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 1dvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGAALYKSC IGCHGADGSK AAMGSAKPVK GQGAEELYKK MKGYADGSYG DATA SEQUENCE GERKAMMTNA VKKYSDEELK ALADYMSKL 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.481 120.862 120.400 -0.031 0.000 2.412 2 D HA 0.391 5.146 4.640 0.191 0.000 0.257 2 D C 1.465 177.717 176.300 -0.079 0.000 1.217 2 D CA 1.357 55.324 54.000 -0.055 0.000 0.897 2 D CB 0.888 41.650 40.800 -0.064 0.000 1.132 2 D HN 0.811 nan 8.370 nan 0.000 0.493 3 G N 3.565 112.322 108.800 -0.072 0.000 2.446 3 G HA2 -0.278 3.797 3.960 0.191 0.000 0.217 3 G HA3 -0.278 3.797 3.960 0.191 0.000 0.217 3 G C 1.481 176.276 174.900 -0.175 0.000 1.168 3 G CA 0.983 46.051 45.100 -0.052 0.000 0.771 3 G HN 0.670 nan 8.290 nan 0.000 0.551 4 A N 1.244 123.745 122.820 -0.532 0.000 1.892 4 A HA 0.128 4.562 4.320 0.191 0.000 0.218 4 A C 2.859 180.229 177.584 -0.356 0.000 1.188 4 A CA 2.723 54.176 52.037 -0.973 0.000 0.631 4 A CB -0.969 17.464 19.000 -0.944 0.000 0.822 4 A HN 0.931 nan 8.150 nan 0.000 0.447 5 A N -0.422 122.277 122.820 -0.202 0.000 1.877 5 A HA -0.058 4.376 4.320 0.191 0.000 0.216 5 A C 2.196 179.768 177.584 -0.021 0.000 1.186 5 A CA 1.570 53.554 52.037 -0.088 0.000 0.620 5 A CB -0.675 18.292 19.000 -0.055 0.000 0.822 5 A HN 0.484 nan 8.150 nan 0.000 0.443 6 L N -2.467 118.749 121.223 -0.012 0.000 2.042 6 L HA -0.196 4.259 4.340 0.191 0.000 0.210 6 L C 2.502 179.423 176.870 0.086 0.000 1.076 6 L CA 1.453 56.314 54.840 0.036 0.000 0.749 6 L CB -0.504 41.478 42.059 -0.128 0.000 0.893 6 L HN 0.512 nan 8.230 nan 0.000 0.432 7 Y N 0.556 120.805 120.300 -0.084 0.000 2.583 7 Y HA -0.148 4.403 4.550 0.001 0.000 0.293 7 Y C 2.294 178.214 175.900 0.034 0.000 1.157 7 Y CA 0.525 58.623 58.100 -0.004 0.000 1.315 7 Y CB -0.171 38.341 38.460 0.087 0.000 1.021 7 Y HN 0.007 nan 8.280 nan 0.000 0.536 8 K N 0.269 120.660 120.400 -0.015 0.000 2.127 8 K HA -0.203 4.231 4.320 0.191 0.000 0.208 8 K C 2.164 178.722 176.600 -0.070 0.000 1.047 8 K CA 2.031 58.291 56.287 -0.045 0.000 0.927 8 K CB -0.330 32.155 32.500 -0.024 0.000 0.716 8 K HN 0.389 nan 8.250 nan 0.000 0.450 9 S N -0.851 114.817 115.700 -0.052 0.000 2.371 9 S HA -0.148 4.436 4.470 0.191 0.000 0.224 9 S C 2.344 176.885 174.600 -0.098 0.000 1.029 9 S CA 1.085 59.259 58.200 -0.043 0.000 0.978 9 S CB -0.941 62.269 63.200 0.017 0.000 0.833 9 S HN 0.418 nan 8.310 nan 0.000 0.466 10 C N 1.472 120.634 119.300 -0.230 0.000 2.425 10 C HA 0.125 4.699 4.460 0.191 0.000 0.277 10 C C 2.451 177.289 174.990 -0.254 0.000 1.280 10 C CA -0.126 58.700 59.018 -0.321 0.000 1.744 10 C CB -1.615 25.564 27.740 -0.935 0.000 1.989 10 C HN 0.462 nan 8.230 nan 0.000 0.491 11 I N 2.389 122.760 120.570 -0.332 0.000 2.300 11 I HA -0.174 4.110 4.170 0.191 0.000 0.252 11 I C 2.502 178.604 176.117 -0.024 0.000 1.119 11 I CA 1.735 62.969 61.300 -0.109 0.000 1.384 11 I CB -0.882 37.084 38.000 -0.056 0.000 1.062 11 I HN 0.396 nan 8.210 nan 0.000 0.426 12 G N -1.118 107.657 108.800 -0.042 0.000 2.440 12 G HA2 -0.281 3.794 3.960 0.191 0.000 0.218 12 G HA3 -0.281 3.794 3.960 0.191 0.000 0.218 12 G C 1.740 176.622 174.900 -0.029 0.000 1.154 12 G CA 1.184 46.268 45.100 -0.026 0.000 0.767 12 G HN 0.477 nan 8.290 nan 0.000 0.552 13 C N -1.045 118.226 119.300 -0.048 0.000 2.541 13 C HA 0.222 4.796 4.460 0.191 0.000 0.284 13 C C 2.407 177.307 174.990 -0.149 0.000 1.341 13 C CA 0.268 59.212 59.018 -0.123 0.000 1.732 13 C CB -0.735 26.877 27.740 -0.213 0.000 2.126 13 C HN 0.508 nan 8.230 nan 0.000 0.505 14 H N 0.502 119.574 119.070 0.003 0.000 2.546 14 H HA 0.198 4.949 4.556 0.325 0.000 0.277 14 H C 1.396 176.756 175.328 0.054 0.000 1.004 14 H CA 1.403 57.483 56.048 0.053 0.000 1.231 14 H CB -0.336 29.485 29.762 0.099 0.000 1.382 14 H HN 0.610 nan 8.280 nan 0.000 0.580 15 G N -0.617 108.252 108.800 0.115 0.000 2.712 15 G HA2 -0.120 3.954 3.960 0.191 0.000 0.686 15 G HA3 -0.120 3.954 3.960 0.191 0.000 0.686 15 G C 0.982 175.945 174.900 0.105 0.000 1.321 15 G CA 0.097 45.249 45.100 0.085 0.000 0.813 15 G HN 0.415 nan 8.290 nan 0.000 0.599 16 A N 0.405 123.273 122.820 0.080 0.000 1.903 16 A HA -0.080 4.354 4.320 0.191 0.000 0.219 16 A C 2.017 179.680 177.584 0.131 0.000 1.191 16 A CA 2.786 54.877 52.037 0.091 0.000 0.638 16 A CB -0.457 18.583 19.000 0.065 0.000 0.823 16 A HN 1.829 nan 8.150 nan 0.000 0.451 17 D N -1.531 118.936 120.400 0.112 0.000 2.336 17 D HA 0.278 5.032 4.640 0.191 0.000 0.228 17 D C 1.078 177.447 176.300 0.116 0.000 1.120 17 D CA 0.563 54.626 54.000 0.104 0.000 0.839 17 D CB -1.132 39.709 40.800 0.068 0.000 0.932 17 D HN 0.737 nan 8.370 nan 0.000 0.509 18 G N 0.144 109.050 108.800 0.177 0.000 2.380 18 G HA2 -0.356 3.719 3.960 0.191 0.000 0.298 18 G HA3 -0.356 3.719 3.960 0.191 0.000 0.298 18 G C 0.896 175.899 174.900 0.172 0.000 0.989 18 G CA 0.847 46.084 45.100 0.229 0.000 0.836 18 G HN 0.401 nan 8.290 nan 0.000 0.511 19 S N -0.949 114.828 115.700 0.128 0.000 2.512 19 S HA 0.193 4.777 4.470 0.191 0.000 0.216 19 S C 1.127 175.783 174.600 0.093 0.000 1.006 19 S CA -0.036 58.222 58.200 0.095 0.000 0.915 19 S CB 0.494 63.731 63.200 0.060 0.000 0.824 19 S HN 0.473 nan 8.310 nan 0.000 0.497 20 K N 3.438 123.896 120.400 0.098 0.000 2.412 20 K HA 0.246 4.680 4.320 0.191 0.000 0.284 20 K C -0.206 176.430 176.600 0.060 0.000 1.046 20 K CA -0.066 56.257 56.287 0.061 0.000 0.999 20 K CB 0.453 32.978 32.500 0.041 0.000 0.941 20 K HN 0.170 nan 8.250 nan 0.000 0.474 21 A N 4.602 127.446 122.820 0.041 0.000 2.770 21 A HA 0.258 4.692 4.320 0.191 0.000 0.292 21 A C 0.474 178.049 177.584 -0.015 0.000 1.604 21 A CA 0.258 52.317 52.037 0.036 0.000 1.271 21 A CB -0.875 18.145 19.000 0.033 0.000 1.075 21 A HN 0.771 nan 8.150 nan 0.000 0.573 22 A N 4.003 126.775 122.820 -0.080 0.000 2.591 22 A HA 0.207 4.642 4.320 0.191 0.000 0.244 22 A C 1.621 179.137 177.584 -0.113 0.000 1.031 22 A CA 0.530 52.445 52.037 -0.203 0.000 0.767 22 A CB -0.397 18.265 19.000 -0.564 0.000 0.942 22 A HN 1.020 nan 8.150 nan 0.000 0.514 23 M N 2.447 121.990 119.600 -0.095 0.000 2.549 23 M HA -0.390 4.205 4.480 0.191 0.000 0.280 23 M C 1.905 178.182 176.300 -0.038 0.000 0.496 23 M CA 2.808 58.071 55.300 -0.061 0.000 0.795 23 M CB -2.290 30.269 32.600 -0.068 0.000 1.772 23 M HN 1.056 nan 8.290 nan 0.000 0.454 24 G N -0.386 108.394 108.800 -0.034 0.000 2.469 24 G HA2 -0.079 3.995 3.960 0.191 0.000 0.219 24 G HA3 -0.079 3.995 3.960 0.191 0.000 0.219 24 G C 0.653 175.550 174.900 -0.004 0.000 1.150 24 G CA 2.978 48.069 45.100 -0.016 0.000 0.763 24 G HN 1.479 nan 8.290 nan 0.000 0.561 25 S N -2.891 112.808 115.700 -0.001 0.000 4.692 25 S HA 0.245 4.830 4.470 0.191 0.000 0.048 25 S C 0.049 174.670 174.600 0.034 0.000 0.866 25 S CA 0.108 58.315 58.200 0.012 0.000 0.893 25 S CB -1.684 61.525 63.200 0.014 0.000 0.334 25 S HN 1.607 nan 8.310 nan 0.000 0.803 26 A N 1.897 124.742 122.820 0.041 0.000 2.531 26 A HA 0.426 4.861 4.320 0.191 0.000 0.236 26 A C 0.684 178.332 177.584 0.106 0.000 1.062 26 A CA 0.246 52.342 52.037 0.098 0.000 0.760 26 A CB 0.088 19.176 19.000 0.147 0.000 0.995 26 A HN 0.675 nan 8.150 nan 0.000 0.501 27 K N 2.712 123.182 120.400 0.117 0.000 2.436 27 K HA 0.178 4.612 4.320 0.191 0.000 0.282 27 K C -2.460 174.207 176.600 0.111 0.000 1.044 27 K CA -1.072 55.273 56.287 0.096 0.000 1.028 27 K CB -0.104 32.451 32.500 0.091 0.000 0.919 27 K HN 0.394 nan 8.250 nan 0.000 0.474 28 P HA -0.155 nan 4.420 nan 0.000 0.252 28 P C 0.767 178.119 177.300 0.086 0.000 1.147 28 P CA 0.249 63.407 63.100 0.096 0.000 0.779 28 P CB 0.344 32.081 31.700 0.061 0.000 0.733 29 V N 4.058 124.047 119.914 0.124 0.000 2.407 29 V HA -0.208 4.027 4.120 0.191 0.000 0.248 29 V C 1.440 177.512 176.094 -0.037 0.000 1.055 29 V CA 1.423 63.747 62.300 0.039 0.000 1.049 29 V CB -0.713 31.101 31.823 -0.017 0.000 0.662 29 V HN 0.542 nan 8.190 nan 0.000 0.455 30 K N 0.958 121.350 120.400 -0.014 0.000 2.366 30 K HA 0.100 4.534 4.320 0.191 0.000 0.272 30 K C 0.890 177.447 176.600 -0.071 0.000 1.151 30 K CA 0.867 57.118 56.287 -0.060 0.000 1.173 30 K CB -0.705 31.783 32.500 -0.020 0.000 0.853 30 K HN 0.511 nan 8.250 nan 0.000 0.473 31 G N 3.402 112.130 108.800 -0.119 0.000 2.246 31 G HA2 -0.301 3.774 3.960 0.191 0.000 0.273 31 G HA3 -0.301 3.774 3.960 0.191 0.000 0.273 31 G C 0.537 175.391 174.900 -0.076 0.000 1.055 31 G CA 0.546 45.583 45.100 -0.104 0.000 0.851 31 G HN 0.808 nan 8.290 nan 0.000 0.500 32 Q N -0.675 119.078 119.800 -0.078 0.000 2.096 32 Q HA 0.237 4.691 4.340 0.191 0.000 0.204 32 Q C 1.486 177.453 176.000 -0.055 0.000 0.982 32 Q CA 1.626 57.399 55.803 -0.050 0.000 0.850 32 Q CB 0.012 28.726 28.738 -0.040 0.000 0.901 32 Q HN 1.793 nan 8.270 nan 0.000 0.422 33 G N -2.127 106.629 108.800 -0.074 0.000 2.677 33 G HA2 0.168 4.242 3.960 0.191 0.000 0.321 33 G HA3 0.168 4.242 3.960 0.191 0.000 0.321 33 G C 0.049 174.906 174.900 -0.071 0.000 1.449 33 G CA -0.271 44.788 45.100 -0.067 0.000 1.064 33 G HN 0.181 nan 8.290 nan 0.000 0.627 34 A N 1.418 124.192 122.820 -0.077 0.000 1.915 34 A HA -0.140 4.294 4.320 0.191 0.000 0.220 34 A C 2.180 179.761 177.584 -0.005 0.000 1.198 34 A CA 2.489 54.484 52.037 -0.071 0.000 0.647 34 A CB -0.275 18.678 19.000 -0.078 0.000 0.825 34 A HN 0.922 nan 8.150 nan 0.000 0.456 35 E N -0.202 120.000 120.200 0.002 0.000 2.077 35 E HA -0.231 4.233 4.350 0.191 0.000 0.193 35 E C 1.935 178.528 176.600 -0.012 0.000 0.989 35 E CA 1.818 58.233 56.400 0.025 0.000 0.800 35 E CB -0.221 29.475 29.700 -0.007 0.000 0.746 35 E HN 0.608 nan 8.360 nan 0.000 0.452 36 E N 0.619 120.791 120.200 -0.047 0.000 2.012 36 E HA -0.126 4.338 4.350 0.191 0.000 0.197 36 E C 2.391 178.935 176.600 -0.093 0.000 1.007 36 E CA 1.278 57.626 56.400 -0.088 0.000 0.816 36 E CB -0.554 29.102 29.700 -0.073 0.000 0.762 36 E HN 0.232 nan 8.360 nan 0.000 0.451 37 L N -0.276 120.912 121.223 -0.059 0.000 1.997 37 L HA -0.269 4.186 4.340 0.191 0.000 0.216 37 L C 2.514 179.402 176.870 0.030 0.000 1.074 37 L CA 1.790 56.603 54.840 -0.044 0.000 0.763 37 L CB -0.654 41.350 42.059 -0.092 0.000 0.890 37 L HN 0.307 nan 8.230 nan 0.000 0.434 38 Y N 0.818 121.052 120.300 -0.111 0.000 2.163 38 Y HA -0.250 4.403 4.550 0.171 0.000 0.288 38 Y C 2.648 178.487 175.900 -0.103 0.000 1.136 38 Y CA 1.638 59.686 58.100 -0.088 0.000 1.147 38 Y CB -0.425 37.989 38.460 -0.077 0.000 0.987 38 Y HN 0.095 nan 8.280 nan 0.000 0.509 39 K N 0.393 120.736 120.400 -0.095 0.000 2.063 39 K HA -0.215 4.219 4.320 0.191 0.000 0.208 39 K C 2.085 178.503 176.600 -0.304 0.000 1.048 39 K CA 1.914 58.053 56.287 -0.248 0.000 0.928 39 K CB -0.093 32.269 32.500 -0.230 0.000 0.713 39 K HN 0.248 nan 8.250 nan 0.000 0.442 40 K N 0.041 120.227 120.400 -0.357 0.000 2.062 40 K HA -0.061 4.373 4.320 0.191 0.000 0.205 40 K C 2.244 178.703 176.600 -0.235 0.000 1.051 40 K CA 1.545 57.474 56.287 -0.596 0.000 0.941 40 K CB -0.082 32.085 32.500 -0.555 0.000 0.719 40 K HN 0.179 nan 8.250 nan 0.000 0.440 41 M N 0.975 120.588 119.600 0.021 0.000 2.117 41 M HA -0.206 4.388 4.480 0.191 0.000 0.262 41 M C 2.320 178.728 176.300 0.180 0.000 1.065 41 M CA 1.548 56.976 55.300 0.215 0.000 1.114 41 M CB -0.047 32.697 32.600 0.239 0.000 1.361 41 M HN 0.029 nan 8.290 nan 0.000 0.408 42 K N -0.176 120.261 120.400 0.062 0.000 2.032 42 K HA -0.153 4.281 4.320 0.191 0.000 0.209 42 K C 1.863 178.480 176.600 0.027 0.000 1.048 42 K CA 1.724 58.015 56.287 0.007 0.000 0.927 42 K CB -0.491 31.903 32.500 -0.177 0.000 0.712 42 K HN 0.410 nan 8.250 nan 0.000 0.441 43 G N 0.193 108.968 108.800 -0.041 0.000 2.529 43 G HA2 -0.277 3.797 3.960 0.191 0.000 0.219 43 G HA3 -0.277 3.797 3.960 0.191 0.000 0.219 43 G C 1.176 176.174 174.900 0.163 0.000 1.177 43 G CA 1.252 46.355 45.100 0.005 0.000 0.773 43 G HN 0.323 nan 8.290 nan 0.000 0.573 44 Y N 1.256 121.686 120.300 0.217 0.000 2.242 44 Y HA 0.165 4.785 4.550 0.117 0.000 0.291 44 Y C 3.121 179.097 175.900 0.126 0.000 1.137 44 Y CA 0.138 58.346 58.100 0.180 0.000 1.181 44 Y CB -0.903 37.680 38.460 0.205 0.000 0.989 44 Y HN 0.276 nan 8.280 nan 0.000 0.527 45 A N 0.869 123.860 122.820 0.285 0.000 1.892 45 A HA -0.274 4.161 4.320 0.191 0.000 0.218 45 A C 1.833 179.500 177.584 0.138 0.000 1.188 45 A CA 2.409 54.562 52.037 0.194 0.000 0.631 45 A CB -0.960 18.146 19.000 0.175 0.000 0.822 45 A HN 0.565 nan 8.150 nan 0.000 0.447 46 D N -3.295 117.176 120.400 0.119 0.000 2.271 46 D HA 0.316 5.070 4.640 0.191 0.000 0.206 46 D C 1.207 177.564 176.300 0.094 0.000 0.967 46 D CA 1.160 55.211 54.000 0.085 0.000 0.867 46 D CB -0.355 40.478 40.800 0.055 0.000 0.960 46 D HN 0.977 nan 8.370 nan 0.000 0.509 47 G N -0.494 108.388 108.800 0.136 0.000 2.134 47 G HA2 -0.249 3.825 3.960 0.191 0.000 0.209 47 G HA3 -0.249 3.825 3.960 0.191 0.000 0.209 47 G C 0.630 175.605 174.900 0.126 0.000 0.993 47 G CA 0.236 45.422 45.100 0.143 0.000 0.669 47 G HN 0.443 nan 8.290 nan 0.000 0.519 48 S N -0.346 115.426 115.700 0.119 0.000 2.526 48 S HA 0.627 5.211 4.470 0.191 0.000 0.247 48 S C -0.250 174.439 174.600 0.148 0.000 1.076 48 S CA -0.225 58.032 58.200 0.096 0.000 1.105 48 S CB -0.178 63.056 63.200 0.056 0.000 0.793 48 S HN 0.921 nan 8.310 nan 0.000 0.458 49 Y N -0.998 119.299 120.300 -0.005 0.000 2.638 49 Y HA 0.642 5.290 4.550 0.163 0.000 0.335 49 Y C -0.145 175.801 175.900 0.077 0.000 1.155 49 Y CA -0.644 57.398 58.100 -0.096 0.000 1.046 49 Y CB 0.935 39.163 38.460 -0.387 0.000 1.303 49 Y HN 0.099 nan 8.280 nan 0.000 0.460 50 G N 0.078 108.380 108.800 -0.829 0.000 2.949 50 G HA2 0.738 4.813 3.960 0.191 0.000 0.285 50 G HA3 0.738 4.813 3.960 0.191 0.000 0.285 50 G C -0.862 173.753 174.900 -0.474 0.000 1.395 50 G CA -0.612 44.268 45.100 -0.366 0.000 0.901 50 G HN 1.505 nan 8.290 nan 0.000 0.519 51 G N -1.908 106.814 108.800 -0.129 0.000 2.321 51 G HA2 0.326 4.401 3.960 0.191 0.000 0.298 51 G HA3 0.326 4.401 3.960 0.191 0.000 0.298 51 G C 0.190 175.082 174.900 -0.014 0.000 1.385 51 G CA 0.066 45.147 45.100 -0.032 0.000 0.856 51 G HN 0.519 nan 8.290 nan 0.000 0.584 52 E N -0.277 119.925 120.200 0.004 0.000 2.086 52 E HA -0.170 4.294 4.350 0.191 0.000 0.200 52 E C 1.231 177.816 176.600 -0.025 0.000 1.012 52 E CA 1.187 57.583 56.400 -0.006 0.000 0.812 52 E CB -0.002 29.701 29.700 0.004 0.000 0.743 52 E HN 0.359 nan 8.360 nan 0.000 0.453 53 R N 0.611 121.088 120.500 -0.038 0.000 2.776 53 R HA 0.131 4.585 4.340 0.191 0.000 0.391 53 R C 1.087 177.302 176.300 -0.142 0.000 1.116 53 R CA -0.091 55.966 56.100 -0.071 0.000 1.056 53 R CB 0.400 30.662 30.300 -0.064 0.000 1.369 53 R HN 0.119 nan 8.270 nan 0.000 0.590 54 K N 0.286 120.597 120.400 -0.149 0.000 2.113 54 K HA -0.171 4.263 4.320 0.191 0.000 0.208 54 K C 1.760 178.188 176.600 -0.287 0.000 1.047 54 K CA 1.830 57.944 56.287 -0.288 0.000 0.928 54 K CB -0.144 32.331 32.500 -0.042 0.000 0.716 54 K HN 0.150 nan 8.250 nan 0.000 0.446 55 A N 1.955 124.689 122.820 -0.143 0.000 1.858 55 A HA -0.100 4.335 4.320 0.191 0.000 0.216 55 A C 2.316 179.834 177.584 -0.111 0.000 1.190 55 A CA 1.709 53.687 52.037 -0.098 0.000 0.617 55 A CB -0.405 18.561 19.000 -0.057 0.000 0.827 55 A HN 0.246 nan 8.150 nan 0.000 0.443 56 M N -1.214 118.320 119.600 -0.110 0.000 2.080 56 M HA -0.141 4.454 4.480 0.191 0.000 0.260 56 M C 2.299 178.533 176.300 -0.109 0.000 1.068 56 M CA 1.413 56.660 55.300 -0.088 0.000 1.109 56 M CB -1.275 31.281 32.600 -0.073 0.000 1.342 56 M HN 0.326 nan 8.290 nan 0.000 0.405 57 M N 0.093 119.568 119.600 -0.208 0.000 2.084 57 M HA -0.165 4.430 4.480 0.191 0.000 0.259 57 M C 2.285 178.457 176.300 -0.214 0.000 1.072 57 M CA 1.953 57.083 55.300 -0.283 0.000 1.107 57 M CB -1.612 30.557 32.600 -0.717 0.000 1.299 57 M HN 0.293 nan 8.290 nan 0.000 0.413 58 T N 1.131 115.523 114.554 -0.269 0.000 2.624 58 T HA -0.193 4.271 4.350 0.191 0.000 0.268 58 T C 1.725 176.420 174.700 -0.009 0.000 1.041 58 T CA 1.710 63.776 62.100 -0.055 0.000 1.159 58 T CB -0.484 68.372 68.868 -0.020 0.000 0.863 58 T HN 0.390 nan 8.240 nan 0.000 0.434 59 N N 0.882 119.561 118.700 -0.036 0.000 2.104 59 N HA -0.116 4.739 4.740 0.191 0.000 0.190 59 N C 2.201 177.698 175.510 -0.020 0.000 1.024 59 N CA 1.421 54.456 53.050 -0.024 0.000 0.853 59 N CB -0.276 38.192 38.487 -0.032 0.000 1.008 59 N HN 0.426 nan 8.380 nan 0.000 0.424 60 A N 1.161 123.978 122.820 -0.005 0.000 1.841 60 A HA -0.077 4.357 4.320 0.191 0.000 0.214 60 A C 2.541 180.151 177.584 0.042 0.000 1.195 60 A CA 1.250 53.301 52.037 0.024 0.000 0.611 60 A CB -0.980 18.066 19.000 0.078 0.000 0.835 60 A HN 0.090 nan 8.150 nan 0.000 0.443 61 V N 0.455 120.456 119.914 0.145 0.000 2.380 61 V HA -0.310 3.924 4.120 0.191 0.000 0.251 61 V C 2.559 178.732 176.094 0.132 0.000 1.063 61 V CA 2.543 65.004 62.300 0.270 0.000 1.055 61 V CB -0.729 31.266 31.823 0.286 0.000 0.657 61 V HN 0.621 nan 8.190 nan 0.000 0.455 62 K N 0.790 121.215 120.400 0.042 0.000 2.228 62 K HA -0.256 4.178 4.320 0.191 0.000 0.205 62 K C 2.057 178.604 176.600 -0.089 0.000 1.045 62 K CA 1.789 58.077 56.287 0.002 0.000 0.931 62 K CB -0.428 32.067 32.500 -0.008 0.000 0.727 62 K HN 0.511 nan 8.250 nan 0.000 0.458 63 K N -1.114 119.131 120.400 -0.259 0.000 2.152 63 K HA -0.151 4.284 4.320 0.191 0.000 0.206 63 K C 0.132 176.450 176.600 -0.469 0.000 1.048 63 K CA 1.017 57.035 56.287 -0.448 0.000 0.933 63 K CB -0.045 32.017 32.500 -0.731 0.000 0.721 63 K HN 0.037 nan 8.250 nan 0.000 0.447 64 Y N -0.370 119.969 120.300 0.064 0.000 2.486 64 Y HA 0.404 5.073 4.550 0.199 0.000 0.356 64 Y C 0.368 176.311 175.900 0.071 0.000 1.330 64 Y CA -1.145 56.996 58.100 0.069 0.000 1.557 64 Y CB 1.092 39.604 38.460 0.087 0.000 1.647 64 Y HN -0.195 nan 8.280 nan 0.000 0.585 65 S N -0.752 115.109 115.700 0.269 0.000 2.567 65 S HA 0.102 4.686 4.470 0.191 0.000 0.270 65 S C -0.049 174.664 174.600 0.188 0.000 1.152 65 S CA -0.537 57.771 58.200 0.180 0.000 0.835 65 S CB 1.303 64.578 63.200 0.124 0.000 1.115 65 S HN 0.787 nan 8.310 nan 0.000 0.459 66 D N 1.763 122.274 120.400 0.185 0.000 2.558 66 D HA -0.308 4.447 4.640 0.191 0.000 0.190 66 D C 1.285 177.699 176.300 0.190 0.000 1.047 66 D CA 2.123 56.271 54.000 0.247 0.000 0.880 66 D CB -0.283 40.628 40.800 0.186 0.000 0.926 66 D HN 0.615 nan 8.370 nan 0.000 0.465 67 E N 1.063 121.326 120.200 0.105 0.000 2.047 67 E HA -0.180 4.284 4.350 0.191 0.000 0.191 67 E C 2.054 178.644 176.600 -0.018 0.000 0.987 67 E CA 1.094 57.513 56.400 0.032 0.000 0.799 67 E CB -0.023 29.701 29.700 0.040 0.000 0.752 67 E HN 0.425 nan 8.360 nan 0.000 0.449 68 E N 0.764 120.986 120.200 0.036 0.000 2.077 68 E HA -0.148 4.316 4.350 0.191 0.000 0.193 68 E C 2.478 179.012 176.600 -0.110 0.000 0.989 68 E CA 0.649 57.052 56.400 0.004 0.000 0.800 68 E CB -0.316 29.490 29.700 0.177 0.000 0.746 68 E HN 0.350 nan 8.360 nan 0.000 0.452 69 L N 0.846 122.057 121.223 -0.020 0.000 2.017 69 L HA -0.189 4.265 4.340 0.191 0.000 0.208 69 L C 2.761 179.435 176.870 -0.326 0.000 1.073 69 L CA 1.337 56.153 54.840 -0.040 0.000 0.745 69 L CB -0.478 41.725 42.059 0.240 0.000 0.894 69 L HN 0.087 nan 8.230 nan 0.000 0.432 70 K N 0.316 120.359 120.400 -0.594 0.000 2.032 70 K HA -0.217 4.217 4.320 0.191 0.000 0.209 70 K C 2.154 178.468 176.600 -0.477 0.000 1.048 70 K CA 1.522 57.218 56.287 -0.986 0.000 0.927 70 K CB -0.119 31.943 32.500 -0.730 0.000 0.712 70 K HN 0.278 nan 8.250 nan 0.000 0.441 71 A N 1.236 123.886 122.820 -0.283 0.000 1.902 71 A HA -0.140 4.294 4.320 0.191 0.000 0.217 71 A C 2.141 179.625 177.584 -0.166 0.000 1.181 71 A CA 1.295 53.226 52.037 -0.178 0.000 0.623 71 A CB -0.629 18.300 19.000 -0.118 0.000 0.818 71 A HN 0.331 nan 8.150 nan 0.000 0.443 72 L N -0.850 120.243 121.223 -0.216 0.000 2.012 72 L HA -0.237 4.218 4.340 0.191 0.000 0.210 72 L C 3.155 179.865 176.870 -0.266 0.000 1.073 72 L CA 1.259 55.969 54.840 -0.218 0.000 0.748 72 L CB -0.542 41.347 42.059 -0.283 0.000 0.891 72 L HN 0.465 nan 8.230 nan 0.000 0.431 73 A N -0.148 122.507 122.820 -0.274 0.000 1.902 73 A HA -0.319 4.116 4.320 0.191 0.000 0.217 73 A C 1.917 179.352 177.584 -0.248 0.000 1.181 73 A CA 2.165 54.048 52.037 -0.257 0.000 0.623 73 A CB -0.794 18.084 19.000 -0.203 0.000 0.818 73 A HN 0.530 nan 8.150 nan 0.000 0.443 74 D N -2.029 118.237 120.400 -0.224 0.000 2.116 74 D HA -0.257 4.498 4.640 0.191 0.000 0.193 74 D C 1.760 177.961 176.300 -0.165 0.000 0.998 74 D CA 1.872 55.772 54.000 -0.166 0.000 0.836 74 D CB -0.260 40.461 40.800 -0.131 0.000 0.951 74 D HN 0.490 nan 8.370 nan 0.000 0.449 75 Y N 0.740 120.919 120.300 -0.201 0.000 2.070 75 Y HA -0.177 4.474 4.550 0.169 0.000 0.279 75 Y C 2.291 178.057 175.900 -0.224 0.000 1.134 75 Y CA 1.792 59.783 58.100 -0.182 0.000 1.113 75 Y CB -0.689 37.670 38.460 -0.169 0.000 0.981 75 Y HN 0.016 nan 8.280 nan 0.000 0.487 76 M N -0.761 118.405 119.600 -0.722 0.000 2.192 76 M HA -0.287 4.307 4.480 0.191 0.000 0.259 76 M C 2.463 178.480 176.300 -0.472 0.000 1.071 76 M CA 1.999 56.869 55.300 -0.716 0.000 1.082 76 M CB -0.497 31.699 32.600 -0.674 0.000 1.373 76 M HN 0.323 nan 8.290 nan 0.000 0.408 77 S N -0.178 115.307 115.700 -0.358 0.000 2.447 77 S HA -0.083 4.501 4.470 0.191 0.000 0.233 77 S C 1.691 176.156 174.600 -0.224 0.000 1.006 77 S CA 1.148 59.206 58.200 -0.236 0.000 0.957 77 S CB 0.087 63.184 63.200 -0.173 0.000 0.773 77 S HN 0.450 nan 8.310 nan 0.000 0.507 78 K N -0.516 119.705 120.400 -0.298 0.000 2.240 78 K HA 0.243 4.678 4.320 0.191 0.000 0.202 78 K C 0.170 176.601 176.600 -0.282 0.000 1.053 78 K CA -0.116 56.031 56.287 -0.234 0.000 0.973 78 K CB -0.048 32.343 32.500 -0.181 0.000 0.924 78 K HN 0.194 nan 8.250 nan 0.000 0.477 79 L N 0.000 120.895 121.223 -0.547 0.000 2.949 79 L HA 0.000 4.455 4.340 0.191 0.000 0.249 79 L CA 0.000 54.498 54.840 -0.570 0.000 0.813 79 L CB 0.000 41.880 42.059 -0.298 0.000 0.961 79 L HN 0.000 nan 8.230 nan 0.000 0.502