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 3le5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 3.165 123.563 120.400 -0.002 0.000 2.206 2 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 2 K C -1.363 175.236 176.600 -0.003 0.000 0.967 2 K CA -0.058 56.228 56.287 -0.002 0.000 0.844 2 K CB 1.575 34.074 32.500 -0.002 0.000 1.099 2 K HN 0.675 nan 8.250 nan 0.000 0.441 3 E N 3.119 123.317 120.200 -0.003 0.000 2.321 3 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 3 E C -1.612 174.986 176.600 -0.003 0.000 0.902 3 E CA -0.995 55.403 56.400 -0.003 0.000 0.758 3 E CB 1.576 31.274 29.700 -0.003 0.000 1.213 3 E HN 0.418 nan 8.360 nan 0.000 0.426 4 V N 0.132 120.043 119.914 -0.004 0.000 3.007 4 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 4 V C -0.407 175.685 176.094 -0.004 0.000 1.120 4 V CA -0.617 61.681 62.300 -0.004 0.000 0.980 4 V CB 1.483 33.304 31.823 -0.003 0.000 1.033 4 V HN 0.750 nan 8.190 nan 0.000 0.429 5 T N 1.474 116.026 114.554 -0.004 0.000 2.867 5 T HA 0.845 5.194 4.350 -0.000 0.000 0.282 5 T C -0.511 174.187 174.700 -0.004 0.000 1.000 5 T CA -0.434 61.663 62.100 -0.004 0.000 1.042 5 T CB 1.648 70.514 68.868 -0.003 0.000 0.973 5 T HN 1.214 nan 8.240 nan 0.000 0.465 6 I N 0.745 121.313 120.570 -0.004 0.000 2.787 6 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 6 I C -1.129 174.986 176.117 -0.004 0.000 1.365 6 I CA -0.738 60.559 61.300 -0.004 0.000 1.029 6 I CB 2.354 40.351 38.000 -0.004 0.000 1.313 6 I HN 0.861 nan 8.210 nan 0.000 0.431 7 E N 6.926 127.125 120.200 -0.002 0.000 2.249 7 E HA 0.381 4.731 4.350 -0.000 0.000 0.280 7 E C -1.067 175.532 176.600 -0.001 0.000 1.016 7 E CA -0.786 55.613 56.400 -0.001 0.000 0.830 7 E CB 1.137 30.837 29.700 0.000 0.000 1.081 7 E HN 0.394 nan 8.360 nan 0.000 0.395 8 I N 4.814 125.383 120.570 -0.000 0.000 2.352 8 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 8 I C 0.672 176.791 176.117 0.005 0.000 1.036 8 I CA 0.317 61.618 61.300 0.001 0.000 1.336 8 I CB 0.956 38.956 38.000 0.000 0.000 1.407 8 I HN 0.699 nan 8.210 nan 0.000 0.497 9 K N 3.808 124.211 120.400 0.004 0.000 2.435 9 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 9 K C 0.555 177.159 176.600 0.006 0.000 1.153 9 K CA -0.168 56.122 56.287 0.005 0.000 0.974 9 K CB 0.356 32.858 32.500 0.003 0.000 0.997 9 K HN 0.674 nan 8.250 nan 0.000 0.547 10 N N 1.258 119.962 118.700 0.006 0.000 2.479 10 N HA -0.059 4.681 4.740 -0.000 0.000 0.257 10 N C 0.430 175.946 175.510 0.010 0.000 1.232 10 N CA 0.046 53.100 53.050 0.007 0.000 0.920 10 N CB 1.206 39.696 38.487 0.005 0.000 1.105 10 N HN -0.275 nan 8.380 nan 0.000 0.444 11 K N 0.482 120.887 120.400 0.008 0.000 2.063 11 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 11 K C 1.986 178.594 176.600 0.015 0.000 1.048 11 K CA 2.115 58.408 56.287 0.009 0.000 0.928 11 K CB -1.278 31.224 32.500 0.004 0.000 0.713 11 K HN 0.922 nan 8.250 nan 0.000 0.442 12 T N -2.432 112.131 114.554 0.015 0.000 3.129 12 T HA 0.336 4.686 4.350 -0.000 0.000 0.251 12 T C 1.412 176.141 174.700 0.049 0.000 1.117 12 T CA 0.282 62.396 62.100 0.023 0.000 1.034 12 T CB -0.387 68.489 68.868 0.013 0.000 0.968 12 T HN 0.599 nan 8.240 nan 0.000 0.526 13 G N 2.286 111.110 108.800 0.041 0.000 2.594 13 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.297 13 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.297 13 G C -0.122 174.797 174.900 0.032 0.000 1.273 13 G CA 0.155 45.281 45.100 0.044 0.000 0.974 13 G HN 0.613 nan 8.290 nan 0.000 0.552 14 L N 0.844 122.074 121.223 0.011 0.000 2.784 14 L HA 0.453 4.793 4.340 -0.000 0.000 0.241 14 L C 0.399 177.237 176.870 -0.053 0.000 1.352 14 L CA -0.364 54.463 54.840 -0.022 0.000 0.911 14 L CB 0.376 42.404 42.059 -0.051 0.000 1.227 14 L HN 0.618 nan 8.230 nan 0.000 0.501 15 H N 0.240 119.301 119.070 -0.014 0.000 2.824 15 H HA 0.796 5.352 4.556 -0.000 0.000 0.345 15 H C -0.236 175.077 175.328 -0.026 0.000 1.252 15 H CA -0.384 55.654 56.048 -0.016 0.000 1.246 15 H CB 2.263 32.016 29.762 -0.016 0.000 1.908 15 H HN 0.224 nan 8.280 nan 0.000 0.601 16 A N 1.829 124.801 122.820 0.254 0.000 2.883 16 A HA 0.118 4.438 4.320 -0.000 0.000 0.238 16 A C 0.730 178.342 177.584 0.046 0.000 1.307 16 A CA -0.455 51.627 52.037 0.076 0.000 1.267 16 A CB -0.171 18.851 19.000 0.038 0.000 1.294 16 A HN 0.663 nan 8.150 nan 0.000 0.834 17 R N 1.427 121.925 120.500 -0.003 0.000 2.088 17 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 17 R C -1.091 175.155 176.300 -0.090 0.000 1.136 17 R CA 2.921 59.008 56.100 -0.022 0.000 0.926 17 R CB -1.076 29.172 30.300 -0.086 0.000 0.837 17 R HN 0.485 nan 8.270 nan 0.000 0.429 18 P HA -0.053 nan 4.420 nan 0.000 0.215 18 P C 0.837 177.795 177.300 -0.570 0.000 1.157 18 P CA 2.076 64.563 63.100 -1.023 0.000 0.863 18 P CB -0.266 30.628 31.700 -1.343 0.000 0.787 19 A N 0.395 123.037 122.820 -0.297 0.000 1.841 19 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 19 A C 2.421 180.056 177.584 0.086 0.000 1.199 19 A CA 2.623 54.612 52.037 -0.079 0.000 0.621 19 A CB -1.774 17.187 19.000 -0.065 0.000 0.835 19 A HN 0.180 nan 8.150 nan 0.000 0.445 20 A N -0.943 121.914 122.820 0.061 0.000 1.948 20 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 20 A C 2.057 179.723 177.584 0.137 0.000 1.177 20 A CA 1.942 54.035 52.037 0.093 0.000 0.636 20 A CB -0.627 18.415 19.000 0.071 0.000 0.815 20 A HN 0.423 nan 8.150 nan 0.000 0.449 21 L N -2.040 119.290 121.223 0.178 0.000 2.046 21 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 21 L C 2.292 179.331 176.870 0.282 0.000 1.077 21 L CA 1.942 56.923 54.840 0.235 0.000 0.747 21 L CB -0.998 41.270 42.059 0.348 0.000 0.896 21 L HN 0.542 nan 8.230 nan 0.000 0.432 22 F N -0.626 119.478 119.950 0.255 0.000 2.113 22 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 22 F C 2.272 178.154 175.800 0.135 0.000 1.103 22 F CA 1.347 59.493 58.000 0.243 0.000 1.248 22 F CB -0.176 39.003 39.000 0.299 0.000 0.999 22 F HN -0.158 nan 8.300 nan 0.000 0.475 23 V N 0.510 120.620 119.914 0.327 0.000 2.343 23 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 23 V C 2.825 178.936 176.094 0.029 0.000 1.051 23 V CA 2.420 64.823 62.300 0.172 0.000 1.036 23 V CB -1.758 30.169 31.823 0.174 0.000 0.654 23 V HN 0.587 nan 8.190 nan 0.000 0.451 24 Q N -0.628 119.199 119.800 0.045 0.000 2.046 24 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 24 Q C 2.220 178.200 176.000 -0.032 0.000 0.975 24 Q CA 2.414 58.222 55.803 0.008 0.000 0.836 24 Q CB -1.494 27.261 28.738 0.029 0.000 0.896 24 Q HN 0.639 nan 8.270 nan 0.000 0.428 25 T N 0.497 115.029 114.554 -0.036 0.000 2.867 25 T HA 0.087 4.437 4.350 -0.000 0.000 0.268 25 T C 2.231 176.910 174.700 -0.035 0.000 1.057 25 T CA 1.219 63.292 62.100 -0.045 0.000 1.136 25 T CB -0.459 68.391 68.868 -0.030 0.000 0.874 25 T HN 0.728 nan 8.240 nan 0.000 0.466 26 A N 1.125 123.839 122.820 -0.177 0.000 2.019 26 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 26 A C 2.408 180.004 177.584 0.020 0.000 1.164 26 A CA 1.496 53.447 52.037 -0.143 0.000 0.644 26 A CB -0.435 18.358 19.000 -0.345 0.000 0.805 26 A HN 0.452 nan 8.150 nan 0.000 0.449 27 S N -0.631 115.046 115.700 -0.039 0.000 2.558 27 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 27 S C 1.715 176.250 174.600 -0.108 0.000 0.975 27 S CA 0.680 58.849 58.200 -0.052 0.000 0.912 27 S CB 0.176 63.345 63.200 -0.052 0.000 0.776 27 S HN 0.570 nan 8.310 nan 0.000 0.526 28 K N 0.773 121.041 120.400 -0.220 0.000 2.283 28 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 28 K C 0.186 176.462 176.600 -0.541 0.000 1.048 28 K CA 0.519 56.537 56.287 -0.450 0.000 0.948 28 K CB -0.454 31.626 32.500 -0.700 0.000 0.742 28 K HN 0.489 nan 8.250 nan 0.000 0.458 29 F N 0.310 120.212 119.950 -0.080 0.000 2.425 29 F HA 0.249 4.776 4.527 0.000 0.000 0.331 29 F C 1.759 177.513 175.800 -0.077 0.000 1.085 29 F CA -0.818 57.138 58.000 -0.074 0.000 1.028 29 F CB 1.555 40.507 39.000 -0.080 0.000 1.177 29 F HN -0.049 nan 8.300 nan 0.000 0.487 30 S N -0.983 114.787 115.700 0.117 0.000 2.496 30 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 30 S C 0.638 175.245 174.600 0.012 0.000 0.996 30 S CA -0.146 58.075 58.200 0.034 0.000 0.927 30 S CB -0.477 62.736 63.200 0.022 0.000 0.774 30 S HN 0.439 nan 8.310 nan 0.000 0.524 31 S N 2.417 118.136 115.700 0.031 0.000 2.568 31 S HA 0.104 4.573 4.470 -0.000 0.000 0.282 31 S C 0.056 174.584 174.600 -0.120 0.000 1.338 31 S CA -0.345 57.837 58.200 -0.029 0.000 1.045 31 S CB 0.243 63.424 63.200 -0.032 0.000 0.873 31 S HN 0.499 nan 8.310 nan 0.000 0.516 32 Q N 1.416 121.099 119.800 -0.194 0.000 2.263 32 Q HA 0.200 4.540 4.340 -0.000 0.000 0.270 32 Q C -0.595 175.080 176.000 -0.541 0.000 1.104 32 Q CA 0.548 56.051 55.803 -0.501 0.000 0.909 32 Q CB 0.022 28.356 28.738 -0.674 0.000 1.214 32 Q HN 0.500 nan 8.270 nan 0.000 0.400 33 I N 3.085 123.347 120.570 -0.514 0.000 2.362 33 I HA 0.375 4.544 4.170 -0.000 0.000 0.289 33 I C -0.258 175.688 176.117 -0.285 0.000 0.994 33 I CA -0.714 60.428 61.300 -0.263 0.000 1.158 33 I CB 0.898 38.814 38.000 -0.139 0.000 1.315 33 I HN 0.436 nan 8.210 nan 0.000 0.451 34 W N 5.152 126.497 121.300 0.075 0.000 2.671 34 W HA 0.715 5.374 4.660 -0.000 0.000 0.360 34 W C -0.802 175.788 176.519 0.119 0.000 1.128 34 W CA -0.711 56.687 57.345 0.088 0.000 1.184 34 W CB 2.075 31.567 29.460 0.054 0.000 1.415 34 W HN 0.045 nan 8.180 nan 0.000 0.604 35 V N 0.803 120.936 119.914 0.365 0.000 2.808 35 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 35 V C -0.798 175.383 176.094 0.145 0.000 1.099 35 V CA -0.913 61.515 62.300 0.212 0.000 0.920 35 V CB 2.181 34.078 31.823 0.123 0.000 1.014 35 V HN 0.535 nan 8.190 nan 0.000 0.425 36 E N 3.250 123.501 120.200 0.085 0.000 2.292 36 E HA 0.674 5.024 4.350 -0.000 0.000 0.272 36 E C -1.415 175.196 176.600 0.018 0.000 0.881 36 E CA -0.762 55.665 56.400 0.045 0.000 0.754 36 E CB 2.445 32.159 29.700 0.024 0.000 1.201 36 E HN 0.693 nan 8.360 nan 0.000 0.425 37 K N 3.280 123.685 120.400 0.008 0.000 2.502 37 K HA 0.169 4.489 4.320 -0.000 0.000 0.257 37 K C -0.920 175.678 176.600 -0.003 0.000 0.938 37 K CA -0.464 55.822 56.287 -0.001 0.000 0.819 37 K CB 1.438 33.934 32.500 -0.007 0.000 1.333 37 K HN 0.558 nan 8.250 nan 0.000 0.434 38 D N 2.375 122.772 120.400 -0.006 0.000 2.713 38 D HA -0.258 4.382 4.640 -0.000 0.000 0.231 38 D C -0.332 175.963 176.300 -0.008 0.000 1.173 38 D CA 2.100 56.096 54.000 -0.007 0.000 0.628 38 D CB -1.128 39.669 40.800 -0.006 0.000 1.033 38 D HN 0.965 nan 8.370 nan 0.000 0.419 39 N N -2.438 116.256 118.700 -0.010 0.000 2.915 39 N HA -0.276 4.464 4.740 -0.000 0.000 0.192 39 N C 0.105 175.607 175.510 -0.013 0.000 1.128 39 N CA 1.176 54.216 53.050 -0.016 0.000 1.079 39 N CB -0.573 37.906 38.487 -0.014 0.000 0.964 39 N HN 0.317 nan 8.380 nan 0.000 0.561 40 K N 2.579 122.977 120.400 -0.003 0.000 2.412 40 K HA 0.214 4.534 4.320 -0.000 0.000 0.281 40 K C -0.607 176.004 176.600 0.018 0.000 1.027 40 K CA 0.337 56.629 56.287 0.008 0.000 0.989 40 K CB 0.780 33.286 32.500 0.011 0.000 0.935 40 K HN 0.127 nan 8.250 nan 0.000 0.475 41 K N 4.455 124.873 120.400 0.029 0.000 2.463 41 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 41 K C -1.085 175.598 176.600 0.139 0.000 0.942 41 K CA -0.882 55.441 56.287 0.060 0.000 0.814 41 K CB 1.195 33.682 32.500 -0.021 0.000 1.122 41 K HN 0.475 nan 8.250 nan 0.000 0.425 42 V N 0.455 120.486 119.914 0.195 0.000 3.181 42 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 42 V C -0.707 175.559 176.094 0.287 0.000 1.173 42 V CA -1.092 61.330 62.300 0.204 0.000 1.052 42 V CB 1.699 33.595 31.823 0.121 0.000 1.123 42 V HN 0.792 nan 8.190 nan 0.000 0.454 43 N N 0.649 119.451 118.700 0.170 0.000 2.472 43 N HA 0.469 5.209 4.740 -0.000 0.000 0.277 43 N C 0.589 176.157 175.510 0.096 0.000 1.081 43 N CA 0.246 53.330 53.050 0.058 0.000 0.973 43 N CB 1.728 40.218 38.487 0.004 0.000 1.105 43 N HN 1.043 nan 8.380 nan 0.000 0.470 44 A N 3.465 126.336 122.820 0.085 0.000 2.252 44 A HA 0.049 4.368 4.320 -0.000 0.000 0.207 44 A C 1.207 178.881 177.584 0.149 0.000 1.194 44 A CA 0.790 52.986 52.037 0.264 0.000 0.809 44 A CB -0.044 19.122 19.000 0.277 0.000 0.814 44 A HN 0.773 nan 8.150 nan 0.000 0.482 45 K N -0.891 119.538 120.400 0.050 0.000 2.425 45 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 45 K C 0.526 177.151 176.600 0.041 0.000 1.128 45 K CA 0.209 56.510 56.287 0.023 0.000 1.000 45 K CB 0.644 33.125 32.500 -0.031 0.000 0.961 45 K HN 0.201 nan 8.250 nan 0.000 0.555 46 S N 1.896 117.626 115.700 0.050 0.000 2.494 46 S HA 0.093 4.562 4.470 -0.000 0.000 0.312 46 S C 1.099 175.739 174.600 0.066 0.000 1.121 46 S CA -0.391 57.838 58.200 0.049 0.000 1.068 46 S CB -0.045 63.184 63.200 0.047 0.000 1.141 46 S HN 0.223 nan 8.310 nan 0.000 0.527 47 I N 5.732 126.338 120.570 0.058 0.000 2.264 47 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 47 I C 1.862 178.005 176.117 0.043 0.000 1.111 47 I CA 1.641 62.976 61.300 0.059 0.000 1.382 47 I CB -0.091 37.937 38.000 0.046 0.000 1.060 47 I HN 0.671 nan 8.210 nan 0.000 0.418 48 M N -0.085 119.537 119.600 0.036 0.000 2.619 48 M HA 0.170 4.650 4.480 -0.000 0.000 0.251 48 M C 1.789 178.108 176.300 0.032 0.000 1.106 48 M CA 0.942 56.259 55.300 0.028 0.000 1.086 48 M CB -0.699 31.915 32.600 0.023 0.000 1.465 48 M HN 0.250 nan 8.290 nan 0.000 0.506 49 G N -0.937 107.889 108.800 0.043 0.000 2.656 49 G HA2 0.051 4.011 3.960 -0.000 0.000 0.211 49 G HA3 0.051 4.011 3.960 -0.000 0.000 0.211 49 G C 1.280 176.208 174.900 0.046 0.000 1.137 49 G CA -0.044 45.086 45.100 0.050 0.000 0.802 49 G HN 0.328 nan 8.290 nan 0.000 0.527 50 I N 1.825 122.423 120.570 0.047 0.000 2.286 50 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 50 I C 2.763 178.874 176.117 -0.009 0.000 1.115 50 I CA 0.866 62.176 61.300 0.017 0.000 1.392 50 I CB -0.858 37.160 38.000 0.029 0.000 1.065 50 I HN 0.142 nan 8.210 nan 0.000 0.418 51 M N 0.895 120.496 119.600 0.002 0.000 2.080 51 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 51 M C 2.406 178.703 176.300 -0.006 0.000 1.068 51 M CA 1.929 57.225 55.300 -0.007 0.000 1.109 51 M CB -1.814 30.787 32.600 0.001 0.000 1.342 51 M HN 0.342 nan 8.290 nan 0.000 0.405 52 S N 0.148 115.850 115.700 0.005 0.000 2.507 52 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 52 S C 2.004 176.605 174.600 0.002 0.000 0.988 52 S CA 0.682 58.886 58.200 0.006 0.000 0.944 52 S CB -0.651 62.558 63.200 0.016 0.000 0.762 52 S HN 0.437 nan 8.310 nan 0.000 0.526 53 L N 1.059 122.280 121.223 -0.003 0.000 2.127 53 L HA 0.188 4.528 4.340 -0.000 0.000 0.203 53 L C 1.497 178.357 176.870 -0.017 0.000 1.080 53 L CA 0.643 55.478 54.840 -0.008 0.000 0.768 53 L CB -1.174 40.876 42.059 -0.016 0.000 0.924 53 L HN 0.591 nan 8.230 nan 0.000 0.444 54 G N 1.175 109.961 108.800 -0.024 0.000 2.502 54 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.273 54 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.273 54 G C -0.348 174.532 174.900 -0.033 0.000 1.021 54 G CA -0.119 44.965 45.100 -0.028 0.000 1.333 54 G HN 0.082 nan 8.290 nan 0.000 0.508 55 V N 2.112 121.996 119.914 -0.049 0.000 2.304 55 V HA 0.402 4.522 4.120 -0.000 0.000 0.262 55 V C 0.978 177.044 176.094 -0.045 0.000 1.061 55 V CA -0.129 62.141 62.300 -0.050 0.000 0.872 55 V CB 0.899 32.677 31.823 -0.074 0.000 1.077 55 V HN 0.709 nan 8.190 nan 0.000 0.480 56 S N 3.720 119.401 115.700 -0.031 0.000 2.564 56 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 56 S C 0.201 174.790 174.600 -0.018 0.000 1.333 56 S CA -0.438 57.748 58.200 -0.024 0.000 1.048 56 S CB 0.668 63.858 63.200 -0.018 0.000 0.900 56 S HN 0.802 nan 8.310 nan 0.000 0.505 57 Q N 0.515 120.307 119.800 -0.014 0.000 2.398 57 Q HA 0.120 4.460 4.340 -0.000 0.000 0.329 57 Q C 1.298 177.297 176.000 -0.000 0.000 1.079 57 Q CA 1.342 57.143 55.803 -0.002 0.000 1.041 57 Q CB -0.192 28.546 28.738 -0.000 0.000 1.084 57 Q HN 1.140 nan 8.270 nan 0.000 0.386 58 G N 3.297 112.100 108.800 0.005 0.000 2.234 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 58 G C -0.223 174.677 174.900 0.001 0.000 0.997 58 G CA -0.013 45.089 45.100 0.003 0.000 0.623 58 G HN 0.650 nan 8.290 nan 0.000 0.514 59 N N 0.767 119.465 118.700 -0.003 0.000 2.483 59 N HA 0.429 5.168 4.740 -0.000 0.000 0.264 59 N C 0.234 175.743 175.510 -0.003 0.000 1.197 59 N CA 0.122 53.169 53.050 -0.006 0.000 0.927 59 N CB 1.593 40.072 38.487 -0.013 0.000 1.065 59 N HN 0.234 nan 8.380 nan 0.000 0.461 60 V N 2.879 122.792 119.914 -0.001 0.000 2.432 60 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 60 V C 0.490 176.584 176.094 0.001 0.000 1.043 60 V CA -0.691 61.610 62.300 0.002 0.000 0.925 60 V CB 0.935 32.760 31.823 0.003 0.000 0.985 60 V HN 0.461 nan 8.190 nan 0.000 0.466 61 V N 2.504 122.420 119.914 0.003 0.000 2.919 61 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 61 V C -0.478 175.630 176.094 0.022 0.000 1.077 61 V CA -1.169 61.134 62.300 0.005 0.000 0.977 61 V CB 1.912 33.728 31.823 -0.013 0.000 1.039 61 V HN 0.770 nan 8.190 nan 0.000 0.441 62 K N 3.105 123.524 120.400 0.032 0.000 2.334 62 K HA 0.633 4.952 4.320 -0.000 0.000 0.265 62 K C -1.001 175.651 176.600 0.086 0.000 1.039 62 K CA -0.542 55.773 56.287 0.046 0.000 0.920 62 K CB 0.900 33.418 32.500 0.029 0.000 1.160 62 K HN 0.798 nan 8.250 nan 0.000 0.451 63 L N 2.717 124.002 121.223 0.103 0.000 2.357 63 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 63 L C -0.308 176.647 176.870 0.142 0.000 1.080 63 L CA -0.630 54.303 54.840 0.156 0.000 0.803 63 L CB 1.613 43.771 42.059 0.166 0.000 1.174 63 L HN 0.679 nan 8.230 nan 0.000 0.443 64 S N 0.808 116.626 115.700 0.197 0.000 2.626 64 S HA 0.725 5.195 4.470 -0.000 0.000 0.275 64 S C -0.839 173.905 174.600 0.240 0.000 1.175 64 S CA -0.824 57.497 58.200 0.202 0.000 0.982 64 S CB 1.673 65.004 63.200 0.218 0.000 1.093 64 S HN 0.748 nan 8.310 nan 0.000 0.472 65 A N 1.955 124.850 122.820 0.125 0.000 2.303 65 A HA 0.787 5.107 4.320 -0.000 0.000 0.320 65 A C -0.279 177.367 177.584 0.103 0.000 1.192 65 A CA -0.580 51.496 52.037 0.065 0.000 0.821 65 A CB 1.004 19.970 19.000 -0.057 0.000 1.188 65 A HN 0.867 nan 8.150 nan 0.000 0.492 66 E N 2.458 122.738 120.200 0.133 0.000 2.145 66 E HA 0.575 4.925 4.350 -0.000 0.000 0.262 66 E C 0.092 176.729 176.600 0.062 0.000 0.883 66 E CA -0.029 56.456 56.400 0.141 0.000 0.748 66 E CB 1.105 30.979 29.700 0.290 0.000 1.140 66 E HN 1.253 nan 8.360 nan 0.000 0.417 67 G N 3.363 112.188 108.800 0.041 0.000 2.345 67 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.285 67 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.285 67 G C -0.200 174.713 174.900 0.022 0.000 1.297 67 G CA -0.327 44.789 45.100 0.026 0.000 0.875 67 G HN 0.465 nan 8.290 nan 0.000 0.506 68 D N 0.281 120.696 120.400 0.024 0.000 2.144 68 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 68 D C 1.181 177.500 176.300 0.033 0.000 0.978 68 D CA 1.902 55.918 54.000 0.027 0.000 0.833 68 D CB 0.034 40.850 40.800 0.027 0.000 0.961 68 D HN 0.526 nan 8.370 nan 0.000 0.470 69 D N 0.015 120.445 120.400 0.050 0.000 2.755 69 D HA -0.018 4.622 4.640 -0.000 0.000 0.257 69 D C 1.185 177.469 176.300 -0.027 0.000 1.291 69 D CA -0.147 53.895 54.000 0.070 0.000 0.836 69 D CB -0.448 40.482 40.800 0.217 0.000 1.059 69 D HN 0.320 nan 8.370 nan 0.000 0.486 70 E N 0.962 121.136 120.200 -0.044 0.000 2.110 70 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 70 E C 1.052 177.562 176.600 -0.149 0.000 0.988 70 E CA 0.934 57.281 56.400 -0.089 0.000 0.804 70 E CB -0.327 29.358 29.700 -0.026 0.000 0.745 70 E HN 0.392 nan 8.360 nan 0.000 0.458 71 E N 0.814 120.950 120.200 -0.108 0.000 2.152 71 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 71 E C 1.892 178.385 176.600 -0.178 0.000 0.983 71 E CA 1.024 57.358 56.400 -0.111 0.000 0.818 71 E CB 0.048 29.715 29.700 -0.055 0.000 0.758 71 E HN 0.335 nan 8.360 nan 0.000 0.467 72 E N 1.020 121.098 120.200 -0.205 0.000 2.106 72 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 72 E C 1.907 177.966 176.600 -0.901 0.000 0.984 72 E CA 1.155 57.408 56.400 -0.244 0.000 0.806 72 E CB -0.095 29.673 29.700 0.112 0.000 0.750 72 E HN 0.250 nan 8.360 nan 0.000 0.458 73 A N 0.785 122.784 122.820 -1.367 0.000 1.897 73 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 73 A C 2.037 179.175 177.584 -0.744 0.000 1.181 73 A CA 0.867 51.789 52.037 -1.857 0.000 0.620 73 A CB -0.285 18.068 19.000 -1.078 0.000 0.821 73 A HN 0.124 nan 8.150 nan 0.000 0.443 74 I N 0.269 120.587 120.570 -0.420 0.000 2.546 74 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 74 I C 2.540 178.561 176.117 -0.161 0.000 1.163 74 I CA 1.664 62.844 61.300 -0.201 0.000 1.457 74 I CB -1.130 36.805 38.000 -0.108 0.000 1.092 74 I HN 0.448 nan 8.210 nan 0.000 0.434 75 K N 1.618 121.901 120.400 -0.195 0.000 2.025 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 75 K C 2.233 178.780 176.600 -0.089 0.000 1.049 75 K CA 1.294 57.513 56.287 -0.114 0.000 0.933 75 K CB -0.645 31.801 32.500 -0.091 0.000 0.714 75 K HN 0.415 nan 8.250 nan 0.000 0.438 76 A N 0.409 123.160 122.820 -0.114 0.000 2.015 76 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 76 A C 2.329 179.889 177.584 -0.040 0.000 1.163 76 A CA 1.480 53.514 52.037 -0.005 0.000 0.646 76 A CB -0.432 18.695 19.000 0.211 0.000 0.806 76 A HN 0.467 nan 8.150 nan 0.000 0.448 77 L N -1.025 120.140 121.223 -0.098 0.000 2.179 77 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 77 L C 2.384 179.267 176.870 0.021 0.000 1.096 77 L CA 0.547 55.350 54.840 -0.062 0.000 0.779 77 L CB -0.234 41.769 42.059 -0.093 0.000 0.922 77 L HN 0.232 nan 8.230 nan 0.000 0.443 78 V N -0.320 119.589 119.914 -0.010 0.000 2.453 78 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 78 V C 2.016 178.084 176.094 -0.043 0.000 1.048 78 V CA 1.495 63.791 62.300 -0.007 0.000 1.049 78 V CB -0.354 31.462 31.823 -0.012 0.000 0.672 78 V HN 0.393 nan 8.190 nan 0.000 0.457 79 D N 0.082 120.451 120.400 -0.051 0.000 2.103 79 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 79 D C 1.979 178.209 176.300 -0.118 0.000 0.997 79 D CA 1.434 55.397 54.000 -0.062 0.000 0.833 79 D CB -0.515 40.262 40.800 -0.038 0.000 0.961 79 D HN 0.282 nan 8.370 nan 0.000 0.447 80 L N 1.017 122.153 121.223 -0.146 0.000 1.997 80 L HA -0.179 4.160 4.340 -0.000 0.000 0.216 80 L C 2.277 178.784 176.870 -0.604 0.000 1.074 80 L CA 1.506 56.159 54.840 -0.311 0.000 0.763 80 L CB -0.579 41.346 42.059 -0.223 0.000 0.890 80 L HN 0.093 nan 8.230 nan 0.000 0.434 81 I N -0.839 119.490 120.570 -0.402 0.000 2.335 81 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 81 I C 2.162 178.160 176.117 -0.198 0.000 1.129 81 I CA 1.493 62.596 61.300 -0.330 0.000 1.402 81 I CB -0.371 37.615 38.000 -0.022 0.000 1.069 81 I HN 0.443 nan 8.210 nan 0.000 0.424 82 E N 0.214 120.328 120.200 -0.144 0.000 2.250 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 82 E C 2.134 178.691 176.600 -0.071 0.000 0.986 82 E CA 1.057 57.413 56.400 -0.072 0.000 0.849 82 E CB 0.031 29.703 29.700 -0.046 0.000 0.797 82 E HN 0.454 nan 8.360 nan 0.000 0.482 83 S N 1.068 116.699 115.700 -0.115 0.000 2.507 83 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 83 S C 0.933 175.507 174.600 -0.043 0.000 0.988 83 S CA 0.617 58.771 58.200 -0.076 0.000 0.944 83 S CB -0.233 62.913 63.200 -0.089 0.000 0.762 83 S HN 0.170 nan 8.310 nan 0.000 0.526 84 K N -0.714 119.645 120.400 -0.068 0.000 3.281 84 K HA -0.231 4.089 4.320 -0.000 0.000 0.295 84 K C -0.121 176.676 176.600 0.329 0.000 1.233 84 K CA 0.737 57.098 56.287 0.123 0.000 0.866 84 K CB -2.271 30.301 32.500 0.120 0.000 1.265 84 K HN 0.475 nan 8.250 nan 0.000 0.482 85 F N -3.658 116.313 119.950 0.036 0.000 2.619 85 F HA -0.267 4.260 4.527 -0.000 0.000 0.425 85 F C 1.116 176.930 175.800 0.024 0.000 0.575 85 F CA 1.089 59.114 58.000 0.040 0.000 1.289 85 F CB -1.774 37.252 39.000 0.043 0.000 1.859 85 F HN 0.312 nan 8.300 nan 0.000 0.280 86 G N -0.042 108.845 108.800 0.145 0.000 2.528 86 G HA2 0.554 4.514 3.960 -0.000 0.000 0.289 86 G HA3 0.554 4.514 3.960 -0.000 0.000 0.289 86 G C -0.104 174.838 174.900 0.069 0.000 1.192 86 G CA 0.833 46.006 45.100 0.121 0.000 0.921 86 G HN 0.380 nan 8.290 nan 0.000 0.512 87 E N 0.000 120.229 120.200 0.048 0.000 2.725 87 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 87 E CA 0.000 56.425 56.400 0.041 0.000 0.976 87 E CB 0.000 29.745 29.700 0.075 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440