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 3e0z_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXITSIARQS IILKCLRQKS VLVSNYELYY TAGLAKKCFG IAVDADXEPK DATA SEQUENCE QLLEELQKHI DKVSPADEQE KYLIHLLGNY EPDDTHDEQT VELFHXGETE DATA SEQUENCE EHIWQVSI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.734 174.900 -0.277 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 T N -0.137 114.357 114.554 -0.100 0.000 2.849 3 T HA -0.186 4.165 4.350 0.001 0.000 0.270 3 T C 1.788 176.424 174.700 -0.106 0.000 1.066 3 T CA 1.805 63.857 62.100 -0.079 0.000 1.130 3 T CB -0.275 68.581 68.868 -0.020 0.000 0.864 3 T HN 0.704 nan 8.240 nan 0.000 0.481 4 S N 1.872 117.514 115.700 -0.097 0.000 2.399 4 S HA -0.035 4.435 4.470 0.001 0.000 0.231 4 S C 2.018 176.549 174.600 -0.116 0.000 1.022 4 S CA 0.987 59.121 58.200 -0.109 0.000 0.983 4 S CB -0.933 62.220 63.200 -0.077 0.000 0.803 4 S HN 0.615 nan 8.310 nan 0.000 0.480 5 I N 2.253 122.762 120.570 -0.101 0.000 2.179 5 I HA -0.183 3.988 4.170 0.001 0.000 0.242 5 I C 3.070 179.140 176.117 -0.078 0.000 1.088 5 I CA 1.340 62.590 61.300 -0.082 0.000 1.357 5 I CB -0.681 37.268 38.000 -0.084 0.000 1.051 5 I HN 0.435 nan 8.210 nan 0.000 0.409 6 A N 0.644 123.411 122.820 -0.089 0.000 1.897 6 A HA -0.205 4.116 4.320 0.001 0.000 0.215 6 A C 2.434 179.911 177.584 -0.179 0.000 1.181 6 A CA 1.510 53.518 52.037 -0.047 0.000 0.620 6 A CB -0.592 18.440 19.000 0.053 0.000 0.821 6 A HN 0.343 nan 8.150 nan 0.000 0.443 7 R N -0.252 120.009 120.500 -0.399 0.000 2.080 7 R HA -0.199 4.142 4.340 0.001 0.000 0.236 7 R C 2.315 178.416 176.300 -0.331 0.000 1.137 7 R CA 2.056 57.682 56.100 -0.790 0.000 0.943 7 R CB -0.377 29.506 30.300 -0.695 0.000 0.846 7 R HN 0.665 nan 8.270 nan 0.000 0.431 8 Q N -0.377 119.322 119.800 -0.169 0.000 2.119 8 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 8 Q C 2.239 178.242 176.000 0.005 0.000 0.972 8 Q CA 1.556 57.327 55.803 -0.053 0.000 0.847 8 Q CB -0.065 28.648 28.738 -0.042 0.000 0.903 8 Q HN 0.306 nan 8.270 nan 0.000 0.433 9 S N 0.524 116.224 115.700 -0.000 0.000 2.356 9 S HA -0.138 4.333 4.470 0.001 0.000 0.223 9 S C 1.921 176.583 174.600 0.103 0.000 1.032 9 S CA 0.836 59.063 58.200 0.045 0.000 1.005 9 S CB -0.054 63.171 63.200 0.043 0.000 0.867 9 S HN 0.237 nan 8.310 nan 0.000 0.449 10 I N 1.710 122.365 120.570 0.142 0.000 2.226 10 I HA -0.126 4.045 4.170 0.001 0.000 0.245 10 I C 2.273 178.594 176.117 0.341 0.000 1.100 10 I CA 1.175 62.636 61.300 0.269 0.000 1.374 10 I CB -1.322 36.930 38.000 0.420 0.000 1.057 10 I HN 0.375 nan 8.210 nan 0.000 0.413 11 I N 0.425 121.192 120.570 0.328 0.000 2.127 11 I HA -0.330 3.841 4.170 0.001 0.000 0.241 11 I C 2.566 178.824 176.117 0.234 0.000 1.075 11 I CA 1.442 62.984 61.300 0.404 0.000 1.334 11 I CB -0.314 37.865 38.000 0.299 0.000 1.040 11 I HN 0.154 nan 8.210 nan 0.000 0.405 12 L N 0.264 121.566 121.223 0.133 0.000 2.083 12 L HA -0.216 4.125 4.340 0.001 0.000 0.209 12 L C 2.535 179.416 176.870 0.018 0.000 1.083 12 L CA 1.438 56.312 54.840 0.058 0.000 0.752 12 L CB -0.553 41.529 42.059 0.038 0.000 0.899 12 L HN 0.190 nan 8.230 nan 0.000 0.433 13 K N -0.668 119.768 120.400 0.061 0.000 2.057 13 K HA -0.150 4.171 4.320 0.001 0.000 0.207 13 K C 2.185 178.713 176.600 -0.120 0.000 1.049 13 K CA 1.593 57.895 56.287 0.025 0.000 0.931 13 K CB -0.303 32.300 32.500 0.171 0.000 0.714 13 K HN 0.353 nan 8.250 nan 0.000 0.440 14 C N 0.837 120.143 119.300 0.010 0.000 2.440 14 C HA -0.008 4.453 4.460 0.001 0.000 0.278 14 C C 2.486 177.278 174.990 -0.330 0.000 1.295 14 C CA 0.363 59.300 59.018 -0.135 0.000 1.738 14 C CB -0.761 26.868 27.740 -0.185 0.000 1.987 14 C HN 0.399 nan 8.230 nan 0.000 0.492 15 L N 0.318 121.405 121.223 -0.227 0.000 2.056 15 L HA -0.090 4.251 4.340 0.001 0.000 0.207 15 L C 2.760 179.506 176.870 -0.207 0.000 1.078 15 L CA 1.277 55.995 54.840 -0.204 0.000 0.749 15 L CB -0.508 41.502 42.059 -0.082 0.000 0.901 15 L HN 0.251 nan 8.230 nan 0.000 0.433 16 R N 0.107 120.480 120.500 -0.211 0.000 2.246 16 R HA 0.050 4.391 4.340 0.001 0.000 0.199 16 R C 0.214 176.311 176.300 -0.338 0.000 0.984 16 R CA 0.079 56.053 56.100 -0.210 0.000 1.015 16 R CB -0.285 29.927 30.300 -0.147 0.000 0.930 16 R HN 0.442 nan 8.270 nan 0.000 0.475 17 Q N 0.606 120.037 119.800 -0.615 0.000 2.459 17 Q HA -0.164 4.177 4.340 0.001 0.000 0.322 17 Q C -1.011 174.476 176.000 -0.854 0.000 1.427 17 Q CA 0.795 55.885 55.803 -1.189 0.000 0.861 17 Q CB -1.388 26.991 28.738 -0.598 0.000 1.137 17 Q HN 0.007 nan 8.270 nan 0.000 0.394 18 K N -0.119 119.904 120.400 -0.627 0.000 2.477 18 K HA 0.758 5.079 4.320 0.001 0.000 0.255 18 K C -0.143 176.533 176.600 0.127 0.000 0.952 18 K CA -0.042 56.176 56.287 -0.115 0.000 0.826 18 K CB 2.250 34.704 32.500 -0.077 0.000 1.331 18 K HN 0.555 nan 8.250 nan 0.000 0.437 19 S N -0.838 114.992 115.700 0.216 0.000 3.795 19 S HA -0.154 4.317 4.470 0.001 0.000 0.639 19 S C -0.341 174.434 174.600 0.291 0.000 2.014 19 S CA 0.343 58.673 58.200 0.217 0.000 2.183 19 S CB -1.135 62.147 63.200 0.137 0.000 0.328 19 S HN 1.949 nan 8.310 nan 0.000 1.794 20 V N -0.499 119.521 119.914 0.178 0.000 3.167 20 V HA 0.783 4.904 4.120 0.001 0.000 0.310 20 V C 0.020 176.149 176.094 0.059 0.000 1.207 20 V CA -1.197 61.168 62.300 0.109 0.000 1.059 20 V CB 1.500 33.375 31.823 0.087 0.000 1.079 20 V HN 1.010 nan 8.190 nan 0.000 0.446 21 L N 1.587 122.786 121.223 -0.040 0.000 2.455 21 L HA 0.315 4.656 4.340 0.001 0.000 0.272 21 L C 1.095 177.900 176.870 -0.108 0.000 1.174 21 L CA 0.295 55.003 54.840 -0.219 0.000 0.869 21 L CB 1.357 43.005 42.059 -0.685 0.000 1.130 21 L HN 0.841 nan 8.230 nan 0.000 0.474 22 V N -1.165 118.725 119.914 -0.041 0.000 3.432 22 V HA 0.302 4.423 4.120 0.001 0.000 0.298 22 V C 0.405 176.609 176.094 0.183 0.000 1.464 22 V CA 0.381 62.759 62.300 0.131 0.000 1.046 22 V CB 0.323 32.214 31.823 0.113 0.000 0.887 22 V HN 0.756 nan 8.190 nan 0.000 0.441 23 S N -0.914 114.839 115.700 0.089 0.000 2.570 23 S HA 0.485 4.956 4.470 0.001 0.000 0.270 23 S C -0.097 174.582 174.600 0.132 0.000 1.149 23 S CA -0.273 58.044 58.200 0.196 0.000 0.837 23 S CB 1.454 64.806 63.200 0.253 0.000 1.124 23 S HN 0.030 nan 8.310 nan 0.000 0.465 24 N N 0.146 118.936 118.700 0.151 0.000 2.309 24 N HA 0.035 4.776 4.740 0.001 0.000 0.182 24 N C 1.052 176.618 175.510 0.093 0.000 1.018 24 N CA 1.251 54.387 53.050 0.145 0.000 0.876 24 N CB -0.788 37.742 38.487 0.071 0.000 0.972 24 N HN 0.653 nan 8.380 nan 0.000 0.434 25 Y N 1.454 121.858 120.300 0.173 0.000 2.128 25 Y HA -0.128 4.423 4.550 0.001 0.000 0.284 25 Y C 2.242 178.250 175.900 0.180 0.000 1.154 25 Y CA 1.127 59.316 58.100 0.148 0.000 1.149 25 Y CB -0.450 38.059 38.460 0.081 0.000 0.976 25 Y HN 0.180 nan 8.280 nan 0.000 0.505 26 E N -0.341 120.010 120.200 0.253 0.000 2.077 26 E HA -0.210 4.141 4.350 0.001 0.000 0.193 26 E C 2.123 178.798 176.600 0.126 0.000 0.989 26 E CA 1.177 57.678 56.400 0.168 0.000 0.800 26 E CB -0.394 29.340 29.700 0.058 0.000 0.746 26 E HN 0.299 nan 8.360 nan 0.000 0.452 27 L N 0.256 121.501 121.223 0.036 0.000 2.012 27 L HA -0.218 4.123 4.340 0.001 0.000 0.210 27 L C 2.000 178.913 176.870 0.072 0.000 1.073 27 L CA 1.810 56.645 54.840 -0.010 0.000 0.748 27 L CB -0.627 41.447 42.059 0.023 0.000 0.891 27 L HN 0.092 nan 8.230 nan 0.000 0.431 28 Y N -1.852 118.524 120.300 0.126 0.000 2.242 28 Y HA -0.259 4.292 4.550 0.001 0.000 0.291 28 Y C 2.495 178.494 175.900 0.166 0.000 1.137 28 Y CA 2.113 60.338 58.100 0.207 0.000 1.181 28 Y CB -0.894 37.704 38.460 0.231 0.000 0.989 28 Y HN 0.335 nan 8.280 nan 0.000 0.527 29 Y N 0.588 120.990 120.300 0.171 0.000 2.145 29 Y HA -0.256 4.295 4.550 0.002 0.000 0.286 29 Y C 2.430 178.299 175.900 -0.053 0.000 1.145 29 Y CA 2.149 60.273 58.100 0.040 0.000 1.148 29 Y CB -0.770 37.725 38.460 0.059 0.000 0.981 29 Y HN 0.031 nan 8.280 nan 0.000 0.507 30 T N 0.848 115.365 114.554 -0.062 0.000 2.720 30 T HA -0.234 4.117 4.350 0.001 0.000 0.268 30 T C 2.132 176.716 174.700 -0.194 0.000 1.037 30 T CA 1.607 63.631 62.100 -0.128 0.000 1.144 30 T CB -0.881 67.993 68.868 0.011 0.000 0.864 30 T HN 0.496 nan 8.240 nan 0.000 0.444 31 A N 1.479 124.209 122.820 -0.150 0.000 1.908 31 A HA 0.063 4.383 4.320 0.001 0.000 0.218 31 A C 2.654 179.978 177.584 -0.434 0.000 1.181 31 A CA 1.981 53.936 52.037 -0.136 0.000 0.627 31 A CB -1.451 17.558 19.000 0.015 0.000 0.818 31 A HN 0.519 nan 8.150 nan 0.000 0.445 32 G N -0.217 108.065 108.800 -0.863 0.000 2.446 32 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 32 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 32 G C 1.557 176.024 174.900 -0.721 0.000 1.168 32 G CA 1.056 45.395 45.100 -1.270 0.000 0.771 32 G HN 0.437 nan 8.290 nan 0.000 0.551 33 L N 0.667 121.492 121.223 -0.663 0.000 2.083 33 L HA -0.081 4.260 4.340 0.001 0.000 0.209 33 L C 3.419 180.012 176.870 -0.461 0.000 1.083 33 L CA 0.949 55.444 54.840 -0.575 0.000 0.752 33 L CB -0.427 41.261 42.059 -0.618 0.000 0.899 33 L HN 0.323 nan 8.230 nan 0.000 0.433 34 A N 0.078 122.702 122.820 -0.326 0.000 1.933 34 A HA -0.263 4.058 4.320 0.001 0.000 0.218 34 A C 2.412 179.898 177.584 -0.163 0.000 1.175 34 A CA 2.015 53.953 52.037 -0.166 0.000 0.628 34 A CB -0.410 18.648 19.000 0.096 0.000 0.814 34 A HN 0.347 nan 8.150 nan 0.000 0.444 35 K N -0.146 120.143 120.400 -0.185 0.000 2.025 35 K HA -0.154 4.167 4.320 0.001 0.000 0.207 35 K C 2.207 178.711 176.600 -0.160 0.000 1.049 35 K CA 1.639 57.861 56.287 -0.109 0.000 0.933 35 K CB -0.196 32.256 32.500 -0.081 0.000 0.714 35 K HN 0.442 nan 8.250 nan 0.000 0.438 36 K N 0.233 120.478 120.400 -0.258 0.000 2.026 36 K HA -0.155 4.166 4.320 0.001 0.000 0.208 36 K C 1.979 178.421 176.600 -0.263 0.000 1.048 36 K CA 1.866 58.009 56.287 -0.241 0.000 0.929 36 K CB -0.141 32.183 32.500 -0.293 0.000 0.713 36 K HN 0.276 nan 8.250 nan 0.000 0.439 37 C N -0.178 118.858 119.300 -0.440 0.000 2.475 37 C HA 0.060 4.521 4.460 0.001 0.000 0.279 37 C C 1.894 176.610 174.990 -0.457 0.000 1.322 37 C CA 0.086 58.759 59.018 -0.574 0.000 1.734 37 C CB -0.730 26.401 27.740 -1.015 0.000 2.005 37 C HN 0.465 nan 8.230 nan 0.000 0.495 38 F N -0.357 119.582 119.950 -0.018 0.000 2.746 38 F HA 0.369 4.897 4.527 0.001 0.000 0.313 38 F C 1.907 177.694 175.800 -0.022 0.000 1.095 38 F CA 0.352 58.346 58.000 -0.010 0.000 1.224 38 F CB -1.093 37.907 39.000 0.001 0.000 1.060 38 F HN 0.209 nan 8.300 nan 0.000 0.584 39 G N 1.590 110.442 108.800 0.087 0.000 2.143 39 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 39 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 39 G C 0.294 175.221 174.900 0.045 0.000 0.991 39 G CA -0.015 45.112 45.100 0.046 0.000 0.689 39 G HN 0.326 nan 8.290 nan 0.000 0.522 40 I N 1.162 121.785 120.570 0.087 0.000 2.683 40 I HA 0.270 4.441 4.170 0.001 0.000 0.286 40 I C 1.441 177.592 176.117 0.058 0.000 1.175 40 I CA 0.473 61.807 61.300 0.056 0.000 1.429 40 I CB 1.005 39.085 38.000 0.134 0.000 1.371 40 I HN 0.317 nan 8.210 nan 0.000 0.569 41 A N 7.994 130.824 122.820 0.017 0.000 2.981 41 A HA 0.410 4.731 4.320 0.001 0.000 0.280 41 A C 0.026 177.651 177.584 0.069 0.000 1.797 41 A CA -0.284 51.776 52.037 0.038 0.000 1.456 41 A CB -0.924 18.076 19.000 0.000 0.000 1.057 41 A HN 0.556 nan 8.150 nan 0.000 0.602 42 V N -0.202 119.784 119.914 0.121 0.000 2.960 42 V HA 0.924 5.045 4.120 0.001 0.000 0.315 42 V C -0.848 175.292 176.094 0.076 0.000 1.087 42 V CA -0.841 61.525 62.300 0.111 0.000 0.982 42 V CB 2.109 34.047 31.823 0.192 0.000 1.039 42 V HN 0.735 nan 8.190 nan 0.000 0.437 43 D N 0.677 120.913 120.400 -0.274 0.000 2.596 43 D HA 0.713 5.354 4.640 0.001 0.000 0.234 43 D C 0.552 176.208 176.300 -1.072 0.000 1.181 43 D CA -0.129 53.513 54.000 -0.597 0.000 0.856 43 D CB 1.912 42.591 40.800 -0.202 0.000 1.498 43 D HN 0.741 nan 8.370 nan 0.000 0.446 44 A N 0.852 122.934 122.820 -1.230 0.000 2.019 44 A HA -0.043 4.278 4.320 0.001 0.000 0.219 44 A C 0.712 178.243 177.584 -0.088 0.000 1.164 44 A CA 1.087 52.670 52.037 -0.757 0.000 0.644 44 A CB -0.673 17.943 19.000 -0.640 0.000 0.805 44 A HN 0.649 nan 8.150 nan 0.000 0.449 48 P HA -0.203 nan 4.420 nan 0.000 0.215 48 P C 1.176 178.457 177.300 -0.031 0.000 1.157 48 P CA 1.593 64.718 63.100 0.042 0.000 0.874 48 P CB 0.284 32.055 31.700 0.118 0.000 0.790 49 K N -0.598 119.781 120.400 -0.035 0.000 2.057 49 K HA -0.165 4.156 4.320 0.001 0.000 0.206 49 K C 2.325 178.896 176.600 -0.050 0.000 1.050 49 K CA 1.446 57.708 56.287 -0.043 0.000 0.935 49 K CB -1.264 31.212 32.500 -0.039 0.000 0.715 49 K HN 0.398 nan 8.250 nan 0.000 0.439 50 Q N -0.008 119.759 119.800 -0.056 0.000 2.050 50 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 50 Q C 2.233 178.193 176.000 -0.067 0.000 0.980 50 Q CA 1.794 57.564 55.803 -0.055 0.000 0.840 50 Q CB -0.257 28.448 28.738 -0.056 0.000 0.898 50 Q HN 0.301 nan 8.270 nan 0.000 0.424 51 L N 0.631 121.789 121.223 -0.109 0.000 2.012 51 L HA -0.203 4.138 4.340 0.001 0.000 0.210 51 L C 2.232 179.049 176.870 -0.088 0.000 1.073 51 L CA 1.587 56.342 54.840 -0.141 0.000 0.748 51 L CB -0.761 41.107 42.059 -0.318 0.000 0.891 51 L HN 0.367 nan 8.230 nan 0.000 0.431 52 L N -0.290 120.889 121.223 -0.073 0.000 2.056 52 L HA -0.195 4.146 4.340 0.001 0.000 0.207 52 L C 2.523 179.376 176.870 -0.028 0.000 1.078 52 L CA 2.049 56.871 54.840 -0.030 0.000 0.749 52 L CB -0.817 41.244 42.059 0.003 0.000 0.901 52 L HN 0.551 nan 8.230 nan 0.000 0.433 53 E N -0.842 119.336 120.200 -0.037 0.000 2.058 53 E HA -0.254 4.097 4.350 0.001 0.000 0.194 53 E C 1.920 178.495 176.600 -0.042 0.000 0.997 53 E CA 1.433 57.807 56.400 -0.042 0.000 0.801 53 E CB 0.008 29.683 29.700 -0.042 0.000 0.746 53 E HN 0.478 nan 8.360 nan 0.000 0.450 54 E N 0.497 120.687 120.200 -0.016 0.000 2.077 54 E HA -0.174 4.177 4.350 0.001 0.000 0.193 54 E C 2.350 178.993 176.600 0.071 0.000 0.989 54 E CA 0.798 57.218 56.400 0.033 0.000 0.800 54 E CB -0.273 29.459 29.700 0.054 0.000 0.746 54 E HN 0.391 nan 8.360 nan 0.000 0.452 55 L N 0.754 122.004 121.223 0.046 0.000 2.017 55 L HA -0.212 4.129 4.340 0.001 0.000 0.208 55 L C 2.615 179.498 176.870 0.022 0.000 1.073 55 L CA 1.279 56.157 54.840 0.063 0.000 0.745 55 L CB -0.389 41.694 42.059 0.040 0.000 0.894 55 L HN 0.106 nan 8.230 nan 0.000 0.432 56 Q N -0.275 119.512 119.800 -0.023 0.000 2.291 56 Q HA -0.232 4.109 4.340 0.001 0.000 0.205 56 Q C 2.103 178.038 176.000 -0.109 0.000 0.970 56 Q CA 1.035 56.806 55.803 -0.055 0.000 0.876 56 Q CB -0.047 28.661 28.738 -0.051 0.000 0.935 56 Q HN 0.375 nan 8.270 nan 0.000 0.455 57 K N -0.120 120.169 120.400 -0.186 0.000 2.217 57 K HA -0.131 4.190 4.320 0.001 0.000 0.202 57 K C 0.859 177.143 176.600 -0.527 0.000 1.051 57 K CA 0.946 57.002 56.287 -0.384 0.000 0.952 57 K CB 0.301 32.492 32.500 -0.516 0.000 0.736 57 K HN 0.291 nan 8.250 nan 0.000 0.453 58 H N -0.806 118.248 119.070 -0.027 0.000 3.058 58 H HA 0.091 4.648 4.556 0.001 0.000 0.266 58 H C 1.512 176.797 175.328 -0.072 0.000 1.135 58 H CA 0.202 56.228 56.048 -0.036 0.000 1.174 58 H CB 0.540 30.295 29.762 -0.013 0.000 1.581 58 H HN 0.285 nan 8.280 nan 0.000 0.553 59 I N -0.693 119.874 120.570 -0.004 0.000 2.731 59 I HA -0.033 4.137 4.170 0.001 0.000 0.260 59 I C 2.023 178.067 176.117 -0.121 0.000 1.138 59 I CA 0.777 62.021 61.300 -0.094 0.000 1.461 59 I CB -0.045 37.908 38.000 -0.078 0.000 1.128 59 I HN -0.169 nan 8.210 nan 0.000 0.438 60 D N 2.782 123.135 120.400 -0.079 0.000 2.265 60 D HA -0.208 4.433 4.640 0.001 0.000 0.208 60 D C 1.775 178.035 176.300 -0.066 0.000 0.977 60 D CA 2.067 56.026 54.000 -0.068 0.000 0.871 60 D CB -0.258 40.511 40.800 -0.052 0.000 0.925 60 D HN 0.542 nan 8.370 nan 0.000 0.485 61 K N 0.416 120.777 120.400 -0.064 0.000 2.358 61 K HA 0.403 4.724 4.320 0.001 0.000 0.200 61 K C 2.091 178.645 176.600 -0.077 0.000 1.030 61 K CA 0.314 56.569 56.287 -0.053 0.000 1.097 61 K CB -0.422 32.064 32.500 -0.024 0.000 0.862 61 K HN 0.121 nan 8.250 nan 0.000 0.534 62 V N 1.096 120.922 119.914 -0.146 0.000 2.343 62 V HA -0.161 3.960 4.120 0.001 0.000 0.247 62 V C 1.001 177.004 176.094 -0.151 0.000 1.051 62 V CA 1.511 63.683 62.300 -0.214 0.000 1.036 62 V CB -0.611 30.895 31.823 -0.528 0.000 0.654 62 V HN 0.650 nan 8.190 nan 0.000 0.451 63 S N 0.415 116.031 115.700 -0.140 0.000 3.484 63 S HA -0.112 4.359 4.470 0.001 0.000 0.384 63 S C -1.611 172.969 174.600 -0.033 0.000 0.932 63 S CA 0.248 58.406 58.200 -0.071 0.000 1.293 63 S CB -1.510 61.665 63.200 -0.041 0.000 0.919 63 S HN 0.692 nan 8.310 nan 0.000 0.540 64 P HA 0.529 nan 4.420 nan 0.000 0.277 64 P C 0.756 178.092 177.300 0.060 0.000 1.240 64 P CA -0.261 62.883 63.100 0.074 0.000 0.798 64 P CB 1.060 32.877 31.700 0.195 0.000 0.979 65 A N 1.610 124.469 122.820 0.065 0.000 1.935 65 A HA -0.029 4.292 4.320 0.001 0.000 0.214 65 A C 1.073 178.682 177.584 0.042 0.000 1.178 65 A CA 0.546 52.609 52.037 0.042 0.000 0.640 65 A CB -0.742 18.280 19.000 0.036 0.000 0.825 65 A HN 0.649 nan 8.150 nan 0.000 0.447 66 D N 0.549 120.988 120.400 0.066 0.000 2.520 66 D HA -0.037 4.604 4.640 0.001 0.000 0.243 66 D C 0.580 176.890 176.300 0.017 0.000 1.160 66 D CA 0.335 54.363 54.000 0.047 0.000 0.877 66 D CB 0.544 41.402 40.800 0.096 0.000 1.150 66 D HN 0.483 nan 8.370 nan 0.000 0.494 67 E N 2.448 122.624 120.200 -0.041 0.000 2.153 67 E HA -0.231 4.120 4.350 0.001 0.000 0.194 67 E C 1.600 178.135 176.600 -0.107 0.000 0.988 67 E CA 0.975 57.339 56.400 -0.060 0.000 0.811 67 E CB 0.216 29.864 29.700 -0.086 0.000 0.746 67 E HN 0.490 nan 8.360 nan 0.000 0.466 68 Q N 0.719 120.346 119.800 -0.288 0.000 2.079 68 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 68 Q C 1.764 177.618 176.000 -0.244 0.000 0.974 68 Q CA 1.179 56.617 55.803 -0.608 0.000 0.840 68 Q CB -0.003 27.735 28.738 -1.667 0.000 0.898 68 Q HN 0.304 nan 8.270 nan 0.000 0.430 69 E N 0.365 120.585 120.200 0.034 0.000 2.077 69 E HA -0.162 4.189 4.350 0.001 0.000 0.193 69 E C 1.849 178.636 176.600 0.312 0.000 0.989 69 E CA 0.895 57.494 56.400 0.331 0.000 0.800 69 E CB -0.045 29.907 29.700 0.420 0.000 0.746 69 E HN 0.256 nan 8.360 nan 0.000 0.452 70 K N 0.056 120.558 120.400 0.170 0.000 2.063 70 K HA -0.197 4.124 4.320 0.001 0.000 0.208 70 K C 2.047 178.726 176.600 0.131 0.000 1.048 70 K CA 1.260 57.616 56.287 0.115 0.000 0.928 70 K CB -0.223 32.319 32.500 0.071 0.000 0.713 70 K HN 0.144 nan 8.250 nan 0.000 0.442 71 Y N 1.442 121.762 120.300 0.033 0.000 2.242 71 Y HA -0.115 4.436 4.550 0.001 0.000 0.291 71 Y C 1.854 177.839 175.900 0.141 0.000 1.137 71 Y CA 0.991 59.129 58.100 0.064 0.000 1.181 71 Y CB -0.040 38.407 38.460 -0.022 0.000 0.989 71 Y HN -0.037 nan 8.280 nan 0.000 0.527 72 L N -0.619 120.743 121.223 0.231 0.000 2.013 72 L HA -0.306 4.035 4.340 0.001 0.000 0.212 72 L C 2.287 179.239 176.870 0.138 0.000 1.073 72 L CA 1.638 56.618 54.840 0.233 0.000 0.753 72 L CB -0.618 41.650 42.059 0.349 0.000 0.890 72 L HN 0.252 nan 8.230 nan 0.000 0.432 73 I N -1.118 119.533 120.570 0.136 0.000 2.226 73 I HA -0.346 3.825 4.170 0.001 0.000 0.245 73 I C 2.595 178.687 176.117 -0.041 0.000 1.100 73 I CA 1.399 62.715 61.300 0.027 0.000 1.374 73 I CB -0.411 37.559 38.000 -0.049 0.000 1.057 73 I HN 0.328 nan 8.210 nan 0.000 0.413 74 H N 1.306 120.264 119.070 -0.187 0.000 2.321 74 H HA -0.148 4.409 4.556 0.001 0.000 0.300 74 H C 2.148 177.309 175.328 -0.278 0.000 1.087 74 H CA 1.791 57.662 56.048 -0.295 0.000 1.319 74 H CB -0.175 29.256 29.762 -0.550 0.000 1.379 74 H HN 0.171 nan 8.280 nan 0.000 0.501 75 L N -0.225 120.799 121.223 -0.330 0.000 2.042 75 L HA -0.197 4.144 4.340 0.001 0.000 0.210 75 L C 2.437 179.214 176.870 -0.155 0.000 1.076 75 L CA 1.256 55.959 54.840 -0.228 0.000 0.749 75 L CB -0.419 41.605 42.059 -0.059 0.000 0.893 75 L HN 0.327 nan 8.230 nan 0.000 0.432 76 L N -0.644 120.525 121.223 -0.091 0.000 2.376 76 L HA -0.059 4.282 4.340 0.001 0.000 0.219 76 L C 2.224 179.062 176.870 -0.052 0.000 1.133 76 L CA 0.804 55.620 54.840 -0.041 0.000 0.816 76 L CB -0.719 41.341 42.059 0.001 0.000 0.933 76 L HN 0.294 nan 8.230 nan 0.000 0.449 77 G N -0.969 107.763 108.800 -0.114 0.000 3.042 77 G HA2 -0.021 3.940 3.960 0.001 0.000 0.212 77 G HA3 -0.021 3.940 3.960 0.001 0.000 0.212 77 G C 0.538 175.371 174.900 -0.111 0.000 1.166 77 G CA -0.130 44.907 45.100 -0.105 0.000 0.767 77 G HN 0.281 nan 8.290 nan 0.000 0.546 78 N N -0.355 118.278 118.700 -0.113 0.000 2.711 78 N HA 0.218 4.959 4.740 0.001 0.000 0.263 78 N C -2.026 173.532 175.510 0.080 0.000 1.667 78 N CA -0.302 52.704 53.050 -0.073 0.000 0.785 78 N CB 1.395 39.760 38.487 -0.203 0.000 1.231 78 N HN 0.238 nan 8.380 nan 0.000 0.503 79 Y N 0.283 120.541 120.300 -0.070 0.000 2.521 79 Y HA 0.386 4.936 4.550 0.001 0.000 0.332 79 Y C -1.318 174.565 175.900 -0.028 0.000 1.121 79 Y CA -0.529 57.548 58.100 -0.038 0.000 1.037 79 Y CB 1.057 39.500 38.460 -0.028 0.000 1.330 79 Y HN 0.157 nan 8.280 nan 0.000 0.452 80 E N 6.111 125.903 120.200 -0.681 0.000 2.101 80 E HA 0.574 4.925 4.350 0.001 0.000 0.260 80 E C -3.127 172.907 176.600 -0.944 0.000 0.897 80 E CA -2.031 54.035 56.400 -0.557 0.000 0.744 80 E CB 0.733 30.253 29.700 -0.300 0.000 1.140 80 E HN 0.396 nan 8.360 nan 0.000 0.419 81 P HA 0.294 nan 4.420 nan 0.000 0.274 81 P C -0.678 176.499 177.300 -0.205 0.000 1.237 81 P CA -0.268 62.554 63.100 -0.464 0.000 0.793 81 P CB 1.130 32.792 31.700 -0.063 0.000 0.977 82 D N -0.406 119.954 120.400 -0.066 0.000 2.567 82 D HA 0.035 4.676 4.640 0.001 0.000 0.275 82 D C 0.732 177.033 176.300 0.002 0.000 1.195 82 D CA -0.366 53.617 54.000 -0.029 0.000 1.087 82 D CB -0.176 40.623 40.800 -0.003 0.000 1.165 82 D HN 0.375 nan 8.370 nan 0.000 0.609 83 D N -1.154 119.248 120.400 0.004 0.000 2.312 83 D HA -0.102 4.539 4.640 0.001 0.000 0.211 83 D C -0.077 176.235 176.300 0.019 0.000 0.964 83 D CA 0.351 54.359 54.000 0.014 0.000 0.877 83 D CB -0.833 39.973 40.800 0.011 0.000 0.924 83 D HN 0.256 nan 8.370 nan 0.000 0.515 84 T N 1.020 115.569 114.554 -0.009 0.000 2.792 84 T HA -0.059 4.292 4.350 0.001 0.000 0.286 84 T C 0.145 174.794 174.700 -0.084 0.000 0.970 84 T CA 0.343 62.398 62.100 -0.075 0.000 1.187 84 T CB -0.001 68.752 68.868 -0.192 0.000 0.915 84 T HN 0.335 nan 8.240 nan 0.000 0.529 85 H N 2.689 121.628 119.070 -0.218 0.000 2.946 85 H HA 0.150 4.706 4.556 0.001 0.000 0.217 85 H C -0.628 174.572 175.328 -0.214 0.000 1.393 85 H CA -0.800 55.065 56.048 -0.305 0.000 1.306 85 H CB 0.316 29.975 29.762 -0.172 0.000 2.062 85 H HN 0.730 nan 8.280 nan 0.000 0.520 86 D N -0.582 119.688 120.400 -0.216 0.000 2.478 86 D HA -0.013 4.628 4.640 0.001 0.000 0.269 86 D C 1.144 177.346 176.300 -0.163 0.000 1.232 86 D CA -0.526 53.384 54.000 -0.150 0.000 1.059 86 D CB 0.820 41.613 40.800 -0.011 0.000 1.104 86 D HN 0.312 nan 8.370 nan 0.000 0.566 87 E N -0.960 119.191 120.200 -0.082 0.000 2.209 87 E HA -0.228 4.123 4.350 0.001 0.000 0.196 87 E C 1.860 178.473 176.600 0.021 0.000 0.993 87 E CA 1.091 57.465 56.400 -0.043 0.000 0.819 87 E CB -0.045 29.648 29.700 -0.011 0.000 0.745 87 E HN 0.479 nan 8.360 nan 0.000 0.477 88 Q N -0.248 119.599 119.800 0.079 0.000 2.123 88 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 88 Q C 2.451 178.567 176.000 0.193 0.000 0.966 88 Q CA 1.837 57.729 55.803 0.148 0.000 0.845 88 Q CB -0.079 28.751 28.738 0.154 0.000 0.907 88 Q HN 0.370 nan 8.270 nan 0.000 0.439 89 T N -1.809 112.806 114.554 0.101 0.000 2.746 89 T HA -0.104 4.247 4.350 0.001 0.000 0.267 89 T C 1.974 176.659 174.700 -0.025 0.000 1.039 89 T CA 1.221 63.271 62.100 -0.084 0.000 1.142 89 T CB -0.615 67.866 68.868 -0.645 0.000 0.866 89 T HN 0.027 nan 8.240 nan 0.000 0.444 90 V N 2.010 121.889 119.914 -0.058 0.000 2.295 90 V HA -0.130 3.991 4.120 0.001 0.000 0.246 90 V C 2.891 179.046 176.094 0.101 0.000 1.049 90 V CA 2.301 64.605 62.300 0.006 0.000 1.024 90 V CB -0.882 30.921 31.823 -0.033 0.000 0.648 90 V HN 0.506 nan 8.190 nan 0.000 0.447 91 E N 0.368 120.670 120.200 0.169 0.000 2.077 91 E HA -0.187 4.163 4.350 0.001 0.000 0.193 91 E C 2.009 178.759 176.600 0.250 0.000 0.989 91 E CA 1.403 57.946 56.400 0.238 0.000 0.800 91 E CB -0.457 29.342 29.700 0.164 0.000 0.746 91 E HN 0.549 nan 8.360 nan 0.000 0.452 92 L N -0.416 120.955 121.223 0.247 0.000 2.079 92 L HA -0.135 4.206 4.340 0.001 0.000 0.210 92 L C 2.273 179.352 176.870 0.347 0.000 1.081 92 L CA 1.319 56.346 54.840 0.311 0.000 0.752 92 L CB -0.455 41.805 42.059 0.335 0.000 0.896 92 L HN 0.199 nan 8.230 nan 0.000 0.433 93 F N -0.310 119.745 119.950 0.175 0.000 2.102 93 F HA -0.166 4.362 4.527 0.001 0.000 0.298 93 F C 1.998 177.811 175.800 0.022 0.000 1.105 93 F CA 0.983 59.025 58.000 0.069 0.000 1.239 93 F CB -0.172 38.836 39.000 0.014 0.000 0.991 93 F HN 0.085 nan 8.300 nan 0.000 0.474 97 E N 1.070 121.053 120.200 -0.361 0.000 2.204 97 E HA -0.054 4.297 4.350 0.001 0.000 0.194 97 E C 1.823 178.340 176.600 -0.137 0.000 0.989 97 E CA 1.840 58.081 56.400 -0.265 0.000 0.824 97 E CB -0.340 29.256 29.700 -0.172 0.000 0.756 97 E HN 0.467 nan 8.360 nan 0.000 0.477 98 T N -1.463 113.045 114.554 -0.077 0.000 3.092 98 T HA 0.082 4.433 4.350 0.001 0.000 0.258 98 T C 0.368 175.018 174.700 -0.083 0.000 1.031 98 T CA -0.293 61.773 62.100 -0.057 0.000 0.925 98 T CB 0.118 68.983 68.868 -0.005 0.000 1.036 98 T HN 0.021 nan 8.240 nan 0.000 0.544 99 E N 2.470 122.603 120.200 -0.112 0.000 2.752 99 E HA -0.076 4.275 4.350 0.001 0.000 0.241 99 E C 0.736 177.233 176.600 -0.172 0.000 1.016 99 E CA 0.420 56.752 56.400 -0.114 0.000 0.952 99 E CB 0.052 29.644 29.700 -0.179 0.000 0.921 99 E HN 0.541 nan 8.360 nan 0.000 0.515 100 E N 3.305 123.381 120.200 -0.207 0.000 2.447 100 E HA -0.035 4.315 4.350 0.001 0.000 0.195 100 E C -0.192 176.033 176.600 -0.626 0.000 1.028 100 E CA 0.308 56.465 56.400 -0.405 0.000 0.876 100 E CB 0.151 29.562 29.700 -0.482 0.000 0.885 100 E HN 0.599 nan 8.360 nan 0.000 0.500 101 H N 0.194 119.225 119.070 -0.065 0.000 2.535 101 H HA 0.267 4.824 4.556 0.002 0.000 0.232 101 H C -0.499 174.773 175.328 -0.093 0.000 1.405 101 H CA -0.383 55.633 56.048 -0.053 0.000 1.224 101 H CB 0.383 30.130 29.762 -0.025 0.000 1.763 101 H HN 0.021 nan 8.280 nan 0.000 0.529 102 I N 1.578 122.069 120.570 -0.132 0.000 2.752 102 I HA -0.191 3.980 4.170 0.001 0.000 0.289 102 I C 0.036 176.016 176.117 -0.228 0.000 1.197 102 I CA 0.797 61.863 61.300 -0.390 0.000 1.432 102 I CB 0.279 37.914 38.000 -0.608 0.000 1.359 102 I HN 0.871 nan 8.210 nan 0.000 0.571 103 W N 3.796 125.146 121.300 0.083 0.000 3.520 103 W HA -0.265 4.396 4.660 0.001 0.000 0.305 103 W C 0.052 176.605 176.519 0.057 0.000 1.150 103 W CA -0.105 57.280 57.345 0.068 0.000 0.656 103 W CB -1.809 27.678 29.460 0.046 0.000 2.198 103 W HN 0.517 nan 8.180 nan 0.000 1.417 104 Q N 0.456 120.369 119.800 0.188 0.000 2.372 104 Q HA 0.344 4.685 4.340 0.001 0.000 0.259 104 Q C 0.883 176.930 176.000 0.079 0.000 0.993 104 Q CA -0.458 55.419 55.803 0.122 0.000 0.854 104 Q CB 2.122 30.916 28.738 0.094 0.000 1.231 104 Q HN 0.054 nan 8.270 nan 0.000 0.462 105 V N 1.497 121.451 119.914 0.067 0.000 2.295 105 V HA -0.183 3.938 4.120 0.001 0.000 0.246 105 V C 1.086 177.176 176.094 -0.007 0.000 1.049 105 V CA 2.120 64.440 62.300 0.032 0.000 1.024 105 V CB -0.378 31.464 31.823 0.030 0.000 0.648 105 V HN 0.851 nan 8.190 nan 0.000 0.447 106 S N 0.247 115.937 115.700 -0.017 0.000 2.489 106 S HA 0.774 5.245 4.470 0.001 0.000 0.291 106 S C -0.346 174.200 174.600 -0.089 0.000 1.151 106 S CA -0.580 57.592 58.200 -0.046 0.000 1.082 106 S CB 0.625 63.804 63.200 -0.035 0.000 1.019 106 S HN 0.439 nan 8.310 nan 0.000 0.492 107 I N 0.000 120.488 120.570 -0.136 0.000 2.984 107 I HA 0.000 4.171 4.170 0.001 0.000 0.288 107 I CA 0.000 61.136 61.300 -0.273 0.000 1.566 107 I CB 0.000 37.738 38.000 -0.437 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494