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 1e2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHSSQTGM LAREASGEEL PYSVTMMHGQ DHLMTTILLK DVIHHLIELY DATA SEQUENCE KR 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 0.386 119.088 118.700 0.004 0.000 2.434 2 N HA 0.450 5.190 4.740 -0.000 0.000 0.266 2 N C 0.448 175.956 175.510 -0.004 0.000 1.223 2 N CA -0.668 52.384 53.050 0.004 0.000 0.972 2 N CB 1.067 39.558 38.487 0.006 0.000 1.207 2 N HN 0.819 nan 8.380 nan 0.000 0.525 3 R N -0.337 120.160 120.500 -0.005 0.000 2.083 3 R HA -0.242 4.097 4.340 -0.000 0.000 0.237 3 R C 1.428 177.708 176.300 -0.033 0.000 1.137 3 R CA 1.769 57.855 56.100 -0.024 0.000 0.951 3 R CB -0.283 30.008 30.300 -0.015 0.000 0.851 3 R HN 0.810 nan 8.270 nan 0.000 0.434 4 E N 0.769 120.963 120.200 -0.011 0.000 2.085 4 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 4 E C 1.595 178.197 176.600 0.004 0.000 0.994 4 E CA 2.010 58.412 56.400 0.003 0.000 0.801 4 E CB -0.018 29.692 29.700 0.017 0.000 0.743 4 E HN 0.463 nan 8.360 nan 0.000 0.453 5 E N -0.674 119.526 120.200 0.001 0.000 2.072 5 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 5 E C 1.998 178.590 176.600 -0.014 0.000 0.985 5 E CA 1.301 57.704 56.400 0.004 0.000 0.801 5 E CB -0.220 29.483 29.700 0.005 0.000 0.750 5 E HN 0.268 nan 8.360 nan 0.000 0.452 6 M N 0.718 120.297 119.600 -0.035 0.000 2.159 6 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 6 M C 2.051 178.283 176.300 -0.114 0.000 1.063 6 M CA 1.647 56.908 55.300 -0.064 0.000 1.110 6 M CB -0.305 32.251 32.600 -0.073 0.000 1.374 6 M HN -0.079 nan 8.290 nan 0.000 0.411 7 T N 0.574 115.047 114.554 -0.134 0.000 2.821 7 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 7 T C 1.789 176.350 174.700 -0.231 0.000 1.046 7 T CA 1.474 63.422 62.100 -0.254 0.000 1.139 7 T CB -0.309 68.442 68.868 -0.196 0.000 0.871 7 T HN 0.377 nan 8.240 nan 0.000 0.454 8 L N 0.405 121.629 121.223 0.003 0.000 2.056 8 L HA -0.036 4.303 4.340 -0.000 0.000 0.207 8 L C 2.434 179.359 176.870 0.092 0.000 1.078 8 L CA 0.761 55.694 54.840 0.156 0.000 0.749 8 L CB -0.539 41.590 42.059 0.116 0.000 0.901 8 L HN 0.227 nan 8.230 nan 0.000 0.433 9 L N 0.978 122.211 121.223 0.017 0.000 2.083 9 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 9 L C 1.970 178.836 176.870 -0.007 0.000 1.083 9 L CA 1.265 56.114 54.840 0.015 0.000 0.752 9 L CB -0.588 41.473 42.059 0.003 0.000 0.899 9 L HN -0.079 nan 8.230 nan 0.000 0.433 10 G N -0.219 108.528 108.800 -0.088 0.000 2.418 10 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 10 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 10 G C 1.273 176.118 174.900 -0.091 0.000 1.158 10 G CA 0.236 45.256 45.100 -0.133 0.000 0.771 10 G HN 0.130 nan 8.290 nan 0.000 0.545 11 F N 1.335 121.270 119.950 -0.024 0.000 2.134 11 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 11 F C 2.736 178.481 175.800 -0.092 0.000 1.097 11 F CA 1.298 59.272 58.000 -0.044 0.000 1.264 11 F CB -0.457 38.515 39.000 -0.047 0.000 1.001 11 F HN 0.253 nan 8.300 nan 0.000 0.479 12 E N -0.178 120.075 120.200 0.088 0.000 2.077 12 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 12 E C 2.260 178.799 176.600 -0.101 0.000 0.989 12 E CA 1.123 57.474 56.400 -0.082 0.000 0.800 12 E CB -0.162 29.520 29.700 -0.030 0.000 0.746 12 E HN 0.252 nan 8.360 nan 0.000 0.452 13 I N 0.807 121.394 120.570 0.029 0.000 2.315 13 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 13 I C 2.402 178.543 176.117 0.040 0.000 1.117 13 I CA 0.966 62.318 61.300 0.087 0.000 1.404 13 I CB -1.046 36.991 38.000 0.061 0.000 1.071 13 I HN -0.000 nan 8.210 nan 0.000 0.419 14 V N 1.388 121.299 119.914 -0.005 0.000 2.427 14 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 14 V C 2.818 178.845 176.094 -0.112 0.000 1.051 14 V CA 1.599 63.852 62.300 -0.079 0.000 1.048 14 V CB -1.064 30.760 31.823 0.001 0.000 0.666 14 V HN 0.433 nan 8.190 nan 0.000 0.456 15 A N 0.122 122.879 122.820 -0.104 0.000 1.873 15 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 15 A C 1.572 179.100 177.584 -0.094 0.000 1.186 15 A CA 1.200 53.145 52.037 -0.153 0.000 0.616 15 A CB -0.367 18.475 19.000 -0.262 0.000 0.823 15 A HN -0.038 nan 8.150 nan 0.000 0.442 16 Y N -1.093 119.201 120.300 -0.010 0.000 2.145 16 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 16 Y C 2.790 178.685 175.900 -0.009 0.000 1.145 16 Y CA -1.162 56.937 58.100 -0.003 0.000 1.148 16 Y CB -0.484 37.983 38.460 0.012 0.000 0.981 16 Y HN 0.102 nan 8.280 nan 0.000 0.507 17 A N -0.216 122.690 122.820 0.144 0.000 1.929 17 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 17 A C 2.611 180.204 177.584 0.015 0.000 1.176 17 A CA 1.570 53.654 52.037 0.077 0.000 0.628 17 A CB -1.379 17.665 19.000 0.074 0.000 0.816 17 A HN 0.449 nan 8.150 nan 0.000 0.444 18 G N -0.105 108.645 108.800 -0.084 0.000 2.402 18 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 18 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 18 G C 1.807 176.698 174.900 -0.015 0.000 1.162 18 G CA -0.216 44.818 45.100 -0.109 0.000 0.777 18 G HN 0.305 nan 8.290 nan 0.000 0.539 19 D N 0.982 121.388 120.400 0.011 0.000 2.084 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 19 D C 3.269 179.597 176.300 0.047 0.000 0.985 19 D CA 0.540 54.561 54.000 0.034 0.000 0.826 19 D CB 0.174 41.010 40.800 0.060 0.000 0.978 19 D HN 0.378 nan 8.370 nan 0.000 0.456 20 A N 1.333 124.191 122.820 0.063 0.000 1.917 20 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 20 A C 2.052 179.667 177.584 0.052 0.000 1.182 20 A CA 1.086 53.157 52.037 0.057 0.000 0.633 20 A CB -0.762 18.275 19.000 0.062 0.000 0.819 20 A HN 0.197 nan 8.150 nan 0.000 0.448 21 R N 0.396 120.930 120.500 0.057 0.000 2.081 21 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 21 R C 2.220 178.551 176.300 0.053 0.000 1.131 21 R CA 1.785 57.923 56.100 0.064 0.000 0.960 21 R CB -0.224 30.130 30.300 0.089 0.000 0.856 21 R HN 0.747 nan 8.270 nan 0.000 0.436 22 S N 0.717 116.443 115.700 0.043 0.000 2.402 22 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 22 S C 1.449 176.068 174.600 0.031 0.000 1.021 22 S CA 1.431 59.652 58.200 0.035 0.000 0.974 22 S CB -0.000 63.216 63.200 0.027 0.000 0.800 22 S HN 0.140 nan 8.310 nan 0.000 0.484 23 K N 1.383 121.803 120.400 0.033 0.000 2.103 23 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 23 K C 2.204 178.824 176.600 0.033 0.000 1.052 23 K CA 0.627 56.932 56.287 0.029 0.000 0.945 23 K CB -0.146 32.371 32.500 0.029 0.000 0.722 23 K HN 0.174 nan 8.250 nan 0.000 0.443 24 L N 0.882 122.130 121.223 0.041 0.000 2.093 24 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 24 L C 2.258 179.158 176.870 0.050 0.000 1.085 24 L CA 0.968 55.837 54.840 0.048 0.000 0.755 24 L CB -0.338 41.753 42.059 0.053 0.000 0.904 24 L HN 0.171 nan 8.230 nan 0.000 0.435 25 L N -0.498 120.753 121.223 0.047 0.000 2.093 25 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 25 L C 2.569 179.458 176.870 0.031 0.000 1.085 25 L CA 1.142 56.010 54.840 0.045 0.000 0.755 25 L CB -0.405 41.680 42.059 0.044 0.000 0.904 25 L HN 0.340 nan 8.230 nan 0.000 0.435 26 E N 0.484 120.697 120.200 0.022 0.000 2.150 26 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 26 E C 2.208 178.806 176.600 -0.003 0.000 0.985 26 E CA 0.985 57.387 56.400 0.005 0.000 0.814 26 E CB 0.082 29.785 29.700 0.004 0.000 0.752 26 E HN 0.446 nan 8.360 nan 0.000 0.466 27 A N 0.923 123.752 122.820 0.015 0.000 1.972 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 27 A C 2.131 179.726 177.584 0.019 0.000 1.169 27 A CA 0.887 52.936 52.037 0.020 0.000 0.635 27 A CB -0.482 18.544 19.000 0.043 0.000 0.810 27 A HN 0.299 nan 8.150 nan 0.000 0.446 28 L N -1.342 119.903 121.223 0.037 0.000 2.109 28 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 28 L C 2.583 179.432 176.870 -0.036 0.000 1.086 28 L CA 1.535 56.411 54.840 0.060 0.000 0.760 28 L CB -0.285 41.839 42.059 0.107 0.000 0.910 28 L HN 0.243 nan 8.230 nan 0.000 0.437 29 K N 0.410 120.782 120.400 -0.046 0.000 2.057 29 K HA -0.102 4.217 4.320 -0.000 0.000 0.207 29 K C 2.045 178.542 176.600 -0.171 0.000 1.049 29 K CA 1.482 57.714 56.287 -0.093 0.000 0.931 29 K CB -0.408 32.059 32.500 -0.054 0.000 0.714 29 K HN 0.240 nan 8.250 nan 0.000 0.440 30 A N 0.506 123.237 122.820 -0.148 0.000 1.865 30 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 30 A C 2.371 179.744 177.584 -0.352 0.000 1.191 30 A CA 2.291 54.209 52.037 -0.199 0.000 0.623 30 A CB -1.201 17.721 19.000 -0.130 0.000 0.826 30 A HN 0.369 nan 8.150 nan 0.000 0.444 31 A N -0.452 122.177 122.820 -0.319 0.000 1.908 31 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 31 A C 2.040 179.166 177.584 -0.762 0.000 1.181 31 A CA 1.933 53.713 52.037 -0.428 0.000 0.627 31 A CB -0.619 18.407 19.000 0.043 0.000 0.818 31 A HN 0.710 nan 8.150 nan 0.000 0.445 32 E N -0.053 119.588 120.200 -0.931 0.000 2.118 32 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 32 E C 0.817 177.089 176.600 -0.547 0.000 0.992 32 E CA 1.335 57.055 56.400 -1.132 0.000 0.804 32 E CB -0.123 29.196 29.700 -0.636 0.000 0.741 32 E HN 0.573 nan 8.360 nan 0.000 0.458 33 N N -0.634 117.808 118.700 -0.430 0.000 2.322 33 N HA 0.049 4.788 4.740 -0.000 0.000 0.194 33 N C 0.756 176.050 175.510 -0.361 0.000 1.126 33 N CA 0.870 53.740 53.050 -0.301 0.000 0.845 33 N CB 1.104 39.458 38.487 -0.222 0.000 0.976 33 N HN 0.349 nan 8.380 nan 0.000 0.475 34 G N 0.980 109.419 108.800 -0.602 0.000 2.179 34 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 34 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 34 G C -0.058 174.305 174.900 -0.894 0.000 0.977 34 G CA 0.121 44.734 45.100 -0.810 0.000 0.641 34 G HN 0.355 nan 8.290 nan 0.000 0.533 35 D N 0.283 120.278 120.400 -0.674 0.000 2.619 35 D HA 0.444 5.084 4.640 -0.000 0.000 0.224 35 D C 1.367 177.439 176.300 -0.380 0.000 1.133 35 D CA -0.776 52.986 54.000 -0.398 0.000 1.017 35 D CB -0.589 40.070 40.800 -0.236 0.000 1.077 35 D HN 0.161 nan 8.370 nan 0.000 0.503 36 F N 1.218 121.146 119.950 -0.036 0.000 2.234 36 F HA -0.029 4.498 4.527 -0.001 0.000 0.299 36 F C 2.511 178.301 175.800 -0.016 0.000 1.087 36 F CA 0.688 58.673 58.000 -0.026 0.000 1.340 36 F CB -0.691 38.298 39.000 -0.018 0.000 1.031 36 F HN 0.362 nan 8.300 nan 0.000 0.500 37 A N -0.190 122.704 122.820 0.125 0.000 1.930 37 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 37 A C 2.185 179.793 177.584 0.040 0.000 1.175 37 A CA 1.789 53.871 52.037 0.075 0.000 0.627 37 A CB -0.553 18.475 19.000 0.048 0.000 0.815 37 A HN 0.215 nan 8.150 nan 0.000 0.443 38 K N 0.365 120.770 120.400 0.007 0.000 2.057 38 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 38 K C 1.999 178.604 176.600 0.007 0.000 1.050 38 K CA 1.548 57.831 56.287 -0.008 0.000 0.935 38 K CB -0.690 31.785 32.500 -0.042 0.000 0.715 38 K HN 0.286 nan 8.250 nan 0.000 0.439 39 A N 1.324 124.154 122.820 0.017 0.000 1.865 39 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 39 A C 1.827 179.449 177.584 0.063 0.000 1.191 39 A CA 2.236 54.301 52.037 0.047 0.000 0.623 39 A CB -0.958 18.103 19.000 0.101 0.000 0.826 39 A HN 0.457 nan 8.150 nan 0.000 0.444 40 D N -0.443 120.004 120.400 0.079 0.000 2.144 40 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 40 D C 2.001 178.327 176.300 0.043 0.000 0.984 40 D CA 1.497 55.536 54.000 0.065 0.000 0.834 40 D CB -0.434 40.406 40.800 0.067 0.000 0.955 40 D HN 0.693 nan 8.370 nan 0.000 0.465 41 S N -0.228 115.493 115.700 0.035 0.000 2.359 41 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 41 S C 1.902 176.514 174.600 0.021 0.000 1.035 41 S CA 0.726 58.940 58.200 0.023 0.000 1.018 41 S CB 0.101 63.311 63.200 0.017 0.000 0.876 41 S HN 0.027 nan 8.310 nan 0.000 0.448 42 L N 1.418 122.654 121.223 0.022 0.000 2.046 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 42 L C 2.325 179.211 176.870 0.027 0.000 1.077 42 L CA 0.433 55.286 54.840 0.022 0.000 0.747 42 L CB -0.493 41.578 42.059 0.020 0.000 0.896 42 L HN 0.134 nan 8.230 nan 0.000 0.432 43 V N -0.726 119.209 119.914 0.034 0.000 2.407 43 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 43 V C 2.395 178.504 176.094 0.025 0.000 1.055 43 V CA 1.427 63.749 62.300 0.037 0.000 1.049 43 V CB -0.190 31.663 31.823 0.050 0.000 0.662 43 V HN 0.209 nan 8.190 nan 0.000 0.455 44 V N -0.252 119.675 119.914 0.022 0.000 2.427 44 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 44 V C 2.376 178.475 176.094 0.008 0.000 1.051 44 V CA 1.901 64.208 62.300 0.012 0.000 1.048 44 V CB -0.569 31.261 31.823 0.012 0.000 0.666 44 V HN 0.613 nan 8.190 nan 0.000 0.456 45 E N 0.348 120.555 120.200 0.012 0.000 2.072 45 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 45 E C 2.363 178.970 176.600 0.012 0.000 0.985 45 E CA 1.211 57.618 56.400 0.012 0.000 0.801 45 E CB -0.328 29.381 29.700 0.015 0.000 0.750 45 E HN 0.582 nan 8.360 nan 0.000 0.452 46 A N 1.284 124.115 122.820 0.018 0.000 1.908 46 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 46 A C 2.441 180.030 177.584 0.008 0.000 1.181 46 A CA 1.764 53.813 52.037 0.021 0.000 0.627 46 A CB -1.211 17.806 19.000 0.028 0.000 0.818 46 A HN 0.370 nan 8.150 nan 0.000 0.445 47 G N -0.410 108.390 108.800 0.000 0.000 2.450 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 47 G C 1.734 176.616 174.900 -0.029 0.000 1.130 47 G CA 1.150 46.240 45.100 -0.015 0.000 0.760 47 G HN 0.662 nan 8.290 nan 0.000 0.557 48 S N -0.898 114.787 115.700 -0.026 0.000 2.356 48 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 48 S C 2.300 176.850 174.600 -0.082 0.000 1.032 48 S CA 1.107 59.281 58.200 -0.044 0.000 1.005 48 S CB 0.022 63.206 63.200 -0.027 0.000 0.867 48 S HN 0.317 nan 8.310 nan 0.000 0.449 49 C N 1.475 120.738 119.300 -0.061 0.000 2.446 49 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 49 C C 2.429 177.342 174.990 -0.128 0.000 1.275 49 C CA -0.006 58.952 59.018 -0.100 0.000 1.727 49 C CB -1.100 26.664 27.740 0.039 0.000 2.010 49 C HN 0.546 nan 8.230 nan 0.000 0.486 50 I N 1.647 122.189 120.570 -0.046 0.000 2.286 50 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 50 I C 2.771 178.873 176.117 -0.025 0.000 1.115 50 I CA 1.538 62.828 61.300 -0.017 0.000 1.392 50 I CB -0.530 37.466 38.000 -0.008 0.000 1.065 50 I HN 0.282 nan 8.210 nan 0.000 0.418 51 A N 0.560 123.346 122.820 -0.056 0.000 1.933 51 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 51 A C 2.173 179.719 177.584 -0.063 0.000 1.175 51 A CA 1.666 53.681 52.037 -0.035 0.000 0.628 51 A CB -0.503 18.468 19.000 -0.048 0.000 0.814 51 A HN 0.462 nan 8.150 nan 0.000 0.444 52 E N -0.153 119.926 120.200 -0.202 0.000 2.072 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 52 E C 2.196 178.648 176.600 -0.246 0.000 0.985 52 E CA -0.028 56.176 56.400 -0.327 0.000 0.801 52 E CB 0.068 29.327 29.700 -0.734 0.000 0.750 52 E HN 0.463 nan 8.360 nan 0.000 0.452 53 A N 0.325 123.031 122.820 -0.191 0.000 1.898 53 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 53 A C 1.912 179.529 177.584 0.053 0.000 1.183 53 A CA 0.906 52.962 52.037 0.032 0.000 0.622 53 A CB -0.386 18.692 19.000 0.131 0.000 0.824 53 A HN 0.058 nan 8.150 nan 0.000 0.444 54 H N -0.261 118.794 119.070 -0.025 0.000 2.387 54 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 54 H C 1.676 176.997 175.328 -0.012 0.000 1.090 54 H CA 0.416 56.458 56.048 -0.011 0.000 1.332 54 H CB 0.144 29.896 29.762 -0.015 0.000 1.386 54 H HN 0.134 nan 8.280 nan 0.000 0.516 55 S N -0.394 115.302 115.700 -0.007 0.000 2.368 55 S HA -0.195 4.274 4.470 -0.000 0.000 0.225 55 S C 2.124 176.678 174.600 -0.076 0.000 1.030 55 S CA 1.937 60.110 58.200 -0.046 0.000 0.999 55 S CB -0.391 62.806 63.200 -0.005 0.000 0.844 55 S HN 0.654 nan 8.310 nan 0.000 0.459 56 S N 0.363 116.036 115.700 -0.046 0.000 2.399 56 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 56 S C 2.084 176.652 174.600 -0.053 0.000 1.022 56 S CA 0.361 58.548 58.200 -0.022 0.000 0.983 56 S CB -0.050 63.169 63.200 0.030 0.000 0.803 56 S HN 0.323 nan 8.310 nan 0.000 0.480 57 Q N 0.696 120.435 119.800 -0.103 0.000 2.084 57 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 57 Q C 1.358 177.271 176.000 -0.145 0.000 0.978 57 Q CA 1.768 57.496 55.803 -0.125 0.000 0.844 57 Q CB -0.069 28.561 28.738 -0.180 0.000 0.898 57 Q HN 0.377 nan 8.270 nan 0.000 0.426 58 T N -0.053 114.373 114.554 -0.212 0.000 2.684 58 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 58 T C 1.658 176.311 174.700 -0.077 0.000 1.036 58 T CA 1.339 63.347 62.100 -0.152 0.000 1.148 58 T CB -0.829 67.949 68.868 -0.151 0.000 0.863 58 T HN 0.600 nan 8.240 nan 0.000 0.436 59 G N 1.085 109.848 108.800 -0.061 0.000 2.446 59 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 59 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 59 G C 1.139 176.023 174.900 -0.026 0.000 1.168 59 G CA 0.115 45.195 45.100 -0.033 0.000 0.771 59 G HN -0.023 nan 8.290 nan 0.000 0.551 60 M N 0.657 120.240 119.600 -0.029 0.000 2.065 60 M HA -0.065 4.414 4.480 -0.000 0.000 0.259 60 M C 1.767 178.057 176.300 -0.017 0.000 1.069 60 M CA 0.532 55.820 55.300 -0.020 0.000 1.110 60 M CB -0.107 32.481 32.600 -0.020 0.000 1.328 60 M HN -0.391 nan 8.290 nan 0.000 0.405 61 L N -0.141 121.066 121.223 -0.025 0.000 2.042 61 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 61 L C 1.978 178.840 176.870 -0.013 0.000 1.076 61 L CA 0.071 54.900 54.840 -0.018 0.000 0.749 61 L CB -0.548 41.496 42.059 -0.025 0.000 0.893 61 L HN -0.000 nan 8.230 nan 0.000 0.432 62 A N 0.582 123.392 122.820 -0.017 0.000 1.933 62 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 62 A C 2.310 179.890 177.584 -0.007 0.000 1.175 62 A CA 1.353 53.383 52.037 -0.012 0.000 0.628 62 A CB -0.314 18.677 19.000 -0.014 0.000 0.814 62 A HN 0.224 nan 8.150 nan 0.000 0.444 63 R N -0.495 120.001 120.500 -0.007 0.000 2.081 63 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 63 R C 2.125 178.425 176.300 -0.000 0.000 1.131 63 R CA 1.133 57.232 56.100 -0.003 0.000 0.960 63 R CB -0.292 30.006 30.300 -0.002 0.000 0.856 63 R HN 0.607 nan 8.270 nan 0.000 0.436 64 E N 0.649 120.850 120.200 0.000 0.000 2.072 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 64 E C 1.910 178.512 176.600 0.002 0.000 0.982 64 E CA 0.950 57.352 56.400 0.003 0.000 0.803 64 E CB -0.012 29.692 29.700 0.006 0.000 0.755 64 E HN 0.351 nan 8.360 nan 0.000 0.453 65 A N 1.662 124.482 122.820 0.001 0.000 2.019 65 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 65 A C 1.936 179.520 177.584 0.001 0.000 1.164 65 A CA 1.647 53.684 52.037 0.001 0.000 0.644 65 A CB -0.391 18.609 19.000 -0.001 0.000 0.805 65 A HN 0.457 nan 8.150 nan 0.000 0.449 66 S N -1.409 114.291 115.700 0.000 0.000 2.671 66 S HA 0.309 4.779 4.470 -0.000 0.000 0.220 66 S C 1.213 175.814 174.600 0.002 0.000 0.951 66 S CA 1.049 59.249 58.200 0.001 0.000 0.932 66 S CB 0.148 63.348 63.200 0.000 0.000 0.777 66 S HN 0.999 nan 8.310 nan 0.000 0.508 67 G N 1.872 110.674 108.800 0.002 0.000 2.213 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 67 G C -0.227 174.676 174.900 0.004 0.000 0.992 67 G CA -0.120 44.981 45.100 0.003 0.000 0.632 67 G HN 0.480 nan 8.290 nan 0.000 0.511 68 E N 2.510 122.712 120.200 0.004 0.000 2.344 68 E HA 0.001 4.351 4.350 -0.000 0.000 0.270 68 E C 0.118 176.723 176.600 0.008 0.000 1.021 68 E CA -0.558 55.845 56.400 0.005 0.000 0.887 68 E CB 0.712 30.414 29.700 0.004 0.000 0.997 68 E HN 0.012 nan 8.360 nan 0.000 0.429 69 E N 4.526 124.732 120.200 0.009 0.000 2.152 69 E HA 0.261 4.611 4.350 -0.000 0.000 0.285 69 E C -0.470 176.139 176.600 0.015 0.000 1.043 69 E CA -0.153 56.255 56.400 0.013 0.000 0.839 69 E CB 0.173 29.881 29.700 0.012 0.000 1.069 69 E HN 0.094 nan 8.360 nan 0.000 0.399 70 L N 5.010 126.246 121.223 0.020 0.000 2.307 70 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 70 L C -1.735 175.156 176.870 0.036 0.000 1.023 70 L CA -2.191 52.662 54.840 0.021 0.000 0.810 70 L CB 1.544 43.613 42.059 0.017 0.000 1.231 70 L HN 0.437 nan 8.230 nan 0.000 0.423 71 P HA 0.001 nan 4.420 nan 0.000 0.272 71 P C -1.216 176.128 177.300 0.072 0.000 1.223 71 P CA -0.238 62.892 63.100 0.050 0.000 0.784 71 P CB 0.696 32.409 31.700 0.022 0.000 0.923 72 Y N 2.125 122.418 120.300 -0.012 0.000 2.309 72 Y HA 0.444 4.994 4.550 -0.000 0.000 0.327 72 Y C -0.011 175.876 175.900 -0.022 0.000 1.172 72 Y CA -0.140 57.952 58.100 -0.015 0.000 1.280 72 Y CB 0.845 39.299 38.460 -0.011 0.000 1.234 72 Y HN 0.357 nan 8.280 nan 0.000 0.512 73 S N 5.071 120.232 115.700 -0.898 0.000 2.668 73 S HA 0.211 4.681 4.470 -0.000 0.000 0.277 73 S C 0.076 174.147 174.600 -0.883 0.000 1.170 73 S CA -0.540 57.222 58.200 -0.731 0.000 0.994 73 S CB 1.393 64.374 63.200 -0.364 0.000 1.051 73 S HN 0.569 nan 8.310 nan 0.000 0.484 74 V N 5.223 124.721 119.914 -0.694 0.000 2.343 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 74 V C 2.119 178.086 176.094 -0.212 0.000 1.051 74 V CA 2.351 64.441 62.300 -0.350 0.000 1.036 74 V CB -0.965 30.770 31.823 -0.145 0.000 0.654 74 V HN 0.760 nan 8.190 nan 0.000 0.451 75 T N -0.144 114.249 114.554 -0.268 0.000 2.788 75 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 75 T C 1.874 176.466 174.700 -0.180 0.000 1.044 75 T CA 2.028 63.971 62.100 -0.263 0.000 1.139 75 T CB -0.321 68.180 68.868 -0.612 0.000 0.867 75 T HN 0.357 nan 8.240 nan 0.000 0.454 76 M N 1.064 120.530 119.600 -0.223 0.000 2.200 76 M HA 0.197 4.677 4.480 -0.000 0.000 0.265 76 M C 2.118 178.379 176.300 -0.065 0.000 1.066 76 M CA 1.381 56.597 55.300 -0.141 0.000 1.127 76 M CB -0.674 31.836 32.600 -0.150 0.000 1.379 76 M HN 0.208 nan 8.290 nan 0.000 0.420 77 M N -1.387 118.169 119.600 -0.073 0.000 2.229 77 M HA -0.225 4.255 4.480 -0.000 0.000 0.264 77 M C 2.050 178.396 176.300 0.078 0.000 1.063 77 M CA 1.960 57.276 55.300 0.028 0.000 1.114 77 M CB -0.401 32.252 32.600 0.089 0.000 1.387 77 M HN 0.493 nan 8.290 nan 0.000 0.420 78 H N -0.445 118.611 119.070 -0.023 0.000 2.363 78 H HA 0.080 4.637 4.556 0.000 0.000 0.301 78 H C 1.854 177.239 175.328 0.095 0.000 1.074 78 H CA 2.086 58.150 56.048 0.026 0.000 1.354 78 H CB -0.565 29.216 29.762 0.030 0.000 1.397 78 H HN 0.423 nan 8.280 nan 0.000 0.516 79 G N 0.074 108.883 108.800 0.013 0.000 2.418 79 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 79 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 79 G C 1.504 176.411 174.900 0.011 0.000 1.158 79 G CA 0.559 45.653 45.100 -0.010 0.000 0.771 79 G HN 0.349 nan 8.290 nan 0.000 0.545 80 Q N 0.653 120.458 119.800 0.008 0.000 2.124 80 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 80 Q C 2.203 178.209 176.000 0.009 0.000 0.977 80 Q CA 1.210 57.024 55.803 0.019 0.000 0.850 80 Q CB -0.347 28.403 28.738 0.020 0.000 0.901 80 Q HN 0.407 nan 8.270 nan 0.000 0.429 81 D N -0.371 120.014 120.400 -0.025 0.000 2.117 81 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 81 D C 1.876 178.111 176.300 -0.108 0.000 0.987 81 D CA 0.920 54.880 54.000 -0.067 0.000 0.829 81 D CB -0.158 40.588 40.800 -0.090 0.000 0.961 81 D HN 0.339 nan 8.370 nan 0.000 0.460 82 H N 0.150 119.129 119.070 -0.153 0.000 2.293 82 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 82 H C 2.260 177.562 175.328 -0.043 0.000 1.082 82 H CA 0.781 56.752 56.048 -0.127 0.000 1.308 82 H CB -0.412 29.233 29.762 -0.195 0.000 1.375 82 H HN 0.097 nan 8.280 nan 0.000 0.495 83 L N 0.480 121.771 121.223 0.113 0.000 2.012 83 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 83 L C 2.317 179.232 176.870 0.075 0.000 1.073 83 L CA 1.492 56.389 54.840 0.095 0.000 0.748 83 L CB -0.501 41.613 42.059 0.092 0.000 0.891 83 L HN 0.118 nan 8.230 nan 0.000 0.431 84 M N -0.775 118.858 119.600 0.055 0.000 2.159 84 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 84 M C 2.293 178.612 176.300 0.031 0.000 1.063 84 M CA 2.082 57.409 55.300 0.045 0.000 1.110 84 M CB -1.831 30.790 32.600 0.034 0.000 1.374 84 M HN 0.583 nan 8.290 nan 0.000 0.411 85 T N -2.935 111.629 114.554 0.017 0.000 2.857 85 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 85 T C 1.778 176.498 174.700 0.034 0.000 1.048 85 T CA 1.766 63.873 62.100 0.012 0.000 1.139 85 T CB -0.831 68.026 68.868 -0.017 0.000 0.874 85 T HN 0.268 nan 8.240 nan 0.000 0.455 86 T N 2.063 116.648 114.554 0.053 0.000 2.821 86 T HA 0.180 4.530 4.350 -0.000 0.000 0.267 86 T C 1.902 176.630 174.700 0.046 0.000 1.046 86 T CA 0.910 63.047 62.100 0.062 0.000 1.139 86 T CB -0.389 68.528 68.868 0.082 0.000 0.871 86 T HN 0.363 nan 8.240 nan 0.000 0.454 87 I N 0.611 121.206 120.570 0.041 0.000 2.315 87 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 87 I C 2.267 178.396 176.117 0.019 0.000 1.117 87 I CA 0.714 62.026 61.300 0.020 0.000 1.404 87 I CB -0.263 37.747 38.000 0.018 0.000 1.071 87 I HN 0.180 nan 8.210 nan 0.000 0.419 88 L N 0.635 121.874 121.223 0.026 0.000 2.017 88 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 88 L C 2.268 179.159 176.870 0.036 0.000 1.073 88 L CA 1.757 56.612 54.840 0.026 0.000 0.745 88 L CB -0.673 41.400 42.059 0.023 0.000 0.894 88 L HN 0.141 nan 8.230 nan 0.000 0.432 89 L N 0.025 121.273 121.223 0.041 0.000 2.042 89 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 89 L C 2.564 179.469 176.870 0.059 0.000 1.076 89 L CA 2.065 56.936 54.840 0.051 0.000 0.749 89 L CB -0.938 41.153 42.059 0.052 0.000 0.893 89 L HN 0.414 nan 8.230 nan 0.000 0.432 90 K N -0.891 119.538 120.400 0.047 0.000 2.147 90 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 90 K C 1.410 178.040 176.600 0.051 0.000 1.049 90 K CA 1.632 57.945 56.287 0.044 0.000 0.936 90 K CB -0.133 32.379 32.500 0.021 0.000 0.722 90 K HN 0.414 nan 8.250 nan 0.000 0.446 91 D N 0.101 120.529 120.400 0.047 0.000 2.317 91 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 91 D C 1.493 177.865 176.300 0.120 0.000 0.966 91 D CA 0.525 54.560 54.000 0.058 0.000 0.876 91 D CB 0.506 41.325 40.800 0.032 0.000 0.927 91 D HN 0.034 nan 8.370 nan 0.000 0.519 92 V N 0.344 120.332 119.914 0.124 0.000 3.621 92 V HA 0.037 4.157 4.120 -0.000 0.000 0.263 92 V C 1.901 178.117 176.094 0.203 0.000 1.272 92 V CA -0.007 62.399 62.300 0.178 0.000 1.080 92 V CB 0.469 32.347 31.823 0.093 0.000 0.816 92 V HN -0.042 nan 8.190 nan 0.000 0.451 93 I N 0.870 121.528 120.570 0.147 0.000 2.194 93 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 93 I C 2.282 178.473 176.117 0.123 0.000 1.093 93 I CA 2.607 63.983 61.300 0.127 0.000 1.355 93 I CB -0.427 37.634 38.000 0.102 0.000 1.046 93 I HN 0.646 nan 8.210 nan 0.000 0.413 94 H N -0.475 118.602 119.070 0.010 0.000 2.357 94 H HA -0.270 4.285 4.556 -0.001 0.000 0.296 94 H C 2.114 177.344 175.328 -0.163 0.000 1.108 94 H CA 2.669 58.653 56.048 -0.107 0.000 1.273 94 H CB -0.340 29.287 29.762 -0.225 0.000 1.367 94 H HN 0.579 nan 8.280 nan 0.000 0.498 95 H N -0.847 118.220 119.070 -0.004 0.000 2.462 95 H HA 0.021 4.577 4.556 -0.000 0.000 0.292 95 H C 2.312 177.595 175.328 -0.076 0.000 1.049 95 H CA 1.197 57.203 56.048 -0.070 0.000 1.334 95 H CB 0.063 29.840 29.762 0.025 0.000 1.404 95 H HN 0.307 nan 8.280 nan 0.000 0.544 96 L N -0.320 120.949 121.223 0.075 0.000 2.072 96 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 96 L C 2.028 178.956 176.870 0.097 0.000 1.079 96 L CA 0.876 55.748 54.840 0.054 0.000 0.752 96 L CB -0.213 41.901 42.059 0.092 0.000 0.906 96 L HN 0.278 nan 8.230 nan 0.000 0.436 97 I N -0.224 120.403 120.570 0.095 0.000 2.179 97 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 97 I C 2.599 178.726 176.117 0.018 0.000 1.088 97 I CA 1.200 62.593 61.300 0.154 0.000 1.357 97 I CB -0.184 37.865 38.000 0.082 0.000 1.051 97 I HN 0.265 nan 8.210 nan 0.000 0.409 98 E N 1.447 121.535 120.200 -0.188 0.000 2.085 98 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 98 E C 2.131 178.654 176.600 -0.127 0.000 0.994 98 E CA 1.450 57.697 56.400 -0.254 0.000 0.801 98 E CB -0.314 29.157 29.700 -0.383 0.000 0.743 98 E HN 0.415 nan 8.360 nan 0.000 0.453 99 L N -0.669 120.512 121.223 -0.070 0.000 2.131 99 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 99 L C 1.962 178.825 176.870 -0.012 0.000 1.092 99 L CA 0.979 55.780 54.840 -0.064 0.000 0.759 99 L CB -0.352 41.642 42.059 -0.107 0.000 0.903 99 L HN 0.227 nan 8.230 nan 0.000 0.435 100 Y N -0.210 120.114 120.300 0.040 0.000 2.457 100 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 100 Y C 2.435 178.432 175.900 0.162 0.000 1.125 100 Y CA 0.896 59.082 58.100 0.143 0.000 1.254 100 Y CB -0.092 38.521 38.460 0.255 0.000 1.012 100 Y HN 0.042 nan 8.280 nan 0.000 0.555 101 K N 0.113 120.535 120.400 0.036 0.000 2.487 101 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 101 K C 0.338 176.843 176.600 -0.159 0.000 1.027 101 K CA 0.202 56.250 56.287 -0.398 0.000 1.054 101 K CB 0.311 32.353 32.500 -0.762 0.000 0.824 101 K HN 0.160 nan 8.250 nan 0.000 0.510 102 R N 0.000 120.476 120.500 -0.040 0.000 2.786 102 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 102 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 102 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535