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 1dsy_1_A DATA FIRST_RESID 156 DATA SEQUENCE TEKRGRIYLK AEVTDEKLHV TVRDAKNLIP MDPNGLSDPY VKLKLIPDPK DATA SEQUENCE NESKQKTKTI RSTLNPQWNE SFTFKLKPSD KDRRLSVEIW DWDRTTRNDF DATA SEQUENCE MGSLSFGVSE LMKMPASGWY KLLNQEEGEY YNVPIPE 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 156 T HA 0.000 nan 4.350 nan 0.000 0.228 156 T C 0.000 174.689 174.700 -0.018 0.000 1.109 156 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 156 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 157 E N 0.272 120.467 120.200 -0.008 0.000 2.790 157 E HA 0.561 4.908 4.350 -0.005 0.000 0.298 157 E C 0.276 176.879 176.600 0.005 0.000 1.166 157 E CA 0.846 57.246 56.400 0.001 0.000 0.924 157 E CB -0.495 29.211 29.700 0.011 0.000 1.144 157 E HN 1.067 nan 8.360 nan 0.000 0.455 158 K N -0.307 120.096 120.400 0.005 0.000 5.968 158 K HA -0.409 3.908 4.320 -0.005 0.000 0.416 158 K C 1.438 178.040 176.600 0.002 0.000 0.672 158 K CA 3.116 59.407 56.287 0.007 0.000 1.347 158 K CB -0.593 31.915 32.500 0.015 0.000 1.063 158 K HN 0.652 nan 8.250 nan 0.000 0.824 159 R N 0.805 121.306 120.500 0.001 0.000 2.426 159 R HA 0.213 4.550 4.340 -0.005 0.000 0.263 159 R C 0.747 177.043 176.300 -0.005 0.000 0.961 159 R CA 0.276 56.368 56.100 -0.013 0.000 1.086 159 R CB 0.797 31.079 30.300 -0.030 0.000 1.186 159 R HN 0.658 nan 8.270 nan 0.000 0.537 160 G N 2.142 110.947 108.800 0.007 0.000 2.681 160 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.220 160 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.220 160 G C -0.783 174.156 174.900 0.065 0.000 1.353 160 G CA -0.301 44.814 45.100 0.024 0.000 0.872 160 G HN 0.428 nan 8.290 nan 0.000 0.557 161 R N -1.309 119.268 120.500 0.128 0.000 2.799 161 R HA 0.857 5.194 4.340 -0.005 0.000 0.270 161 R C -0.904 175.672 176.300 0.461 0.000 1.010 161 R CA -0.960 55.295 56.100 0.259 0.000 0.916 161 R CB 1.934 32.382 30.300 0.246 0.000 1.228 161 R HN 1.338 nan 8.270 nan 0.000 0.469 162 I N 0.587 121.480 120.570 0.540 0.000 2.769 162 I HA 0.432 4.599 4.170 -0.005 0.000 0.298 162 I C -1.782 174.538 176.117 0.337 0.000 1.128 162 I CA -1.263 60.324 61.300 0.477 0.000 1.031 162 I CB 2.577 40.756 38.000 0.297 0.000 1.235 162 I HN 0.761 nan 8.210 nan 0.000 0.423 163 Y N 7.307 127.482 120.300 -0.209 0.000 2.342 163 Y HA 0.674 5.221 4.550 -0.005 0.000 0.338 163 Y C -1.441 174.371 175.900 -0.148 0.000 0.965 163 Y CA -0.418 57.360 58.100 -0.537 0.000 1.159 163 Y CB 0.874 38.538 38.460 -1.327 0.000 1.157 163 Y HN 0.384 nan 8.280 nan 0.000 0.486 164 L N 5.458 126.593 121.223 -0.146 0.000 2.301 164 L HA 0.666 5.003 4.340 -0.005 0.000 0.264 164 L C -0.921 175.871 176.870 -0.129 0.000 1.016 164 L CA -1.247 53.569 54.840 -0.040 0.000 0.821 164 L CB 2.368 44.402 42.059 -0.041 0.000 1.346 164 L HN 0.410 nan 8.230 nan 0.000 0.429 165 K N 1.138 121.508 120.400 -0.050 0.000 2.482 165 K HA 0.817 5.134 4.320 -0.005 0.000 0.251 165 K C -1.559 174.989 176.600 -0.087 0.000 0.936 165 K CA -0.633 55.620 56.287 -0.057 0.000 0.791 165 K CB 2.609 35.128 32.500 0.031 0.000 1.213 165 K HN 0.706 nan 8.250 nan 0.000 0.428 166 A N 3.096 125.818 122.820 -0.162 0.000 2.485 166 A HA 0.400 4.717 4.320 -0.005 0.000 0.285 166 A C -1.463 176.030 177.584 -0.152 0.000 1.045 166 A CA -0.825 51.104 52.037 -0.180 0.000 0.792 166 A CB 0.869 19.631 19.000 -0.398 0.000 1.307 166 A HN 0.796 nan 8.150 nan 0.000 0.406 167 E N 1.203 121.380 120.200 -0.038 0.000 2.314 167 E HA 0.657 5.004 4.350 -0.005 0.000 0.272 167 E C -1.381 175.233 176.600 0.023 0.000 0.884 167 E CA -1.027 55.364 56.400 -0.014 0.000 0.753 167 E CB 2.190 31.902 29.700 0.020 0.000 1.213 167 E HN 0.228 nan 8.360 nan 0.000 0.432 168 V N 2.652 122.564 119.914 -0.003 0.000 2.385 168 V HA 0.276 4.393 4.120 -0.005 0.000 0.269 168 V C -0.137 175.972 176.094 0.024 0.000 1.043 168 V CA -0.114 62.182 62.300 -0.007 0.000 0.906 168 V CB 1.249 33.057 31.823 -0.024 0.000 0.995 168 V HN 0.946 nan 8.190 nan 0.000 0.467 169 T N 3.201 117.779 114.554 0.041 0.000 3.571 169 T HA 0.245 4.592 4.350 -0.005 0.000 0.292 169 T C 0.260 174.992 174.700 0.054 0.000 0.994 169 T CA -0.192 61.952 62.100 0.073 0.000 0.996 169 T CB -0.145 68.816 68.868 0.155 0.000 1.185 169 T HN 0.877 nan 8.240 nan 0.000 0.482 170 D N 1.202 121.611 120.400 0.015 0.000 2.093 170 D HA 0.045 4.682 4.640 -0.005 0.000 0.067 170 D C -0.668 175.632 176.300 -0.000 0.000 1.444 170 D CA -0.041 53.966 54.000 0.012 0.000 1.102 170 D CB 0.408 41.209 40.800 0.002 0.000 2.831 170 D HN 0.189 nan 8.370 nan 0.000 0.196 171 E N 0.245 120.437 120.200 -0.014 0.000 2.969 171 E HA 0.089 4.436 4.350 -0.005 0.000 0.120 171 E C -1.010 175.574 176.600 -0.028 0.000 0.851 171 E CA -0.029 56.363 56.400 -0.014 0.000 1.477 171 E CB 1.108 30.805 29.700 -0.004 0.000 0.952 171 E HN 0.171 nan 8.360 nan 0.000 0.388 172 K N 0.964 121.326 120.400 -0.063 0.000 2.345 172 K HA 0.573 4.890 4.320 -0.005 0.000 0.255 172 K C -1.006 175.459 176.600 -0.225 0.000 0.934 172 K CA -0.930 55.270 56.287 -0.143 0.000 0.801 172 K CB 2.043 34.424 32.500 -0.198 0.000 1.137 172 K HN -0.050 nan 8.250 nan 0.000 0.424 173 L N 4.070 125.197 121.223 -0.160 0.000 2.272 173 L HA 0.364 4.701 4.340 -0.005 0.000 0.289 173 L C -1.227 175.580 176.870 -0.105 0.000 1.032 173 L CA -0.156 54.630 54.840 -0.090 0.000 0.810 173 L CB 0.606 42.677 42.059 0.020 0.000 1.205 173 L HN 0.697 nan 8.230 nan 0.000 0.422 174 H N 4.698 123.824 119.070 0.094 0.000 2.467 174 H HA 0.625 5.178 4.556 -0.005 0.000 0.326 174 H C -0.944 174.438 175.328 0.090 0.000 1.094 174 H CA -0.515 55.589 56.048 0.093 0.000 1.253 174 H CB 1.931 31.718 29.762 0.042 0.000 1.439 174 H HN 0.421 nan 8.280 nan 0.000 0.479 175 V N 3.157 123.238 119.914 0.279 0.000 2.638 175 V HA 0.259 4.376 4.120 -0.005 0.000 0.306 175 V C 0.068 176.304 176.094 0.238 0.000 1.052 175 V CA -0.679 61.747 62.300 0.211 0.000 0.885 175 V CB 2.271 34.235 31.823 0.236 0.000 0.999 175 V HN 0.780 nan 8.190 nan 0.000 0.424 176 T N 3.724 118.373 114.554 0.159 0.000 2.809 176 T HA 0.506 4.853 4.350 -0.005 0.000 0.284 176 T C -0.496 174.310 174.700 0.176 0.000 0.992 176 T CA -0.341 61.857 62.100 0.162 0.000 0.957 176 T CB 1.542 70.474 68.868 0.107 0.000 0.942 176 T HN 0.348 nan 8.240 nan 0.000 0.439 177 V N 5.090 125.143 119.914 0.231 0.000 2.350 177 V HA 0.391 4.508 4.120 -0.005 0.000 0.276 177 V C 1.179 177.442 176.094 0.281 0.000 1.028 177 V CA -0.432 62.004 62.300 0.226 0.000 0.860 177 V CB 1.232 33.160 31.823 0.175 0.000 0.990 177 V HN 0.769 nan 8.190 nan 0.000 0.453 178 R N 2.670 123.329 120.500 0.266 0.000 2.005 178 R HA 0.181 4.518 4.340 -0.005 0.000 0.213 178 R C 0.031 176.483 176.300 0.253 0.000 1.308 178 R CA 1.028 57.246 56.100 0.196 0.000 1.022 178 R CB 0.382 30.708 30.300 0.044 0.000 0.883 178 R HN 0.932 nan 8.270 nan 0.000 0.470 179 D N -1.424 119.102 120.400 0.209 0.000 2.615 179 D HA 0.441 5.077 4.640 -0.005 0.000 0.267 179 D C -1.625 174.873 176.300 0.330 0.000 1.236 179 D CA -0.735 53.388 54.000 0.204 0.000 0.839 179 D CB 1.584 42.437 40.800 0.090 0.000 1.380 179 D HN 0.270 nan 8.370 nan 0.000 0.433 180 A N -0.071 122.933 122.820 0.307 0.000 2.430 180 A HA 0.777 5.094 4.320 -0.005 0.000 0.300 180 A C -0.893 176.882 177.584 0.318 0.000 1.124 180 A CA -0.791 51.495 52.037 0.415 0.000 0.766 180 A CB 1.685 20.912 19.000 0.379 0.000 1.328 180 A HN 0.461 nan 8.150 nan 0.000 0.424 181 K N 0.933 121.499 120.400 0.277 0.000 2.469 181 K HA 0.417 4.734 4.320 -0.005 0.000 0.254 181 K C -0.909 175.713 176.600 0.037 0.000 0.939 181 K CA -0.995 55.347 56.287 0.092 0.000 0.812 181 K CB 1.546 34.006 32.500 -0.066 0.000 1.301 181 K HN 0.704 nan 8.250 nan 0.000 0.433 182 N N 1.283 119.984 118.700 0.002 0.000 2.735 182 N HA -0.204 4.533 4.740 -0.005 0.000 0.248 182 N C -0.479 175.036 175.510 0.007 0.000 1.083 182 N CA 0.697 53.743 53.050 -0.007 0.000 0.703 182 N CB -1.335 37.135 38.487 -0.028 0.000 1.005 182 N HN 0.499 nan 8.380 nan 0.000 0.550 183 L N 0.528 121.763 121.223 0.020 0.000 2.467 183 L HA 0.228 4.565 4.340 -0.005 0.000 0.270 183 L C 1.434 178.305 176.870 0.002 0.000 1.205 183 L CA -0.070 54.779 54.840 0.015 0.000 0.828 183 L CB 0.351 42.429 42.059 0.032 0.000 1.101 183 L HN 0.070 nan 8.230 nan 0.000 0.479 184 I N 3.595 124.157 120.570 -0.012 0.000 2.441 184 I HA 0.140 4.307 4.170 -0.005 0.000 0.287 184 I C -1.807 174.311 176.117 0.002 0.000 1.049 184 I CA -1.704 59.592 61.300 -0.008 0.000 1.381 184 I CB 0.964 38.955 38.000 -0.015 0.000 1.409 184 I HN 0.355 nan 8.210 nan 0.000 0.523 185 P HA 0.060 nan 4.420 nan 0.000 0.271 185 P C -0.319 176.997 177.300 0.027 0.000 1.226 185 P CA -0.120 62.994 63.100 0.023 0.000 0.765 185 P CB 1.047 32.760 31.700 0.021 0.000 0.835 186 M N 1.141 120.765 119.600 0.040 0.000 2.412 186 M HA 0.239 4.716 4.480 -0.005 0.000 0.315 186 M C -0.264 176.069 176.300 0.055 0.000 1.092 186 M CA 0.097 55.425 55.300 0.046 0.000 0.974 186 M CB -0.060 32.571 32.600 0.051 0.000 1.437 186 M HN 0.256 nan 8.290 nan 0.000 0.524 187 D N -0.293 120.139 120.400 0.054 0.000 2.490 187 D HA 0.385 5.022 4.640 -0.005 0.000 0.232 187 D C -1.843 174.482 176.300 0.042 0.000 1.053 187 D CA -1.313 52.720 54.000 0.054 0.000 0.914 187 D CB 1.916 42.758 40.800 0.071 0.000 1.431 187 D HN -0.174 nan 8.370 nan 0.000 0.483 188 P HA -0.124 nan 4.420 nan 0.000 0.217 188 P C 0.706 178.024 177.300 0.030 0.000 1.148 188 P CA 1.073 64.192 63.100 0.030 0.000 0.828 188 P CB 0.161 31.878 31.700 0.028 0.000 0.783 189 N N -1.051 117.670 118.700 0.036 0.000 2.370 189 N HA 0.073 4.810 4.740 -0.005 0.000 0.198 189 N C 1.081 176.609 175.510 0.029 0.000 1.156 189 N CA 0.647 53.716 53.050 0.032 0.000 0.839 189 N CB -1.117 37.392 38.487 0.037 0.000 0.989 189 N HN 0.140 nan 8.380 nan 0.000 0.468 190 G N -0.570 108.248 108.800 0.029 0.000 2.143 190 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.248 190 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.248 190 G C -0.276 174.640 174.900 0.028 0.000 0.991 190 G CA 0.831 45.946 45.100 0.025 0.000 0.689 190 G HN 0.404 nan 8.290 nan 0.000 0.522 191 L N -1.121 120.125 121.223 0.038 0.000 2.192 191 L HA 0.924 5.261 4.340 -0.005 0.000 0.250 191 L C 0.559 177.466 176.870 0.061 0.000 1.114 191 L CA -0.465 54.401 54.840 0.043 0.000 1.065 191 L CB 1.851 43.936 42.059 0.044 0.000 1.609 191 L HN 0.634 nan 8.230 nan 0.000 0.495 192 S N -2.354 113.392 115.700 0.078 0.000 2.595 192 S HA 0.404 4.871 4.470 -0.005 0.000 0.270 192 S C -2.116 172.575 174.600 0.151 0.000 1.145 192 S CA -0.961 57.308 58.200 0.115 0.000 0.825 192 S CB 1.941 65.199 63.200 0.097 0.000 1.107 192 S HN 0.515 nan 8.310 nan 0.000 0.461 193 D N 2.645 123.184 120.400 0.231 0.000 2.483 193 D HA 0.328 4.965 4.640 -0.005 0.000 0.281 193 D C -2.588 173.947 176.300 0.393 0.000 1.174 193 D CA -0.995 53.180 54.000 0.292 0.000 0.938 193 D CB 1.269 42.296 40.800 0.378 0.000 1.002 193 D HN 0.364 nan 8.370 nan 0.000 0.501 194 P HA 0.108 nan 4.420 nan 0.000 0.274 194 P C -0.897 176.851 177.300 0.747 0.000 1.231 194 P CA -0.107 63.264 63.100 0.453 0.000 0.790 194 P CB 0.638 32.593 31.700 0.426 0.000 0.951 195 Y N -0.909 119.671 120.300 0.467 0.000 2.592 195 Y HA 0.602 5.150 4.550 -0.004 0.000 0.334 195 Y C -1.679 174.154 175.900 -0.112 0.000 1.136 195 Y CA -1.443 56.781 58.100 0.208 0.000 1.042 195 Y CB 0.543 39.119 38.460 0.193 0.000 1.325 195 Y HN 0.101 nan 8.280 nan 0.000 0.457 196 V N 2.619 122.295 119.914 -0.396 0.000 2.483 196 V HA 0.496 4.613 4.120 -0.005 0.000 0.295 196 V C -0.416 175.594 176.094 -0.140 0.000 1.035 196 V CA -1.074 60.990 62.300 -0.392 0.000 0.896 196 V CB 1.605 33.046 31.823 -0.636 0.000 0.986 196 V HN 0.750 nan 8.190 nan 0.000 0.447 197 K N 3.987 124.358 120.400 -0.048 0.000 2.244 197 K HA 0.689 5.006 4.320 -0.005 0.000 0.260 197 K C -1.438 175.131 176.600 -0.053 0.000 0.951 197 K CA -0.578 55.716 56.287 0.011 0.000 0.826 197 K CB 1.609 34.192 32.500 0.138 0.000 1.108 197 K HN 0.536 nan 8.250 nan 0.000 0.433 198 L N 3.277 124.441 121.223 -0.097 0.000 2.346 198 L HA 0.562 4.899 4.340 -0.005 0.000 0.276 198 L C -0.461 176.435 176.870 0.044 0.000 1.006 198 L CA -0.778 54.032 54.840 -0.050 0.000 0.817 198 L CB 1.847 43.869 42.059 -0.062 0.000 1.272 198 L HN 0.538 nan 8.230 nan 0.000 0.421 199 K N 2.886 123.262 120.400 -0.039 0.000 2.546 199 K HA 0.535 4.852 4.320 -0.005 0.000 0.264 199 K C -1.752 174.730 176.600 -0.196 0.000 0.937 199 K CA -0.663 55.594 56.287 -0.051 0.000 0.833 199 K CB 2.345 34.840 32.500 -0.008 0.000 1.378 199 K HN 0.499 nan 8.250 nan 0.000 0.432 200 L N 6.117 127.214 121.223 -0.209 0.000 2.255 200 L HA 0.459 4.796 4.340 -0.005 0.000 0.289 200 L C -0.042 176.756 176.870 -0.121 0.000 1.046 200 L CA -0.793 53.906 54.840 -0.236 0.000 0.816 200 L CB 0.569 42.483 42.059 -0.241 0.000 1.197 200 L HN 0.536 nan 8.230 nan 0.000 0.427 201 I N 2.337 122.839 120.570 -0.113 0.000 2.562 201 I HA 0.647 4.814 4.170 -0.005 0.000 0.301 201 I C -2.430 173.640 176.117 -0.079 0.000 1.003 201 I CA -2.498 58.751 61.300 -0.085 0.000 1.127 201 I CB 1.885 39.829 38.000 -0.093 0.000 1.304 201 I HN 0.286 nan 8.210 nan 0.000 0.446 202 P HA 0.128 nan 4.420 nan 0.000 0.274 202 P C -1.139 176.139 177.300 -0.036 0.000 1.231 202 P CA 0.068 63.139 63.100 -0.048 0.000 0.790 202 P CB 1.043 32.721 31.700 -0.037 0.000 0.951 203 D N 1.911 122.295 120.400 -0.027 0.000 2.443 203 D HA 0.264 4.901 4.640 -0.005 0.000 0.281 203 D C -1.707 174.588 176.300 -0.008 0.000 1.210 203 D CA -2.149 51.842 54.000 -0.014 0.000 0.875 203 D CB 0.199 40.993 40.800 -0.010 0.000 1.125 203 D HN 0.006 nan 8.370 nan 0.000 0.503 204 P HA -0.134 nan 4.420 nan 0.000 0.216 204 P C 0.678 177.977 177.300 -0.002 0.000 1.150 204 P CA 1.216 64.313 63.100 -0.005 0.000 0.843 204 P CB 0.325 32.022 31.700 -0.004 0.000 0.787 205 K N -2.120 118.281 120.400 0.001 0.000 2.374 205 K HA 0.122 4.439 4.320 -0.005 0.000 0.196 205 K C -0.077 176.525 176.600 0.004 0.000 1.023 205 K CA -0.054 56.234 56.287 0.003 0.000 1.103 205 K CB -0.357 32.145 32.500 0.005 0.000 0.848 205 K HN 0.043 nan 8.250 nan 0.000 0.528 206 N N 2.045 120.748 118.700 0.005 0.000 2.726 206 N HA -0.159 4.578 4.740 -0.005 0.000 0.253 206 N C -0.358 175.161 175.510 0.015 0.000 1.059 206 N CA 0.377 53.431 53.050 0.007 0.000 0.701 206 N CB -0.418 38.070 38.487 0.001 0.000 0.899 206 N HN 0.337 nan 8.380 nan 0.000 0.548 207 E N -1.593 118.621 120.200 0.024 0.000 2.562 207 E HA 0.073 4.420 4.350 -0.005 0.000 0.214 207 E C 0.699 177.336 176.600 0.061 0.000 0.979 207 E CA 0.521 56.940 56.400 0.033 0.000 1.002 207 E CB 0.558 30.275 29.700 0.028 0.000 1.048 207 E HN 0.495 nan 8.360 nan 0.000 0.488 208 S N 0.483 116.233 115.700 0.084 0.000 2.539 208 S HA 0.125 4.592 4.470 -0.005 0.000 0.221 208 S C 0.726 175.453 174.600 0.212 0.000 0.987 208 S CA -0.383 57.924 58.200 0.178 0.000 0.929 208 S CB 0.014 63.320 63.200 0.177 0.000 0.832 208 S HN -0.027 nan 8.310 nan 0.000 0.492 209 K N 2.229 122.691 120.400 0.104 0.000 2.453 209 K HA 0.075 4.392 4.320 -0.005 0.000 0.280 209 K C -0.297 176.333 176.600 0.049 0.000 1.045 209 K CA 0.479 56.810 56.287 0.074 0.000 1.059 209 K CB 0.234 32.752 32.500 0.030 0.000 0.901 209 K HN 0.424 nan 8.250 nan 0.000 0.475 210 Q N 3.253 123.068 119.800 0.024 0.000 2.433 210 Q HA 0.398 4.735 4.340 -0.005 0.000 0.279 210 Q C -1.290 174.616 176.000 -0.156 0.000 1.105 210 Q CA -1.049 54.708 55.803 -0.077 0.000 0.815 210 Q CB 2.641 31.257 28.738 -0.203 0.000 1.403 210 Q HN 0.502 nan 8.270 nan 0.000 0.435 211 K N 0.563 120.899 120.400 -0.107 0.000 2.542 211 K HA 0.355 4.672 4.320 -0.005 0.000 0.259 211 K C -0.774 175.875 176.600 0.083 0.000 0.932 211 K CA -0.341 55.908 56.287 -0.062 0.000 0.820 211 K CB 2.017 34.535 32.500 0.030 0.000 1.345 211 K HN 0.779 nan 8.250 nan 0.000 0.432 212 T N -0.054 114.531 114.554 0.053 0.000 2.770 212 T HA 0.344 4.691 4.350 -0.005 0.000 0.281 212 T C 0.212 175.003 174.700 0.150 0.000 0.981 212 T CA -0.533 61.674 62.100 0.180 0.000 0.955 212 T CB 0.700 69.461 68.868 -0.179 0.000 1.060 212 T HN 0.543 nan 8.240 nan 0.000 0.531 213 K N 0.225 120.757 120.400 0.220 0.000 2.120 213 K HA 0.384 4.701 4.320 -0.005 0.000 0.245 213 K C 0.009 176.795 176.600 0.309 0.000 1.024 213 K CA -0.498 55.901 56.287 0.186 0.000 0.906 213 K CB 0.397 33.001 32.500 0.175 0.000 1.051 213 K HN 0.577 nan 8.250 nan 0.000 0.491 214 T N 1.626 116.271 114.554 0.152 0.000 2.837 214 T HA 0.388 4.735 4.350 -0.005 0.000 0.285 214 T C 0.052 174.863 174.700 0.184 0.000 0.984 214 T CA -0.472 61.763 62.100 0.224 0.000 1.049 214 T CB 0.355 69.177 68.868 -0.076 0.000 0.947 214 T HN 0.288 nan 8.240 nan 0.000 0.472 215 I N 3.574 124.294 120.570 0.250 0.000 2.355 215 I HA 0.362 4.529 4.170 -0.005 0.000 0.288 215 I C 0.602 176.766 176.117 0.077 0.000 0.999 215 I CA -0.817 60.526 61.300 0.073 0.000 1.163 215 I CB 1.217 39.161 38.000 -0.094 0.000 1.316 215 I HN 0.366 nan 8.210 nan 0.000 0.454 216 R N 3.666 124.189 120.500 0.038 0.000 2.531 216 R HA 0.339 4.676 4.340 -0.005 0.000 0.273 216 R C 0.388 176.716 176.300 0.048 0.000 1.070 216 R CA -0.443 55.695 56.100 0.063 0.000 1.112 216 R CB 0.786 31.110 30.300 0.039 0.000 1.049 216 R HN 0.664 nan 8.270 nan 0.000 0.508 217 S N 0.071 115.815 115.700 0.072 0.000 3.524 217 S HA -0.181 4.286 4.470 -0.005 0.000 0.377 217 S C -0.202 174.412 174.600 0.024 0.000 0.949 217 S CA 1.383 59.614 58.200 0.051 0.000 1.264 217 S CB -0.963 62.261 63.200 0.040 0.000 0.918 217 S HN 0.803 nan 8.310 nan 0.000 0.517 218 T N -0.399 114.169 114.554 0.023 0.000 2.885 218 T HA 0.596 4.943 4.350 -0.005 0.000 0.322 218 T C 0.125 174.822 174.700 -0.004 0.000 1.387 218 T CA -0.813 61.282 62.100 -0.008 0.000 1.041 218 T CB 1.002 69.839 68.868 -0.052 0.000 1.287 218 T HN 0.151 nan 8.240 nan 0.000 0.491 219 L N 2.602 123.817 121.223 -0.012 0.000 2.858 219 L HA 0.458 4.795 4.340 -0.005 0.000 0.251 219 L C 0.214 177.076 176.870 -0.013 0.000 1.149 219 L CA 0.030 54.869 54.840 -0.002 0.000 0.955 219 L CB 0.148 42.210 42.059 0.004 0.000 1.289 219 L HN 0.515 nan 8.230 nan 0.000 0.542 220 N N 0.362 119.035 118.700 -0.044 0.000 2.672 220 N HA 0.165 4.902 4.740 -0.005 0.000 0.295 220 N C -2.578 172.854 175.510 -0.130 0.000 1.924 220 N CA -0.828 52.195 53.050 -0.045 0.000 0.851 220 N CB 0.968 39.443 38.487 -0.019 0.000 1.281 220 N HN 0.002 nan 8.380 nan 0.000 0.494 221 P HA 0.008 nan 4.420 nan 0.000 0.270 221 P C -0.798 176.158 177.300 -0.573 0.000 1.223 221 P CA 0.073 62.833 63.100 -0.566 0.000 0.785 221 P CB 1.062 32.145 31.700 -1.028 0.000 0.923 222 Q N 1.071 120.548 119.800 -0.538 0.000 2.490 222 Q HA 0.142 4.479 4.340 -0.005 0.000 0.255 222 Q C 0.222 176.089 176.000 -0.222 0.000 0.997 222 Q CA -0.372 55.270 55.803 -0.268 0.000 0.709 222 Q CB 1.228 29.891 28.738 -0.124 0.000 1.255 222 Q HN 0.639 nan 8.270 nan 0.000 0.486 223 W N 1.160 122.501 121.300 0.068 0.000 2.481 223 W HA 0.019 4.675 4.660 -0.007 0.000 0.293 223 W C 0.535 177.084 176.519 0.050 0.000 1.201 223 W CA 0.040 57.430 57.345 0.076 0.000 1.328 223 W CB 0.124 29.659 29.460 0.125 0.000 1.112 223 W HN 0.663 nan 8.180 nan 0.000 0.546 224 N N 1.858 120.725 118.700 0.278 0.000 2.705 224 N HA -0.193 4.544 4.740 -0.005 0.000 0.255 224 N C -0.773 174.806 175.510 0.115 0.000 1.008 224 N CA 1.268 54.405 53.050 0.145 0.000 0.742 224 N CB -1.370 37.157 38.487 0.067 0.000 0.906 224 N HN 0.402 nan 8.380 nan 0.000 0.541 225 E N -0.368 119.924 120.200 0.153 0.000 2.256 225 E HA 0.548 4.895 4.350 -0.005 0.000 0.267 225 E C -0.657 175.892 176.600 -0.085 0.000 0.892 225 E CA -0.627 55.771 56.400 -0.004 0.000 0.775 225 E CB 1.636 31.368 29.700 0.054 0.000 1.207 225 E HN 0.032 nan 8.360 nan 0.000 0.420 226 S N 1.277 116.752 115.700 -0.374 0.000 2.600 226 S HA 0.723 5.190 4.470 -0.005 0.000 0.300 226 S C -1.203 172.951 174.600 -0.744 0.000 1.087 226 S CA -0.647 57.382 58.200 -0.285 0.000 0.965 226 S CB 0.682 63.809 63.200 -0.121 0.000 1.089 226 S HN 0.320 nan 8.310 nan 0.000 0.496 227 F N 0.097 120.058 119.950 0.017 0.000 2.626 227 F HA 0.608 5.132 4.527 -0.004 0.000 0.311 227 F C 0.229 176.006 175.800 -0.039 0.000 1.088 227 F CA -0.662 57.299 58.000 -0.064 0.000 0.949 227 F CB 2.058 40.986 39.000 -0.120 0.000 1.322 227 F HN 0.318 nan 8.300 nan 0.000 0.461 228 T N 1.486 116.026 114.554 -0.023 0.000 2.893 228 T HA 0.653 5.000 4.350 -0.005 0.000 0.293 228 T C -1.571 172.947 174.700 -0.303 0.000 1.027 228 T CA -0.574 61.488 62.100 -0.064 0.000 0.988 228 T CB 1.041 69.901 68.868 -0.014 0.000 1.043 228 T HN 0.270 nan 8.240 nan 0.000 0.461 229 F N 1.844 121.760 119.950 -0.057 0.000 2.507 229 F HA 0.514 5.039 4.527 -0.004 0.000 0.328 229 F C 0.320 176.074 175.800 -0.078 0.000 1.136 229 F CA -1.124 56.848 58.000 -0.047 0.000 0.930 229 F CB 1.723 40.697 39.000 -0.043 0.000 1.166 229 F HN 0.202 nan 8.300 nan 0.000 0.436 230 K N 3.688 124.146 120.400 0.097 0.000 2.379 230 K HA 0.424 4.741 4.320 -0.005 0.000 0.284 230 K C -0.743 175.894 176.600 0.061 0.000 1.044 230 K CA 0.173 56.485 56.287 0.042 0.000 0.974 230 K CB 0.388 32.904 32.500 0.025 0.000 0.962 230 K HN 0.571 nan 8.250 nan 0.000 0.474 231 L N 3.289 124.528 121.223 0.027 0.000 2.352 231 L HA 0.515 4.852 4.340 -0.005 0.000 0.269 231 L C 0.203 177.078 176.870 0.008 0.000 1.034 231 L CA -0.782 54.067 54.840 0.016 0.000 0.806 231 L CB 1.610 43.667 42.059 -0.004 0.000 1.244 231 L HN 0.537 nan 8.230 nan 0.000 0.447 232 K N 0.977 121.380 120.400 0.004 0.000 2.444 232 K HA 0.364 4.681 4.320 -0.005 0.000 0.252 232 K C -2.023 174.575 176.600 -0.002 0.000 0.993 232 K CA -1.560 54.729 56.287 0.003 0.000 0.847 232 K CB 2.196 34.699 32.500 0.005 0.000 1.340 232 K HN 0.114 nan 8.250 nan 0.000 0.446 233 P HA -0.088 nan 4.420 nan 0.000 0.218 233 P C 0.381 177.679 177.300 -0.004 0.000 1.148 233 P CA 1.169 64.267 63.100 -0.002 0.000 0.822 233 P CB 0.279 31.979 31.700 -0.000 0.000 0.784 234 S N -0.636 115.062 115.700 -0.003 0.000 2.660 234 S HA -0.049 4.418 4.470 -0.005 0.000 0.228 234 S C 0.881 175.475 174.600 -0.010 0.000 0.966 234 S CA 0.804 59.001 58.200 -0.005 0.000 0.940 234 S CB -0.607 62.592 63.200 -0.003 0.000 0.773 234 S HN 0.253 nan 8.310 nan 0.000 0.535 235 D N 0.774 121.166 120.400 -0.013 0.000 2.398 235 D HA 0.139 4.776 4.640 -0.005 0.000 0.210 235 D C 1.217 177.501 176.300 -0.026 0.000 1.094 235 D CA 0.100 54.085 54.000 -0.024 0.000 0.839 235 D CB 0.258 41.041 40.800 -0.028 0.000 0.963 235 D HN 0.337 nan 8.370 nan 0.000 0.506 236 K N 0.555 120.945 120.400 -0.016 0.000 2.148 236 K HA -0.054 4.263 4.320 -0.005 0.000 0.204 236 K C 0.906 177.499 176.600 -0.011 0.000 1.050 236 K CA 0.770 57.049 56.287 -0.012 0.000 0.942 236 K CB 0.323 32.820 32.500 -0.005 0.000 0.724 236 K HN 0.017 nan 8.250 nan 0.000 0.446 237 D N 0.513 120.906 120.400 -0.012 0.000 2.340 237 D HA 0.015 4.652 4.640 -0.005 0.000 0.220 237 D C 0.443 176.731 176.300 -0.020 0.000 1.039 237 D CA 0.367 54.361 54.000 -0.010 0.000 0.866 237 D CB 0.368 41.164 40.800 -0.006 0.000 0.913 237 D HN 0.150 nan 8.370 nan 0.000 0.523 238 R N 0.423 120.903 120.500 -0.033 0.000 2.546 238 R HA 0.591 4.928 4.340 -0.005 0.000 0.266 238 R C 0.353 176.618 176.300 -0.058 0.000 1.086 238 R CA -0.416 55.653 56.100 -0.051 0.000 1.160 238 R CB 1.289 31.551 30.300 -0.064 0.000 1.138 238 R HN -0.175 nan 8.270 nan 0.000 0.567 239 R N 0.416 120.870 120.500 -0.078 0.000 2.750 239 R HA 0.328 4.665 4.340 -0.005 0.000 0.281 239 R C -1.170 175.065 176.300 -0.109 0.000 0.972 239 R CA -1.132 54.925 56.100 -0.071 0.000 0.912 239 R CB 1.399 31.654 30.300 -0.075 0.000 1.187 239 R HN 0.256 nan 8.270 nan 0.000 0.464 240 L N 1.383 122.557 121.223 -0.081 0.000 2.281 240 L HA 0.300 4.636 4.340 -0.005 0.000 0.285 240 L C -0.353 176.474 176.870 -0.072 0.000 1.074 240 L CA 0.494 55.255 54.840 -0.132 0.000 0.817 240 L CB 1.408 43.414 42.059 -0.088 0.000 1.168 240 L HN 0.555 nan 8.230 nan 0.000 0.434 241 S N 4.491 120.125 115.700 -0.109 0.000 2.442 241 S HA 0.702 5.169 4.470 -0.005 0.000 0.297 241 S C -0.801 173.767 174.600 -0.053 0.000 1.131 241 S CA -0.618 57.537 58.200 -0.076 0.000 1.092 241 S CB 0.802 63.966 63.200 -0.060 0.000 0.998 241 S HN 0.492 nan 8.310 nan 0.000 0.478 242 V N 6.048 125.931 119.914 -0.052 0.000 2.376 242 V HA 0.493 4.610 4.120 -0.005 0.000 0.287 242 V C -0.469 175.592 176.094 -0.055 0.000 1.015 242 V CA -0.606 61.662 62.300 -0.054 0.000 0.834 242 V CB 1.240 33.035 31.823 -0.047 0.000 1.001 242 V HN 0.902 nan 8.190 nan 0.000 0.428 243 E N 4.981 125.166 120.200 -0.024 0.000 2.238 243 E HA 0.629 4.976 4.350 -0.005 0.000 0.267 243 E C -1.179 175.311 176.600 -0.183 0.000 0.887 243 E CA -0.780 55.582 56.400 -0.063 0.000 0.769 243 E CB 3.129 32.950 29.700 0.201 0.000 1.187 243 E HN 0.518 nan 8.360 nan 0.000 0.416 244 I N 2.170 122.475 120.570 -0.442 0.000 2.354 244 I HA 0.370 4.537 4.170 -0.005 0.000 0.292 244 I C -0.844 174.894 176.117 -0.631 0.000 0.989 244 I CA -0.608 60.451 61.300 -0.402 0.000 1.188 244 I CB 0.674 38.519 38.000 -0.259 0.000 1.342 244 I HN 0.382 nan 8.210 nan 0.000 0.457 245 W N 3.862 124.808 121.300 -0.590 0.000 2.799 245 W HA 0.343 5.000 4.660 -0.005 0.000 0.349 245 W C -0.474 175.851 176.519 -0.323 0.000 1.100 245 W CA -0.445 56.595 57.345 -0.508 0.000 1.174 245 W CB 1.226 30.330 29.460 -0.593 0.000 1.427 245 W HN 0.323 nan 8.180 nan 0.000 0.547 246 D N 1.167 121.697 120.400 0.217 0.000 2.392 246 D HA 0.103 4.740 4.640 -0.005 0.000 0.228 246 D C -1.054 175.515 176.300 0.449 0.000 1.074 246 D CA -0.604 53.573 54.000 0.295 0.000 0.838 246 D CB 0.486 41.394 40.800 0.180 0.000 1.067 246 D HN 0.325 nan 8.370 nan 0.000 0.511 247 W N 4.466 126.014 121.300 0.413 0.000 2.381 247 W HA 0.255 4.914 4.660 -0.002 0.000 0.321 247 W C -0.820 175.816 176.519 0.196 0.000 1.407 247 W CA 0.119 57.669 57.345 0.342 0.000 1.274 247 W CB 0.475 30.096 29.460 0.268 0.000 1.310 247 W HN 0.299 nan 8.180 nan 0.000 0.551 248 D N 4.938 125.070 120.400 -0.448 0.000 2.498 248 D HA 0.161 4.798 4.640 -0.005 0.000 0.247 248 D C 0.911 176.624 176.300 -0.979 0.000 1.070 248 D CA -0.627 53.088 54.000 -0.476 0.000 0.842 248 D CB 1.969 42.656 40.800 -0.187 0.000 1.361 248 D HN 0.535 nan 8.370 nan 0.000 0.484 249 R N 0.562 120.567 120.500 -0.823 0.000 2.112 249 R HA -0.045 4.292 4.340 -0.005 0.000 0.216 249 R C 1.214 177.333 176.300 -0.303 0.000 1.080 249 R CA 1.140 56.836 56.100 -0.673 0.000 0.996 249 R CB 0.138 30.255 30.300 -0.305 0.000 0.902 249 R HN 0.452 nan 8.270 nan 0.000 0.449 250 T N -1.839 112.597 114.554 -0.197 0.000 3.105 250 T HA 0.162 4.509 4.350 -0.005 0.000 0.253 250 T C 0.212 174.856 174.700 -0.094 0.000 1.047 250 T CA 0.150 62.185 62.100 -0.108 0.000 0.944 250 T CB 0.260 69.093 68.868 -0.058 0.000 1.016 250 T HN 0.330 nan 8.240 nan 0.000 0.544 251 T N -2.346 112.132 114.554 -0.126 0.000 2.792 251 T HA 0.737 5.084 4.350 -0.005 0.000 0.303 251 T C -0.180 174.461 174.700 -0.098 0.000 1.310 251 T CA -0.821 61.230 62.100 -0.082 0.000 1.007 251 T CB 1.158 70.000 68.868 -0.043 0.000 1.335 251 T HN 0.471 nan 8.240 nan 0.000 0.504 252 R N 1.394 121.867 120.500 -0.044 0.000 2.679 252 R HA 0.406 4.743 4.340 -0.005 0.000 0.268 252 R C 0.413 176.726 176.300 0.022 0.000 1.044 252 R CA -0.158 55.929 56.100 -0.021 0.000 1.105 252 R CB -1.128 29.185 30.300 0.022 0.000 0.989 252 R HN 0.760 nan 8.270 nan 0.000 0.447 253 N N 1.460 120.189 118.700 0.049 0.000 2.381 253 N HA 0.081 4.818 4.740 -0.005 0.000 0.241 253 N C -0.949 174.783 175.510 0.371 0.000 1.279 253 N CA -0.021 53.143 53.050 0.191 0.000 0.896 253 N CB 0.686 39.338 38.487 0.276 0.000 1.118 253 N HN 0.659 nan 8.380 nan 0.000 0.438 254 D N 0.585 121.202 120.400 0.362 0.000 2.256 254 D HA 0.135 4.772 4.640 -0.005 0.000 0.240 254 D C -0.228 176.188 176.300 0.192 0.000 1.062 254 D CA -0.392 53.783 54.000 0.292 0.000 0.832 254 D CB 0.842 41.730 40.800 0.146 0.000 1.135 254 D HN 0.295 nan 8.370 nan 0.000 0.484 255 F N 2.017 121.841 119.950 -0.211 0.000 2.572 255 F HA 0.018 4.542 4.527 -0.005 0.000 0.370 255 F C 1.105 176.636 175.800 -0.447 0.000 1.103 255 F CA 0.468 57.945 58.000 -0.872 0.000 1.286 255 F CB 0.571 39.024 39.000 -0.912 0.000 1.105 255 F HN 0.315 nan 8.300 nan 0.000 0.583 256 M N 3.864 122.700 119.600 -1.274 0.000 2.638 256 M HA 0.358 4.835 4.480 -0.005 0.000 0.256 256 M C 0.589 176.365 176.300 -0.872 0.000 1.282 256 M CA 0.488 55.337 55.300 -0.752 0.000 1.155 256 M CB 0.755 33.100 32.600 -0.426 0.000 1.345 256 M HN 0.723 nan 8.290 nan 0.000 0.523 257 G N 0.144 108.042 108.800 -1.504 0.000 2.377 257 G HA2 0.437 4.394 3.960 -0.005 0.000 0.297 257 G HA3 0.437 4.394 3.960 -0.005 0.000 0.297 257 G C -1.415 173.159 174.900 -0.543 0.000 1.547 257 G CA -0.318 44.330 45.100 -0.754 0.000 0.833 257 G HN 0.233 nan 8.290 nan 0.000 0.583 258 S N -1.204 114.451 115.700 -0.075 0.000 2.688 258 S HA 0.937 5.404 4.470 -0.005 0.000 0.275 258 S C -1.288 173.251 174.600 -0.101 0.000 1.175 258 S CA -0.841 57.341 58.200 -0.030 0.000 0.818 258 S CB 2.091 65.394 63.200 0.172 0.000 1.157 258 S HN 1.347 nan 8.310 nan 0.000 0.482 259 L N 0.145 121.275 121.223 -0.156 0.000 2.947 259 L HA 0.903 5.240 4.340 -0.005 0.000 0.272 259 L C -1.060 175.628 176.870 -0.304 0.000 1.071 259 L CA -0.192 54.467 54.840 -0.300 0.000 0.987 259 L CB 1.345 43.163 42.059 -0.402 0.000 1.577 259 L HN 1.318 nan 8.230 nan 0.000 0.373 260 S N -0.950 114.464 115.700 -0.476 0.000 2.580 260 S HA 0.796 5.263 4.470 -0.005 0.000 0.281 260 S C -1.777 172.522 174.600 -0.501 0.000 1.129 260 S CA -0.762 57.228 58.200 -0.350 0.000 0.862 260 S CB 0.673 63.753 63.200 -0.201 0.000 1.090 260 S HN 0.322 nan 8.310 nan 0.000 0.451 261 F N 0.842 120.719 119.950 -0.122 0.000 2.563 261 F HA 0.787 5.311 4.527 -0.005 0.000 0.316 261 F C 1.016 176.770 175.800 -0.077 0.000 1.076 261 F CA -0.361 57.584 58.000 -0.091 0.000 0.921 261 F CB 2.094 41.022 39.000 -0.120 0.000 1.209 261 F HN 0.998 nan 8.300 nan 0.000 0.462 262 G N 0.765 109.652 108.800 0.146 0.000 2.415 262 G HA2 0.412 4.369 3.960 -0.005 0.000 0.269 262 G HA3 0.412 4.369 3.960 -0.005 0.000 0.269 262 G C 0.637 175.567 174.900 0.051 0.000 1.209 262 G CA -0.556 44.583 45.100 0.065 0.000 0.835 262 G HN 0.572 nan 8.290 nan 0.000 0.534 263 V N 2.215 122.131 119.914 0.003 0.000 2.332 263 V HA -0.214 3.903 4.120 -0.005 0.000 0.248 263 V C 3.030 179.120 176.094 -0.007 0.000 1.055 263 V CA 2.497 64.784 62.300 -0.021 0.000 1.038 263 V CB -0.642 31.156 31.823 -0.042 0.000 0.651 263 V HN 0.717 nan 8.190 nan 0.000 0.450 264 S N -0.700 115.003 115.700 0.005 0.000 2.365 264 S HA -0.309 4.158 4.470 -0.005 0.000 0.225 264 S C 1.996 176.608 174.600 0.021 0.000 1.039 264 S CA 1.961 60.168 58.200 0.011 0.000 1.033 264 S CB -0.386 62.823 63.200 0.016 0.000 0.887 264 S HN 0.735 nan 8.310 nan 0.000 0.447 265 E N 0.794 121.018 120.200 0.040 0.000 2.070 265 E HA -0.189 4.158 4.350 -0.005 0.000 0.197 265 E C 1.909 178.533 176.600 0.040 0.000 1.004 265 E CA 1.180 57.617 56.400 0.061 0.000 0.805 265 E CB -0.194 29.573 29.700 0.111 0.000 0.744 265 E HN 0.444 nan 8.360 nan 0.000 0.451 266 L N 0.013 121.241 121.223 0.009 0.000 2.275 266 L HA -0.133 4.204 4.340 -0.005 0.000 0.215 266 L C 2.567 179.419 176.870 -0.030 0.000 1.119 266 L CA 0.547 55.358 54.840 -0.049 0.000 0.790 266 L CB -0.183 41.807 42.059 -0.114 0.000 0.919 266 L HN 0.289 nan 8.230 nan 0.000 0.443 267 M N -0.766 118.827 119.600 -0.012 0.000 2.200 267 M HA -0.165 4.312 4.480 -0.005 0.000 0.265 267 M C 2.185 178.487 176.300 0.003 0.000 1.066 267 M CA 1.623 56.920 55.300 -0.006 0.000 1.127 267 M CB -0.179 32.420 32.600 -0.002 0.000 1.379 267 M HN 0.116 nan 8.290 nan 0.000 0.420 268 K N 0.171 120.578 120.400 0.011 0.000 1.984 268 K HA -0.016 4.301 4.320 -0.005 0.000 0.209 268 K C 0.890 177.500 176.600 0.016 0.000 1.046 268 K CA 1.449 57.746 56.287 0.016 0.000 0.934 268 K CB -0.106 32.409 32.500 0.025 0.000 0.717 268 K HN 0.324 nan 8.250 nan 0.000 0.438 269 M N 1.201 120.811 119.600 0.017 0.000 2.324 269 M HA 0.400 4.877 4.480 -0.005 0.000 0.288 269 M C -2.739 173.560 176.300 -0.002 0.000 1.097 269 M CA -2.301 53.008 55.300 0.016 0.000 0.928 269 M CB 1.191 33.810 32.600 0.032 0.000 1.648 269 M HN -0.222 nan 8.290 nan 0.000 0.460 270 P HA 0.592 nan 4.420 nan 0.000 0.271 270 P C -0.315 176.951 177.300 -0.057 0.000 1.233 270 P CA -0.052 63.016 63.100 -0.052 0.000 0.789 270 P CB 0.843 32.526 31.700 -0.029 0.000 0.951 271 A N 1.061 123.790 122.820 -0.151 0.000 2.312 271 A HA 0.669 4.986 4.320 -0.005 0.000 0.326 271 A C -0.334 177.219 177.584 -0.050 0.000 1.172 271 A CA -0.226 51.750 52.037 -0.101 0.000 0.821 271 A CB 0.605 19.294 19.000 -0.519 0.000 1.166 271 A HN 0.389 nan 8.150 nan 0.000 0.493 272 S N 0.729 116.463 115.700 0.058 0.000 2.605 272 S HA 0.666 5.133 4.470 -0.005 0.000 0.279 272 S C -0.335 174.146 174.600 -0.197 0.000 1.166 272 S CA 0.707 58.864 58.200 -0.072 0.000 0.975 272 S CB 0.454 63.631 63.200 -0.038 0.000 1.111 272 S HN 2.804 nan 8.310 nan 0.000 0.465 273 G N 3.382 111.777 108.800 -0.675 0.000 2.316 273 G HA2 0.012 3.969 3.960 -0.005 0.000 0.349 273 G HA3 0.012 3.969 3.960 -0.005 0.000 0.349 273 G C -1.636 172.793 174.900 -0.785 0.000 1.274 273 G CA -0.643 43.918 45.100 -0.897 0.000 1.018 273 G HN 0.699 nan 8.290 nan 0.000 0.486 274 W N -0.134 120.999 121.300 -0.279 0.000 2.261 274 W HA 0.690 5.347 4.660 -0.005 0.000 0.323 274 W C -0.212 176.170 176.519 -0.229 0.000 1.243 274 W CA 0.058 57.372 57.345 -0.051 0.000 1.210 274 W CB 0.697 30.191 29.460 0.058 0.000 1.149 274 W HN 0.486 nan 8.180 nan 0.000 0.562 275 Y N 1.339 121.795 120.300 0.259 0.000 2.499 275 Y HA 0.279 4.826 4.550 -0.005 0.000 0.347 275 Y C 0.177 176.155 175.900 0.129 0.000 0.987 275 Y CA -1.824 56.362 58.100 0.143 0.000 1.044 275 Y CB 1.681 40.186 38.460 0.075 0.000 1.245 275 Y HN 0.234 nan 8.280 nan 0.000 0.461 276 K N 2.922 123.436 120.400 0.190 0.000 2.298 276 K HA 0.394 4.711 4.320 -0.005 0.000 0.280 276 K C -1.152 175.484 176.600 0.060 0.000 1.032 276 K CA -0.278 56.072 56.287 0.106 0.000 0.958 276 K CB 0.435 32.970 32.500 0.059 0.000 0.978 276 K HN 0.722 nan 8.250 nan 0.000 0.472 277 L N 6.333 127.581 121.223 0.043 0.000 2.290 277 L HA 0.249 4.586 4.340 -0.005 0.000 0.284 277 L C -0.079 176.775 176.870 -0.026 0.000 1.078 277 L CA -0.483 54.352 54.840 -0.009 0.000 0.815 277 L CB 0.587 42.635 42.059 -0.019 0.000 1.162 277 L HN 0.568 nan 8.230 nan 0.000 0.435 278 L N 2.760 123.950 121.223 -0.054 0.000 2.397 278 L HA 0.485 4.822 4.340 -0.005 0.000 0.266 278 L C 0.266 177.184 176.870 0.080 0.000 1.040 278 L CA -1.109 53.710 54.840 -0.036 0.000 0.800 278 L CB 0.557 42.505 42.059 -0.184 0.000 1.324 278 L HN 0.538 nan 8.230 nan 0.000 0.469 279 N N 0.284 119.030 118.700 0.078 0.000 2.424 279 N HA 0.007 4.744 4.740 -0.005 0.000 0.257 279 N C 0.494 175.985 175.510 -0.031 0.000 1.250 279 N CA -0.176 52.933 53.050 0.099 0.000 0.946 279 N CB 0.912 39.412 38.487 0.021 0.000 1.175 279 N HN 0.596 nan 8.380 nan 0.000 0.477 280 Q N 0.716 120.216 119.800 -0.501 0.000 2.061 280 Q HA -0.187 4.150 4.340 -0.005 0.000 0.204 280 Q C 1.102 176.924 176.000 -0.295 0.000 0.984 280 Q CA 1.662 56.968 55.803 -0.830 0.000 0.846 280 Q CB 0.146 27.980 28.738 -1.507 0.000 0.902 280 Q HN 0.568 nan 8.270 nan 0.000 0.421 281 E N -0.028 120.070 120.200 -0.171 0.000 2.028 281 E HA -0.213 4.134 4.350 -0.005 0.000 0.191 281 E C 1.925 178.623 176.600 0.163 0.000 0.988 281 E CA 1.419 57.818 56.400 -0.001 0.000 0.799 281 E CB -0.022 29.688 29.700 0.017 0.000 0.755 281 E HN 0.573 nan 8.360 nan 0.000 0.447 282 E N 0.218 120.513 120.200 0.159 0.000 2.208 282 E HA -0.087 4.260 4.350 -0.005 0.000 0.193 282 E C 2.146 178.877 176.600 0.218 0.000 0.988 282 E CA 0.943 57.535 56.400 0.321 0.000 0.828 282 E CB -0.311 29.586 29.700 0.329 0.000 0.763 282 E HN 0.180 nan 8.360 nan 0.000 0.478 283 G N 1.864 110.676 108.800 0.019 0.000 2.475 283 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.220 283 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.220 283 G C 1.309 176.145 174.900 -0.106 0.000 1.125 283 G CA 0.888 45.931 45.100 -0.095 0.000 0.755 283 G HN 0.367 nan 8.290 nan 0.000 0.565 284 E N -0.874 119.267 120.200 -0.099 0.000 2.511 284 E HA 0.015 4.362 4.350 -0.005 0.000 0.196 284 E C 1.164 177.540 176.600 -0.374 0.000 1.066 284 E CA 0.318 56.556 56.400 -0.269 0.000 0.871 284 E CB -0.001 29.457 29.700 -0.404 0.000 0.863 284 E HN 0.706 nan 8.360 nan 0.000 0.520 285 Y N -1.183 119.148 120.300 0.052 0.000 2.483 285 Y HA 0.116 4.663 4.550 -0.005 0.000 0.258 285 Y C 0.447 176.484 175.900 0.228 0.000 1.083 285 Y CA -0.282 57.898 58.100 0.134 0.000 1.283 285 Y CB 0.608 39.173 38.460 0.174 0.000 1.178 285 Y HN 0.035 nan 8.280 nan 0.000 0.515 286 Y N -1.345 118.981 120.300 0.042 0.000 2.818 286 Y HA 0.529 5.076 4.550 -0.005 0.000 0.341 286 Y C -1.850 173.980 175.900 -0.117 0.000 1.283 286 Y CA -2.098 55.985 58.100 -0.029 0.000 1.075 286 Y CB 0.853 39.326 38.460 0.022 0.000 1.370 286 Y HN -0.039 nan 8.280 nan 0.000 0.448 287 N N -0.530 118.089 118.700 -0.134 0.000 2.242 287 N HA 0.645 5.382 4.740 -0.005 0.000 0.292 287 N C -2.373 173.179 175.510 0.071 0.000 1.125 287 N CA -0.890 52.017 53.050 -0.239 0.000 0.783 287 N CB 2.684 40.864 38.487 -0.512 0.000 1.558 287 N HN 0.614 nan 8.380 nan 0.000 0.472 288 V N 1.349 121.322 119.914 0.099 0.000 2.380 288 V HA 0.553 4.670 4.120 -0.005 0.000 0.286 288 V C -2.163 173.989 176.094 0.097 0.000 1.015 288 V CA -1.321 61.063 62.300 0.140 0.000 0.834 288 V CB 1.219 33.117 31.823 0.125 0.000 1.009 288 V HN 0.772 nan 8.190 nan 0.000 0.428 289 P HA 0.419 nan 4.420 nan 0.000 0.274 289 P C -0.813 176.387 177.300 -0.165 0.000 1.237 289 P CA -0.198 62.693 63.100 -0.348 0.000 0.793 289 P CB 1.614 33.105 31.700 -0.349 0.000 0.977 290 I N 2.645 123.113 120.570 -0.170 0.000 2.418 290 I HA 0.301 4.468 4.170 -0.005 0.000 0.287 290 I C -2.343 173.775 176.117 0.003 0.000 1.008 290 I CA -2.188 59.093 61.300 -0.032 0.000 1.104 290 I CB 1.996 40.016 38.000 0.033 0.000 1.264 290 I HN 0.077 nan 8.210 nan 0.000 0.438 291 P HA 0.561 nan 4.420 nan 0.000 0.270 291 P C -0.293 177.027 177.300 0.033 0.000 1.551 291 P CA 0.453 63.568 63.100 0.026 0.000 1.049 291 P CB 0.932 32.639 31.700 0.011 0.000 1.397 292 E N 0.000 120.242 120.200 0.070 0.000 2.725 292 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 292 E CA 0.000 56.429 56.400 0.048 0.000 0.976 292 E CB 0.000 29.704 29.700 0.006 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440