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 3bpd_1_D DATA FIRST_RESID 1 DATA SEQUENCE LKGLRRLVLD VLKPHEPKTI VFALKLSELE NVDGVNIHLS EIDQATENIK DATA SEQUENCE ITILGNNLDY EQIKGVIEDX GGVIHSVDEV VAGKIIVESV E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.843 54.840 0.006 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 K N 0.938 121.342 120.400 0.006 0.000 2.499 2 K HA 0.948 5.268 4.320 0.000 0.000 0.277 2 K C 0.245 176.849 176.600 0.008 0.000 1.025 2 K CA -0.331 55.959 56.287 0.006 0.000 0.900 2 K CB 2.297 34.800 32.500 0.005 0.000 1.494 2 K HN 0.472 nan 8.250 nan 0.000 0.442 3 G N 0.406 109.210 108.800 0.007 0.000 2.539 3 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 3 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 3 G C -0.702 174.204 174.900 0.010 0.000 1.233 3 G CA -0.140 44.965 45.100 0.009 0.000 0.936 3 G HN 0.554 nan 8.290 nan 0.000 0.571 4 L N 1.558 122.791 121.223 0.017 0.000 2.418 4 L HA 0.287 4.627 4.340 0.000 0.000 0.274 4 L C 1.784 178.669 176.870 0.024 0.000 1.135 4 L CA -0.362 54.491 54.840 0.022 0.000 0.870 4 L CB 0.731 42.814 42.059 0.040 0.000 1.154 4 L HN 0.556 nan 8.230 nan 0.000 0.462 5 R N 2.401 122.913 120.500 0.020 0.000 2.191 5 R HA 0.265 4.606 4.340 0.000 0.000 0.196 5 R C 0.445 176.758 176.300 0.023 0.000 0.991 5 R CA 0.318 56.429 56.100 0.019 0.000 1.075 5 R CB 0.330 30.638 30.300 0.013 0.000 1.040 5 R HN 0.540 nan 8.270 nan 0.000 0.526 6 R N 0.169 120.684 120.500 0.025 0.000 2.566 6 R HA 0.494 4.835 4.340 0.000 0.000 0.271 6 R C -1.644 174.678 176.300 0.037 0.000 1.071 6 R CA -0.422 55.695 56.100 0.029 0.000 0.915 6 R CB 1.407 31.719 30.300 0.020 0.000 1.228 6 R HN -0.072 nan 8.270 nan 0.000 0.449 7 L N 3.509 124.762 121.223 0.050 0.000 2.408 7 L HA 0.606 4.946 4.340 0.000 0.000 0.268 7 L C -0.947 175.959 176.870 0.059 0.000 0.986 7 L CA -1.189 53.690 54.840 0.065 0.000 0.820 7 L CB 2.485 44.611 42.059 0.112 0.000 1.303 7 L HN 0.287 nan 8.230 nan 0.000 0.411 8 V N 4.331 124.277 119.914 0.055 0.000 2.350 8 V HA 0.437 4.557 4.120 0.000 0.000 0.285 8 V C -0.140 175.992 176.094 0.064 0.000 1.014 8 V CA -0.348 61.980 62.300 0.048 0.000 0.831 8 V CB 1.630 33.469 31.823 0.027 0.000 1.000 8 V HN 0.484 nan 8.190 nan 0.000 0.433 9 L N 3.644 124.910 121.223 0.072 0.000 2.307 9 L HA 0.572 4.912 4.340 0.000 0.000 0.284 9 L C -0.264 176.645 176.870 0.064 0.000 1.023 9 L CA -0.592 54.298 54.840 0.083 0.000 0.810 9 L CB 1.819 43.935 42.059 0.095 0.000 1.231 9 L HN 0.516 nan 8.230 nan 0.000 0.423 10 D N 3.112 123.555 120.400 0.072 0.000 2.411 10 D HA 0.327 4.968 4.640 0.000 0.000 0.225 10 D C -0.891 175.430 176.300 0.035 0.000 1.156 10 D CA -0.105 53.932 54.000 0.063 0.000 0.874 10 D CB 1.138 41.996 40.800 0.095 0.000 1.034 10 D HN 0.062 nan 8.370 nan 0.000 0.502 11 V N 4.506 124.405 119.914 -0.025 0.000 2.513 11 V HA 0.406 4.526 4.120 0.000 0.000 0.299 11 V C -0.187 175.775 176.094 -0.220 0.000 1.035 11 V CA -0.993 61.247 62.300 -0.100 0.000 0.889 11 V CB 1.677 33.481 31.823 -0.031 0.000 0.988 11 V HN 0.486 nan 8.190 nan 0.000 0.440 12 L N 5.941 126.931 121.223 -0.388 0.000 2.317 12 L HA 0.797 5.137 4.340 0.000 0.000 0.281 12 L C -0.390 176.332 176.870 -0.246 0.000 1.024 12 L CA 0.073 54.676 54.840 -0.395 0.000 0.810 12 L CB 1.271 42.924 42.059 -0.677 0.000 1.240 12 L HN 0.850 nan 8.230 nan 0.000 0.427 13 K N 3.561 123.827 120.400 -0.224 0.000 2.575 13 K HA 0.728 5.048 4.320 0.000 0.000 0.279 13 K C -3.116 173.356 176.600 -0.212 0.000 0.969 13 K CA -1.726 54.451 56.287 -0.183 0.000 0.868 13 K CB 1.574 33.904 32.500 -0.283 0.000 1.457 13 K HN 0.229 nan 8.250 nan 0.000 0.426 14 P HA 0.148 nan 4.420 nan 0.000 0.277 14 P C 0.023 177.185 177.300 -0.231 0.000 1.276 14 P CA -0.495 62.495 63.100 -0.182 0.000 0.788 14 P CB 0.276 31.946 31.700 -0.050 0.000 1.114 15 H N -1.046 118.004 119.070 -0.034 0.000 2.491 15 H HA 0.041 4.598 4.556 0.000 0.000 0.290 15 H C 0.194 175.508 175.328 -0.024 0.000 1.050 15 H CA 1.271 57.294 56.048 -0.042 0.000 1.309 15 H CB 0.258 30.002 29.762 -0.028 0.000 1.392 15 H HN 0.376 nan 8.280 nan 0.000 0.554 16 E N 1.236 121.495 120.200 0.099 0.000 2.199 16 E HA 0.275 4.625 4.350 0.000 0.000 0.269 16 E C -2.104 174.572 176.600 0.126 0.000 0.899 16 E CA -2.064 54.394 56.400 0.097 0.000 0.772 16 E CB 2.374 32.124 29.700 0.083 0.000 1.155 16 E HN 0.171 nan 8.360 nan 0.000 0.408 17 P HA 0.229 nan 4.420 nan 0.000 0.279 17 P C -0.433 176.959 177.300 0.154 0.000 1.276 17 P CA -0.582 62.620 63.100 0.170 0.000 0.801 17 P CB 1.236 33.043 31.700 0.178 0.000 1.127 18 K N -0.397 120.068 120.400 0.109 0.000 2.336 18 K HA 0.073 4.393 4.320 0.000 0.000 0.262 18 K C 1.635 178.281 176.600 0.076 0.000 0.992 18 K CA 0.373 56.696 56.287 0.060 0.000 0.927 18 K CB -0.132 32.396 32.500 0.047 0.000 0.956 18 K HN 0.490 nan 8.250 nan 0.000 0.495 19 T N -1.524 113.014 114.554 -0.026 0.000 2.929 19 T HA -0.133 4.217 4.350 0.000 0.000 0.271 19 T C 1.804 176.555 174.700 0.084 0.000 1.085 19 T CA 1.275 63.347 62.100 -0.046 0.000 1.125 19 T CB -0.633 68.166 68.868 -0.116 0.000 0.874 19 T HN 0.691 nan 8.240 nan 0.000 0.494 20 I N -0.400 120.210 120.570 0.068 0.000 2.493 20 I HA -0.002 4.168 4.170 0.000 0.000 0.254 20 I C 2.221 178.396 176.117 0.097 0.000 1.160 20 I CA 0.585 61.925 61.300 0.068 0.000 1.445 20 I CB -0.740 37.285 38.000 0.042 0.000 1.086 20 I HN 0.042 nan 8.210 nan 0.000 0.433 21 V N 0.931 120.927 119.914 0.137 0.000 2.379 21 V HA -0.191 3.929 4.120 0.000 0.000 0.245 21 V C 2.413 178.596 176.094 0.148 0.000 1.044 21 V CA 1.789 64.164 62.300 0.126 0.000 1.036 21 V CB -0.821 31.082 31.823 0.133 0.000 0.664 21 V HN 0.291 nan 8.190 nan 0.000 0.453 22 F N 1.101 121.045 119.950 -0.010 0.000 2.069 22 F HA -0.167 4.360 4.527 0.000 0.000 0.298 22 F C 2.488 178.281 175.800 -0.011 0.000 1.113 22 F CA 1.541 59.532 58.000 -0.014 0.000 1.214 22 F CB -1.172 37.817 39.000 -0.017 0.000 0.978 22 F HN 0.084 nan 8.300 nan 0.000 0.474 23 A N 0.269 123.211 122.820 0.202 0.000 1.873 23 A HA -0.203 4.117 4.320 0.000 0.000 0.218 23 A C 2.328 179.948 177.584 0.060 0.000 1.193 23 A CA 1.911 54.012 52.037 0.107 0.000 0.629 23 A CB -1.257 17.791 19.000 0.081 0.000 0.826 23 A HN 0.379 nan 8.150 nan 0.000 0.447 24 L N -0.773 120.480 121.223 0.050 0.000 1.971 24 L HA -0.261 4.079 4.340 0.000 0.000 0.215 24 L C 2.741 179.612 176.870 0.003 0.000 1.072 24 L CA 1.787 56.641 54.840 0.023 0.000 0.758 24 L CB -0.499 41.573 42.059 0.021 0.000 0.889 24 L HN 0.273 nan 8.230 nan 0.000 0.433 25 K N 0.215 120.605 120.400 -0.017 0.000 2.001 25 K HA -0.187 4.133 4.320 0.000 0.000 0.214 25 K C 2.090 178.665 176.600 -0.042 0.000 1.050 25 K CA 1.555 57.812 56.287 -0.050 0.000 0.934 25 K CB -0.989 31.446 32.500 -0.109 0.000 0.718 25 K HN 0.251 nan 8.250 nan 0.000 0.443 26 L N 1.641 122.843 121.223 -0.035 0.000 1.990 26 L HA -0.248 4.093 4.340 0.000 0.000 0.213 26 L C 2.606 179.473 176.870 -0.005 0.000 1.072 26 L CA 1.959 56.787 54.840 -0.020 0.000 0.755 26 L CB -0.831 41.232 42.059 0.008 0.000 0.889 26 L HN 0.278 nan 8.230 nan 0.000 0.432 27 S N -0.829 114.875 115.700 0.007 0.000 2.440 27 S HA -0.230 4.240 4.470 0.000 0.000 0.238 27 S C 1.542 176.143 174.600 0.001 0.000 1.010 27 S CA 1.391 59.597 58.200 0.009 0.000 0.972 27 S CB -0.465 62.744 63.200 0.015 0.000 0.774 27 S HN 0.521 nan 8.310 nan 0.000 0.501 28 E N 0.539 120.735 120.200 -0.006 0.000 2.489 28 E HA 0.254 4.604 4.350 0.000 0.000 0.193 28 E C -0.170 176.423 176.600 -0.012 0.000 1.057 28 E CA -0.254 56.140 56.400 -0.009 0.000 0.866 28 E CB -0.034 29.658 29.700 -0.013 0.000 0.916 28 E HN 0.589 nan 8.360 nan 0.000 0.500 29 L N 1.732 122.947 121.223 -0.013 0.000 2.439 29 L HA 0.013 4.353 4.340 0.000 0.000 0.269 29 L C 1.878 178.745 176.870 -0.006 0.000 1.179 29 L CA -0.020 54.812 54.840 -0.013 0.000 0.828 29 L CB 0.560 42.610 42.059 -0.014 0.000 1.106 29 L HN 0.175 nan 8.230 nan 0.000 0.467 30 E N 1.680 121.877 120.200 -0.005 0.000 2.110 30 E HA -0.227 4.123 4.350 0.000 0.000 0.193 30 E C 0.719 177.321 176.600 0.002 0.000 0.988 30 E CA 1.542 57.941 56.400 -0.001 0.000 0.804 30 E CB -0.181 29.517 29.700 -0.002 0.000 0.745 30 E HN 0.800 nan 8.360 nan 0.000 0.458 31 N N 0.913 119.615 118.700 0.004 0.000 2.313 31 N HA 0.070 4.810 4.740 0.000 0.000 0.207 31 N C -0.712 174.804 175.510 0.010 0.000 1.141 31 N CA -0.064 52.990 53.050 0.008 0.000 0.830 31 N CB 0.832 39.326 38.487 0.011 0.000 1.008 31 N HN -0.001 nan 8.380 nan 0.000 0.481 32 V N 0.781 120.700 119.914 0.009 0.000 2.370 32 V HA 0.158 4.278 4.120 0.000 0.000 0.283 32 V C 0.174 176.274 176.094 0.011 0.000 1.023 32 V CA -0.540 61.767 62.300 0.011 0.000 0.857 32 V CB 1.461 33.289 31.823 0.010 0.000 0.985 32 V HN 0.024 nan 8.190 nan 0.000 0.443 33 D N 2.989 123.397 120.400 0.013 0.000 2.183 33 D HA 0.290 4.930 4.640 0.000 0.000 0.205 33 D C 0.892 177.200 176.300 0.013 0.000 0.962 33 D CA 1.442 55.449 54.000 0.012 0.000 0.849 33 D CB 0.312 41.120 40.800 0.012 0.000 0.978 33 D HN 0.749 nan 8.370 nan 0.000 0.488 34 G N -1.168 107.642 108.800 0.017 0.000 2.601 34 G HA2 0.499 4.460 3.960 0.000 0.000 0.291 34 G HA3 0.499 4.460 3.960 0.000 0.000 0.291 34 G C -1.927 172.987 174.900 0.024 0.000 1.456 34 G CA -0.537 44.574 45.100 0.019 0.000 0.804 34 G HN -0.040 nan 8.290 nan 0.000 0.499 35 V N 1.300 121.231 119.914 0.029 0.000 2.760 35 V HA 0.622 4.742 4.120 0.000 0.000 0.309 35 V C -0.956 175.162 176.094 0.041 0.000 1.077 35 V CA -1.091 61.231 62.300 0.037 0.000 0.910 35 V CB 2.115 33.962 31.823 0.042 0.000 1.008 35 V HN 0.815 nan 8.190 nan 0.000 0.424 36 N N 4.524 123.252 118.700 0.046 0.000 2.346 36 N HA 0.551 5.291 4.740 0.000 0.000 0.289 36 N C -1.557 173.992 175.510 0.064 0.000 1.027 36 N CA -0.387 52.694 53.050 0.052 0.000 0.864 36 N CB 1.918 40.433 38.487 0.046 0.000 1.370 36 N HN 0.649 nan 8.380 nan 0.000 0.481 37 I N 2.806 123.416 120.570 0.065 0.000 2.382 37 I HA 0.169 4.340 4.170 0.000 0.000 0.286 37 I C -0.618 175.546 176.117 0.079 0.000 1.002 37 I CA -0.772 60.564 61.300 0.061 0.000 1.135 37 I CB 1.262 39.281 38.000 0.031 0.000 1.288 37 I HN 0.526 nan 8.210 nan 0.000 0.448 38 H N 6.322 125.384 119.070 -0.012 0.000 2.504 38 H HA 0.377 4.933 4.556 0.000 0.000 0.322 38 H C -0.868 174.445 175.328 -0.026 0.000 1.055 38 H CA -0.695 55.345 56.048 -0.014 0.000 1.231 38 H CB 1.426 31.184 29.762 -0.006 0.000 1.417 38 H HN 0.473 nan 8.280 nan 0.000 0.472 39 L N 4.831 125.861 121.223 -0.322 0.000 2.456 39 L HA 0.147 4.487 4.340 0.000 0.000 0.277 39 L C 0.595 177.336 176.870 -0.214 0.000 1.124 39 L CA 0.740 55.448 54.840 -0.219 0.000 0.880 39 L CB 0.220 42.166 42.059 -0.188 0.000 1.192 39 L HN 0.749 nan 8.230 nan 0.000 0.463 40 S N 3.454 119.120 115.700 -0.056 0.000 2.348 40 S HA 0.018 4.488 4.470 0.000 0.000 0.219 40 S C 0.388 174.980 174.600 -0.013 0.000 1.033 40 S CA 1.042 59.255 58.200 0.020 0.000 0.974 40 S CB -0.085 63.147 63.200 0.053 0.000 0.868 40 S HN 0.799 nan 8.310 nan 0.000 0.459 41 E N -0.372 119.813 120.200 -0.025 0.000 2.422 41 E HA 0.338 4.688 4.350 0.000 0.000 0.289 41 E C -1.511 175.079 176.600 -0.017 0.000 0.985 41 E CA -0.513 55.877 56.400 -0.016 0.000 0.812 41 E CB 1.070 30.771 29.700 0.001 0.000 1.226 41 E HN 0.312 nan 8.360 nan 0.000 0.419 42 I N 2.284 122.857 120.570 0.004 0.000 2.437 42 I HA 0.559 4.730 4.170 0.000 0.000 0.298 42 I C -0.944 175.211 176.117 0.063 0.000 0.984 42 I CA -0.330 60.998 61.300 0.046 0.000 1.214 42 I CB 1.365 39.427 38.000 0.105 0.000 1.365 42 I HN 0.526 nan 8.210 nan 0.000 0.469 43 D N 3.623 124.071 120.400 0.080 0.000 2.658 43 D HA 0.234 4.875 4.640 0.000 0.000 0.243 43 D C 0.507 176.899 176.300 0.153 0.000 1.159 43 D CA -0.320 53.724 54.000 0.073 0.000 1.084 43 D CB 0.796 41.610 40.800 0.024 0.000 1.227 43 D HN 0.638 nan 8.370 nan 0.000 0.636 44 Q N -0.233 119.631 119.800 0.107 0.000 2.020 44 Q HA -0.048 4.293 4.340 0.000 0.000 0.202 44 Q C 1.271 177.409 176.000 0.229 0.000 0.982 44 Q CA 1.974 57.853 55.803 0.126 0.000 0.838 44 Q CB 0.045 28.821 28.738 0.063 0.000 0.899 44 Q HN 0.415 nan 8.270 nan 0.000 0.423 45 A N -0.338 122.562 122.820 0.134 0.000 2.312 45 A HA 0.144 4.464 4.320 0.000 0.000 0.215 45 A C 0.899 178.327 177.584 -0.259 0.000 1.256 45 A CA 0.441 52.530 52.037 0.087 0.000 0.966 45 A CB 0.432 19.456 19.000 0.040 0.000 1.053 45 A HN 0.392 nan 8.150 nan 0.000 0.510 46 T N -2.769 111.609 114.554 -0.293 0.000 2.841 46 T HA 0.702 5.052 4.350 0.000 0.000 0.276 46 T C -0.622 173.809 174.700 -0.449 0.000 1.003 46 T CA -0.657 61.201 62.100 -0.404 0.000 0.995 46 T CB 1.959 70.717 68.868 -0.183 0.000 1.260 46 T HN 0.163 nan 8.240 nan 0.000 0.581 47 E N -0.393 119.620 120.200 -0.311 0.000 2.352 47 E HA 0.331 4.681 4.350 0.000 0.000 0.280 47 E C -1.609 174.887 176.600 -0.172 0.000 0.930 47 E CA -0.763 55.510 56.400 -0.211 0.000 0.765 47 E CB 1.659 31.217 29.700 -0.237 0.000 1.219 47 E HN 0.608 nan 8.360 nan 0.000 0.434 48 N N 3.985 122.617 118.700 -0.113 0.000 2.476 48 N HA 0.398 5.138 4.740 0.000 0.000 0.257 48 N C -0.946 174.515 175.510 -0.081 0.000 0.970 48 N CA -0.263 52.732 53.050 -0.092 0.000 0.938 48 N CB 1.042 39.507 38.487 -0.036 0.000 1.144 48 N HN 0.442 nan 8.380 nan 0.000 0.500 49 I N -0.841 119.670 120.570 -0.100 0.000 2.569 49 I HA 0.582 4.752 4.170 0.000 0.000 0.296 49 I C -0.488 175.621 176.117 -0.014 0.000 1.028 49 I CA -1.026 60.232 61.300 -0.070 0.000 1.082 49 I CB 2.150 40.066 38.000 -0.139 0.000 1.264 49 I HN -0.013 nan 8.210 nan 0.000 0.429 50 K N 6.218 126.646 120.400 0.046 0.000 2.293 50 K HA 0.607 4.927 4.320 0.000 0.000 0.267 50 K C -1.200 175.439 176.600 0.066 0.000 1.010 50 K CA -0.328 55.997 56.287 0.063 0.000 0.875 50 K CB 0.864 33.417 32.500 0.089 0.000 1.106 50 K HN 0.678 nan 8.250 nan 0.000 0.450 51 I N 3.725 124.327 120.570 0.054 0.000 2.321 51 I HA 0.248 4.418 4.170 0.000 0.000 0.291 51 I C -0.283 175.868 176.117 0.055 0.000 0.998 51 I CA -0.665 60.671 61.300 0.061 0.000 1.227 51 I CB 1.945 39.989 38.000 0.073 0.000 1.368 51 I HN 0.482 nan 8.210 nan 0.000 0.466 52 T N 7.399 121.983 114.554 0.050 0.000 2.758 52 T HA 0.582 4.932 4.350 0.000 0.000 0.285 52 T C -0.115 174.610 174.700 0.042 0.000 0.981 52 T CA -0.285 61.839 62.100 0.040 0.000 0.965 52 T CB 0.843 69.727 68.868 0.026 0.000 0.927 52 T HN 0.285 nan 8.240 nan 0.000 0.448 53 I N 4.008 124.604 120.570 0.043 0.000 2.389 53 I HA 0.426 4.597 4.170 0.000 0.000 0.288 53 I C -0.864 175.274 176.117 0.035 0.000 0.999 53 I CA -0.991 60.333 61.300 0.040 0.000 1.129 53 I CB 1.719 39.746 38.000 0.046 0.000 1.288 53 I HN 0.309 nan 8.210 nan 0.000 0.444 54 L N 6.322 127.562 121.223 0.028 0.000 2.307 54 L HA 0.944 5.284 4.340 0.000 0.000 0.284 54 L C 0.051 176.934 176.870 0.022 0.000 1.023 54 L CA 0.381 55.235 54.840 0.023 0.000 0.810 54 L CB 1.462 43.533 42.059 0.019 0.000 1.231 54 L HN 0.740 nan 8.230 nan 0.000 0.423 55 G N 2.744 111.557 108.800 0.021 0.000 2.578 55 G HA2 0.215 4.175 3.960 0.000 0.000 0.302 55 G HA3 0.215 4.175 3.960 0.000 0.000 0.302 55 G C -1.894 173.016 174.900 0.017 0.000 1.243 55 G CA -0.599 44.512 45.100 0.019 0.000 0.843 55 G HN 0.556 nan 8.290 nan 0.000 0.486 56 N N 0.388 119.098 118.700 0.016 0.000 2.480 56 N HA 0.287 5.028 4.740 0.000 0.000 0.289 56 N C -0.106 175.413 175.510 0.016 0.000 1.073 56 N CA -0.407 52.651 53.050 0.014 0.000 0.885 56 N CB 1.435 39.929 38.487 0.011 0.000 1.421 56 N HN 0.575 nan 8.380 nan 0.000 0.503 57 N N 2.164 120.874 118.700 0.018 0.000 2.714 57 N HA -0.194 4.547 4.740 0.000 0.000 0.253 57 N C -0.985 174.541 175.510 0.027 0.000 1.024 57 N CA 0.430 53.492 53.050 0.020 0.000 0.726 57 N CB -1.183 37.314 38.487 0.015 0.000 0.908 57 N HN 0.579 nan 8.380 nan 0.000 0.542 58 L N -0.055 121.190 121.223 0.035 0.000 2.490 58 L HA 0.057 4.397 4.340 0.000 0.000 0.274 58 L C 0.942 177.850 176.870 0.063 0.000 1.201 58 L CA 0.134 55.002 54.840 0.046 0.000 0.869 58 L CB 0.258 42.352 42.059 0.057 0.000 1.123 58 L HN 0.261 nan 8.230 nan 0.000 0.484 59 D N 1.997 122.429 120.400 0.054 0.000 2.468 59 D HA -0.006 4.635 4.640 0.000 0.000 0.218 59 D C 0.706 177.059 176.300 0.088 0.000 1.155 59 D CA -0.268 53.770 54.000 0.064 0.000 0.924 59 D CB 0.322 41.140 40.800 0.030 0.000 1.029 59 D HN 0.398 nan 8.370 nan 0.000 0.515 60 Y N 3.949 124.251 120.300 0.003 0.000 2.002 60 Y HA -0.337 4.213 4.550 0.000 0.000 0.268 60 Y C 1.738 177.640 175.900 0.004 0.000 1.177 60 Y CA 2.096 60.199 58.100 0.006 0.000 1.111 60 Y CB 0.125 38.590 38.460 0.007 0.000 0.952 60 Y HN 0.377 nan 8.280 nan 0.000 0.491 61 E N 0.237 120.461 120.200 0.041 0.000 2.147 61 E HA -0.338 4.012 4.350 0.000 0.000 0.199 61 E C 2.181 178.712 176.600 -0.115 0.000 1.005 61 E CA 1.757 58.120 56.400 -0.061 0.000 0.810 61 E CB -0.564 29.160 29.700 0.039 0.000 0.736 61 E HN 0.733 nan 8.360 nan 0.000 0.460 62 Q N 0.292 120.050 119.800 -0.071 0.000 1.993 62 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 62 Q C 2.437 178.369 176.000 -0.114 0.000 0.984 62 Q CA 1.164 56.925 55.803 -0.070 0.000 0.837 62 Q CB -0.129 28.587 28.738 -0.037 0.000 0.902 62 Q HN 0.258 nan 8.270 nan 0.000 0.423 63 I N 0.872 121.362 120.570 -0.133 0.000 2.194 63 I HA -0.334 3.836 4.170 0.000 0.000 0.246 63 I C 2.601 178.585 176.117 -0.221 0.000 1.093 63 I CA 1.538 62.746 61.300 -0.153 0.000 1.355 63 I CB -0.324 37.600 38.000 -0.127 0.000 1.046 63 I HN 0.273 nan 8.210 nan 0.000 0.413 64 K N 1.041 121.226 120.400 -0.359 0.000 2.148 64 K HA -0.125 4.195 4.320 0.000 0.000 0.204 64 K C 2.081 178.570 176.600 -0.186 0.000 1.050 64 K CA 1.417 57.505 56.287 -0.332 0.000 0.942 64 K CB -0.258 31.958 32.500 -0.473 0.000 0.724 64 K HN 0.358 nan 8.250 nan 0.000 0.446 65 G N 0.706 109.411 108.800 -0.159 0.000 2.404 65 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 65 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 65 G C 1.477 176.303 174.900 -0.123 0.000 1.174 65 G CA 0.822 45.855 45.100 -0.113 0.000 0.780 65 G HN 0.177 nan 8.290 nan 0.000 0.537 66 V N 1.224 121.055 119.914 -0.138 0.000 2.287 66 V HA -0.192 3.928 4.120 0.000 0.000 0.248 66 V C 2.802 178.749 176.094 -0.245 0.000 1.053 66 V CA 1.688 63.886 62.300 -0.171 0.000 1.027 66 V CB -0.422 31.307 31.823 -0.156 0.000 0.646 66 V HN 0.394 nan 8.190 nan 0.000 0.447 67 I N -0.189 120.255 120.570 -0.209 0.000 2.113 67 I HA -0.261 3.909 4.170 0.000 0.000 0.238 67 I C 2.605 178.636 176.117 -0.144 0.000 1.070 67 I CA 1.885 63.066 61.300 -0.197 0.000 1.332 67 I CB -0.501 37.476 38.000 -0.039 0.000 1.044 67 I HN 0.386 nan 8.210 nan 0.000 0.402 68 E N 0.535 120.680 120.200 -0.092 0.000 2.110 68 E HA -0.151 4.199 4.350 0.000 0.000 0.193 68 E C 0.532 177.090 176.600 -0.071 0.000 0.988 68 E CA 0.627 56.995 56.400 -0.054 0.000 0.804 68 E CB -0.187 29.487 29.700 -0.043 0.000 0.745 68 E HN 0.480 nan 8.360 nan 0.000 0.458 72 G N -0.400 108.516 108.800 0.193 0.000 2.462 72 G HA2 0.670 4.630 3.960 0.000 0.000 0.319 72 G HA3 0.670 4.630 3.960 0.000 0.000 0.319 72 G C -0.942 174.002 174.900 0.073 0.000 1.171 72 G CA -0.372 44.843 45.100 0.192 0.000 0.920 72 G HN 0.972 nan 8.290 nan 0.000 0.499 73 V N 0.977 120.897 119.914 0.010 0.000 2.841 73 V HA 0.572 4.693 4.120 0.000 0.000 0.310 73 V C -0.666 175.416 176.094 -0.020 0.000 1.090 73 V CA -1.069 61.234 62.300 0.005 0.000 0.930 73 V CB 1.864 33.702 31.823 0.025 0.000 1.014 73 V HN 0.619 nan 8.190 nan 0.000 0.425 74 I N 6.159 126.756 120.570 0.044 0.000 2.337 74 I HA 0.342 4.512 4.170 0.000 0.000 0.291 74 I C 1.054 177.276 176.117 0.175 0.000 1.046 74 I CA -0.108 61.238 61.300 0.076 0.000 1.324 74 I CB 0.797 38.857 38.000 0.099 0.000 1.409 74 I HN 0.790 nan 8.210 nan 0.000 0.494 75 H N 3.583 122.681 119.070 0.047 0.000 2.482 75 H HA 0.041 4.597 4.556 0.000 0.000 0.286 75 H C 0.543 175.896 175.328 0.043 0.000 1.017 75 H CA 0.297 56.367 56.048 0.037 0.000 1.322 75 H CB 0.577 30.353 29.762 0.024 0.000 1.426 75 H HN 0.716 nan 8.280 nan 0.000 0.546 76 S N -0.639 115.168 115.700 0.178 0.000 2.622 76 S HA 0.195 4.665 4.470 0.000 0.000 0.275 76 S C -1.402 173.262 174.600 0.107 0.000 1.112 76 S CA -1.104 57.165 58.200 0.116 0.000 0.837 76 S CB 1.400 64.650 63.200 0.083 0.000 1.082 76 S HN -0.098 nan 8.310 nan 0.000 0.456 77 V N 2.938 122.902 119.914 0.083 0.000 2.333 77 V HA 0.365 4.486 4.120 0.000 0.000 0.274 77 V C -0.080 176.039 176.094 0.041 0.000 1.028 77 V CA -0.311 62.033 62.300 0.073 0.000 0.851 77 V CB 1.131 32.976 31.823 0.037 0.000 1.000 77 V HN 0.972 nan 8.190 nan 0.000 0.456 78 D N 2.895 123.320 120.400 0.042 0.000 2.240 78 D HA 0.064 4.704 4.640 0.000 0.000 0.206 78 D C 0.753 177.062 176.300 0.015 0.000 0.963 78 D CA 0.797 54.812 54.000 0.026 0.000 0.863 78 D CB 0.795 41.611 40.800 0.026 0.000 0.973 78 D HN 0.682 nan 8.370 nan 0.000 0.501 79 E N 0.055 120.265 120.200 0.017 0.000 2.331 79 E HA 0.448 4.798 4.350 0.000 0.000 0.275 79 E C -1.793 174.813 176.600 0.010 0.000 0.895 79 E CA -0.589 55.816 56.400 0.009 0.000 0.753 79 E CB 2.433 32.137 29.700 0.007 0.000 1.216 79 E HN -0.306 nan 8.360 nan 0.000 0.434 80 V N 3.363 123.276 119.914 -0.000 0.000 2.577 80 V HA 0.456 4.576 4.120 0.000 0.000 0.303 80 V C -0.717 175.375 176.094 -0.003 0.000 1.042 80 V CA -0.830 61.468 62.300 -0.004 0.000 0.872 80 V CB 1.671 33.479 31.823 -0.026 0.000 0.998 80 V HN 0.491 nan 8.190 nan 0.000 0.423 81 V N 3.230 123.146 119.914 0.003 0.000 2.540 81 V HA 0.950 5.070 4.120 0.000 0.000 0.302 81 V C 0.136 176.232 176.094 0.003 0.000 1.035 81 V CA -0.346 61.955 62.300 0.002 0.000 0.873 81 V CB 1.732 33.558 31.823 0.006 0.000 0.992 81 V HN 1.102 nan 8.190 nan 0.000 0.428 82 A N 3.038 125.858 122.820 -0.000 0.000 2.475 82 A HA 1.055 5.375 4.320 0.000 0.000 0.301 82 A C 0.069 177.653 177.584 0.000 0.000 1.059 82 A CA 0.043 52.081 52.037 0.000 0.000 0.710 82 A CB 1.931 20.928 19.000 -0.005 0.000 1.288 82 A HN 2.107 nan 8.150 nan 0.000 0.408 83 G N 0.676 109.478 108.800 0.002 0.000 2.298 83 G HA2 0.020 3.980 3.960 0.000 0.000 0.309 83 G HA3 0.020 3.980 3.960 0.000 0.000 0.309 83 G C 0.137 175.039 174.900 0.003 0.000 1.279 83 G CA 0.014 45.115 45.100 0.002 0.000 1.042 83 G HN 0.788 nan 8.290 nan 0.000 0.480 84 K N -0.707 119.695 120.400 0.002 0.000 2.262 84 K HA 0.288 4.608 4.320 0.000 0.000 0.200 84 K C 0.700 177.301 176.600 0.003 0.000 1.049 84 K CA 0.710 56.998 56.287 0.003 0.000 0.979 84 K CB 0.423 32.924 32.500 0.002 0.000 0.773 84 K HN 0.276 nan 8.250 nan 0.000 0.474 85 I N 2.012 122.583 120.570 0.002 0.000 2.433 85 I HA 0.188 4.358 4.170 0.000 0.000 0.292 85 I C -0.129 175.990 176.117 0.002 0.000 1.001 85 I CA -1.330 59.972 61.300 0.002 0.000 1.119 85 I CB 1.657 39.657 38.000 0.001 0.000 1.289 85 I HN -0.014 nan 8.210 nan 0.000 0.438 86 I N 6.985 127.557 120.570 0.003 0.000 2.471 86 I HA 0.045 4.215 4.170 0.000 0.000 0.294 86 I C 0.237 176.355 176.117 0.002 0.000 1.123 86 I CA 0.061 61.363 61.300 0.003 0.000 1.336 86 I CB 0.094 38.097 38.000 0.004 0.000 1.430 86 I HN 0.080 nan 8.210 nan 0.000 0.533 87 V N 7.300 127.215 119.914 0.001 0.000 2.461 87 V HA 0.202 4.322 4.120 0.000 0.000 0.275 87 V C 0.670 176.763 176.094 -0.001 0.000 1.047 87 V CA -0.772 61.528 62.300 -0.000 0.000 0.955 87 V CB 1.133 32.956 31.823 -0.001 0.000 0.988 87 V HN 0.544 nan 8.190 nan 0.000 0.471 88 E N 2.007 122.206 120.200 -0.002 0.000 2.283 88 E HA 0.291 4.641 4.350 0.000 0.000 0.271 88 E C 0.079 176.677 176.600 -0.003 0.000 1.031 88 E CA -0.278 56.121 56.400 -0.002 0.000 0.868 88 E CB 1.702 31.400 29.700 -0.003 0.000 1.094 88 E HN 0.603 nan 8.360 nan 0.000 0.401 89 S N 0.672 116.369 115.700 -0.004 0.000 2.549 89 S HA 0.084 4.554 4.470 0.000 0.000 0.286 89 S C -0.197 174.400 174.600 -0.005 0.000 1.314 89 S CA -0.554 57.643 58.200 -0.005 0.000 1.062 89 S CB 0.252 63.449 63.200 -0.005 0.000 0.865 89 S HN 0.255 nan 8.310 nan 0.000 0.498 90 V N 4.465 124.377 119.914 -0.004 0.000 2.288 90 V HA 0.493 4.613 4.120 0.000 0.000 0.266 90 V C 0.865 176.956 176.094 -0.004 0.000 1.048 90 V CA -0.194 62.104 62.300 -0.004 0.000 0.842 90 V CB 0.013 31.834 31.823 -0.003 0.000 1.064 90 V HN 1.042 nan 8.190 nan 0.000 0.472 91 E N 0.000 120.197 120.200 -0.004 0.000 2.725 91 E HA 0.000 4.350 4.350 0.000 0.000 0.291 91 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 91 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440