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 1ob1_1_F DATA FIRST_RESID 1 DATA SEQUENCE NISQHQcVKK QcPQNSGcFR HLDEREEcKc LLNYKQEGDK cVENPNPTcN DATA SEQUENCE ENNGGcDADA KcTEEDSGSN GKKITcEcTK PDSYPLFDGI FcSHHHH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 1 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 1 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 2 I N -2.215 118.329 120.570 -0.043 0.000 3.239 2 I HA 0.913 5.082 4.170 -0.002 0.000 0.314 2 I C -0.208 175.867 176.117 -0.070 0.000 1.126 2 I CA -0.925 60.344 61.300 -0.053 0.000 0.973 2 I CB 1.721 39.690 38.000 -0.052 0.000 1.252 2 I HN 0.394 nan 8.210 nan 0.000 0.463 3 S N -0.026 115.620 115.700 -0.089 0.000 2.595 3 S HA 0.433 4.902 4.470 -0.002 0.000 0.281 3 S C 0.367 174.858 174.600 -0.182 0.000 1.117 3 S CA -0.473 57.656 58.200 -0.118 0.000 0.873 3 S CB 1.675 64.816 63.200 -0.098 0.000 1.108 3 S HN 0.741 nan 8.310 nan 0.000 0.477 4 Q N 1.250 120.889 119.800 -0.267 0.000 2.133 4 Q HA -0.180 4.159 4.340 -0.002 0.000 0.208 4 Q C 0.602 176.318 176.000 -0.473 0.000 0.991 4 Q CA 1.976 57.550 55.803 -0.382 0.000 0.867 4 Q CB -0.575 27.856 28.738 -0.511 0.000 0.911 4 Q HN 0.742 nan 8.270 nan 0.000 0.417 5 H N -0.106 118.804 119.070 -0.266 0.000 2.538 5 H HA 0.166 4.721 4.556 -0.001 0.000 0.286 5 H C -0.084 175.021 175.328 -0.372 0.000 1.035 5 H CA 0.025 55.742 56.048 -0.551 0.000 1.169 5 H CB -0.032 29.219 29.762 -0.852 0.000 1.417 5 H HN 0.210 nan 8.280 nan 0.000 0.567 6 Q N 1.092 120.801 119.800 -0.153 0.000 2.295 6 Q HA 0.151 4.489 4.340 -0.002 0.000 0.259 6 Q C -0.545 175.412 176.000 -0.072 0.000 0.976 6 Q CA -0.203 55.551 55.803 -0.082 0.000 0.923 6 Q CB 0.229 28.928 28.738 -0.066 0.000 1.185 6 Q HN 0.253 nan 8.270 nan 0.000 0.410 7 c N 3.709 122.291 118.600 -0.030 0.000 2.644 7 c HA 0.267 4.835 4.570 -0.002 0.000 0.417 7 c C 1.388 175.474 174.090 -0.007 0.000 1.304 7 c CA -0.568 55.749 56.329 -0.020 0.000 2.035 7 c CB 0.081 42.599 42.510 0.014 0.000 2.673 7 c HN 0.883 nan 8.230 nan 0.000 0.602 8 V N 2.873 122.781 119.914 -0.009 0.000 3.134 8 V HA 0.020 4.139 4.120 -0.002 0.000 0.222 8 V C 1.866 177.961 176.094 0.002 0.000 1.247 8 V CA 0.557 62.854 62.300 -0.005 0.000 1.281 8 V CB -0.339 31.478 31.823 -0.011 0.000 1.169 8 V HN 0.892 nan 8.190 nan 0.000 0.512 9 K N 0.905 121.307 120.400 0.003 0.000 2.487 9 K HA 0.120 4.439 4.320 -0.002 0.000 0.192 9 K C 0.608 177.215 176.600 0.011 0.000 1.027 9 K CA 0.479 56.770 56.287 0.007 0.000 1.054 9 K CB 0.321 32.826 32.500 0.008 0.000 0.824 9 K HN 0.233 nan 8.250 nan 0.000 0.510 10 K N 1.581 121.989 120.400 0.013 0.000 2.316 10 K HA 0.141 4.459 4.320 -0.002 0.000 0.251 10 K C -1.274 175.335 176.600 0.014 0.000 0.934 10 K CA -0.593 55.703 56.287 0.015 0.000 0.802 10 K CB 1.881 34.394 32.500 0.021 0.000 1.171 10 K HN -0.083 nan 8.250 nan 0.000 0.426 11 Q N 4.398 124.204 119.800 0.010 0.000 2.571 11 Q HA 0.230 4.568 4.340 -0.002 0.000 0.243 11 Q C -1.026 174.973 176.000 -0.001 0.000 1.055 11 Q CA -0.656 55.150 55.803 0.006 0.000 0.815 11 Q CB 0.505 29.246 28.738 0.004 0.000 1.151 11 Q HN 0.700 nan 8.270 nan 0.000 0.519 12 c N 3.488 122.084 118.600 -0.007 0.000 2.745 12 c HA 0.211 4.780 4.570 -0.002 0.000 0.387 12 c C -1.486 172.584 174.090 -0.034 0.000 1.312 12 c CA -0.729 55.588 56.329 -0.019 0.000 2.204 12 c CB -0.414 42.076 42.510 -0.033 0.000 2.686 12 c HN 0.684 nan 8.230 nan 0.000 0.705 13 P HA 0.106 nan 4.420 nan 0.000 0.272 13 P C -0.734 176.519 177.300 -0.078 0.000 1.254 13 P CA -0.172 62.899 63.100 -0.048 0.000 0.795 13 P CB 0.289 31.963 31.700 -0.043 0.000 1.022 14 Q N 0.993 120.748 119.800 -0.076 0.000 2.327 14 Q HA 0.104 4.443 4.340 -0.002 0.000 0.254 14 Q C -0.114 175.775 176.000 -0.184 0.000 0.952 14 Q CA 0.006 55.747 55.803 -0.104 0.000 0.884 14 Q CB 0.016 28.714 28.738 -0.067 0.000 1.224 14 Q HN 0.355 nan 8.270 nan 0.000 0.422 15 N N 0.628 119.155 118.700 -0.288 0.000 2.869 15 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 15 N C -1.316 173.930 175.510 -0.439 0.000 1.104 15 N CA 1.262 53.970 53.050 -0.571 0.000 0.760 15 N CB -1.534 36.458 38.487 -0.825 0.000 1.108 15 N HN 0.612 nan 8.380 nan 0.000 0.555 16 S N -1.835 113.687 115.700 -0.297 0.000 2.595 16 S HA 0.862 5.331 4.470 -0.002 0.000 0.281 16 S C 0.131 174.501 174.600 -0.383 0.000 1.117 16 S CA -0.006 58.034 58.200 -0.266 0.000 0.873 16 S CB 2.930 66.032 63.200 -0.162 0.000 1.108 16 S HN 0.346 nan 8.310 nan 0.000 0.477 17 G N -0.652 107.827 108.800 -0.535 0.000 2.454 17 G HA2 0.602 4.561 3.960 -0.002 0.000 0.329 17 G HA3 0.602 4.561 3.960 -0.002 0.000 0.329 17 G C -1.149 173.547 174.900 -0.341 0.000 1.177 17 G CA -0.785 43.619 45.100 -1.159 0.000 0.951 17 G HN 1.068 nan 8.290 nan 0.000 0.485 18 c N 1.655 120.140 118.600 -0.192 0.000 2.369 18 c HA 0.793 5.362 4.570 -0.002 0.000 0.322 18 c C -0.922 173.232 174.090 0.106 0.000 1.258 18 c CA -1.142 55.230 56.329 0.073 0.000 1.487 18 c CB -0.279 42.257 42.510 0.042 0.000 2.165 18 c HN 0.562 nan 8.230 nan 0.000 0.483 19 F N 5.866 125.543 119.950 -0.454 0.000 2.458 19 F HA 0.644 5.171 4.527 0.000 0.000 0.336 19 F C 0.073 175.609 175.800 -0.439 0.000 1.114 19 F CA -0.519 57.034 58.000 -0.745 0.000 0.987 19 F CB 0.747 38.556 39.000 -1.986 0.000 1.130 19 F HN 0.704 nan 8.300 nan 0.000 0.458 20 R N 5.929 125.939 120.500 -0.817 0.000 2.229 20 R HA 0.301 4.640 4.340 -0.002 0.000 0.332 20 R C -0.564 175.444 176.300 -0.486 0.000 0.989 20 R CA -0.473 55.366 56.100 -0.435 0.000 0.842 20 R CB 0.347 30.497 30.300 -0.249 0.000 1.119 20 R HN 0.746 nan 8.270 nan 0.000 0.456 21 H N 3.847 122.920 119.070 0.006 0.000 2.509 21 H HA 0.074 4.628 4.556 -0.003 0.000 0.360 21 H C 1.121 176.508 175.328 0.097 0.000 1.398 21 H CA -0.232 55.937 56.048 0.200 0.000 1.429 21 H CB 1.127 31.022 29.762 0.222 0.000 1.611 21 H HN 0.539 nan 8.280 nan 0.000 0.606 22 L N 0.114 121.495 121.223 0.264 0.000 2.341 22 L HA -0.092 4.246 4.340 -0.002 0.000 0.214 22 L C 1.281 178.199 176.870 0.081 0.000 1.115 22 L CA 0.554 55.465 54.840 0.117 0.000 0.820 22 L CB -0.324 41.787 42.059 0.087 0.000 0.944 22 L HN 0.590 nan 8.230 nan 0.000 0.452 23 D N -1.074 119.387 120.400 0.101 0.000 2.338 23 D HA -0.123 4.516 4.640 -0.002 0.000 0.239 23 D C 0.521 176.850 176.300 0.048 0.000 1.095 23 D CA 0.152 54.184 54.000 0.052 0.000 0.888 23 D CB -0.077 40.740 40.800 0.027 0.000 0.899 23 D HN 0.087 nan 8.370 nan 0.000 0.525 24 E N -1.094 119.143 120.200 0.062 0.000 3.801 24 E HA -0.214 4.135 4.350 -0.002 0.000 0.319 24 E C 0.278 176.914 176.600 0.059 0.000 0.784 24 E CA 0.491 56.917 56.400 0.043 0.000 1.183 24 E CB -1.450 28.263 29.700 0.021 0.000 1.601 24 E HN 0.563 nan 8.360 nan 0.000 0.441 25 R N 0.204 120.762 120.500 0.096 0.000 2.896 25 R HA 0.415 4.754 4.340 -0.002 0.000 0.283 25 R C 0.359 176.753 176.300 0.156 0.000 1.201 25 R CA 0.163 56.330 56.100 0.112 0.000 1.178 25 R CB 0.366 30.722 30.300 0.094 0.000 1.152 25 R HN 0.018 nan 8.270 nan 0.000 0.590 26 E N 0.132 120.429 120.200 0.163 0.000 2.415 26 E HA 0.069 4.417 4.350 -0.002 0.000 0.302 26 E C -1.890 174.788 176.600 0.130 0.000 0.907 26 E CA -0.217 56.255 56.400 0.119 0.000 0.798 26 E CB 1.578 31.310 29.700 0.052 0.000 1.315 26 E HN 0.500 nan 8.360 nan 0.000 0.396 27 E N 3.544 123.824 120.200 0.133 0.000 2.222 27 E HA 0.483 4.832 4.350 -0.002 0.000 0.267 27 E C -1.114 175.564 176.600 0.129 0.000 0.884 27 E CA -0.730 55.758 56.400 0.146 0.000 0.764 27 E CB 1.137 30.986 29.700 0.249 0.000 1.169 27 E HN 0.495 nan 8.360 nan 0.000 0.413 28 c N 3.377 122.064 118.600 0.146 0.000 2.364 28 c HA 0.633 5.202 4.570 -0.002 0.000 0.356 28 c C -0.218 173.997 174.090 0.208 0.000 1.201 28 c CA -0.536 55.884 56.329 0.152 0.000 2.227 28 c CB 0.325 42.871 42.510 0.061 0.000 2.387 28 c HN 0.704 nan 8.230 nan 0.000 0.546 29 K N 0.667 121.164 120.400 0.162 0.000 2.542 29 K HA 0.381 4.700 4.320 -0.002 0.000 0.259 29 K C -1.332 175.201 176.600 -0.111 0.000 0.932 29 K CA -0.484 55.811 56.287 0.012 0.000 0.820 29 K CB 1.736 34.144 32.500 -0.153 0.000 1.345 29 K HN 0.743 nan 8.250 nan 0.000 0.432 30 c N 2.902 121.445 118.600 -0.095 0.000 2.676 30 c HA 0.211 4.780 4.570 -0.002 0.000 0.416 30 c C 0.938 174.962 174.090 -0.110 0.000 1.299 30 c CA -0.660 55.615 56.329 -0.090 0.000 2.048 30 c CB -0.729 41.775 42.510 -0.009 0.000 2.713 30 c HN 0.609 nan 8.230 nan 0.000 0.624 31 L N 2.662 123.819 121.223 -0.111 0.000 2.476 31 L HA 0.181 4.520 4.340 -0.002 0.000 0.264 31 L C -0.009 176.931 176.870 0.118 0.000 1.224 31 L CA -0.680 54.141 54.840 -0.031 0.000 0.821 31 L CB 0.021 42.042 42.059 -0.065 0.000 1.101 31 L HN 0.427 nan 8.230 nan 0.000 0.488 32 L N 1.959 123.243 121.223 0.101 0.000 2.514 32 L HA -0.004 4.335 4.340 -0.002 0.000 0.280 32 L C 0.768 177.715 176.870 0.128 0.000 1.223 32 L CA 0.632 55.522 54.840 0.083 0.000 0.864 32 L CB -0.574 41.514 42.059 0.050 0.000 1.118 32 L HN 0.614 nan 8.230 nan 0.000 0.494 33 N N -0.429 118.288 118.700 0.029 0.000 2.878 33 N HA -0.254 4.484 4.740 -0.002 0.000 0.247 33 N C -1.163 174.210 175.510 -0.228 0.000 1.021 33 N CA 1.178 54.174 53.050 -0.090 0.000 0.873 33 N CB -1.687 36.720 38.487 -0.134 0.000 1.128 33 N HN 0.581 nan 8.380 nan 0.000 0.571 34 Y N 0.122 120.406 120.300 -0.027 0.000 2.462 34 Y HA 0.492 5.040 4.550 -0.003 0.000 0.346 34 Y C 0.391 176.273 175.900 -0.031 0.000 0.976 34 Y CA -0.993 57.091 58.100 -0.027 0.000 1.044 34 Y CB 1.631 40.074 38.460 -0.030 0.000 1.230 34 Y HN -0.051 nan 8.280 nan 0.000 0.455 35 K N 1.529 122.003 120.400 0.124 0.000 2.328 35 K HA 0.449 4.768 4.320 -0.002 0.000 0.246 35 K C -1.094 175.539 176.600 0.056 0.000 0.955 35 K CA -1.187 55.136 56.287 0.061 0.000 0.817 35 K CB 2.227 34.742 32.500 0.024 0.000 1.208 35 K HN 0.658 nan 8.250 nan 0.000 0.432 36 Q N 2.145 121.964 119.800 0.031 0.000 2.286 36 Q HA -0.019 4.320 4.340 -0.002 0.000 0.267 36 Q C -1.008 175.004 176.000 0.020 0.000 1.028 36 Q CA 0.284 56.101 55.803 0.022 0.000 0.901 36 Q CB 0.670 29.416 28.738 0.013 0.000 1.183 36 Q HN 0.727 nan 8.270 nan 0.000 0.392 37 E N 4.344 124.557 120.200 0.021 0.000 2.518 37 E HA 0.374 4.723 4.350 -0.002 0.000 0.240 37 E C -0.051 176.557 176.600 0.014 0.000 0.996 37 E CA 0.208 56.618 56.400 0.017 0.000 0.768 37 E CB 0.304 30.017 29.700 0.021 0.000 1.329 37 E HN 1.024 nan 8.360 nan 0.000 0.408 38 G N 4.566 113.373 108.800 0.011 0.000 2.523 38 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.271 38 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.271 38 G C 0.235 175.140 174.900 0.009 0.000 1.146 38 G CA 0.230 45.335 45.100 0.009 0.000 0.961 38 G HN 0.580 nan 8.290 nan 0.000 0.549 39 D N 2.429 122.833 120.400 0.007 0.000 2.395 39 D HA 0.324 4.962 4.640 -0.002 0.000 0.226 39 D C 0.806 177.107 176.300 0.002 0.000 1.146 39 D CA 0.579 54.582 54.000 0.005 0.000 0.830 39 D CB 0.082 40.885 40.800 0.005 0.000 0.958 39 D HN 0.609 nan 8.370 nan 0.000 0.501 40 K N -1.220 119.183 120.400 0.004 0.000 2.480 40 K HA 0.660 4.979 4.320 -0.002 0.000 0.258 40 K C -0.948 175.657 176.600 0.007 0.000 0.990 40 K CA -0.817 55.470 56.287 0.001 0.000 0.857 40 K CB 1.650 34.154 32.500 0.006 0.000 1.384 40 K HN -0.191 nan 8.250 nan 0.000 0.446 41 c N 1.030 119.629 118.600 -0.001 0.000 2.391 41 c HA 0.769 5.338 4.570 -0.002 0.000 0.339 41 c C 0.091 174.245 174.090 0.106 0.000 1.205 41 c CA -0.441 55.905 56.329 0.028 0.000 1.937 41 c CB 1.227 43.709 42.510 -0.046 0.000 2.341 41 c HN 0.607 nan 8.230 nan 0.000 0.516 42 V N 1.001 121.041 119.914 0.211 0.000 3.103 42 V HA 0.457 4.575 4.120 -0.002 0.000 0.311 42 V C -0.931 175.311 176.094 0.247 0.000 1.322 42 V CA -0.539 61.901 62.300 0.234 0.000 1.063 42 V CB 2.234 34.116 31.823 0.098 0.000 1.090 42 V HN 0.947 nan 8.190 nan 0.000 0.462 43 E N 2.089 122.305 120.200 0.025 0.000 2.354 43 E HA 0.237 4.585 4.350 -0.002 0.000 0.269 43 E C -0.594 175.916 176.600 -0.149 0.000 1.036 43 E CA 0.015 56.267 56.400 -0.246 0.000 0.876 43 E CB 0.645 30.213 29.700 -0.220 0.000 1.009 43 E HN 0.522 nan 8.360 nan 0.000 0.416 44 N N 4.178 122.760 118.700 -0.196 0.000 2.664 44 N HA 0.172 4.911 4.740 -0.002 0.000 0.257 44 N C -2.248 173.196 175.510 -0.110 0.000 1.108 44 N CA -1.860 51.126 53.050 -0.105 0.000 0.822 44 N CB 0.991 39.444 38.487 -0.058 0.000 1.199 44 N HN 0.152 nan 8.380 nan 0.000 0.529 45 P HA -0.077 nan 4.420 nan 0.000 0.221 45 P C -0.619 176.647 177.300 -0.056 0.000 1.145 45 P CA 1.266 64.319 63.100 -0.078 0.000 0.795 45 P CB 0.085 31.749 31.700 -0.061 0.000 0.775 46 N N -1.093 117.579 118.700 -0.047 0.000 2.914 46 N HA 0.162 4.901 4.740 -0.002 0.000 0.304 46 N C -2.073 173.418 175.510 -0.031 0.000 1.727 46 N CA -1.357 51.672 53.050 -0.035 0.000 0.986 46 N CB 0.667 39.138 38.487 -0.027 0.000 1.297 46 N HN 0.096 nan 8.380 nan 0.000 0.490 47 P HA -0.147 nan 4.420 nan 0.000 0.216 47 P C -0.167 177.120 177.300 -0.022 0.000 1.157 47 P CA 1.340 64.423 63.100 -0.028 0.000 0.880 47 P CB 0.126 31.809 31.700 -0.029 0.000 0.791 48 T N -1.997 112.544 114.554 -0.021 0.000 0.578 48 T HA -0.190 4.159 4.350 -0.002 0.000 0.769 48 T C 1.095 175.784 174.700 -0.017 0.000 0.992 48 T CA 0.271 62.360 62.100 -0.017 0.000 4.055 48 T CB -1.321 67.537 68.868 -0.016 0.000 2.290 48 T HN 0.194 nan 8.240 nan 0.000 0.395 49 c N 3.535 122.126 118.600 -0.016 0.000 2.422 49 c HA -0.097 4.472 4.570 -0.002 0.000 0.279 49 c C 2.639 176.720 174.090 -0.016 0.000 1.305 49 c CA 1.153 57.472 56.329 -0.016 0.000 1.757 49 c CB -1.329 41.172 42.510 -0.015 0.000 1.962 49 c HN 0.958 nan 8.230 nan 0.000 0.499 50 N N 0.004 118.696 118.700 -0.014 0.000 2.120 50 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 50 N C 0.823 176.325 175.510 -0.013 0.000 1.024 50 N CA 0.619 53.662 53.050 -0.013 0.000 0.852 50 N CB -0.021 38.460 38.487 -0.011 0.000 1.003 50 N HN 0.608 nan 8.380 nan 0.000 0.424 51 E N 1.227 121.418 120.200 -0.014 0.000 2.152 51 E HA -0.012 4.336 4.350 -0.002 0.000 0.285 51 E C -0.424 176.166 176.600 -0.016 0.000 1.043 51 E CA -0.067 56.325 56.400 -0.013 0.000 0.839 51 E CB 0.225 29.918 29.700 -0.012 0.000 1.069 51 E HN 0.220 nan 8.360 nan 0.000 0.399 52 N N 4.558 123.248 118.700 -0.016 0.000 2.753 52 N HA -0.315 4.423 4.740 -0.002 0.000 0.251 52 N C -0.318 175.176 175.510 -0.026 0.000 1.097 52 N CA 0.778 53.817 53.050 -0.019 0.000 0.786 52 N CB -0.672 37.804 38.487 -0.019 0.000 1.137 52 N HN 0.839 nan 8.380 nan 0.000 0.566 53 N N -1.056 117.630 118.700 -0.024 0.000 2.747 53 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 53 N C 0.747 176.239 175.510 -0.030 0.000 1.107 53 N CA 2.307 55.340 53.050 -0.027 0.000 0.707 53 N CB -1.490 36.977 38.487 -0.032 0.000 1.054 53 N HN 0.960 nan 8.380 nan 0.000 0.555 54 G N -1.764 107.021 108.800 -0.026 0.000 2.205 54 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.269 54 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.269 54 G C 1.550 176.432 174.900 -0.031 0.000 0.977 54 G CA 1.233 46.318 45.100 -0.025 0.000 0.652 54 G HN 1.802 nan 8.290 nan 0.000 0.539 55 G N -2.574 106.201 108.800 -0.042 0.000 2.179 55 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.220 55 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.220 55 G C 0.610 175.455 174.900 -0.092 0.000 0.990 55 G CA 0.402 45.465 45.100 -0.060 0.000 0.646 55 G HN 1.475 nan 8.290 nan 0.000 0.517 56 c N 0.904 119.461 118.600 -0.073 0.000 2.604 56 c HA 0.520 5.089 4.570 -0.002 0.000 0.396 56 c C 1.153 175.186 174.090 -0.096 0.000 1.282 56 c CA -0.117 56.163 56.329 -0.081 0.000 2.292 56 c CB 0.615 43.094 42.510 -0.051 0.000 2.633 56 c HN 0.652 nan 8.230 nan 0.000 0.620 57 D N 0.427 120.763 120.400 -0.107 0.000 2.406 57 D HA 0.209 4.848 4.640 -0.002 0.000 0.234 57 D C 0.988 177.249 176.300 -0.065 0.000 1.196 57 D CA 0.650 54.594 54.000 -0.093 0.000 0.881 57 D CB 0.605 41.361 40.800 -0.074 0.000 1.205 57 D HN 0.654 nan 8.370 nan 0.000 0.453 58 A N 2.428 125.214 122.820 -0.056 0.000 2.121 58 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 58 A C 1.183 178.739 177.584 -0.047 0.000 1.154 58 A CA 1.037 53.048 52.037 -0.044 0.000 0.679 58 A CB 0.034 19.014 19.000 -0.034 0.000 0.795 58 A HN 0.629 nan 8.150 nan 0.000 0.458 59 D N -0.441 119.923 120.400 -0.059 0.000 2.424 59 D HA 0.407 5.046 4.640 -0.002 0.000 0.220 59 D C 0.179 176.443 176.300 -0.060 0.000 1.150 59 D CA 0.504 54.464 54.000 -0.067 0.000 0.831 59 D CB 0.496 41.235 40.800 -0.101 0.000 0.981 59 D HN 0.377 nan 8.370 nan 0.000 0.500 60 A N 0.668 123.458 122.820 -0.050 0.000 2.340 60 A HA 0.532 4.851 4.320 -0.002 0.000 0.331 60 A C -0.064 177.500 177.584 -0.033 0.000 1.140 60 A CA -0.669 51.344 52.037 -0.040 0.000 0.801 60 A CB 1.891 20.869 19.000 -0.037 0.000 1.234 60 A HN -0.091 nan 8.150 nan 0.000 0.469 61 K N 0.674 121.058 120.400 -0.027 0.000 2.234 61 K HA 0.396 4.715 4.320 -0.002 0.000 0.282 61 K C -0.796 175.793 176.600 -0.019 0.000 1.039 61 K CA -0.152 56.122 56.287 -0.021 0.000 0.928 61 K CB 0.809 33.298 32.500 -0.018 0.000 1.039 61 K HN 0.730 nan 8.250 nan 0.000 0.470 62 c N 5.335 123.924 118.600 -0.019 0.000 2.298 62 c HA 0.740 5.309 4.570 -0.002 0.000 0.323 62 c C -0.431 173.651 174.090 -0.014 0.000 1.284 62 c CA -0.131 56.188 56.329 -0.017 0.000 1.577 62 c CB -0.795 41.703 42.510 -0.021 0.000 2.249 62 c HN 0.945 nan 8.230 nan 0.000 0.497 63 T N 2.867 117.415 114.554 -0.011 0.000 2.912 63 T HA 0.750 5.099 4.350 -0.002 0.000 0.288 63 T C -0.933 173.762 174.700 -0.009 0.000 1.030 63 T CA -0.507 61.588 62.100 -0.009 0.000 1.020 63 T CB 1.673 70.537 68.868 -0.007 0.000 1.056 63 T HN 0.851 nan 8.240 nan 0.000 0.480 64 E N 1.043 121.238 120.200 -0.009 0.000 2.234 64 E HA 0.510 4.859 4.350 -0.002 0.000 0.266 64 E C -1.205 175.391 176.600 -0.008 0.000 0.877 64 E CA -0.905 55.489 56.400 -0.009 0.000 0.758 64 E CB 2.137 31.830 29.700 -0.012 0.000 1.170 64 E HN 0.684 nan 8.360 nan 0.000 0.415 65 E N 1.706 121.901 120.200 -0.008 0.000 2.204 65 E HA 0.166 4.514 4.350 -0.002 0.000 0.276 65 E C -1.101 175.493 176.600 -0.009 0.000 0.974 65 E CA -0.904 55.492 56.400 -0.007 0.000 0.815 65 E CB 1.447 31.145 29.700 -0.005 0.000 1.119 65 E HN 0.404 nan 8.360 nan 0.000 0.393 66 D N 1.076 121.471 120.400 -0.008 0.000 2.383 66 D HA 0.078 4.716 4.640 -0.002 0.000 0.252 66 D C -0.886 175.409 176.300 -0.010 0.000 1.166 66 D CA 0.410 54.404 54.000 -0.009 0.000 0.879 66 D CB 1.069 41.864 40.800 -0.008 0.000 1.164 66 D HN 0.111 nan 8.370 nan 0.000 0.462 67 S N 1.300 116.993 115.700 -0.012 0.000 2.509 67 S HA 0.523 4.992 4.470 -0.002 0.000 0.297 67 S C 1.522 176.115 174.600 -0.012 0.000 1.118 67 S CA -0.318 57.875 58.200 -0.012 0.000 1.074 67 S CB 1.523 64.713 63.200 -0.015 0.000 1.038 67 S HN 0.515 nan 8.310 nan 0.000 0.498 68 G N 2.531 111.325 108.800 -0.010 0.000 2.574 68 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.220 68 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.220 68 G C 0.709 175.603 174.900 -0.011 0.000 1.173 68 G CA 0.959 46.054 45.100 -0.009 0.000 0.772 68 G HN 0.753 nan 8.290 nan 0.000 0.585 69 S N 2.089 117.781 115.700 -0.013 0.000 3.902 69 S HA 0.038 4.507 4.470 -0.002 0.000 0.176 69 S C 1.122 175.712 174.600 -0.018 0.000 1.153 69 S CA 0.443 58.633 58.200 -0.015 0.000 0.954 69 S CB -1.007 62.181 63.200 -0.018 0.000 1.530 69 S HN 0.719 nan 8.310 nan 0.000 0.445 70 N N -0.120 118.571 118.700 -0.015 0.000 2.469 70 N HA -0.230 4.508 4.740 -0.002 0.000 0.238 70 N C 0.497 175.996 175.510 -0.019 0.000 1.291 70 N CA 0.963 54.003 53.050 -0.015 0.000 0.782 70 N CB -1.325 37.153 38.487 -0.014 0.000 1.213 70 N HN 0.610 nan 8.380 nan 0.000 0.585 71 G N -0.527 108.260 108.800 -0.022 0.000 2.552 71 G HA2 0.559 4.518 3.960 -0.002 0.000 0.324 71 G HA3 0.559 4.518 3.960 -0.002 0.000 0.324 71 G C -0.303 174.582 174.900 -0.025 0.000 1.217 71 G CA -0.584 44.500 45.100 -0.027 0.000 0.989 71 G HN 0.003 nan 8.290 nan 0.000 0.490 72 K N 0.003 120.386 120.400 -0.029 0.000 2.203 72 K HA 0.493 4.812 4.320 -0.002 0.000 0.251 72 K C -0.438 176.147 176.600 -0.026 0.000 0.944 72 K CA -0.905 55.367 56.287 -0.024 0.000 0.829 72 K CB 2.295 34.781 32.500 -0.023 0.000 1.125 72 K HN 0.519 nan 8.250 nan 0.000 0.430 73 K N 1.103 121.492 120.400 -0.019 0.000 2.221 73 K HA 0.620 4.938 4.320 -0.002 0.000 0.243 73 K C -1.263 175.329 176.600 -0.012 0.000 0.968 73 K CA -0.685 55.592 56.287 -0.015 0.000 0.846 73 K CB 1.092 33.586 32.500 -0.010 0.000 1.141 73 K HN 0.520 nan 8.250 nan 0.000 0.434 74 I N 1.337 121.902 120.570 -0.008 0.000 2.571 74 I HA 0.363 4.532 4.170 -0.002 0.000 0.289 74 I C -1.472 174.645 176.117 -0.001 0.000 1.115 74 I CA 0.167 61.463 61.300 -0.007 0.000 1.045 74 I CB 2.494 40.488 38.000 -0.011 0.000 1.238 74 I HN 0.703 nan 8.210 nan 0.000 0.424 75 T N 5.689 120.242 114.554 -0.002 0.000 2.841 75 T HA 0.548 4.896 4.350 -0.002 0.000 0.283 75 T C -0.942 173.756 174.700 -0.002 0.000 1.000 75 T CA -0.312 61.790 62.100 0.002 0.000 0.977 75 T CB 0.903 69.773 68.868 0.004 0.000 0.979 75 T HN 0.556 nan 8.240 nan 0.000 0.446 76 c N 2.120 120.720 118.600 0.000 0.000 2.470 76 c HA 0.814 5.382 4.570 -0.002 0.000 0.341 76 c C 0.043 174.132 174.090 -0.001 0.000 1.190 76 c CA -0.756 55.569 56.329 -0.006 0.000 1.904 76 c CB 1.040 43.543 42.510 -0.012 0.000 2.354 76 c HN 0.940 nan 8.230 nan 0.000 0.509 77 E N 0.452 120.647 120.200 -0.009 0.000 2.313 77 E HA 0.265 4.614 4.350 -0.002 0.000 0.280 77 E C -1.481 175.106 176.600 -0.022 0.000 0.898 77 E CA -0.332 56.063 56.400 -0.008 0.000 0.803 77 E CB 1.201 30.896 29.700 -0.008 0.000 1.286 77 E HN 0.813 nan 8.360 nan 0.000 0.401 78 c N 4.001 122.585 118.600 -0.026 0.000 2.667 78 c HA 0.056 4.624 4.570 -0.002 0.000 0.392 78 c C 2.096 176.147 174.090 -0.066 0.000 1.332 78 c CA 0.326 56.625 56.329 -0.049 0.000 1.594 78 c CB -1.158 41.321 42.510 -0.052 0.000 2.345 78 c HN 0.766 nan 8.230 nan 0.000 0.594 79 T N -0.021 114.498 114.554 -0.058 0.000 3.023 79 T HA -0.043 4.305 4.350 -0.002 0.000 0.266 79 T C 0.739 175.405 174.700 -0.057 0.000 1.093 79 T CA 0.596 62.666 62.100 -0.050 0.000 1.129 79 T CB 0.024 68.871 68.868 -0.035 0.000 0.899 79 T HN 0.477 nan 8.240 nan 0.000 0.491 80 K N 2.701 123.054 120.400 -0.079 0.000 2.436 80 K HA 0.266 4.585 4.320 -0.002 0.000 0.275 80 K C -1.539 175.024 176.600 -0.062 0.000 0.999 80 K CA -2.112 54.132 56.287 -0.071 0.000 0.980 80 K CB 0.334 32.730 32.500 -0.174 0.000 0.919 80 K HN -0.008 nan 8.250 nan 0.000 0.484 81 P HA -0.233 nan 4.420 nan 0.000 0.214 81 P C -0.773 176.468 177.300 -0.097 0.000 1.164 81 P CA 1.749 64.809 63.100 -0.066 0.000 0.942 81 P CB 0.024 31.652 31.700 -0.120 0.000 0.791 82 D N -2.156 118.212 120.400 -0.054 0.000 2.434 82 D HA 0.466 5.105 4.640 -0.002 0.000 0.275 82 D C -0.848 175.419 176.300 -0.055 0.000 1.172 82 D CA -0.564 53.374 54.000 -0.104 0.000 0.916 82 D CB 0.322 41.109 40.800 -0.023 0.000 1.041 82 D HN -0.215 nan 8.370 nan 0.000 0.501 83 S N 1.154 116.672 115.700 -0.303 0.000 2.614 83 S HA 0.403 4.872 4.470 -0.002 0.000 0.275 83 S C -1.588 172.781 174.600 -0.385 0.000 1.161 83 S CA -0.675 57.443 58.200 -0.136 0.000 0.969 83 S CB 0.423 63.602 63.200 -0.034 0.000 1.059 83 S HN 0.344 nan 8.310 nan 0.000 0.482 84 Y N 2.565 122.936 120.300 0.117 0.000 2.496 84 Y HA 0.534 5.084 4.550 0.000 0.000 0.331 84 Y C -2.215 173.740 175.900 0.093 0.000 1.140 84 Y CA -2.396 55.755 58.100 0.085 0.000 1.166 84 Y CB 0.622 39.125 38.460 0.071 0.000 1.249 84 Y HN 0.418 nan 8.280 nan 0.000 0.479 85 P HA 0.247 nan 4.420 nan 0.000 0.276 85 P C -1.097 176.293 177.300 0.151 0.000 1.230 85 P CA 0.022 63.211 63.100 0.148 0.000 0.776 85 P CB 0.594 32.356 31.700 0.105 0.000 0.888 86 L N 3.890 125.223 121.223 0.184 0.000 2.365 86 L HA 0.481 4.820 4.340 -0.002 0.000 0.273 86 L C -0.040 176.966 176.870 0.226 0.000 1.000 86 L CA -0.989 53.948 54.840 0.161 0.000 0.819 86 L CB 0.765 43.037 42.059 0.355 0.000 1.284 86 L HN 0.358 nan 8.230 nan 0.000 0.418 87 F N 2.799 122.843 119.950 0.157 0.000 2.738 87 F HA -0.294 4.231 4.527 -0.003 0.000 0.232 87 F C 0.854 176.671 175.800 0.028 0.000 1.025 87 F CA 0.762 58.813 58.000 0.086 0.000 0.895 87 F CB -1.405 37.649 39.000 0.089 0.000 0.839 87 F HN 0.733 nan 8.300 nan 0.000 0.850 88 D N -0.564 119.914 120.400 0.130 0.000 3.070 88 D HA -0.242 4.397 4.640 -0.002 0.000 0.220 88 D C 1.405 177.740 176.300 0.058 0.000 1.176 88 D CA 2.167 56.217 54.000 0.084 0.000 0.924 88 D CB -1.187 39.663 40.800 0.082 0.000 1.124 88 D HN 1.245 nan 8.370 nan 0.000 0.411 89 G N -1.155 107.683 108.800 0.063 0.000 2.205 89 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.180 89 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.180 89 G C 0.967 175.837 174.900 -0.050 0.000 1.004 89 G CA 0.208 45.321 45.100 0.022 0.000 0.670 89 G HN 0.300 nan 8.290 nan 0.000 0.496 90 I N 0.207 120.716 120.570 -0.102 0.000 2.226 90 I HA 0.191 4.359 4.170 -0.002 0.000 0.245 90 I C 1.180 176.941 176.117 -0.593 0.000 1.100 90 I CA 0.881 61.942 61.300 -0.397 0.000 1.374 90 I CB -0.883 36.803 38.000 -0.524 0.000 1.057 90 I HN 0.258 nan 8.210 nan 0.000 0.413 91 F N -1.690 118.286 119.950 0.044 0.000 2.620 91 F HA 0.470 4.995 4.527 -0.004 0.000 0.320 91 F C 0.030 175.804 175.800 -0.042 0.000 1.069 91 F CA -1.006 56.931 58.000 -0.104 0.000 0.953 91 F CB 1.456 40.398 39.000 -0.097 0.000 1.322 91 F HN -0.327 nan 8.300 nan 0.000 0.479 92 c N 0.707 119.349 118.600 0.070 0.000 2.634 92 c HA 0.681 5.249 4.570 -0.002 0.000 0.313 92 c C 0.255 174.422 174.090 0.127 0.000 1.198 92 c CA -0.881 55.501 56.329 0.087 0.000 1.605 92 c CB 1.449 43.956 42.510 -0.004 0.000 2.196 92 c HN 0.941 nan 8.230 nan 0.000 0.486 93 S N 0.792 116.644 115.700 0.254 0.000 2.632 93 S HA 0.750 5.219 4.470 -0.002 0.000 0.267 93 S C -0.789 174.119 174.600 0.513 0.000 1.193 93 S CA 0.093 58.535 58.200 0.404 0.000 1.003 93 S CB 0.629 64.176 63.200 0.578 0.000 1.073 93 S HN 0.982 nan 8.310 nan 0.000 0.553 94 H N -2.157 117.220 119.070 0.512 0.000 2.967 94 H HA 0.317 4.872 4.556 -0.002 0.000 0.279 94 H C -0.661 174.942 175.328 0.459 0.000 1.227 94 H CA -0.484 55.793 56.048 0.382 0.000 1.549 94 H CB 0.173 30.090 29.762 0.259 0.000 1.984 94 H HN 0.796 nan 8.280 nan 0.000 0.505 95 H N 1.295 120.128 119.070 -0.394 0.000 2.809 95 H HA 0.137 4.691 4.556 -0.003 0.000 0.150 95 H C 0.407 175.511 175.328 -0.374 0.000 1.073 95 H CA 0.411 56.299 56.048 -0.267 0.000 1.099 95 H CB 0.855 30.562 29.762 -0.092 0.000 1.078 95 H HN 0.624 nan 8.280 nan 0.000 0.337 96 H N -0.186 118.721 119.070 -0.273 0.000 1.452 96 H HA -0.253 4.303 4.556 -0.000 0.000 0.090 96 H C -0.098 175.206 175.328 -0.040 0.000 1.022 96 H CA 1.621 57.578 56.048 -0.152 0.000 1.901 96 H CB -1.132 28.532 29.762 -0.162 0.000 2.257 96 H HN 0.808 nan 8.280 nan 0.000 0.961 97 H N 0.000 119.259 119.070 0.315 0.000 2.539 97 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 97 H CA 0.000 nan 56.048 nan 0.000 1.023 97 H CB 0.000 nan 29.762 nan 0.000 1.292 97 H HN 0.000 nan 8.280 nan 0.000 0.496