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 3d10_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE HE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 S N 0.538 116.246 115.700 0.013 0.000 2.606 1 S HA 0.214 4.718 4.470 0.058 0.000 0.257 1 S C 0.785 175.393 174.600 0.013 0.000 1.327 1 S CA -0.207 58.000 58.200 0.011 0.000 0.984 1 S CB 0.769 63.974 63.200 0.009 0.000 0.941 1 S HN 0.737 nan 8.310 nan 0.000 0.576 2 E N -0.079 120.127 120.200 0.011 0.000 2.118 2 E HA -0.131 4.254 4.350 0.058 0.000 0.195 2 E C 1.825 178.433 176.600 0.013 0.000 0.992 2 E CA 0.854 57.261 56.400 0.012 0.000 0.804 2 E CB -0.531 29.174 29.700 0.007 0.000 0.741 2 E HN 0.616 nan 8.360 nan 0.000 0.458 3 L N 1.723 122.952 121.223 0.009 0.000 2.017 3 L HA -0.153 4.222 4.340 0.058 0.000 0.208 3 L C 1.993 178.874 176.870 0.018 0.000 1.073 3 L CA 1.831 56.676 54.840 0.009 0.000 0.745 3 L CB -0.518 41.543 42.059 0.003 0.000 0.894 3 L HN 0.016 nan 8.230 nan 0.000 0.432 4 E N -0.551 119.660 120.200 0.020 0.000 2.085 4 E HA -0.257 4.128 4.350 0.058 0.000 0.194 4 E C 2.132 178.753 176.600 0.035 0.000 0.994 4 E CA 1.582 57.998 56.400 0.026 0.000 0.801 4 E CB -0.102 29.611 29.700 0.023 0.000 0.743 4 E HN 0.488 nan 8.360 nan 0.000 0.453 5 K N 0.357 120.777 120.400 0.032 0.000 2.057 5 K HA -0.125 4.229 4.320 0.058 0.000 0.207 5 K C 2.228 178.858 176.600 0.049 0.000 1.049 5 K CA 1.048 57.359 56.287 0.039 0.000 0.931 5 K CB -0.160 32.359 32.500 0.033 0.000 0.714 5 K HN 0.062 nan 8.250 nan 0.000 0.440 6 A N 1.449 124.294 122.820 0.043 0.000 1.908 6 A HA -0.187 4.168 4.320 0.058 0.000 0.218 6 A C 2.158 179.780 177.584 0.064 0.000 1.181 6 A CA 1.622 53.688 52.037 0.049 0.000 0.627 6 A CB -0.474 18.545 19.000 0.032 0.000 0.818 6 A HN 0.193 nan 8.150 nan 0.000 0.445 7 M N -1.012 118.623 119.600 0.059 0.000 2.132 7 M HA -0.113 4.401 4.480 0.058 0.000 0.263 7 M C 2.086 178.448 176.300 0.103 0.000 1.065 7 M CA 1.297 56.644 55.300 0.078 0.000 1.122 7 M CB -0.381 32.258 32.600 0.064 0.000 1.365 7 M HN 0.233 nan 8.290 nan 0.000 0.411 8 V N 0.342 120.307 119.914 0.085 0.000 2.490 8 V HA -0.233 3.922 4.120 0.058 0.000 0.250 8 V C 2.560 178.723 176.094 0.116 0.000 1.061 8 V CA 1.920 64.276 62.300 0.092 0.000 1.064 8 V CB -1.025 30.841 31.823 0.072 0.000 0.670 8 V HN 0.513 nan 8.190 nan 0.000 0.461 9 A N -0.210 122.677 122.820 0.113 0.000 1.930 9 A HA -0.090 4.265 4.320 0.058 0.000 0.217 9 A C 2.159 179.854 177.584 0.185 0.000 1.175 9 A CA 1.390 53.505 52.037 0.130 0.000 0.627 9 A CB -0.408 18.657 19.000 0.108 0.000 0.815 9 A HN 0.516 nan 8.150 nan 0.000 0.443 10 L N -0.609 120.734 121.223 0.200 0.000 2.012 10 L HA -0.197 4.177 4.340 0.058 0.000 0.210 10 L C 2.457 179.557 176.870 0.384 0.000 1.073 10 L CA 1.441 56.465 54.840 0.307 0.000 0.748 10 L CB -0.658 41.540 42.059 0.232 0.000 0.891 10 L HN 0.344 nan 8.230 nan 0.000 0.431 11 I N -0.215 120.520 120.570 0.275 0.000 2.315 11 I HA -0.246 3.958 4.170 0.058 0.000 0.248 11 I C 2.120 178.273 176.117 0.060 0.000 1.117 11 I CA 1.043 62.448 61.300 0.174 0.000 1.404 11 I CB -0.369 37.669 38.000 0.065 0.000 1.071 11 I HN 0.257 nan 8.210 nan 0.000 0.419 12 D N 0.370 120.860 120.400 0.150 0.000 2.097 12 D HA -0.171 4.504 4.640 0.058 0.000 0.195 12 D C 2.220 178.628 176.300 0.179 0.000 0.989 12 D CA 1.094 55.198 54.000 0.173 0.000 0.827 12 D CB -0.473 40.416 40.800 0.148 0.000 0.966 12 D HN 0.168 nan 8.370 nan 0.000 0.456 13 V N 0.320 120.361 119.914 0.212 0.000 2.427 13 V HA -0.214 3.940 4.120 0.058 0.000 0.248 13 V C 2.070 178.271 176.094 0.179 0.000 1.051 13 V CA 1.310 63.757 62.300 0.245 0.000 1.048 13 V CB -0.506 31.501 31.823 0.307 0.000 0.666 13 V HN 0.068 nan 8.190 nan 0.000 0.456 14 F N 1.216 121.098 119.950 -0.114 0.000 2.091 14 F HA -0.255 4.302 4.527 0.051 0.000 0.299 14 F C 2.213 177.973 175.800 -0.066 0.000 1.103 14 F CA 2.612 60.375 58.000 -0.394 0.000 1.228 14 F CB -0.533 38.236 39.000 -0.384 0.000 0.984 14 F HN 0.406 nan 8.300 nan 0.000 0.477 15 H N -1.285 117.820 119.070 0.059 0.000 2.436 15 H HA -0.078 4.518 4.556 0.067 0.000 0.294 15 H C 2.204 177.461 175.328 -0.118 0.000 1.048 15 H CA 0.843 56.882 56.048 -0.016 0.000 1.353 15 H CB -0.000 29.829 29.762 0.112 0.000 1.414 15 H HN 0.390 nan 8.280 nan 0.000 0.536 16 Q N -0.065 119.750 119.800 0.024 0.000 2.061 16 Q HA -0.197 4.178 4.340 0.058 0.000 0.204 16 Q C 1.312 177.099 176.000 -0.356 0.000 0.984 16 Q CA 1.782 57.483 55.803 -0.170 0.000 0.846 16 Q CB 0.011 28.628 28.738 -0.202 0.000 0.902 16 Q HN 0.591 nan 8.270 nan 0.000 0.421 17 Y N -0.557 119.644 120.300 -0.165 0.000 2.347 17 Y HA -0.099 4.480 4.550 0.049 0.000 0.294 17 Y C 2.780 178.518 175.900 -0.271 0.000 1.117 17 Y CA 0.973 58.950 58.100 -0.205 0.000 1.184 17 Y CB -0.109 38.225 38.460 -0.211 0.000 1.047 17 Y HN 0.161 nan 8.280 nan 0.000 0.546 18 S N -0.663 114.843 115.700 -0.324 0.000 2.402 18 S HA -0.082 4.422 4.470 0.058 0.000 0.229 18 S C 2.101 176.607 174.600 -0.156 0.000 1.021 18 S CA 1.033 59.016 58.200 -0.363 0.000 0.974 18 S CB -0.965 61.757 63.200 -0.795 0.000 0.800 18 S HN 0.379 nan 8.310 nan 0.000 0.484 19 G N 0.684 109.413 108.800 -0.118 0.000 2.956 19 G HA2 0.114 4.109 3.960 0.058 0.000 0.207 19 G HA3 0.114 4.109 3.960 0.058 0.000 0.207 19 G C 1.426 176.276 174.900 -0.082 0.000 1.162 19 G CA -0.322 44.730 45.100 -0.079 0.000 0.796 19 G HN 0.487 nan 8.290 nan 0.000 0.527 20 R N -0.001 120.445 120.500 -0.090 0.000 2.062 20 R HA 0.105 4.479 4.340 0.058 0.000 0.229 20 R C 0.296 176.565 176.300 -0.051 0.000 1.128 20 R CA 1.054 57.108 56.100 -0.077 0.000 0.960 20 R CB 0.089 30.345 30.300 -0.074 0.000 0.855 20 R HN 0.495 nan 8.270 nan 0.000 0.432 21 E N -1.925 118.250 120.200 -0.042 0.000 2.433 21 E HA 0.462 4.846 4.350 0.058 0.000 0.278 21 E C -0.230 176.358 176.600 -0.021 0.000 0.976 21 E CA -0.570 55.813 56.400 -0.028 0.000 0.793 21 E CB 1.591 31.278 29.700 -0.021 0.000 1.311 21 E HN 0.134 nan 8.360 nan 0.000 0.460 22 G N 1.727 110.519 108.800 -0.013 0.000 2.574 22 G HA2 -0.319 3.676 3.960 0.058 0.000 0.286 22 G HA3 -0.319 3.676 3.960 0.058 0.000 0.286 22 G C -0.326 174.576 174.900 0.004 0.000 1.212 22 G CA 0.298 45.396 45.100 -0.003 0.000 0.979 22 G HN 0.758 nan 8.290 nan 0.000 0.557 23 D N 1.474 121.886 120.400 0.020 0.000 2.426 23 D HA 0.097 4.771 4.640 0.058 0.000 0.261 23 D C 1.663 177.991 176.300 0.047 0.000 1.245 23 D CA 0.252 54.279 54.000 0.045 0.000 0.917 23 D CB 0.369 41.213 40.800 0.073 0.000 1.123 23 D HN 0.465 nan 8.370 nan 0.000 0.508 24 K N 2.144 122.566 120.400 0.037 0.000 2.519 24 K HA -0.133 4.221 4.320 0.058 0.000 0.196 24 K C 1.075 177.748 176.600 0.121 0.000 1.041 24 K CA 0.591 56.891 56.287 0.023 0.000 0.954 24 K CB 0.159 32.642 32.500 -0.028 0.000 0.774 24 K HN 0.579 nan 8.250 nan 0.000 0.480 25 H N -0.132 118.976 119.070 0.063 0.000 2.674 25 H HA 0.196 4.786 4.556 0.057 0.000 0.274 25 H C -0.609 174.897 175.328 0.297 0.000 1.121 25 H CA -0.165 56.012 56.048 0.215 0.000 1.132 25 H CB 0.567 30.461 29.762 0.220 0.000 1.606 25 H HN -0.087 nan 8.280 nan 0.000 0.558 26 K N 1.204 121.711 120.400 0.178 0.000 2.469 26 K HA 0.322 4.677 4.320 0.058 0.000 0.254 26 K C -1.125 175.453 176.600 -0.037 0.000 0.939 26 K CA -0.842 55.534 56.287 0.149 0.000 0.812 26 K CB 3.164 35.748 32.500 0.140 0.000 1.301 26 K HN 0.026 nan 8.250 nan 0.000 0.433 27 L N 3.949 125.145 121.223 -0.045 0.000 2.283 27 L HA 0.214 4.588 4.340 0.058 0.000 0.287 27 L C 0.652 177.502 176.870 -0.034 0.000 1.073 27 L CA -0.309 54.475 54.840 -0.094 0.000 0.822 27 L CB 0.118 42.117 42.059 -0.101 0.000 1.186 27 L HN 0.535 nan 8.230 nan 0.000 0.436 28 K N 3.316 123.696 120.400 -0.034 0.000 2.117 28 K HA 0.303 4.657 4.320 0.058 0.000 0.240 28 K C 0.401 176.982 176.600 -0.032 0.000 1.031 28 K CA -0.761 55.513 56.287 -0.021 0.000 0.909 28 K CB 1.103 33.595 32.500 -0.013 0.000 1.097 28 K HN 0.337 nan 8.250 nan 0.000 0.492 29 K N 0.355 120.739 120.400 -0.027 0.000 2.074 29 K HA -0.185 4.169 4.320 0.058 0.000 0.209 29 K C 2.290 178.871 176.600 -0.033 0.000 1.048 29 K CA 2.290 58.557 56.287 -0.034 0.000 0.926 29 K CB -0.316 32.170 32.500 -0.024 0.000 0.713 29 K HN 0.779 nan 8.250 nan 0.000 0.444 30 S N 1.079 116.767 115.700 -0.020 0.000 2.402 30 S HA -0.141 4.363 4.470 0.058 0.000 0.229 30 S C 1.847 176.445 174.600 -0.003 0.000 1.021 30 S CA 1.021 59.214 58.200 -0.011 0.000 0.974 30 S CB -0.159 63.039 63.200 -0.003 0.000 0.800 30 S HN 0.307 nan 8.310 nan 0.000 0.484 31 E N 0.789 120.987 120.200 -0.004 0.000 2.072 31 E HA 0.002 4.387 4.350 0.058 0.000 0.190 31 E C 1.998 178.574 176.600 -0.040 0.000 0.982 31 E CA 0.873 57.292 56.400 0.033 0.000 0.803 31 E CB -0.288 29.419 29.700 0.011 0.000 0.755 31 E HN 0.353 nan 8.360 nan 0.000 0.453 32 L N 2.041 123.212 121.223 -0.087 0.000 2.012 32 L HA -0.229 4.146 4.340 0.058 0.000 0.210 32 L C 2.188 178.972 176.870 -0.143 0.000 1.073 32 L CA 1.934 56.688 54.840 -0.144 0.000 0.748 32 L CB -0.444 41.531 42.059 -0.141 0.000 0.891 32 L HN -0.052 nan 8.230 nan 0.000 0.431 33 K N -0.968 119.377 120.400 -0.090 0.000 2.057 33 K HA -0.185 4.170 4.320 0.058 0.000 0.207 33 K C 1.838 178.389 176.600 -0.081 0.000 1.049 33 K CA 1.494 57.740 56.287 -0.068 0.000 0.931 33 K CB -0.044 32.434 32.500 -0.038 0.000 0.714 33 K HN 0.356 nan 8.250 nan 0.000 0.440 34 E N 1.135 121.295 120.200 -0.068 0.000 2.106 34 E HA -0.176 4.209 4.350 0.058 0.000 0.192 34 E C 2.081 178.508 176.600 -0.287 0.000 0.984 34 E CA 0.652 57.030 56.400 -0.036 0.000 0.806 34 E CB -0.309 29.481 29.700 0.150 0.000 0.750 34 E HN 0.365 nan 8.360 nan 0.000 0.458 35 L N 0.687 121.507 121.223 -0.671 0.000 2.017 35 L HA -0.171 4.204 4.340 0.058 0.000 0.208 35 L C 2.343 178.971 176.870 -0.403 0.000 1.073 35 L CA 1.219 55.379 54.840 -1.134 0.000 0.745 35 L CB -0.188 41.359 42.059 -0.852 0.000 0.894 35 L HN 0.036 nan 8.230 nan 0.000 0.432 36 I N 0.026 120.484 120.570 -0.187 0.000 2.179 36 I HA -0.339 3.865 4.170 0.058 0.000 0.242 36 I C 2.156 178.240 176.117 -0.055 0.000 1.088 36 I CA 1.980 63.259 61.300 -0.034 0.000 1.357 36 I CB -0.565 37.455 38.000 0.034 0.000 1.051 36 I HN 0.384 nan 8.210 nan 0.000 0.409 37 N N 0.676 119.333 118.700 -0.071 0.000 2.104 37 N HA -0.190 4.585 4.740 0.058 0.000 0.190 37 N C 1.423 176.897 175.510 -0.061 0.000 1.024 37 N CA 1.637 54.653 53.050 -0.056 0.000 0.853 37 N CB -0.243 38.222 38.487 -0.036 0.000 1.008 37 N HN 0.491 nan 8.380 nan 0.000 0.424 38 N N -0.171 118.496 118.700 -0.056 0.000 2.368 38 N HA -0.008 4.766 4.740 0.058 0.000 0.176 38 N C 0.803 176.298 175.510 -0.026 0.000 1.021 38 N CA 0.534 53.578 53.050 -0.010 0.000 0.888 38 N CB 0.354 38.900 38.487 0.098 0.000 0.995 38 N HN 0.165 nan 8.380 nan 0.000 0.437 39 E N 0.234 120.403 120.200 -0.053 0.000 2.490 39 E HA 0.178 4.563 4.350 0.058 0.000 0.209 39 E C 0.516 177.082 176.600 -0.056 0.000 0.971 39 E CA 0.233 56.620 56.400 -0.022 0.000 0.988 39 E CB 0.839 30.553 29.700 0.024 0.000 1.029 39 E HN 0.318 nan 8.360 nan 0.000 0.496 40 L N 1.857 123.037 121.223 -0.071 0.000 3.218 40 L HA 0.170 4.545 4.340 0.058 0.000 0.279 40 L C 1.572 178.360 176.870 -0.138 0.000 1.287 40 L CA -0.015 54.774 54.840 -0.085 0.000 1.024 40 L CB 0.308 42.392 42.059 0.042 0.000 1.409 40 L HN -0.044 nan 8.230 nan 0.000 0.580 41 S N -1.932 113.616 115.700 -0.254 0.000 2.442 41 S HA -0.198 4.307 4.470 0.058 0.000 0.236 41 S C 1.420 175.806 174.600 -0.358 0.000 1.007 41 S CA 1.170 59.172 58.200 -0.330 0.000 0.965 41 S CB -0.361 62.566 63.200 -0.454 0.000 0.773 41 S HN 0.601 nan 8.310 nan 0.000 0.504 42 H N -1.177 117.796 119.070 -0.162 0.000 2.592 42 H HA 0.362 4.950 4.556 0.054 0.000 0.265 42 H C 0.623 176.030 175.328 0.132 0.000 0.955 42 H CA 0.576 56.558 56.048 -0.110 0.000 1.175 42 H CB 0.208 29.817 29.762 -0.256 0.000 1.433 42 H HN 0.405 nan 8.280 nan 0.000 0.537 43 F N -0.566 119.413 119.950 0.049 0.000 2.740 43 F HA 0.305 4.857 4.527 0.042 0.000 0.304 43 F C -0.334 175.429 175.800 -0.061 0.000 1.098 43 F CA -0.238 57.754 58.000 -0.013 0.000 1.258 43 F CB 0.520 39.505 39.000 -0.024 0.000 1.061 43 F HN -0.101 nan 8.300 nan 0.000 0.598 44 L N -0.101 121.197 121.223 0.126 0.000 2.408 44 L HA 0.325 4.699 4.340 0.058 0.000 0.268 44 L C 0.051 176.932 176.870 0.019 0.000 0.986 44 L CA -1.195 53.679 54.840 0.056 0.000 0.820 44 L CB 1.687 43.791 42.059 0.074 0.000 1.303 44 L HN -0.120 nan 8.230 nan 0.000 0.411 45 E N 2.325 122.530 120.200 0.008 0.000 2.480 45 E HA -0.044 4.340 4.350 0.058 0.000 0.258 45 E C -0.067 176.532 176.600 -0.001 0.000 0.984 45 E CA 0.156 56.556 56.400 0.000 0.000 0.930 45 E CB 0.528 30.228 29.700 0.001 0.000 0.936 45 E HN 0.520 nan 8.360 nan 0.000 0.466 46 E N 4.074 124.266 120.200 -0.014 0.000 2.608 46 E HA -0.096 4.289 4.350 0.058 0.000 0.259 46 E C -0.421 176.175 176.600 -0.007 0.000 0.951 46 E CA 0.111 56.501 56.400 -0.017 0.000 0.945 46 E CB 0.460 30.146 29.700 -0.023 0.000 0.916 46 E HN 0.454 nan 8.360 nan 0.000 0.477 47 I N 5.348 125.914 120.570 -0.007 0.000 2.352 47 I HA 0.070 4.275 4.170 0.058 0.000 0.290 47 I C 1.043 177.156 176.117 -0.006 0.000 1.036 47 I CA 0.262 61.559 61.300 -0.004 0.000 1.336 47 I CB 0.746 38.743 38.000 -0.006 0.000 1.407 47 I HN 0.519 nan 8.210 nan 0.000 0.497 48 K N 4.101 124.499 120.400 -0.004 0.000 2.517 48 K HA 0.226 4.581 4.320 0.058 0.000 0.210 48 K C -0.421 176.178 176.600 -0.002 0.000 1.166 48 K CA -0.063 56.222 56.287 -0.003 0.000 1.030 48 K CB 0.955 33.453 32.500 -0.003 0.000 0.974 48 K HN 0.469 nan 8.250 nan 0.000 0.585 49 E N 0.905 121.104 120.200 -0.002 0.000 2.224 49 E HA 0.063 4.447 4.350 0.058 0.000 0.265 49 E C 0.008 176.606 176.600 -0.002 0.000 0.878 49 E CA -0.272 56.127 56.400 -0.001 0.000 0.759 49 E CB 2.114 31.814 29.700 0.001 0.000 1.164 49 E HN -0.093 nan 8.360 nan 0.000 0.414 50 Q N 2.478 122.276 119.800 -0.003 0.000 2.156 50 Q HA -0.266 4.109 4.340 0.058 0.000 0.211 50 Q C 1.579 177.576 176.000 -0.003 0.000 0.995 50 Q CA 2.591 58.392 55.803 -0.004 0.000 0.877 50 Q CB 0.027 28.764 28.738 -0.003 0.000 0.920 50 Q HN 0.714 nan 8.270 nan 0.000 0.416 51 E N -1.608 118.591 120.200 -0.001 0.000 2.204 51 E HA -0.116 4.269 4.350 0.058 0.000 0.194 51 E C 1.737 178.338 176.600 0.001 0.000 0.989 51 E CA 1.291 57.691 56.400 0.000 0.000 0.824 51 E CB -0.216 29.486 29.700 0.002 0.000 0.756 51 E HN 0.232 nan 8.360 nan 0.000 0.477 52 V N 1.272 121.187 119.914 0.001 0.000 2.323 52 V HA -0.205 3.949 4.120 0.058 0.000 0.244 52 V C 2.477 178.570 176.094 -0.002 0.000 1.041 52 V CA 1.257 63.560 62.300 0.004 0.000 1.025 52 V CB -0.068 31.759 31.823 0.006 0.000 0.656 52 V HN 0.197 nan 8.190 nan 0.000 0.451 53 V N 0.477 120.385 119.914 -0.009 0.000 2.278 53 V HA -0.339 3.815 4.120 0.058 0.000 0.251 53 V C 2.323 178.404 176.094 -0.021 0.000 1.062 53 V CA 2.463 64.751 62.300 -0.021 0.000 1.038 53 V CB -0.751 31.060 31.823 -0.020 0.000 0.646 53 V HN 0.567 nan 8.190 nan 0.000 0.447 54 D N -0.441 119.952 120.400 -0.012 0.000 2.117 54 D HA -0.170 4.505 4.640 0.058 0.000 0.197 54 D C 2.205 178.501 176.300 -0.007 0.000 0.987 54 D CA 1.455 55.449 54.000 -0.010 0.000 0.829 54 D CB -0.228 40.570 40.800 -0.005 0.000 0.961 54 D HN 0.316 nan 8.370 nan 0.000 0.460 55 K N 0.750 121.149 120.400 -0.002 0.000 2.097 55 K HA -0.044 4.311 4.320 0.058 0.000 0.205 55 K C 1.903 178.506 176.600 0.006 0.000 1.050 55 K CA 0.610 56.900 56.287 0.005 0.000 0.938 55 K CB -0.387 32.119 32.500 0.011 0.000 0.718 55 K HN -0.043 nan 8.250 nan 0.000 0.442 56 V N 0.836 120.749 119.914 -0.001 0.000 2.295 56 V HA -0.246 3.908 4.120 0.058 0.000 0.246 56 V C 2.370 178.438 176.094 -0.044 0.000 1.049 56 V CA 1.987 64.282 62.300 -0.007 0.000 1.024 56 V CB -0.537 31.273 31.823 -0.021 0.000 0.648 56 V HN 0.369 nan 8.190 nan 0.000 0.447 57 M N 0.558 120.124 119.600 -0.056 0.000 2.082 57 M HA -0.249 4.266 4.480 0.058 0.000 0.258 57 M C 2.151 178.438 176.300 -0.021 0.000 1.071 57 M CA 2.317 57.586 55.300 -0.051 0.000 1.103 57 M CB -0.788 31.788 32.600 -0.039 0.000 1.307 57 M HN 0.425 nan 8.290 nan 0.000 0.409 58 E N -1.512 118.683 120.200 -0.009 0.000 2.147 58 E HA -0.234 4.151 4.350 0.058 0.000 0.199 58 E C 1.572 178.177 176.600 0.009 0.000 1.005 58 E CA 2.053 58.454 56.400 0.002 0.000 0.810 58 E CB -0.117 29.585 29.700 0.005 0.000 0.736 58 E HN 0.643 nan 8.360 nan 0.000 0.460 59 T N 1.215 115.777 114.554 0.013 0.000 2.737 59 T HA -0.142 4.242 4.350 0.058 0.000 0.265 59 T C 1.713 176.433 174.700 0.033 0.000 1.038 59 T CA 1.563 63.680 62.100 0.028 0.000 1.144 59 T CB -0.182 68.714 68.868 0.046 0.000 0.866 59 T HN 0.253 nan 8.240 nan 0.000 0.434 60 L N 0.419 121.656 121.223 0.023 0.000 2.509 60 L HA 0.386 4.760 4.340 0.058 0.000 0.222 60 L C 0.516 177.399 176.870 0.020 0.000 1.123 60 L CA 0.427 55.287 54.840 0.032 0.000 0.856 60 L CB -0.918 41.153 42.059 0.020 0.000 0.985 60 L HN -0.079 nan 8.230 nan 0.000 0.456 61 D N 0.549 120.956 120.400 0.012 0.000 2.435 61 D HA 0.077 4.752 4.640 0.058 0.000 0.230 61 D C 0.617 176.928 176.300 0.018 0.000 1.215 61 D CA 0.220 54.229 54.000 0.015 0.000 0.947 61 D CB -0.072 40.734 40.800 0.010 0.000 1.048 61 D HN 0.306 nan 8.370 nan 0.000 0.512 62 N N 1.702 120.414 118.700 0.020 0.000 2.376 62 N HA -0.072 4.702 4.740 0.058 0.000 0.177 62 N C 0.573 176.094 175.510 0.018 0.000 1.024 62 N CA 0.439 53.499 53.050 0.018 0.000 0.893 62 N CB 0.368 38.864 38.487 0.016 0.000 0.980 62 N HN 0.421 nan 8.380 nan 0.000 0.439 63 D N -0.540 119.874 120.400 0.022 0.000 2.349 63 D HA 0.109 4.784 4.640 0.058 0.000 0.214 63 D C 1.141 177.454 176.300 0.022 0.000 1.063 63 D CA 0.021 54.035 54.000 0.023 0.000 0.847 63 D CB -0.225 40.592 40.800 0.029 0.000 0.933 63 D HN 0.120 nan 8.370 nan 0.000 0.513 64 G N 2.148 110.960 108.800 0.020 0.000 2.187 64 G HA2 -0.336 3.659 3.960 0.058 0.000 0.261 64 G HA3 -0.336 3.659 3.960 0.058 0.000 0.261 64 G C 0.512 175.423 174.900 0.018 0.000 1.000 64 G CA 0.619 45.729 45.100 0.017 0.000 0.718 64 G HN 0.568 nan 8.290 nan 0.000 0.519 65 D N -0.209 120.205 120.400 0.023 0.000 2.324 65 D HA 0.328 5.003 4.640 0.058 0.000 0.235 65 D C 1.769 178.082 176.300 0.021 0.000 1.095 65 D CA 0.415 54.430 54.000 0.025 0.000 0.871 65 D CB -0.744 40.075 40.800 0.033 0.000 0.906 65 D HN 1.512 nan 8.370 nan 0.000 0.522 66 G N -0.197 108.613 108.800 0.017 0.000 2.166 66 G HA2 -0.289 3.706 3.960 0.058 0.000 0.260 66 G HA3 -0.289 3.706 3.960 0.058 0.000 0.260 66 G C -0.046 174.861 174.900 0.011 0.000 0.986 66 G CA 0.514 45.621 45.100 0.011 0.000 0.683 66 G HN 0.505 nan 8.290 nan 0.000 0.527 67 E N -1.529 118.685 120.200 0.022 0.000 2.392 67 E HA 0.498 4.883 4.350 0.058 0.000 0.269 67 E C -0.755 175.872 176.600 0.045 0.000 0.924 67 E CA -0.712 55.705 56.400 0.029 0.000 0.784 67 E CB 2.097 31.823 29.700 0.042 0.000 1.292 67 E HN 0.235 nan 8.360 nan 0.000 0.447 68 C N 2.695 122.032 119.300 0.062 0.000 2.264 68 C HA 0.324 4.818 4.460 0.058 0.000 0.324 68 C C -0.256 174.864 174.990 0.218 0.000 1.267 68 C CA -0.462 58.620 59.018 0.106 0.000 1.618 68 C CB -1.174 26.623 27.740 0.095 0.000 2.278 68 C HN 0.707 nan 8.230 nan 0.000 0.499 69 D N 3.123 123.632 120.400 0.181 0.000 2.506 69 D HA 0.128 4.802 4.640 0.058 0.000 0.272 69 D C 0.859 177.190 176.300 0.052 0.000 1.214 69 D CA -0.878 53.255 54.000 0.222 0.000 1.067 69 D CB 0.066 40.944 40.800 0.131 0.000 1.117 69 D HN 0.410 nan 8.370 nan 0.000 0.578 70 F N -0.173 119.530 119.950 -0.411 0.000 2.126 70 F HA -0.212 4.336 4.527 0.034 0.000 0.299 70 F C 2.268 177.888 175.800 -0.300 0.000 1.096 70 F CA 1.806 59.305 58.000 -0.835 0.000 1.255 70 F CB -0.113 38.392 39.000 -0.825 0.000 0.997 70 F HN 0.226 nan 8.300 nan 0.000 0.479 71 Q N 0.711 120.420 119.800 -0.153 0.000 2.119 71 Q HA -0.161 4.214 4.340 0.058 0.000 0.201 71 Q C 2.033 177.942 176.000 -0.152 0.000 0.972 71 Q CA 1.914 57.627 55.803 -0.150 0.000 0.847 71 Q CB -0.296 28.437 28.738 -0.008 0.000 0.903 71 Q HN 0.576 nan 8.270 nan 0.000 0.433 72 E N -1.177 118.981 120.200 -0.070 0.000 2.106 72 E HA -0.141 4.243 4.350 0.058 0.000 0.192 72 E C 1.488 178.101 176.600 0.022 0.000 0.984 72 E CA 0.752 57.146 56.400 -0.011 0.000 0.806 72 E CB -0.199 29.524 29.700 0.039 0.000 0.750 72 E HN 0.301 nan 8.360 nan 0.000 0.458 73 F N 1.366 121.209 119.950 -0.179 0.000 2.134 73 F HA -0.217 4.333 4.527 0.039 0.000 0.299 73 F C 2.031 177.720 175.800 -0.185 0.000 1.097 73 F CA 1.266 59.190 58.000 -0.126 0.000 1.264 73 F CB -0.069 38.818 39.000 -0.189 0.000 1.001 73 F HN -0.041 nan 8.300 nan 0.000 0.479 74 M N 0.362 119.657 119.600 -0.507 0.000 2.082 74 M HA -0.225 4.290 4.480 0.058 0.000 0.258 74 M C 2.557 178.672 176.300 -0.308 0.000 1.069 74 M CA 1.857 56.858 55.300 -0.500 0.000 1.102 74 M CB -1.977 30.331 32.600 -0.487 0.000 1.336 74 M HN 0.304 nan 8.290 nan 0.000 0.404 75 A N -0.078 122.630 122.820 -0.186 0.000 1.908 75 A HA -0.217 4.138 4.320 0.058 0.000 0.218 75 A C 2.100 179.638 177.584 -0.076 0.000 1.181 75 A CA 1.547 53.522 52.037 -0.104 0.000 0.627 75 A CB -1.137 17.836 19.000 -0.045 0.000 0.818 75 A HN 0.432 nan 8.150 nan 0.000 0.445 76 F N 0.966 120.787 119.950 -0.215 0.000 2.065 76 F HA -0.231 4.329 4.527 0.055 0.000 0.298 76 F C 2.317 177.951 175.800 -0.277 0.000 1.112 76 F CA 2.184 60.057 58.000 -0.211 0.000 1.212 76 F CB -0.566 38.335 39.000 -0.164 0.000 0.975 76 F HN 0.041 nan 8.300 nan 0.000 0.476 77 V N 0.493 120.091 119.914 -0.528 0.000 2.332 77 V HA -0.336 3.818 4.120 0.058 0.000 0.248 77 V C 2.738 178.614 176.094 -0.365 0.000 1.055 77 V CA 1.852 63.834 62.300 -0.531 0.000 1.038 77 V CB -1.757 29.752 31.823 -0.525 0.000 0.651 77 V HN 0.509 nan 8.190 nan 0.000 0.450 78 A N -0.547 122.104 122.820 -0.281 0.000 1.902 78 A HA -0.253 4.101 4.320 0.058 0.000 0.217 78 A C 2.275 179.748 177.584 -0.186 0.000 1.181 78 A CA 2.255 54.176 52.037 -0.194 0.000 0.623 78 A CB -0.528 18.385 19.000 -0.144 0.000 0.818 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 M N 0.001 119.473 119.600 -0.213 0.000 2.086 79 M HA -0.107 4.407 4.480 0.058 0.000 0.261 79 M C 2.042 178.206 176.300 -0.226 0.000 1.067 79 M CA 1.868 57.059 55.300 -0.181 0.000 1.116 79 M CB -0.595 31.917 32.600 -0.147 0.000 1.348 79 M HN 0.249 nan 8.290 nan 0.000 0.407 80 V N 0.216 119.906 119.914 -0.373 0.000 2.307 80 V HA -0.243 3.911 4.120 0.058 0.000 0.245 80 V C 2.339 178.294 176.094 -0.232 0.000 1.045 80 V CA 2.230 64.329 62.300 -0.335 0.000 1.024 80 V CB -1.378 30.169 31.823 -0.459 0.000 0.651 80 V HN 0.501 nan 8.190 nan 0.000 0.449 81 T N -0.386 114.039 114.554 -0.215 0.000 2.720 81 T HA -0.210 4.174 4.350 0.058 0.000 0.268 81 T C 1.936 176.572 174.700 -0.106 0.000 1.037 81 T CA 2.122 64.124 62.100 -0.164 0.000 1.144 81 T CB -0.445 68.336 68.868 -0.144 0.000 0.864 81 T HN 0.531 nan 8.240 nan 0.000 0.444 82 T N 1.770 116.274 114.554 -0.083 0.000 2.821 82 T HA 0.046 4.431 4.350 0.058 0.000 0.267 82 T C 2.398 177.118 174.700 0.034 0.000 1.046 82 T CA 1.029 63.132 62.100 0.004 0.000 1.139 82 T CB -0.443 68.417 68.868 -0.013 0.000 0.871 82 T HN 0.446 nan 8.240 nan 0.000 0.454 83 A N 0.415 123.218 122.820 -0.029 0.000 1.898 83 A HA -0.079 4.275 4.320 0.058 0.000 0.216 83 A C 2.652 180.249 177.584 0.022 0.000 1.181 83 A CA 1.216 53.247 52.037 -0.010 0.000 0.620 83 A CB -1.171 17.792 19.000 -0.061 0.000 0.819 83 A HN 0.614 nan 8.150 nan 0.000 0.442 84 C N -1.610 117.647 119.300 -0.072 0.000 2.440 84 C HA -0.055 4.440 4.460 0.058 0.000 0.278 84 C C 2.562 177.603 174.990 0.084 0.000 1.295 84 C CA 0.933 59.891 59.018 -0.099 0.000 1.738 84 C CB -1.482 25.970 27.740 -0.481 0.000 1.987 84 C HN 0.764 nan 8.230 nan 0.000 0.492 85 H N 1.361 120.402 119.070 -0.048 0.000 2.265 85 H HA -0.147 4.446 4.556 0.063 0.000 0.295 85 H C 2.078 177.466 175.328 0.099 0.000 1.084 85 H CA 2.001 58.050 56.048 0.002 0.000 1.261 85 H CB -0.056 29.687 29.762 -0.032 0.000 1.360 85 H HN 0.511 nan 8.280 nan 0.000 0.487 86 E N 0.150 120.324 120.200 -0.044 0.000 2.106 86 E HA -0.178 4.207 4.350 0.058 0.000 0.192 86 E C 2.228 178.835 176.600 0.012 0.000 0.984 86 E CA 0.483 56.816 56.400 -0.111 0.000 0.806 86 E CB -0.716 28.963 29.700 -0.035 0.000 0.750 86 E HN 0.488 nan 8.360 nan 0.000 0.458 87 F N 0.623 120.568 119.950 -0.009 0.000 2.236 87 F HA -0.209 4.352 4.527 0.057 0.000 0.302 87 F C 1.597 177.310 175.800 -0.146 0.000 1.073 87 F CA 1.207 59.175 58.000 -0.053 0.000 1.336 87 F CB -0.005 38.989 39.000 -0.010 0.000 1.040 87 F HN -0.126 nan 8.300 nan 0.000 0.507 88 F N 0.160 120.077 119.950 -0.055 0.000 2.776 88 F HA 0.177 4.744 4.527 0.066 0.000 0.300 88 F C 0.541 176.254 175.800 -0.145 0.000 1.116 88 F CA 0.046 57.984 58.000 -0.104 0.000 1.375 88 F CB -0.173 38.814 39.000 -0.021 0.000 1.109 88 F HN -0.156 nan 8.300 nan 0.000 0.585 89 E N -0.451 119.724 120.200 -0.042 0.000 2.195 89 E HA 0.175 4.560 4.350 0.058 0.000 0.271 89 E C -0.416 176.158 176.600 -0.043 0.000 0.923 89 E CA -0.786 55.584 56.400 -0.051 0.000 0.790 89 E CB 1.370 31.022 29.700 -0.080 0.000 1.155 89 E HN 0.098 nan 8.360 nan 0.000 0.402 90 H N 2.027 121.031 119.070 -0.110 0.000 2.495 90 H HA 0.275 4.865 4.556 0.057 0.000 0.350 90 H C -0.112 175.171 175.328 -0.075 0.000 1.202 90 H CA -0.405 55.596 56.048 -0.077 0.000 1.322 90 H CB 0.662 30.389 29.762 -0.058 0.000 1.544 90 H HN 0.588 nan 8.280 nan 0.000 0.565 91 E N 0.000 119.942 120.200 -0.430 0.000 2.725 91 E HA 0.000 4.385 4.350 0.058 0.000 0.291 91 E CA 0.000 56.145 56.400 -0.424 0.000 0.976 91 E CB 0.000 29.496 29.700 -0.341 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440