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 2nzc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKRFYILTIV VEDREKAYRQ VNELLHNFSE DILLRVGYPV REENXAIIFL DATA SEQUENCE VLKTDNDTIG ALSGKLGQIS GVRVKTVPLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 K N 1.119 121.511 120.400 -0.013 0.000 2.138 3 K HA 0.592 4.909 4.320 -0.004 0.000 0.263 3 K C -0.706 175.839 176.600 -0.092 0.000 0.965 3 K CA -0.551 55.711 56.287 -0.041 0.000 0.868 3 K CB 1.768 34.217 32.500 -0.086 0.000 1.083 3 K HN 0.027 nan 8.250 nan 0.000 0.443 4 R N 1.387 121.815 120.500 -0.120 0.000 2.836 4 R HA 0.422 4.760 4.340 -0.004 0.000 0.269 4 R C -1.014 175.022 176.300 -0.441 0.000 1.010 4 R CA -0.978 54.979 56.100 -0.237 0.000 0.930 4 R CB 0.990 31.142 30.300 -0.246 0.000 1.218 4 R HN 0.301 nan 8.270 nan 0.000 0.473 5 F N 0.990 120.746 119.950 -0.324 0.000 2.384 5 F HA 0.401 4.923 4.527 -0.008 0.000 0.338 5 F C -0.251 175.233 175.800 -0.526 0.000 1.103 5 F CA 0.072 57.918 58.000 -0.258 0.000 1.157 5 F CB 0.692 39.608 39.000 -0.141 0.000 1.167 5 F HN 0.258 nan 8.300 nan 0.000 0.529 6 Y N 2.345 122.740 120.300 0.158 0.000 2.524 6 Y HA 0.628 5.179 4.550 0.002 0.000 0.347 6 Y C -0.566 175.388 175.900 0.091 0.000 1.005 6 Y CA -1.154 57.001 58.100 0.092 0.000 1.025 6 Y CB 1.713 40.193 38.460 0.033 0.000 1.275 6 Y HN 0.279 nan 8.280 nan 0.000 0.460 7 I N 3.631 124.344 120.570 0.238 0.000 2.404 7 I HA 0.413 4.581 4.170 -0.004 0.000 0.293 7 I C -1.281 174.925 176.117 0.148 0.000 0.992 7 I CA -0.729 60.671 61.300 0.166 0.000 1.149 7 I CB 1.435 39.507 38.000 0.119 0.000 1.315 7 I HN 0.284 nan 8.210 nan 0.000 0.446 8 L N 5.269 126.568 121.223 0.126 0.000 2.341 8 L HA 0.535 4.872 4.340 -0.004 0.000 0.278 8 L C -0.222 176.710 176.870 0.103 0.000 1.005 8 L CA -0.058 54.830 54.840 0.079 0.000 0.818 8 L CB 2.120 44.193 42.059 0.023 0.000 1.259 8 L HN 0.504 nan 8.230 nan 0.000 0.418 9 T N 4.518 119.116 114.554 0.074 0.000 2.797 9 T HA 0.711 5.058 4.350 -0.004 0.000 0.279 9 T C -0.272 174.395 174.700 -0.056 0.000 0.991 9 T CA -0.203 61.911 62.100 0.024 0.000 0.979 9 T CB 0.825 69.737 68.868 0.073 0.000 0.943 9 T HN 0.250 nan 8.240 nan 0.000 0.444 10 I N 2.850 123.343 120.570 -0.129 0.000 2.465 10 I HA 0.510 4.677 4.170 -0.004 0.000 0.291 10 I C -0.701 175.332 176.117 -0.139 0.000 1.014 10 I CA -1.096 60.138 61.300 -0.110 0.000 1.093 10 I CB 2.085 40.026 38.000 -0.098 0.000 1.267 10 I HN 0.252 nan 8.210 nan 0.000 0.431 11 V N 6.885 126.748 119.914 -0.086 0.000 2.448 11 V HA 0.496 4.614 4.120 -0.004 0.000 0.295 11 V C -0.333 175.748 176.094 -0.022 0.000 1.025 11 V CA -0.640 61.621 62.300 -0.065 0.000 0.859 11 V CB 2.128 33.926 31.823 -0.041 0.000 0.988 11 V HN 0.415 nan 8.190 nan 0.000 0.431 12 V N 3.868 123.785 119.914 0.005 0.000 2.531 12 V HA 0.418 4.535 4.120 -0.004 0.000 0.301 12 V C -0.098 176.097 176.094 0.168 0.000 1.034 12 V CA -0.891 61.459 62.300 0.084 0.000 0.865 12 V CB 1.780 33.644 31.823 0.067 0.000 0.995 12 V HN 0.894 nan 8.190 nan 0.000 0.424 13 E N 2.132 122.409 120.200 0.127 0.000 2.360 13 E HA 0.105 4.452 4.350 -0.004 0.000 0.269 13 E C -0.519 176.127 176.600 0.076 0.000 1.022 13 E CA -0.328 56.124 56.400 0.087 0.000 0.887 13 E CB 0.917 30.636 29.700 0.032 0.000 0.990 13 E HN 0.698 nan 8.360 nan 0.000 0.426 14 D N 3.519 123.906 120.400 -0.022 0.000 2.441 14 D HA 0.001 4.638 4.640 -0.004 0.000 0.243 14 D C -0.831 175.244 176.300 -0.375 0.000 1.257 14 D CA 0.150 53.945 54.000 -0.342 0.000 1.027 14 D CB -0.064 40.611 40.800 -0.208 0.000 1.084 14 D HN 0.227 nan 8.370 nan 0.000 0.514 15 R N 2.469 122.719 120.500 -0.417 0.000 2.670 15 R HA 0.289 4.626 4.340 -0.004 0.000 0.289 15 R C 1.117 177.222 176.300 -0.325 0.000 0.965 15 R CA -0.783 55.159 56.100 -0.264 0.000 0.899 15 R CB 1.477 31.707 30.300 -0.116 0.000 1.173 15 R HN 0.184 nan 8.270 nan 0.000 0.456 16 E N 1.686 121.753 120.200 -0.221 0.000 2.070 16 E HA -0.289 4.059 4.350 -0.004 0.000 0.197 16 E C 1.369 177.940 176.600 -0.049 0.000 1.004 16 E CA 1.639 57.952 56.400 -0.146 0.000 0.805 16 E CB 0.131 29.781 29.700 -0.083 0.000 0.744 16 E HN 0.390 nan 8.360 nan 0.000 0.451 17 K N 0.215 120.595 120.400 -0.032 0.000 2.057 17 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 17 K C 2.166 178.795 176.600 0.049 0.000 1.050 17 K CA 0.988 57.282 56.287 0.010 0.000 0.935 17 K CB -0.094 32.406 32.500 0.000 0.000 0.715 17 K HN 0.098 nan 8.250 nan 0.000 0.439 18 A N 0.609 123.461 122.820 0.054 0.000 1.865 18 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 18 A C 1.969 179.689 177.584 0.226 0.000 1.191 18 A CA 1.519 53.626 52.037 0.118 0.000 0.623 18 A CB -0.950 18.123 19.000 0.122 0.000 0.826 18 A HN 0.342 nan 8.150 nan 0.000 0.444 19 Y N -0.260 120.037 120.300 -0.005 0.000 2.097 19 Y HA -0.225 4.323 4.550 -0.004 0.000 0.282 19 Y C 2.588 178.489 175.900 0.002 0.000 1.152 19 Y CA 1.476 59.574 58.100 -0.004 0.000 1.136 19 Y CB -0.976 37.480 38.460 -0.008 0.000 0.975 19 Y HN 0.421 nan 8.280 nan 0.000 0.498 20 R N 0.390 120.999 120.500 0.181 0.000 2.096 20 R HA -0.228 4.109 4.340 -0.004 0.000 0.240 20 R C 2.094 178.438 176.300 0.074 0.000 1.139 20 R CA 2.161 58.319 56.100 0.097 0.000 0.952 20 R CB -0.255 30.084 30.300 0.065 0.000 0.854 20 R HN 0.464 nan 8.270 nan 0.000 0.436 21 Q N -0.396 119.448 119.800 0.074 0.000 2.119 21 Q HA -0.097 4.240 4.340 -0.004 0.000 0.201 21 Q C 2.223 178.260 176.000 0.062 0.000 0.972 21 Q CA 1.496 57.335 55.803 0.061 0.000 0.847 21 Q CB 0.120 28.890 28.738 0.052 0.000 0.903 21 Q HN 0.233 nan 8.270 nan 0.000 0.433 22 V N 1.911 121.859 119.914 0.058 0.000 2.295 22 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 22 V C 1.782 177.902 176.094 0.043 0.000 1.049 22 V CA 1.847 64.167 62.300 0.034 0.000 1.024 22 V CB -0.579 31.244 31.823 0.000 0.000 0.648 22 V HN 0.382 nan 8.190 nan 0.000 0.447 23 N N 0.149 118.874 118.700 0.042 0.000 2.104 23 N HA -0.187 4.551 4.740 -0.004 0.000 0.190 23 N C 1.844 177.411 175.510 0.094 0.000 1.024 23 N CA 1.566 54.648 53.050 0.053 0.000 0.853 23 N CB -0.321 38.187 38.487 0.034 0.000 1.008 23 N HN 0.597 nan 8.380 nan 0.000 0.424 24 E N 0.066 120.318 120.200 0.086 0.000 2.077 24 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 24 E C 1.806 178.500 176.600 0.157 0.000 0.989 24 E CA 0.584 57.049 56.400 0.108 0.000 0.800 24 E CB -0.095 29.650 29.700 0.074 0.000 0.746 24 E HN 0.110 nan 8.360 nan 0.000 0.452 25 L N 0.645 121.955 121.223 0.144 0.000 2.027 25 L HA -0.139 4.199 4.340 -0.004 0.000 0.206 25 L C 2.021 179.063 176.870 0.286 0.000 1.074 25 L CA 1.529 56.489 54.840 0.200 0.000 0.745 25 L CB -0.293 41.847 42.059 0.134 0.000 0.898 25 L HN 0.138 nan 8.230 nan 0.000 0.433 26 L N -1.491 119.849 121.223 0.195 0.000 2.141 26 L HA -0.226 4.111 4.340 -0.004 0.000 0.209 26 L C 2.550 179.544 176.870 0.207 0.000 1.094 26 L CA 1.187 56.143 54.840 0.194 0.000 0.763 26 L CB -0.816 41.306 42.059 0.105 0.000 0.908 26 L HN 0.418 nan 8.230 nan 0.000 0.437 27 H N 0.779 119.907 119.070 0.097 0.000 2.352 27 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 27 H C 1.983 177.331 175.328 0.032 0.000 1.097 27 H CA 2.123 58.206 56.048 0.057 0.000 1.311 27 H CB -0.098 29.684 29.762 0.033 0.000 1.377 27 H HN 0.296 nan 8.280 nan 0.000 0.504 28 N N -1.060 117.617 118.700 -0.038 0.000 2.272 28 N HA -0.130 4.608 4.740 -0.004 0.000 0.185 28 N C 0.273 175.516 175.510 -0.444 0.000 1.014 28 N CA 1.197 54.090 53.050 -0.261 0.000 0.870 28 N CB -0.032 38.312 38.487 -0.239 0.000 0.975 28 N HN 0.304 nan 8.380 nan 0.000 0.433 29 F N -0.528 119.368 119.950 -0.090 0.000 2.647 29 F HA 0.227 4.751 4.527 -0.004 0.000 0.300 29 F C 1.704 177.464 175.800 -0.066 0.000 1.106 29 F CA -0.445 57.515 58.000 -0.067 0.000 1.313 29 F CB 0.129 39.105 39.000 -0.040 0.000 1.007 29 F HN 0.002 nan 8.300 nan 0.000 0.536 30 S N -0.808 114.889 115.700 -0.006 0.000 2.423 30 S HA -0.216 4.251 4.470 -0.004 0.000 0.231 30 S C 1.866 176.470 174.600 0.007 0.000 1.014 30 S CA 1.148 59.352 58.200 0.007 0.000 0.965 30 S CB -0.386 62.787 63.200 -0.044 0.000 0.785 30 S HN 0.559 nan 8.310 nan 0.000 0.495 31 E N 1.315 121.499 120.200 -0.027 0.000 2.209 31 E HA -0.192 4.155 4.350 -0.004 0.000 0.196 31 E C 0.656 177.265 176.600 0.015 0.000 0.993 31 E CA 1.392 57.782 56.400 -0.017 0.000 0.819 31 E CB -0.098 29.576 29.700 -0.043 0.000 0.745 31 E HN 0.567 nan 8.360 nan 0.000 0.477 32 D N -0.194 120.235 120.400 0.048 0.000 2.349 32 D HA 0.063 4.701 4.640 -0.004 0.000 0.215 32 D C 0.308 176.647 176.300 0.064 0.000 1.016 32 D CA 0.322 54.359 54.000 0.061 0.000 0.870 32 D CB 0.371 41.241 40.800 0.116 0.000 0.917 32 D HN 0.229 nan 8.370 nan 0.000 0.524 33 I N 1.468 122.080 120.570 0.070 0.000 2.342 33 I HA 0.106 4.273 4.170 -0.004 0.000 0.291 33 I C 1.292 177.453 176.117 0.072 0.000 1.010 33 I CA -0.296 61.050 61.300 0.077 0.000 1.308 33 I CB 1.816 39.864 38.000 0.079 0.000 1.400 33 I HN -0.272 nan 8.210 nan 0.000 0.488 34 L N 6.601 127.877 121.223 0.088 0.000 2.556 34 L HA 0.311 4.648 4.340 -0.004 0.000 0.226 34 L C -0.289 176.632 176.870 0.084 0.000 1.089 34 L CA 0.307 55.203 54.840 0.093 0.000 0.864 34 L CB 0.385 42.527 42.059 0.139 0.000 1.067 34 L HN 0.443 nan 8.230 nan 0.000 0.477 35 L N -0.176 121.098 121.223 0.086 0.000 2.611 35 L HA 0.442 4.780 4.340 -0.004 0.000 0.260 35 L C -1.120 175.803 176.870 0.087 0.000 0.924 35 L CA -0.352 54.534 54.840 0.077 0.000 0.901 35 L CB 1.805 43.907 42.059 0.071 0.000 1.369 35 L HN -0.009 nan 8.230 nan 0.000 0.415 36 R N 3.799 124.349 120.500 0.083 0.000 2.575 36 R HA 0.881 5.218 4.340 -0.004 0.000 0.293 36 R C -2.074 174.289 176.300 0.105 0.000 0.983 36 R CA -0.594 55.562 56.100 0.094 0.000 0.887 36 R CB 2.094 32.438 30.300 0.072 0.000 1.184 36 R HN 0.490 nan 8.270 nan 0.000 0.445 37 V N 3.201 123.208 119.914 0.154 0.000 2.483 37 V HA 0.621 4.739 4.120 -0.004 0.000 0.297 37 V C 0.089 176.283 176.094 0.168 0.000 1.027 37 V CA -0.666 61.747 62.300 0.188 0.000 0.855 37 V CB 1.796 33.790 31.823 0.285 0.000 0.995 37 V HN 0.921 nan 8.190 nan 0.000 0.424 38 G N 3.012 111.882 108.800 0.117 0.000 2.470 38 G HA2 0.580 4.537 3.960 -0.004 0.000 0.320 38 G HA3 0.580 4.537 3.960 -0.004 0.000 0.320 38 G C -1.738 173.242 174.900 0.133 0.000 1.245 38 G CA -0.464 44.673 45.100 0.061 0.000 0.935 38 G HN 0.652 nan 8.290 nan 0.000 0.476 39 Y N 4.185 124.467 120.300 -0.030 0.000 2.373 39 Y HA 0.491 5.039 4.550 -0.003 0.000 0.327 39 Y C -2.497 173.389 175.900 -0.024 0.000 1.036 39 Y CA -2.429 55.673 58.100 0.002 0.000 1.265 39 Y CB 2.350 40.840 38.460 0.049 0.000 1.108 39 Y HN 0.392 nan 8.280 nan 0.000 0.471 40 P HA 0.143 nan 4.420 nan 0.000 0.271 40 P C -0.948 176.090 177.300 -0.437 0.000 1.216 40 P CA -0.025 62.906 63.100 -0.281 0.000 0.776 40 P CB 1.286 32.876 31.700 -0.183 0.000 0.881 41 V N 4.908 124.721 119.914 -0.167 0.000 2.235 41 V HA 0.226 4.343 4.120 -0.004 0.000 0.266 41 V C 1.556 177.621 176.094 -0.048 0.000 1.055 41 V CA -0.313 61.929 62.300 -0.096 0.000 0.844 41 V CB 0.305 32.149 31.823 0.036 0.000 1.097 41 V HN 0.516 nan 8.190 nan 0.000 0.453 42 R N 2.116 122.575 120.500 -0.070 0.000 2.120 42 R HA -0.156 4.181 4.340 -0.004 0.000 0.234 42 R C 1.996 178.287 176.300 -0.015 0.000 1.123 42 R CA 1.602 57.681 56.100 -0.034 0.000 0.975 42 R CB 0.185 30.461 30.300 -0.041 0.000 0.866 42 R HN 0.886 nan 8.270 nan 0.000 0.446 43 E N 0.787 120.981 120.200 -0.010 0.000 2.478 43 E HA -0.138 4.210 4.350 -0.004 0.000 0.198 43 E C 0.611 177.216 176.600 0.008 0.000 1.046 43 E CA 0.859 57.261 56.400 0.002 0.000 0.870 43 E CB 0.223 29.929 29.700 0.010 0.000 0.818 43 E HN 0.188 nan 8.360 nan 0.000 0.527 44 E N 0.682 120.888 120.200 0.011 0.000 2.562 44 E HA 0.159 4.506 4.350 -0.004 0.000 0.214 44 E C -0.459 176.149 176.600 0.012 0.000 0.979 44 E CA -0.218 56.191 56.400 0.015 0.000 1.002 44 E CB -0.006 29.709 29.700 0.026 0.000 1.048 44 E HN 0.285 nan 8.360 nan 0.000 0.488 48 I N 1.461 121.983 120.570 -0.080 0.000 2.441 48 I HA 0.556 4.723 4.170 -0.004 0.000 0.295 48 I C -0.699 175.259 176.117 -0.264 0.000 0.994 48 I CA -0.559 60.621 61.300 -0.201 0.000 1.144 48 I CB 1.755 39.621 38.000 -0.222 0.000 1.314 48 I HN 0.515 nan 8.210 nan 0.000 0.445 49 I N 5.639 126.008 120.570 -0.334 0.000 2.436 49 I HA 0.395 4.563 4.170 -0.004 0.000 0.289 49 I C -1.104 174.829 176.117 -0.307 0.000 1.010 49 I CA -0.457 60.699 61.300 -0.240 0.000 1.098 49 I CB 1.606 39.525 38.000 -0.137 0.000 1.266 49 I HN 0.283 nan 8.210 nan 0.000 0.434 50 F N 6.349 126.307 119.950 0.013 0.000 2.469 50 F HA 0.688 5.212 4.527 -0.004 0.000 0.332 50 F C -0.259 175.552 175.800 0.018 0.000 1.103 50 F CA -0.614 57.394 58.000 0.013 0.000 0.979 50 F CB 1.508 40.514 39.000 0.010 0.000 1.137 50 F HN 0.105 nan 8.300 nan 0.000 0.463 51 L N 3.289 124.644 121.223 0.221 0.000 2.422 51 L HA 0.750 5.087 4.340 -0.004 0.000 0.264 51 L C -1.179 175.775 176.870 0.140 0.000 0.984 51 L CA -1.048 53.877 54.840 0.142 0.000 0.819 51 L CB 2.346 44.458 42.059 0.088 0.000 1.330 51 L HN 0.220 nan 8.230 nan 0.000 0.410 52 V N 3.391 123.382 119.914 0.129 0.000 2.495 52 V HA 0.562 4.679 4.120 -0.004 0.000 0.298 52 V C -0.414 175.773 176.094 0.154 0.000 1.031 52 V CA -0.434 61.956 62.300 0.150 0.000 0.871 52 V CB 1.949 33.858 31.823 0.143 0.000 0.988 52 V HN 0.431 nan 8.190 nan 0.000 0.432 53 L N 4.084 125.413 121.223 0.177 0.000 2.341 53 L HA 0.639 4.976 4.340 -0.004 0.000 0.267 53 L C -0.279 176.641 176.870 0.083 0.000 1.009 53 L CA -0.423 54.496 54.840 0.133 0.000 0.819 53 L CB 1.939 44.072 42.059 0.124 0.000 1.323 53 L HN 0.539 nan 8.230 nan 0.000 0.425 54 K N 1.244 121.610 120.400 -0.057 0.000 2.483 54 K HA 0.699 5.016 4.320 -0.004 0.000 0.256 54 K C -1.097 175.438 176.600 -0.108 0.000 0.961 54 K CA -0.109 55.997 56.287 -0.303 0.000 0.873 54 K CB 1.396 33.515 32.500 -0.634 0.000 1.107 54 K HN 0.715 nan 8.250 nan 0.000 0.432 55 T N 1.168 115.736 114.554 0.023 0.000 2.711 55 T HA 0.149 4.497 4.350 -0.004 0.000 0.302 55 T C -1.706 173.074 174.700 0.134 0.000 1.373 55 T CA -0.771 61.367 62.100 0.063 0.000 1.000 55 T CB 0.961 69.871 68.868 0.071 0.000 1.483 55 T HN 0.768 nan 8.240 nan 0.000 0.499 56 D N 1.119 121.566 120.400 0.078 0.000 2.377 56 D HA 0.133 4.771 4.640 -0.004 0.000 0.245 56 D C 0.964 177.298 176.300 0.055 0.000 1.196 56 D CA -0.477 53.572 54.000 0.081 0.000 0.962 56 D CB 0.634 41.459 40.800 0.042 0.000 1.127 56 D HN 0.655 nan 8.370 nan 0.000 0.471 57 N N 0.091 118.831 118.700 0.068 0.000 2.069 57 N HA -0.219 4.519 4.740 -0.004 0.000 0.191 57 N C 1.024 176.499 175.510 -0.059 0.000 1.031 57 N CA 1.273 54.330 53.050 0.012 0.000 0.852 57 N CB -0.017 38.505 38.487 0.058 0.000 1.018 57 N HN 0.403 nan 8.380 nan 0.000 0.423 58 D N -0.491 119.898 120.400 -0.019 0.000 2.144 58 D HA -0.055 4.582 4.640 -0.004 0.000 0.200 58 D C 1.630 177.920 176.300 -0.017 0.000 0.978 58 D CA 1.059 55.049 54.000 -0.016 0.000 0.833 58 D CB -0.166 40.638 40.800 0.007 0.000 0.961 58 D HN 0.210 nan 8.370 nan 0.000 0.470 59 T N 0.185 114.741 114.554 0.003 0.000 2.708 59 T HA -0.137 4.210 4.350 -0.004 0.000 0.266 59 T C 1.936 176.574 174.700 -0.102 0.000 1.037 59 T CA 0.711 62.850 62.100 0.065 0.000 1.146 59 T CB -0.222 68.726 68.868 0.133 0.000 0.865 59 T HN 0.098 nan 8.240 nan 0.000 0.435 60 I N 1.497 121.924 120.570 -0.239 0.000 2.315 60 I HA 0.031 4.199 4.170 -0.004 0.000 0.248 60 I C 2.442 178.361 176.117 -0.330 0.000 1.117 60 I CA 0.967 62.016 61.300 -0.419 0.000 1.404 60 I CB -0.830 36.644 38.000 -0.877 0.000 1.071 60 I HN 0.251 nan 8.210 nan 0.000 0.419 61 G N 0.010 108.669 108.800 -0.236 0.000 2.446 61 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.217 61 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.217 61 G C 1.766 176.591 174.900 -0.126 0.000 1.168 61 G CA 0.885 45.896 45.100 -0.149 0.000 0.771 61 G HN 0.573 nan 8.290 nan 0.000 0.551 62 A N 0.391 123.152 122.820 -0.097 0.000 1.877 62 A HA 0.036 4.353 4.320 -0.004 0.000 0.216 62 A C 2.394 179.888 177.584 -0.151 0.000 1.186 62 A CA 1.847 53.856 52.037 -0.047 0.000 0.620 62 A CB -0.561 18.493 19.000 0.090 0.000 0.822 62 A HN 0.501 nan 8.150 nan 0.000 0.443 63 L N 0.049 121.028 121.223 -0.407 0.000 2.017 63 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 63 L C 2.505 179.179 176.870 -0.326 0.000 1.073 63 L CA 2.696 57.153 54.840 -0.638 0.000 0.745 63 L CB -0.867 40.547 42.059 -1.074 0.000 0.894 63 L HN 0.295 nan 8.230 nan 0.000 0.432 64 S N 0.016 115.560 115.700 -0.260 0.000 2.359 64 S HA -0.158 4.309 4.470 -0.004 0.000 0.224 64 S C 1.912 176.446 174.600 -0.110 0.000 1.035 64 S CA 1.231 59.333 58.200 -0.163 0.000 1.018 64 S CB -1.179 61.934 63.200 -0.145 0.000 0.876 64 S HN 0.730 nan 8.310 nan 0.000 0.448 65 G N 1.507 110.248 108.800 -0.099 0.000 2.440 65 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.218 65 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.218 65 G C 1.430 176.304 174.900 -0.044 0.000 1.154 65 G CA 0.844 45.909 45.100 -0.058 0.000 0.767 65 G HN 0.447 nan 8.290 nan 0.000 0.552 66 K N -0.231 120.138 120.400 -0.051 0.000 2.062 66 K HA 0.173 4.491 4.320 -0.004 0.000 0.205 66 K C 2.519 179.104 176.600 -0.024 0.000 1.051 66 K CA 0.444 56.719 56.287 -0.021 0.000 0.941 66 K CB -0.247 32.259 32.500 0.009 0.000 0.719 66 K HN 0.232 nan 8.250 nan 0.000 0.440 67 L N 0.231 121.421 121.223 -0.054 0.000 2.042 67 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 67 L C 2.530 179.383 176.870 -0.028 0.000 1.076 67 L CA 1.496 56.310 54.840 -0.043 0.000 0.749 67 L CB -0.818 41.200 42.059 -0.069 0.000 0.893 67 L HN 0.368 nan 8.230 nan 0.000 0.432 68 G N -0.893 107.887 108.800 -0.034 0.000 2.432 68 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.219 68 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.219 68 G C 1.431 176.324 174.900 -0.012 0.000 1.135 68 G CA 0.333 45.419 45.100 -0.022 0.000 0.767 68 G HN 0.463 nan 8.290 nan 0.000 0.550 69 Q N -0.346 119.448 119.800 -0.009 0.000 2.436 69 Q HA 0.163 4.500 4.340 -0.004 0.000 0.209 69 Q C 0.511 176.514 176.000 0.004 0.000 0.965 69 Q CA 0.019 55.821 55.803 -0.002 0.000 0.910 69 Q CB 0.181 28.919 28.738 0.001 0.000 0.980 69 Q HN 0.457 nan 8.270 nan 0.000 0.491 70 I N 1.200 121.773 120.570 0.005 0.000 2.416 70 I HA 0.002 4.170 4.170 -0.004 0.000 0.288 70 I C 0.449 176.574 176.117 0.013 0.000 1.051 70 I CA -0.377 60.931 61.300 0.013 0.000 1.375 70 I CB 1.139 39.151 38.000 0.020 0.000 1.407 70 I HN -0.071 nan 8.210 nan 0.000 0.516 71 S N 4.606 120.314 115.700 0.013 0.000 2.544 71 S HA 0.250 4.718 4.470 -0.004 0.000 0.290 71 S C 1.029 175.639 174.600 0.018 0.000 1.276 71 S CA 0.854 59.061 58.200 0.011 0.000 1.075 71 S CB 0.047 63.251 63.200 0.007 0.000 0.849 71 S HN 1.071 nan 8.310 nan 0.000 0.494 72 G N 2.819 111.629 108.800 0.016 0.000 2.157 72 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.239 72 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.239 72 G C -0.120 174.799 174.900 0.032 0.000 0.982 72 G CA 0.028 45.142 45.100 0.024 0.000 0.650 72 G HN 0.906 nan 8.290 nan 0.000 0.527 73 V N 0.514 120.441 119.914 0.021 0.000 2.495 73 V HA 0.743 4.861 4.120 -0.004 0.000 0.298 73 V C 0.380 176.474 176.094 -0.000 0.000 1.031 73 V CA -0.818 61.490 62.300 0.013 0.000 0.871 73 V CB 1.737 33.565 31.823 0.010 0.000 0.988 73 V HN 0.357 nan 8.190 nan 0.000 0.432 74 R N 2.403 122.898 120.500 -0.008 0.000 2.599 74 R HA 0.830 5.167 4.340 -0.004 0.000 0.295 74 R C -1.449 174.837 176.300 -0.023 0.000 0.963 74 R CA -0.607 55.485 56.100 -0.013 0.000 0.883 74 R CB 2.434 32.728 30.300 -0.009 0.000 1.171 74 R HN 0.506 nan 8.270 nan 0.000 0.450 75 V N 2.890 122.790 119.914 -0.023 0.000 2.760 75 V HA 0.541 4.658 4.120 -0.004 0.000 0.309 75 V C -1.455 174.629 176.094 -0.017 0.000 1.077 75 V CA -0.689 61.594 62.300 -0.028 0.000 0.910 75 V CB 2.132 33.930 31.823 -0.042 0.000 1.008 75 V HN 0.584 nan 8.190 nan 0.000 0.424 76 K N 3.659 124.055 120.400 -0.006 0.000 2.397 76 K HA 0.607 4.924 4.320 -0.004 0.000 0.253 76 K C -1.035 175.579 176.600 0.022 0.000 0.932 76 K CA -0.501 55.793 56.287 0.011 0.000 0.795 76 K CB 2.250 34.766 32.500 0.026 0.000 1.159 76 K HN 0.762 nan 8.250 nan 0.000 0.424 77 T N 1.464 116.033 114.554 0.025 0.000 2.792 77 T HA 0.389 4.736 4.350 -0.004 0.000 0.280 77 T C -0.453 174.300 174.700 0.089 0.000 0.990 77 T CA -0.593 61.535 62.100 0.047 0.000 0.960 77 T CB 1.347 70.213 68.868 -0.003 0.000 0.939 77 T HN 0.147 nan 8.240 nan 0.000 0.439 78 V N 6.457 126.447 119.914 0.127 0.000 2.376 78 V HA 0.407 4.525 4.120 -0.004 0.000 0.287 78 V C -2.152 174.040 176.094 0.164 0.000 1.015 78 V CA -2.183 60.188 62.300 0.118 0.000 0.834 78 V CB 1.362 33.234 31.823 0.082 0.000 1.001 78 V HN 0.689 nan 8.190 nan 0.000 0.428 79 P HA 0.141 nan 4.420 nan 0.000 0.271 79 P C 0.674 177.953 177.300 -0.034 0.000 1.218 79 P CA -0.293 62.835 63.100 0.047 0.000 0.780 79 P CB 1.782 33.510 31.700 0.046 0.000 0.901 80 L N 2.752 123.912 121.223 -0.104 0.000 2.056 80 L HA -0.064 4.273 4.340 -0.004 0.000 0.207 80 L C 0.774 177.611 176.870 -0.055 0.000 1.078 80 L CA 1.559 56.366 54.840 -0.054 0.000 0.749 80 L CB -0.870 41.168 42.059 -0.035 0.000 0.901 80 L HN 0.487 nan 8.230 nan 0.000 0.433 81 K N 0.000 120.360 120.400 -0.067 0.000 2.780 81 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 81 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 81 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543