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 3oi3_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.626 174.700 -0.124 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 4 A N 1.762 124.461 122.820 -0.202 0.000 2.249 4 A HA 0.312 4.632 4.320 0.000 0.000 0.157 4 A C 0.589 177.868 177.584 -0.508 0.000 1.879 4 A CA -0.167 51.637 52.037 -0.389 0.000 1.424 4 A CB -0.343 18.340 19.000 -0.528 0.000 1.616 4 A HN 0.658 nan 8.150 nan 0.000 0.377 5 Y N 1.421 121.634 120.300 -0.145 0.000 2.519 5 Y HA 0.121 4.671 4.550 0.000 0.000 0.311 5 Y C 1.293 177.127 175.900 -0.110 0.000 1.207 5 Y CA 0.577 58.586 58.100 -0.151 0.000 1.289 5 Y CB 0.116 38.499 38.460 -0.127 0.000 1.059 5 Y HN 0.255 nan 8.280 nan 0.000 0.507 6 D N -1.377 118.985 120.400 -0.064 0.000 2.380 6 D HA 0.006 4.646 4.640 0.000 0.000 0.212 6 D C 2.065 178.301 176.300 -0.107 0.000 1.021 6 D CA 0.572 54.529 54.000 -0.073 0.000 0.884 6 D CB 0.329 41.071 40.800 -0.097 0.000 1.001 6 D HN 0.182 nan 8.370 nan 0.000 0.506 7 V N 1.318 121.160 119.914 -0.120 0.000 2.591 7 V HA -0.006 4.114 4.120 0.000 0.000 0.249 7 V C 1.303 177.383 176.094 -0.024 0.000 1.053 7 V CA 0.816 63.074 62.300 -0.070 0.000 1.068 7 V CB 0.177 31.942 31.823 -0.098 0.000 0.689 7 V HN 0.084 nan 8.190 nan 0.000 0.462 8 I N -0.030 120.488 120.570 -0.088 0.000 2.392 8 I HA 0.273 4.443 4.170 0.000 0.000 0.295 8 I C 0.442 176.580 176.117 0.035 0.000 0.985 8 I CA -0.064 61.186 61.300 -0.083 0.000 1.221 8 I CB 1.732 39.547 38.000 -0.309 0.000 1.366 8 I HN 0.078 nan 8.210 nan 0.000 0.467 9 L N 5.035 126.350 121.223 0.155 0.000 2.730 9 L HA 0.559 4.899 4.340 0.000 0.000 0.236 9 L C 0.399 177.440 176.870 0.285 0.000 1.061 9 L CA 0.150 55.117 54.840 0.211 0.000 0.898 9 L CB 0.576 42.779 42.059 0.241 0.000 1.270 9 L HN 0.750 nan 8.230 nan 0.000 0.500 10 A N -0.560 122.507 122.820 0.412 0.000 2.590 10 A HA 0.642 4.962 4.320 0.000 0.000 0.294 10 A C -2.947 174.971 177.584 0.558 0.000 1.046 10 A CA -0.804 51.517 52.037 0.473 0.000 0.684 10 A CB 0.612 19.925 19.000 0.522 0.000 1.279 10 A HN -0.225 nan 8.150 nan 0.000 0.415 11 P HA 0.341 nan 4.420 nan 0.000 0.279 11 P C -0.172 177.270 177.300 0.237 0.000 1.239 11 P CA -0.185 63.157 63.100 0.403 0.000 0.789 11 P CB 1.210 33.133 31.700 0.370 0.000 0.933 12 V N 5.317 125.187 119.914 -0.074 0.000 2.455 12 V HA 0.171 4.291 4.120 0.000 0.000 0.273 12 V C -0.468 175.626 176.094 0.001 0.000 1.045 12 V CA -0.237 61.922 62.300 -0.236 0.000 0.976 12 V CB -0.722 30.646 31.823 -0.758 0.000 0.993 12 V HN 0.262 nan 8.190 nan 0.000 0.475 13 L N 8.248 129.560 121.223 0.149 0.000 2.270 13 L HA 0.643 4.983 4.340 0.000 0.000 0.286 13 L C -0.011 176.798 176.870 -0.102 0.000 1.059 13 L CA 0.004 54.899 54.840 0.091 0.000 0.839 13 L CB 0.695 42.889 42.059 0.226 0.000 1.221 13 L HN 0.891 nan 8.230 nan 0.000 0.431 14 S N -0.322 115.049 115.700 -0.548 0.000 2.558 14 S HA 0.222 4.692 4.470 0.000 0.000 0.277 14 S C 0.261 174.317 174.600 -0.906 0.000 1.143 14 S CA -0.865 57.038 58.200 -0.495 0.000 0.865 14 S CB 2.055 65.114 63.200 -0.235 0.000 1.102 14 S HN 0.486 nan 8.310 nan 0.000 0.454 15 E N 1.464 121.387 120.200 -0.463 0.000 2.147 15 E HA -0.199 4.151 4.350 0.000 0.000 0.199 15 E C 1.712 178.157 176.600 -0.258 0.000 1.005 15 E CA 2.050 58.295 56.400 -0.259 0.000 0.810 15 E CB -0.127 29.535 29.700 -0.064 0.000 0.736 15 E HN 0.693 nan 8.360 nan 0.000 0.460 16 K N -0.439 119.824 120.400 -0.228 0.000 2.057 16 K HA -0.120 4.200 4.320 0.000 0.000 0.207 16 K C 1.977 178.497 176.600 -0.135 0.000 1.049 16 K CA 1.252 57.457 56.287 -0.137 0.000 0.931 16 K CB -0.213 32.224 32.500 -0.106 0.000 0.714 16 K HN 0.158 nan 8.250 nan 0.000 0.440 17 A N 0.430 123.097 122.820 -0.256 0.000 1.865 17 A HA -0.199 4.121 4.320 0.000 0.000 0.217 17 A C 1.987 179.702 177.584 0.218 0.000 1.191 17 A CA 1.753 53.731 52.037 -0.099 0.000 0.623 17 A CB -1.085 17.789 19.000 -0.210 0.000 0.826 17 A HN 0.426 nan 8.150 nan 0.000 0.444 18 Y N -0.150 120.157 120.300 0.013 0.000 2.128 18 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 18 Y C 2.956 178.819 175.900 -0.061 0.000 1.154 18 Y CA 0.124 58.003 58.100 -0.368 0.000 1.149 18 Y CB -1.597 36.559 38.460 -0.506 0.000 0.976 18 Y HN 0.329 nan 8.280 nan 0.000 0.505 19 A N 0.571 123.454 122.820 0.104 0.000 2.038 19 A HA -0.290 4.030 4.320 0.000 0.000 0.224 19 A C 2.625 180.299 177.584 0.150 0.000 1.190 19 A CA 2.333 54.421 52.037 0.085 0.000 0.668 19 A CB -1.517 17.503 19.000 0.032 0.000 0.820 19 A HN 0.541 nan 8.150 nan 0.000 0.474 20 G N -1.983 106.972 108.800 0.257 0.000 2.426 20 G HA2 0.078 4.038 3.960 0.000 0.000 0.214 20 G HA3 0.078 4.038 3.960 0.000 0.000 0.214 20 G C 1.224 176.287 174.900 0.273 0.000 1.156 20 G CA 0.777 46.007 45.100 0.217 0.000 0.802 20 G HN 0.411 nan 8.290 nan 0.000 0.534 21 F N 2.229 122.203 119.950 0.041 0.000 2.091 21 F HA -0.054 4.473 4.527 0.000 0.000 0.299 21 F C 3.060 178.875 175.800 0.025 0.000 1.103 21 F CA 0.423 58.448 58.000 0.042 0.000 1.228 21 F CB -1.165 37.802 39.000 -0.055 0.000 0.984 21 F HN 0.258 nan 8.300 nan 0.000 0.477 22 A N -1.063 121.890 122.820 0.222 0.000 1.920 22 A HA -0.310 4.010 4.320 0.000 0.000 0.229 22 A C 1.634 179.269 177.584 0.085 0.000 1.516 22 A CA 2.596 54.699 52.037 0.111 0.000 0.714 22 A CB -0.858 18.189 19.000 0.077 0.000 0.845 22 A HN 0.430 nan 8.150 nan 0.000 0.493 23 E N -2.859 117.389 120.200 0.080 0.000 2.989 23 E HA 0.511 4.861 4.350 0.000 0.000 0.182 23 E C 0.740 177.362 176.600 0.037 0.000 0.730 23 E CA 0.066 56.495 56.400 0.049 0.000 1.204 23 E CB -0.243 29.477 29.700 0.032 0.000 1.863 23 E HN 0.454 nan 8.360 nan 0.000 0.366 24 G N 2.646 111.455 108.800 0.014 0.000 2.498 24 G HA2 -0.144 3.816 3.960 0.000 0.000 0.295 24 G HA3 -0.144 3.816 3.960 0.000 0.000 0.295 24 G C 0.358 175.239 174.900 -0.031 0.000 0.657 24 G CA 1.113 46.208 45.100 -0.009 0.000 1.702 24 G HN 0.385 nan 8.290 nan 0.000 0.369 25 K N 0.543 120.916 120.400 -0.045 0.000 2.716 25 K HA -0.238 4.082 4.320 0.000 0.000 0.122 25 K C 0.665 177.176 176.600 -0.149 0.000 1.284 25 K CA 2.125 58.343 56.287 -0.115 0.000 0.856 25 K CB -0.525 31.824 32.500 -0.252 0.000 0.491 25 K HN 0.876 nan 8.250 nan 0.000 1.061 26 Y N -4.154 115.847 120.300 -0.498 0.000 2.876 26 Y HA 0.637 5.187 4.550 0.000 0.000 0.317 26 Y C -0.047 175.493 175.900 -0.601 0.000 1.369 26 Y CA -0.457 57.305 58.100 -0.563 0.000 1.101 26 Y CB 0.865 38.770 38.460 -0.925 0.000 1.346 26 Y HN 0.554 nan 8.280 nan 0.000 0.505 27 T N 0.091 114.370 114.554 -0.458 0.000 2.885 27 T HA 0.750 5.100 4.350 0.000 0.000 0.285 27 T C -1.607 172.687 174.700 -0.676 0.000 1.019 27 T CA -0.521 61.282 62.100 -0.495 0.000 1.010 27 T CB 0.397 69.084 68.868 -0.302 0.000 1.022 27 T HN 0.445 nan 8.240 nan 0.000 0.466 28 F N 0.741 120.586 119.950 -0.176 0.000 2.579 28 F HA 0.583 5.110 4.527 0.000 0.000 0.324 28 F C -0.477 175.192 175.800 -0.219 0.000 1.058 28 F CA -1.686 56.235 58.000 -0.132 0.000 0.944 28 F CB 1.029 40.049 39.000 0.033 0.000 1.245 28 F HN 0.603 nan 8.300 nan 0.000 0.477 29 W N 2.369 123.829 121.300 0.266 0.000 2.591 29 W HA 0.438 5.098 4.660 0.000 0.000 0.330 29 W C -0.338 176.278 176.519 0.161 0.000 1.435 29 W CA -0.446 56.998 57.345 0.165 0.000 1.350 29 W CB -0.210 29.331 29.460 0.135 0.000 1.434 29 W HN 0.126 nan 8.180 nan 0.000 0.553 30 V N 1.808 121.907 119.914 0.308 0.000 3.463 30 V HA 0.209 4.329 4.120 0.000 0.000 0.302 30 V C -0.074 176.145 176.094 0.208 0.000 1.097 30 V CA -1.047 61.375 62.300 0.202 0.000 1.003 30 V CB 0.665 32.556 31.823 0.114 0.000 1.229 30 V HN 0.365 nan 8.190 nan 0.000 0.444 31 H N 2.109 121.217 119.070 0.063 0.000 2.580 31 H HA 0.300 4.856 4.556 0.000 0.000 0.322 31 H C -1.856 173.496 175.328 0.040 0.000 1.082 31 H CA -1.566 54.513 56.048 0.051 0.000 1.383 31 H CB 1.486 31.266 29.762 0.029 0.000 1.450 31 H HN 0.244 nan 8.280 nan 0.000 0.505 32 P HA -0.268 nan 4.420 nan 0.000 0.218 32 P C -0.098 177.130 177.300 -0.120 0.000 1.165 32 P CA 2.106 65.051 63.100 -0.259 0.000 0.922 32 P CB 0.180 31.703 31.700 -0.296 0.000 0.794 33 K N -1.967 118.315 120.400 -0.197 0.000 2.632 33 K HA 0.558 4.878 4.320 0.000 0.000 0.267 33 K C 1.037 177.743 176.600 0.176 0.000 1.028 33 K CA -0.219 56.105 56.287 0.061 0.000 1.045 33 K CB -0.284 32.269 32.500 0.088 0.000 1.400 33 K HN -0.004 nan 8.250 nan 0.000 0.522 34 A N -0.258 122.655 122.820 0.156 0.000 2.985 34 A HA -0.276 4.044 4.320 0.000 0.000 0.276 34 A C 1.736 179.378 177.584 0.097 0.000 1.270 34 A CA 2.335 54.446 52.037 0.123 0.000 0.982 34 A CB -2.613 16.470 19.000 0.138 0.000 0.977 34 A HN 0.950 nan 8.150 nan 0.000 0.682 35 T N 0.086 114.692 114.554 0.087 0.000 2.714 35 T HA -0.228 4.122 4.350 0.000 0.000 0.268 35 T C 0.930 175.648 174.700 0.031 0.000 1.036 35 T CA 2.116 64.240 62.100 0.040 0.000 1.148 35 T CB -0.828 68.044 68.868 0.006 0.000 0.856 35 T HN 1.673 nan 8.240 nan 0.000 0.462 36 K N 1.967 122.390 120.400 0.037 0.000 2.359 36 K HA -0.121 4.199 4.320 0.000 0.000 0.242 36 K C 0.617 177.223 176.600 0.010 0.000 1.098 36 K CA 1.034 57.336 56.287 0.023 0.000 1.164 36 K CB -1.344 31.167 32.500 0.018 0.000 0.720 36 K HN 0.090 nan 8.250 nan 0.000 0.500 37 T N 2.346 116.905 114.554 0.009 0.000 2.932 37 T HA -0.152 4.198 4.350 0.000 0.000 0.269 37 T C 0.303 174.998 174.700 -0.008 0.000 1.131 37 T CA 1.558 63.659 62.100 0.001 0.000 1.107 37 T CB -0.351 68.518 68.868 0.003 0.000 0.824 37 T HN 0.630 nan 8.240 nan 0.000 0.552 38 E N 1.628 121.822 120.200 -0.010 0.000 2.441 38 E HA 0.039 4.390 4.350 0.000 0.000 0.210 38 E C 1.430 178.008 176.600 -0.035 0.000 1.306 38 E CA -0.005 56.382 56.400 -0.022 0.000 1.307 38 E CB -1.004 28.684 29.700 -0.021 0.000 1.297 38 E HN 0.716 nan 8.360 nan 0.000 0.440 39 I N -1.907 118.642 120.570 -0.034 0.000 3.812 39 I HA 0.032 4.202 4.170 0.000 0.000 0.320 39 I C 1.666 177.746 176.117 -0.062 0.000 1.276 39 I CA -0.078 61.188 61.300 -0.056 0.000 1.164 39 I CB 0.023 38.001 38.000 -0.037 0.000 1.009 39 I HN -0.065 nan 8.210 nan 0.000 0.431 40 K N 3.386 123.760 120.400 -0.044 0.000 1.963 40 K HA -0.210 4.110 4.320 0.000 0.000 0.216 40 K C 1.480 178.042 176.600 -0.064 0.000 1.045 40 K CA 2.334 58.597 56.287 -0.040 0.000 0.954 40 K CB -0.865 31.620 32.500 -0.026 0.000 0.732 40 K HN 0.421 nan 8.250 nan 0.000 0.442 41 N N 0.798 119.458 118.700 -0.065 0.000 2.609 41 N HA -0.056 4.684 4.740 0.000 0.000 0.190 41 N C 1.307 176.738 175.510 -0.132 0.000 1.157 41 N CA 1.012 54.012 53.050 -0.083 0.000 0.918 41 N CB 0.048 38.495 38.487 -0.066 0.000 0.978 41 N HN 0.455 nan 8.380 nan 0.000 0.448 42 A N 0.087 122.818 122.820 -0.148 0.000 1.911 42 A HA 0.139 4.459 4.320 0.000 0.000 0.212 42 A C 2.214 179.622 177.584 -0.293 0.000 1.189 42 A CA 0.644 52.546 52.037 -0.225 0.000 0.639 42 A CB -0.589 18.297 19.000 -0.191 0.000 0.839 42 A HN 0.150 nan 8.150 nan 0.000 0.449 43 V N 1.490 121.271 119.914 -0.221 0.000 2.261 43 V HA -0.285 3.836 4.120 0.000 0.000 0.246 43 V C 2.673 178.665 176.094 -0.170 0.000 1.047 43 V CA 2.435 64.601 62.300 -0.222 0.000 1.015 43 V CB -0.834 30.954 31.823 -0.059 0.000 0.642 43 V HN 0.886 nan 8.190 nan 0.000 0.446 44 E N 0.791 120.934 120.200 -0.095 0.000 2.106 44 E HA -0.207 4.143 4.350 0.000 0.000 0.192 44 E C 1.692 178.241 176.600 -0.084 0.000 0.984 44 E CA 1.575 57.949 56.400 -0.044 0.000 0.806 44 E CB -0.729 28.959 29.700 -0.020 0.000 0.750 44 E HN 0.645 nan 8.360 nan 0.000 0.458 45 T N -2.192 112.273 114.554 -0.148 0.000 3.565 45 T HA 0.493 4.843 4.350 0.000 0.000 0.248 45 T C 0.752 175.313 174.700 -0.232 0.000 1.033 45 T CA 0.232 62.239 62.100 -0.155 0.000 0.952 45 T CB 0.470 69.243 68.868 -0.158 0.000 1.072 45 T HN 0.322 nan 8.240 nan 0.000 0.609 46 A N -0.055 122.612 122.820 -0.256 0.000 2.414 46 A HA 0.487 4.807 4.320 0.000 0.000 0.165 46 A C 0.842 178.184 177.584 -0.404 0.000 1.718 46 A CA -0.413 51.406 52.037 -0.365 0.000 1.268 46 A CB 0.142 18.700 19.000 -0.738 0.000 1.547 46 A HN 0.525 nan 8.150 nan 0.000 0.462 47 F N 1.070 121.021 119.950 0.002 0.000 2.791 47 F HA 0.304 4.831 4.527 0.000 0.000 0.316 47 F C 0.090 175.901 175.800 0.018 0.000 1.134 47 F CA -0.580 57.433 58.000 0.021 0.000 1.222 47 F CB 0.626 39.632 39.000 0.010 0.000 1.034 47 F HN -0.067 nan 8.300 nan 0.000 0.516 48 K N 2.107 122.594 120.400 0.145 0.000 4.462 48 K HA -0.168 4.152 4.320 0.000 0.000 0.278 48 K C -0.548 176.107 176.600 0.091 0.000 0.789 48 K CA 0.326 56.667 56.287 0.090 0.000 0.765 48 K CB -1.215 31.334 32.500 0.082 0.000 1.839 48 K HN 0.294 nan 8.250 nan 0.000 0.418 49 V N -2.013 117.948 119.914 0.078 0.000 3.084 49 V HA 0.527 4.647 4.120 0.000 0.000 0.311 49 V C -0.402 175.711 176.094 0.032 0.000 1.311 49 V CA -1.099 61.238 62.300 0.061 0.000 1.062 49 V CB 2.168 34.038 31.823 0.079 0.000 1.113 49 V HN 0.315 nan 8.190 nan 0.000 0.468 50 K N 0.658 121.071 120.400 0.021 0.000 2.753 50 K HA 0.554 4.875 4.320 0.000 0.000 0.185 50 K C -1.280 175.322 176.600 0.003 0.000 1.071 50 K CA -0.387 55.905 56.287 0.009 0.000 0.999 50 K CB 1.210 33.714 32.500 0.008 0.000 1.244 50 K HN 0.598 nan 8.250 nan 0.000 0.594 51 V N 3.790 123.704 119.914 0.001 0.000 2.475 51 V HA -0.056 4.064 4.120 0.000 0.000 0.292 51 V C 1.196 177.286 176.094 -0.008 0.000 1.003 51 V CA 0.183 62.481 62.300 -0.004 0.000 1.120 51 V CB 0.961 32.780 31.823 -0.006 0.000 0.937 51 V HN 0.523 nan 8.190 nan 0.000 0.476 52 V N 4.018 123.926 119.914 -0.010 0.000 2.949 52 V HA 0.171 4.291 4.120 0.000 0.000 0.245 52 V C 0.663 176.751 176.094 -0.010 0.000 1.086 52 V CA 1.004 63.298 62.300 -0.009 0.000 1.097 52 V CB 0.073 31.891 31.823 -0.007 0.000 0.762 52 V HN 0.917 nan 8.190 nan 0.000 0.470 53 K N 0.223 120.615 120.400 -0.013 0.000 2.523 53 K HA 0.594 4.914 4.320 0.000 0.000 0.257 53 K C -2.109 174.481 176.600 -0.016 0.000 0.932 53 K CA -0.421 55.858 56.287 -0.013 0.000 0.812 53 K CB 2.834 35.327 32.500 -0.012 0.000 1.326 53 K HN -0.078 nan 8.250 nan 0.000 0.433 54 V N 3.089 122.996 119.914 -0.012 0.000 2.540 54 V HA 0.438 4.558 4.120 0.000 0.000 0.302 54 V C -0.576 175.510 176.094 -0.013 0.000 1.035 54 V CA -0.913 61.379 62.300 -0.013 0.000 0.873 54 V CB 1.693 33.512 31.823 -0.007 0.000 0.992 54 V HN 0.819 nan 8.190 nan 0.000 0.428 55 N N 2.002 120.690 118.700 -0.020 0.000 2.319 55 N HA 0.771 5.511 4.740 0.000 0.000 0.305 55 N C -0.844 174.652 175.510 -0.022 0.000 1.103 55 N CA -0.456 52.583 53.050 -0.018 0.000 0.815 55 N CB 2.705 41.179 38.487 -0.023 0.000 1.288 55 N HN 0.827 nan 8.380 nan 0.000 0.493 56 T N -0.712 113.833 114.554 -0.015 0.000 2.916 56 T HA 0.662 5.012 4.350 0.000 0.000 0.298 56 T C -1.156 173.537 174.700 -0.011 0.000 1.031 56 T CA -0.714 61.371 62.100 -0.025 0.000 0.993 56 T CB 1.241 70.094 68.868 -0.024 0.000 1.045 56 T HN 0.106 nan 8.240 nan 0.000 0.454 57 L N 2.072 123.277 121.223 -0.030 0.000 2.409 57 L HA 0.555 4.895 4.340 0.000 0.000 0.262 57 L C 0.028 176.884 176.870 -0.022 0.000 0.992 57 L CA -0.858 53.994 54.840 0.021 0.000 0.817 57 L CB 1.728 43.808 42.059 0.035 0.000 1.350 57 L HN 0.752 nan 8.230 nan 0.000 0.411 58 H N 0.345 119.456 119.070 0.070 0.000 2.488 58 H HA 0.747 5.303 4.556 0.000 0.000 0.347 58 H C -0.075 175.317 175.328 0.106 0.000 1.174 58 H CA -0.159 55.939 56.048 0.083 0.000 1.307 58 H CB 2.591 32.383 29.762 0.051 0.000 1.517 58 H HN 0.537 nan 8.280 nan 0.000 0.554 59 V N -0.070 119.981 119.914 0.228 0.000 7.022 59 V HA 0.483 4.603 4.120 0.000 0.000 0.242 59 V C -0.002 176.158 176.094 0.109 0.000 1.627 59 V CA -0.986 61.419 62.300 0.174 0.000 0.737 59 V CB -0.049 31.913 31.823 0.232 0.000 1.827 59 V HN 0.621 nan 8.190 nan 0.000 0.336 60 R N 0.646 121.183 120.500 0.062 0.000 3.215 60 R HA 0.242 4.582 4.340 0.000 0.000 0.268 60 R C 0.063 176.384 176.300 0.034 0.000 0.907 60 R CA 1.375 57.487 56.100 0.021 0.000 0.921 60 R CB -1.685 28.608 30.300 -0.012 0.000 1.117 60 R HN 2.026 nan 8.270 nan 0.000 0.314 61 G N -0.303 108.508 108.800 0.017 0.000 2.490 61 G HA2 0.514 4.474 3.960 0.000 0.000 0.308 61 G HA3 0.514 4.474 3.960 0.000 0.000 0.308 61 G C -1.541 173.340 174.900 -0.033 0.000 1.286 61 G CA -0.881 44.215 45.100 -0.007 0.000 0.825 61 G HN 0.284 nan 8.290 nan 0.000 0.479 62 K N 1.207 121.563 120.400 -0.073 0.000 2.484 62 K HA 0.322 4.642 4.320 0.000 0.000 0.226 62 K C -0.100 176.455 176.600 -0.074 0.000 1.031 62 K CA -0.402 55.815 56.287 -0.116 0.000 1.026 62 K CB 1.571 33.944 32.500 -0.210 0.000 1.412 62 K HN 0.302 nan 8.250 nan 0.000 0.492 63 K N 1.519 121.894 120.400 -0.040 0.000 2.140 63 K HA 0.271 4.591 4.320 0.000 0.000 0.237 63 K C -0.103 176.481 176.600 -0.026 0.000 1.045 63 K CA -0.464 55.807 56.287 -0.027 0.000 0.896 63 K CB 0.604 33.096 32.500 -0.013 0.000 1.122 63 K HN 0.218 nan 8.250 nan 0.000 0.503 64 K N 1.104 121.494 120.400 -0.016 0.000 2.525 64 K HA 0.353 4.673 4.320 0.000 0.000 0.254 64 K C -1.539 175.060 176.600 -0.002 0.000 0.934 64 K CA -0.701 55.580 56.287 -0.011 0.000 0.802 64 K CB 1.663 34.151 32.500 -0.020 0.000 1.295 64 K HN 0.356 nan 8.250 nan 0.000 0.433 65 R N 4.157 124.660 120.500 0.005 0.000 3.146 65 R HA 0.209 4.549 4.340 0.000 0.000 0.283 65 R C -0.532 175.775 176.300 0.011 0.000 1.375 65 R CA -0.357 55.747 56.100 0.006 0.000 1.029 65 R CB -0.720 29.583 30.300 0.005 0.000 1.375 65 R HN 0.895 nan 8.270 nan 0.000 0.380 66 L N 1.171 122.401 121.223 0.011 0.000 4.639 66 L HA -0.244 4.096 4.340 0.000 0.000 0.402 66 L C 0.320 177.204 176.870 0.023 0.000 1.069 66 L CA 1.119 55.968 54.840 0.014 0.000 1.105 66 L CB -0.884 41.184 42.059 0.013 0.000 2.122 66 L HN 0.917 nan 8.230 nan 0.000 0.662 67 G N -1.129 107.686 108.800 0.025 0.000 2.649 67 G HA2 0.586 4.546 3.960 0.000 0.000 0.078 67 G HA3 0.586 4.546 3.960 0.000 0.000 0.078 67 G C -0.885 174.039 174.900 0.040 0.000 1.110 67 G CA 0.051 45.179 45.100 0.047 0.000 1.269 67 G HN 0.528 nan 8.290 nan 0.000 0.581 68 R N -2.555 117.988 120.500 0.072 0.000 3.309 68 R HA 0.303 4.643 4.340 0.000 0.000 0.270 68 R C -1.311 175.070 176.300 0.136 0.000 0.901 68 R CA -0.620 55.491 56.100 0.018 0.000 0.793 68 R CB -0.298 29.921 30.300 -0.135 0.000 1.578 68 R HN 1.373 nan 8.270 nan 0.000 0.475 69 Y N -0.103 120.192 120.300 -0.009 0.000 2.788 69 Y HA -0.130 4.420 4.550 0.000 0.000 0.050 69 Y C -0.320 175.571 175.900 -0.016 0.000 1.997 69 Y CA 0.422 58.515 58.100 -0.011 0.000 1.194 69 Y CB -0.674 37.780 38.460 -0.009 0.000 1.860 69 Y HN 0.655 nan 8.280 nan 0.000 0.294 70 L N 2.052 123.337 121.223 0.104 0.000 2.578 70 L HA 0.937 5.277 4.340 0.000 0.000 0.259 70 L C 1.489 178.375 176.870 0.026 0.000 1.082 70 L CA 0.631 55.499 54.840 0.046 0.000 0.843 70 L CB 0.635 42.697 42.059 0.005 0.000 1.535 70 L HN 0.745 nan 8.230 nan 0.000 0.510 71 G N 0.804 109.593 108.800 -0.019 0.000 2.714 71 G HA2 -0.487 3.473 3.960 0.000 0.000 0.368 71 G HA3 -0.487 3.473 3.960 0.000 0.000 0.368 71 G C 0.702 175.583 174.900 -0.032 0.000 1.034 71 G CA 2.455 47.520 45.100 -0.058 0.000 0.867 71 G HN 1.266 nan 8.290 nan 0.000 0.751 72 K N -2.708 117.678 120.400 -0.023 0.000 2.906 72 K HA 0.098 4.418 4.320 0.000 0.000 0.253 72 K C 0.972 177.589 176.600 0.029 0.000 2.741 72 K CA 0.715 57.003 56.287 0.002 0.000 1.527 72 K CB 0.002 32.490 32.500 -0.020 0.000 2.983 72 K HN 1.309 nan 8.250 nan 0.000 0.405 73 R N -0.187 120.325 120.500 0.020 0.000 2.605 73 R HA 0.062 4.402 4.340 0.000 0.000 0.031 73 R C -2.762 173.599 176.300 0.102 0.000 0.498 73 R CA -0.320 55.833 56.100 0.089 0.000 0.751 73 R CB -1.080 29.314 30.300 0.156 0.000 0.802 73 R HN 0.130 nan 8.270 nan 0.000 0.599 74 P HA -0.118 nan 4.420 nan 0.000 0.212 74 P C -0.209 177.213 177.300 0.204 0.000 0.974 74 P CA 0.734 63.883 63.100 0.081 0.000 1.226 74 P CB -0.077 31.620 31.700 -0.005 0.000 1.258 75 D N 3.130 123.517 120.400 -0.022 0.000 3.595 75 D HA -0.192 4.448 4.640 0.000 0.000 0.171 75 D C 0.570 176.899 176.300 0.049 0.000 1.006 75 D CA 1.264 55.126 54.000 -0.230 0.000 0.660 75 D CB 0.474 41.061 40.800 -0.355 0.000 1.108 75 D HN 0.448 nan 8.370 nan 0.000 0.529 76 R N 1.651 122.155 120.500 0.008 0.000 2.604 76 R HA 0.758 5.099 4.340 0.000 0.000 0.270 76 R C -0.623 175.629 176.300 -0.080 0.000 1.052 76 R CA -0.929 55.168 56.100 -0.005 0.000 0.902 76 R CB 1.774 32.005 30.300 -0.115 0.000 1.233 76 R HN 0.447 nan 8.270 nan 0.000 0.455 77 K N 0.557 120.911 120.400 -0.076 0.000 5.908 77 K HA 0.071 4.391 4.320 0.000 0.000 0.799 77 K C -1.590 174.971 176.600 -0.066 0.000 0.887 77 K CA -0.721 55.497 56.287 -0.115 0.000 1.095 77 K CB 0.073 32.509 32.500 -0.107 0.000 2.119 77 K HN 0.709 nan 8.250 nan 0.000 1.074 78 K N 1.090 121.439 120.400 -0.086 0.000 2.211 78 K HA 0.636 4.956 4.320 0.000 0.000 0.275 78 K C -0.562 175.994 176.600 -0.073 0.000 1.024 78 K CA -0.498 55.720 56.287 -0.115 0.000 0.887 78 K CB 1.661 34.080 32.500 -0.135 0.000 1.084 78 K HN 0.604 nan 8.250 nan 0.000 0.463 79 A N 3.444 126.224 122.820 -0.067 0.000 2.462 79 A HA 0.206 4.526 4.320 0.000 0.000 0.243 79 A C 0.701 178.229 177.584 -0.093 0.000 1.076 79 A CA -0.509 51.502 52.037 -0.043 0.000 0.773 79 A CB -0.132 18.883 19.000 0.025 0.000 1.010 79 A HN 1.059 nan 8.150 nan 0.000 0.493 80 I N 2.263 122.799 120.570 -0.057 0.000 2.703 80 I HA 0.107 4.277 4.170 0.000 0.000 0.259 80 I C -0.136 175.951 176.117 -0.049 0.000 1.151 80 I CA 0.627 61.895 61.300 -0.053 0.000 1.470 80 I CB 0.161 38.143 38.000 -0.029 0.000 1.112 80 I HN 0.516 nan 8.210 nan 0.000 0.437 81 V N 1.644 121.536 119.914 -0.037 0.000 3.478 81 V HA -0.267 3.853 4.120 0.000 0.000 0.498 81 V C 0.009 176.097 176.094 -0.011 0.000 0.682 81 V CA 0.817 63.103 62.300 -0.024 0.000 2.047 81 V CB -0.520 31.280 31.823 -0.038 0.000 2.481 81 V HN 0.830 nan 8.190 nan 0.000 0.507 82 Q N 4.930 124.728 119.800 -0.003 0.000 2.539 82 Q HA 0.309 4.649 4.340 0.000 0.000 0.268 82 Q C 0.317 176.318 176.000 0.002 0.000 1.109 82 Q CA 0.497 56.300 55.803 0.000 0.000 0.968 82 Q CB 0.806 29.546 28.738 0.004 0.000 1.309 82 Q HN 1.889 nan 8.270 nan 0.000 0.497 83 V N 0.285 120.201 119.914 0.003 0.000 2.441 83 V HA 0.388 4.509 4.120 0.000 0.000 0.279 83 V C 0.954 177.053 176.094 0.008 0.000 0.990 83 V CA 0.499 62.802 62.300 0.005 0.000 1.116 83 V CB -1.086 30.740 31.823 0.005 0.000 0.977 83 V HN 1.388 nan 8.190 nan 0.000 0.470 84 A N 4.259 127.085 122.820 0.010 0.000 3.608 84 A HA -0.086 4.234 4.320 0.000 0.000 0.223 84 A C -0.412 177.181 177.584 0.016 0.000 0.836 84 A CA 0.439 52.485 52.037 0.014 0.000 1.868 84 A CB -2.827 16.181 19.000 0.013 0.000 0.811 84 A HN 0.777 nan 8.150 nan 0.000 0.690 85 P HA 0.116 nan 4.420 nan 0.000 0.231 85 P C 1.131 178.442 177.300 0.018 0.000 1.154 85 P CA 1.513 64.623 63.100 0.018 0.000 0.762 85 P CB -0.584 31.125 31.700 0.016 0.000 0.790 86 G N 1.488 110.298 108.800 0.017 0.000 2.711 86 G HA2 -0.091 3.869 3.960 0.000 0.000 0.301 86 G HA3 -0.091 3.869 3.960 0.000 0.000 0.301 86 G C 0.053 174.971 174.900 0.031 0.000 0.524 86 G CA 0.091 45.205 45.100 0.023 0.000 1.327 86 G HN 0.415 nan 8.290 nan 0.000 0.244 87 Q N 0.618 120.429 119.800 0.018 0.000 2.458 87 Q HA 0.742 5.082 4.340 0.000 0.000 0.282 87 Q C -0.443 175.556 176.000 -0.001 0.000 1.106 87 Q CA -1.443 54.373 55.803 0.022 0.000 0.814 87 Q CB 1.639 30.395 28.738 0.030 0.000 1.425 87 Q HN 0.074 nan 8.270 nan 0.000 0.437 88 K N 0.269 120.677 120.400 0.013 0.000 7.247 88 K HA -0.232 4.088 4.320 0.000 0.000 0.645 88 K C -0.336 176.275 176.600 0.019 0.000 2.569 88 K CA 1.122 57.409 56.287 -0.000 0.000 1.924 88 K CB -0.609 31.872 32.500 -0.032 0.000 1.930 88 K HN 0.862 nan 8.250 nan 0.000 0.292 89 I N -0.771 119.828 120.570 0.047 0.000 4.918 89 I HA -0.371 3.799 4.170 0.000 0.000 0.150 89 I C 1.686 177.866 176.117 0.104 0.000 1.706 89 I CA 2.042 63.388 61.300 0.076 0.000 1.277 89 I CB -1.447 36.631 38.000 0.130 0.000 2.725 89 I HN 0.825 nan 8.210 nan 0.000 0.213 90 E N 1.173 121.458 120.200 0.141 0.000 1.993 90 E HA -0.089 4.261 4.350 0.000 0.000 0.198 90 E C 2.059 178.693 176.600 0.057 0.000 0.999 90 E CA 1.336 57.901 56.400 0.276 0.000 0.850 90 E CB -0.171 29.665 29.700 0.227 0.000 0.796 90 E HN 0.498 nan 8.360 nan 0.000 0.482 91 A N 0.835 123.666 122.820 0.018 0.000 2.285 91 A HA -0.066 4.254 4.320 0.000 0.000 0.214 91 A C 0.827 178.364 177.584 -0.078 0.000 1.188 91 A CA 0.681 52.690 52.037 -0.046 0.000 0.707 91 A CB -0.676 18.312 19.000 -0.021 0.000 0.771 91 A HN 0.189 nan 8.150 nan 0.000 0.488 92 L N -1.442 119.743 121.223 -0.063 0.000 2.307 92 L HA 0.371 4.711 4.340 0.000 0.000 0.282 92 L C 0.821 177.599 176.870 -0.152 0.000 1.051 92 L CA -0.479 54.319 54.840 -0.071 0.000 0.804 92 L CB 1.181 43.233 42.059 -0.011 0.000 1.197 92 L HN 0.423 nan 8.230 nan 0.000 0.431 93 E N 2.474 122.578 120.200 -0.159 0.000 2.539 93 E HA -0.265 4.085 4.350 0.000 0.000 0.253 93 E C 0.969 177.305 176.600 -0.440 0.000 1.145 93 E CA 1.025 57.272 56.400 -0.255 0.000 0.738 93 E CB -1.166 28.392 29.700 -0.236 0.000 1.308 93 E HN 0.999 nan 8.360 nan 0.000 0.409 94 G N -2.473 106.130 108.800 -0.330 0.000 3.246 94 G HA2 -0.069 3.891 3.960 0.000 0.000 0.227 94 G HA3 -0.069 3.891 3.960 0.000 0.000 0.227 94 G C 0.810 175.418 174.900 -0.486 0.000 1.291 94 G CA 2.051 46.940 45.100 -0.353 0.000 0.900 94 G HN 1.668 nan 8.290 nan 0.000 0.538 95 L N 0.000 120.703 121.223 -0.866 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502