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 2b8k_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.422 55.300 0.204 0.000 0.988 1 M CB 0.000 32.722 32.600 0.203 0.000 1.302 2 I N 0.681 121.247 120.570 -0.006 0.000 9.017 2 I HA -0.210 3.959 4.170 -0.003 0.000 0.126 2 I C -0.226 175.629 176.117 -0.436 0.000 1.835 2 I CA 0.649 61.868 61.300 -0.135 0.000 2.084 2 I CB -0.475 37.464 38.000 -0.103 0.000 3.884 2 I HN 0.327 nan 8.210 nan 0.000 0.183 3 V N 7.349 127.091 119.914 -0.287 0.000 2.843 3 V HA 0.124 4.242 4.120 -0.003 0.000 0.305 3 V C -1.827 174.075 176.094 -0.320 0.000 1.065 3 V CA -0.739 61.357 62.300 -0.340 0.000 1.116 3 V CB 0.852 32.551 31.823 -0.206 0.000 0.968 3 V HN 0.580 nan 8.190 nan 0.000 0.487 4 P HA 0.225 nan 4.420 nan 0.000 0.280 4 P C -0.530 176.640 177.300 -0.216 0.000 1.300 4 P CA -0.131 62.793 63.100 -0.293 0.000 0.785 4 P CB 0.600 32.048 31.700 -0.420 0.000 0.874 5 V N 5.900 125.724 119.914 -0.151 0.000 2.740 5 V HA 0.102 4.220 4.120 -0.003 0.000 0.303 5 V C 0.760 176.773 176.094 -0.134 0.000 1.054 5 V CA -0.178 62.059 62.300 -0.104 0.000 1.106 5 V CB -0.515 31.269 31.823 -0.065 0.000 0.957 5 V HN 0.703 nan 8.190 nan 0.000 0.486 6 R N 1.217 121.650 120.500 -0.112 0.000 1.138 6 R HA -0.180 4.159 4.340 -0.003 0.000 0.413 6 R C -0.187 175.980 176.300 -0.221 0.000 1.362 6 R CA 0.288 56.316 56.100 -0.120 0.000 1.394 6 R CB -1.240 29.018 30.300 -0.070 0.000 3.813 6 R HN 0.901 nan 8.270 nan 0.000 0.482 7 C N 4.572 123.763 119.300 -0.181 0.000 2.585 7 C HA 0.316 4.774 4.460 -0.003 0.000 0.406 7 C C 1.937 176.848 174.990 -0.132 0.000 1.312 7 C CA -0.587 58.290 59.018 -0.235 0.000 1.924 7 C CB -0.818 26.847 27.740 -0.125 0.000 2.578 7 C HN 0.594 nan 8.230 nan 0.000 0.580 8 F N 3.918 123.845 119.950 -0.039 0.000 2.014 8 F HA -0.204 4.321 4.527 -0.003 0.000 0.299 8 F C 2.706 178.480 175.800 -0.044 0.000 1.224 8 F CA 1.964 59.940 58.000 -0.041 0.000 1.200 8 F CB -1.081 37.894 39.000 -0.042 0.000 0.948 8 F HN 0.796 nan 8.300 nan 0.000 0.520 9 S N 0.744 116.561 115.700 0.196 0.000 2.489 9 S HA -0.442 4.027 4.470 -0.003 0.000 0.261 9 S C 2.155 176.768 174.600 0.022 0.000 1.059 9 S CA 1.537 59.773 58.200 0.059 0.000 1.372 9 S CB -1.712 61.487 63.200 -0.003 0.000 1.253 9 S HN 0.744 nan 8.310 nan 0.000 0.432 10 c N 2.148 120.743 118.600 -0.008 0.000 2.396 10 c HA 0.292 4.860 4.570 -0.003 0.000 0.281 10 c C 2.570 176.655 174.090 -0.008 0.000 1.208 10 c CA 1.572 57.891 56.329 -0.016 0.000 1.754 10 c CB -1.553 40.939 42.510 -0.030 0.000 2.044 10 c HN 1.435 nan 8.230 nan 0.000 0.449 11 G N 0.001 108.791 108.800 -0.015 0.000 2.624 11 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.190 11 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.190 11 G C 0.166 175.052 174.900 -0.024 0.000 1.008 11 G CA 0.223 45.315 45.100 -0.013 0.000 0.731 11 G HN 0.796 nan 8.290 nan 0.000 0.478 12 K N 1.805 122.189 120.400 -0.027 0.000 2.489 12 K HA 0.381 4.699 4.320 -0.003 0.000 0.278 12 K C 1.078 177.657 176.600 -0.035 0.000 1.000 12 K CA -0.046 56.226 56.287 -0.024 0.000 1.012 12 K CB 0.627 33.117 32.500 -0.017 0.000 0.903 12 K HN 0.107 nan 8.250 nan 0.000 0.485 13 V N 4.067 123.967 119.914 -0.023 0.000 2.928 13 V HA -0.082 4.036 4.120 -0.003 0.000 0.307 13 V C 0.975 177.054 176.094 -0.025 0.000 1.105 13 V CA 0.322 62.608 62.300 -0.024 0.000 1.223 13 V CB 1.024 32.842 31.823 -0.008 0.000 0.930 13 V HN 0.723 nan 8.190 nan 0.000 0.499 14 V N 2.153 122.048 119.914 -0.031 0.000 3.777 14 V HA 0.169 4.288 4.120 -0.003 0.000 0.285 14 V C 1.684 177.779 176.094 0.002 0.000 1.668 14 V CA 0.534 62.822 62.300 -0.021 0.000 1.178 14 V CB 0.275 32.062 31.823 -0.061 0.000 0.962 14 V HN 0.951 nan 8.190 nan 0.000 0.411 15 G N 1.280 110.076 108.800 -0.006 0.000 2.534 15 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.217 15 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.217 15 G C 0.999 175.941 174.900 0.070 0.000 1.128 15 G CA 1.284 46.391 45.100 0.010 0.000 0.784 15 G HN 0.678 nan 8.290 nan 0.000 0.542 16 D N 1.214 121.658 120.400 0.074 0.000 2.197 16 D HA -0.018 4.620 4.640 -0.003 0.000 0.212 16 D C 1.746 178.131 176.300 0.142 0.000 0.963 16 D CA 0.488 54.547 54.000 0.097 0.000 0.864 16 D CB -0.636 40.202 40.800 0.063 0.000 1.009 16 D HN 0.096 nan 8.370 nan 0.000 0.479 17 K N 0.237 120.714 120.400 0.128 0.000 2.678 17 K HA -0.071 4.248 4.320 -0.003 0.000 0.194 17 K C 1.192 177.942 176.600 0.251 0.000 1.031 17 K CA 0.267 56.643 56.287 0.148 0.000 0.961 17 K CB -0.564 32.001 32.500 0.108 0.000 0.793 17 K HN 0.435 nan 8.250 nan 0.000 0.492 18 W N 1.326 122.659 121.300 0.055 0.000 2.424 18 W HA -0.218 4.441 4.660 -0.002 0.000 0.323 18 W C 1.230 177.823 176.519 0.123 0.000 1.175 18 W CA 1.233 58.626 57.345 0.079 0.000 1.312 18 W CB -0.010 29.494 29.460 0.073 0.000 1.186 18 W HN 0.134 nan 8.180 nan 0.000 0.463 19 E N 0.662 120.910 120.200 0.080 0.000 2.097 19 E HA -0.239 4.109 4.350 -0.003 0.000 0.196 19 E C 2.145 178.683 176.600 -0.104 0.000 1.000 19 E CA 2.053 58.391 56.400 -0.104 0.000 0.804 19 E CB -0.664 29.054 29.700 0.030 0.000 0.740 19 E HN 0.154 nan 8.360 nan 0.000 0.454 20 S N 0.755 116.453 115.700 -0.003 0.000 2.359 20 S HA -0.255 4.213 4.470 -0.003 0.000 0.223 20 S C 1.835 176.421 174.600 -0.023 0.000 1.039 20 S CA 1.754 59.954 58.200 -0.000 0.000 1.042 20 S CB -0.592 62.637 63.200 0.047 0.000 0.915 20 S HN 0.414 nan 8.310 nan 0.000 0.439 21 Y N 1.991 122.207 120.300 -0.141 0.000 2.114 21 Y HA -0.120 4.428 4.550 -0.002 0.000 0.284 21 Y C 2.225 177.947 175.900 -0.297 0.000 1.143 21 Y CA 1.325 59.319 58.100 -0.177 0.000 1.135 21 Y CB -0.683 37.693 38.460 -0.139 0.000 0.980 21 Y HN 0.150 nan 8.280 nan 0.000 0.499 22 L N 1.490 122.469 121.223 -0.407 0.000 2.137 22 L HA -0.285 4.053 4.340 -0.003 0.000 0.213 22 L C 1.873 178.489 176.870 -0.424 0.000 1.085 22 L CA 2.013 56.495 54.840 -0.597 0.000 0.760 22 L CB -1.153 40.444 42.059 -0.771 0.000 0.893 22 L HN 0.328 nan 8.230 nan 0.000 0.434 23 N N -0.592 117.927 118.700 -0.301 0.000 2.171 23 N HA -0.063 4.675 4.740 -0.003 0.000 0.184 23 N C 1.638 177.018 175.510 -0.216 0.000 1.021 23 N CA 1.023 53.948 53.050 -0.209 0.000 0.854 23 N CB -0.240 38.167 38.487 -0.134 0.000 0.994 23 N HN 0.351 nan 8.380 nan 0.000 0.426 24 L N 0.601 121.677 121.223 -0.245 0.000 2.651 24 L HA -0.094 4.244 4.340 -0.003 0.000 0.236 24 L C 1.470 178.175 176.870 -0.274 0.000 1.173 24 L CA 0.489 55.195 54.840 -0.224 0.000 0.843 24 L CB -0.341 41.594 42.059 -0.207 0.000 0.964 24 L HN 0.232 nan 8.230 nan 0.000 0.454 25 L N -1.642 119.387 121.223 -0.323 0.000 2.453 25 L HA -0.020 4.318 4.340 -0.003 0.000 0.190 25 L C 2.419 179.177 176.870 -0.187 0.000 1.093 25 L CA 0.442 55.109 54.840 -0.288 0.000 0.834 25 L CB -0.298 41.534 42.059 -0.378 0.000 1.090 25 L HN 0.194 nan 8.230 nan 0.000 0.489 26 Q N 0.470 120.166 119.800 -0.174 0.000 1.994 26 Q HA -0.152 4.186 4.340 -0.003 0.000 0.198 26 Q C 1.764 177.705 176.000 -0.098 0.000 0.976 26 Q CA 1.442 57.172 55.803 -0.120 0.000 0.828 26 Q CB 0.289 28.962 28.738 -0.109 0.000 0.894 26 Q HN 0.415 nan 8.270 nan 0.000 0.432 27 E N 0.678 120.818 120.200 -0.100 0.000 2.002 27 E HA -0.135 4.214 4.350 -0.003 0.000 0.196 27 E C 1.355 177.910 176.600 -0.075 0.000 0.974 27 E CA 1.107 57.460 56.400 -0.078 0.000 0.853 27 E CB -0.204 29.453 29.700 -0.072 0.000 0.808 27 E HN 0.351 nan 8.360 nan 0.000 0.492 28 D N 1.429 121.781 120.400 -0.080 0.000 2.429 28 D HA -0.061 4.577 4.640 -0.003 0.000 0.237 28 D C -0.653 175.603 176.300 -0.074 0.000 1.045 28 D CA 0.486 54.444 54.000 -0.070 0.000 0.974 28 D CB -0.533 40.225 40.800 -0.070 0.000 0.871 28 D HN 0.182 nan 8.370 nan 0.000 0.525 29 E N -0.045 120.105 120.200 -0.083 0.000 1.259 29 E HA -0.222 4.127 4.350 -0.003 0.000 0.290 29 E C -0.361 176.194 176.600 -0.075 0.000 1.244 29 E CA 0.223 56.575 56.400 -0.080 0.000 1.031 29 E CB -0.432 29.231 29.700 -0.060 0.000 0.765 29 E HN 0.440 nan 8.360 nan 0.000 0.317 30 L N 1.665 122.831 121.223 -0.094 0.000 2.194 30 L HA 0.451 4.789 4.340 -0.003 0.000 0.248 30 L C -0.185 176.638 176.870 -0.079 0.000 1.071 30 L CA -1.176 53.617 54.840 -0.079 0.000 0.901 30 L CB 1.381 43.391 42.059 -0.083 0.000 1.497 30 L HN 0.317 nan 8.230 nan 0.000 0.442 31 D N -0.756 119.612 120.400 -0.052 0.000 2.217 31 D HA 0.219 4.857 4.640 -0.003 0.000 0.243 31 D C 0.231 176.523 176.300 -0.014 0.000 1.054 31 D CA -0.477 53.503 54.000 -0.033 0.000 0.838 31 D CB 2.028 42.819 40.800 -0.015 0.000 1.162 31 D HN 0.416 nan 8.370 nan 0.000 0.472 32 E N 2.305 122.508 120.200 0.006 0.000 2.194 32 E HA -0.262 4.087 4.350 -0.003 0.000 0.246 32 E C 2.150 178.810 176.600 0.101 0.000 0.974 32 E CA 2.557 59.011 56.400 0.089 0.000 0.949 32 E CB -1.061 28.714 29.700 0.125 0.000 0.896 32 E HN 0.767 nan 8.360 nan 0.000 0.550 33 G N -0.781 108.068 108.800 0.081 0.000 2.817 33 G HA2 -0.422 3.536 3.960 -0.003 0.000 0.226 33 G HA3 -0.422 3.536 3.960 -0.003 0.000 0.226 33 G C 1.657 176.590 174.900 0.056 0.000 1.115 33 G CA 2.292 47.430 45.100 0.064 0.000 0.750 33 G HN 0.374 nan 8.290 nan 0.000 0.637 34 T N 1.155 115.733 114.554 0.040 0.000 2.814 34 T HA 0.262 4.610 4.350 -0.003 0.000 0.254 34 T C 2.846 177.571 174.700 0.041 0.000 1.037 34 T CA 1.521 63.639 62.100 0.029 0.000 1.143 34 T CB -0.562 68.312 68.868 0.009 0.000 0.866 34 T HN 0.509 nan 8.240 nan 0.000 0.431 35 A N 2.102 124.945 122.820 0.039 0.000 1.909 35 A HA -0.178 4.140 4.320 -0.003 0.000 0.221 35 A C 2.283 179.940 177.584 0.121 0.000 1.223 35 A CA 1.753 53.819 52.037 0.048 0.000 0.658 35 A CB -1.253 17.742 19.000 -0.008 0.000 0.831 35 A HN 0.478 nan 8.150 nan 0.000 0.462 36 L N -0.793 120.531 121.223 0.168 0.000 1.956 36 L HA -0.241 4.098 4.340 -0.003 0.000 0.216 36 L C 2.852 179.773 176.870 0.085 0.000 1.073 36 L CA 1.930 56.854 54.840 0.140 0.000 0.762 36 L CB -1.050 41.075 42.059 0.110 0.000 0.889 36 L HN 0.390 nan 8.230 nan 0.000 0.433 37 S N -0.716 115.023 115.700 0.065 0.000 2.413 37 S HA -0.287 4.182 4.470 -0.003 0.000 0.237 37 S C 2.034 176.658 174.600 0.041 0.000 1.044 37 S CA 1.816 60.044 58.200 0.046 0.000 1.024 37 S CB -0.414 62.807 63.200 0.035 0.000 0.829 37 S HN 0.330 nan 8.310 nan 0.000 0.475 38 R N 0.567 121.093 120.500 0.043 0.000 2.119 38 R HA 0.128 4.466 4.340 -0.003 0.000 0.222 38 R C 1.810 178.133 176.300 0.040 0.000 1.088 38 R CA 0.766 56.886 56.100 0.033 0.000 0.984 38 R CB -0.182 30.132 30.300 0.023 0.000 0.884 38 R HN 0.338 nan 8.270 nan 0.000 0.447 39 L N -0.608 120.651 121.223 0.059 0.000 2.465 39 L HA 0.152 4.490 4.340 -0.003 0.000 0.224 39 L C 1.355 178.253 176.870 0.047 0.000 1.145 39 L CA 0.916 55.793 54.840 0.062 0.000 0.834 39 L CB 0.282 42.399 42.059 0.096 0.000 0.944 39 L HN 0.614 nan 8.230 nan 0.000 0.451 40 G N -0.490 108.336 108.800 0.042 0.000 2.195 40 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.224 40 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.224 40 G C 0.289 175.210 174.900 0.034 0.000 0.990 40 G CA -0.378 44.742 45.100 0.034 0.000 0.639 40 G HN 0.157 nan 8.290 nan 0.000 0.514 41 L N 1.409 122.655 121.223 0.039 0.000 2.433 41 L HA 0.331 4.669 4.340 -0.003 0.000 0.284 41 L C 1.635 178.533 176.870 0.048 0.000 1.120 41 L CA 0.615 55.477 54.840 0.037 0.000 0.879 41 L CB 0.776 42.854 42.059 0.031 0.000 1.232 41 L HN 0.452 nan 8.230 nan 0.000 0.454 42 K N 5.019 125.449 120.400 0.050 0.000 2.214 42 K HA 0.099 4.417 4.320 -0.003 0.000 0.201 42 K C 0.657 177.310 176.600 0.090 0.000 1.049 42 K CA -0.206 56.116 56.287 0.059 0.000 0.978 42 K CB 0.360 32.888 32.500 0.048 0.000 0.842 42 K HN 0.573 nan 8.250 nan 0.000 0.474 43 R N 1.348 121.916 120.500 0.113 0.000 2.312 43 R HA 0.121 4.459 4.340 -0.003 0.000 0.311 43 R C 0.792 177.252 176.300 0.267 0.000 1.004 43 R CA -0.590 55.640 56.100 0.216 0.000 0.902 43 R CB 0.037 30.435 30.300 0.164 0.000 1.073 43 R HN 0.317 nan 8.270 nan 0.000 0.457 44 Y N 0.695 121.005 120.300 0.017 0.000 2.173 44 Y HA -0.387 4.162 4.550 -0.002 0.000 0.282 44 Y C 2.112 178.025 175.900 0.021 0.000 1.192 44 Y CA 0.977 59.088 58.100 0.019 0.000 1.176 44 Y CB -1.205 37.268 38.460 0.022 0.000 0.969 44 Y HN 0.715 nan 8.280 nan 0.000 0.519 45 C N 1.522 120.721 119.300 -0.168 0.000 2.396 45 C HA -0.253 4.205 4.460 -0.003 0.000 0.281 45 C C 2.511 177.472 174.990 -0.049 0.000 1.208 45 C CA 0.657 59.569 59.018 -0.176 0.000 1.754 45 C CB -1.713 25.895 27.740 -0.220 0.000 2.044 45 C HN 0.752 nan 8.230 nan 0.000 0.449 46 c N 0.596 119.176 118.600 -0.033 0.000 2.546 46 c HA 0.251 4.819 4.570 -0.003 0.000 0.275 46 c C 2.592 176.675 174.090 -0.011 0.000 1.393 46 c CA 0.169 56.478 56.329 -0.032 0.000 1.703 46 c CB -2.283 40.210 42.510 -0.029 0.000 1.710 46 c HN 0.710 nan 8.230 nan 0.000 0.581 47 R N 1.764 122.281 120.500 0.027 0.000 2.062 47 R HA -0.008 4.330 4.340 -0.003 0.000 0.218 47 R C 2.526 178.844 176.300 0.030 0.000 1.161 47 R CA 0.822 56.949 56.100 0.044 0.000 0.994 47 R CB -0.137 30.225 30.300 0.104 0.000 0.888 47 R HN 0.497 nan 8.270 nan 0.000 0.442 48 R N 0.177 120.713 120.500 0.059 0.000 2.170 48 R HA -0.138 4.200 4.340 -0.003 0.000 0.242 48 R C 1.799 178.118 176.300 0.032 0.000 1.145 48 R CA 1.668 57.805 56.100 0.061 0.000 0.984 48 R CB -0.818 29.534 30.300 0.087 0.000 0.869 48 R HN 0.160 nan 8.270 nan 0.000 0.455 49 M N 0.519 120.114 119.600 -0.007 0.000 2.082 49 M HA -0.092 4.387 4.480 -0.003 0.000 0.258 49 M C 1.651 177.926 176.300 -0.040 0.000 1.069 49 M CA 1.671 56.933 55.300 -0.063 0.000 1.102 49 M CB -0.124 32.385 32.600 -0.151 0.000 1.336 49 M HN 0.231 nan 8.290 nan 0.000 0.404 50 I N -1.014 119.523 120.570 -0.055 0.000 2.206 50 I HA -0.158 4.010 4.170 -0.003 0.000 0.239 50 I C 2.202 178.276 176.117 -0.071 0.000 1.078 50 I CA 0.776 62.030 61.300 -0.077 0.000 1.367 50 I CB -1.800 36.059 38.000 -0.235 0.000 1.078 50 I HN 0.295 nan 8.210 nan 0.000 0.413 51 L N 0.818 121.989 121.223 -0.087 0.000 2.369 51 L HA -0.221 4.117 4.340 -0.003 0.000 0.220 51 L C 1.887 178.793 176.870 0.060 0.000 1.119 51 L CA 2.005 56.843 54.840 -0.003 0.000 0.780 51 L CB -0.965 41.115 42.059 0.036 0.000 0.906 51 L HN 0.257 nan 8.230 nan 0.000 0.442 52 T N -2.974 111.617 114.554 0.062 0.000 3.114 52 T HA 0.036 4.384 4.350 -0.003 0.000 0.240 52 T C 0.425 175.189 174.700 0.105 0.000 0.983 52 T CA 0.219 62.371 62.100 0.086 0.000 1.151 52 T CB -0.362 68.560 68.868 0.090 0.000 0.974 52 T HN 0.532 nan 8.240 nan 0.000 0.442 53 H N 2.449 121.514 119.070 -0.008 0.000 3.209 53 H HA 0.061 4.616 4.556 -0.002 0.000 0.297 53 H C -1.048 174.250 175.328 -0.050 0.000 0.936 53 H CA -0.058 55.950 56.048 -0.068 0.000 1.392 53 H CB 0.192 29.832 29.762 -0.204 0.000 1.349 53 H HN 0.013 nan 8.280 nan 0.000 0.568 54 V N 5.966 126.020 119.914 0.233 0.000 2.333 54 V HA -0.060 4.058 4.120 -0.003 0.000 0.274 54 V C 0.579 176.756 176.094 0.139 0.000 1.028 54 V CA -0.484 61.854 62.300 0.065 0.000 0.851 54 V CB 1.149 33.026 31.823 0.090 0.000 1.000 54 V HN 0.828 nan 8.190 nan 0.000 0.456 55 D N 4.128 124.456 120.400 -0.120 0.000 2.924 55 D HA 0.044 4.682 4.640 -0.003 0.000 0.239 55 D C 1.528 177.892 176.300 0.107 0.000 1.198 55 D CA 0.380 54.425 54.000 0.075 0.000 0.958 55 D CB -0.170 40.615 40.800 -0.025 0.000 1.169 55 D HN 0.580 nan 8.370 nan 0.000 0.438 56 L N 0.276 121.548 121.223 0.082 0.000 2.103 56 L HA -0.274 4.064 4.340 -0.003 0.000 0.215 56 L C 2.466 179.245 176.870 -0.152 0.000 1.080 56 L CA 0.993 55.749 54.840 -0.140 0.000 0.764 56 L CB -0.738 41.193 42.059 -0.214 0.000 0.890 56 L HN 0.419 nan 8.230 nan 0.000 0.435 57 I N 0.078 120.821 120.570 0.289 0.000 2.147 57 I HA -0.388 3.780 4.170 -0.003 0.000 0.245 57 I C 2.619 178.888 176.117 0.252 0.000 1.059 57 I CA 1.718 63.313 61.300 0.492 0.000 1.320 57 I CB -0.113 38.059 38.000 0.286 0.000 1.021 57 I HN 0.360 nan 8.210 nan 0.000 0.415 58 E N 1.101 121.377 120.200 0.126 0.000 2.118 58 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 58 E C 2.095 178.709 176.600 0.023 0.000 0.992 58 E CA 1.287 57.737 56.400 0.084 0.000 0.804 58 E CB -0.186 29.560 29.700 0.078 0.000 0.741 58 E HN 0.640 nan 8.360 nan 0.000 0.458 59 K N -0.215 120.139 120.400 -0.077 0.000 2.062 59 K HA -0.056 4.263 4.320 -0.003 0.000 0.205 59 K C 2.227 178.797 176.600 -0.051 0.000 1.051 59 K CA 0.590 56.786 56.287 -0.151 0.000 0.941 59 K CB -0.459 31.875 32.500 -0.276 0.000 0.719 59 K HN 0.103 nan 8.250 nan 0.000 0.440 60 F N 2.021 122.067 119.950 0.159 0.000 2.069 60 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 60 F C 2.430 178.381 175.800 0.251 0.000 1.113 60 F CA 0.928 59.083 58.000 0.258 0.000 1.214 60 F CB -1.121 37.965 39.000 0.143 0.000 0.978 60 F HN -0.123 nan 8.300 nan 0.000 0.474 61 L N -0.395 121.023 121.223 0.326 0.000 2.051 61 L HA -0.262 4.076 4.340 -0.003 0.000 0.214 61 L C 2.360 179.311 176.870 0.136 0.000 1.076 61 L CA 1.380 56.340 54.840 0.200 0.000 0.758 61 L CB -0.541 41.601 42.059 0.138 0.000 0.890 61 L HN 0.050 nan 8.230 nan 0.000 0.433 62 R N -1.314 119.215 120.500 0.047 0.000 2.366 62 R HA -0.113 4.225 4.340 -0.003 0.000 0.201 62 R C 0.971 177.174 176.300 -0.162 0.000 1.057 62 R CA 0.300 56.355 56.100 -0.075 0.000 1.086 62 R CB 0.021 30.227 30.300 -0.157 0.000 0.914 62 R HN 0.301 nan 8.270 nan 0.000 0.476 63 Y N -1.482 118.856 120.300 0.063 0.000 3.173 63 Y HA 0.068 4.616 4.550 -0.002 0.000 0.210 63 Y C 1.730 177.656 175.900 0.042 0.000 0.894 63 Y CA 0.658 58.790 58.100 0.055 0.000 0.986 63 Y CB -0.013 38.490 38.460 0.072 0.000 1.094 63 Y HN 0.006 nan 8.280 nan 0.000 0.463 64 N N -1.583 117.261 118.700 0.240 0.000 3.234 64 N HA 0.204 4.943 4.740 -0.003 0.000 0.237 64 N C -2.305 173.261 175.510 0.092 0.000 1.372 64 N CA -0.068 53.058 53.050 0.128 0.000 1.273 64 N CB -0.816 37.735 38.487 0.108 0.000 0.973 64 N HN 0.329 nan 8.380 nan 0.000 0.898 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.048 0.000 0.000 65 P CB 0.000 31.720 31.700 0.034 0.000 0.000