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 1p5t_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSQFWVTSQK TEASERCGLQ GSYILRVEAE KLTLLTLGAQ SQILEPLLFW DATA SEQUENCE PYTLLRRYGR DKVXFSFEAG RRCPSGPGTF TFQTSQGNDI FQAVEAAIQQ DATA SEQUENCE QKAQGK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.884 174.900 -0.027 0.000 0.946 5 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 6 S N 0.005 115.692 115.700 -0.022 0.000 2.568 6 S HA 0.354 4.825 4.470 0.001 0.000 0.282 6 S C 0.087 174.550 174.600 -0.227 0.000 1.338 6 S CA 0.137 58.246 58.200 -0.151 0.000 1.045 6 S CB 0.753 63.911 63.200 -0.070 0.000 0.873 6 S HN 0.524 nan 8.310 nan 0.000 0.516 7 Q N 0.808 120.286 119.800 -0.536 0.000 2.375 7 Q HA 0.618 4.958 4.340 0.001 0.000 0.271 7 Q C -1.609 173.961 176.000 -0.717 0.000 1.074 7 Q CA -0.471 55.113 55.803 -0.365 0.000 0.808 7 Q CB 1.833 30.482 28.738 -0.148 0.000 1.327 7 Q HN 0.551 nan 8.270 nan 0.000 0.441 8 F N 0.475 120.443 119.950 0.029 0.000 2.578 8 F HA 0.353 4.880 4.527 0.000 0.000 0.311 8 F C -0.846 175.035 175.800 0.133 0.000 1.094 8 F CA -0.915 57.126 58.000 0.068 0.000 0.923 8 F CB 1.363 40.363 39.000 0.001 0.000 1.230 8 F HN 0.515 nan 8.300 nan 0.000 0.450 9 W N 5.936 127.336 121.300 0.168 0.000 2.358 9 W HA 0.608 5.268 4.660 0.000 0.000 0.307 9 W C -1.507 175.112 176.519 0.167 0.000 1.203 9 W CA -0.749 56.675 57.345 0.131 0.000 1.279 9 W CB 1.003 30.515 29.460 0.088 0.000 1.264 9 W HN 0.462 nan 8.180 nan 0.000 0.474 10 V N 3.166 122.914 119.914 -0.277 0.000 3.001 10 V HA 0.716 4.837 4.120 0.001 0.000 0.314 10 V C -0.387 175.600 176.094 -0.180 0.000 1.099 10 V CA -0.821 61.397 62.300 -0.138 0.000 0.989 10 V CB 1.653 33.473 31.823 -0.006 0.000 1.040 10 V HN 0.398 nan 8.190 nan 0.000 0.434 11 T N 1.828 116.419 114.554 0.060 0.000 2.797 11 T HA 0.464 4.815 4.350 0.001 0.000 0.279 11 T C -0.011 174.859 174.700 0.283 0.000 0.991 11 T CA -0.210 61.962 62.100 0.120 0.000 0.979 11 T CB 1.359 70.271 68.868 0.073 0.000 0.943 11 T HN 0.993 nan 8.240 nan 0.000 0.444 12 S N 2.992 118.874 115.700 0.303 0.000 2.510 12 S HA 0.187 4.657 4.470 0.001 0.000 0.279 12 S C 0.024 174.591 174.600 -0.056 0.000 1.284 12 S CA -0.681 57.551 58.200 0.055 0.000 1.059 12 S CB 0.020 63.285 63.200 0.109 0.000 0.901 12 S HN 0.730 nan 8.310 nan 0.000 0.491 13 Q N 4.048 123.738 119.800 -0.184 0.000 2.312 13 Q HA 0.425 4.765 4.340 0.001 0.000 0.263 13 Q C -0.701 175.181 176.000 -0.196 0.000 0.995 13 Q CA -1.027 54.697 55.803 -0.130 0.000 0.853 13 Q CB 1.038 29.720 28.738 -0.094 0.000 1.300 13 Q HN 0.556 nan 8.270 nan 0.000 0.448 14 K N 2.256 122.571 120.400 -0.141 0.000 2.473 14 K HA -0.017 4.304 4.320 0.001 0.000 0.277 14 K C -0.739 175.738 176.600 -0.204 0.000 1.052 14 K CA 1.126 57.319 56.287 -0.157 0.000 1.114 14 K CB 0.167 32.607 32.500 -0.099 0.000 0.869 14 K HN 0.872 nan 8.250 nan 0.000 0.481 15 T N -0.577 113.818 114.554 -0.264 0.000 2.883 15 T HA 0.127 4.478 4.350 0.001 0.000 0.301 15 T C 0.871 175.401 174.700 -0.283 0.000 1.158 15 T CA -0.987 60.934 62.100 -0.299 0.000 1.007 15 T CB 1.566 70.171 68.868 -0.437 0.000 1.186 15 T HN 0.663 nan 8.240 nan 0.000 0.499 16 E N 0.665 120.723 120.200 -0.238 0.000 2.070 16 E HA -0.208 4.143 4.350 0.001 0.000 0.197 16 E C 2.248 178.712 176.600 -0.228 0.000 1.004 16 E CA 1.684 57.973 56.400 -0.185 0.000 0.805 16 E CB -0.470 29.146 29.700 -0.140 0.000 0.744 16 E HN 0.777 nan 8.360 nan 0.000 0.451 17 A N 0.825 123.423 122.820 -0.371 0.000 1.902 17 A HA -0.213 4.107 4.320 0.001 0.000 0.217 17 A C 2.327 179.634 177.584 -0.462 0.000 1.181 17 A CA 2.276 54.050 52.037 -0.439 0.000 0.623 17 A CB -0.760 17.773 19.000 -0.779 0.000 0.818 17 A HN 0.464 nan 8.150 nan 0.000 0.443 18 S N -0.761 114.549 115.700 -0.650 0.000 2.428 18 S HA -0.120 4.351 4.470 0.001 0.000 0.230 18 S C 1.712 176.260 174.600 -0.087 0.000 1.014 18 S CA 1.425 59.454 58.200 -0.285 0.000 0.957 18 S CB -0.180 62.821 63.200 -0.332 0.000 0.784 18 S HN 0.478 nan 8.310 nan 0.000 0.499 19 E N 2.007 122.131 120.200 -0.126 0.000 2.046 19 E HA 0.028 4.378 4.350 0.001 0.000 0.190 19 E C 2.205 178.798 176.600 -0.013 0.000 0.982 19 E CA 1.026 57.392 56.400 -0.056 0.000 0.800 19 E CB -0.350 29.305 29.700 -0.074 0.000 0.756 19 E HN 0.621 nan 8.360 nan 0.000 0.449 20 R N -0.592 119.898 120.500 -0.016 0.000 2.091 20 R HA -0.093 4.247 4.340 0.001 0.000 0.238 20 R C 1.371 177.709 176.300 0.064 0.000 1.136 20 R CA 1.687 57.800 56.100 0.023 0.000 0.959 20 R CB -0.431 29.887 30.300 0.030 0.000 0.856 20 R HN 0.252 nan 8.270 nan 0.000 0.437 21 C N 0.970 120.337 119.300 0.111 0.000 2.509 21 C HA 0.289 4.749 4.460 0.001 0.000 0.301 21 C C 1.199 176.258 174.990 0.115 0.000 1.317 21 C CA 0.153 59.258 59.018 0.145 0.000 1.667 21 C CB -1.075 26.830 27.740 0.275 0.000 1.717 21 C HN 0.805 nan 8.230 nan 0.000 0.595 22 G N 1.345 110.196 108.800 0.085 0.000 2.296 22 G HA2 -0.275 3.686 3.960 0.001 0.000 0.282 22 G HA3 -0.275 3.686 3.960 0.001 0.000 0.282 22 G C 0.062 175.039 174.900 0.127 0.000 1.014 22 G CA 0.017 45.168 45.100 0.084 0.000 0.812 22 G HN 0.643 nan 8.290 nan 0.000 0.508 23 L N -0.244 121.062 121.223 0.138 0.000 2.416 23 L HA 0.527 4.867 4.340 0.001 0.000 0.272 23 L C 0.528 177.523 176.870 0.207 0.000 1.161 23 L CA -0.028 54.931 54.840 0.198 0.000 0.845 23 L CB 1.343 43.474 42.059 0.120 0.000 1.119 23 L HN 0.380 nan 8.230 nan 0.000 0.464 24 Q N 2.736 122.743 119.800 0.345 0.000 2.378 24 Q HA 0.464 4.804 4.340 0.001 0.000 0.262 24 Q C -0.357 175.777 176.000 0.223 0.000 0.978 24 Q CA 0.395 56.329 55.803 0.219 0.000 0.918 24 Q CB 2.257 31.069 28.738 0.124 0.000 1.415 24 Q HN 0.829 nan 8.270 nan 0.000 0.409 25 G N 2.405 111.299 108.800 0.157 0.000 2.512 25 G HA2 -0.201 3.760 3.960 0.001 0.000 0.240 25 G HA3 -0.201 3.760 3.960 0.001 0.000 0.240 25 G C -0.949 173.972 174.900 0.035 0.000 1.246 25 G CA -0.143 44.990 45.100 0.054 0.000 0.919 25 G HN 0.742 nan 8.290 nan 0.000 0.577 26 S N -0.101 115.456 115.700 -0.238 0.000 2.578 26 S HA 0.839 5.310 4.470 0.001 0.000 0.283 26 S C -0.928 173.169 174.600 -0.839 0.000 1.195 26 S CA -0.152 57.733 58.200 -0.525 0.000 1.050 26 S CB 1.291 63.983 63.200 -0.847 0.000 1.012 26 S HN 0.622 nan 8.310 nan 0.000 0.511 27 Y N -0.106 119.846 120.300 -0.580 0.000 2.728 27 Y HA 0.518 5.068 4.550 0.001 0.000 0.330 27 Y C -0.496 175.233 175.900 -0.284 0.000 1.234 27 Y CA -1.224 56.692 58.100 -0.307 0.000 1.070 27 Y CB 0.730 39.146 38.460 -0.073 0.000 1.300 27 Y HN 0.346 nan 8.280 nan 0.000 0.467 28 I N 2.893 123.544 120.570 0.135 0.000 2.339 28 I HA 0.259 4.429 4.170 0.001 0.000 0.290 28 I C -0.947 175.213 176.117 0.071 0.000 0.994 28 I CA -0.574 60.805 61.300 0.132 0.000 1.191 28 I CB 1.172 39.272 38.000 0.167 0.000 1.343 28 I HN 0.360 nan 8.210 nan 0.000 0.458 29 L N 8.116 129.361 121.223 0.036 0.000 2.282 29 L HA 0.486 4.826 4.340 0.001 0.000 0.288 29 L C -0.138 176.803 176.870 0.120 0.000 1.033 29 L CA -0.169 54.665 54.840 -0.010 0.000 0.807 29 L CB 0.979 42.922 42.059 -0.192 0.000 1.209 29 L HN 0.576 nan 8.230 nan 0.000 0.423 30 R N 4.388 124.943 120.500 0.092 0.000 2.437 30 R HA 0.589 4.930 4.340 0.001 0.000 0.310 30 R C -1.692 174.660 176.300 0.087 0.000 0.955 30 R CA -0.685 55.474 56.100 0.097 0.000 0.851 30 R CB 1.572 31.906 30.300 0.057 0.000 1.161 30 R HN 0.541 nan 8.270 nan 0.000 0.446 31 V N 5.263 125.251 119.914 0.124 0.000 2.368 31 V HA 0.196 4.316 4.120 0.001 0.000 0.266 31 V C 0.231 176.377 176.094 0.086 0.000 1.045 31 V CA -0.095 62.265 62.300 0.101 0.000 0.899 31 V CB 1.051 32.931 31.823 0.095 0.000 1.006 31 V HN 0.832 nan 8.190 nan 0.000 0.470 32 E N 3.146 123.382 120.200 0.060 0.000 2.664 32 E HA 0.622 4.972 4.350 0.001 0.000 0.245 32 E C 1.249 177.896 176.600 0.079 0.000 1.016 32 E CA -0.365 56.046 56.400 0.019 0.000 0.963 32 E CB 1.034 30.696 29.700 -0.064 0.000 1.360 32 E HN 0.512 nan 8.360 nan 0.000 0.472 33 A N 0.529 123.363 122.820 0.024 0.000 1.930 33 A HA -0.161 4.160 4.320 0.001 0.000 0.217 33 A C 1.225 178.885 177.584 0.127 0.000 1.175 33 A CA 1.803 53.883 52.037 0.071 0.000 0.627 33 A CB -0.373 18.632 19.000 0.009 0.000 0.815 33 A HN 0.552 nan 8.150 nan 0.000 0.443 34 E N -1.125 119.019 120.200 -0.094 0.000 2.759 34 E HA 0.299 4.650 4.350 0.001 0.000 0.220 34 E C -0.226 175.897 176.600 -0.795 0.000 0.974 34 E CA 0.046 56.310 56.400 -0.226 0.000 1.148 34 E CB -0.172 29.440 29.700 -0.148 0.000 1.059 34 E HN 0.694 nan 8.360 nan 0.000 0.493 35 K N -0.382 119.392 120.400 -1.043 0.000 2.642 35 K HA 0.488 4.808 4.320 0.001 0.000 0.290 35 K C -1.492 174.753 176.600 -0.591 0.000 1.006 35 K CA -0.871 54.822 56.287 -0.990 0.000 0.869 35 K CB 0.866 33.067 32.500 -0.498 0.000 1.499 35 K HN -0.026 nan 8.250 nan 0.000 0.403 36 L N 1.440 122.485 121.223 -0.295 0.000 2.309 36 L HA 0.532 4.873 4.340 0.001 0.000 0.282 36 L C -0.696 176.242 176.870 0.113 0.000 1.036 36 L CA -0.691 54.140 54.840 -0.014 0.000 0.806 36 L CB 2.175 44.252 42.059 0.031 0.000 1.220 36 L HN 0.758 nan 8.230 nan 0.000 0.429 37 T N 3.408 118.029 114.554 0.111 0.000 2.856 37 T HA 0.517 4.867 4.350 0.001 0.000 0.283 37 T C -0.808 173.920 174.700 0.047 0.000 1.008 37 T CA -0.443 61.714 62.100 0.094 0.000 0.997 37 T CB 2.081 71.046 68.868 0.163 0.000 0.992 37 T HN 0.230 nan 8.240 nan 0.000 0.454 38 L N 3.853 125.022 121.223 -0.091 0.000 2.307 38 L HA 0.732 5.072 4.340 0.001 0.000 0.284 38 L C -1.618 175.232 176.870 -0.033 0.000 1.023 38 L CA -0.406 54.423 54.840 -0.018 0.000 0.810 38 L CB 0.596 42.646 42.059 -0.016 0.000 1.231 38 L HN 0.514 nan 8.230 nan 0.000 0.423 39 L N 3.798 125.069 121.223 0.080 0.000 2.323 39 L HA 0.853 5.194 4.340 0.001 0.000 0.265 39 L C -0.215 176.772 176.870 0.195 0.000 1.012 39 L CA -0.258 54.640 54.840 0.097 0.000 0.820 39 L CB 2.451 44.553 42.059 0.071 0.000 1.334 39 L HN 0.646 nan 8.230 nan 0.000 0.427 40 T N -0.543 114.090 114.554 0.132 0.000 2.864 40 T HA 0.556 4.907 4.350 0.001 0.000 0.299 40 T C -0.547 174.192 174.700 0.065 0.000 1.166 40 T CA -0.846 61.314 62.100 0.100 0.000 1.007 40 T CB 1.264 70.182 68.868 0.084 0.000 1.219 40 T HN 0.290 nan 8.240 nan 0.000 0.506 41 L N 1.897 123.152 121.223 0.054 0.000 2.455 41 L HA 0.404 4.745 4.340 0.001 0.000 0.272 41 L C 1.355 178.243 176.870 0.030 0.000 1.174 41 L CA -0.307 54.559 54.840 0.044 0.000 0.869 41 L CB 0.071 42.156 42.059 0.043 0.000 1.130 41 L HN 0.938 nan 8.230 nan 0.000 0.474 42 G N 2.023 110.837 108.800 0.024 0.000 2.398 42 G HA2 0.275 4.235 3.960 0.001 0.000 0.246 42 G HA3 0.275 4.235 3.960 0.001 0.000 0.246 42 G C 0.893 175.802 174.900 0.014 0.000 1.289 42 G CA 0.151 45.261 45.100 0.016 0.000 0.869 42 G HN 0.915 nan 8.290 nan 0.000 0.543 43 A N 1.707 124.534 122.820 0.013 0.000 1.933 43 A HA -0.085 4.236 4.320 0.001 0.000 0.218 43 A C 2.186 179.775 177.584 0.009 0.000 1.175 43 A CA 2.175 54.219 52.037 0.011 0.000 0.628 43 A CB -0.272 18.735 19.000 0.011 0.000 0.814 43 A HN 0.654 nan 8.150 nan 0.000 0.444 44 Q N 0.167 119.972 119.800 0.007 0.000 2.141 44 Q HA -0.058 4.283 4.340 0.001 0.000 0.194 44 Q C 2.258 178.262 176.000 0.006 0.000 0.975 44 Q CA 2.285 58.091 55.803 0.006 0.000 0.834 44 Q CB -0.393 28.348 28.738 0.004 0.000 0.916 44 Q HN 0.605 nan 8.270 nan 0.000 0.484 45 S N -0.295 115.409 115.700 0.006 0.000 2.419 45 S HA -0.185 4.286 4.470 0.001 0.000 0.235 45 S C 0.898 175.502 174.600 0.007 0.000 1.019 45 S CA 1.110 59.313 58.200 0.006 0.000 0.982 45 S CB -0.291 62.913 63.200 0.007 0.000 0.789 45 S HN 0.513 nan 8.310 nan 0.000 0.490 46 Q N 0.414 120.220 119.800 0.010 0.000 2.481 46 Q HA -0.174 4.166 4.340 0.001 0.000 0.272 46 Q C -0.235 175.773 176.000 0.013 0.000 1.157 46 Q CA 1.254 57.064 55.803 0.011 0.000 0.935 46 Q CB -2.308 26.434 28.738 0.007 0.000 1.338 46 Q HN 0.972 nan 8.270 nan 0.000 0.494 47 I N -4.801 115.778 120.570 0.015 0.000 3.145 47 I HA 0.588 4.758 4.170 0.001 0.000 0.313 47 I C -0.377 175.755 176.117 0.025 0.000 1.122 47 I CA -1.825 59.486 61.300 0.017 0.000 0.987 47 I CB 0.986 38.993 38.000 0.012 0.000 1.236 47 I HN -0.143 nan 8.210 nan 0.000 0.453 48 L N 2.813 124.055 121.223 0.031 0.000 2.455 48 L HA 0.273 4.613 4.340 0.001 0.000 0.272 48 L C -0.009 176.880 176.870 0.030 0.000 1.174 48 L CA 0.755 55.620 54.840 0.041 0.000 0.869 48 L CB -0.081 42.008 42.059 0.050 0.000 1.130 48 L HN 0.768 nan 8.230 nan 0.000 0.474 49 E N 4.017 124.233 120.200 0.028 0.000 2.340 49 E HA 0.544 4.894 4.350 0.001 0.000 0.273 49 E C -2.756 173.833 176.600 -0.019 0.000 0.891 49 E CA -2.406 53.999 56.400 0.008 0.000 0.757 49 E CB 1.158 30.857 29.700 -0.000 0.000 1.231 49 E HN 0.232 nan 8.360 nan 0.000 0.439 50 P HA -0.049 nan 4.420 nan 0.000 0.265 50 P C -0.360 176.790 177.300 -0.250 0.000 1.193 50 P CA -0.196 62.795 63.100 -0.182 0.000 0.765 50 P CB 0.542 32.079 31.700 -0.271 0.000 0.823 51 L N 3.864 124.917 121.223 -0.284 0.000 2.526 51 L HA 0.415 4.755 4.340 0.001 0.000 0.210 51 L C -0.183 176.402 176.870 -0.475 0.000 1.048 51 L CA 1.240 55.927 54.840 -0.256 0.000 0.852 51 L CB -0.023 41.987 42.059 -0.081 0.000 1.128 51 L HN 0.227 nan 8.230 nan 0.000 0.482 52 L N -0.972 119.847 121.223 -0.674 0.000 2.472 52 L HA 0.384 4.725 4.340 0.001 0.000 0.260 52 L C -1.457 174.723 176.870 -1.151 0.000 0.963 52 L CA -0.408 53.839 54.840 -0.988 0.000 0.829 52 L CB 2.470 43.831 42.059 -1.163 0.000 1.348 52 L HN -0.188 nan 8.230 nan 0.000 0.408 53 F N 0.994 120.442 119.950 -0.837 0.000 2.480 53 F HA 0.484 5.011 4.527 0.001 0.000 0.329 53 F C -0.655 174.692 175.800 -0.754 0.000 1.091 53 F CA -0.570 57.045 58.000 -0.642 0.000 0.972 53 F CB 2.098 40.881 39.000 -0.361 0.000 1.150 53 F HN 0.280 nan 8.300 nan 0.000 0.467 54 W N 3.557 124.847 121.300 -0.015 0.000 2.492 54 W HA 0.278 4.938 4.660 0.000 0.000 0.287 54 W C -2.879 173.511 176.519 -0.216 0.000 1.008 54 W CA -2.477 54.797 57.345 -0.118 0.000 1.557 54 W CB 0.883 30.205 29.460 -0.229 0.000 1.419 54 W HN 0.181 nan 8.180 nan 0.000 0.408 55 P HA -0.076 nan 4.420 nan 0.000 0.262 55 P C 0.926 178.183 177.300 -0.071 0.000 1.182 55 P CA 0.765 63.774 63.100 -0.152 0.000 0.761 55 P CB 0.566 32.223 31.700 -0.072 0.000 0.795 56 Y N 1.309 121.604 120.300 -0.010 0.000 2.102 56 Y HA -0.297 4.254 4.550 0.000 0.000 0.280 56 Y C 2.578 178.497 175.900 0.033 0.000 1.178 56 Y CA 1.631 59.724 58.100 -0.012 0.000 1.146 56 Y CB -1.178 37.256 38.460 -0.045 0.000 0.968 56 Y HN 0.361 nan 8.280 nan 0.000 0.504 57 T N -1.466 113.194 114.554 0.177 0.000 3.139 57 T HA -0.106 4.244 4.350 0.001 0.000 0.267 57 T C 1.046 175.813 174.700 0.112 0.000 1.164 57 T CA 0.925 63.099 62.100 0.124 0.000 1.075 57 T CB -0.564 68.351 68.868 0.078 0.000 0.904 57 T HN 0.376 nan 8.240 nan 0.000 0.540 58 L N -0.256 121.042 121.223 0.126 0.000 2.808 58 L HA 0.468 4.808 4.340 0.001 0.000 0.246 58 L C 0.253 177.226 176.870 0.172 0.000 1.153 58 L CA -0.280 54.639 54.840 0.132 0.000 0.956 58 L CB 0.195 42.327 42.059 0.121 0.000 1.270 58 L HN 0.221 nan 8.230 nan 0.000 0.528 59 L N -0.067 121.271 121.223 0.192 0.000 2.325 59 L HA 0.343 4.683 4.340 0.001 0.000 0.279 59 L C 1.225 178.213 176.870 0.197 0.000 1.054 59 L CA -0.343 54.630 54.840 0.221 0.000 0.804 59 L CB 1.842 44.049 42.059 0.247 0.000 1.200 59 L HN 0.101 nan 8.230 nan 0.000 0.436 60 R N 1.707 122.314 120.500 0.179 0.000 2.119 60 R HA 0.056 4.396 4.340 0.001 0.000 0.222 60 R C -0.060 176.308 176.300 0.113 0.000 1.088 60 R CA 0.678 56.854 56.100 0.127 0.000 0.984 60 R CB 0.169 30.529 30.300 0.099 0.000 0.884 60 R HN 0.633 nan 8.270 nan 0.000 0.447 61 R N -1.290 119.303 120.500 0.155 0.000 2.828 61 R HA 0.216 4.556 4.340 0.001 0.000 0.280 61 R C -1.888 174.544 176.300 0.220 0.000 1.020 61 R CA -1.096 55.060 56.100 0.093 0.000 0.855 61 R CB 0.566 30.868 30.300 0.004 0.000 1.278 61 R HN 0.010 nan 8.270 nan 0.000 0.495 62 Y N -1.304 119.056 120.300 0.100 0.000 2.581 62 Y HA 0.917 5.467 4.550 0.000 0.000 0.337 62 Y C -0.632 175.354 175.900 0.144 0.000 1.108 62 Y CA -0.545 57.610 58.100 0.092 0.000 1.033 62 Y CB 1.721 40.264 38.460 0.140 0.000 1.318 62 Y HN 1.091 nan 8.280 nan 0.000 0.459 63 G N 1.339 110.237 108.800 0.165 0.000 2.619 63 G HA2 0.787 4.747 3.960 0.001 0.000 0.305 63 G HA3 0.787 4.747 3.960 0.001 0.000 0.305 63 G C -1.918 173.010 174.900 0.047 0.000 1.330 63 G CA -1.107 44.075 45.100 0.136 0.000 0.789 63 G HN 1.067 nan 8.290 nan 0.000 0.487 64 R N -0.943 119.547 120.500 -0.016 0.000 2.741 64 R HA 0.749 5.090 4.340 0.001 0.000 0.276 64 R C -1.712 174.566 176.300 -0.036 0.000 1.028 64 R CA -0.669 55.458 56.100 0.045 0.000 0.865 64 R CB 0.667 31.120 30.300 0.256 0.000 1.268 64 R HN 0.848 nan 8.270 nan 0.000 0.475 65 D N -1.167 119.240 120.400 0.011 0.000 2.752 65 D HA 0.309 4.950 4.640 0.001 0.000 0.313 65 D C -0.379 175.937 176.300 0.027 0.000 1.225 65 D CA -0.979 53.016 54.000 -0.009 0.000 0.976 65 D CB 0.606 41.394 40.800 -0.021 0.000 1.443 65 D HN 0.600 nan 8.370 nan 0.000 0.515 66 K N -0.573 119.839 120.400 0.019 0.000 2.574 66 K HA 0.180 4.501 4.320 0.001 0.000 0.193 66 K C 0.163 176.793 176.600 0.050 0.000 1.035 66 K CA 0.381 56.689 56.287 0.035 0.000 0.982 66 K CB -0.011 32.504 32.500 0.024 0.000 0.795 66 K HN 0.167 nan 8.250 nan 0.000 0.491 70 S N 5.182 120.458 115.700 -0.707 0.000 2.537 70 S HA 0.917 5.388 4.470 0.001 0.000 0.270 70 S C -1.772 172.569 174.600 -0.432 0.000 1.142 70 S CA -0.381 57.517 58.200 -0.502 0.000 0.870 70 S CB 1.214 64.226 63.200 -0.313 0.000 1.112 70 S HN 1.131 nan 8.310 nan 0.000 0.466 71 F N 0.466 120.253 119.950 -0.272 0.000 2.686 71 F HA 0.729 5.257 4.527 0.001 0.000 0.311 71 F C -0.837 174.925 175.800 -0.064 0.000 1.128 71 F CA -0.900 57.024 58.000 -0.128 0.000 0.946 71 F CB 1.355 40.308 39.000 -0.079 0.000 1.336 71 F HN 0.541 nan 8.300 nan 0.000 0.457 72 E N 1.576 121.905 120.200 0.216 0.000 2.141 72 E HA 0.627 4.978 4.350 0.001 0.000 0.259 72 E C -0.884 175.875 176.600 0.265 0.000 0.883 72 E CA -0.933 55.552 56.400 0.141 0.000 0.744 72 E CB 1.525 31.266 29.700 0.069 0.000 1.150 72 E HN 0.975 nan 8.360 nan 0.000 0.420 73 A N 3.215 126.235 122.820 0.333 0.000 2.477 73 A HA 0.504 4.825 4.320 0.001 0.000 0.246 73 A C 0.600 178.343 177.584 0.265 0.000 1.078 73 A CA 0.334 52.588 52.037 0.361 0.000 0.770 73 A CB 0.734 20.045 19.000 0.519 0.000 1.011 73 A HN 0.672 nan 8.150 nan 0.000 0.494 74 G N 0.550 109.486 108.800 0.228 0.000 2.557 74 G HA2 0.388 4.349 3.960 0.001 0.000 0.292 74 G HA3 0.388 4.349 3.960 0.001 0.000 0.292 74 G C 0.804 175.799 174.900 0.159 0.000 1.237 74 G CA -0.558 44.640 45.100 0.164 0.000 0.978 74 G HN 0.818 nan 8.290 nan 0.000 0.498 75 R N -0.647 119.923 120.500 0.117 0.000 2.113 75 R HA -0.119 4.221 4.340 0.001 0.000 0.244 75 R C 2.534 178.897 176.300 0.106 0.000 1.142 75 R CA 1.544 57.705 56.100 0.102 0.000 0.953 75 R CB -0.183 30.161 30.300 0.074 0.000 0.860 75 R HN 0.413 nan 8.270 nan 0.000 0.438 76 R N -0.112 120.446 120.500 0.098 0.000 2.357 76 R HA 0.035 4.375 4.340 0.001 0.000 0.202 76 R C 0.397 176.757 176.300 0.100 0.000 1.047 76 R CA -0.028 56.123 56.100 0.085 0.000 1.034 76 R CB -0.210 30.131 30.300 0.068 0.000 0.875 76 R HN 0.177 nan 8.270 nan 0.000 0.473 77 C N 1.154 120.543 119.300 0.149 0.000 2.644 77 C HA 0.100 4.560 4.460 0.001 0.000 0.417 77 C C -0.770 174.290 174.990 0.116 0.000 1.304 77 C CA -1.442 57.679 59.018 0.171 0.000 2.035 77 C CB 1.255 29.203 27.740 0.347 0.000 2.673 77 C HN 0.232 nan 8.230 nan 0.000 0.602 78 P HA -0.139 nan 4.420 nan 0.000 0.218 78 P C 1.475 178.775 177.300 0.001 0.000 1.146 78 P CA 1.802 64.890 63.100 -0.020 0.000 0.813 78 P CB -0.004 31.633 31.700 -0.106 0.000 0.778 79 S N -2.233 113.496 115.700 0.048 0.000 2.527 79 S HA 0.311 4.781 4.470 0.001 0.000 0.222 79 S C 1.109 175.877 174.600 0.280 0.000 0.985 79 S CA 0.341 58.659 58.200 0.197 0.000 0.921 79 S CB -0.986 62.460 63.200 0.411 0.000 0.772 79 S HN 0.372 nan 8.310 nan 0.000 0.529 80 G N 1.675 110.617 108.800 0.237 0.000 2.707 80 G HA2 -0.019 3.941 3.960 0.001 0.000 0.686 80 G HA3 -0.019 3.941 3.960 0.001 0.000 0.686 80 G C -3.243 171.817 174.900 0.267 0.000 1.315 80 G CA -0.609 44.612 45.100 0.201 0.000 0.832 80 G HN 0.347 nan 8.290 nan 0.000 0.573 81 P HA 0.540 nan 4.420 nan 0.000 0.272 81 P C 0.726 178.121 177.300 0.160 0.000 1.240 81 P CA 1.319 64.528 63.100 0.181 0.000 0.791 81 P CB 1.320 33.087 31.700 0.112 0.000 0.978 82 G N -0.228 108.647 108.800 0.125 0.000 2.347 82 G HA2 0.066 4.026 3.960 0.001 0.000 0.477 82 G HA3 0.066 4.026 3.960 0.001 0.000 0.477 82 G C -1.205 173.664 174.900 -0.052 0.000 1.349 82 G CA -0.798 44.304 45.100 0.002 0.000 1.000 82 G HN 0.550 nan 8.290 nan 0.000 0.605 83 T N 0.588 114.996 114.554 -0.243 0.000 2.845 83 T HA 0.628 4.979 4.350 0.001 0.000 0.288 83 T C -0.771 173.502 174.700 -0.711 0.000 0.980 83 T CA 0.323 62.206 62.100 -0.363 0.000 1.071 83 T CB 0.762 69.441 68.868 -0.316 0.000 0.941 83 T HN 0.422 nan 8.240 nan 0.000 0.487 84 F N 1.515 120.947 119.950 -0.864 0.000 2.493 84 F HA 0.477 5.004 4.527 0.001 0.000 0.329 84 F C 0.598 175.745 175.800 -1.088 0.000 1.126 84 F CA -0.651 56.708 58.000 -1.068 0.000 0.937 84 F CB 2.191 40.352 39.000 -1.398 0.000 1.146 84 F HN 0.403 nan 8.300 nan 0.000 0.442 85 T N 4.268 118.345 114.554 -0.796 0.000 2.881 85 T HA 0.621 4.972 4.350 0.001 0.000 0.290 85 T C -1.253 173.106 174.700 -0.567 0.000 1.000 85 T CA -0.568 61.220 62.100 -0.519 0.000 0.978 85 T CB 0.770 69.429 68.868 -0.348 0.000 0.997 85 T HN 0.172 nan 8.240 nan 0.000 0.443 86 F N 1.571 121.530 119.950 0.016 0.000 2.529 86 F HA 0.518 5.045 4.527 0.001 0.000 0.320 86 F C 0.399 176.251 175.800 0.088 0.000 1.118 86 F CA -1.165 56.884 58.000 0.081 0.000 0.915 86 F CB 1.903 41.000 39.000 0.162 0.000 1.161 86 F HN 0.314 nan 8.300 nan 0.000 0.445 87 Q N 1.543 121.475 119.800 0.219 0.000 2.352 87 Q HA 0.567 4.907 4.340 0.001 0.000 0.260 87 Q C -0.154 175.958 176.000 0.186 0.000 0.976 87 Q CA 0.405 56.302 55.803 0.156 0.000 0.881 87 Q CB 1.150 29.955 28.738 0.112 0.000 1.235 87 Q HN 0.771 nan 8.270 nan 0.000 0.419 88 T N -0.235 114.417 114.554 0.164 0.000 3.121 88 T HA 0.158 4.508 4.350 0.001 0.000 0.377 88 T C -0.235 174.551 174.700 0.142 0.000 1.820 88 T CA -0.002 62.199 62.100 0.169 0.000 1.098 88 T CB -0.340 68.635 68.868 0.179 0.000 1.681 88 T HN 0.580 nan 8.240 nan 0.000 0.492 89 S N 2.292 118.075 115.700 0.138 0.000 2.575 89 S HA 0.182 4.652 4.470 0.001 0.000 0.215 89 S C 0.894 175.559 174.600 0.107 0.000 0.966 89 S CA -0.013 58.254 58.200 0.111 0.000 0.911 89 S CB -0.115 63.147 63.200 0.104 0.000 0.780 89 S HN 0.710 nan 8.310 nan 0.000 0.514 90 Q N 0.849 120.719 119.800 0.115 0.000 2.211 90 Q HA 0.330 4.671 4.340 0.001 0.000 0.231 90 Q C 1.695 177.696 176.000 0.002 0.000 0.865 90 Q CA -0.022 55.833 55.803 0.088 0.000 0.997 90 Q CB 0.212 29.051 28.738 0.169 0.000 1.101 90 Q HN 0.653 nan 8.270 nan 0.000 0.468 91 G N 1.643 110.487 108.800 0.073 0.000 2.476 91 G HA2 -0.354 3.606 3.960 0.001 0.000 0.218 91 G HA3 -0.354 3.606 3.960 0.001 0.000 0.218 91 G C 1.155 176.141 174.900 0.143 0.000 1.164 91 G CA 1.048 46.235 45.100 0.146 0.000 0.768 91 G HN 0.458 nan 8.290 nan 0.000 0.560 92 N N 0.133 118.894 118.700 0.102 0.000 2.166 92 N HA -0.122 4.618 4.740 0.001 0.000 0.186 92 N C 1.674 177.262 175.510 0.129 0.000 1.019 92 N CA 1.037 54.164 53.050 0.128 0.000 0.856 92 N CB -0.086 38.447 38.487 0.076 0.000 0.993 92 N HN 0.277 nan 8.380 nan 0.000 0.426 93 D N 0.724 121.149 120.400 0.042 0.000 2.123 93 D HA -0.151 4.490 4.640 0.001 0.000 0.196 93 D C 1.980 178.174 176.300 -0.176 0.000 0.992 93 D CA 1.025 55.040 54.000 0.025 0.000 0.833 93 D CB -0.036 40.851 40.800 0.145 0.000 0.954 93 D HN 0.451 nan 8.370 nan 0.000 0.455 94 I N 0.273 120.508 120.570 -0.558 0.000 2.252 94 I HA -0.216 3.954 4.170 0.001 0.000 0.245 94 I C 2.375 178.245 176.117 -0.411 0.000 1.102 94 I CA 0.576 61.338 61.300 -0.897 0.000 1.385 94 I CB -0.279 36.885 38.000 -1.394 0.000 1.064 94 I HN -0.107 nan 8.210 nan 0.000 0.414 95 F N 1.714 121.563 119.950 -0.169 0.000 2.134 95 F HA -0.247 4.280 4.527 0.001 0.000 0.299 95 F C 2.650 178.489 175.800 0.065 0.000 1.097 95 F CA 1.728 59.812 58.000 0.141 0.000 1.264 95 F CB -0.236 38.924 39.000 0.268 0.000 1.001 95 F HN 0.025 nan 8.300 nan 0.000 0.479 96 Q N -0.099 119.812 119.800 0.185 0.000 2.050 96 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 96 Q C 2.472 178.443 176.000 -0.048 0.000 0.980 96 Q CA 1.553 57.415 55.803 0.098 0.000 0.840 96 Q CB -0.509 28.307 28.738 0.131 0.000 0.898 96 Q HN 0.537 nan 8.270 nan 0.000 0.424 97 A N 0.023 122.809 122.820 -0.056 0.000 1.969 97 A HA -0.109 4.211 4.320 0.001 0.000 0.218 97 A C 2.240 179.721 177.584 -0.172 0.000 1.169 97 A CA 1.113 53.115 52.037 -0.058 0.000 0.635 97 A CB -0.451 18.575 19.000 0.043 0.000 0.810 97 A HN 0.219 nan 8.150 nan 0.000 0.445 98 V N -0.244 119.481 119.914 -0.315 0.000 2.379 98 V HA -0.224 3.896 4.120 0.001 0.000 0.245 98 V C 2.465 178.195 176.094 -0.607 0.000 1.044 98 V CA 2.158 64.135 62.300 -0.538 0.000 1.036 98 V CB -0.573 30.793 31.823 -0.762 0.000 0.664 98 V HN 0.741 nan 8.190 nan 0.000 0.453 99 E N 0.232 120.145 120.200 -0.480 0.000 2.051 99 E HA -0.218 4.132 4.350 0.001 0.000 0.192 99 E C 2.236 178.711 176.600 -0.209 0.000 0.991 99 E CA 1.379 57.584 56.400 -0.325 0.000 0.799 99 E CB -0.208 29.301 29.700 -0.318 0.000 0.748 99 E HN 0.564 nan 8.360 nan 0.000 0.449 100 A N 0.908 123.635 122.820 -0.156 0.000 1.969 100 A HA -0.037 4.283 4.320 0.001 0.000 0.218 100 A C 2.308 179.829 177.584 -0.105 0.000 1.169 100 A CA 1.499 53.480 52.037 -0.093 0.000 0.635 100 A CB -0.548 18.424 19.000 -0.047 0.000 0.810 100 A HN 0.392 nan 8.150 nan 0.000 0.445 101 A N 0.169 122.897 122.820 -0.153 0.000 1.877 101 A HA -0.090 4.231 4.320 0.001 0.000 0.216 101 A C 2.107 179.609 177.584 -0.136 0.000 1.186 101 A CA 1.552 53.526 52.037 -0.106 0.000 0.620 101 A CB -0.578 18.386 19.000 -0.061 0.000 0.822 101 A HN 0.487 nan 8.150 nan 0.000 0.443 102 I N 0.260 120.644 120.570 -0.310 0.000 2.202 102 I HA -0.349 3.821 4.170 0.001 0.000 0.242 102 I C 2.927 178.985 176.117 -0.099 0.000 1.091 102 I CA 1.816 62.971 61.300 -0.242 0.000 1.368 102 I CB -0.522 37.276 38.000 -0.336 0.000 1.058 102 I HN 0.605 nan 8.210 nan 0.000 0.410 103 Q N 0.687 120.434 119.800 -0.089 0.000 2.050 103 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 103 Q C 2.097 178.080 176.000 -0.027 0.000 0.980 103 Q CA 1.252 57.030 55.803 -0.042 0.000 0.840 103 Q CB -0.623 28.095 28.738 -0.033 0.000 0.898 103 Q HN 0.506 nan 8.270 nan 0.000 0.424 104 Q N 0.688 120.469 119.800 -0.031 0.000 2.077 104 Q HA -0.273 4.068 4.340 0.001 0.000 0.206 104 Q C 2.292 178.289 176.000 -0.005 0.000 0.989 104 Q CA 2.015 57.809 55.803 -0.014 0.000 0.853 104 Q CB -0.212 28.518 28.738 -0.013 0.000 0.907 104 Q HN 0.567 nan 8.270 nan 0.000 0.418 105 Q N 0.805 120.604 119.800 -0.001 0.000 2.050 105 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 105 Q C 1.872 177.880 176.000 0.013 0.000 0.980 105 Q CA 1.207 57.021 55.803 0.018 0.000 0.840 105 Q CB 0.132 28.901 28.738 0.052 0.000 0.898 105 Q HN 0.227 nan 8.270 nan 0.000 0.424 106 K N -0.070 120.334 120.400 0.006 0.000 2.209 106 K HA -0.081 4.239 4.320 0.001 0.000 0.204 106 K C 1.390 177.994 176.600 0.006 0.000 1.048 106 K CA 0.841 57.133 56.287 0.009 0.000 0.940 106 K CB -0.072 32.431 32.500 0.005 0.000 0.729 106 K HN 0.156 nan 8.250 nan 0.000 0.451 107 A N 1.522 124.343 122.820 0.002 0.000 2.305 107 A HA -0.102 4.219 4.320 0.001 0.000 0.236 107 A C 0.913 178.499 177.584 0.003 0.000 1.392 107 A CA 0.607 52.645 52.037 0.002 0.000 1.205 107 A CB -0.789 18.211 19.000 -0.000 0.000 0.881 107 A HN 0.494 nan 8.150 nan 0.000 0.558 108 Q N -2.893 116.910 119.800 0.005 0.000 2.217 108 Q HA -0.370 3.970 4.340 0.001 0.000 0.170 108 Q C 1.305 177.307 176.000 0.004 0.000 0.597 108 Q CA 1.954 57.760 55.803 0.004 0.000 1.426 108 Q CB -1.631 27.109 28.738 0.003 0.000 1.504 108 Q HN 1.916 nan 8.270 nan 0.000 0.860 109 G N 0.147 108.949 108.800 0.003 0.000 2.498 109 G HA2 -0.427 3.533 3.960 0.001 0.000 0.229 109 G HA3 -0.427 3.533 3.960 0.001 0.000 0.229 109 G C 0.265 175.166 174.900 0.000 0.000 1.156 109 G CA 1.220 46.322 45.100 0.003 0.000 0.680 109 G HN 1.011 nan 8.290 nan 0.000 0.512 110 K N 0.000 120.400 120.400 -0.000 0.000 2.780 110 K HA 0.000 4.320 4.320 0.001 0.000 0.191 110 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 110 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543