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 3knm_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.611 176.600 0.018 0.000 0.000 2 K CA 0.000 56.302 56.287 0.026 0.000 0.000 2 K CB 0.000 32.524 32.500 0.040 0.000 0.000 3 L N 1.243 122.475 121.223 0.016 0.000 1.982 3 L HA -0.074 4.266 4.340 0.000 0.000 0.206 3 L C 1.924 178.800 176.870 0.009 0.000 1.078 3 L CA 2.160 57.008 54.840 0.012 0.000 0.749 3 L CB -0.545 41.520 42.059 0.010 0.000 0.894 3 L HN 0.451 nan 8.230 nan 0.000 0.436 4 S N -0.791 114.914 115.700 0.009 0.000 2.392 4 S HA -0.327 4.143 4.470 0.000 0.000 0.232 4 S C 1.704 176.308 174.600 0.006 0.000 1.041 4 S CA 1.839 60.043 58.200 0.007 0.000 1.026 4 S CB -0.606 62.598 63.200 0.007 0.000 0.845 4 S HN 0.469 nan 8.310 nan 0.000 0.465 5 E N 0.696 120.901 120.200 0.008 0.000 2.130 5 E HA -0.103 4.247 4.350 0.000 0.000 0.196 5 E C 1.871 178.474 176.600 0.005 0.000 0.998 5 E CA 1.443 57.846 56.400 0.007 0.000 0.806 5 E CB -0.382 29.324 29.700 0.009 0.000 0.738 5 E HN 0.503 nan 8.360 nan 0.000 0.459 6 V N 1.107 121.024 119.914 0.005 0.000 2.283 6 V HA -0.255 3.865 4.120 0.000 0.000 0.243 6 V C 2.271 178.367 176.094 0.003 0.000 1.039 6 V CA 2.167 64.470 62.300 0.004 0.000 1.016 6 V CB -0.639 31.187 31.823 0.005 0.000 0.650 6 V HN 0.376 nan 8.190 nan 0.000 0.449 7 R N 0.894 121.396 120.500 0.004 0.000 2.170 7 R HA -0.210 4.130 4.340 0.000 0.000 0.242 7 R C 2.061 178.363 176.300 0.002 0.000 1.145 7 R CA 1.627 57.729 56.100 0.003 0.000 0.984 7 R CB -0.551 29.751 30.300 0.003 0.000 0.869 7 R HN 0.423 nan 8.270 nan 0.000 0.455 8 K N 0.671 121.073 120.400 0.002 0.000 2.116 8 K HA -0.085 4.235 4.320 0.000 0.000 0.203 8 K C 2.202 178.802 176.600 0.001 0.000 1.052 8 K CA 0.996 57.285 56.287 0.002 0.000 0.952 8 K CB -0.008 32.493 32.500 0.002 0.000 0.729 8 K HN 0.302 nan 8.250 nan 0.000 0.446 9 Q N 1.001 120.801 119.800 0.001 0.000 1.990 9 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 9 Q C 2.181 178.181 176.000 -0.000 0.000 0.980 9 Q CA 1.216 57.019 55.803 -0.000 0.000 0.832 9 Q CB 0.032 28.770 28.738 -0.001 0.000 0.897 9 Q HN 0.239 nan 8.270 nan 0.000 0.427 10 L N 0.513 121.736 121.223 0.001 0.000 2.017 10 L HA -0.204 4.136 4.340 0.000 0.000 0.208 10 L C 2.602 179.472 176.870 0.001 0.000 1.073 10 L CA 1.459 56.299 54.840 0.001 0.000 0.745 10 L CB -0.613 41.447 42.059 0.001 0.000 0.894 10 L HN 0.396 nan 8.230 nan 0.000 0.432 11 E N 0.443 120.643 120.200 0.001 0.000 2.058 11 E HA -0.311 4.039 4.350 0.000 0.000 0.194 11 E C 2.056 178.657 176.600 0.000 0.000 0.997 11 E CA 1.777 58.178 56.400 0.001 0.000 0.801 11 E CB -0.002 29.699 29.700 0.001 0.000 0.746 11 E HN 0.507 nan 8.360 nan 0.000 0.450 12 E N -0.166 120.034 120.200 -0.000 0.000 2.028 12 E HA -0.167 4.183 4.350 0.000 0.000 0.191 12 E C 2.052 178.652 176.600 -0.001 0.000 0.988 12 E CA 0.910 57.309 56.400 -0.000 0.000 0.799 12 E CB -0.190 29.510 29.700 -0.001 0.000 0.755 12 E HN 0.330 nan 8.360 nan 0.000 0.447 13 A N 1.563 124.383 122.820 -0.001 0.000 1.940 13 A HA -0.135 4.185 4.320 0.000 0.000 0.219 13 A C 1.650 179.233 177.584 -0.001 0.000 1.176 13 A CA 0.972 53.008 52.037 -0.001 0.000 0.631 13 A CB -0.446 18.553 19.000 -0.001 0.000 0.814 13 A HN 0.134 nan 8.150 nan 0.000 0.446 14 R N 0.433 120.933 120.500 -0.000 0.000 4.576 14 R HA 0.114 4.454 4.340 0.000 0.000 0.185 14 R C -0.591 175.709 176.300 -0.000 0.000 1.837 14 R CA 0.798 56.898 56.100 -0.000 0.000 1.520 14 R CB -0.686 29.614 30.300 0.000 0.000 1.403 14 R HN 0.747 nan 8.270 nan 0.000 0.831 15 K N -1.045 119.355 120.400 -0.000 0.000 2.518 15 K HA 0.019 4.339 4.320 0.000 0.000 0.153 15 K C -0.555 176.044 176.600 -0.001 0.000 1.748 15 K CA -0.184 56.103 56.287 -0.000 0.000 0.592 15 K CB -0.909 31.591 32.500 -0.000 0.000 1.368 15 K HN 0.185 nan 8.250 nan 0.000 0.331 16 L N 0.761 121.983 121.223 -0.001 0.000 3.217 16 L HA 0.203 4.543 4.340 0.000 0.000 0.288 16 L C 0.059 176.928 176.870 -0.001 0.000 1.202 16 L CA 0.104 54.943 54.840 -0.001 0.000 1.027 16 L CB 1.296 43.354 42.059 -0.002 0.000 1.427 16 L HN 0.614 nan 8.230 nan 0.000 0.600 17 S N 0.251 115.951 115.700 -0.001 0.000 3.215 17 S HA -0.112 4.358 4.470 0.000 0.000 0.857 17 S C -1.733 172.866 174.600 -0.001 0.000 1.076 17 S CA -0.159 58.041 58.200 -0.001 0.000 1.173 17 S CB -0.378 62.821 63.200 -0.001 0.000 0.827 17 S HN 0.109 nan 8.310 nan 0.000 0.258 18 P HA -0.253 nan 4.420 nan 0.000 0.211 18 P C 1.789 179.089 177.300 -0.001 0.000 1.038 18 P CA 2.454 65.553 63.100 -0.001 0.000 0.988 18 P CB -0.187 31.513 31.700 -0.001 0.000 0.758 19 V N -0.943 118.970 119.914 -0.002 0.000 2.511 19 V HA -0.269 3.852 4.120 0.000 0.000 0.257 19 V C 2.363 178.456 176.094 -0.002 0.000 1.088 19 V CA 2.358 64.657 62.300 -0.002 0.000 1.098 19 V CB -1.303 30.519 31.823 -0.002 0.000 0.674 19 V HN 0.174 nan 8.190 nan 0.000 0.470 20 E N 0.177 120.376 120.200 -0.002 0.000 2.060 20 E HA -0.044 4.306 4.350 0.000 0.000 0.189 20 E C 2.056 178.654 176.600 -0.003 0.000 0.974 20 E CA 0.806 57.205 56.400 -0.003 0.000 0.808 20 E CB -0.251 29.448 29.700 -0.002 0.000 0.768 20 E HN 0.519 nan 8.360 nan 0.000 0.453 21 L N 0.831 122.053 121.223 -0.002 0.000 1.971 21 L HA -0.268 4.072 4.340 0.000 0.000 0.215 21 L C 2.391 179.259 176.870 -0.002 0.000 1.072 21 L CA 1.972 56.810 54.840 -0.002 0.000 0.758 21 L CB -0.591 41.468 42.059 -0.002 0.000 0.889 21 L HN 0.254 nan 8.230 nan 0.000 0.433 22 E N 0.100 120.299 120.200 -0.002 0.000 2.086 22 E HA -0.319 4.031 4.350 0.000 0.000 0.205 22 E C 2.145 178.743 176.600 -0.003 0.000 1.027 22 E CA 1.780 58.178 56.400 -0.002 0.000 0.830 22 E CB -0.236 29.463 29.700 -0.002 0.000 0.751 22 E HN 0.470 nan 8.360 nan 0.000 0.456 23 K N 0.381 120.779 120.400 -0.004 0.000 2.044 23 K HA -0.195 4.125 4.320 0.000 0.000 0.210 23 K C 2.256 178.853 176.600 -0.005 0.000 1.049 23 K CA 1.154 57.438 56.287 -0.005 0.000 0.927 23 K CB -0.341 32.156 32.500 -0.005 0.000 0.713 23 K HN 0.038 nan 8.250 nan 0.000 0.443 24 L N 1.576 122.796 121.223 -0.005 0.000 1.971 24 L HA -0.208 4.132 4.340 0.000 0.000 0.215 24 L C 2.098 178.965 176.870 -0.005 0.000 1.072 24 L CA 1.608 56.445 54.840 -0.005 0.000 0.758 24 L CB -0.842 41.214 42.059 -0.004 0.000 0.889 24 L HN -0.043 nan 8.230 nan 0.000 0.433 25 V N 0.580 120.492 119.914 -0.004 0.000 2.233 25 V HA -0.405 3.715 4.120 0.000 0.000 0.252 25 V C 2.806 178.898 176.094 -0.004 0.000 1.063 25 V CA 2.264 64.562 62.300 -0.003 0.000 1.032 25 V CB -0.777 31.045 31.823 -0.002 0.000 0.645 25 V HN 0.509 nan 8.190 nan 0.000 0.446 26 R N -0.093 120.404 120.500 -0.004 0.000 2.223 26 R HA -0.298 4.042 4.340 0.000 0.000 0.229 26 R C 2.145 178.440 176.300 -0.008 0.000 1.105 26 R CA 2.553 58.650 56.100 -0.006 0.000 0.880 26 R CB -1.126 29.170 30.300 -0.007 0.000 0.853 26 R HN 0.706 nan 8.270 nan 0.000 0.429 27 E N 0.560 120.754 120.200 -0.009 0.000 2.082 27 E HA -0.250 4.100 4.350 0.000 0.000 0.215 27 E C 1.991 178.585 176.600 -0.010 0.000 1.048 27 E CA 1.759 58.152 56.400 -0.011 0.000 0.869 27 E CB -0.163 29.531 29.700 -0.010 0.000 0.773 27 E HN 0.215 nan 8.360 nan 0.000 0.466 28 K N 0.761 121.157 120.400 -0.008 0.000 2.113 28 K HA -0.154 4.166 4.320 0.000 0.000 0.208 28 K C 1.918 178.516 176.600 -0.003 0.000 1.047 28 K CA 1.045 57.328 56.287 -0.007 0.000 0.928 28 K CB -0.176 32.321 32.500 -0.006 0.000 0.716 28 K HN 0.095 nan 8.250 nan 0.000 0.446 29 K N 0.681 121.080 120.400 -0.002 0.000 2.057 29 K HA -0.142 4.178 4.320 0.000 0.000 0.206 29 K C 2.186 178.789 176.600 0.005 0.000 1.050 29 K CA 1.197 57.486 56.287 0.004 0.000 0.935 29 K CB -0.187 32.316 32.500 0.004 0.000 0.715 29 K HN 0.316 nan 8.250 nan 0.000 0.439 30 R N 1.414 121.911 120.500 -0.005 0.000 2.075 30 R HA -0.082 4.258 4.340 0.000 0.000 0.232 30 R C 1.790 178.084 176.300 -0.010 0.000 1.126 30 R CA 1.538 57.630 56.100 -0.014 0.000 0.963 30 R CB -0.378 29.906 30.300 -0.027 0.000 0.858 30 R HN 0.152 nan 8.270 nan 0.000 0.435 31 E N 1.030 121.226 120.200 -0.008 0.000 2.058 31 E HA -0.216 4.134 4.350 0.000 0.000 0.194 31 E C 2.126 178.732 176.600 0.010 0.000 0.997 31 E CA 1.552 57.950 56.400 -0.004 0.000 0.801 31 E CB -0.230 29.464 29.700 -0.009 0.000 0.746 31 E HN 0.367 nan 8.360 nan 0.000 0.450 32 L N 0.691 121.922 121.223 0.013 0.000 2.042 32 L HA -0.218 4.122 4.340 0.000 0.000 0.210 32 L C 2.540 179.446 176.870 0.060 0.000 1.076 32 L CA 1.192 56.047 54.840 0.026 0.000 0.749 32 L CB -0.096 41.975 42.059 0.020 0.000 0.893 32 L HN 0.266 nan 8.230 nan 0.000 0.432 33 M N -1.091 118.550 119.600 0.068 0.000 2.254 33 M HA -0.208 4.272 4.480 0.000 0.000 0.265 33 M C 1.935 178.335 176.300 0.166 0.000 1.066 33 M CA 1.464 56.847 55.300 0.138 0.000 1.123 33 M CB 0.044 32.689 32.600 0.075 0.000 1.388 33 M HN 0.161 nan 8.290 nan 0.000 0.425 34 E N 0.824 121.061 120.200 0.060 0.000 2.058 34 E HA -0.174 4.176 4.350 0.000 0.000 0.194 34 E C 1.821 178.490 176.600 0.115 0.000 0.997 34 E CA 1.638 58.063 56.400 0.041 0.000 0.801 34 E CB -0.381 29.323 29.700 0.007 0.000 0.746 34 E HN 0.565 nan 8.360 nan 0.000 0.450 35 L N -0.170 121.107 121.223 0.091 0.000 2.007 35 L HA -0.099 4.241 4.340 0.000 0.000 0.205 35 L C 2.541 179.473 176.870 0.102 0.000 1.073 35 L CA 1.276 56.163 54.840 0.078 0.000 0.744 35 L CB -0.589 41.492 42.059 0.037 0.000 0.898 35 L HN 0.075 nan 8.230 nan 0.000 0.435 36 R N -0.297 120.271 120.500 0.113 0.000 2.174 36 R HA -0.217 4.123 4.340 0.000 0.000 0.253 36 R C 2.159 178.471 176.300 0.021 0.000 1.165 36 R CA 1.640 57.779 56.100 0.063 0.000 0.984 36 R CB -0.560 29.784 30.300 0.073 0.000 0.873 36 R HN 0.243 nan 8.270 nan 0.000 0.456 37 F N 0.823 120.772 119.950 -0.002 0.000 2.558 37 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 37 F C 2.237 178.037 175.800 0.000 0.000 1.119 37 F CA 1.034 59.034 58.000 -0.001 0.000 1.451 37 F CB 0.103 39.102 39.000 -0.002 0.000 1.091 37 F HN 0.006 nan 8.300 nan 0.000 0.563 38 Q N -1.105 118.779 119.800 0.138 0.000 2.376 38 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 38 Q C 2.217 178.238 176.000 0.034 0.000 0.921 38 Q CA 0.677 56.528 55.803 0.080 0.000 0.911 38 Q CB 0.051 28.830 28.738 0.069 0.000 1.032 38 Q HN 0.337 nan 8.270 nan 0.000 0.510 39 A N 0.810 123.641 122.820 0.018 0.000 2.072 39 A HA -0.077 4.243 4.320 0.000 0.000 0.216 39 A C 2.185 179.749 177.584 -0.032 0.000 1.156 39 A CA 1.104 53.139 52.037 -0.003 0.000 0.701 39 A CB -0.126 18.872 19.000 -0.003 0.000 0.816 39 A HN 0.344 nan 8.150 nan 0.000 0.458 40 S N 1.231 116.891 115.700 -0.067 0.000 2.357 40 S HA -0.087 4.383 4.470 0.000 0.000 0.221 40 S C 1.454 176.015 174.600 -0.066 0.000 1.031 40 S CA 1.115 59.248 58.200 -0.112 0.000 0.982 40 S CB -0.861 62.190 63.200 -0.249 0.000 0.853 40 S HN 0.767 nan 8.310 nan 0.000 0.458 41 I N -0.056 120.494 120.570 -0.033 0.000 3.780 41 I HA 0.452 4.622 4.170 0.000 0.000 0.312 41 I C 1.570 177.686 176.117 -0.002 0.000 1.377 41 I CA -0.066 61.229 61.300 -0.009 0.000 1.224 41 I CB -1.635 36.376 38.000 0.018 0.000 1.110 41 I HN 0.358 nan 8.210 nan 0.000 0.418 42 G N 2.546 111.340 108.800 -0.010 0.000 2.740 42 G HA2 -0.457 3.503 3.960 0.000 0.000 0.365 42 G HA3 -0.457 3.503 3.960 0.000 0.000 0.365 42 G C 0.494 175.398 174.900 0.007 0.000 1.135 42 G CA 0.878 45.977 45.100 -0.003 0.000 0.948 42 G HN 0.610 nan 8.290 nan 0.000 0.629 43 Q N 0.987 120.791 119.800 0.008 0.000 2.814 43 Q HA 0.329 4.669 4.340 0.000 0.000 0.310 43 Q C 0.959 176.969 176.000 0.018 0.000 1.277 43 Q CA 1.130 56.940 55.803 0.012 0.000 1.082 43 Q CB -0.127 28.617 28.738 0.010 0.000 1.242 43 Q HN 0.563 nan 8.270 nan 0.000 0.464 44 L N -0.349 120.887 121.223 0.020 0.000 1.322 44 L HA 0.006 4.347 4.340 0.000 0.000 0.115 44 L C 0.167 177.055 176.870 0.029 0.000 1.369 44 L CA 0.502 55.358 54.840 0.026 0.000 1.220 44 L CB -0.645 41.433 42.059 0.032 0.000 2.513 44 L HN 0.341 nan 8.230 nan 0.000 0.472 45 S N 0.811 116.529 115.700 0.031 0.000 2.645 45 S HA 0.465 4.935 4.470 0.000 0.000 0.266 45 S C 0.164 174.793 174.600 0.048 0.000 1.258 45 S CA -0.202 58.020 58.200 0.037 0.000 0.990 45 S CB 0.993 64.214 63.200 0.035 0.000 0.967 45 S HN 0.332 nan 8.310 nan 0.000 0.556 46 Q N 1.965 121.808 119.800 0.072 0.000 3.075 46 Q HA 0.377 4.717 4.340 0.000 0.000 0.318 46 Q C 0.325 176.448 176.000 0.205 0.000 0.907 46 Q CA -0.831 55.042 55.803 0.116 0.000 0.882 46 Q CB 0.010 28.833 28.738 0.142 0.000 1.386 46 Q HN 0.546 nan 8.270 nan 0.000 0.408 47 N N 2.857 121.639 118.700 0.137 0.000 1.122 47 N HA -0.413 4.327 4.740 0.000 0.000 0.145 47 N C 1.400 177.023 175.510 0.189 0.000 0.360 47 N CA 2.715 55.850 53.050 0.143 0.000 1.017 47 N CB -1.314 37.240 38.487 0.111 0.000 1.540 47 N HN 0.933 nan 8.380 nan 0.000 0.447 48 H N 1.326 120.399 119.070 0.005 0.000 2.427 48 H HA -0.225 4.331 4.556 0.000 0.000 0.284 48 H C 1.710 177.042 175.328 0.007 0.000 1.132 48 H CA 2.550 58.601 56.048 0.005 0.000 1.149 48 H CB -0.908 28.857 29.762 0.004 0.000 1.349 48 H HN 0.616 nan 8.280 nan 0.000 0.482 49 K N 0.348 120.385 120.400 -0.605 0.000 2.362 49 K HA -0.088 4.232 4.320 0.000 0.000 0.202 49 K C 2.453 178.946 176.600 -0.178 0.000 1.045 49 K CA 1.249 57.251 56.287 -0.477 0.000 0.936 49 K CB -0.184 32.129 32.500 -0.312 0.000 0.747 49 K HN 0.478 nan 8.250 nan 0.000 0.467 50 I N 0.797 121.314 120.570 -0.088 0.000 2.296 50 I HA -0.216 3.954 4.170 0.000 0.000 0.242 50 I C 2.308 178.412 176.117 -0.022 0.000 1.087 50 I CA 0.811 62.092 61.300 -0.031 0.000 1.393 50 I CB -0.017 37.983 38.000 0.000 0.000 1.093 50 I HN 0.143 nan 8.210 nan 0.000 0.421 51 R N 0.134 120.629 120.500 -0.009 0.000 2.189 51 R HA -0.119 4.221 4.340 0.000 0.000 0.223 51 R C 1.493 177.786 176.300 -0.011 0.000 1.092 51 R CA 1.318 57.419 56.100 0.001 0.000 0.989 51 R CB -0.722 29.589 30.300 0.020 0.000 0.876 51 R HN 0.317 nan 8.270 nan 0.000 0.457 52 D N 1.538 121.915 120.400 -0.038 0.000 2.092 52 D HA -0.156 4.484 4.640 0.000 0.000 0.193 52 D C 2.015 178.296 176.300 -0.032 0.000 0.994 52 D CA 1.198 55.172 54.000 -0.043 0.000 0.828 52 D CB -0.111 40.633 40.800 -0.093 0.000 0.963 52 D HN 0.224 nan 8.370 nan 0.000 0.450 53 L N 0.854 122.055 121.223 -0.037 0.000 2.017 53 L HA -0.171 4.169 4.340 0.000 0.000 0.208 53 L C 2.481 179.344 176.870 -0.011 0.000 1.073 53 L CA 1.127 55.953 54.840 -0.023 0.000 0.745 53 L CB -0.146 41.900 42.059 -0.021 0.000 0.894 53 L HN -0.014 nan 8.230 nan 0.000 0.432 54 K N 0.025 120.421 120.400 -0.008 0.000 2.059 54 K HA -0.224 4.096 4.320 0.000 0.000 0.212 54 K C 2.029 178.629 176.600 -0.001 0.000 1.050 54 K CA 1.563 57.849 56.287 -0.001 0.000 0.927 54 K CB -0.298 32.203 32.500 0.002 0.000 0.714 54 K HN 0.418 nan 8.250 nan 0.000 0.447 55 R N 0.516 121.014 120.500 -0.002 0.000 2.193 55 R HA -0.002 4.338 4.340 0.000 0.000 0.213 55 R C 2.379 178.677 176.300 -0.002 0.000 1.055 55 R CA 0.399 56.499 56.100 -0.000 0.000 0.995 55 R CB 0.027 30.328 30.300 0.002 0.000 0.893 55 R HN 0.302 nan 8.270 nan 0.000 0.459 56 Q N 0.767 120.564 119.800 -0.006 0.000 1.993 56 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 56 Q C 2.250 178.248 176.000 -0.004 0.000 0.984 56 Q CA 1.200 56.999 55.803 -0.006 0.000 0.837 56 Q CB -0.117 28.615 28.738 -0.011 0.000 0.902 56 Q HN 0.294 nan 8.270 nan 0.000 0.423 57 I N 1.107 121.675 120.570 -0.003 0.000 2.113 57 I HA -0.326 3.844 4.170 0.000 0.000 0.242 57 I C 2.506 178.623 176.117 -0.000 0.000 1.064 57 I CA 1.528 62.827 61.300 -0.001 0.000 1.320 57 I CB -1.531 36.470 38.000 0.000 0.000 1.028 57 I HN 0.118 nan 8.210 nan 0.000 0.406 58 A N 0.926 123.746 122.820 0.000 0.000 1.852 58 A HA -0.292 4.028 4.320 0.000 0.000 0.217 58 A C 2.510 180.094 177.584 0.001 0.000 1.215 58 A CA 2.364 54.402 52.037 0.001 0.000 0.641 58 A CB -0.975 18.026 19.000 0.002 0.000 0.838 58 A HN 0.333 nan 8.150 nan 0.000 0.450 59 R N -0.791 119.710 120.500 0.001 0.000 2.133 59 R HA -0.198 4.142 4.340 0.000 0.000 0.245 59 R C 2.196 178.496 176.300 0.000 0.000 1.137 59 R CA 1.942 58.042 56.100 0.001 0.000 0.947 59 R CB -0.696 29.604 30.300 0.000 0.000 0.865 59 R HN 0.606 nan 8.270 nan 0.000 0.437 60 L N 0.402 121.624 121.223 -0.001 0.000 1.924 60 L HA -0.279 4.061 4.340 0.000 0.000 0.222 60 L C 2.512 179.382 176.870 -0.000 0.000 1.081 60 L CA 1.559 56.399 54.840 -0.001 0.000 0.780 60 L CB -0.796 41.262 42.059 -0.001 0.000 0.891 60 L HN 0.289 nan 8.230 nan 0.000 0.434 61 L N -0.552 120.671 121.223 0.000 0.000 2.230 61 L HA -0.315 4.025 4.340 0.000 0.000 0.217 61 L C 2.574 179.444 176.870 0.001 0.000 1.090 61 L CA 1.542 56.382 54.840 0.001 0.000 0.771 61 L CB -0.612 41.448 42.059 0.001 0.000 0.892 61 L HN 0.443 nan 8.230 nan 0.000 0.438 62 T N -1.228 113.327 114.554 0.001 0.000 2.732 62 T HA -0.141 4.209 4.350 0.000 0.000 0.261 62 T C 1.907 176.607 174.700 0.001 0.000 1.040 62 T CA 1.367 63.468 62.100 0.001 0.000 1.145 62 T CB -0.113 68.756 68.868 0.001 0.000 0.866 62 T HN 0.063 nan 8.240 nan 0.000 0.427 63 V N 2.241 122.156 119.914 0.001 0.000 2.219 63 V HA -0.174 3.946 4.120 0.000 0.000 0.248 63 V C 2.493 178.587 176.094 0.000 0.000 1.053 63 V CA 1.694 63.994 62.300 0.000 0.000 1.009 63 V CB -0.854 30.969 31.823 0.000 0.000 0.636 63 V HN 0.451 nan 8.190 nan 0.000 0.445 64 L N 0.089 121.312 121.223 0.000 0.000 2.085 64 L HA -0.372 3.968 4.340 0.000 0.000 0.218 64 L C 2.273 179.143 176.870 0.000 0.000 1.080 64 L CA 2.831 57.671 54.840 -0.000 0.000 0.776 64 L CB -0.634 41.425 42.059 -0.000 0.000 0.891 64 L HN 0.584 nan 8.230 nan 0.000 0.437 65 N N -0.685 118.015 118.700 0.000 0.000 2.080 65 N HA -0.264 4.476 4.740 0.000 0.000 0.189 65 N C 1.821 177.332 175.510 0.001 0.000 1.036 65 N CA 1.298 54.348 53.050 0.001 0.000 0.846 65 N CB -0.053 38.434 38.487 0.001 0.000 1.015 65 N HN 0.543 nan 8.380 nan 0.000 0.423 66 E N 0.688 120.888 120.200 0.001 0.000 2.118 66 E HA -0.238 4.112 4.350 0.000 0.000 0.195 66 E C 1.595 178.195 176.600 0.000 0.000 0.992 66 E CA 0.943 57.343 56.400 0.001 0.000 0.804 66 E CB -0.018 29.682 29.700 0.001 0.000 0.741 66 E HN 0.174 nan 8.360 nan 0.000 0.458 67 K N 0.815 121.215 120.400 0.000 0.000 2.057 67 K HA -0.018 4.302 4.320 0.000 0.000 0.207 67 K C 1.390 177.990 176.600 0.000 0.000 1.049 67 K CA 0.691 56.978 56.287 0.000 0.000 0.931 67 K CB -0.103 32.397 32.500 -0.000 0.000 0.714 67 K HN 0.138 nan 8.250 nan 0.000 0.440 68 R N 1.447 121.947 120.500 0.000 0.000 4.902 68 R HA 0.075 4.415 4.340 0.000 0.000 0.201 68 R C -0.012 176.288 176.300 0.000 0.000 2.020 68 R CA 0.218 56.318 56.100 0.000 0.000 1.674 68 R CB -0.086 30.214 30.300 0.000 0.000 1.349 68 R HN 0.085 nan 8.270 nan 0.000 0.813 69 R N 0.232 120.732 120.500 0.000 0.000 2.410 69 R HA -0.018 4.322 4.340 0.000 0.000 0.288 69 R C 0.442 176.742 176.300 0.000 0.000 1.023 69 R CA 0.067 56.167 56.100 0.000 0.000 1.161 69 R CB 0.405 30.705 30.300 0.000 0.000 1.390 69 R HN 0.387 nan 8.270 nan 0.000 0.703 70 Q N -1.789 118.011 119.800 0.000 0.000 2.399 70 Q HA 0.192 4.532 4.340 0.000 0.000 0.205 70 Q C 0.027 176.027 176.000 0.000 0.000 0.733 70 Q CA -0.303 55.501 55.803 0.000 0.000 0.916 70 Q CB 0.267 29.005 28.738 0.000 0.000 1.299 70 Q HN -0.013 nan 8.270 nan 0.000 0.455 71 N N 0.752 119.452 118.700 -0.000 0.000 2.238 71 N HA 0.450 5.190 4.740 0.000 0.000 0.222 71 N C -0.686 174.824 175.510 -0.000 0.000 1.133 71 N CA 0.733 53.782 53.050 -0.000 0.000 0.854 71 N CB 1.713 40.200 38.487 -0.000 0.000 1.041 71 N HN 0.422 nan 8.380 nan 0.000 0.510 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000