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 2rld_1_B DATA FIRST_RESID 6 DATA SEQUENCE KDNVVKDKSL EFAVRIVNLY KFLVNEQKEF VXSKQILRSG TSIGANIREA DATA SEQUENCE EQAQSRADFI NKLNIALKEA NETEYWLELL IRTEYITREQ YESINNDSTE DATA SEQUENCE INKLLISIIK T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.619 176.600 0.031 0.000 0.988 6 K CA 0.000 56.300 56.287 0.022 0.000 0.838 6 K CB 0.000 32.514 32.500 0.023 0.000 1.064 7 D N 1.633 122.060 120.400 0.045 0.000 2.092 7 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 7 D C 1.338 177.665 176.300 0.044 0.000 0.994 7 D CA 1.444 55.480 54.000 0.062 0.000 0.828 7 D CB -0.547 40.297 40.800 0.074 0.000 0.963 7 D HN 0.080 nan 8.370 nan 0.000 0.450 8 N N 0.182 118.902 118.700 0.033 0.000 2.216 8 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 8 N C 2.091 177.613 175.510 0.022 0.000 1.017 8 N CA 0.726 53.792 53.050 0.026 0.000 0.861 8 N CB -0.062 38.437 38.487 0.021 0.000 0.986 8 N HN 0.142 nan 8.380 nan 0.000 0.428 9 V N 0.947 120.871 119.914 0.018 0.000 2.295 9 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 9 V C 2.402 178.502 176.094 0.010 0.000 1.049 9 V CA 1.181 63.488 62.300 0.012 0.000 1.024 9 V CB -0.529 31.299 31.823 0.008 0.000 0.648 9 V HN 0.087 nan 8.190 nan 0.000 0.447 10 V N -0.592 119.328 119.914 0.009 0.000 2.515 10 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 10 V C 2.467 178.567 176.094 0.010 0.000 1.058 10 V CA 2.006 64.305 62.300 -0.000 0.000 1.064 10 V CB -0.342 31.476 31.823 -0.007 0.000 0.675 10 V HN 0.563 nan 8.190 nan 0.000 0.461 11 K N -0.094 120.318 120.400 0.020 0.000 2.009 11 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 11 K C 1.950 178.567 176.600 0.029 0.000 1.049 11 K CA 2.168 58.470 56.287 0.026 0.000 0.929 11 K CB -0.401 32.118 32.500 0.030 0.000 0.714 11 K HN 0.566 nan 8.250 nan 0.000 0.440 12 D N 0.712 121.127 120.400 0.026 0.000 2.097 12 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 12 D C 1.611 177.933 176.300 0.038 0.000 0.989 12 D CA 1.514 55.531 54.000 0.029 0.000 0.827 12 D CB 0.185 40.998 40.800 0.023 0.000 0.966 12 D HN 0.049 nan 8.370 nan 0.000 0.456 13 K N -0.280 120.139 120.400 0.031 0.000 2.097 13 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 13 K C 2.316 178.962 176.600 0.076 0.000 1.050 13 K CA 1.278 57.589 56.287 0.040 0.000 0.938 13 K CB -0.094 32.409 32.500 0.005 0.000 0.718 13 K HN 0.214 nan 8.250 nan 0.000 0.442 14 S N 1.121 116.858 115.700 0.061 0.000 2.383 14 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 14 S C 2.001 176.682 174.600 0.135 0.000 1.026 14 S CA 0.724 58.986 58.200 0.103 0.000 0.981 14 S CB -0.319 62.914 63.200 0.055 0.000 0.818 14 S HN 0.190 nan 8.310 nan 0.000 0.472 15 L N 1.973 123.247 121.223 0.085 0.000 2.027 15 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 15 L C 2.541 179.453 176.870 0.071 0.000 1.074 15 L CA 1.888 56.767 54.840 0.066 0.000 0.745 15 L CB -0.744 41.340 42.059 0.042 0.000 0.898 15 L HN 0.130 nan 8.230 nan 0.000 0.433 16 E N -0.711 119.537 120.200 0.081 0.000 2.085 16 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 16 E C 2.123 178.786 176.600 0.105 0.000 0.994 16 E CA 1.461 57.907 56.400 0.077 0.000 0.801 16 E CB -0.581 29.163 29.700 0.074 0.000 0.743 16 E HN 0.546 nan 8.360 nan 0.000 0.453 17 F N 1.461 121.411 119.950 -0.001 0.000 2.146 17 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 17 F C 2.248 178.051 175.800 0.004 0.000 1.096 17 F CA 1.216 59.216 58.000 -0.000 0.000 1.275 17 F CB -0.381 38.618 39.000 -0.001 0.000 1.008 17 F HN -0.019 nan 8.300 nan 0.000 0.480 18 A N -0.130 122.710 122.820 0.032 0.000 1.908 18 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 18 A C 2.327 179.846 177.584 -0.109 0.000 1.181 18 A CA 2.186 54.186 52.037 -0.062 0.000 0.627 18 A CB -1.424 17.586 19.000 0.016 0.000 0.818 18 A HN 0.262 nan 8.150 nan 0.000 0.445 19 V N 0.060 119.937 119.914 -0.062 0.000 2.295 19 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 19 V C 2.615 178.652 176.094 -0.094 0.000 1.049 19 V CA 2.212 64.478 62.300 -0.056 0.000 1.024 19 V CB -0.860 30.950 31.823 -0.023 0.000 0.648 19 V HN 0.528 nan 8.190 nan 0.000 0.447 20 R N -0.384 120.033 120.500 -0.140 0.000 2.105 20 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 20 R C 2.219 178.383 176.300 -0.225 0.000 1.135 20 R CA 1.471 57.465 56.100 -0.176 0.000 0.967 20 R CB -0.384 29.793 30.300 -0.205 0.000 0.861 20 R HN 0.388 nan 8.270 nan 0.000 0.442 21 I N 0.347 120.711 120.570 -0.342 0.000 2.252 21 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 21 I C 2.396 178.455 176.117 -0.096 0.000 1.102 21 I CA 1.106 62.241 61.300 -0.276 0.000 1.385 21 I CB -0.755 37.026 38.000 -0.365 0.000 1.064 21 I HN -0.033 nan 8.210 nan 0.000 0.414 22 V N 1.578 121.445 119.914 -0.079 0.000 2.332 22 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 22 V C 2.229 178.357 176.094 0.057 0.000 1.055 22 V CA 1.724 64.022 62.300 -0.003 0.000 1.038 22 V CB -0.809 31.000 31.823 -0.022 0.000 0.651 22 V HN 0.426 nan 8.190 nan 0.000 0.450 23 N N -0.082 118.624 118.700 0.010 0.000 2.244 23 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 23 N C 1.652 177.196 175.510 0.057 0.000 1.016 23 N CA 1.145 54.211 53.050 0.026 0.000 0.866 23 N CB -0.389 38.091 38.487 -0.011 0.000 0.980 23 N HN 0.416 nan 8.380 nan 0.000 0.430 24 L N 0.147 121.392 121.223 0.037 0.000 2.056 24 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 24 L C 2.162 179.109 176.870 0.127 0.000 1.078 24 L CA 1.463 56.355 54.840 0.086 0.000 0.749 24 L CB -0.981 41.096 42.059 0.030 0.000 0.901 24 L HN 0.112 nan 8.230 nan 0.000 0.433 25 Y N 0.646 120.936 120.300 -0.017 0.000 2.128 25 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 25 Y C 2.463 178.335 175.900 -0.047 0.000 1.154 25 Y CA 2.345 60.414 58.100 -0.052 0.000 1.149 25 Y CB -0.202 38.218 38.460 -0.067 0.000 0.976 25 Y HN 0.197 nan 8.280 nan 0.000 0.505 26 K N -0.849 119.556 120.400 0.009 0.000 2.057 26 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 26 K C 2.013 178.558 176.600 -0.092 0.000 1.049 26 K CA 1.728 57.981 56.287 -0.056 0.000 0.931 26 K CB -0.628 31.904 32.500 0.054 0.000 0.714 26 K HN 0.372 nan 8.250 nan 0.000 0.440 27 F N 1.942 121.811 119.950 -0.136 0.000 2.095 27 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 27 F C 1.732 177.425 175.800 -0.177 0.000 1.104 27 F CA 1.400 59.328 58.000 -0.119 0.000 1.232 27 F CB -0.331 38.627 39.000 -0.069 0.000 0.987 27 F HN -0.109 nan 8.300 nan 0.000 0.475 28 L N -0.544 120.457 121.223 -0.370 0.000 2.017 28 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 28 L C 2.406 178.864 176.870 -0.687 0.000 1.073 28 L CA 1.302 55.812 54.840 -0.549 0.000 0.745 28 L CB -0.901 40.931 42.059 -0.378 0.000 0.894 28 L HN 0.055 nan 8.230 nan 0.000 0.432 29 V N -0.097 119.373 119.914 -0.740 0.000 2.323 29 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 29 V C 2.160 177.910 176.094 -0.574 0.000 1.041 29 V CA 1.735 63.522 62.300 -0.855 0.000 1.025 29 V CB -0.574 30.780 31.823 -0.783 0.000 0.656 29 V HN 0.467 nan 8.190 nan 0.000 0.451 30 N N -0.261 118.213 118.700 -0.377 0.000 2.207 30 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 30 N C 1.827 177.202 175.510 -0.224 0.000 1.020 30 N CA 1.078 53.996 53.050 -0.219 0.000 0.858 30 N CB -0.077 38.338 38.487 -0.120 0.000 0.991 30 N HN 0.473 nan 8.380 nan 0.000 0.427 31 E N 0.646 120.655 120.200 -0.319 0.000 2.127 31 E HA 0.066 4.415 4.350 -0.000 0.000 0.191 31 E C 1.487 177.873 176.600 -0.357 0.000 0.964 31 E CA 0.594 56.812 56.400 -0.304 0.000 0.832 31 E CB -0.053 29.460 29.700 -0.311 0.000 0.790 31 E HN 0.325 nan 8.360 nan 0.000 0.465 32 Q N 0.605 120.092 119.800 -0.521 0.000 2.392 32 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 32 Q C -0.148 175.708 176.000 -0.241 0.000 0.917 32 Q CA 0.054 55.660 55.803 -0.329 0.000 0.939 32 Q CB 0.448 29.019 28.738 -0.279 0.000 1.063 32 Q HN 0.020 nan 8.270 nan 0.000 0.516 33 K N 1.603 121.765 120.400 -0.397 0.000 3.156 33 K HA -0.171 4.149 4.320 -0.000 0.000 0.266 33 K C -0.240 175.979 176.600 -0.635 0.000 0.966 33 K CA 0.573 56.569 56.287 -0.483 0.000 0.719 33 K CB -1.386 31.070 32.500 -0.074 0.000 1.333 33 K HN 0.248 nan 8.250 nan 0.000 0.468 34 E N 0.157 119.834 120.200 -0.871 0.000 2.129 34 E HA 0.314 4.663 4.350 -0.000 0.000 0.268 34 E C -0.072 176.054 176.600 -0.789 0.000 0.900 34 E CA -0.452 55.513 56.400 -0.726 0.000 0.755 34 E CB 0.384 29.519 29.700 -0.941 0.000 1.117 34 E HN 0.114 nan 8.360 nan 0.000 0.410 35 F N 2.167 121.977 119.950 -0.232 0.000 2.706 35 F HA 0.164 4.691 4.527 -0.000 0.000 0.308 35 F C 0.695 176.419 175.800 -0.127 0.000 1.095 35 F CA -0.098 57.803 58.000 -0.164 0.000 1.244 35 F CB 0.738 39.673 39.000 -0.109 0.000 1.063 35 F HN 0.141 nan 8.300 nan 0.000 0.582 39 K N 0.978 121.412 120.400 0.057 0.000 2.057 39 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 39 K C 2.017 178.489 176.600 -0.213 0.000 1.049 39 K CA 1.797 58.079 56.287 -0.008 0.000 0.931 39 K CB -0.160 32.341 32.500 0.002 0.000 0.714 39 K HN 0.377 nan 8.250 nan 0.000 0.440 40 Q N 0.583 120.126 119.800 -0.429 0.000 2.050 40 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 40 Q C 2.182 177.840 176.000 -0.571 0.000 0.980 40 Q CA 1.295 56.669 55.803 -0.715 0.000 0.840 40 Q CB -0.235 27.464 28.738 -1.732 0.000 0.898 40 Q HN 0.458 nan 8.270 nan 0.000 0.424 41 I N 0.452 120.748 120.570 -0.458 0.000 2.617 41 I HA -0.204 3.966 4.170 -0.000 0.000 0.256 41 I C 2.044 178.125 176.117 -0.061 0.000 1.167 41 I CA 0.223 61.448 61.300 -0.124 0.000 1.469 41 I CB 0.097 38.111 38.000 0.022 0.000 1.098 41 I HN 0.121 nan 8.210 nan 0.000 0.436 42 L N 0.994 122.153 121.223 -0.107 0.000 2.017 42 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 42 L C 2.605 179.399 176.870 -0.126 0.000 1.073 42 L CA 1.849 56.596 54.840 -0.155 0.000 0.745 42 L CB -0.769 41.068 42.059 -0.370 0.000 0.894 42 L HN 0.150 nan 8.230 nan 0.000 0.432 43 R N -0.584 119.842 120.500 -0.123 0.000 2.070 43 R HA -0.158 4.181 4.340 -0.000 0.000 0.233 43 R C 2.446 178.748 176.300 0.005 0.000 1.137 43 R CA 1.885 57.945 56.100 -0.067 0.000 0.945 43 R CB -0.417 29.845 30.300 -0.063 0.000 0.845 43 R HN 0.688 nan 8.270 nan 0.000 0.430 44 S N -0.770 114.962 115.700 0.053 0.000 2.368 44 S HA -0.053 4.416 4.470 -0.000 0.000 0.224 44 S C 2.162 176.851 174.600 0.149 0.000 1.029 44 S CA 1.043 59.328 58.200 0.141 0.000 0.988 44 S CB -0.673 62.692 63.200 0.274 0.000 0.838 44 S HN 0.510 nan 8.310 nan 0.000 0.462 45 G N 1.707 110.590 108.800 0.137 0.000 2.408 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 45 G C 1.701 176.685 174.900 0.140 0.000 1.150 45 G CA 1.468 46.679 45.100 0.184 0.000 0.776 45 G HN 0.729 nan 8.290 nan 0.000 0.542 46 T N -2.340 112.241 114.554 0.044 0.000 3.043 46 T HA 0.080 4.429 4.350 -0.000 0.000 0.263 46 T C 2.378 177.105 174.700 0.046 0.000 1.094 46 T CA 1.367 63.484 62.100 0.029 0.000 1.127 46 T CB -0.037 68.816 68.868 -0.026 0.000 0.905 46 T HN 0.082 nan 8.240 nan 0.000 0.490 47 S N 1.238 116.969 115.700 0.052 0.000 2.447 47 S HA 0.137 4.607 4.470 -0.000 0.000 0.233 47 S C 1.785 176.416 174.600 0.051 0.000 1.006 47 S CA 0.628 58.854 58.200 0.044 0.000 0.957 47 S CB -0.509 62.718 63.200 0.045 0.000 0.773 47 S HN 0.525 nan 8.310 nan 0.000 0.507 48 I N 1.485 122.104 120.570 0.081 0.000 2.076 48 I HA -0.196 3.973 4.170 -0.000 0.000 0.237 48 I C 2.786 178.929 176.117 0.044 0.000 1.059 48 I CA 1.451 62.790 61.300 0.064 0.000 1.317 48 I CB -1.046 37.009 38.000 0.093 0.000 1.037 48 I HN 0.365 nan 8.210 nan 0.000 0.398 49 G N 0.263 109.103 108.800 0.067 0.000 2.440 49 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 49 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 49 G C 1.860 176.777 174.900 0.028 0.000 1.154 49 G CA 0.893 46.021 45.100 0.047 0.000 0.767 49 G HN 0.521 nan 8.290 nan 0.000 0.552 50 A N 1.170 124.005 122.820 0.026 0.000 1.917 50 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 50 A C 2.270 179.859 177.584 0.009 0.000 1.182 50 A CA 1.866 53.912 52.037 0.015 0.000 0.633 50 A CB -0.471 18.536 19.000 0.012 0.000 0.819 50 A HN 0.405 nan 8.150 nan 0.000 0.448 51 N N -0.386 118.316 118.700 0.003 0.000 2.270 51 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 51 N C 1.722 177.215 175.510 -0.028 0.000 1.016 51 N CA 1.232 54.274 53.050 -0.013 0.000 0.870 51 N CB -0.227 38.249 38.487 -0.019 0.000 0.979 51 N HN 0.544 nan 8.380 nan 0.000 0.431 52 I N 1.200 121.757 120.570 -0.023 0.000 2.286 52 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 52 I C 2.723 178.842 176.117 0.004 0.000 1.115 52 I CA 0.873 62.157 61.300 -0.027 0.000 1.392 52 I CB -0.150 37.842 38.000 -0.013 0.000 1.065 52 I HN 0.102 nan 8.210 nan 0.000 0.418 53 R N 1.225 121.733 120.500 0.014 0.000 2.073 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 53 R C 2.105 178.424 176.300 0.032 0.000 1.134 53 R CA 1.694 57.809 56.100 0.026 0.000 0.952 53 R CB -0.153 30.160 30.300 0.022 0.000 0.850 53 R HN 0.387 nan 8.270 nan 0.000 0.433 54 E N 0.044 120.256 120.200 0.021 0.000 2.085 54 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 54 E C 1.981 178.608 176.600 0.045 0.000 0.994 54 E CA 1.225 57.640 56.400 0.026 0.000 0.801 54 E CB -0.153 29.554 29.700 0.011 0.000 0.743 54 E HN 0.482 nan 8.360 nan 0.000 0.453 55 A N 1.385 124.218 122.820 0.021 0.000 1.883 55 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 55 A C 2.129 179.859 177.584 0.244 0.000 1.186 55 A CA 1.938 54.001 52.037 0.043 0.000 0.624 55 A CB -0.752 18.128 19.000 -0.201 0.000 0.822 55 A HN 0.217 nan 8.150 nan 0.000 0.444 56 E N -0.352 119.952 120.200 0.173 0.000 2.160 56 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 56 E C 1.909 178.580 176.600 0.118 0.000 0.991 56 E CA 1.534 58.037 56.400 0.171 0.000 0.810 56 E CB -0.384 29.379 29.700 0.105 0.000 0.742 56 E HN 0.749 nan 8.360 nan 0.000 0.466 57 Q N -0.636 119.219 119.800 0.093 0.000 2.403 57 Q HA 0.356 4.696 4.340 -0.000 0.000 0.203 57 Q C 0.777 176.819 176.000 0.069 0.000 0.932 57 Q CA 0.575 56.416 55.803 0.063 0.000 0.945 57 Q CB 0.018 28.783 28.738 0.045 0.000 1.045 57 Q HN 0.470 nan 8.270 nan 0.000 0.511 58 A N 1.566 124.452 122.820 0.111 0.000 2.511 58 A HA 0.016 4.336 4.320 -0.000 0.000 0.242 58 A C 1.018 178.643 177.584 0.069 0.000 1.069 58 A CA 0.023 52.126 52.037 0.111 0.000 0.763 58 A CB 0.368 19.489 19.000 0.202 0.000 1.001 58 A HN 0.083 nan 8.150 nan 0.000 0.498 59 Q N 0.595 120.424 119.800 0.048 0.000 2.425 59 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 59 Q C 0.487 176.499 176.000 0.020 0.000 0.933 59 Q CA 0.968 56.786 55.803 0.025 0.000 0.939 59 Q CB 0.036 28.786 28.738 0.020 0.000 1.044 59 Q HN 0.925 nan 8.270 nan 0.000 0.513 60 S N -1.773 113.950 115.700 0.039 0.000 2.638 60 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 60 S C 0.320 174.959 174.600 0.064 0.000 1.157 60 S CA -0.906 57.314 58.200 0.033 0.000 0.826 60 S CB 2.463 65.684 63.200 0.034 0.000 1.139 60 S HN 0.033 nan 8.310 nan 0.000 0.474 61 R N 0.136 120.666 120.500 0.049 0.000 2.073 61 R HA 0.036 4.375 4.340 -0.000 0.000 0.229 61 R C 2.311 178.697 176.300 0.143 0.000 1.120 61 R CA 1.489 57.643 56.100 0.090 0.000 0.967 61 R CB -0.941 29.386 30.300 0.045 0.000 0.862 61 R HN 0.829 nan 8.270 nan 0.000 0.436 62 A N 1.278 124.150 122.820 0.086 0.000 1.908 62 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 62 A C 1.550 179.180 177.584 0.075 0.000 1.181 62 A CA 1.936 54.015 52.037 0.070 0.000 0.627 62 A CB -0.451 18.575 19.000 0.042 0.000 0.818 62 A HN 0.339 nan 8.150 nan 0.000 0.445 63 D N -1.208 119.244 120.400 0.086 0.000 2.117 63 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 63 D C 1.590 177.954 176.300 0.107 0.000 0.982 63 D CA 1.107 55.154 54.000 0.078 0.000 0.828 63 D CB -0.475 40.369 40.800 0.073 0.000 0.967 63 D HN 0.468 nan 8.370 nan 0.000 0.464 64 F N 1.592 121.543 119.950 0.001 0.000 2.069 64 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 64 F C 2.055 177.856 175.800 0.000 0.000 1.113 64 F CA 1.208 59.208 58.000 0.001 0.000 1.214 64 F CB -0.147 38.853 39.000 0.000 0.000 0.978 64 F HN -0.166 nan 8.300 nan 0.000 0.474 65 I N 0.811 121.400 120.570 0.033 0.000 2.226 65 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 65 I C 2.186 178.241 176.117 -0.103 0.000 1.100 65 I CA 1.566 62.815 61.300 -0.085 0.000 1.374 65 I CB -1.931 36.094 38.000 0.041 0.000 1.057 65 I HN 0.303 nan 8.210 nan 0.000 0.413 66 N N 1.480 120.154 118.700 -0.043 0.000 2.069 66 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 66 N C 1.738 177.207 175.510 -0.068 0.000 1.031 66 N CA 1.643 54.669 53.050 -0.039 0.000 0.852 66 N CB 0.055 38.536 38.487 -0.010 0.000 1.018 66 N HN 0.085 nan 8.380 nan 0.000 0.423 67 K N 0.332 120.678 120.400 -0.091 0.000 2.097 67 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 67 K C 2.082 178.598 176.600 -0.141 0.000 1.050 67 K CA 0.590 56.819 56.287 -0.095 0.000 0.938 67 K CB -0.569 31.885 32.500 -0.077 0.000 0.718 67 K HN 0.336 nan 8.250 nan 0.000 0.442 68 L N 0.710 121.786 121.223 -0.244 0.000 2.083 68 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 68 L C 1.846 178.631 176.870 -0.142 0.000 1.083 68 L CA 1.208 55.905 54.840 -0.239 0.000 0.752 68 L CB -0.540 41.292 42.059 -0.378 0.000 0.899 68 L HN 0.260 nan 8.230 nan 0.000 0.433 69 N N 0.166 118.795 118.700 -0.117 0.000 2.166 69 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 69 N C 1.891 177.369 175.510 -0.053 0.000 1.019 69 N CA 1.045 54.051 53.050 -0.072 0.000 0.856 69 N CB -0.034 38.420 38.487 -0.055 0.000 0.993 69 N HN 0.239 nan 8.380 nan 0.000 0.426 70 I N 0.737 121.276 120.570 -0.051 0.000 2.179 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 70 I C 2.416 178.518 176.117 -0.025 0.000 1.088 70 I CA 0.804 62.086 61.300 -0.030 0.000 1.357 70 I CB -0.411 37.575 38.000 -0.023 0.000 1.051 70 I HN 0.165 nan 8.210 nan 0.000 0.409 71 A N 0.820 123.615 122.820 -0.041 0.000 1.892 71 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 71 A C 2.270 179.836 177.584 -0.030 0.000 1.188 71 A CA 1.860 53.877 52.037 -0.032 0.000 0.631 71 A CB -0.900 18.068 19.000 -0.054 0.000 0.822 71 A HN 0.394 nan 8.150 nan 0.000 0.447 72 L N -0.073 121.123 121.223 -0.045 0.000 2.046 72 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 72 L C 2.308 179.163 176.870 -0.025 0.000 1.077 72 L CA 2.582 57.397 54.840 -0.043 0.000 0.747 72 L CB -0.593 41.436 42.059 -0.050 0.000 0.896 72 L HN 0.487 nan 8.230 nan 0.000 0.432 73 K N -0.771 119.617 120.400 -0.020 0.000 2.063 73 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 73 K C 1.859 178.469 176.600 0.017 0.000 1.048 73 K CA 1.625 57.906 56.287 -0.010 0.000 0.928 73 K CB -0.025 32.469 32.500 -0.010 0.000 0.713 73 K HN 0.384 nan 8.250 nan 0.000 0.442 74 E N 0.059 120.277 120.200 0.031 0.000 2.152 74 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 74 E C 1.931 178.586 176.600 0.092 0.000 0.983 74 E CA 0.936 57.380 56.400 0.074 0.000 0.818 74 E CB -0.093 29.649 29.700 0.070 0.000 0.758 74 E HN 0.418 nan 8.360 nan 0.000 0.467 75 A N 2.094 124.939 122.820 0.042 0.000 1.902 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 75 A C 1.967 179.574 177.584 0.038 0.000 1.181 75 A CA 1.358 53.405 52.037 0.017 0.000 0.623 75 A CB -0.409 18.554 19.000 -0.062 0.000 0.818 75 A HN 0.135 nan 8.150 nan 0.000 0.443 76 N N -0.410 118.303 118.700 0.022 0.000 2.188 76 N HA -0.147 4.592 4.740 -0.000 0.000 0.184 76 N C 1.738 177.281 175.510 0.055 0.000 1.018 76 N CA 1.429 54.491 53.050 0.021 0.000 0.858 76 N CB -0.318 38.160 38.487 -0.014 0.000 0.989 76 N HN 0.760 nan 8.380 nan 0.000 0.426 77 E N 0.323 120.569 120.200 0.077 0.000 2.106 77 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 77 E C 1.234 178.001 176.600 0.279 0.000 0.984 77 E CA 1.064 57.538 56.400 0.123 0.000 0.806 77 E CB 0.150 29.955 29.700 0.176 0.000 0.750 77 E HN 0.218 nan 8.360 nan 0.000 0.458 78 T N 0.990 115.727 114.554 0.304 0.000 2.684 78 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 78 T C 1.503 176.388 174.700 0.309 0.000 1.036 78 T CA 1.692 64.015 62.100 0.372 0.000 1.148 78 T CB -0.246 68.830 68.868 0.348 0.000 0.863 78 T HN 0.297 nan 8.240 nan 0.000 0.436 79 E N -0.191 120.133 120.200 0.206 0.000 2.110 79 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 79 E C 1.887 178.607 176.600 0.199 0.000 0.988 79 E CA 0.934 57.434 56.400 0.167 0.000 0.804 79 E CB -0.245 29.514 29.700 0.098 0.000 0.745 79 E HN 0.576 nan 8.360 nan 0.000 0.458 80 Y N -0.115 120.178 120.300 -0.011 0.000 2.145 80 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 80 Y C 1.563 177.383 175.900 -0.134 0.000 1.145 80 Y CA 1.617 59.627 58.100 -0.149 0.000 1.148 80 Y CB -0.517 37.733 38.460 -0.351 0.000 0.981 80 Y HN 0.069 nan 8.280 nan 0.000 0.507 81 W N 0.192 121.535 121.300 0.071 0.000 2.363 81 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 81 W C 2.339 178.872 176.519 0.023 0.000 1.212 81 W CA 1.010 58.332 57.345 -0.038 0.000 1.260 81 W CB -0.582 28.911 29.460 0.056 0.000 1.131 81 W HN 0.054 nan 8.180 nan 0.000 0.530 82 L N 0.236 121.651 121.223 0.320 0.000 2.043 82 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 82 L C 2.443 179.528 176.870 0.359 0.000 1.075 82 L CA 1.812 56.850 54.840 0.329 0.000 0.752 82 L CB -0.783 41.445 42.059 0.283 0.000 0.891 82 L HN 0.065 nan 8.230 nan 0.000 0.432 83 E N 0.345 120.699 120.200 0.257 0.000 2.077 83 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 83 E C 2.319 178.910 176.600 -0.015 0.000 0.989 83 E CA 1.032 57.489 56.400 0.094 0.000 0.800 83 E CB -0.031 29.697 29.700 0.046 0.000 0.746 83 E HN 0.413 nan 8.360 nan 0.000 0.452 84 L N 0.288 121.477 121.223 -0.057 0.000 2.046 84 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 84 L C 2.538 179.463 176.870 0.091 0.000 1.077 84 L CA 0.841 55.662 54.840 -0.032 0.000 0.747 84 L CB -0.418 41.597 42.059 -0.073 0.000 0.896 84 L HN 0.277 nan 8.230 nan 0.000 0.432 85 L N -0.442 120.875 121.223 0.157 0.000 2.083 85 L HA -0.235 4.104 4.340 -0.000 0.000 0.209 85 L C 2.484 179.466 176.870 0.185 0.000 1.083 85 L CA 1.240 56.208 54.840 0.213 0.000 0.752 85 L CB -0.249 41.947 42.059 0.227 0.000 0.899 85 L HN 0.255 nan 8.230 nan 0.000 0.433 86 I N -0.440 120.191 120.570 0.101 0.000 2.353 86 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 86 I C 2.699 178.792 176.117 -0.039 0.000 1.119 86 I CA 1.031 62.327 61.300 -0.007 0.000 1.417 86 I CB -0.005 37.848 38.000 -0.245 0.000 1.078 86 I HN 0.194 nan 8.210 nan 0.000 0.421 87 R N 0.004 120.479 120.500 -0.042 0.000 2.127 87 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 87 R C 1.773 178.070 176.300 -0.004 0.000 1.134 87 R CA 1.998 58.077 56.100 -0.036 0.000 0.975 87 R CB -0.466 29.813 30.300 -0.035 0.000 0.865 87 R HN 0.501 nan 8.270 nan 0.000 0.447 88 T N -2.319 112.264 114.554 0.048 0.000 3.122 88 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 88 T C 0.057 174.709 174.700 -0.079 0.000 1.067 88 T CA -0.207 61.926 62.100 0.055 0.000 0.966 88 T CB 0.079 69.087 68.868 0.232 0.000 1.002 88 T HN 0.260 nan 8.240 nan 0.000 0.542 89 E N -0.435 119.735 120.200 -0.050 0.000 2.586 89 E HA -0.257 4.093 4.350 -0.000 0.000 0.259 89 E C -0.330 176.169 176.600 -0.167 0.000 1.107 89 E CA 0.469 56.809 56.400 -0.101 0.000 0.754 89 E CB -2.137 27.481 29.700 -0.136 0.000 1.335 89 E HN 0.662 nan 8.360 nan 0.000 0.411 90 Y N -0.406 119.920 120.300 0.043 0.000 2.475 90 Y HA 0.126 4.675 4.550 -0.000 0.000 0.289 90 Y C 1.578 177.578 175.900 0.166 0.000 1.121 90 Y CA 1.160 59.297 58.100 0.062 0.000 1.257 90 Y CB 0.393 38.870 38.460 0.028 0.000 1.026 90 Y HN 0.253 nan 8.280 nan 0.000 0.555 91 I N -2.534 118.200 120.570 0.273 0.000 2.740 91 I HA 0.546 4.716 4.170 -0.000 0.000 0.303 91 I C 0.140 176.337 176.117 0.134 0.000 1.044 91 I CA -1.181 60.256 61.300 0.228 0.000 1.064 91 I CB 1.934 40.070 38.000 0.226 0.000 1.249 91 I HN -0.146 nan 8.210 nan 0.000 0.433 92 T N 0.292 114.905 114.554 0.097 0.000 2.788 92 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 92 T C 0.978 175.732 174.700 0.091 0.000 1.007 92 T CA -0.278 61.860 62.100 0.064 0.000 1.005 92 T CB 1.456 70.347 68.868 0.037 0.000 1.012 92 T HN 0.868 nan 8.240 nan 0.000 0.530 93 R N 0.768 121.307 120.500 0.064 0.000 2.103 93 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 93 R C 2.181 178.564 176.300 0.139 0.000 1.142 93 R CA 1.888 58.044 56.100 0.092 0.000 0.960 93 R CB -0.905 29.421 30.300 0.043 0.000 0.858 93 R HN 0.796 nan 8.270 nan 0.000 0.439 94 E N 0.493 120.741 120.200 0.081 0.000 2.077 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 94 E C 2.066 178.702 176.600 0.059 0.000 0.989 94 E CA 1.404 57.841 56.400 0.061 0.000 0.800 94 E CB -0.189 29.526 29.700 0.026 0.000 0.746 94 E HN 0.589 nan 8.360 nan 0.000 0.452 95 Q N -0.207 119.625 119.800 0.054 0.000 2.050 95 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 95 Q C 2.115 178.164 176.000 0.081 0.000 0.980 95 Q CA 1.597 57.419 55.803 0.032 0.000 0.840 95 Q CB -0.355 28.384 28.738 0.002 0.000 0.898 95 Q HN 0.323 nan 8.270 nan 0.000 0.424 96 Y N 1.538 121.856 120.300 0.030 0.000 2.097 96 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 96 Y C 2.224 178.155 175.900 0.051 0.000 1.152 96 Y CA 2.064 60.195 58.100 0.051 0.000 1.136 96 Y CB -0.125 38.364 38.460 0.049 0.000 0.975 96 Y HN 0.101 nan 8.280 nan 0.000 0.498 97 E N -0.804 119.441 120.200 0.075 0.000 2.077 97 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 97 E C 2.438 178.994 176.600 -0.074 0.000 0.989 97 E CA 1.330 57.719 56.400 -0.020 0.000 0.800 97 E CB -0.372 29.384 29.700 0.094 0.000 0.746 97 E HN 0.463 nan 8.360 nan 0.000 0.452 98 S N -0.076 115.607 115.700 -0.028 0.000 2.356 98 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 98 S C 1.959 176.555 174.600 -0.006 0.000 1.032 98 S CA 1.251 59.442 58.200 -0.014 0.000 1.005 98 S CB -0.245 62.953 63.200 -0.004 0.000 0.867 98 S HN 0.330 nan 8.310 nan 0.000 0.449 99 I N 1.474 122.037 120.570 -0.012 0.000 2.286 99 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 99 I C 2.466 178.622 176.117 0.064 0.000 1.104 99 I CA 1.297 62.643 61.300 0.077 0.000 1.397 99 I CB -0.533 37.502 38.000 0.059 0.000 1.072 99 I HN 0.359 nan 8.210 nan 0.000 0.417 100 N N 1.299 119.900 118.700 -0.166 0.000 2.166 100 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 100 N C 1.625 177.052 175.510 -0.138 0.000 1.019 100 N CA 1.388 54.297 53.050 -0.234 0.000 0.856 100 N CB -0.067 38.070 38.487 -0.583 0.000 0.993 100 N HN 0.173 nan 8.380 nan 0.000 0.426 101 N N 0.728 119.366 118.700 -0.103 0.000 2.104 101 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 101 N C 0.867 176.334 175.510 -0.072 0.000 1.024 101 N CA 1.176 54.185 53.050 -0.067 0.000 0.853 101 N CB -0.489 37.977 38.487 -0.037 0.000 1.008 101 N HN 0.372 nan 8.380 nan 0.000 0.424 102 D N -0.448 119.927 120.400 -0.041 0.000 2.144 102 D HA -0.049 4.590 4.640 -0.000 0.000 0.200 102 D C 1.929 178.019 176.300 -0.349 0.000 0.978 102 D CA 0.651 54.609 54.000 -0.070 0.000 0.833 102 D CB -0.414 40.478 40.800 0.153 0.000 0.961 102 D HN 0.076 nan 8.370 nan 0.000 0.470 103 S N -0.271 115.161 115.700 -0.447 0.000 2.355 103 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 103 S C 2.087 176.489 174.600 -0.330 0.000 1.031 103 S CA 2.143 59.956 58.200 -0.646 0.000 0.993 103 S CB -0.395 62.602 63.200 -0.338 0.000 0.859 103 S HN 0.474 nan 8.310 nan 0.000 0.453 104 T N -0.717 113.720 114.554 -0.195 0.000 2.951 104 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 104 T C 1.665 176.295 174.700 -0.116 0.000 1.073 104 T CA 1.437 63.461 62.100 -0.126 0.000 1.134 104 T CB -0.440 68.380 68.868 -0.080 0.000 0.884 104 T HN 0.606 nan 8.240 nan 0.000 0.479 105 E N 0.922 121.046 120.200 -0.127 0.000 2.077 105 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 105 E C 2.081 178.614 176.600 -0.111 0.000 0.989 105 E CA 1.122 57.463 56.400 -0.099 0.000 0.800 105 E CB -0.337 29.312 29.700 -0.085 0.000 0.746 105 E HN 0.639 nan 8.360 nan 0.000 0.452 106 I N 1.110 121.577 120.570 -0.172 0.000 2.226 106 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 106 I C 2.029 178.072 176.117 -0.124 0.000 1.100 106 I CA 1.124 62.326 61.300 -0.163 0.000 1.374 106 I CB -0.370 37.477 38.000 -0.254 0.000 1.057 106 I HN 0.155 nan 8.210 nan 0.000 0.413 107 N N 1.107 119.730 118.700 -0.129 0.000 2.037 107 N HA -0.235 4.505 4.740 -0.000 0.000 0.196 107 N C 1.745 177.215 175.510 -0.066 0.000 1.034 107 N CA 1.558 54.554 53.050 -0.089 0.000 0.861 107 N CB -0.200 38.239 38.487 -0.079 0.000 1.039 107 N HN 0.269 nan 8.380 nan 0.000 0.427 108 K N 0.049 120.412 120.400 -0.062 0.000 2.097 108 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 108 K C 1.936 178.514 176.600 -0.037 0.000 1.050 108 K CA 0.727 56.988 56.287 -0.043 0.000 0.938 108 K CB -0.152 32.325 32.500 -0.038 0.000 0.718 108 K HN 0.135 nan 8.250 nan 0.000 0.442 109 L N 0.700 121.897 121.223 -0.043 0.000 2.056 109 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 109 L C 2.234 179.085 176.870 -0.031 0.000 1.078 109 L CA 1.083 55.904 54.840 -0.031 0.000 0.749 109 L CB -0.356 41.684 42.059 -0.033 0.000 0.901 109 L HN 0.170 nan 8.230 nan 0.000 0.433 110 L N -0.522 120.672 121.223 -0.047 0.000 2.017 110 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 110 L C 2.490 179.333 176.870 -0.046 0.000 1.073 110 L CA 1.464 56.270 54.840 -0.057 0.000 0.745 110 L CB -0.433 41.583 42.059 -0.071 0.000 0.894 110 L HN 0.215 nan 8.230 nan 0.000 0.432 111 I N -0.894 119.652 120.570 -0.039 0.000 2.163 111 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 111 I C 2.667 178.776 176.117 -0.014 0.000 1.085 111 I CA 1.201 62.484 61.300 -0.028 0.000 1.347 111 I CB -0.281 37.703 38.000 -0.026 0.000 1.044 111 I HN 0.180 nan 8.210 nan 0.000 0.408 112 S N 0.826 116.520 115.700 -0.011 0.000 2.370 112 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 112 S C 1.981 176.591 174.600 0.016 0.000 1.033 112 S CA 1.454 59.655 58.200 0.002 0.000 1.011 112 S CB -0.323 62.877 63.200 0.001 0.000 0.852 112 S HN 0.327 nan 8.310 nan 0.000 0.457 113 I N 0.923 121.505 120.570 0.019 0.000 2.202 113 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 113 I C 1.995 178.152 176.117 0.066 0.000 1.091 113 I CA 1.086 62.419 61.300 0.056 0.000 1.368 113 I CB -0.353 37.683 38.000 0.059 0.000 1.058 113 I HN 0.231 nan 8.210 nan 0.000 0.410 114 I N 0.661 121.239 120.570 0.014 0.000 2.286 114 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 114 I C 2.065 178.201 176.117 0.033 0.000 1.115 114 I CA 1.510 62.816 61.300 0.009 0.000 1.392 114 I CB -0.298 37.683 38.000 -0.032 0.000 1.065 114 I HN 0.136 nan 8.210 nan 0.000 0.418 115 K N 0.128 120.542 120.400 0.022 0.000 2.487 115 K HA 0.066 4.386 4.320 -0.000 0.000 0.192 115 K C 0.729 177.346 176.600 0.028 0.000 1.027 115 K CA 0.192 56.491 56.287 0.020 0.000 1.054 115 K CB -0.078 32.427 32.500 0.009 0.000 0.824 115 K HN 0.306 nan 8.250 nan 0.000 0.510 116 T N 0.000 114.580 114.554 0.044 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.125 62.100 0.041 0.000 1.349 116 T CB 0.000 68.901 68.868 0.055 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658