31 E N -0.251 119.923 120.200 -0.043 0.000 2.444 31 E HA 0.213 4.563 4.350 -0.000 0.000 0.191 31 E C 0.340 176.917 176.600 -0.038 0.000 1.041 31 E CA -0.231 56.147 56.400 -0.037 0.000 0.883 31 E CB 0.422 30.100 29.700 -0.036 0.000 1.024 31 E HN 0.081 nan 8.360 nan 0.000 0.470 32 G N 0.641 109.412 108.800 -0.048 0.000 2.350 32 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.305 32 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.305 32 G C -1.403 173.444 174.900 -0.088 0.000 1.479 32 G CA -1.100 43.972 45.100 -0.047 0.000 0.949 32 G HN -0.070 nan 8.290 nan 0.000 0.651 33 K N -0.032 120.310 120.400 -0.097 0.000 2.448 33 K HA 0.408 4.728 4.320 -0.000 0.000 0.278 33 K C 0.143 176.523 176.600 -0.367 0.000 1.009 33 K CA -0.021 56.117 56.287 -0.247 0.000 0.995 33 K CB 1.284 33.645 32.500 -0.232 0.000 0.917 33 K HN 0.399 nan 8.250 nan 0.000 0.481 34 V N 4.867 124.433 119.914 -0.580 0.000 2.628 34 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 34 V C -0.665 174.805 176.094 -1.041 0.000 1.045 34 V CA -0.805 61.114 62.300 -0.635 0.000 0.905 34 V CB 1.245 32.731 31.823 -0.562 0.000 0.997 34 V HN 0.476 nan 8.190 nan 0.000 0.436 35 F N 3.110 122.767 119.950 -0.489 0.000 2.493 35 F HA 0.645 5.173 4.527 0.000 0.000 0.329 35 F C -0.548 175.017 175.800 -0.391 0.000 1.126 35 F CA -0.674 57.132 58.000 -0.324 0.000 0.937 35 F CB 1.478 40.404 39.000 -0.123 0.000 1.146 35 F HN 0.331 nan 8.300 nan 0.000 0.442 36 Y N 1.151 121.603 120.300 0.253 0.000 2.387 36 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 36 Y C 0.279 176.327 175.900 0.247 0.000 1.067 36 Y CA -0.815 57.432 58.100 0.245 0.000 1.114 36 Y CB 2.016 40.594 38.460 0.198 0.000 1.208 36 Y HN 0.585 nan 8.280 nan 0.000 0.458 37 S N 2.761 118.720 115.700 0.431 0.000 2.607 37 S HA 0.890 5.360 4.470 -0.000 0.000 0.273 37 S C -1.154 173.677 174.600 0.384 0.000 1.148 37 S CA -0.960 57.446 58.200 0.344 0.000 0.833 37 S CB 1.698 65.056 63.200 0.264 0.000 1.130 37 S HN 0.664 nan 8.310 nan 0.000 0.470 38 I N -0.773 119.988 120.570 0.317 0.000 2.647 38 I HA 0.858 5.028 4.170 -0.000 0.000 0.295 38 I C -0.454 175.846 176.117 0.304 0.000 1.078 38 I CA -0.726 60.749 61.300 0.292 0.000 1.048 38 I CB 2.269 40.368 38.000 0.165 0.000 1.239 38 I HN 0.880 nan 8.210 nan 0.000 0.421 39 T N 1.042 115.816 114.554 0.367 0.000 2.888 39 T HA 0.983 5.333 4.350 -0.000 0.000 0.288 39 T C 0.087 174.998 174.700 0.352 0.000 1.063 39 T CA -0.468 61.834 62.100 0.338 0.000 1.010 39 T CB 1.482 70.578 68.868 0.378 0.000 1.214 39 T HN 2.062 nan 8.240 nan 0.000 0.533 40 G N 0.215 109.204 108.800 0.315 0.000 2.497 40 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 40 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 40 G C -1.231 173.800 174.900 0.219 0.000 1.288 40 G CA -1.094 44.189 45.100 0.304 0.000 0.899 40 G HN 0.927 nan 8.290 nan 0.000 0.608 41 Q N 0.148 120.073 119.800 0.209 0.000 2.297 41 Q HA 0.429 4.769 4.340 -0.000 0.000 0.267 41 Q C 1.321 177.499 176.000 0.297 0.000 1.006 41 Q CA 1.160 57.086 55.803 0.205 0.000 0.896 41 Q CB 1.045 29.884 28.738 0.168 0.000 1.186 41 Q HN 2.340 nan 8.270 nan 0.000 0.392 42 G N 1.233 110.206 108.800 0.287 0.000 2.218 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 42 G C 0.328 175.381 174.900 0.255 0.000 0.994 42 G CA 0.191 45.488 45.100 0.328 0.000 0.637 42 G HN 0.738 nan 8.290 nan 0.000 0.505 43 A N 0.571 123.519 122.820 0.213 0.000 2.039 43 A HA 0.582 4.902 4.320 -0.000 0.000 0.205 43 A C 1.705 179.372 177.584 0.138 0.000 2.297 43 A CA 1.454 53.600 52.037 0.182 0.000 1.472 43 A CB -0.420 18.694 19.000 0.190 0.000 1.030 43 A HN 0.555 nan 8.150 nan 0.000 0.511 44 D N 0.528 121.012 120.400 0.139 0.000 2.289 44 D HA 0.024 4.664 4.640 -0.000 0.000 0.207 44 D C 0.834 177.187 176.300 0.090 0.000 0.966 44 D CA 1.558 55.621 54.000 0.106 0.000 0.868 44 D CB -0.633 40.227 40.800 0.099 0.000 0.943 44 D HN 0.457 nan 8.370 nan 0.000 0.514 45 T N -3.040 111.577 114.554 0.104 0.000 2.950 45 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 45 T C -2.958 171.800 174.700 0.097 0.000 1.035 45 T CA -2.308 59.845 62.100 0.090 0.000 1.028 45 T CB 1.782 70.704 68.868 0.091 0.000 1.109 45 T HN -0.302 nan 8.240 nan 0.000 0.514 46 P HA 0.151 nan 4.420 nan 0.000 0.264 46 P C -2.369 174.996 177.300 0.107 0.000 1.183 46 P CA -0.726 62.420 63.100 0.077 0.000 0.763 46 P CB -0.402 31.332 31.700 0.057 0.000 0.807 47 P HA 0.030 nan 4.420 nan 0.000 0.281 47 P C -0.448 176.899 177.300 0.080 0.000 1.286 47 P CA 0.116 63.269 63.100 0.089 0.000 0.772 47 P CB 0.325 32.085 31.700 0.099 0.000 0.862 48 V N 3.864 123.811 119.914 0.056 0.000 2.585 48 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 48 V C 1.758 177.867 176.094 0.024 0.000 1.035 48 V CA 1.467 63.798 62.300 0.051 0.000 1.084 48 V CB -0.293 31.555 31.823 0.042 0.000 0.953 48 V HN 1.004 nan 8.190 nan 0.000 0.483 49 G N 3.709 112.529 108.800 0.033 0.000 2.160 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 49 G C 0.559 175.406 174.900 -0.090 0.000 1.008 49 G CA 0.306 45.406 45.100 -0.000 0.000 0.724 49 G HN 0.665 nan 8.290 nan 0.000 0.514 50 V N -1.149 118.668 119.914 -0.161 0.000 2.343 50 V HA 0.116 4.236 4.120 -0.000 0.000 0.247 50 V C 1.248 176.899 176.094 -0.738 0.000 1.051 50 V CA 1.863 63.884 62.300 -0.464 0.000 1.036 50 V CB -0.397 31.077 31.823 -0.581 0.000 0.654 50 V HN 0.365 nan 8.190 nan 0.000 0.451 51 F N 0.030 119.912 119.950 -0.113 0.000 2.482 51 F HA 0.700 5.227 4.527 -0.000 0.000 0.331 51 F C -0.065 175.730 175.800 -0.008 0.000 1.115 51 F CA -1.138 56.817 58.000 -0.075 0.000 0.955 51 F CB 1.322 40.252 39.000 -0.117 0.000 1.136 51 F HN -0.051 nan 8.300 nan 0.000 0.452 52 I N 1.158 121.837 120.570 0.182 0.000 2.934 52 I HA 0.747 4.917 4.170 -0.000 0.000 0.306 52 I C -1.625 174.596 176.117 0.174 0.000 1.110 52 I CA -1.058 60.333 61.300 0.152 0.000 1.019 52 I CB 2.773 40.835 38.000 0.103 0.000 1.227 52 I HN 0.633 nan 8.210 nan 0.000 0.434 53 I N 2.205 122.880 120.570 0.175 0.000 2.545 53 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 53 I C -0.496 175.745 176.117 0.206 0.000 1.040 53 I CA -0.429 60.986 61.300 0.192 0.000 1.068 53 I CB 2.176 40.291 38.000 0.192 0.000 1.251 53 I HN 0.823 nan 8.210 nan 0.000 0.424 54 E N 6.475 126.812 120.200 0.227 0.000 2.223 54 E HA 0.133 4.483 4.350 -0.000 0.000 0.282 54 E C 0.866 177.627 176.600 0.268 0.000 1.046 54 E CA -0.159 56.379 56.400 0.230 0.000 0.857 54 E CB 0.984 30.838 29.700 0.257 0.000 1.055 54 E HN 0.577 nan 8.360 nan 0.000 0.409 55 R N 3.495 124.157 120.500 0.271 0.000 2.105 55 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 55 R C 1.207 177.729 176.300 0.371 0.000 1.135 55 R CA 1.998 58.301 56.100 0.338 0.000 0.967 55 R CB 0.207 30.691 30.300 0.306 0.000 0.861 55 R HN 0.660 nan 8.270 nan 0.000 0.442 56 E N -1.489 118.881 120.200 0.283 0.000 2.140 56 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 56 E C 1.665 178.378 176.600 0.188 0.000 0.973 56 E CA 1.473 57.972 56.400 0.166 0.000 0.829 56 E CB 0.355 30.135 29.700 0.133 0.000 0.781 56 E HN 0.473 nan 8.360 nan 0.000 0.466 57 T N -3.204 111.471 114.554 0.202 0.000 3.037 57 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 57 T C 1.593 176.223 174.700 -0.117 0.000 1.079 57 T CA 0.488 62.648 62.100 0.101 0.000 1.067 57 T CB 0.621 69.624 68.868 0.226 0.000 0.948 57 T HN 0.231 nan 8.240 nan 0.000 0.496 58 G N 0.797 109.548 108.800 -0.083 0.000 2.155 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 58 G C -0.119 174.621 174.900 -0.266 0.000 0.983 58 G CA -0.157 44.680 45.100 -0.438 0.000 0.676 58 G HN 0.662 nan 8.290 nan 0.000 0.528 59 W N -0.041 121.230 121.300 -0.048 0.000 2.605 59 W HA 0.556 5.216 4.660 -0.000 0.000 0.327 59 W C 0.745 177.267 176.519 0.006 0.000 1.332 59 W CA -0.989 56.342 57.345 -0.024 0.000 1.403 59 W CB 0.412 29.872 29.460 -0.000 0.000 1.452 59 W HN 0.234 nan 8.180 nan 0.000 0.503 60 L N 6.080 127.462 121.223 0.265 0.000 2.361 60 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 60 L C -0.382 176.641 176.870 0.254 0.000 1.113 60 L CA 0.209 55.167 54.840 0.198 0.000 0.849 60 L CB -0.049 42.062 42.059 0.086 0.000 1.155 60 L HN 0.289 nan 8.230 nan 0.000 0.452 61 K N 3.611 124.145 120.400 0.222 0.000 2.395 61 K HA 0.651 4.971 4.320 -0.000 0.000 0.247 61 K C -1.567 175.138 176.600 0.176 0.000 0.973 61 K CA -0.966 55.425 56.287 0.173 0.000 0.828 61 K CB 2.583 35.150 32.500 0.111 0.000 1.272 61 K HN 0.376 nan 8.250 nan 0.000 0.439 62 V N 1.962 121.945 119.914 0.115 0.000 2.435 62 V HA 0.189 4.309 4.120 -0.000 0.000 0.290 62 V C 0.741 176.854 176.094 0.032 0.000 1.030 62 V CA -0.081 62.179 62.300 -0.066 0.000 0.881 62 V CB 1.414 33.221 31.823 -0.027 0.000 0.983 62 V HN 1.010 nan 8.190 nan 0.000 0.445 63 T N 2.303 116.783 114.554 -0.124 0.000 3.081 63 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 63 T C 0.259 174.799 174.700 -0.267 0.000 1.100 63 T CA 0.613 62.679 62.100 -0.056 0.000 1.038 63 T CB -0.175 68.633 68.868 -0.100 0.000 0.962 63 T HN 0.870 nan 8.240 nan 0.000 0.516 64 E N 0.013 119.896 120.200 -0.529 0.000 2.423 64 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 64 E C -3.434 172.643 176.600 -0.871 0.000 1.030 64 E CA -2.840 52.957 56.400 -1.004 0.000 0.812 64 E CB 0.512 29.893 29.700 -0.531 0.000 1.313 64 E HN -0.085 nan 8.360 nan 0.000 0.456 65 P HA 0.104 nan 4.420 nan 0.000 0.268 65 P C -0.640 176.577 177.300 -0.138 0.000 1.204 65 P CA 0.072 63.024 63.100 -0.246 0.000 0.768 65 P CB 0.398 32.014 31.700 -0.140 0.000 0.842 66 L N 2.374 123.583 121.223 -0.023 0.000 2.416 66 L HA 0.505 4.845 4.340 -0.000 0.000 0.262 66 L C 0.518 177.419 176.870 0.051 0.000 1.093 66 L CA -0.273 54.588 54.840 0.036 0.000 0.801 66 L CB 0.651 42.781 42.059 0.117 0.000 1.191 66 L HN 0.290 nan 8.230 nan 0.000 0.459 67 D N 0.044 120.486 120.400 0.069 0.000 2.476 67 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 67 D C 0.588 176.920 176.300 0.053 0.000 1.291 67 D CA -0.518 53.511 54.000 0.047 0.000 0.939 67 D CB 1.505 42.319 40.800 0.024 0.000 1.221 67 D HN 0.420 nan 8.370 nan 0.000 0.567 68 R N 2.735 123.265 120.500 0.050 0.000 2.115 68 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 68 R C 1.656 177.963 176.300 0.012 0.000 1.133 68 R CA 2.151 58.272 56.100 0.036 0.000 0.935 68 R CB 0.019 30.337 30.300 0.031 0.000 0.853 68 R HN 0.558 nan 8.270 nan 0.000 0.433 69 E N -0.207 119.999 120.200 0.010 0.000 2.338 69 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 69 E C 1.959 178.555 176.600 -0.006 0.000 1.007 69 E CA 0.630 57.030 56.400 0.000 0.000 0.849 69 E CB 0.034 29.736 29.700 0.003 0.000 0.774 69 E HN 0.272 nan 8.360 nan 0.000 0.506 70 R N 0.168 120.667 120.500 -0.002 0.000 2.052 70 R HA 0.146 4.486 4.340 -0.000 0.000 0.224 70 R C 0.501 176.782 176.300 -0.032 0.000 1.165 70 R CA 0.885 56.980 56.100 -0.009 0.000 0.939 70 R CB 0.195 30.498 30.300 0.004 0.000 0.834 70 R HN 0.109 nan 8.270 nan 0.000 0.435 71 I N 0.014 120.557 120.570 -0.044 0.000 2.468 71 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 71 I C 0.354 176.386 176.117 -0.141 0.000 1.039 71 I CA -0.373 60.837 61.300 -0.151 0.000 1.074 71 I CB 2.099 39.934 38.000 -0.274 0.000 1.228 71 I HN 0.192 nan 8.210 nan 0.000 0.436 72 A N 4.010 126.748 122.820 -0.136 0.000 2.030 72 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 72 A C 0.828 178.357 177.584 -0.090 0.000 1.164 72 A CA 0.969 52.963 52.037 -0.073 0.000 0.697 72 A CB 0.057 19.028 19.000 -0.049 0.000 0.827 72 A HN 0.627 nan 8.150 nan 0.000 0.457 73 T N -1.696 112.723 114.554 -0.226 0.000 2.903 73 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 73 T C -1.523 172.941 174.700 -0.393 0.000 1.093 73 T CA -0.259 61.732 62.100 -0.183 0.000 1.002 73 T CB 1.336 70.139 68.868 -0.107 0.000 1.127 73 T HN 0.126 nan 8.240 nan 0.000 0.488 74 Y N 0.066 120.344 120.300 -0.037 0.000 2.433 74 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 74 Y C 0.110 175.908 175.900 -0.170 0.000 1.026 74 Y CA -0.961 57.103 58.100 -0.060 0.000 1.037 74 Y CB 2.180 40.615 38.460 -0.041 0.000 1.245 74 Y HN 0.537 nan 8.280 nan 0.000 0.443 75 T N 5.469 120.018 114.554 -0.009 0.000 2.801 75 T HA 0.602 4.952 4.350 -0.000 0.000 0.306 75 T C -0.233 174.296 174.700 -0.286 0.000 1.020 75 T CA -0.495 61.486 62.100 -0.199 0.000 0.948 75 T CB -0.085 68.698 68.868 -0.141 0.000 0.962 75 T HN 0.357 nan 8.240 nan 0.000 0.465 76 L N 2.455 123.395 121.223 -0.471 0.000 2.304 76 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 76 L C -0.944 175.434 176.870 -0.820 0.000 1.010 76 L CA -1.243 53.349 54.840 -0.413 0.000 0.813 76 L CB 1.313 43.187 42.059 -0.307 0.000 1.315 76 L HN 0.489 nan 8.230 nan 0.000 0.445 77 F N -0.504 119.384 119.950 -0.104 0.000 2.585 77 F HA 0.308 4.835 4.527 0.000 0.000 0.319 77 F C 0.078 175.680 175.800 -0.330 0.000 1.165 77 F CA -0.703 57.170 58.000 -0.211 0.000 0.949 77 F CB 2.091 41.005 39.000 -0.144 0.000 1.218 77 F HN 0.345 nan 8.300 nan 0.000 0.453 78 S N 2.606 118.137 115.700 -0.281 0.000 2.562 78 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 78 S C -0.917 173.569 174.600 -0.191 0.000 1.281 78 S CA -0.587 57.467 58.200 -0.242 0.000 1.045 78 S CB 0.826 63.746 63.200 -0.467 0.000 0.962 78 S HN 0.626 nan 8.310 nan 0.000 0.503 79 H N 0.388 119.727 119.070 0.448 0.000 2.717 79 H HA 0.703 5.259 4.556 -0.000 0.000 0.366 79 H C -0.783 174.849 175.328 0.507 0.000 1.132 79 H CA -0.769 55.568 56.048 0.482 0.000 1.180 79 H CB 2.050 31.973 29.762 0.269 0.000 1.678 79 H HN 0.916 nan 8.280 nan 0.000 0.537 80 A N 2.556 125.600 122.820 0.374 0.000 2.357 80 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 80 A C -0.333 177.225 177.584 -0.043 0.000 1.121 80 A CA -0.646 51.392 52.037 0.001 0.000 0.742 80 A CB 0.825 19.621 19.000 -0.339 0.000 1.181 80 A HN 0.456 nan 8.150 nan 0.000 0.454 81 V N 0.873 120.766 119.914 -0.036 0.000 2.960 81 V HA 0.937 5.057 4.120 -0.000 0.000 0.315 81 V C 0.292 176.420 176.094 0.056 0.000 1.087 81 V CA -0.079 62.230 62.300 0.014 0.000 0.982 81 V CB 1.427 33.278 31.823 0.048 0.000 1.039 81 V HN 1.337 nan 8.190 nan 0.000 0.437 82 S N 1.657 117.394 115.700 0.061 0.000 2.671 82 S HA 0.323 4.793 4.470 -0.000 0.000 0.272 82 S C 1.150 175.888 174.600 0.230 0.000 1.174 82 S CA 0.232 58.498 58.200 0.111 0.000 1.004 82 S CB 0.913 64.133 63.200 0.033 0.000 1.077 82 S HN 1.014 nan 8.310 nan 0.000 0.553 83 S N 1.027 116.882 115.700 0.258 0.000 2.419 83 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 83 S C 1.094 175.689 174.600 -0.008 0.000 1.016 83 S CA 1.549 59.849 58.200 0.165 0.000 0.974 83 S CB -0.865 62.442 63.200 0.178 0.000 0.786 83 S HN 0.794 nan 8.310 nan 0.000 0.492 84 N N 0.632 119.338 118.700 0.010 0.000 2.370 84 N HA 0.301 5.041 4.740 -0.000 0.000 0.198 84 N C 1.076 176.569 175.510 -0.028 0.000 1.156 84 N CA 0.372 53.412 53.050 -0.017 0.000 0.839 84 N CB 0.261 38.745 38.487 -0.006 0.000 0.989 84 N HN 0.387 nan 8.380 nan 0.000 0.468 85 G N 1.243 110.021 108.800 -0.035 0.000 2.175 85 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 85 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 85 G C -0.160 174.731 174.900 -0.016 0.000 0.979 85 G CA 0.578 45.657 45.100 -0.036 0.000 0.663 85 G HN 0.672 nan 8.290 nan 0.000 0.533 86 N N -0.073 118.622 118.700 -0.008 0.000 2.472 86 N HA 0.615 5.355 4.740 -0.000 0.000 0.277 86 N C 0.240 175.747 175.510 -0.004 0.000 1.081 86 N CA 0.094 53.140 53.050 -0.006 0.000 0.973 86 N CB 1.577 40.058 38.487 -0.010 0.000 1.105 86 N HN 0.742 nan 8.380 nan 0.000 0.470 87 A N 2.049 124.872 122.820 0.005 0.000 2.505 87 A HA 0.167 4.487 4.320 -0.000 0.000 0.271 87 A C 1.304 178.873 177.584 -0.025 0.000 1.112 87 A CA -0.481 51.565 52.037 0.014 0.000 0.781 87 A CB -0.483 18.549 19.000 0.053 0.000 1.059 87 A HN 0.967 nan 8.150 nan 0.000 0.508 88 V N -0.569 119.301 119.914 -0.073 0.000 3.406 88 V HA 0.199 4.319 4.120 -0.000 0.000 0.263 88 V C 0.308 176.287 176.094 -0.192 0.000 1.172 88 V CA 0.730 62.955 62.300 -0.125 0.000 1.140 88 V CB -0.699 31.034 31.823 -0.151 0.000 0.784 88 V HN 0.667 nan 8.190 nan 0.000 0.467 89 E N 0.202 120.283 120.200 -0.198 0.000 2.393 89 E HA 0.436 4.786 4.350 -0.000 0.000 0.273 89 E C -1.451 175.174 176.600 0.042 0.000 0.918 89 E CA -0.686 55.576 56.400 -0.231 0.000 0.773 89 E CB 1.789 31.030 29.700 -0.765 0.000 1.275 89 E HN 0.249 nan 8.360 nan 0.000 0.451 90 D N 2.115 122.596 120.400 0.135 0.000 2.389 90 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 90 D C -2.196 174.330 176.300 0.377 0.000 1.128 90 D CA -1.227 52.898 54.000 0.209 0.000 0.884 90 D CB 0.635 41.540 40.800 0.175 0.000 1.194 90 D HN -0.084 nan 8.370 nan 0.000 0.441 91 P HA -0.012 nan 4.420 nan 0.000 0.262 91 P C -0.243 177.166 177.300 0.181 0.000 1.182 91 P CA -0.068 63.164 63.100 0.220 0.000 0.761 91 P CB 0.394 32.154 31.700 0.100 0.000 0.795 92 M N 3.003 122.581 119.600 -0.036 0.000 2.129 92 M HA 0.202 4.682 4.480 -0.000 0.000 0.348 92 M C -0.020 176.163 176.300 -0.195 0.000 1.116 92 M CA -0.574 54.589 55.300 -0.228 0.000 1.022 92 M CB 0.428 32.543 32.600 -0.809 0.000 1.599 92 M HN 0.222 nan 8.290 nan 0.000 0.449 93 E N 5.148 125.287 120.200 -0.103 0.000 2.344 93 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 93 E C -1.223 175.148 176.600 -0.382 0.000 1.021 93 E CA -0.102 56.081 56.400 -0.360 0.000 0.887 93 E CB 0.403 29.995 29.700 -0.180 0.000 0.997 93 E HN 0.740 nan 8.360 nan 0.000 0.429 94 I N 3.408 123.692 120.570 -0.478 0.000 2.542 94 I HA 0.253 4.423 4.170 -0.000 0.000 0.278 94 I C -0.829 175.086 176.117 -0.336 0.000 1.069 94 I CA -0.851 60.231 61.300 -0.363 0.000 1.100 94 I CB 1.139 38.920 38.000 -0.364 0.000 1.204 94 I HN 0.334 nan 8.210 nan 0.000 0.470 95 L N 6.926 128.001 121.223 -0.247 0.000 2.342 95 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 95 L C -0.432 176.353 176.870 -0.143 0.000 1.095 95 L CA -0.003 54.728 54.840 -0.181 0.000 0.843 95 L CB 0.729 42.709 42.059 -0.131 0.000 1.201 95 L HN 0.682 nan 8.230 nan 0.000 0.445 96 I N 4.695 125.184 120.570 -0.135 0.000 2.325 96 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 96 I C 0.263 176.402 176.117 0.037 0.000 1.019 96 I CA -0.092 61.158 61.300 -0.084 0.000 1.302 96 I CB 1.516 39.378 38.000 -0.229 0.000 1.401 96 I HN 0.519 nan 8.210 nan 0.000 0.485 97 T N 5.896 120.471 114.554 0.036 0.000 2.794 97 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 97 T C -0.108 174.647 174.700 0.093 0.000 0.987 97 T CA -0.477 61.654 62.100 0.053 0.000 0.993 97 T CB 1.617 70.494 68.868 0.016 0.000 0.939 97 T HN 0.149 nan 8.240 nan 0.000 0.449 98 V N 5.163 125.149 119.914 0.120 0.000 2.389 98 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 98 V C 1.143 177.284 176.094 0.078 0.000 1.049 98 V CA -0.549 61.832 62.300 0.135 0.000 0.932 98 V CB 0.171 32.099 31.823 0.174 0.000 1.011 98 V HN 1.108 nan 8.190 nan 0.000 0.475 99 T N 0.398 114.994 114.554 0.069 0.000 2.884 99 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 99 T C 0.811 175.538 174.700 0.044 0.000 0.976 99 T CA -0.663 61.464 62.100 0.046 0.000 0.956 99 T CB 1.211 70.102 68.868 0.038 0.000 1.113 99 T HN 0.508 nan 8.240 nan 0.000 0.554 100 D N 0.956 121.375 120.400 0.033 0.000 2.219 100 D HA 0.185 4.825 4.640 -0.000 0.000 0.205 100 D C 1.144 177.463 176.300 0.032 0.000 0.970 100 D CA 1.700 55.718 54.000 0.029 0.000 0.851 100 D CB 0.062 40.875 40.800 0.021 0.000 0.943 100 D HN 0.867 nan 8.370 nan 0.000 0.488 101 Q N 0.000 119.820 119.800 0.033 0.000 2.315 101 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 101 Q CA 0.000 nan 55.803 nan 0.000 1.022 101 Q CB 0.000 nan 28.738 nan 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481