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 1wcm_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 55.423 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 0.691 121.257 120.570 -0.006 0.000 9.017 2 I HA -0.210 3.960 4.170 0.000 0.000 0.126 2 I C -0.223 175.633 176.117 -0.436 0.000 1.835 2 I CA 0.652 61.871 61.300 -0.136 0.000 2.084 2 I CB -0.474 37.464 38.000 -0.103 0.000 3.884 2 I HN 0.328 nan 8.210 nan 0.000 0.183 3 V N 7.352 127.094 119.914 -0.287 0.000 2.843 3 V HA 0.123 4.243 4.120 0.000 0.000 0.305 3 V C -1.827 174.075 176.094 -0.320 0.000 1.065 3 V CA -0.736 61.361 62.300 -0.339 0.000 1.116 3 V CB 0.847 32.546 31.823 -0.206 0.000 0.968 3 V HN 0.580 nan 8.190 nan 0.000 0.487 4 P HA 0.226 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 -0.132 62.792 63.100 -0.293 0.000 0.785 4 P CB 0.602 32.049 31.700 -0.421 0.000 0.874 5 V N 5.901 125.724 119.914 -0.151 0.000 2.740 5 V HA 0.102 4.222 4.120 0.000 0.000 0.303 5 V C 0.760 176.774 176.094 -0.134 0.000 1.054 5 V CA -0.177 62.060 62.300 -0.104 0.000 1.106 5 V CB -0.516 31.268 31.823 -0.065 0.000 0.957 5 V HN 0.703 nan 8.190 nan 0.000 0.486 6 R N 1.219 121.652 120.500 -0.112 0.000 1.138 6 R HA -0.180 4.161 4.340 0.000 0.000 0.413 6 R C -0.187 175.980 176.300 -0.222 0.000 1.362 6 R CA 0.289 56.316 56.100 -0.120 0.000 1.394 6 R CB -1.240 29.017 30.300 -0.071 0.000 3.813 6 R HN 0.901 nan 8.270 nan 0.000 0.482 7 C N 4.568 123.759 119.300 -0.181 0.000 2.585 7 C HA 0.316 4.776 4.460 0.000 0.000 0.406 7 C C 1.938 176.849 174.990 -0.132 0.000 1.312 7 C CA -0.587 58.290 59.018 -0.235 0.000 1.924 7 C CB -0.816 26.849 27.740 -0.125 0.000 2.578 7 C HN 0.594 nan 8.230 nan 0.000 0.580 8 F N 3.914 123.841 119.950 -0.039 0.000 2.014 8 F HA -0.205 4.322 4.527 0.000 0.000 0.299 8 F C 2.706 178.480 175.800 -0.044 0.000 1.224 8 F CA 1.966 59.941 58.000 -0.041 0.000 1.200 8 F CB -1.080 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 0.741 116.559 115.700 0.196 0.000 2.489 9 S HA -0.441 4.029 4.470 0.000 0.000 0.261 9 S C 2.155 176.769 174.600 0.023 0.000 1.059 9 S CA 1.537 59.773 58.200 0.060 0.000 1.372 9 S CB -1.711 61.488 63.200 -0.003 0.000 1.253 9 S HN 0.744 nan 8.310 nan 0.000 0.432 10 c N 2.146 120.742 118.600 -0.008 0.000 2.396 10 c HA 0.292 4.862 4.570 0.000 0.000 0.281 10 c C 2.569 176.655 174.090 -0.007 0.000 1.208 10 c CA 1.568 57.888 56.329 -0.016 0.000 1.754 10 c CB -1.551 40.941 42.510 -0.029 0.000 2.044 10 c HN 1.431 nan 8.230 nan 0.000 0.449 11 G N 0.002 108.793 108.800 -0.015 0.000 2.624 11 G HA2 -0.060 3.900 3.960 0.000 0.000 0.190 11 G HA3 -0.060 3.900 3.960 0.000 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 4.701 4.320 0.000 0.000 0.278 12 K C 1.078 177.657 176.600 -0.035 0.000 1.000 12 K CA -0.046 56.227 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 4.038 4.120 0.000 0.000 0.307 13 V C 0.974 177.053 176.094 -0.025 0.000 1.105 13 V CA 0.323 62.609 62.300 -0.024 0.000 1.223 13 V CB 1.022 32.840 31.823 -0.008 0.000 0.930 13 V HN 0.723 nan 8.190 nan 0.000 0.499 14 V N 2.162 122.057 119.914 -0.032 0.000 3.777 14 V HA 0.169 4.290 4.120 0.000 0.000 0.285 14 V C 1.682 177.777 176.094 0.002 0.000 1.668 14 V CA 0.534 62.821 62.300 -0.021 0.000 1.178 14 V CB 0.276 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 1.278 110.075 108.800 -0.006 0.000 2.534 15 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 15 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 15 G C 0.999 175.941 174.900 0.070 0.000 1.128 15 G CA 1.285 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 1.211 121.656 120.400 0.074 0.000 2.197 16 D HA -0.018 4.622 4.640 0.000 0.000 0.212 16 D C 1.746 178.131 176.300 0.142 0.000 0.963 16 D CA 0.487 54.545 54.000 0.097 0.000 0.864 16 D CB -0.637 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 0.239 120.716 120.400 0.128 0.000 2.678 17 K HA -0.071 4.249 4.320 0.000 0.000 0.194 17 K C 1.191 177.942 176.600 0.250 0.000 1.031 17 K CA 0.267 56.642 56.287 0.147 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 1.326 122.658 121.300 0.055 0.000 2.424 18 W HA -0.218 4.442 4.660 0.000 0.000 0.323 18 W C 1.231 177.823 176.519 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 0.661 120.909 120.200 0.080 0.000 2.097 19 E HA -0.239 4.111 4.350 0.000 0.000 0.196 19 E C 2.146 178.683 176.600 -0.104 0.000 1.000 19 E CA 2.049 58.386 56.400 -0.105 0.000 0.804 19 E CB -0.661 29.057 29.700 0.030 0.000 0.740 19 E HN 0.154 nan 8.360 nan 0.000 0.454 20 S N 0.759 116.457 115.700 -0.003 0.000 2.359 20 S HA -0.255 4.215 4.470 0.000 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 -0.594 62.635 63.200 0.047 0.000 0.915 20 S HN 0.414 nan 8.310 nan 0.000 0.439 21 Y N 1.995 122.210 120.300 -0.141 0.000 2.114 21 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 21 Y C 2.226 177.948 175.900 -0.297 0.000 1.143 21 Y CA 1.332 59.325 58.100 -0.178 0.000 1.135 21 Y CB -0.684 37.692 38.460 -0.140 0.000 0.980 21 Y HN 0.150 nan 8.280 nan 0.000 0.499 22 L N 1.489 122.467 121.223 -0.407 0.000 2.137 22 L HA -0.286 4.054 4.340 0.000 0.000 0.213 22 L C 1.876 178.492 176.870 -0.424 0.000 1.085 22 L CA 2.020 56.502 54.840 -0.597 0.000 0.760 22 L CB -1.154 40.442 42.059 -0.771 0.000 0.893 22 L HN 0.328 nan 8.230 nan 0.000 0.434 23 N N -0.591 117.928 118.700 -0.302 0.000 2.171 23 N HA -0.064 4.676 4.740 0.000 0.000 0.184 23 N C 1.639 177.019 175.510 -0.217 0.000 1.021 23 N CA 1.026 53.951 53.050 -0.209 0.000 0.854 23 N CB -0.241 38.165 38.487 -0.135 0.000 0.994 23 N HN 0.351 nan 8.380 nan 0.000 0.426 24 L N 0.600 121.676 121.223 -0.245 0.000 2.651 24 L HA -0.094 4.246 4.340 0.000 0.000 0.236 24 L C 1.470 178.176 176.870 -0.274 0.000 1.173 24 L CA 0.488 55.194 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 -1.641 119.388 121.223 -0.323 0.000 2.453 25 L HA -0.020 4.320 4.340 0.000 0.000 0.190 25 L C 2.419 179.177 176.870 -0.187 0.000 1.093 25 L CA 0.443 55.110 54.840 -0.288 0.000 0.834 25 L CB -0.299 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 0.467 120.163 119.800 -0.174 0.000 1.994 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 26 Q C 1.766 177.707 176.000 -0.098 0.000 0.976 26 Q CA 1.443 57.174 55.803 -0.120 0.000 0.828 26 Q CB 0.290 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 0.674 120.814 120.200 -0.100 0.000 2.002 27 E HA -0.134 4.216 4.350 0.000 0.000 0.196 27 E C 1.356 177.911 176.600 -0.075 0.000 0.974 27 E CA 1.104 57.458 56.400 -0.078 0.000 0.853 27 E CB -0.203 29.454 29.700 -0.072 0.000 0.808 27 E HN 0.350 nan 8.360 nan 0.000 0.492 28 D N 1.430 121.782 120.400 -0.080 0.000 2.429 28 D HA -0.061 4.579 4.640 0.000 0.000 0.237 28 D C -0.652 175.603 176.300 -0.074 0.000 1.045 28 D CA 0.486 54.444 54.000 -0.070 0.000 0.974 28 D CB -0.532 40.226 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 4.129 4.350 0.000 0.000 0.290 29 E C -0.361 176.194 176.600 -0.075 0.000 1.244 29 E CA 0.223 56.574 56.400 -0.080 0.000 1.031 29 E CB -0.434 29.230 29.700 -0.060 0.000 0.765 29 E HN 0.440 nan 8.360 nan 0.000 0.317 30 L N 1.662 122.829 121.223 -0.094 0.000 2.194 30 L HA 0.451 4.791 4.340 0.000 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 1.382 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 -0.757 119.612 120.400 -0.052 0.000 2.217 31 D HA 0.219 4.859 4.640 0.000 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 2.303 122.506 120.200 0.006 0.000 2.194 32 E HA -0.262 4.088 4.350 0.000 0.000 0.246 32 E C 2.150 178.810 176.600 0.101 0.000 0.974 32 E CA 2.558 59.011 56.400 0.089 0.000 0.949 32 E CB -1.062 28.713 29.700 0.125 0.000 0.896 32 E HN 0.767 nan 8.360 nan 0.000 0.550 33 G N -0.779 108.069 108.800 0.081 0.000 2.817 33 G HA2 -0.422 3.538 3.960 0.000 0.000 0.226 33 G HA3 -0.422 3.538 3.960 0.000 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 1.157 115.735 114.554 0.041 0.000 2.814 34 T HA 0.261 4.611 4.350 0.000 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 -0.561 68.312 68.868 0.009 0.000 0.866 34 T HN 0.508 nan 8.240 nan 0.000 0.431 35 A N 2.097 124.941 122.820 0.039 0.000 1.909 35 A HA -0.177 4.143 4.320 0.000 0.000 0.221 35 A C 2.284 179.941 177.584 0.121 0.000 1.223 35 A CA 1.748 53.814 52.037 0.048 0.000 0.658 35 A CB -1.250 17.745 19.000 -0.008 0.000 0.831 35 A HN 0.478 nan 8.150 nan 0.000 0.462 36 L N -0.791 120.533 121.223 0.168 0.000 1.956 36 L HA -0.240 4.100 4.340 0.000 0.000 0.216 36 L C 2.853 179.773 176.870 0.085 0.000 1.073 36 L CA 1.928 56.852 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 -0.712 115.027 115.700 0.065 0.000 2.413 37 S HA -0.288 4.182 4.470 0.000 0.000 0.237 37 S C 2.034 176.658 174.600 0.041 0.000 1.044 37 S CA 1.823 60.050 58.200 0.046 0.000 1.024 37 S CB -0.415 62.805 63.200 0.035 0.000 0.829 37 S HN 0.330 nan 8.310 nan 0.000 0.475 38 R N 0.566 121.091 120.500 0.043 0.000 2.119 38 R HA 0.127 4.467 4.340 0.000 0.000 0.222 38 R C 1.813 178.136 176.300 0.040 0.000 1.088 38 R CA 0.769 56.889 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 -0.610 120.648 121.223 0.059 0.000 2.465 39 L HA 0.151 4.492 4.340 0.000 0.000 0.224 39 L C 1.355 178.253 176.870 0.047 0.000 1.145 39 L CA 0.916 55.794 54.840 0.062 0.000 0.834 39 L CB 0.284 42.401 42.059 0.096 0.000 0.944 39 L HN 0.614 nan 8.230 nan 0.000 0.451 40 G N -0.491 108.334 108.800 0.042 0.000 2.195 40 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 40 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 40 G C 0.290 175.210 174.900 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 1.411 122.657 121.223 0.039 0.000 2.433 41 L HA 0.330 4.670 4.340 0.000 0.000 0.284 41 L C 1.636 178.534 176.870 0.048 0.000 1.120 41 L CA 0.617 55.479 54.840 0.037 0.000 0.879 41 L CB 0.773 42.850 42.059 0.031 0.000 1.232 41 L HN 0.452 nan 8.230 nan 0.000 0.454 42 K N 5.020 125.450 120.400 0.050 0.000 2.214 42 K HA 0.099 4.419 4.320 0.000 0.000 0.201 42 K C 0.656 177.310 176.600 0.090 0.000 1.049 42 K CA -0.205 56.117 56.287 0.059 0.000 0.978 42 K CB 0.360 32.889 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 4.461 4.340 0.000 0.000 0.311 43 R C 0.792 177.252 176.300 0.267 0.000 1.004 43 R CA -0.591 55.639 56.100 0.216 0.000 0.902 43 R CB 0.037 30.436 30.300 0.164 0.000 1.073 43 R HN 0.316 nan 8.270 nan 0.000 0.457 44 Y N 0.694 121.004 120.300 0.017 0.000 2.173 44 Y HA -0.387 4.163 4.550 0.000 0.000 0.282 44 Y C 2.111 178.024 175.900 0.021 0.000 1.192 44 Y CA 0.977 59.089 58.100 0.019 0.000 1.176 44 Y CB -1.205 37.269 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 -0.167 0.000 2.396 45 C HA -0.253 4.207 4.460 0.000 0.000 0.281 45 C C 2.511 177.472 174.990 -0.049 0.000 1.208 45 C CA 0.655 59.568 59.018 -0.176 0.000 1.754 45 C CB -1.712 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 0.597 119.177 118.600 -0.033 0.000 2.546 46 c HA 0.251 4.821 4.570 0.000 0.000 0.275 46 c C 2.592 176.675 174.090 -0.010 0.000 1.393 46 c CA 0.171 56.481 56.329 -0.032 0.000 1.703 46 c CB -2.284 40.209 42.510 -0.028 0.000 1.710 46 c HN 0.710 nan 8.230 nan 0.000 0.581 47 R N 1.761 122.277 120.500 0.027 0.000 2.062 47 R HA -0.008 4.332 4.340 0.000 0.000 0.218 47 R C 2.526 178.844 176.300 0.030 0.000 1.161 47 R CA 0.817 56.944 56.100 0.044 0.000 0.994 47 R CB -0.136 30.226 30.300 0.104 0.000 0.888 47 R HN 0.497 nan 8.270 nan 0.000 0.442 48 R N 0.176 120.712 120.500 0.060 0.000 2.170 48 R HA -0.138 4.202 4.340 0.000 0.000 0.242 48 R C 1.799 178.118 176.300 0.032 0.000 1.145 48 R CA 1.669 57.805 56.100 0.061 0.000 0.984 48 R CB -0.818 29.535 30.300 0.087 0.000 0.869 48 R HN 0.159 nan 8.270 nan 0.000 0.455 49 M N 0.517 120.113 119.600 -0.007 0.000 2.082 49 M HA -0.092 4.388 4.480 0.000 0.000 0.258 49 M C 1.650 177.926 176.300 -0.040 0.000 1.069 49 M CA 1.671 56.934 55.300 -0.063 0.000 1.102 49 M CB -0.124 32.386 32.600 -0.151 0.000 1.336 49 M HN 0.231 nan 8.290 nan 0.000 0.404 50 I N -1.017 119.521 120.570 -0.055 0.000 2.206 50 I HA -0.157 4.013 4.170 0.000 0.000 0.239 50 I C 2.201 178.275 176.117 -0.071 0.000 1.078 50 I CA 0.775 62.028 61.300 -0.077 0.000 1.367 50 I CB -1.799 36.060 38.000 -0.236 0.000 1.078 50 I HN 0.295 nan 8.210 nan 0.000 0.413 51 L N 0.817 121.988 121.223 -0.087 0.000 2.369 51 L HA -0.221 4.119 4.340 0.000 0.000 0.220 51 L C 1.885 178.791 176.870 0.060 0.000 1.119 51 L CA 2.004 56.842 54.840 -0.002 0.000 0.780 51 L CB -0.965 41.116 42.059 0.036 0.000 0.906 51 L HN 0.256 nan 8.230 nan 0.000 0.442 52 T N -2.979 111.612 114.554 0.062 0.000 3.114 52 T HA 0.037 4.387 4.350 0.000 0.000 0.240 52 T C 0.423 175.186 174.700 0.105 0.000 0.983 52 T CA 0.217 62.369 62.100 0.086 0.000 1.151 52 T CB -0.360 68.562 68.868 0.090 0.000 0.974 52 T HN 0.531 nan 8.240 nan 0.000 0.442 53 H N 2.451 121.516 119.070 -0.008 0.000 3.209 53 H HA 0.061 4.617 4.556 0.000 0.000 0.297 53 H C -1.048 174.250 175.328 -0.050 0.000 0.936 53 H CA -0.056 55.952 56.048 -0.068 0.000 1.392 53 H CB 0.193 29.832 29.762 -0.205 0.000 1.349 53 H HN 0.013 nan 8.280 nan 0.000 0.568 54 V N 5.967 126.021 119.914 0.233 0.000 2.333 54 V HA -0.060 4.060 4.120 0.000 0.000 0.274 54 V C 0.577 176.755 176.094 0.139 0.000 1.028 54 V CA -0.485 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 4.130 124.458 120.400 -0.121 0.000 2.924 55 D HA 0.044 4.685 4.640 0.000 0.000 0.239 55 D C 1.528 177.891 176.300 0.107 0.000 1.198 55 D CA 0.379 54.424 54.000 0.075 0.000 0.958 55 D CB -0.169 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 0.278 121.551 121.223 0.082 0.000 2.103 56 L HA -0.275 4.065 4.340 0.000 0.000 0.215 56 L C 2.466 179.245 176.870 -0.152 0.000 1.080 56 L CA 0.997 55.753 54.840 -0.140 0.000 0.764 56 L CB -0.739 41.193 42.059 -0.213 0.000 0.890 56 L HN 0.419 nan 8.230 nan 0.000 0.435 57 I N 0.076 120.820 120.570 0.289 0.000 2.147 57 I HA -0.388 3.782 4.170 0.000 0.000 0.245 57 I C 2.619 178.888 176.117 0.252 0.000 1.059 57 I CA 1.719 63.314 61.300 0.492 0.000 1.320 57 I CB -0.114 38.058 38.000 0.286 0.000 1.021 57 I HN 0.360 nan 8.210 nan 0.000 0.415 58 E N 1.102 121.377 120.200 0.125 0.000 2.118 58 E HA -0.235 4.115 4.350 0.000 0.000 0.195 58 E C 2.095 178.708 176.600 0.023 0.000 0.992 58 E CA 1.288 57.738 56.400 0.083 0.000 0.804 58 E CB -0.187 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 -0.212 120.141 120.400 -0.077 0.000 2.062 59 K HA -0.056 4.264 4.320 0.000 0.000 0.205 59 K C 2.227 178.796 176.600 -0.052 0.000 1.051 59 K CA 0.592 56.788 56.287 -0.152 0.000 0.941 59 K CB -0.461 31.873 32.500 -0.276 0.000 0.719 59 K HN 0.103 nan 8.250 nan 0.000 0.440 60 F N 2.023 122.068 119.950 0.159 0.000 2.069 60 F HA -0.136 4.391 4.527 0.000 0.000 0.298 60 F C 2.431 178.382 175.800 0.251 0.000 1.113 60 F CA 0.928 59.083 58.000 0.258 0.000 1.214 60 F CB -1.123 37.963 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 -0.263 4.078 4.340 0.000 0.000 0.214 61 L C 2.361 179.312 176.870 0.136 0.000 1.076 61 L CA 1.383 56.343 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 -1.314 119.214 120.500 0.047 0.000 2.366 62 R HA -0.114 4.227 4.340 0.000 0.000 0.201 62 R C 0.973 177.176 176.300 -0.162 0.000 1.057 62 R CA 0.302 56.356 56.100 -0.075 0.000 1.086 62 R CB 0.021 30.226 30.300 -0.157 0.000 0.914 62 R HN 0.302 nan 8.270 nan 0.000 0.476 63 Y N -1.483 118.855 120.300 0.063 0.000 3.173 63 Y HA 0.068 4.618 4.550 0.000 0.000 0.210 63 Y C 1.731 177.656 175.900 0.042 0.000 0.894 63 Y CA 0.659 58.791 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 -1.587 117.257 118.700 0.240 0.000 3.234 64 N HA 0.204 4.944 4.740 0.000 0.000 0.237 64 N C -2.305 173.260 175.510 0.092 0.000 1.372 64 N CA -0.068 53.059 53.050 0.128 0.000 1.273 64 N CB -0.816 37.736 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