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 2nvz_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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 I N 0.747 121.380 120.570 0.106 0.000 8.102 2 I HA -0.183 3.985 4.170 -0.003 0.000 0.126 2 I C -0.153 175.811 176.117 -0.254 0.000 1.850 2 I CA 0.152 61.430 61.300 -0.036 0.000 2.038 2 I CB -0.038 37.939 38.000 -0.038 0.000 3.769 2 I HN 0.164 nan 8.210 nan 0.000 0.169 3 V N 8.158 127.725 119.914 -0.579 0.000 2.726 3 V HA -0.037 4.081 4.120 -0.003 0.000 0.304 3 V C -1.562 174.263 176.094 -0.447 0.000 1.115 3 V CA -0.401 61.353 62.300 -0.909 0.000 1.264 3 V CB -0.346 31.021 31.823 -0.760 0.000 0.867 3 V HN 0.496 nan 8.190 nan 0.000 0.498 4 P HA 0.249 nan 4.420 nan 0.000 0.275 4 P C -0.458 176.742 177.300 -0.166 0.000 1.228 4 P CA -0.402 62.571 63.100 -0.213 0.000 0.786 4 P CB 0.540 32.116 31.700 -0.206 0.000 0.927 5 V N 4.929 124.790 119.914 -0.089 0.000 2.540 5 V HA 0.044 4.162 4.120 -0.003 0.000 0.297 5 V C 0.985 177.036 176.094 -0.072 0.000 1.024 5 V CA 0.245 62.507 62.300 -0.063 0.000 1.105 5 V CB -1.314 30.492 31.823 -0.029 0.000 0.938 5 V HN 0.676 nan 8.190 nan 0.000 0.482 6 R N 1.485 121.934 120.500 -0.086 0.000 3.724 6 R HA -0.202 4.136 4.340 -0.003 0.000 0.538 6 R C -0.189 175.999 176.300 -0.187 0.000 0.241 6 R CA 0.746 56.788 56.100 -0.096 0.000 1.673 6 R CB -0.851 29.421 30.300 -0.046 0.000 1.001 6 R HN 0.903 nan 8.270 nan 0.000 0.567 7 C N 0.561 119.745 119.300 -0.193 0.000 2.446 7 C HA 0.560 5.019 4.460 -0.003 0.000 0.329 7 C C 1.664 176.527 174.990 -0.211 0.000 1.166 7 C CA -0.789 58.015 59.018 -0.356 0.000 1.341 7 C CB -0.128 27.441 27.740 -0.285 0.000 1.970 7 C HN 0.667 nan 8.230 nan 0.000 0.452 8 F N 3.405 123.326 119.950 -0.048 0.000 2.106 8 F HA -0.246 4.280 4.527 -0.003 0.000 0.299 8 F C 2.444 178.219 175.800 -0.041 0.000 1.082 8 F CA 1.775 59.751 58.000 -0.041 0.000 1.244 8 F CB -0.593 38.387 39.000 -0.034 0.000 0.997 8 F HN 0.732 nan 8.300 nan 0.000 0.486 9 S N 0.644 116.395 115.700 0.084 0.000 2.331 9 S HA -0.203 4.266 4.470 -0.003 0.000 0.208 9 S C 2.192 176.781 174.600 -0.019 0.000 1.032 9 S CA 0.846 59.059 58.200 0.021 0.000 0.991 9 S CB -1.222 61.961 63.200 -0.029 0.000 0.980 9 S HN 0.610 nan 8.310 nan 0.000 0.433 10 c N 1.284 119.847 118.600 -0.061 0.000 3.206 10 c HA 0.551 5.120 4.570 -0.003 0.000 0.294 10 c C 2.466 176.535 174.090 -0.034 0.000 1.244 10 c CA 0.699 56.993 56.329 -0.059 0.000 1.787 10 c CB -1.665 40.797 42.510 -0.080 0.000 2.096 10 c HN 0.945 nan 8.230 nan 0.000 0.449 11 G N -0.015 108.759 108.800 -0.044 0.000 2.672 11 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.197 11 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.197 11 G C 0.116 174.992 174.900 -0.041 0.000 0.995 11 G CA 0.150 45.233 45.100 -0.027 0.000 0.754 11 G HN 0.790 nan 8.290 nan 0.000 0.505 12 K N 1.849 122.219 120.400 -0.051 0.000 2.561 12 K HA 0.288 4.606 4.320 -0.003 0.000 0.280 12 K C 1.339 177.906 176.600 -0.055 0.000 0.975 12 K CA 0.399 56.658 56.287 -0.048 0.000 1.024 12 K CB 0.564 33.033 32.500 -0.052 0.000 0.883 12 K HN 0.733 nan 8.250 nan 0.000 0.496 13 V N 3.275 123.165 119.914 -0.040 0.000 2.557 13 V HA -0.010 4.109 4.120 -0.003 0.000 0.301 13 V C 0.881 176.945 176.094 -0.050 0.000 1.026 13 V CA 0.285 62.561 62.300 -0.040 0.000 1.137 13 V CB 0.627 32.436 31.823 -0.023 0.000 0.917 13 V HN 0.695 nan 8.190 nan 0.000 0.484 14 V N 1.506 121.378 119.914 -0.070 0.000 3.572 14 V HA 0.403 4.522 4.120 -0.003 0.000 0.260 14 V C 2.077 178.140 176.094 -0.051 0.000 1.324 14 V CA 1.125 63.378 62.300 -0.077 0.000 1.068 14 V CB -0.308 31.431 31.823 -0.139 0.000 0.837 14 V HN 0.947 nan 8.190 nan 0.000 0.450 15 G N 2.407 111.175 108.800 -0.054 0.000 2.503 15 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.221 15 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.221 15 G C 1.103 176.025 174.900 0.037 0.000 1.131 15 G CA 1.512 46.594 45.100 -0.029 0.000 0.756 15 G HN 0.769 nan 8.290 nan 0.000 0.572 16 D N 0.132 120.551 120.400 0.032 0.000 2.363 16 D HA 0.012 4.650 4.640 -0.003 0.000 0.220 16 D C 1.822 178.166 176.300 0.074 0.000 0.994 16 D CA 0.606 54.636 54.000 0.050 0.000 0.890 16 D CB -0.159 40.658 40.800 0.028 0.000 0.906 16 D HN 0.355 nan 8.370 nan 0.000 0.530 17 K N -0.908 119.545 120.400 0.089 0.000 2.355 17 K HA 0.097 4.415 4.320 -0.003 0.000 0.198 17 K C 1.403 178.115 176.600 0.186 0.000 1.039 17 K CA -0.434 55.913 56.287 0.101 0.000 1.075 17 K CB 0.196 32.729 32.500 0.054 0.000 0.870 17 K HN 0.158 nan 8.250 nan 0.000 0.540 18 W N 2.567 123.873 121.300 0.011 0.000 2.381 18 W HA -0.175 4.484 4.660 -0.002 0.000 0.301 18 W C 1.167 177.770 176.519 0.139 0.000 1.205 18 W CA 1.265 58.654 57.345 0.073 0.000 1.285 18 W CB 0.340 29.826 29.460 0.044 0.000 1.133 18 W HN 0.047 nan 8.180 nan 0.000 0.521 19 E N 0.386 120.657 120.200 0.118 0.000 2.023 19 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 19 E C 2.129 178.695 176.600 -0.056 0.000 1.003 19 E CA 1.850 58.248 56.400 -0.005 0.000 0.809 19 E CB -0.922 28.813 29.700 0.059 0.000 0.755 19 E HN 0.137 nan 8.360 nan 0.000 0.449 20 S N 0.352 116.056 115.700 0.007 0.000 2.447 20 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 20 S C 1.603 176.204 174.600 0.002 0.000 1.006 20 S CA 0.553 58.754 58.200 0.002 0.000 0.957 20 S CB -0.300 62.919 63.200 0.030 0.000 0.773 20 S HN 0.278 nan 8.310 nan 0.000 0.507 21 Y N 2.297 122.498 120.300 -0.165 0.000 2.034 21 Y HA -0.179 4.369 4.550 -0.003 0.000 0.269 21 Y C 1.958 177.684 175.900 -0.289 0.000 1.125 21 Y CA 1.277 59.247 58.100 -0.217 0.000 1.097 21 Y CB -0.978 37.321 38.460 -0.268 0.000 0.978 21 Y HN 0.084 nan 8.280 nan 0.000 0.480 22 L N 0.760 121.708 121.223 -0.458 0.000 2.034 22 L HA -0.350 3.988 4.340 -0.003 0.000 0.217 22 L C 2.139 178.838 176.870 -0.284 0.000 1.077 22 L CA 2.342 56.917 54.840 -0.442 0.000 0.769 22 L CB -1.173 40.643 42.059 -0.405 0.000 0.890 22 L HN 0.287 nan 8.230 nan 0.000 0.435 23 N N -1.081 117.499 118.700 -0.201 0.000 2.120 23 N HA -0.152 4.587 4.740 -0.003 0.000 0.188 23 N C 1.818 177.252 175.510 -0.126 0.000 1.024 23 N CA 1.135 54.106 53.050 -0.131 0.000 0.852 23 N CB -0.233 38.204 38.487 -0.084 0.000 1.003 23 N HN 0.246 nan 8.380 nan 0.000 0.424 24 L N -0.215 120.925 121.223 -0.138 0.000 2.109 24 L HA -0.002 4.336 4.340 -0.003 0.000 0.207 24 L C 2.019 178.789 176.870 -0.166 0.000 1.086 24 L CA 0.569 55.337 54.840 -0.119 0.000 0.760 24 L CB -0.186 41.828 42.059 -0.075 0.000 0.910 24 L HN 0.204 nan 8.230 nan 0.000 0.437 25 L N -0.890 120.165 121.223 -0.280 0.000 2.156 25 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 25 L C 2.429 179.181 176.870 -0.196 0.000 1.095 25 L CA 1.396 56.058 54.840 -0.298 0.000 0.770 25 L CB -0.059 41.698 42.059 -0.503 0.000 0.914 25 L HN 0.415 nan 8.230 nan 0.000 0.439 26 Q N -1.245 118.449 119.800 -0.177 0.000 2.477 26 Q HA -0.095 4.243 4.340 -0.003 0.000 0.252 26 Q C 1.967 177.912 176.000 -0.092 0.000 0.869 26 Q CA 0.025 55.752 55.803 -0.126 0.000 0.969 26 Q CB 0.508 29.169 28.738 -0.128 0.000 1.144 26 Q HN 0.297 nan 8.270 nan 0.000 0.577 27 E N 0.882 121.027 120.200 -0.091 0.000 2.047 27 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 27 E C 0.205 176.772 176.600 -0.054 0.000 0.987 27 E CA 1.782 58.143 56.400 -0.066 0.000 0.799 27 E CB 0.255 29.917 29.700 -0.063 0.000 0.752 27 E HN 0.477 nan 8.360 nan 0.000 0.449 28 D N -0.771 119.595 120.400 -0.057 0.000 2.469 28 D HA 0.101 4.739 4.640 -0.003 0.000 0.215 28 D C -0.877 175.395 176.300 -0.046 0.000 1.154 28 D CA -0.212 53.761 54.000 -0.045 0.000 0.832 28 D CB -0.016 40.761 40.800 -0.037 0.000 1.008 28 D HN 0.091 nan 8.370 nan 0.000 0.506 29 E N -0.198 119.967 120.200 -0.059 0.000 6.456 29 E HA -0.123 4.225 4.350 -0.003 0.000 0.224 29 E C -0.971 175.598 176.600 -0.052 0.000 1.370 29 E CA 0.415 56.780 56.400 -0.058 0.000 1.397 29 E CB -0.842 28.831 29.700 -0.044 0.000 0.962 29 E HN 0.390 nan 8.360 nan 0.000 0.301 30 L N 1.594 122.778 121.223 -0.064 0.000 2.397 30 L HA 0.501 4.839 4.340 -0.003 0.000 0.251 30 L C -0.368 176.471 176.870 -0.052 0.000 1.064 30 L CA -1.287 53.523 54.840 -0.049 0.000 0.859 30 L CB 1.493 43.526 42.059 -0.042 0.000 1.468 30 L HN 0.489 nan 8.230 nan 0.000 0.411 31 D N -0.669 119.714 120.400 -0.029 0.000 2.294 31 D HA 0.137 4.775 4.640 -0.003 0.000 0.250 31 D C 0.308 176.608 176.300 -0.001 0.000 1.058 31 D CA -0.437 53.553 54.000 -0.017 0.000 0.950 31 D CB 1.587 42.386 40.800 -0.003 0.000 1.158 31 D HN 0.412 nan 8.370 nan 0.000 0.453 32 E N 1.106 121.318 120.200 0.021 0.000 2.085 32 E HA -0.075 4.273 4.350 -0.003 0.000 0.194 32 E C 2.109 178.766 176.600 0.096 0.000 0.994 32 E CA 1.772 58.219 56.400 0.078 0.000 0.801 32 E CB -0.596 29.176 29.700 0.120 0.000 0.743 32 E HN 0.751 nan 8.360 nan 0.000 0.453 33 G N 0.046 108.885 108.800 0.065 0.000 2.476 33 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.218 33 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.218 33 G C 1.621 176.555 174.900 0.056 0.000 1.164 33 G CA 1.629 46.764 45.100 0.058 0.000 0.768 33 G HN 0.318 nan 8.290 nan 0.000 0.560 34 T N 1.368 115.947 114.554 0.042 0.000 2.951 34 T HA 0.213 4.561 4.350 -0.003 0.000 0.268 34 T C 2.724 177.454 174.700 0.050 0.000 1.073 34 T CA 1.162 63.283 62.100 0.035 0.000 1.134 34 T CB -0.187 68.691 68.868 0.017 0.000 0.884 34 T HN 0.398 nan 8.240 nan 0.000 0.479 35 A N 2.361 125.224 122.820 0.071 0.000 1.845 35 A HA -0.017 4.301 4.320 -0.003 0.000 0.215 35 A C 2.142 179.822 177.584 0.161 0.000 1.195 35 A CA 1.152 53.258 52.037 0.115 0.000 0.616 35 A CB -0.807 18.285 19.000 0.154 0.000 0.832 35 A HN 0.332 nan 8.150 nan 0.000 0.443 36 L N 0.148 121.471 121.223 0.167 0.000 2.131 36 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 36 L C 2.669 179.582 176.870 0.073 0.000 1.092 36 L CA 1.957 56.866 54.840 0.114 0.000 0.759 36 L CB -1.832 40.281 42.059 0.090 0.000 0.903 36 L HN 0.342 nan 8.230 nan 0.000 0.435 37 S N -0.820 114.919 115.700 0.065 0.000 2.371 37 S HA -0.130 4.339 4.470 -0.003 0.000 0.224 37 S C 2.131 176.754 174.600 0.039 0.000 1.029 37 S CA 0.889 59.117 58.200 0.046 0.000 0.978 37 S CB -0.007 63.217 63.200 0.040 0.000 0.833 37 S HN 0.348 nan 8.310 nan 0.000 0.466 38 R N 0.594 121.119 120.500 0.042 0.000 2.148 38 R HA 0.121 4.459 4.340 -0.003 0.000 0.223 38 R C 1.783 178.106 176.300 0.037 0.000 1.088 38 R CA 0.668 56.788 56.100 0.033 0.000 0.985 38 R CB -0.193 30.124 30.300 0.028 0.000 0.880 38 R HN 0.348 nan 8.270 nan 0.000 0.451 39 L N -0.818 120.436 121.223 0.053 0.000 2.465 39 L HA 0.048 4.386 4.340 -0.003 0.000 0.224 39 L C 1.409 178.297 176.870 0.030 0.000 1.145 39 L CA 0.975 55.845 54.840 0.050 0.000 0.834 39 L CB 0.087 42.191 42.059 0.074 0.000 0.944 39 L HN 0.583 nan 8.230 nan 0.000 0.451 40 G N -0.249 108.567 108.800 0.027 0.000 2.179 40 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.220 40 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.220 40 G C 0.198 175.105 174.900 0.011 0.000 0.990 40 G CA -0.391 44.719 45.100 0.016 0.000 0.646 40 G HN 0.179 nan 8.290 nan 0.000 0.517 41 L N 1.466 122.697 121.223 0.014 0.000 2.407 41 L HA 0.376 4.714 4.340 -0.003 0.000 0.282 41 L C 1.676 178.558 176.870 0.020 0.000 1.110 41 L CA 0.319 55.162 54.840 0.005 0.000 0.863 41 L CB 0.636 42.693 42.059 -0.002 0.000 1.207 41 L HN 0.452 nan 8.230 nan 0.000 0.454 42 K N 3.206 123.614 120.400 0.014 0.000 2.287 42 K HA 0.116 4.434 4.320 -0.003 0.000 0.199 42 K C 0.425 177.052 176.600 0.044 0.000 1.061 42 K CA -0.355 55.951 56.287 0.031 0.000 0.976 42 K CB 0.178 32.692 32.500 0.023 0.000 0.898 42 K HN 0.469 nan 8.250 nan 0.000 0.492 43 R N 1.599 122.095 120.500 -0.006 0.000 2.298 43 R HA 0.090 4.428 4.340 -0.003 0.000 0.310 43 R C 0.348 176.600 176.300 -0.080 0.000 1.068 43 R CA -0.556 55.497 56.100 -0.079 0.000 0.957 43 R CB -0.148 30.058 30.300 -0.157 0.000 1.003 43 R HN 0.254 nan 8.270 nan 0.000 0.454 44 Y N 1.498 121.796 120.300 -0.004 0.000 2.352 44 Y HA -0.129 4.420 4.550 -0.003 0.000 0.292 44 Y C 2.209 178.102 175.900 -0.012 0.000 1.136 44 Y CA 0.254 58.351 58.100 -0.004 0.000 1.227 44 Y CB -0.944 37.518 38.460 0.004 0.000 0.991 44 Y HN 0.771 nan 8.280 nan 0.000 0.545 45 C N 0.251 119.304 119.300 -0.412 0.000 2.391 45 C HA -0.257 4.201 4.460 -0.003 0.000 0.276 45 C C 2.255 177.169 174.990 -0.127 0.000 1.217 45 C CA 0.925 59.806 59.018 -0.229 0.000 1.766 45 C CB -1.704 25.859 27.740 -0.295 0.000 2.046 45 C HN 0.730 nan 8.230 nan 0.000 0.475 46 c N -0.424 118.099 118.600 -0.128 0.000 2.611 46 c HA 0.238 4.806 4.570 -0.003 0.000 0.282 46 c C 2.861 176.906 174.090 -0.075 0.000 1.321 46 c CA 0.095 56.356 56.329 -0.113 0.000 1.747 46 c CB -1.230 41.216 42.510 -0.106 0.000 2.124 46 c HN 0.607 nan 8.230 nan 0.000 0.531 47 R N 1.992 122.478 120.500 -0.023 0.000 2.127 47 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 47 R C 2.334 178.636 176.300 0.003 0.000 1.134 47 R CA 1.840 57.947 56.100 0.011 0.000 0.975 47 R CB -0.218 30.127 30.300 0.075 0.000 0.865 47 R HN 0.651 nan 8.270 nan 0.000 0.447 48 R N -0.381 120.126 120.500 0.011 0.000 2.193 48 R HA -0.009 4.329 4.340 -0.003 0.000 0.213 48 R C 1.671 177.946 176.300 -0.041 0.000 1.055 48 R CA 1.093 57.201 56.100 0.013 0.000 0.995 48 R CB -0.375 29.955 30.300 0.049 0.000 0.893 48 R HN 0.014 nan 8.270 nan 0.000 0.459 49 M N 0.215 119.748 119.600 -0.111 0.000 2.686 49 M HA 0.156 4.634 4.480 -0.003 0.000 0.246 49 M C 0.598 176.796 176.300 -0.171 0.000 1.096 49 M CA 0.889 56.072 55.300 -0.194 0.000 1.076 49 M CB 0.245 32.660 32.600 -0.308 0.000 1.504 49 M HN 0.277 nan 8.290 nan 0.000 0.524 50 I N -2.436 118.059 120.570 -0.125 0.000 3.570 50 I HA 0.036 4.204 4.170 -0.003 0.000 0.270 50 I C 1.840 177.924 176.117 -0.055 0.000 1.162 50 I CA 0.466 61.676 61.300 -0.151 0.000 1.413 50 I CB -1.247 36.564 38.000 -0.314 0.000 1.437 50 I HN 0.168 nan 8.210 nan 0.000 0.457 51 L N 1.239 122.448 121.223 -0.024 0.000 2.042 51 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 51 L C 2.191 179.140 176.870 0.133 0.000 1.076 51 L CA 1.930 56.838 54.840 0.113 0.000 0.749 51 L CB -0.368 41.755 42.059 0.107 0.000 0.893 51 L HN 0.240 nan 8.230 nan 0.000 0.432 52 T N -2.536 112.069 114.554 0.084 0.000 3.081 52 T HA -0.057 4.291 4.350 -0.003 0.000 0.255 52 T C 0.776 175.521 174.700 0.076 0.000 1.113 52 T CA -0.068 62.078 62.100 0.076 0.000 1.082 52 T CB -0.556 68.347 68.868 0.058 0.000 0.939 52 T HN 0.378 nan 8.240 nan 0.000 0.506 53 H N 1.308 120.358 119.070 -0.033 0.000 2.652 53 H HA 0.392 4.946 4.556 -0.003 0.000 0.349 53 H C -1.172 174.111 175.328 -0.074 0.000 1.099 53 H CA -0.015 55.962 56.048 -0.119 0.000 1.417 53 H CB 0.689 30.270 29.762 -0.302 0.000 1.457 53 H HN -0.042 nan 8.280 nan 0.000 0.568 54 V N 4.986 124.388 119.914 -0.854 0.000 2.487 54 V HA 0.014 4.133 4.120 -0.003 0.000 0.298 54 V C -0.203 175.335 176.094 -0.928 0.000 1.028 54 V CA -0.847 61.065 62.300 -0.646 0.000 0.860 54 V CB 1.638 33.328 31.823 -0.221 0.000 0.991 54 V HN 0.764 nan 8.190 nan 0.000 0.427 55 D N 3.690 123.774 120.400 -0.526 0.000 2.563 55 D HA 0.334 4.972 4.640 -0.003 0.000 0.222 55 D C 1.116 177.431 176.300 0.026 0.000 1.145 55 D CA 0.080 53.970 54.000 -0.183 0.000 1.001 55 D CB 0.635 41.483 40.800 0.081 0.000 1.049 55 D HN 0.470 nan 8.370 nan 0.000 0.515 56 L N 1.878 123.143 121.223 0.069 0.000 2.201 56 L HA -0.091 4.247 4.340 -0.003 0.000 0.212 56 L C 2.169 179.261 176.870 0.370 0.000 1.105 56 L CA 0.169 55.110 54.840 0.168 0.000 0.775 56 L CB -0.299 41.911 42.059 0.251 0.000 0.913 56 L HN 0.361 nan 8.230 nan 0.000 0.440 57 I N 0.570 121.385 120.570 0.409 0.000 2.236 57 I HA -0.331 3.837 4.170 -0.003 0.000 0.249 57 I C 2.505 178.818 176.117 0.326 0.000 1.102 57 I CA 1.603 63.156 61.300 0.421 0.000 1.365 57 I CB -0.300 37.814 38.000 0.190 0.000 1.051 57 I HN 0.262 nan 8.210 nan 0.000 0.420 58 E N 0.610 120.941 120.200 0.219 0.000 2.086 58 E HA -0.316 4.032 4.350 -0.003 0.000 0.205 58 E C 2.171 178.851 176.600 0.133 0.000 1.027 58 E CA 2.002 58.499 56.400 0.161 0.000 0.830 58 E CB -0.407 29.374 29.700 0.135 0.000 0.751 58 E HN 0.594 nan 8.360 nan 0.000 0.456 59 K N -0.716 119.733 120.400 0.083 0.000 2.400 59 K HA 0.055 4.374 4.320 -0.003 0.000 0.194 59 K C 1.822 178.470 176.600 0.080 0.000 1.033 59 K CA 0.037 56.333 56.287 0.014 0.000 1.021 59 K CB 0.036 32.487 32.500 -0.081 0.000 0.808 59 K HN 0.003 nan 8.250 nan 0.000 0.505 60 F N 0.863 120.928 119.950 0.193 0.000 2.367 60 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 60 F C 1.650 177.602 175.800 0.254 0.000 1.094 60 F CA 0.830 58.945 58.000 0.192 0.000 1.409 60 F CB -0.124 38.910 39.000 0.056 0.000 1.064 60 F HN -0.083 nan 8.300 nan 0.000 0.528 61 L N -0.788 120.643 121.223 0.345 0.000 2.291 61 L HA -0.087 4.251 4.340 -0.003 0.000 0.214 61 L C 2.223 179.202 176.870 0.183 0.000 1.120 61 L CA 0.619 55.599 54.840 0.232 0.000 0.799 61 L CB -0.472 41.687 42.059 0.166 0.000 0.925 61 L HN -0.039 nan 8.230 nan 0.000 0.446 62 R N -0.498 120.089 120.500 0.145 0.000 2.328 62 R HA -0.072 4.266 4.340 -0.003 0.000 0.207 62 R C -0.269 175.964 176.300 -0.112 0.000 1.056 62 R CA 0.444 56.531 56.100 -0.022 0.000 1.016 62 R CB -0.232 29.989 30.300 -0.131 0.000 0.872 62 R HN 0.133 nan 8.270 nan 0.000 0.471 63 Y N -0.165 120.163 120.300 0.046 0.000 2.316 63 Y HA 0.085 4.634 4.550 -0.002 0.000 0.331 63 Y C 1.338 177.263 175.900 0.042 0.000 1.083 63 Y CA -0.511 57.615 58.100 0.045 0.000 1.206 63 Y CB 0.941 39.440 38.460 0.065 0.000 1.195 63 Y HN -0.029 nan 8.280 nan 0.000 0.497 64 N N 2.711 121.500 118.700 0.149 0.000 2.043 64 N HA -0.099 4.639 4.740 -0.003 0.000 0.193 64 N C -1.184 174.387 175.510 0.103 0.000 1.037 64 N CA 0.855 53.962 53.050 0.096 0.000 0.851 64 N CB -1.073 37.452 38.487 0.063 0.000 1.027 64 N HN 0.610 nan 8.380 nan 0.000 0.422 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.150 63.100 0.083 0.000 0.000 65 P CB 0.000 31.746 31.700 0.077 0.000 0.000