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 2i2p_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 K N -0.569 119.842 120.400 0.018 0.000 6.088 2 K HA -0.216 4.104 4.320 -0.000 0.000 0.624 2 K C 0.513 177.122 176.600 0.015 0.000 1.685 2 K CA 1.001 57.297 56.287 0.015 0.000 1.516 2 K CB -0.338 32.170 32.500 0.014 0.000 1.815 2 K HN 0.656 nan 8.250 nan 0.000 0.319 3 Q N 1.822 121.630 119.800 0.014 0.000 2.118 3 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 3 Q C 1.812 177.820 176.000 0.013 0.000 0.998 3 Q CA 2.931 58.742 55.803 0.013 0.000 0.872 3 Q CB -0.089 28.655 28.738 0.011 0.000 0.925 3 Q HN 0.812 nan 8.270 nan 0.000 0.414 4 S N -0.749 114.958 115.700 0.011 0.000 2.387 4 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 4 S C 1.752 176.360 174.600 0.013 0.000 1.035 4 S CA 1.376 59.583 58.200 0.011 0.000 1.014 4 S CB -0.189 63.017 63.200 0.010 0.000 0.836 4 S HN 0.251 nan 8.310 nan 0.000 0.466 5 M N 1.561 121.170 119.600 0.014 0.000 2.216 5 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 5 M C 2.032 178.342 176.300 0.017 0.000 1.080 5 M CA 1.214 56.523 55.300 0.016 0.000 1.153 5 M CB -0.873 31.738 32.600 0.017 0.000 1.356 5 M HN 0.288 nan 8.290 nan 0.000 0.432 6 K N 0.346 120.757 120.400 0.018 0.000 2.034 6 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 6 K C 2.012 178.622 176.600 0.017 0.000 1.051 6 K CA 1.962 58.260 56.287 0.019 0.000 0.931 6 K CB -0.484 32.028 32.500 0.021 0.000 0.715 6 K HN 0.307 nan 8.250 nan 0.000 0.446 7 A N 1.526 124.355 122.820 0.015 0.000 1.877 7 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 7 A C 2.152 179.745 177.584 0.014 0.000 1.186 7 A CA 1.559 53.604 52.037 0.014 0.000 0.620 7 A CB -0.558 18.450 19.000 0.012 0.000 0.822 7 A HN 0.244 nan 8.150 nan 0.000 0.443 8 R N -0.376 120.133 120.500 0.015 0.000 2.139 8 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 8 R C 2.170 178.481 176.300 0.019 0.000 1.145 8 R CA 1.982 58.092 56.100 0.016 0.000 0.976 8 R CB -0.172 30.138 30.300 0.016 0.000 0.866 8 R HN 0.796 nan 8.270 nan 0.000 0.449 9 E N -0.547 119.663 120.200 0.017 0.000 2.076 9 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 9 E C 1.747 178.358 176.600 0.018 0.000 0.979 9 E CA 1.017 57.427 56.400 0.017 0.000 0.807 9 E CB 0.067 29.774 29.700 0.012 0.000 0.761 9 E HN 0.108 nan 8.360 nan 0.000 0.454 10 V N 2.172 122.096 119.914 0.017 0.000 2.370 10 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 10 V C 2.233 178.338 176.094 0.018 0.000 1.068 10 V CA 2.167 64.477 62.300 0.016 0.000 1.061 10 V CB -0.706 31.125 31.823 0.014 0.000 0.656 10 V HN 0.308 nan 8.190 nan 0.000 0.455 11 K N 0.256 120.667 120.400 0.019 0.000 2.026 11 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 11 K C 2.009 178.630 176.600 0.035 0.000 1.048 11 K CA 1.016 57.315 56.287 0.021 0.000 0.929 11 K CB -0.673 31.840 32.500 0.021 0.000 0.713 11 K HN 0.344 nan 8.250 nan 0.000 0.439 12 R N 1.343 121.869 120.500 0.043 0.000 2.355 12 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 12 R C 2.087 178.432 176.300 0.075 0.000 1.107 12 R CA 0.565 56.704 56.100 0.065 0.000 1.021 12 R CB -0.594 29.737 30.300 0.050 0.000 0.852 12 R HN 0.126 nan 8.270 nan 0.000 0.475 13 V N -0.517 119.428 119.914 0.052 0.000 2.521 13 V HA 0.069 4.189 4.120 -0.000 0.000 0.239 13 V C 2.430 178.556 176.094 0.054 0.000 1.053 13 V CA 1.162 63.493 62.300 0.052 0.000 1.073 13 V CB -0.879 30.961 31.823 0.029 0.000 0.746 13 V HN 0.182 nan 8.190 nan 0.000 0.476 14 A N 1.782 124.619 122.820 0.028 0.000 1.940 14 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 14 A C 2.149 179.725 177.584 -0.012 0.000 1.176 14 A CA 2.375 54.414 52.037 0.004 0.000 0.631 14 A CB -0.759 18.232 19.000 -0.014 0.000 0.814 14 A HN 0.636 nan 8.150 nan 0.000 0.446 15 L N -1.358 119.866 121.223 0.002 0.000 2.081 15 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 15 L C 2.441 179.308 176.870 -0.005 0.000 1.080 15 L CA 2.159 56.979 54.840 -0.034 0.000 0.754 15 L CB -1.527 40.561 42.059 0.048 0.000 0.893 15 L HN 0.211 nan 8.230 nan 0.000 0.433 16 A N -0.171 122.754 122.820 0.175 0.000 1.929 16 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 16 A C 1.897 179.590 177.584 0.181 0.000 1.176 16 A CA 1.498 53.768 52.037 0.388 0.000 0.628 16 A CB -0.776 18.457 19.000 0.388 0.000 0.816 16 A HN 0.552 nan 8.150 nan 0.000 0.444 17 D N -0.485 119.962 120.400 0.078 0.000 2.392 17 D HA -0.036 4.604 4.640 -0.000 0.000 0.228 17 D C 1.134 177.421 176.300 -0.022 0.000 1.003 17 D CA 0.675 54.694 54.000 0.032 0.000 0.917 17 D CB 0.266 41.073 40.800 0.012 0.000 0.890 17 D HN 0.390 nan 8.370 nan 0.000 0.532 18 K N -0.515 119.840 120.400 -0.074 0.000 2.602 18 K HA 0.088 4.408 4.320 -0.000 0.000 0.245 18 K C 2.031 178.537 176.600 -0.156 0.000 1.288 18 K CA -0.104 56.073 56.287 -0.184 0.000 0.782 18 K CB -0.934 31.338 32.500 -0.379 0.000 1.694 18 K HN 0.112 nan 8.250 nan 0.000 0.384 19 Y N 0.791 120.969 120.300 -0.204 0.000 2.070 19 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 19 Y C 2.354 178.113 175.900 -0.235 0.000 1.148 19 Y CA 1.280 59.195 58.100 -0.309 0.000 1.125 19 Y CB -0.310 37.801 38.460 -0.581 0.000 0.975 19 Y HN -0.037 nan 8.280 nan 0.000 0.492 20 F N -0.723 119.331 119.950 0.173 0.000 2.407 20 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 20 F C 2.333 178.166 175.800 0.055 0.000 1.097 20 F CA 0.425 58.479 58.000 0.090 0.000 1.422 20 F CB -1.198 37.842 39.000 0.066 0.000 1.067 20 F HN -0.027 nan 8.300 nan 0.000 0.539 21 A N -0.736 122.192 122.820 0.181 0.000 2.131 21 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 21 A C 2.025 179.660 177.584 0.086 0.000 1.158 21 A CA 2.304 54.405 52.037 0.106 0.000 0.665 21 A CB -0.378 18.651 19.000 0.049 0.000 0.795 21 A HN 0.466 nan 8.150 nan 0.000 0.460 22 K N -3.792 116.667 120.400 0.097 0.000 2.963 22 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 22 K C 1.590 178.238 176.600 0.081 0.000 2.210 22 K CA 0.262 56.594 56.287 0.075 0.000 1.462 22 K CB -0.180 32.348 32.500 0.048 0.000 2.492 22 K HN 0.146 nan 8.250 nan 0.000 0.563 23 R N 1.175 121.725 120.500 0.084 0.000 2.341 23 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 23 R C 1.519 177.873 176.300 0.089 0.000 1.082 23 R CA 1.183 57.330 56.100 0.077 0.000 1.017 23 R CB -0.030 30.323 30.300 0.088 0.000 0.860 23 R HN 0.300 nan 8.270 nan 0.000 0.473 24 A N 1.263 124.170 122.820 0.145 0.000 1.972 24 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 24 A C 1.813 179.470 177.584 0.120 0.000 1.169 24 A CA 1.781 53.945 52.037 0.211 0.000 0.635 24 A CB -0.238 18.957 19.000 0.326 0.000 0.810 24 A HN 0.653 nan 8.150 nan 0.000 0.446 25 E N -1.038 119.212 120.200 0.083 0.000 2.400 25 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 25 E C 1.400 178.020 176.600 0.034 0.000 1.012 25 E CA 0.223 56.652 56.400 0.048 0.000 0.875 25 E CB -0.501 29.221 29.700 0.037 0.000 0.859 25 E HN 0.252 nan 8.360 nan 0.000 0.498 26 L N 0.948 122.195 121.223 0.040 0.000 2.551 26 L HA -0.098 4.242 4.340 -0.000 0.000 0.230 26 L C 1.531 178.415 176.870 0.022 0.000 1.163 26 L CA 1.869 56.726 54.840 0.029 0.000 0.826 26 L CB -0.159 41.921 42.059 0.034 0.000 0.943 26 L HN 0.331 nan 8.230 nan 0.000 0.452 27 K N -3.515 116.899 120.400 0.024 0.000 2.511 27 K HA 0.390 4.710 4.320 -0.000 0.000 0.209 27 K C 1.659 178.265 176.600 0.010 0.000 1.301 27 K CA 0.605 56.902 56.287 0.017 0.000 0.967 27 K CB -0.512 31.999 32.500 0.018 0.000 1.109 27 K HN -0.099 nan 8.250 nan 0.000 0.561 28 A N 2.134 124.964 122.820 0.017 0.000 1.865 28 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 28 A C 2.153 179.730 177.584 -0.011 0.000 1.191 28 A CA 1.958 54.000 52.037 0.009 0.000 0.623 28 A CB -0.974 18.036 19.000 0.017 0.000 0.826 28 A HN 0.328 nan 8.150 nan 0.000 0.444 29 I N -0.635 119.926 120.570 -0.016 0.000 2.315 29 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 29 I C 1.442 177.522 176.117 -0.061 0.000 1.125 29 I CA 1.240 62.519 61.300 -0.036 0.000 1.392 29 I CB -0.468 37.510 38.000 -0.036 0.000 1.065 29 I HN 0.201 nan 8.210 nan 0.000 0.424 30 I N 0.014 120.551 120.570 -0.056 0.000 3.735 30 I HA -0.033 4.137 4.170 -0.000 0.000 0.310 30 I C 1.888 177.972 176.117 -0.055 0.000 1.270 30 I CA 0.768 62.018 61.300 -0.083 0.000 1.207 30 I CB -0.319 37.646 38.000 -0.058 0.000 1.013 30 I HN 0.016 nan 8.210 nan 0.000 0.452 31 S N -1.030 114.648 115.700 -0.036 0.000 2.502 31 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 31 S C 0.687 175.271 174.600 -0.027 0.000 1.061 31 S CA -0.063 58.125 58.200 -0.020 0.000 0.935 31 S CB 0.101 63.297 63.200 -0.007 0.000 0.809 31 S HN 0.440 nan 8.310 nan 0.000 0.510 32 D N 0.620 120.999 120.400 -0.035 0.000 2.277 32 D HA 0.332 4.972 4.640 -0.000 0.000 0.250 32 D C -0.389 175.881 176.300 -0.050 0.000 1.032 32 D CA -0.532 53.447 54.000 -0.035 0.000 0.947 32 D CB 1.179 41.961 40.800 -0.029 0.000 1.159 32 D HN -0.161 nan 8.370 nan 0.000 0.460 33 V N 3.604 123.492 119.914 -0.044 0.000 2.568 33 V HA -0.022 4.098 4.120 -0.000 0.000 0.270 33 V C 0.158 176.213 176.094 -0.065 0.000 0.963 33 V CA 0.921 63.189 62.300 -0.053 0.000 1.161 33 V CB -0.869 30.932 31.823 -0.038 0.000 0.969 33 V HN 0.516 nan 8.190 nan 0.000 0.464 34 N N 2.508 121.150 118.700 -0.096 0.000 2.390 34 N HA 0.424 5.164 4.740 -0.000 0.000 0.259 34 N C 0.363 175.783 175.510 -0.150 0.000 1.395 34 N CA 0.269 53.256 53.050 -0.105 0.000 0.852 34 N CB 0.904 39.331 38.487 -0.102 0.000 1.371 34 N HN 0.737 nan 8.380 nan 0.000 0.491 41 W N 1.857 123.157 121.300 0.000 0.000 2.600 41 W HA 0.407 5.067 4.660 -0.000 0.000 0.517 41 W C 1.134 177.652 176.519 -0.001 0.000 1.750 41 W CA -0.564 56.780 57.345 -0.001 0.000 1.805 41 W CB 0.491 29.950 29.460 -0.001 0.000 2.314 41 W HN 0.450 nan 8.180 nan 0.000 0.726 42 N N -1.346 117.527 118.700 0.288 0.000 2.075 42 N HA 0.127 4.867 4.740 -0.000 0.000 0.226 42 N C 1.244 176.824 175.510 0.115 0.000 1.343 42 N CA 0.553 53.689 53.050 0.145 0.000 0.881 42 N CB 0.192 38.740 38.487 0.102 0.000 1.100 42 N HN 0.381 nan 8.380 nan 0.000 0.495 43 A N 0.412 123.314 122.820 0.137 0.000 1.884 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 43 A C 2.003 179.631 177.584 0.073 0.000 1.197 43 A CA 2.047 54.133 52.037 0.083 0.000 0.637 43 A CB -1.029 18.013 19.000 0.069 0.000 0.827 43 A HN 0.074 nan 8.150 nan 0.000 0.450 44 V N 0.133 120.106 119.914 0.099 0.000 2.295 44 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 44 V C 2.540 178.659 176.094 0.041 0.000 1.049 44 V CA 2.022 64.361 62.300 0.064 0.000 1.024 44 V CB -0.841 31.024 31.823 0.070 0.000 0.648 44 V HN 0.577 nan 8.190 nan 0.000 0.447 45 L N -0.762 120.490 121.223 0.047 0.000 2.191 45 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 45 L C 2.628 179.513 176.870 0.025 0.000 1.103 45 L CA 1.194 56.053 54.840 0.031 0.000 0.769 45 L CB -0.610 41.469 42.059 0.034 0.000 0.908 45 L HN 0.243 nan 8.230 nan 0.000 0.438 46 K N 0.681 121.099 120.400 0.030 0.000 2.044 46 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 46 K C 1.603 178.209 176.600 0.010 0.000 1.045 46 K CA 0.918 57.217 56.287 0.020 0.000 0.951 46 K CB -0.295 32.219 32.500 0.023 0.000 0.738 46 K HN 0.158 nan 8.250 nan 0.000 0.443 47 L N 2.623 123.852 121.223 0.010 0.000 2.801 47 L HA -0.002 4.338 4.340 -0.000 0.000 0.250 47 L C 0.188 177.051 176.870 -0.012 0.000 1.222 47 L CA 0.140 54.979 54.840 -0.001 0.000 1.054 47 L CB -0.313 41.747 42.059 0.001 0.000 1.330 47 L HN 0.011 nan 8.230 nan 0.000 0.426 48 Q N 0.307 120.101 119.800 -0.010 0.000 2.664 48 Q HA 0.115 4.455 4.340 -0.000 0.000 0.223 48 Q C -0.335 175.643 176.000 -0.036 0.000 1.298 48 Q CA 0.295 56.084 55.803 -0.022 0.000 0.965 48 Q CB -0.173 28.561 28.738 -0.007 0.000 1.510 48 Q HN 0.261 nan 8.270 nan 0.000 0.567 49 T N 3.515 118.034 114.554 -0.059 0.000 3.533 49 T HA 0.147 4.497 4.350 -0.000 0.000 0.275 49 T C 0.510 175.136 174.700 -0.123 0.000 1.000 49 T CA -0.237 61.823 62.100 -0.067 0.000 1.015 49 T CB -0.006 68.836 68.868 -0.043 0.000 1.153 49 T HN 0.600 nan 8.240 nan 0.000 0.504 50 L N 0.951 122.057 121.223 -0.195 0.000 2.349 50 L HA 0.424 4.764 4.340 -0.000 0.000 0.200 50 L C -1.613 174.964 176.870 -0.490 0.000 1.064 50 L CA -0.168 54.431 54.840 -0.401 0.000 0.821 50 L CB 0.171 41.931 42.059 -0.497 0.000 1.027 50 L HN -0.020 nan 8.230 nan 0.000 0.476 51 P HA 0.206 nan 4.420 nan 0.000 0.251 51 P C -0.535 176.756 177.300 -0.016 0.000 1.718 51 P CA -0.044 62.954 63.100 -0.171 0.000 1.119 51 P CB 1.617 33.333 31.700 0.028 0.000 1.762 52 R N 2.823 123.311 120.500 -0.020 0.000 1.864 52 R HA 0.086 4.426 4.340 -0.000 0.000 0.174 52 R C 1.366 177.704 176.300 0.063 0.000 1.773 52 R CA 0.970 57.083 56.100 0.022 0.000 1.381 52 R CB -1.061 29.242 30.300 0.005 0.000 1.066 52 R HN 0.081 nan 8.270 nan 0.000 0.482 53 D N 0.173 120.611 120.400 0.064 0.000 2.392 53 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 53 D C -0.723 175.649 176.300 0.120 0.000 1.003 53 D CA 0.417 54.463 54.000 0.076 0.000 0.917 53 D CB 0.054 40.891 40.800 0.062 0.000 0.890 53 D HN 0.276 nan 8.370 nan 0.000 0.532 54 S N -0.549 115.246 115.700 0.158 0.000 2.433 54 S HA 0.637 5.107 4.470 -0.000 0.000 0.310 54 S C -0.343 174.595 174.600 0.564 0.000 1.097 54 S CA -0.739 57.639 58.200 0.295 0.000 1.103 54 S CB 1.705 64.966 63.200 0.101 0.000 0.992 54 S HN 0.064 nan 8.310 nan 0.000 0.469 55 S N 2.036 118.070 115.700 0.556 0.000 2.563 55 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 55 S C -2.913 171.563 174.600 -0.206 0.000 1.155 55 S CA -1.070 57.211 58.200 0.135 0.000 0.928 55 S CB 1.897 65.143 63.200 0.076 0.000 1.107 55 S HN 0.445 nan 8.310 nan 0.000 0.462 56 P HA 0.163 nan 4.420 nan 0.000 0.247 56 P C 0.302 177.468 177.300 -0.224 0.000 1.225 56 P CA 0.122 62.951 63.100 -0.453 0.000 0.768 56 P CB -0.139 31.201 31.700 -0.599 0.000 1.020 57 S N -0.519 115.083 115.700 -0.162 0.000 2.900 57 S HA 0.142 4.612 4.470 -0.000 0.000 0.253 57 S C 1.234 175.798 174.600 -0.060 0.000 1.029 57 S CA -0.567 57.573 58.200 -0.100 0.000 1.096 57 S CB 0.102 63.248 63.200 -0.090 0.000 1.067 57 S HN 0.313 nan 8.310 nan 0.000 0.610 58 R N 0.762 121.237 120.500 -0.040 0.000 2.508 58 R HA 0.312 4.652 4.340 -0.000 0.000 0.300 58 R C -0.872 175.421 176.300 -0.012 0.000 0.970 58 R CA -0.286 55.807 56.100 -0.012 0.000 1.102 58 R CB 0.018 30.330 30.300 0.020 0.000 1.246 58 R HN 0.135 nan 8.270 nan 0.000 0.539 59 Q N 2.479 122.261 119.800 -0.031 0.000 2.303 59 Q HA 0.275 4.615 4.340 -0.000 0.000 0.257 59 Q C -0.531 175.425 176.000 -0.072 0.000 0.941 59 Q CA -0.597 55.184 55.803 -0.036 0.000 0.931 59 Q CB 1.433 30.151 28.738 -0.034 0.000 1.215 59 Q HN 0.169 nan 8.270 nan 0.000 0.437 60 R N 1.833 122.291 120.500 -0.070 0.000 2.541 60 R HA 0.431 4.771 4.340 -0.000 0.000 0.254 60 R C -0.343 175.857 176.300 -0.167 0.000 1.130 60 R CA -0.626 55.410 56.100 -0.107 0.000 1.152 60 R CB 0.193 30.458 30.300 -0.058 0.000 1.222 60 R HN 0.465 nan 8.270 nan 0.000 0.579 61 N N -0.211 118.334 118.700 -0.258 0.000 2.426 61 N HA 0.146 4.886 4.740 -0.000 0.000 0.205 61 N C -0.652 174.784 175.510 -0.124 0.000 1.040 61 N CA 0.022 52.830 53.050 -0.403 0.000 0.990 61 N CB 0.015 37.804 38.487 -1.163 0.000 1.215 61 N HN 0.370 nan 8.380 nan 0.000 0.491 62 R N -0.354 120.142 120.500 -0.006 0.000 1.156 62 R HA -0.157 4.183 4.340 -0.000 0.000 0.422 62 R C -0.824 175.612 176.300 0.227 0.000 1.346 62 R CA -0.194 55.976 56.100 0.116 0.000 1.139 62 R CB -1.646 28.693 30.300 0.065 0.000 3.355 62 R HN 0.529 nan 8.270 nan 0.000 0.502 63 C N 5.253 124.691 119.300 0.229 0.000 2.255 63 C HA -0.052 4.408 4.460 -0.000 0.000 0.401 63 C C 2.164 177.244 174.990 0.151 0.000 1.529 63 C CA 0.235 59.369 59.018 0.193 0.000 1.418 63 C CB -0.687 27.115 27.740 0.103 0.000 2.522 63 C HN 0.823 nan 8.230 nan 0.000 0.616 64 R N 2.694 123.303 120.500 0.182 0.000 2.162 64 R HA -0.247 4.093 4.340 -0.000 0.000 0.245 64 R C 2.169 178.514 176.300 0.075 0.000 1.129 64 R CA 2.703 58.882 56.100 0.131 0.000 0.940 64 R CB -0.386 29.990 30.300 0.128 0.000 0.875 64 R HN 0.847 nan 8.270 nan 0.000 0.437 65 Q N -0.456 119.373 119.800 0.049 0.000 2.002 65 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 65 Q C 2.090 178.107 176.000 0.029 0.000 0.988 65 Q CA 2.701 58.520 55.803 0.026 0.000 0.843 65 Q CB -0.081 28.658 28.738 0.001 0.000 0.908 65 Q HN 0.590 nan 8.270 nan 0.000 0.420 66 T N -5.012 109.563 114.554 0.035 0.000 3.440 66 T HA 0.414 4.764 4.350 -0.000 0.000 0.209 66 T C 1.176 175.905 174.700 0.048 0.000 0.906 66 T CA 0.413 62.535 62.100 0.035 0.000 1.757 66 T CB -0.003 68.884 68.868 0.031 0.000 1.568 66 T HN 0.343 nan 8.240 nan 0.000 0.454 67 G N 0.386 109.224 108.800 0.063 0.000 4.207 67 G HA2 0.073 4.033 3.960 -0.000 0.000 0.222 67 G HA3 0.073 4.033 3.960 -0.000 0.000 0.222 67 G C -0.089 174.857 174.900 0.077 0.000 0.850 67 G CA -0.623 44.519 45.100 0.069 0.000 1.149 67 G HN 0.595 nan 8.290 nan 0.000 0.751 68 R N 1.737 122.292 120.500 0.092 0.000 2.351 68 R HA 0.257 4.597 4.340 -0.000 0.000 0.318 68 R C -1.543 174.844 176.300 0.144 0.000 1.055 68 R CA -1.251 54.912 56.100 0.105 0.000 0.968 68 R CB 0.686 31.047 30.300 0.103 0.000 0.974 68 R HN 0.007 nan 8.270 nan 0.000 0.439 69 P HA -0.021 nan 4.420 nan 0.000 0.263 69 P C -0.815 176.618 177.300 0.223 0.000 1.386 69 P CA 0.775 63.962 63.100 0.146 0.000 0.797 69 P CB 0.083 31.862 31.700 0.131 0.000 1.381 70 H N -1.203 117.913 119.070 0.078 0.000 2.980 70 H HA 0.339 4.895 4.556 -0.000 0.000 0.367 70 H C 0.514 175.909 175.328 0.112 0.000 1.206 70 H CA -0.194 55.904 56.048 0.083 0.000 1.126 70 H CB 2.256 32.050 29.762 0.054 0.000 1.838 70 H HN 0.049 nan 8.280 nan 0.000 0.552 71 G N 2.158 111.052 108.800 0.158 0.000 2.333 71 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 71 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 71 G C -0.428 174.564 174.900 0.153 0.000 1.059 71 G CA 0.625 45.807 45.100 0.136 0.000 1.050 71 G HN 0.376 nan 8.290 nan 0.000 0.508 72 F N -0.228 119.735 119.950 0.021 0.000 2.399 72 F HA 0.772 5.299 4.527 -0.000 0.000 0.328 72 F C -0.125 175.709 175.800 0.057 0.000 1.084 72 F CA -1.488 56.534 58.000 0.037 0.000 1.053 72 F CB 1.043 40.052 39.000 0.016 0.000 1.209 72 F HN 0.030 nan 8.300 nan 0.000 0.502 73 L N 6.022 126.744 121.223 -0.835 0.000 2.406 73 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 73 L C 0.983 177.500 176.870 -0.588 0.000 0.982 73 L CA -0.375 54.222 54.840 -0.405 0.000 0.843 73 L CB 1.435 43.461 42.059 -0.056 0.000 1.225 73 L HN 0.695 nan 8.230 nan 0.000 0.412 74 R N 1.839 122.312 120.500 -0.044 0.000 2.080 74 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 74 R C 1.679 177.943 176.300 -0.061 0.000 1.137 74 R CA 1.879 58.073 56.100 0.157 0.000 0.943 74 R CB 0.203 30.595 30.300 0.152 0.000 0.846 74 R HN 0.557 nan 8.270 nan 0.000 0.431 75 K N -0.567 119.702 120.400 -0.217 0.000 2.362 75 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 75 K C 0.754 177.005 176.600 -0.582 0.000 1.045 75 K CA 1.528 57.557 56.287 -0.430 0.000 0.936 75 K CB -0.005 32.114 32.500 -0.635 0.000 0.747 75 K HN 0.200 nan 8.250 nan 0.000 0.467 76 F N -3.622 116.236 119.950 -0.153 0.000 2.053 76 F HA 0.379 4.906 4.527 0.000 0.000 0.213 76 F C 1.672 177.356 175.800 -0.193 0.000 1.216 76 F CA -0.046 57.854 58.000 -0.168 0.000 1.287 76 F CB 0.437 39.315 39.000 -0.204 0.000 1.781 76 F HN -0.023 nan 8.300 nan 0.000 0.297 77 G N -0.175 108.526 108.800 -0.165 0.000 3.743 77 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 77 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 77 G C -0.266 174.553 174.900 -0.135 0.000 0.914 77 G CA -0.382 44.622 45.100 -0.160 0.000 0.851 77 G HN 0.138 nan 8.290 nan 0.000 0.573 78 L N 0.891 122.009 121.223 -0.175 0.000 2.440 78 L HA 0.839 5.179 4.340 -0.000 0.000 0.262 78 L C 0.542 177.335 176.870 -0.128 0.000 1.072 78 L CA -0.997 53.791 54.840 -0.086 0.000 0.798 78 L CB 1.188 43.189 42.059 -0.098 0.000 1.307 78 L HN 0.016 nan 8.230 nan 0.000 0.475 79 S N -1.307 114.372 115.700 -0.035 0.000 2.690 79 S HA 0.282 4.752 4.470 -0.000 0.000 0.291 79 S C 0.893 175.469 174.600 -0.040 0.000 1.138 79 S CA -0.801 57.396 58.200 -0.006 0.000 1.013 79 S CB 1.781 65.020 63.200 0.064 0.000 1.053 79 S HN 0.702 nan 8.310 nan 0.000 0.539 80 R N 0.735 121.225 120.500 -0.017 0.000 2.190 80 R HA -0.270 4.070 4.340 -0.000 0.000 0.255 80 R C 1.488 177.761 176.300 -0.044 0.000 1.143 80 R CA 2.502 58.586 56.100 -0.028 0.000 0.965 80 R CB -1.481 28.822 30.300 0.004 0.000 0.889 80 R HN 0.603 nan 8.270 nan 0.000 0.448 81 I N 1.042 121.596 120.570 -0.027 0.000 2.076 81 I HA -0.205 3.965 4.170 -0.000 0.000 0.237 81 I C 2.458 178.542 176.117 -0.055 0.000 1.059 81 I CA 1.509 62.790 61.300 -0.032 0.000 1.317 81 I CB -0.736 37.256 38.000 -0.014 0.000 1.037 81 I HN -0.034 nan 8.210 nan 0.000 0.398 82 K N 1.224 121.590 120.400 -0.058 0.000 1.991 82 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 82 K C 2.327 178.847 176.600 -0.135 0.000 1.049 82 K CA 1.588 57.828 56.287 -0.078 0.000 0.932 82 K CB -0.935 31.527 32.500 -0.063 0.000 0.717 82 K HN 0.282 nan 8.250 nan 0.000 0.441 83 V N 1.850 121.650 119.914 -0.189 0.000 2.218 83 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 83 V C 2.720 178.656 176.094 -0.264 0.000 1.057 83 V CA 2.496 64.598 62.300 -0.330 0.000 1.022 83 V CB -0.671 30.913 31.823 -0.397 0.000 0.645 83 V HN 0.438 nan 8.190 nan 0.000 0.451 84 R N 0.241 120.632 120.500 -0.180 0.000 2.115 84 R HA -0.283 4.057 4.340 -0.000 0.000 0.239 84 R C 2.478 178.712 176.300 -0.110 0.000 1.133 84 R CA 2.483 58.506 56.100 -0.128 0.000 0.935 84 R CB -0.689 29.562 30.300 -0.082 0.000 0.853 84 R HN 0.753 nan 8.270 nan 0.000 0.433 85 E N 0.345 120.489 120.200 -0.093 0.000 2.070 85 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 85 E C 1.688 178.239 176.600 -0.081 0.000 1.004 85 E CA 1.782 58.138 56.400 -0.073 0.000 0.805 85 E CB -0.204 29.460 29.700 -0.059 0.000 0.744 85 E HN 0.512 nan 8.360 nan 0.000 0.451 86 A N 1.594 124.349 122.820 -0.108 0.000 1.854 86 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 86 A C 2.564 180.081 177.584 -0.111 0.000 1.192 86 A CA 2.045 54.017 52.037 -0.107 0.000 0.611 86 A CB -0.967 17.953 19.000 -0.133 0.000 0.832 86 A HN 0.442 nan 8.150 nan 0.000 0.442 87 A N -0.568 122.160 122.820 -0.152 0.000 1.958 87 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 87 A C 2.192 179.726 177.584 -0.084 0.000 1.178 87 A CA 2.198 54.156 52.037 -0.131 0.000 0.642 87 A CB -0.610 18.293 19.000 -0.160 0.000 0.816 87 A HN 0.466 nan 8.150 nan 0.000 0.453 88 M N -0.799 118.754 119.600 -0.078 0.000 2.082 88 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 88 M C 2.266 178.538 176.300 -0.047 0.000 1.069 88 M CA 1.818 57.084 55.300 -0.057 0.000 1.102 88 M CB -1.092 31.477 32.600 -0.052 0.000 1.336 88 M HN 0.468 nan 8.290 nan 0.000 0.404 89 R N -0.977 119.495 120.500 -0.048 0.000 2.073 89 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 89 R C 1.219 177.498 176.300 -0.034 0.000 1.120 89 R CA 1.143 57.220 56.100 -0.038 0.000 0.967 89 R CB -0.155 30.123 30.300 -0.036 0.000 0.862 89 R HN 0.594 nan 8.270 nan 0.000 0.436 90 G N 0.874 109.650 108.800 -0.041 0.000 2.188 90 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.112 90 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.112 90 G C -0.090 174.794 174.900 -0.027 0.000 1.048 90 G CA -0.445 44.636 45.100 -0.031 0.000 0.720 90 G HN 0.295 nan 8.290 nan 0.000 0.487 91 E N -0.128 120.049 120.200 -0.039 0.000 2.403 91 E HA 0.305 4.655 4.350 -0.000 0.000 0.187 91 E C 0.393 176.982 176.600 -0.018 0.000 1.073 91 E CA 0.286 56.668 56.400 -0.029 0.000 0.888 91 E CB 0.516 30.192 29.700 -0.041 0.000 1.035 91 E HN 0.586 nan 8.360 nan 0.000 0.471 92 I N 2.636 123.199 120.570 -0.012 0.000 2.529 92 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 92 I C -2.390 173.753 176.117 0.044 0.000 1.088 92 I CA -2.383 58.938 61.300 0.035 0.000 1.062 92 I CB 2.186 40.198 38.000 0.021 0.000 1.218 92 I HN -0.174 nan 8.210 nan 0.000 0.442 93 P HA 0.093 nan 4.420 nan 0.000 0.266 93 P C 0.471 177.795 177.300 0.040 0.000 1.215 93 P CA 0.446 63.568 63.100 0.035 0.000 0.763 93 P CB 0.736 32.454 31.700 0.031 0.000 0.806 94 G N 2.689 111.503 108.800 0.024 0.000 2.392 94 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.290 94 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.290 94 G C -0.298 174.621 174.900 0.032 0.000 1.032 94 G CA -0.064 45.048 45.100 0.019 0.000 1.269 94 G HN 0.617 nan 8.290 nan 0.000 0.511 95 L N 0.956 122.194 121.223 0.024 0.000 2.804 95 L HA 0.414 4.754 4.340 -0.000 0.000 0.294 95 L C 0.778 177.640 176.870 -0.013 0.000 1.355 95 L CA -0.709 54.150 54.840 0.033 0.000 0.749 95 L CB 0.181 42.282 42.059 0.071 0.000 1.103 95 L HN 0.507 nan 8.230 nan 0.000 0.542 96 K N -0.309 120.072 120.400 -0.032 0.000 2.295 96 K HA 0.221 4.541 4.320 -0.000 0.000 0.270 96 K C 0.070 176.621 176.600 -0.081 0.000 1.011 96 K CA -0.668 55.586 56.287 -0.055 0.000 0.953 96 K CB 0.747 33.212 32.500 -0.057 0.000 0.956 96 K HN -0.079 nan 8.250 nan 0.000 0.477 97 K N 2.012 122.361 120.400 -0.084 0.000 2.437 97 K HA -0.036 4.284 4.320 -0.000 0.000 0.277 97 K C -0.367 176.133 176.600 -0.167 0.000 1.073 97 K CA 0.351 56.575 56.287 -0.105 0.000 1.105 97 K CB 0.044 32.494 32.500 -0.085 0.000 0.881 97 K HN 0.792 nan 8.250 nan 0.000 0.475 98 A N 3.604 126.285 122.820 -0.231 0.000 2.483 98 A HA 0.210 4.530 4.320 -0.000 0.000 0.238 98 A C -0.066 177.241 177.584 -0.461 0.000 1.070 98 A CA 0.398 52.171 52.037 -0.439 0.000 0.770 98 A CB 0.085 18.738 19.000 -0.577 0.000 1.008 98 A HN 0.820 nan 8.150 nan 0.000 0.497 99 S N 0.608 115.945 115.700 -0.606 0.000 2.666 99 S HA 0.322 4.792 4.470 -0.000 0.000 0.165 99 S C -0.665 173.751 174.600 -0.306 0.000 0.865 99 S CA -0.892 57.070 58.200 -0.396 0.000 1.038 99 S CB -1.140 61.951 63.200 -0.181 0.000 1.507 99 S HN 0.769 nan 8.310 nan 0.000 0.422 100 W N 0.000 121.302 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535