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 3cwf_1_B DATA FIRST_RESID 33 DATA SEQUENCE TSDQRKAEEH IEKEAKYLAS LLDAGNLNNQ ANEKIIKDAG GALDVSASVI DATA SEQUENCE DTDGKVLYGS NGRSADSQKV QALVSGHEGI LSTTXNKLYY GLSLRSEGEK DATA SEQUENCE TGYVLLSAS 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.700 174.700 0.000 0.000 1.109 33 T CA 0.000 62.100 62.100 0.001 0.000 1.349 33 T CB 0.000 68.868 68.868 0.001 0.000 0.612 34 S N 1.730 117.433 115.700 0.004 0.000 2.558 34 S HA 0.169 4.639 4.470 -0.000 0.000 0.291 34 S C 0.696 175.298 174.600 0.003 0.000 1.306 34 S CA 0.492 58.695 58.200 0.005 0.000 1.056 34 S CB 0.328 63.534 63.200 0.010 0.000 0.836 34 S HN 0.297 nan 8.310 nan 0.000 0.504 35 D N 2.475 122.875 120.400 0.000 0.000 2.144 35 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 35 D C 1.848 178.150 176.300 0.003 0.000 0.978 35 D CA 1.242 55.239 54.000 -0.004 0.000 0.833 35 D CB -0.272 40.523 40.800 -0.008 0.000 0.961 35 D HN 0.817 nan 8.370 nan 0.000 0.470 36 Q N 0.794 120.601 119.800 0.011 0.000 2.050 36 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 36 Q C 2.271 178.289 176.000 0.030 0.000 0.980 36 Q CA 1.058 56.874 55.803 0.022 0.000 0.840 36 Q CB 0.087 28.840 28.738 0.024 0.000 0.898 36 Q HN 0.117 nan 8.270 nan 0.000 0.424 37 R N 0.439 120.954 120.500 0.026 0.000 2.091 37 R HA -0.158 4.181 4.340 -0.000 0.000 0.238 37 R C 2.006 178.325 176.300 0.031 0.000 1.136 37 R CA 1.755 57.873 56.100 0.031 0.000 0.959 37 R CB 0.006 30.321 30.300 0.024 0.000 0.856 37 R HN 0.158 nan 8.270 nan 0.000 0.437 38 K N -0.183 120.229 120.400 0.020 0.000 2.097 38 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 38 K C 2.096 178.716 176.600 0.034 0.000 1.050 38 K CA 1.238 57.535 56.287 0.016 0.000 0.938 38 K CB -0.088 32.406 32.500 -0.010 0.000 0.718 38 K HN 0.224 nan 8.250 nan 0.000 0.442 39 A N 1.664 124.501 122.820 0.029 0.000 1.933 39 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 39 A C 1.856 179.491 177.584 0.084 0.000 1.175 39 A CA 1.477 53.545 52.037 0.051 0.000 0.628 39 A CB -0.317 18.702 19.000 0.031 0.000 0.814 39 A HN 0.289 nan 8.150 nan 0.000 0.444 40 E N -0.317 119.927 120.200 0.072 0.000 2.072 40 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 40 E C 1.993 178.624 176.600 0.052 0.000 0.985 40 E CA 1.216 57.667 56.400 0.085 0.000 0.801 40 E CB -0.206 29.553 29.700 0.098 0.000 0.750 40 E HN 0.728 nan 8.360 nan 0.000 0.452 41 E N 0.042 120.270 120.200 0.048 0.000 2.085 41 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 41 E C 2.028 178.628 176.600 -0.001 0.000 0.994 41 E CA 1.244 57.656 56.400 0.019 0.000 0.801 41 E CB -0.142 29.577 29.700 0.032 0.000 0.743 41 E HN 0.287 nan 8.360 nan 0.000 0.453 42 H N 0.626 119.659 119.070 -0.061 0.000 2.321 42 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 42 H C 2.004 177.267 175.328 -0.107 0.000 1.087 42 H CA 1.620 57.624 56.048 -0.074 0.000 1.319 42 H CB -0.113 29.618 29.762 -0.052 0.000 1.379 42 H HN 0.116 nan 8.280 nan 0.000 0.501 43 I N 0.203 120.705 120.570 -0.113 0.000 2.286 43 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 43 I C 2.412 178.249 176.117 -0.468 0.000 1.115 43 I CA 1.617 62.788 61.300 -0.216 0.000 1.392 43 I CB -0.300 37.675 38.000 -0.041 0.000 1.065 43 I HN 0.529 nan 8.210 nan 0.000 0.418 44 E N 0.850 120.679 120.200 -0.618 0.000 2.038 44 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 44 E C 2.049 178.336 176.600 -0.521 0.000 1.000 44 E CA 1.303 57.096 56.400 -1.011 0.000 0.803 44 E CB 0.069 29.462 29.700 -0.511 0.000 0.750 44 E HN 0.288 nan 8.360 nan 0.000 0.448 45 K N 0.629 120.847 120.400 -0.303 0.000 2.057 45 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 45 K C 2.064 178.565 176.600 -0.164 0.000 1.049 45 K CA 1.367 57.542 56.287 -0.186 0.000 0.931 45 K CB -0.275 32.139 32.500 -0.143 0.000 0.714 45 K HN 0.338 nan 8.250 nan 0.000 0.440 46 E N 0.558 120.601 120.200 -0.262 0.000 2.058 46 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 46 E C 2.056 178.633 176.600 -0.038 0.000 0.997 46 E CA 1.256 57.559 56.400 -0.162 0.000 0.801 46 E CB -0.140 29.408 29.700 -0.253 0.000 0.746 46 E HN 0.297 nan 8.360 nan 0.000 0.450 47 A N 1.570 124.319 122.820 -0.117 0.000 1.902 47 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 47 A C 1.968 179.574 177.584 0.037 0.000 1.181 47 A CA 1.573 53.604 52.037 -0.009 0.000 0.623 47 A CB -0.294 18.728 19.000 0.036 0.000 0.818 47 A HN 0.050 nan 8.150 nan 0.000 0.443 48 K N -1.871 118.529 120.400 -0.001 0.000 2.097 48 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 48 K C 1.950 178.592 176.600 0.069 0.000 1.050 48 K CA 1.421 57.735 56.287 0.045 0.000 0.938 48 K CB -0.363 32.154 32.500 0.030 0.000 0.718 48 K HN 0.571 nan 8.250 nan 0.000 0.442 49 Y N 2.084 122.356 120.300 -0.047 0.000 2.081 49 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 49 Y C 1.807 177.699 175.900 -0.012 0.000 1.163 49 Y CA 1.481 59.561 58.100 -0.033 0.000 1.135 49 Y CB -0.417 38.012 38.460 -0.051 0.000 0.970 49 Y HN -0.067 nan 8.280 nan 0.000 0.498 50 L N -0.448 120.764 121.223 -0.018 0.000 2.012 50 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 50 L C 2.763 179.584 176.870 -0.081 0.000 1.073 50 L CA 1.471 56.264 54.840 -0.079 0.000 0.748 50 L CB -1.242 40.842 42.059 0.041 0.000 0.891 50 L HN 0.395 nan 8.230 nan 0.000 0.431 51 A N 0.144 122.952 122.820 -0.020 0.000 1.940 51 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 51 A C 2.492 180.049 177.584 -0.045 0.000 1.176 51 A CA 2.091 54.124 52.037 -0.007 0.000 0.631 51 A CB -0.713 18.307 19.000 0.034 0.000 0.814 51 A HN 0.568 nan 8.150 nan 0.000 0.446 52 S N -0.374 115.278 115.700 -0.080 0.000 2.442 52 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 52 S C 1.714 176.228 174.600 -0.143 0.000 1.007 52 S CA 1.424 59.566 58.200 -0.098 0.000 0.965 52 S CB -0.537 62.610 63.200 -0.089 0.000 0.773 52 S HN 0.469 nan 8.310 nan 0.000 0.504 53 L N 0.215 121.312 121.223 -0.211 0.000 2.307 53 L HA 0.343 4.683 4.340 -0.000 0.000 0.211 53 L C 0.691 177.501 176.870 -0.099 0.000 1.099 53 L CA 0.039 54.761 54.840 -0.197 0.000 0.816 53 L CB -0.310 41.573 42.059 -0.293 0.000 0.952 53 L HN 0.237 nan 8.230 nan 0.000 0.455 54 L N 0.865 122.050 121.223 -0.064 0.000 2.416 54 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 54 L C 0.173 177.033 176.870 -0.016 0.000 1.161 54 L CA -0.186 54.645 54.840 -0.016 0.000 0.845 54 L CB 0.266 42.338 42.059 0.020 0.000 1.119 54 L HN -0.030 nan 8.230 nan 0.000 0.464 55 D N 2.370 122.767 120.400 -0.005 0.000 2.402 55 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 55 D C 0.687 176.991 176.300 0.006 0.000 1.226 55 D CA -0.053 53.944 54.000 -0.004 0.000 0.918 55 D CB 1.498 42.294 40.800 -0.006 0.000 1.043 55 D HN 0.564 nan 8.370 nan 0.000 0.506 56 A N 2.938 125.755 122.820 -0.004 0.000 2.167 56 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 56 A C 1.963 179.539 177.584 -0.012 0.000 1.151 56 A CA 0.863 52.895 52.037 -0.009 0.000 0.735 56 A CB -0.086 18.899 19.000 -0.024 0.000 0.802 56 A HN 0.572 nan 8.150 nan 0.000 0.467 57 G N -0.706 108.088 108.800 -0.009 0.000 2.650 57 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 57 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 57 G C 0.481 175.380 174.900 -0.001 0.000 1.136 57 G CA 0.201 45.296 45.100 -0.009 0.000 0.789 57 G HN 0.457 nan 8.290 nan 0.000 0.536 58 N N 0.347 119.052 118.700 0.007 0.000 2.703 58 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 58 N C 0.994 176.529 175.510 0.043 0.000 1.851 58 N CA -0.238 52.823 53.050 0.018 0.000 0.826 58 N CB 1.114 39.607 38.487 0.010 0.000 1.239 58 N HN 0.063 nan 8.380 nan 0.000 0.495 59 L N 0.062 121.317 121.223 0.054 0.000 2.017 59 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 59 L C 0.899 177.900 176.870 0.219 0.000 1.073 59 L CA 1.218 56.124 54.840 0.111 0.000 0.745 59 L CB -0.049 42.044 42.059 0.057 0.000 0.894 59 L HN 0.207 nan 8.230 nan 0.000 0.432 60 N N 1.362 120.159 118.700 0.162 0.000 3.124 60 N HA 0.029 4.769 4.740 -0.000 0.000 0.284 60 N C -0.789 174.790 175.510 0.114 0.000 1.209 60 N CA -0.181 52.995 53.050 0.210 0.000 1.149 60 N CB -0.320 38.242 38.487 0.126 0.000 1.434 60 N HN 0.350 nan 8.380 nan 0.000 0.529 61 N N -0.412 118.327 118.700 0.065 0.000 2.571 61 N HA 0.191 4.931 4.740 -0.000 0.000 0.273 61 N C 0.242 175.680 175.510 -0.121 0.000 1.340 61 N CA -0.523 52.515 53.050 -0.019 0.000 0.789 61 N CB 0.876 39.358 38.487 -0.010 0.000 1.514 61 N HN -0.118 nan 8.380 nan 0.000 0.499 62 Q N 0.072 119.811 119.800 -0.102 0.000 2.297 62 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 62 Q C 1.503 177.414 176.000 -0.149 0.000 0.962 62 Q CA 1.527 57.250 55.803 -0.134 0.000 0.879 62 Q CB -0.417 28.274 28.738 -0.079 0.000 0.947 62 Q HN 0.782 nan 8.270 nan 0.000 0.462 63 A N 1.247 123.999 122.820 -0.113 0.000 1.897 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 63 A C 1.883 179.395 177.584 -0.120 0.000 1.181 63 A CA 1.196 53.177 52.037 -0.094 0.000 0.620 63 A CB -0.302 18.663 19.000 -0.059 0.000 0.821 63 A HN 0.268 nan 8.150 nan 0.000 0.443 64 N N -0.237 118.379 118.700 -0.141 0.000 2.188 64 N HA -0.151 4.588 4.740 -0.000 0.000 0.184 64 N C 1.714 177.032 175.510 -0.320 0.000 1.018 64 N CA 1.478 54.449 53.050 -0.131 0.000 0.858 64 N CB -0.338 38.149 38.487 -0.000 0.000 0.989 64 N HN 0.761 nan 8.380 nan 0.000 0.426 65 E N 1.121 120.912 120.200 -0.683 0.000 2.077 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 65 E C 1.897 178.310 176.600 -0.312 0.000 0.989 65 E CA 1.087 56.961 56.400 -0.875 0.000 0.800 65 E CB 0.094 29.301 29.700 -0.821 0.000 0.746 65 E HN 0.228 nan 8.360 nan 0.000 0.452 66 K N 0.429 120.706 120.400 -0.205 0.000 2.026 66 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 66 K C 2.160 178.725 176.600 -0.058 0.000 1.048 66 K CA 1.476 57.702 56.287 -0.101 0.000 0.929 66 K CB -0.171 32.281 32.500 -0.080 0.000 0.713 66 K HN 0.144 nan 8.250 nan 0.000 0.439 67 I N 1.414 121.948 120.570 -0.059 0.000 2.113 67 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 67 I C 2.225 178.349 176.117 0.011 0.000 1.064 67 I CA 1.090 62.376 61.300 -0.024 0.000 1.320 67 I CB -0.262 37.717 38.000 -0.034 0.000 1.028 67 I HN 0.246 nan 8.210 nan 0.000 0.406 68 I N 0.587 121.177 120.570 0.033 0.000 2.179 68 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 68 I C 2.520 178.682 176.117 0.075 0.000 1.088 68 I CA 1.589 62.947 61.300 0.096 0.000 1.357 68 I CB -1.139 37.003 38.000 0.237 0.000 1.051 68 I HN 0.286 nan 8.210 nan 0.000 0.409 69 K N 0.906 121.332 120.400 0.042 0.000 2.032 69 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 69 K C 1.689 178.307 176.600 0.031 0.000 1.048 69 K CA 1.965 58.273 56.287 0.034 0.000 0.927 69 K CB 0.054 32.557 32.500 0.007 0.000 0.712 69 K HN 0.229 nan 8.250 nan 0.000 0.441 70 D N -0.038 120.376 120.400 0.023 0.000 2.123 70 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 70 D C 1.792 178.119 176.300 0.044 0.000 0.976 70 D CA 1.243 55.259 54.000 0.027 0.000 0.831 70 D CB -0.262 40.550 40.800 0.020 0.000 0.974 70 D HN 0.337 nan 8.370 nan 0.000 0.469 71 A N 1.134 123.989 122.820 0.058 0.000 1.877 71 A HA -0.032 4.287 4.320 -0.000 0.000 0.216 71 A C 2.390 180.014 177.584 0.067 0.000 1.186 71 A CA 2.177 54.263 52.037 0.082 0.000 0.620 71 A CB -1.255 17.805 19.000 0.100 0.000 0.822 71 A HN 0.282 nan 8.150 nan 0.000 0.443 72 G N -0.458 108.379 108.800 0.061 0.000 2.553 72 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.218 72 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.218 72 G C 1.577 176.502 174.900 0.041 0.000 1.195 72 G CA 1.510 46.641 45.100 0.052 0.000 0.779 72 G HN 0.794 nan 8.290 nan 0.000 0.577 73 G N 0.698 109.520 108.800 0.037 0.000 2.408 73 G HA2 0.118 4.078 3.960 -0.000 0.000 0.217 73 G HA3 0.118 4.078 3.960 -0.000 0.000 0.217 73 G C 2.017 176.934 174.900 0.028 0.000 1.150 73 G CA 1.465 46.582 45.100 0.029 0.000 0.776 73 G HN 0.728 nan 8.290 nan 0.000 0.542 74 A N 0.180 123.020 122.820 0.033 0.000 1.968 74 A HA 0.285 4.604 4.320 -0.000 0.000 0.217 74 A C 2.187 179.789 177.584 0.030 0.000 1.169 74 A CA 0.748 52.803 52.037 0.030 0.000 0.638 74 A CB -0.173 18.849 19.000 0.036 0.000 0.812 74 A HN 0.335 nan 8.150 nan 0.000 0.446 75 L N -1.075 120.170 121.223 0.036 0.000 2.607 75 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 75 L C -0.353 176.547 176.870 0.050 0.000 1.123 75 L CA 0.041 54.903 54.840 0.036 0.000 0.890 75 L CB -0.160 41.914 42.059 0.025 0.000 1.103 75 L HN 0.256 nan 8.230 nan 0.000 0.468 76 D N 1.044 121.467 120.400 0.039 0.000 2.746 76 D HA -0.118 4.522 4.640 -0.000 0.000 0.236 76 D C -0.277 176.041 176.300 0.030 0.000 1.129 76 D CA 0.896 54.916 54.000 0.034 0.000 0.691 76 D CB -1.315 39.508 40.800 0.039 0.000 1.077 76 D HN 0.261 nan 8.370 nan 0.000 0.432 77 V N -3.729 116.200 119.914 0.025 0.000 3.040 77 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 77 V C 0.159 176.263 176.094 0.017 0.000 1.115 77 V CA -0.798 61.510 62.300 0.013 0.000 0.998 77 V CB 2.495 34.325 31.823 0.012 0.000 1.042 77 V HN 0.043 nan 8.190 nan 0.000 0.433 78 S N 1.435 117.139 115.700 0.006 0.000 2.442 78 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 78 S C -0.164 174.460 174.600 0.039 0.000 1.131 78 S CA 0.233 58.446 58.200 0.021 0.000 1.092 78 S CB 0.450 63.654 63.200 0.008 0.000 0.998 78 S HN 1.879 nan 8.310 nan 0.000 0.478 79 A N 3.994 126.850 122.820 0.059 0.000 2.371 79 A HA 0.797 5.116 4.320 -0.000 0.000 0.311 79 A C -0.511 177.120 177.584 0.078 0.000 1.068 79 A CA -0.629 51.453 52.037 0.075 0.000 0.744 79 A CB 1.714 20.763 19.000 0.082 0.000 1.239 79 A HN 0.699 nan 8.150 nan 0.000 0.435 80 S N 0.216 115.953 115.700 0.061 0.000 2.526 80 S HA 0.642 5.111 4.470 -0.000 0.000 0.293 80 S C -0.715 173.857 174.600 -0.047 0.000 1.092 80 S CA -0.511 57.696 58.200 0.011 0.000 0.980 80 S CB 1.797 65.005 63.200 0.014 0.000 1.048 80 S HN 0.660 nan 8.310 nan 0.000 0.483 81 V N 3.471 123.247 119.914 -0.230 0.000 2.398 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 81 V C -0.749 175.179 176.094 -0.277 0.000 1.026 81 V CA -0.472 61.642 62.300 -0.310 0.000 0.868 81 V CB 1.076 32.551 31.823 -0.579 0.000 0.982 81 V HN 0.721 nan 8.190 nan 0.000 0.443 82 I N 4.384 124.903 120.570 -0.086 0.000 2.509 82 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 82 I C -0.129 176.015 176.117 0.046 0.000 1.020 82 I CA -0.533 60.768 61.300 0.002 0.000 1.088 82 I CB 1.973 40.024 38.000 0.084 0.000 1.267 82 I HN 0.751 nan 8.210 nan 0.000 0.430 83 D N 1.865 122.279 120.400 0.023 0.000 2.433 83 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 83 D C 1.227 177.584 176.300 0.094 0.000 1.226 83 D CA -0.152 53.857 54.000 0.015 0.000 1.015 83 D CB 0.367 41.165 40.800 -0.003 0.000 1.091 83 D HN 0.671 nan 8.370 nan 0.000 0.527 84 T N -3.496 111.077 114.554 0.032 0.000 2.962 84 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 84 T C 0.812 175.590 174.700 0.130 0.000 1.088 84 T CA 0.842 62.994 62.100 0.086 0.000 1.127 84 T CB -0.306 68.557 68.868 -0.008 0.000 0.883 84 T HN 0.331 nan 8.240 nan 0.000 0.493 85 D N 1.311 121.756 120.400 0.074 0.000 2.349 85 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 85 D C 1.712 178.038 176.300 0.043 0.000 1.029 85 D CA 0.841 54.871 54.000 0.050 0.000 0.879 85 D CB -0.135 40.681 40.800 0.026 0.000 0.906 85 D HN 0.660 nan 8.370 nan 0.000 0.528 86 G N 1.578 110.418 108.800 0.067 0.000 2.157 86 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 86 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 86 G C 0.433 175.337 174.900 0.007 0.000 0.979 86 G CA 0.128 45.241 45.100 0.021 0.000 0.650 86 G HN 0.384 nan 8.290 nan 0.000 0.529 87 K N 0.851 121.260 120.400 0.015 0.000 2.276 87 K HA 0.531 4.851 4.320 -0.000 0.000 0.283 87 K C 0.375 176.967 176.600 -0.013 0.000 1.044 87 K CA -0.561 55.726 56.287 0.001 0.000 0.944 87 K CB 0.920 33.422 32.500 0.004 0.000 1.012 87 K HN 0.025 nan 8.250 nan 0.000 0.472 88 V N 7.061 126.962 119.914 -0.022 0.000 2.432 88 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 88 V C 1.342 177.399 176.094 -0.061 0.000 1.046 88 V CA -0.253 62.017 62.300 -0.049 0.000 0.945 88 V CB 0.983 32.788 31.823 -0.031 0.000 0.992 88 V HN 0.843 nan 8.190 nan 0.000 0.471 89 L N 4.714 125.844 121.223 -0.154 0.000 2.102 89 L HA 0.191 4.531 4.340 -0.000 0.000 0.202 89 L C 0.345 177.216 176.870 0.002 0.000 1.076 89 L CA 1.016 55.779 54.840 -0.127 0.000 0.761 89 L CB -0.090 41.799 42.059 -0.282 0.000 0.921 89 L HN 0.814 nan 8.230 nan 0.000 0.444 90 Y N -2.461 117.855 120.300 0.027 0.000 2.702 90 Y HA 0.715 5.265 4.550 0.000 0.000 0.336 90 Y C -0.544 175.373 175.900 0.030 0.000 1.203 90 Y CA -1.327 56.788 58.100 0.024 0.000 1.072 90 Y CB 0.760 39.231 38.460 0.019 0.000 1.327 90 Y HN -0.157 nan 8.280 nan 0.000 0.456 91 G N -0.303 108.626 108.800 0.215 0.000 2.696 91 G HA2 0.440 4.400 3.960 -0.000 0.000 0.295 91 G HA3 0.440 4.400 3.960 -0.000 0.000 0.295 91 G C 0.074 175.059 174.900 0.142 0.000 1.398 91 G CA -0.568 44.625 45.100 0.155 0.000 0.920 91 G HN 1.237 nan 8.290 nan 0.000 0.492 92 S N 0.052 115.823 115.700 0.119 0.000 2.419 92 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 92 S C 1.258 175.894 174.600 0.061 0.000 1.019 92 S CA 1.662 59.912 58.200 0.083 0.000 0.982 92 S CB -0.019 63.224 63.200 0.071 0.000 0.789 92 S HN 0.434 nan 8.310 nan 0.000 0.490 93 N N 1.242 119.977 118.700 0.059 0.000 2.351 93 N HA 0.398 5.138 4.740 -0.000 0.000 0.254 93 N C 0.093 175.631 175.510 0.046 0.000 1.241 93 N CA 0.726 53.803 53.050 0.045 0.000 0.883 93 N CB 0.811 39.321 38.487 0.038 0.000 1.202 93 N HN 0.683 nan 8.380 nan 0.000 0.512 94 G N 0.587 109.420 108.800 0.056 0.000 2.587 94 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 94 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 94 G C -0.807 174.129 174.900 0.060 0.000 1.236 94 G CA -0.998 44.134 45.100 0.053 0.000 0.820 94 G HN 0.298 nan 8.290 nan 0.000 0.645 95 R N 0.702 121.236 120.500 0.057 0.000 3.710 95 R HA 0.485 4.825 4.340 -0.000 0.000 0.201 95 R C 0.562 176.881 176.300 0.032 0.000 1.641 95 R CA 0.580 56.711 56.100 0.052 0.000 1.390 95 R CB -0.734 29.600 30.300 0.057 0.000 1.341 95 R HN 1.148 nan 8.270 nan 0.000 0.728 96 S N 0.049 115.768 115.700 0.031 0.000 2.579 96 S HA 0.855 5.325 4.470 -0.000 0.000 0.272 96 S C -1.305 173.314 174.600 0.030 0.000 1.141 96 S CA -0.761 57.455 58.200 0.026 0.000 0.843 96 S CB 2.305 65.523 63.200 0.030 0.000 1.122 96 S HN 0.352 nan 8.310 nan 0.000 0.468 97 A N 0.860 123.695 122.820 0.025 0.000 2.566 97 A HA 0.653 4.972 4.320 -0.000 0.000 0.297 97 A C -1.209 176.383 177.584 0.013 0.000 1.059 97 A CA -0.701 51.356 52.037 0.033 0.000 0.691 97 A CB 1.177 20.183 19.000 0.010 0.000 1.282 97 A HN 0.981 nan 8.150 nan 0.000 0.401 98 D N 1.463 121.878 120.400 0.024 0.000 2.472 98 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 98 D C 1.421 177.664 176.300 -0.095 0.000 1.174 98 D CA 1.333 55.310 54.000 -0.039 0.000 0.883 98 D CB 0.944 41.680 40.800 -0.108 0.000 1.149 98 D HN 0.472 nan 8.370 nan 0.000 0.488 99 S N 2.758 118.410 115.700 -0.080 0.000 2.359 99 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 99 S C 1.683 176.206 174.600 -0.128 0.000 1.035 99 S CA 1.552 59.699 58.200 -0.089 0.000 1.018 99 S CB -0.102 63.058 63.200 -0.066 0.000 0.876 99 S HN 0.651 nan 8.310 nan 0.000 0.448 100 Q N 0.032 119.743 119.800 -0.149 0.000 2.084 100 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 100 Q C 2.276 178.139 176.000 -0.227 0.000 0.978 100 Q CA 1.218 56.915 55.803 -0.177 0.000 0.844 100 Q CB -0.088 28.547 28.738 -0.172 0.000 0.898 100 Q HN 0.327 nan 8.270 nan 0.000 0.426 101 K N 0.156 120.390 120.400 -0.277 0.000 2.097 101 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 101 K C 2.117 178.572 176.600 -0.242 0.000 1.050 101 K CA 0.830 56.939 56.287 -0.296 0.000 0.938 101 K CB -0.553 31.711 32.500 -0.393 0.000 0.718 101 K HN 0.094 nan 8.250 nan 0.000 0.442 102 V N 2.108 121.900 119.914 -0.204 0.000 2.307 102 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 102 V C 2.478 178.428 176.094 -0.239 0.000 1.045 102 V CA 1.604 63.779 62.300 -0.209 0.000 1.024 102 V CB -0.526 31.215 31.823 -0.136 0.000 0.651 102 V HN 0.360 nan 8.190 nan 0.000 0.449 103 Q N -0.042 119.640 119.800 -0.196 0.000 2.077 103 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 103 Q C 2.438 178.291 176.000 -0.246 0.000 0.989 103 Q CA 1.997 57.687 55.803 -0.189 0.000 0.853 103 Q CB -0.484 28.161 28.738 -0.156 0.000 0.907 103 Q HN 0.682 nan 8.270 nan 0.000 0.418 104 A N 0.989 123.632 122.820 -0.294 0.000 1.883 104 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 104 A C 2.115 179.514 177.584 -0.309 0.000 1.186 104 A CA 1.221 53.024 52.037 -0.390 0.000 0.624 104 A CB -0.790 17.984 19.000 -0.377 0.000 0.822 104 A HN 0.293 nan 8.150 nan 0.000 0.444 105 L N -0.456 120.556 121.223 -0.351 0.000 2.012 105 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 105 L C 2.528 179.017 176.870 -0.635 0.000 1.073 105 L CA 1.380 55.894 54.840 -0.544 0.000 0.748 105 L CB -0.579 40.987 42.059 -0.822 0.000 0.891 105 L HN 0.267 nan 8.230 nan 0.000 0.431 106 V N -0.403 119.210 119.914 -0.501 0.000 2.490 106 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 106 V C 2.522 178.579 176.094 -0.062 0.000 1.061 106 V CA 1.865 64.044 62.300 -0.202 0.000 1.064 106 V CB -0.568 31.182 31.823 -0.121 0.000 0.670 106 V HN 0.641 nan 8.190 nan 0.000 0.461 107 S N -0.101 115.542 115.700 -0.096 0.000 2.607 107 S HA 0.214 4.684 4.470 -0.000 0.000 0.224 107 S C 1.598 176.257 174.600 0.098 0.000 0.969 107 S CA 0.911 59.102 58.200 -0.016 0.000 0.927 107 S CB 0.339 63.486 63.200 -0.089 0.000 0.772 107 S HN 1.158 nan 8.310 nan 0.000 0.533 108 G N 0.085 108.943 108.800 0.098 0.000 2.179 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 108 G C -0.218 174.767 174.900 0.141 0.000 0.990 108 G CA -0.086 45.093 45.100 0.132 0.000 0.646 108 G HN 0.648 nan 8.290 nan 0.000 0.517 109 H N 1.219 120.251 119.070 -0.064 0.000 2.652 109 H HA 0.690 5.246 4.556 -0.000 0.000 0.349 109 H C 0.581 175.854 175.328 -0.092 0.000 1.099 109 H CA 0.478 56.479 56.048 -0.078 0.000 1.417 109 H CB 0.788 30.489 29.762 -0.102 0.000 1.457 109 H HN 0.547 nan 8.280 nan 0.000 0.568 110 E N 0.251 120.444 120.200 -0.012 0.000 2.446 110 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 110 E C 0.107 176.569 176.600 -0.230 0.000 0.969 110 E CA -0.529 55.812 56.400 -0.099 0.000 0.800 110 E CB 2.762 32.433 29.700 -0.048 0.000 1.341 110 E HN 0.753 nan 8.360 nan 0.000 0.460 111 G N 0.703 109.184 108.800 -0.532 0.000 2.527 111 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 111 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 111 G C -0.581 173.806 174.900 -0.856 0.000 1.291 111 G CA -0.617 43.982 45.100 -0.834 0.000 0.904 111 G HN 0.374 nan 8.290 nan 0.000 0.577 112 I N 1.866 122.254 120.570 -0.303 0.000 2.587 112 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 112 I C 1.143 177.241 176.117 -0.032 0.000 1.134 112 I CA 0.378 61.660 61.300 -0.032 0.000 1.410 112 I CB -0.255 37.812 38.000 0.112 0.000 1.392 112 I HN 0.383 nan 8.210 nan 0.000 0.545 113 L N 4.948 126.175 121.223 0.007 0.000 2.375 113 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 113 L C 1.056 177.936 176.870 0.016 0.000 1.058 113 L CA -0.568 54.269 54.840 -0.006 0.000 0.803 113 L CB 1.083 43.108 42.059 -0.056 0.000 1.212 113 L HN 0.690 nan 8.230 nan 0.000 0.451 114 S N 0.771 116.452 115.700 -0.030 0.000 3.940 114 S HA 0.319 4.789 4.470 -0.000 0.000 0.210 114 S C 0.227 174.804 174.600 -0.038 0.000 1.419 114 S CA -0.294 57.896 58.200 -0.015 0.000 0.912 114 S CB -0.066 63.127 63.200 -0.012 0.000 1.489 114 S HN 0.601 nan 8.310 nan 0.000 0.469 115 T N 1.365 115.922 114.554 0.005 0.000 2.732 115 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 115 T C 0.600 175.319 174.700 0.032 0.000 0.993 115 T CA 0.832 62.941 62.100 0.015 0.000 0.966 115 T CB 0.705 69.680 68.868 0.178 0.000 1.047 115 T HN 0.807 nan 8.240 nan 0.000 0.527 119 K N 2.204 122.658 120.400 0.089 0.000 2.511 119 K HA -0.013 4.307 4.320 -0.000 0.000 0.277 119 K C -0.314 176.329 176.600 0.071 0.000 1.025 119 K CA 0.062 56.389 56.287 0.067 0.000 1.112 119 K CB 0.041 32.607 32.500 0.110 0.000 0.859 119 K HN 0.222 nan 8.250 nan 0.000 0.485 120 L N 6.772 127.965 121.223 -0.049 0.000 2.313 120 L HA 0.287 4.627 4.340 -0.000 0.000 0.282 120 L C -1.398 175.391 176.870 -0.135 0.000 1.092 120 L CA 0.279 55.113 54.840 -0.010 0.000 0.831 120 L CB -0.140 41.924 42.059 0.008 0.000 1.159 120 L HN 0.583 nan 8.230 nan 0.000 0.442 121 Y N 4.651 124.999 120.300 0.080 0.000 2.477 121 Y HA 0.481 5.031 4.550 0.000 0.000 0.347 121 Y C -1.134 174.849 175.900 0.139 0.000 0.981 121 Y CA -0.516 57.635 58.100 0.085 0.000 1.033 121 Y CB 1.914 40.394 38.460 0.033 0.000 1.245 121 Y HN 0.501 nan 8.280 nan 0.000 0.455 122 Y N 1.086 121.488 120.300 0.169 0.000 2.396 122 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 122 Y C -0.429 175.533 175.900 0.103 0.000 1.034 122 Y CA -0.851 57.315 58.100 0.111 0.000 1.057 122 Y CB 1.910 40.411 38.460 0.068 0.000 1.220 122 Y HN 0.702 nan 8.280 nan 0.000 0.440 123 G N 5.516 114.217 108.800 -0.165 0.000 2.524 123 G HA2 0.698 4.658 3.960 -0.000 0.000 0.310 123 G HA3 0.698 4.658 3.960 -0.000 0.000 0.310 123 G C -2.159 172.728 174.900 -0.021 0.000 1.279 123 G CA -0.830 44.266 45.100 -0.006 0.000 0.974 123 G HN 0.637 nan 8.290 nan 0.000 0.484 124 L N 1.031 122.338 121.223 0.141 0.000 2.422 124 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 124 L C 0.506 177.500 176.870 0.206 0.000 0.984 124 L CA -1.038 53.899 54.840 0.162 0.000 0.819 124 L CB 2.603 44.780 42.059 0.196 0.000 1.330 124 L HN 0.708 nan 8.230 nan 0.000 0.410 125 S N 2.395 118.202 115.700 0.178 0.000 2.584 125 S HA 0.703 5.173 4.470 -0.000 0.000 0.273 125 S C -0.572 174.011 174.600 -0.028 0.000 1.311 125 S CA -0.700 57.538 58.200 0.063 0.000 1.034 125 S CB 0.937 64.155 63.200 0.031 0.000 0.939 125 S HN 0.448 nan 8.310 nan 0.000 0.513 126 L N 2.198 123.342 121.223 -0.133 0.000 2.334 126 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 126 L C 0.329 177.136 176.870 -0.106 0.000 1.014 126 L CA -0.759 54.029 54.840 -0.087 0.000 0.815 126 L CB 1.558 43.572 42.059 -0.075 0.000 1.268 126 L HN 0.697 nan 8.230 nan 0.000 0.428 127 R N 1.344 121.807 120.500 -0.062 0.000 2.686 127 R HA 0.638 4.978 4.340 -0.000 0.000 0.283 127 R C -1.197 175.080 176.300 -0.038 0.000 0.978 127 R CA -0.672 55.395 56.100 -0.055 0.000 0.897 127 R CB 2.401 32.677 30.300 -0.040 0.000 1.192 127 R HN 0.521 nan 8.270 nan 0.000 0.457 128 S N 1.046 116.724 115.700 -0.037 0.000 2.614 128 S HA 0.425 4.895 4.470 -0.000 0.000 0.288 128 S C -0.122 174.465 174.600 -0.022 0.000 1.137 128 S CA 0.547 58.731 58.200 -0.026 0.000 0.992 128 S CB 1.305 64.491 63.200 -0.024 0.000 1.026 128 S HN 0.820 nan 8.310 nan 0.000 0.486 129 E N 1.943 122.133 120.200 -0.016 0.000 2.360 129 E HA -0.136 4.213 4.350 -0.000 0.000 0.238 129 E C 1.539 178.131 176.600 -0.013 0.000 1.186 129 E CA 1.547 57.939 56.400 -0.013 0.000 0.719 129 E CB -2.557 27.136 29.700 -0.012 0.000 1.236 129 E HN 2.590 nan 8.360 nan 0.000 0.386 130 G N -1.895 106.896 108.800 -0.015 0.000 2.157 130 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.239 130 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.239 130 G C -0.068 174.821 174.900 -0.018 0.000 0.982 130 G CA 0.516 45.608 45.100 -0.014 0.000 0.650 130 G HN 1.125 nan 8.290 nan 0.000 0.527 131 E N -0.247 119.938 120.200 -0.025 0.000 2.293 131 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 131 E C -0.259 176.311 176.600 -0.051 0.000 0.879 131 E CA -1.027 55.354 56.400 -0.032 0.000 0.756 131 E CB 1.868 31.551 29.700 -0.028 0.000 1.208 131 E HN 0.299 nan 8.360 nan 0.000 0.428 132 K N 0.665 121.025 120.400 -0.067 0.000 2.416 132 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 132 K C 0.760 177.279 176.600 -0.135 0.000 1.037 132 K CA 0.449 56.664 56.287 -0.120 0.000 0.995 132 K CB 0.351 32.767 32.500 -0.141 0.000 0.938 132 K HN 0.582 nan 8.250 nan 0.000 0.475 133 T N 0.267 114.725 114.554 -0.160 0.000 2.975 133 T HA 0.387 4.737 4.350 -0.000 0.000 0.257 133 T C 0.674 175.265 174.700 -0.182 0.000 1.003 133 T CA 0.040 62.062 62.100 -0.131 0.000 0.932 133 T CB 0.587 69.408 68.868 -0.079 0.000 1.087 133 T HN 0.658 nan 8.240 nan 0.000 0.512 134 G N -0.076 108.524 108.800 -0.332 0.000 2.323 134 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 134 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 134 G C -2.393 172.108 174.900 -0.665 0.000 1.278 134 G CA -1.029 43.828 45.100 -0.405 0.000 0.860 134 G HN 0.210 nan 8.290 nan 0.000 0.504 135 Y N -1.817 118.465 120.300 -0.030 0.000 2.553 135 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 135 Y C -0.183 175.704 175.900 -0.022 0.000 1.019 135 Y CA -0.990 57.099 58.100 -0.018 0.000 1.032 135 Y CB 2.451 40.899 38.460 -0.019 0.000 1.284 135 Y HN 0.529 nan 8.280 nan 0.000 0.466 136 V N 4.138 124.155 119.914 0.173 0.000 2.459 136 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 136 V C -1.611 174.568 176.094 0.142 0.000 1.029 136 V CA -0.724 61.648 62.300 0.120 0.000 0.874 136 V CB 1.589 33.470 31.823 0.098 0.000 0.985 136 V HN 0.639 nan 8.190 nan 0.000 0.438 137 L N 7.196 128.489 121.223 0.116 0.000 2.381 137 L HA 0.721 5.061 4.340 -0.000 0.000 0.274 137 L C -1.353 175.603 176.870 0.144 0.000 0.988 137 L CA -0.111 54.809 54.840 0.134 0.000 0.824 137 L CB 1.636 43.756 42.059 0.102 0.000 1.263 137 L HN 0.606 nan 8.230 nan 0.000 0.410 138 L N 3.623 124.952 121.223 0.176 0.000 2.334 138 L HA 0.683 5.023 4.340 -0.000 0.000 0.276 138 L C 0.008 176.926 176.870 0.079 0.000 1.014 138 L CA 0.027 54.940 54.840 0.121 0.000 0.815 138 L CB 1.966 44.087 42.059 0.103 0.000 1.268 138 L HN 0.627 nan 8.230 nan 0.000 0.428 139 S N 1.386 117.061 115.700 -0.043 0.000 2.502 139 S HA 0.863 5.333 4.470 -0.000 0.000 0.304 139 S C -0.723 173.777 174.600 -0.168 0.000 1.097 139 S CA -0.527 57.507 58.200 -0.277 0.000 1.045 139 S CB 1.246 64.276 63.200 -0.283 0.000 1.019 139 S HN 0.697 nan 8.310 nan 0.000 0.481 140 A N 3.730 126.440 122.820 -0.183 0.000 2.249 140 A HA 0.723 5.043 4.320 -0.000 0.000 0.314 140 A C 0.611 178.129 177.584 -0.111 0.000 1.290 140 A CA -0.336 51.648 52.037 -0.090 0.000 0.893 140 A CB 0.384 19.366 19.000 -0.030 0.000 1.165 140 A HN 1.150 nan 8.150 nan 0.000 0.530 141 S N 0.000 115.657 115.700 -0.072 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 141 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517