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 3bbn_1_E DATA FIRST_RESID 151 DATA SEQUENCE GFEENVVQVR RVTKVVKGGK HMRFRAIVVV GDKKGQVGVG VGKAKEVVSA DATA SEQUENCE VQKAAVDARR NIITVPMTKY LTFPHRNEAD YGAARVMLRP AAPGTGVIAG DATA SEQUENCE GAVRTVLEMA GVENALGKQL GSNNALNNAR ATIVAVQTMR QFSDVARDRG DATA SEQUENCE IPMEELWK 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 151 G C 0.000 174.596 174.900 -0.507 0.000 0.946 151 G CA 0.000 44.862 45.100 -0.396 0.000 0.502 152 F N 0.409 120.356 119.950 -0.004 0.000 2.492 152 F HA 0.614 5.141 4.527 -0.000 0.000 0.327 152 F C 0.554 176.351 175.800 -0.006 0.000 1.079 152 F CA -1.150 56.847 58.000 -0.005 0.000 0.967 152 F CB 1.956 40.953 39.000 -0.004 0.000 1.169 152 F HN 0.190 nan 8.300 nan 0.000 0.472 153 E N 1.724 122.039 120.200 0.191 0.000 2.283 153 E HA 0.250 4.600 4.350 -0.000 0.000 0.278 153 E C -1.184 175.470 176.600 0.090 0.000 1.027 153 E CA -0.323 56.137 56.400 0.100 0.000 0.843 153 E CB 0.768 30.507 29.700 0.065 0.000 1.062 153 E HN 0.656 nan 8.360 nan 0.000 0.401 154 E N 3.302 123.537 120.200 0.059 0.000 2.199 154 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 154 E C -1.256 175.357 176.600 0.021 0.000 0.882 154 E CA -0.948 55.474 56.400 0.038 0.000 0.759 154 E CB 1.362 31.084 29.700 0.037 0.000 1.148 154 E HN 0.492 nan 8.360 nan 0.000 0.412 155 N N -0.200 118.508 118.700 0.012 0.000 2.277 155 N HA 0.377 5.117 4.740 -0.000 0.000 0.286 155 N C -0.872 174.639 175.510 0.001 0.000 1.140 155 N CA -0.925 52.128 53.050 0.006 0.000 0.799 155 N CB 1.212 39.704 38.487 0.007 0.000 1.596 155 N HN 0.190 nan 8.380 nan 0.000 0.473 156 V N -0.967 118.946 119.914 -0.000 0.000 2.644 156 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 156 V C 0.483 176.577 176.094 -0.000 0.000 1.053 156 V CA -0.540 61.759 62.300 -0.002 0.000 0.987 156 V CB 1.041 32.861 31.823 -0.005 0.000 1.006 156 V HN 0.524 nan 8.190 nan 0.000 0.472 157 V N 1.651 121.565 119.914 0.001 0.000 2.635 157 V HA 0.250 4.370 4.120 -0.000 0.000 0.233 157 V C 0.646 176.743 176.094 0.006 0.000 1.097 157 V CA 0.933 63.234 62.300 0.003 0.000 1.134 157 V CB -0.174 31.650 31.823 0.001 0.000 0.841 157 V HN 1.030 nan 8.190 nan 0.000 0.496 158 Q N -0.141 119.664 119.800 0.009 0.000 2.309 158 Q HA 0.470 4.810 4.340 -0.000 0.000 0.273 158 Q C -2.118 173.896 176.000 0.023 0.000 1.040 158 Q CA -0.300 55.512 55.803 0.015 0.000 0.834 158 Q CB 2.865 31.613 28.738 0.017 0.000 1.345 158 Q HN 0.231 nan 8.270 nan 0.000 0.414 159 V N 3.895 123.826 119.914 0.029 0.000 2.288 159 V HA 0.381 4.501 4.120 -0.000 0.000 0.266 159 V C -0.046 176.098 176.094 0.083 0.000 1.048 159 V CA -0.569 61.760 62.300 0.048 0.000 0.842 159 V CB 0.722 32.555 31.823 0.017 0.000 1.064 159 V HN 0.597 nan 8.190 nan 0.000 0.472 160 R N 3.889 124.444 120.500 0.091 0.000 2.390 160 R HA 0.382 4.722 4.340 -0.000 0.000 0.291 160 R C 0.102 176.477 176.300 0.124 0.000 1.070 160 R CA -0.112 56.038 56.100 0.085 0.000 1.014 160 R CB 0.535 30.865 30.300 0.049 0.000 1.007 160 R HN 0.567 nan 8.270 nan 0.000 0.466 161 R N 3.737 124.289 120.500 0.086 0.000 2.230 161 R HA 0.246 4.586 4.340 -0.000 0.000 0.337 161 R C -0.894 175.370 176.300 -0.060 0.000 1.063 161 R CA -0.547 55.573 56.100 0.033 0.000 0.935 161 R CB 0.751 31.087 30.300 0.060 0.000 1.121 161 R HN 0.474 nan 8.270 nan 0.000 0.486 162 V N 0.122 119.958 119.914 -0.129 0.000 2.357 162 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 162 V C -0.160 175.809 176.094 -0.209 0.000 1.018 162 V CA -0.603 61.617 62.300 -0.132 0.000 0.841 162 V CB 1.601 33.370 31.823 -0.091 0.000 0.991 162 V HN 0.568 nan 8.190 nan 0.000 0.437 163 T N 4.565 119.010 114.554 -0.181 0.000 2.893 163 T HA 0.642 4.992 4.350 -0.000 0.000 0.293 163 T C -0.778 173.807 174.700 -0.192 0.000 1.027 163 T CA -0.714 61.255 62.100 -0.220 0.000 0.988 163 T CB 1.634 70.385 68.868 -0.195 0.000 1.043 163 T HN 1.094 nan 8.240 nan 0.000 0.461 164 K N 2.470 122.709 120.400 -0.269 0.000 2.345 164 K HA 0.726 5.046 4.320 -0.000 0.000 0.255 164 K C -0.569 175.917 176.600 -0.191 0.000 0.934 164 K CA -1.052 55.109 56.287 -0.211 0.000 0.801 164 K CB 1.843 34.223 32.500 -0.200 0.000 1.137 164 K HN 0.406 nan 8.250 nan 0.000 0.424 165 V N 0.602 120.467 119.914 -0.083 0.000 2.383 165 V HA 0.572 4.692 4.120 -0.000 0.000 0.275 165 V C 0.194 176.300 176.094 0.019 0.000 1.036 165 V CA -0.654 61.634 62.300 -0.021 0.000 0.889 165 V CB 0.592 32.406 31.823 -0.015 0.000 0.985 165 V HN 0.675 nan 8.190 nan 0.000 0.459 166 V N 2.104 122.061 119.914 0.071 0.000 3.103 166 V HA 0.661 4.781 4.120 -0.000 0.000 0.318 166 V C 1.007 177.128 176.094 0.046 0.000 1.114 166 V CA -0.895 61.447 62.300 0.070 0.000 1.020 166 V CB 1.873 33.767 31.823 0.118 0.000 1.085 166 V HN 0.664 nan 8.190 nan 0.000 0.446 167 K N 0.964 121.381 120.400 0.028 0.000 2.555 167 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 167 K C 1.536 178.143 176.600 0.011 0.000 1.032 167 K CA 1.092 57.388 56.287 0.016 0.000 1.004 167 K CB -0.246 32.260 32.500 0.009 0.000 0.804 167 K HN 1.019 nan 8.250 nan 0.000 0.496 168 G N -0.170 108.637 108.800 0.012 0.000 3.088 168 G HA2 0.312 4.272 3.960 -0.000 0.000 0.217 168 G HA3 0.312 4.272 3.960 -0.000 0.000 0.217 168 G C 0.448 175.348 174.900 0.000 0.000 1.159 168 G CA 0.419 45.514 45.100 -0.007 0.000 0.760 168 G HN 0.442 nan 8.290 nan 0.000 0.550 169 G N -0.411 108.408 108.800 0.032 0.000 2.316 169 G HA2 0.082 4.042 3.960 -0.000 0.000 0.349 169 G HA3 0.082 4.042 3.960 -0.000 0.000 0.349 169 G C -1.162 173.799 174.900 0.102 0.000 1.274 169 G CA -0.602 44.527 45.100 0.048 0.000 1.018 169 G HN 0.379 nan 8.290 nan 0.000 0.486 170 K N 0.942 121.397 120.400 0.092 0.000 2.425 170 K HA 0.617 4.937 4.320 -0.000 0.000 0.259 170 K C -0.323 176.349 176.600 0.119 0.000 0.978 170 K CA -0.668 55.667 56.287 0.081 0.000 0.883 170 K CB 0.396 32.909 32.500 0.021 0.000 1.110 170 K HN 0.899 nan 8.250 nan 0.000 0.436 171 H N 2.208 121.248 119.070 -0.050 0.000 2.747 171 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 171 H C -0.693 174.566 175.328 -0.115 0.000 1.161 171 H CA -1.269 54.740 56.048 -0.065 0.000 1.167 171 H CB 1.630 31.366 29.762 -0.044 0.000 1.732 171 H HN 0.376 nan 8.280 nan 0.000 0.544 172 M N 1.124 120.623 119.600 -0.168 0.000 2.457 172 M HA 0.577 5.057 4.480 -0.000 0.000 0.300 172 M C -1.329 174.763 176.300 -0.347 0.000 1.141 172 M CA -0.946 54.135 55.300 -0.366 0.000 0.901 172 M CB 3.312 35.571 32.600 -0.569 0.000 1.687 172 M HN 0.571 nan 8.290 nan 0.000 0.449 173 R N 2.632 122.943 120.500 -0.316 0.000 2.312 173 R HA 0.466 4.806 4.340 -0.000 0.000 0.310 173 R C -1.529 174.683 176.300 -0.147 0.000 1.064 173 R CA -0.416 55.593 56.100 -0.151 0.000 0.983 173 R CB 0.751 31.017 30.300 -0.057 0.000 1.139 173 R HN 0.600 nan 8.270 nan 0.000 0.536 174 F N 1.888 121.838 119.950 0.000 0.000 2.602 174 F HA 0.078 4.605 4.527 -0.000 0.000 0.367 174 F C 1.283 177.082 175.800 -0.002 0.000 1.126 174 F CA 0.462 58.461 58.000 -0.002 0.000 1.321 174 F CB 0.377 39.378 39.000 0.002 0.000 1.094 174 F HN 0.195 nan 8.300 nan 0.000 0.594 175 R N 1.625 122.244 120.500 0.198 0.000 2.670 175 R HA 0.839 5.179 4.340 -0.000 0.000 0.289 175 R C -1.583 174.773 176.300 0.093 0.000 0.965 175 R CA -0.806 55.358 56.100 0.107 0.000 0.899 175 R CB 1.668 32.004 30.300 0.058 0.000 1.173 175 R HN 0.792 nan 8.270 nan 0.000 0.456 176 A N 4.727 127.583 122.820 0.059 0.000 2.486 176 A HA 0.580 4.899 4.320 -0.000 0.000 0.300 176 A C -1.108 176.488 177.584 0.020 0.000 1.048 176 A CA -0.786 51.273 52.037 0.036 0.000 0.696 176 A CB 1.230 20.245 19.000 0.025 0.000 1.278 176 A HN 0.674 nan 8.150 nan 0.000 0.405 177 I N 2.046 122.623 120.570 0.012 0.000 2.355 177 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 177 I C -0.757 175.358 176.117 -0.003 0.000 0.999 177 I CA -0.777 60.524 61.300 0.002 0.000 1.163 177 I CB 1.610 39.610 38.000 0.000 0.000 1.316 177 I HN 0.271 nan 8.210 nan 0.000 0.454 178 V N 6.950 126.859 119.914 -0.009 0.000 2.495 178 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 178 V C -0.030 176.051 176.094 -0.022 0.000 1.031 178 V CA -0.731 61.561 62.300 -0.012 0.000 0.871 178 V CB 2.212 34.029 31.823 -0.010 0.000 0.988 178 V HN 0.415 nan 8.190 nan 0.000 0.432 179 V N 4.951 124.854 119.914 -0.019 0.000 2.555 179 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 179 V C -0.010 176.068 176.094 -0.026 0.000 1.038 179 V CA -0.647 61.636 62.300 -0.027 0.000 0.887 179 V CB 1.849 33.661 31.823 -0.019 0.000 0.991 179 V HN 0.769 nan 8.190 nan 0.000 0.434 180 V N 0.972 120.854 119.914 -0.053 0.000 3.093 180 V HA 1.142 5.261 4.120 -0.000 0.000 0.320 180 V C 0.254 176.330 176.094 -0.029 0.000 1.093 180 V CA -0.237 62.028 62.300 -0.059 0.000 1.016 180 V CB 1.473 33.183 31.823 -0.189 0.000 1.096 180 V HN 1.357 nan 8.190 nan 0.000 0.452 181 G N 0.841 109.675 108.800 0.057 0.000 2.404 181 G HA2 0.479 4.439 3.960 -0.000 0.000 0.298 181 G HA3 0.479 4.439 3.960 -0.000 0.000 0.298 181 G C -0.985 174.059 174.900 0.240 0.000 1.577 181 G CA 0.178 45.348 45.100 0.116 0.000 0.847 181 G HN 1.073 nan 8.290 nan 0.000 0.598 182 D N -0.629 119.903 120.400 0.219 0.000 2.513 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.222 182 D C 0.867 177.206 176.300 0.066 0.000 1.210 182 D CA -0.290 53.803 54.000 0.155 0.000 0.825 182 D CB 0.190 41.092 40.800 0.170 0.000 1.037 182 D HN 0.681 nan 8.370 nan 0.000 0.506 183 K N -0.206 120.225 120.400 0.052 0.000 3.349 183 K HA -0.181 4.139 4.320 -0.000 0.000 0.310 183 K C 0.956 177.560 176.600 0.007 0.000 1.267 183 K CA 0.974 57.271 56.287 0.017 0.000 0.920 183 K CB -0.760 31.743 32.500 0.006 0.000 1.240 183 K HN 0.078 nan 8.250 nan 0.000 0.453 184 K N -0.232 120.181 120.400 0.023 0.000 2.361 184 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 184 K C 0.889 177.498 176.600 0.014 0.000 1.032 184 K CA 1.151 57.448 56.287 0.017 0.000 1.048 184 K CB 1.352 33.868 32.500 0.027 0.000 0.842 184 K HN 0.429 nan 8.250 nan 0.000 0.526 185 G N 2.177 110.987 108.800 0.018 0.000 2.678 185 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.175 185 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.175 185 G C -0.700 174.217 174.900 0.029 0.000 1.078 185 G CA -0.525 44.583 45.100 0.014 0.000 0.864 185 G HN 0.146 nan 8.290 nan 0.000 0.521 186 Q N -0.122 119.699 119.800 0.034 0.000 2.296 186 Q HA 0.591 4.931 4.340 -0.000 0.000 0.254 186 Q C -0.363 175.641 176.000 0.007 0.000 0.936 186 Q CA -0.634 55.186 55.803 0.029 0.000 0.834 186 Q CB 2.682 31.457 28.738 0.062 0.000 1.340 186 Q HN 0.994 nan 8.270 nan 0.000 0.428 187 V N -0.267 119.637 119.914 -0.016 0.000 3.181 187 V HA 1.085 5.205 4.120 -0.000 0.000 0.314 187 V C -0.138 175.916 176.094 -0.066 0.000 1.173 187 V CA -0.344 61.935 62.300 -0.035 0.000 1.052 187 V CB 2.018 33.832 31.823 -0.015 0.000 1.123 187 V HN 0.831 nan 8.190 nan 0.000 0.454 188 G N 0.324 109.081 108.800 -0.073 0.000 1.984 188 G HA2 0.582 4.542 3.960 -0.000 0.000 0.313 188 G HA3 0.582 4.542 3.960 -0.000 0.000 0.313 188 G C -1.083 173.772 174.900 -0.074 0.000 1.632 188 G CA 0.107 45.157 45.100 -0.084 0.000 0.963 188 G HN 1.705 nan 8.290 nan 0.000 0.595 189 V N 0.645 120.521 119.914 -0.063 0.000 2.743 189 V HA 1.012 5.132 4.120 -0.000 0.000 0.301 189 V C 0.608 176.672 176.094 -0.051 0.000 1.057 189 V CA -0.145 62.123 62.300 -0.054 0.000 1.006 189 V CB 1.629 33.419 31.823 -0.054 0.000 1.024 189 V HN 1.596 nan 8.190 nan 0.000 0.473 190 G N 2.230 111.006 108.800 -0.040 0.000 2.739 190 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 190 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 190 G C -1.041 173.848 174.900 -0.018 0.000 1.444 190 G CA -0.156 44.925 45.100 -0.031 0.000 1.144 190 G HN 1.646 nan 8.290 nan 0.000 0.550 191 V N 0.526 120.433 119.914 -0.012 0.000 2.384 191 V HA 0.963 5.083 4.120 -0.000 0.000 0.287 191 V C 0.384 176.482 176.094 0.005 0.000 1.020 191 V CA -0.425 61.875 62.300 -0.001 0.000 0.850 191 V CB 1.173 32.997 31.823 0.002 0.000 0.987 191 V HN 1.125 nan 8.190 nan 0.000 0.436 192 G N 4.682 113.490 108.800 0.013 0.000 2.643 192 G HA2 0.666 4.626 3.960 -0.000 0.000 0.305 192 G HA3 0.666 4.626 3.960 -0.000 0.000 0.305 192 G C -0.827 174.093 174.900 0.033 0.000 1.387 192 G CA -0.887 44.225 45.100 0.019 0.000 0.982 192 G HN 0.881 nan 8.290 nan 0.000 0.501 193 K N 0.891 121.312 120.400 0.034 0.000 2.292 193 K HA 0.868 5.188 4.320 -0.000 0.000 0.257 193 K C -0.813 175.819 176.600 0.052 0.000 0.940 193 K CA -0.785 55.530 56.287 0.046 0.000 0.811 193 K CB 2.238 34.755 32.500 0.029 0.000 1.120 193 K HN 0.859 nan 8.250 nan 0.000 0.428 194 A N 2.432 125.301 122.820 0.081 0.000 2.602 194 A HA 0.385 4.705 4.320 -0.000 0.000 0.290 194 A C 0.182 177.846 177.584 0.133 0.000 1.114 194 A CA -0.808 51.281 52.037 0.086 0.000 0.683 194 A CB 1.170 20.215 19.000 0.075 0.000 1.281 194 A HN 0.624 nan 8.150 nan 0.000 0.416 195 K N 0.061 120.535 120.400 0.124 0.000 2.097 195 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 195 K C 0.348 177.126 176.600 0.297 0.000 1.049 195 K CA 1.407 57.789 56.287 0.158 0.000 0.933 195 K CB 0.027 32.593 32.500 0.110 0.000 0.717 195 K HN 0.699 nan 8.250 nan 0.000 0.442 196 E N -0.257 120.076 120.200 0.222 0.000 2.243 196 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 196 E C 1.072 177.692 176.600 0.034 0.000 0.985 196 E CA -0.318 56.175 56.400 0.156 0.000 0.858 196 E CB 1.736 31.468 29.700 0.053 0.000 1.210 196 E HN -0.103 nan 8.360 nan 0.000 0.411 197 V N -1.374 118.393 119.914 -0.246 0.000 2.591 197 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 197 V C 1.704 177.715 176.094 -0.139 0.000 1.053 197 V CA 0.899 62.998 62.300 -0.335 0.000 1.068 197 V CB -0.521 30.989 31.823 -0.521 0.000 0.689 197 V HN 0.448 nan 8.190 nan 0.000 0.462 198 V N 2.049 121.907 119.914 -0.094 0.000 2.591 198 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 198 V C 2.876 178.958 176.094 -0.020 0.000 1.053 198 V CA 1.935 64.204 62.300 -0.050 0.000 1.068 198 V CB -0.606 31.193 31.823 -0.040 0.000 0.689 198 V HN 0.755 nan 8.190 nan 0.000 0.462 199 S N 0.951 116.649 115.700 -0.004 0.000 2.489 199 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 199 S C 1.902 176.517 174.600 0.025 0.000 0.995 199 S CA 0.855 59.065 58.200 0.016 0.000 0.934 199 S CB -0.108 63.110 63.200 0.029 0.000 0.771 199 S HN 0.524 nan 8.310 nan 0.000 0.522 200 A N 1.139 123.977 122.820 0.029 0.000 2.021 200 A HA 0.333 4.653 4.320 -0.000 0.000 0.216 200 A C 2.128 179.725 177.584 0.022 0.000 1.163 200 A CA 0.814 52.877 52.037 0.044 0.000 0.676 200 A CB -0.464 18.585 19.000 0.081 0.000 0.818 200 A HN 0.419 nan 8.150 nan 0.000 0.453 201 V N -0.419 119.498 119.914 0.005 0.000 2.725 201 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 201 V C 2.547 178.642 176.094 0.001 0.000 1.058 201 V CA 1.590 63.889 62.300 -0.002 0.000 1.080 201 V CB -0.343 31.472 31.823 -0.014 0.000 0.713 201 V HN 0.614 nan 8.190 nan 0.000 0.465 202 Q N 0.742 120.544 119.800 0.003 0.000 2.083 202 Q HA -0.166 4.174 4.340 -0.000 0.000 0.198 202 Q C 2.191 178.194 176.000 0.005 0.000 0.969 202 Q CA 1.482 57.288 55.803 0.005 0.000 0.838 202 Q CB 0.039 28.781 28.738 0.006 0.000 0.900 202 Q HN 0.573 nan 8.270 nan 0.000 0.436 203 K N -0.329 120.076 120.400 0.009 0.000 2.288 203 K HA 0.009 4.328 4.320 -0.000 0.000 0.201 203 K C 1.803 178.404 176.600 0.002 0.000 1.048 203 K CA 0.792 57.084 56.287 0.008 0.000 0.956 203 K CB 0.074 32.583 32.500 0.015 0.000 0.746 203 K HN 0.124 nan 8.250 nan 0.000 0.461 204 A N 0.821 123.642 122.820 0.002 0.000 2.123 204 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 204 A C 2.099 179.674 177.584 -0.015 0.000 1.152 204 A CA 1.087 53.122 52.037 -0.004 0.000 0.728 204 A CB -0.157 18.843 19.000 0.001 0.000 0.814 204 A HN 0.265 nan 8.150 nan 0.000 0.464 205 A N -0.696 122.117 122.820 -0.012 0.000 2.030 205 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 205 A C 1.903 179.470 177.584 -0.027 0.000 1.164 205 A CA 1.241 53.267 52.037 -0.018 0.000 0.697 205 A CB -0.275 18.722 19.000 -0.005 0.000 0.827 205 A HN 0.299 nan 8.150 nan 0.000 0.457 206 V N -0.046 119.857 119.914 -0.018 0.000 2.788 206 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 206 V C 1.966 178.042 176.094 -0.030 0.000 1.068 206 V CA 2.023 64.311 62.300 -0.019 0.000 1.090 206 V CB -0.379 31.441 31.823 -0.006 0.000 0.710 206 V HN 0.607 nan 8.190 nan 0.000 0.467 207 D N 0.150 120.533 120.400 -0.028 0.000 2.323 207 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 207 D C 2.030 178.302 176.300 -0.048 0.000 0.973 207 D CA 0.961 54.943 54.000 -0.031 0.000 0.874 207 D CB 0.143 40.931 40.800 -0.020 0.000 0.930 207 D HN 0.358 nan 8.370 nan 0.000 0.521 208 A N 0.627 123.411 122.820 -0.060 0.000 1.975 208 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 208 A C 2.041 179.546 177.584 -0.132 0.000 1.170 208 A CA 0.745 52.731 52.037 -0.085 0.000 0.656 208 A CB -0.373 18.579 19.000 -0.081 0.000 0.821 208 A HN 0.336 nan 8.150 nan 0.000 0.449 209 R N -0.830 119.584 120.500 -0.143 0.000 2.310 209 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 209 R C 1.797 178.019 176.300 -0.131 0.000 0.933 209 R CA 0.645 56.623 56.100 -0.203 0.000 1.054 209 R CB -0.181 29.994 30.300 -0.208 0.000 0.985 209 R HN 0.447 nan 8.270 nan 0.000 0.489 210 R N 0.897 121.344 120.500 -0.087 0.000 2.087 210 R HA 0.125 4.465 4.340 -0.000 0.000 0.216 210 R C 0.204 176.471 176.300 -0.055 0.000 1.114 210 R CA 0.354 56.420 56.100 -0.057 0.000 1.002 210 R CB 0.294 30.571 30.300 -0.038 0.000 0.903 210 R HN 0.173 nan 8.270 nan 0.000 0.445 211 N N 2.148 120.811 118.700 -0.060 0.000 3.245 211 N HA 0.072 4.811 4.740 -0.000 0.000 0.296 211 N C -0.773 174.697 175.510 -0.066 0.000 1.254 211 N CA 0.203 53.221 53.050 -0.054 0.000 1.190 211 N CB 0.510 38.968 38.487 -0.050 0.000 1.460 211 N HN 0.169 nan 8.380 nan 0.000 0.538 212 I N 2.709 123.238 120.570 -0.067 0.000 2.371 212 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 212 I C 0.640 176.733 176.117 -0.041 0.000 1.028 212 I CA -0.606 60.651 61.300 -0.071 0.000 1.345 212 I CB 0.579 38.529 38.000 -0.083 0.000 1.407 212 I HN 0.173 nan 8.210 nan 0.000 0.501 213 I N 2.486 123.035 120.570 -0.035 0.000 2.545 213 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 213 I C 0.034 176.149 176.117 -0.004 0.000 1.040 213 I CA -0.697 60.593 61.300 -0.017 0.000 1.068 213 I CB 2.114 40.103 38.000 -0.019 0.000 1.251 213 I HN 0.383 nan 8.210 nan 0.000 0.424 214 T N 4.780 119.339 114.554 0.008 0.000 2.806 214 T HA 0.492 4.841 4.350 -0.000 0.000 0.290 214 T C -0.386 174.331 174.700 0.029 0.000 0.966 214 T CA -0.333 61.779 62.100 0.020 0.000 1.060 214 T CB 0.698 69.581 68.868 0.024 0.000 0.927 214 T HN 0.453 nan 8.240 nan 0.000 0.485 215 V N 9.753 129.688 119.914 0.035 0.000 2.385 215 V HA 0.340 4.460 4.120 -0.000 0.000 0.269 215 V C -1.387 174.739 176.094 0.054 0.000 1.043 215 V CA -1.539 60.793 62.300 0.054 0.000 0.906 215 V CB 1.152 33.011 31.823 0.059 0.000 0.995 215 V HN 0.794 nan 8.190 nan 0.000 0.467 216 P HA 0.077 nan 4.420 nan 0.000 0.226 216 P C 0.604 177.949 177.300 0.075 0.000 1.758 216 P CA -0.192 62.948 63.100 0.066 0.000 0.896 216 P CB 0.293 32.035 31.700 0.069 0.000 1.784 217 M N -0.844 118.788 119.600 0.052 0.000 2.102 217 M HA -0.032 4.448 4.480 -0.000 0.000 0.259 217 M C 1.629 177.925 176.300 -0.006 0.000 1.083 217 M CA 2.470 57.780 55.300 0.017 0.000 1.141 217 M CB -2.432 30.125 32.600 -0.072 0.000 1.318 217 M HN 0.027 nan 8.290 nan 0.000 0.421 218 T N -2.991 111.555 114.554 -0.013 0.000 9.014 218 T HA -0.341 4.008 4.350 -0.000 0.000 0.409 218 T C 0.502 175.198 174.700 -0.006 0.000 1.513 218 T CA 2.083 64.182 62.100 -0.002 0.000 2.487 218 T CB -2.003 66.878 68.868 0.022 0.000 2.967 218 T HN 0.697 nan 8.240 nan 0.000 1.259 219 K N 1.027 121.399 120.400 -0.046 0.000 2.948 219 K HA 0.433 4.753 4.320 -0.000 0.000 0.323 219 K C 0.612 177.185 176.600 -0.045 0.000 1.015 219 K CA -0.065 56.181 56.287 -0.068 0.000 1.117 219 K CB -0.020 32.326 32.500 -0.257 0.000 1.264 219 K HN 0.526 nan 8.250 nan 0.000 0.486 220 Y N 0.761 121.064 120.300 0.005 0.000 2.889 220 Y HA 0.269 4.818 4.550 -0.000 0.000 0.367 220 Y C -0.216 175.672 175.900 -0.020 0.000 1.197 220 Y CA -0.447 57.649 58.100 -0.006 0.000 1.993 220 Y CB -1.057 37.402 38.460 -0.002 0.000 2.112 220 Y HN 0.378 nan 8.280 nan 0.000 0.413 221 L N -0.220 120.979 121.223 -0.039 0.000 3.839 221 L HA -0.328 4.012 4.340 -0.000 0.000 0.416 221 L C 0.402 177.172 176.870 -0.167 0.000 1.195 221 L CA 1.264 56.052 54.840 -0.086 0.000 0.946 221 L CB -2.023 40.020 42.059 -0.027 0.000 1.891 221 L HN 0.791 nan 8.230 nan 0.000 0.963 222 T N -1.987 112.413 114.554 -0.258 0.000 2.812 222 T HA 0.635 4.985 4.350 -0.000 0.000 0.294 222 T C -0.468 174.066 174.700 -0.277 0.000 1.159 222 T CA -0.498 61.436 62.100 -0.278 0.000 1.008 222 T CB 1.174 69.933 68.868 -0.182 0.000 1.289 222 T HN 0.051 nan 8.240 nan 0.000 0.514 223 F N 1.599 121.485 119.950 -0.107 0.000 2.410 223 F HA 0.321 4.848 4.527 -0.000 0.000 0.334 223 F C -1.178 174.579 175.800 -0.071 0.000 1.134 223 F CA -1.683 56.263 58.000 -0.089 0.000 1.227 223 F CB 1.325 40.270 39.000 -0.090 0.000 1.194 223 F HN 0.514 nan 8.300 nan 0.000 0.571 224 P HA -0.096 nan 4.420 nan 0.000 0.215 224 P C -0.564 176.873 177.300 0.227 0.000 1.157 224 P CA 1.529 64.753 63.100 0.205 0.000 0.859 224 P CB 0.140 31.992 31.700 0.253 0.000 0.786 225 H N -2.997 116.077 119.070 0.006 0.000 2.947 225 H HA 0.424 4.980 4.556 -0.000 0.000 0.290 225 H C -0.773 174.513 175.328 -0.071 0.000 1.430 225 H CA -1.157 54.868 56.048 -0.038 0.000 1.189 225 H CB 0.532 30.238 29.762 -0.093 0.000 1.875 225 H HN -0.262 nan 8.280 nan 0.000 0.568 226 R N 1.171 121.632 120.500 -0.065 0.000 2.308 226 R HA 0.290 4.630 4.340 -0.000 0.000 0.305 226 R C -1.124 175.054 176.300 -0.203 0.000 1.053 226 R CA -0.210 55.810 56.100 -0.134 0.000 0.957 226 R CB 0.250 30.534 30.300 -0.026 0.000 1.022 226 R HN 0.744 nan 8.270 nan 0.000 0.461 227 N N 1.972 120.512 118.700 -0.266 0.000 2.287 227 N HA 0.119 4.859 4.740 -0.000 0.000 0.289 227 N C -2.081 173.332 175.510 -0.161 0.000 1.066 227 N CA -0.698 52.218 53.050 -0.224 0.000 0.841 227 N CB 1.646 39.927 38.487 -0.344 0.000 1.599 227 N HN 0.587 nan 8.380 nan 0.000 0.476 228 E N 1.939 122.081 120.200 -0.096 0.000 2.216 228 E HA 0.752 5.102 4.350 -0.000 0.000 0.260 228 E C -1.491 175.081 176.600 -0.047 0.000 0.880 228 E CA -1.255 55.105 56.400 -0.068 0.000 0.765 228 E CB 1.742 31.415 29.700 -0.044 0.000 1.174 228 E HN 0.441 nan 8.360 nan 0.000 0.417 229 A N 3.882 126.677 122.820 -0.041 0.000 2.386 229 A HA 0.497 4.817 4.320 -0.000 0.000 0.311 229 A C -1.300 176.294 177.584 0.016 0.000 1.068 229 A CA -0.941 51.090 52.037 -0.011 0.000 0.743 229 A CB 1.142 20.132 19.000 -0.015 0.000 1.258 229 A HN 0.769 nan 8.150 nan 0.000 0.429 230 D N 1.182 121.605 120.400 0.038 0.000 2.481 230 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 230 D C -1.662 174.697 176.300 0.098 0.000 1.109 230 D CA -0.155 53.876 54.000 0.051 0.000 0.845 230 D CB 1.450 42.259 40.800 0.015 0.000 1.160 230 D HN 0.391 nan 8.370 nan 0.000 0.534 231 Y N 2.346 122.633 120.300 -0.021 0.000 2.587 231 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 231 Y C 1.071 176.962 175.900 -0.015 0.000 0.980 231 Y CA 0.902 58.992 58.100 -0.017 0.000 1.272 231 Y CB 0.665 39.115 38.460 -0.018 0.000 1.094 231 Y HN 0.869 nan 8.280 nan 0.000 0.503 232 G N 3.261 111.944 108.800 -0.195 0.000 2.588 232 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 232 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 232 G C 0.874 175.744 174.900 -0.050 0.000 1.211 232 G CA 0.315 45.331 45.100 -0.141 0.000 0.958 232 G HN 1.196 nan 8.290 nan 0.000 0.543 233 A N 0.363 123.174 122.820 -0.015 0.000 2.169 233 A HA 0.786 5.106 4.320 -0.000 0.000 0.210 233 A C 1.503 179.095 177.584 0.013 0.000 1.168 233 A CA 1.704 53.739 52.037 -0.004 0.000 0.813 233 A CB -0.300 18.697 19.000 -0.004 0.000 0.861 233 A HN 2.346 nan 8.150 nan 0.000 0.481 234 A N 0.259 123.100 122.820 0.035 0.000 2.331 234 A HA 0.641 4.960 4.320 -0.000 0.000 0.283 234 A C 0.277 177.886 177.584 0.042 0.000 1.142 234 A CA -0.393 51.669 52.037 0.042 0.000 0.812 234 A CB 0.190 19.226 19.000 0.060 0.000 1.074 234 A HN 0.420 nan 8.150 nan 0.000 0.497 235 R N 2.191 122.705 120.500 0.023 0.000 2.514 235 R HA 0.568 4.908 4.340 -0.000 0.000 0.296 235 R C -2.045 174.255 176.300 0.001 0.000 1.012 235 R CA -0.299 55.809 56.100 0.013 0.000 0.897 235 R CB 1.686 31.988 30.300 0.005 0.000 1.184 235 R HN 0.525 nan 8.270 nan 0.000 0.440 236 V N 5.059 124.968 119.914 -0.009 0.000 2.604 236 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 236 V C -0.158 175.907 176.094 -0.048 0.000 1.043 236 V CA -0.837 61.449 62.300 -0.025 0.000 0.888 236 V CB 1.857 33.664 31.823 -0.028 0.000 0.995 236 V HN 0.790 nan 8.190 nan 0.000 0.429 237 M N 5.485 125.054 119.600 -0.051 0.000 2.181 237 M HA 0.544 5.024 4.480 -0.000 0.000 0.323 237 M C -2.039 174.204 176.300 -0.095 0.000 1.004 237 M CA -0.644 54.612 55.300 -0.072 0.000 0.941 237 M CB 1.146 33.717 32.600 -0.047 0.000 1.579 237 M HN 0.410 nan 8.290 nan 0.000 0.427 238 L N 5.809 126.928 121.223 -0.174 0.000 2.305 238 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 238 L C -0.260 176.470 176.870 -0.233 0.000 1.013 238 L CA -0.098 54.595 54.840 -0.245 0.000 0.819 238 L CB 1.319 43.059 42.059 -0.532 0.000 1.227 238 L HN 0.809 nan 8.230 nan 0.000 0.417 239 R N 4.277 124.725 120.500 -0.086 0.000 2.740 239 R HA 0.571 4.911 4.340 -0.000 0.000 0.282 239 R C -2.367 173.986 176.300 0.088 0.000 0.969 239 R CA -1.635 54.451 56.100 -0.024 0.000 0.918 239 R CB 2.613 32.914 30.300 0.002 0.000 1.175 239 R HN 0.372 nan 8.270 nan 0.000 0.464 240 P HA 0.258 nan 4.420 nan 0.000 0.276 240 P C -1.281 176.086 177.300 0.111 0.000 1.244 240 P CA -0.241 62.949 63.100 0.150 0.000 0.801 240 P CB 1.386 33.163 31.700 0.128 0.000 1.006 241 A N 0.817 123.697 122.820 0.100 0.000 2.530 241 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 241 A C -0.676 176.973 177.584 0.109 0.000 1.172 241 A CA -0.687 51.403 52.037 0.088 0.000 0.733 241 A CB 1.098 20.139 19.000 0.069 0.000 1.320 241 A HN 0.572 nan 8.150 nan 0.000 0.419 242 A N 0.678 123.560 122.820 0.104 0.000 2.304 242 A HA 0.662 4.982 4.320 -0.000 0.000 0.271 242 A C -1.990 175.661 177.584 0.111 0.000 1.091 242 A CA -1.444 50.667 52.037 0.122 0.000 0.812 242 A CB -0.250 18.798 19.000 0.080 0.000 1.056 242 A HN 0.545 nan 8.150 nan 0.000 0.489 243 P HA 0.058 nan 4.420 nan 0.000 0.277 243 P C 0.565 177.896 177.300 0.052 0.000 1.617 243 P CA 1.171 64.331 63.100 0.101 0.000 0.829 243 P CB -0.338 31.426 31.700 0.108 0.000 1.774 244 G N -1.122 107.704 108.800 0.043 0.000 2.800 244 G HA2 0.020 3.980 3.960 -0.000 0.000 0.180 244 G HA3 0.020 3.980 3.960 -0.000 0.000 0.180 244 G C 0.200 175.114 174.900 0.024 0.000 1.297 244 G CA 0.128 45.245 45.100 0.028 0.000 0.884 244 G HN 0.227 nan 8.290 nan 0.000 0.869 245 T N 1.192 115.762 114.554 0.028 0.000 2.904 245 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 245 T C 0.891 175.600 174.700 0.016 0.000 1.018 245 T CA 0.315 62.429 62.100 0.024 0.000 1.075 245 T CB 1.803 70.690 68.868 0.031 0.000 0.986 245 T HN 0.273 nan 8.240 nan 0.000 0.523 246 G N -0.059 108.749 108.800 0.013 0.000 2.532 246 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 246 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 246 G C -0.344 174.561 174.900 0.007 0.000 1.349 246 G CA -0.780 44.324 45.100 0.007 0.000 1.038 246 G HN 0.638 nan 8.290 nan 0.000 0.518 247 V N 1.286 121.202 119.914 0.003 0.000 2.162 247 V HA 0.146 4.266 4.120 -0.000 0.000 0.255 247 V C 0.531 176.637 176.094 0.019 0.000 1.304 247 V CA -0.195 62.110 62.300 0.008 0.000 1.198 247 V CB -0.636 31.185 31.823 -0.003 0.000 1.333 247 V HN 0.529 nan 8.190 nan 0.000 0.493 248 I N 1.195 121.780 120.570 0.025 0.000 2.270 248 I HA 0.702 4.872 4.170 -0.000 0.000 0.294 248 I C 0.555 176.690 176.117 0.030 0.000 1.164 248 I CA 0.236 61.551 61.300 0.024 0.000 1.680 248 I CB -0.284 37.730 38.000 0.022 0.000 1.494 248 I HN 0.409 nan 8.210 nan 0.000 0.767 249 A N 3.439 126.277 122.820 0.029 0.000 2.485 249 A HA 0.890 5.210 4.320 -0.000 0.000 0.292 249 A C 0.414 178.011 177.584 0.022 0.000 1.147 249 A CA -0.366 51.690 52.037 0.031 0.000 0.750 249 A CB 0.699 19.727 19.000 0.047 0.000 1.331 249 A HN 0.602 nan 8.150 nan 0.000 0.419 250 G N -0.836 107.975 108.800 0.019 0.000 2.750 250 G HA2 0.368 4.328 3.960 -0.000 0.000 0.250 250 G HA3 0.368 4.328 3.960 -0.000 0.000 0.250 250 G C 1.088 175.995 174.900 0.012 0.000 1.230 250 G CA 0.240 45.349 45.100 0.014 0.000 0.883 250 G HN 1.510 nan 8.290 nan 0.000 0.573 251 G N -0.727 108.079 108.800 0.010 0.000 2.509 251 G HA2 0.159 4.119 3.960 -0.000 0.000 0.218 251 G HA3 0.159 4.119 3.960 -0.000 0.000 0.218 251 G C 1.418 176.323 174.900 0.008 0.000 1.124 251 G CA 1.556 46.661 45.100 0.009 0.000 0.776 251 G HN 0.976 nan 8.290 nan 0.000 0.547 252 A N -0.649 122.176 122.820 0.008 0.000 2.259 252 A HA 0.510 4.830 4.320 -0.000 0.000 0.213 252 A C 2.165 179.753 177.584 0.006 0.000 1.209 252 A CA 0.652 52.692 52.037 0.005 0.000 0.910 252 A CB 0.388 19.390 19.000 0.004 0.000 0.946 252 A HN 0.138 nan 8.150 nan 0.000 0.497 253 V N -0.098 119.823 119.914 0.011 0.000 2.500 253 V HA -0.045 4.075 4.120 -0.000 0.000 0.243 253 V C 2.422 178.533 176.094 0.027 0.000 1.039 253 V CA 1.680 63.991 62.300 0.019 0.000 1.053 253 V CB -0.672 31.164 31.823 0.022 0.000 0.695 253 V HN 0.608 nan 8.190 nan 0.000 0.463 254 R N 0.446 120.960 120.500 0.022 0.000 2.148 254 R HA -0.134 4.206 4.340 -0.000 0.000 0.227 254 R C 2.105 178.413 176.300 0.013 0.000 1.103 254 R CA 1.771 57.883 56.100 0.020 0.000 0.983 254 R CB -0.251 30.058 30.300 0.015 0.000 0.874 254 R HN 0.570 nan 8.270 nan 0.000 0.451 255 T N -0.024 114.536 114.554 0.010 0.000 2.915 255 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 255 T C 1.652 176.355 174.700 0.006 0.000 1.071 255 T CA 1.246 63.350 62.100 0.006 0.000 1.132 255 T CB 0.093 68.964 68.868 0.004 0.000 0.878 255 T HN 0.316 nan 8.240 nan 0.000 0.479 256 V N -1.338 118.582 119.914 0.010 0.000 3.471 256 V HA 0.339 4.459 4.120 -0.000 0.000 0.258 256 V C 1.884 177.991 176.094 0.021 0.000 1.192 256 V CA 0.474 62.781 62.300 0.011 0.000 1.116 256 V CB -0.726 31.102 31.823 0.007 0.000 0.792 256 V HN 0.376 nan 8.190 nan 0.000 0.459 257 L N -0.137 121.102 121.223 0.026 0.000 2.307 257 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 257 L C 2.578 179.430 176.870 -0.029 0.000 1.099 257 L CA 1.001 55.850 54.840 0.015 0.000 0.816 257 L CB -0.347 41.738 42.059 0.044 0.000 0.952 257 L HN 0.334 nan 8.230 nan 0.000 0.455 258 E N 0.026 120.217 120.200 -0.015 0.000 2.347 258 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 258 E C 1.933 178.524 176.600 -0.015 0.000 1.008 258 E CA 0.716 57.104 56.400 -0.020 0.000 0.852 258 E CB 0.198 29.893 29.700 -0.008 0.000 0.783 258 E HN 0.400 nan 8.360 nan 0.000 0.505 259 M N -0.797 118.800 119.600 -0.006 0.000 2.501 259 M HA 0.147 4.627 4.480 -0.000 0.000 0.261 259 M C 2.026 178.327 176.300 0.002 0.000 1.129 259 M CA 0.436 55.740 55.300 0.007 0.000 1.126 259 M CB -0.246 32.362 32.600 0.013 0.000 1.359 259 M HN 0.003 nan 8.290 nan 0.000 0.471 260 A N 0.008 122.817 122.820 -0.018 0.000 2.169 260 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 260 A C 1.871 179.415 177.584 -0.067 0.000 1.153 260 A CA 1.201 53.220 52.037 -0.030 0.000 0.756 260 A CB -0.555 18.431 19.000 -0.024 0.000 0.813 260 A HN 0.602 nan 8.150 nan 0.000 0.471 261 G N -1.263 107.492 108.800 -0.074 0.000 2.234 261 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 261 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 261 G C 0.478 175.293 174.900 -0.143 0.000 0.997 261 G CA 0.297 45.346 45.100 -0.085 0.000 0.623 261 G HN 1.584 nan 8.290 nan 0.000 0.514 262 V N -0.710 119.063 119.914 -0.236 0.000 2.390 262 V HA 0.563 4.683 4.120 -0.000 0.000 0.260 262 V C 1.218 177.182 176.094 -0.217 0.000 1.043 262 V CA 0.266 62.356 62.300 -0.351 0.000 1.047 262 V CB 0.987 32.339 31.823 -0.785 0.000 1.066 262 V HN 0.257 nan 8.190 nan 0.000 0.481 263 E N 2.920 123.033 120.200 -0.146 0.000 2.318 263 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 263 E C -0.056 176.506 176.600 -0.063 0.000 0.998 263 E CA 0.404 56.755 56.400 -0.081 0.000 0.859 263 E CB 0.263 29.934 29.700 -0.049 0.000 0.812 263 E HN 0.815 nan 8.360 nan 0.000 0.492 264 N N 0.831 119.480 118.700 -0.084 0.000 2.524 264 N HA 0.455 5.195 4.740 -0.000 0.000 0.261 264 N C -0.978 174.506 175.510 -0.042 0.000 0.998 264 N CA -0.061 52.966 53.050 -0.038 0.000 0.915 264 N CB 2.116 40.600 38.487 -0.005 0.000 1.187 264 N HN -0.081 nan 8.380 nan 0.000 0.507 265 A N 1.642 124.467 122.820 0.008 0.000 2.589 265 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 265 A C -1.433 176.206 177.584 0.091 0.000 1.062 265 A CA -0.803 51.288 52.037 0.091 0.000 0.686 265 A CB 1.107 20.184 19.000 0.129 0.000 1.282 265 A HN 0.503 nan 8.150 nan 0.000 0.404 266 L N -0.295 120.992 121.223 0.107 0.000 2.410 266 L HA 1.035 5.375 4.340 -0.000 0.000 0.270 266 L C 0.047 176.950 176.870 0.055 0.000 0.983 266 L CA -0.202 54.678 54.840 0.067 0.000 0.822 266 L CB 1.824 43.913 42.059 0.050 0.000 1.285 266 L HN 1.154 nan 8.230 nan 0.000 0.409 267 G N 1.185 110.009 108.800 0.039 0.000 2.727 267 G HA2 0.686 4.646 3.960 -0.000 0.000 0.289 267 G HA3 0.686 4.646 3.960 -0.000 0.000 0.289 267 G C -1.844 173.062 174.900 0.010 0.000 1.418 267 G CA -0.741 44.369 45.100 0.018 0.000 0.818 267 G HN 0.493 nan 8.290 nan 0.000 0.486 268 K N -0.307 120.093 120.400 0.000 0.000 2.469 268 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 268 K C -1.439 175.160 176.600 -0.001 0.000 0.939 268 K CA -0.762 55.525 56.287 0.001 0.000 0.812 268 K CB 2.443 34.942 32.500 -0.002 0.000 1.301 268 K HN 0.476 nan 8.250 nan 0.000 0.433 269 Q N 3.179 122.980 119.800 0.002 0.000 2.431 269 Q HA 0.435 4.774 4.340 -0.000 0.000 0.249 269 Q C -1.109 174.892 176.000 0.002 0.000 1.025 269 Q CA -0.192 55.613 55.803 0.003 0.000 0.835 269 Q CB 0.503 29.244 28.738 0.005 0.000 1.207 269 Q HN 0.427 nan 8.270 nan 0.000 0.490 270 L N 2.204 123.428 121.223 0.001 0.000 2.334 270 L HA 0.842 5.182 4.340 -0.000 0.000 0.270 270 L C 1.087 177.960 176.870 0.004 0.000 1.018 270 L CA -0.308 54.533 54.840 0.001 0.000 0.811 270 L CB 1.550 43.608 42.059 -0.002 0.000 1.271 270 L HN 0.839 nan 8.230 nan 0.000 0.443 271 G N 1.099 109.901 108.800 0.003 0.000 2.559 271 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.282 271 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.282 271 G C 0.055 174.959 174.900 0.006 0.000 1.177 271 G CA 0.159 45.261 45.100 0.004 0.000 0.960 271 G HN 0.719 nan 8.290 nan 0.000 0.540 272 S N 0.865 116.571 115.700 0.009 0.000 2.537 272 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 272 S C 0.510 175.118 174.600 0.013 0.000 1.272 272 S CA 0.073 58.280 58.200 0.011 0.000 1.050 272 S CB 0.662 63.870 63.200 0.014 0.000 0.961 272 S HN 0.549 nan 8.310 nan 0.000 0.496 273 N N 3.686 122.392 118.700 0.011 0.000 2.451 273 N HA 0.172 4.912 4.740 -0.000 0.000 0.264 273 N C -0.592 174.925 175.510 0.012 0.000 1.167 273 N CA -0.084 52.973 53.050 0.011 0.000 0.898 273 N CB -0.070 38.422 38.487 0.008 0.000 1.176 273 N HN 0.520 nan 8.380 nan 0.000 0.507 274 N N 0.534 119.243 118.700 0.015 0.000 2.444 274 N HA 0.142 4.881 4.740 -0.000 0.000 0.271 274 N C 0.723 176.243 175.510 0.016 0.000 1.069 274 N CA -0.049 53.011 53.050 0.016 0.000 0.965 274 N CB 1.295 39.794 38.487 0.020 0.000 1.092 274 N HN 0.164 nan 8.380 nan 0.000 0.476 275 A N 3.809 126.637 122.820 0.014 0.000 2.178 275 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 275 A C 1.781 179.370 177.584 0.009 0.000 1.157 275 A CA 0.789 52.832 52.037 0.011 0.000 0.689 275 A CB -0.148 18.859 19.000 0.011 0.000 0.787 275 A HN 0.694 nan 8.150 nan 0.000 0.465 276 L N -0.395 120.837 121.223 0.014 0.000 2.145 276 L HA 0.088 4.428 4.340 -0.000 0.000 0.201 276 L C 1.616 178.496 176.870 0.017 0.000 1.075 276 L CA 1.780 56.629 54.840 0.014 0.000 0.773 276 L CB -0.558 41.513 42.059 0.021 0.000 0.936 276 L HN 0.317 nan 8.230 nan 0.000 0.451 277 N N -0.195 118.527 118.700 0.036 0.000 2.446 277 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 277 N C 0.967 176.502 175.510 0.042 0.000 1.054 277 N CA 0.687 53.778 53.050 0.068 0.000 0.905 277 N CB -0.048 38.496 38.487 0.095 0.000 0.973 277 N HN 0.521 nan 8.380 nan 0.000 0.448 278 N N 0.848 119.559 118.700 0.018 0.000 2.405 278 N HA 0.068 4.808 4.740 -0.000 0.000 0.175 278 N C 1.472 176.973 175.510 -0.016 0.000 1.051 278 N CA 0.157 53.210 53.050 0.006 0.000 0.899 278 N CB 0.335 38.827 38.487 0.009 0.000 1.000 278 N HN 0.140 nan 8.380 nan 0.000 0.451 279 A N 1.109 123.916 122.820 -0.022 0.000 2.067 279 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 279 A C 2.080 179.625 177.584 -0.065 0.000 1.156 279 A CA 0.669 52.687 52.037 -0.032 0.000 0.683 279 A CB -0.003 18.983 19.000 -0.023 0.000 0.808 279 A HN 0.137 nan 8.150 nan 0.000 0.455 280 R N -0.990 119.449 120.500 -0.100 0.000 2.265 280 R HA 0.245 4.585 4.340 -0.000 0.000 0.194 280 R C 2.028 178.165 176.300 -0.272 0.000 0.931 280 R CA 0.680 56.662 56.100 -0.196 0.000 1.032 280 R CB -0.028 30.121 30.300 -0.252 0.000 0.980 280 R HN 0.422 nan 8.270 nan 0.000 0.497 281 A N 0.902 123.623 122.820 -0.165 0.000 2.067 281 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 281 A C 2.050 179.582 177.584 -0.086 0.000 1.156 281 A CA 1.437 53.410 52.037 -0.106 0.000 0.683 281 A CB -0.359 18.644 19.000 0.005 0.000 0.808 281 A HN 0.346 nan 8.150 nan 0.000 0.455 282 T N -2.531 111.976 114.554 -0.078 0.000 3.043 282 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 282 T C 1.617 176.278 174.700 -0.066 0.000 1.094 282 T CA 0.683 62.746 62.100 -0.062 0.000 1.127 282 T CB -0.174 68.677 68.868 -0.028 0.000 0.905 282 T HN 0.178 nan 8.240 nan 0.000 0.490 283 I N 1.417 121.933 120.570 -0.089 0.000 2.406 283 I HA 0.030 4.200 4.170 -0.000 0.000 0.249 283 I C 2.486 178.549 176.117 -0.091 0.000 1.122 283 I CA 0.598 61.847 61.300 -0.085 0.000 1.431 283 I CB -0.841 37.094 38.000 -0.108 0.000 1.087 283 I HN 0.177 nan 8.210 nan 0.000 0.424 284 V N 1.185 121.026 119.914 -0.122 0.000 2.667 284 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 284 V C 2.614 178.671 176.094 -0.062 0.000 1.065 284 V CA 1.368 63.616 62.300 -0.088 0.000 1.083 284 V CB -0.902 30.868 31.823 -0.088 0.000 0.692 284 V HN 0.397 nan 8.190 nan 0.000 0.468 285 A N -0.890 121.881 122.820 -0.082 0.000 2.072 285 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 285 A C 2.215 179.713 177.584 -0.144 0.000 1.156 285 A CA 1.247 53.215 52.037 -0.114 0.000 0.701 285 A CB -0.125 18.792 19.000 -0.139 0.000 0.816 285 A HN 0.311 nan 8.150 nan 0.000 0.458 286 V N -0.720 119.138 119.914 -0.094 0.000 3.354 286 V HA -0.058 4.062 4.120 -0.000 0.000 0.258 286 V C 2.086 178.171 176.094 -0.016 0.000 1.159 286 V CA 1.288 63.558 62.300 -0.049 0.000 1.125 286 V CB -0.190 31.653 31.823 0.033 0.000 0.774 286 V HN 0.648 nan 8.190 nan 0.000 0.464 287 Q N -0.972 118.813 119.800 -0.026 0.000 2.269 287 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 287 Q C 1.828 177.827 176.000 -0.002 0.000 0.946 287 Q CA 1.508 57.305 55.803 -0.010 0.000 0.877 287 Q CB 0.149 28.876 28.738 -0.018 0.000 0.963 287 Q HN 0.517 nan 8.270 nan 0.000 0.472 288 T N 0.301 114.847 114.554 -0.013 0.000 3.278 288 T HA 0.156 4.506 4.350 -0.000 0.000 0.251 288 T C 0.073 174.793 174.700 0.033 0.000 1.039 288 T CA -0.224 61.879 62.100 0.005 0.000 0.935 288 T CB -0.016 68.851 68.868 -0.002 0.000 1.034 288 T HN -0.036 nan 8.240 nan 0.000 0.575 289 M N 2.350 121.967 119.600 0.030 0.000 2.146 289 M HA 0.450 4.930 4.480 -0.000 0.000 0.357 289 M C 0.063 176.459 176.300 0.159 0.000 1.261 289 M CA -0.090 55.267 55.300 0.096 0.000 1.106 289 M CB 1.004 33.619 32.600 0.026 0.000 1.612 289 M HN 0.038 nan 8.290 nan 0.000 0.470 290 R N 1.341 122.006 120.500 0.275 0.000 2.732 290 R HA 0.510 4.850 4.340 -0.000 0.000 0.278 290 R C -0.443 175.861 176.300 0.007 0.000 0.976 290 R CA -0.525 55.606 56.100 0.050 0.000 0.963 290 R CB 1.818 32.055 30.300 -0.105 0.000 1.150 290 R HN 0.597 nan 8.270 nan 0.000 0.478 291 Q N 1.401 121.198 119.800 -0.006 0.000 2.351 291 Q HA 0.257 4.597 4.340 -0.000 0.000 0.273 291 Q C 0.062 176.059 176.000 -0.005 0.000 1.077 291 Q CA -0.597 55.226 55.803 0.034 0.000 0.843 291 Q CB 1.086 29.891 28.738 0.111 0.000 1.367 291 Q HN 0.544 nan 8.270 nan 0.000 0.449 292 F N 0.191 120.139 119.950 -0.004 0.000 2.184 292 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 292 F C 2.549 178.343 175.800 -0.009 0.000 1.076 292 F CA 1.760 59.754 58.000 -0.011 0.000 1.295 292 F CB -0.124 38.878 39.000 0.004 0.000 1.026 292 F HN 0.484 nan 8.300 nan 0.000 0.494 293 S N -0.225 115.584 115.700 0.181 0.000 2.388 293 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 293 S C 1.502 176.135 174.600 0.056 0.000 1.034 293 S CA 1.184 59.445 58.200 0.102 0.000 0.963 293 S CB -0.418 62.833 63.200 0.085 0.000 0.827 293 S HN 0.538 nan 8.310 nan 0.000 0.481 294 D N 0.396 120.820 120.400 0.041 0.000 2.349 294 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 294 D C 1.390 177.684 176.300 -0.009 0.000 1.029 294 D CA 0.204 54.214 54.000 0.017 0.000 0.879 294 D CB 0.060 40.872 40.800 0.020 0.000 0.906 294 D HN 0.313 nan 8.370 nan 0.000 0.528 295 V N 0.595 120.492 119.914 -0.028 0.000 2.446 295 V HA 0.018 4.138 4.120 -0.000 0.000 0.244 295 V C 2.511 178.586 176.094 -0.031 0.000 1.039 295 V CA 1.446 63.709 62.300 -0.062 0.000 1.045 295 V CB -0.463 31.283 31.823 -0.127 0.000 0.681 295 V HN 0.409 nan 8.190 nan 0.000 0.459 296 A N -0.275 122.541 122.820 -0.006 0.000 2.119 296 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 296 A C 2.292 179.881 177.584 0.008 0.000 1.153 296 A CA 1.376 53.416 52.037 0.005 0.000 0.692 296 A CB -0.393 18.621 19.000 0.022 0.000 0.799 296 A HN 0.447 nan 8.150 nan 0.000 0.458 297 R N -0.947 119.558 120.500 0.009 0.000 2.223 297 R HA -0.001 4.339 4.340 -0.000 0.000 0.198 297 R C 1.437 177.740 176.300 0.006 0.000 0.984 297 R CA 0.876 56.983 56.100 0.012 0.000 1.018 297 R CB 0.012 30.322 30.300 0.017 0.000 0.945 297 R HN 0.452 nan 8.270 nan 0.000 0.479 298 D N 0.208 120.607 120.400 -0.002 0.000 2.240 298 D HA -0.074 4.566 4.640 -0.000 0.000 0.206 298 D C 0.057 176.353 176.300 -0.008 0.000 0.963 298 D CA 0.302 54.298 54.000 -0.006 0.000 0.863 298 D CB 0.366 41.158 40.800 -0.014 0.000 0.973 298 D HN 0.021 nan 8.370 nan 0.000 0.501 299 R N 0.152 120.646 120.500 -0.010 0.000 2.298 299 R HA 0.347 4.687 4.340 -0.000 0.000 0.310 299 R C 0.100 176.399 176.300 -0.002 0.000 1.068 299 R CA -0.177 55.917 56.100 -0.009 0.000 0.957 299 R CB 0.999 31.291 30.300 -0.014 0.000 1.003 299 R HN -0.103 nan 8.270 nan 0.000 0.454 300 G N 7.179 115.978 108.800 -0.001 0.000 2.770 300 G HA2 0.238 4.198 3.960 -0.000 0.000 0.307 300 G HA3 0.238 4.198 3.960 -0.000 0.000 0.307 300 G C 0.439 175.341 174.900 0.004 0.000 0.863 300 G CA -0.678 44.423 45.100 0.003 0.000 1.595 300 G HN 0.722 nan 8.290 nan 0.000 0.496 301 I N 1.058 121.632 120.570 0.007 0.000 2.575 301 I HA 0.454 4.624 4.170 -0.000 0.000 0.285 301 I C -1.203 174.920 176.117 0.010 0.000 1.085 301 I CA -1.912 59.393 61.300 0.008 0.000 1.403 301 I CB 0.497 38.503 38.000 0.010 0.000 1.409 301 I HN 0.197 nan 8.210 nan 0.000 0.557 302 P HA 0.158 nan 4.420 nan 0.000 0.282 302 P C -0.486 176.823 177.300 0.015 0.000 1.286 302 P CA -0.552 62.554 63.100 0.011 0.000 0.777 302 P CB 0.496 32.202 31.700 0.010 0.000 1.184 303 M N 0.548 120.157 119.600 0.016 0.000 2.802 303 M HA 0.013 4.493 4.480 -0.000 0.000 0.335 303 M C 0.704 177.018 176.300 0.023 0.000 1.744 303 M CA 0.720 56.032 55.300 0.020 0.000 1.363 303 M CB -0.652 31.959 32.600 0.018 0.000 1.965 303 M HN 0.334 nan 8.290 nan 0.000 0.460 304 E N 1.910 122.127 120.200 0.028 0.000 2.330 304 E HA 0.196 4.546 4.350 -0.000 0.000 0.256 304 E C -0.654 175.973 176.600 0.047 0.000 1.146 304 E CA -0.493 55.927 56.400 0.033 0.000 0.945 304 E CB 0.869 30.587 29.700 0.031 0.000 1.182 304 E HN 0.382 nan 8.360 nan 0.000 0.480 305 E N 0.672 120.906 120.200 0.058 0.000 2.265 305 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 305 E C -1.058 175.613 176.600 0.119 0.000 1.067 305 E CA -0.055 56.395 56.400 0.084 0.000 0.900 305 E CB 0.018 29.775 29.700 0.095 0.000 1.017 305 E HN 0.287 nan 8.360 nan 0.000 0.431 306 L N 5.197 126.488 121.223 0.112 0.000 2.367 306 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 306 L C -0.079 176.913 176.870 0.204 0.000 1.129 306 L CA 0.136 55.054 54.840 0.131 0.000 0.839 306 L CB 0.417 42.520 42.059 0.074 0.000 1.133 306 L HN 0.505 nan 8.230 nan 0.000 0.453 307 W N 4.227 125.531 121.300 0.006 0.000 2.578 307 W HA 0.385 5.045 4.660 -0.000 0.000 0.346 307 W C -0.255 176.267 176.519 0.005 0.000 1.075 307 W CA -0.933 56.415 57.345 0.005 0.000 1.233 307 W CB 1.490 30.953 29.460 0.006 0.000 1.358 307 W HN 0.527 nan 8.180 nan 0.000 0.574 308 K N 0.000 120.108 120.400 -0.487 0.000 2.780 308 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 308 K CA 0.000 56.097 56.287 -0.316 0.000 0.838 308 K CB 0.000 32.244 32.500 -0.426 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543