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 3i7g_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYXXXSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.847 175.900 -0.088 0.000 1.272 104 Y CA 0.000 58.058 58.100 -0.069 0.000 1.940 104 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 105 N N 0.633 119.419 118.700 0.143 0.000 2.242 105 N HA 0.670 5.411 4.740 0.001 0.000 0.292 105 N C -1.305 174.194 175.510 -0.018 0.000 1.125 105 N CA -0.482 52.579 53.050 0.019 0.000 0.783 105 N CB 3.116 41.536 38.487 -0.112 0.000 1.558 105 N HN 0.811 nan 8.380 nan 0.000 0.472 106 V N -1.444 118.451 119.914 -0.032 0.000 3.096 106 V HA 0.660 4.780 4.120 0.001 0.000 0.319 106 V C -0.369 175.590 176.094 -0.224 0.000 1.103 106 V CA -0.755 61.468 62.300 -0.129 0.000 1.016 106 V CB 0.830 32.662 31.823 0.015 0.000 1.090 106 V HN 0.388 nan 8.190 nan 0.000 0.449 107 F N 2.230 122.192 119.950 0.019 0.000 2.468 107 F HA 0.514 5.041 4.527 0.000 0.000 0.356 107 F C -1.793 174.004 175.800 -0.004 0.000 1.167 107 F CA -1.814 56.188 58.000 0.004 0.000 1.135 107 F CB -0.507 38.492 39.000 -0.002 0.000 1.197 107 F HN 0.382 nan 8.300 nan 0.000 0.569 108 P HA 0.199 nan 4.420 nan 0.000 0.271 108 P C -0.457 176.871 177.300 0.047 0.000 1.216 108 P CA -0.397 62.738 63.100 0.058 0.000 0.776 108 P CB 0.688 32.402 31.700 0.023 0.000 0.881 109 R N 1.658 122.165 120.500 0.012 0.000 2.265 109 R HA 0.249 4.589 4.340 0.001 0.000 0.328 109 R C -0.352 175.910 176.300 -0.063 0.000 0.969 109 R CA -0.390 55.696 56.100 -0.025 0.000 0.832 109 R CB 0.561 30.844 30.300 -0.028 0.000 1.139 109 R HN 0.370 nan 8.270 nan 0.000 0.457 110 T N 5.529 120.022 114.554 -0.102 0.000 3.333 110 T HA -0.002 4.348 4.350 0.001 0.000 0.240 110 T C 1.931 176.528 174.700 -0.173 0.000 0.961 110 T CA -0.176 61.833 62.100 -0.151 0.000 1.215 110 T CB -0.160 68.567 68.868 -0.235 0.000 1.031 110 T HN 0.199 nan 8.240 nan 0.000 0.709 111 L N 1.974 123.122 121.223 -0.125 0.000 2.081 111 L HA -0.074 4.266 4.340 0.001 0.000 0.212 111 L C 1.387 178.166 176.870 -0.152 0.000 1.080 111 L CA 1.852 56.618 54.840 -0.123 0.000 0.754 111 L CB -1.001 40.993 42.059 -0.108 0.000 0.893 111 L HN 0.650 nan 8.230 nan 0.000 0.433 112 K N -3.135 117.169 120.400 -0.161 0.000 2.509 112 K HA 0.291 4.612 4.320 0.001 0.000 0.266 112 K C -1.561 175.034 176.600 -0.008 0.000 0.987 112 K CA -0.945 55.277 56.287 -0.108 0.000 0.868 112 K CB 0.618 32.906 32.500 -0.352 0.000 1.421 112 K HN -0.231 nan 8.250 nan 0.000 0.444 113 W N 1.742 123.205 121.300 0.271 0.000 2.253 113 W HA 0.070 4.730 4.660 0.001 0.000 0.322 113 W C 1.251 177.863 176.519 0.155 0.000 1.342 113 W CA 0.033 57.488 57.345 0.183 0.000 1.218 113 W CB 1.142 30.690 29.460 0.148 0.000 1.205 113 W HN 0.824 nan 8.180 nan 0.000 0.551 114 S N 1.691 117.564 115.700 0.289 0.000 2.607 114 S HA -0.009 4.461 4.470 0.001 0.000 0.224 114 S C 0.188 174.893 174.600 0.174 0.000 0.969 114 S CA -0.005 58.302 58.200 0.179 0.000 0.927 114 S CB -0.546 62.718 63.200 0.105 0.000 0.772 114 S HN 0.512 nan 8.310 nan 0.000 0.533 115 K N -0.740 119.792 120.400 0.219 0.000 2.426 115 K HA 0.527 4.847 4.320 0.001 0.000 0.251 115 K C 0.046 176.667 176.600 0.035 0.000 0.941 115 K CA -1.087 55.261 56.287 0.102 0.000 0.808 115 K CB 1.104 33.638 32.500 0.056 0.000 1.265 115 K HN -0.199 nan 8.250 nan 0.000 0.432 116 M N 0.609 120.187 119.600 -0.037 0.000 2.476 116 M HA 0.099 4.579 4.480 0.001 0.000 0.262 116 M C -0.258 175.872 176.300 -0.284 0.000 1.111 116 M CA 0.587 55.809 55.300 -0.131 0.000 1.127 116 M CB -0.793 31.761 32.600 -0.078 0.000 1.376 116 M HN 0.577 nan 8.290 nan 0.000 0.465 117 N N 1.546 120.099 118.700 -0.245 0.000 2.437 117 N HA 0.468 5.209 4.740 0.001 0.000 0.259 117 N C -0.956 174.336 175.510 -0.364 0.000 0.983 117 N CA -0.036 52.833 53.050 -0.301 0.000 0.937 117 N CB 1.890 40.265 38.487 -0.186 0.000 1.122 117 N HN 0.173 nan 8.380 nan 0.000 0.499 118 L N 0.936 121.843 121.223 -0.527 0.000 2.341 118 L HA 0.554 4.894 4.340 0.001 0.000 0.267 118 L C 0.688 177.346 176.870 -0.353 0.000 1.009 118 L CA -0.868 53.652 54.840 -0.533 0.000 0.819 118 L CB 2.062 43.656 42.059 -0.775 0.000 1.323 118 L HN 0.426 nan 8.230 nan 0.000 0.425 119 T N -1.799 112.589 114.554 -0.277 0.000 2.940 119 T HA 0.712 5.063 4.350 0.001 0.000 0.288 119 T C -0.845 173.775 174.700 -0.132 0.000 1.033 119 T CA -0.646 61.334 62.100 -0.200 0.000 1.033 119 T CB 1.729 70.493 68.868 -0.174 0.000 1.079 119 T HN 0.530 nan 8.240 nan 0.000 0.496 120 Y N -0.741 119.405 120.300 -0.257 0.000 2.588 120 Y HA 0.829 5.380 4.550 0.001 0.000 0.343 120 Y C -0.752 175.060 175.900 -0.147 0.000 1.065 120 Y CA -1.551 56.414 58.100 -0.225 0.000 1.038 120 Y CB 1.807 40.052 38.460 -0.359 0.000 1.297 120 Y HN 0.996 nan 8.280 nan 0.000 0.467 121 R N 3.016 123.544 120.500 0.046 0.000 2.564 121 R HA 0.594 4.934 4.340 0.001 0.000 0.284 121 R C -2.064 174.260 176.300 0.040 0.000 1.031 121 R CA -0.747 55.324 56.100 -0.049 0.000 0.904 121 R CB 1.557 31.831 30.300 -0.044 0.000 1.199 121 R HN 0.945 nan 8.270 nan 0.000 0.443 122 I N 5.572 126.150 120.570 0.013 0.000 2.308 122 I HA 0.093 4.263 4.170 0.001 0.000 0.293 122 I C 1.107 177.196 176.117 -0.046 0.000 1.078 122 I CA -0.391 60.878 61.300 -0.051 0.000 1.292 122 I CB 1.582 39.532 38.000 -0.083 0.000 1.423 122 I HN 0.523 nan 8.210 nan 0.000 0.493 123 V N 5.702 125.606 119.914 -0.017 0.000 2.488 123 V HA -0.094 4.026 4.120 0.001 0.000 0.246 123 V C 0.580 176.725 176.094 0.086 0.000 1.046 123 V CA 1.394 63.723 62.300 0.048 0.000 1.053 123 V CB -0.871 30.990 31.823 0.062 0.000 0.679 123 V HN 0.995 nan 8.190 nan 0.000 0.458 124 N N -2.251 116.487 118.700 0.063 0.000 3.243 124 N HA 0.346 5.087 4.740 0.001 0.000 0.280 124 N C -1.598 173.968 175.510 0.094 0.000 1.545 124 N CA -0.868 52.281 53.050 0.166 0.000 0.854 124 N CB 1.193 39.797 38.487 0.196 0.000 1.612 124 N HN 0.001 nan 8.380 nan 0.000 0.577 125 Y N -1.245 119.103 120.300 0.079 0.000 2.477 125 Y HA 0.525 5.075 4.550 0.001 0.000 0.347 125 Y C 0.476 176.111 175.900 -0.442 0.000 0.981 125 Y CA -0.799 57.208 58.100 -0.155 0.000 1.033 125 Y CB 2.359 40.647 38.460 -0.287 0.000 1.245 125 Y HN 0.662 nan 8.280 nan 0.000 0.455 126 T N 3.385 117.367 114.554 -0.953 0.000 2.918 126 T HA 0.143 4.493 4.350 0.001 0.000 0.302 126 T C -1.763 172.802 174.700 -0.224 0.000 1.045 126 T CA -1.352 60.302 62.100 -0.744 0.000 1.114 126 T CB 0.684 68.976 68.868 -0.960 0.000 0.965 126 T HN 0.442 nan 8.240 nan 0.000 0.540 127 P HA 0.074 nan 4.420 nan 0.000 0.226 127 P C 0.608 177.898 177.300 -0.017 0.000 1.153 127 P CA 0.518 63.605 63.100 -0.022 0.000 0.777 127 P CB 0.202 31.900 31.700 -0.004 0.000 0.794 128 D N -1.530 118.857 120.400 -0.022 0.000 2.323 128 D HA 0.107 4.747 4.640 0.001 0.000 0.209 128 D C 0.859 177.161 176.300 0.004 0.000 0.973 128 D CA 0.896 54.899 54.000 0.005 0.000 0.874 128 D CB 0.152 40.982 40.800 0.050 0.000 0.930 128 D HN 0.240 nan 8.370 nan 0.000 0.521 129 M N -0.733 118.864 119.600 -0.005 0.000 2.593 129 M HA 0.197 4.677 4.480 0.001 0.000 0.290 129 M C -0.074 176.246 176.300 0.033 0.000 1.244 129 M CA -0.761 54.542 55.300 0.005 0.000 0.857 129 M CB 2.644 35.237 32.600 -0.011 0.000 1.738 129 M HN -0.260 nan 8.290 nan 0.000 0.461 130 T N -3.257 111.317 114.554 0.034 0.000 2.860 130 T HA 0.222 4.572 4.350 0.001 0.000 0.299 130 T C 0.888 175.672 174.700 0.140 0.000 1.045 130 T CA -0.080 62.051 62.100 0.051 0.000 1.071 130 T CB 0.450 69.322 68.868 0.007 0.000 0.985 130 T HN 0.703 nan 8.240 nan 0.000 0.537 131 H N 0.416 119.434 119.070 -0.086 0.000 2.353 131 H HA -0.116 4.440 4.556 0.001 0.000 0.298 131 H C 2.552 177.915 175.328 0.059 0.000 1.103 131 H CA 1.427 57.395 56.048 -0.133 0.000 1.293 131 H CB -0.071 29.457 29.762 -0.390 0.000 1.372 131 H HN 0.699 nan 8.280 nan 0.000 0.501 132 S N 0.291 116.081 115.700 0.151 0.000 2.382 132 S HA -0.156 4.315 4.470 0.001 0.000 0.228 132 S C 1.930 176.582 174.600 0.086 0.000 1.027 132 S CA 1.196 59.465 58.200 0.115 0.000 0.991 132 S CB -0.057 63.182 63.200 0.065 0.000 0.823 132 S HN 0.424 nan 8.310 nan 0.000 0.469 133 E N -0.044 120.190 120.200 0.056 0.000 2.110 133 E HA -0.097 4.254 4.350 0.001 0.000 0.193 133 E C 2.067 178.648 176.600 -0.033 0.000 0.988 133 E CA 1.371 57.777 56.400 0.009 0.000 0.804 133 E CB -0.103 29.596 29.700 -0.001 0.000 0.745 133 E HN 0.364 nan 8.360 nan 0.000 0.458 134 V N 1.156 121.072 119.914 0.002 0.000 2.358 134 V HA -0.233 3.887 4.120 0.001 0.000 0.246 134 V C 1.930 177.948 176.094 -0.125 0.000 1.047 134 V CA 1.823 64.037 62.300 -0.144 0.000 1.035 134 V CB -0.372 31.488 31.823 0.061 0.000 0.658 134 V HN 0.218 nan 8.190 nan 0.000 0.452 135 E N 0.008 120.301 120.200 0.155 0.000 2.077 135 E HA -0.266 4.085 4.350 0.001 0.000 0.193 135 E C 2.257 178.964 176.600 0.179 0.000 0.989 135 E CA 1.458 58.008 56.400 0.251 0.000 0.800 135 E CB -0.156 29.714 29.700 0.283 0.000 0.746 135 E HN 0.522 nan 8.360 nan 0.000 0.452 136 K N 0.744 121.196 120.400 0.087 0.000 2.025 136 K HA -0.128 4.192 4.320 0.001 0.000 0.207 136 K C 2.167 178.773 176.600 0.010 0.000 1.049 136 K CA 1.185 57.503 56.287 0.051 0.000 0.933 136 K CB -0.125 32.381 32.500 0.010 0.000 0.714 136 K HN 0.095 nan 8.250 nan 0.000 0.438 137 A N 0.706 123.477 122.820 -0.080 0.000 1.908 137 A HA -0.148 4.172 4.320 0.001 0.000 0.218 137 A C 1.922 179.513 177.584 0.011 0.000 1.181 137 A CA 1.434 53.413 52.037 -0.096 0.000 0.627 137 A CB -0.770 18.077 19.000 -0.255 0.000 0.818 137 A HN 0.351 nan 8.150 nan 0.000 0.445 138 F N 0.031 120.002 119.950 0.036 0.000 2.113 138 F HA -0.053 4.475 4.527 0.000 0.000 0.297 138 F C 2.186 178.039 175.800 0.089 0.000 1.103 138 F CA 1.468 59.477 58.000 0.015 0.000 1.248 138 F CB -0.832 38.182 39.000 0.023 0.000 0.999 138 F HN 0.222 nan 8.300 nan 0.000 0.475 139 K N 0.982 121.596 120.400 0.356 0.000 2.044 139 K HA -0.244 4.076 4.320 0.001 0.000 0.210 139 K C 2.139 178.891 176.600 0.252 0.000 1.049 139 K CA 1.818 58.303 56.287 0.330 0.000 0.927 139 K CB -0.292 32.369 32.500 0.270 0.000 0.713 139 K HN 0.124 nan 8.250 nan 0.000 0.443 140 K N -0.633 119.870 120.400 0.172 0.000 2.155 140 K HA -0.039 4.281 4.320 0.001 0.000 0.203 140 K C 1.907 178.683 176.600 0.294 0.000 1.052 140 K CA 1.043 57.397 56.287 0.112 0.000 0.948 140 K CB -0.163 32.235 32.500 -0.170 0.000 0.728 140 K HN 0.252 nan 8.250 nan 0.000 0.448 141 A N 0.516 123.555 122.820 0.365 0.000 1.930 141 A HA -0.103 4.217 4.320 0.001 0.000 0.217 141 A C 1.786 179.476 177.584 0.176 0.000 1.175 141 A CA 1.086 53.262 52.037 0.233 0.000 0.627 141 A CB -0.628 18.358 19.000 -0.023 0.000 0.815 141 A HN 0.308 nan 8.150 nan 0.000 0.443 142 F N 0.121 120.178 119.950 0.179 0.000 2.186 142 F HA -0.046 4.481 4.527 0.000 0.000 0.299 142 F C 2.192 178.019 175.800 0.045 0.000 1.090 142 F CA 1.593 59.494 58.000 -0.163 0.000 1.307 142 F CB -0.221 38.355 39.000 -0.706 0.000 1.019 142 F HN 0.207 nan 8.300 nan 0.000 0.489 143 K N 0.526 121.096 120.400 0.284 0.000 2.209 143 K HA -0.119 4.201 4.320 0.001 0.000 0.204 143 K C 1.982 178.685 176.600 0.173 0.000 1.048 143 K CA 0.944 57.375 56.287 0.239 0.000 0.940 143 K CB -0.188 32.423 32.500 0.184 0.000 0.729 143 K HN 0.098 nan 8.250 nan 0.000 0.451 144 V N 0.388 120.359 119.914 0.095 0.000 2.324 144 V HA -0.273 3.847 4.120 0.001 0.000 0.250 144 V C 1.656 177.628 176.094 -0.205 0.000 1.060 144 V CA 2.209 64.441 62.300 -0.113 0.000 1.042 144 V CB -0.517 31.086 31.823 -0.367 0.000 0.650 144 V HN 0.489 nan 8.190 nan 0.000 0.450 145 W N -0.077 121.357 121.300 0.223 0.000 2.539 145 W HA -0.024 4.637 4.660 0.000 0.000 0.281 145 W C 2.847 179.516 176.519 0.250 0.000 1.220 145 W CA 0.859 58.342 57.345 0.231 0.000 1.332 145 W CB -0.670 28.938 29.460 0.247 0.000 1.095 145 W HN 0.258 nan 8.180 nan 0.000 0.571 146 S N -0.157 115.851 115.700 0.512 0.000 2.423 146 S HA -0.189 4.281 4.470 0.001 0.000 0.231 146 S C 1.272 176.009 174.600 0.228 0.000 1.014 146 S CA 1.525 59.951 58.200 0.377 0.000 0.965 146 S CB -0.579 62.872 63.200 0.419 0.000 0.785 146 S HN 0.086 nan 8.310 nan 0.000 0.495 147 D N 1.513 122.031 120.400 0.197 0.000 2.263 147 D HA -0.037 4.603 4.640 0.001 0.000 0.208 147 D C 1.559 177.931 176.300 0.121 0.000 0.971 147 D CA 1.343 55.422 54.000 0.132 0.000 0.867 147 D CB 0.005 40.866 40.800 0.101 0.000 0.929 147 D HN 0.606 nan 8.370 nan 0.000 0.492 148 V N -2.876 117.131 119.914 0.156 0.000 3.166 148 V HA 0.392 4.512 4.120 0.001 0.000 0.332 148 V C 0.187 176.388 176.094 0.178 0.000 1.434 148 V CA 0.137 62.526 62.300 0.148 0.000 1.121 148 V CB 0.143 32.053 31.823 0.144 0.000 1.062 148 V HN 0.050 nan 8.190 nan 0.000 0.489 149 T N -3.659 111.000 114.554 0.176 0.000 2.754 149 T HA 0.626 4.976 4.350 0.001 0.000 0.296 149 T C -2.952 171.809 174.700 0.102 0.000 1.205 149 T CA -0.996 61.203 62.100 0.164 0.000 1.009 149 T CB 1.571 70.551 68.868 0.186 0.000 1.368 149 T HN -0.027 nan 8.240 nan 0.000 0.509 150 P HA 0.338 nan 4.420 nan 0.000 0.257 150 P C 0.053 177.321 177.300 -0.053 0.000 1.281 150 P CA -0.238 62.878 63.100 0.026 0.000 0.826 150 P CB -0.144 31.581 31.700 0.042 0.000 1.237 151 L N 0.440 121.601 121.223 -0.104 0.000 2.453 151 L HA 0.060 4.401 4.340 0.001 0.000 0.272 151 L C 0.452 177.116 176.870 -0.343 0.000 1.182 151 L CA 0.427 55.078 54.840 -0.316 0.000 0.858 151 L CB -0.089 41.737 42.059 -0.388 0.000 1.120 151 L HN -0.009 nan 8.230 nan 0.000 0.474 152 N N 2.350 120.730 118.700 -0.533 0.000 2.269 152 N HA 0.615 5.355 4.740 0.001 0.000 0.304 152 N C -1.491 173.570 175.510 -0.750 0.000 1.072 152 N CA -0.553 52.246 53.050 -0.419 0.000 0.802 152 N CB 1.734 40.092 38.487 -0.216 0.000 1.348 152 N HN 0.221 nan 8.380 nan 0.000 0.484 153 F N 0.321 120.186 119.950 -0.142 0.000 2.493 153 F HA 0.477 5.005 4.527 0.000 0.000 0.329 153 F C 0.234 175.955 175.800 -0.131 0.000 1.126 153 F CA -0.795 57.063 58.000 -0.237 0.000 0.937 153 F CB 2.039 40.754 39.000 -0.474 0.000 1.146 153 F HN 0.286 nan 8.300 nan 0.000 0.442 154 T N 0.149 114.676 114.554 -0.044 0.000 2.841 154 T HA 0.512 4.862 4.350 0.001 0.000 0.283 154 T C -0.644 173.821 174.700 -0.392 0.000 1.000 154 T CA -1.033 60.993 62.100 -0.124 0.000 0.977 154 T CB 1.878 70.678 68.868 -0.113 0.000 0.979 154 T HN 0.705 nan 8.240 nan 0.000 0.446 155 R N 2.926 123.090 120.500 -0.561 0.000 2.340 155 R HA 0.565 4.905 4.340 0.001 0.000 0.300 155 R C -0.704 175.307 176.300 -0.483 0.000 1.069 155 R CA -0.617 54.897 56.100 -0.976 0.000 0.984 155 R CB 0.309 30.113 30.300 -0.827 0.000 1.003 155 R HN 0.695 nan 8.270 nan 0.000 0.459 156 L N 3.511 124.471 121.223 -0.439 0.000 2.352 156 L HA 0.334 4.675 4.340 0.001 0.000 0.269 156 L C 0.363 177.095 176.870 -0.229 0.000 1.034 156 L CA -0.778 53.950 54.840 -0.187 0.000 0.806 156 L CB 1.691 43.678 42.059 -0.120 0.000 1.244 156 L HN 0.808 nan 8.230 nan 0.000 0.447 157 H N -1.576 117.462 119.070 -0.054 0.000 2.648 157 H HA 0.257 4.813 4.556 0.001 0.000 0.265 157 H C -0.786 174.552 175.328 0.016 0.000 0.961 157 H CA -0.006 56.040 56.048 -0.004 0.000 1.185 157 H CB 0.528 30.297 29.762 0.012 0.000 1.449 157 H HN 0.467 nan 8.280 nan 0.000 0.523 158 D N -1.425 119.032 120.400 0.095 0.000 2.643 158 D HA 0.410 5.050 4.640 0.001 0.000 0.283 158 D C 0.564 176.887 176.300 0.038 0.000 1.242 158 D CA 0.146 54.187 54.000 0.068 0.000 0.863 158 D CB 2.292 43.132 40.800 0.068 0.000 1.382 158 D HN 0.333 nan 8.370 nan 0.000 0.444 159 G N 0.286 109.108 108.800 0.037 0.000 2.645 159 G HA2 -0.191 3.770 3.960 0.001 0.000 0.246 159 G HA3 -0.191 3.770 3.960 0.001 0.000 0.246 159 G C -0.071 174.844 174.900 0.025 0.000 1.322 159 G CA -0.067 45.050 45.100 0.028 0.000 0.898 159 G HN 0.797 nan 8.290 nan 0.000 0.573 160 I N -1.594 118.989 120.570 0.020 0.000 2.353 160 I HA 0.791 4.962 4.170 0.001 0.000 0.293 160 I C 0.408 176.529 176.117 0.007 0.000 0.992 160 I CA -0.336 60.979 61.300 0.025 0.000 1.268 160 I CB 1.384 39.403 38.000 0.031 0.000 1.387 160 I HN 1.346 nan 8.210 nan 0.000 0.478 161 A N 4.456 127.280 122.820 0.007 0.000 2.354 161 A HA 0.436 4.757 4.320 0.001 0.000 0.321 161 A C 0.506 178.091 177.584 0.001 0.000 1.125 161 A CA -0.674 51.349 52.037 -0.023 0.000 0.799 161 A CB 1.063 20.035 19.000 -0.046 0.000 1.293 161 A HN 0.833 nan 8.150 nan 0.000 0.452 162 D N 0.176 120.541 120.400 -0.057 0.000 2.104 162 D HA -0.106 4.535 4.640 0.001 0.000 0.194 162 D C 0.267 176.592 176.300 0.041 0.000 0.994 162 D CA 1.846 55.810 54.000 -0.060 0.000 0.830 162 D CB -0.010 40.533 40.800 -0.428 0.000 0.959 162 D HN 0.495 nan 8.370 nan 0.000 0.452 163 I N 1.799 122.369 120.570 0.000 0.000 2.371 163 I HA 0.103 4.273 4.170 0.001 0.000 0.282 163 I C -0.217 175.958 176.117 0.096 0.000 1.031 163 I CA -0.385 60.962 61.300 0.079 0.000 1.180 163 I CB 1.104 39.121 38.000 0.030 0.000 1.336 163 I HN -0.270 nan 8.210 nan 0.000 0.467 164 M N 7.126 126.793 119.600 0.112 0.000 2.108 164 M HA 0.446 4.926 4.480 0.001 0.000 0.354 164 M C -0.367 176.002 176.300 0.116 0.000 1.229 164 M CA -0.196 55.168 55.300 0.107 0.000 1.081 164 M CB 0.979 33.655 32.600 0.126 0.000 1.606 164 M HN 0.373 nan 8.290 nan 0.000 0.467 165 I N 2.941 123.547 120.570 0.059 0.000 2.377 165 I HA 0.457 4.627 4.170 0.001 0.000 0.293 165 I C 0.169 176.270 176.117 -0.027 0.000 0.987 165 I CA -0.128 61.169 61.300 -0.006 0.000 1.185 165 I CB 1.691 39.529 38.000 -0.270 0.000 1.341 165 I HN 0.779 nan 8.210 nan 0.000 0.455 166 S N 4.583 120.287 115.700 0.008 0.000 2.596 166 S HA 0.677 5.147 4.470 0.001 0.000 0.270 166 S C -1.119 173.384 174.600 -0.162 0.000 1.155 166 S CA -0.881 57.295 58.200 -0.040 0.000 0.827 166 S CB 1.454 64.667 63.200 0.021 0.000 1.130 166 S HN 0.256 nan 8.310 nan 0.000 0.467 167 F N 0.463 120.449 119.950 0.061 0.000 2.469 167 F HA 0.823 5.351 4.527 0.001 0.000 0.332 167 F C 0.979 176.794 175.800 0.026 0.000 1.103 167 F CA 0.097 58.136 58.000 0.064 0.000 0.979 167 F CB 2.301 41.320 39.000 0.033 0.000 1.137 167 F HN 1.092 nan 8.300 nan 0.000 0.463 168 G N 2.221 111.118 108.800 0.162 0.000 2.695 168 G HA2 0.728 4.688 3.960 0.001 0.000 0.290 168 G HA3 0.728 4.688 3.960 0.001 0.000 0.290 168 G C -1.728 173.280 174.900 0.180 0.000 1.410 168 G CA -0.876 44.281 45.100 0.095 0.000 0.844 168 G HN 0.768 nan 8.290 nan 0.000 0.478 169 I N -2.903 117.794 120.570 0.212 0.000 2.892 169 I HA 0.722 4.892 4.170 0.001 0.000 0.306 169 I C 0.379 176.684 176.117 0.312 0.000 1.078 169 I CA -1.073 60.385 61.300 0.262 0.000 1.032 169 I CB 2.301 40.400 38.000 0.165 0.000 1.229 169 I HN 0.574 nan 8.210 nan 0.000 0.435 170 K N 1.404 121.999 120.400 0.325 0.000 1.931 170 K HA -0.297 4.023 4.320 0.001 0.000 0.126 170 K C 0.093 176.842 176.600 0.250 0.000 1.372 170 K CA 1.634 58.069 56.287 0.247 0.000 0.483 170 K CB -1.187 31.403 32.500 0.151 0.000 0.562 170 K HN 0.988 nan 8.250 nan 0.000 0.923 171 E N 3.209 123.472 120.200 0.105 0.000 2.223 171 E HA 0.055 4.406 4.350 0.001 0.000 0.282 171 E C 0.548 177.117 176.600 -0.052 0.000 1.046 171 E CA 0.218 56.586 56.400 -0.054 0.000 0.857 171 E CB 0.155 29.794 29.700 -0.101 0.000 1.055 171 E HN 0.544 nan 8.360 nan 0.000 0.409 172 H N 3.153 122.148 119.070 -0.125 0.000 2.885 172 H HA 0.355 4.911 4.556 0.000 0.000 0.254 172 H C 0.677 175.913 175.328 -0.153 0.000 1.185 172 H CA -0.030 55.952 56.048 -0.111 0.000 1.029 172 H CB 0.533 30.243 29.762 -0.086 0.000 1.743 172 H HN 0.648 nan 8.280 nan 0.000 0.632 173 G N 2.390 110.951 108.800 -0.398 0.000 2.175 173 G HA2 -0.247 3.713 3.960 0.001 0.000 0.182 173 G HA3 -0.247 3.713 3.960 0.001 0.000 0.182 173 G C 0.080 174.850 174.900 -0.216 0.000 1.003 173 G CA 0.228 45.160 45.100 -0.280 0.000 0.666 173 G HN 0.537 nan 8.290 nan 0.000 0.506 174 D N -1.185 119.010 120.400 -0.342 0.000 2.539 174 D HA 0.314 4.954 4.640 0.001 0.000 0.232 174 D C 1.070 177.308 176.300 -0.103 0.000 1.256 174 D CA -0.517 53.480 54.000 -0.006 0.000 0.810 174 D CB -0.650 40.298 40.800 0.247 0.000 1.090 174 D HN 0.581 nan 8.370 nan 0.000 0.519 175 F N -0.436 119.368 119.950 -0.244 0.000 3.006 175 F HA -0.282 4.246 4.527 0.001 0.000 0.289 175 F C -0.641 174.889 175.800 -0.450 0.000 0.772 175 F CA 0.385 58.200 58.000 -0.309 0.000 1.162 175 F CB -2.108 36.720 39.000 -0.287 0.000 1.382 175 F HN 0.074 nan 8.300 nan 0.000 0.406 176 Y N 0.920 121.162 120.300 -0.096 0.000 2.902 176 Y HA 0.359 4.909 4.550 0.000 0.000 0.353 176 Y C -1.960 173.872 175.900 -0.113 0.000 1.116 176 Y CA -3.172 54.857 58.100 -0.119 0.000 1.222 176 Y CB -0.169 38.111 38.460 -0.300 0.000 1.302 176 Y HN -0.158 nan 8.280 nan 0.000 0.590 177 P HA 0.023 nan 4.420 nan 0.000 0.271 177 P C -0.273 177.093 177.300 0.110 0.000 1.218 177 P CA 0.099 63.215 63.100 0.027 0.000 0.780 177 P CB 1.055 32.788 31.700 0.056 0.000 0.901 178 F N 1.347 121.463 119.950 0.277 0.000 2.348 178 F HA 0.200 4.728 4.527 0.000 0.000 0.308 178 F C 1.555 177.414 175.800 0.098 0.000 1.175 178 F CA 0.089 58.176 58.000 0.144 0.000 1.080 178 F CB 0.100 39.137 39.000 0.061 0.000 1.341 178 F HN 0.323 nan 8.300 nan 0.000 0.518 179 D N -1.232 119.344 120.400 0.293 0.000 2.673 179 D HA 0.362 5.003 4.640 0.001 0.000 0.278 179 D C 0.547 176.901 176.300 0.090 0.000 1.393 179 D CA 0.242 54.335 54.000 0.155 0.000 0.805 179 D CB 0.006 40.880 40.800 0.124 0.000 1.110 179 D HN 0.778 nan 8.370 nan 0.000 0.476 180 G N 1.139 109.991 108.800 0.086 0.000 2.741 180 G HA2 -0.195 3.766 3.960 0.001 0.000 0.222 180 G HA3 -0.195 3.766 3.960 0.001 0.000 0.222 180 G C -2.678 172.212 174.900 -0.017 0.000 1.364 180 G CA -0.797 44.324 45.100 0.035 0.000 0.866 180 G HN 0.249 nan 8.290 nan 0.000 0.555 181 P HA 0.393 nan 4.420 nan 0.000 0.266 181 P C 0.621 177.884 177.300 -0.062 0.000 1.195 181 P CA 1.599 64.660 63.100 -0.064 0.000 0.768 181 P CB 1.100 32.772 31.700 -0.046 0.000 0.838 182 S N 1.521 117.165 115.700 -0.092 0.000 3.795 182 S HA 0.019 4.489 4.470 0.001 0.000 0.639 182 S C 0.882 175.414 174.600 -0.113 0.000 2.014 182 S CA 1.517 59.668 58.200 -0.081 0.000 2.183 182 S CB -1.634 61.555 63.200 -0.018 0.000 0.328 182 S HN 1.237 nan 8.310 nan 0.000 1.794 183 G N 0.653 109.402 108.800 -0.085 0.000 2.561 183 G HA2 -0.272 3.688 3.960 0.001 0.000 0.289 183 G HA3 -0.272 3.688 3.960 0.001 0.000 0.289 183 G C 0.102 174.943 174.900 -0.099 0.000 1.169 183 G CA 0.127 45.190 45.100 -0.062 0.000 0.980 183 G HN 1.668 nan 8.290 nan 0.000 0.550 184 L N 1.551 122.754 121.223 -0.033 0.000 2.559 184 L HA 0.241 4.581 4.340 0.001 0.000 0.274 184 L C 1.731 178.501 176.870 -0.168 0.000 1.205 184 L CA -0.083 54.754 54.840 -0.006 0.000 0.907 184 L CB 0.338 42.514 42.059 0.195 0.000 1.153 184 L HN 0.485 nan 8.230 nan 0.000 0.490 185 L N 3.341 124.428 121.223 -0.228 0.000 2.425 185 L HA 0.445 4.786 4.340 0.001 0.000 0.215 185 L C 0.690 177.390 176.870 -0.284 0.000 1.065 185 L CA 0.257 54.892 54.840 -0.342 0.000 0.842 185 L CB 0.173 41.983 42.059 -0.416 0.000 1.033 185 L HN 0.810 nan 8.230 nan 0.000 0.474 186 A N -0.731 121.955 122.820 -0.223 0.000 2.567 186 A HA 0.578 4.898 4.320 0.001 0.000 0.291 186 A C -1.552 175.976 177.584 -0.094 0.000 1.048 186 A CA -0.597 51.254 52.037 -0.310 0.000 0.661 186 A CB 0.861 19.563 19.000 -0.497 0.000 1.288 186 A HN 0.321 nan 8.150 nan 0.000 0.424 187 H N -1.013 118.014 119.070 -0.072 0.000 3.017 187 H HA 0.882 5.438 4.556 0.001 0.000 0.346 187 H C -0.731 174.401 175.328 -0.327 0.000 1.286 187 H CA -0.703 55.232 56.048 -0.189 0.000 1.120 187 H CB 1.709 31.322 29.762 -0.249 0.000 1.860 187 H HN 1.756 nan 8.280 nan 0.000 0.542 188 A N 1.491 124.211 122.820 -0.166 0.000 2.549 188 A HA 0.567 4.888 4.320 0.001 0.000 0.297 188 A C -1.861 175.548 177.584 -0.293 0.000 1.061 188 A CA -0.761 51.187 52.037 -0.149 0.000 0.690 188 A CB 1.476 20.492 19.000 0.027 0.000 1.287 188 A HN 0.405 nan 8.150 nan 0.000 0.402 189 F N 1.280 121.132 119.950 -0.163 0.000 2.385 189 F HA 0.529 5.056 4.527 0.000 0.000 0.336 189 F C -1.960 173.794 175.800 -0.077 0.000 1.100 189 F CA -1.894 56.016 58.000 -0.149 0.000 1.116 189 F CB 0.880 39.824 39.000 -0.092 0.000 1.166 189 F HN 0.272 nan 8.300 nan 0.000 0.511 190 P HA 0.133 nan 4.420 nan 0.000 0.273 190 P C -2.573 174.670 177.300 -0.095 0.000 1.250 190 P CA -1.034 62.051 63.100 -0.025 0.000 0.793 190 P CB -0.031 31.619 31.700 -0.083 0.000 1.011 191 P HA 0.259 nan 4.420 nan 0.000 0.265 191 P C 0.150 177.037 177.300 -0.687 0.000 1.187 191 P CA 0.992 63.538 63.100 -0.922 0.000 0.766 191 P CB 0.125 31.063 31.700 -1.270 0.000 0.820 192 G N 1.982 110.305 108.800 -0.794 0.000 2.337 192 G HA2 0.310 4.271 3.960 0.001 0.000 0.298 192 G HA3 0.310 4.271 3.960 0.001 0.000 0.298 192 G C -3.405 171.412 174.900 -0.138 0.000 1.335 192 G CA -0.849 44.046 45.100 -0.342 0.000 0.875 192 G HN 0.247 nan 8.290 nan 0.000 0.579 193 P HA 0.384 nan 4.420 nan 0.000 0.276 193 P C 0.497 177.799 177.300 0.004 0.000 1.252 193 P CA -0.131 62.983 63.100 0.022 0.000 0.802 193 P CB 0.707 32.407 31.700 -0.000 0.000 1.035 194 N N -0.897 117.810 118.700 0.012 0.000 1.347 194 N HA -0.272 4.468 4.740 0.001 0.000 0.148 194 N C 1.130 176.653 175.510 0.021 0.000 0.780 194 N CA 1.381 54.404 53.050 -0.044 0.000 1.015 194 N CB -1.757 36.632 38.487 -0.165 0.000 1.262 194 N HN 0.400 nan 8.380 nan 0.000 0.496 195 Y N 1.967 122.121 120.300 -0.242 0.000 2.403 195 Y HA 0.096 4.646 4.550 0.000 0.000 0.291 195 Y C 1.976 177.605 175.900 -0.451 0.000 1.143 195 Y CA 0.747 58.523 58.100 -0.540 0.000 1.257 195 Y CB -1.096 36.698 38.460 -1.110 0.000 0.984 195 Y HN 0.479 nan 8.280 nan 0.000 0.550 196 G N -0.225 108.554 108.800 -0.035 0.000 2.224 196 G HA2 0.275 4.236 3.960 0.001 0.000 0.239 196 G HA3 0.275 4.236 3.960 0.001 0.000 0.239 196 G C 1.241 176.269 174.900 0.214 0.000 1.240 196 G CA 0.598 45.732 45.100 0.057 0.000 0.896 196 G HN 0.687 nan 8.290 nan 0.000 0.496 197 G N 2.309 111.287 108.800 0.296 0.000 2.284 197 G HA2 -0.278 3.682 3.960 0.001 0.000 0.247 197 G HA3 -0.278 3.682 3.960 0.001 0.000 0.247 197 G C 0.337 175.425 174.900 0.313 0.000 1.012 197 G CA 0.468 45.853 45.100 0.474 0.000 0.618 197 G HN 0.835 nan 8.290 nan 0.000 0.521 198 D N 1.250 121.782 120.400 0.220 0.000 2.382 198 D HA 0.587 5.227 4.640 0.001 0.000 0.240 198 D C 0.530 176.880 176.300 0.083 0.000 1.146 198 D CA 1.161 55.232 54.000 0.117 0.000 0.897 198 D CB 1.279 42.057 40.800 -0.037 0.000 1.197 198 D HN 0.963 nan 8.370 nan 0.000 0.432 199 A N 2.044 124.887 122.820 0.038 0.000 2.343 199 A HA 0.532 4.852 4.320 0.001 0.000 0.308 199 A C -1.113 176.441 177.584 -0.049 0.000 1.092 199 A CA -0.632 51.370 52.037 -0.057 0.000 0.751 199 A CB 0.799 19.876 19.000 0.129 0.000 1.203 199 A HN 0.683 nan 8.150 nan 0.000 0.452 200 H N 0.687 119.600 119.070 -0.262 0.000 2.529 200 H HA 0.576 5.132 4.556 0.001 0.000 0.348 200 H C -1.567 173.427 175.328 -0.556 0.000 1.079 200 H CA -0.466 55.452 56.048 -0.216 0.000 1.198 200 H CB 1.933 31.691 29.762 -0.006 0.000 1.521 200 H HN 0.591 nan 8.280 nan 0.000 0.514 201 F N 0.937 120.756 119.950 -0.219 0.000 2.495 201 F HA 0.112 4.640 4.527 0.001 0.000 0.327 201 F C 0.230 175.852 175.800 -0.296 0.000 1.103 201 F CA -0.985 56.786 58.000 -0.382 0.000 0.949 201 F CB 1.459 39.967 39.000 -0.820 0.000 1.142 201 F HN 0.502 nan 8.300 nan 0.000 0.457 202 D N 2.256 122.384 120.400 -0.455 0.000 2.338 202 D HA 0.011 4.651 4.640 0.001 0.000 0.255 202 D C 0.341 176.734 176.300 0.154 0.000 1.237 202 D CA 0.235 53.819 54.000 -0.694 0.000 0.883 202 D CB 0.663 40.762 40.800 -1.168 0.000 1.087 202 D HN 0.444 nan 8.370 nan 0.000 0.485 203 D N 2.420 122.957 120.400 0.228 0.000 2.336 203 D HA -0.040 4.600 4.640 0.001 0.000 0.229 203 D C 0.322 176.707 176.300 0.142 0.000 1.061 203 D CA 0.115 54.308 54.000 0.323 0.000 0.875 203 D CB 0.353 41.314 40.800 0.268 0.000 0.904 203 D HN 0.421 nan 8.370 nan 0.000 0.525 204 D N 0.195 120.626 120.400 0.051 0.000 2.349 204 D HA -0.022 4.619 4.640 0.001 0.000 0.224 204 D C 0.458 176.697 176.300 -0.102 0.000 1.029 204 D CA 0.395 54.388 54.000 -0.011 0.000 0.879 204 D CB 0.509 41.309 40.800 -0.001 0.000 0.906 204 D HN 0.226 nan 8.370 nan 0.000 0.528 205 E N 0.238 120.319 120.200 -0.198 0.000 2.314 205 E HA 0.230 4.580 4.350 0.001 0.000 0.262 205 E C 0.008 176.310 176.600 -0.496 0.000 1.093 205 E CA -0.130 56.006 56.400 -0.440 0.000 0.908 205 E CB 0.820 29.958 29.700 -0.936 0.000 1.091 205 E HN -0.193 nan 8.360 nan 0.000 0.425 206 T N 1.782 116.071 114.554 -0.442 0.000 2.733 206 T HA 0.272 4.622 4.350 0.001 0.000 0.294 206 T C -0.510 173.941 174.700 -0.415 0.000 0.956 206 T CA -0.379 61.522 62.100 -0.331 0.000 0.987 206 T CB -0.009 68.734 68.868 -0.209 0.000 0.920 206 T HN 0.197 nan 8.240 nan 0.000 0.470 207 W N 2.582 123.874 121.300 -0.014 0.000 2.438 207 W HA 0.548 5.208 4.660 0.000 0.000 0.324 207 W C 0.740 177.230 176.519 -0.048 0.000 1.119 207 W CA -0.636 56.703 57.345 -0.010 0.000 1.221 207 W CB 1.349 30.798 29.460 -0.017 0.000 1.253 207 W HN 0.652 nan 8.180 nan 0.000 0.555 208 T N -2.377 112.309 114.554 0.220 0.000 2.816 208 T HA 0.290 4.641 4.350 0.001 0.000 0.299 208 T C 0.497 175.257 174.700 0.099 0.000 1.230 208 T CA -0.459 61.695 62.100 0.091 0.000 1.007 208 T CB 1.295 70.164 68.868 0.002 0.000 1.289 208 T HN 0.371 nan 8.240 nan 0.000 0.508 209 S N -0.241 115.491 115.700 0.052 0.000 2.593 209 S HA 0.253 4.724 4.470 0.001 0.000 0.217 209 S C 1.119 175.766 174.600 0.078 0.000 0.966 209 S CA 0.399 58.632 58.200 0.055 0.000 0.914 209 S CB -0.648 62.560 63.200 0.015 0.000 0.776 209 S HN 1.118 nan 8.310 nan 0.000 0.523 210 S N 1.792 117.518 115.700 0.043 0.000 3.831 210 S HA 0.503 4.973 4.470 0.001 0.000 0.222 210 S C 1.000 175.496 174.600 -0.174 0.000 1.036 210 S CA 0.239 58.441 58.200 0.004 0.000 1.519 210 S CB 0.422 63.595 63.200 -0.044 0.000 1.039 210 S HN 0.528 nan 8.310 nan 0.000 0.690 211 S N -0.931 114.537 115.700 -0.386 0.000 2.559 211 S HA 0.311 4.781 4.470 0.001 0.000 0.226 211 S C 0.336 174.685 174.600 -0.418 0.000 1.000 211 S CA -0.293 57.453 58.200 -0.757 0.000 0.948 211 S CB -0.522 62.107 63.200 -0.951 0.000 0.870 211 S HN 0.616 nan 8.310 nan 0.000 0.497 212 K N 1.974 122.214 120.400 -0.267 0.000 2.187 212 K HA 0.504 4.824 4.320 0.001 0.000 0.242 212 K C 0.718 177.169 176.600 -0.248 0.000 1.179 212 K CA 0.554 56.709 56.287 -0.221 0.000 1.097 212 K CB -0.682 31.728 32.500 -0.149 0.000 1.634 212 K HN 0.508 nan 8.250 nan 0.000 0.335 213 G N 1.926 110.505 108.800 -0.368 0.000 2.317 213 G HA2 -0.182 3.778 3.960 0.001 0.000 0.196 213 G HA3 -0.182 3.778 3.960 0.001 0.000 0.196 213 G C -1.697 172.756 174.900 -0.746 0.000 1.255 213 G CA -0.811 43.984 45.100 -0.507 0.000 1.243 213 G HN 0.272 nan 8.290 nan 0.000 0.535 214 Y N 1.730 121.792 120.300 -0.397 0.000 2.335 214 Y HA 0.542 5.092 4.550 0.001 0.000 0.338 214 Y C 0.760 176.677 175.900 0.028 0.000 0.977 214 Y CA -0.779 57.069 58.100 -0.420 0.000 1.114 214 Y CB 1.593 39.553 38.460 -0.833 0.000 1.182 214 Y HN 0.529 nan 8.280 nan 0.000 0.463 215 N N 3.917 122.842 118.700 0.375 0.000 2.427 215 N HA -0.057 4.684 4.740 0.001 0.000 0.269 215 N C 0.897 176.670 175.510 0.439 0.000 1.235 215 N CA 0.014 53.318 53.050 0.424 0.000 0.934 215 N CB 0.702 39.526 38.487 0.562 0.000 1.121 215 N HN 0.801 nan 8.380 nan 0.000 0.480 216 L N 6.937 128.372 121.223 0.354 0.000 2.012 216 L HA -0.145 4.195 4.340 0.001 0.000 0.210 216 L C 1.945 178.788 176.870 -0.045 0.000 1.073 216 L CA 1.765 56.656 54.840 0.084 0.000 0.748 216 L CB -1.088 40.849 42.059 -0.203 0.000 0.891 216 L HN 0.660 nan 8.230 nan 0.000 0.431 217 F N -0.135 119.743 119.950 -0.120 0.000 2.063 217 F HA -0.297 4.231 4.527 0.001 0.000 0.298 217 F C 2.074 177.785 175.800 -0.147 0.000 1.109 217 F CA 2.227 60.132 58.000 -0.159 0.000 1.212 217 F CB -0.757 38.164 39.000 -0.131 0.000 0.973 217 F HN 0.101 nan 8.300 nan 0.000 0.480 218 L N -0.509 120.406 121.223 -0.513 0.000 2.056 218 L HA -0.203 4.137 4.340 0.001 0.000 0.207 218 L C 2.399 179.095 176.870 -0.290 0.000 1.078 218 L CA 1.097 55.539 54.840 -0.663 0.000 0.749 218 L CB -0.711 41.224 42.059 -0.206 0.000 0.901 218 L HN 0.084 nan 8.230 nan 0.000 0.433 219 V N -0.166 119.762 119.914 0.022 0.000 2.358 219 V HA -0.255 3.866 4.120 0.001 0.000 0.246 219 V C 2.724 178.831 176.094 0.022 0.000 1.047 219 V CA 1.685 64.065 62.300 0.134 0.000 1.035 219 V CB -0.913 31.132 31.823 0.370 0.000 0.658 219 V HN 0.471 nan 8.190 nan 0.000 0.452 220 A N 0.132 122.887 122.820 -0.109 0.000 1.940 220 A HA -0.136 4.185 4.320 0.001 0.000 0.219 220 A C 2.430 179.548 177.584 -0.776 0.000 1.176 220 A CA 2.150 53.911 52.037 -0.459 0.000 0.631 220 A CB -0.749 17.949 19.000 -0.503 0.000 0.814 220 A HN 0.566 nan 8.150 nan 0.000 0.446 221 A N -0.852 121.645 122.820 -0.537 0.000 1.877 221 A HA -0.183 4.137 4.320 0.001 0.000 0.216 221 A C 1.999 179.608 177.584 0.041 0.000 1.186 221 A CA 2.056 53.896 52.037 -0.328 0.000 0.620 221 A CB -1.017 17.547 19.000 -0.726 0.000 0.822 221 A HN 0.802 nan 8.150 nan 0.000 0.443 222 H N -0.320 118.672 119.070 -0.130 0.000 2.289 222 H HA -0.156 4.400 4.556 0.001 0.000 0.296 222 H C 2.030 177.278 175.328 -0.134 0.000 1.091 222 H CA 2.097 58.121 56.048 -0.040 0.000 1.274 222 H CB 0.080 29.823 29.762 -0.031 0.000 1.364 222 H HN 0.392 nan 8.280 nan 0.000 0.490 223 E N 0.349 120.545 120.200 -0.006 0.000 2.077 223 E HA -0.179 4.171 4.350 0.001 0.000 0.193 223 E C 2.345 178.950 176.600 0.009 0.000 0.989 223 E CA 1.169 57.544 56.400 -0.041 0.000 0.800 223 E CB -0.589 28.984 29.700 -0.211 0.000 0.746 223 E HN 0.635 nan 8.360 nan 0.000 0.452 224 F N 0.601 120.508 119.950 -0.072 0.000 2.333 224 F HA -0.084 4.443 4.527 0.000 0.000 0.300 224 F C 2.401 177.976 175.800 -0.376 0.000 1.083 224 F CA 0.236 58.140 58.000 -0.160 0.000 1.395 224 F CB -0.275 38.583 39.000 -0.237 0.000 1.056 224 F HN 0.132 nan 8.300 nan 0.000 0.529 225 G N -0.127 108.501 108.800 -0.287 0.000 2.418 225 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 225 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 225 G C 1.323 175.981 174.900 -0.403 0.000 1.158 225 G CA 0.779 45.438 45.100 -0.735 0.000 0.771 225 G HN 0.318 nan 8.290 nan 0.000 0.545 226 H N 0.878 119.823 119.070 -0.208 0.000 2.353 226 H HA 0.006 4.562 4.556 0.000 0.000 0.300 226 H C 2.998 178.294 175.328 -0.054 0.000 1.090 226 H CA 1.346 57.299 56.048 -0.158 0.000 1.327 226 H CB -0.520 29.143 29.762 -0.165 0.000 1.383 226 H HN 0.276 nan 8.280 nan 0.000 0.508 227 S N 0.456 116.256 115.700 0.166 0.000 2.419 227 S HA -0.058 4.412 4.470 0.001 0.000 0.235 227 S C 2.123 176.941 174.600 0.363 0.000 1.019 227 S CA 0.688 59.048 58.200 0.266 0.000 0.982 227 S CB -0.087 63.303 63.200 0.316 0.000 0.789 227 S HN 0.289 nan 8.310 nan 0.000 0.490 228 L N -0.234 121.107 121.223 0.198 0.000 2.607 228 L HA 0.323 4.664 4.340 0.001 0.000 0.228 228 L C 1.600 178.621 176.870 0.252 0.000 1.123 228 L CA 0.394 55.424 54.840 0.316 0.000 0.890 228 L CB 0.122 42.220 42.059 0.065 0.000 1.103 228 L HN 0.469 nan 8.230 nan 0.000 0.468 229 G N 0.007 108.852 108.800 0.075 0.000 2.205 229 G HA2 -0.170 3.790 3.960 0.001 0.000 0.180 229 G HA3 -0.170 3.790 3.960 0.001 0.000 0.180 229 G C 0.063 174.951 174.900 -0.020 0.000 1.004 229 G CA -0.641 44.465 45.100 0.009 0.000 0.670 229 G HN 0.088 nan 8.290 nan 0.000 0.496 230 L N 1.208 122.402 121.223 -0.049 0.000 2.371 230 L HA 0.516 4.856 4.340 0.001 0.000 0.272 230 L C 0.261 177.138 176.870 0.011 0.000 1.124 230 L CA -0.677 54.131 54.840 -0.053 0.000 0.816 230 L CB 0.732 42.710 42.059 -0.134 0.000 1.129 230 L HN 0.008 nan 8.230 nan 0.000 0.448 231 D N -0.550 119.856 120.400 0.011 0.000 2.478 231 D HA 0.262 4.902 4.640 0.001 0.000 0.263 231 D C -0.227 176.107 176.300 0.057 0.000 1.153 231 D CA -0.397 53.608 54.000 0.009 0.000 1.038 231 D CB 0.530 41.330 40.800 0.001 0.000 1.120 231 D HN 0.363 nan 8.370 nan 0.000 0.564 232 H N -0.773 118.390 119.070 0.156 0.000 2.790 232 H HA 0.244 4.801 4.556 0.000 0.000 0.358 232 H C 0.250 175.649 175.328 0.118 0.000 1.103 232 H CA 0.090 56.221 56.048 0.139 0.000 1.426 232 H CB 0.784 30.612 29.762 0.111 0.000 1.424 232 H HN 0.001 nan 8.280 nan 0.000 0.599 233 S N 0.783 116.672 115.700 0.314 0.000 2.654 233 S HA 0.131 4.601 4.470 0.001 0.000 0.283 233 S C 0.911 175.710 174.600 0.332 0.000 1.180 233 S CA -0.885 57.477 58.200 0.270 0.000 1.021 233 S CB 0.841 64.200 63.200 0.266 0.000 1.018 233 S HN 0.560 nan 8.310 nan 0.000 0.532 234 K N 1.275 121.835 120.400 0.268 0.000 2.379 234 K HA 0.150 4.470 4.320 0.001 0.000 0.194 234 K C -0.091 176.675 176.600 0.276 0.000 1.031 234 K CA 0.148 56.614 56.287 0.297 0.000 1.037 234 K CB -0.260 32.344 32.500 0.173 0.000 0.824 234 K HN 0.613 nan 8.250 nan 0.000 0.516 235 D N 2.495 123.000 120.400 0.174 0.000 2.336 235 D HA 0.039 4.679 4.640 0.001 0.000 0.249 235 D C -1.640 174.487 176.300 -0.287 0.000 1.213 235 D CA -2.095 51.896 54.000 -0.015 0.000 0.870 235 D CB 1.490 42.301 40.800 0.019 0.000 1.076 235 D HN -0.092 nan 8.370 nan 0.000 0.483 236 P HA -0.060 nan 4.420 nan 0.000 0.223 236 P C 1.083 177.982 177.300 -0.668 0.000 1.144 236 P CA 0.690 62.984 63.100 -1.343 0.000 0.783 236 P CB 0.228 31.458 31.700 -0.783 0.000 0.771 237 G N -0.741 107.872 108.800 -0.312 0.000 2.939 237 G HA2 0.269 4.229 3.960 0.001 0.000 0.210 237 G HA3 0.269 4.229 3.960 0.001 0.000 0.210 237 G C 0.647 175.522 174.900 -0.042 0.000 1.160 237 G CA 0.267 45.279 45.100 -0.147 0.000 0.770 237 G HN 0.450 nan 8.290 nan 0.000 0.543 238 A N 0.177 123.000 122.820 0.005 0.000 2.407 238 A HA 0.492 4.812 4.320 0.001 0.000 0.248 238 A C 1.373 179.081 177.584 0.208 0.000 1.082 238 A CA -0.487 51.621 52.037 0.119 0.000 0.785 238 A CB 0.664 19.766 19.000 0.170 0.000 1.020 238 A HN 0.352 nan 8.150 nan 0.000 0.489 239 L N 2.017 123.376 121.223 0.227 0.000 2.127 239 L HA -0.107 4.233 4.340 0.001 0.000 0.211 239 L C 1.713 178.799 176.870 0.359 0.000 1.089 239 L CA 1.913 56.926 54.840 0.288 0.000 0.757 239 L CB -0.383 41.850 42.059 0.289 0.000 0.899 239 L HN 0.672 nan 8.230 nan 0.000 0.434 240 M N -0.959 118.814 119.600 0.288 0.000 2.628 240 M HA 0.052 4.532 4.480 0.001 0.000 0.232 240 M C 0.284 176.838 176.300 0.423 0.000 1.128 240 M CA -0.244 55.176 55.300 0.200 0.000 1.040 240 M CB -1.362 31.295 32.600 0.094 0.000 1.608 240 M HN 0.118 nan 8.290 nan 0.000 0.507 241 F N 3.037 123.135 119.950 0.246 0.000 2.553 241 F HA 0.128 4.655 4.527 0.000 0.000 0.356 241 F C -1.454 174.429 175.800 0.139 0.000 1.142 241 F CA -1.577 56.517 58.000 0.157 0.000 1.322 241 F CB 0.608 39.661 39.000 0.090 0.000 1.126 241 F HN -0.006 nan 8.300 nan 0.000 0.599 242 P HA 0.076 nan 4.420 nan 0.000 0.241 242 P C -0.269 176.783 177.300 -0.414 0.000 1.191 242 P CA 1.038 63.725 63.100 -0.688 0.000 0.771 242 P CB 0.070 31.170 31.700 -1.001 0.000 0.929 243 I N -0.534 119.839 120.570 -0.328 0.000 2.359 243 I HA 0.199 4.369 4.170 0.001 0.000 0.294 243 I C 0.093 176.286 176.117 0.126 0.000 0.987 243 I CA -1.343 59.933 61.300 -0.040 0.000 1.225 243 I CB 0.834 38.876 38.000 0.070 0.000 1.366 243 I HN -0.139 nan 8.210 nan 0.000 0.466 244 Y N 6.753 127.062 120.300 0.016 0.000 2.359 244 Y HA 0.341 4.891 4.550 0.001 0.000 0.330 244 Y C 0.376 176.360 175.900 0.139 0.000 1.143 244 Y CA -0.017 58.129 58.100 0.076 0.000 1.318 244 Y CB 0.775 39.300 38.460 0.108 0.000 1.234 244 Y HN 0.656 nan 8.280 nan 0.000 0.522 245 T N 3.553 117.814 114.554 -0.487 0.000 2.900 245 T HA 0.361 4.711 4.350 0.001 0.000 0.303 245 T C -1.460 172.879 174.700 -0.603 0.000 1.142 245 T CA -0.773 61.107 62.100 -0.366 0.000 1.007 245 T CB 1.222 70.035 68.868 -0.091 0.000 1.156 245 T HN 0.708 nan 8.240 nan 0.000 0.490 251 H N -0.004 119.073 119.070 0.012 0.000 2.495 251 H HA 0.560 5.116 4.556 0.000 0.000 0.348 251 H C -1.505 173.883 175.328 0.101 0.000 1.113 251 H CA -0.360 55.703 56.048 0.025 0.000 1.195 251 H CB 1.738 31.498 29.762 -0.003 0.000 1.521 251 H HN 0.260 nan 8.280 nan 0.000 0.509 252 F N 2.978 122.976 119.950 0.080 0.000 2.482 252 F HA 0.448 4.975 4.527 0.000 0.000 0.331 252 F C -0.924 174.909 175.800 0.055 0.000 1.115 252 F CA -0.803 57.251 58.000 0.090 0.000 0.955 252 F CB 1.176 40.320 39.000 0.240 0.000 1.136 252 F HN 0.357 nan 8.300 nan 0.000 0.452 253 M N 7.629 126.734 119.600 -0.825 0.000 2.125 253 M HA 0.286 4.766 4.480 0.001 0.000 0.321 253 M C -1.210 174.518 176.300 -0.953 0.000 0.983 253 M CA -1.155 53.757 55.300 -0.646 0.000 0.934 253 M CB 1.698 34.095 32.600 -0.338 0.000 1.542 253 M HN 0.509 nan 8.290 nan 0.000 0.424 254 L N 6.803 127.665 121.223 -0.602 0.000 2.534 254 L HA 0.229 4.569 4.340 0.001 0.000 0.271 254 L C -2.199 174.520 176.870 -0.251 0.000 1.178 254 L CA -0.767 53.845 54.840 -0.380 0.000 0.907 254 L CB -0.105 41.840 42.059 -0.191 0.000 1.164 254 L HN 0.370 nan 8.230 nan 0.000 0.482 255 P HA 0.027 nan 4.420 nan 0.000 0.270 255 P C 0.026 177.307 177.300 -0.031 0.000 1.223 255 P CA -0.056 62.986 63.100 -0.097 0.000 0.785 255 P CB 0.564 32.238 31.700 -0.043 0.000 0.923 256 D N 0.504 120.891 120.400 -0.021 0.000 2.178 256 D HA -0.206 4.434 4.640 0.001 0.000 0.201 256 D C 1.378 177.704 176.300 0.044 0.000 0.980 256 D CA 1.434 55.439 54.000 0.009 0.000 0.842 256 D CB -0.316 40.485 40.800 0.003 0.000 0.948 256 D HN 0.411 nan 8.370 nan 0.000 0.472 257 D N -0.273 120.155 120.400 0.048 0.000 2.123 257 D HA -0.164 4.476 4.640 0.001 0.000 0.196 257 D C 1.435 177.808 176.300 0.122 0.000 0.992 257 D CA 1.399 55.445 54.000 0.077 0.000 0.833 257 D CB -0.045 40.799 40.800 0.074 0.000 0.954 257 D HN 0.243 nan 8.370 nan 0.000 0.455 258 D N -0.329 120.158 120.400 0.144 0.000 2.149 258 D HA -0.103 4.538 4.640 0.001 0.000 0.201 258 D C 2.321 178.787 176.300 0.277 0.000 0.972 258 D CA 0.581 54.729 54.000 0.248 0.000 0.835 258 D CB -0.026 40.931 40.800 0.261 0.000 0.966 258 D HN 0.199 nan 8.370 nan 0.000 0.476 259 V N 1.618 121.634 119.914 0.170 0.000 2.287 259 V HA -0.279 3.842 4.120 0.001 0.000 0.248 259 V C 2.565 178.762 176.094 0.172 0.000 1.053 259 V CA 1.688 64.089 62.300 0.167 0.000 1.027 259 V CB -0.606 31.270 31.823 0.089 0.000 0.646 259 V HN 0.169 nan 8.190 nan 0.000 0.447 260 Q N -0.019 119.859 119.800 0.129 0.000 2.084 260 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 260 Q C 2.412 178.486 176.000 0.123 0.000 0.978 260 Q CA 1.706 57.575 55.803 0.110 0.000 0.844 260 Q CB -0.603 28.184 28.738 0.080 0.000 0.898 260 Q HN 0.729 nan 8.270 nan 0.000 0.426 261 G N 1.101 109.987 108.800 0.144 0.000 2.459 261 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 261 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 261 G C 1.388 176.378 174.900 0.150 0.000 1.183 261 G CA 0.769 45.949 45.100 0.132 0.000 0.776 261 G HN 0.280 nan 8.290 nan 0.000 0.552 262 I N 0.405 121.120 120.570 0.243 0.000 2.353 262 I HA -0.059 4.111 4.170 0.001 0.000 0.248 262 I C 2.825 179.121 176.117 0.298 0.000 1.119 262 I CA 1.161 62.642 61.300 0.302 0.000 1.417 262 I CB -0.089 38.191 38.000 0.467 0.000 1.078 262 I HN 0.226 nan 8.210 nan 0.000 0.421 263 Q N -0.506 119.436 119.800 0.237 0.000 2.297 263 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 263 Q C 2.250 178.320 176.000 0.116 0.000 0.962 263 Q CA 1.449 57.365 55.803 0.189 0.000 0.879 263 Q CB -0.232 28.598 28.738 0.153 0.000 0.947 263 Q HN 0.660 nan 8.270 nan 0.000 0.462 264 S N 0.029 115.780 115.700 0.085 0.000 2.447 264 S HA -0.049 4.422 4.470 0.001 0.000 0.233 264 S C 1.777 176.358 174.600 -0.032 0.000 1.006 264 S CA 0.551 58.769 58.200 0.031 0.000 0.957 264 S CB -0.090 63.127 63.200 0.029 0.000 0.773 264 S HN 0.285 nan 8.310 nan 0.000 0.507 265 L N -1.549 119.630 121.223 -0.074 0.000 2.200 265 L HA 0.232 4.572 4.340 0.001 0.000 0.200 265 L C 1.704 178.313 176.870 -0.435 0.000 1.072 265 L CA 0.937 55.577 54.840 -0.334 0.000 0.787 265 L CB -0.152 41.587 42.059 -0.533 0.000 0.957 265 L HN 0.309 nan 8.230 nan 0.000 0.459 266 Y N -0.663 119.683 120.300 0.076 0.000 2.453 266 Y HA 0.439 4.989 4.550 0.001 0.000 0.247 266 Y C 1.187 177.130 175.900 0.073 0.000 1.124 266 Y CA 0.112 58.259 58.100 0.079 0.000 1.243 266 Y CB 0.421 38.941 38.460 0.100 0.000 1.213 266 Y HN 0.149 nan 8.280 nan 0.000 0.523 267 G N 1.575 110.487 108.800 0.188 0.000 2.829 267 G HA2 -0.185 3.776 3.960 0.001 0.000 0.628 267 G HA3 -0.185 3.776 3.960 0.001 0.000 0.628 267 G C -2.893 172.101 174.900 0.157 0.000 1.412 267 G CA -0.953 44.231 45.100 0.139 0.000 0.864 267 G HN 0.001 nan 8.290 nan 0.000 0.544 268 P HA 0.468 nan 4.420 nan 0.000 0.276 268 P C 1.052 178.413 177.300 0.101 0.000 1.261 268 P CA 0.573 63.739 63.100 0.110 0.000 0.800 268 P CB 0.416 32.165 31.700 0.082 0.000 1.066 269 G N 0.000 108.856 108.800 0.093 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 269 G CA 0.000 45.146 45.100 0.077 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925