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 2i5l_1_X DATA FIRST_RESID 1 DATA SEQUENCE RLKGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTIEA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.153 176.300 -0.245 0.000 0.893 1 R CA 0.000 55.996 56.100 -0.174 0.000 0.921 1 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 2 L N 3.180 124.129 121.223 -0.457 0.000 2.358 2 L HA 0.652 5.001 4.340 0.015 0.000 0.268 2 L C -0.043 176.515 176.870 -0.520 0.000 1.032 2 L CA -0.926 53.590 54.840 -0.539 0.000 0.805 2 L CB 1.657 43.204 42.059 -0.853 0.000 1.253 2 L HN 0.492 nan 8.230 nan 0.000 0.452 3 K N 0.289 120.548 120.400 -0.236 0.000 2.281 3 K HA 0.882 5.211 4.320 0.015 0.000 0.242 3 K C -0.454 176.254 176.600 0.179 0.000 0.971 3 K CA -0.820 55.459 56.287 -0.014 0.000 0.834 3 K CB 2.347 34.847 32.500 -0.000 0.000 1.181 3 K HN 0.798 nan 8.250 nan 0.000 0.435 4 G N 0.784 109.748 108.800 0.273 0.000 2.430 4 G HA2 0.358 4.327 3.960 0.015 0.000 0.300 4 G HA3 0.358 4.327 3.960 0.015 0.000 0.300 4 G C -1.801 173.184 174.900 0.142 0.000 1.330 4 G CA -0.780 44.477 45.100 0.261 0.000 0.813 4 G HN 0.333 nan 8.290 nan 0.000 0.487 5 K N -0.074 120.377 120.400 0.086 0.000 2.378 5 K HA 0.556 4.885 4.320 0.015 0.000 0.252 5 K C -0.426 176.182 176.600 0.013 0.000 0.931 5 K CA -0.788 55.526 56.287 0.045 0.000 0.794 5 K CB 2.941 35.472 32.500 0.052 0.000 1.181 5 K HN 0.280 nan 8.250 nan 0.000 0.425 6 V N 4.590 124.498 119.914 -0.010 0.000 2.441 6 V HA -0.097 4.032 4.120 0.015 0.000 0.279 6 V C 1.640 177.760 176.094 0.043 0.000 0.990 6 V CA 0.587 62.872 62.300 -0.026 0.000 1.116 6 V CB 0.133 31.932 31.823 -0.039 0.000 0.977 6 V HN 0.798 nan 8.190 nan 0.000 0.470 7 K N 5.964 126.396 120.400 0.053 0.000 2.002 7 K HA -0.060 4.269 4.320 0.015 0.000 0.209 7 K C 0.494 177.270 176.600 0.292 0.000 1.048 7 K CA 1.461 57.842 56.287 0.157 0.000 0.930 7 K CB 0.268 32.883 32.500 0.193 0.000 0.714 7 K HN 0.834 nan 8.250 nan 0.000 0.438 8 W N -2.037 119.349 121.300 0.142 0.000 3.298 8 W HA 0.437 5.102 4.660 0.008 0.000 0.302 8 W C -2.304 174.334 176.519 0.198 0.000 1.255 8 W CA -1.183 56.243 57.345 0.136 0.000 1.196 8 W CB 0.216 29.733 29.460 0.095 0.000 1.364 8 W HN -0.123 nan 8.180 nan 0.000 0.566 9 F N 2.730 122.860 119.950 0.299 0.000 2.581 9 F HA 0.369 4.904 4.527 0.013 0.000 0.311 9 F C -0.893 175.012 175.800 0.174 0.000 1.113 9 F CA -0.725 57.308 58.000 0.055 0.000 0.935 9 F CB 2.118 41.076 39.000 -0.070 0.000 1.232 9 F HN 0.465 nan 8.300 nan 0.000 0.445 10 N N 3.056 121.495 118.700 -0.435 0.000 2.469 10 N HA 0.177 4.926 4.740 0.015 0.000 0.239 10 N C 0.068 175.336 175.510 -0.403 0.000 1.053 10 N CA -0.051 52.798 53.050 -0.334 0.000 0.937 10 N CB 0.954 39.117 38.487 -0.540 0.000 1.163 10 N HN 0.563 nan 8.380 nan 0.000 0.509 11 S N 2.171 117.903 115.700 0.052 0.000 2.515 11 S HA -0.027 4.452 4.470 0.015 0.000 0.231 11 S C 1.329 176.015 174.600 0.144 0.000 0.987 11 S CA 0.415 58.773 58.200 0.264 0.000 0.936 11 S CB 0.038 63.402 63.200 0.273 0.000 0.766 11 S HN 0.648 nan 8.310 nan 0.000 0.528 12 E N 1.058 121.279 120.200 0.035 0.000 2.102 12 E HA 0.055 4.414 4.350 0.015 0.000 0.190 12 E C 1.784 178.403 176.600 0.031 0.000 0.971 12 E CA 0.663 57.089 56.400 0.044 0.000 0.821 12 E CB 0.022 29.738 29.700 0.026 0.000 0.777 12 E HN 0.252 nan 8.360 nan 0.000 0.460 13 K N -0.663 119.720 120.400 -0.027 0.000 2.098 13 K HA 0.044 4.373 4.320 0.015 0.000 0.203 13 K C 1.541 178.222 176.600 0.134 0.000 1.051 13 K CA 1.116 57.445 56.287 0.069 0.000 0.957 13 K CB 0.390 32.941 32.500 0.085 0.000 0.738 13 K HN 0.300 nan 8.250 nan 0.000 0.447 14 G N 1.045 109.782 108.800 -0.106 0.000 2.229 14 G HA2 -0.192 3.777 3.960 0.015 0.000 0.189 14 G HA3 -0.192 3.777 3.960 0.015 0.000 0.189 14 G C 0.146 174.914 174.900 -0.221 0.000 1.000 14 G CA 0.116 45.259 45.100 0.071 0.000 0.663 14 G HN 0.275 nan 8.290 nan 0.000 0.493 15 F N 0.001 119.611 119.950 -0.567 0.000 2.631 15 F HA 0.960 5.496 4.527 0.015 0.000 0.350 15 F C 0.592 175.807 175.800 -0.976 0.000 1.080 15 F CA -0.722 56.893 58.000 -0.641 0.000 1.026 15 F CB 1.424 40.324 39.000 -0.167 0.000 1.347 15 F HN 0.919 nan 8.300 nan 0.000 0.501 16 G N -0.348 108.006 108.800 -0.743 0.000 2.317 16 G HA2 0.440 4.409 3.960 0.015 0.000 0.293 16 G HA3 0.440 4.409 3.960 0.015 0.000 0.293 16 G C -2.487 171.847 174.900 -0.943 0.000 1.287 16 G CA -1.026 43.316 45.100 -1.264 0.000 0.850 16 G HN 0.636 nan 8.290 nan 0.000 0.515 17 F N -0.564 118.768 119.950 -1.031 0.000 2.588 17 F HA 0.767 5.304 4.527 0.015 0.000 0.314 17 F C 0.203 175.793 175.800 -0.350 0.000 1.069 17 F CA -0.756 56.942 58.000 -0.503 0.000 0.931 17 F CB 2.357 41.167 39.000 -0.316 0.000 1.260 17 F HN 0.322 nan 8.300 nan 0.000 0.465 18 I N 1.823 122.319 120.570 -0.123 0.000 2.404 18 I HA 0.303 4.482 4.170 0.015 0.000 0.293 18 I C -0.617 175.486 176.117 -0.024 0.000 0.992 18 I CA -0.560 60.636 61.300 -0.173 0.000 1.149 18 I CB 1.658 39.362 38.000 -0.493 0.000 1.315 18 I HN 0.605 nan 8.210 nan 0.000 0.446 19 E N 6.640 126.857 120.200 0.029 0.000 2.204 19 E HA 0.620 4.980 4.350 0.015 0.000 0.276 19 E C -1.259 175.402 176.600 0.102 0.000 0.974 19 E CA -0.790 55.660 56.400 0.083 0.000 0.815 19 E CB 2.756 32.511 29.700 0.092 0.000 1.119 19 E HN 0.333 nan 8.360 nan 0.000 0.393 20 V N 1.618 121.606 119.914 0.123 0.000 2.686 20 V HA 0.269 4.398 4.120 0.015 0.000 0.306 20 V C -1.050 175.104 176.094 0.099 0.000 1.065 20 V CA -0.784 61.599 62.300 0.138 0.000 0.894 20 V CB 1.907 33.857 31.823 0.212 0.000 1.004 20 V HN 0.756 nan 8.190 nan 0.000 0.424 21 E N 4.022 124.270 120.200 0.080 0.000 2.217 21 E HA 0.512 4.871 4.350 0.015 0.000 0.279 21 E C 0.850 177.483 176.600 0.055 0.000 1.068 21 E CA 1.037 57.473 56.400 0.060 0.000 0.882 21 E CB 1.120 30.849 29.700 0.048 0.000 1.039 21 E HN 1.301 nan 8.360 nan 0.000 0.418 22 G N 4.017 112.848 108.800 0.052 0.000 2.905 22 G HA2 -0.201 3.768 3.960 0.015 0.000 0.199 22 G HA3 -0.201 3.768 3.960 0.015 0.000 0.199 22 G C 0.327 175.258 174.900 0.051 0.000 1.370 22 G CA -0.454 44.673 45.100 0.045 0.000 0.966 22 G HN 0.459 nan 8.290 nan 0.000 0.522 23 Q N 0.865 120.706 119.800 0.068 0.000 2.194 23 Q HA 0.531 4.880 4.340 0.015 0.000 0.245 23 Q C -0.717 175.336 176.000 0.087 0.000 0.993 23 Q CA -0.892 54.958 55.803 0.078 0.000 0.930 23 Q CB 1.066 29.862 28.738 0.097 0.000 1.238 23 Q HN 0.405 nan 8.270 nan 0.000 0.486 24 D N 0.624 121.079 120.400 0.092 0.000 2.384 24 D HA 0.069 4.718 4.640 0.015 0.000 0.244 24 D C -0.686 175.694 176.300 0.133 0.000 1.251 24 D CA -0.034 54.026 54.000 0.100 0.000 0.961 24 D CB 0.372 41.231 40.800 0.099 0.000 1.116 24 D HN 0.278 nan 8.370 nan 0.000 0.484 25 D N -0.288 120.205 120.400 0.155 0.000 2.414 25 D HA 0.165 4.814 4.640 0.015 0.000 0.242 25 D C -0.297 176.176 176.300 0.287 0.000 1.129 25 D CA -0.008 54.126 54.000 0.224 0.000 0.885 25 D CB 0.919 41.875 40.800 0.260 0.000 1.198 25 D HN -0.109 nan 8.370 nan 0.000 0.437 26 V N 3.109 123.130 119.914 0.180 0.000 2.435 26 V HA 0.223 4.352 4.120 0.015 0.000 0.290 26 V C -0.064 175.933 176.094 -0.161 0.000 1.030 26 V CA -0.982 61.344 62.300 0.044 0.000 0.881 26 V CB 1.264 33.051 31.823 -0.059 0.000 0.983 26 V HN 0.363 nan 8.190 nan 0.000 0.445 27 F N 5.615 125.304 119.950 -0.435 0.000 2.443 27 F HA 0.581 5.117 4.527 0.014 0.000 0.353 27 F C -0.125 175.392 175.800 -0.471 0.000 1.101 27 F CA -0.039 57.455 58.000 -0.844 0.000 1.226 27 F CB 1.206 39.800 39.000 -0.676 0.000 1.140 27 F HN 0.310 nan 8.300 nan 0.000 0.557 28 V N 7.290 126.518 119.914 -1.143 0.000 2.531 28 V HA 0.309 4.438 4.120 0.015 0.000 0.301 28 V C -1.169 174.437 176.094 -0.813 0.000 1.034 28 V CA -0.462 61.394 62.300 -0.739 0.000 0.865 28 V CB 1.245 32.813 31.823 -0.424 0.000 0.995 28 V HN 0.918 nan 8.190 nan 0.000 0.424 29 H N 5.585 124.261 119.070 -0.657 0.000 2.479 29 H HA 0.258 4.823 4.556 0.015 0.000 0.335 29 H C 0.936 176.160 175.328 -0.174 0.000 1.142 29 H CA 0.084 55.889 56.048 -0.405 0.000 1.234 29 H CB 1.730 31.287 29.762 -0.342 0.000 1.503 29 H HN 0.785 nan 8.280 nan 0.000 0.510 30 F N 2.226 121.878 119.950 -0.497 0.000 2.154 30 F HA -0.251 4.285 4.527 0.014 0.000 0.301 30 F C 2.245 177.855 175.800 -0.316 0.000 1.087 30 F CA 1.209 59.013 58.000 -0.327 0.000 1.274 30 F CB -1.020 37.794 39.000 -0.311 0.000 1.009 30 F HN 0.391 nan 8.300 nan 0.000 0.485 31 S N 0.857 115.914 115.700 -1.071 0.000 2.440 31 S HA -0.080 4.399 4.470 0.015 0.000 0.238 31 S C 2.023 176.519 174.600 -0.173 0.000 1.010 31 S CA 0.665 58.576 58.200 -0.483 0.000 0.972 31 S CB -1.153 61.831 63.200 -0.360 0.000 0.774 31 S HN 0.621 nan 8.310 nan 0.000 0.501 32 A N 0.984 123.709 122.820 -0.157 0.000 2.167 32 A HA 0.378 4.707 4.320 0.015 0.000 0.214 32 A C 0.933 178.471 177.584 -0.077 0.000 1.151 32 A CA 0.037 52.020 52.037 -0.090 0.000 0.735 32 A CB -0.536 18.405 19.000 -0.098 0.000 0.802 32 A HN 0.612 nan 8.150 nan 0.000 0.467 33 I N 1.703 122.219 120.570 -0.090 0.000 2.379 33 I HA 0.090 4.269 4.170 0.015 0.000 0.290 33 I C -0.142 175.941 176.117 -0.056 0.000 1.063 33 I CA -0.500 60.746 61.300 -0.089 0.000 1.351 33 I CB 0.710 38.636 38.000 -0.124 0.000 1.410 33 I HN 0.259 nan 8.210 nan 0.000 0.505 34 Q N 4.424 124.198 119.800 -0.044 0.000 2.256 34 Q HA 0.708 5.057 4.340 0.015 0.000 0.232 34 Q C 0.528 176.508 176.000 -0.032 0.000 0.965 34 Q CA -0.162 55.624 55.803 -0.028 0.000 0.908 34 Q CB 1.644 30.372 28.738 -0.017 0.000 1.209 34 Q HN 0.926 nan 8.270 nan 0.000 0.489 35 G N 0.566 109.353 108.800 -0.021 0.000 2.352 35 G HA2 -0.072 3.897 3.960 0.015 0.000 0.324 35 G HA3 -0.072 3.897 3.960 0.015 0.000 0.324 35 G C -1.203 173.689 174.900 -0.012 0.000 1.249 35 G CA -0.785 44.304 45.100 -0.019 0.000 1.053 35 G HN 0.398 nan 8.290 nan 0.000 0.492 36 E N 0.187 120.382 120.200 -0.008 0.000 2.222 36 E HA 0.684 5.043 4.350 0.015 0.000 0.267 36 E C 0.818 177.424 176.600 0.010 0.000 0.963 36 E CA 0.693 57.095 56.400 0.003 0.000 0.837 36 E CB 1.147 30.850 29.700 0.005 0.000 1.183 36 E HN 2.300 nan 8.360 nan 0.000 0.403 37 G N 0.986 109.803 108.800 0.028 0.000 2.725 37 G HA2 -0.288 3.681 3.960 0.015 0.000 0.220 37 G HA3 -0.288 3.681 3.960 0.015 0.000 0.220 37 G C -0.659 174.291 174.900 0.082 0.000 1.357 37 G CA -0.431 44.707 45.100 0.063 0.000 0.866 37 G HN 0.376 nan 8.290 nan 0.000 0.548 38 F N 2.184 122.112 119.950 -0.036 0.000 2.533 38 F HA 0.424 4.959 4.527 0.014 0.000 0.378 38 F C 1.420 177.185 175.800 -0.058 0.000 1.070 38 F CA 0.047 58.017 58.000 -0.050 0.000 1.172 38 F CB 0.306 39.273 39.000 -0.055 0.000 1.085 38 F HN 0.374 nan 8.300 nan 0.000 0.552 39 K N 4.948 125.050 120.400 -0.496 0.000 2.382 39 K HA 0.184 4.513 4.320 0.015 0.000 0.286 39 K C 0.114 176.475 176.600 -0.399 0.000 1.062 39 K CA 0.215 56.293 56.287 -0.349 0.000 1.000 39 K CB 0.433 32.807 32.500 -0.210 0.000 0.954 39 K HN 0.696 nan 8.250 nan 0.000 0.470 40 T N 2.423 116.814 114.554 -0.272 0.000 2.739 40 T HA 0.608 4.967 4.350 0.015 0.000 0.303 40 T C -1.728 172.609 174.700 -0.606 0.000 1.389 40 T CA -0.770 61.112 62.100 -0.363 0.000 1.001 40 T CB 0.828 69.683 68.868 -0.021 0.000 1.436 40 T HN 0.364 nan 8.240 nan 0.000 0.500 41 L N 1.326 121.918 121.223 -1.051 0.000 2.376 41 L HA 0.703 5.052 4.340 0.015 0.000 0.258 41 L C -0.705 175.988 176.870 -0.296 0.000 1.013 41 L CA -1.033 53.378 54.840 -0.716 0.000 0.822 41 L CB 2.483 44.001 42.059 -0.901 0.000 1.388 41 L HN 0.694 nan 8.230 nan 0.000 0.413 42 E N 0.028 120.153 120.200 -0.126 0.000 2.277 42 E HA 0.307 4.666 4.350 0.015 0.000 0.266 42 E C -1.310 175.309 176.600 0.033 0.000 0.901 42 E CA -0.907 55.498 56.400 0.009 0.000 0.782 42 E CB 2.384 32.088 29.700 0.008 0.000 1.228 42 E HN 0.569 nan 8.360 nan 0.000 0.424 43 E N 0.438 120.691 120.200 0.089 0.000 2.373 43 E HA 0.312 4.671 4.350 0.015 0.000 0.267 43 E C 0.659 177.295 176.600 0.060 0.000 1.032 43 E CA 0.192 56.651 56.400 0.100 0.000 0.889 43 E CB 0.680 30.468 29.700 0.146 0.000 0.984 43 E HN 0.701 nan 8.360 nan 0.000 0.425 44 G N 2.254 111.087 108.800 0.054 0.000 2.383 44 G HA2 -0.367 3.602 3.960 0.015 0.000 0.229 44 G HA3 -0.367 3.602 3.960 0.015 0.000 0.229 44 G C 0.249 175.162 174.900 0.022 0.000 1.089 44 G CA 0.198 45.322 45.100 0.039 0.000 0.640 44 G HN 0.641 nan 8.290 nan 0.000 0.510 45 Q N 1.423 121.227 119.800 0.007 0.000 2.485 45 Q HA 0.349 4.698 4.340 0.015 0.000 0.348 45 Q C 0.663 176.661 176.000 -0.003 0.000 1.097 45 Q CA 0.415 56.212 55.803 -0.010 0.000 1.079 45 Q CB 0.404 29.117 28.738 -0.042 0.000 1.108 45 Q HN 1.024 nan 8.270 nan 0.000 0.400 46 A N 3.052 125.875 122.820 0.005 0.000 2.309 46 A HA 0.581 4.910 4.320 0.015 0.000 0.298 46 A C -0.356 177.242 177.584 0.023 0.000 1.165 46 A CA -0.585 51.466 52.037 0.023 0.000 0.821 46 A CB 0.632 19.648 19.000 0.026 0.000 1.102 46 A HN 0.551 nan 8.150 nan 0.000 0.500 47 V N 0.190 120.140 119.914 0.060 0.000 3.074 47 V HA 0.946 5.075 4.120 0.015 0.000 0.314 47 V C -0.129 176.076 176.094 0.185 0.000 1.117 47 V CA -0.330 62.024 62.300 0.090 0.000 1.014 47 V CB 1.613 33.468 31.823 0.054 0.000 1.057 47 V HN 1.246 nan 8.190 nan 0.000 0.438 48 S N 1.556 117.359 115.700 0.172 0.000 2.536 48 S HA 0.997 5.476 4.470 0.015 0.000 0.298 48 S C -0.811 173.921 174.600 0.221 0.000 1.083 48 S CA -0.559 57.712 58.200 0.119 0.000 0.995 48 S CB 1.683 64.889 63.200 0.009 0.000 1.058 48 S HN 1.948 nan 8.310 nan 0.000 0.488 49 F N -1.290 118.643 119.950 -0.028 0.000 2.926 49 F HA 0.838 5.372 4.527 0.012 0.000 0.321 49 F C -1.234 174.553 175.800 -0.023 0.000 1.168 49 F CA -1.217 56.764 58.000 -0.032 0.000 0.890 49 F CB 0.583 39.558 39.000 -0.041 0.000 1.357 49 F HN 0.546 nan 8.300 nan 0.000 0.468 50 E N 0.424 120.681 120.200 0.094 0.000 2.378 50 E HA 0.689 5.048 4.350 0.015 0.000 0.265 50 E C -1.532 175.191 176.600 0.205 0.000 0.932 50 E CA -0.960 55.443 56.400 0.006 0.000 0.795 50 E CB 3.104 32.798 29.700 -0.009 0.000 1.296 50 E HN 0.547 nan 8.360 nan 0.000 0.438 51 I N 1.559 122.206 120.570 0.128 0.000 2.362 51 I HA 0.288 4.467 4.170 0.015 0.000 0.289 51 I C -0.983 175.181 176.117 0.078 0.000 0.994 51 I CA -0.825 60.566 61.300 0.150 0.000 1.158 51 I CB 1.320 39.411 38.000 0.152 0.000 1.315 51 I HN 0.114 nan 8.210 nan 0.000 0.451 52 V N 5.740 125.694 119.914 0.067 0.000 2.483 52 V HA 0.406 4.535 4.120 0.015 0.000 0.295 52 V C -0.154 175.960 176.094 0.034 0.000 1.035 52 V CA -0.629 61.694 62.300 0.038 0.000 0.896 52 V CB 1.716 33.555 31.823 0.027 0.000 0.986 52 V HN 0.752 nan 8.190 nan 0.000 0.447 53 E N 2.768 122.981 120.200 0.022 0.000 2.218 53 E HA 0.670 5.029 4.350 0.015 0.000 0.263 53 E C -0.015 176.587 176.600 0.003 0.000 0.879 53 E CA -0.339 56.070 56.400 0.015 0.000 0.762 53 E CB 1.794 31.505 29.700 0.018 0.000 1.166 53 E HN 0.776 nan 8.360 nan 0.000 0.415 54 G N 2.548 111.345 108.800 -0.005 0.000 3.175 54 G HA2 0.076 4.045 3.960 0.015 0.000 0.153 54 G HA3 0.076 4.045 3.960 0.015 0.000 0.153 54 G C 0.340 175.230 174.900 -0.017 0.000 1.216 54 G CA -0.212 44.880 45.100 -0.012 0.000 0.943 54 G HN 0.656 nan 8.290 nan 0.000 0.611 55 N N -0.940 117.746 118.700 -0.023 0.000 2.383 55 N HA 0.052 4.801 4.740 0.015 0.000 0.192 55 N C 1.239 176.727 175.510 -0.037 0.000 1.141 55 N CA 0.061 53.096 53.050 -0.026 0.000 0.851 55 N CB 0.525 38.997 38.487 -0.024 0.000 0.976 55 N HN 0.423 nan 8.380 nan 0.000 0.465 56 R N -0.201 120.272 120.500 -0.045 0.000 2.508 56 R HA 0.324 4.673 4.340 0.015 0.000 0.300 56 R C 0.094 176.356 176.300 -0.064 0.000 0.970 56 R CA 0.423 56.483 56.100 -0.066 0.000 1.102 56 R CB 0.078 30.326 30.300 -0.088 0.000 1.246 56 R HN 0.241 nan 8.270 nan 0.000 0.539 57 G N 1.164 109.942 108.800 -0.037 0.000 2.710 57 G HA2 -0.196 3.773 3.960 0.015 0.000 0.668 57 G HA3 -0.196 3.773 3.960 0.015 0.000 0.668 57 G C -2.749 172.149 174.900 -0.003 0.000 1.320 57 G CA -0.687 44.401 45.100 -0.020 0.000 0.860 57 G HN 0.102 nan 8.290 nan 0.000 0.538 58 P HA 0.371 nan 4.420 nan 0.000 0.272 58 P C -0.317 177.021 177.300 0.063 0.000 1.230 58 P CA 0.275 63.402 63.100 0.045 0.000 0.788 58 P CB 1.418 33.156 31.700 0.063 0.000 0.949 59 Q N -0.516 119.329 119.800 0.075 0.000 2.594 59 Q HA 0.524 4.873 4.340 0.015 0.000 0.278 59 Q C -1.490 174.535 176.000 0.042 0.000 0.961 59 Q CA -0.779 55.079 55.803 0.092 0.000 0.844 59 Q CB 2.239 31.046 28.738 0.115 0.000 1.475 59 Q HN 0.570 nan 8.270 nan 0.000 0.389 60 A N 0.892 123.686 122.820 -0.044 0.000 2.386 60 A HA 0.800 5.129 4.320 0.015 0.000 0.248 60 A C -0.683 176.906 177.584 0.008 0.000 1.082 60 A CA 0.565 52.583 52.037 -0.032 0.000 0.789 60 A CB 0.599 19.454 19.000 -0.241 0.000 1.025 60 A HN 0.657 nan 8.150 nan 0.000 0.490 61 A N 1.184 124.053 122.820 0.081 0.000 2.475 61 A HA 0.674 5.003 4.320 0.015 0.000 0.301 61 A C 0.223 177.850 177.584 0.071 0.000 1.059 61 A CA -0.069 51.998 52.037 0.049 0.000 0.710 61 A CB 0.492 19.519 19.000 0.045 0.000 1.288 61 A HN 1.524 nan 8.150 nan 0.000 0.408 62 N N 0.217 118.935 118.700 0.030 0.000 2.758 62 N HA -0.134 4.615 4.740 0.015 0.000 0.248 62 N C -0.607 174.932 175.510 0.047 0.000 1.076 62 N CA 0.246 53.312 53.050 0.028 0.000 0.696 62 N CB -0.743 37.759 38.487 0.025 0.000 0.979 62 N HN 0.522 nan 8.380 nan 0.000 0.550 63 V N 2.137 122.069 119.914 0.029 0.000 2.421 63 V HA 0.109 4.238 4.120 0.015 0.000 0.271 63 V C 1.033 177.127 176.094 0.000 0.000 1.031 63 V CA 0.609 62.928 62.300 0.031 0.000 1.032 63 V CB 0.699 32.489 31.823 -0.055 0.000 1.009 63 V HN 0.346 nan 8.190 nan 0.000 0.477 64 T N 4.163 118.730 114.554 0.022 0.000 2.829 64 T HA 0.716 5.075 4.350 0.015 0.000 0.282 64 T C -0.433 174.264 174.700 -0.005 0.000 0.990 64 T CA -0.695 61.404 62.100 -0.002 0.000 1.028 64 T CB 1.293 70.162 68.868 0.001 0.000 0.951 64 T HN 0.314 nan 8.240 nan 0.000 0.460 65 I N 2.603 123.157 120.570 -0.027 0.000 2.396 65 I HA 0.635 4.815 4.170 0.015 0.000 0.292 65 I C 0.206 176.313 176.117 -0.016 0.000 0.999 65 I CA -0.268 61.014 61.300 -0.031 0.000 1.310 65 I CB 0.752 38.719 38.000 -0.056 0.000 1.404 65 I HN 0.656 nan 8.210 nan 0.000 0.496 66 E N 4.060 124.255 120.200 -0.008 0.000 3.772 66 E HA 0.506 4.865 4.350 0.015 0.000 0.374 66 E C -1.658 174.945 176.600 0.004 0.000 1.206 66 E CA -0.070 56.327 56.400 -0.004 0.000 1.554 66 E CB 0.751 30.448 29.700 -0.006 0.000 1.011 66 E HN 0.922 nan 8.360 nan 0.000 0.437 67 A N 0.000 122.822 122.820 0.004 0.000 2.254 67 A HA 0.000 4.329 4.320 0.015 0.000 0.244 67 A CA 0.000 52.041 52.037 0.007 0.000 0.836 67 A CB 0.000 19.008 19.000 0.013 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486