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 1ihn_1_B DATA FIRST_RESID 9 DATA SEQUENCE SHXFSDcRFG SVTYRGREYR SDIVVHVDGS VTPRRKEISR RKYGTSHVXA DATA SEQUENCE EEELEELLEE KPESIIIGSG VHGALETGFR SDATVLPTcE AIKRYNEERS DATA SEQUENCE AGRRVAAIIH VTC 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.594 174.600 -0.011 0.000 1.055 9 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 9 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 13 S N -0.219 115.629 115.700 0.247 0.000 2.819 13 S HA 0.485 4.956 4.470 0.002 0.000 0.249 13 S C -0.793 173.882 174.600 0.126 0.000 1.030 13 S CA -0.120 58.167 58.200 0.145 0.000 1.052 13 S CB 0.488 63.735 63.200 0.078 0.000 1.017 13 S HN 0.714 nan 8.310 nan 0.000 0.576 14 D N -0.423 120.071 120.400 0.157 0.000 2.721 14 D HA 0.385 5.026 4.640 0.002 0.000 0.221 14 D C -1.903 174.450 176.300 0.089 0.000 1.208 14 D CA -0.271 53.790 54.000 0.102 0.000 0.755 14 D CB 1.319 42.168 40.800 0.082 0.000 1.732 14 D HN 0.252 nan 8.370 nan 0.000 0.490 15 c N 4.408 123.029 118.600 0.034 0.000 2.686 15 c HA 0.997 5.568 4.570 0.002 0.000 0.318 15 c C -1.445 172.637 174.090 -0.013 0.000 1.160 15 c CA -0.206 56.114 56.329 -0.015 0.000 1.396 15 c CB 0.450 42.917 42.510 -0.073 0.000 1.924 15 c HN 0.827 nan 8.230 nan 0.000 0.471 16 R N 3.365 123.854 120.500 -0.019 0.000 2.741 16 R HA 0.436 4.778 4.340 0.002 0.000 0.276 16 R C -1.342 174.972 176.300 0.023 0.000 1.028 16 R CA -0.814 55.295 56.100 0.015 0.000 0.865 16 R CB 0.390 30.721 30.300 0.053 0.000 1.268 16 R HN 0.563 nan 8.270 nan 0.000 0.475 17 F N 1.906 121.828 119.950 -0.046 0.000 2.571 17 F HA 0.259 4.787 4.527 0.001 0.000 0.390 17 F C 1.387 177.183 175.800 -0.006 0.000 1.043 17 F CA 2.263 60.253 58.000 -0.017 0.000 1.164 17 F CB 0.426 39.483 39.000 0.094 0.000 1.049 17 F HN 0.925 nan 8.300 nan 0.000 0.552 18 G N 3.223 111.661 108.800 -0.603 0.000 2.179 18 G HA2 -0.206 3.756 3.960 0.002 0.000 0.260 18 G HA3 -0.206 3.756 3.960 0.002 0.000 0.260 18 G C 0.083 174.896 174.900 -0.145 0.000 0.977 18 G CA 0.204 45.071 45.100 -0.388 0.000 0.641 18 G HN 1.205 nan 8.290 nan 0.000 0.533 19 S N -1.398 114.244 115.700 -0.097 0.000 2.542 19 S HA 0.738 5.209 4.470 0.002 0.000 0.276 19 S C -0.673 173.937 174.600 0.016 0.000 1.148 19 S CA 0.396 58.590 58.200 -0.011 0.000 0.886 19 S CB 1.844 65.055 63.200 0.019 0.000 1.109 19 S HN 1.851 nan 8.310 nan 0.000 0.458 20 V N 1.164 121.133 119.914 0.092 0.000 2.971 20 V HA 0.872 4.994 4.120 0.002 0.000 0.309 20 V C -0.661 175.600 176.094 0.278 0.000 1.130 20 V CA -0.648 61.745 62.300 0.155 0.000 0.964 20 V CB 1.593 33.494 31.823 0.129 0.000 1.029 20 V HN 0.763 nan 8.190 nan 0.000 0.427 21 T N 3.787 118.523 114.554 0.302 0.000 2.786 21 T HA 0.616 4.967 4.350 0.002 0.000 0.283 21 T C -1.410 173.506 174.700 0.360 0.000 0.992 21 T CA -0.104 62.159 62.100 0.272 0.000 0.954 21 T CB 0.941 69.892 68.868 0.137 0.000 0.934 21 T HN 0.869 nan 8.240 nan 0.000 0.440 22 Y N 2.742 123.151 120.300 0.181 0.000 2.361 22 Y HA 0.442 4.992 4.550 0.001 0.000 0.337 22 Y C 0.704 176.590 175.900 -0.023 0.000 0.965 22 Y CA -1.163 56.882 58.100 -0.091 0.000 1.091 22 Y CB 0.920 39.177 38.460 -0.338 0.000 1.182 22 Y HN 0.721 nan 8.280 nan 0.000 0.450 23 R N 4.214 124.331 120.500 -0.639 0.000 3.516 23 R HA -0.241 4.101 4.340 0.002 0.000 0.271 23 R C 0.989 177.196 176.300 -0.156 0.000 1.098 23 R CA 1.116 56.957 56.100 -0.431 0.000 0.732 23 R CB -1.771 28.229 30.300 -0.500 0.000 1.152 23 R HN 1.431 nan 8.270 nan 0.000 0.455 24 G N -0.570 108.175 108.800 -0.092 0.000 2.205 24 G HA2 -0.361 3.600 3.960 0.002 0.000 0.261 24 G HA3 -0.361 3.600 3.960 0.002 0.000 0.261 24 G C 0.123 174.997 174.900 -0.044 0.000 0.980 24 G CA 0.555 45.627 45.100 -0.047 0.000 0.632 24 G HN 0.360 nan 8.290 nan 0.000 0.533 25 R N 0.770 121.245 120.500 -0.042 0.000 2.393 25 R HA 0.471 4.812 4.340 0.002 0.000 0.310 25 R C -0.179 175.975 176.300 -0.243 0.000 0.968 25 R CA -0.661 55.344 56.100 -0.159 0.000 0.867 25 R CB 1.649 31.822 30.300 -0.212 0.000 1.124 25 R HN 0.455 nan 8.270 nan 0.000 0.450 26 E N 2.716 122.744 120.200 -0.287 0.000 2.301 26 E HA 0.156 4.508 4.350 0.002 0.000 0.275 26 E C -1.265 175.071 176.600 -0.440 0.000 1.030 26 E CA -0.367 55.911 56.400 -0.203 0.000 0.852 26 E CB 0.719 30.363 29.700 -0.094 0.000 1.060 26 E HN 0.397 nan 8.360 nan 0.000 0.401 27 Y N 2.547 122.872 120.300 0.042 0.000 2.361 27 Y HA 0.329 4.879 4.550 0.001 0.000 0.337 27 Y C 0.614 176.514 175.900 -0.001 0.000 0.965 27 Y CA -0.940 57.175 58.100 0.024 0.000 1.091 27 Y CB 1.691 40.170 38.460 0.032 0.000 1.182 27 Y HN 0.470 nan 8.280 nan 0.000 0.450 28 R N 0.991 121.556 120.500 0.110 0.000 2.359 28 R HA 0.223 4.564 4.340 0.002 0.000 0.231 28 R C -0.374 175.940 176.300 0.024 0.000 0.913 28 R CA 0.001 56.126 56.100 0.042 0.000 1.075 28 R CB 0.043 30.357 30.300 0.022 0.000 1.087 28 R HN 0.648 nan 8.270 nan 0.000 0.515 29 S N -0.717 115.019 115.700 0.061 0.000 2.638 29 S HA 0.351 4.822 4.470 0.002 0.000 0.274 29 S C -1.063 173.546 174.600 0.015 0.000 1.157 29 S CA -1.098 57.117 58.200 0.025 0.000 0.826 29 S CB 1.860 65.086 63.200 0.043 0.000 1.139 29 S HN -0.138 nan 8.310 nan 0.000 0.474 30 D N 1.411 121.813 120.400 0.004 0.000 2.493 30 D HA 0.388 5.030 4.640 0.002 0.000 0.240 30 D C 0.180 176.452 176.300 -0.047 0.000 1.142 30 D CA 0.464 54.460 54.000 -0.007 0.000 0.872 30 D CB -0.006 40.821 40.800 0.044 0.000 1.173 30 D HN 0.662 nan 8.370 nan 0.000 0.467 31 I N -1.874 118.630 120.570 -0.110 0.000 2.892 31 I HA 0.610 4.782 4.170 0.002 0.000 0.306 31 I C -0.844 175.147 176.117 -0.210 0.000 1.078 31 I CA -1.284 59.899 61.300 -0.195 0.000 1.032 31 I CB 2.017 39.779 38.000 -0.395 0.000 1.229 31 I HN -0.095 nan 8.210 nan 0.000 0.435 32 V N 4.498 124.269 119.914 -0.239 0.000 2.384 32 V HA 0.360 4.481 4.120 0.002 0.000 0.287 32 V C -0.053 175.777 176.094 -0.440 0.000 1.020 32 V CA -0.609 61.503 62.300 -0.313 0.000 0.850 32 V CB 1.562 33.201 31.823 -0.306 0.000 0.987 32 V HN 0.534 nan 8.190 nan 0.000 0.436 33 V N 5.576 125.222 119.914 -0.446 0.000 2.328 33 V HA 0.381 4.502 4.120 0.002 0.000 0.278 33 V C 0.220 176.108 176.094 -0.343 0.000 1.021 33 V CA -0.699 61.325 62.300 -0.459 0.000 0.838 33 V CB 0.496 31.933 31.823 -0.644 0.000 0.999 33 V HN 0.795 nan 8.190 nan 0.000 0.447 34 H N 2.744 121.751 119.070 -0.105 0.000 2.607 34 H HA 0.215 4.773 4.556 0.002 0.000 0.367 34 H C 1.194 176.535 175.328 0.021 0.000 1.181 34 H CA -0.452 55.576 56.048 -0.033 0.000 1.402 34 H CB 1.858 31.598 29.762 -0.036 0.000 1.474 34 H HN 0.355 nan 8.280 nan 0.000 0.596 35 V N 1.187 121.195 119.914 0.157 0.000 2.380 35 V HA -0.303 3.819 4.120 0.002 0.000 0.251 35 V C 1.952 178.135 176.094 0.147 0.000 1.063 35 V CA 2.331 64.711 62.300 0.133 0.000 1.055 35 V CB -0.522 31.357 31.823 0.094 0.000 0.657 35 V HN 0.810 nan 8.190 nan 0.000 0.455 36 D N -0.086 120.389 120.400 0.124 0.000 2.371 36 D HA 0.090 4.731 4.640 0.002 0.000 0.221 36 D C 1.627 177.941 176.300 0.024 0.000 0.986 36 D CA 1.087 55.144 54.000 0.095 0.000 0.899 36 D CB 0.008 40.838 40.800 0.049 0.000 0.902 36 D HN 0.548 nan 8.370 nan 0.000 0.530 37 G N -0.038 108.773 108.800 0.018 0.000 2.194 37 G HA2 -0.273 3.688 3.960 0.002 0.000 0.236 37 G HA3 -0.273 3.688 3.960 0.002 0.000 0.236 37 G C 0.416 175.300 174.900 -0.027 0.000 0.987 37 G CA 0.403 45.406 45.100 -0.162 0.000 0.635 37 G HN 0.824 nan 8.290 nan 0.000 0.520 38 S N -0.702 115.006 115.700 0.013 0.000 2.632 38 S HA 0.776 5.247 4.470 0.002 0.000 0.267 38 S C -0.004 174.660 174.600 0.107 0.000 1.276 38 S CA -0.049 58.179 58.200 0.046 0.000 0.998 38 S CB 2.586 65.781 63.200 -0.008 0.000 0.953 38 S HN 1.137 nan 8.310 nan 0.000 0.547 39 V N 1.411 121.373 119.914 0.079 0.000 2.789 39 V HA 0.772 4.893 4.120 0.002 0.000 0.311 39 V C 0.068 176.191 176.094 0.048 0.000 1.073 39 V CA -0.501 61.795 62.300 -0.006 0.000 0.921 39 V CB 1.869 33.533 31.823 -0.266 0.000 1.009 39 V HN 1.248 nan 8.190 nan 0.000 0.426 40 T N 2.001 116.587 114.554 0.053 0.000 2.906 40 T HA 0.709 5.061 4.350 0.002 0.000 0.295 40 T C -3.175 171.521 174.700 -0.006 0.000 1.075 40 T CA -2.475 59.667 62.100 0.071 0.000 1.005 40 T CB 2.294 71.267 68.868 0.176 0.000 1.136 40 T HN 0.378 nan 8.240 nan 0.000 0.498 41 P HA 0.261 nan 4.420 nan 0.000 0.271 41 P C -0.231 177.062 177.300 -0.012 0.000 1.216 41 P CA -0.622 62.478 63.100 -0.001 0.000 0.776 41 P CB 0.448 32.164 31.700 0.027 0.000 0.881 42 R N 3.127 123.612 120.500 -0.025 0.000 2.623 42 R HA 0.062 4.403 4.340 0.002 0.000 0.271 42 R C -0.009 176.289 176.300 -0.004 0.000 1.043 42 R CA 0.024 56.109 56.100 -0.025 0.000 1.083 42 R CB 0.273 30.559 30.300 -0.023 0.000 0.974 42 R HN 0.417 nan 8.270 nan 0.000 0.436 43 R N 4.264 124.763 120.500 -0.003 0.000 3.657 43 R HA 0.055 4.397 4.340 0.002 0.000 0.220 43 R C 0.637 176.942 176.300 0.008 0.000 1.548 43 R CA -0.140 55.963 56.100 0.005 0.000 1.465 43 R CB 0.344 30.646 30.300 0.005 0.000 1.330 43 R HN 0.587 nan 8.270 nan 0.000 0.707 44 K N 0.736 121.143 120.400 0.012 0.000 2.281 44 K HA -0.215 4.106 4.320 0.002 0.000 0.203 44 K C 1.579 178.192 176.600 0.022 0.000 1.046 44 K CA 1.139 57.437 56.287 0.018 0.000 0.938 44 K CB 0.174 32.689 32.500 0.024 0.000 0.737 44 K HN 0.197 nan 8.250 nan 0.000 0.458 45 E N 1.451 121.660 120.200 0.016 0.000 2.150 45 E HA -0.102 4.249 4.350 0.002 0.000 0.193 45 E C 1.580 178.180 176.600 0.000 0.000 0.985 45 E CA 0.910 57.316 56.400 0.011 0.000 0.814 45 E CB -0.091 29.613 29.700 0.008 0.000 0.752 45 E HN 0.256 nan 8.360 nan 0.000 0.466 46 I N -0.167 120.402 120.570 -0.002 0.000 2.179 46 I HA -0.284 3.887 4.170 0.002 0.000 0.242 46 I C 2.164 178.263 176.117 -0.029 0.000 1.088 46 I CA 1.321 62.611 61.300 -0.017 0.000 1.357 46 I CB -0.254 37.741 38.000 -0.008 0.000 1.051 46 I HN 0.065 nan 8.210 nan 0.000 0.409 47 S N -0.045 115.664 115.700 0.014 0.000 2.395 47 S HA -0.124 4.347 4.470 0.002 0.000 0.225 47 S C 2.035 176.671 174.600 0.061 0.000 1.027 47 S CA 0.802 59.038 58.200 0.061 0.000 0.965 47 S CB -0.236 63.051 63.200 0.145 0.000 0.812 47 S HN 0.332 nan 8.310 nan 0.000 0.482 48 R N 1.226 121.756 120.500 0.050 0.000 2.152 48 R HA 0.042 4.383 4.340 0.002 0.000 0.232 48 R C 2.235 178.545 176.300 0.017 0.000 1.117 48 R CA 1.056 57.187 56.100 0.052 0.000 0.981 48 R CB 0.006 30.331 30.300 0.043 0.000 0.870 48 R HN 0.261 nan 8.270 nan 0.000 0.451 49 R N -0.379 120.108 120.500 -0.022 0.000 2.100 49 R HA -0.028 4.314 4.340 0.002 0.000 0.220 49 R C 2.124 178.365 176.300 -0.098 0.000 1.091 49 R CA 1.095 57.169 56.100 -0.044 0.000 0.986 49 R CB -0.030 30.244 30.300 -0.044 0.000 0.888 49 R HN 0.100 nan 8.270 nan 0.000 0.444 50 K N -0.419 119.860 120.400 -0.201 0.000 2.243 50 K HA -0.053 4.268 4.320 0.002 0.000 0.201 50 K C 0.542 176.847 176.600 -0.492 0.000 1.051 50 K CA 1.058 57.098 56.287 -0.412 0.000 0.970 50 K CB 0.395 32.503 32.500 -0.654 0.000 0.755 50 K HN 0.215 nan 8.250 nan 0.000 0.465 51 Y N -1.709 118.598 120.300 0.012 0.000 2.563 51 Y HA 0.234 4.785 4.550 0.002 0.000 0.250 51 Y C 0.997 176.903 175.900 0.009 0.000 1.126 51 Y CA -0.155 57.951 58.100 0.009 0.000 1.231 51 Y CB 1.802 40.267 38.460 0.009 0.000 1.288 51 Y HN 0.192 nan 8.280 nan 0.000 0.537 52 G N 1.225 110.095 108.800 0.117 0.000 2.148 52 G HA2 -0.260 3.702 3.960 0.002 0.000 0.254 52 G HA3 -0.260 3.702 3.960 0.002 0.000 0.254 52 G C 0.145 175.096 174.900 0.085 0.000 0.981 52 G CA 0.767 45.914 45.100 0.079 0.000 0.670 52 G HN 0.427 nan 8.290 nan 0.000 0.528 53 T N -1.817 112.810 114.554 0.120 0.000 2.893 53 T HA 0.553 4.905 4.350 0.002 0.000 0.337 53 T C 1.069 175.851 174.700 0.136 0.000 1.587 53 T CA 0.901 63.068 62.100 0.112 0.000 1.066 53 T CB 0.766 69.692 68.868 0.096 0.000 1.414 53 T HN 1.086 nan 8.240 nan 0.000 0.488 54 S N 1.517 117.287 115.700 0.116 0.000 2.558 54 S HA 0.058 4.529 4.470 0.002 0.000 0.217 54 S C 1.305 175.910 174.600 0.008 0.000 0.975 54 S CA 0.505 58.748 58.200 0.070 0.000 0.912 54 S CB -0.470 62.755 63.200 0.041 0.000 0.776 54 S HN 0.797 nan 8.310 nan 0.000 0.526 55 H N 0.686 119.723 119.070 -0.054 0.000 2.567 55 H HA 0.349 4.906 4.556 0.002 0.000 0.276 55 H C 0.351 175.607 175.328 -0.120 0.000 1.016 55 H CA 0.541 56.525 56.048 -0.107 0.000 1.186 55 H CB 0.026 29.757 29.762 -0.052 0.000 1.351 55 H HN 0.256 nan 8.280 nan 0.000 0.605 59 E N 0.604 121.021 120.200 0.360 0.000 2.160 59 E HA -0.193 4.158 4.350 0.002 0.000 0.195 59 E C 1.125 177.702 176.600 -0.039 0.000 0.991 59 E CA 2.569 59.029 56.400 0.100 0.000 0.810 59 E CB -0.049 29.718 29.700 0.111 0.000 0.742 59 E HN 0.677 nan 8.360 nan 0.000 0.466 60 E N 0.565 120.775 120.200 0.015 0.000 2.209 60 E HA -0.163 4.188 4.350 0.002 0.000 0.196 60 E C 1.787 178.371 176.600 -0.026 0.000 0.993 60 E CA 1.215 57.604 56.400 -0.018 0.000 0.819 60 E CB -0.113 29.578 29.700 -0.015 0.000 0.745 60 E HN 0.461 nan 8.360 nan 0.000 0.477 61 E N 0.011 120.207 120.200 -0.007 0.000 2.204 61 E HA -0.119 4.232 4.350 0.002 0.000 0.194 61 E C 1.680 178.244 176.600 -0.059 0.000 0.989 61 E CA 0.627 57.019 56.400 -0.014 0.000 0.824 61 E CB -0.019 29.696 29.700 0.025 0.000 0.756 61 E HN 0.340 nan 8.360 nan 0.000 0.477 62 L N 0.540 121.691 121.223 -0.119 0.000 2.418 62 L HA -0.046 4.296 4.340 0.002 0.000 0.218 62 L C 2.072 178.876 176.870 -0.111 0.000 1.125 62 L CA 0.379 55.124 54.840 -0.159 0.000 0.835 62 L CB -0.243 41.633 42.059 -0.306 0.000 0.953 62 L HN 0.072 nan 8.230 nan 0.000 0.454 63 E N 1.043 121.191 120.200 -0.086 0.000 2.086 63 E HA -0.303 4.048 4.350 0.002 0.000 0.200 63 E C 1.948 178.529 176.600 -0.031 0.000 1.012 63 E CA 1.972 58.338 56.400 -0.056 0.000 0.812 63 E CB -0.100 29.576 29.700 -0.040 0.000 0.743 63 E HN 0.645 nan 8.360 nan 0.000 0.453 64 E N 0.757 120.948 120.200 -0.015 0.000 2.265 64 E HA -0.178 4.173 4.350 0.002 0.000 0.196 64 E C 2.017 178.637 176.600 0.034 0.000 0.996 64 E CA 0.823 57.236 56.400 0.021 0.000 0.832 64 E CB -0.165 29.568 29.700 0.055 0.000 0.756 64 E HN 0.286 nan 8.360 nan 0.000 0.491 65 L N 0.384 121.600 121.223 -0.011 0.000 2.168 65 L HA 0.010 4.352 4.340 0.002 0.000 0.203 65 L C 2.572 179.433 176.870 -0.015 0.000 1.078 65 L CA 0.334 55.164 54.840 -0.016 0.000 0.780 65 L CB -0.266 41.752 42.059 -0.067 0.000 0.939 65 L HN 0.157 nan 8.230 nan 0.000 0.451 66 L N -0.026 121.175 121.223 -0.037 0.000 2.079 66 L HA -0.230 4.111 4.340 0.002 0.000 0.210 66 L C 2.387 179.248 176.870 -0.016 0.000 1.081 66 L CA 1.386 56.205 54.840 -0.036 0.000 0.752 66 L CB -0.539 41.487 42.059 -0.054 0.000 0.896 66 L HN 0.302 nan 8.230 nan 0.000 0.433 67 E N 0.078 120.273 120.200 -0.008 0.000 2.204 67 E HA -0.230 4.121 4.350 0.002 0.000 0.195 67 E C 1.760 178.365 176.600 0.009 0.000 0.990 67 E CA 0.994 57.394 56.400 0.000 0.000 0.821 67 E CB -0.027 29.675 29.700 0.004 0.000 0.750 67 E HN 0.530 nan 8.360 nan 0.000 0.477 68 E N 0.542 120.754 120.200 0.020 0.000 2.502 68 E HA -0.018 4.333 4.350 0.002 0.000 0.194 68 E C -0.414 176.197 176.600 0.019 0.000 1.062 68 E CA -0.003 56.414 56.400 0.029 0.000 0.867 68 E CB 0.062 29.796 29.700 0.057 0.000 0.888 68 E HN 0.064 nan 8.360 nan 0.000 0.510 69 K N 1.066 121.471 120.400 0.008 0.000 3.419 69 K HA -0.141 4.180 4.320 0.002 0.000 0.272 69 K C -2.516 174.088 176.600 0.005 0.000 0.973 69 K CA 0.150 56.438 56.287 0.003 0.000 0.749 69 K CB -1.222 31.280 32.500 0.003 0.000 1.403 69 K HN 0.273 nan 8.250 nan 0.000 0.456 70 P HA 0.000 nan 4.420 nan 0.000 0.275 70 P C 0.384 177.684 177.300 -0.000 0.000 1.228 70 P CA 0.012 63.116 63.100 0.007 0.000 0.786 70 P CB 1.128 32.833 31.700 0.009 0.000 0.927 71 E N 0.756 120.956 120.200 -0.001 0.000 2.106 71 E HA -0.063 4.288 4.350 0.002 0.000 0.192 71 E C 0.218 176.815 176.600 -0.006 0.000 0.984 71 E CA 0.771 57.167 56.400 -0.005 0.000 0.806 71 E CB 0.218 29.912 29.700 -0.010 0.000 0.750 71 E HN 0.430 nan 8.360 nan 0.000 0.458 72 S N -0.743 114.954 115.700 -0.005 0.000 2.536 72 S HA 0.479 4.951 4.470 0.002 0.000 0.271 72 S C -1.261 173.346 174.600 0.012 0.000 1.134 72 S CA -0.830 57.370 58.200 0.000 0.000 0.897 72 S CB 0.993 64.191 63.200 -0.004 0.000 1.094 72 S HN 0.137 nan 8.310 nan 0.000 0.473 73 I N 4.526 125.105 120.570 0.015 0.000 2.389 73 I HA 0.487 4.658 4.170 0.002 0.000 0.288 73 I C -0.804 175.339 176.117 0.043 0.000 0.999 73 I CA -0.650 60.663 61.300 0.021 0.000 1.129 73 I CB 1.669 39.660 38.000 -0.015 0.000 1.288 73 I HN 0.556 nan 8.210 nan 0.000 0.444 74 I N 6.757 127.371 120.570 0.074 0.000 2.354 74 I HA 0.369 4.540 4.170 0.002 0.000 0.292 74 I C -0.462 175.684 176.117 0.048 0.000 0.989 74 I CA -0.656 60.691 61.300 0.078 0.000 1.188 74 I CB 1.593 39.673 38.000 0.133 0.000 1.342 74 I HN 0.289 nan 8.210 nan 0.000 0.457 75 I N 5.415 126.010 120.570 0.041 0.000 2.330 75 I HA 0.287 4.459 4.170 0.002 0.000 0.289 75 I C 0.726 176.842 176.117 -0.003 0.000 1.001 75 I CA -0.298 61.019 61.300 0.028 0.000 1.193 75 I CB 1.259 39.306 38.000 0.078 0.000 1.345 75 I HN 0.599 nan 8.210 nan 0.000 0.461 76 G N 3.794 112.571 108.800 -0.037 0.000 2.391 76 G HA2 0.257 4.218 3.960 0.002 0.000 0.305 76 G HA3 0.257 4.218 3.960 0.002 0.000 0.305 76 G C 0.861 175.753 174.900 -0.014 0.000 1.072 76 G CA -0.334 44.727 45.100 -0.064 0.000 1.016 76 G HN 0.743 nan 8.290 nan 0.000 0.418 77 S N 1.666 117.364 115.700 -0.005 0.000 2.603 77 S HA 0.416 4.887 4.470 0.002 0.000 0.229 77 S C 1.254 175.915 174.600 0.102 0.000 0.972 77 S CA 0.315 58.530 58.200 0.024 0.000 0.935 77 S CB -0.388 62.811 63.200 -0.003 0.000 0.769 77 S HN 2.047 nan 8.310 nan 0.000 0.536 78 G N -0.319 108.503 108.800 0.037 0.000 2.479 78 G HA2 0.055 4.016 3.960 0.002 0.000 0.686 78 G HA3 0.055 4.016 3.960 0.002 0.000 0.686 78 G C -1.011 173.843 174.900 -0.078 0.000 1.295 78 G CA -0.618 44.448 45.100 -0.057 0.000 0.922 78 G HN 0.640 nan 8.290 nan 0.000 0.582 79 V N 2.146 121.987 119.914 -0.121 0.000 2.509 79 V HA 0.584 4.705 4.120 0.002 0.000 0.284 79 V C 1.121 177.235 176.094 0.033 0.000 1.047 79 V CA 0.331 62.557 62.300 -0.123 0.000 0.952 79 V CB 1.201 32.937 31.823 -0.144 0.000 0.988 79 V HN 1.203 nan 8.190 nan 0.000 0.469 80 H N 1.022 120.152 119.070 0.100 0.000 2.820 80 H HA -0.155 4.403 4.556 0.003 0.000 0.295 80 H C 1.205 176.586 175.328 0.088 0.000 1.187 80 H CA 0.684 56.786 56.048 0.089 0.000 1.144 80 H CB -1.415 28.414 29.762 0.111 0.000 1.354 80 H HN 1.082 nan 8.280 nan 0.000 0.395 81 G N -0.022 108.848 108.800 0.117 0.000 2.732 81 G HA2 0.125 4.086 3.960 0.002 0.000 0.251 81 G HA3 0.125 4.086 3.960 0.002 0.000 0.251 81 G C 0.740 175.710 174.900 0.116 0.000 0.628 81 G CA 0.659 45.813 45.100 0.089 0.000 1.066 81 G HN 1.112 nan 8.290 nan 0.000 0.296 82 A N 1.960 124.853 122.820 0.122 0.000 2.449 82 A HA 0.407 4.728 4.320 0.002 0.000 0.238 82 A C -0.069 177.569 177.584 0.090 0.000 1.009 82 A CA -0.150 51.964 52.037 0.129 0.000 1.136 82 A CB -0.014 19.117 19.000 0.219 0.000 1.152 82 A HN 1.191 nan 8.150 nan 0.000 0.469 83 L N 1.216 122.441 121.223 0.003 0.000 2.289 83 L HA 0.747 5.088 4.340 0.002 0.000 0.285 83 L C 0.249 177.052 176.870 -0.111 0.000 1.049 83 L CA 0.497 55.261 54.840 -0.126 0.000 0.804 83 L CB 1.127 43.056 42.059 -0.215 0.000 1.195 83 L HN 0.377 nan 8.230 nan 0.000 0.428 84 E N 1.908 122.031 120.200 -0.128 0.000 2.249 84 E HA 0.560 4.911 4.350 0.002 0.000 0.280 84 E C -0.263 176.186 176.600 -0.251 0.000 1.016 84 E CA -0.167 56.131 56.400 -0.169 0.000 0.830 84 E CB 0.673 30.277 29.700 -0.159 0.000 1.081 84 E HN 0.702 nan 8.360 nan 0.000 0.395 85 T N -0.744 113.600 114.554 -0.351 0.000 2.771 85 T HA 0.598 4.949 4.350 0.002 0.000 0.281 85 T C 0.615 174.889 174.700 -0.710 0.000 0.982 85 T CA -0.138 61.587 62.100 -0.624 0.000 0.978 85 T CB 1.481 69.818 68.868 -0.886 0.000 0.930 85 T HN 0.750 nan 8.240 nan 0.000 0.447 86 G N 3.779 112.233 108.800 -0.576 0.000 3.860 86 G HA2 0.553 4.514 3.960 0.002 0.000 0.269 86 G HA3 0.553 4.514 3.960 0.002 0.000 0.269 86 G C -0.531 174.336 174.900 -0.056 0.000 1.112 86 G CA -0.821 44.099 45.100 -0.300 0.000 1.674 86 G HN 0.839 nan 8.290 nan 0.000 0.628 87 F N -3.065 116.890 119.950 0.008 0.000 3.031 87 F HA 0.722 5.250 4.527 0.001 0.000 0.326 87 F C 0.090 175.893 175.800 0.005 0.000 1.143 87 F CA -0.971 57.041 58.000 0.020 0.000 0.871 87 F CB 0.667 39.683 39.000 0.028 0.000 1.377 87 F HN 0.092 nan 8.300 nan 0.000 0.462 88 R N -0.300 120.422 120.500 0.370 0.000 2.531 88 R HA 0.559 4.900 4.340 0.002 0.000 0.316 88 R C 0.021 176.453 176.300 0.220 0.000 0.955 88 R CA 0.437 56.673 56.100 0.227 0.000 1.120 88 R CB -0.767 29.600 30.300 0.112 0.000 1.361 88 R HN 0.659 nan 8.270 nan 0.000 0.534 89 S N 2.518 118.354 115.700 0.226 0.000 2.525 89 S HA 0.120 4.591 4.470 0.002 0.000 0.285 89 S C -0.614 174.017 174.600 0.051 0.000 1.283 89 S CA -0.452 57.773 58.200 0.041 0.000 1.072 89 S CB 0.423 63.540 63.200 -0.139 0.000 0.867 89 S HN 0.568 nan 8.310 nan 0.000 0.492 90 D N 2.410 122.831 120.400 0.034 0.000 2.730 90 D HA 0.236 4.877 4.640 0.002 0.000 0.225 90 D C 0.135 176.452 176.300 0.029 0.000 1.107 90 D CA 0.997 55.020 54.000 0.038 0.000 0.837 90 D CB 0.230 41.039 40.800 0.016 0.000 1.171 90 D HN 0.693 nan 8.370 nan 0.000 0.498 91 A N 2.138 124.999 122.820 0.067 0.000 2.585 91 A HA 0.356 4.677 4.320 0.002 0.000 0.299 91 A C -0.526 177.107 177.584 0.081 0.000 1.047 91 A CA -0.841 51.237 52.037 0.069 0.000 0.723 91 A CB 1.112 20.171 19.000 0.098 0.000 1.275 91 A HN 0.263 nan 8.150 nan 0.000 0.408 92 T N 2.184 116.773 114.554 0.060 0.000 2.747 92 T HA 0.470 4.821 4.350 0.002 0.000 0.301 92 T C -0.038 174.693 174.700 0.051 0.000 0.952 92 T CA -0.098 62.032 62.100 0.050 0.000 0.983 92 T CB 0.203 69.094 68.868 0.039 0.000 0.930 92 T HN 0.689 nan 8.240 nan 0.000 0.494 93 V N 6.369 126.311 119.914 0.047 0.000 2.383 93 V HA 0.558 4.679 4.120 0.002 0.000 0.275 93 V C 0.023 176.123 176.094 0.011 0.000 1.036 93 V CA -0.558 61.761 62.300 0.031 0.000 0.889 93 V CB 0.637 32.471 31.823 0.019 0.000 0.985 93 V HN 0.723 nan 8.190 nan 0.000 0.459 94 L N 5.401 126.625 121.223 0.001 0.000 2.469 94 L HA 0.525 4.866 4.340 0.002 0.000 0.256 94 L C -2.799 174.058 176.870 -0.022 0.000 1.006 94 L CA -2.068 52.767 54.840 -0.008 0.000 0.832 94 L CB 3.094 45.149 42.059 -0.007 0.000 1.421 94 L HN 0.342 nan 8.230 nan 0.000 0.410 95 P HA 0.036 nan 4.420 nan 0.000 0.264 95 P C 0.476 177.737 177.300 -0.064 0.000 1.193 95 P CA 0.206 63.287 63.100 -0.033 0.000 0.763 95 P CB 0.686 32.370 31.700 -0.027 0.000 0.810 96 T N 1.712 116.215 114.554 -0.086 0.000 2.624 96 T HA -0.274 4.077 4.350 0.002 0.000 0.266 96 T C 1.461 176.059 174.700 -0.169 0.000 1.050 96 T CA 1.865 63.880 62.100 -0.142 0.000 1.163 96 T CB -1.066 67.703 68.868 -0.165 0.000 0.861 96 T HN 0.491 nan 8.240 nan 0.000 0.443 97 c N 1.096 119.614 118.600 -0.136 0.000 2.449 97 c HA 0.041 4.612 4.570 0.002 0.000 0.283 97 c C 2.577 176.615 174.090 -0.086 0.000 1.453 97 c CA 0.141 56.398 56.329 -0.120 0.000 1.779 97 c CB -1.181 41.273 42.510 -0.093 0.000 1.779 97 c HN 0.617 nan 8.230 nan 0.000 0.546 98 E N 0.758 120.915 120.200 -0.071 0.000 2.216 98 E HA 0.030 4.381 4.350 0.002 0.000 0.192 98 E C 2.379 178.956 176.600 -0.039 0.000 0.973 98 E CA 0.780 57.157 56.400 -0.039 0.000 0.851 98 E CB -0.137 29.548 29.700 -0.025 0.000 0.804 98 E HN 0.601 nan 8.360 nan 0.000 0.477 99 A N 1.969 124.746 122.820 -0.072 0.000 1.902 99 A HA -0.180 4.141 4.320 0.002 0.000 0.217 99 A C 2.308 179.843 177.584 -0.080 0.000 1.181 99 A CA 1.405 53.401 52.037 -0.067 0.000 0.623 99 A CB -0.872 18.066 19.000 -0.103 0.000 0.818 99 A HN 0.393 nan 8.150 nan 0.000 0.443 100 I N -3.124 117.304 120.570 -0.236 0.000 2.394 100 I HA -0.170 4.001 4.170 0.002 0.000 0.251 100 I C 2.017 178.183 176.117 0.082 0.000 1.136 100 I CA 1.855 62.958 61.300 -0.328 0.000 1.425 100 I CB -0.309 37.302 38.000 -0.648 0.000 1.079 100 I HN 0.093 nan 8.210 nan 0.000 0.425 101 K N 0.984 121.412 120.400 0.047 0.000 2.062 101 K HA -0.148 4.174 4.320 0.002 0.000 0.205 101 K C 2.359 179.031 176.600 0.121 0.000 1.051 101 K CA 1.350 57.694 56.287 0.095 0.000 0.941 101 K CB -0.177 32.352 32.500 0.048 0.000 0.719 101 K HN 0.180 nan 8.250 nan 0.000 0.440 102 R N 0.703 121.260 120.500 0.096 0.000 2.081 102 R HA -0.180 4.161 4.340 0.002 0.000 0.235 102 R C 2.066 178.447 176.300 0.136 0.000 1.131 102 R CA 1.480 57.633 56.100 0.089 0.000 0.960 102 R CB -0.866 29.472 30.300 0.064 0.000 0.856 102 R HN 0.283 nan 8.270 nan 0.000 0.436 103 Y N 0.900 121.258 120.300 0.097 0.000 2.114 103 Y HA -0.221 4.331 4.550 0.004 0.000 0.284 103 Y C 1.668 177.685 175.900 0.195 0.000 1.143 103 Y CA 2.174 60.379 58.100 0.175 0.000 1.135 103 Y CB -0.314 38.339 38.460 0.322 0.000 0.980 103 Y HN 0.174 nan 8.280 nan 0.000 0.499 104 N N 0.674 119.665 118.700 0.486 0.000 2.149 104 N HA -0.213 4.528 4.740 0.002 0.000 0.188 104 N C 1.817 177.392 175.510 0.109 0.000 1.019 104 N CA 1.625 54.871 53.050 0.325 0.000 0.857 104 N CB -0.513 38.163 38.487 0.316 0.000 0.997 104 N HN 0.611 nan 8.380 nan 0.000 0.426 105 E N 1.108 121.361 120.200 0.089 0.000 2.023 105 E HA -0.169 4.182 4.350 0.002 0.000 0.196 105 E C 1.474 178.067 176.600 -0.012 0.000 1.003 105 E CA 1.153 57.575 56.400 0.037 0.000 0.809 105 E CB 0.066 29.790 29.700 0.039 0.000 0.755 105 E HN 0.398 nan 8.360 nan 0.000 0.449 106 E N -0.186 119.987 120.200 -0.045 0.000 2.153 106 E HA -0.219 4.132 4.350 0.002 0.000 0.194 106 E C 2.230 178.751 176.600 -0.132 0.000 0.988 106 E CA 0.736 57.085 56.400 -0.085 0.000 0.811 106 E CB -0.053 29.587 29.700 -0.101 0.000 0.746 106 E HN 0.014 nan 8.360 nan 0.000 0.466 107 R N 0.877 121.252 120.500 -0.208 0.000 2.092 107 R HA -0.025 4.316 4.340 0.002 0.000 0.231 107 R C 2.222 178.474 176.300 -0.079 0.000 1.119 107 R CA 1.416 57.400 56.100 -0.194 0.000 0.970 107 R CB -0.383 29.769 30.300 -0.246 0.000 0.864 107 R HN -0.073 nan 8.270 nan 0.000 0.440 108 S N -0.016 115.659 115.700 -0.041 0.000 2.382 108 S HA -0.083 4.388 4.470 0.002 0.000 0.228 108 S C 1.655 176.239 174.600 -0.027 0.000 1.027 108 S CA 1.131 59.319 58.200 -0.020 0.000 0.991 108 S CB -0.233 62.968 63.200 0.002 0.000 0.823 108 S HN 0.537 nan 8.310 nan 0.000 0.469 109 A N 0.258 123.059 122.820 -0.032 0.000 2.252 109 A HA 0.459 4.780 4.320 0.002 0.000 0.207 109 A C 1.662 179.227 177.584 -0.032 0.000 1.194 109 A CA 0.836 52.856 52.037 -0.027 0.000 0.809 109 A CB -0.940 18.045 19.000 -0.025 0.000 0.814 109 A HN 0.850 nan 8.150 nan 0.000 0.482 110 G N -0.571 108.205 108.800 -0.041 0.000 2.162 110 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 110 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 110 G C 0.326 175.204 174.900 -0.037 0.000 0.976 110 G CA 0.323 45.400 45.100 -0.038 0.000 0.655 110 G HN 0.709 nan 8.290 nan 0.000 0.533 111 R N -0.124 120.347 120.500 -0.049 0.000 2.594 111 R HA 0.451 4.793 4.340 0.002 0.000 0.272 111 R C 0.509 176.779 176.300 -0.050 0.000 1.074 111 R CA -0.339 55.734 56.100 -0.046 0.000 1.105 111 R CB 0.580 30.848 30.300 -0.054 0.000 1.008 111 R HN 0.188 nan 8.270 nan 0.000 0.472 112 R N 1.748 122.231 120.500 -0.027 0.000 2.419 112 R HA 0.147 4.489 4.340 0.002 0.000 0.305 112 R C -0.558 175.733 176.300 -0.015 0.000 1.242 112 R CA -0.197 55.898 56.100 -0.009 0.000 1.105 112 R CB 0.822 31.128 30.300 0.009 0.000 1.116 112 R HN 0.277 nan 8.270 nan 0.000 0.523 113 V N 1.702 121.590 119.914 -0.042 0.000 2.769 113 V HA 0.864 4.986 4.120 0.002 0.000 0.312 113 V C -0.741 175.400 176.094 0.078 0.000 1.058 113 V CA -0.494 61.787 62.300 -0.032 0.000 0.952 113 V CB 1.879 33.608 31.823 -0.157 0.000 1.019 113 V HN 0.762 nan 8.190 nan 0.000 0.445 114 A N 4.243 127.129 122.820 0.110 0.000 2.479 114 A HA 1.073 5.394 4.320 0.002 0.000 0.296 114 A C -0.546 177.113 177.584 0.124 0.000 1.121 114 A CA -0.162 51.945 52.037 0.116 0.000 0.743 114 A CB 1.952 20.962 19.000 0.017 0.000 1.323 114 A HN 2.169 nan 8.150 nan 0.000 0.415 115 A N 0.057 122.895 122.820 0.030 0.000 2.609 115 A HA 0.786 5.107 4.320 0.002 0.000 0.291 115 A C -1.492 176.029 177.584 -0.107 0.000 1.096 115 A CA -0.369 51.670 52.037 0.003 0.000 0.684 115 A CB 0.934 19.981 19.000 0.077 0.000 1.282 115 A HN 0.854 nan 8.150 nan 0.000 0.412 116 I N 1.936 122.459 120.570 -0.079 0.000 2.468 116 I HA 0.338 4.509 4.170 0.002 0.000 0.285 116 I C -1.173 174.897 176.117 -0.078 0.000 1.039 116 I CA -0.445 60.799 61.300 -0.095 0.000 1.074 116 I CB 1.602 39.566 38.000 -0.060 0.000 1.228 116 I HN 0.373 nan 8.210 nan 0.000 0.436 117 I N 5.410 125.918 120.570 -0.102 0.000 2.362 117 I HA 0.246 4.417 4.170 0.002 0.000 0.289 117 I C 0.087 176.180 176.117 -0.039 0.000 0.994 117 I CA -0.331 60.906 61.300 -0.104 0.000 1.158 117 I CB 1.252 39.147 38.000 -0.174 0.000 1.315 117 I HN 0.594 nan 8.210 nan 0.000 0.451 118 H N 6.406 125.393 119.070 -0.138 0.000 2.594 118 H HA 0.278 4.834 4.556 0.002 0.000 0.304 118 H C 0.638 175.869 175.328 -0.161 0.000 1.068 118 H CA -0.438 55.526 56.048 -0.140 0.000 1.308 118 H CB 1.993 31.668 29.762 -0.145 0.000 1.409 118 H HN 0.520 nan 8.280 nan 0.000 0.460 119 V N 1.920 121.618 119.914 -0.359 0.000 3.306 119 V HA 0.021 4.142 4.120 0.002 0.000 0.264 119 V C 0.996 176.682 176.094 -0.680 0.000 1.149 119 V CA 1.012 63.062 62.300 -0.417 0.000 1.143 119 V CB -0.468 31.197 31.823 -0.264 0.000 0.767 119 V HN 0.735 nan 8.190 nan 0.000 0.476 120 T N -0.944 113.025 114.554 -0.975 0.000 2.708 120 T HA 0.511 4.863 4.350 0.002 0.000 0.256 120 T C 0.604 175.003 174.700 -0.502 0.000 0.946 120 T CA 0.083 61.623 62.100 -0.933 0.000 1.039 120 T CB 0.948 69.441 68.868 -0.626 0.000 1.557 120 T HN 0.744 nan 8.240 nan 0.000 0.576 121 C N 0.000 119.352 119.300 0.087 0.000 2.653 121 C HA 0.000 4.461 4.460 0.002 0.000 0.325 121 C CA 0.000 59.214 59.018 0.327 0.000 1.963 121 C CB 0.000 28.003 27.740 0.439 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568