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 2wrr_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 0.000 176.610 176.600 0.017 0.000 0.000 2 K CA 0.000 56.300 56.287 0.023 0.000 0.000 2 K CB 0.000 32.520 32.500 0.033 0.000 0.000 3 L N 0.068 121.299 121.223 0.013 0.000 2.116 3 L HA 0.129 4.469 4.340 -0.000 0.000 0.200 3 L C 1.194 178.069 176.870 0.009 0.000 1.084 3 L CA 1.467 56.314 54.840 0.010 0.000 0.766 3 L CB -0.315 41.749 42.059 0.009 0.000 0.930 3 L HN 0.144 nan 8.230 nan 0.000 0.453 4 S N 0.842 116.547 115.700 0.008 0.000 2.392 4 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 4 S C 1.506 176.111 174.600 0.007 0.000 1.041 4 S CA 2.027 60.231 58.200 0.007 0.000 1.026 4 S CB -0.579 62.625 63.200 0.006 0.000 0.845 4 S HN 0.661 nan 8.310 nan 0.000 0.465 5 E N 1.051 121.256 120.200 0.008 0.000 2.268 5 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 5 E C 1.730 178.335 176.600 0.008 0.000 0.995 5 E CA 0.907 57.312 56.400 0.008 0.000 0.836 5 E CB -0.469 29.237 29.700 0.010 0.000 0.763 5 E HN 0.332 nan 8.360 nan 0.000 0.491 6 V N 1.920 121.839 119.914 0.008 0.000 2.343 6 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 6 V C 2.388 178.485 176.094 0.006 0.000 1.051 6 V CA 2.304 64.608 62.300 0.007 0.000 1.036 6 V CB -0.672 31.156 31.823 0.008 0.000 0.654 6 V HN 0.277 nan 8.190 nan 0.000 0.451 7 R N 0.833 121.336 120.500 0.005 0.000 2.112 7 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 7 R C 2.273 178.576 176.300 0.004 0.000 1.137 7 R CA 1.920 58.022 56.100 0.004 0.000 0.944 7 R CB -0.534 29.768 30.300 0.004 0.000 0.857 7 R HN 0.465 nan 8.270 nan 0.000 0.435 8 K N 0.269 120.671 120.400 0.004 0.000 2.296 8 K HA -0.080 4.240 4.320 -0.000 0.000 0.200 8 K C 2.100 178.702 176.600 0.004 0.000 1.048 8 K CA 0.744 57.033 56.287 0.004 0.000 0.966 8 K CB 0.107 32.609 32.500 0.004 0.000 0.754 8 K HN 0.099 nan 8.250 nan 0.000 0.466 9 Q N 0.791 120.593 119.800 0.004 0.000 2.172 9 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 9 Q C 1.688 177.690 176.000 0.004 0.000 0.964 9 Q CA 0.845 56.651 55.803 0.004 0.000 0.855 9 Q CB 0.215 28.956 28.738 0.005 0.000 0.918 9 Q HN 0.237 nan 8.270 nan 0.000 0.444 10 L N -0.493 120.732 121.223 0.004 0.000 2.477 10 L HA 0.025 4.365 4.340 -0.000 0.000 0.220 10 L C 1.500 178.372 176.870 0.003 0.000 1.106 10 L CA 0.455 55.297 54.840 0.003 0.000 0.851 10 L CB 0.195 42.256 42.059 0.003 0.000 0.994 10 L HN 0.218 nan 8.230 nan 0.000 0.462 11 E N -0.106 120.096 120.200 0.003 0.000 2.033 11 E HA -0.197 4.153 4.350 -0.000 0.000 0.189 11 E C 1.743 178.344 176.600 0.002 0.000 0.979 11 E CA 0.883 57.285 56.400 0.002 0.000 0.802 11 E CB 0.076 29.777 29.700 0.002 0.000 0.763 11 E HN 0.447 nan 8.360 nan 0.000 0.449 12 E N 0.438 120.639 120.200 0.002 0.000 2.171 12 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 12 E C 1.858 178.459 176.600 0.002 0.000 0.997 12 E CA 0.981 57.382 56.400 0.002 0.000 0.810 12 E CB -0.046 29.656 29.700 0.002 0.000 0.738 12 E HN 0.194 nan 8.360 nan 0.000 0.467 13 A N 0.713 123.534 122.820 0.002 0.000 1.903 13 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 13 A C 1.976 179.561 177.584 0.002 0.000 1.185 13 A CA 0.519 52.557 52.037 0.002 0.000 0.628 13 A CB -0.089 18.912 19.000 0.002 0.000 0.830 13 A HN -0.002 nan 8.150 nan 0.000 0.446 14 R N 0.024 120.525 120.500 0.002 0.000 2.328 14 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 14 R C 1.287 177.588 176.300 0.002 0.000 1.056 14 R CA 1.394 57.495 56.100 0.002 0.000 1.016 14 R CB -0.030 30.271 30.300 0.002 0.000 0.872 14 R HN 0.705 nan 8.270 nan 0.000 0.471 15 K N -0.960 119.441 120.400 0.001 0.000 2.402 15 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 15 K C -0.048 176.552 176.600 0.001 0.000 1.056 15 K CA -0.128 56.160 56.287 0.001 0.000 1.069 15 K CB 0.530 33.031 32.500 0.001 0.000 0.888 15 K HN 0.020 nan 8.250 nan 0.000 0.546 16 L N 4.017 125.241 121.223 0.001 0.000 2.399 16 L HA 0.099 4.439 4.340 -0.000 0.000 0.257 16 L C -0.402 176.468 176.870 0.001 0.000 1.236 16 L CA -0.376 54.465 54.840 0.001 0.000 1.144 16 L CB -0.025 42.035 42.059 0.001 0.000 1.379 16 L HN 0.342 nan 8.230 nan 0.000 0.414 17 S N 2.078 117.778 115.700 0.001 0.000 3.305 17 S HA -0.177 4.293 4.470 -0.000 0.000 0.405 17 S C -1.401 173.200 174.600 0.001 0.000 1.158 17 S CA -0.476 57.724 58.200 0.001 0.000 0.897 17 S CB -0.610 62.590 63.200 0.000 0.000 0.695 17 S HN 0.467 nan 8.310 nan 0.000 0.419 18 P HA -0.162 nan 4.420 nan 0.000 0.201 18 P C 1.605 178.905 177.300 0.001 0.000 1.046 18 P CA 1.399 64.499 63.100 0.001 0.000 0.942 18 P CB -0.421 31.279 31.700 0.001 0.000 0.733 19 V N 0.737 120.651 119.914 0.001 0.000 2.363 19 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 19 V C 2.890 178.984 176.094 0.001 0.000 1.074 19 V CA 2.580 64.880 62.300 0.001 0.000 1.069 19 V CB -1.647 30.177 31.823 0.001 0.000 0.659 19 V HN 0.302 nan 8.190 nan 0.000 0.455 20 E N 0.659 120.860 120.200 0.001 0.000 2.023 20 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 20 E C 2.140 178.741 176.600 0.001 0.000 1.003 20 E CA 2.048 58.448 56.400 0.000 0.000 0.809 20 E CB -0.634 29.067 29.700 0.000 0.000 0.755 20 E HN 0.500 nan 8.360 nan 0.000 0.449 21 L N 0.586 121.810 121.223 0.001 0.000 2.051 21 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 21 L C 2.268 179.138 176.870 0.002 0.000 1.076 21 L CA 2.187 57.028 54.840 0.001 0.000 0.758 21 L CB -0.400 41.660 42.059 0.002 0.000 0.890 21 L HN 0.354 nan 8.230 nan 0.000 0.433 22 E N -0.426 119.775 120.200 0.002 0.000 2.273 22 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 22 E C 1.695 178.296 176.600 0.002 0.000 1.002 22 E CA 1.117 57.519 56.400 0.002 0.000 0.828 22 E CB -0.033 29.668 29.700 0.002 0.000 0.747 22 E HN 0.562 nan 8.360 nan 0.000 0.491 23 K N 0.209 120.610 120.400 0.001 0.000 2.374 23 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 23 K C 1.864 178.464 176.600 0.000 0.000 1.023 23 K CA -0.121 56.167 56.287 0.001 0.000 1.103 23 K CB 0.407 32.907 32.500 -0.000 0.000 0.848 23 K HN 0.108 nan 8.250 nan 0.000 0.528 24 L N 0.403 121.627 121.223 0.001 0.000 2.102 24 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 24 L C 1.843 178.714 176.870 0.002 0.000 1.076 24 L CA 0.824 55.665 54.840 0.001 0.000 0.761 24 L CB 0.108 42.167 42.059 0.001 0.000 0.921 24 L HN -0.096 nan 8.230 nan 0.000 0.444 25 V N -0.295 119.621 119.914 0.003 0.000 2.346 25 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 25 V C 2.524 178.622 176.094 0.006 0.000 1.037 25 V CA 1.627 63.930 62.300 0.005 0.000 1.029 25 V CB -0.820 31.006 31.823 0.005 0.000 0.663 25 V HN 0.435 nan 8.190 nan 0.000 0.454 26 R N -0.192 120.311 120.500 0.005 0.000 2.226 26 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 26 R C 2.092 178.395 176.300 0.006 0.000 1.161 26 R CA 1.748 57.852 56.100 0.006 0.000 0.997 26 R CB 0.004 30.306 30.300 0.004 0.000 0.870 26 R HN 0.702 nan 8.270 nan 0.000 0.465 27 E N -0.707 119.495 120.200 0.004 0.000 2.045 27 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 27 E C 1.520 178.122 176.600 0.004 0.000 0.953 27 E CA -0.287 56.114 56.400 0.001 0.000 0.859 27 E CB -0.082 29.617 29.700 -0.002 0.000 0.854 27 E HN -0.059 nan 8.360 nan 0.000 0.471 28 K N 1.402 121.804 120.400 0.003 0.000 2.209 28 K HA -0.297 4.023 4.320 -0.000 0.000 0.220 28 K C 1.790 178.397 176.600 0.011 0.000 1.002 28 K CA 1.663 57.953 56.287 0.005 0.000 0.947 28 K CB -0.569 31.934 32.500 0.005 0.000 0.891 28 K HN 0.042 nan 8.250 nan 0.000 0.476 29 K N 0.111 120.521 120.400 0.016 0.000 2.144 29 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 29 K C 2.132 178.755 176.600 0.038 0.000 1.047 29 K CA 1.639 57.943 56.287 0.028 0.000 0.927 29 K CB -0.352 32.164 32.500 0.028 0.000 0.716 29 K HN 0.311 nan 8.250 nan 0.000 0.454 30 R N 1.086 121.600 120.500 0.022 0.000 2.154 30 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 30 R C 1.778 178.084 176.300 0.010 0.000 1.155 30 R CA 1.652 57.758 56.100 0.010 0.000 0.979 30 R CB 0.115 30.408 30.300 -0.012 0.000 0.869 30 R HN 0.251 nan 8.270 nan 0.000 0.452 31 E N -0.250 119.960 120.200 0.017 0.000 2.340 31 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 31 E C 1.872 178.501 176.600 0.048 0.000 0.961 31 E CA 0.067 56.479 56.400 0.019 0.000 0.905 31 E CB 0.106 29.807 29.700 0.001 0.000 0.884 31 E HN 0.368 nan 8.360 nan 0.000 0.491 32 L N 0.958 122.208 121.223 0.045 0.000 2.042 32 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 32 L C 2.377 179.305 176.870 0.095 0.000 1.076 32 L CA 1.127 55.995 54.840 0.047 0.000 0.749 32 L CB -0.101 41.979 42.059 0.034 0.000 0.893 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 M N 0.543 120.223 119.600 0.134 0.000 3.288 33 M HA -0.249 4.231 4.480 -0.000 0.000 0.293 33 M C 1.897 178.451 176.300 0.424 0.000 1.094 33 M CA 2.272 57.746 55.300 0.291 0.000 1.065 33 M CB -0.655 32.081 32.600 0.227 0.000 1.142 33 M HN 0.236 nan 8.290 nan 0.000 0.592 34 E N 0.118 120.426 120.200 0.180 0.000 2.504 34 E HA -0.329 4.021 4.350 -0.000 0.000 0.252 34 E C 1.832 178.578 176.600 0.242 0.000 1.018 34 E CA 3.067 59.463 56.400 -0.007 0.000 1.151 34 E CB -1.261 28.403 29.700 -0.061 0.000 1.081 34 E HN 0.570 nan 8.360 nan 0.000 0.509 35 L N 1.202 122.507 121.223 0.138 0.000 2.082 35 L HA -0.310 4.030 4.340 -0.000 0.000 0.223 35 L C 2.248 179.212 176.870 0.157 0.000 1.086 35 L CA 2.982 57.888 54.840 0.111 0.000 0.793 35 L CB -1.105 40.983 42.059 0.050 0.000 0.896 35 L HN 0.520 nan 8.230 nan 0.000 0.441 36 R N -1.921 118.692 120.500 0.188 0.000 2.339 36 R HA -0.083 4.257 4.340 -0.000 0.000 0.199 36 R C 1.656 177.963 176.300 0.011 0.000 1.018 36 R CA 0.964 57.099 56.100 0.059 0.000 1.036 36 R CB -0.501 29.767 30.300 -0.055 0.000 0.899 36 R HN 0.304 nan 8.270 nan 0.000 0.473 37 F N 1.458 121.403 119.950 -0.008 0.000 2.317 37 F HA 0.129 4.656 4.527 -0.000 0.000 0.290 37 F C 2.470 178.267 175.800 -0.005 0.000 1.075 37 F CA 0.381 58.377 58.000 -0.005 0.000 1.380 37 F CB -0.484 38.513 39.000 -0.005 0.000 1.093 37 F HN -0.102 nan 8.300 nan 0.000 0.524 38 Q N 0.514 120.453 119.800 0.232 0.000 2.152 38 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 38 Q C 2.259 178.304 176.000 0.075 0.000 0.985 38 Q CA 1.729 57.600 55.803 0.114 0.000 0.863 38 Q CB -0.751 28.034 28.738 0.079 0.000 0.904 38 Q HN 0.438 nan 8.270 nan 0.000 0.422 39 A N 0.451 123.310 122.820 0.066 0.000 2.178 39 A HA 0.059 4.379 4.320 -0.000 0.000 0.211 39 A C 2.001 179.597 177.584 0.020 0.000 1.157 39 A CA 0.385 52.443 52.037 0.034 0.000 0.780 39 A CB 0.120 19.134 19.000 0.023 0.000 0.828 39 A HN 0.167 nan 8.150 nan 0.000 0.476 40 S N -0.163 115.549 115.700 0.020 0.000 2.603 40 S HA 0.183 4.653 4.470 -0.000 0.000 0.220 40 S C 1.090 175.698 174.600 0.014 0.000 0.967 40 S CA 0.507 58.704 58.200 -0.005 0.000 0.920 40 S CB -0.660 62.511 63.200 -0.047 0.000 0.773 40 S HN 0.698 nan 8.310 nan 0.000 0.529 41 I N -2.852 117.736 120.570 0.031 0.000 4.701 41 I HA 0.667 4.837 4.170 -0.000 0.000 0.198 41 I C 1.632 177.762 176.117 0.021 0.000 1.312 41 I CA -0.450 60.867 61.300 0.030 0.000 1.480 41 I CB -0.208 37.816 38.000 0.041 0.000 1.461 41 I HN -0.080 nan 8.210 nan 0.000 0.513 42 G N -0.855 107.958 108.800 0.021 0.000 2.921 42 G HA2 0.371 4.331 3.960 -0.000 0.000 0.213 42 G HA3 0.371 4.331 3.960 -0.000 0.000 0.213 42 G C 0.360 175.271 174.900 0.019 0.000 1.143 42 G CA 0.072 45.183 45.100 0.017 0.000 0.764 42 G HN 0.596 nan 8.290 nan 0.000 0.542 43 Q N -2.173 117.640 119.800 0.023 0.000 2.707 43 Q HA 0.592 4.932 4.340 -0.000 0.000 0.307 43 Q C -0.126 175.891 176.000 0.027 0.000 0.934 43 Q CA -0.853 54.964 55.803 0.023 0.000 0.753 43 Q CB 1.954 30.704 28.738 0.020 0.000 1.478 43 Q HN 0.021 nan 8.270 nan 0.000 0.458 44 L N -0.085 121.154 121.223 0.026 0.000 4.586 44 L HA -0.184 4.156 4.340 -0.000 0.000 0.401 44 L C -0.648 176.239 176.870 0.028 0.000 0.854 44 L CA 0.416 55.272 54.840 0.026 0.000 1.918 44 L CB -0.858 41.219 42.059 0.029 0.000 1.631 44 L HN 0.664 nan 8.230 nan 0.000 0.579 45 S N 0.992 116.710 115.700 0.031 0.000 2.523 45 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 45 S C -0.022 174.607 174.600 0.049 0.000 1.281 45 S CA -0.452 57.767 58.200 0.033 0.000 1.050 45 S CB 2.003 65.220 63.200 0.030 0.000 0.937 45 S HN 0.287 nan 8.310 nan 0.000 0.492 46 Q N 2.038 121.870 119.800 0.053 0.000 3.091 46 Q HA 0.183 4.523 4.340 -0.000 0.000 0.203 46 Q C -0.102 175.970 176.000 0.121 0.000 0.768 46 Q CA -0.474 55.405 55.803 0.126 0.000 0.955 46 Q CB 0.687 29.546 28.738 0.201 0.000 1.533 46 Q HN 0.787 nan 8.270 nan 0.000 0.472 47 N N 2.161 120.952 118.700 0.153 0.000 1.867 47 N HA -0.334 4.406 4.740 -0.000 0.000 0.147 47 N C 1.470 177.045 175.510 0.107 0.000 0.702 47 N CA 2.567 55.695 53.050 0.130 0.000 0.836 47 N CB -1.001 37.568 38.487 0.136 0.000 0.873 47 N HN 0.832 nan 8.380 nan 0.000 1.165 48 H N 0.863 119.937 119.070 0.006 0.000 2.297 48 H HA -0.209 4.347 4.556 0.000 0.000 0.277 48 H C 1.456 176.789 175.328 0.008 0.000 1.141 48 H CA 2.279 58.330 56.048 0.006 0.000 1.159 48 H CB -0.936 28.829 29.762 0.006 0.000 1.378 48 H HN 0.241 nan 8.280 nan 0.000 0.482 49 K N 0.506 120.601 120.400 -0.508 0.000 2.280 49 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 49 K C 2.482 179.004 176.600 -0.130 0.000 1.047 49 K CA 0.937 57.047 56.287 -0.295 0.000 0.942 49 K CB -0.215 32.066 32.500 -0.365 0.000 0.739 49 K HN 0.327 nan 8.250 nan 0.000 0.457 50 I N 1.140 121.651 120.570 -0.099 0.000 2.130 50 I HA -0.264 3.906 4.170 -0.000 0.000 0.234 50 I C 2.516 178.624 176.117 -0.016 0.000 1.067 50 I CA 1.409 62.685 61.300 -0.039 0.000 1.339 50 I CB -0.654 37.334 38.000 -0.020 0.000 1.073 50 I HN 0.133 nan 8.210 nan 0.000 0.405 51 R N 0.508 121.007 120.500 -0.002 0.000 2.081 51 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 51 R C 1.753 178.056 176.300 0.005 0.000 1.131 51 R CA 1.738 57.842 56.100 0.006 0.000 0.960 51 R CB -1.127 29.183 30.300 0.017 0.000 0.856 51 R HN 0.277 nan 8.270 nan 0.000 0.436 52 D N 0.787 121.192 120.400 0.007 0.000 2.239 52 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 52 D C 1.804 178.102 176.300 -0.002 0.000 0.993 52 D CA 1.162 55.166 54.000 0.007 0.000 0.874 52 D CB 0.057 40.861 40.800 0.006 0.000 0.922 52 D HN 0.311 nan 8.370 nan 0.000 0.464 53 L N 0.284 121.501 121.223 -0.010 0.000 2.130 53 L HA -0.072 4.268 4.340 -0.000 0.000 0.200 53 L C 2.495 179.365 176.870 -0.000 0.000 1.075 53 L CA 0.583 55.419 54.840 -0.008 0.000 0.768 53 L CB -0.115 41.937 42.059 -0.012 0.000 0.933 53 L HN -0.155 nan 8.230 nan 0.000 0.451 54 K N 0.166 120.566 120.400 0.000 0.000 2.032 54 K HA -0.286 4.034 4.320 -0.000 0.000 0.218 54 K C 2.138 178.739 176.600 0.003 0.000 1.054 54 K CA 2.174 58.462 56.287 0.002 0.000 0.941 54 K CB -0.086 32.414 32.500 0.001 0.000 0.720 54 K HN 0.248 nan 8.250 nan 0.000 0.449 55 R N -0.033 120.469 120.500 0.004 0.000 2.115 55 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 55 R C 2.525 178.828 176.300 0.004 0.000 1.100 55 R CA 0.736 56.839 56.100 0.005 0.000 0.980 55 R CB -0.221 30.083 30.300 0.006 0.000 0.875 55 R HN 0.331 nan 8.270 nan 0.000 0.445 56 Q N 0.745 120.547 119.800 0.004 0.000 2.182 56 Q HA -0.236 4.104 4.340 -0.000 0.000 0.213 56 Q C 2.032 178.034 176.000 0.004 0.000 1.000 56 Q CA 1.670 57.475 55.803 0.003 0.000 0.889 56 Q CB -0.044 28.694 28.738 0.001 0.000 0.932 56 Q HN 0.313 nan 8.270 nan 0.000 0.415 57 I N -0.211 120.361 120.570 0.004 0.000 2.162 57 I HA -0.166 4.004 4.170 -0.000 0.000 0.238 57 I C 2.447 178.566 176.117 0.004 0.000 1.076 57 I CA 1.116 62.419 61.300 0.005 0.000 1.353 57 I CB -2.047 35.956 38.000 0.006 0.000 1.063 57 I HN 0.040 nan 8.210 nan 0.000 0.408 58 A N 2.873 125.695 122.820 0.004 0.000 1.891 58 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 58 A C 2.486 180.072 177.584 0.004 0.000 1.394 58 A CA 3.446 55.485 52.037 0.004 0.000 0.730 58 A CB -1.227 17.775 19.000 0.004 0.000 0.845 58 A HN 0.523 nan 8.150 nan 0.000 0.471 59 R N -0.562 119.941 120.500 0.004 0.000 2.162 59 R HA -0.219 4.121 4.340 -0.000 0.000 0.245 59 R C 2.198 178.500 176.300 0.003 0.000 1.129 59 R CA 1.923 58.025 56.100 0.004 0.000 0.940 59 R CB -1.206 29.097 30.300 0.004 0.000 0.875 59 R HN 0.500 nan 8.270 nan 0.000 0.437 60 L N 0.941 122.166 121.223 0.003 0.000 2.013 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 60 L C 2.733 179.604 176.870 0.003 0.000 1.073 60 L CA 1.448 56.290 54.840 0.003 0.000 0.753 60 L CB -0.293 41.767 42.059 0.003 0.000 0.890 60 L HN 0.250 nan 8.230 nan 0.000 0.432 61 L N -1.413 119.812 121.223 0.003 0.000 1.976 61 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 61 L C 2.527 179.399 176.870 0.003 0.000 1.071 61 L CA 1.939 56.781 54.840 0.003 0.000 0.746 61 L CB -1.303 40.758 42.059 0.003 0.000 0.890 61 L HN 0.283 nan 8.230 nan 0.000 0.432 62 T N 0.214 114.770 114.554 0.003 0.000 2.684 62 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 62 T C 1.945 176.646 174.700 0.002 0.000 1.032 62 T CA 1.836 63.938 62.100 0.002 0.000 1.155 62 T CB -0.588 68.281 68.868 0.002 0.000 0.857 62 T HN 0.109 nan 8.240 nan 0.000 0.457 63 V N 1.347 121.262 119.914 0.002 0.000 2.223 63 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 63 V C 2.404 178.499 176.094 0.002 0.000 1.045 63 V CA 1.680 63.981 62.300 0.002 0.000 1.000 63 V CB -0.837 30.987 31.823 0.002 0.000 0.635 63 V HN 0.406 nan 8.190 nan 0.000 0.445 64 L N 0.147 121.372 121.223 0.002 0.000 2.357 64 L HA -0.249 4.091 4.340 -0.000 0.000 0.220 64 L C 2.148 179.019 176.870 0.002 0.000 1.123 64 L CA 1.568 56.409 54.840 0.002 0.000 0.782 64 L CB -0.326 41.735 42.059 0.002 0.000 0.910 64 L HN 0.454 nan 8.230 nan 0.000 0.442 65 N N -0.371 118.330 118.700 0.002 0.000 2.258 65 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 65 N C 1.573 177.084 175.510 0.002 0.000 1.029 65 N CA 1.280 54.331 53.050 0.002 0.000 0.857 65 N CB -0.154 38.334 38.487 0.002 0.000 1.008 65 N HN 0.441 nan 8.380 nan 0.000 0.433 66 E N 1.300 121.501 120.200 0.002 0.000 2.108 66 E HA -0.292 4.058 4.350 -0.000 0.000 0.203 66 E C 1.197 177.798 176.600 0.001 0.000 1.022 66 E CA 1.302 57.703 56.400 0.001 0.000 0.823 66 E CB -0.194 29.507 29.700 0.002 0.000 0.744 66 E HN 0.141 nan 8.360 nan 0.000 0.456 67 K N 0.772 121.172 120.400 0.001 0.000 2.026 67 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 67 K C 2.034 178.635 176.600 0.001 0.000 1.048 67 K CA 1.148 57.435 56.287 0.001 0.000 0.929 67 K CB -0.448 32.053 32.500 0.001 0.000 0.713 67 K HN 0.085 nan 8.250 nan 0.000 0.439 68 R N 1.523 122.024 120.500 0.001 0.000 2.487 68 R HA -0.066 4.274 4.340 -0.000 0.000 0.211 68 R C 0.576 176.876 176.300 0.001 0.000 1.354 68 R CA 0.470 56.571 56.100 0.001 0.000 1.276 68 R CB -0.210 30.091 30.300 0.001 0.000 0.935 68 R HN 0.098 nan 8.270 nan 0.000 0.483 69 R N -0.951 119.550 120.500 0.001 0.000 2.569 69 R HA 0.082 4.422 4.340 -0.000 0.000 0.422 69 R C 0.175 176.475 176.300 0.001 0.000 0.980 69 R CA 0.189 56.290 56.100 0.001 0.000 1.164 69 R CB 0.702 31.003 30.300 0.001 0.000 1.520 69 R HN 0.354 nan 8.270 nan 0.000 0.567 70 Q N -2.079 117.721 119.800 0.001 0.000 1.228 70 Q HA 0.050 4.390 4.340 -0.000 0.000 0.126 70 Q C -0.742 175.259 176.000 0.001 0.000 0.604 70 Q CA -0.326 55.478 55.803 0.001 0.000 0.594 70 Q CB -0.111 28.627 28.738 0.001 0.000 1.042 70 Q HN -0.003 nan 8.270 nan 0.000 0.321 71 N N 1.251 119.952 118.700 0.001 0.000 2.682 71 N HA 0.722 5.462 4.740 -0.000 0.000 0.252 71 N C -1.002 174.509 175.510 0.001 0.000 1.081 71 N CA 0.561 53.611 53.050 0.001 0.000 0.844 71 N CB 2.105 40.593 38.487 0.001 0.000 1.167 71 N HN 0.420 nan 8.380 nan 0.000 0.523 72 A N 0.000 122.820 122.820 0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 72 A CA 0.000 52.038 52.037 0.001 0.000 0.000 72 A CB 0.000 19.001 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000