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 2c5c_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.685 174.700 -0.024 0.000 0.000 1 T CA 0.000 62.089 62.100 -0.018 0.000 0.000 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.000 2 P HA 0.344 nan 4.420 nan 0.000 0.271 2 P C -0.608 176.664 177.300 -0.046 0.000 1.216 2 P CA -0.245 62.836 63.100 -0.031 0.000 0.776 2 P CB 0.497 32.181 31.700 -0.027 0.000 0.881 3 D N 0.669 121.040 120.400 -0.049 0.000 2.478 3 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 3 D C 0.915 177.172 176.300 -0.071 0.000 1.154 3 D CA 0.019 53.979 54.000 -0.066 0.000 0.874 3 D CB 0.535 41.300 40.800 -0.059 0.000 1.198 3 D HN 0.393 nan 8.370 nan 0.000 0.455 4 c N 1.514 120.057 118.600 -0.096 0.000 2.726 4 c HA 0.387 4.957 4.570 -0.000 0.000 0.380 4 c C -0.212 173.815 174.090 -0.105 0.000 1.691 4 c CA 0.492 56.760 56.329 -0.102 0.000 2.388 4 c CB 0.070 42.501 42.510 -0.132 0.000 2.227 4 c HN 0.518 nan 8.230 nan 0.000 0.647 5 V N -0.130 119.702 119.914 -0.136 0.000 3.049 5 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 5 V C -0.892 175.119 176.094 -0.138 0.000 1.148 5 V CA -0.086 62.137 62.300 -0.128 0.000 0.990 5 V CB 1.227 32.965 31.823 -0.141 0.000 1.039 5 V HN 0.351 nan 8.190 nan 0.000 0.430 6 T N 1.691 116.179 114.554 -0.110 0.000 2.881 6 T HA 0.940 5.290 4.350 -0.000 0.000 0.290 6 T C 0.029 174.676 174.700 -0.088 0.000 1.000 6 T CA 0.135 62.172 62.100 -0.105 0.000 0.978 6 T CB 1.305 70.125 68.868 -0.080 0.000 0.997 6 T HN 1.778 nan 8.240 nan 0.000 0.443 7 G N 1.990 110.736 108.800 -0.090 0.000 2.313 7 G HA2 0.377 4.337 3.960 -0.000 0.000 0.296 7 G HA3 0.377 4.337 3.960 -0.000 0.000 0.296 7 G C -1.768 173.094 174.900 -0.063 0.000 1.356 7 G CA -1.005 44.055 45.100 -0.068 0.000 0.833 7 G HN 0.603 nan 8.290 nan 0.000 0.552 8 K N -0.412 119.964 120.400 -0.041 0.000 2.138 8 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 8 K C -0.059 176.517 176.600 -0.041 0.000 1.015 8 K CA -0.563 55.709 56.287 -0.024 0.000 0.917 8 K CB 1.882 34.381 32.500 -0.003 0.000 1.021 8 K HN 0.194 nan 8.250 nan 0.000 0.485 9 V N 2.963 122.864 119.914 -0.021 0.000 2.370 9 V HA -0.033 4.087 4.120 -0.000 0.000 0.257 9 V C 1.731 177.808 176.094 -0.029 0.000 1.064 9 V CA 0.332 62.610 62.300 -0.037 0.000 0.975 9 V CB 0.133 31.969 31.823 0.021 0.000 1.067 9 V HN 0.827 nan 8.190 nan 0.000 0.485 10 E N 4.207 124.360 120.200 -0.079 0.000 2.058 10 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 10 E C 0.019 176.672 176.600 0.088 0.000 0.997 10 E CA 1.630 58.018 56.400 -0.020 0.000 0.801 10 E CB 0.260 29.926 29.700 -0.057 0.000 0.746 10 E HN 0.832 nan 8.360 nan 0.000 0.450 11 Y N -2.578 117.723 120.300 0.003 0.000 2.641 11 Y HA 0.415 4.965 4.550 -0.000 0.000 0.333 11 Y C -0.883 175.000 175.900 -0.028 0.000 1.174 11 Y CA -0.986 57.113 58.100 -0.002 0.000 1.057 11 Y CB 0.793 39.247 38.460 -0.010 0.000 1.322 11 Y HN -0.148 nan 8.280 nan 0.000 0.457 12 T N -0.355 114.309 114.554 0.183 0.000 2.924 12 T HA 0.716 5.066 4.350 -0.000 0.000 0.291 12 T C -1.277 173.392 174.700 -0.051 0.000 1.045 12 T CA -0.986 61.074 62.100 -0.066 0.000 1.015 12 T CB 2.337 71.119 68.868 -0.144 0.000 1.103 12 T HN 0.936 nan 8.240 nan 0.000 0.496 13 K N 1.100 121.301 120.400 -0.330 0.000 2.565 13 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 13 K C -1.852 174.586 176.600 -0.271 0.000 0.958 13 K CA -0.851 55.337 56.287 -0.165 0.000 0.806 13 K CB 1.721 34.211 32.500 -0.017 0.000 1.194 13 K HN 0.729 nan 8.250 nan 0.000 0.434 14 Y N 4.097 124.345 120.300 -0.087 0.000 2.465 14 Y HA 0.178 4.728 4.550 -0.000 0.000 0.331 14 Y C -0.182 175.741 175.900 0.037 0.000 1.102 14 Y CA 0.448 58.612 58.100 0.107 0.000 1.358 14 Y CB 0.581 39.142 38.460 0.169 0.000 1.213 14 Y HN 0.608 nan 8.280 nan 0.000 0.525 15 N N 3.636 122.236 118.700 -0.167 0.000 2.477 15 N HA 0.041 4.781 4.740 -0.000 0.000 0.284 15 N C 0.280 175.799 175.510 0.015 0.000 1.182 15 N CA -0.363 52.651 53.050 -0.060 0.000 0.949 15 N CB 1.204 39.619 38.487 -0.121 0.000 1.204 15 N HN 0.775 nan 8.380 nan 0.000 0.526 16 D N -0.411 120.008 120.400 0.032 0.000 2.264 16 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 16 D C 0.130 176.465 176.300 0.058 0.000 0.966 16 D CA 0.926 54.965 54.000 0.064 0.000 0.864 16 D CB 0.099 40.922 40.800 0.038 0.000 0.933 16 D HN 0.529 nan 8.370 nan 0.000 0.499 17 D N -0.849 119.559 120.400 0.014 0.000 2.460 17 D HA 0.001 4.641 4.640 -0.000 0.000 0.229 17 D C -0.140 176.196 176.300 0.059 0.000 1.170 17 D CA -0.119 53.906 54.000 0.040 0.000 0.827 17 D CB -0.315 40.493 40.800 0.012 0.000 0.973 17 D HN 0.068 nan 8.370 nan 0.000 0.496 18 D N 0.083 120.473 120.400 -0.018 0.000 2.983 18 D HA -0.182 4.458 4.640 -0.000 0.000 0.225 18 D C 0.173 176.353 176.300 -0.199 0.000 1.174 18 D CA 1.480 55.364 54.000 -0.192 0.000 0.831 18 D CB -1.987 38.862 40.800 0.083 0.000 1.104 18 D HN 0.594 nan 8.370 nan 0.000 0.421 19 T N -2.510 111.968 114.554 -0.127 0.000 2.824 19 T HA 0.542 4.892 4.350 -0.000 0.000 0.277 19 T C -0.084 174.565 174.700 -0.085 0.000 0.975 19 T CA -0.751 61.351 62.100 0.002 0.000 0.966 19 T CB 1.733 70.674 68.868 0.122 0.000 1.054 19 T HN 0.037 nan 8.240 nan 0.000 0.533 20 F N 0.451 120.344 119.950 -0.095 0.000 2.507 20 F HA 0.518 5.045 4.527 0.000 0.000 0.328 20 F C -0.096 175.766 175.800 0.103 0.000 1.136 20 F CA -0.535 57.429 58.000 -0.060 0.000 0.930 20 F CB 1.961 40.945 39.000 -0.026 0.000 1.166 20 F HN 0.732 nan 8.300 nan 0.000 0.436 21 T N 4.835 119.267 114.554 -0.203 0.000 2.929 21 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 21 T C -1.329 173.260 174.700 -0.184 0.000 1.014 21 T CA -0.537 61.539 62.100 -0.041 0.000 1.051 21 T CB 1.799 70.673 68.868 0.010 0.000 1.028 21 T HN 0.443 nan 8.240 nan 0.000 0.485 22 V N 2.266 122.165 119.914 -0.026 0.000 2.932 22 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 22 V C -1.452 174.494 176.094 -0.247 0.000 1.147 22 V CA -0.903 61.330 62.300 -0.111 0.000 0.951 22 V CB 2.355 34.215 31.823 0.060 0.000 1.031 22 V HN 0.781 nan 8.190 nan 0.000 0.426 23 K N 4.395 124.502 120.400 -0.488 0.000 2.394 23 K HA 0.805 5.125 4.320 -0.000 0.000 0.260 23 K C -1.826 174.571 176.600 -0.337 0.000 0.967 23 K CA -0.300 55.671 56.287 -0.527 0.000 0.855 23 K CB 1.726 33.596 32.500 -1.050 0.000 1.101 23 K HN 0.464 nan 8.250 nan 0.000 0.433 24 V N 4.033 123.806 119.914 -0.236 0.000 2.760 24 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 24 V C 0.603 176.611 176.094 -0.143 0.000 1.077 24 V CA -0.069 62.123 62.300 -0.181 0.000 0.910 24 V CB 1.231 32.932 31.823 -0.204 0.000 1.008 24 V HN 1.056 nan 8.190 nan 0.000 0.424 25 G N 4.398 113.134 108.800 -0.106 0.000 2.581 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.291 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.291 25 G C 0.269 175.128 174.900 -0.068 0.000 1.277 25 G CA 0.694 45.747 45.100 -0.078 0.000 0.959 25 G HN 1.152 nan 8.290 nan 0.000 0.554 26 D N 0.497 120.866 120.400 -0.051 0.000 2.336 26 D HA 0.242 4.882 4.640 -0.000 0.000 0.228 26 D C 0.458 176.741 176.300 -0.028 0.000 1.120 26 D CA 0.364 54.347 54.000 -0.030 0.000 0.839 26 D CB 0.269 41.061 40.800 -0.014 0.000 0.932 26 D HN 0.354 nan 8.370 nan 0.000 0.509 27 K N 0.704 121.070 120.400 -0.056 0.000 2.345 27 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 27 K C -0.576 175.983 176.600 -0.069 0.000 0.934 27 K CA -0.477 55.781 56.287 -0.048 0.000 0.801 27 K CB 2.581 35.040 32.500 -0.068 0.000 1.137 27 K HN 0.089 nan 8.250 nan 0.000 0.424 28 E N 3.654 123.845 120.200 -0.015 0.000 2.134 28 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 28 E C -0.844 175.798 176.600 0.070 0.000 0.959 28 E CA -0.411 55.989 56.400 0.001 0.000 0.783 28 E CB 0.786 30.523 29.700 0.061 0.000 1.095 28 E HN 0.355 nan 8.360 nan 0.000 0.399 29 L N 3.814 125.096 121.223 0.098 0.000 2.350 29 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 29 L C -0.642 176.490 176.870 0.437 0.000 1.015 29 L CA -1.224 53.759 54.840 0.238 0.000 0.821 29 L CB 1.283 43.425 42.059 0.138 0.000 1.370 29 L HN 0.479 nan 8.230 nan 0.000 0.416 30 F N -1.228 118.869 119.950 0.245 0.000 2.593 30 F HA 0.861 5.388 4.527 -0.000 0.000 0.320 30 F C -0.564 175.050 175.800 -0.311 0.000 1.060 30 F CA -0.744 57.292 58.000 0.060 0.000 0.940 30 F CB 2.061 41.065 39.000 0.007 0.000 1.268 30 F HN 0.329 nan 8.300 nan 0.000 0.475 31 T N 1.492 115.801 114.554 -0.408 0.000 2.916 31 T HA 0.272 4.622 4.350 -0.000 0.000 0.298 31 T C -0.050 174.604 174.700 -0.077 0.000 1.031 31 T CA -0.628 61.085 62.100 -0.644 0.000 0.993 31 T CB 0.781 69.011 68.868 -1.063 0.000 1.045 31 T HN 0.883 nan 8.240 nan 0.000 0.454 32 N N 3.386 122.066 118.700 -0.033 0.000 2.383 32 N HA 0.022 4.762 4.740 -0.000 0.000 0.192 32 N C -0.095 175.482 175.510 0.112 0.000 1.141 32 N CA -0.254 52.875 53.050 0.132 0.000 0.851 32 N CB 0.054 38.613 38.487 0.120 0.000 0.976 32 N HN 0.295 nan 8.380 nan 0.000 0.465 33 R N 0.485 121.010 120.500 0.042 0.000 2.216 33 R HA 0.091 4.431 4.340 -0.000 0.000 0.332 33 R C 0.245 176.686 176.300 0.236 0.000 1.056 33 R CA -0.527 55.616 56.100 0.072 0.000 0.901 33 R CB -0.017 30.284 30.300 0.000 0.000 1.039 33 R HN 0.222 nan 8.270 nan 0.000 0.456 34 W N 1.712 122.990 121.300 -0.036 0.000 2.476 34 W HA 0.010 4.670 4.660 -0.000 0.000 0.281 34 W C 1.341 177.829 176.519 -0.051 0.000 1.230 34 W CA -0.020 57.304 57.345 -0.036 0.000 1.287 34 W CB -0.494 28.962 29.460 -0.007 0.000 1.108 34 W HN 0.503 nan 8.180 nan 0.000 0.567 35 N N 0.403 119.220 118.700 0.196 0.000 2.192 35 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 35 N C 1.689 177.234 175.510 0.059 0.000 1.013 35 N CA 1.257 54.365 53.050 0.097 0.000 0.863 35 N CB -0.816 37.716 38.487 0.074 0.000 0.990 35 N HN 0.195 nan 8.380 nan 0.000 0.430 36 L N 0.752 122.018 121.223 0.072 0.000 2.492 36 L HA -0.024 4.316 4.340 -0.000 0.000 0.223 36 L C 2.165 179.022 176.870 -0.021 0.000 1.132 36 L CA 0.298 55.197 54.840 0.099 0.000 0.850 36 L CB -0.112 42.048 42.059 0.168 0.000 0.966 36 L HN 0.165 nan 8.230 nan 0.000 0.454 37 Q N -0.310 119.360 119.800 -0.217 0.000 2.030 37 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 37 Q C 2.419 178.137 176.000 -0.471 0.000 0.986 37 Q CA 2.161 57.546 55.803 -0.697 0.000 0.843 37 Q CB -0.179 28.169 28.738 -0.650 0.000 0.904 37 Q HN 0.561 nan 8.270 nan 0.000 0.420 38 S N 0.074 115.645 115.700 -0.216 0.000 2.461 38 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 38 S C 1.930 176.496 174.600 -0.056 0.000 1.005 38 S CA 0.349 58.480 58.200 -0.114 0.000 0.942 38 S CB -0.264 62.888 63.200 -0.080 0.000 0.776 38 S HN 0.249 nan 8.310 nan 0.000 0.514 39 L N 0.618 121.815 121.223 -0.042 0.000 2.044 39 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 39 L C 2.637 179.583 176.870 0.126 0.000 1.075 39 L CA 1.063 55.867 54.840 -0.061 0.000 0.747 39 L CB -0.756 41.223 42.059 -0.132 0.000 0.903 39 L HN 0.277 nan 8.230 nan 0.000 0.435 40 L N -0.402 120.983 121.223 0.269 0.000 2.079 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 40 L C 2.578 179.626 176.870 0.298 0.000 1.081 40 L CA 0.906 55.971 54.840 0.376 0.000 0.752 40 L CB -0.390 41.948 42.059 0.465 0.000 0.896 40 L HN 0.245 nan 8.230 nan 0.000 0.433 41 L N -1.066 120.292 121.223 0.224 0.000 2.141 41 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 41 L C 2.525 179.473 176.870 0.131 0.000 1.094 41 L CA 1.502 56.465 54.840 0.206 0.000 0.763 41 L CB -0.268 41.891 42.059 0.166 0.000 0.908 41 L HN 0.063 nan 8.230 nan 0.000 0.437 42 S N -0.666 115.086 115.700 0.086 0.000 2.406 42 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 42 S C 2.059 176.703 174.600 0.073 0.000 1.020 42 S CA 0.907 59.136 58.200 0.047 0.000 0.965 42 S CB -0.310 62.881 63.200 -0.015 0.000 0.798 42 S HN 0.629 nan 8.310 nan 0.000 0.488 43 A N 1.140 124.040 122.820 0.132 0.000 1.930 43 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 43 A C 2.066 179.730 177.584 0.133 0.000 1.175 43 A CA 1.465 53.609 52.037 0.178 0.000 0.627 43 A CB -0.577 18.627 19.000 0.341 0.000 0.815 43 A HN 0.554 nan 8.150 nan 0.000 0.443 44 Q N -0.335 119.548 119.800 0.138 0.000 2.016 44 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 44 Q C 1.972 178.024 176.000 0.087 0.000 0.978 44 Q CA 1.665 57.534 55.803 0.110 0.000 0.833 44 Q CB -0.223 28.596 28.738 0.135 0.000 0.895 44 Q HN 0.669 nan 8.270 nan 0.000 0.427 45 I N 0.770 121.391 120.570 0.085 0.000 2.226 45 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 45 I C 2.203 178.351 176.117 0.051 0.000 1.100 45 I CA 1.702 63.040 61.300 0.064 0.000 1.374 45 I CB -0.194 37.840 38.000 0.055 0.000 1.057 45 I HN 0.405 nan 8.210 nan 0.000 0.413 46 T N -2.239 112.346 114.554 0.052 0.000 3.129 46 T HA 0.253 4.603 4.350 -0.000 0.000 0.251 46 T C 1.462 176.188 174.700 0.043 0.000 1.117 46 T CA 0.363 62.488 62.100 0.041 0.000 1.034 46 T CB 0.310 69.199 68.868 0.035 0.000 0.968 46 T HN 0.523 nan 8.240 nan 0.000 0.526 47 G N 1.728 110.559 108.800 0.050 0.000 2.160 47 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 47 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 47 G C 0.052 174.980 174.900 0.046 0.000 1.008 47 G CA 0.176 45.302 45.100 0.044 0.000 0.724 47 G HN 0.583 nan 8.290 nan 0.000 0.514 48 M N 0.750 120.390 119.600 0.066 0.000 2.252 48 M HA 0.214 4.694 4.480 -0.000 0.000 0.333 48 M C 0.784 177.118 176.300 0.056 0.000 1.111 48 M CA 0.886 56.232 55.300 0.078 0.000 1.140 48 M CB 0.335 33.019 32.600 0.139 0.000 1.538 48 M HN 0.124 nan 8.290 nan 0.000 0.448 49 T N 3.117 117.693 114.554 0.037 0.000 2.743 49 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 49 T C -0.308 174.378 174.700 -0.023 0.000 0.945 49 T CA -0.755 61.345 62.100 -0.000 0.000 1.030 49 T CB 0.358 69.222 68.868 -0.006 0.000 0.912 49 T HN 0.533 nan 8.240 nan 0.000 0.483 50 V N 1.714 121.580 119.914 -0.080 0.000 2.881 50 V HA 0.857 4.977 4.120 -0.000 0.000 0.316 50 V C -0.183 175.797 176.094 -0.189 0.000 1.070 50 V CA -0.675 61.516 62.300 -0.183 0.000 0.976 50 V CB 2.080 33.727 31.823 -0.292 0.000 1.038 50 V HN 0.724 nan 8.190 nan 0.000 0.446 51 T N 4.591 119.008 114.554 -0.228 0.000 2.792 51 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 51 T C -0.345 174.197 174.700 -0.264 0.000 0.990 51 T CA -0.045 61.934 62.100 -0.202 0.000 0.960 51 T CB 0.925 69.709 68.868 -0.140 0.000 0.939 51 T HN 0.645 nan 8.240 nan 0.000 0.439 52 I N 3.265 123.663 120.570 -0.287 0.000 2.359 52 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 52 I C 0.288 176.271 176.117 -0.223 0.000 0.987 52 I CA -0.642 60.449 61.300 -0.348 0.000 1.225 52 I CB 1.245 38.897 38.000 -0.580 0.000 1.366 52 I HN 0.286 nan 8.210 nan 0.000 0.466 53 K N 4.172 124.479 120.400 -0.156 0.000 2.293 53 K HA 0.592 4.912 4.320 -0.000 0.000 0.267 53 K C -0.600 175.965 176.600 -0.059 0.000 1.010 53 K CA -0.349 55.884 56.287 -0.091 0.000 0.875 53 K CB 1.769 34.233 32.500 -0.059 0.000 1.106 53 K HN 0.560 nan 8.250 nan 0.000 0.450 54 T N 1.163 115.677 114.554 -0.066 0.000 2.957 54 T HA 0.187 4.537 4.350 -0.000 0.000 0.336 54 T C -0.274 174.389 174.700 -0.061 0.000 1.462 54 T CA -0.683 61.386 62.100 -0.051 0.000 1.073 54 T CB 1.129 69.971 68.868 -0.043 0.000 1.319 54 T HN 0.612 nan 8.240 nan 0.000 0.485 55 N N 1.406 120.077 118.700 -0.047 0.000 2.463 55 N HA 0.260 5.000 4.740 -0.000 0.000 0.181 55 N C 0.741 176.223 175.510 -0.047 0.000 1.078 55 N CA 0.418 53.448 53.050 -0.034 0.000 0.902 55 N CB 0.263 38.743 38.487 -0.012 0.000 0.970 55 N HN 0.615 nan 8.380 nan 0.000 0.451 56 A N 0.268 123.022 122.820 -0.110 0.000 3.215 56 A HA 0.219 4.539 4.320 -0.000 0.000 0.269 56 A C -0.112 177.154 177.584 -0.530 0.000 1.517 56 A CA -0.383 51.497 52.037 -0.261 0.000 1.221 56 A CB -0.488 18.395 19.000 -0.194 0.000 1.160 56 A HN 0.363 nan 8.150 nan 0.000 0.620 57 c N 2.817 121.226 118.600 -0.319 0.000 2.700 57 c HA 0.561 5.131 4.570 -0.000 0.000 0.529 57 c C 0.125 174.142 174.090 -0.122 0.000 1.093 57 c CA -0.310 55.892 56.329 -0.212 0.000 1.320 57 c CB -2.557 39.899 42.510 -0.091 0.000 1.478 57 c HN 0.840 nan 8.230 nan 0.000 0.598 58 H N -0.349 118.731 119.070 0.016 0.000 3.008 58 H HA 0.494 5.050 4.556 -0.000 0.000 0.354 58 H C -0.666 174.687 175.328 0.041 0.000 1.252 58 H CA -1.020 55.042 56.048 0.024 0.000 1.117 58 H CB -0.055 29.724 29.762 0.028 0.000 1.857 58 H HN 0.063 nan 8.280 nan 0.000 0.547 59 N N 0.317 119.138 118.700 0.201 0.000 2.412 59 N HA 0.260 5.000 4.740 -0.000 0.000 0.254 59 N C 1.269 176.921 175.510 0.235 0.000 1.232 59 N CA 1.794 54.939 53.050 0.157 0.000 0.880 59 N CB 0.831 39.385 38.487 0.113 0.000 1.076 59 N HN 1.107 nan 8.380 nan 0.000 0.458 60 G N 0.381 109.308 108.800 0.213 0.000 2.179 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G C 0.528 175.669 174.900 0.402 0.000 0.977 60 G CA 0.203 45.463 45.100 0.267 0.000 0.641 60 G HN 0.876 nan 8.290 nan 0.000 0.533 61 G N -0.036 108.920 108.800 0.259 0.000 2.507 61 G HA2 0.683 4.643 3.960 -0.000 0.000 0.271 61 G HA3 0.683 4.643 3.960 -0.000 0.000 0.271 61 G C 0.598 175.499 174.900 0.001 0.000 1.189 61 G CA 0.406 45.553 45.100 0.078 0.000 0.859 61 G HN 1.171 nan 8.290 nan 0.000 0.542 62 G N -1.101 107.560 108.800 -0.233 0.000 2.451 62 G HA2 0.707 4.667 3.960 -0.000 0.000 0.303 62 G HA3 0.707 4.667 3.960 -0.000 0.000 0.303 62 G C -0.912 173.816 174.900 -0.287 0.000 1.166 62 G CA -0.571 44.091 45.100 -0.730 0.000 0.884 62 G HN 1.065 nan 8.290 nan 0.000 0.514 63 F N -1.060 118.620 119.950 -0.450 0.000 2.654 63 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 63 F C 0.337 176.025 175.800 -0.188 0.000 1.108 63 F CA -0.579 57.272 58.000 -0.249 0.000 0.957 63 F CB 1.829 40.716 39.000 -0.189 0.000 1.309 63 F HN 0.504 nan 8.300 nan 0.000 0.446 64 S N -1.104 114.604 115.700 0.014 0.000 2.679 64 S HA 0.346 4.816 4.470 -0.000 0.000 0.258 64 S C -0.443 174.242 174.600 0.142 0.000 1.068 64 S CA -0.258 57.932 58.200 -0.016 0.000 1.115 64 S CB -0.218 62.947 63.200 -0.058 0.000 1.078 64 S HN 0.690 nan 8.310 nan 0.000 0.603 65 E N 1.482 121.793 120.200 0.185 0.000 2.151 65 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 65 E C -1.418 175.210 176.600 0.046 0.000 0.936 65 E CA -0.624 55.833 56.400 0.095 0.000 0.777 65 E CB 2.109 31.828 29.700 0.033 0.000 1.108 65 E HN 0.184 nan 8.360 nan 0.000 0.401 66 V N 4.261 124.166 119.914 -0.015 0.000 2.876 66 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 66 V C -0.413 175.507 176.094 -0.291 0.000 1.085 66 V CA -0.811 61.343 62.300 -0.243 0.000 0.945 66 V CB 1.943 33.529 31.823 -0.396 0.000 1.017 66 V HN 0.575 nan 8.190 nan 0.000 0.428 67 I N 3.283 123.628 120.570 -0.376 0.000 2.406 67 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 67 I C -1.196 174.714 176.117 -0.345 0.000 0.999 67 I CA -0.218 60.943 61.300 -0.231 0.000 1.124 67 I CB 1.592 39.526 38.000 -0.111 0.000 1.289 67 I HN 0.423 nan 8.210 nan 0.000 0.441 68 F N 5.719 125.669 119.950 0.001 0.000 2.405 68 F HA 0.558 5.085 4.527 0.000 0.000 0.355 68 F C 0.650 176.450 175.800 -0.001 0.000 1.121 68 F CA -0.477 57.525 58.000 0.002 0.000 1.112 68 F CB 0.839 39.846 39.000 0.012 0.000 1.126 68 F HN 0.347 nan 8.300 nan 0.000 0.481 69 R N 0.000 120.576 120.500 0.126 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.145 56.100 0.075 0.000 0.921 69 R CB 0.000 30.317 30.300 0.028 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535