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 2hgu_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRVKMHVKKG DTVLVASGKY KGRVGKVKEV LPKKYAVIVE GVNIVKKAVR DATA SEQUENCE VSPKYPQGGF IEKEAPLHAS KVRPIcPACG KPTRVRKKFL ENGKKIRVcA DATA SEQUENCE KCGGALDTEE 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 R N -0.268 120.213 120.500 -0.031 0.000 3.034 2 R HA 0.483 4.823 4.340 0.000 0.000 0.264 2 R C 0.504 176.790 176.300 -0.023 0.000 1.030 2 R CA -0.303 55.784 56.100 -0.023 0.000 0.903 2 R CB 0.772 31.060 30.300 -0.019 0.000 1.414 2 R HN 0.043 nan 8.270 nan 0.000 0.429 3 V N 0.939 120.842 119.914 -0.018 0.000 2.511 3 V HA -0.217 3.903 4.120 0.000 0.000 0.257 3 V C 0.762 176.846 176.094 -0.016 0.000 1.088 3 V CA 1.778 64.070 62.300 -0.014 0.000 1.098 3 V CB -0.732 31.085 31.823 -0.011 0.000 0.674 3 V HN 0.324 nan 8.190 nan 0.000 0.470 4 K N 0.269 120.654 120.400 -0.025 0.000 2.227 4 K HA 0.485 4.805 4.320 0.000 0.000 0.280 4 K C -0.175 176.380 176.600 -0.074 0.000 1.041 4 K CA 0.063 56.329 56.287 -0.035 0.000 0.905 4 K CB 0.846 33.327 32.500 -0.031 0.000 1.068 4 K HN 0.053 nan 8.250 nan 0.000 0.470 5 M N 1.510 121.072 119.600 -0.062 0.000 2.852 5 M HA 0.393 4.873 4.480 0.000 0.000 0.301 5 M C 0.250 176.506 176.300 -0.073 0.000 1.229 5 M CA -0.678 54.567 55.300 -0.093 0.000 0.832 5 M CB 1.319 33.921 32.600 0.003 0.000 1.726 5 M HN 0.629 nan 8.290 nan 0.000 0.497 6 H N -0.145 118.941 119.070 0.027 0.000 3.591 6 H HA 0.446 5.002 4.556 0.000 0.000 0.197 6 H C -0.345 174.983 175.328 -0.001 0.000 1.601 6 H CA -0.562 55.486 56.048 0.001 0.000 1.631 6 H CB -0.439 29.307 29.762 -0.026 0.000 0.864 6 H HN 0.403 nan 8.280 nan 0.000 0.846 7 V N 1.314 121.323 119.914 0.158 0.000 2.877 7 V HA -0.068 4.052 4.120 0.000 0.000 0.294 7 V C 0.612 176.744 176.094 0.063 0.000 1.280 7 V CA -0.065 62.273 62.300 0.063 0.000 1.372 7 V CB -0.247 31.584 31.823 0.013 0.000 0.867 7 V HN 0.442 nan 8.190 nan 0.000 0.513 8 K N 3.873 124.302 120.400 0.049 0.000 3.336 8 K HA 0.388 4.708 4.320 0.000 0.000 0.252 8 K C 1.535 178.162 176.600 0.046 0.000 1.031 8 K CA 0.103 56.419 56.287 0.049 0.000 1.690 8 K CB -0.322 32.202 32.500 0.039 0.000 2.591 8 K HN 0.634 nan 8.250 nan 0.000 0.798 9 K N 0.980 121.403 120.400 0.039 0.000 2.034 9 K HA -0.151 4.169 4.320 0.000 0.000 0.214 9 K C 1.459 178.080 176.600 0.035 0.000 1.051 9 K CA 1.468 57.778 56.287 0.038 0.000 0.931 9 K CB -0.956 31.563 32.500 0.031 0.000 0.715 9 K HN 0.666 nan 8.250 nan 0.000 0.446 10 G N 1.932 110.748 108.800 0.028 0.000 2.477 10 G HA2 -0.310 3.650 3.960 0.000 0.000 0.740 10 G HA3 -0.310 3.650 3.960 0.000 0.000 0.740 10 G C -0.747 174.164 174.900 0.018 0.000 1.399 10 G CA 0.950 46.062 45.100 0.020 0.000 0.902 10 G HN 0.526 nan 8.290 nan 0.000 0.507 11 D N -2.289 118.116 120.400 0.008 0.000 2.812 11 D HA 0.597 5.237 4.640 0.000 0.000 0.210 11 D C -0.100 176.196 176.300 -0.006 0.000 1.260 11 D CA 0.048 54.051 54.000 0.006 0.000 0.817 11 D CB 1.525 42.330 40.800 0.009 0.000 1.694 11 D HN 0.626 nan 8.370 nan 0.000 0.530 12 T N -0.723 113.825 114.554 -0.011 0.000 2.646 12 T HA 0.576 4.926 4.350 0.000 0.000 0.297 12 T C -1.287 173.404 174.700 -0.016 0.000 1.363 12 T CA -0.680 61.407 62.100 -0.021 0.000 1.056 12 T CB 0.847 69.690 68.868 -0.042 0.000 1.779 12 T HN 0.403 nan 8.240 nan 0.000 0.459 13 V N 0.815 120.716 119.914 -0.022 0.000 2.975 13 V HA 0.813 4.933 4.120 0.000 0.000 0.318 13 V C -1.785 174.315 176.094 0.009 0.000 1.077 13 V CA -0.935 61.365 62.300 -0.000 0.000 1.000 13 V CB 1.250 33.076 31.823 0.004 0.000 1.066 13 V HN 0.620 nan 8.190 nan 0.000 0.452 14 L N 5.198 126.456 121.223 0.059 0.000 2.324 14 L HA 0.530 4.870 4.340 0.000 0.000 0.274 14 L C 0.515 177.510 176.870 0.208 0.000 1.012 14 L CA 0.114 55.014 54.840 0.100 0.000 0.859 14 L CB 0.747 42.832 42.059 0.042 0.000 1.224 14 L HN 0.539 nan 8.230 nan 0.000 0.429 15 V N 1.237 121.211 119.914 0.100 0.000 4.769 15 V HA 0.217 4.337 4.120 0.000 0.000 0.212 15 V C 1.353 177.550 176.094 0.172 0.000 1.136 15 V CA 0.057 62.379 62.300 0.038 0.000 0.980 15 V CB -0.069 31.647 31.823 -0.178 0.000 1.137 15 V HN 0.801 nan 8.190 nan 0.000 0.341 16 A N 0.859 123.761 122.820 0.137 0.000 2.517 16 A HA 0.404 4.724 4.320 0.000 0.000 0.284 16 A C 0.594 178.404 177.584 0.377 0.000 1.195 16 A CA 0.965 53.200 52.037 0.330 0.000 0.873 16 A CB -1.106 18.203 19.000 0.515 0.000 1.055 16 A HN 0.998 nan 8.150 nan 0.000 0.538 17 S N 1.297 117.226 115.700 0.382 0.000 3.576 17 S HA 0.788 5.258 4.470 0.000 0.000 0.321 17 S C 0.276 174.953 174.600 0.128 0.000 1.174 17 S CA 0.065 58.392 58.200 0.211 0.000 1.102 17 S CB 0.851 64.111 63.200 0.100 0.000 1.467 17 S HN 1.535 nan 8.310 nan 0.000 0.701 18 G N -0.102 108.595 108.800 -0.171 0.000 4.921 18 G HA2 0.596 4.556 3.960 0.000 0.000 0.248 18 G HA3 0.596 4.556 3.960 0.000 0.000 0.248 18 G C -0.339 174.262 174.900 -0.498 0.000 1.026 18 G CA -0.415 44.534 45.100 -0.251 0.000 0.825 18 G HN 0.568 nan 8.290 nan 0.000 0.538 19 K N -1.501 118.243 120.400 -1.093 0.000 3.074 19 K HA 0.174 4.494 4.320 0.000 0.000 0.199 19 K C 0.938 176.989 176.600 -0.915 0.000 2.101 19 K CA 0.360 56.181 56.287 -0.776 0.000 1.479 19 K CB 0.114 32.420 32.500 -0.323 0.000 2.392 19 K HN 0.121 nan 8.250 nan 0.000 0.591 20 Y N 0.972 121.281 120.300 0.016 0.000 3.062 20 Y HA -0.431 4.119 4.550 0.000 0.000 0.481 20 Y C 0.224 176.124 175.900 0.000 0.000 1.129 20 Y CA 1.711 59.814 58.100 0.006 0.000 2.748 20 Y CB -1.786 36.676 38.460 0.002 0.000 0.834 20 Y HN 0.115 nan 8.280 nan 0.000 0.534 21 K N 3.329 123.764 120.400 0.059 0.000 3.296 21 K HA 0.287 4.607 4.320 0.000 0.000 0.275 21 K C 0.877 177.484 176.600 0.011 0.000 0.901 21 K CA 0.535 56.844 56.287 0.038 0.000 1.049 21 K CB -0.873 31.634 32.500 0.011 0.000 1.134 21 K HN 0.410 nan 8.250 nan 0.000 0.318 22 G N 2.145 110.958 108.800 0.021 0.000 2.707 22 G HA2 -0.032 3.929 3.960 0.000 0.000 0.231 22 G HA3 -0.032 3.929 3.960 0.000 0.000 0.231 22 G C -0.020 174.884 174.900 0.007 0.000 1.246 22 G CA -0.262 44.843 45.100 0.008 0.000 0.852 22 G HN 0.775 nan 8.290 nan 0.000 0.584 23 R N -1.651 118.854 120.500 0.007 0.000 3.304 23 R HA 0.375 4.715 4.340 0.000 0.000 0.262 23 R C -0.620 175.692 176.300 0.020 0.000 0.972 23 R CA -0.575 55.532 56.100 0.012 0.000 0.829 23 R CB -0.086 30.219 30.300 0.010 0.000 1.583 23 R HN 0.872 nan 8.270 nan 0.000 0.422 24 V N 0.028 119.958 119.914 0.027 0.000 2.540 24 V HA 0.501 4.621 4.120 0.000 0.000 0.297 24 V C 0.541 176.670 176.094 0.058 0.000 1.024 24 V CA 0.522 62.846 62.300 0.039 0.000 1.105 24 V CB 0.304 32.152 31.823 0.042 0.000 0.938 24 V HN 0.759 nan 8.190 nan 0.000 0.482 25 G N 3.116 111.951 108.800 0.058 0.000 2.368 25 G HA2 0.383 4.343 3.960 0.000 0.000 0.320 25 G HA3 0.383 4.343 3.960 0.000 0.000 0.320 25 G C 0.336 175.285 174.900 0.080 0.000 1.158 25 G CA -0.369 44.778 45.100 0.078 0.000 0.912 25 G HN 1.022 nan 8.290 nan 0.000 0.456 26 K N 1.817 122.272 120.400 0.092 0.000 1.981 26 K HA -0.135 4.185 4.320 0.000 0.000 0.228 26 K C 0.383 177.007 176.600 0.041 0.000 1.050 26 K CA 1.830 58.151 56.287 0.058 0.000 1.001 26 K CB -0.232 32.276 32.500 0.013 0.000 0.738 26 K HN 0.385 nan 8.250 nan 0.000 0.447 27 V N -0.026 119.916 119.914 0.047 0.000 3.206 27 V HA 0.386 4.506 4.120 0.000 0.000 0.305 27 V C -2.042 174.105 176.094 0.088 0.000 1.257 27 V CA -0.954 61.373 62.300 0.046 0.000 1.057 27 V CB 2.201 34.028 31.823 0.007 0.000 1.075 27 V HN 0.591 nan 8.190 nan 0.000 0.443 28 K N 2.306 122.754 120.400 0.079 0.000 2.535 28 K HA 0.521 4.841 4.320 0.000 0.000 0.250 28 K C 0.160 176.787 176.600 0.045 0.000 0.948 28 K CA -0.482 55.873 56.287 0.114 0.000 0.796 28 K CB 1.938 34.538 32.500 0.166 0.000 1.216 28 K HN 0.723 nan 8.250 nan 0.000 0.432 29 E N 1.081 121.283 120.200 0.003 0.000 2.051 29 E HA -0.132 4.218 4.350 0.000 0.000 0.192 29 E C 0.431 177.025 176.600 -0.010 0.000 0.991 29 E CA 1.893 58.280 56.400 -0.022 0.000 0.799 29 E CB -0.160 29.503 29.700 -0.061 0.000 0.748 29 E HN 0.519 nan 8.360 nan 0.000 0.449 30 V N -1.185 118.729 119.914 -0.001 0.000 0.446 30 V HA -0.286 3.834 4.120 0.000 0.000 0.092 30 V C 1.005 177.092 176.094 -0.012 0.000 2.538 30 V CA 1.210 63.509 62.300 -0.003 0.000 3.712 30 V CB -0.873 30.946 31.823 -0.006 0.000 0.984 30 V HN 0.268 nan 8.190 nan 0.000 1.034 31 L N 1.843 123.054 121.223 -0.020 0.000 2.488 31 L HA 0.309 4.649 4.340 0.000 0.000 0.186 31 L C -1.419 175.433 176.870 -0.031 0.000 1.124 31 L CA 0.986 55.812 54.840 -0.023 0.000 0.838 31 L CB 0.362 42.408 42.059 -0.022 0.000 1.107 31 L HN 0.410 nan 8.230 nan 0.000 0.494 32 P HA 0.084 nan 4.420 nan 0.000 0.238 32 P C -0.074 177.162 177.300 -0.107 0.000 1.794 32 P CA -0.046 63.011 63.100 -0.071 0.000 1.088 32 P CB 0.460 32.114 31.700 -0.076 0.000 1.923 33 K N 1.586 121.947 120.400 -0.064 0.000 2.270 33 K HA -0.214 4.106 4.320 0.000 0.000 0.208 33 K C 0.524 176.946 176.600 -0.297 0.000 1.041 33 K CA 1.309 57.592 56.287 -0.007 0.000 0.935 33 K CB -0.483 32.145 32.500 0.214 0.000 0.731 33 K HN 0.518 nan 8.250 nan 0.000 0.482 34 K N 0.765 120.799 120.400 -0.610 0.000 2.435 34 K HA -0.209 4.111 4.320 0.000 0.000 0.249 34 K C -0.489 175.669 176.600 -0.737 0.000 1.037 34 K CA 1.143 56.908 56.287 -0.870 0.000 1.129 34 K CB -0.451 31.821 32.500 -0.380 0.000 0.737 34 K HN 0.144 nan 8.250 nan 0.000 0.462 35 Y N -1.630 118.674 120.300 0.006 0.000 2.571 35 Y HA 0.630 5.180 4.550 0.000 0.000 0.341 35 Y C -0.822 175.085 175.900 0.011 0.000 1.076 35 Y CA -1.751 56.355 58.100 0.010 0.000 1.029 35 Y CB 1.360 39.835 38.460 0.025 0.000 1.308 35 Y HN 0.493 nan 8.280 nan 0.000 0.461 36 A N 0.976 123.909 122.820 0.187 0.000 2.304 36 A HA 0.596 4.916 4.320 0.000 0.000 0.314 36 A C -0.041 177.633 177.584 0.149 0.000 1.187 36 A CA -0.470 51.649 52.037 0.136 0.000 0.810 36 A CB 1.432 20.455 19.000 0.038 0.000 1.183 36 A HN 1.108 nan 8.150 nan 0.000 0.487 37 V N 3.955 123.959 119.914 0.151 0.000 3.541 37 V HA 0.076 4.196 4.120 0.000 0.000 0.267 37 V C 0.767 176.940 176.094 0.131 0.000 1.213 37 V CA 0.786 63.155 62.300 0.115 0.000 1.149 37 V CB -1.400 30.470 31.823 0.078 0.000 0.822 37 V HN 0.867 nan 8.190 nan 0.000 0.462 38 I N -0.402 120.301 120.570 0.223 0.000 6.822 38 I HA -0.220 3.950 4.170 0.000 0.000 0.126 38 I C 0.495 176.665 176.117 0.089 0.000 1.756 38 I CA 0.534 62.016 61.300 0.303 0.000 2.250 38 I CB -1.237 36.943 38.000 0.300 0.000 3.407 38 I HN 0.227 nan 8.210 nan 0.000 0.229 39 V N 0.562 120.524 119.914 0.080 0.000 3.400 39 V HA 0.254 4.374 4.120 0.000 0.000 0.281 39 V C 0.231 176.324 176.094 -0.003 0.000 1.617 39 V CA 0.620 62.925 62.300 0.008 0.000 1.044 39 V CB 1.131 32.953 31.823 -0.002 0.000 0.858 39 V HN 0.590 nan 8.190 nan 0.000 0.425 40 E N -0.620 119.604 120.200 0.040 0.000 3.311 40 E HA 0.471 4.821 4.350 0.000 0.000 0.384 40 E C -0.231 176.407 176.600 0.064 0.000 0.981 40 E CA 0.498 56.915 56.400 0.028 0.000 0.754 40 E CB 0.570 30.268 29.700 -0.003 0.000 1.369 40 E HN 0.193 nan 8.360 nan 0.000 0.448 41 G N 1.940 110.781 108.800 0.069 0.000 3.382 41 G HA2 0.805 4.765 3.960 0.000 0.000 0.183 41 G HA3 0.805 4.765 3.960 0.000 0.000 0.183 41 G C -0.146 174.787 174.900 0.054 0.000 1.246 41 G CA 0.325 45.474 45.100 0.082 0.000 0.828 41 G HN 0.999 nan 8.290 nan 0.000 0.728 42 V N -3.146 116.806 119.914 0.063 0.000 3.784 42 V HA 0.626 4.746 4.120 0.000 0.000 0.316 42 V C 0.214 176.337 176.094 0.048 0.000 1.660 42 V CA 0.216 62.541 62.300 0.042 0.000 0.907 42 V CB 1.116 32.957 31.823 0.031 0.000 1.022 42 V HN 0.508 nan 8.190 nan 0.000 0.480 43 N N -1.927 116.794 118.700 0.036 0.000 2.324 43 N HA 0.477 5.217 4.740 0.000 0.000 0.235 43 N C 0.711 176.237 175.510 0.028 0.000 1.162 43 N CA 0.678 53.749 53.050 0.035 0.000 0.834 43 N CB 0.757 39.260 38.487 0.026 0.000 1.354 43 N HN 0.765 nan 8.380 nan 0.000 0.471 44 I N -0.045 120.537 120.570 0.020 0.000 5.588 44 I HA -0.373 3.797 4.170 0.000 0.000 0.194 44 I C 0.326 176.448 176.117 0.008 0.000 1.813 44 I CA 0.497 61.805 61.300 0.012 0.000 1.983 44 I CB -1.680 36.326 38.000 0.011 0.000 3.358 44 I HN 0.033 nan 8.210 nan 0.000 0.182 45 V N -2.731 117.189 119.914 0.011 0.000 2.167 45 V HA -0.414 3.706 4.120 0.000 0.000 0.105 45 V C 1.079 177.173 176.094 0.001 0.000 0.454 45 V CA 1.927 64.231 62.300 0.007 0.000 1.344 45 V CB -2.537 29.288 31.823 0.003 0.000 1.586 45 V HN 0.660 nan 8.190 nan 0.000 0.935 46 K N -0.166 120.236 120.400 0.003 0.000 3.123 46 K HA -0.306 4.014 4.320 0.000 0.000 0.482 46 K C 1.591 178.182 176.600 -0.014 0.000 2.315 46 K CA 1.502 57.787 56.287 -0.002 0.000 1.724 46 K CB -0.027 32.476 32.500 0.005 0.000 0.909 46 K HN 0.769 nan 8.250 nan 0.000 0.358 47 K N 1.561 121.952 120.400 -0.015 0.000 2.229 47 K HA -0.338 3.982 4.320 0.000 0.000 0.213 47 K C 1.020 177.598 176.600 -0.037 0.000 1.038 47 K CA 2.226 58.499 56.287 -0.022 0.000 0.936 47 K CB -0.406 32.084 32.500 -0.016 0.000 0.771 47 K HN 0.910 nan 8.250 nan 0.000 0.480 48 A N -1.140 121.655 122.820 -0.042 0.000 3.568 48 A HA -0.106 4.214 4.320 0.000 0.000 0.216 48 A C 0.376 177.920 177.584 -0.067 0.000 1.313 48 A CA 0.411 52.401 52.037 -0.077 0.000 1.112 48 A CB -2.434 16.504 19.000 -0.103 0.000 1.102 48 A HN 0.361 nan 8.150 nan 0.000 0.791 49 V N -2.389 117.505 119.914 -0.033 0.000 2.743 49 V HA 0.637 4.757 4.120 0.000 0.000 0.301 49 V C 1.384 177.478 176.094 -0.000 0.000 1.057 49 V CA -0.121 62.168 62.300 -0.018 0.000 1.006 49 V CB 1.334 33.150 31.823 -0.011 0.000 1.024 49 V HN 0.439 nan 8.190 nan 0.000 0.473 50 R N 1.206 121.710 120.500 0.008 0.000 2.346 50 R HA 0.084 4.424 4.340 0.000 0.000 0.199 50 R C 1.285 177.596 176.300 0.018 0.000 1.015 50 R CA 0.294 56.408 56.100 0.022 0.000 1.058 50 R CB -0.156 30.158 30.300 0.024 0.000 0.921 50 R HN 0.818 nan 8.270 nan 0.000 0.475 51 V N -0.525 119.396 119.914 0.011 0.000 2.295 51 V HA -0.155 3.965 4.120 0.000 0.000 0.246 51 V C 1.341 177.445 176.094 0.017 0.000 1.049 51 V CA 1.566 63.872 62.300 0.010 0.000 1.024 51 V CB -0.014 31.812 31.823 0.005 0.000 0.648 51 V HN 0.209 nan 8.190 nan 0.000 0.447 52 S N -0.949 114.763 115.700 0.020 0.000 2.745 52 S HA 0.392 4.862 4.470 0.000 0.000 0.292 52 S C -2.595 172.028 174.600 0.038 0.000 1.127 52 S CA -1.414 56.803 58.200 0.028 0.000 1.007 52 S CB 1.270 64.486 63.200 0.028 0.000 1.165 52 S HN 0.202 nan 8.310 nan 0.000 0.544 53 P HA -0.002 nan 4.420 nan 0.000 0.260 53 P C 0.182 177.534 177.300 0.087 0.000 1.172 53 P CA 0.140 63.280 63.100 0.066 0.000 0.760 53 P CB 0.413 32.158 31.700 0.074 0.000 0.773 54 K N 3.914 124.364 120.400 0.085 0.000 2.169 54 K HA -0.231 4.089 4.320 0.000 0.000 0.213 54 K C 0.041 176.706 176.600 0.108 0.000 1.050 54 K CA 1.675 58.015 56.287 0.088 0.000 0.935 54 K CB -1.258 31.304 32.500 0.102 0.000 0.722 54 K HN 0.503 nan 8.250 nan 0.000 0.468 55 Y N 1.248 121.550 120.300 0.004 0.000 2.518 55 Y HA 0.294 4.844 4.550 0.000 0.000 0.344 55 Y C -2.017 173.886 175.900 0.005 0.000 0.982 55 Y CA -2.052 56.051 58.100 0.004 0.000 1.234 55 Y CB 1.434 39.896 38.460 0.004 0.000 1.114 55 Y HN 0.209 nan 8.280 nan 0.000 0.515 56 P HA 0.480 nan 4.420 nan 0.000 0.344 56 P C -1.608 175.707 177.300 0.025 0.000 1.011 56 P CA -0.600 62.530 63.100 0.051 0.000 0.801 56 P CB 3.354 35.076 31.700 0.037 0.000 1.311 57 Q N -2.230 117.586 119.800 0.027 0.000 2.907 57 Q HA 0.498 4.838 4.340 0.000 0.000 0.310 57 Q C -0.754 175.262 176.000 0.026 0.000 0.861 57 Q CA -0.714 55.102 55.803 0.022 0.000 0.769 57 Q CB 1.366 30.120 28.738 0.027 0.000 1.465 57 Q HN 0.657 nan 8.270 nan 0.000 0.449 58 G N -0.985 107.831 108.800 0.027 0.000 2.412 58 G HA2 0.567 4.527 3.960 0.000 0.000 0.318 58 G HA3 0.567 4.527 3.960 0.000 0.000 0.318 58 G C 0.126 175.057 174.900 0.051 0.000 1.146 58 G CA 0.393 45.514 45.100 0.036 0.000 0.882 58 G HN 0.537 nan 8.290 nan 0.000 0.501 59 G N -0.061 108.782 108.800 0.072 0.000 2.534 59 G HA2 0.234 4.194 3.960 0.000 0.000 0.224 59 G HA3 0.234 4.194 3.960 0.000 0.000 0.224 59 G C 0.142 175.137 174.900 0.158 0.000 1.822 59 G CA -0.593 44.563 45.100 0.093 0.000 0.805 59 G HN 0.557 nan 8.290 nan 0.000 0.649 60 F N 1.557 121.509 119.950 0.004 0.000 2.494 60 F HA 0.452 4.979 4.527 0.000 0.000 0.369 60 F C -0.887 174.914 175.800 0.002 0.000 1.098 60 F CA -0.872 57.130 58.000 0.003 0.000 1.154 60 F CB 0.350 39.353 39.000 0.004 0.000 1.103 60 F HN -0.141 nan 8.300 nan 0.000 0.549 61 I N 6.248 127.134 120.570 0.526 0.000 2.389 61 I HA 0.320 4.490 4.170 0.000 0.000 0.288 61 I C -0.590 175.720 176.117 0.321 0.000 0.999 61 I CA -0.280 61.180 61.300 0.267 0.000 1.129 61 I CB 1.656 39.738 38.000 0.136 0.000 1.288 61 I HN 0.433 nan 8.210 nan 0.000 0.444 62 E N 5.582 125.875 120.200 0.156 0.000 2.675 62 E HA 0.139 4.489 4.350 0.000 0.000 0.388 62 E C -1.240 175.378 176.600 0.030 0.000 1.064 62 E CA -0.381 56.115 56.400 0.161 0.000 0.749 62 E CB 0.708 30.676 29.700 0.445 0.000 1.534 62 E HN 0.438 nan 8.360 nan 0.000 0.388 63 K N 1.384 121.793 120.400 0.014 0.000 2.300 63 K HA 0.240 4.560 4.320 0.000 0.000 0.264 63 K C -0.012 176.594 176.600 0.010 0.000 1.083 63 K CA -0.711 55.564 56.287 -0.020 0.000 0.958 63 K CB 1.112 33.590 32.500 -0.038 0.000 1.318 63 K HN -0.062 nan 8.250 nan 0.000 0.448 64 E N 2.863 123.090 120.200 0.044 0.000 2.070 64 E HA 0.146 4.496 4.350 0.000 0.000 0.282 64 E C 0.010 176.668 176.600 0.097 0.000 1.104 64 E CA -0.157 56.321 56.400 0.131 0.000 0.876 64 E CB 0.626 30.479 29.700 0.255 0.000 1.055 64 E HN 0.630 nan 8.360 nan 0.000 0.401 65 A N 6.009 128.878 122.820 0.081 0.000 3.325 65 A HA 0.323 4.643 4.320 0.000 0.000 0.187 65 A C -1.578 176.137 177.584 0.218 0.000 1.800 65 A CA -0.230 51.829 52.037 0.038 0.000 0.766 65 A CB -1.317 17.688 19.000 0.009 0.000 1.206 65 A HN 0.625 nan 8.150 nan 0.000 0.449 66 P HA -0.075 nan 4.420 nan 0.000 0.272 66 P C -0.643 176.834 177.300 0.295 0.000 1.161 66 P CA 0.962 64.163 63.100 0.169 0.000 0.756 66 P CB 0.121 31.878 31.700 0.096 0.000 0.761 67 L N 3.507 124.872 121.223 0.237 0.000 2.956 67 L HA 0.203 4.543 4.340 0.000 0.000 0.232 67 L C 0.344 177.357 176.870 0.239 0.000 1.291 67 L CA 0.529 55.504 54.840 0.225 0.000 1.122 67 L CB -0.825 41.383 42.059 0.248 0.000 1.461 67 L HN 0.454 nan 8.230 nan 0.000 0.470 68 H N 0.821 119.919 119.070 0.046 0.000 2.510 68 H HA 0.445 5.001 4.556 0.000 0.000 0.266 68 H C 0.055 175.389 175.328 0.009 0.000 1.146 68 H CA -0.301 55.768 56.048 0.035 0.000 0.993 68 H CB 0.884 30.680 29.762 0.057 0.000 1.727 68 H HN 0.514 nan 8.280 nan 0.000 0.590 69 A N 1.058 123.901 122.820 0.039 0.000 2.276 69 A HA 0.177 4.497 4.320 0.000 0.000 0.300 69 A C 0.484 178.028 177.584 -0.067 0.000 1.235 69 A CA -0.258 51.755 52.037 -0.039 0.000 0.867 69 A CB 0.605 19.519 19.000 -0.144 0.000 1.137 69 A HN 0.308 nan 8.150 nan 0.000 0.527 70 S N 2.827 118.488 115.700 -0.065 0.000 4.139 70 S HA 0.217 4.687 4.470 0.000 0.000 0.215 70 S C 0.313 174.848 174.600 -0.108 0.000 1.390 70 S CA -0.502 57.641 58.200 -0.095 0.000 0.885 70 S CB -1.251 61.900 63.200 -0.082 0.000 1.560 70 S HN 0.602 nan 8.310 nan 0.000 0.449 71 K N 1.538 121.848 120.400 -0.149 0.000 2.608 71 K HA -0.065 4.255 4.320 0.000 0.000 0.272 71 K C 0.313 176.845 176.600 -0.112 0.000 0.994 71 K CA 0.613 56.809 56.287 -0.152 0.000 1.047 71 K CB -0.189 32.147 32.500 -0.273 0.000 0.809 71 K HN 0.412 nan 8.250 nan 0.000 0.486 72 V N 1.265 121.134 119.914 -0.076 0.000 3.802 72 V HA -0.312 3.808 4.120 0.000 0.000 0.540 72 V C 0.180 176.247 176.094 -0.044 0.000 0.683 72 V CA 1.183 63.453 62.300 -0.051 0.000 2.102 72 V CB -0.328 31.466 31.823 -0.049 0.000 2.496 72 V HN 0.799 nan 8.190 nan 0.000 0.520 73 R N 4.504 124.987 120.500 -0.029 0.000 2.653 73 R HA 0.305 4.645 4.340 0.000 0.000 0.269 73 R C -2.115 174.175 176.300 -0.016 0.000 1.603 73 R CA -1.332 54.754 56.100 -0.023 0.000 1.671 73 R CB 1.414 31.704 30.300 -0.017 0.000 1.300 73 R HN 0.593 nan 8.270 nan 0.000 0.668 74 P HA -0.094 nan 4.420 nan 0.000 0.321 74 P C 0.602 177.896 177.300 -0.010 0.000 1.338 74 P CA -0.284 62.809 63.100 -0.012 0.000 0.764 74 P CB 0.681 32.373 31.700 -0.012 0.000 1.641 75 I N -0.485 120.080 120.570 -0.008 0.000 3.518 75 I HA 0.013 4.183 4.170 0.000 0.000 0.305 75 I C -0.235 175.876 176.117 -0.010 0.000 1.204 75 I CA 0.405 61.700 61.300 -0.007 0.000 1.211 75 I CB -1.899 36.098 38.000 -0.006 0.000 1.018 75 I HN 0.105 nan 8.210 nan 0.000 0.500 76 c N 3.358 121.950 118.600 -0.012 0.000 2.833 76 c HA 0.327 4.897 4.570 0.000 0.000 0.383 76 c C -1.453 172.625 174.090 -0.021 0.000 1.058 76 c CA -0.986 55.333 56.329 -0.016 0.000 1.259 76 c CB 1.465 43.965 42.510 -0.017 0.000 1.726 76 c HN 0.254 nan 8.230 nan 0.000 0.484 77 P HA -0.034 nan 4.420 nan 0.000 0.202 77 P C 0.484 177.761 177.300 -0.038 0.000 1.189 77 P CA 1.307 64.391 63.100 -0.026 0.000 0.921 77 P CB 0.052 31.740 31.700 -0.020 0.000 0.756 78 A N 0.344 123.139 122.820 -0.041 0.000 2.639 78 A HA 0.278 4.598 4.320 0.000 0.000 0.295 78 A C 0.943 178.493 177.584 -0.057 0.000 1.443 78 A CA -0.036 51.968 52.037 -0.055 0.000 1.117 78 A CB -1.878 17.089 19.000 -0.056 0.000 1.098 78 A HN 0.546 nan 8.150 nan 0.000 0.552 79 C N 0.684 119.944 119.300 -0.067 0.000 3.080 79 C HA 0.972 5.433 4.460 0.000 0.000 0.307 79 C C 0.844 175.784 174.990 -0.084 0.000 1.311 79 C CA -0.024 58.957 59.018 -0.063 0.000 1.533 79 C CB 1.196 28.908 27.740 -0.047 0.000 1.970 79 C HN 0.937 nan 8.230 nan 0.000 0.467 80 G N 0.584 109.344 108.800 -0.067 0.000 2.574 80 G HA2 0.635 4.595 3.960 0.000 0.000 0.248 80 G HA3 0.635 4.595 3.960 0.000 0.000 0.248 80 G C -1.064 173.800 174.900 -0.060 0.000 1.422 80 G CA -0.517 44.539 45.100 -0.073 0.000 1.051 80 G HN 0.875 nan 8.290 nan 0.000 0.560 81 K N 1.102 121.482 120.400 -0.034 0.000 2.507 81 K HA 0.308 4.628 4.320 0.000 0.000 0.252 81 K C -1.886 174.716 176.600 0.004 0.000 0.943 81 K CA -1.230 55.050 56.287 -0.012 0.000 0.808 81 K CB 2.617 35.120 32.500 0.006 0.000 1.142 81 K HN 0.398 nan 8.250 nan 0.000 0.426 82 P HA 0.276 nan 4.420 nan 0.000 0.338 82 P C 0.002 177.308 177.300 0.010 0.000 1.428 82 P CA 0.172 63.276 63.100 0.005 0.000 0.867 82 P CB 0.663 32.364 31.700 0.002 0.000 2.125 83 T N -2.358 112.201 114.554 0.009 0.000 2.607 83 T HA 0.325 4.675 4.350 0.000 0.000 0.210 83 T C -0.767 173.938 174.700 0.009 0.000 1.027 83 T CA -0.508 61.597 62.100 0.010 0.000 1.277 83 T CB 0.278 69.151 68.868 0.009 0.000 1.988 83 T HN 0.793 nan 8.240 nan 0.000 0.425 84 R N 0.325 120.829 120.500 0.008 0.000 2.712 84 R HA 0.694 5.034 4.340 0.000 0.000 0.272 84 R C -1.687 174.618 176.300 0.009 0.000 1.032 84 R CA -0.653 55.452 56.100 0.009 0.000 0.874 84 R CB 0.391 30.697 30.300 0.009 0.000 1.256 84 R HN 0.426 nan 8.270 nan 0.000 0.468 85 V N 2.271 122.192 119.914 0.011 0.000 3.166 85 V HA 0.282 4.402 4.120 0.000 0.000 0.332 85 V C 1.678 177.782 176.094 0.017 0.000 1.434 85 V CA 0.457 62.764 62.300 0.012 0.000 1.121 85 V CB -0.380 31.451 31.823 0.013 0.000 1.062 85 V HN 0.902 nan 8.190 nan 0.000 0.489 86 R N 1.072 121.583 120.500 0.017 0.000 1.258 86 R HA -0.481 3.859 4.340 0.000 0.000 0.031 86 R C 1.768 178.092 176.300 0.039 0.000 0.958 86 R CA 2.746 58.861 56.100 0.025 0.000 1.916 86 R CB -0.840 29.472 30.300 0.020 0.000 0.240 86 R HN 0.418 nan 8.270 nan 0.000 0.707 87 K N -0.890 119.536 120.400 0.043 0.000 3.599 87 K HA -0.210 4.110 4.320 0.000 0.000 0.317 87 K C -0.287 176.355 176.600 0.070 0.000 0.781 87 K CA 2.620 58.935 56.287 0.047 0.000 1.375 87 K CB -0.586 31.933 32.500 0.033 0.000 1.412 87 K HN 0.365 nan 8.250 nan 0.000 0.455 88 K N -0.326 120.127 120.400 0.088 0.000 2.443 88 K HA 0.275 4.595 4.320 0.000 0.000 0.251 88 K C -1.010 175.718 176.600 0.213 0.000 0.972 88 K CA -0.745 55.621 56.287 0.132 0.000 0.833 88 K CB 0.770 33.323 32.500 0.089 0.000 1.317 88 K HN -0.062 nan 8.250 nan 0.000 0.441 89 F N 2.956 122.907 119.950 0.002 0.000 2.512 89 F HA -0.054 4.473 4.527 0.000 0.000 0.406 89 F C 0.734 176.535 175.800 0.003 0.000 0.990 89 F CA 0.481 58.483 58.000 0.002 0.000 1.137 89 F CB -0.595 38.407 39.000 0.002 0.000 0.960 89 F HN 0.440 nan 8.300 nan 0.000 0.533 90 L N 3.319 124.501 121.223 -0.069 0.000 3.592 90 L HA -0.272 4.068 4.340 0.000 0.000 0.633 90 L C -0.001 176.871 176.870 0.003 0.000 1.071 90 L CA 0.664 55.464 54.840 -0.066 0.000 1.090 90 L CB -0.929 41.083 42.059 -0.077 0.000 1.328 90 L HN 0.582 nan 8.230 nan 0.000 0.786 91 E N 1.533 121.737 120.200 0.007 0.000 2.400 91 E HA 0.294 4.644 4.350 0.000 0.000 0.232 91 E C 1.043 177.649 176.600 0.010 0.000 0.988 91 E CA -0.302 56.110 56.400 0.021 0.000 0.823 91 E CB 0.368 30.089 29.700 0.034 0.000 1.246 91 E HN 0.465 nan 8.360 nan 0.000 0.441 92 N N 2.098 120.803 118.700 0.008 0.000 2.141 92 N HA -0.042 4.698 4.740 0.000 0.000 0.187 92 N C 0.793 176.309 175.510 0.011 0.000 1.068 92 N CA 1.002 54.056 53.050 0.006 0.000 0.906 92 N CB -0.724 37.767 38.487 0.005 0.000 1.069 92 N HN 0.510 nan 8.380 nan 0.000 0.461 93 G N 1.929 110.736 108.800 0.013 0.000 2.412 93 G HA2 -0.317 3.643 3.960 0.000 0.000 0.297 93 G HA3 -0.317 3.643 3.960 0.000 0.000 0.297 93 G C 0.345 175.253 174.900 0.013 0.000 0.965 93 G CA 0.605 45.714 45.100 0.014 0.000 1.134 93 G HN 0.417 nan 8.290 nan 0.000 0.511 94 K N -0.216 120.192 120.400 0.013 0.000 2.703 94 K HA -0.078 4.242 4.320 0.000 0.000 0.197 94 K C 1.663 178.270 176.600 0.013 0.000 1.016 94 K CA 0.804 57.099 56.287 0.013 0.000 0.981 94 K CB 0.012 32.521 32.500 0.016 0.000 0.805 94 K HN 0.764 nan 8.250 nan 0.000 0.490 95 K N 1.328 121.735 120.400 0.012 0.000 2.600 95 K HA -0.190 4.130 4.320 0.000 0.000 0.271 95 K C -0.426 176.178 176.600 0.007 0.000 0.994 95 K CA 0.455 56.748 56.287 0.010 0.000 1.026 95 K CB 0.287 32.792 32.500 0.009 0.000 0.817 95 K HN -0.111 nan 8.250 nan 0.000 0.492 96 I N 3.798 124.370 120.570 0.003 0.000 2.337 96 I HA 0.209 4.379 4.170 0.000 0.000 0.291 96 I C 0.315 176.429 176.117 -0.005 0.000 1.046 96 I CA 0.441 61.739 61.300 -0.003 0.000 1.324 96 I CB 0.938 38.933 38.000 -0.009 0.000 1.409 96 I HN 0.386 nan 8.210 nan 0.000 0.494 97 R N 5.895 126.391 120.500 -0.006 0.000 2.371 97 R HA 0.744 5.084 4.340 0.000 0.000 0.312 97 R C -1.647 174.647 176.300 -0.010 0.000 0.980 97 R CA -0.596 55.501 56.100 -0.006 0.000 0.867 97 R CB 1.941 32.240 30.300 -0.002 0.000 1.163 97 R HN 0.428 nan 8.270 nan 0.000 0.492 98 V N 2.132 122.039 119.914 -0.013 0.000 2.716 98 V HA 0.074 4.194 4.120 0.000 0.000 0.284 98 V C 0.928 177.013 176.094 -0.015 0.000 1.129 98 V CA -1.185 61.106 62.300 -0.016 0.000 0.926 98 V CB 0.576 32.386 31.823 -0.023 0.000 1.051 98 V HN 1.162 nan 8.190 nan 0.000 0.458 99 c N 2.195 120.788 118.600 -0.012 0.000 2.650 99 c HA -0.176 4.394 4.570 0.000 0.000 0.148 99 c C 1.768 175.851 174.090 -0.010 0.000 1.104 99 c CA 1.137 57.459 56.329 -0.011 0.000 1.084 99 c CB -1.823 40.679 42.510 -0.014 0.000 3.217 99 c HN 2.355 nan 8.230 nan 0.000 1.005 100 A N 2.565 125.378 122.820 -0.011 0.000 2.407 100 A HA 0.574 4.894 4.320 0.000 0.000 0.257 100 A C 0.153 177.731 177.584 -0.010 0.000 1.131 100 A CA 1.460 53.491 52.037 -0.010 0.000 0.803 100 A CB -0.096 18.897 19.000 -0.010 0.000 1.083 100 A HN 1.040 nan 8.150 nan 0.000 0.512 101 K N -2.704 117.691 120.400 -0.008 0.000 2.522 101 K HA 0.701 5.021 4.320 0.000 0.000 0.275 101 K C -1.625 174.972 176.600 -0.005 0.000 1.006 101 K CA -0.172 56.111 56.287 -0.007 0.000 0.890 101 K CB 2.287 34.785 32.500 -0.004 0.000 1.475 101 K HN 0.846 nan 8.250 nan 0.000 0.441 102 C N -0.590 118.707 119.300 -0.004 0.000 3.276 102 C HA 0.563 5.023 4.460 0.000 0.000 0.394 102 C C 0.482 175.472 174.990 0.001 0.000 1.065 102 C CA -0.447 58.570 59.018 -0.002 0.000 1.159 102 C CB 1.439 29.176 27.740 -0.004 0.000 1.527 102 C HN 0.988 nan 8.230 nan 0.000 0.571 103 G N 0.321 109.123 108.800 0.004 0.000 3.146 103 G HA2 0.481 4.441 3.960 0.000 0.000 0.238 103 G HA3 0.481 4.441 3.960 0.000 0.000 0.238 103 G C 1.047 175.952 174.900 0.009 0.000 1.022 103 G CA 0.700 45.804 45.100 0.007 0.000 0.880 103 G HN 2.152 nan 8.290 nan 0.000 0.533 104 G N -0.347 108.458 108.800 0.008 0.000 2.176 104 G HA2 0.186 4.146 3.960 0.000 0.000 0.232 104 G HA3 0.186 4.146 3.960 0.000 0.000 0.232 104 G C 0.709 175.615 174.900 0.010 0.000 0.986 104 G CA 0.518 45.624 45.100 0.010 0.000 0.643 104 G HN 1.713 nan 8.290 nan 0.000 0.522 105 A N 0.157 122.983 122.820 0.009 0.000 2.212 105 A HA 0.042 4.362 4.320 0.000 0.000 0.321 105 A C 1.758 179.348 177.584 0.010 0.000 0.822 105 A CA 1.296 53.339 52.037 0.009 0.000 1.377 105 A CB -0.387 18.618 19.000 0.008 0.000 0.654 105 A HN 1.345 nan 8.150 nan 0.000 0.282 106 L N 1.022 122.251 121.223 0.011 0.000 2.386 106 L HA -0.212 4.128 4.340 0.000 0.000 0.220 106 L C 0.923 177.799 176.870 0.010 0.000 1.115 106 L CA 1.231 56.078 54.840 0.011 0.000 0.780 106 L CB -0.418 41.648 42.059 0.011 0.000 0.902 106 L HN 0.694 nan 8.230 nan 0.000 0.442 107 D N -1.932 118.473 120.400 0.009 0.000 2.437 107 D HA 0.172 4.812 4.640 0.000 0.000 0.259 107 D C 1.206 177.511 176.300 0.007 0.000 1.118 107 D CA 0.118 54.123 54.000 0.008 0.000 1.017 107 D CB 1.229 42.033 40.800 0.007 0.000 1.120 107 D HN -0.121 nan 8.370 nan 0.000 0.541 108 T N -0.460 114.099 114.554 0.007 0.000 9.262 108 T HA -0.311 4.039 4.350 0.000 0.000 0.414 108 T C 0.043 174.747 174.700 0.007 0.000 1.482 108 T CA 2.055 64.159 62.100 0.006 0.000 2.474 108 T CB -0.631 68.240 68.868 0.005 0.000 2.967 108 T HN 0.584 nan 8.240 nan 0.000 1.237 109 E N -0.823 119.382 120.200 0.008 0.000 2.649 109 E HA 0.401 4.751 4.350 0.000 0.000 0.308 109 E C -0.431 176.175 176.600 0.011 0.000 1.017 109 E CA -0.232 56.174 56.400 0.010 0.000 0.848 109 E CB 1.480 31.185 29.700 0.009 0.000 1.240 109 E HN 0.412 nan 8.360 nan 0.000 0.421 110 E N 0.000 120.207 120.200 0.012 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.408 56.400 0.014 0.000 0.976 110 E CB 0.000 29.709 29.700 0.016 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440