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_C 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 0.000 176.572 176.600 -0.046 0.000 0.988 19 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 19 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 20 E N 1.776 121.950 120.200 -0.043 0.000 2.290 20 E HA 0.188 4.538 4.350 0.000 0.000 0.277 20 E C 0.150 176.705 176.600 -0.076 0.000 1.035 20 E CA -0.113 56.252 56.400 -0.058 0.000 0.873 20 E CB 0.302 29.981 29.700 -0.035 0.000 1.029 20 E HN 0.459 nan 8.360 nan 0.000 0.419 21 I N 0.765 121.253 120.570 -0.137 0.000 4.154 21 I HA 0.457 4.627 4.170 0.000 0.000 0.334 21 I C 0.579 176.578 176.117 -0.198 0.000 1.371 21 I CA -0.460 60.748 61.300 -0.154 0.000 1.110 21 I CB 0.994 38.892 38.000 -0.171 0.000 1.085 21 I HN 0.358 nan 8.210 nan 0.000 0.398 22 G N 1.163 109.822 108.800 -0.235 0.000 2.667 22 G HA2 0.312 4.272 3.960 0.000 0.000 0.294 22 G HA3 0.312 4.272 3.960 0.000 0.000 0.294 22 G C -1.875 173.072 174.900 0.079 0.000 1.467 22 G CA -0.654 44.396 45.100 -0.084 0.000 0.852 22 G HN 0.148 nan 8.290 nan 0.000 0.521 23 N N 0.147 119.027 118.700 0.300 0.000 2.703 23 N HA 0.527 5.267 4.740 0.000 0.000 0.283 23 N C -0.232 175.412 175.510 0.224 0.000 1.851 23 N CA -0.054 53.135 53.050 0.231 0.000 0.826 23 N CB 0.737 39.291 38.487 0.112 0.000 1.239 23 N HN 1.190 nan 8.380 nan 0.000 0.495 24 G N -0.474 108.503 108.800 0.294 0.000 1.950 24 G HA2 0.407 4.368 3.960 0.000 0.000 0.231 24 G HA3 0.407 4.368 3.960 0.000 0.000 0.231 24 G C 0.395 175.233 174.900 -0.104 0.000 1.685 24 G CA -0.036 45.108 45.100 0.074 0.000 0.922 24 G HN 0.523 nan 8.290 nan 0.000 0.717 25 G N 0.144 108.862 108.800 -0.137 0.000 2.176 25 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 25 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 25 G C 1.129 175.765 174.900 -0.440 0.000 0.979 25 G CA 1.001 45.900 45.100 -0.334 0.000 0.641 25 G HN 1.017 nan 8.290 nan 0.000 0.530 26 W N 1.697 122.948 121.300 -0.082 0.000 2.465 26 W HA 0.147 4.807 4.660 0.000 0.000 0.268 26 W C 2.156 178.694 176.519 0.031 0.000 1.242 26 W CA 1.182 58.549 57.345 0.036 0.000 1.248 26 W CB 0.083 29.619 29.460 0.127 0.000 1.118 26 W HN 0.493 nan 8.180 nan 0.000 0.587 27 D N -0.441 120.023 120.400 0.108 0.000 2.349 27 D HA -0.112 4.528 4.640 0.000 0.000 0.224 27 D C 1.412 177.687 176.300 -0.043 0.000 1.029 27 D CA 0.638 54.681 54.000 0.071 0.000 0.879 27 D CB -0.658 40.170 40.800 0.046 0.000 0.906 27 D HN 0.298 nan 8.370 nan 0.000 0.528 28 Q N -0.682 118.984 119.800 -0.224 0.000 2.424 28 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 28 Q C -0.014 175.803 176.000 -0.305 0.000 0.933 28 Q CA -0.081 55.540 55.803 -0.303 0.000 0.929 28 Q CB 0.183 28.678 28.738 -0.406 0.000 1.037 28 Q HN 0.273 nan 8.270 nan 0.000 0.511 29 F N 1.118 121.047 119.950 -0.035 0.000 2.506 29 F HA -0.043 4.484 4.527 0.000 0.000 0.351 29 F C 1.683 177.470 175.800 -0.022 0.000 1.136 29 F CA -0.157 57.844 58.000 0.002 0.000 1.298 29 F CB 0.630 39.666 39.000 0.060 0.000 1.145 29 F HN -0.037 nan 8.300 nan 0.000 0.593 30 Q N 1.785 121.683 119.800 0.163 0.000 2.269 30 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 30 Q C -0.385 175.351 176.000 -0.439 0.000 0.946 30 Q CA 1.066 56.786 55.803 -0.138 0.000 0.877 30 Q CB 0.184 28.854 28.738 -0.114 0.000 0.963 30 Q HN 0.543 nan 8.270 nan 0.000 0.472 31 F N -0.883 119.222 119.950 0.258 0.000 2.668 31 F HA 0.483 5.010 4.527 0.000 0.000 0.309 31 F C -1.056 174.931 175.800 0.312 0.000 1.117 31 F CA -1.213 56.954 58.000 0.280 0.000 0.951 31 F CB 1.888 41.072 39.000 0.308 0.000 1.323 31 F HN -0.238 nan 8.300 nan 0.000 0.451 32 L N 4.163 125.741 121.223 0.592 0.000 2.752 32 L HA 0.587 4.927 4.340 0.000 0.000 0.257 32 L C -1.869 175.132 176.870 0.219 0.000 0.968 32 L CA -0.351 54.613 54.840 0.208 0.000 0.953 32 L CB 0.969 43.098 42.059 0.117 0.000 1.286 32 L HN 0.504 nan 8.230 nan 0.000 0.443 33 F N 2.006 121.886 119.950 -0.117 0.000 2.741 33 F HA 0.735 5.262 4.527 0.000 0.000 0.311 33 F C -1.778 173.914 175.800 -0.180 0.000 1.149 33 F CA -1.423 56.505 58.000 -0.120 0.000 0.930 33 F CB 0.801 39.800 39.000 -0.002 0.000 1.312 33 F HN 0.089 nan 8.300 nan 0.000 0.450 34 F N 1.369 121.395 119.950 0.126 0.000 2.425 34 F HA 0.415 4.942 4.527 0.001 0.000 0.331 34 F C 0.685 176.536 175.800 0.085 0.000 1.085 34 F CA -0.251 57.789 58.000 0.067 0.000 1.028 34 F CB 0.661 39.706 39.000 0.075 0.000 1.177 34 F HN 0.498 nan 8.300 nan 0.000 0.487 35 D N 3.040 123.638 120.400 0.330 0.000 2.505 35 D HA -0.071 4.569 4.640 0.000 0.000 0.229 35 D C -1.357 175.073 176.300 0.216 0.000 1.215 35 D CA -0.426 53.732 54.000 0.263 0.000 0.880 35 D CB 0.360 41.405 40.800 0.408 0.000 1.228 35 D HN 0.249 nan 8.370 nan 0.000 0.497 36 P HA -0.031 nan 4.420 nan 0.000 0.223 36 P C 0.306 177.657 177.300 0.084 0.000 1.151 36 P CA 0.814 63.971 63.100 0.095 0.000 0.787 36 P CB 0.279 32.023 31.700 0.074 0.000 0.788 37 N N -1.016 117.771 118.700 0.144 0.000 2.268 37 N HA 0.123 4.863 4.740 0.000 0.000 0.204 37 N C 1.128 176.640 175.510 0.003 0.000 1.124 37 N CA 0.823 53.941 53.050 0.114 0.000 0.838 37 N CB 0.078 38.697 38.487 0.220 0.000 0.994 37 N HN 0.109 nan 8.380 nan 0.000 0.489 38 G N 0.513 109.313 108.800 -0.000 0.000 2.143 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 38 G C -0.426 174.475 174.900 0.002 0.000 0.991 38 G CA -0.151 44.857 45.100 -0.152 0.000 0.689 38 G HN 0.354 nan 8.290 nan 0.000 0.522 39 Y N -0.900 119.575 120.300 0.291 0.000 2.335 39 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 39 Y C 0.756 176.887 175.900 0.384 0.000 1.094 39 Y CA -0.798 57.472 58.100 0.282 0.000 1.253 39 Y CB 1.231 39.808 38.460 0.194 0.000 1.203 39 Y HN 0.228 nan 8.280 nan 0.000 0.508 40 L N 4.950 126.357 121.223 0.307 0.000 2.331 40 L HA 0.297 4.637 4.340 0.000 0.000 0.278 40 L C -1.452 175.334 176.870 -0.140 0.000 1.106 40 L CA -0.341 54.439 54.840 -0.099 0.000 0.824 40 L CB -0.261 41.674 42.059 -0.206 0.000 1.142 40 L HN 0.428 nan 8.230 nan 0.000 0.443 41 Y N 3.710 123.654 120.300 -0.593 0.000 2.457 41 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 41 Y C 0.177 175.744 175.900 -0.555 0.000 1.119 41 Y CA -0.424 57.304 58.100 -0.621 0.000 1.143 41 Y CB 2.010 39.870 38.460 -1.000 0.000 1.230 41 Y HN 0.729 nan 8.280 nan 0.000 0.469 42 A N 1.663 124.409 122.820 -0.123 0.000 2.488 42 A HA 0.726 5.046 4.320 0.000 0.000 0.298 42 A C -1.992 175.723 177.584 0.218 0.000 1.044 42 A CA -0.631 51.325 52.037 -0.135 0.000 0.693 42 A CB 1.057 19.669 19.000 -0.645 0.000 1.272 42 A HN 0.455 nan 8.150 nan 0.000 0.402 43 V N 1.812 121.945 119.914 0.365 0.000 2.384 43 V HA 0.780 4.900 4.120 0.000 0.000 0.287 43 V C 0.117 176.507 176.094 0.492 0.000 1.020 43 V CA -0.117 62.452 62.300 0.447 0.000 0.850 43 V CB 1.484 33.617 31.823 0.516 0.000 0.987 43 V HN 1.065 nan 8.190 nan 0.000 0.436 44 S N 4.651 120.625 115.700 0.457 0.000 2.614 44 S HA 0.480 4.950 4.470 0.000 0.000 0.275 44 S C -0.091 174.650 174.600 0.235 0.000 1.161 44 S CA -0.562 57.836 58.200 0.330 0.000 0.969 44 S CB 0.725 64.122 63.200 0.328 0.000 1.059 44 S HN 0.808 nan 8.310 nan 0.000 0.482 45 N N 2.840 121.612 118.700 0.119 0.000 2.725 45 N HA -0.164 4.576 4.740 0.000 0.000 0.249 45 N C 0.065 175.637 175.510 0.104 0.000 1.103 45 N CA 1.657 54.759 53.050 0.087 0.000 0.707 45 N CB -1.301 37.227 38.487 0.068 0.000 1.043 45 N HN 0.955 nan 8.380 nan 0.000 0.553 46 D N -2.698 117.775 120.400 0.120 0.000 2.911 46 D HA -0.186 4.454 4.640 0.000 0.000 0.199 46 D C -0.463 175.891 176.300 0.090 0.000 1.041 46 D CA 1.863 55.924 54.000 0.101 0.000 1.013 46 D CB -0.496 40.343 40.800 0.065 0.000 1.093 46 D HN 0.685 nan 8.370 nan 0.000 0.431 47 K N -0.225 120.240 120.400 0.107 0.000 2.185 47 K HA 0.684 5.004 4.320 0.000 0.000 0.240 47 K C -0.384 176.221 176.600 0.008 0.000 0.983 47 K CA -1.041 55.245 56.287 -0.001 0.000 0.873 47 K CB 2.189 34.637 32.500 -0.086 0.000 1.118 47 K HN 0.072 nan 8.250 nan 0.000 0.441 48 L N 1.450 122.542 121.223 -0.218 0.000 2.410 48 L HA 0.465 4.805 4.340 0.000 0.000 0.270 48 L C -1.842 174.846 176.870 -0.303 0.000 0.983 48 L CA -0.368 54.431 54.840 -0.069 0.000 0.822 48 L CB 1.155 43.237 42.059 0.039 0.000 1.285 48 L HN 0.525 nan 8.230 nan 0.000 0.409 49 Y N 2.969 123.237 120.300 -0.054 0.000 2.570 49 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 49 Y C -0.589 175.108 175.900 -0.338 0.000 1.014 49 Y CA -0.817 57.195 58.100 -0.146 0.000 1.063 49 Y CB 2.036 40.440 38.460 -0.094 0.000 1.272 49 Y HN 0.541 nan 8.280 nan 0.000 0.477 50 K N 1.409 121.686 120.400 -0.205 0.000 2.581 50 K HA 0.891 5.211 4.320 0.000 0.000 0.249 50 K C -1.913 174.599 176.600 -0.146 0.000 0.966 50 K CA -0.337 55.668 56.287 -0.469 0.000 0.811 50 K CB 1.407 33.489 32.500 -0.697 0.000 1.223 50 K HN 0.847 nan 8.250 nan 0.000 0.438 51 A N 1.861 124.669 122.820 -0.020 0.000 2.601 51 A HA 0.566 4.886 4.320 0.000 0.000 0.291 51 A C -1.014 176.693 177.584 0.205 0.000 1.075 51 A CA -0.670 51.443 52.037 0.126 0.000 0.671 51 A CB 1.001 20.049 19.000 0.079 0.000 1.277 51 A HN 0.834 nan 8.150 nan 0.000 0.417 52 S N 1.074 116.888 115.700 0.190 0.000 2.573 52 S HA 0.539 5.009 4.470 0.000 0.000 0.277 52 S C -2.232 172.420 174.600 0.085 0.000 1.346 52 S CA -0.561 57.672 58.200 0.056 0.000 1.034 52 S CB -0.234 62.939 63.200 -0.046 0.000 0.879 52 S HN 0.561 nan 8.310 nan 0.000 0.528 53 P HA 0.321 nan 4.420 nan 0.000 0.272 53 P C -2.498 174.835 177.300 0.055 0.000 1.230 53 P CA -1.588 61.572 63.100 0.101 0.000 0.788 53 P CB -0.797 31.018 31.700 0.193 0.000 0.949 54 P HA 0.052 nan 4.420 nan 0.000 0.271 54 P C -0.266 177.031 177.300 -0.005 0.000 1.216 54 P CA 0.161 63.283 63.100 0.037 0.000 0.771 54 P CB 0.451 32.183 31.700 0.054 0.000 0.864 55 Q N -0.441 119.364 119.800 0.008 0.000 2.470 55 Q HA -0.127 4.213 4.340 0.000 0.000 0.294 55 Q C -0.051 175.942 176.000 -0.012 0.000 1.356 55 Q CA 0.343 56.144 55.803 -0.003 0.000 0.805 55 Q CB -1.603 27.128 28.738 -0.012 0.000 1.157 55 Q HN 0.757 nan 8.270 nan 0.000 0.431 56 S N -0.720 114.975 115.700 -0.008 0.000 2.600 56 S HA 0.438 4.908 4.470 0.000 0.000 0.265 56 S C 0.119 174.708 174.600 -0.017 0.000 1.325 56 S CA -0.682 57.508 58.200 -0.017 0.000 1.002 56 S CB 1.573 64.758 63.200 -0.024 0.000 0.921 56 S HN 0.223 nan 8.310 nan 0.000 0.554 57 D N 0.342 120.729 120.400 -0.022 0.000 2.374 57 D HA 0.347 4.987 4.640 0.000 0.000 0.239 57 D C -0.434 175.855 176.300 -0.018 0.000 0.991 57 D CA -0.420 53.570 54.000 -0.017 0.000 0.960 57 D CB 1.588 42.378 40.800 -0.017 0.000 1.284 57 D HN 0.558 nan 8.370 nan 0.000 0.512 58 T N 0.805 115.353 114.554 -0.010 0.000 2.934 58 T HA -0.052 4.298 4.350 0.000 0.000 0.306 58 T C 1.055 175.754 174.700 -0.001 0.000 1.042 58 T CA 0.203 62.300 62.100 -0.005 0.000 1.145 58 T CB 0.787 69.656 68.868 0.002 0.000 0.982 58 T HN 0.381 nan 8.240 nan 0.000 0.544 59 D N 2.763 123.165 120.400 0.004 0.000 2.123 59 D HA -0.131 4.509 4.640 0.000 0.000 0.200 59 D C 0.759 177.087 176.300 0.047 0.000 0.976 59 D CA 0.599 54.610 54.000 0.018 0.000 0.831 59 D CB -0.157 40.657 40.800 0.024 0.000 0.974 59 D HN 0.592 nan 8.370 nan 0.000 0.469 60 N N -0.534 118.206 118.700 0.066 0.000 2.586 60 N HA -0.243 4.497 4.740 0.000 0.000 0.282 60 N C 0.031 175.622 175.510 0.135 0.000 1.171 60 N CA 0.578 53.683 53.050 0.092 0.000 0.733 60 N CB -1.359 37.156 38.487 0.045 0.000 0.910 60 N HN 0.507 nan 8.380 nan 0.000 0.548 61 W N 3.574 124.860 121.300 -0.023 0.000 2.342 61 W HA -0.017 4.643 4.660 0.000 0.000 0.297 61 W C 2.079 178.587 176.519 -0.019 0.000 1.213 61 W CA 1.594 58.925 57.345 -0.023 0.000 1.251 61 W CB -0.352 29.097 29.460 -0.019 0.000 1.136 61 W HN 0.647 nan 8.180 nan 0.000 0.526 62 I N 0.512 121.189 120.570 0.178 0.000 2.394 62 I HA -0.226 3.944 4.170 0.000 0.000 0.251 62 I C 2.325 178.351 176.117 -0.152 0.000 1.136 62 I CA 1.566 62.850 61.300 -0.027 0.000 1.425 62 I CB -0.516 37.567 38.000 0.139 0.000 1.079 62 I HN 0.046 nan 8.210 nan 0.000 0.425 63 A N 1.480 124.251 122.820 -0.081 0.000 2.019 63 A HA -0.194 4.126 4.320 0.000 0.000 0.219 63 A C 1.987 179.486 177.584 -0.142 0.000 1.164 63 A CA 1.533 53.517 52.037 -0.088 0.000 0.644 63 A CB -0.532 18.442 19.000 -0.045 0.000 0.805 63 A HN 0.627 nan 8.150 nan 0.000 0.449 64 R N -0.869 119.503 120.500 -0.212 0.000 2.427 64 R HA 0.595 4.935 4.340 0.000 0.000 0.262 64 R C 0.459 176.546 176.300 -0.355 0.000 0.943 64 R CA 0.434 56.391 56.100 -0.238 0.000 1.081 64 R CB -0.112 30.079 30.300 -0.182 0.000 1.166 64 R HN 0.286 nan 8.270 nan 0.000 0.534 65 A N 0.910 123.444 122.820 -0.478 0.000 2.282 65 A HA 0.467 4.787 4.320 0.000 0.000 0.319 65 A C -0.175 177.212 177.584 -0.329 0.000 1.121 65 A CA -0.525 51.166 52.037 -0.576 0.000 0.836 65 A CB 0.784 19.175 19.000 -1.014 0.000 1.146 65 A HN 0.185 nan 8.150 nan 0.000 0.494 66 T N 2.022 116.419 114.554 -0.260 0.000 2.752 66 T HA 0.207 4.557 4.350 0.000 0.000 0.295 66 T C 0.251 174.859 174.700 -0.154 0.000 0.923 66 T CA 0.104 62.103 62.100 -0.167 0.000 1.112 66 T CB 0.066 68.860 68.868 -0.124 0.000 0.884 66 T HN 0.677 nan 8.240 nan 0.000 0.525 67 E N 3.347 123.469 120.200 -0.130 0.000 2.376 67 E HA 0.144 4.494 4.350 0.000 0.000 0.266 67 E C 0.703 177.240 176.600 -0.104 0.000 1.009 67 E CA -0.229 56.104 56.400 -0.112 0.000 0.902 67 E CB 0.335 29.988 29.700 -0.080 0.000 0.972 67 E HN 0.778 nan 8.360 nan 0.000 0.439 68 I N 0.951 121.437 120.570 -0.141 0.000 4.338 68 I HA 0.509 4.679 4.170 0.000 0.000 0.329 68 I C 0.433 176.458 176.117 -0.152 0.000 1.378 68 I CA -0.487 60.731 61.300 -0.135 0.000 1.170 68 I CB 1.036 38.943 38.000 -0.156 0.000 1.206 68 I HN 0.410 nan 8.210 nan 0.000 0.432 69 G N 0.308 108.994 108.800 -0.190 0.000 2.667 69 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 69 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 69 G C -1.652 173.296 174.900 0.080 0.000 1.467 69 G CA -0.386 44.681 45.100 -0.055 0.000 0.852 69 G HN -0.031 nan 8.290 nan 0.000 0.521 70 S N -0.359 115.561 115.700 0.368 0.000 2.680 70 S HA 0.730 5.200 4.470 0.000 0.000 0.262 70 S C -0.161 174.608 174.600 0.281 0.000 1.138 70 S CA 0.631 58.999 58.200 0.281 0.000 1.072 70 S CB 0.478 63.760 63.200 0.136 0.000 1.097 70 S HN 2.578 nan 8.310 nan 0.000 0.468 71 G N 2.267 111.233 108.800 0.277 0.000 3.306 71 G HA2 0.443 4.403 3.960 0.000 0.000 0.672 71 G HA3 0.443 4.403 3.960 0.000 0.000 0.672 71 G C 0.821 175.676 174.900 -0.074 0.000 1.212 71 G CA 0.280 45.433 45.100 0.088 0.000 1.150 71 G HN 2.015 nan 8.290 nan 0.000 0.509 72 G N 0.350 109.099 108.800 -0.086 0.000 2.179 72 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 72 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 72 G C 1.363 176.088 174.900 -0.292 0.000 0.977 72 G CA 1.099 46.052 45.100 -0.246 0.000 0.641 72 G HN 1.392 nan 8.290 nan 0.000 0.533 73 W N 1.174 122.507 121.300 0.054 0.000 2.350 73 W HA 0.103 4.764 4.660 0.001 0.000 0.289 73 W C 2.586 179.231 176.519 0.209 0.000 1.215 73 W CA 1.479 58.949 57.345 0.208 0.000 1.236 73 W CB -0.326 29.251 29.460 0.196 0.000 1.130 73 W HN 0.311 nan 8.180 nan 0.000 0.541 74 S N -0.365 115.491 115.700 0.259 0.000 2.561 74 S HA 0.009 4.479 4.470 0.000 0.000 0.225 74 S C 1.929 176.566 174.600 0.063 0.000 0.977 74 S CA 0.862 59.166 58.200 0.173 0.000 0.926 74 S CB -0.461 62.806 63.200 0.112 0.000 0.769 74 S HN 0.392 nan 8.310 nan 0.000 0.533 75 G N 0.294 109.044 108.800 -0.084 0.000 2.679 75 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 75 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 75 G C 0.151 174.933 174.900 -0.197 0.000 1.137 75 G CA -0.093 44.888 45.100 -0.200 0.000 0.787 75 G HN 0.349 nan 8.290 nan 0.000 0.534 76 F N 0.359 120.321 119.950 0.020 0.000 2.456 76 F HA 0.316 4.843 4.527 -0.000 0.000 0.358 76 F C 1.561 177.360 175.800 -0.002 0.000 1.095 76 F CA -0.463 57.567 58.000 0.051 0.000 1.216 76 F CB 1.521 40.599 39.000 0.130 0.000 1.125 76 F HN -0.131 nan 8.300 nan 0.000 0.549 77 K N 2.456 122.936 120.400 0.132 0.000 2.062 77 K HA 0.004 4.324 4.320 0.000 0.000 0.205 77 K C -0.361 175.995 176.600 -0.407 0.000 1.051 77 K CA 1.200 57.378 56.287 -0.182 0.000 0.941 77 K CB 0.201 32.548 32.500 -0.255 0.000 0.719 77 K HN 0.433 nan 8.250 nan 0.000 0.440 78 F N -0.195 119.926 119.950 0.285 0.000 2.588 78 F HA 0.500 5.026 4.527 -0.001 0.000 0.314 78 F C -0.539 175.486 175.800 0.376 0.000 1.069 78 F CA -0.908 57.287 58.000 0.324 0.000 0.931 78 F CB 1.755 40.978 39.000 0.372 0.000 1.260 78 F HN -0.275 nan 8.300 nan 0.000 0.465 79 L N 3.850 125.461 121.223 0.647 0.000 2.580 79 L HA 0.542 4.882 4.340 0.000 0.000 0.266 79 L C -1.854 175.221 176.870 0.341 0.000 0.955 79 L CA -0.446 54.571 54.840 0.295 0.000 0.886 79 L CB 1.777 43.917 42.059 0.135 0.000 1.263 79 L HN 0.721 nan 8.230 nan 0.000 0.406 80 F N 1.441 121.383 119.950 -0.014 0.000 2.741 80 F HA 0.601 5.128 4.527 0.000 0.000 0.311 80 F C -1.822 173.930 175.800 -0.080 0.000 1.149 80 F CA -1.229 56.759 58.000 -0.020 0.000 0.930 80 F CB 0.902 39.950 39.000 0.080 0.000 1.312 80 F HN 0.043 nan 8.300 nan 0.000 0.450 81 F N 1.000 121.092 119.950 0.237 0.000 2.397 81 F HA 0.462 4.989 4.527 0.001 0.000 0.331 81 F C 0.424 176.350 175.800 0.210 0.000 1.090 81 F CA -0.530 57.583 58.000 0.188 0.000 1.065 81 F CB 1.103 40.194 39.000 0.152 0.000 1.184 81 F HN 0.802 nan 8.300 nan 0.000 0.499 82 H N 3.700 122.977 119.070 0.345 0.000 2.511 82 H HA 0.280 4.836 4.556 -0.000 0.000 0.346 82 H C -1.858 173.596 175.328 0.211 0.000 1.128 82 H CA -1.790 54.359 56.048 0.169 0.000 1.342 82 H CB 1.486 31.331 29.762 0.139 0.000 1.470 82 H HN 0.269 nan 8.280 nan 0.000 0.546 83 P HA -0.171 nan 4.420 nan 0.000 0.222 83 P C 0.311 177.773 177.300 0.270 0.000 1.142 83 P CA 1.218 64.374 63.100 0.093 0.000 0.788 83 P CB 0.027 31.698 31.700 -0.048 0.000 0.767 84 N N -1.174 117.927 118.700 0.667 0.000 2.461 84 N HA 0.051 4.791 4.740 0.000 0.000 0.188 84 N C 1.301 176.971 175.510 0.266 0.000 1.134 84 N CA 0.915 54.198 53.050 0.389 0.000 0.878 84 N CB -1.059 37.586 38.487 0.263 0.000 0.972 84 N HN 0.173 nan 8.380 nan 0.000 0.456 85 G N -1.626 107.343 108.800 0.281 0.000 2.176 85 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 85 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 85 G C -0.398 174.629 174.900 0.212 0.000 0.979 85 G CA 0.079 45.253 45.100 0.124 0.000 0.641 85 G HN 0.426 nan 8.290 nan 0.000 0.530 86 Y N -0.800 119.684 120.300 0.306 0.000 2.336 86 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 86 Y C 0.724 176.857 175.900 0.388 0.000 1.211 86 Y CA -0.466 57.788 58.100 0.257 0.000 1.346 86 Y CB 1.077 39.587 38.460 0.083 0.000 1.271 86 Y HN 0.195 nan 8.280 nan 0.000 0.538 87 L N 4.661 126.014 121.223 0.216 0.000 2.255 87 L HA 0.349 4.689 4.340 0.000 0.000 0.289 87 L C -1.534 175.192 176.870 -0.240 0.000 1.046 87 L CA -0.462 54.274 54.840 -0.173 0.000 0.816 87 L CB -0.501 41.377 42.059 -0.302 0.000 1.197 87 L HN 0.439 nan 8.230 nan 0.000 0.427 88 Y N 3.991 124.010 120.300 -0.468 0.000 2.310 88 Y HA 0.707 5.256 4.550 -0.000 0.000 0.326 88 Y C 0.454 176.069 175.900 -0.475 0.000 1.151 88 Y CA -0.112 57.680 58.100 -0.513 0.000 1.195 88 Y CB 1.737 39.678 38.460 -0.864 0.000 1.210 88 Y HN 0.727 nan 8.280 nan 0.000 0.483 89 A N 2.323 125.187 122.820 0.074 0.000 2.517 89 A HA 0.595 4.916 4.320 0.000 0.000 0.297 89 A C -1.788 176.109 177.584 0.522 0.000 1.050 89 A CA -0.685 51.434 52.037 0.137 0.000 0.694 89 A CB 1.262 20.070 19.000 -0.320 0.000 1.277 89 A HN 0.659 nan 8.150 nan 0.000 0.400 90 V N 1.861 122.118 119.914 0.571 0.000 2.417 90 V HA 0.908 5.028 4.120 0.000 0.000 0.291 90 V C -0.504 175.943 176.094 0.589 0.000 1.024 90 V CA -0.595 62.032 62.300 0.546 0.000 0.861 90 V CB 1.356 33.393 31.823 0.355 0.000 0.985 90 V HN 0.993 nan 8.190 nan 0.000 0.436 91 R N 4.951 125.778 120.500 0.545 0.000 2.439 91 R HA 0.738 5.078 4.340 0.000 0.000 0.310 91 R C 0.795 177.213 176.300 0.197 0.000 0.955 91 R CA 0.781 57.073 56.100 0.319 0.000 0.853 91 R CB 1.320 31.802 30.300 0.303 0.000 1.171 91 R HN 1.599 nan 8.270 nan 0.000 0.449 92 G N 2.513 111.365 108.800 0.087 0.000 2.665 92 G HA2 -0.399 3.562 3.960 0.000 0.000 0.326 92 G HA3 -0.399 3.562 3.960 0.000 0.000 0.326 92 G C 0.507 175.449 174.900 0.070 0.000 1.231 92 G CA 0.676 45.809 45.100 0.055 0.000 0.992 92 G HN 0.611 nan 8.290 nan 0.000 0.549 93 Q N 1.056 120.894 119.800 0.064 0.000 2.352 93 Q HA 0.088 4.428 4.340 0.000 0.000 0.212 93 Q C 1.547 177.574 176.000 0.045 0.000 0.888 93 Q CA 0.295 56.127 55.803 0.048 0.000 0.934 93 Q CB 0.399 29.157 28.738 0.033 0.000 1.093 93 Q HN 0.704 nan 8.270 nan 0.000 0.523 94 R N -0.294 120.233 120.500 0.046 0.000 2.607 94 R HA 0.456 4.796 4.340 0.000 0.000 0.261 94 R C -0.784 175.477 176.300 -0.066 0.000 1.051 94 R CA -0.483 55.574 56.100 -0.072 0.000 1.110 94 R CB 0.847 31.039 30.300 -0.179 0.000 1.158 94 R HN -0.179 nan 8.270 nan 0.000 0.543 95 F N 1.015 120.662 119.950 -0.505 0.000 2.585 95 F HA 0.464 4.992 4.527 0.002 0.000 0.319 95 F C -1.857 173.654 175.800 -0.480 0.000 1.165 95 F CA -2.082 55.761 58.000 -0.263 0.000 0.949 95 F CB 1.238 40.201 39.000 -0.061 0.000 1.218 95 F HN 0.472 nan 8.300 nan 0.000 0.453 96 Y N 3.617 124.011 120.300 0.157 0.000 2.446 96 Y HA 0.580 5.130 4.550 0.001 0.000 0.345 96 Y C -0.785 174.873 175.900 -0.404 0.000 0.984 96 Y CA -1.058 56.973 58.100 -0.115 0.000 1.058 96 Y CB 1.940 40.400 38.460 -0.001 0.000 1.220 96 Y HN 0.439 nan 8.280 nan 0.000 0.455 97 K N 0.914 121.092 120.400 -0.370 0.000 2.397 97 K HA 0.983 5.303 4.320 0.000 0.000 0.253 97 K C -1.343 175.138 176.600 -0.197 0.000 0.932 97 K CA -0.745 55.212 56.287 -0.551 0.000 0.795 97 K CB 2.111 33.904 32.500 -1.177 0.000 1.159 97 K HN 0.670 nan 8.250 nan 0.000 0.424 98 A N 2.723 125.516 122.820 -0.046 0.000 2.567 98 A HA 0.664 4.984 4.320 0.000 0.000 0.289 98 A C -1.191 176.476 177.584 0.139 0.000 1.177 98 A CA -1.111 51.000 52.037 0.123 0.000 0.694 98 A CB 0.717 19.747 19.000 0.049 0.000 1.292 98 A HN 0.640 nan 8.150 nan 0.000 0.425 99 L N 1.675 122.903 121.223 0.009 0.000 2.473 99 L HA 0.284 4.624 4.340 0.000 0.000 0.268 99 L C -1.637 175.219 176.870 -0.023 0.000 1.215 99 L CA -1.382 53.355 54.840 -0.173 0.000 0.823 99 L CB 0.301 42.245 42.059 -0.192 0.000 1.099 99 L HN 0.532 nan 8.230 nan 0.000 0.483 100 P HA 0.120 nan 4.420 nan 0.000 0.270 100 P C -2.524 174.792 177.300 0.027 0.000 1.223 100 P CA -0.999 62.148 63.100 0.077 0.000 0.785 100 P CB -0.469 31.355 31.700 0.207 0.000 0.923 101 P HA 0.009 nan 4.420 nan 0.000 0.273 101 P C 0.566 177.854 177.300 -0.020 0.000 1.250 101 P CA -0.098 63.013 63.100 0.018 0.000 0.793 101 P CB 0.462 32.179 31.700 0.029 0.000 1.011 102 V N -3.894 116.012 119.914 -0.014 0.000 3.497 102 V HA 0.385 4.505 4.120 0.000 0.000 0.272 102 V C 0.540 176.615 176.094 -0.032 0.000 1.474 102 V CA 0.232 62.517 62.300 -0.025 0.000 1.025 102 V CB 0.209 32.021 31.823 -0.019 0.000 0.820 102 V HN 0.581 nan 8.190 nan 0.000 0.437 103 S N 0.000 115.686 115.700 -0.024 0.000 2.498 103 S HA 0.000 4.470 4.470 0.000 0.000 0.327 103 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 103 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517