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 3kir_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 0.000 176.612 176.600 0.020 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.517 32.500 0.028 0.000 0.000 3 L N 1.698 122.930 121.223 0.015 0.000 2.362 3 L HA 0.019 4.359 4.340 0.000 0.000 0.219 3 L C 1.881 178.757 176.870 0.010 0.000 1.134 3 L CA 1.669 56.516 54.840 0.012 0.000 0.807 3 L CB -0.154 41.911 42.059 0.010 0.000 0.927 3 L HN 0.529 nan 8.230 nan 0.000 0.447 4 S N 0.009 115.715 115.700 0.010 0.000 2.335 4 S HA -0.207 4.263 4.470 0.000 0.000 0.217 4 S C 1.701 176.306 174.600 0.008 0.000 1.032 4 S CA 1.385 59.590 58.200 0.008 0.000 0.985 4 S CB -0.167 63.037 63.200 0.008 0.000 0.896 4 S HN 0.522 nan 8.310 nan 0.000 0.445 5 E N 0.347 120.553 120.200 0.010 0.000 2.219 5 E HA -0.132 4.218 4.350 0.000 0.000 0.198 5 E C 2.033 178.638 176.600 0.008 0.000 0.998 5 E CA 1.329 57.735 56.400 0.009 0.000 0.818 5 E CB -0.326 29.381 29.700 0.012 0.000 0.741 5 E HN 0.385 nan 8.360 nan 0.000 0.477 6 V N 1.879 121.798 119.914 0.010 0.000 2.214 6 V HA -0.340 3.780 4.120 0.000 0.000 0.244 6 V C 2.414 178.511 176.094 0.006 0.000 1.045 6 V CA 2.425 64.730 62.300 0.009 0.000 0.993 6 V CB -0.789 31.040 31.823 0.010 0.000 0.633 6 V HN 0.357 nan 8.190 nan 0.000 0.449 7 R N 1.019 121.522 120.500 0.006 0.000 2.204 7 R HA -0.257 4.083 4.340 0.000 0.000 0.253 7 R C 2.036 178.339 176.300 0.004 0.000 1.172 7 R CA 2.034 58.137 56.100 0.005 0.000 0.994 7 R CB -0.633 29.669 30.300 0.005 0.000 0.874 7 R HN 0.476 nan 8.270 nan 0.000 0.462 8 K N 0.894 121.297 120.400 0.004 0.000 2.031 8 K HA -0.109 4.211 4.320 0.000 0.000 0.205 8 K C 2.298 178.900 176.600 0.003 0.000 1.049 8 K CA 1.707 57.996 56.287 0.003 0.000 0.939 8 K CB -0.109 32.393 32.500 0.004 0.000 0.717 8 K HN 0.360 nan 8.250 nan 0.000 0.438 9 Q N 0.932 120.734 119.800 0.003 0.000 2.112 9 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 9 Q C 2.205 178.206 176.000 0.002 0.000 0.987 9 Q CA 1.349 57.153 55.803 0.002 0.000 0.858 9 Q CB -0.232 28.507 28.738 0.002 0.000 0.905 9 Q HN 0.287 nan 8.270 nan 0.000 0.420 10 L N 0.580 121.805 121.223 0.002 0.000 1.937 10 L HA -0.237 4.103 4.340 0.000 0.000 0.213 10 L C 2.320 179.191 176.870 0.002 0.000 1.077 10 L CA 1.430 56.271 54.840 0.002 0.000 0.758 10 L CB -0.620 41.440 42.059 0.003 0.000 0.888 10 L HN 0.273 nan 8.230 nan 0.000 0.433 11 E N -0.300 119.901 120.200 0.002 0.000 2.196 11 E HA -0.334 4.016 4.350 0.000 0.000 0.222 11 E C 2.030 178.631 176.600 0.001 0.000 1.072 11 E CA 2.141 58.542 56.400 0.002 0.000 0.902 11 E CB -0.177 29.524 29.700 0.002 0.000 0.780 11 E HN 0.501 nan 8.360 nan 0.000 0.467 12 E N -0.115 120.086 120.200 0.001 0.000 2.001 12 E HA -0.150 4.200 4.350 0.000 0.000 0.193 12 E C 2.217 178.818 176.600 0.000 0.000 0.994 12 E CA 0.768 57.168 56.400 0.001 0.000 0.815 12 E CB -0.250 29.450 29.700 0.000 0.000 0.770 12 E HN 0.246 nan 8.360 nan 0.000 0.453 13 A N 2.155 124.975 122.820 0.000 0.000 1.927 13 A HA -0.251 4.069 4.320 0.000 0.000 0.220 13 A C 2.048 179.632 177.584 0.000 0.000 1.185 13 A CA 1.523 53.560 52.037 -0.000 0.000 0.639 13 A CB -0.638 18.362 19.000 0.000 0.000 0.820 13 A HN 0.109 nan 8.150 nan 0.000 0.451 14 R N 0.209 120.710 120.500 0.001 0.000 2.185 14 R HA -0.171 4.169 4.340 0.000 0.000 0.247 14 R C 0.823 177.123 176.300 0.000 0.000 1.159 14 R CA 1.784 57.885 56.100 0.001 0.000 0.988 14 R CB -0.476 29.825 30.300 0.001 0.000 0.871 14 R HN 0.869 nan 8.270 nan 0.000 0.458 15 K N -0.064 120.336 120.400 0.000 0.000 3.010 15 K HA 0.243 4.563 4.320 0.000 0.000 0.211 15 K C 0.474 177.074 176.600 -0.000 0.000 1.146 15 K CA -0.110 56.178 56.287 0.000 0.000 1.070 15 K CB 0.289 32.789 32.500 0.000 0.000 0.908 15 K HN -0.000 nan 8.250 nan 0.000 0.463 16 L N 1.793 123.015 121.223 -0.000 0.000 3.017 16 L HA 0.114 4.454 4.340 0.000 0.000 0.255 16 L C -0.502 176.367 176.870 -0.001 0.000 1.247 16 L CA -0.458 54.382 54.840 -0.001 0.000 1.038 16 L CB 0.108 42.167 42.059 -0.001 0.000 1.380 16 L HN 0.681 nan 8.230 nan 0.000 0.548 17 S N -1.044 114.656 115.700 -0.001 0.000 3.535 17 S HA -0.134 4.336 4.470 0.000 0.000 0.851 17 S C -1.673 172.927 174.600 -0.001 0.000 1.248 17 S CA -0.222 57.977 58.200 -0.001 0.000 0.856 17 S CB -1.242 61.957 63.200 -0.001 0.000 0.517 17 S HN 0.234 nan 8.310 nan 0.000 0.312 18 P HA -0.203 nan 4.420 nan 0.000 0.201 18 P C 1.868 179.167 177.300 -0.001 0.000 1.046 18 P CA 2.166 65.266 63.100 -0.001 0.000 0.942 18 P CB -0.756 30.944 31.700 -0.001 0.000 0.733 19 V N 0.708 120.621 119.914 -0.001 0.000 2.230 19 V HA -0.338 3.782 4.120 0.000 0.000 0.256 19 V C 2.695 178.788 176.094 -0.002 0.000 1.064 19 V CA 3.051 65.350 62.300 -0.001 0.000 1.050 19 V CB -2.422 29.400 31.823 -0.002 0.000 0.666 19 V HN 0.186 nan 8.190 nan 0.000 0.457 20 E N 0.488 120.687 120.200 -0.002 0.000 2.200 20 E HA -0.284 4.066 4.350 0.000 0.000 0.211 20 E C 1.884 178.483 176.600 -0.002 0.000 1.048 20 E CA 2.385 58.784 56.400 -0.002 0.000 0.851 20 E CB -0.557 29.142 29.700 -0.002 0.000 0.747 20 E HN 0.642 nan 8.360 nan 0.000 0.462 21 L N 0.072 121.294 121.223 -0.002 0.000 1.994 21 L HA -0.207 4.133 4.340 0.000 0.000 0.208 21 L C 2.581 179.449 176.870 -0.002 0.000 1.071 21 L CA 1.934 56.773 54.840 -0.002 0.000 0.745 21 L CB -0.463 41.595 42.059 -0.001 0.000 0.892 21 L HN 0.266 nan 8.230 nan 0.000 0.431 22 E N -0.124 120.075 120.200 -0.002 0.000 2.065 22 E HA -0.316 4.034 4.350 0.000 0.000 0.201 22 E C 2.144 178.742 176.600 -0.003 0.000 1.016 22 E CA 1.515 57.913 56.400 -0.002 0.000 0.818 22 E CB -0.132 29.567 29.700 -0.002 0.000 0.749 22 E HN 0.364 nan 8.360 nan 0.000 0.453 23 K N 0.390 120.788 120.400 -0.003 0.000 2.015 23 K HA -0.251 4.069 4.320 0.000 0.000 0.220 23 K C 2.255 178.852 176.600 -0.005 0.000 1.055 23 K CA 1.644 57.928 56.287 -0.004 0.000 0.951 23 K CB -0.471 32.026 32.500 -0.004 0.000 0.725 23 K HN 0.037 nan 8.250 nan 0.000 0.449 24 L N 1.295 122.515 121.223 -0.005 0.000 2.043 24 L HA -0.211 4.129 4.340 0.000 0.000 0.212 24 L C 2.112 178.979 176.870 -0.005 0.000 1.075 24 L CA 1.532 56.368 54.840 -0.005 0.000 0.752 24 L CB -0.555 41.501 42.059 -0.004 0.000 0.891 24 L HN 0.031 nan 8.230 nan 0.000 0.432 25 V N 0.073 119.984 119.914 -0.004 0.000 2.231 25 V HA -0.379 3.741 4.120 0.000 0.000 0.248 25 V C 2.709 178.801 176.094 -0.004 0.000 1.054 25 V CA 2.442 64.740 62.300 -0.003 0.000 1.015 25 V CB -0.692 31.130 31.823 -0.002 0.000 0.638 25 V HN 0.491 nan 8.190 nan 0.000 0.444 26 R N -0.184 120.313 120.500 -0.004 0.000 2.103 26 R HA -0.214 4.126 4.340 0.000 0.000 0.242 26 R C 2.267 178.562 176.300 -0.009 0.000 1.142 26 R CA 1.946 58.042 56.100 -0.006 0.000 0.960 26 R CB -0.409 29.888 30.300 -0.006 0.000 0.858 26 R HN 0.665 nan 8.270 nan 0.000 0.439 27 E N 0.358 120.552 120.200 -0.009 0.000 2.106 27 E HA -0.142 4.208 4.350 0.000 0.000 0.192 27 E C 1.844 178.437 176.600 -0.012 0.000 0.984 27 E CA 0.741 57.134 56.400 -0.012 0.000 0.806 27 E CB 0.075 29.768 29.700 -0.011 0.000 0.750 27 E HN 0.154 nan 8.360 nan 0.000 0.458 28 K N 0.930 121.325 120.400 -0.009 0.000 2.217 28 K HA -0.045 4.275 4.320 0.000 0.000 0.202 28 K C 1.879 178.475 176.600 -0.007 0.000 1.051 28 K CA 0.674 56.956 56.287 -0.009 0.000 0.952 28 K CB 0.003 32.499 32.500 -0.007 0.000 0.736 28 K HN 0.017 nan 8.250 nan 0.000 0.453 29 K N 0.641 121.038 120.400 -0.005 0.000 2.097 29 K HA -0.120 4.200 4.320 0.000 0.000 0.205 29 K C 2.117 178.716 176.600 -0.002 0.000 1.050 29 K CA 0.865 57.151 56.287 -0.001 0.000 0.938 29 K CB -0.152 32.349 32.500 0.001 0.000 0.718 29 K HN 0.179 nan 8.250 nan 0.000 0.442 30 R N 1.806 122.300 120.500 -0.011 0.000 2.115 30 R HA -0.075 4.265 4.340 0.000 0.000 0.230 30 R C 1.558 177.844 176.300 -0.024 0.000 1.111 30 R CA 1.171 57.258 56.100 -0.022 0.000 0.976 30 R CB 0.061 30.342 30.300 -0.032 0.000 0.870 30 R HN 0.189 nan 8.270 nan 0.000 0.445 31 E N 0.621 120.810 120.200 -0.018 0.000 2.268 31 E HA -0.176 4.174 4.350 0.000 0.000 0.195 31 E C 1.916 178.512 176.600 -0.006 0.000 0.995 31 E CA 0.748 57.137 56.400 -0.017 0.000 0.836 31 E CB 0.014 29.703 29.700 -0.018 0.000 0.763 31 E HN 0.423 nan 8.360 nan 0.000 0.491 32 L N 0.487 121.712 121.223 0.003 0.000 2.102 32 L HA -0.032 4.308 4.340 0.000 0.000 0.202 32 L C 2.571 179.469 176.870 0.047 0.000 1.076 32 L CA 0.596 55.446 54.840 0.017 0.000 0.761 32 L CB -0.063 42.005 42.059 0.015 0.000 0.921 32 L HN 0.138 nan 8.230 nan 0.000 0.444 33 M N -0.460 119.171 119.600 0.051 0.000 2.202 33 M HA -0.285 4.195 4.480 0.000 0.000 0.262 33 M C 1.948 178.322 176.300 0.123 0.000 1.063 33 M CA 1.860 57.226 55.300 0.110 0.000 1.097 33 M CB -0.010 32.624 32.600 0.055 0.000 1.382 33 M HN 0.217 nan 8.290 nan 0.000 0.413 34 E N 0.673 120.883 120.200 0.017 0.000 2.023 34 E HA -0.191 4.159 4.350 0.000 0.000 0.196 34 E C 1.797 178.443 176.600 0.076 0.000 1.003 34 E CA 1.885 58.278 56.400 -0.010 0.000 0.809 34 E CB -0.548 29.135 29.700 -0.029 0.000 0.755 34 E HN 0.592 nan 8.360 nan 0.000 0.449 35 L N 0.096 121.354 121.223 0.058 0.000 1.971 35 L HA -0.260 4.080 4.340 0.000 0.000 0.215 35 L C 2.701 179.627 176.870 0.094 0.000 1.072 35 L CA 1.810 56.683 54.840 0.056 0.000 0.758 35 L CB -0.474 41.597 42.059 0.020 0.000 0.889 35 L HN 0.149 nan 8.230 nan 0.000 0.433 36 R N -0.931 119.638 120.500 0.114 0.000 2.119 36 R HA -0.226 4.114 4.340 0.000 0.000 0.246 36 R C 2.270 178.631 176.300 0.102 0.000 1.146 36 R CA 1.831 57.988 56.100 0.095 0.000 0.962 36 R CB -0.608 29.748 30.300 0.093 0.000 0.863 36 R HN 0.187 nan 8.270 nan 0.000 0.442 37 F N 1.399 121.346 119.950 -0.006 0.000 2.046 37 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 37 F C 2.731 178.528 175.800 -0.004 0.000 1.123 37 F CA 1.584 59.581 58.000 -0.005 0.000 1.199 37 F CB -0.491 38.506 39.000 -0.005 0.000 0.972 37 F HN 0.025 nan 8.300 nan 0.000 0.474 38 Q N -0.404 119.515 119.800 0.198 0.000 2.226 38 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 38 Q C 2.425 178.458 176.000 0.056 0.000 0.975 38 Q CA 1.184 57.049 55.803 0.103 0.000 0.866 38 Q CB -0.490 28.292 28.738 0.074 0.000 0.915 38 Q HN 0.465 nan 8.270 nan 0.000 0.440 39 A N 1.406 124.254 122.820 0.048 0.000 1.877 39 A HA -0.199 4.121 4.320 0.000 0.000 0.216 39 A C 2.353 179.935 177.584 -0.003 0.000 1.186 39 A CA 1.942 53.990 52.037 0.019 0.000 0.620 39 A CB -0.598 18.411 19.000 0.015 0.000 0.822 39 A HN 0.468 nan 8.150 nan 0.000 0.443 40 S N 0.701 116.383 115.700 -0.031 0.000 2.387 40 S HA -0.122 4.348 4.470 0.000 0.000 0.226 40 S C 1.849 176.423 174.600 -0.043 0.000 1.026 40 S CA 1.086 59.249 58.200 -0.061 0.000 0.972 40 S CB -1.034 62.086 63.200 -0.133 0.000 0.814 40 S HN 0.895 nan 8.310 nan 0.000 0.477 41 I N -0.542 120.015 120.570 -0.021 0.000 2.850 41 I HA 0.272 4.442 4.170 0.000 0.000 0.266 41 I C 1.588 177.707 176.117 0.003 0.000 1.257 41 I CA 0.702 62.001 61.300 -0.001 0.000 1.465 41 I CB -0.934 37.086 38.000 0.034 0.000 1.091 41 I HN 0.509 nan 8.210 nan 0.000 0.467 42 G N 0.657 109.458 108.800 0.002 0.000 3.185 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 42 G C -0.136 174.771 174.900 0.012 0.000 1.754 42 G CA 0.027 45.130 45.100 0.004 0.000 1.225 42 G HN 0.529 nan 8.290 nan 0.000 0.539 43 Q N 0.650 120.459 119.800 0.014 0.000 2.479 43 Q HA 0.544 4.884 4.340 0.000 0.000 0.267 43 Q C 0.391 176.404 176.000 0.022 0.000 1.071 43 Q CA 0.483 56.296 55.803 0.017 0.000 0.935 43 Q CB 0.390 29.137 28.738 0.015 0.000 1.295 43 Q HN 0.970 nan 8.270 nan 0.000 0.476 44 L N 1.603 122.839 121.223 0.022 0.000 3.052 44 L HA -0.267 4.074 4.340 0.000 0.000 0.652 44 L C -1.151 175.735 176.870 0.026 0.000 1.019 44 L CA 0.463 55.317 54.840 0.024 0.000 1.317 44 L CB -1.811 40.261 42.059 0.023 0.000 1.728 44 L HN 0.926 nan 8.230 nan 0.000 0.839 45 S N 1.713 117.429 115.700 0.027 0.000 2.815 45 S HA 0.315 4.785 4.470 0.000 0.000 0.307 45 S C -1.206 173.415 174.600 0.035 0.000 0.710 45 S CA -1.241 56.974 58.200 0.025 0.000 0.706 45 S CB 1.250 64.465 63.200 0.025 0.000 0.933 45 S HN 0.391 nan 8.310 nan 0.000 0.561 46 Q N 3.182 123.010 119.800 0.047 0.000 2.464 46 Q HA 0.442 4.782 4.340 0.000 0.000 0.256 46 Q C 0.679 176.766 176.000 0.144 0.000 1.020 46 Q CA -0.570 55.288 55.803 0.091 0.000 0.716 46 Q CB 0.952 29.761 28.738 0.118 0.000 1.230 46 Q HN 0.770 nan 8.270 nan 0.000 0.494 47 N N 2.407 121.169 118.700 0.104 0.000 1.012 47 N HA -0.375 4.365 4.740 0.000 0.000 0.141 47 N C 1.354 176.929 175.510 0.107 0.000 0.475 47 N CA 2.177 55.294 53.050 0.111 0.000 0.883 47 N CB -1.180 37.382 38.487 0.125 0.000 1.501 47 N HN 0.925 nan 8.380 nan 0.000 0.552 48 H N 1.440 120.513 119.070 0.006 0.000 2.316 48 H HA -0.314 4.242 4.556 0.000 0.000 0.249 48 H C 1.496 176.829 175.328 0.008 0.000 1.182 48 H CA 2.895 58.946 56.048 0.006 0.000 1.193 48 H CB -1.141 28.624 29.762 0.005 0.000 1.517 48 H HN 0.682 nan 8.280 nan 0.000 0.544 49 K N 0.737 120.672 120.400 -0.775 0.000 2.127 49 K HA -0.176 4.144 4.320 0.000 0.000 0.212 49 K C 2.692 179.165 176.600 -0.211 0.000 1.050 49 K CA 2.488 58.453 56.287 -0.536 0.000 0.929 49 K CB -0.184 32.105 32.500 -0.351 0.000 0.715 49 K HN 0.464 nan 8.250 nan 0.000 0.457 50 I N 0.950 121.451 120.570 -0.116 0.000 2.185 50 I HA -0.219 3.951 4.170 0.000 0.000 0.235 50 I C 2.635 178.733 176.117 -0.032 0.000 1.069 50 I CA 1.091 62.360 61.300 -0.051 0.000 1.354 50 I CB -0.589 37.399 38.000 -0.019 0.000 1.093 50 I HN 0.142 nan 8.210 nan 0.000 0.411 51 R N 1.280 121.774 120.500 -0.011 0.000 2.154 51 R HA -0.226 4.114 4.340 0.000 0.000 0.248 51 R C 1.542 177.842 176.300 0.000 0.000 1.155 51 R CA 2.048 58.151 56.100 0.004 0.000 0.979 51 R CB -0.933 29.380 30.300 0.023 0.000 0.869 51 R HN 0.426 nan 8.270 nan 0.000 0.452 52 D N 0.891 121.282 120.400 -0.015 0.000 2.117 52 D HA -0.127 4.513 4.640 0.000 0.000 0.197 52 D C 1.960 178.246 176.300 -0.022 0.000 0.987 52 D CA 1.248 55.239 54.000 -0.016 0.000 0.829 52 D CB 0.005 40.773 40.800 -0.053 0.000 0.961 52 D HN 0.248 nan 8.370 nan 0.000 0.460 53 L N 1.059 122.260 121.223 -0.037 0.000 2.044 53 L HA -0.142 4.198 4.340 0.000 0.000 0.205 53 L C 2.426 179.288 176.870 -0.013 0.000 1.075 53 L CA 1.200 56.025 54.840 -0.026 0.000 0.747 53 L CB -0.212 41.828 42.059 -0.032 0.000 0.903 53 L HN -0.074 nan 8.230 nan 0.000 0.435 54 K N -0.135 120.259 120.400 -0.010 0.000 2.015 54 K HA -0.295 4.025 4.320 0.000 0.000 0.216 54 K C 2.111 178.711 176.600 0.000 0.000 1.052 54 K CA 2.183 58.469 56.287 -0.002 0.000 0.937 54 K CB -0.106 32.395 32.500 0.001 0.000 0.719 54 K HN 0.100 nan 8.250 nan 0.000 0.446 55 R N 0.803 121.304 120.500 0.002 0.000 2.139 55 R HA -0.162 4.178 4.340 0.000 0.000 0.243 55 R C 2.298 178.600 176.300 0.003 0.000 1.145 55 R CA 1.711 57.814 56.100 0.004 0.000 0.976 55 R CB -0.154 30.151 30.300 0.008 0.000 0.866 55 R HN 0.389 nan 8.270 nan 0.000 0.449 56 Q N -0.346 119.454 119.800 0.000 0.000 2.050 56 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 56 Q C 1.982 177.981 176.000 -0.000 0.000 0.980 56 Q CA 1.269 57.071 55.803 -0.000 0.000 0.840 56 Q CB -0.136 28.600 28.738 -0.003 0.000 0.898 56 Q HN 0.295 nan 8.270 nan 0.000 0.424 57 I N 1.178 121.747 120.570 -0.001 0.000 2.185 57 I HA -0.335 3.835 4.170 0.000 0.000 0.246 57 I C 2.363 178.480 176.117 0.001 0.000 1.088 57 I CA 1.555 62.855 61.300 -0.000 0.000 1.347 57 I CB -1.658 36.342 38.000 0.001 0.000 1.041 57 I HN 0.160 nan 8.210 nan 0.000 0.415 58 A N 1.341 124.163 122.820 0.002 0.000 1.827 58 A HA -0.233 4.087 4.320 0.000 0.000 0.215 58 A C 2.466 180.051 177.584 0.002 0.000 1.212 58 A CA 1.936 53.975 52.037 0.002 0.000 0.624 58 A CB -0.967 18.035 19.000 0.003 0.000 0.853 58 A HN 0.298 nan 8.150 nan 0.000 0.450 59 R N -0.673 119.828 120.500 0.002 0.000 2.227 59 R HA -0.252 4.088 4.340 0.000 0.000 0.259 59 R C 2.117 178.418 176.300 0.002 0.000 1.139 59 R CA 2.029 58.130 56.100 0.002 0.000 0.969 59 R CB -0.906 29.395 30.300 0.003 0.000 0.903 59 R HN 0.602 nan 8.270 nan 0.000 0.452 60 L N 0.261 121.484 121.223 0.001 0.000 1.976 60 L HA -0.212 4.128 4.340 0.000 0.000 0.209 60 L C 2.560 179.430 176.870 0.001 0.000 1.071 60 L CA 1.430 56.270 54.840 0.000 0.000 0.746 60 L CB -0.708 41.351 42.059 -0.000 0.000 0.890 60 L HN 0.213 nan 8.230 nan 0.000 0.432 61 L N -0.400 120.823 121.223 0.001 0.000 2.021 61 L HA -0.268 4.072 4.340 0.000 0.000 0.215 61 L C 2.687 179.557 176.870 0.001 0.000 1.074 61 L CA 1.828 56.668 54.840 0.001 0.000 0.760 61 L CB -1.119 40.941 42.059 0.001 0.000 0.889 61 L HN 0.331 nan 8.230 nan 0.000 0.433 62 T N -0.511 114.044 114.554 0.002 0.000 2.597 62 T HA -0.237 4.113 4.350 0.000 0.000 0.267 62 T C 1.928 176.629 174.700 0.001 0.000 1.053 62 T CA 1.936 64.037 62.100 0.002 0.000 1.165 62 T CB -0.484 68.386 68.868 0.002 0.000 0.863 62 T HN 0.101 nan 8.240 nan 0.000 0.427 63 V N 1.455 121.370 119.914 0.001 0.000 2.295 63 V HA -0.112 4.008 4.120 0.000 0.000 0.246 63 V C 2.471 178.565 176.094 0.001 0.000 1.049 63 V CA 1.394 63.695 62.300 0.001 0.000 1.024 63 V CB -0.768 31.056 31.823 0.001 0.000 0.648 63 V HN 0.413 nan 8.190 nan 0.000 0.447 64 L N 0.030 121.253 121.223 0.001 0.000 2.137 64 L HA -0.292 4.048 4.340 0.000 0.000 0.213 64 L C 2.239 179.110 176.870 0.001 0.000 1.085 64 L CA 2.038 56.878 54.840 0.000 0.000 0.760 64 L CB -0.310 41.749 42.059 0.000 0.000 0.893 64 L HN 0.450 nan 8.230 nan 0.000 0.434 65 N N -0.332 118.368 118.700 0.001 0.000 2.220 65 N HA -0.174 4.566 4.740 0.000 0.000 0.182 65 N C 1.510 177.021 175.510 0.001 0.000 1.023 65 N CA 1.227 54.278 53.050 0.001 0.000 0.856 65 N CB 0.022 38.509 38.487 0.001 0.000 0.997 65 N HN 0.453 nan 8.380 nan 0.000 0.429 66 E N 0.079 120.280 120.200 0.001 0.000 2.463 66 E HA -0.127 4.223 4.350 0.000 0.000 0.201 66 E C 1.049 177.650 176.600 0.001 0.000 1.045 66 E CA 0.741 57.142 56.400 0.001 0.000 0.872 66 E CB 0.120 29.821 29.700 0.001 0.000 0.797 66 E HN 0.185 nan 8.360 nan 0.000 0.538 67 K N 0.925 121.325 120.400 0.001 0.000 2.102 67 K HA 0.085 4.405 4.320 0.000 0.000 0.206 67 K C 2.055 178.656 176.600 0.000 0.000 1.031 67 K CA 0.386 56.673 56.287 0.000 0.000 0.962 67 K CB -0.198 32.302 32.500 0.000 0.000 0.811 67 K HN 0.036 nan 8.250 nan 0.000 0.453 68 R N 1.337 121.837 120.500 0.000 0.000 2.174 68 R HA -0.145 4.195 4.340 0.000 0.000 0.253 68 R C 1.353 177.653 176.300 0.000 0.000 1.165 68 R CA 0.980 57.081 56.100 0.000 0.000 0.984 68 R CB -0.817 29.483 30.300 0.000 0.000 0.873 68 R HN 0.213 nan 8.270 nan 0.000 0.456 69 R N 2.133 122.633 120.500 0.001 0.000 4.624 69 R HA -0.013 4.327 4.340 0.000 0.000 0.214 69 R C 0.320 176.620 176.300 0.001 0.000 2.026 69 R CA 0.228 56.328 56.100 0.001 0.000 1.676 69 R CB -0.249 30.051 30.300 0.001 0.000 1.291 69 R HN 0.478 nan 8.270 nan 0.000 0.739 70 Q N -2.247 117.554 119.800 0.000 0.000 1.628 70 Q HA 0.057 4.397 4.340 0.000 0.000 0.141 70 Q C -0.784 175.217 176.000 0.000 0.000 0.629 70 Q CA -0.241 55.562 55.803 0.000 0.000 0.789 70 Q CB -0.516 28.222 28.738 0.000 0.000 1.258 70 Q HN 0.134 nan 8.270 nan 0.000 0.323 71 N N 0.828 119.528 118.700 0.000 0.000 2.685 71 N HA 0.363 5.103 4.740 0.000 0.000 0.245 71 N C 0.443 175.953 175.510 0.000 0.000 1.596 71 N CA 0.374 53.424 53.050 0.000 0.000 1.442 71 N CB -0.456 38.031 38.487 0.000 0.000 0.812 71 N HN 0.258 nan 8.380 nan 0.000 1.010 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