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 3efx_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPXXXXXDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 P HA 0.303 nan 4.420 nan 0.000 0.272 2 P C -0.318 176.984 177.300 0.004 0.000 1.223 2 P CA 0.062 63.166 63.100 0.005 0.000 0.784 2 P CB 0.692 32.401 31.700 0.015 0.000 0.923 3 Q N 0.538 120.336 119.800 -0.002 0.000 2.247 3 Q HA 0.101 4.439 4.340 -0.004 0.000 0.211 3 Q C -0.042 175.955 176.000 -0.006 0.000 0.861 3 Q CA 0.058 55.859 55.803 -0.003 0.000 0.949 3 Q CB 0.233 28.967 28.738 -0.005 0.000 1.115 3 Q HN 0.661 nan 8.270 nan 0.000 0.507 4 N N -1.833 116.862 118.700 -0.008 0.000 3.116 4 N HA 0.119 4.857 4.740 -0.004 0.000 0.244 4 N C -0.099 175.402 175.510 -0.016 0.000 1.485 4 N CA -0.698 52.344 53.050 -0.013 0.000 0.884 4 N CB 0.168 38.645 38.487 -0.016 0.000 1.415 4 N HN -0.086 nan 8.380 nan 0.000 0.524 5 I N -0.470 120.084 120.570 -0.025 0.000 2.361 5 I HA -0.216 3.952 4.170 -0.004 0.000 0.251 5 I C 0.904 176.998 176.117 -0.039 0.000 1.133 5 I CA 1.580 62.858 61.300 -0.037 0.000 1.413 5 I CB -0.090 37.878 38.000 -0.053 0.000 1.073 5 I HN 0.727 nan 8.210 nan 0.000 0.424 6 T N 0.154 114.687 114.554 -0.036 0.000 2.770 6 T HA -0.156 4.191 4.350 -0.004 0.000 0.263 6 T C 1.665 176.350 174.700 -0.025 0.000 1.039 6 T CA 1.314 63.392 62.100 -0.037 0.000 1.142 6 T CB -0.182 68.663 68.868 -0.038 0.000 0.868 6 T HN 0.418 nan 8.240 nan 0.000 0.435 7 E N 0.644 120.833 120.200 -0.019 0.000 2.058 7 E HA -0.114 4.233 4.350 -0.004 0.000 0.194 7 E C 2.160 178.762 176.600 0.003 0.000 0.997 7 E CA 0.937 57.329 56.400 -0.013 0.000 0.801 7 E CB -0.255 29.438 29.700 -0.011 0.000 0.746 7 E HN 0.337 nan 8.360 nan 0.000 0.450 8 L N 0.264 121.499 121.223 0.020 0.000 2.046 8 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 8 L C 2.541 179.493 176.870 0.137 0.000 1.077 8 L CA 1.226 56.112 54.840 0.076 0.000 0.747 8 L CB -0.249 41.847 42.059 0.063 0.000 0.896 8 L HN 0.285 nan 8.230 nan 0.000 0.432 9 c N -0.536 118.093 118.600 0.049 0.000 2.429 9 c HA -0.148 4.420 4.570 -0.004 0.000 0.277 9 c C 2.996 177.131 174.090 0.075 0.000 1.262 9 c CA 1.477 57.822 56.329 0.028 0.000 1.733 9 c CB -0.838 41.635 42.510 -0.063 0.000 2.010 9 c HN 0.668 nan 8.230 nan 0.000 0.483 10 S N 0.103 115.814 115.700 0.018 0.000 2.474 10 S HA -0.120 4.347 4.470 -0.004 0.000 0.235 10 S C 1.460 176.023 174.600 -0.062 0.000 0.997 10 S CA 0.882 59.069 58.200 -0.023 0.000 0.949 10 S CB -0.427 62.750 63.200 -0.039 0.000 0.766 10 S HN 0.714 nan 8.310 nan 0.000 0.517 11 E N -0.359 119.800 120.200 -0.069 0.000 2.482 11 E HA 0.008 4.356 4.350 -0.004 0.000 0.196 11 E C -0.723 175.590 176.600 -0.478 0.000 1.047 11 E CA 0.462 56.698 56.400 -0.273 0.000 0.869 11 E CB 0.185 29.679 29.700 -0.344 0.000 0.836 11 E HN 0.542 nan 8.360 nan 0.000 0.520 12 Y N -0.573 119.709 120.300 -0.029 0.000 2.429 12 Y HA 0.269 4.827 4.550 0.012 0.000 0.342 12 Y C 0.036 175.948 175.900 0.021 0.000 1.004 12 Y CA -1.102 57.036 58.100 0.063 0.000 1.075 12 Y CB 0.991 39.540 38.460 0.148 0.000 1.214 12 Y HN -0.083 nan 8.280 nan 0.000 0.455 13 H N 2.201 121.435 119.070 0.273 0.000 2.707 13 H HA 0.158 4.709 4.556 -0.009 0.000 0.359 13 H C 0.102 175.600 175.328 0.282 0.000 1.113 13 H CA 0.552 56.725 56.048 0.209 0.000 1.422 13 H CB 0.311 30.168 29.762 0.158 0.000 1.443 13 H HN 0.595 nan 8.280 nan 0.000 0.591 14 N N 0.235 119.127 118.700 0.319 0.000 2.776 14 N HA -0.162 4.576 4.740 -0.004 0.000 0.249 14 N C -0.750 174.928 175.510 0.281 0.000 1.111 14 N CA 1.189 54.416 53.050 0.295 0.000 0.711 14 N CB -1.451 37.237 38.487 0.335 0.000 1.065 14 N HN 0.763 nan 8.380 nan 0.000 0.556 15 T N -2.020 112.625 114.554 0.150 0.000 2.908 15 T HA 0.688 5.036 4.350 -0.004 0.000 0.290 15 T C -0.083 174.618 174.700 0.002 0.000 1.034 15 T CA -0.836 61.269 62.100 0.008 0.000 1.010 15 T CB 3.054 71.840 68.868 -0.137 0.000 1.068 15 T HN 0.275 nan 8.240 nan 0.000 0.481 16 Q N 0.997 120.786 119.800 -0.019 0.000 2.501 16 Q HA 0.592 4.930 4.340 -0.004 0.000 0.288 16 Q C -1.504 174.459 176.000 -0.063 0.000 1.051 16 Q CA -1.266 54.510 55.803 -0.046 0.000 0.788 16 Q CB 1.701 30.403 28.738 -0.060 0.000 1.469 16 Q HN 0.539 nan 8.270 nan 0.000 0.416 17 I N 2.130 122.637 120.570 -0.105 0.000 2.331 17 I HA 0.289 4.456 4.170 -0.004 0.000 0.292 17 I C -0.863 175.168 176.117 -0.142 0.000 0.998 17 I CA -0.540 60.703 61.300 -0.096 0.000 1.267 17 I CB 0.359 38.303 38.000 -0.093 0.000 1.386 17 I HN 0.646 nan 8.210 nan 0.000 0.476 18 Y N 3.976 124.218 120.300 -0.097 0.000 2.328 18 Y HA 0.239 4.787 4.550 -0.003 0.000 0.337 18 Y C 0.730 176.564 175.900 -0.111 0.000 1.008 18 Y CA -0.209 57.853 58.100 -0.064 0.000 1.129 18 Y CB 1.530 39.989 38.460 -0.002 0.000 1.185 18 Y HN 0.400 nan 8.280 nan 0.000 0.476 19 T N 5.806 120.374 114.554 0.024 0.000 2.781 19 T HA 0.281 4.629 4.350 -0.004 0.000 0.305 19 T C 0.962 175.643 174.700 -0.032 0.000 1.001 19 T CA -0.300 61.784 62.100 -0.026 0.000 0.950 19 T CB 0.349 69.194 68.868 -0.039 0.000 0.955 19 T HN 0.495 nan 8.240 nan 0.000 0.471 20 I N 1.674 122.178 120.570 -0.109 0.000 2.729 20 I HA 0.096 4.264 4.170 -0.004 0.000 0.256 20 I C 0.888 176.919 176.117 -0.143 0.000 1.115 20 I CA 0.320 61.489 61.300 -0.218 0.000 1.446 20 I CB -0.602 37.062 38.000 -0.560 0.000 1.176 20 I HN 0.596 nan 8.210 nan 0.000 0.446 21 N N 3.130 121.769 118.700 -0.102 0.000 2.699 21 N HA -0.216 4.522 4.740 -0.004 0.000 0.256 21 N C -0.479 175.022 175.510 -0.016 0.000 0.993 21 N CA 1.139 54.163 53.050 -0.045 0.000 0.759 21 N CB -0.841 37.629 38.487 -0.027 0.000 0.906 21 N HN 0.517 nan 8.380 nan 0.000 0.541 22 D N -0.622 119.778 120.400 -0.000 0.000 2.648 22 D HA 0.219 4.857 4.640 -0.004 0.000 0.244 22 D C -0.710 175.707 176.300 0.196 0.000 1.244 22 D CA -0.695 53.355 54.000 0.085 0.000 0.772 22 D CB 1.054 41.911 40.800 0.096 0.000 1.379 22 D HN 0.209 nan 8.370 nan 0.000 0.428 23 K N 1.255 121.777 120.400 0.203 0.000 2.180 23 K HA 0.397 4.715 4.320 -0.004 0.000 0.251 23 K C 0.062 176.881 176.600 0.365 0.000 1.014 23 K CA -0.474 55.951 56.287 0.231 0.000 0.913 23 K CB 0.691 33.256 32.500 0.108 0.000 1.008 23 K HN 0.388 nan 8.250 nan 0.000 0.490 24 I N 2.962 123.683 120.570 0.252 0.000 2.533 24 I HA -0.093 4.075 4.170 -0.004 0.000 0.284 24 I C 1.227 177.415 176.117 0.119 0.000 1.109 24 I CA -0.317 60.987 61.300 0.007 0.000 1.412 24 I CB 0.808 38.861 38.000 0.088 0.000 1.396 24 I HN 0.681 nan 8.210 nan 0.000 0.543 25 L N 6.343 127.551 121.223 -0.025 0.000 2.068 25 L HA 0.030 4.368 4.340 -0.004 0.000 0.204 25 L C 0.990 177.923 176.870 0.106 0.000 1.076 25 L CA 1.378 56.263 54.840 0.074 0.000 0.753 25 L CB -0.005 42.070 42.059 0.027 0.000 0.910 25 L HN 0.753 nan 8.230 nan 0.000 0.439 26 S N -2.314 113.338 115.700 -0.080 0.000 2.569 26 S HA 0.488 4.956 4.470 -0.004 0.000 0.280 26 S C -1.219 173.169 174.600 -0.354 0.000 1.111 26 S CA -0.603 57.471 58.200 -0.210 0.000 0.887 26 S CB 1.528 64.634 63.200 -0.156 0.000 1.095 26 S HN 0.164 nan 8.310 nan 0.000 0.476 27 Y N 0.860 120.729 120.300 -0.718 0.000 2.361 27 Y HA 0.632 5.179 4.550 -0.004 0.000 0.337 27 Y C -0.969 174.718 175.900 -0.355 0.000 0.965 27 Y CA -0.151 57.616 58.100 -0.555 0.000 1.091 27 Y CB 2.163 40.176 38.460 -0.745 0.000 1.182 27 Y HN 0.874 nan 8.280 nan 0.000 0.450 28 T N 6.407 120.470 114.554 -0.818 0.000 2.848 28 T HA 0.415 4.763 4.350 -0.004 0.000 0.285 28 T C -1.381 172.895 174.700 -0.705 0.000 0.995 28 T CA -0.842 60.928 62.100 -0.549 0.000 0.970 28 T CB 1.345 70.017 68.868 -0.326 0.000 0.976 28 T HN 0.720 nan 8.240 nan 0.000 0.441 29 E N 0.882 120.847 120.200 -0.392 0.000 2.340 29 E HA 0.712 5.060 4.350 -0.004 0.000 0.273 29 E C -1.332 175.204 176.600 -0.108 0.000 0.891 29 E CA -0.892 55.362 56.400 -0.243 0.000 0.757 29 E CB 2.059 31.710 29.700 -0.082 0.000 1.231 29 E HN 0.399 nan 8.360 nan 0.000 0.439 30 S N 2.068 117.721 115.700 -0.077 0.000 2.521 30 S HA 0.359 4.826 4.470 -0.004 0.000 0.295 30 S C -0.063 174.522 174.600 -0.025 0.000 1.098 30 S CA -0.828 57.343 58.200 -0.049 0.000 0.999 30 S CB 0.937 64.104 63.200 -0.055 0.000 1.034 30 S HN 0.609 nan 8.310 nan 0.000 0.483 31 L N 3.079 124.293 121.223 -0.015 0.000 2.667 31 L HA 0.689 5.026 4.340 -0.004 0.000 0.232 31 L C 0.762 177.627 176.870 -0.010 0.000 1.138 31 L CA -0.211 54.624 54.840 -0.007 0.000 0.921 31 L CB -0.817 41.242 42.059 -0.000 0.000 1.180 31 L HN 0.546 nan 8.230 nan 0.000 0.487 32 A N 0.853 123.664 122.820 -0.015 0.000 2.477 32 A HA 0.564 4.882 4.320 -0.004 0.000 0.246 32 A C 1.005 178.581 177.584 -0.013 0.000 1.078 32 A CA 0.180 52.208 52.037 -0.015 0.000 0.770 32 A CB -0.392 18.596 19.000 -0.019 0.000 1.011 32 A HN 0.464 nan 8.150 nan 0.000 0.494 33 G N 0.036 108.830 108.800 -0.011 0.000 2.272 33 G HA2 0.513 4.470 3.960 -0.004 0.000 0.247 33 G HA3 0.513 4.470 3.960 -0.004 0.000 0.247 33 G C 1.071 175.964 174.900 -0.012 0.000 1.272 33 G CA 0.773 45.867 45.100 -0.010 0.000 0.921 33 G HN 2.243 nan 8.290 nan 0.000 0.495 34 K N 1.340 121.733 120.400 -0.011 0.000 3.547 34 K HA -0.199 4.119 4.320 -0.004 0.000 0.309 34 K C 1.387 177.978 176.600 -0.016 0.000 1.324 34 K CA 1.954 58.233 56.287 -0.013 0.000 0.988 34 K CB -1.652 30.840 32.500 -0.013 0.000 1.261 34 K HN 0.680 nan 8.250 nan 0.000 0.444 35 R N 0.309 120.799 120.500 -0.017 0.000 2.727 35 R HA 0.208 4.545 4.340 -0.004 0.000 0.410 35 R C -0.836 175.450 176.300 -0.024 0.000 1.101 35 R CA -0.214 55.873 56.100 -0.022 0.000 1.045 35 R CB 0.449 30.733 30.300 -0.026 0.000 1.380 35 R HN 0.680 nan 8.270 nan 0.000 0.587 36 E N 2.208 122.398 120.200 -0.017 0.000 1.842 36 E HA 0.103 4.451 4.350 -0.004 0.000 0.278 36 E C 0.605 177.197 176.600 -0.014 0.000 1.171 36 E CA 0.131 56.523 56.400 -0.013 0.000 1.127 36 E CB 0.101 29.798 29.700 -0.005 0.000 1.100 36 E HN 0.294 nan 8.360 nan 0.000 0.456 37 M N -0.977 118.605 119.600 -0.030 0.000 2.719 37 M HA 0.875 5.353 4.480 -0.004 0.000 0.291 37 M C -1.180 175.076 176.300 -0.074 0.000 1.264 37 M CA -1.285 53.994 55.300 -0.035 0.000 0.811 37 M CB 1.989 34.568 32.600 -0.036 0.000 1.756 37 M HN 0.096 nan 8.290 nan 0.000 0.464 38 A N 1.406 124.176 122.820 -0.083 0.000 2.380 38 A HA 0.930 5.248 4.320 -0.004 0.000 0.315 38 A C -1.210 176.271 177.584 -0.172 0.000 1.101 38 A CA -0.847 51.073 52.037 -0.196 0.000 0.771 38 A CB 1.377 20.294 19.000 -0.137 0.000 1.287 38 A HN 0.854 nan 8.150 nan 0.000 0.436 39 I N 1.939 122.340 120.570 -0.281 0.000 2.569 39 I HA 0.480 4.648 4.170 -0.004 0.000 0.290 39 I C -0.718 175.256 176.117 -0.239 0.000 1.088 39 I CA -0.481 60.707 61.300 -0.186 0.000 1.047 39 I CB 2.015 39.913 38.000 -0.170 0.000 1.237 39 I HN 0.727 nan 8.210 nan 0.000 0.421 40 I N 2.095 122.592 120.570 -0.121 0.000 2.740 40 I HA 0.855 5.022 4.170 -0.004 0.000 0.303 40 I C -0.289 175.704 176.117 -0.206 0.000 1.044 40 I CA -0.390 60.810 61.300 -0.167 0.000 1.064 40 I CB 2.388 40.327 38.000 -0.103 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.611 114.966 114.554 -0.330 0.000 2.916 41 T HA 0.729 5.077 4.350 -0.004 0.000 0.292 41 T C -0.925 173.467 174.700 -0.515 0.000 1.055 41 T CA -0.557 61.360 62.100 -0.306 0.000 1.009 41 T CB 1.697 70.465 68.868 -0.167 0.000 1.118 41 T HN 0.483 nan 8.240 nan 0.000 0.497 42 F N 0.419 120.384 119.950 0.025 0.000 2.598 42 F HA 0.515 5.040 4.527 -0.003 0.000 0.327 42 F C 1.624 177.440 175.800 0.028 0.000 1.057 42 F CA -1.413 56.621 58.000 0.057 0.000 0.957 42 F CB 2.204 41.259 39.000 0.091 0.000 1.278 42 F HN 0.804 nan 8.300 nan 0.000 0.484 43 K N -0.243 120.299 120.400 0.238 0.000 2.442 43 K HA -0.133 4.184 4.320 -0.004 0.000 0.198 43 K C 0.667 177.333 176.600 0.110 0.000 1.042 43 K CA 1.534 57.901 56.287 0.133 0.000 0.958 43 K CB -0.379 32.188 32.500 0.111 0.000 0.766 43 K HN 0.608 nan 8.250 nan 0.000 0.474 44 N N 0.547 119.329 118.700 0.137 0.000 2.461 44 N HA 0.023 4.761 4.740 -0.004 0.000 0.188 44 N C 1.009 176.558 175.510 0.065 0.000 1.134 44 N CA 0.772 53.877 53.050 0.092 0.000 0.878 44 N CB 0.404 38.945 38.487 0.090 0.000 0.972 44 N HN 0.458 nan 8.380 nan 0.000 0.456 45 G N -1.504 107.329 108.800 0.056 0.000 2.175 45 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.244 45 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.244 45 G C 0.167 175.029 174.900 -0.063 0.000 0.982 45 G CA 0.067 45.167 45.100 0.001 0.000 0.641 45 G HN 0.798 nan 8.290 nan 0.000 0.527 46 A N 0.189 122.970 122.820 -0.066 0.000 2.401 46 A HA 0.717 5.035 4.320 -0.004 0.000 0.259 46 A C 0.471 177.808 177.584 -0.412 0.000 1.103 46 A CA 1.128 52.968 52.037 -0.329 0.000 0.789 46 A CB 0.581 19.364 19.000 -0.362 0.000 1.035 46 A HN 0.771 nan 8.150 nan 0.000 0.491 47 T N 2.246 116.405 114.554 -0.658 0.000 2.848 47 T HA 0.664 5.012 4.350 -0.004 0.000 0.285 47 T C -1.097 173.186 174.700 -0.696 0.000 0.995 47 T CA 0.065 61.870 62.100 -0.491 0.000 0.970 47 T CB 0.478 69.189 68.868 -0.260 0.000 0.976 47 T HN 0.379 nan 8.240 nan 0.000 0.441 48 F N 1.616 121.546 119.950 -0.033 0.000 2.588 48 F HA 0.571 5.096 4.527 -0.004 0.000 0.314 48 F C 0.053 175.840 175.800 -0.022 0.000 1.069 48 F CA -1.118 56.874 58.000 -0.013 0.000 0.931 48 F CB 2.067 41.085 39.000 0.030 0.000 1.260 48 F HN 0.486 nan 8.300 nan 0.000 0.465 49 Q N 0.188 120.111 119.800 0.205 0.000 2.387 49 Q HA 0.825 5.163 4.340 -0.004 0.000 0.273 49 Q C -1.892 174.178 176.000 0.116 0.000 1.089 49 Q CA -1.160 54.704 55.803 0.101 0.000 0.824 49 Q CB 2.473 31.246 28.738 0.058 0.000 1.367 49 Q HN 0.414 nan 8.270 nan 0.000 0.443 50 V N 1.986 121.942 119.914 0.070 0.000 2.364 50 V HA 0.181 4.299 4.120 -0.004 0.000 0.272 50 V C 0.037 176.164 176.094 0.056 0.000 1.036 50 V CA -0.502 61.846 62.300 0.079 0.000 0.880 50 V CB 0.819 32.684 31.823 0.069 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.460 51 E N 2.424 122.666 120.200 0.070 0.000 2.413 51 E HA 0.190 4.538 4.350 -0.004 0.000 0.263 51 E C 0.085 176.693 176.600 0.013 0.000 1.015 51 E CA -0.343 56.076 56.400 0.032 0.000 0.916 51 E CB 1.407 31.114 29.700 0.012 0.000 0.947 51 E HN 0.705 nan 8.360 nan 0.000 0.440 52 V N 1.499 121.412 119.914 -0.003 0.000 2.901 52 V HA 0.069 4.187 4.120 -0.004 0.000 0.307 52 V C -1.990 174.097 176.094 -0.012 0.000 1.084 52 V CA -1.330 60.966 62.300 -0.007 0.000 1.184 52 V CB -0.367 31.448 31.823 -0.013 0.000 0.941 52 V HN 0.564 nan 8.190 nan 0.000 0.493 60 S N -0.455 115.261 115.700 0.026 0.000 2.402 60 S HA -0.116 4.351 4.470 -0.004 0.000 0.233 60 S C 2.827 177.448 174.600 0.035 0.000 1.030 60 S CA 3.197 61.415 58.200 0.031 0.000 1.003 60 S CB -0.075 63.147 63.200 0.036 0.000 0.813 60 S HN 1.027 nan 8.310 nan 0.000 0.477 61 Q N 0.450 120.272 119.800 0.036 0.000 2.137 61 Q HA 0.015 4.353 4.340 -0.004 0.000 0.198 61 Q C 2.178 178.198 176.000 0.033 0.000 0.960 61 Q CA 1.821 57.647 55.803 0.040 0.000 0.847 61 Q CB -1.377 27.384 28.738 0.038 0.000 0.915 61 Q HN 0.751 nan 8.270 nan 0.000 0.448 62 K N 0.732 121.146 120.400 0.024 0.000 2.002 62 K HA -0.070 4.248 4.320 -0.004 0.000 0.209 62 K C 2.625 179.240 176.600 0.025 0.000 1.048 62 K CA 2.622 58.922 56.287 0.021 0.000 0.930 62 K CB -1.575 30.934 32.500 0.016 0.000 0.714 62 K HN 0.828 nan 8.250 nan 0.000 0.438 63 K N 0.512 120.927 120.400 0.025 0.000 2.097 63 K HA 0.281 4.599 4.320 -0.004 0.000 0.206 63 K C 2.638 179.256 176.600 0.029 0.000 1.049 63 K CA 1.809 58.111 56.287 0.025 0.000 0.933 63 K CB -1.163 31.351 32.500 0.023 0.000 0.717 63 K HN 0.805 nan 8.250 nan 0.000 0.442 64 A N 0.622 123.462 122.820 0.034 0.000 1.969 64 A HA 0.095 4.413 4.320 -0.004 0.000 0.218 64 A C 2.409 180.019 177.584 0.043 0.000 1.169 64 A CA 1.328 53.388 52.037 0.037 0.000 0.635 64 A CB -0.274 18.751 19.000 0.042 0.000 0.810 64 A HN 0.494 nan 8.150 nan 0.000 0.445 65 I N -0.278 120.319 120.570 0.046 0.000 2.226 65 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 65 I C 2.414 178.560 176.117 0.048 0.000 1.100 65 I CA 1.186 62.516 61.300 0.051 0.000 1.374 65 I CB -0.254 37.773 38.000 0.044 0.000 1.057 65 I HN 0.257 nan 8.210 nan 0.000 0.413 66 E N 0.536 120.760 120.200 0.040 0.000 2.077 66 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 66 E C 2.137 178.762 176.600 0.042 0.000 0.989 66 E CA 1.066 57.490 56.400 0.040 0.000 0.800 66 E CB -0.440 29.279 29.700 0.031 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.196 120.718 120.500 0.036 0.000 2.073 67 R HA -0.151 4.187 4.340 -0.004 0.000 0.234 67 R C 2.328 178.651 176.300 0.039 0.000 1.134 67 R CA 1.766 57.885 56.100 0.033 0.000 0.952 67 R CB -0.241 30.075 30.300 0.027 0.000 0.850 67 R HN 0.071 nan 8.270 nan 0.000 0.433 68 M N 1.364 120.992 119.600 0.046 0.000 2.080 68 M HA -0.160 4.318 4.480 -0.004 0.000 0.260 68 M C 1.701 178.048 176.300 0.079 0.000 1.068 68 M CA 1.873 57.206 55.300 0.055 0.000 1.109 68 M CB -0.093 32.541 32.600 0.057 0.000 1.342 68 M HN 0.056 nan 8.290 nan 0.000 0.405 69 K N -0.292 120.163 120.400 0.091 0.000 2.057 69 K HA -0.167 4.150 4.320 -0.004 0.000 0.207 69 K C 1.655 178.321 176.600 0.111 0.000 1.049 69 K CA 1.538 57.909 56.287 0.140 0.000 0.931 69 K CB -0.401 32.177 32.500 0.130 0.000 0.714 69 K HN 0.384 nan 8.250 nan 0.000 0.440 70 D N 0.171 120.606 120.400 0.059 0.000 2.123 70 D HA -0.125 4.513 4.640 -0.004 0.000 0.196 70 D C 1.876 178.176 176.300 0.001 0.000 0.992 70 D CA 1.369 55.381 54.000 0.020 0.000 0.833 70 D CB -0.428 40.383 40.800 0.018 0.000 0.954 70 D HN 0.135 nan 8.370 nan 0.000 0.455 71 T N 1.116 115.683 114.554 0.022 0.000 2.708 71 T HA -0.061 4.287 4.350 -0.004 0.000 0.266 71 T C 2.214 176.928 174.700 0.023 0.000 1.037 71 T CA 0.601 62.713 62.100 0.020 0.000 1.146 71 T CB -0.258 68.627 68.868 0.029 0.000 0.865 71 T HN 0.124 nan 8.240 nan 0.000 0.435 72 L N 0.471 121.730 121.223 0.060 0.000 2.056 72 L HA -0.041 4.296 4.340 -0.004 0.000 0.207 72 L C 2.850 179.667 176.870 -0.088 0.000 1.078 72 L CA 1.284 56.181 54.840 0.095 0.000 0.749 72 L CB -0.553 41.660 42.059 0.256 0.000 0.901 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 R N 0.403 120.719 120.500 -0.306 0.000 2.073 73 R HA -0.207 4.131 4.340 -0.004 0.000 0.234 73 R C 2.313 178.462 176.300 -0.251 0.000 1.134 73 R CA 1.697 57.401 56.100 -0.661 0.000 0.952 73 R CB -0.214 29.782 30.300 -0.507 0.000 0.850 73 R HN 0.191 nan 8.270 nan 0.000 0.433 74 I N 0.920 121.415 120.570 -0.126 0.000 2.286 74 I HA -0.065 4.103 4.170 -0.004 0.000 0.245 74 I C 2.098 178.188 176.117 -0.046 0.000 1.104 74 I CA 1.355 62.613 61.300 -0.070 0.000 1.397 74 I CB -0.418 37.555 38.000 -0.045 0.000 1.072 74 I HN 0.271 nan 8.210 nan 0.000 0.417 75 A N -0.185 122.626 122.820 -0.015 0.000 1.917 75 A HA -0.331 3.987 4.320 -0.004 0.000 0.219 75 A C 2.423 180.015 177.584 0.014 0.000 1.182 75 A CA 2.278 54.325 52.037 0.017 0.000 0.633 75 A CB -1.446 17.591 19.000 0.062 0.000 0.819 75 A HN 0.620 nan 8.150 nan 0.000 0.448 76 Y N 0.392 120.642 120.300 -0.082 0.000 2.114 76 Y HA -0.133 4.415 4.550 -0.004 0.000 0.284 76 Y C 1.916 177.775 175.900 -0.069 0.000 1.143 76 Y CA 1.970 60.026 58.100 -0.074 0.000 1.135 76 Y CB -0.403 37.987 38.460 -0.116 0.000 0.980 76 Y HN 0.193 nan 8.280 nan 0.000 0.499 77 L N -0.217 120.863 121.223 -0.237 0.000 2.201 77 L HA -0.135 4.202 4.340 -0.004 0.000 0.212 77 L C 2.180 178.916 176.870 -0.223 0.000 1.105 77 L CA 1.734 56.411 54.840 -0.272 0.000 0.775 77 L CB -0.715 41.287 42.059 -0.096 0.000 0.913 77 L HN 0.419 nan 8.230 nan 0.000 0.440 78 T N -4.674 109.786 114.554 -0.157 0.000 3.086 78 T HA 0.097 4.444 4.350 -0.004 0.000 0.250 78 T C 0.633 175.270 174.700 -0.106 0.000 1.074 78 T CA -0.241 61.795 62.100 -0.107 0.000 0.988 78 T CB -0.075 68.756 68.868 -0.063 0.000 0.988 78 T HN 0.356 nan 8.240 nan 0.000 0.530 79 E N 0.535 120.642 120.200 -0.154 0.000 2.539 79 E HA -0.199 4.149 4.350 -0.004 0.000 0.253 79 E C 0.286 176.867 176.600 -0.030 0.000 1.145 79 E CA 0.057 56.394 56.400 -0.105 0.000 0.738 79 E CB -2.082 27.557 29.700 -0.102 0.000 1.308 79 E HN 0.853 nan 8.360 nan 0.000 0.409 80 A N 1.619 124.430 122.820 -0.015 0.000 2.520 80 A HA 0.095 4.412 4.320 -0.004 0.000 0.245 80 A C 0.586 178.199 177.584 0.048 0.000 1.072 80 A CA 0.160 52.204 52.037 0.012 0.000 0.761 80 A CB 0.453 19.460 19.000 0.012 0.000 1.004 80 A HN 0.237 nan 8.150 nan 0.000 0.499 81 K N 2.990 123.416 120.400 0.042 0.000 2.416 81 K HA 0.281 4.599 4.320 -0.004 0.000 0.283 81 K C -0.747 175.887 176.600 0.058 0.000 1.037 81 K CA -0.151 56.170 56.287 0.057 0.000 0.995 81 K CB 0.276 32.795 32.500 0.032 0.000 0.938 81 K HN 0.421 nan 8.250 nan 0.000 0.475 82 V N 5.094 125.061 119.914 0.088 0.000 2.432 82 V HA 0.034 4.152 4.120 -0.004 0.000 0.275 82 V C 1.348 177.432 176.094 -0.017 0.000 1.043 82 V CA -0.166 62.170 62.300 0.060 0.000 0.925 82 V CB 1.222 33.134 31.823 0.148 0.000 0.985 82 V HN 0.967 nan 8.190 nan 0.000 0.466 83 E N 4.417 124.600 120.200 -0.028 0.000 2.034 83 E HA 0.094 4.442 4.350 -0.004 0.000 0.192 83 E C 0.330 176.887 176.600 -0.073 0.000 0.963 83 E CA 0.609 56.983 56.400 -0.044 0.000 0.831 83 E CB 0.429 30.111 29.700 -0.031 0.000 0.801 83 E HN 0.630 nan 8.360 nan 0.000 0.463 84 K N 0.131 120.487 120.400 -0.074 0.000 2.385 84 K HA 0.516 4.833 4.320 -0.004 0.000 0.248 84 K C -1.142 175.385 176.600 -0.122 0.000 0.955 84 K CA -0.595 55.638 56.287 -0.090 0.000 0.816 84 K CB 2.265 34.721 32.500 -0.072 0.000 1.250 84 K HN 0.048 nan 8.250 nan 0.000 0.434 85 L N 1.164 122.291 121.223 -0.159 0.000 2.365 85 L HA 0.458 4.795 4.340 -0.004 0.000 0.273 85 L C -0.799 175.957 176.870 -0.190 0.000 1.000 85 L CA -1.024 53.675 54.840 -0.235 0.000 0.819 85 L CB 1.948 43.716 42.059 -0.485 0.000 1.284 85 L HN 0.674 nan 8.230 nan 0.000 0.418 86 c N 5.055 123.525 118.600 -0.217 0.000 2.285 86 c HA 0.749 5.316 4.570 -0.004 0.000 0.335 86 c C 0.107 173.993 174.090 -0.340 0.000 1.267 86 c CA -0.447 55.735 56.329 -0.244 0.000 1.762 86 c CB -0.188 42.161 42.510 -0.268 0.000 2.365 86 c HN 0.595 nan 8.230 nan 0.000 0.527 87 V N 4.490 124.250 119.914 -0.257 0.000 2.914 87 V HA 0.690 4.808 4.120 -0.004 0.000 0.314 87 V C -0.797 175.183 176.094 -0.191 0.000 1.084 87 V CA -0.906 61.273 62.300 -0.201 0.000 0.963 87 V CB 1.648 33.494 31.823 0.039 0.000 1.025 87 V HN 0.902 nan 8.190 nan 0.000 0.432 88 W N 3.708 125.050 121.300 0.069 0.000 2.335 88 W HA 0.326 4.979 4.660 -0.011 0.000 0.306 88 W C 0.573 177.160 176.519 0.114 0.000 1.216 88 W CA -0.184 57.209 57.345 0.080 0.000 1.237 88 W CB 1.156 30.648 29.460 0.053 0.000 1.243 88 W HN 1.016 nan 8.180 nan 0.000 0.493 89 N N 1.214 120.103 118.700 0.315 0.000 2.322 89 N HA -0.151 4.586 4.740 -0.004 0.000 0.194 89 N C 0.360 175.987 175.510 0.196 0.000 1.126 89 N CA 0.112 53.308 53.050 0.244 0.000 0.845 89 N CB -0.504 38.108 38.487 0.208 0.000 0.976 89 N HN 0.247 nan 8.380 nan 0.000 0.475 90 N N 0.095 118.921 118.700 0.209 0.000 2.322 90 N HA 0.047 4.784 4.740 -0.004 0.000 0.216 90 N C -0.536 175.035 175.510 0.102 0.000 1.144 90 N CA 0.016 53.146 53.050 0.134 0.000 0.830 90 N CB 0.272 38.827 38.487 0.112 0.000 1.034 90 N HN -0.007 nan 8.380 nan 0.000 0.484 91 K N -0.384 120.094 120.400 0.130 0.000 2.443 91 K HA 0.505 4.823 4.320 -0.004 0.000 0.251 91 K C -0.994 175.660 176.600 0.091 0.000 0.972 91 K CA -0.404 55.939 56.287 0.095 0.000 0.833 91 K CB 1.925 34.488 32.500 0.106 0.000 1.317 91 K HN -0.022 nan 8.250 nan 0.000 0.441 92 T N 2.482 117.069 114.554 0.055 0.000 2.949 92 T HA 0.396 4.744 4.350 -0.004 0.000 0.300 92 T C -2.448 172.262 174.700 0.016 0.000 0.988 92 T CA -1.268 60.852 62.100 0.033 0.000 0.993 92 T CB 1.582 70.461 68.868 0.018 0.000 0.984 92 T HN 0.254 nan 8.240 nan 0.000 0.442 93 P HA 0.234 nan 4.420 nan 0.000 0.271 93 P C 0.012 177.361 177.300 0.081 0.000 1.233 93 P CA -0.637 62.463 63.100 -0.000 0.000 0.789 93 P CB 0.432 32.112 31.700 -0.033 0.000 0.951 94 N N -0.205 118.565 118.700 0.117 0.000 2.345 94 N HA 0.065 4.803 4.740 -0.004 0.000 0.243 94 N C 0.012 175.712 175.510 0.317 0.000 1.246 94 N CA 0.425 53.630 53.050 0.258 0.000 0.863 94 N CB -0.093 38.609 38.487 0.359 0.000 1.096 94 N HN 0.250 nan 8.380 nan 0.000 0.446 95 S N 1.512 117.411 115.700 0.332 0.000 2.442 95 S HA 0.456 4.924 4.470 -0.004 0.000 0.297 95 S C -0.012 174.777 174.600 0.315 0.000 1.131 95 S CA -0.855 57.555 58.200 0.350 0.000 1.092 95 S CB 0.047 63.495 63.200 0.415 0.000 0.998 95 S HN 0.358 nan 8.310 nan 0.000 0.478 96 I N 4.955 125.633 120.570 0.179 0.000 2.517 96 I HA 0.177 4.345 4.170 -0.004 0.000 0.285 96 I C 1.229 177.315 176.117 -0.052 0.000 1.106 96 I CA -0.236 61.056 61.300 -0.013 0.000 1.402 96 I CB 0.973 38.958 38.000 -0.024 0.000 1.399 96 I HN 0.845 nan 8.210 nan 0.000 0.535 97 A N 5.524 128.092 122.820 -0.420 0.000 1.973 97 A HA 0.660 4.978 4.320 -0.004 0.000 0.210 97 A C 0.923 178.319 177.584 -0.313 0.000 1.200 97 A CA 0.820 52.490 52.037 -0.612 0.000 0.707 97 A CB 0.224 18.380 19.000 -1.408 0.000 0.862 97 A HN 0.752 nan 8.150 nan 0.000 0.461 98 A N -1.162 121.495 122.820 -0.272 0.000 2.606 98 A HA 0.709 5.026 4.320 -0.004 0.000 0.293 98 A C -1.235 176.265 177.584 -0.140 0.000 1.082 98 A CA -0.273 51.664 52.037 -0.167 0.000 0.685 98 A CB 0.841 19.744 19.000 -0.161 0.000 1.284 98 A HN 0.691 nan 8.150 nan 0.000 0.408 99 I N 0.813 121.330 120.570 -0.088 0.000 2.722 99 I HA 0.665 4.833 4.170 -0.004 0.000 0.295 99 I C -0.579 175.510 176.117 -0.047 0.000 1.161 99 I CA -0.339 60.919 61.300 -0.069 0.000 1.032 99 I CB 2.334 40.315 38.000 -0.032 0.000 1.244 99 I HN 0.905 nan 8.210 nan 0.000 0.421 100 S N 7.163 122.836 115.700 -0.044 0.000 2.513 100 S HA 0.745 5.213 4.470 -0.004 0.000 0.299 100 S C -0.869 173.721 174.600 -0.017 0.000 1.087 100 S CA -0.875 57.307 58.200 -0.029 0.000 1.012 100 S CB 1.976 65.155 63.200 -0.035 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.316 121.912 119.600 -0.007 0.000 2.326 101 M HA 0.800 5.278 4.480 -0.004 0.000 0.306 101 M C -0.362 175.937 176.300 -0.002 0.000 1.054 101 M CA -0.433 54.868 55.300 0.003 0.000 0.922 101 M CB 2.145 34.753 32.600 0.012 0.000 1.632 101 M HN 1.097 nan 8.290 nan 0.000 0.436 102 A N 0.000 122.819 122.820 -0.001 0.000 2.254 102 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486