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 1unk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 3.592 123.785 120.200 -0.011 0.000 2.366 2 E HA 0.114 nan 4.350 nan 0.000 0.266 2 E C -1.562 175.028 176.600 -0.015 0.000 1.051 2 E CA -0.507 55.885 56.400 -0.013 0.000 0.884 2 E CB 0.779 30.466 29.700 -0.021 0.000 1.006 2 E HN -0.028 8.324 8.360 -0.014 0.000 0.417 3 L N 1.768 122.988 121.223 -0.006 0.000 2.356 3 L HA 0.186 nan 4.340 nan 0.000 0.277 3 L C -0.464 176.416 176.870 0.017 0.000 0.996 3 L CA -0.832 54.013 54.840 0.008 0.000 0.822 3 L CB 2.410 44.484 42.059 0.025 0.000 1.256 3 L HN 0.343 8.572 8.230 -0.000 0.000 0.413 4 K N 6.347 126.757 120.400 0.017 0.000 2.166 4 K HA -0.046 nan 4.320 nan 0.000 0.273 4 K C 0.214 176.928 176.600 0.190 0.000 1.095 4 K CA 0.749 57.051 56.287 0.025 0.000 0.985 4 K CB -1.143 31.241 32.500 -0.194 0.000 1.172 4 K HN 0.600 8.856 8.250 0.010 0.000 0.401 5 N N 2.600 121.368 118.700 0.113 0.000 2.424 5 N HA -0.136 nan 4.740 nan 0.000 0.178 5 N C -0.465 175.095 175.510 0.085 0.000 1.060 5 N CA 1.237 54.348 53.050 0.102 0.000 0.901 5 N CB 0.711 39.232 38.487 0.057 0.000 0.979 5 N HN 0.164 8.777 8.380 0.061 -0.196 0.451 6 S N -3.204 112.559 115.700 0.106 0.000 2.643 6 S HA 0.180 nan 4.470 nan 0.000 0.270 6 S C -0.544 174.156 174.600 0.167 0.000 1.166 6 S CA -1.292 56.952 58.200 0.074 0.000 0.815 6 S CB 2.824 66.034 63.200 0.017 0.000 1.139 6 S HN -0.847 7.657 8.310 0.121 -0.121 0.472 7 I N 0.363 120.953 120.570 0.033 0.000 2.756 7 I HA -0.286 nan 4.170 nan 0.000 0.262 7 I C 0.360 176.513 176.117 0.060 0.000 1.225 7 I CA 1.417 62.697 61.300 -0.033 0.000 1.472 7 I CB 0.130 37.867 38.000 -0.438 0.000 1.094 7 I HN 0.845 9.016 8.210 -0.065 0.000 0.454 8 S N -1.286 114.436 115.700 0.037 0.000 2.453 8 S HA -0.237 nan 4.470 nan 0.000 0.231 8 S C 0.772 175.429 174.600 0.095 0.000 1.005 8 S CA 2.578 60.806 58.200 0.047 0.000 0.949 8 S CB -0.227 62.978 63.200 0.009 0.000 0.774 8 S HN -0.579 7.684 8.310 0.013 0.055 0.510 9 D N -2.362 118.102 120.400 0.108 0.000 2.323 9 D HA 0.111 nan 4.640 nan 0.000 0.209 9 D C -1.050 175.252 176.300 0.003 0.000 0.973 9 D CA 1.104 55.116 54.000 0.021 0.000 0.874 9 D CB 1.072 41.837 40.800 -0.059 0.000 0.930 9 D HN -0.520 7.769 8.370 0.140 0.165 0.521 10 Y N -2.016 118.408 120.300 0.206 0.000 2.342 10 Y HA 0.098 nan 4.550 nan 0.000 0.334 10 Y C -0.427 175.648 175.900 0.290 0.000 1.067 10 Y CA -0.441 57.831 58.100 0.287 0.000 1.128 10 Y CB 2.012 40.758 38.460 0.477 0.000 1.200 10 Y HN -0.811 7.562 8.280 0.445 0.174 0.464 11 T N -0.865 113.887 114.554 0.331 0.000 2.881 11 T HA 0.375 nan 4.350 nan 0.000 0.278 11 T C 0.952 175.665 174.700 0.022 0.000 0.982 11 T CA -2.150 60.057 62.100 0.178 0.000 0.989 11 T CB 1.874 70.798 68.868 0.094 0.000 1.058 11 T HN 0.306 9.008 8.240 0.293 -0.286 0.529 12 E N 2.581 122.643 120.200 -0.230 0.000 2.118 12 E HA -0.447 nan 4.350 nan 0.000 0.195 12 E C 1.490 177.971 176.600 -0.197 0.000 0.992 12 E CA 3.869 59.957 56.400 -0.519 0.000 0.804 12 E CB -0.260 29.199 29.700 -0.401 0.000 0.741 12 E HN 0.719 8.999 8.360 -0.134 0.000 0.458 13 A N -1.749 121.031 122.820 -0.066 0.000 1.930 13 A HA -0.254 nan 4.320 nan 0.000 0.217 13 A C 2.252 179.858 177.584 0.036 0.000 1.175 13 A CA 2.992 55.022 52.037 -0.013 0.000 0.627 13 A CB -0.796 18.203 19.000 -0.000 0.000 0.815 13 A HN 0.258 8.360 8.150 -0.054 0.015 0.443 14 E N -0.271 119.994 120.200 0.109 0.000 2.047 14 E HA -0.351 nan 4.350 nan 0.000 0.191 14 E C 2.343 179.070 176.600 0.212 0.000 0.987 14 E CA 2.714 59.234 56.400 0.199 0.000 0.799 14 E CB -0.074 29.820 29.700 0.323 0.000 0.752 14 E HN -0.648 7.778 8.360 0.110 0.000 0.449 15 F N 0.381 120.388 119.950 0.095 0.000 2.126 15 F HA -0.364 nan 4.527 nan 0.000 0.299 15 F C 1.767 177.537 175.800 -0.050 0.000 1.096 15 F CA 3.965 61.929 58.000 -0.060 0.000 1.255 15 F CB 0.179 39.099 39.000 -0.132 0.000 0.997 15 F HN -0.384 8.124 8.300 0.345 0.000 0.479 16 V N -0.686 119.212 119.914 -0.026 0.000 2.343 16 V HA -0.550 nan 4.120 nan 0.000 0.247 16 V C 1.926 177.962 176.094 -0.097 0.000 1.051 16 V CA 4.561 66.825 62.300 -0.060 0.000 1.036 16 V CB -0.895 30.907 31.823 -0.035 0.000 0.654 16 V HN -0.135 8.067 8.190 0.021 0.000 0.451 17 Q N -0.606 119.157 119.800 -0.062 0.000 2.119 17 Q HA -0.259 nan 4.340 nan 0.000 0.201 17 Q C 2.085 178.032 176.000 -0.089 0.000 0.972 17 Q CA 2.336 58.108 55.803 -0.052 0.000 0.847 17 Q CB -0.583 28.150 28.738 -0.009 0.000 0.903 17 Q HN -0.508 7.666 8.270 -0.027 0.079 0.433 18 L N 0.170 121.311 121.223 -0.137 0.000 2.017 18 L HA -0.298 nan 4.340 nan 0.000 0.208 18 L C 1.928 178.650 176.870 -0.248 0.000 1.073 18 L CA 3.356 58.081 54.840 -0.193 0.000 0.745 18 L CB -0.428 41.442 42.059 -0.315 0.000 0.894 18 L HN 0.088 8.164 8.230 -0.126 0.077 0.432 19 L N -1.943 119.084 121.223 -0.327 0.000 2.083 19 L HA -0.420 nan 4.340 nan 0.000 0.209 19 L C 2.352 179.104 176.870 -0.197 0.000 1.083 19 L CA 2.958 57.626 54.840 -0.287 0.000 0.752 19 L CB -1.126 40.780 42.059 -0.254 0.000 0.899 19 L HN 0.010 8.005 8.230 -0.391 0.000 0.433 20 K N -0.505 119.808 120.400 -0.144 0.000 2.057 20 K HA -0.404 nan 4.320 nan 0.000 0.207 20 K C 2.604 179.149 176.600 -0.092 0.000 1.049 20 K CA 3.812 60.038 56.287 -0.102 0.000 0.931 20 K CB -0.358 32.098 32.500 -0.073 0.000 0.714 20 K HN 0.079 8.233 8.250 -0.143 0.010 0.440 21 E N -1.221 118.924 120.200 -0.092 0.000 2.152 21 E HA -0.246 nan 4.350 nan 0.000 0.192 21 E C 2.546 179.097 176.600 -0.081 0.000 0.983 21 E CA 2.899 59.256 56.400 -0.072 0.000 0.818 21 E CB -0.066 29.599 29.700 -0.058 0.000 0.758 21 E HN -0.509 7.791 8.360 -0.101 0.000 0.467 22 I N 0.281 120.780 120.570 -0.119 0.000 2.286 22 I HA -0.508 nan 4.170 nan 0.000 0.248 22 I C 1.824 177.874 176.117 -0.111 0.000 1.115 22 I CA 4.231 65.454 61.300 -0.128 0.000 1.392 22 I CB -0.058 37.811 38.000 -0.218 0.000 1.065 22 I HN -0.088 7.951 8.210 -0.145 0.084 0.418 23 E N -1.093 119.031 120.200 -0.126 0.000 2.153 23 E HA -0.355 nan 4.350 nan 0.000 0.194 23 E C 2.583 179.153 176.600 -0.050 0.000 0.988 23 E CA 3.108 59.453 56.400 -0.093 0.000 0.811 23 E CB -0.438 29.201 29.700 -0.102 0.000 0.746 23 E HN -0.314 7.952 8.360 -0.147 0.007 0.466 24 K N -1.535 118.836 120.400 -0.048 0.000 2.167 24 K HA -0.164 nan 4.320 nan 0.000 0.203 24 K C 2.646 179.231 176.600 -0.025 0.000 1.052 24 K CA 2.476 58.744 56.287 -0.032 0.000 0.956 24 K CB -0.029 32.452 32.500 -0.032 0.000 0.735 24 K HN -0.705 7.415 8.250 -0.060 0.093 0.451 25 E N -1.149 119.033 120.200 -0.029 0.000 2.265 25 E HA -0.263 nan 4.350 nan 0.000 0.196 25 E C 1.391 177.987 176.600 -0.007 0.000 0.996 25 E CA 1.977 58.366 56.400 -0.019 0.000 0.832 25 E CB -0.707 28.979 29.700 -0.022 0.000 0.756 25 E HN -0.102 8.147 8.360 -0.041 0.087 0.491 26 N N -1.348 117.353 118.700 0.000 0.000 2.120 26 N HA -0.192 nan 4.740 nan 0.000 0.188 26 N C 1.727 177.235 175.510 -0.004 0.000 1.024 26 N CA 2.410 55.468 53.050 0.014 0.000 0.852 26 N CB 0.224 38.741 38.487 0.050 0.000 1.003 26 N HN -0.537 7.729 8.380 -0.008 0.109 0.424 27 V N -3.313 116.596 119.914 -0.008 0.000 2.568 27 V HA -0.256 nan 4.120 nan 0.000 0.253 27 V C -0.065 176.022 176.094 -0.011 0.000 1.072 27 V CA 1.168 63.461 62.300 -0.011 0.000 1.084 27 V CB -0.801 31.015 31.823 -0.013 0.000 0.676 27 V HN -0.767 7.311 8.190 -0.009 0.106 0.469 28 A N -0.607 122.207 122.820 -0.011 0.000 2.451 28 A HA -0.038 nan 4.320 nan 0.000 0.266 28 A C -0.311 177.268 177.584 -0.010 0.000 1.119 28 A CA 0.169 52.200 52.037 -0.010 0.000 0.786 28 A CB 0.078 19.072 19.000 -0.010 0.000 1.061 28 A HN -0.743 7.263 8.150 -0.011 0.137 0.503 29 A N 3.584 126.399 122.820 -0.010 0.000 2.255 29 A HA 0.024 nan 4.320 nan 0.000 0.206 29 A C -0.038 177.541 177.584 -0.008 0.000 1.193 29 A CA 1.215 53.246 52.037 -0.010 0.000 0.794 29 A CB 0.212 19.206 19.000 -0.009 0.000 0.794 29 A HN 0.366 8.510 8.150 -0.009 0.000 0.481 30 T N 1.204 115.754 114.554 -0.006 0.000 3.016 30 T HA 0.177 nan 4.350 nan 0.000 0.335 30 T C -0.402 174.297 174.700 -0.002 0.000 1.176 30 T CA 0.009 62.106 62.100 -0.004 0.000 0.987 30 T CB -0.493 68.373 68.868 -0.003 0.000 1.073 30 T HN -0.212 7.928 8.240 -0.007 0.095 0.547 31 D N 6.287 126.686 120.400 -0.002 0.000 2.310 31 D HA -0.238 nan 4.640 nan 0.000 0.212 31 D C 0.662 176.966 176.300 0.007 0.000 0.965 31 D CA 3.852 57.852 54.000 0.001 0.000 0.879 31 D CB 0.347 41.145 40.800 -0.003 0.000 0.921 31 D HN -0.031 8.336 8.370 -0.004 0.000 0.510 32 D N -0.760 119.644 120.400 0.006 0.000 2.117 32 D HA -0.222 nan 4.640 nan 0.000 0.197 32 D C 2.145 178.452 176.300 0.011 0.000 0.987 32 D CA 3.249 57.255 54.000 0.010 0.000 0.829 32 D CB -0.270 40.534 40.800 0.007 0.000 0.961 32 D HN 0.247 8.582 8.370 0.003 0.036 0.460 33 V N 0.118 120.036 119.914 0.006 0.000 2.323 33 V HA -0.229 nan 4.120 nan 0.000 0.244 33 V C 1.947 178.047 176.094 0.009 0.000 1.041 33 V CA 3.407 65.710 62.300 0.005 0.000 1.025 33 V CB -0.182 31.639 31.823 -0.003 0.000 0.656 33 V HN -0.751 7.441 8.190 0.003 0.000 0.451 34 L N -0.566 120.663 121.223 0.009 0.000 2.042 34 L HA -0.440 nan 4.340 nan 0.000 0.210 34 L C 1.396 178.285 176.870 0.031 0.000 1.076 34 L CA 3.531 58.380 54.840 0.014 0.000 0.749 34 L CB -0.475 41.593 42.059 0.016 0.000 0.893 34 L HN -0.588 7.645 8.230 0.006 0.000 0.432 35 D N -1.707 118.713 120.400 0.033 0.000 2.178 35 D HA -0.250 nan 4.640 nan 0.000 0.201 35 D C 2.789 179.126 176.300 0.061 0.000 0.980 35 D CA 3.842 57.870 54.000 0.047 0.000 0.842 35 D CB -0.275 40.547 40.800 0.038 0.000 0.948 35 D HN 0.494 8.766 8.370 0.025 0.113 0.472 36 V N 0.565 120.509 119.914 0.051 0.000 2.379 36 V HA -0.288 nan 4.120 nan 0.000 0.245 36 V C 2.007 178.155 176.094 0.090 0.000 1.044 36 V CA 3.577 65.914 62.300 0.061 0.000 1.036 36 V CB -0.367 31.477 31.823 0.034 0.000 0.664 36 V HN -0.582 7.509 8.190 0.037 0.121 0.453 37 L N -1.711 119.553 121.223 0.068 0.000 2.093 37 L HA -0.399 nan 4.340 nan 0.000 0.208 37 L C 2.159 179.125 176.870 0.161 0.000 1.085 37 L CA 3.322 58.216 54.840 0.090 0.000 0.755 37 L CB -0.529 41.544 42.059 0.024 0.000 0.904 37 L HN -0.421 7.835 8.230 0.042 0.000 0.435 38 L N -2.379 118.913 121.223 0.115 0.000 2.093 38 L HA -0.439 nan 4.340 nan 0.000 0.208 38 L C 1.939 178.933 176.870 0.208 0.000 1.085 38 L CA 3.310 58.233 54.840 0.137 0.000 0.755 38 L CB -0.674 41.439 42.059 0.090 0.000 0.904 38 L HN 0.172 8.450 8.230 0.080 0.000 0.435 39 E N -0.648 119.653 120.200 0.169 0.000 2.106 39 E HA -0.431 nan 4.350 nan 0.000 0.192 39 E C 2.136 178.845 176.600 0.182 0.000 0.984 39 E CA 3.169 59.661 56.400 0.152 0.000 0.806 39 E CB -0.175 29.598 29.700 0.121 0.000 0.750 39 E HN -0.378 8.067 8.360 0.141 0.000 0.458 40 H N 0.206 119.349 119.070 0.121 0.000 2.357 40 H HA -0.231 nan 4.556 nan 0.000 0.301 40 H C 1.862 177.280 175.328 0.149 0.000 1.082 40 H CA 3.386 59.511 56.048 0.129 0.000 1.342 40 H CB 0.575 30.418 29.762 0.136 0.000 1.389 40 H HN -0.598 7.856 8.280 0.304 0.008 0.511 41 F N 0.479 120.471 119.950 0.069 0.000 2.046 41 F HA -0.422 nan 4.527 nan 0.000 0.297 41 F C 1.981 177.786 175.800 0.009 0.000 1.123 41 F CA 4.035 62.061 58.000 0.044 0.000 1.199 41 F CB -0.214 38.797 39.000 0.019 0.000 0.972 41 F HN -0.151 8.312 8.300 0.405 0.080 0.474 42 V N -0.601 119.324 119.914 0.018 0.000 2.392 42 V HA -0.542 nan 4.120 nan 0.000 0.249 42 V C 2.151 178.159 176.094 -0.143 0.000 1.059 42 V CA 4.539 66.799 62.300 -0.068 0.000 1.051 42 V CB -1.024 30.856 31.823 0.095 0.000 0.658 42 V HN -0.052 8.311 8.190 0.287 0.000 0.455 43 K N -1.303 119.034 120.400 -0.105 0.000 2.025 43 K HA -0.241 nan 4.320 nan 0.000 0.207 43 K C 1.785 178.285 176.600 -0.167 0.000 1.049 43 K CA 3.226 59.450 56.287 -0.105 0.000 0.933 43 K CB 0.140 32.602 32.500 -0.062 0.000 0.714 43 K HN -0.550 7.564 8.250 -0.053 0.105 0.438 44 I N -7.386 113.027 120.570 -0.261 0.000 2.500 44 I HA -0.064 nan 4.170 nan 0.000 0.252 44 I C 1.938 177.880 176.117 -0.292 0.000 1.142 44 I CA 2.079 63.232 61.300 -0.246 0.000 1.451 44 I CB 0.313 38.177 38.000 -0.226 0.000 1.093 44 I HN -0.271 7.752 8.210 -0.310 0.000 0.430 45 T N -3.672 110.637 114.554 -0.407 0.000 2.894 45 T HA -0.135 nan 4.350 nan 0.000 0.258 45 T C 1.016 175.573 174.700 -0.239 0.000 1.043 45 T CA 2.206 64.052 62.100 -0.423 0.000 1.141 45 T CB 0.339 68.817 68.868 -0.650 0.000 0.873 45 T HN -0.225 7.733 8.240 -0.469 0.000 0.449 46 E N -2.544 117.520 120.200 -0.227 0.000 2.883 46 E HA -0.500 nan 4.350 nan 0.000 0.271 46 E C -0.935 175.481 176.600 -0.306 0.000 1.049 46 E CA 1.080 57.395 56.400 -0.140 0.000 0.817 46 E CB -2.083 27.615 29.700 -0.003 0.000 1.407 46 E HN -0.213 7.986 8.360 -0.268 0.000 0.434 47 H N 1.194 119.900 119.070 -0.606 0.000 2.707 47 H HA 0.112 nan 4.556 nan 0.000 0.359 47 H C -0.550 174.394 175.328 -0.639 0.000 1.113 47 H CA -1.603 53.807 56.048 -1.063 0.000 1.422 47 H CB 0.874 30.126 29.762 -0.850 0.000 1.443 47 H HN -0.710 7.331 8.280 -0.329 0.042 0.591 48 P HA -0.210 nan 4.420 nan 0.000 0.215 48 P C -0.011 177.266 177.300 -0.038 0.000 1.157 48 P CA 1.876 64.788 63.100 -0.313 0.000 0.868 48 P CB 0.339 31.825 31.700 -0.357 0.000 0.788 49 D N -3.791 116.718 120.400 0.182 0.000 2.363 49 D HA 0.034 nan 4.640 nan 0.000 0.226 49 D C 0.915 177.284 176.300 0.115 0.000 1.020 49 D CA 0.471 54.560 54.000 0.148 0.000 0.892 49 D CB 0.142 41.028 40.800 0.143 0.000 0.900 49 D HN -0.569 8.072 8.370 0.452 0.000 0.531 50 G N -0.217 108.645 108.800 0.103 0.000 2.698 50 G HA2 -0.536 nan 3.960 nan 0.000 0.337 50 G HA3 -0.536 nan 3.960 nan 0.000 0.337 50 G C 0.867 175.908 174.900 0.236 0.000 1.286 50 G CA 2.252 47.437 45.100 0.141 0.000 1.000 50 G HN -0.468 7.693 8.290 0.080 0.177 0.547 51 T N 0.025 114.677 114.554 0.163 0.000 3.113 51 T HA -0.048 nan 4.350 nan 0.000 0.263 51 T C 1.653 176.295 174.700 -0.096 0.000 1.143 51 T CA 1.742 63.840 62.100 -0.002 0.000 1.090 51 T CB -0.974 67.925 68.868 0.052 0.000 0.922 51 T HN 0.233 8.564 8.240 0.152 0.000 0.521 52 D N 3.259 123.674 120.400 0.026 0.000 2.178 52 D HA -0.145 nan 4.640 nan 0.000 0.201 52 D C 2.223 178.486 176.300 -0.062 0.000 0.980 52 D CA 3.043 57.067 54.000 0.041 0.000 0.842 52 D CB -0.735 40.179 40.800 0.191 0.000 0.948 52 D HN 0.277 8.637 8.370 0.090 0.064 0.472 53 L N -1.682 119.490 121.223 -0.085 0.000 2.081 53 L HA -0.400 nan 4.340 nan 0.000 0.212 53 L C 1.409 178.149 176.870 -0.218 0.000 1.080 53 L CA 3.040 57.805 54.840 -0.125 0.000 0.754 53 L CB -0.183 41.848 42.059 -0.046 0.000 0.893 53 L HN -0.540 7.654 8.230 -0.029 0.018 0.433 54 I N -3.627 116.688 120.570 -0.425 0.000 2.429 54 I HA -0.379 nan 4.170 nan 0.000 0.247 54 I C 1.621 177.417 176.117 -0.534 0.000 1.099 54 I CA 3.313 64.259 61.300 -0.591 0.000 1.422 54 I CB 0.316 37.707 38.000 -1.014 0.000 1.112 54 I HN -0.764 7.041 8.210 -0.459 0.130 0.430 55 Y N -2.986 117.093 120.300 -0.368 0.000 2.201 55 Y HA -0.203 nan 4.550 nan 0.000 0.292 55 Y C 0.579 176.224 175.900 -0.425 0.000 1.119 55 Y CA 3.006 60.792 58.100 -0.524 0.000 1.127 55 Y CB 0.518 38.413 38.460 -0.941 0.000 1.019 55 Y HN -0.504 7.385 8.280 -0.652 0.000 0.514 56 Y N -3.058 117.310 120.300 0.114 0.000 2.806 56 Y HA 0.373 nan 4.550 nan 0.000 0.364 56 Y C -2.248 173.666 175.900 0.023 0.000 1.101 56 Y CA -4.065 54.072 58.100 0.062 0.000 1.256 56 Y CB -1.701 36.795 38.460 0.061 0.000 1.363 56 Y HN -0.413 7.618 8.280 -0.230 0.111 0.592 57 P HA -0.053 nan 4.420 nan 0.000 0.269 57 P C -0.798 176.539 177.300 0.061 0.000 1.209 57 P CA -0.093 63.032 63.100 0.041 0.000 0.776 57 P CB 0.577 32.280 31.700 0.004 0.000 0.876 58 S N 1.587 117.316 115.700 0.048 0.000 2.549 58 S HA -0.063 nan 4.470 nan 0.000 0.286 58 S C 1.391 176.016 174.600 0.042 0.000 1.314 58 S CA 0.876 59.107 58.200 0.051 0.000 1.062 58 S CB 0.537 63.768 63.200 0.051 0.000 0.865 58 S HN 0.324 8.655 8.310 0.035 0.000 0.498 59 D N 3.281 123.705 120.400 0.040 0.000 2.332 59 D HA -0.059 nan 4.640 nan 0.000 0.244 59 D C -0.286 176.032 176.300 0.030 0.000 1.136 59 D CA 1.240 55.260 54.000 0.033 0.000 0.884 59 D CB -0.255 40.563 40.800 0.030 0.000 0.906 59 D HN 0.417 8.812 8.370 0.042 0.000 0.520 60 N N -0.442 118.278 118.700 0.033 0.000 2.368 60 N HA -0.062 nan 4.740 nan 0.000 0.176 60 N C -0.328 175.202 175.510 0.032 0.000 1.021 60 N CA 0.899 53.969 53.050 0.034 0.000 0.888 60 N CB 0.707 39.219 38.487 0.041 0.000 0.995 60 N HN 0.213 8.478 8.380 0.037 0.138 0.437 61 R N -1.269 119.249 120.500 0.031 0.000 2.939 61 R HA 0.251 nan 4.340 nan 0.000 0.254 61 R C -1.753 174.560 176.300 0.021 0.000 1.123 61 R CA -1.535 54.582 56.100 0.028 0.000 1.020 61 R CB 1.438 31.758 30.300 0.033 0.000 1.206 61 R HN -0.909 7.379 8.270 0.031 0.000 0.491 62 D N -1.041 119.369 120.400 0.017 0.000 2.302 62 D HA 0.000 nan 4.640 nan 0.000 0.248 62 D C -0.048 176.253 176.300 0.002 0.000 1.094 62 D CA -0.207 53.799 54.000 0.010 0.000 0.897 62 D CB 1.175 41.979 40.800 0.007 0.000 1.200 62 D HN -0.062 8.320 8.370 0.019 0.000 0.429 63 D N 3.718 124.116 120.400 -0.003 0.000 2.508 63 D HA 0.058 nan 4.640 nan 0.000 0.224 63 D C -1.326 174.959 176.300 -0.026 0.000 1.171 63 D CA -0.545 53.446 54.000 -0.016 0.000 1.006 63 D CB -0.797 39.998 40.800 -0.008 0.000 1.073 63 D HN 0.048 8.419 8.370 0.002 0.000 0.513 64 S N 2.065 117.747 115.700 -0.030 0.000 2.547 64 S HA 0.511 nan 4.470 nan 0.000 0.270 64 S C -1.849 172.729 174.600 -0.037 0.000 1.150 64 S CA -2.873 55.307 58.200 -0.034 0.000 0.850 64 S CB 1.440 64.628 63.200 -0.020 0.000 1.118 64 S HN -0.577 7.686 8.310 -0.025 0.032 0.461 65 P HA -0.289 nan 4.420 nan 0.000 0.216 65 P C 0.624 177.924 177.300 0.000 0.000 1.154 65 P CA 3.221 66.296 63.100 -0.043 0.000 0.865 65 P CB 0.106 31.771 31.700 -0.058 0.000 0.789 66 E N -2.708 117.489 120.200 -0.004 0.000 2.150 66 E HA -0.267 nan 4.350 nan 0.000 0.193 66 E C 2.249 178.863 176.600 0.024 0.000 0.985 66 E CA 3.455 59.860 56.400 0.008 0.000 0.814 66 E CB -1.110 28.589 29.700 -0.001 0.000 0.752 66 E HN 0.235 8.572 8.360 -0.015 0.014 0.466 67 G N -0.170 108.640 108.800 0.017 0.000 2.394 67 G HA2 -0.189 nan 3.960 nan 0.000 0.215 67 G HA3 -0.189 nan 3.960 nan 0.000 0.215 67 G C 0.919 175.843 174.900 0.040 0.000 1.165 67 G CA 1.652 46.767 45.100 0.024 0.000 0.784 67 G HN -0.632 7.551 8.290 0.004 0.110 0.535 68 I N 2.242 122.835 120.570 0.038 0.000 2.226 68 I HA -0.506 nan 4.170 nan 0.000 0.245 68 I C 1.676 177.881 176.117 0.146 0.000 1.100 68 I CA 4.241 65.582 61.300 0.068 0.000 1.374 68 I CB -0.017 38.023 38.000 0.066 0.000 1.057 68 I HN 0.078 8.299 8.210 0.018 0.000 0.413 69 V N -0.482 119.532 119.914 0.167 0.000 2.343 69 V HA -0.515 nan 4.120 nan 0.000 0.247 69 V C 1.721 177.925 176.094 0.184 0.000 1.051 69 V CA 4.622 67.048 62.300 0.211 0.000 1.036 69 V CB -1.092 30.801 31.823 0.117 0.000 0.654 69 V HN -0.069 8.196 8.190 0.124 0.000 0.451 70 K N -0.344 120.127 120.400 0.119 0.000 2.057 70 K HA -0.421 nan 4.320 nan 0.000 0.207 70 K C 1.436 178.115 176.600 0.132 0.000 1.049 70 K CA 3.696 60.050 56.287 0.113 0.000 0.931 70 K CB -0.283 32.261 32.500 0.074 0.000 0.714 70 K HN -0.428 7.877 8.250 0.090 0.000 0.440 71 E N -0.411 119.859 120.200 0.117 0.000 2.058 71 E HA -0.299 nan 4.350 nan 0.000 0.194 71 E C 2.400 179.112 176.600 0.187 0.000 0.997 71 E CA 3.165 59.641 56.400 0.128 0.000 0.801 71 E CB -0.260 29.477 29.700 0.061 0.000 0.746 71 E HN -0.613 7.805 8.360 0.097 0.000 0.450 72 I N 0.129 120.791 120.570 0.154 0.000 2.163 72 I HA -0.590 nan 4.170 nan 0.000 0.243 72 I C 1.752 177.985 176.117 0.193 0.000 1.085 72 I CA 4.019 65.418 61.300 0.166 0.000 1.347 72 I CB -0.184 37.850 38.000 0.057 0.000 1.044 72 I HN -0.273 8.016 8.210 0.132 0.000 0.408 73 K N -0.238 120.283 120.400 0.202 0.000 2.020 73 K HA -0.486 nan 4.320 nan 0.000 0.212 73 K C 2.101 178.773 176.600 0.119 0.000 1.050 73 K CA 3.992 60.383 56.287 0.173 0.000 0.929 73 K CB -0.355 32.300 32.500 0.259 0.000 0.714 73 K HN -0.175 8.226 8.250 0.252 0.000 0.443 74 E N -1.027 119.260 120.200 0.145 0.000 2.038 74 E HA -0.386 nan 4.350 nan 0.000 0.195 74 E C 2.184 178.853 176.600 0.115 0.000 1.000 74 E CA 3.200 59.670 56.400 0.117 0.000 0.803 74 E CB -0.134 29.648 29.700 0.136 0.000 0.750 74 E HN -0.025 8.327 8.360 0.163 0.106 0.448 75 W N 0.078 121.406 121.300 0.047 0.000 2.358 75 W HA -0.390 nan 4.660 nan 0.000 0.303 75 W C 2.060 178.564 176.519 -0.025 0.000 1.208 75 W CA 4.110 61.476 57.345 0.035 0.000 1.274 75 W CB 0.126 29.671 29.460 0.142 0.000 1.138 75 W HN 0.172 8.580 8.180 0.379 0.000 0.515 76 R N -2.410 118.121 120.500 0.052 0.000 2.075 76 R HA -0.474 nan 4.340 nan 0.000 0.232 76 R C 2.364 178.522 176.300 -0.238 0.000 1.126 76 R CA 3.583 59.582 56.100 -0.167 0.000 0.963 76 R CB -0.294 29.963 30.300 -0.072 0.000 0.858 76 R HN 0.333 8.632 8.270 0.222 0.104 0.435 77 A N -1.222 121.517 122.820 -0.135 0.000 1.930 77 A HA -0.113 nan 4.320 nan 0.000 0.217 77 A C 2.361 179.846 177.584 -0.165 0.000 1.175 77 A CA 2.700 54.666 52.037 -0.119 0.000 0.627 77 A CB -0.910 18.059 19.000 -0.052 0.000 0.815 77 A HN 0.310 8.422 8.150 -0.064 0.000 0.443 78 A N -1.462 121.237 122.820 -0.201 0.000 2.015 78 A HA -0.198 nan 4.320 nan 0.000 0.219 78 A C 1.343 178.739 177.584 -0.313 0.000 1.163 78 A CA 2.469 54.375 52.037 -0.218 0.000 0.646 78 A CB -0.280 18.602 19.000 -0.196 0.000 0.806 78 A HN 0.370 8.412 8.150 -0.180 0.000 0.448 79 N N -4.275 114.129 118.700 -0.493 0.000 2.322 79 N HA 0.042 nan 4.740 nan 0.000 0.194 79 N C 0.062 175.361 175.510 -0.351 0.000 1.126 79 N CA -0.009 52.718 53.050 -0.538 0.000 0.845 79 N CB 0.584 38.458 38.487 -1.021 0.000 0.976 79 N HN -0.511 7.410 8.380 -0.549 0.130 0.475 80 G N -1.030 107.616 108.800 -0.258 0.000 2.198 80 G HA2 -0.378 nan 3.960 nan 0.000 0.260 80 G HA3 -0.378 nan 3.960 nan 0.000 0.260 80 G C -0.514 174.284 174.900 -0.169 0.000 1.025 80 G CA 0.725 45.718 45.100 -0.178 0.000 0.769 80 G HN -0.589 7.387 8.290 -0.249 0.164 0.507 81 K N -0.425 119.852 120.400 -0.205 0.000 2.156 81 K HA 0.317 nan 4.320 nan 0.000 0.250 81 K C -2.265 174.253 176.600 -0.137 0.000 0.955 81 K CA -2.946 53.243 56.287 -0.164 0.000 0.855 81 K CB 1.095 33.485 32.500 -0.183 0.000 1.101 81 K HN -0.275 7.808 8.250 -0.250 0.017 0.434 82 P HA -0.024 nan 4.420 nan 0.000 0.266 82 P C -0.797 176.408 177.300 -0.158 0.000 1.195 82 P CA 0.205 63.242 63.100 -0.106 0.000 0.768 82 P CB 0.791 32.440 31.700 -0.084 0.000 0.838 83 G N 0.652 109.364 108.800 -0.146 0.000 2.857 83 G HA2 0.248 nan 3.960 nan 0.000 0.217 83 G HA3 0.248 nan 3.960 nan 0.000 0.217 83 G C -1.762 173.003 174.900 -0.225 0.000 1.357 83 G CA -1.728 43.230 45.100 -0.237 0.000 1.033 83 G HN -0.115 8.120 8.290 -0.091 0.000 0.571 84 F N -2.160 117.777 119.950 -0.023 0.000 2.410 84 F HA 0.093 nan 4.527 nan 0.000 0.334 84 F C 0.386 176.204 175.800 0.030 0.000 1.134 84 F CA -0.108 57.897 58.000 0.009 0.000 1.227 84 F CB 0.962 39.972 39.000 0.017 0.000 1.194 84 F HN -0.419 7.867 8.300 -0.024 0.000 0.571 85 K N 0.741 121.304 120.400 0.271 0.000 2.436 85 K HA -0.190 nan 4.320 nan 0.000 0.275 85 K C -1.424 175.264 176.600 0.146 0.000 0.999 85 K CA 0.661 57.045 56.287 0.160 0.000 0.980 85 K CB 0.535 33.118 32.500 0.138 0.000 0.919 85 K HN 0.041 8.497 8.250 0.344 0.000 0.484 86 Q N 1.217 121.075 119.800 0.095 0.000 2.286 86 Q HA 0.050 nan 4.340 nan 0.000 0.257 86 Q C -0.056 175.978 176.000 0.056 0.000 0.941 86 Q CA 0.401 56.248 55.803 0.073 0.000 0.912 86 Q CB 0.559 29.330 28.738 0.055 0.000 1.192 86 Q HN 0.118 8.435 8.270 0.078 0.000 0.410 87 G N 0.000 108.827 108.800 0.046 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 nan 3.960 nan 0.000 0.244 87 G CA 0.000 45.120 45.100 0.034 0.000 0.502 87 G HN 0.000 8.316 8.290 0.044 0.000 0.925