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 2xrs_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.330 nan 4.420 nan 0.000 0.268 2 P C 0.043 177.349 177.300 0.011 0.000 1.208 2 P CA -0.005 63.104 63.100 0.016 0.000 0.777 2 P CB 0.460 32.177 31.700 0.028 0.000 0.875 3 Q N -0.487 119.316 119.800 0.005 0.000 2.317 3 Q HA 0.112 4.452 4.340 -0.000 0.000 0.220 3 Q C 0.384 176.383 176.000 -0.002 0.000 0.873 3 Q CA 0.450 56.254 55.803 0.002 0.000 0.936 3 Q CB 0.597 29.335 28.738 -0.000 0.000 1.105 3 Q HN 0.734 nan 8.270 nan 0.000 0.520 4 T N -3.650 110.902 114.554 -0.003 0.000 2.864 4 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 4 T C 0.615 175.309 174.700 -0.011 0.000 1.166 4 T CA -0.805 61.290 62.100 -0.009 0.000 1.007 4 T CB 1.188 70.049 68.868 -0.013 0.000 1.219 4 T HN 0.043 nan 8.240 nan 0.000 0.506 5 I N 0.711 121.268 120.570 -0.022 0.000 2.286 5 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 5 I C 2.187 178.284 176.117 -0.033 0.000 1.115 5 I CA 1.712 62.991 61.300 -0.034 0.000 1.392 5 I CB -0.217 37.753 38.000 -0.050 0.000 1.065 5 I HN 0.874 nan 8.210 nan 0.000 0.418 6 T N 0.373 114.910 114.554 -0.030 0.000 2.777 6 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 6 T C 1.668 176.361 174.700 -0.013 0.000 1.040 6 T CA 1.587 63.671 62.100 -0.028 0.000 1.141 6 T CB -0.253 68.597 68.868 -0.030 0.000 0.868 6 T HN 0.457 nan 8.240 nan 0.000 0.444 7 E N 0.624 120.820 120.200 -0.006 0.000 2.058 7 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 7 E C 2.196 178.809 176.600 0.022 0.000 0.997 7 E CA 0.941 57.343 56.400 0.003 0.000 0.801 7 E CB -0.284 29.417 29.700 0.002 0.000 0.746 7 E HN 0.351 nan 8.360 nan 0.000 0.450 8 L N 0.367 121.610 121.223 0.033 0.000 2.017 8 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 8 L C 2.572 179.531 176.870 0.147 0.000 1.073 8 L CA 1.221 56.114 54.840 0.088 0.000 0.745 8 L CB -0.243 41.853 42.059 0.063 0.000 0.894 8 L HN 0.282 nan 8.230 nan 0.000 0.432 9 c N -0.657 117.976 118.600 0.055 0.000 2.425 9 c HA -0.142 4.428 4.570 -0.000 0.000 0.277 9 c C 3.006 177.151 174.090 0.091 0.000 1.280 9 c CA 1.411 57.761 56.329 0.035 0.000 1.744 9 c CB -0.808 41.669 42.510 -0.054 0.000 1.989 9 c HN 0.633 nan 8.230 nan 0.000 0.491 10 S N 0.199 115.928 115.700 0.049 0.000 2.500 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.239 10 S C 1.456 176.063 174.600 0.012 0.000 0.989 10 S CA 0.966 59.182 58.200 0.027 0.000 0.951 10 S CB -0.408 62.794 63.200 0.003 0.000 0.759 10 S HN 0.725 nan 8.310 nan 0.000 0.523 11 E N -0.588 119.614 120.200 0.003 0.000 2.435 11 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 11 E C -0.623 175.752 176.600 -0.375 0.000 1.029 11 E CA 0.443 56.724 56.400 -0.198 0.000 0.865 11 E CB 0.202 29.713 29.700 -0.314 0.000 0.833 11 E HN 0.523 nan 8.360 nan 0.000 0.510 12 Y N 0.168 120.489 120.300 0.034 0.000 2.468 12 Y HA 0.359 4.910 4.550 0.001 0.000 0.342 12 Y C 0.519 176.477 175.900 0.096 0.000 1.021 12 Y CA -1.080 57.075 58.100 0.092 0.000 1.079 12 Y CB 1.120 39.652 38.460 0.120 0.000 1.226 12 Y HN -0.296 nan 8.280 nan 0.000 0.460 13 R N 0.823 121.491 120.500 0.281 0.000 2.582 13 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 13 R C -0.182 176.294 176.300 0.293 0.000 1.078 13 R CA -0.256 55.973 56.100 0.215 0.000 1.127 13 R CB 0.081 30.475 30.300 0.157 0.000 1.038 13 R HN 0.882 nan 8.270 nan 0.000 0.500 14 N N -1.079 117.749 118.700 0.213 0.000 2.747 14 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 14 N C -0.992 174.675 175.510 0.263 0.000 1.107 14 N CA 1.203 54.397 53.050 0.240 0.000 0.707 14 N CB -1.017 37.636 38.487 0.278 0.000 1.054 14 N HN 0.761 nan 8.380 nan 0.000 0.555 15 T N -2.483 112.157 114.554 0.143 0.000 2.924 15 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 15 T C -0.534 174.173 174.700 0.012 0.000 1.045 15 T CA -0.875 61.231 62.100 0.010 0.000 1.015 15 T CB 2.855 71.647 68.868 -0.126 0.000 1.103 15 T HN 0.302 nan 8.240 nan 0.000 0.496 16 Q N 0.657 120.448 119.800 -0.014 0.000 2.534 16 Q HA 0.545 4.885 4.340 -0.000 0.000 0.290 16 Q C -1.691 174.270 176.000 -0.065 0.000 0.991 16 Q CA -1.226 54.550 55.803 -0.047 0.000 0.783 16 Q CB 1.545 30.242 28.738 -0.069 0.000 1.470 16 Q HN 0.575 nan 8.270 nan 0.000 0.406 17 I N 2.252 122.753 120.570 -0.115 0.000 2.342 17 I HA 0.289 4.458 4.170 -0.000 0.000 0.291 17 I C -0.881 175.124 176.117 -0.187 0.000 1.010 17 I CA -0.498 60.739 61.300 -0.105 0.000 1.308 17 I CB 0.278 38.222 38.000 -0.094 0.000 1.400 17 I HN 0.635 nan 8.210 nan 0.000 0.488 18 Y N 3.903 124.143 120.300 -0.100 0.000 2.328 18 Y HA 0.227 4.777 4.550 0.000 0.000 0.337 18 Y C 0.811 176.635 175.900 -0.127 0.000 1.008 18 Y CA -0.325 57.728 58.100 -0.079 0.000 1.129 18 Y CB 1.473 39.899 38.460 -0.057 0.000 1.185 18 Y HN 0.412 nan 8.280 nan 0.000 0.476 19 T N 5.608 120.170 114.554 0.014 0.000 2.727 19 T HA 0.218 4.568 4.350 -0.000 0.000 0.298 19 T C 1.123 175.792 174.700 -0.051 0.000 0.942 19 T CA -0.263 61.816 62.100 -0.034 0.000 0.997 19 T CB 0.404 69.248 68.868 -0.040 0.000 0.917 19 T HN 0.477 nan 8.240 nan 0.000 0.487 20 I N 2.523 123.013 120.570 -0.135 0.000 2.512 20 I HA 0.083 4.253 4.170 -0.000 0.000 0.247 20 I C 1.472 177.487 176.117 -0.171 0.000 1.094 20 I CA 0.508 61.647 61.300 -0.269 0.000 1.427 20 I CB -1.204 36.464 38.000 -0.554 0.000 1.149 20 I HN 0.668 nan 8.210 nan 0.000 0.438 21 N N 2.378 121.010 118.700 -0.112 0.000 2.714 21 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 21 N C -0.745 174.748 175.510 -0.028 0.000 1.014 21 N CA 0.813 53.831 53.050 -0.053 0.000 0.735 21 N CB -0.805 37.661 38.487 -0.035 0.000 0.924 21 N HN 0.517 nan 8.380 nan 0.000 0.540 22 D N -1.046 119.341 120.400 -0.020 0.000 2.648 22 D HA 0.291 4.931 4.640 -0.000 0.000 0.244 22 D C -0.885 175.520 176.300 0.175 0.000 1.244 22 D CA -0.588 53.453 54.000 0.069 0.000 0.772 22 D CB 0.890 41.748 40.800 0.095 0.000 1.379 22 D HN 0.372 nan 8.370 nan 0.000 0.428 23 K N 1.082 121.597 120.400 0.192 0.000 2.168 23 K HA 0.465 4.785 4.320 -0.000 0.000 0.258 23 K C 0.190 177.001 176.600 0.352 0.000 1.010 23 K CA -0.569 55.847 56.287 0.215 0.000 0.929 23 K CB 0.778 33.331 32.500 0.089 0.000 0.998 23 K HN 0.367 nan 8.250 nan 0.000 0.479 24 I N 2.755 123.480 120.570 0.259 0.000 2.618 24 I HA -0.127 4.043 4.170 -0.000 0.000 0.284 24 I C 1.251 177.442 176.117 0.123 0.000 1.146 24 I CA -0.254 61.077 61.300 0.050 0.000 1.425 24 I CB 0.544 38.620 38.000 0.127 0.000 1.383 24 I HN 0.676 nan 8.210 nan 0.000 0.562 25 L N 6.214 127.430 121.223 -0.011 0.000 2.084 25 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 25 L C 0.988 177.940 176.870 0.137 0.000 1.074 25 L CA 1.376 56.267 54.840 0.085 0.000 0.757 25 L CB -0.045 42.039 42.059 0.041 0.000 0.918 25 L HN 0.756 nan 8.230 nan 0.000 0.444 26 S N -1.980 113.702 115.700 -0.030 0.000 2.548 26 S HA 0.469 4.939 4.470 -0.000 0.000 0.286 26 S C -1.174 173.272 174.600 -0.258 0.000 1.098 26 S CA -0.592 57.533 58.200 -0.125 0.000 0.930 26 S CB 1.390 64.524 63.200 -0.109 0.000 1.070 26 S HN 0.202 nan 8.310 nan 0.000 0.480 27 Y N 1.384 121.315 120.300 -0.615 0.000 2.350 27 Y HA 0.647 5.200 4.550 0.005 0.000 0.338 27 Y C -0.927 174.767 175.900 -0.343 0.000 0.961 27 Y CA -0.165 57.613 58.100 -0.537 0.000 1.100 27 Y CB 2.062 40.006 38.460 -0.861 0.000 1.179 27 Y HN 0.853 nan 8.280 nan 0.000 0.454 28 T N 6.468 120.553 114.554 -0.782 0.000 2.881 28 T HA 0.319 4.669 4.350 -0.000 0.000 0.290 28 T C -1.536 172.746 174.700 -0.696 0.000 1.000 28 T CA -0.816 60.948 62.100 -0.561 0.000 0.978 28 T CB 1.451 70.134 68.868 -0.308 0.000 0.997 28 T HN 0.693 nan 8.240 nan 0.000 0.443 29 E N 1.715 121.637 120.200 -0.464 0.000 2.256 29 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 29 E C -1.393 175.121 176.600 -0.143 0.000 0.877 29 E CA -0.580 55.636 56.400 -0.306 0.000 0.757 29 E CB 1.632 31.232 29.700 -0.166 0.000 1.183 29 E HN 0.530 nan 8.360 nan 0.000 0.418 30 S N 4.070 119.707 115.700 -0.105 0.000 2.521 30 S HA 0.397 4.866 4.470 -0.000 0.000 0.295 30 S C 0.156 174.732 174.600 -0.040 0.000 1.098 30 S CA -0.670 57.490 58.200 -0.066 0.000 0.999 30 S CB 0.910 64.070 63.200 -0.067 0.000 1.034 30 S HN 0.659 nan 8.310 nan 0.000 0.483 31 M N 3.494 123.078 119.600 -0.026 0.000 2.484 31 M HA 0.590 5.070 4.480 -0.000 0.000 0.307 31 M C 0.342 176.632 176.300 -0.016 0.000 1.149 31 M CA -0.598 54.693 55.300 -0.016 0.000 0.972 31 M CB 0.301 32.896 32.600 -0.008 0.000 1.400 31 M HN 0.472 nan 8.290 nan 0.000 0.508 32 A N 1.575 124.383 122.820 -0.020 0.000 2.440 32 A HA 0.612 4.932 4.320 -0.000 0.000 0.251 32 A C 0.838 178.413 177.584 -0.015 0.000 1.089 32 A CA -0.047 51.979 52.037 -0.018 0.000 0.779 32 A CB -0.150 18.837 19.000 -0.021 0.000 1.022 32 A HN 0.617 nan 8.150 nan 0.000 0.492 33 G N 1.379 110.172 108.800 -0.012 0.000 2.225 33 G HA2 0.364 4.324 3.960 -0.000 0.000 0.245 33 G HA3 0.364 4.324 3.960 -0.000 0.000 0.245 33 G C 0.552 175.446 174.900 -0.010 0.000 1.249 33 G CA 0.247 45.341 45.100 -0.009 0.000 0.919 33 G HN 0.932 nan 8.290 nan 0.000 0.486 34 K N 0.661 121.056 120.400 -0.008 0.000 3.553 34 K HA -0.139 4.181 4.320 -0.000 0.000 0.303 34 K C 0.761 177.356 176.600 -0.009 0.000 1.327 34 K CA 1.122 57.405 56.287 -0.007 0.000 0.983 34 K CB -0.912 31.584 32.500 -0.007 0.000 1.275 34 K HN 0.610 nan 8.250 nan 0.000 0.453 35 R N 1.044 121.536 120.500 -0.013 0.000 2.734 35 R HA 0.137 4.477 4.340 -0.000 0.000 0.395 35 R C -0.740 175.546 176.300 -0.024 0.000 1.096 35 R CA -0.240 55.848 56.100 -0.019 0.000 1.071 35 R CB 0.473 30.758 30.300 -0.024 0.000 1.348 35 R HN 0.143 nan 8.270 nan 0.000 0.600 36 E N 2.482 122.671 120.200 -0.018 0.000 1.865 36 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 36 E C 0.577 177.163 176.600 -0.023 0.000 1.177 36 E CA 0.166 56.554 56.400 -0.020 0.000 0.932 36 E CB 0.318 30.010 29.700 -0.013 0.000 1.066 36 E HN 0.287 nan 8.360 nan 0.000 0.405 37 M N -1.170 118.408 119.600 -0.037 0.000 2.880 37 M HA 0.658 5.138 4.480 -0.000 0.000 0.269 37 M C -1.477 174.773 176.300 -0.083 0.000 1.248 37 M CA -1.196 54.079 55.300 -0.041 0.000 0.821 37 M CB 1.554 34.135 32.600 -0.031 0.000 1.650 37 M HN -0.026 nan 8.290 nan 0.000 0.479 38 V N 1.633 121.493 119.914 -0.089 0.000 2.735 38 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 38 V C -0.917 175.087 176.094 -0.151 0.000 1.061 38 V CA -0.528 61.661 62.300 -0.184 0.000 0.913 38 V CB 2.275 34.015 31.823 -0.138 0.000 1.005 38 V HN 0.749 nan 8.190 nan 0.000 0.428 39 I N 5.377 125.806 120.570 -0.236 0.000 2.545 39 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 39 I C -0.592 175.403 176.117 -0.203 0.000 1.040 39 I CA -0.578 60.627 61.300 -0.159 0.000 1.068 39 I CB 1.965 39.875 38.000 -0.151 0.000 1.251 39 I HN 0.589 nan 8.210 nan 0.000 0.424 40 I N 2.119 122.621 120.570 -0.112 0.000 2.646 40 I HA 0.843 5.013 4.170 -0.000 0.000 0.299 40 I C -0.323 175.666 176.117 -0.212 0.000 1.036 40 I CA -0.353 60.847 61.300 -0.167 0.000 1.074 40 I CB 2.350 40.278 38.000 -0.121 0.000 1.258 40 I HN 0.598 nan 8.210 nan 0.000 0.430 41 T N 0.658 115.012 114.554 -0.334 0.000 2.901 41 T HA 0.733 5.082 4.350 -0.000 0.000 0.293 41 T C -0.956 173.430 174.700 -0.523 0.000 1.084 41 T CA -0.552 61.369 62.100 -0.298 0.000 1.008 41 T CB 1.765 70.541 68.868 -0.154 0.000 1.170 41 T HN 0.463 nan 8.240 nan 0.000 0.509 42 F N 0.493 120.476 119.950 0.055 0.000 2.579 42 F HA 0.510 5.036 4.527 -0.001 0.000 0.324 42 F C 1.608 177.435 175.800 0.046 0.000 1.058 42 F CA -1.439 56.607 58.000 0.077 0.000 0.944 42 F CB 2.264 41.329 39.000 0.109 0.000 1.245 42 F HN 0.816 nan 8.300 nan 0.000 0.477 43 K N -1.099 119.448 120.400 0.246 0.000 2.360 43 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 43 K C 1.489 178.164 176.600 0.126 0.000 1.046 43 K CA 1.596 57.968 56.287 0.142 0.000 0.945 43 K CB -0.353 32.217 32.500 0.117 0.000 0.750 43 K HN 0.597 nan 8.250 nan 0.000 0.464 44 S N 0.138 115.937 115.700 0.164 0.000 2.442 44 S HA -0.018 4.452 4.470 -0.000 0.000 0.236 44 S C 1.734 176.386 174.600 0.086 0.000 1.007 44 S CA 0.820 59.090 58.200 0.117 0.000 0.965 44 S CB -0.585 62.689 63.200 0.124 0.000 0.773 44 S HN 0.712 nan 8.310 nan 0.000 0.504 45 G N 0.330 109.182 108.800 0.086 0.000 2.195 45 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 45 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 45 G C -0.270 174.618 174.900 -0.021 0.000 0.990 45 G CA -0.017 45.100 45.100 0.029 0.000 0.639 45 G HN 0.608 nan 8.290 nan 0.000 0.514 46 E N 1.152 121.354 120.200 0.003 0.000 2.338 46 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 46 E C -0.186 176.226 176.600 -0.314 0.000 1.029 46 E CA 0.424 56.700 56.400 -0.207 0.000 0.872 46 E CB 0.907 30.499 29.700 -0.180 0.000 1.015 46 E HN 0.147 nan 8.360 nan 0.000 0.417 47 T N 2.950 117.120 114.554 -0.641 0.000 2.841 47 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 47 T C -1.019 173.168 174.700 -0.856 0.000 1.000 47 T CA -0.615 61.178 62.100 -0.511 0.000 0.977 47 T CB 0.439 69.138 68.868 -0.282 0.000 0.979 47 T HN 0.209 nan 8.240 nan 0.000 0.446 48 F N 1.382 121.317 119.950 -0.025 0.000 2.613 48 F HA 0.570 5.096 4.527 -0.001 0.000 0.314 48 F C 0.049 175.840 175.800 -0.015 0.000 1.075 48 F CA -1.133 56.862 58.000 -0.008 0.000 0.945 48 F CB 2.033 41.054 39.000 0.034 0.000 1.310 48 F HN 0.492 nan 8.300 nan 0.000 0.467 49 Q N 0.121 120.048 119.800 0.211 0.000 2.399 49 Q HA 0.831 5.171 4.340 -0.000 0.000 0.276 49 Q C -1.905 174.176 176.000 0.135 0.000 1.098 49 Q CA -1.150 54.721 55.803 0.114 0.000 0.827 49 Q CB 2.477 31.258 28.738 0.070 0.000 1.386 49 Q HN 0.422 nan 8.270 nan 0.000 0.443 50 V N 2.044 122.009 119.914 0.085 0.000 2.383 50 V HA 0.187 4.306 4.120 -0.000 0.000 0.275 50 V C -0.025 176.112 176.094 0.072 0.000 1.036 50 V CA -0.513 61.842 62.300 0.091 0.000 0.889 50 V CB 0.917 32.774 31.823 0.058 0.000 0.985 50 V HN 0.774 nan 8.190 nan 0.000 0.459 51 E N 2.575 122.843 120.200 0.112 0.000 2.404 51 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 51 E C -0.393 176.249 176.600 0.069 0.000 1.074 51 E CA -0.442 56.021 56.400 0.105 0.000 0.917 51 E CB 1.108 30.907 29.700 0.165 0.000 0.965 51 E HN 0.483 nan 8.360 nan 0.000 0.433 52 V N 4.250 124.198 119.914 0.058 0.000 2.617 52 V HA -0.006 4.114 4.120 -0.000 0.000 0.304 52 V C -1.990 174.154 176.094 0.084 0.000 1.040 52 V CA -1.031 61.291 62.300 0.038 0.000 1.149 52 V CB 0.026 31.865 31.823 0.026 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.354 nan 4.420 nan 0.000 0.265 53 P C 0.251 177.651 177.300 0.166 0.000 1.193 53 P CA 0.571 63.691 63.100 0.033 0.000 0.765 53 P CB 0.685 32.355 31.700 -0.051 0.000 0.823 54 G N 0.232 109.239 108.800 0.344 0.000 2.706 54 G HA2 0.341 4.301 3.960 -0.000 0.000 0.307 54 G HA3 0.341 4.301 3.960 -0.000 0.000 0.307 54 G C 0.597 175.529 174.900 0.055 0.000 1.307 54 G CA -0.154 45.016 45.100 0.117 0.000 0.790 54 G HN 0.317 nan 8.290 nan 0.000 0.503 55 S N -0.313 115.371 115.700 -0.027 0.000 2.515 55 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 55 S C 1.799 176.330 174.600 -0.115 0.000 0.987 55 S CA 1.596 59.768 58.200 -0.047 0.000 0.936 55 S CB -0.064 63.112 63.200 -0.040 0.000 0.766 55 S HN 0.705 nan 8.310 nan 0.000 0.528 56 Q N 1.146 120.799 119.800 -0.246 0.000 2.482 56 Q HA 0.016 4.356 4.340 -0.000 0.000 0.209 56 Q C -0.561 175.161 176.000 -0.464 0.000 0.961 56 Q CA 0.715 56.288 55.803 -0.384 0.000 0.945 56 Q CB -0.680 27.748 28.738 -0.517 0.000 1.012 56 Q HN 0.770 nan 8.270 nan 0.000 0.515 57 H N 1.120 120.139 119.070 -0.084 0.000 2.457 57 H HA 0.487 5.045 4.556 0.004 0.000 0.335 57 H C 0.169 175.484 175.328 -0.022 0.000 1.115 57 H CA -0.918 55.097 56.048 -0.055 0.000 1.219 57 H CB 1.503 31.239 29.762 -0.044 0.000 1.471 57 H HN 0.217 nan 8.280 nan 0.000 0.491 58 I N -1.049 119.592 120.570 0.119 0.000 2.970 58 I HA 0.228 4.398 4.170 -0.000 0.000 0.310 58 I C 0.392 176.553 176.117 0.074 0.000 1.010 58 I CA -0.715 60.631 61.300 0.077 0.000 1.228 58 I CB 1.037 39.077 38.000 0.067 0.000 1.433 58 I HN 0.453 nan 8.210 nan 0.000 0.573 59 D N 1.628 122.059 120.400 0.051 0.000 2.133 59 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 59 D C 2.331 178.653 176.300 0.037 0.000 0.997 59 D CA 2.138 56.160 54.000 0.038 0.000 0.840 59 D CB -0.194 40.624 40.800 0.029 0.000 0.947 59 D HN 0.796 nan 8.370 nan 0.000 0.452 60 S N 0.049 115.776 115.700 0.044 0.000 2.442 60 S HA -0.184 4.286 4.470 -0.000 0.000 0.236 60 S C 1.739 176.366 174.600 0.045 0.000 1.007 60 S CA 0.796 59.023 58.200 0.044 0.000 0.965 60 S CB -0.350 62.881 63.200 0.052 0.000 0.773 60 S HN 0.332 nan 8.310 nan 0.000 0.504 61 Q N 0.366 120.199 119.800 0.055 0.000 2.389 61 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 61 Q C 1.720 177.710 176.000 -0.017 0.000 0.944 61 Q CA 0.382 56.211 55.803 0.043 0.000 0.908 61 Q CB 0.040 28.834 28.738 0.093 0.000 1.002 61 Q HN 0.394 nan 8.270 nan 0.000 0.493 62 K N 1.331 121.722 120.400 -0.015 0.000 2.002 62 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 62 K C 1.766 178.347 176.600 -0.033 0.000 1.048 62 K CA 1.305 57.567 56.287 -0.041 0.000 0.930 62 K CB -0.203 32.286 32.500 -0.018 0.000 0.714 62 K HN 0.166 nan 8.250 nan 0.000 0.438 63 K N 0.580 120.974 120.400 -0.010 0.000 2.097 63 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 63 K C 2.201 178.798 176.600 -0.004 0.000 1.049 63 K CA 1.120 57.405 56.287 -0.004 0.000 0.933 63 K CB -0.149 32.354 32.500 0.005 0.000 0.717 63 K HN 0.136 nan 8.250 nan 0.000 0.442 64 A N 1.421 124.241 122.820 0.000 0.000 1.933 64 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 64 A C 2.078 179.660 177.584 -0.003 0.000 1.175 64 A CA 1.153 53.195 52.037 0.007 0.000 0.628 64 A CB -0.508 18.507 19.000 0.025 0.000 0.814 64 A HN 0.160 nan 8.150 nan 0.000 0.444 65 I N -0.277 120.271 120.570 -0.037 0.000 2.179 65 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 65 I C 2.434 178.536 176.117 -0.026 0.000 1.088 65 I CA 1.316 62.581 61.300 -0.059 0.000 1.357 65 I CB -0.300 37.602 38.000 -0.162 0.000 1.051 65 I HN 0.255 nan 8.210 nan 0.000 0.409 66 E N 0.508 120.695 120.200 -0.022 0.000 2.077 66 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 66 E C 2.138 178.744 176.600 0.011 0.000 0.989 66 E CA 1.019 57.417 56.400 -0.004 0.000 0.800 66 E CB -0.452 29.244 29.700 -0.005 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.236 120.742 120.500 0.009 0.000 2.081 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 67 R C 2.322 178.637 176.300 0.024 0.000 1.131 67 R CA 1.734 57.844 56.100 0.015 0.000 0.960 67 R CB -0.225 30.082 30.300 0.013 0.000 0.856 67 R HN 0.077 nan 8.270 nan 0.000 0.436 68 M N 1.285 120.900 119.600 0.025 0.000 2.108 68 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 68 M C 1.672 178.006 176.300 0.056 0.000 1.066 68 M CA 1.867 57.189 55.300 0.036 0.000 1.107 68 M CB -0.038 32.583 32.600 0.035 0.000 1.356 68 M HN 0.040 nan 8.290 nan 0.000 0.406 69 K N -0.282 120.153 120.400 0.058 0.000 2.097 69 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 69 K C 1.637 178.298 176.600 0.102 0.000 1.050 69 K CA 1.480 57.823 56.287 0.093 0.000 0.938 69 K CB -0.353 32.191 32.500 0.073 0.000 0.718 69 K HN 0.363 nan 8.250 nan 0.000 0.442 70 D N 0.252 120.688 120.400 0.060 0.000 2.104 70 D HA -0.136 4.503 4.640 -0.000 0.000 0.194 70 D C 1.869 178.189 176.300 0.034 0.000 0.994 70 D CA 1.420 55.443 54.000 0.039 0.000 0.830 70 D CB -0.488 40.326 40.800 0.024 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 1.036 115.614 114.554 0.040 0.000 2.746 71 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 71 T C 2.202 176.935 174.700 0.056 0.000 1.039 71 T CA 0.601 62.724 62.100 0.038 0.000 1.142 71 T CB -0.280 68.609 68.868 0.034 0.000 0.866 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 L N 0.464 121.742 121.223 0.092 0.000 2.083 72 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 72 L C 2.839 179.770 176.870 0.102 0.000 1.083 72 L CA 1.288 56.213 54.840 0.142 0.000 0.752 72 L CB -0.523 41.659 42.059 0.205 0.000 0.899 72 L HN 0.168 nan 8.230 nan 0.000 0.433 73 R N 0.523 121.023 120.500 -0.000 0.000 2.073 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 73 R C 2.319 178.529 176.300 -0.151 0.000 1.134 73 R CA 1.723 57.625 56.100 -0.330 0.000 0.952 73 R CB -0.263 29.838 30.300 -0.332 0.000 0.850 73 R HN 0.202 nan 8.270 nan 0.000 0.433 74 I N 0.852 121.385 120.570 -0.062 0.000 2.394 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 74 I C 1.622 177.725 176.117 -0.023 0.000 1.136 74 I CA 1.630 62.905 61.300 -0.041 0.000 1.425 74 I CB -0.164 37.821 38.000 -0.025 0.000 1.079 74 I HN 0.164 nan 8.210 nan 0.000 0.425 75 T N -0.330 114.231 114.554 0.011 0.000 2.777 75 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 75 T C 1.711 176.426 174.700 0.025 0.000 1.040 75 T CA 1.901 64.020 62.100 0.031 0.000 1.141 75 T CB -0.569 68.342 68.868 0.073 0.000 0.868 75 T HN 0.480 nan 8.240 nan 0.000 0.444 76 Y N 1.922 122.189 120.300 -0.056 0.000 2.097 76 Y HA -0.128 4.418 4.550 -0.007 0.000 0.282 76 Y C 1.982 177.837 175.900 -0.076 0.000 1.152 76 Y CA 1.293 59.353 58.100 -0.068 0.000 1.136 76 Y CB -0.599 37.788 38.460 -0.122 0.000 0.975 76 Y HN 0.120 nan 8.280 nan 0.000 0.498 77 L N -0.402 120.705 121.223 -0.193 0.000 2.141 77 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 77 L C 2.222 178.965 176.870 -0.212 0.000 1.094 77 L CA 1.806 56.510 54.840 -0.227 0.000 0.763 77 L CB -0.825 41.185 42.059 -0.082 0.000 0.908 77 L HN 0.410 nan 8.230 nan 0.000 0.437 78 T N -4.562 109.902 114.554 -0.150 0.000 3.107 78 T HA 0.078 4.428 4.350 -0.000 0.000 0.249 78 T C 0.627 175.259 174.700 -0.113 0.000 1.096 78 T CA -0.182 61.854 62.100 -0.106 0.000 1.012 78 T CB -0.022 68.810 68.868 -0.061 0.000 0.977 78 T HN 0.366 nan 8.240 nan 0.000 0.527 79 E N 0.740 120.839 120.200 -0.168 0.000 2.586 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.259 79 E C -0.771 175.800 176.600 -0.049 0.000 1.107 79 E CA 0.398 56.719 56.400 -0.132 0.000 0.754 79 E CB -2.299 27.328 29.700 -0.122 0.000 1.335 79 E HN 0.500 nan 8.360 nan 0.000 0.411 80 T N 1.188 115.726 114.554 -0.027 0.000 2.851 80 T HA 0.108 4.458 4.350 -0.000 0.000 0.298 80 T C 0.405 175.129 174.700 0.040 0.000 0.977 80 T CA -0.193 61.910 62.100 0.004 0.000 1.126 80 T CB 0.967 69.839 68.868 0.006 0.000 0.916 80 T HN 0.116 nan 8.240 nan 0.000 0.529 81 K N 4.210 124.631 120.400 0.035 0.000 2.412 81 K HA 0.185 4.505 4.320 -0.000 0.000 0.284 81 K C -0.153 176.476 176.600 0.048 0.000 1.046 81 K CA -0.182 56.134 56.287 0.049 0.000 0.999 81 K CB 0.208 32.723 32.500 0.026 0.000 0.941 81 K HN 0.547 nan 8.250 nan 0.000 0.474 82 I N 3.948 124.562 120.570 0.074 0.000 2.428 82 I HA -0.041 4.129 4.170 -0.000 0.000 0.289 82 I C 1.064 177.165 176.117 -0.027 0.000 1.019 82 I CA -0.207 61.116 61.300 0.038 0.000 1.351 82 I CB 1.319 39.372 38.000 0.089 0.000 1.412 82 I HN 0.814 nan 8.210 nan 0.000 0.513 83 D N 5.244 125.624 120.400 -0.035 0.000 2.297 83 D HA 0.076 4.716 4.640 -0.000 0.000 0.233 83 D C 0.152 176.406 176.300 -0.077 0.000 1.056 83 D CA 1.363 55.334 54.000 -0.048 0.000 0.938 83 D CB 0.473 41.253 40.800 -0.034 0.000 1.048 83 D HN 0.375 nan 8.370 nan 0.000 0.442 84 K N -0.403 119.952 120.400 -0.076 0.000 2.328 84 K HA 0.586 4.906 4.320 -0.000 0.000 0.246 84 K C -0.993 175.535 176.600 -0.121 0.000 0.955 84 K CA -0.707 55.525 56.287 -0.092 0.000 0.817 84 K CB 2.646 35.103 32.500 -0.073 0.000 1.208 84 K HN 0.056 nan 8.250 nan 0.000 0.432 85 L N 1.406 122.534 121.223 -0.159 0.000 2.341 85 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 85 L C -0.710 176.058 176.870 -0.169 0.000 1.005 85 L CA -1.029 53.679 54.840 -0.219 0.000 0.818 85 L CB 1.853 43.641 42.059 -0.452 0.000 1.259 85 L HN 0.684 nan 8.230 nan 0.000 0.418 86 c N 5.321 123.805 118.600 -0.193 0.000 2.285 86 c HA 0.735 5.305 4.570 -0.000 0.000 0.335 86 c C 0.139 174.051 174.090 -0.297 0.000 1.267 86 c CA -0.448 55.750 56.329 -0.218 0.000 1.762 86 c CB -0.059 42.300 42.510 -0.252 0.000 2.365 86 c HN 0.610 nan 8.230 nan 0.000 0.527 87 V N 4.795 124.584 119.914 -0.209 0.000 2.914 87 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 87 V C -0.814 175.210 176.094 -0.118 0.000 1.084 87 V CA -0.877 61.341 62.300 -0.136 0.000 0.963 87 V CB 1.681 33.559 31.823 0.091 0.000 1.025 87 V HN 0.913 nan 8.190 nan 0.000 0.432 88 W N 3.796 125.143 121.300 0.078 0.000 2.345 88 W HA 0.319 4.977 4.660 -0.003 0.000 0.308 88 W C 0.597 177.184 176.519 0.114 0.000 1.273 88 W CA -0.098 57.294 57.345 0.078 0.000 1.243 88 W CB 1.185 30.672 29.460 0.045 0.000 1.260 88 W HN 1.027 nan 8.180 nan 0.000 0.509 89 N N 1.166 120.053 118.700 0.311 0.000 2.336 89 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 89 N C 0.489 176.111 175.510 0.187 0.000 1.113 89 N CA 0.175 53.371 53.050 0.243 0.000 0.858 89 N CB -0.441 38.171 38.487 0.210 0.000 0.970 89 N HN 0.251 nan 8.380 nan 0.000 0.471 90 N N 0.353 119.168 118.700 0.192 0.000 2.322 90 N HA 0.019 4.759 4.740 -0.000 0.000 0.216 90 N C -0.583 174.978 175.510 0.086 0.000 1.144 90 N CA 0.090 53.209 53.050 0.116 0.000 0.830 90 N CB 0.216 38.757 38.487 0.090 0.000 1.034 90 N HN 0.006 nan 8.380 nan 0.000 0.484 91 K N -0.176 120.293 120.400 0.115 0.000 2.477 91 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 91 K C -0.984 175.665 176.600 0.081 0.000 0.952 91 K CA -0.399 55.938 56.287 0.084 0.000 0.826 91 K CB 2.039 34.598 32.500 0.099 0.000 1.331 91 K HN -0.062 nan 8.250 nan 0.000 0.437 92 T N 2.926 117.508 114.554 0.046 0.000 2.840 92 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 92 T C -2.357 172.348 174.700 0.008 0.000 0.991 92 T CA -1.329 60.785 62.100 0.023 0.000 0.964 92 T CB 1.520 70.393 68.868 0.009 0.000 0.954 92 T HN 0.252 nan 8.240 nan 0.000 0.438 93 P HA 0.136 nan 4.420 nan 0.000 0.270 93 P C 0.127 177.464 177.300 0.062 0.000 1.227 93 P CA -0.436 62.649 63.100 -0.024 0.000 0.788 93 P CB 0.375 32.038 31.700 -0.061 0.000 0.926 94 N N -0.383 118.368 118.700 0.086 0.000 2.353 94 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 94 N C -0.018 175.693 175.510 0.335 0.000 1.240 94 N CA 0.227 53.429 53.050 0.253 0.000 0.862 94 N CB 0.208 38.912 38.487 0.361 0.000 1.086 94 N HN 0.315 nan 8.380 nan 0.000 0.453 95 S N 2.351 118.256 115.700 0.341 0.000 2.462 95 S HA 0.348 4.818 4.470 -0.000 0.000 0.294 95 S C -0.173 174.637 174.600 0.350 0.000 1.144 95 S CA -0.868 57.548 58.200 0.360 0.000 1.088 95 S CB 0.347 63.782 63.200 0.391 0.000 1.009 95 S HN 0.335 nan 8.310 nan 0.000 0.484 96 I N 4.892 125.601 120.570 0.230 0.000 2.452 96 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 96 I C 1.189 177.316 176.117 0.017 0.000 1.079 96 I CA -0.207 61.123 61.300 0.050 0.000 1.387 96 I CB 1.051 39.064 38.000 0.022 0.000 1.404 96 I HN 0.883 nan 8.210 nan 0.000 0.522 97 A N 5.515 128.127 122.820 -0.347 0.000 1.973 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.210 97 A C 0.869 178.262 177.584 -0.319 0.000 1.200 97 A CA 0.771 52.430 52.037 -0.630 0.000 0.707 97 A CB 0.253 18.376 19.000 -1.461 0.000 0.862 97 A HN 0.737 nan 8.150 nan 0.000 0.461 98 A N -1.159 121.503 122.820 -0.264 0.000 2.606 98 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 98 A C -1.311 176.196 177.584 -0.128 0.000 1.082 98 A CA -0.272 51.669 52.037 -0.161 0.000 0.685 98 A CB 0.773 19.678 19.000 -0.159 0.000 1.284 98 A HN 0.652 nan 8.150 nan 0.000 0.408 99 I N 0.977 121.499 120.570 -0.080 0.000 2.686 99 I HA 0.683 4.852 4.170 -0.000 0.000 0.295 99 I C -0.331 175.760 176.117 -0.043 0.000 1.114 99 I CA -0.276 60.987 61.300 -0.061 0.000 1.038 99 I CB 2.245 40.229 38.000 -0.026 0.000 1.238 99 I HN 0.929 nan 8.210 nan 0.000 0.420 100 S N 6.758 122.432 115.700 -0.043 0.000 2.568 100 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 100 S C -0.893 173.695 174.600 -0.019 0.000 1.089 100 S CA -0.847 57.335 58.200 -0.029 0.000 0.945 100 S CB 2.149 65.328 63.200 -0.035 0.000 1.077 100 S HN 0.612 nan 8.310 nan 0.000 0.485 101 M N 1.962 121.556 119.600 -0.011 0.000 2.378 101 M HA 0.510 4.990 4.480 -0.000 0.000 0.289 101 M C -1.060 175.236 176.300 -0.006 0.000 1.136 101 M CA -0.462 54.836 55.300 -0.003 0.000 0.917 101 M CB 2.779 35.383 32.600 0.007 0.000 1.669 101 M HN 0.916 nan 8.290 nan 0.000 0.461 102 K N 0.852 121.248 120.400 -0.007 0.000 2.435 102 K HA 0.756 5.076 4.320 -0.000 0.000 0.251 102 K C -1.356 175.241 176.600 -0.005 0.000 0.954 102 K CA -0.927 55.355 56.287 -0.007 0.000 0.820 102 K CB 2.259 34.752 32.500 -0.010 0.000 1.292 102 K HN 0.544 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667