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 2zpn_1_B DATA FIRST_RESID 4 DATA SEQUENCE TFKSEYPFEK RKAESERIAD RFKNRIPVIC EKAEKSDIPE IDKRKYLVPA DATA SEQUENCE DLTVGQFVYV IRKRIMLPPE KAIFIFVNDT LPPTAALMSA IYQEHKDKDG DATA SEQUENCE FLYVTYSGE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.855 174.700 0.258 0.000 1.109 4 T CA 0.000 62.207 62.100 0.179 0.000 1.349 4 T CB 0.000 68.955 68.868 0.145 0.000 0.612 5 F N 2.539 122.588 119.950 0.164 0.000 2.054 5 F HA -0.171 4.351 4.527 -0.009 0.000 0.294 5 F C 2.478 178.427 175.800 0.248 0.000 1.126 5 F CA 2.523 60.632 58.000 0.182 0.000 1.226 5 F CB -0.268 38.819 39.000 0.144 0.000 0.947 5 F HN 0.764 nan 8.300 nan 0.000 0.509 6 K N -0.363 120.251 120.400 0.356 0.000 1.971 6 K HA -0.254 4.061 4.320 -0.009 0.000 0.221 6 K C 2.271 178.948 176.600 0.128 0.000 1.050 6 K CA 1.758 58.164 56.287 0.198 0.000 0.967 6 K CB -1.120 31.440 32.500 0.099 0.000 0.733 6 K HN 0.334 nan 8.250 nan 0.000 0.445 7 S N 1.106 116.868 115.700 0.103 0.000 2.422 7 S HA -0.329 4.135 4.470 -0.009 0.000 0.248 7 S C 2.014 176.642 174.600 0.048 0.000 1.069 7 S CA 2.373 60.612 58.200 0.066 0.000 1.214 7 S CB -0.456 62.778 63.200 0.057 0.000 1.122 7 S HN 0.446 nan 8.310 nan 0.000 0.432 8 E N -1.212 119.022 120.200 0.057 0.000 2.171 8 E HA -0.142 4.203 4.350 -0.009 0.000 0.197 8 E C -0.274 176.231 176.600 -0.158 0.000 0.997 8 E CA 0.999 57.382 56.400 -0.028 0.000 0.810 8 E CB 0.029 29.752 29.700 0.038 0.000 0.738 8 E HN 0.663 nan 8.360 nan 0.000 0.467 9 Y N -0.387 119.828 120.300 -0.143 0.000 2.587 9 Y HA 0.400 4.945 4.550 -0.009 0.000 0.337 9 Y C -2.083 173.783 175.900 -0.057 0.000 1.065 9 Y CA -2.735 55.273 58.100 -0.153 0.000 1.126 9 Y CB 1.537 39.796 38.460 -0.334 0.000 1.279 9 Y HN -0.029 nan 8.280 nan 0.000 0.489 10 P HA 0.143 nan 4.420 nan 0.000 0.282 10 P C 0.357 177.772 177.300 0.191 0.000 1.259 10 P CA -0.290 62.900 63.100 0.149 0.000 0.826 10 P CB 1.326 33.091 31.700 0.108 0.000 1.064 11 F N 1.732 121.736 119.950 0.090 0.000 2.026 11 F HA -0.204 4.318 4.527 -0.008 0.000 0.296 11 F C 2.195 178.057 175.800 0.102 0.000 1.133 11 F CA 1.906 59.968 58.000 0.103 0.000 1.188 11 F CB -0.500 38.544 39.000 0.075 0.000 0.968 11 F HN 0.272 nan 8.300 nan 0.000 0.476 12 E N 0.614 120.973 120.200 0.266 0.000 2.339 12 E HA -0.249 4.096 4.350 -0.009 0.000 0.201 12 E C 2.214 178.855 176.600 0.070 0.000 1.015 12 E CA 1.478 57.970 56.400 0.154 0.000 0.841 12 E CB -0.750 29.037 29.700 0.145 0.000 0.754 12 E HN 0.590 nan 8.360 nan 0.000 0.508 13 K N 1.463 121.910 120.400 0.078 0.000 1.980 13 K HA -0.087 4.228 4.320 -0.009 0.000 0.208 13 K C 2.144 178.777 176.600 0.055 0.000 1.043 13 K CA 1.341 57.681 56.287 0.088 0.000 0.938 13 K CB -0.764 31.835 32.500 0.166 0.000 0.724 13 K HN 0.125 nan 8.250 nan 0.000 0.438 14 R N 0.443 120.961 120.500 0.029 0.000 2.080 14 R HA -0.112 4.222 4.340 -0.009 0.000 0.236 14 R C 3.062 179.379 176.300 0.028 0.000 1.137 14 R CA 2.185 58.405 56.100 0.200 0.000 0.943 14 R CB -0.684 29.774 30.300 0.264 0.000 0.846 14 R HN 0.486 nan 8.270 nan 0.000 0.431 15 K N 1.326 121.584 120.400 -0.237 0.000 2.103 15 K HA -0.064 4.250 4.320 -0.009 0.000 0.207 15 K C 2.225 178.748 176.600 -0.127 0.000 1.048 15 K CA 1.677 57.805 56.287 -0.264 0.000 0.930 15 K CB -1.102 31.261 32.500 -0.228 0.000 0.716 15 K HN 0.405 nan 8.250 nan 0.000 0.444 16 A N 1.157 123.954 122.820 -0.039 0.000 1.917 16 A HA -0.255 4.060 4.320 -0.009 0.000 0.219 16 A C 2.282 179.877 177.584 0.018 0.000 1.182 16 A CA 2.016 54.059 52.037 0.009 0.000 0.633 16 A CB -0.363 18.664 19.000 0.044 0.000 0.819 16 A HN 0.731 nan 8.150 nan 0.000 0.448 17 E N -0.413 119.826 120.200 0.064 0.000 2.046 17 E HA -0.083 4.262 4.350 -0.009 0.000 0.190 17 E C 2.329 178.935 176.600 0.010 0.000 0.982 17 E CA 1.028 57.510 56.400 0.137 0.000 0.800 17 E CB -0.118 29.810 29.700 0.381 0.000 0.756 17 E HN 0.595 nan 8.360 nan 0.000 0.449 18 S N 0.655 116.160 115.700 -0.324 0.000 2.402 18 S HA -0.268 4.196 4.470 -0.009 0.000 0.233 18 S C 2.155 176.651 174.600 -0.173 0.000 1.030 18 S CA 1.702 59.588 58.200 -0.523 0.000 1.003 18 S CB -0.554 62.192 63.200 -0.757 0.000 0.813 18 S HN 0.529 nan 8.310 nan 0.000 0.477 19 E N 2.553 122.689 120.200 -0.107 0.000 2.015 19 E HA -0.189 4.156 4.350 -0.009 0.000 0.191 19 E C 1.914 178.510 176.600 -0.006 0.000 0.991 19 E CA 1.456 57.832 56.400 -0.040 0.000 0.802 19 E CB -0.899 28.787 29.700 -0.025 0.000 0.759 19 E HN 0.827 nan 8.360 nan 0.000 0.447 20 R N 0.104 120.612 120.500 0.013 0.000 2.193 20 R HA 0.208 4.543 4.340 -0.009 0.000 0.213 20 R C 2.424 178.752 176.300 0.045 0.000 1.055 20 R CA 1.206 57.317 56.100 0.019 0.000 0.995 20 R CB -0.543 29.770 30.300 0.023 0.000 0.893 20 R HN 0.438 nan 8.270 nan 0.000 0.459 21 I N 1.983 122.617 120.570 0.105 0.000 2.133 21 I HA -0.158 4.007 4.170 -0.009 0.000 0.238 21 I C 2.635 178.875 176.117 0.206 0.000 1.074 21 I CA 1.380 62.825 61.300 0.241 0.000 1.342 21 I CB -0.456 37.684 38.000 0.233 0.000 1.053 21 I HN 0.246 nan 8.210 nan 0.000 0.404 22 A N -0.109 122.771 122.820 0.099 0.000 2.125 22 A HA -0.238 4.077 4.320 -0.009 0.000 0.219 22 A C 1.948 179.553 177.584 0.036 0.000 1.156 22 A CA 1.782 53.858 52.037 0.065 0.000 0.671 22 A CB -0.549 18.469 19.000 0.030 0.000 0.794 22 A HN 0.411 nan 8.150 nan 0.000 0.459 23 D N -0.384 120.023 120.400 0.012 0.000 2.110 23 D HA -0.036 4.598 4.640 -0.009 0.000 0.202 23 D C 2.075 178.318 176.300 -0.094 0.000 0.975 23 D CA 1.739 55.721 54.000 -0.031 0.000 0.839 23 D CB 0.039 40.819 40.800 -0.032 0.000 0.996 23 D HN 0.393 nan 8.370 nan 0.000 0.464 24 R N -0.408 119.979 120.500 -0.187 0.000 2.466 24 R HA 0.306 4.640 4.340 -0.009 0.000 0.279 24 R C -0.182 175.625 176.300 -0.822 0.000 0.976 24 R CA -0.125 55.690 56.100 -0.475 0.000 1.081 24 R CB -0.999 28.936 30.300 -0.609 0.000 1.215 24 R HN 0.145 nan 8.270 nan 0.000 0.546 25 F N -1.099 118.845 119.950 -0.011 0.000 3.361 25 F HA 0.311 4.833 4.527 -0.008 0.000 0.390 25 F C 1.058 176.843 175.800 -0.025 0.000 1.251 25 F CA -0.586 57.405 58.000 -0.016 0.000 1.260 25 F CB 1.754 40.744 39.000 -0.016 0.000 1.847 25 F HN 0.128 nan 8.300 nan 0.000 0.673 26 K N -0.188 120.282 120.400 0.117 0.000 2.305 26 K HA 0.027 4.342 4.320 -0.009 0.000 0.199 26 K C 1.030 177.658 176.600 0.047 0.000 1.047 26 K CA 1.374 57.696 56.287 0.059 0.000 0.976 26 K CB -1.073 31.445 32.500 0.030 0.000 0.765 26 K HN 0.687 nan 8.250 nan 0.000 0.474 27 N N 1.466 120.205 118.700 0.066 0.000 2.270 27 N HA 0.089 4.823 4.740 -0.009 0.000 0.198 27 N C 0.785 176.297 175.510 0.002 0.000 1.117 27 N CA -0.254 52.814 53.050 0.031 0.000 0.845 27 N CB 0.088 38.597 38.487 0.038 0.000 0.980 27 N HN 0.290 nan 8.380 nan 0.000 0.486 28 R N -0.640 119.861 120.500 0.002 0.000 2.892 28 R HA 0.659 4.994 4.340 -0.009 0.000 0.265 28 R C -1.105 175.109 176.300 -0.143 0.000 1.025 28 R CA -0.861 55.201 56.100 -0.063 0.000 0.982 28 R CB 1.161 31.408 30.300 -0.089 0.000 1.185 28 R HN 0.200 nan 8.270 nan 0.000 0.484 29 I N 3.345 123.797 120.570 -0.195 0.000 2.418 29 I HA 0.274 4.439 4.170 -0.009 0.000 0.287 29 I C -2.118 173.901 176.117 -0.163 0.000 1.008 29 I CA -2.195 58.896 61.300 -0.349 0.000 1.104 29 I CB 2.817 40.548 38.000 -0.448 0.000 1.264 29 I HN 0.167 nan 8.210 nan 0.000 0.438 30 P HA 0.161 nan 4.420 nan 0.000 0.276 30 P C -0.849 176.536 177.300 0.141 0.000 1.264 30 P CA -0.041 63.132 63.100 0.122 0.000 0.769 30 P CB 1.277 33.164 31.700 0.313 0.000 0.840 31 V N 5.787 125.710 119.914 0.015 0.000 2.604 31 V HA 0.356 4.471 4.120 -0.009 0.000 0.305 31 V C 0.354 176.320 176.094 -0.213 0.000 1.043 31 V CA -0.789 61.468 62.300 -0.072 0.000 0.888 31 V CB 2.304 34.089 31.823 -0.064 0.000 0.995 31 V HN 0.407 nan 8.190 nan 0.000 0.429 32 I N 3.419 123.730 120.570 -0.432 0.000 2.328 32 I HA 0.302 4.467 4.170 -0.009 0.000 0.287 32 I C -0.083 175.945 176.117 -0.149 0.000 1.012 32 I CA -0.097 60.877 61.300 -0.543 0.000 1.195 32 I CB 1.160 38.506 38.000 -1.091 0.000 1.350 32 I HN 0.679 nan 8.210 nan 0.000 0.464 33 C N 7.779 127.147 119.300 0.113 0.000 2.264 33 C HA 0.588 5.042 4.460 -0.009 0.000 0.324 33 C C 0.008 175.173 174.990 0.293 0.000 1.267 33 C CA -0.165 59.014 59.018 0.269 0.000 1.618 33 C CB -0.106 27.878 27.740 0.407 0.000 2.278 33 C HN 0.821 nan 8.230 nan 0.000 0.499 34 E N 3.457 123.805 120.200 0.247 0.000 2.317 34 E HA 0.304 4.649 4.350 -0.009 0.000 0.270 34 E C -1.224 175.296 176.600 -0.134 0.000 0.885 34 E CA -0.784 55.703 56.400 0.144 0.000 0.760 34 E CB 1.943 31.716 29.700 0.122 0.000 1.227 34 E HN 0.617 nan 8.360 nan 0.000 0.434 35 K N 1.127 121.290 120.400 -0.395 0.000 2.355 35 K HA 0.313 4.628 4.320 -0.009 0.000 0.270 35 K C -0.424 175.971 176.600 -0.343 0.000 1.003 35 K CA -0.180 55.602 56.287 -0.842 0.000 0.957 35 K CB 0.714 32.883 32.500 -0.552 0.000 0.939 35 K HN 0.599 nan 8.250 nan 0.000 0.482 36 A N 3.027 125.673 122.820 -0.289 0.000 2.477 36 A HA 0.190 4.505 4.320 -0.009 0.000 0.246 36 A C 1.244 178.771 177.584 -0.095 0.000 1.078 36 A CA 0.640 52.600 52.037 -0.128 0.000 0.770 36 A CB 0.326 19.276 19.000 -0.083 0.000 1.011 36 A HN 1.002 nan 8.150 nan 0.000 0.494 37 E N 1.922 122.085 120.200 -0.063 0.000 2.097 37 E HA -0.083 4.262 4.350 -0.009 0.000 0.196 37 E C 1.303 177.883 176.600 -0.032 0.000 1.000 37 E CA 2.195 58.572 56.400 -0.039 0.000 0.804 37 E CB -0.843 28.840 29.700 -0.028 0.000 0.740 37 E HN 1.334 nan 8.360 nan 0.000 0.454 38 K N 0.591 120.969 120.400 -0.037 0.000 2.403 38 K HA 0.618 4.932 4.320 -0.009 0.000 0.235 38 K C -0.190 176.404 176.600 -0.010 0.000 1.142 38 K CA 0.268 56.541 56.287 -0.022 0.000 1.114 38 K CB 0.228 32.712 32.500 -0.026 0.000 1.777 38 K HN 0.389 nan 8.250 nan 0.000 0.424 39 S N -0.243 115.454 115.700 -0.005 0.000 2.572 39 S HA 0.482 4.947 4.470 -0.009 0.000 0.274 39 S C 0.398 175.015 174.600 0.027 0.000 1.150 39 S CA 0.432 58.644 58.200 0.019 0.000 0.944 39 S CB 1.261 64.472 63.200 0.018 0.000 1.071 39 S HN 0.723 nan 8.310 nan 0.000 0.479 40 D N 3.169 123.594 120.400 0.042 0.000 2.338 40 D HA 0.246 4.881 4.640 -0.009 0.000 0.239 40 D C 0.782 177.114 176.300 0.053 0.000 1.095 40 D CA 0.634 54.659 54.000 0.041 0.000 0.888 40 D CB -0.688 40.135 40.800 0.039 0.000 0.899 40 D HN 0.698 nan 8.370 nan 0.000 0.525 41 I N -4.139 116.474 120.570 0.071 0.000 2.677 41 I HA 0.588 4.752 4.170 -0.009 0.000 0.305 41 I C -2.607 173.574 176.117 0.108 0.000 0.988 41 I CA -2.564 58.796 61.300 0.099 0.000 1.260 41 I CB 0.957 39.056 38.000 0.164 0.000 1.410 41 I HN -0.272 nan 8.210 nan 0.000 0.523 42 P HA 0.027 nan 4.420 nan 0.000 0.266 42 P C -0.994 176.401 177.300 0.158 0.000 1.195 42 P CA 0.116 63.274 63.100 0.096 0.000 0.768 42 P CB 0.429 32.166 31.700 0.062 0.000 0.838 43 E N 3.264 123.538 120.200 0.123 0.000 2.158 43 E HA 0.328 4.672 4.350 -0.009 0.000 0.271 43 E C -0.549 176.129 176.600 0.130 0.000 0.911 43 E CA -0.636 55.855 56.400 0.153 0.000 0.767 43 E CB 0.730 30.484 29.700 0.090 0.000 1.120 43 E HN 0.325 nan 8.360 nan 0.000 0.405 44 I N 3.116 123.787 120.570 0.168 0.000 2.713 44 I HA 0.040 4.205 4.170 -0.009 0.000 0.300 44 I C 1.052 177.229 176.117 0.100 0.000 1.009 44 I CA -0.025 61.342 61.300 0.113 0.000 1.305 44 I CB 1.007 39.076 38.000 0.116 0.000 1.430 44 I HN 0.699 nan 8.210 nan 0.000 0.546 45 D N 2.528 122.966 120.400 0.063 0.000 2.354 45 D HA -0.047 4.588 4.640 -0.009 0.000 0.209 45 D C 0.616 176.936 176.300 0.032 0.000 1.015 45 D CA 0.628 54.658 54.000 0.051 0.000 0.867 45 D CB 0.314 41.133 40.800 0.033 0.000 0.933 45 D HN 0.206 nan 8.370 nan 0.000 0.520 46 K N 0.837 121.249 120.400 0.019 0.000 2.266 46 K HA 0.198 4.513 4.320 -0.009 0.000 0.274 46 K C 0.585 177.165 176.600 -0.034 0.000 1.090 46 K CA -0.432 55.818 56.287 -0.061 0.000 0.925 46 K CB 0.466 32.912 32.500 -0.090 0.000 1.225 46 K HN 0.182 nan 8.250 nan 0.000 0.458 47 R N 1.908 122.366 120.500 -0.071 0.000 2.476 47 R HA 0.185 4.519 4.340 -0.009 0.000 0.276 47 R C -0.326 175.882 176.300 -0.152 0.000 0.941 47 R CA -0.350 55.762 56.100 0.019 0.000 1.088 47 R CB 0.359 30.688 30.300 0.049 0.000 1.216 47 R HN 0.103 nan 8.270 nan 0.000 0.533 48 K N 1.329 121.477 120.400 -0.420 0.000 2.265 48 K HA 0.310 4.625 4.320 -0.009 0.000 0.267 48 K C -1.593 174.639 176.600 -0.614 0.000 0.994 48 K CA -0.555 55.458 56.287 -0.457 0.000 0.860 48 K CB 1.333 33.587 32.500 -0.410 0.000 1.099 48 K HN -0.079 nan 8.250 nan 0.000 0.448 49 Y N 1.636 121.865 120.300 -0.119 0.000 2.485 49 Y HA 0.387 4.930 4.550 -0.011 0.000 0.345 49 Y C -0.166 175.692 175.900 -0.069 0.000 0.998 49 Y CA -0.997 57.076 58.100 -0.045 0.000 1.059 49 Y CB 1.523 40.053 38.460 0.118 0.000 1.234 49 Y HN 0.262 nan 8.280 nan 0.000 0.461 50 L N 4.508 125.745 121.223 0.024 0.000 2.277 50 L HA 0.545 4.880 4.340 -0.009 0.000 0.284 50 L C -0.789 176.072 176.870 -0.015 0.000 1.028 50 L CA -0.957 53.830 54.840 -0.088 0.000 0.835 50 L CB 0.668 42.555 42.059 -0.286 0.000 1.215 50 L HN 0.450 nan 8.230 nan 0.000 0.425 51 V N 2.086 122.002 119.914 0.003 0.000 2.513 51 V HA 0.660 4.775 4.120 -0.009 0.000 0.299 51 V C -2.582 173.496 176.094 -0.028 0.000 1.035 51 V CA -2.667 59.649 62.300 0.027 0.000 0.889 51 V CB 1.446 33.315 31.823 0.077 0.000 0.988 51 V HN 0.414 nan 8.190 nan 0.000 0.440 52 P HA 0.288 nan 4.420 nan 0.000 0.271 52 P C 0.857 178.144 177.300 -0.021 0.000 1.218 52 P CA 0.455 63.545 63.100 -0.016 0.000 0.780 52 P CB 1.175 32.876 31.700 0.001 0.000 0.901 53 A N 3.027 125.831 122.820 -0.027 0.000 1.884 53 A HA -0.235 4.079 4.320 -0.009 0.000 0.219 53 A C 1.347 178.927 177.584 -0.007 0.000 1.197 53 A CA 2.096 54.118 52.037 -0.025 0.000 0.637 53 A CB -1.387 17.604 19.000 -0.015 0.000 0.827 53 A HN 0.506 nan 8.150 nan 0.000 0.450 54 D N -0.812 119.589 120.400 0.001 0.000 2.344 54 D HA 0.233 4.868 4.640 -0.009 0.000 0.242 54 D C 0.055 176.362 176.300 0.012 0.000 1.159 54 D CA -0.154 53.850 54.000 0.007 0.000 0.859 54 D CB -0.384 40.419 40.800 0.006 0.000 0.925 54 D HN 0.333 nan 8.370 nan 0.000 0.510 55 L N 1.452 122.685 121.223 0.017 0.000 2.416 55 L HA 0.169 4.504 4.340 -0.009 0.000 0.272 55 L C 0.725 177.616 176.870 0.036 0.000 1.161 55 L CA 0.037 54.899 54.840 0.037 0.000 0.845 55 L CB 0.672 42.770 42.059 0.066 0.000 1.119 55 L HN -0.007 nan 8.230 nan 0.000 0.464 56 T N 1.248 115.827 114.554 0.040 0.000 2.918 56 T HA 0.323 4.668 4.350 -0.009 0.000 0.283 56 T C 1.274 176.009 174.700 0.059 0.000 1.001 56 T CA -0.519 61.601 62.100 0.034 0.000 1.041 56 T CB 1.256 70.135 68.868 0.019 0.000 1.028 56 T HN 0.365 nan 8.240 nan 0.000 0.511 57 V N 2.351 122.288 119.914 0.038 0.000 2.343 57 V HA -0.031 4.084 4.120 -0.009 0.000 0.247 57 V C 2.871 179.014 176.094 0.082 0.000 1.051 57 V CA 2.422 64.749 62.300 0.046 0.000 1.036 57 V CB -1.459 30.369 31.823 0.010 0.000 0.654 57 V HN 1.120 nan 8.190 nan 0.000 0.451 58 G N -1.251 107.578 108.800 0.048 0.000 2.422 58 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.218 58 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.218 58 G C 1.504 176.439 174.900 0.058 0.000 1.146 58 G CA 0.714 45.836 45.100 0.037 0.000 0.769 58 G HN 0.546 nan 8.290 nan 0.000 0.547 59 Q N -1.007 118.830 119.800 0.062 0.000 2.119 59 Q HA 0.010 4.345 4.340 -0.009 0.000 0.201 59 Q C 2.162 178.225 176.000 0.104 0.000 0.972 59 Q CA 0.886 56.732 55.803 0.072 0.000 0.847 59 Q CB -0.216 28.549 28.738 0.046 0.000 0.903 59 Q HN 0.524 nan 8.270 nan 0.000 0.433 60 F N 0.351 120.280 119.950 -0.036 0.000 2.186 60 F HA -0.189 4.335 4.527 -0.004 0.000 0.299 60 F C 1.924 177.647 175.800 -0.128 0.000 1.090 60 F CA 0.814 58.754 58.000 -0.099 0.000 1.307 60 F CB 0.022 38.955 39.000 -0.112 0.000 1.019 60 F HN -0.188 nan 8.300 nan 0.000 0.489 61 V N -0.319 119.649 119.914 0.089 0.000 2.295 61 V HA -0.340 3.775 4.120 -0.009 0.000 0.246 61 V C 2.066 178.092 176.094 -0.113 0.000 1.049 61 V CA 2.253 64.542 62.300 -0.018 0.000 1.024 61 V CB -1.107 30.724 31.823 0.015 0.000 0.648 61 V HN 0.522 nan 8.190 nan 0.000 0.447 62 Y N 0.799 121.000 120.300 -0.165 0.000 2.128 62 Y HA -0.266 4.279 4.550 -0.008 0.000 0.284 62 Y C 2.397 178.157 175.900 -0.233 0.000 1.154 62 Y CA 1.932 59.930 58.100 -0.169 0.000 1.149 62 Y CB -0.607 37.780 38.460 -0.122 0.000 0.976 62 Y HN 0.039 nan 8.280 nan 0.000 0.505 63 V N 0.541 120.254 119.914 -0.335 0.000 2.282 63 V HA -0.373 3.742 4.120 -0.009 0.000 0.249 63 V C 2.422 178.181 176.094 -0.559 0.000 1.057 63 V CA 2.069 64.076 62.300 -0.489 0.000 1.032 63 V CB -0.755 30.744 31.823 -0.541 0.000 0.645 63 V HN 0.445 nan 8.190 nan 0.000 0.447 64 I N -0.114 120.079 120.570 -0.628 0.000 2.252 64 I HA -0.198 3.967 4.170 -0.009 0.000 0.245 64 I C 2.586 178.421 176.117 -0.470 0.000 1.102 64 I CA 1.680 62.620 61.300 -0.601 0.000 1.385 64 I CB -1.353 36.227 38.000 -0.700 0.000 1.064 64 I HN 0.365 nan 8.210 nan 0.000 0.414 65 R N 1.509 121.762 120.500 -0.412 0.000 2.117 65 R HA -0.214 4.121 4.340 -0.009 0.000 0.243 65 R C 2.195 178.300 176.300 -0.325 0.000 1.143 65 R CA 1.659 57.565 56.100 -0.323 0.000 0.968 65 R CB 0.029 30.174 30.300 -0.259 0.000 0.863 65 R HN 0.335 nan 8.270 nan 0.000 0.444 66 K N 0.182 120.325 120.400 -0.428 0.000 1.991 66 K HA -0.094 4.220 4.320 -0.009 0.000 0.207 66 K C 2.043 178.495 176.600 -0.246 0.000 1.045 66 K CA 1.590 57.658 56.287 -0.364 0.000 0.937 66 K CB -0.163 32.050 32.500 -0.478 0.000 0.720 66 K HN 0.284 nan 8.250 nan 0.000 0.438 67 R N 1.642 121.997 120.500 -0.241 0.000 2.341 67 R HA -0.069 4.265 4.340 -0.009 0.000 0.213 67 R C 1.685 177.910 176.300 -0.123 0.000 1.082 67 R CA 1.170 57.176 56.100 -0.156 0.000 1.017 67 R CB -0.676 29.551 30.300 -0.122 0.000 0.860 67 R HN 0.423 nan 8.270 nan 0.000 0.473 68 I N -3.043 117.437 120.570 -0.151 0.000 3.974 68 I HA 0.253 4.418 4.170 -0.009 0.000 0.334 68 I C 0.672 176.736 176.117 -0.088 0.000 1.437 68 I CA -0.694 60.546 61.300 -0.099 0.000 1.113 68 I CB 0.256 38.195 38.000 -0.101 0.000 1.063 68 I HN -0.027 nan 8.210 nan 0.000 0.400 69 M N 2.069 121.603 119.600 -0.109 0.000 2.136 69 M HA -0.211 4.264 4.480 -0.009 0.000 0.194 69 M C -0.964 175.289 176.300 -0.078 0.000 0.337 69 M CA 0.476 55.720 55.300 -0.092 0.000 0.385 69 M CB -0.449 32.113 32.600 -0.064 0.000 1.066 69 M HN 0.553 nan 8.290 nan 0.000 0.943 70 L N 2.673 123.837 121.223 -0.098 0.000 2.410 70 L HA 0.379 4.714 4.340 -0.009 0.000 0.273 70 L C -1.851 174.977 176.870 -0.069 0.000 1.152 70 L CA -0.807 53.986 54.840 -0.078 0.000 0.855 70 L CB 0.571 42.570 42.059 -0.101 0.000 1.129 70 L HN 0.131 nan 8.230 nan 0.000 0.463 71 P HA 0.069 nan 4.420 nan 0.000 0.264 71 P C -2.011 175.264 177.300 -0.043 0.000 1.193 71 P CA -0.814 62.263 63.100 -0.038 0.000 0.763 71 P CB 0.051 31.736 31.700 -0.025 0.000 0.810 72 P HA -0.232 nan 4.420 nan 0.000 0.218 72 P C 1.193 178.475 177.300 -0.030 0.000 1.146 72 P CA 1.856 64.939 63.100 -0.029 0.000 0.813 72 P CB -0.152 31.539 31.700 -0.015 0.000 0.778 73 E N 0.660 120.845 120.200 -0.025 0.000 2.072 73 E HA 0.011 4.356 4.350 -0.009 0.000 0.190 73 E C 1.553 178.137 176.600 -0.027 0.000 0.982 73 E CA 1.340 57.729 56.400 -0.019 0.000 0.803 73 E CB -1.230 28.464 29.700 -0.011 0.000 0.755 73 E HN 0.500 nan 8.360 nan 0.000 0.453 74 K N 0.239 120.619 120.400 -0.033 0.000 2.319 74 K HA 0.718 5.032 4.320 -0.009 0.000 0.265 74 K C 0.446 176.992 176.600 -0.091 0.000 1.000 74 K CA 0.107 56.369 56.287 -0.041 0.000 0.943 74 K CB 0.478 32.959 32.500 -0.032 0.000 0.950 74 K HN 0.969 nan 8.250 nan 0.000 0.485 75 A N 0.625 123.369 122.820 -0.127 0.000 2.256 75 A HA 0.886 5.200 4.320 -0.009 0.000 0.318 75 A C -0.217 177.109 177.584 -0.431 0.000 1.103 75 A CA -0.600 51.252 52.037 -0.309 0.000 0.860 75 A CB 0.661 19.451 19.000 -0.351 0.000 1.182 75 A HN 1.220 nan 8.150 nan 0.000 0.501 76 I N -0.899 119.239 120.570 -0.720 0.000 2.913 76 I HA 0.711 4.876 4.170 -0.009 0.000 0.302 76 I C -2.089 173.527 176.117 -0.835 0.000 1.246 76 I CA -0.825 60.157 61.300 -0.529 0.000 1.010 76 I CB 1.864 39.721 38.000 -0.238 0.000 1.259 76 I HN 0.545 nan 8.210 nan 0.000 0.434 77 F N 6.594 126.567 119.950 0.039 0.000 2.561 77 F HA 0.539 5.062 4.527 -0.006 0.000 0.313 77 F C -0.427 175.275 175.800 -0.164 0.000 1.126 77 F CA -0.511 57.405 58.000 -0.141 0.000 0.918 77 F CB 1.836 40.697 39.000 -0.231 0.000 1.199 77 F HN 0.104 nan 8.300 nan 0.000 0.444 78 I N 3.631 124.147 120.570 -0.090 0.000 2.359 78 I HA 0.405 4.570 4.170 -0.009 0.000 0.294 78 I C -1.116 174.842 176.117 -0.266 0.000 0.987 78 I CA -0.506 60.779 61.300 -0.025 0.000 1.225 78 I CB 1.170 39.204 38.000 0.056 0.000 1.366 78 I HN 0.403 nan 8.210 nan 0.000 0.466 79 F N 5.425 125.441 119.950 0.109 0.000 2.508 79 F HA 0.573 5.095 4.527 -0.009 0.000 0.325 79 F C -0.204 175.600 175.800 0.006 0.000 1.090 79 F CA -0.860 57.166 58.000 0.044 0.000 0.945 79 F CB 1.899 40.920 39.000 0.035 0.000 1.156 79 F HN -0.058 nan 8.300 nan 0.000 0.463 80 V N 1.560 121.550 119.914 0.127 0.000 2.483 80 V HA 0.433 4.548 4.120 -0.009 0.000 0.297 80 V C 0.119 176.170 176.094 -0.071 0.000 1.027 80 V CA -1.022 61.270 62.300 -0.013 0.000 0.855 80 V CB 0.928 32.663 31.823 -0.148 0.000 0.995 80 V HN 0.959 nan 8.190 nan 0.000 0.424 81 N N 3.379 122.063 118.700 -0.028 0.000 2.696 81 N HA -0.232 4.503 4.740 -0.009 0.000 0.271 81 N C 0.580 176.086 175.510 -0.007 0.000 0.997 81 N CA 1.144 54.183 53.050 -0.018 0.000 0.801 81 N CB -1.625 36.850 38.487 -0.021 0.000 0.913 81 N HN 1.019 nan 8.380 nan 0.000 0.557 82 D N -2.981 117.433 120.400 0.023 0.000 2.978 82 D HA -0.145 4.490 4.640 -0.009 0.000 0.205 82 D C 0.024 176.394 176.300 0.116 0.000 1.093 82 D CA 2.017 56.022 54.000 0.008 0.000 1.006 82 D CB -1.658 39.127 40.800 -0.024 0.000 1.116 82 D HN 0.920 nan 8.370 nan 0.000 0.419 83 T N 0.812 115.450 114.554 0.140 0.000 2.855 83 T HA 0.492 4.836 4.350 -0.009 0.000 0.281 83 T C 0.042 174.837 174.700 0.158 0.000 1.007 83 T CA -0.668 61.513 62.100 0.136 0.000 1.009 83 T CB 2.206 71.089 68.868 0.026 0.000 0.983 83 T HN -0.019 nan 8.240 nan 0.000 0.455 84 L N 7.011 128.294 121.223 0.100 0.000 2.385 84 L HA 0.352 4.686 4.340 -0.009 0.000 0.285 84 L C -1.809 175.027 176.870 -0.056 0.000 1.125 84 L CA -1.684 53.102 54.840 -0.089 0.000 0.890 84 L CB -0.111 41.878 42.059 -0.116 0.000 1.251 84 L HN 0.404 nan 8.230 nan 0.000 0.445 85 P HA 0.363 nan 4.420 nan 0.000 0.276 85 P C -2.758 174.530 177.300 -0.020 0.000 1.252 85 P CA -1.278 61.805 63.100 -0.028 0.000 0.802 85 P CB -0.004 31.679 31.700 -0.028 0.000 1.035 86 P HA 0.063 nan 4.420 nan 0.000 0.278 86 P C 0.991 178.293 177.300 0.004 0.000 1.238 86 P CA -0.119 62.983 63.100 0.003 0.000 0.794 86 P CB 0.365 32.071 31.700 0.009 0.000 0.955 87 T N -1.621 112.937 114.554 0.007 0.000 3.077 87 T HA -0.060 4.285 4.350 -0.009 0.000 0.269 87 T C 1.374 176.079 174.700 0.008 0.000 1.146 87 T CA 1.053 63.158 62.100 0.008 0.000 1.091 87 T CB -0.539 68.332 68.868 0.006 0.000 0.892 87 T HN 0.409 nan 8.240 nan 0.000 0.533 88 A N 0.620 123.444 122.820 0.007 0.000 2.267 88 A HA 0.773 5.087 4.320 -0.009 0.000 0.213 88 A C 1.449 179.039 177.584 0.011 0.000 1.192 88 A CA 0.156 52.197 52.037 0.006 0.000 0.851 88 A CB -0.448 18.555 19.000 0.005 0.000 0.881 88 A HN 0.768 nan 8.150 nan 0.000 0.494 89 A N 0.319 123.146 122.820 0.012 0.000 2.546 89 A HA 0.432 4.747 4.320 -0.009 0.000 0.243 89 A C 0.111 177.705 177.584 0.016 0.000 1.063 89 A CA 0.116 52.163 52.037 0.017 0.000 0.757 89 A CB -0.316 18.695 19.000 0.018 0.000 0.991 89 A HN 0.464 nan 8.150 nan 0.000 0.503 90 L N 3.495 124.731 121.223 0.021 0.000 2.349 90 L HA 0.108 4.443 4.340 -0.009 0.000 0.275 90 L C 1.515 178.397 176.870 0.021 0.000 1.115 90 L CA -0.725 54.127 54.840 0.020 0.000 0.820 90 L CB 0.823 42.895 42.059 0.022 0.000 1.135 90 L HN 0.765 nan 8.230 nan 0.000 0.445 91 M N 1.554 121.158 119.600 0.007 0.000 2.149 91 M HA -0.179 4.295 4.480 -0.009 0.000 0.261 91 M C 2.543 178.863 176.300 0.034 0.000 1.064 91 M CA 1.991 57.287 55.300 -0.007 0.000 1.102 91 M CB -1.492 31.083 32.600 -0.042 0.000 1.369 91 M HN 0.953 nan 8.290 nan 0.000 0.408 92 S N 0.639 116.356 115.700 0.027 0.000 2.359 92 S HA -0.080 4.385 4.470 -0.009 0.000 0.223 92 S C 2.200 176.866 174.600 0.109 0.000 1.039 92 S CA 2.540 60.770 58.200 0.051 0.000 1.042 92 S CB -0.646 62.572 63.200 0.030 0.000 0.915 92 S HN 0.482 nan 8.310 nan 0.000 0.439 93 A N 1.011 123.878 122.820 0.078 0.000 1.883 93 A HA 0.006 4.320 4.320 -0.009 0.000 0.217 93 A C 2.221 179.869 177.584 0.107 0.000 1.186 93 A CA 1.592 53.677 52.037 0.080 0.000 0.624 93 A CB -0.644 18.390 19.000 0.056 0.000 0.822 93 A HN 0.606 nan 8.150 nan 0.000 0.444 94 I N -2.151 118.490 120.570 0.119 0.000 2.361 94 I HA -0.251 3.914 4.170 -0.009 0.000 0.251 94 I C 2.402 178.638 176.117 0.199 0.000 1.133 94 I CA 1.506 62.905 61.300 0.164 0.000 1.413 94 I CB -0.415 37.650 38.000 0.109 0.000 1.073 94 I HN 0.547 nan 8.210 nan 0.000 0.424 95 Y N 1.898 122.226 120.300 0.047 0.000 2.097 95 Y HA -0.350 4.195 4.550 -0.008 0.000 0.282 95 Y C 2.771 178.695 175.900 0.039 0.000 1.152 95 Y CA 1.858 59.984 58.100 0.043 0.000 1.136 95 Y CB -0.140 38.332 38.460 0.020 0.000 0.975 95 Y HN 0.145 nan 8.280 nan 0.000 0.498 96 Q N -0.109 119.726 119.800 0.057 0.000 2.096 96 Q HA -0.245 4.090 4.340 -0.009 0.000 0.204 96 Q C 2.019 177.946 176.000 -0.121 0.000 0.982 96 Q CA 2.054 57.824 55.803 -0.056 0.000 0.850 96 Q CB -0.205 28.545 28.738 0.019 0.000 0.901 96 Q HN 0.640 nan 8.270 nan 0.000 0.422 97 E N -0.826 119.313 120.200 -0.102 0.000 2.285 97 E HA -0.096 4.248 4.350 -0.009 0.000 0.194 97 E C 0.958 177.225 176.600 -0.556 0.000 0.997 97 E CA 0.657 56.885 56.400 -0.286 0.000 0.845 97 E CB 0.290 29.847 29.700 -0.239 0.000 0.782 97 E HN 0.443 nan 8.360 nan 0.000 0.491 98 H N -0.347 118.703 119.070 -0.034 0.000 3.540 98 H HA 0.077 4.627 4.556 -0.009 0.000 0.259 98 H C -0.194 175.124 175.328 -0.018 0.000 1.197 98 H CA -0.134 55.909 56.048 -0.009 0.000 1.136 98 H CB 0.428 30.210 29.762 0.033 0.000 1.605 98 H HN 0.043 nan 8.280 nan 0.000 0.657 99 K N 2.282 122.645 120.400 -0.061 0.000 2.530 99 K HA -0.022 4.293 4.320 -0.009 0.000 0.280 99 K C -0.297 176.316 176.600 0.022 0.000 1.004 99 K CA 0.105 56.320 56.287 -0.120 0.000 1.071 99 K CB 0.954 33.073 32.500 -0.636 0.000 0.876 99 K HN -0.067 nan 8.250 nan 0.000 0.487 100 D N 2.499 123.013 120.400 0.189 0.000 2.382 100 D HA 0.069 4.704 4.640 -0.009 0.000 0.240 100 D C 1.360 177.777 176.300 0.195 0.000 1.146 100 D CA 0.564 54.705 54.000 0.236 0.000 0.897 100 D CB 1.012 42.054 40.800 0.403 0.000 1.197 100 D HN 0.604 nan 8.370 nan 0.000 0.432 101 K N 2.124 122.663 120.400 0.233 0.000 2.520 101 K HA -0.205 4.110 4.320 -0.009 0.000 0.197 101 K C 1.525 178.373 176.600 0.413 0.000 1.044 101 K CA 1.852 58.319 56.287 0.299 0.000 0.938 101 K CB -0.686 31.999 32.500 0.309 0.000 0.767 101 K HN 0.639 nan 8.250 nan 0.000 0.481 102 D N -0.992 119.574 120.400 0.277 0.000 2.117 102 D HA -0.072 4.563 4.640 -0.009 0.000 0.198 102 D C 1.624 177.818 176.300 -0.176 0.000 0.982 102 D CA 2.305 56.288 54.000 -0.028 0.000 0.828 102 D CB 0.064 41.073 40.800 0.348 0.000 0.967 102 D HN 0.592 nan 8.370 nan 0.000 0.464 103 G N -1.029 107.722 108.800 -0.083 0.000 2.278 103 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.210 103 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.210 103 G C 0.370 175.181 174.900 -0.147 0.000 1.000 103 G CA 0.052 45.037 45.100 -0.192 0.000 0.635 103 G HN 0.309 nan 8.290 nan 0.000 0.495 104 F N 0.027 120.039 119.950 0.102 0.000 2.411 104 F HA 0.790 5.312 4.527 -0.008 0.000 0.324 104 F C 0.404 176.232 175.800 0.047 0.000 1.086 104 F CA -1.183 56.823 58.000 0.009 0.000 1.028 104 F CB 1.322 40.140 39.000 -0.303 0.000 1.284 104 F HN 0.113 nan 8.300 nan 0.000 0.501 105 L N 1.564 122.912 121.223 0.209 0.000 2.313 105 L HA 0.441 4.776 4.340 -0.009 0.000 0.283 105 L C -1.704 175.138 176.870 -0.047 0.000 1.013 105 L CA -0.683 54.255 54.840 0.163 0.000 0.816 105 L CB 0.523 42.705 42.059 0.205 0.000 1.236 105 L HN 0.353 nan 8.230 nan 0.000 0.419 106 Y N 4.603 124.959 120.300 0.092 0.000 2.385 106 Y HA 0.588 5.133 4.550 -0.008 0.000 0.341 106 Y C 0.125 176.047 175.900 0.036 0.000 0.965 106 Y CA -0.345 57.788 58.100 0.054 0.000 1.180 106 Y CB 1.481 39.990 38.460 0.081 0.000 1.139 106 Y HN 0.381 nan 8.280 nan 0.000 0.502 107 V N 2.477 122.461 119.914 0.116 0.000 2.994 107 V HA 0.665 4.780 4.120 -0.009 0.000 0.318 107 V C -0.145 176.065 176.094 0.193 0.000 1.085 107 V CA -0.632 61.733 62.300 0.110 0.000 0.998 107 V CB 2.394 34.206 31.823 -0.018 0.000 1.063 107 V HN 0.724 nan 8.190 nan 0.000 0.447 108 T N 1.655 116.354 114.554 0.242 0.000 2.993 108 T HA 0.605 4.950 4.350 -0.009 0.000 0.312 108 T C -1.579 173.348 174.700 0.379 0.000 1.115 108 T CA -0.396 61.850 62.100 0.244 0.000 1.027 108 T CB 1.352 70.326 68.868 0.177 0.000 1.116 108 T HN 0.664 nan 8.240 nan 0.000 0.464 109 Y N 0.297 120.744 120.300 0.245 0.000 2.602 109 Y HA 0.911 5.456 4.550 -0.007 0.000 0.342 109 Y C -0.054 176.000 175.900 0.256 0.000 1.029 109 Y CA -1.034 57.213 58.100 0.245 0.000 1.080 109 Y CB 1.503 40.042 38.460 0.131 0.000 1.284 109 Y HN 0.777 nan 8.280 nan 0.000 0.485 110 S N -0.663 115.313 115.700 0.460 0.000 2.669 110 S HA 0.588 5.053 4.470 -0.009 0.000 0.266 110 S C -0.218 174.598 174.600 0.360 0.000 1.149 110 S CA -0.469 57.940 58.200 0.349 0.000 0.842 110 S CB 0.910 64.306 63.200 0.327 0.000 1.160 110 S HN 1.486 nan 8.310 nan 0.000 0.487 111 G N -0.780 108.203 108.800 0.305 0.000 3.274 111 G HA2 0.568 4.522 3.960 -0.009 0.000 0.250 111 G HA3 0.568 4.522 3.960 -0.009 0.000 0.250 111 G C 0.536 175.697 174.900 0.436 0.000 1.024 111 G CA 1.427 46.675 45.100 0.247 0.000 0.840 111 G HN 1.653 nan 8.290 nan 0.000 0.522 112 E N 0.000 120.459 120.200 0.432 0.000 2.725 112 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 112 E CA 0.000 56.572 56.400 0.286 0.000 0.976 112 E CB 0.000 29.825 29.700 0.209 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440