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 3kif_1_H DATA FIRST_RESID 19 DATA SEQUENCE KEIGNGGWDQ FQFLFFDPNG YLYAVSNDKL YKASPPQSDT DNWIARATEI DATA SEQUENCE GSGGWSGFKF LFFHPNGYLY AVRGQRFYKA LPPVS 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 0.191 19 K C 0.000 176.574 176.600 -0.044 0.000 0.988 19 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 19 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 20 E N 1.833 122.010 120.200 -0.040 0.000 2.299 20 E HA 0.153 4.503 4.350 0.000 0.000 0.272 20 E C 0.019 176.575 176.600 -0.074 0.000 1.043 20 E CA -0.063 56.305 56.400 -0.054 0.000 0.895 20 E CB 0.179 29.861 29.700 -0.031 0.000 1.011 20 E HN 0.454 nan 8.360 nan 0.000 0.432 21 I N 0.925 121.414 120.570 -0.135 0.000 4.154 21 I HA 0.445 4.615 4.170 0.000 0.000 0.334 21 I C 0.578 176.572 176.117 -0.204 0.000 1.371 21 I CA -0.469 60.739 61.300 -0.154 0.000 1.110 21 I CB 1.023 38.916 38.000 -0.179 0.000 1.085 21 I HN 0.336 nan 8.210 nan 0.000 0.398 22 G N 0.613 109.263 108.800 -0.250 0.000 2.759 22 G HA2 0.289 4.249 3.960 0.000 0.000 0.297 22 G HA3 0.289 4.249 3.960 0.000 0.000 0.297 22 G C -1.183 173.762 174.900 0.074 0.000 1.434 22 G CA -0.452 44.530 45.100 -0.196 0.000 0.980 22 G HN 0.072 nan 8.290 nan 0.000 0.531 23 N N 0.117 119.045 118.700 0.379 0.000 2.984 23 N HA 0.201 4.941 4.740 0.000 0.000 0.235 23 N C 1.289 176.964 175.510 0.276 0.000 1.025 23 N CA 0.167 53.375 53.050 0.262 0.000 1.173 23 N CB 0.663 39.237 38.487 0.144 0.000 1.615 23 N HN 0.624 nan 8.380 nan 0.000 0.560 24 G N -1.433 107.472 108.800 0.176 0.000 2.444 24 G HA2 0.427 4.387 3.960 0.000 0.000 0.268 24 G HA3 0.427 4.387 3.960 0.000 0.000 0.268 24 G C 0.660 175.498 174.900 -0.103 0.000 1.203 24 G CA 0.355 45.482 45.100 0.045 0.000 0.835 24 G HN 0.648 nan 8.290 nan 0.000 0.543 25 G N 0.264 108.975 108.800 -0.147 0.000 2.199 25 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 25 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 25 G C 1.001 175.629 174.900 -0.453 0.000 0.982 25 G CA 0.695 45.579 45.100 -0.360 0.000 0.632 25 G HN 0.653 nan 8.290 nan 0.000 0.529 26 W N 1.825 123.086 121.300 -0.065 0.000 2.538 26 W HA 0.159 4.820 4.660 0.000 0.000 0.254 26 W C 2.138 178.677 176.519 0.034 0.000 1.249 26 W CA 1.242 58.609 57.345 0.038 0.000 1.253 26 W CB 0.044 29.573 29.460 0.114 0.000 1.130 26 W HN 0.537 nan 8.180 nan 0.000 0.618 27 D N -0.234 120.209 120.400 0.071 0.000 2.354 27 D HA -0.135 4.505 4.640 0.000 0.000 0.209 27 D C 1.647 177.899 176.300 -0.080 0.000 1.015 27 D CA 0.764 54.791 54.000 0.044 0.000 0.867 27 D CB -0.984 39.842 40.800 0.042 0.000 0.933 27 D HN 0.340 nan 8.370 nan 0.000 0.520 28 Q N 0.312 119.958 119.800 -0.258 0.000 2.197 28 Q HA -0.181 4.159 4.340 0.000 0.000 0.211 28 Q C 0.343 176.188 176.000 -0.258 0.000 0.993 28 Q CA 0.793 56.397 55.803 -0.331 0.000 0.883 28 Q CB -1.076 27.371 28.738 -0.484 0.000 0.916 28 Q HN 0.301 nan 8.270 nan 0.000 0.418 29 F N 1.854 121.784 119.950 -0.033 0.000 2.553 29 F HA -0.030 4.497 4.527 -0.000 0.000 0.356 29 F C 1.626 177.407 175.800 -0.032 0.000 1.142 29 F CA -0.380 57.623 58.000 0.004 0.000 1.322 29 F CB 0.515 39.554 39.000 0.066 0.000 1.126 29 F HN 0.046 nan 8.300 nan 0.000 0.599 30 Q N 1.992 121.888 119.800 0.159 0.000 2.250 30 Q HA 0.148 4.488 4.340 0.000 0.000 0.200 30 Q C -0.344 175.365 176.000 -0.486 0.000 0.941 30 Q CA 0.970 56.658 55.803 -0.192 0.000 0.872 30 Q CB 0.284 28.890 28.738 -0.220 0.000 0.965 30 Q HN 0.531 nan 8.270 nan 0.000 0.480 31 F N -0.329 119.777 119.950 0.261 0.000 2.601 31 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 31 F C -0.905 175.086 175.800 0.319 0.000 1.089 31 F CA -1.217 56.955 58.000 0.286 0.000 0.940 31 F CB 2.146 41.320 39.000 0.291 0.000 1.273 31 F HN -0.224 nan 8.300 nan 0.000 0.450 32 L N 5.095 126.672 121.223 0.589 0.000 2.727 32 L HA 0.549 4.889 4.340 0.000 0.000 0.255 32 L C -1.841 175.170 176.870 0.236 0.000 0.983 32 L CA -0.351 54.611 54.840 0.203 0.000 0.945 32 L CB 0.806 42.926 42.059 0.101 0.000 1.242 32 L HN 0.480 nan 8.230 nan 0.000 0.449 33 F N 1.760 121.643 119.950 -0.112 0.000 2.686 33 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 33 F C -1.505 174.162 175.800 -0.222 0.000 1.128 33 F CA -1.489 56.435 58.000 -0.126 0.000 0.946 33 F CB 0.798 39.792 39.000 -0.010 0.000 1.336 33 F HN 0.070 nan 8.300 nan 0.000 0.457 34 F N 1.282 121.295 119.950 0.105 0.000 2.397 34 F HA 0.392 4.920 4.527 0.000 0.000 0.331 34 F C 0.790 176.623 175.800 0.056 0.000 1.090 34 F CA -0.157 57.868 58.000 0.043 0.000 1.065 34 F CB 0.530 39.564 39.000 0.058 0.000 1.184 34 F HN 0.489 nan 8.300 nan 0.000 0.499 35 D N 2.748 123.347 120.400 0.331 0.000 2.383 35 D HA -0.026 4.614 4.640 0.000 0.000 0.233 35 D C -1.333 175.095 176.300 0.214 0.000 1.233 35 D CA -0.617 53.537 54.000 0.258 0.000 0.881 35 D CB 0.357 41.399 40.800 0.403 0.000 1.212 35 D HN 0.250 nan 8.370 nan 0.000 0.467 36 P HA -0.012 nan 4.420 nan 0.000 0.226 36 P C 0.197 177.547 177.300 0.083 0.000 1.153 36 P CA 0.788 63.945 63.100 0.095 0.000 0.777 36 P CB 0.285 32.029 31.700 0.073 0.000 0.794 37 N N -1.431 117.355 118.700 0.144 0.000 2.230 37 N HA 0.150 4.890 4.740 0.000 0.000 0.202 37 N C 1.165 176.674 175.510 -0.001 0.000 1.119 37 N CA 0.824 53.943 53.050 0.115 0.000 0.851 37 N CB 0.387 39.016 38.487 0.236 0.000 0.990 37 N HN 0.115 nan 8.380 nan 0.000 0.497 38 G N 0.329 109.122 108.800 -0.011 0.000 2.141 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 38 G C -0.472 174.395 174.900 -0.055 0.000 0.984 38 G CA -0.343 44.646 45.100 -0.184 0.000 0.660 38 G HN 0.310 nan 8.290 nan 0.000 0.525 39 Y N -0.750 119.724 120.300 0.289 0.000 2.319 39 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 39 Y C 0.660 176.786 175.900 0.377 0.000 1.133 39 Y CA -0.748 57.515 58.100 0.271 0.000 1.265 39 Y CB 1.308 39.876 38.460 0.180 0.000 1.218 39 Y HN 0.223 nan 8.280 nan 0.000 0.508 40 L N 4.390 125.772 121.223 0.266 0.000 2.292 40 L HA 0.408 4.748 4.340 0.000 0.000 0.284 40 L C -1.544 175.237 176.870 -0.147 0.000 1.065 40 L CA -0.572 54.197 54.840 -0.118 0.000 0.806 40 L CB -0.020 41.908 42.059 -0.218 0.000 1.175 40 L HN 0.435 nan 8.230 nan 0.000 0.431 41 Y N 3.663 123.608 120.300 -0.591 0.000 2.420 41 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 41 Y C 0.190 175.759 175.900 -0.552 0.000 1.094 41 Y CA -0.392 57.339 58.100 -0.615 0.000 1.126 41 Y CB 2.032 39.856 38.460 -1.059 0.000 1.217 41 Y HN 0.728 nan 8.280 nan 0.000 0.462 42 A N 1.710 124.467 122.820 -0.105 0.000 2.488 42 A HA 0.733 5.053 4.320 0.000 0.000 0.298 42 A C -1.984 175.738 177.584 0.230 0.000 1.044 42 A CA -0.647 51.312 52.037 -0.129 0.000 0.693 42 A CB 1.026 19.664 19.000 -0.603 0.000 1.272 42 A HN 0.449 nan 8.150 nan 0.000 0.402 43 V N 1.842 121.978 119.914 0.369 0.000 2.384 43 V HA 0.773 4.893 4.120 0.000 0.000 0.287 43 V C 0.160 176.564 176.094 0.517 0.000 1.020 43 V CA -0.177 62.394 62.300 0.453 0.000 0.850 43 V CB 1.337 33.466 31.823 0.511 0.000 0.987 43 V HN 1.048 nan 8.190 nan 0.000 0.436 44 S N 4.424 120.415 115.700 0.485 0.000 2.572 44 S HA 0.498 4.968 4.470 0.000 0.000 0.274 44 S C -0.074 174.673 174.600 0.245 0.000 1.150 44 S CA -0.577 57.834 58.200 0.351 0.000 0.944 44 S CB 0.920 64.328 63.200 0.346 0.000 1.071 44 S HN 0.806 nan 8.310 nan 0.000 0.479 45 N N 2.779 121.553 118.700 0.123 0.000 2.721 45 N HA -0.171 4.569 4.740 0.000 0.000 0.249 45 N C -0.022 175.551 175.510 0.105 0.000 1.072 45 N CA 1.631 54.734 53.050 0.088 0.000 0.710 45 N CB -1.348 37.181 38.487 0.070 0.000 0.993 45 N HN 0.922 nan 8.380 nan 0.000 0.547 46 D N -2.493 117.980 120.400 0.121 0.000 3.077 46 D HA -0.193 4.447 4.640 0.000 0.000 0.212 46 D C -0.560 175.794 176.300 0.090 0.000 1.125 46 D CA 1.606 55.668 54.000 0.104 0.000 0.970 46 D CB -0.514 40.326 40.800 0.067 0.000 1.110 46 D HN 0.688 nan 8.370 nan 0.000 0.419 47 K N -0.117 120.353 120.400 0.116 0.000 2.281 47 K HA 0.666 4.986 4.320 0.000 0.000 0.242 47 K C -0.369 176.229 176.600 -0.004 0.000 0.971 47 K CA -0.948 55.333 56.287 -0.009 0.000 0.834 47 K CB 2.272 34.698 32.500 -0.122 0.000 1.181 47 K HN 0.002 nan 8.250 nan 0.000 0.435 48 L N 2.676 123.779 121.223 -0.199 0.000 2.341 48 L HA 0.483 4.823 4.340 0.000 0.000 0.278 48 L C -1.598 175.061 176.870 -0.351 0.000 1.005 48 L CA -0.798 53.998 54.840 -0.074 0.000 0.818 48 L CB 0.909 42.983 42.059 0.026 0.000 1.259 48 L HN 0.623 nan 8.230 nan 0.000 0.418 49 Y N 2.947 123.216 120.300 -0.051 0.000 2.485 49 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 49 Y C -0.317 175.379 175.900 -0.341 0.000 0.998 49 Y CA -0.881 57.133 58.100 -0.143 0.000 1.059 49 Y CB 1.967 40.375 38.460 -0.087 0.000 1.234 49 Y HN 0.374 nan 8.280 nan 0.000 0.461 50 K N 1.847 122.111 120.400 -0.228 0.000 2.507 50 K HA 0.923 5.243 4.320 0.000 0.000 0.252 50 K C -1.734 174.780 176.600 -0.145 0.000 0.943 50 K CA -0.386 55.612 56.287 -0.481 0.000 0.808 50 K CB 1.381 33.436 32.500 -0.743 0.000 1.142 50 K HN 0.841 nan 8.250 nan 0.000 0.426 51 A N 1.884 124.689 122.820 -0.026 0.000 2.581 51 A HA 0.508 4.828 4.320 0.000 0.000 0.290 51 A C -1.078 176.622 177.584 0.193 0.000 1.119 51 A CA -0.706 51.406 52.037 0.125 0.000 0.670 51 A CB 1.294 20.343 19.000 0.082 0.000 1.280 51 A HN 0.656 nan 8.150 nan 0.000 0.425 52 S N 1.107 116.912 115.700 0.175 0.000 2.568 52 S HA 0.479 4.949 4.470 0.000 0.000 0.282 52 S C -1.942 172.697 174.600 0.065 0.000 1.338 52 S CA -0.550 57.674 58.200 0.040 0.000 1.045 52 S CB 0.007 63.211 63.200 0.007 0.000 0.873 52 S HN 0.523 nan 8.310 nan 0.000 0.516 53 P HA 0.349 nan 4.420 nan 0.000 0.274 53 P C -2.678 174.647 177.300 0.040 0.000 1.246 53 P CA -1.646 61.504 63.100 0.083 0.000 0.795 53 P CB -0.558 31.249 31.700 0.178 0.000 1.006 54 P HA 0.114 nan 4.420 nan 0.000 0.279 54 P C -0.332 176.959 177.300 -0.016 0.000 1.239 54 P CA 0.039 63.151 63.100 0.021 0.000 0.789 54 P CB 0.573 32.300 31.700 0.046 0.000 0.933 55 Q N -1.053 118.747 119.800 -0.000 0.000 2.481 55 Q HA -0.109 4.231 4.340 0.000 0.000 0.283 55 Q C 0.056 176.045 176.000 -0.017 0.000 1.292 55 Q CA 0.551 56.348 55.803 -0.009 0.000 0.819 55 Q CB -2.318 26.407 28.738 -0.021 0.000 1.202 55 Q HN 0.783 nan 8.270 nan 0.000 0.446 56 S N -0.402 115.291 115.700 -0.013 0.000 2.593 56 S HA 0.434 4.904 4.470 0.000 0.000 0.269 56 S C 0.125 174.713 174.600 -0.020 0.000 1.334 56 S CA -0.551 57.636 58.200 -0.021 0.000 1.015 56 S CB 1.643 64.825 63.200 -0.029 0.000 0.912 56 S HN 0.185 nan 8.310 nan 0.000 0.541 57 D N 0.415 120.800 120.400 -0.025 0.000 2.350 57 D HA 0.366 5.006 4.640 0.000 0.000 0.238 57 D C -0.474 175.815 176.300 -0.019 0.000 0.989 57 D CA -0.393 53.596 54.000 -0.019 0.000 0.921 57 D CB 1.730 42.519 40.800 -0.019 0.000 1.297 57 D HN 0.568 nan 8.370 nan 0.000 0.490 58 T N 0.782 115.329 114.554 -0.011 0.000 2.888 58 T HA -0.028 4.322 4.350 0.000 0.000 0.301 58 T C 1.097 175.796 174.700 -0.002 0.000 1.001 58 T CA 0.152 62.249 62.100 -0.006 0.000 1.147 58 T CB 0.829 69.697 68.868 0.001 0.000 0.931 58 T HN 0.376 nan 8.240 nan 0.000 0.541 59 D N 3.259 123.661 120.400 0.003 0.000 2.117 59 D HA -0.139 4.501 4.640 0.000 0.000 0.198 59 D C 0.754 177.082 176.300 0.046 0.000 0.982 59 D CA 0.677 54.687 54.000 0.016 0.000 0.828 59 D CB -0.112 40.700 40.800 0.020 0.000 0.967 59 D HN 0.608 nan 8.370 nan 0.000 0.464 60 N N -0.781 117.959 118.700 0.066 0.000 2.614 60 N HA -0.243 4.497 4.740 0.000 0.000 0.276 60 N C -0.069 175.522 175.510 0.135 0.000 1.119 60 N CA 0.639 53.742 53.050 0.089 0.000 0.742 60 N CB -1.408 37.105 38.487 0.043 0.000 0.900 60 N HN 0.545 nan 8.380 nan 0.000 0.549 61 W N 3.925 125.211 121.300 -0.023 0.000 2.363 61 W HA 0.049 4.709 4.660 -0.000 0.000 0.296 61 W C 2.028 178.536 176.519 -0.019 0.000 1.212 61 W CA 1.436 58.767 57.345 -0.023 0.000 1.260 61 W CB -0.291 29.157 29.460 -0.020 0.000 1.131 61 W HN 0.611 nan 8.180 nan 0.000 0.530 62 I N 0.753 121.441 120.570 0.197 0.000 2.286 62 I HA -0.293 3.877 4.170 0.000 0.000 0.248 62 I C 2.324 178.365 176.117 -0.126 0.000 1.115 62 I CA 1.609 62.910 61.300 0.003 0.000 1.392 62 I CB -0.690 37.399 38.000 0.149 0.000 1.065 62 I HN 0.097 nan 8.210 nan 0.000 0.418 63 A N 1.249 124.028 122.820 -0.069 0.000 2.070 63 A HA -0.192 4.128 4.320 0.000 0.000 0.220 63 A C 1.973 179.475 177.584 -0.138 0.000 1.159 63 A CA 1.455 53.443 52.037 -0.082 0.000 0.656 63 A CB -0.462 18.512 19.000 -0.044 0.000 0.800 63 A HN 0.609 nan 8.150 nan 0.000 0.453 64 R N -1.198 119.173 120.500 -0.216 0.000 2.472 64 R HA 0.586 4.926 4.340 0.000 0.000 0.279 64 R C 0.517 176.603 176.300 -0.356 0.000 0.953 64 R CA 0.389 56.344 56.100 -0.240 0.000 1.088 64 R CB 0.010 30.194 30.300 -0.193 0.000 1.197 64 R HN 0.281 nan 8.270 nan 0.000 0.536 65 A N 1.172 123.695 122.820 -0.496 0.000 2.286 65 A HA 0.462 4.782 4.320 0.000 0.000 0.286 65 A C -0.109 177.274 177.584 -0.335 0.000 1.097 65 A CA -0.367 51.309 52.037 -0.602 0.000 0.821 65 A CB 0.657 19.042 19.000 -1.025 0.000 1.076 65 A HN 0.158 nan 8.150 nan 0.000 0.490 66 T N 1.761 116.157 114.554 -0.264 0.000 2.761 66 T HA 0.258 4.608 4.350 0.000 0.000 0.296 66 T C 0.172 174.780 174.700 -0.154 0.000 0.934 66 T CA -0.006 61.992 62.100 -0.170 0.000 1.091 66 T CB 0.361 69.154 68.868 -0.125 0.000 0.896 66 T HN 0.670 nan 8.240 nan 0.000 0.515 67 E N 3.142 123.266 120.200 -0.126 0.000 2.316 67 E HA 0.212 4.562 4.350 0.000 0.000 0.275 67 E C 0.621 177.159 176.600 -0.104 0.000 1.029 67 E CA -0.348 55.986 56.400 -0.110 0.000 0.871 67 E CB 0.355 30.008 29.700 -0.078 0.000 1.022 67 E HN 0.763 nan 8.360 nan 0.000 0.418 68 I N 1.039 121.524 120.570 -0.142 0.000 4.327 68 I HA 0.502 4.672 4.170 0.000 0.000 0.331 68 I C 0.535 176.555 176.117 -0.162 0.000 1.348 68 I CA -0.551 60.666 61.300 -0.139 0.000 1.152 68 I CB 1.049 38.953 38.000 -0.160 0.000 1.151 68 I HN 0.393 nan 8.210 nan 0.000 0.410 69 G N -0.068 108.602 108.800 -0.217 0.000 2.698 69 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 69 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 69 G C -0.613 174.350 174.900 0.105 0.000 1.437 69 G CA 0.094 45.142 45.100 -0.086 0.000 0.852 69 G HN -0.144 nan 8.290 nan 0.000 0.499 70 S N -1.169 114.792 115.700 0.435 0.000 2.684 70 S HA 0.450 4.920 4.470 0.000 0.000 0.268 70 S C 0.591 175.356 174.600 0.274 0.000 1.075 70 S CA 0.726 59.101 58.200 0.293 0.000 1.184 70 S CB 0.220 63.511 63.200 0.151 0.000 1.129 70 S HN 1.430 nan 8.310 nan 0.000 0.630 71 G N -1.129 107.825 108.800 0.257 0.000 2.638 71 G HA2 0.497 4.457 3.960 0.000 0.000 0.302 71 G HA3 0.497 4.457 3.960 0.000 0.000 0.302 71 G C 0.621 175.433 174.900 -0.147 0.000 1.365 71 G CA 0.048 45.182 45.100 0.058 0.000 0.987 71 G HN 0.835 nan 8.290 nan 0.000 0.495 72 G N 0.056 108.786 108.800 -0.116 0.000 2.168 72 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 72 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 72 G C 1.114 175.836 174.900 -0.297 0.000 0.977 72 G CA 1.047 46.001 45.100 -0.243 0.000 0.659 72 G HN 0.700 nan 8.290 nan 0.000 0.533 73 W N 1.038 122.351 121.300 0.021 0.000 2.325 73 W HA 0.031 4.691 4.660 0.000 0.000 0.299 73 W C 2.556 179.176 176.519 0.169 0.000 1.215 73 W CA 1.500 58.938 57.345 0.156 0.000 1.244 73 W CB -0.448 29.116 29.460 0.174 0.000 1.140 73 W HN 0.315 nan 8.180 nan 0.000 0.523 74 S N -0.159 115.683 115.700 0.237 0.000 2.603 74 S HA 0.000 4.470 4.470 0.000 0.000 0.229 74 S C 1.893 176.519 174.600 0.044 0.000 0.972 74 S CA 0.864 59.158 58.200 0.157 0.000 0.935 74 S CB -0.532 62.728 63.200 0.100 0.000 0.769 74 S HN 0.422 nan 8.310 nan 0.000 0.536 75 G N 0.343 109.076 108.800 -0.111 0.000 2.650 75 G HA2 0.101 4.061 3.960 0.000 0.000 0.214 75 G HA3 0.101 4.061 3.960 0.000 0.000 0.214 75 G C 0.170 174.930 174.900 -0.235 0.000 1.136 75 G CA -0.174 44.787 45.100 -0.233 0.000 0.789 75 G HN 0.349 nan 8.290 nan 0.000 0.536 76 F N 0.205 120.162 119.950 0.012 0.000 2.429 76 F HA 0.331 4.858 4.527 0.000 0.000 0.348 76 F C 1.549 177.340 175.800 -0.016 0.000 1.109 76 F CA -0.456 57.568 58.000 0.040 0.000 1.232 76 F CB 1.580 40.651 39.000 0.119 0.000 1.157 76 F HN -0.112 nan 8.300 nan 0.000 0.564 77 K N 1.696 122.171 120.400 0.124 0.000 2.116 77 K HA 0.058 4.378 4.320 0.000 0.000 0.203 77 K C -0.413 175.902 176.600 -0.475 0.000 1.052 77 K CA 1.112 57.270 56.287 -0.215 0.000 0.952 77 K CB 0.226 32.551 32.500 -0.290 0.000 0.729 77 K HN 0.417 nan 8.250 nan 0.000 0.446 78 F N -0.078 120.042 119.950 0.283 0.000 2.603 78 F HA 0.535 5.062 4.527 -0.000 0.000 0.317 78 F C -0.661 175.355 175.800 0.359 0.000 1.066 78 F CA -0.948 57.242 58.000 0.317 0.000 0.941 78 F CB 1.904 41.124 39.000 0.367 0.000 1.291 78 F HN -0.263 nan 8.300 nan 0.000 0.472 79 L N 3.903 125.516 121.223 0.649 0.000 2.830 79 L HA 0.473 4.813 4.340 0.000 0.000 0.259 79 L C -1.990 175.067 176.870 0.312 0.000 0.943 79 L CA -0.349 54.646 54.840 0.258 0.000 0.997 79 L CB 1.677 43.796 42.059 0.100 0.000 1.427 79 L HN 0.730 nan 8.230 nan 0.000 0.456 80 F N 1.638 121.568 119.950 -0.033 0.000 2.744 80 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 80 F C -2.015 173.748 175.800 -0.062 0.000 1.144 80 F CA -1.167 56.818 58.000 -0.024 0.000 0.938 80 F CB 0.918 39.972 39.000 0.089 0.000 1.292 80 F HN 0.070 nan 8.300 nan 0.000 0.444 81 F N 1.121 121.238 119.950 0.279 0.000 2.422 81 F HA 0.459 4.986 4.527 0.000 0.000 0.333 81 F C 0.435 176.383 175.800 0.247 0.000 1.095 81 F CA -0.622 57.508 58.000 0.217 0.000 1.038 81 F CB 1.212 40.311 39.000 0.164 0.000 1.156 81 F HN 0.807 nan 8.300 nan 0.000 0.483 82 H N 4.143 123.450 119.070 0.394 0.000 2.629 82 H HA 0.214 4.770 4.556 -0.000 0.000 0.357 82 H C -1.781 173.689 175.328 0.238 0.000 1.121 82 H CA -1.489 54.697 56.048 0.231 0.000 1.406 82 H CB 1.294 31.207 29.762 0.251 0.000 1.456 82 H HN 0.304 nan 8.280 nan 0.000 0.579 83 P HA -0.188 nan 4.420 nan 0.000 0.222 83 P C 0.840 178.336 177.300 0.325 0.000 1.142 83 P CA 1.038 64.243 63.100 0.176 0.000 0.788 83 P CB 0.180 31.908 31.700 0.047 0.000 0.767 84 N N -0.735 118.375 118.700 0.682 0.000 2.184 84 N HA -0.143 4.597 4.740 0.000 0.000 0.190 84 N C 1.639 177.266 175.510 0.195 0.000 1.011 84 N CA 1.979 55.237 53.050 0.346 0.000 0.867 84 N CB -0.842 37.790 38.487 0.243 0.000 0.993 84 N HN 0.258 nan 8.380 nan 0.000 0.433 85 G N -2.091 106.834 108.800 0.209 0.000 2.195 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 85 G C -0.187 174.797 174.900 0.140 0.000 0.984 85 G CA 0.022 45.156 45.100 0.055 0.000 0.633 85 G HN 0.366 nan 8.290 nan 0.000 0.525 86 Y N -0.241 120.236 120.300 0.295 0.000 2.442 86 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 86 Y C 0.772 176.871 175.900 0.333 0.000 1.129 86 Y CA -0.434 57.803 58.100 0.228 0.000 1.365 86 Y CB 1.096 39.594 38.460 0.064 0.000 1.233 86 Y HN 0.203 nan 8.280 nan 0.000 0.529 87 L N 6.074 127.393 121.223 0.160 0.000 2.295 87 L HA 0.270 4.610 4.340 0.000 0.000 0.288 87 L C -1.364 175.333 176.870 -0.289 0.000 1.079 87 L CA -0.348 54.362 54.840 -0.217 0.000 0.830 87 L CB -0.814 41.063 42.059 -0.303 0.000 1.200 87 L HN 0.432 nan 8.230 nan 0.000 0.438 88 Y N 3.966 123.980 120.300 -0.477 0.000 2.310 88 Y HA 0.671 5.221 4.550 -0.000 0.000 0.326 88 Y C 0.500 176.117 175.900 -0.471 0.000 1.151 88 Y CA -0.047 57.729 58.100 -0.540 0.000 1.195 88 Y CB 1.604 39.499 38.460 -0.941 0.000 1.210 88 Y HN 0.718 nan 8.280 nan 0.000 0.483 89 A N 2.236 125.084 122.820 0.047 0.000 2.488 89 A HA 0.572 4.892 4.320 0.000 0.000 0.295 89 A C -1.693 176.199 177.584 0.515 0.000 1.045 89 A CA -0.687 51.405 52.037 0.093 0.000 0.703 89 A CB 1.095 19.845 19.000 -0.417 0.000 1.271 89 A HN 0.678 nan 8.150 nan 0.000 0.400 90 V N 1.692 121.958 119.914 0.586 0.000 2.398 90 V HA 0.892 5.012 4.120 0.000 0.000 0.286 90 V C -0.322 176.149 176.094 0.629 0.000 1.026 90 V CA -0.572 62.088 62.300 0.601 0.000 0.868 90 V CB 1.273 33.361 31.823 0.441 0.000 0.982 90 V HN 0.965 nan 8.190 nan 0.000 0.443 91 R N 4.934 125.778 120.500 0.574 0.000 2.451 91 R HA 0.609 4.949 4.340 0.000 0.000 0.307 91 R C 0.547 176.979 176.300 0.220 0.000 0.965 91 R CA 0.207 56.498 56.100 0.318 0.000 0.865 91 R CB 1.222 31.640 30.300 0.196 0.000 1.174 91 R HN 1.526 nan 8.270 nan 0.000 0.455 92 G N 3.843 112.710 108.800 0.111 0.000 2.066 92 G HA2 -0.297 3.663 3.960 0.000 0.000 0.238 92 G HA3 -0.297 3.663 3.960 0.000 0.000 0.238 92 G C 0.371 175.330 174.900 0.098 0.000 0.641 92 G CA 1.370 46.518 45.100 0.079 0.000 1.049 92 G HN 0.940 nan 8.290 nan 0.000 0.369 93 Q N -2.565 117.299 119.800 0.107 0.000 2.511 93 Q HA -0.225 4.115 4.340 0.000 0.000 0.151 93 Q C 1.336 177.387 176.000 0.085 0.000 0.589 93 Q CA 2.050 57.902 55.803 0.081 0.000 1.260 93 Q CB -0.661 28.111 28.738 0.057 0.000 1.087 93 Q HN 1.006 nan 8.270 nan 0.000 1.060 94 R N -0.118 120.453 120.500 0.118 0.000 2.720 94 R HA 0.685 5.025 4.340 0.000 0.000 0.272 94 R C -0.688 175.659 176.300 0.078 0.000 0.991 94 R CA -0.575 55.546 56.100 0.034 0.000 1.010 94 R CB 1.043 31.318 30.300 -0.041 0.000 1.141 94 R HN -0.019 nan 8.270 nan 0.000 0.494 95 F N 1.607 121.335 119.950 -0.371 0.000 2.539 95 F HA 0.506 5.033 4.527 -0.000 0.000 0.318 95 F C -1.678 173.845 175.800 -0.461 0.000 1.135 95 F CA -2.100 55.794 58.000 -0.177 0.000 0.915 95 F CB 1.286 40.269 39.000 -0.029 0.000 1.176 95 F HN 0.509 nan 8.300 nan 0.000 0.440 96 Y N 3.661 124.023 120.300 0.105 0.000 2.536 96 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 96 Y C -0.654 174.991 175.900 -0.425 0.000 1.000 96 Y CA -1.037 56.975 58.100 -0.146 0.000 1.051 96 Y CB 2.231 40.676 38.460 -0.024 0.000 1.259 96 Y HN 0.529 nan 8.280 nan 0.000 0.468 97 K N 1.277 121.461 120.400 -0.360 0.000 2.464 97 K HA 1.000 5.320 4.320 0.000 0.000 0.253 97 K C -1.758 174.692 176.600 -0.250 0.000 0.933 97 K CA -0.684 55.217 56.287 -0.644 0.000 0.801 97 K CB 2.553 34.316 32.500 -1.228 0.000 1.271 97 K HN 0.832 nan 8.250 nan 0.000 0.430 98 A N 2.616 125.414 122.820 -0.037 0.000 2.515 98 A HA 0.420 4.740 4.320 0.000 0.000 0.292 98 A C -1.589 176.107 177.584 0.187 0.000 1.065 98 A CA -1.041 51.099 52.037 0.172 0.000 0.641 98 A CB 0.572 19.610 19.000 0.062 0.000 1.306 98 A HN 0.627 nan 8.150 nan 0.000 0.441 99 L N 1.876 123.131 121.223 0.053 0.000 2.461 99 L HA 0.329 4.669 4.340 0.000 0.000 0.272 99 L C -1.647 175.207 176.870 -0.028 0.000 1.197 99 L CA -1.304 53.445 54.840 -0.152 0.000 0.836 99 L CB 0.242 42.209 42.059 -0.153 0.000 1.105 99 L HN 0.536 nan 8.230 nan 0.000 0.477 100 P HA 0.106 nan 4.420 nan 0.000 0.270 100 P C -2.481 174.828 177.300 0.014 0.000 1.223 100 P CA -0.964 62.161 63.100 0.041 0.000 0.785 100 P CB -0.503 31.288 31.700 0.152 0.000 0.923 101 P HA 0.004 nan 4.420 nan 0.000 0.274 101 P C 0.581 177.865 177.300 -0.026 0.000 1.260 101 P CA -0.096 63.008 63.100 0.008 0.000 0.793 101 P CB 0.499 32.207 31.700 0.014 0.000 1.048 102 V N -4.123 115.781 119.914 -0.016 0.000 3.539 102 V HA 0.397 4.517 4.120 0.000 0.000 0.262 102 V C 0.525 176.599 176.094 -0.032 0.000 1.381 102 V CA 0.348 62.632 62.300 -0.026 0.000 1.060 102 V CB 0.253 32.066 31.823 -0.017 0.000 0.842 102 V HN 0.606 nan 8.190 nan 0.000 0.445 103 S N 0.000 115.685 115.700 -0.025 0.000 2.498 103 S HA 0.000 4.470 4.470 0.000 0.000 0.327 103 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 103 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517