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 3kis_1_r DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.588 176.600 -0.020 0.000 0.000 19 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 19 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 20 A N 1.648 124.452 122.820 -0.028 0.000 2.356 20 A HA 0.706 5.026 4.320 0.000 0.000 0.310 20 A C -1.114 176.444 177.584 -0.042 0.000 1.075 20 A CA -0.741 51.278 52.037 -0.030 0.000 0.746 20 A CB 1.015 19.997 19.000 -0.031 0.000 1.221 20 A HN -0.011 nan 8.150 nan 0.000 0.443 21 K N 2.023 122.402 120.400 -0.036 0.000 2.368 21 K HA 0.174 4.494 4.320 0.000 0.000 0.282 21 K C 1.117 177.677 176.600 -0.065 0.000 1.035 21 K CA -0.160 56.101 56.287 -0.043 0.000 0.973 21 K CB 1.255 33.743 32.500 -0.021 0.000 0.957 21 K HN 0.433 nan 8.250 nan 0.000 0.474 22 V N 3.194 123.037 119.914 -0.119 0.000 2.809 22 V HA -0.184 3.936 4.120 0.000 0.000 0.256 22 V C 2.383 178.406 176.094 -0.118 0.000 1.080 22 V CA 1.448 63.627 62.300 -0.202 0.000 1.102 22 V CB -0.457 31.100 31.823 -0.444 0.000 0.705 22 V HN 0.757 nan 8.190 nan 0.000 0.475 23 K N 1.368 121.756 120.400 -0.021 0.000 2.025 23 K HA -0.045 4.275 4.320 0.000 0.000 0.207 23 K C 1.370 178.032 176.600 0.104 0.000 1.049 23 K CA 1.372 57.724 56.287 0.109 0.000 0.933 23 K CB -0.228 32.331 32.500 0.098 0.000 0.714 23 K HN 0.443 nan 8.250 nan 0.000 0.438 24 A N 1.084 123.930 122.820 0.045 0.000 3.063 24 A HA 0.144 4.464 4.320 0.000 0.000 0.263 24 A C -0.170 177.432 177.584 0.031 0.000 1.736 24 A CA 0.101 52.160 52.037 0.038 0.000 1.408 24 A CB -0.201 18.809 19.000 0.017 0.000 1.108 24 A HN 0.405 nan 8.150 nan 0.000 0.621 25 T N -0.216 114.372 114.554 0.057 0.000 3.524 25 T HA 0.233 4.583 4.350 0.000 0.000 0.300 25 T C -0.090 174.657 174.700 0.079 0.000 0.872 25 T CA -0.036 62.088 62.100 0.040 0.000 0.888 25 T CB -0.228 68.637 68.868 -0.004 0.000 1.216 25 T HN 0.345 nan 8.240 nan 0.000 0.724 26 L N 1.070 122.387 121.223 0.157 0.000 2.401 26 L HA 0.772 5.112 4.340 0.000 0.000 0.266 26 L C 0.855 177.871 176.870 0.242 0.000 0.991 26 L CA -1.249 53.731 54.840 0.234 0.000 0.818 26 L CB 1.932 44.217 42.059 0.376 0.000 1.321 26 L HN 0.211 nan 8.230 nan 0.000 0.413 27 G N 0.421 109.336 108.800 0.192 0.000 2.485 27 G HA2 0.149 4.109 3.960 0.000 0.000 0.260 27 G HA3 0.149 4.109 3.960 0.000 0.000 0.260 27 G C -0.221 174.749 174.900 0.117 0.000 1.459 27 G CA -0.520 44.653 45.100 0.122 0.000 1.060 27 G HN 0.695 nan 8.290 nan 0.000 0.546 28 E N 0.676 120.905 120.200 0.048 0.000 2.026 28 E HA 0.123 4.473 4.350 0.000 0.000 0.249 28 E C -0.765 175.873 176.600 0.063 0.000 1.273 28 E CA 0.131 56.527 56.400 -0.007 0.000 0.991 28 E CB -0.413 29.283 29.700 -0.007 0.000 1.076 28 E HN 0.310 nan 8.360 nan 0.000 0.438 29 F N 0.298 120.256 119.950 0.013 0.000 2.469 29 F HA 0.406 4.933 4.527 -0.000 0.000 0.332 29 F C -0.408 175.387 175.800 -0.007 0.000 1.103 29 F CA -2.148 55.856 58.000 0.005 0.000 0.979 29 F CB 1.122 40.136 39.000 0.022 0.000 1.137 29 F HN -0.066 nan 8.300 nan 0.000 0.463 30 D N 5.412 125.962 120.400 0.250 0.000 2.441 30 D HA 0.175 4.815 4.640 0.000 0.000 0.221 30 D C 0.856 177.294 176.300 0.231 0.000 1.156 30 D CA -0.516 53.560 54.000 0.127 0.000 0.896 30 D CB 0.548 41.379 40.800 0.052 0.000 1.028 30 D HN 0.742 nan 8.370 nan 0.000 0.509 31 L N 1.668 123.051 121.223 0.266 0.000 2.762 31 L HA 0.281 4.621 4.340 0.000 0.000 0.250 31 L C 1.280 178.191 176.870 0.068 0.000 1.160 31 L CA 0.155 55.131 54.840 0.227 0.000 0.951 31 L CB -0.291 41.942 42.059 0.290 0.000 1.148 31 L HN 0.178 nan 8.230 nan 0.000 0.424 32 R N 0.083 120.616 120.500 0.056 0.000 2.577 32 R HA 0.159 4.499 4.340 0.000 0.000 0.344 32 R C -0.400 175.918 176.300 0.029 0.000 1.037 32 R CA -0.216 55.912 56.100 0.047 0.000 1.102 32 R CB 0.284 30.607 30.300 0.038 0.000 1.313 32 R HN 0.242 nan 8.270 nan 0.000 0.561 33 D N 0.449 120.835 120.400 -0.024 0.000 2.460 33 D HA 0.003 4.643 4.640 0.000 0.000 0.232 33 D C -0.287 175.921 176.300 -0.154 0.000 1.079 33 D CA -0.778 53.123 54.000 -0.165 0.000 0.864 33 D CB 0.526 41.245 40.800 -0.136 0.000 1.048 33 D HN 0.292 nan 8.370 nan 0.000 0.523 34 Y N 1.960 122.246 120.300 -0.024 0.000 2.685 34 Y HA 0.358 4.908 4.550 0.000 0.000 0.365 34 Y C 0.861 176.746 175.900 -0.024 0.000 1.113 34 Y CA -0.248 57.833 58.100 -0.032 0.000 1.470 34 Y CB -0.011 38.436 38.460 -0.023 0.000 1.361 34 Y HN 0.229 nan 8.280 nan 0.000 0.490 35 R N -0.425 120.005 120.500 -0.117 0.000 2.551 35 R HA 0.121 4.461 4.340 0.000 0.000 0.316 35 R C -0.184 176.079 176.300 -0.060 0.000 0.934 35 R CA -0.181 55.879 56.100 -0.066 0.000 1.117 35 R CB 0.170 30.391 30.300 -0.132 0.000 1.626 35 R HN 0.382 nan 8.270 nan 0.000 0.513 36 N N 2.503 121.155 118.700 -0.080 0.000 3.127 36 N HA -0.034 4.706 4.740 0.000 0.000 0.317 36 N C 1.671 177.145 175.510 -0.059 0.000 1.242 36 N CA -0.218 52.789 53.050 -0.071 0.000 1.203 36 N CB 0.626 39.059 38.487 -0.091 0.000 1.462 36 N HN 0.044 nan 8.380 nan 0.000 0.546 37 V N -1.026 118.869 119.914 -0.032 0.000 2.242 37 V HA -0.380 3.740 4.120 0.000 0.000 0.257 37 V C 1.630 177.715 176.094 -0.015 0.000 1.073 37 V CA 1.741 64.033 62.300 -0.014 0.000 1.058 37 V CB -0.514 31.310 31.823 0.000 0.000 0.664 37 V HN 0.483 nan 8.190 nan 0.000 0.451 38 E N 0.196 120.385 120.200 -0.018 0.000 2.216 38 E HA -0.026 4.324 4.350 0.000 0.000 0.192 38 E C 2.245 178.832 176.600 -0.022 0.000 0.988 38 E CA 1.151 57.543 56.400 -0.012 0.000 0.834 38 E CB -0.131 29.563 29.700 -0.011 0.000 0.772 38 E HN 0.634 nan 8.360 nan 0.000 0.479 39 V N 1.367 121.246 119.914 -0.058 0.000 2.307 39 V HA -0.241 3.879 4.120 0.000 0.000 0.245 39 V C 2.232 178.269 176.094 -0.096 0.000 1.045 39 V CA 1.494 63.721 62.300 -0.122 0.000 1.024 39 V CB -0.395 31.309 31.823 -0.198 0.000 0.651 39 V HN 0.231 nan 8.190 nan 0.000 0.449 40 L N -0.342 120.811 121.223 -0.116 0.000 2.095 40 L HA -0.074 4.266 4.340 0.000 0.000 0.204 40 L C 2.506 179.426 176.870 0.084 0.000 1.080 40 L CA 1.219 55.981 54.840 -0.129 0.000 0.759 40 L CB -0.579 41.381 42.059 -0.165 0.000 0.914 40 L HN 0.236 nan 8.230 nan 0.000 0.439 41 K N 1.012 121.441 120.400 0.048 0.000 2.293 41 K HA -0.215 4.105 4.320 0.000 0.000 0.204 41 K C 1.721 178.378 176.600 0.094 0.000 1.045 41 K CA 1.278 57.602 56.287 0.061 0.000 0.933 41 K CB -0.205 32.312 32.500 0.029 0.000 0.736 41 K HN 0.039 nan 8.250 nan 0.000 0.463 42 R N -0.561 120.026 120.500 0.146 0.000 3.081 42 R HA 0.071 4.411 4.340 0.000 0.000 0.280 42 R C -0.378 175.915 176.300 -0.012 0.000 1.372 42 R CA 0.006 56.138 56.100 0.054 0.000 1.242 42 R CB -0.109 30.183 30.300 -0.014 0.000 1.316 42 R HN 0.160 nan 8.270 nan 0.000 0.585 43 F N -1.135 118.782 119.950 -0.055 0.000 2.915 43 F HA 0.189 4.717 4.527 0.000 0.000 0.347 43 F C -0.354 175.427 175.800 -0.032 0.000 1.104 43 F CA -0.366 57.609 58.000 -0.042 0.000 1.126 43 F CB 0.882 39.853 39.000 -0.048 0.000 1.145 43 F HN -0.038 nan 8.300 nan 0.000 0.541 44 L N 0.940 122.233 121.223 0.117 0.000 2.828 44 L HA 0.365 4.705 4.340 0.000 0.000 0.233 44 L C 1.179 178.064 176.870 0.026 0.000 1.250 44 L CA -0.644 54.233 54.840 0.061 0.000 1.125 44 L CB -0.971 41.115 42.059 0.045 0.000 1.432 44 L HN 0.217 nan 8.230 nan 0.000 0.444 45 S N 0.014 115.720 115.700 0.011 0.000 3.890 45 S HA -0.362 4.108 4.470 0.000 0.000 0.541 45 S C 1.066 175.666 174.600 0.000 0.000 1.818 45 S CA 1.596 59.795 58.200 -0.002 0.000 3.885 45 S CB -0.321 62.881 63.200 0.003 0.000 1.602 45 S HN 0.545 nan 8.310 nan 0.000 0.782 46 E N 0.464 120.666 120.200 0.003 0.000 2.639 46 E HA 0.174 4.524 4.350 0.000 0.000 0.225 46 E C 1.634 178.240 176.600 0.011 0.000 0.921 46 E CA 0.843 57.246 56.400 0.005 0.000 1.184 46 E CB 0.690 30.390 29.700 0.001 0.000 1.160 46 E HN 0.879 nan 8.360 nan 0.000 0.547 47 T N -3.017 111.544 114.554 0.012 0.000 3.040 47 T HA 0.337 4.687 4.350 0.000 0.000 0.250 47 T C 1.487 176.201 174.700 0.023 0.000 1.058 47 T CA 0.719 62.829 62.100 0.017 0.000 0.988 47 T CB 0.888 69.765 68.868 0.015 0.000 0.993 47 T HN 0.164 nan 8.240 nan 0.000 0.519 48 G N 1.570 110.383 108.800 0.021 0.000 2.238 48 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 48 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 48 G C 0.063 174.967 174.900 0.007 0.000 0.996 48 G CA -0.398 44.715 45.100 0.021 0.000 0.632 48 G HN 0.578 nan 8.290 nan 0.000 0.503 49 K N 1.155 121.560 120.400 0.008 0.000 2.414 49 K HA 0.349 4.669 4.320 0.000 0.000 0.272 49 K C 1.015 177.620 176.600 0.008 0.000 0.993 49 K CA -0.352 55.936 56.287 0.001 0.000 0.964 49 K CB 0.814 33.317 32.500 0.006 0.000 0.925 49 K HN 0.163 nan 8.250 nan 0.000 0.487 50 I N 2.657 123.228 120.570 0.003 0.000 2.993 50 I HA -0.024 4.146 4.170 0.000 0.000 0.286 50 I C 0.649 176.791 176.117 0.042 0.000 1.215 50 I CA 0.215 61.533 61.300 0.029 0.000 1.393 50 I CB -0.075 37.933 38.000 0.014 0.000 1.371 50 I HN 0.425 nan 8.210 nan 0.000 0.602 51 L N 5.034 126.301 121.223 0.074 0.000 2.325 51 L HA 0.397 4.737 4.340 0.000 0.000 0.278 51 L C -2.181 174.721 176.870 0.053 0.000 1.023 51 L CA -1.725 53.145 54.840 0.050 0.000 0.811 51 L CB 1.590 43.665 42.059 0.026 0.000 1.249 51 L HN 0.361 nan 8.230 nan 0.000 0.431 52 P HA 0.093 nan 4.420 nan 0.000 0.269 52 P C 0.025 177.345 177.300 0.033 0.000 1.217 52 P CA -0.171 62.945 63.100 0.027 0.000 0.783 52 P CB 0.505 32.213 31.700 0.014 0.000 0.898 53 R N 1.001 121.522 120.500 0.034 0.000 2.285 53 R HA -0.041 4.299 4.340 0.000 0.000 0.213 53 R C 1.051 177.364 176.300 0.021 0.000 1.068 53 R CA 0.846 56.969 56.100 0.038 0.000 1.004 53 R CB -0.233 30.088 30.300 0.035 0.000 0.873 53 R HN 0.414 nan 8.270 nan 0.000 0.467 54 R N 0.240 120.747 120.500 0.013 0.000 2.547 54 R HA 0.169 4.509 4.340 0.000 0.000 0.258 54 R C 0.823 177.120 176.300 -0.006 0.000 1.115 54 R CA 0.073 56.175 56.100 0.004 0.000 1.152 54 R CB 0.402 30.704 30.300 0.003 0.000 1.221 54 R HN -0.005 nan 8.270 nan 0.000 0.539 55 R N -1.928 118.565 120.500 -0.011 0.000 2.273 55 R HA -0.015 4.325 4.340 0.000 0.000 0.117 55 R C 1.461 177.723 176.300 -0.064 0.000 0.876 55 R CA 1.195 57.274 56.100 -0.036 0.000 2.412 55 R CB 0.094 30.372 30.300 -0.037 0.000 1.475 55 R HN 0.284 nan 8.270 nan 0.000 0.504 56 T N -2.665 111.870 114.554 -0.032 0.000 3.037 56 T HA 0.160 4.510 4.350 0.000 0.000 0.252 56 T C 1.288 176.004 174.700 0.027 0.000 1.073 56 T CA 0.955 63.031 62.100 -0.038 0.000 1.091 56 T CB 0.483 69.411 68.868 0.101 0.000 0.935 56 T HN 0.328 nan 8.240 nan 0.000 0.488 57 G N 1.717 110.536 108.800 0.032 0.000 2.341 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.292 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.292 57 G C -0.227 174.712 174.900 0.065 0.000 1.021 57 G CA 0.451 45.574 45.100 0.038 0.000 0.905 57 G HN 0.592 nan 8.290 nan 0.000 0.508 58 L N 0.630 121.910 121.223 0.094 0.000 2.399 58 L HA 0.670 5.010 4.340 0.000 0.000 0.265 58 L C 1.295 178.200 176.870 0.060 0.000 1.089 58 L CA 0.090 54.989 54.840 0.098 0.000 0.802 58 L CB 1.480 43.627 42.059 0.147 0.000 1.180 58 L HN 0.424 nan 8.230 nan 0.000 0.454 59 S N 0.574 116.299 115.700 0.041 0.000 2.600 59 S HA 0.411 4.881 4.470 0.000 0.000 0.265 59 S C 1.301 175.918 174.600 0.028 0.000 1.325 59 S CA -0.136 58.080 58.200 0.026 0.000 1.002 59 S CB 0.822 64.031 63.200 0.014 0.000 0.921 59 S HN 0.763 nan 8.310 nan 0.000 0.554 60 A N 2.044 124.877 122.820 0.021 0.000 1.870 60 A HA -0.242 4.078 4.320 0.000 0.000 0.219 60 A C 2.158 179.753 177.584 0.018 0.000 1.224 60 A CA 2.360 54.409 52.037 0.019 0.000 0.650 60 A CB -1.431 17.576 19.000 0.013 0.000 0.836 60 A HN 1.011 nan 8.150 nan 0.000 0.454 61 K N -0.340 120.068 120.400 0.013 0.000 2.059 61 K HA -0.274 4.046 4.320 0.000 0.000 0.212 61 K C 1.973 178.581 176.600 0.014 0.000 1.050 61 K CA 2.096 58.388 56.287 0.010 0.000 0.927 61 K CB -0.288 32.214 32.500 0.004 0.000 0.714 61 K HN 0.677 nan 8.250 nan 0.000 0.447 62 E N 0.198 120.410 120.200 0.019 0.000 2.012 62 E HA -0.284 4.066 4.350 0.000 0.000 0.197 62 E C 2.162 178.787 176.600 0.042 0.000 1.007 62 E CA 1.687 58.104 56.400 0.029 0.000 0.816 62 E CB -0.175 29.550 29.700 0.042 0.000 0.762 62 E HN 0.288 nan 8.360 nan 0.000 0.451 63 Q N 0.922 120.756 119.800 0.056 0.000 2.242 63 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 63 Q C 1.827 177.848 176.000 0.034 0.000 0.992 63 Q CA 1.781 57.621 55.803 0.061 0.000 0.889 63 Q CB -0.005 28.768 28.738 0.059 0.000 0.913 63 Q HN 0.166 nan 8.270 nan 0.000 0.422 64 R N -0.591 119.922 120.500 0.022 0.000 2.055 64 R HA 0.030 4.370 4.340 0.000 0.000 0.226 64 R C 2.419 178.721 176.300 0.003 0.000 1.135 64 R CA 1.496 57.602 56.100 0.010 0.000 0.959 64 R CB -0.494 29.810 30.300 0.008 0.000 0.854 64 R HN 0.398 nan 8.270 nan 0.000 0.431 65 I N 1.367 121.941 120.570 0.006 0.000 2.423 65 I HA -0.249 3.921 4.170 0.000 0.000 0.254 65 I C 2.448 178.562 176.117 -0.004 0.000 1.151 65 I CA 0.780 62.083 61.300 0.005 0.000 1.421 65 I CB -0.545 37.460 38.000 0.009 0.000 1.079 65 I HN 0.092 nan 8.210 nan 0.000 0.431 66 L N 2.023 123.239 121.223 -0.012 0.000 1.973 66 L HA -0.085 4.255 4.340 0.000 0.000 0.208 66 L C 2.685 179.512 176.870 -0.072 0.000 1.073 66 L CA 2.292 57.096 54.840 -0.060 0.000 0.746 66 L CB -0.930 41.089 42.059 -0.066 0.000 0.891 66 L HN 0.160 nan 8.230 nan 0.000 0.433 67 A N -0.756 122.038 122.820 -0.043 0.000 1.933 67 A HA -0.207 4.113 4.320 0.000 0.000 0.218 67 A C 2.125 179.681 177.584 -0.046 0.000 1.175 67 A CA 1.771 53.781 52.037 -0.046 0.000 0.628 67 A CB -0.641 18.344 19.000 -0.026 0.000 0.814 67 A HN 0.443 nan 8.150 nan 0.000 0.444 68 K N 0.005 120.387 120.400 -0.030 0.000 2.585 68 K HA -0.046 4.274 4.320 0.000 0.000 0.194 68 K C 1.548 178.134 176.600 -0.023 0.000 1.037 68 K CA 1.519 57.791 56.287 -0.026 0.000 0.964 68 K CB -0.355 32.136 32.500 -0.014 0.000 0.787 68 K HN 0.792 nan 8.250 nan 0.000 0.488 69 T N -3.771 110.769 114.554 -0.022 0.000 3.028 69 T HA 0.215 4.565 4.350 0.000 0.000 0.250 69 T C 1.815 176.507 174.700 -0.014 0.000 0.979 69 T CA -0.259 61.846 62.100 0.008 0.000 1.004 69 T CB -0.262 68.635 68.868 0.047 0.000 1.120 69 T HN -0.022 nan 8.240 nan 0.000 0.482 70 I N 1.912 122.446 120.570 -0.061 0.000 2.151 70 I HA -0.234 3.936 4.170 0.000 0.000 0.243 70 I C 2.687 178.750 176.117 -0.090 0.000 1.080 70 I CA 1.629 62.879 61.300 -0.083 0.000 1.339 70 I CB -0.355 37.583 38.000 -0.103 0.000 1.039 70 I HN 0.208 nan 8.210 nan 0.000 0.409 71 K N 0.444 120.782 120.400 -0.103 0.000 2.063 71 K HA -0.184 4.136 4.320 0.000 0.000 0.208 71 K C 2.258 178.807 176.600 -0.085 0.000 1.048 71 K CA 1.385 57.591 56.287 -0.136 0.000 0.928 71 K CB -0.174 32.260 32.500 -0.109 0.000 0.713 71 K HN 0.287 nan 8.250 nan 0.000 0.442 72 R N 0.341 120.804 120.500 -0.062 0.000 2.097 72 R HA -0.170 4.170 4.340 0.000 0.000 0.236 72 R C 2.468 178.754 176.300 -0.024 0.000 1.135 72 R CA 1.556 57.610 56.100 -0.078 0.000 0.934 72 R CB -0.609 29.595 30.300 -0.160 0.000 0.846 72 R HN 0.216 nan 8.270 nan 0.000 0.431 73 A N 1.692 124.530 122.820 0.029 0.000 1.892 73 A HA -0.238 4.082 4.320 0.000 0.000 0.218 73 A C 2.157 179.788 177.584 0.079 0.000 1.188 73 A CA 1.739 53.822 52.037 0.077 0.000 0.631 73 A CB -0.556 18.489 19.000 0.074 0.000 0.822 73 A HN 0.319 nan 8.150 nan 0.000 0.447 74 R N -0.493 120.031 120.500 0.039 0.000 2.103 74 R HA -0.123 4.217 4.340 0.000 0.000 0.242 74 R C 1.953 178.503 176.300 0.416 0.000 1.142 74 R CA 1.700 57.875 56.100 0.124 0.000 0.960 74 R CB -0.636 29.465 30.300 -0.332 0.000 0.858 74 R HN 0.576 nan 8.270 nan 0.000 0.439 75 I N 0.842 121.577 120.570 0.275 0.000 2.394 75 I HA -0.204 3.966 4.170 0.000 0.000 0.251 75 I C 1.642 177.833 176.117 0.123 0.000 1.136 75 I CA 0.790 62.235 61.300 0.242 0.000 1.425 75 I CB -0.084 37.997 38.000 0.134 0.000 1.079 75 I HN 0.146 nan 8.210 nan 0.000 0.425 76 L N 0.379 121.659 121.223 0.095 0.000 2.599 76 L HA 0.106 4.446 4.340 0.000 0.000 0.230 76 L C 1.841 178.756 176.870 0.075 0.000 1.141 76 L CA 1.234 56.116 54.840 0.069 0.000 0.877 76 L CB -1.469 40.637 42.059 0.078 0.000 1.009 76 L HN 0.508 nan 8.230 nan 0.000 0.447 77 G N 0.086 108.949 108.800 0.105 0.000 2.234 77 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 77 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 77 G C 1.206 176.157 174.900 0.085 0.000 0.987 77 G CA 0.616 45.771 45.100 0.090 0.000 0.625 77 G HN 0.390 nan 8.290 nan 0.000 0.532 78 L N -0.560 120.712 121.223 0.081 0.000 2.265 78 L HA 0.253 4.593 4.340 0.000 0.000 0.215 78 L C 1.475 178.382 176.870 0.062 0.000 1.117 78 L CA 0.873 55.752 54.840 0.065 0.000 0.782 78 L CB -0.187 41.914 42.059 0.069 0.000 0.914 78 L HN 0.328 nan 8.230 nan 0.000 0.441 79 L N -1.183 120.089 121.223 0.081 0.000 2.350 79 L HA 0.483 4.823 4.340 0.000 0.000 0.260 79 L C -2.279 174.664 176.870 0.121 0.000 1.015 79 L CA -1.878 53.003 54.840 0.068 0.000 0.821 79 L CB 2.733 44.808 42.059 0.028 0.000 1.370 79 L HN -0.288 nan 8.230 nan 0.000 0.416 80 P HA 0.222 nan 4.420 nan 0.000 0.282 80 P C -0.351 177.073 177.300 0.206 0.000 1.287 80 P CA -0.102 63.100 63.100 0.170 0.000 0.792 80 P CB 1.268 33.028 31.700 0.100 0.000 1.163 81 F N -1.840 118.115 119.950 0.008 0.000 2.711 81 F HA 0.270 4.797 4.527 -0.000 0.000 0.296 81 F C 1.116 176.921 175.800 0.009 0.000 1.096 81 F CA 0.656 58.660 58.000 0.007 0.000 1.280 81 F CB 0.564 39.566 39.000 0.004 0.000 1.060 81 F HN 0.304 nan 8.300 nan 0.000 0.608 82 T N 0.066 114.730 114.554 0.183 0.000 2.983 82 T HA 0.407 4.757 4.350 0.000 0.000 0.357 82 T C -2.278 172.469 174.700 0.078 0.000 1.830 82 T CA -0.670 61.492 62.100 0.102 0.000 1.080 82 T CB 1.144 70.072 68.868 0.100 0.000 1.675 82 T HN 0.211 nan 8.240 nan 0.000 0.497 83 E N 2.386 122.617 120.200 0.052 0.000 2.354 83 E HA 0.497 4.847 4.350 0.000 0.000 0.283 83 E C -1.226 175.391 176.600 0.028 0.000 0.938 83 E CA -1.341 55.082 56.400 0.038 0.000 0.777 83 E CB 1.232 30.953 29.700 0.036 0.000 1.222 83 E HN 0.229 nan 8.360 nan 0.000 0.423 84 K N 1.688 122.102 120.400 0.023 0.000 2.436 84 K HA 0.150 4.470 4.320 0.000 0.000 0.275 84 K C 0.082 176.691 176.600 0.014 0.000 0.999 84 K CA -0.559 55.739 56.287 0.018 0.000 0.980 84 K CB 0.483 32.992 32.500 0.015 0.000 0.919 84 K HN 0.526 nan 8.250 nan 0.000 0.484 85 L N 3.171 124.401 121.223 0.012 0.000 2.540 85 L HA -0.039 4.301 4.340 0.000 0.000 0.276 85 L C -0.530 176.345 176.870 0.007 0.000 1.212 85 L CA 0.423 55.268 54.840 0.009 0.000 0.893 85 L CB 0.503 42.567 42.059 0.008 0.000 1.138 85 L HN 0.254 nan 8.230 nan 0.000 0.491 86 V N 6.017 125.934 119.914 0.006 0.000 2.547 86 V HA 0.554 4.674 4.120 0.000 0.000 0.299 86 V C 0.115 176.211 176.094 0.003 0.000 1.040 86 V CA -0.988 61.315 62.300 0.005 0.000 0.913 86 V CB 1.346 33.172 31.823 0.005 0.000 0.992 86 V HN 0.843 nan 8.190 nan 0.000 0.449 87 R N 2.677 123.178 120.500 0.003 0.000 1.558 87 R HA -0.123 4.217 4.340 0.000 0.000 0.397 87 R C -1.043 175.258 176.300 0.002 0.000 1.289 87 R CA 0.324 56.425 56.100 0.002 0.000 1.129 87 R CB -0.163 30.138 30.300 0.001 0.000 3.317 87 R HN 0.723 nan 8.270 nan 0.000 0.487 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543