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 1utu_1_B DATA FIRST_RESID 10 DATA SEQUENCE DLSRDECKRI LRKLELEAYA GVISALRAQG DLTKEKKDLL GELSKVLSIS DATA SEQUENCE TERHRAEVRR AVNDERLTTI AHNMSGPNSS SEWSIEGRRL VPLMPR 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.301 176.300 0.001 0.000 2.045 10 D CA 0.000 54.001 54.000 0.001 0.000 0.868 10 D CB 0.000 40.801 40.800 0.001 0.000 0.688 11 L N 0.975 122.198 121.223 0.002 0.000 2.342 11 L HA 0.771 5.109 4.340 -0.003 0.000 0.271 11 L C 0.855 177.726 176.870 0.002 0.000 1.008 11 L CA -0.934 53.907 54.840 0.002 0.000 0.818 11 L CB 2.106 44.166 42.059 0.002 0.000 1.296 11 L HN 0.573 nan 8.230 nan 0.000 0.427 12 S N 1.130 116.831 115.700 0.001 0.000 2.632 12 S HA 0.221 4.689 4.470 -0.003 0.000 0.267 12 S C 1.104 175.705 174.600 0.001 0.000 1.276 12 S CA -0.295 57.906 58.200 0.001 0.000 0.998 12 S CB 1.259 64.460 63.200 0.001 0.000 0.953 12 S HN 0.712 nan 8.310 nan 0.000 0.547 13 R N 1.123 121.623 120.500 0.001 0.000 2.105 13 R HA -0.111 4.227 4.340 -0.003 0.000 0.239 13 R C 1.083 177.384 176.300 0.001 0.000 1.135 13 R CA 2.209 58.310 56.100 0.001 0.000 0.967 13 R CB -0.375 29.925 30.300 0.001 0.000 0.861 13 R HN 0.709 nan 8.270 nan 0.000 0.442 14 D N 0.123 120.523 120.400 0.001 0.000 2.097 14 D HA -0.213 4.425 4.640 -0.003 0.000 0.195 14 D C 1.654 177.955 176.300 0.001 0.000 0.989 14 D CA 1.327 55.328 54.000 0.001 0.000 0.827 14 D CB -0.262 40.539 40.800 0.001 0.000 0.966 14 D HN 0.451 nan 8.370 nan 0.000 0.456 15 E N 0.322 120.523 120.200 0.002 0.000 2.085 15 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 15 E C 2.111 178.713 176.600 0.003 0.000 0.994 15 E CA 1.078 57.479 56.400 0.002 0.000 0.801 15 E CB 0.015 29.716 29.700 0.002 0.000 0.743 15 E HN 0.159 nan 8.360 nan 0.000 0.453 16 C N 0.848 120.150 119.300 0.003 0.000 2.413 16 C HA -0.121 4.337 4.460 -0.003 0.000 0.276 16 C C 2.611 177.603 174.990 0.003 0.000 1.248 16 C CA 1.166 60.186 59.018 0.003 0.000 1.742 16 C CB -0.821 26.920 27.740 0.003 0.000 2.017 16 C HN 0.497 nan 8.230 nan 0.000 0.481 17 K N 0.485 120.886 120.400 0.003 0.000 2.057 17 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 17 K C 2.305 178.907 176.600 0.003 0.000 1.049 17 K CA 1.356 57.645 56.287 0.002 0.000 0.931 17 K CB -0.168 32.333 32.500 0.001 0.000 0.714 17 K HN 0.471 nan 8.250 nan 0.000 0.440 18 R N 0.206 120.708 120.500 0.003 0.000 2.092 18 R HA -0.028 4.310 4.340 -0.003 0.000 0.231 18 R C 2.380 178.683 176.300 0.005 0.000 1.119 18 R CA 1.399 57.501 56.100 0.004 0.000 0.970 18 R CB -0.265 30.037 30.300 0.003 0.000 0.864 18 R HN 0.256 nan 8.270 nan 0.000 0.440 19 I N 0.761 121.334 120.570 0.005 0.000 2.226 19 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 19 I C 2.362 178.484 176.117 0.009 0.000 1.100 19 I CA 0.803 62.108 61.300 0.007 0.000 1.374 19 I CB -0.273 37.731 38.000 0.006 0.000 1.057 19 I HN 0.133 nan 8.210 nan 0.000 0.413 20 L N 1.110 122.337 121.223 0.008 0.000 2.042 20 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 20 L C 2.574 179.450 176.870 0.010 0.000 1.076 20 L CA 1.865 56.710 54.840 0.009 0.000 0.749 20 L CB -0.664 41.399 42.059 0.007 0.000 0.893 20 L HN 0.061 nan 8.230 nan 0.000 0.432 21 R N 0.448 120.953 120.500 0.008 0.000 2.083 21 R HA -0.207 4.131 4.340 -0.003 0.000 0.237 21 R C 2.416 178.724 176.300 0.013 0.000 1.137 21 R CA 2.165 58.270 56.100 0.008 0.000 0.951 21 R CB -0.680 29.623 30.300 0.004 0.000 0.851 21 R HN 0.538 nan 8.270 nan 0.000 0.434 22 K N 0.032 120.440 120.400 0.013 0.000 2.032 22 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 22 K C 2.032 178.646 176.600 0.023 0.000 1.048 22 K CA 1.825 58.121 56.287 0.017 0.000 0.927 22 K CB -0.247 32.261 32.500 0.012 0.000 0.712 22 K HN 0.240 nan 8.250 nan 0.000 0.441 23 L N 0.815 122.051 121.223 0.021 0.000 2.046 23 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 23 L C 2.379 179.272 176.870 0.038 0.000 1.077 23 L CA 1.490 56.345 54.840 0.026 0.000 0.747 23 L CB -0.418 41.654 42.059 0.021 0.000 0.896 23 L HN 0.297 nan 8.230 nan 0.000 0.432 24 E N 0.222 120.443 120.200 0.036 0.000 2.051 24 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 24 E C 2.335 178.978 176.600 0.071 0.000 0.991 24 E CA 1.173 57.601 56.400 0.046 0.000 0.799 24 E CB -0.194 29.520 29.700 0.023 0.000 0.748 24 E HN 0.450 nan 8.360 nan 0.000 0.449 25 L N 1.062 122.320 121.223 0.057 0.000 2.017 25 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 25 L C 2.407 179.337 176.870 0.101 0.000 1.073 25 L CA 1.251 56.138 54.840 0.078 0.000 0.745 25 L CB -0.496 41.592 42.059 0.048 0.000 0.894 25 L HN 0.126 nan 8.230 nan 0.000 0.432 26 E N 0.401 120.641 120.200 0.067 0.000 2.110 26 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 26 E C 2.314 178.951 176.600 0.062 0.000 0.988 26 E CA 1.159 57.590 56.400 0.053 0.000 0.804 26 E CB -0.185 29.534 29.700 0.032 0.000 0.745 26 E HN 0.511 nan 8.360 nan 0.000 0.458 27 A N 0.996 123.862 122.820 0.077 0.000 1.902 27 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 27 A C 2.045 179.696 177.584 0.112 0.000 1.181 27 A CA 1.350 53.434 52.037 0.079 0.000 0.623 27 A CB -0.748 18.302 19.000 0.083 0.000 0.818 27 A HN 0.342 nan 8.150 nan 0.000 0.443 28 Y N 0.449 120.766 120.300 0.030 0.000 2.200 28 Y HA -0.022 4.531 4.550 0.005 0.000 0.290 28 Y C 2.695 178.620 175.900 0.042 0.000 1.137 28 Y CA 0.982 59.110 58.100 0.046 0.000 1.163 28 Y CB -0.504 37.990 38.460 0.057 0.000 0.988 28 Y HN 0.314 nan 8.280 nan 0.000 0.518 29 A N -0.080 122.801 122.820 0.101 0.000 1.877 29 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 29 A C 2.507 180.051 177.584 -0.068 0.000 1.186 29 A CA 1.794 53.833 52.037 0.004 0.000 0.620 29 A CB -1.694 17.327 19.000 0.036 0.000 0.822 29 A HN 0.554 nan 8.150 nan 0.000 0.443 30 G N -0.775 108.003 108.800 -0.038 0.000 2.450 30 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.220 30 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.220 30 G C 1.461 176.317 174.900 -0.073 0.000 1.130 30 G CA 1.298 46.370 45.100 -0.047 0.000 0.760 30 G HN 0.341 nan 8.290 nan 0.000 0.557 31 V N 1.305 121.158 119.914 -0.103 0.000 2.379 31 V HA -0.067 4.051 4.120 -0.003 0.000 0.245 31 V C 2.760 178.775 176.094 -0.131 0.000 1.044 31 V CA 0.796 63.031 62.300 -0.109 0.000 1.036 31 V CB -0.279 31.467 31.823 -0.129 0.000 0.664 31 V HN 0.240 nan 8.190 nan 0.000 0.453 32 I N 0.507 120.936 120.570 -0.234 0.000 2.151 32 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 32 I C 2.600 178.580 176.117 -0.229 0.000 1.080 32 I CA 1.797 62.972 61.300 -0.209 0.000 1.339 32 I CB -1.309 36.536 38.000 -0.258 0.000 1.039 32 I HN 0.311 nan 8.210 nan 0.000 0.409 33 S N 1.036 116.620 115.700 -0.192 0.000 2.353 33 S HA -0.179 4.288 4.470 -0.003 0.000 0.222 33 S C 2.256 176.770 174.600 -0.143 0.000 1.035 33 S CA 1.513 59.602 58.200 -0.185 0.000 1.025 33 S CB -0.478 62.645 63.200 -0.128 0.000 0.902 33 S HN 0.567 nan 8.310 nan 0.000 0.440 34 A N 1.650 124.419 122.820 -0.085 0.000 1.865 34 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 34 A C 2.176 179.758 177.584 -0.002 0.000 1.191 34 A CA 1.447 53.459 52.037 -0.041 0.000 0.623 34 A CB -0.924 18.062 19.000 -0.022 0.000 0.826 34 A HN 0.453 nan 8.150 nan 0.000 0.444 35 L N -1.265 119.985 121.223 0.044 0.000 2.046 35 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 35 L C 2.862 179.891 176.870 0.265 0.000 1.077 35 L CA 1.481 56.435 54.840 0.191 0.000 0.747 35 L CB -0.609 41.651 42.059 0.336 0.000 0.896 35 L HN 0.387 nan 8.230 nan 0.000 0.432 36 R N 0.830 121.323 120.500 -0.012 0.000 2.091 36 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 36 R C 2.152 178.389 176.300 -0.106 0.000 1.136 36 R CA 1.737 57.649 56.100 -0.313 0.000 0.959 36 R CB -0.371 29.414 30.300 -0.859 0.000 0.856 36 R HN 0.362 nan 8.270 nan 0.000 0.437 37 A N 0.649 123.413 122.820 -0.093 0.000 2.067 37 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 37 A C 2.033 179.620 177.584 0.004 0.000 1.158 37 A CA 1.030 53.030 52.037 -0.062 0.000 0.661 37 A CB -0.228 18.734 19.000 -0.064 0.000 0.801 37 A HN 0.478 nan 8.150 nan 0.000 0.452 38 Q N -1.273 118.560 119.800 0.054 0.000 2.187 38 Q HA 0.304 4.642 4.340 -0.003 0.000 0.199 38 Q C 1.111 177.172 176.000 0.101 0.000 0.957 38 Q CA 0.627 56.474 55.803 0.073 0.000 0.857 38 Q CB 0.044 28.832 28.738 0.083 0.000 0.929 38 Q HN 0.717 nan 8.270 nan 0.000 0.453 39 G N 0.089 108.990 108.800 0.168 0.000 2.373 39 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.250 39 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.250 39 G C -1.820 173.288 174.900 0.346 0.000 1.304 39 G CA -0.699 44.517 45.100 0.192 0.000 0.948 39 G HN 0.041 nan 8.290 nan 0.000 0.474 40 D N -0.339 120.189 120.400 0.214 0.000 2.344 40 D HA 0.456 5.094 4.640 -0.003 0.000 0.244 40 D C 0.352 176.530 176.300 -0.204 0.000 1.134 40 D CA -0.364 53.698 54.000 0.104 0.000 0.930 40 D CB 1.335 42.148 40.800 0.021 0.000 1.175 40 D HN 0.480 nan 8.370 nan 0.000 0.437 41 L N 2.493 123.199 121.223 -0.862 0.000 2.418 41 L HA 0.214 4.551 4.340 -0.003 0.000 0.274 41 L C 0.496 177.119 176.870 -0.411 0.000 1.135 41 L CA 0.183 54.485 54.840 -0.897 0.000 0.870 41 L CB 0.144 41.321 42.059 -1.470 0.000 1.154 41 L HN 0.467 nan 8.230 nan 0.000 0.462 42 T N 1.165 115.571 114.554 -0.246 0.000 2.824 42 T HA 0.286 4.634 4.350 -0.003 0.000 0.277 42 T C 0.982 175.602 174.700 -0.133 0.000 0.975 42 T CA -0.353 61.660 62.100 -0.144 0.000 0.966 42 T CB 1.152 69.971 68.868 -0.081 0.000 1.054 42 T HN 0.580 nan 8.240 nan 0.000 0.533 43 K N 0.283 120.630 120.400 -0.089 0.000 2.097 43 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 43 K C 2.164 178.730 176.600 -0.056 0.000 1.050 43 K CA 1.823 58.068 56.287 -0.070 0.000 0.938 43 K CB -0.613 31.858 32.500 -0.049 0.000 0.718 43 K HN 0.819 nan 8.250 nan 0.000 0.442 44 E N 0.369 120.541 120.200 -0.047 0.000 2.077 44 E HA -0.213 4.134 4.350 -0.003 0.000 0.193 44 E C 1.594 178.174 176.600 -0.032 0.000 0.989 44 E CA 1.360 57.741 56.400 -0.031 0.000 0.800 44 E CB 0.044 29.730 29.700 -0.023 0.000 0.746 44 E HN 0.287 nan 8.360 nan 0.000 0.452 45 K N 0.355 120.723 120.400 -0.052 0.000 2.155 45 K HA -0.120 4.198 4.320 -0.003 0.000 0.203 45 K C 2.230 178.798 176.600 -0.054 0.000 1.052 45 K CA 1.005 57.262 56.287 -0.050 0.000 0.948 45 K CB -0.019 32.434 32.500 -0.078 0.000 0.728 45 K HN -0.020 nan 8.250 nan 0.000 0.448 46 K N 1.147 121.495 120.400 -0.086 0.000 2.025 46 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 46 K C 1.358 177.947 176.600 -0.019 0.000 1.049 46 K CA 1.798 58.049 56.287 -0.060 0.000 0.933 46 K CB 0.071 32.523 32.500 -0.080 0.000 0.714 46 K HN 0.028 nan 8.250 nan 0.000 0.438 47 D N 1.036 121.422 120.400 -0.023 0.000 2.149 47 D HA -0.184 4.454 4.640 -0.003 0.000 0.198 47 D C 1.879 178.184 176.300 0.008 0.000 0.990 47 D CA 0.831 54.825 54.000 -0.011 0.000 0.839 47 D CB -0.177 40.616 40.800 -0.013 0.000 0.948 47 D HN 0.181 nan 8.370 nan 0.000 0.460 48 L N 0.733 121.964 121.223 0.014 0.000 2.017 48 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 48 L C 2.136 179.047 176.870 0.067 0.000 1.073 48 L CA 1.418 56.278 54.840 0.032 0.000 0.745 48 L CB -0.701 41.374 42.059 0.027 0.000 0.894 48 L HN -0.008 nan 8.230 nan 0.000 0.432 49 L N -0.519 120.754 121.223 0.083 0.000 2.131 49 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 49 L C 2.513 179.481 176.870 0.164 0.000 1.092 49 L CA 1.120 56.068 54.840 0.180 0.000 0.759 49 L CB -1.328 40.862 42.059 0.218 0.000 0.903 49 L HN 0.486 nan 8.230 nan 0.000 0.435 50 G N -0.384 108.445 108.800 0.048 0.000 2.408 50 G HA2 -0.296 3.661 3.960 -0.003 0.000 0.217 50 G HA3 -0.296 3.661 3.960 -0.003 0.000 0.217 50 G C 1.480 176.387 174.900 0.011 0.000 1.150 50 G CA 0.777 45.872 45.100 -0.008 0.000 0.776 50 G HN 0.314 nan 8.290 nan 0.000 0.542 51 E N 0.052 120.271 120.200 0.031 0.000 2.072 51 E HA -0.052 4.296 4.350 -0.003 0.000 0.191 51 E C 2.368 178.999 176.600 0.052 0.000 0.985 51 E CA 0.342 56.759 56.400 0.029 0.000 0.801 51 E CB -0.445 29.272 29.700 0.028 0.000 0.750 51 E HN 0.173 nan 8.360 nan 0.000 0.452 52 L N 0.966 122.252 121.223 0.106 0.000 1.989 52 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 52 L C 2.434 179.372 176.870 0.114 0.000 1.071 52 L CA 2.390 57.330 54.840 0.166 0.000 0.749 52 L CB -1.548 40.700 42.059 0.315 0.000 0.890 52 L HN 0.347 nan 8.230 nan 0.000 0.431 53 S N -1.533 114.201 115.700 0.057 0.000 2.474 53 S HA -0.201 4.267 4.470 -0.003 0.000 0.235 53 S C 1.909 176.447 174.600 -0.104 0.000 0.997 53 S CA 1.075 59.175 58.200 -0.167 0.000 0.949 53 S CB -0.284 62.744 63.200 -0.287 0.000 0.766 53 S HN 0.472 nan 8.310 nan 0.000 0.517 54 K N 1.360 121.734 120.400 -0.043 0.000 2.005 54 K HA 0.034 4.351 4.320 -0.003 0.000 0.206 54 K C 1.890 178.476 176.600 -0.024 0.000 1.044 54 K CA 1.322 57.588 56.287 -0.035 0.000 0.942 54 K CB -0.340 32.149 32.500 -0.019 0.000 0.727 54 K HN 0.263 nan 8.250 nan 0.000 0.439 55 V N 1.897 121.809 119.914 -0.003 0.000 2.490 55 V HA -0.197 3.921 4.120 -0.003 0.000 0.250 55 V C 2.003 178.099 176.094 0.004 0.000 1.061 55 V CA 1.433 63.737 62.300 0.006 0.000 1.064 55 V CB -0.310 31.527 31.823 0.022 0.000 0.670 55 V HN 0.331 nan 8.190 nan 0.000 0.461 56 L N -0.303 120.920 121.223 -0.001 0.000 2.628 56 L HA 0.233 4.571 4.340 -0.003 0.000 0.229 56 L C 0.816 177.658 176.870 -0.046 0.000 1.137 56 L CA -0.105 54.731 54.840 -0.006 0.000 0.909 56 L CB -0.105 41.970 42.059 0.028 0.000 1.137 56 L HN 0.287 nan 8.230 nan 0.000 0.470 57 S N 1.727 117.392 115.700 -0.057 0.000 3.356 57 S HA -0.135 4.333 4.470 -0.003 0.000 0.376 57 S C 0.077 174.614 174.600 -0.105 0.000 0.924 57 S CA 0.320 58.480 58.200 -0.068 0.000 1.316 57 S CB -1.192 61.983 63.200 -0.041 0.000 0.922 57 S HN 0.180 nan 8.310 nan 0.000 0.553 58 I N 2.689 123.152 120.570 -0.178 0.000 2.339 58 I HA 0.291 4.459 4.170 -0.003 0.000 0.290 58 I C 1.158 177.165 176.117 -0.184 0.000 0.994 58 I CA -0.496 60.650 61.300 -0.255 0.000 1.191 58 I CB 1.210 38.848 38.000 -0.603 0.000 1.343 58 I HN 0.591 nan 8.210 nan 0.000 0.458 59 S N 3.651 119.285 115.700 -0.110 0.000 2.589 59 S HA 0.094 4.562 4.470 -0.003 0.000 0.265 59 S C 1.471 176.052 174.600 -0.031 0.000 1.342 59 S CA 0.164 58.328 58.200 -0.060 0.000 1.005 59 S CB 0.817 63.999 63.200 -0.030 0.000 0.909 59 S HN 0.761 nan 8.310 nan 0.000 0.555 60 T N -0.739 113.812 114.554 -0.005 0.000 2.833 60 T HA -0.102 4.246 4.350 -0.003 0.000 0.269 60 T C 1.276 176.032 174.700 0.094 0.000 1.054 60 T CA 1.444 63.573 62.100 0.048 0.000 1.135 60 T CB -0.705 68.183 68.868 0.034 0.000 0.869 60 T HN 0.701 nan 8.240 nan 0.000 0.466 61 E N 0.976 121.207 120.200 0.052 0.000 2.077 61 E HA 0.000 4.348 4.350 -0.003 0.000 0.193 61 E C 2.339 178.976 176.600 0.062 0.000 0.989 61 E CA 0.887 57.317 56.400 0.051 0.000 0.800 61 E CB -0.249 29.467 29.700 0.027 0.000 0.746 61 E HN 0.404 nan 8.360 nan 0.000 0.452 62 R N -0.081 120.449 120.500 0.051 0.000 2.073 62 R HA -0.195 4.143 4.340 -0.003 0.000 0.234 62 R C 2.217 178.596 176.300 0.133 0.000 1.134 62 R CA 2.042 58.176 56.100 0.057 0.000 0.952 62 R CB -0.712 29.587 30.300 -0.003 0.000 0.850 62 R HN 0.330 nan 8.270 nan 0.000 0.433 63 H N 0.061 119.161 119.070 0.051 0.000 2.289 63 H HA -0.074 4.479 4.556 -0.006 0.000 0.296 63 H C 1.932 177.363 175.328 0.171 0.000 1.091 63 H CA 2.529 58.687 56.048 0.182 0.000 1.274 63 H CB -0.010 29.830 29.762 0.129 0.000 1.364 63 H HN 0.188 nan 8.280 nan 0.000 0.490 64 R N -0.164 120.385 120.500 0.081 0.000 2.083 64 R HA -0.104 4.234 4.340 -0.003 0.000 0.237 64 R C 2.659 178.950 176.300 -0.015 0.000 1.137 64 R CA 1.166 57.264 56.100 -0.002 0.000 0.951 64 R CB -0.474 29.859 30.300 0.054 0.000 0.851 64 R HN 0.432 nan 8.270 nan 0.000 0.434 65 A N 1.451 124.281 122.820 0.018 0.000 1.883 65 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 65 A C 1.973 179.551 177.584 -0.009 0.000 1.186 65 A CA 1.462 53.504 52.037 0.008 0.000 0.624 65 A CB -0.333 18.680 19.000 0.022 0.000 0.822 65 A HN 0.187 nan 8.150 nan 0.000 0.444 66 E N -0.129 120.079 120.200 0.014 0.000 2.058 66 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 66 E C 2.257 178.799 176.600 -0.097 0.000 0.997 66 E CA 1.388 57.783 56.400 -0.008 0.000 0.801 66 E CB -0.787 28.967 29.700 0.091 0.000 0.746 66 E HN 0.397 nan 8.360 nan 0.000 0.450 67 V N 1.895 121.737 119.914 -0.121 0.000 2.295 67 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 67 V C 2.463 178.483 176.094 -0.123 0.000 1.049 67 V CA 1.739 63.954 62.300 -0.142 0.000 1.024 67 V CB -0.473 31.302 31.823 -0.081 0.000 0.648 67 V HN 0.204 nan 8.190 nan 0.000 0.447 68 R N -0.078 120.379 120.500 -0.072 0.000 2.091 68 R HA -0.220 4.118 4.340 -0.003 0.000 0.238 68 R C 2.464 178.717 176.300 -0.078 0.000 1.136 68 R CA 1.957 58.026 56.100 -0.053 0.000 0.959 68 R CB -0.616 29.668 30.300 -0.026 0.000 0.856 68 R HN 0.518 nan 8.270 nan 0.000 0.437 69 R N 0.894 121.344 120.500 -0.084 0.000 2.080 69 R HA -0.134 4.204 4.340 -0.003 0.000 0.236 69 R C 2.222 178.438 176.300 -0.140 0.000 1.137 69 R CA 1.746 57.791 56.100 -0.091 0.000 0.943 69 R CB -0.326 29.928 30.300 -0.077 0.000 0.846 69 R HN 0.205 nan 8.270 nan 0.000 0.431 70 A N 0.629 123.325 122.820 -0.206 0.000 1.858 70 A HA -0.126 4.191 4.320 -0.003 0.000 0.216 70 A C 2.312 179.699 177.584 -0.329 0.000 1.190 70 A CA 1.593 53.446 52.037 -0.306 0.000 0.617 70 A CB -0.971 17.747 19.000 -0.469 0.000 0.827 70 A HN 0.291 nan 8.150 nan 0.000 0.443 71 V N 0.933 120.653 119.914 -0.324 0.000 2.594 71 V HA -0.166 3.952 4.120 -0.003 0.000 0.253 71 V C 1.215 177.223 176.094 -0.144 0.000 1.069 71 V CA 2.120 64.272 62.300 -0.247 0.000 1.082 71 V CB -0.711 31.044 31.823 -0.113 0.000 0.680 71 V HN 0.586 nan 8.190 nan 0.000 0.469 72 N N 0.044 118.672 118.700 -0.121 0.000 2.235 72 N HA 0.058 4.796 4.740 -0.003 0.000 0.209 72 N C 0.155 175.612 175.510 -0.088 0.000 1.122 72 N CA 0.059 53.060 53.050 -0.081 0.000 0.845 72 N CB 0.151 38.605 38.487 -0.055 0.000 1.004 72 N HN 0.511 nan 8.380 nan 0.000 0.499 73 D N 1.309 121.636 120.400 -0.121 0.000 2.316 73 D HA 0.065 4.702 4.640 -0.003 0.000 0.245 73 D C 0.752 176.984 176.300 -0.112 0.000 1.171 73 D CA -0.031 53.901 54.000 -0.113 0.000 0.856 73 D CB 1.373 42.092 40.800 -0.135 0.000 1.090 73 D HN 0.096 nan 8.370 nan 0.000 0.476 74 E N 2.710 122.861 120.200 -0.083 0.000 2.085 74 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 74 E C 1.580 178.127 176.600 -0.088 0.000 0.994 74 E CA 1.177 57.532 56.400 -0.076 0.000 0.801 74 E CB 0.312 29.983 29.700 -0.048 0.000 0.743 74 E HN 0.333 nan 8.360 nan 0.000 0.453 75 R N 0.681 121.132 120.500 -0.081 0.000 2.088 75 R HA -0.108 4.229 4.340 -0.003 0.000 0.232 75 R C 2.414 178.651 176.300 -0.105 0.000 1.136 75 R CA 1.156 57.209 56.100 -0.079 0.000 0.926 75 R CB -0.859 29.401 30.300 -0.067 0.000 0.837 75 R HN 0.155 nan 8.270 nan 0.000 0.429 76 L N -0.152 120.995 121.223 -0.126 0.000 2.043 76 L HA -0.257 4.081 4.340 -0.003 0.000 0.212 76 L C 2.187 178.942 176.870 -0.191 0.000 1.075 76 L CA 1.906 56.653 54.840 -0.156 0.000 0.752 76 L CB -0.975 40.967 42.059 -0.196 0.000 0.891 76 L HN 0.318 nan 8.230 nan 0.000 0.432 77 T N -1.299 113.120 114.554 -0.225 0.000 2.746 77 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 77 T C 1.919 176.362 174.700 -0.429 0.000 1.039 77 T CA 1.855 63.750 62.100 -0.341 0.000 1.142 77 T CB -0.315 68.373 68.868 -0.299 0.000 0.866 77 T HN 0.358 nan 8.240 nan 0.000 0.444 78 T N 2.680 117.090 114.554 -0.240 0.000 2.720 78 T HA -0.069 4.279 4.350 -0.003 0.000 0.268 78 T C 1.933 176.577 174.700 -0.093 0.000 1.037 78 T CA 0.858 62.877 62.100 -0.136 0.000 1.144 78 T CB -0.324 68.510 68.868 -0.057 0.000 0.864 78 T HN 0.204 nan 8.240 nan 0.000 0.444 79 I N 1.825 122.339 120.570 -0.093 0.000 2.163 79 I HA -0.138 4.030 4.170 -0.003 0.000 0.243 79 I C 2.947 179.042 176.117 -0.037 0.000 1.085 79 I CA 1.222 62.491 61.300 -0.052 0.000 1.347 79 I CB -1.772 36.195 38.000 -0.055 0.000 1.044 79 I HN 0.194 nan 8.210 nan 0.000 0.408 80 A N 0.241 123.011 122.820 -0.084 0.000 1.908 80 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 80 A C 2.177 179.804 177.584 0.071 0.000 1.181 80 A CA 1.669 53.689 52.037 -0.027 0.000 0.627 80 A CB -0.892 18.067 19.000 -0.068 0.000 0.818 80 A HN 0.430 nan 8.150 nan 0.000 0.445 81 H N -0.081 118.998 119.070 0.015 0.000 2.321 81 H HA -0.109 4.445 4.556 -0.003 0.000 0.300 81 H C 2.141 177.476 175.328 0.013 0.000 1.087 81 H CA 1.329 57.386 56.048 0.015 0.000 1.319 81 H CB -0.568 29.200 29.762 0.009 0.000 1.379 81 H HN 0.601 nan 8.280 nan 0.000 0.501 82 N N 0.484 119.263 118.700 0.130 0.000 2.149 82 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 82 N C 1.593 177.136 175.510 0.056 0.000 1.019 82 N CA 1.138 54.230 53.050 0.071 0.000 0.857 82 N CB 0.087 38.599 38.487 0.042 0.000 0.997 82 N HN 0.176 nan 8.380 nan 0.000 0.426 83 M N -0.110 119.523 119.600 0.055 0.000 2.334 83 M HA 0.011 4.489 4.480 -0.003 0.000 0.266 83 M C 1.343 177.675 176.300 0.054 0.000 1.082 83 M CA 0.934 56.262 55.300 0.046 0.000 1.141 83 M CB -0.410 32.213 32.600 0.038 0.000 1.380 83 M HN 0.296 nan 8.290 nan 0.000 0.440 84 S N -1.842 113.904 115.700 0.076 0.000 3.067 84 S HA 0.504 4.972 4.470 -0.003 0.000 0.253 84 S C 0.494 175.138 174.600 0.075 0.000 0.942 84 S CA 0.078 58.320 58.200 0.070 0.000 1.197 84 S CB 0.119 63.364 63.200 0.075 0.000 1.143 84 S HN 0.616 nan 8.310 nan 0.000 0.638 85 G N 2.196 111.045 108.800 0.082 0.000 2.619 85 G HA2 0.052 4.010 3.960 -0.003 0.000 0.686 85 G HA3 0.052 4.010 3.960 -0.003 0.000 0.686 85 G C -2.840 172.076 174.900 0.026 0.000 1.256 85 G CA -0.409 44.715 45.100 0.039 0.000 0.826 85 G HN 0.079 nan 8.290 nan 0.000 0.619 86 P HA 0.065 nan 4.420 nan 0.000 0.239 86 P C 0.487 177.717 177.300 -0.117 0.000 1.184 86 P CA 0.989 63.898 63.100 -0.319 0.000 0.760 86 P CB -0.098 31.441 31.700 -0.269 0.000 0.884 87 N N -1.134 117.572 118.700 0.009 0.000 2.886 87 N HA 0.179 4.917 4.740 -0.003 0.000 0.285 87 N C -0.307 175.269 175.510 0.110 0.000 1.706 87 N CA -0.148 52.936 53.050 0.055 0.000 0.904 87 N CB 0.422 38.924 38.487 0.026 0.000 1.224 87 N HN -0.216 nan 8.380 nan 0.000 0.488 88 S N -0.783 115.032 115.700 0.193 0.000 2.601 88 S HA 0.140 4.608 4.470 -0.003 0.000 0.244 88 S C 0.730 175.501 174.600 0.285 0.000 1.001 88 S CA -0.478 57.854 58.200 0.219 0.000 0.984 88 S CB 0.280 63.628 63.200 0.245 0.000 0.842 88 S HN 0.342 nan 8.310 nan 0.000 0.474 89 S N -0.036 115.807 115.700 0.237 0.000 2.649 89 S HA 0.145 4.613 4.470 -0.003 0.000 0.246 89 S C 1.695 176.416 174.600 0.202 0.000 1.057 89 S CA -0.258 58.106 58.200 0.273 0.000 1.051 89 S CB 0.155 63.466 63.200 0.186 0.000 1.018 89 S HN 0.318 nan 8.310 nan 0.000 0.569 90 S N 2.725 118.498 115.700 0.121 0.000 2.389 90 S HA -0.204 4.264 4.470 -0.003 0.000 0.229 90 S C 1.893 176.524 174.600 0.051 0.000 1.048 90 S CA 1.663 59.905 58.200 0.070 0.000 1.117 90 S CB -0.330 62.892 63.200 0.037 0.000 1.020 90 S HN 0.462 nan 8.310 nan 0.000 0.430 91 E N -0.098 120.097 120.200 -0.008 0.000 2.106 91 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 91 E C 1.824 178.390 176.600 -0.056 0.000 0.984 91 E CA 0.783 57.130 56.400 -0.088 0.000 0.806 91 E CB -0.346 29.222 29.700 -0.221 0.000 0.750 91 E HN 0.709 nan 8.360 nan 0.000 0.458 92 W N 1.392 122.699 121.300 0.011 0.000 2.402 92 W HA -0.106 4.550 4.660 -0.006 0.000 0.286 92 W C 2.668 179.183 176.519 -0.006 0.000 1.221 92 W CA 0.936 58.279 57.345 -0.003 0.000 1.257 92 W CB -0.123 29.328 29.460 -0.016 0.000 1.120 92 W HN -0.036 nan 8.180 nan 0.000 0.551 93 S N 0.554 116.389 115.700 0.225 0.000 2.368 93 S HA -0.157 4.311 4.470 -0.003 0.000 0.224 93 S C 1.644 176.302 174.600 0.096 0.000 1.029 93 S CA 1.277 59.556 58.200 0.133 0.000 0.988 93 S CB -0.406 62.853 63.200 0.099 0.000 0.838 93 S HN 0.194 nan 8.310 nan 0.000 0.462 94 I N 1.323 121.941 120.570 0.080 0.000 2.252 94 I HA -0.109 4.059 4.170 -0.003 0.000 0.245 94 I C 2.518 178.682 176.117 0.077 0.000 1.102 94 I CA 0.942 62.278 61.300 0.059 0.000 1.385 94 I CB -0.382 37.639 38.000 0.034 0.000 1.064 94 I HN 0.159 nan 8.210 nan 0.000 0.414 95 E N 1.185 121.444 120.200 0.098 0.000 2.160 95 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 95 E C 2.245 178.916 176.600 0.118 0.000 0.991 95 E CA 1.375 57.860 56.400 0.142 0.000 0.810 95 E CB -0.478 29.333 29.700 0.185 0.000 0.742 95 E HN 0.554 nan 8.360 nan 0.000 0.466 96 G N 0.343 109.201 108.800 0.096 0.000 2.559 96 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.216 96 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.216 96 G C 1.469 176.403 174.900 0.056 0.000 1.126 96 G CA 0.105 45.238 45.100 0.055 0.000 0.778 96 G HN 0.161 nan 8.290 nan 0.000 0.543 97 R N -0.563 119.977 120.500 0.066 0.000 2.468 97 R HA 0.229 4.567 4.340 -0.003 0.000 0.280 97 R C 0.963 177.301 176.300 0.063 0.000 0.963 97 R CA -0.533 55.600 56.100 0.055 0.000 1.083 97 R CB 0.381 30.708 30.300 0.046 0.000 1.200 97 R HN 0.150 nan 8.270 nan 0.000 0.541 98 R N 0.985 121.539 120.500 0.090 0.000 2.590 98 R HA 0.061 4.399 4.340 -0.003 0.000 0.274 98 R C 0.226 176.574 176.300 0.079 0.000 1.061 98 R CA 0.342 56.501 56.100 0.098 0.000 1.081 98 R CB 0.484 30.881 30.300 0.162 0.000 0.984 98 R HN 0.191 nan 8.270 nan 0.000 0.448 99 L N 4.287 125.543 121.223 0.055 0.000 2.854 99 L HA 0.180 4.518 4.340 -0.003 0.000 0.249 99 L C 0.074 176.961 176.870 0.029 0.000 1.091 99 L CA -0.214 54.650 54.840 0.040 0.000 0.935 99 L CB 0.879 42.955 42.059 0.029 0.000 1.367 99 L HN 0.479 nan 8.230 nan 0.000 0.524 100 V N -2.446 117.483 119.914 0.025 0.000 2.743 100 V HA 0.523 4.641 4.120 -0.003 0.000 0.301 100 V C -2.363 173.732 176.094 0.002 0.000 1.057 100 V CA -2.238 60.068 62.300 0.011 0.000 1.006 100 V CB 0.542 32.369 31.823 0.007 0.000 1.024 100 V HN -0.123 nan 8.190 nan 0.000 0.473 101 P HA 0.088 nan 4.420 nan 0.000 0.262 101 P C 0.919 178.191 177.300 -0.047 0.000 1.182 101 P CA 0.369 63.449 63.100 -0.033 0.000 0.761 101 P CB 0.637 32.319 31.700 -0.031 0.000 0.795 102 L N 3.452 124.622 121.223 -0.089 0.000 2.046 102 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 102 L C 1.341 178.167 176.870 -0.072 0.000 1.077 102 L CA 1.541 56.314 54.840 -0.112 0.000 0.747 102 L CB -0.134 41.783 42.059 -0.237 0.000 0.896 102 L HN 0.559 nan 8.230 nan 0.000 0.432 103 M N -2.174 117.387 119.600 -0.066 0.000 7.319 103 M HA -0.234 4.243 4.480 -0.003 0.000 0.367 103 M C -2.268 174.009 176.300 -0.039 0.000 0.480 103 M CA 0.885 56.159 55.300 -0.044 0.000 1.311 103 M CB -1.580 31.000 32.600 -0.032 0.000 0.421 103 M HN -0.094 nan 8.290 nan 0.000 0.582 104 P HA 0.710 nan 4.420 nan 0.000 0.223 104 P C -1.103 176.190 177.300 -0.012 0.000 1.776 104 P CA 1.201 64.291 63.100 -0.016 0.000 1.151 104 P CB 0.930 32.624 31.700 -0.011 0.000 1.923 105 R N 0.000 120.491 120.500 -0.015 0.000 2.786 105 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 105 R CA 0.000 nan 56.100 nan 0.000 0.921 105 R CB 0.000 nan 30.300 nan 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535