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 2ht0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTKAEMSEY LFDKLGLSKR DAKELVELFF EEIRRALENG EQVKLSGFGN DATA SEQUENCE FDLRDKNQRP GRNPKTGEDI PITARRVVTF RPGQKLKSRV ENASPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 L N 2.278 123.513 121.223 0.019 0.000 2.410 3 L HA 0.638 4.978 4.340 0.001 0.000 0.273 3 L C 0.778 177.668 176.870 0.033 0.000 1.152 3 L CA 1.434 56.292 54.840 0.030 0.000 0.855 3 L CB 0.644 42.731 42.059 0.047 0.000 1.129 3 L HN 1.138 nan 8.230 nan 0.000 0.463 4 T N 0.809 115.386 114.554 0.039 0.000 2.910 4 T HA 0.441 4.791 4.350 0.001 0.000 0.287 4 T C 0.878 175.625 174.700 0.077 0.000 1.050 4 T CA -0.746 61.375 62.100 0.035 0.000 1.011 4 T CB 1.188 70.068 68.868 0.020 0.000 1.195 4 T HN 0.610 nan 8.240 nan 0.000 0.540 5 K N 0.091 120.539 120.400 0.080 0.000 2.097 5 K HA -0.018 4.302 4.320 0.001 0.000 0.206 5 K C 2.554 179.217 176.600 0.104 0.000 1.049 5 K CA 1.254 57.626 56.287 0.142 0.000 0.933 5 K CB -0.626 31.955 32.500 0.135 0.000 0.717 5 K HN 0.679 nan 8.250 nan 0.000 0.442 6 A N 1.811 124.670 122.820 0.064 0.000 1.883 6 A HA -0.245 4.075 4.320 0.001 0.000 0.217 6 A C 1.969 179.587 177.584 0.057 0.000 1.186 6 A CA 1.684 53.748 52.037 0.045 0.000 0.624 6 A CB -0.469 18.545 19.000 0.023 0.000 0.822 6 A HN 0.310 nan 8.150 nan 0.000 0.444 7 E N -0.956 119.282 120.200 0.062 0.000 2.110 7 E HA -0.172 4.178 4.350 0.001 0.000 0.193 7 E C 2.111 178.781 176.600 0.116 0.000 0.988 7 E CA 1.400 57.844 56.400 0.073 0.000 0.804 7 E CB -0.218 29.513 29.700 0.051 0.000 0.745 7 E HN 0.673 nan 8.360 nan 0.000 0.458 8 M N -0.004 119.671 119.600 0.126 0.000 2.175 8 M HA -0.139 4.341 4.480 0.001 0.000 0.264 8 M C 2.428 178.822 176.300 0.156 0.000 1.063 8 M CA 0.983 56.379 55.300 0.159 0.000 1.119 8 M CB 0.027 32.721 32.600 0.157 0.000 1.377 8 M HN -0.016 nan 8.290 nan 0.000 0.415 9 S N 0.142 115.912 115.700 0.116 0.000 2.348 9 S HA -0.181 4.290 4.470 0.001 0.000 0.221 9 S C 1.765 176.433 174.600 0.112 0.000 1.033 9 S CA 1.582 59.835 58.200 0.089 0.000 1.010 9 S CB -0.310 62.926 63.200 0.061 0.000 0.891 9 S HN 0.387 nan 8.310 nan 0.000 0.442 10 E N 0.528 120.793 120.200 0.108 0.000 2.118 10 E HA -0.177 4.173 4.350 0.001 0.000 0.195 10 E C 1.719 178.461 176.600 0.237 0.000 0.992 10 E CA 1.134 57.612 56.400 0.129 0.000 0.804 10 E CB -0.430 29.317 29.700 0.078 0.000 0.741 10 E HN 0.610 nan 8.360 nan 0.000 0.458 11 Y N 0.439 120.790 120.300 0.085 0.000 2.242 11 Y HA -0.079 4.472 4.550 0.002 0.000 0.291 11 Y C 1.784 177.720 175.900 0.060 0.000 1.137 11 Y CA 1.477 59.617 58.100 0.067 0.000 1.181 11 Y CB -0.268 38.211 38.460 0.032 0.000 0.989 11 Y HN 0.064 nan 8.280 nan 0.000 0.527 12 L N -1.329 119.834 121.223 -0.100 0.000 2.141 12 L HA -0.188 4.153 4.340 0.001 0.000 0.209 12 L C 2.319 179.123 176.870 -0.110 0.000 1.094 12 L CA 1.332 56.055 54.840 -0.195 0.000 0.763 12 L CB -0.745 41.267 42.059 -0.078 0.000 0.908 12 L HN 0.268 nan 8.230 nan 0.000 0.437 13 F N 1.366 121.245 119.950 -0.117 0.000 2.075 13 F HA -0.244 4.283 4.527 0.000 0.000 0.297 13 F C 2.216 177.961 175.800 -0.092 0.000 1.113 13 F CA 1.849 59.802 58.000 -0.079 0.000 1.218 13 F CB -0.174 38.806 39.000 -0.034 0.000 0.984 13 F HN 0.105 nan 8.300 nan 0.000 0.472 14 D N 0.329 120.725 120.400 -0.007 0.000 2.084 14 D HA -0.175 4.465 4.640 0.001 0.000 0.196 14 D C 2.111 178.281 176.300 -0.217 0.000 0.985 14 D CA 1.493 55.431 54.000 -0.103 0.000 0.826 14 D CB -0.519 40.336 40.800 0.091 0.000 0.978 14 D HN 0.179 nan 8.370 nan 0.000 0.456 15 K N 0.375 120.591 120.400 -0.306 0.000 2.097 15 K HA 0.037 4.358 4.320 0.001 0.000 0.205 15 K C 1.772 178.210 176.600 -0.271 0.000 1.050 15 K CA 0.809 56.894 56.287 -0.337 0.000 0.938 15 K CB -0.007 32.100 32.500 -0.655 0.000 0.718 15 K HN 0.124 nan 8.250 nan 0.000 0.442 16 L N -1.921 119.135 121.223 -0.277 0.000 2.858 16 L HA 0.341 4.682 4.340 0.001 0.000 0.251 16 L C 0.979 177.725 176.870 -0.207 0.000 1.149 16 L CA 0.208 54.922 54.840 -0.209 0.000 0.955 16 L CB 0.482 42.431 42.059 -0.184 0.000 1.289 16 L HN 0.410 nan 8.230 nan 0.000 0.542 17 G N 1.331 109.956 108.800 -0.292 0.000 2.168 17 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 17 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 17 G C 0.363 175.114 174.900 -0.250 0.000 0.977 17 G CA 0.050 44.941 45.100 -0.348 0.000 0.659 17 G HN 0.235 nan 8.290 nan 0.000 0.533 18 L N 1.557 122.686 121.223 -0.157 0.000 2.506 18 L HA 0.319 4.660 4.340 0.001 0.000 0.281 18 L C 1.661 178.572 176.870 0.069 0.000 1.228 18 L CA 0.420 55.233 54.840 -0.044 0.000 0.850 18 L CB 0.567 42.612 42.059 -0.024 0.000 1.110 18 L HN 0.520 nan 8.230 nan 0.000 0.496 19 S N 1.899 117.652 115.700 0.088 0.000 2.562 19 S HA 0.070 4.540 4.470 0.001 0.000 0.281 19 S C 0.794 175.510 174.600 0.193 0.000 1.333 19 S CA -0.632 57.667 58.200 0.166 0.000 1.052 19 S CB 0.868 64.120 63.200 0.085 0.000 0.884 19 S HN 0.597 nan 8.310 nan 0.000 0.506 20 K N 1.108 121.629 120.400 0.202 0.000 2.360 20 K HA -0.153 4.167 4.320 0.001 0.000 0.201 20 K C 2.202 178.819 176.600 0.029 0.000 1.046 20 K CA 1.144 57.460 56.287 0.047 0.000 0.940 20 K CB -0.146 32.268 32.500 -0.143 0.000 0.748 20 K HN 0.666 nan 8.250 nan 0.000 0.465 21 R N 1.035 121.559 120.500 0.039 0.000 2.066 21 R HA -0.090 4.251 4.340 0.001 0.000 0.224 21 R C 1.217 177.534 176.300 0.028 0.000 1.122 21 R CA 1.314 57.429 56.100 0.024 0.000 0.974 21 R CB 0.118 30.431 30.300 0.021 0.000 0.871 21 R HN 0.056 nan 8.270 nan 0.000 0.435 22 D N 0.766 121.185 120.400 0.033 0.000 2.144 22 D HA -0.081 4.559 4.640 0.001 0.000 0.200 22 D C 1.712 178.025 176.300 0.021 0.000 0.978 22 D CA 1.312 55.325 54.000 0.022 0.000 0.833 22 D CB -0.152 40.657 40.800 0.015 0.000 0.961 22 D HN 0.353 nan 8.370 nan 0.000 0.470 23 A N 1.278 124.121 122.820 0.037 0.000 1.858 23 A HA -0.236 4.085 4.320 0.001 0.000 0.216 23 A C 2.102 179.706 177.584 0.032 0.000 1.190 23 A CA 1.999 54.056 52.037 0.034 0.000 0.617 23 A CB -0.557 18.488 19.000 0.074 0.000 0.827 23 A HN 0.200 nan 8.150 nan 0.000 0.443 24 K N -0.305 120.117 120.400 0.037 0.000 2.063 24 K HA -0.228 4.092 4.320 0.001 0.000 0.208 24 K C 2.077 178.705 176.600 0.046 0.000 1.048 24 K CA 1.852 58.163 56.287 0.041 0.000 0.928 24 K CB -0.213 32.304 32.500 0.028 0.000 0.713 24 K HN 0.615 nan 8.250 nan 0.000 0.442 25 E N 0.129 120.350 120.200 0.034 0.000 2.106 25 E HA -0.186 4.165 4.350 0.001 0.000 0.192 25 E C 2.018 178.640 176.600 0.037 0.000 0.984 25 E CA 0.718 57.139 56.400 0.035 0.000 0.806 25 E CB 0.035 29.749 29.700 0.024 0.000 0.750 25 E HN 0.226 nan 8.360 nan 0.000 0.458 26 L N 0.351 121.588 121.223 0.023 0.000 2.056 26 L HA -0.134 4.206 4.340 0.001 0.000 0.207 26 L C 2.271 179.152 176.870 0.018 0.000 1.078 26 L CA 1.177 56.022 54.840 0.007 0.000 0.749 26 L CB -0.527 41.516 42.059 -0.027 0.000 0.901 26 L HN 0.026 nan 8.230 nan 0.000 0.433 27 V N -0.344 119.587 119.914 0.027 0.000 2.255 27 V HA -0.296 3.825 4.120 0.001 0.000 0.247 27 V C 2.613 178.809 176.094 0.170 0.000 1.051 27 V CA 1.886 64.221 62.300 0.059 0.000 1.018 27 V CB -0.637 31.261 31.823 0.125 0.000 0.641 27 V HN 0.503 nan 8.190 nan 0.000 0.445 28 E N 0.363 120.668 120.200 0.175 0.000 2.058 28 E HA -0.247 4.104 4.350 0.001 0.000 0.194 28 E C 1.949 178.638 176.600 0.147 0.000 0.997 28 E CA 1.581 58.099 56.400 0.196 0.000 0.801 28 E CB -0.579 29.193 29.700 0.119 0.000 0.746 28 E HN 0.390 nan 8.360 nan 0.000 0.450 29 L N -0.048 121.232 121.223 0.094 0.000 2.079 29 L HA -0.064 4.276 4.340 0.001 0.000 0.210 29 L C 2.176 179.085 176.870 0.064 0.000 1.081 29 L CA 1.685 56.563 54.840 0.064 0.000 0.752 29 L CB -0.764 41.323 42.059 0.046 0.000 0.896 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 F N -0.536 119.334 119.950 -0.134 0.000 2.069 30 F HA -0.281 4.246 4.527 0.000 0.000 0.298 30 F C 2.006 177.647 175.800 -0.266 0.000 1.113 30 F CA 1.748 59.591 58.000 -0.262 0.000 1.214 30 F CB -0.658 38.069 39.000 -0.454 0.000 0.978 30 F HN 0.074 nan 8.300 nan 0.000 0.474 31 F N 0.794 120.636 119.950 -0.179 0.000 2.186 31 F HA -0.071 4.457 4.527 0.001 0.000 0.299 31 F C 2.514 178.160 175.800 -0.256 0.000 1.090 31 F CA 1.495 59.291 58.000 -0.339 0.000 1.307 31 F CB -1.189 37.719 39.000 -0.153 0.000 1.019 31 F HN 0.056 nan 8.300 nan 0.000 0.489 32 E N 0.785 121.006 120.200 0.035 0.000 2.077 32 E HA -0.236 4.114 4.350 0.001 0.000 0.193 32 E C 2.006 178.569 176.600 -0.061 0.000 0.989 32 E CA 1.464 57.859 56.400 -0.008 0.000 0.800 32 E CB -0.251 29.458 29.700 0.015 0.000 0.746 32 E HN 0.214 nan 8.360 nan 0.000 0.452 33 E N 0.004 120.154 120.200 -0.083 0.000 2.153 33 E HA -0.093 4.258 4.350 0.001 0.000 0.194 33 E C 1.966 178.485 176.600 -0.136 0.000 0.988 33 E CA 1.197 57.544 56.400 -0.088 0.000 0.811 33 E CB -0.256 29.404 29.700 -0.066 0.000 0.746 33 E HN 0.459 nan 8.360 nan 0.000 0.466 34 I N -0.234 120.192 120.570 -0.240 0.000 2.286 34 I HA -0.222 3.948 4.170 0.001 0.000 0.245 34 I C 2.409 178.401 176.117 -0.208 0.000 1.104 34 I CA 0.865 61.995 61.300 -0.284 0.000 1.397 34 I CB -0.192 37.504 38.000 -0.507 0.000 1.072 34 I HN 0.036 nan 8.210 nan 0.000 0.417 35 R N 0.567 120.965 120.500 -0.170 0.000 2.081 35 R HA -0.138 4.203 4.340 0.001 0.000 0.235 35 R C 2.471 178.726 176.300 -0.073 0.000 1.131 35 R CA 1.306 57.337 56.100 -0.115 0.000 0.960 35 R CB -0.289 29.962 30.300 -0.082 0.000 0.856 35 R HN 0.359 nan 8.270 nan 0.000 0.436 36 R N 0.304 120.767 120.500 -0.063 0.000 2.080 36 R HA -0.137 4.203 4.340 0.001 0.000 0.236 36 R C 2.402 178.683 176.300 -0.032 0.000 1.137 36 R CA 1.576 57.653 56.100 -0.039 0.000 0.943 36 R CB -0.534 29.747 30.300 -0.032 0.000 0.846 36 R HN 0.215 nan 8.270 nan 0.000 0.431 37 A N 1.427 124.223 122.820 -0.039 0.000 1.865 37 A HA -0.164 4.156 4.320 0.001 0.000 0.217 37 A C 2.253 179.831 177.584 -0.010 0.000 1.191 37 A CA 1.379 53.403 52.037 -0.021 0.000 0.623 37 A CB -0.677 18.311 19.000 -0.020 0.000 0.826 37 A HN 0.197 nan 8.150 nan 0.000 0.444 38 L N -0.869 120.340 121.223 -0.023 0.000 2.083 38 L HA -0.188 4.153 4.340 0.001 0.000 0.209 38 L C 2.643 179.512 176.870 -0.002 0.000 1.083 38 L CA 1.696 56.535 54.840 -0.002 0.000 0.752 38 L CB -0.472 41.577 42.059 -0.017 0.000 0.899 38 L HN 0.632 nan 8.230 nan 0.000 0.433 39 E N 0.608 120.799 120.200 -0.015 0.000 2.204 39 E HA -0.258 4.093 4.350 0.001 0.000 0.195 39 E C 1.276 177.875 176.600 -0.003 0.000 0.990 39 E CA 1.063 57.457 56.400 -0.010 0.000 0.821 39 E CB 0.071 29.761 29.700 -0.017 0.000 0.750 39 E HN 0.338 nan 8.360 nan 0.000 0.477 40 N N -0.579 118.120 118.700 -0.002 0.000 2.327 40 N HA 0.086 4.827 4.740 0.001 0.000 0.231 40 N C 0.228 175.743 175.510 0.008 0.000 1.130 40 N CA 0.743 53.795 53.050 0.002 0.000 0.845 40 N CB 0.499 38.986 38.487 0.001 0.000 1.073 40 N HN 0.282 nan 8.380 nan 0.000 0.496 41 G N 0.351 109.158 108.800 0.012 0.000 2.187 41 G HA2 -0.341 3.619 3.960 0.001 0.000 0.261 41 G HA3 -0.341 3.619 3.960 0.001 0.000 0.261 41 G C -0.033 174.881 174.900 0.024 0.000 1.000 41 G CA 0.666 45.776 45.100 0.018 0.000 0.718 41 G HN 0.592 nan 8.290 nan 0.000 0.519 42 E N -0.031 120.184 120.200 0.024 0.000 2.231 42 E HA 0.507 4.857 4.350 0.001 0.000 0.277 42 E C 0.478 177.108 176.600 0.050 0.000 0.999 42 E CA -0.776 55.643 56.400 0.032 0.000 0.827 42 E CB 0.549 30.264 29.700 0.024 0.000 1.101 42 E HN 0.381 nan 8.360 nan 0.000 0.393 43 Q N 2.485 122.320 119.800 0.059 0.000 2.354 43 Q HA 0.278 4.618 4.340 0.001 0.000 0.244 43 Q C -1.310 174.754 176.000 0.106 0.000 0.969 43 Q CA -0.532 55.324 55.803 0.087 0.000 0.885 43 Q CB 1.172 29.952 28.738 0.070 0.000 1.241 43 Q HN 0.384 nan 8.270 nan 0.000 0.461 44 V N 4.302 124.319 119.914 0.173 0.000 2.376 44 V HA 0.352 4.473 4.120 0.001 0.000 0.287 44 V C -0.831 175.414 176.094 0.251 0.000 1.015 44 V CA -0.697 61.726 62.300 0.205 0.000 0.834 44 V CB 1.473 33.441 31.823 0.242 0.000 1.001 44 V HN 0.723 nan 8.190 nan 0.000 0.428 45 K N 6.153 126.660 120.400 0.178 0.000 2.367 45 K HA 0.622 4.942 4.320 0.001 0.000 0.263 45 K C -1.155 175.555 176.600 0.182 0.000 1.000 45 K CA -0.489 55.894 56.287 0.159 0.000 0.891 45 K CB 1.969 34.525 32.500 0.093 0.000 1.117 45 K HN 0.530 nan 8.250 nan 0.000 0.443 46 L N 2.506 123.878 121.223 0.249 0.000 2.335 46 L HA 0.201 4.541 4.340 0.001 0.000 0.268 46 L C 0.452 177.467 176.870 0.243 0.000 1.037 46 L CA -0.625 54.373 54.840 0.264 0.000 0.895 46 L CB 1.330 43.608 42.059 0.365 0.000 1.266 46 L HN 0.585 nan 8.230 nan 0.000 0.439 47 S N 1.929 117.725 115.700 0.160 0.000 2.558 47 S HA 0.243 4.714 4.470 0.001 0.000 0.291 47 S C 1.376 176.071 174.600 0.158 0.000 1.306 47 S CA 1.083 59.358 58.200 0.126 0.000 1.056 47 S CB 0.489 63.740 63.200 0.086 0.000 0.836 47 S HN 1.016 nan 8.310 nan 0.000 0.504 48 G N 3.263 112.144 108.800 0.135 0.000 2.234 48 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 48 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 48 G C 0.305 175.351 174.900 0.243 0.000 0.987 48 G CA 0.644 45.834 45.100 0.150 0.000 0.625 48 G HN 0.777 nan 8.290 nan 0.000 0.532 49 F N 0.434 120.445 119.950 0.101 0.000 2.009 49 F HA 0.574 5.103 4.527 0.003 0.000 0.228 49 F C 1.334 177.227 175.800 0.156 0.000 1.168 49 F CA 2.013 60.110 58.000 0.162 0.000 1.286 49 F CB 0.625 39.757 39.000 0.220 0.000 1.725 49 F HN 0.742 nan 8.300 nan 0.000 0.418 50 G N 0.070 109.043 108.800 0.288 0.000 2.340 50 G HA2 0.277 4.237 3.960 0.001 0.000 0.299 50 G HA3 0.277 4.237 3.960 0.001 0.000 0.299 50 G C -2.261 172.622 174.900 -0.029 0.000 1.291 50 G CA -0.897 44.128 45.100 -0.124 0.000 0.841 50 G HN 0.177 nan 8.290 nan 0.000 0.500 51 N N -0.506 117.968 118.700 -0.376 0.000 2.321 51 N HA 0.625 5.366 4.740 0.001 0.000 0.299 51 N C -1.564 173.832 175.510 -0.190 0.000 1.048 51 N CA -0.395 52.567 53.050 -0.146 0.000 0.836 51 N CB 1.711 40.133 38.487 -0.108 0.000 1.269 51 N HN 0.286 nan 8.380 nan 0.000 0.486 52 F N 1.011 121.085 119.950 0.207 0.000 2.334 52 F HA 0.302 4.829 4.527 0.001 0.000 0.367 52 F C 0.366 176.228 175.800 0.104 0.000 1.115 52 F CA -0.561 57.569 58.000 0.216 0.000 1.116 52 F CB 0.909 40.034 39.000 0.208 0.000 1.230 52 F HN 0.134 nan 8.300 nan 0.000 0.484 53 D N 3.891 124.408 120.400 0.196 0.000 2.228 53 D HA 0.495 5.136 4.640 0.001 0.000 0.247 53 D C -0.330 176.036 176.300 0.111 0.000 0.995 53 D CA -0.358 53.712 54.000 0.117 0.000 0.903 53 D CB 2.544 43.371 40.800 0.046 0.000 1.205 53 D HN 0.303 nan 8.370 nan 0.000 0.459 54 L N 1.408 122.679 121.223 0.080 0.000 2.309 54 L HA 0.528 4.869 4.340 0.001 0.000 0.282 54 L C 0.390 177.286 176.870 0.044 0.000 1.036 54 L CA -0.598 54.280 54.840 0.064 0.000 0.806 54 L CB 1.180 43.271 42.059 0.053 0.000 1.220 54 L HN 0.061 nan 8.230 nan 0.000 0.429 55 R N 1.345 121.869 120.500 0.039 0.000 2.628 55 R HA 0.405 4.745 4.340 0.001 0.000 0.288 55 R C -1.645 174.669 176.300 0.024 0.000 0.980 55 R CA -1.005 55.112 56.100 0.028 0.000 0.891 55 R CB 2.268 32.584 30.300 0.025 0.000 1.188 55 R HN 0.491 nan 8.270 nan 0.000 0.450 56 D N 2.468 122.879 120.400 0.018 0.000 2.232 56 D HA 0.219 4.859 4.640 0.001 0.000 0.242 56 D C -0.482 175.826 176.300 0.013 0.000 1.093 56 D CA -0.208 53.801 54.000 0.015 0.000 0.845 56 D CB 1.109 41.916 40.800 0.013 0.000 1.124 56 D HN -0.108 nan 8.370 nan 0.000 0.467 57 K N 2.189 122.596 120.400 0.013 0.000 2.207 57 K HA 0.453 4.773 4.320 0.001 0.000 0.255 57 K C -0.320 176.285 176.600 0.009 0.000 0.941 57 K CA -0.864 55.430 56.287 0.011 0.000 0.825 57 K CB 1.466 33.973 32.500 0.012 0.000 1.119 57 K HN 0.329 nan 8.250 nan 0.000 0.430 58 N N 1.723 120.428 118.700 0.007 0.000 2.487 58 N HA 0.067 4.807 4.740 0.001 0.000 0.292 58 N C -0.035 175.478 175.510 0.006 0.000 1.108 58 N CA -0.490 52.564 53.050 0.006 0.000 0.956 58 N CB 1.194 39.684 38.487 0.005 0.000 1.176 58 N HN 0.433 nan 8.380 nan 0.000 0.484 59 Q N 1.439 121.242 119.800 0.005 0.000 2.326 59 Q HA -0.085 4.255 4.340 0.001 0.000 0.314 59 Q C -0.335 175.667 176.000 0.004 0.000 1.091 59 Q CA 0.630 56.436 55.803 0.005 0.000 0.974 59 Q CB 0.551 29.291 28.738 0.004 0.000 1.220 59 Q HN 0.602 nan 8.270 nan 0.000 0.398 60 R N 2.853 123.355 120.500 0.004 0.000 2.764 60 R HA 0.623 4.963 4.340 0.001 0.000 0.270 60 R C -2.906 173.396 176.300 0.003 0.000 1.014 60 R CA -2.137 53.965 56.100 0.004 0.000 0.904 60 R CB 1.084 31.387 30.300 0.004 0.000 1.236 60 R HN 0.408 nan 8.270 nan 0.000 0.466 61 P HA 0.124 nan 4.420 nan 0.000 0.267 61 P C -0.597 176.704 177.300 0.003 0.000 1.205 61 P CA 0.289 63.391 63.100 0.003 0.000 0.765 61 P CB 1.359 33.061 31.700 0.002 0.000 0.828 62 G N 2.798 111.600 108.800 0.003 0.000 3.166 62 G HA2 0.867 4.827 3.960 0.001 0.000 0.267 62 G HA3 0.867 4.827 3.960 0.001 0.000 0.267 62 G C -0.839 174.062 174.900 0.002 0.000 1.256 62 G CA -0.954 44.148 45.100 0.003 0.000 0.859 62 G HN 0.798 nan 8.290 nan 0.000 0.590 63 R N -1.543 118.958 120.500 0.002 0.000 3.110 63 R HA 0.205 4.545 4.340 0.001 0.000 0.287 63 R C -1.974 174.327 176.300 0.002 0.000 0.969 63 R CA -0.914 55.187 56.100 0.002 0.000 0.828 63 R CB 0.415 30.716 30.300 0.002 0.000 1.354 63 R HN 0.517 nan 8.270 nan 0.000 0.524 64 N N 1.237 119.937 118.700 0.001 0.000 2.408 64 N HA 0.206 4.946 4.740 0.001 0.000 0.257 64 N C -1.894 173.617 175.510 0.001 0.000 1.064 64 N CA -1.831 51.220 53.050 0.001 0.000 0.952 64 N CB 1.327 39.815 38.487 0.001 0.000 1.093 64 N HN 0.358 nan 8.380 nan 0.000 0.490 65 P HA -0.161 nan 4.420 nan 0.000 0.216 65 P C 1.090 178.391 177.300 0.001 0.000 1.150 65 P CA 1.430 64.531 63.100 0.001 0.000 0.843 65 P CB 0.442 32.143 31.700 0.002 0.000 0.787 66 K N -0.791 119.610 120.400 0.001 0.000 1.991 66 K HA -0.092 4.229 4.320 0.001 0.000 0.208 66 K C 2.154 178.754 176.600 0.001 0.000 1.038 66 K CA 2.119 58.406 56.287 0.001 0.000 0.943 66 K CB -0.779 31.721 32.500 0.000 0.000 0.736 66 K HN 0.131 nan 8.250 nan 0.000 0.440 67 T N -2.953 111.601 114.554 0.001 0.000 2.612 67 T HA 0.061 4.411 4.350 0.001 0.000 0.259 67 T C 1.568 176.269 174.700 0.001 0.000 1.065 67 T CA 1.517 63.617 62.100 0.000 0.000 1.167 67 T CB -0.364 68.504 68.868 0.000 0.000 0.863 67 T HN 0.495 nan 8.240 nan 0.000 0.407 68 G N 0.698 109.498 108.800 0.001 0.000 2.370 68 G HA2 -0.132 3.828 3.960 0.001 0.000 0.174 68 G HA3 -0.132 3.828 3.960 0.001 0.000 0.174 68 G C -0.105 174.796 174.900 0.001 0.000 1.002 68 G CA 0.187 45.288 45.100 0.001 0.000 0.730 68 G HN 0.912 nan 8.290 nan 0.000 0.497 69 E N 1.580 121.781 120.200 0.001 0.000 2.614 69 E HA 0.182 4.532 4.350 0.001 0.000 0.245 69 E C -0.660 175.941 176.600 0.001 0.000 1.039 69 E CA -0.175 56.225 56.400 0.001 0.000 0.948 69 E CB -0.039 29.661 29.700 0.001 0.000 0.937 69 E HN 0.226 nan 8.360 nan 0.000 0.498 70 D N 5.022 125.423 120.400 0.001 0.000 2.383 70 D HA 0.015 4.655 4.640 0.001 0.000 0.275 70 D C -0.479 175.822 176.300 0.001 0.000 1.344 70 D CA 0.448 54.449 54.000 0.001 0.000 0.984 70 D CB 0.147 40.948 40.800 0.001 0.000 1.104 70 D HN 0.301 nan 8.370 nan 0.000 0.524 71 I N 5.030 125.601 120.570 0.002 0.000 2.433 71 I HA 0.306 4.476 4.170 0.001 0.000 0.292 71 I C -2.041 174.077 176.117 0.002 0.000 1.001 71 I CA -2.749 58.552 61.300 0.002 0.000 1.119 71 I CB 1.665 39.666 38.000 0.002 0.000 1.289 71 I HN 0.134 nan 8.210 nan 0.000 0.438 72 P HA 0.287 nan 4.420 nan 0.000 0.274 72 P C -0.571 176.731 177.300 0.003 0.000 1.237 72 P CA -0.254 62.848 63.100 0.003 0.000 0.793 72 P CB 1.299 33.000 31.700 0.002 0.000 0.977 73 I N 1.783 122.355 120.570 0.004 0.000 2.307 73 I HA 0.111 4.281 4.170 0.001 0.000 0.287 73 I C 1.206 177.326 176.117 0.005 0.000 1.054 73 I CA -0.466 60.836 61.300 0.004 0.000 1.218 73 I CB 0.672 38.675 38.000 0.005 0.000 1.398 73 I HN 0.358 nan 8.210 nan 0.000 0.475 74 T N 3.234 117.791 114.554 0.005 0.000 2.906 74 T HA 0.211 4.561 4.350 0.001 0.000 0.329 74 T C 0.583 175.286 174.700 0.006 0.000 1.091 74 T CA -0.823 61.280 62.100 0.005 0.000 1.127 74 T CB 0.691 69.561 68.868 0.004 0.000 1.035 74 T HN 0.603 nan 8.240 nan 0.000 0.547 75 A N 3.117 125.940 122.820 0.006 0.000 2.425 75 A HA 0.608 4.928 4.320 0.001 0.000 0.242 75 A C 0.732 178.321 177.584 0.008 0.000 1.077 75 A CA -0.634 51.407 52.037 0.007 0.000 0.781 75 A CB 0.062 19.066 19.000 0.006 0.000 1.020 75 A HN 1.207 nan 8.150 nan 0.000 0.494 76 R N 0.158 120.664 120.500 0.009 0.000 2.728 76 R HA 0.532 4.872 4.340 0.001 0.000 0.274 76 R C -1.080 175.228 176.300 0.014 0.000 1.032 76 R CA -0.941 55.165 56.100 0.011 0.000 0.866 76 R CB 1.025 31.331 30.300 0.011 0.000 1.263 76 R HN 0.734 nan 8.270 nan 0.000 0.475 77 R N 1.786 122.295 120.500 0.015 0.000 2.265 77 R HA 0.482 4.822 4.340 0.001 0.000 0.328 77 R C -0.665 175.650 176.300 0.025 0.000 0.969 77 R CA -0.585 55.527 56.100 0.020 0.000 0.832 77 R CB 1.574 31.886 30.300 0.018 0.000 1.139 77 R HN 0.566 nan 8.270 nan 0.000 0.457 78 V N 1.602 121.535 119.914 0.032 0.000 2.815 78 V HA 0.608 4.729 4.120 0.001 0.000 0.314 78 V C -0.354 175.776 176.094 0.060 0.000 1.064 78 V CA -0.908 61.416 62.300 0.041 0.000 0.952 78 V CB 1.928 33.774 31.823 0.039 0.000 1.020 78 V HN 0.420 nan 8.190 nan 0.000 0.439 79 V N 3.518 123.479 119.914 0.078 0.000 2.465 79 V HA 0.649 4.769 4.120 0.001 0.000 0.279 79 V C 0.690 176.876 176.094 0.153 0.000 1.045 79 V CA 0.531 62.906 62.300 0.125 0.000 0.938 79 V CB 1.231 33.135 31.823 0.135 0.000 0.986 79 V HN 1.274 nan 8.190 nan 0.000 0.467 80 T N 1.770 116.429 114.554 0.175 0.000 2.916 80 T HA 0.763 5.114 4.350 0.001 0.000 0.292 80 T C -1.086 173.742 174.700 0.213 0.000 1.064 80 T CA -0.644 61.552 62.100 0.160 0.000 1.011 80 T CB 2.069 70.982 68.868 0.076 0.000 1.152 80 T HN 0.373 nan 8.240 nan 0.000 0.510 81 F N 1.334 121.263 119.950 -0.035 0.000 2.529 81 F HA 0.679 5.204 4.527 -0.003 0.000 0.320 81 F C -0.684 175.004 175.800 -0.186 0.000 1.118 81 F CA -1.187 56.679 58.000 -0.223 0.000 0.915 81 F CB 1.671 40.492 39.000 -0.298 0.000 1.161 81 F HN 0.461 nan 8.300 nan 0.000 0.445 82 R N 7.031 126.955 120.500 -0.960 0.000 2.312 82 R HA 0.338 4.678 4.340 0.001 0.000 0.310 82 R C -2.825 172.797 176.300 -1.129 0.000 1.064 82 R CA -2.219 53.434 56.100 -0.746 0.000 0.983 82 R CB 0.773 30.832 30.300 -0.402 0.000 1.139 82 R HN 0.421 nan 8.270 nan 0.000 0.536 83 P HA -0.011 nan 4.420 nan 0.000 0.266 83 P C 0.448 177.490 177.300 -0.430 0.000 1.195 83 P CA 0.099 62.740 63.100 -0.764 0.000 0.768 83 P CB 0.856 32.381 31.700 -0.292 0.000 0.838 84 G N 1.846 110.457 108.800 -0.316 0.000 2.616 84 G HA2 0.014 3.974 3.960 0.001 0.000 0.268 84 G HA3 0.014 3.974 3.960 0.001 0.000 0.268 84 G C 0.829 175.655 174.900 -0.122 0.000 1.213 84 G CA -0.093 44.901 45.100 -0.176 0.000 0.926 84 G HN 0.415 nan 8.290 nan 0.000 0.523 85 Q N -0.337 119.415 119.800 -0.080 0.000 2.079 85 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 85 Q C 2.409 178.386 176.000 -0.039 0.000 0.974 85 Q CA 1.897 57.665 55.803 -0.057 0.000 0.840 85 Q CB -0.251 28.462 28.738 -0.041 0.000 0.898 85 Q HN 0.682 nan 8.270 nan 0.000 0.430 86 K N -0.596 119.790 120.400 -0.024 0.000 2.009 86 K HA -0.189 4.131 4.320 0.001 0.000 0.210 86 K C 1.917 178.512 176.600 -0.008 0.000 1.049 86 K CA 1.568 57.853 56.287 -0.003 0.000 0.929 86 K CB -0.410 32.103 32.500 0.021 0.000 0.714 86 K HN 0.292 nan 8.250 nan 0.000 0.440 87 L N 1.583 122.789 121.223 -0.029 0.000 2.083 87 L HA -0.133 4.207 4.340 0.001 0.000 0.209 87 L C 1.857 178.694 176.870 -0.055 0.000 1.083 87 L CA 1.783 56.593 54.840 -0.051 0.000 0.752 87 L CB -0.302 41.662 42.059 -0.158 0.000 0.899 87 L HN 0.106 nan 8.230 nan 0.000 0.433 88 K N -0.942 119.418 120.400 -0.066 0.000 2.057 88 K HA -0.104 4.216 4.320 0.001 0.000 0.207 88 K C 2.091 178.672 176.600 -0.031 0.000 1.049 88 K CA 1.539 57.794 56.287 -0.054 0.000 0.931 88 K CB -0.162 32.300 32.500 -0.064 0.000 0.714 88 K HN 0.334 nan 8.250 nan 0.000 0.440 89 S N 0.707 116.392 115.700 -0.025 0.000 2.382 89 S HA -0.088 4.383 4.470 0.001 0.000 0.228 89 S C 1.726 176.322 174.600 -0.006 0.000 1.027 89 S CA 1.046 59.238 58.200 -0.014 0.000 0.991 89 S CB -0.103 63.091 63.200 -0.009 0.000 0.823 89 S HN 0.282 nan 8.310 nan 0.000 0.469 90 R N 0.700 121.199 120.500 -0.002 0.000 2.148 90 R HA -0.036 4.304 4.340 0.001 0.000 0.227 90 R C 1.938 178.241 176.300 0.005 0.000 1.103 90 R CA 1.465 57.569 56.100 0.007 0.000 0.983 90 R CB -0.267 30.044 30.300 0.019 0.000 0.874 90 R HN 0.496 nan 8.270 nan 0.000 0.451 91 V N -1.355 118.558 119.914 -0.001 0.000 3.528 91 V HA 0.072 4.193 4.120 0.001 0.000 0.294 91 V C 1.766 177.859 176.094 -0.003 0.000 1.404 91 V CA 0.263 62.563 62.300 0.000 0.000 1.065 91 V CB 0.325 32.148 31.823 -0.000 0.000 0.904 91 V HN 0.243 nan 8.190 nan 0.000 0.435 92 E N 1.634 121.831 120.200 -0.006 0.000 2.077 92 E HA -0.299 4.051 4.350 0.001 0.000 0.193 92 E C 1.630 178.228 176.600 -0.004 0.000 0.989 92 E CA 2.034 58.429 56.400 -0.007 0.000 0.800 92 E CB -0.465 29.229 29.700 -0.010 0.000 0.746 92 E HN 0.754 nan 8.360 nan 0.000 0.452 93 N N 0.328 119.027 118.700 -0.002 0.000 2.251 93 N HA 0.191 4.931 4.740 0.001 0.000 0.217 93 N C 0.081 175.592 175.510 0.001 0.000 1.124 93 N CA -0.118 52.931 53.050 -0.000 0.000 0.843 93 N CB 0.417 38.904 38.487 -0.000 0.000 1.024 93 N HN 0.231 nan 8.380 nan 0.000 0.501 94 A N 0.617 123.438 122.820 0.002 0.000 2.281 94 A HA 0.413 4.733 4.320 0.001 0.000 0.271 94 A C 0.127 177.712 177.584 0.003 0.000 1.196 94 A CA 0.016 52.055 52.037 0.004 0.000 0.807 94 A CB 0.261 19.264 19.000 0.006 0.000 1.138 94 A HN 0.358 nan 8.150 nan 0.000 0.506 95 S N -0.786 114.916 115.700 0.004 0.000 2.592 95 S HA 0.545 5.016 4.470 0.001 0.000 0.275 95 S C -3.130 171.472 174.600 0.004 0.000 1.169 95 S CA -1.094 57.108 58.200 0.003 0.000 0.958 95 S CB 0.540 63.741 63.200 0.003 0.000 1.095 95 S HN 0.523 nan 8.310 nan 0.000 0.471 96 P HA 0.284 nan 4.420 nan 0.000 0.253 96 P C 0.248 177.550 177.300 0.004 0.000 1.159 96 P CA 0.529 63.632 63.100 0.005 0.000 0.779 96 P CB -0.107 31.595 31.700 0.004 0.000 0.745 97 K N 0.000 120.403 120.400 0.004 0.000 2.780 97 K HA 0.000 4.320 4.320 0.001 0.000 0.191 97 K CA 0.000 56.289 56.287 0.004 0.000 0.838 97 K CB 0.000 32.502 32.500 0.003 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543