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 2gwf_1_A DATA FIRST_RESID 180 DATA SEQUENCE SGAITAKELY TMMTDKNISL IIMDARRMQD YQDSCILHSL SVPEEAISPG DATA SEQUENCE VTASWIEAHL PDDSKDTWKK RGNVEYVVLL DWFSSAKDLQ IGTTLRSLKD DATA SEQUENCE ALFKWESKTV LRNEPLVLEG GYENWLLCYP QYTTNA 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 180 S HA 0.000 nan 4.470 nan 0.000 0.327 180 S C 0.000 174.587 174.600 -0.021 0.000 1.055 180 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 180 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 181 G N 0.461 109.235 108.800 -0.042 0.000 2.225 181 G HA2 0.314 4.274 3.960 -0.000 0.000 0.267 181 G HA3 0.314 4.274 3.960 -0.000 0.000 0.267 181 G C 0.217 175.085 174.900 -0.054 0.000 1.024 181 G CA 0.549 45.610 45.100 -0.064 0.000 0.784 181 G HN 1.912 nan 8.290 nan 0.000 0.507 182 A N -1.063 121.726 122.820 -0.051 0.000 2.556 182 A HA 0.936 5.256 4.320 -0.000 0.000 0.294 182 A C -0.720 176.831 177.584 -0.055 0.000 1.091 182 A CA -0.181 51.834 52.037 -0.037 0.000 0.704 182 A CB 2.053 21.047 19.000 -0.011 0.000 1.300 182 A HN 1.574 nan 8.150 nan 0.000 0.406 183 I N 0.702 121.253 120.570 -0.032 0.000 2.722 183 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 183 I C 0.130 176.268 176.117 0.035 0.000 1.267 183 I CA -0.139 61.143 61.300 -0.029 0.000 1.036 183 I CB 2.415 40.371 38.000 -0.075 0.000 1.281 183 I HN 0.944 nan 8.210 nan 0.000 0.423 184 T N 3.355 117.946 114.554 0.062 0.000 2.847 184 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 184 T C 1.167 175.991 174.700 0.206 0.000 0.984 184 T CA 0.045 62.215 62.100 0.116 0.000 0.988 184 T CB 1.682 70.608 68.868 0.097 0.000 1.040 184 T HN 0.722 nan 8.240 nan 0.000 0.528 185 A N 1.130 124.127 122.820 0.295 0.000 1.902 185 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 185 A C 2.344 180.240 177.584 0.519 0.000 1.181 185 A CA 1.583 53.944 52.037 0.540 0.000 0.623 185 A CB -0.879 18.429 19.000 0.513 0.000 0.818 185 A HN 0.941 nan 8.150 nan 0.000 0.443 186 K N -0.330 120.283 120.400 0.354 0.000 2.032 186 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 186 K C 1.973 178.695 176.600 0.202 0.000 1.048 186 K CA 1.843 58.292 56.287 0.270 0.000 0.927 186 K CB -0.245 32.359 32.500 0.174 0.000 0.712 186 K HN 0.625 nan 8.250 nan 0.000 0.441 187 E N 0.619 120.913 120.200 0.156 0.000 2.150 187 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 187 E C 1.929 178.588 176.600 0.097 0.000 0.985 187 E CA 0.700 57.155 56.400 0.092 0.000 0.814 187 E CB -0.000 29.723 29.700 0.039 0.000 0.752 187 E HN 0.107 nan 8.360 nan 0.000 0.466 188 L N -0.032 121.296 121.223 0.175 0.000 2.072 188 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 188 L C 2.166 179.192 176.870 0.261 0.000 1.079 188 L CA 1.548 56.495 54.840 0.179 0.000 0.752 188 L CB -0.552 41.616 42.059 0.182 0.000 0.906 188 L HN 0.120 nan 8.230 nan 0.000 0.436 189 Y N 0.217 120.629 120.300 0.187 0.000 2.165 189 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 189 Y C 2.338 178.220 175.900 -0.029 0.000 1.155 189 Y CA 2.494 60.560 58.100 -0.056 0.000 1.164 189 Y CB -0.724 37.185 38.460 -0.918 0.000 0.978 189 Y HN 0.243 nan 8.280 nan 0.000 0.513 190 T N 0.974 115.529 114.554 0.001 0.000 2.746 190 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 190 T C 2.003 176.668 174.700 -0.058 0.000 1.039 190 T CA 1.800 63.870 62.100 -0.050 0.000 1.142 190 T CB -0.343 68.551 68.868 0.043 0.000 0.866 190 T HN 0.370 nan 8.240 nan 0.000 0.444 191 M N 0.271 119.867 119.600 -0.008 0.000 2.080 191 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 191 M C 2.428 178.725 176.300 -0.004 0.000 1.068 191 M CA 1.774 57.075 55.300 0.003 0.000 1.109 191 M CB -0.424 32.184 32.600 0.013 0.000 1.342 191 M HN 0.290 nan 8.290 nan 0.000 0.405 192 M N -1.592 118.014 119.600 0.010 0.000 2.229 192 M HA -0.168 4.311 4.480 -0.000 0.000 0.264 192 M C 2.134 178.424 176.300 -0.017 0.000 1.063 192 M CA 1.514 56.832 55.300 0.030 0.000 1.114 192 M CB -0.427 32.272 32.600 0.165 0.000 1.387 192 M HN 0.269 nan 8.290 nan 0.000 0.420 193 T N -0.354 114.137 114.554 -0.106 0.000 2.978 193 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 193 T C 0.163 174.819 174.700 -0.073 0.000 1.063 193 T CA 0.657 62.683 62.100 -0.123 0.000 1.140 193 T CB -0.014 68.646 68.868 -0.347 0.000 0.886 193 T HN 0.184 nan 8.240 nan 0.000 0.470 194 D N 2.377 122.738 120.400 -0.064 0.000 2.468 194 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 194 D C 0.131 176.419 176.300 -0.020 0.000 1.155 194 D CA -0.113 53.869 54.000 -0.031 0.000 0.924 194 D CB 1.053 41.842 40.800 -0.019 0.000 1.029 194 D HN 0.323 nan 8.370 nan 0.000 0.515 195 K N 0.987 121.374 120.400 -0.022 0.000 3.319 195 K HA 0.038 4.357 4.320 -0.000 0.000 0.296 195 K C 0.749 177.340 176.600 -0.016 0.000 0.916 195 K CA 0.128 56.401 56.287 -0.022 0.000 1.103 195 K CB -0.217 32.264 32.500 -0.031 0.000 1.142 195 K HN 0.317 nan 8.250 nan 0.000 0.416 196 N N -0.019 118.678 118.700 -0.006 0.000 2.409 196 N HA 0.103 4.843 4.740 -0.000 0.000 0.174 196 N C -0.063 175.450 175.510 0.004 0.000 1.037 196 N CA 0.264 53.313 53.050 -0.001 0.000 0.898 196 N CB 0.510 39.000 38.487 0.005 0.000 1.010 196 N HN 0.099 nan 8.380 nan 0.000 0.445 197 I N 0.901 121.482 120.570 0.018 0.000 2.465 197 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 197 I C -0.155 175.976 176.117 0.023 0.000 1.014 197 I CA -0.875 60.445 61.300 0.034 0.000 1.093 197 I CB 1.905 39.969 38.000 0.106 0.000 1.267 197 I HN -0.011 nan 8.210 nan 0.000 0.431 198 S N 6.539 122.235 115.700 -0.007 0.000 2.565 198 S HA 0.690 5.160 4.470 -0.000 0.000 0.276 198 S C -0.661 173.943 174.600 0.006 0.000 1.326 198 S CA -0.568 57.620 58.200 -0.021 0.000 1.045 198 S CB 1.615 64.784 63.200 -0.051 0.000 0.918 198 S HN 0.505 nan 8.310 nan 0.000 0.505 199 L N 1.941 123.165 121.223 0.002 0.000 2.545 199 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 199 L C -1.817 175.050 176.870 -0.005 0.000 0.942 199 L CA -0.532 54.325 54.840 0.027 0.000 0.855 199 L CB 1.704 43.788 42.059 0.043 0.000 1.374 199 L HN 0.876 nan 8.230 nan 0.000 0.411 200 I N 5.024 125.591 120.570 -0.005 0.000 2.465 200 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 200 I C -0.759 175.352 176.117 -0.011 0.000 1.014 200 I CA -0.479 60.815 61.300 -0.011 0.000 1.093 200 I CB 1.953 39.940 38.000 -0.022 0.000 1.267 200 I HN 0.455 nan 8.210 nan 0.000 0.431 201 I N 6.528 127.090 120.570 -0.013 0.000 2.321 201 I HA 0.372 4.541 4.170 -0.000 0.000 0.291 201 I C -0.300 175.809 176.117 -0.013 0.000 0.998 201 I CA -0.260 61.018 61.300 -0.037 0.000 1.227 201 I CB 1.045 38.995 38.000 -0.082 0.000 1.368 201 I HN 0.388 nan 8.210 nan 0.000 0.466 202 M N 5.602 125.195 119.600 -0.013 0.000 2.149 202 M HA 0.274 4.754 4.480 -0.000 0.000 0.342 202 M C -0.800 175.482 176.300 -0.031 0.000 1.068 202 M CA -0.488 54.816 55.300 0.008 0.000 0.991 202 M CB 1.394 34.033 32.600 0.065 0.000 1.596 202 M HN 0.401 nan 8.290 nan 0.000 0.439 203 D N 2.991 123.356 120.400 -0.058 0.000 2.373 203 D HA 0.407 5.047 4.640 -0.000 0.000 0.227 203 D C -0.133 176.095 176.300 -0.120 0.000 1.091 203 D CA -0.087 53.853 54.000 -0.100 0.000 0.840 203 D CB 1.572 42.343 40.800 -0.049 0.000 1.060 203 D HN 0.739 nan 8.370 nan 0.000 0.502 204 A N 4.908 127.669 122.820 -0.099 0.000 2.462 204 A HA 0.172 4.492 4.320 -0.000 0.000 0.261 204 A C 0.986 178.521 177.584 -0.082 0.000 1.323 204 A CA -0.277 51.716 52.037 -0.073 0.000 0.913 204 A CB 0.011 18.998 19.000 -0.022 0.000 1.028 204 A HN 0.453 nan 8.150 nan 0.000 0.511 205 R N 0.024 120.436 120.500 -0.147 0.000 2.583 205 R HA 0.371 4.710 4.340 -0.000 0.000 0.268 205 R C 0.080 176.348 176.300 -0.054 0.000 1.101 205 R CA -0.670 55.346 56.100 -0.141 0.000 1.180 205 R CB 0.538 30.598 30.300 -0.400 0.000 1.128 205 R HN 0.376 nan 8.270 nan 0.000 0.568 206 R N 0.876 121.394 120.500 0.032 0.000 2.756 206 R HA -0.099 4.241 4.340 -0.000 0.000 0.264 206 R C 1.473 177.796 176.300 0.039 0.000 1.026 206 R CA 0.134 56.264 56.100 0.050 0.000 1.121 206 R CB 0.285 30.648 30.300 0.105 0.000 0.999 206 R HN 0.592 nan 8.270 nan 0.000 0.449 207 M N 1.562 121.176 119.600 0.024 0.000 2.113 207 M HA -0.336 4.144 4.480 -0.000 0.000 0.255 207 M C 2.023 178.376 176.300 0.088 0.000 1.073 207 M CA 2.004 57.322 55.300 0.030 0.000 1.091 207 M CB -0.049 32.560 32.600 0.014 0.000 1.309 207 M HN 0.500 nan 8.290 nan 0.000 0.407 208 Q N -0.164 119.686 119.800 0.083 0.000 2.119 208 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 208 Q C 1.712 177.775 176.000 0.104 0.000 0.972 208 Q CA 1.439 57.296 55.803 0.090 0.000 0.847 208 Q CB -0.468 28.321 28.738 0.084 0.000 0.903 208 Q HN 0.595 nan 8.270 nan 0.000 0.433 209 D N -0.262 120.214 120.400 0.127 0.000 2.097 209 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 209 D C 1.758 178.041 176.300 -0.028 0.000 0.989 209 D CA 0.913 54.993 54.000 0.134 0.000 0.827 209 D CB -0.408 40.526 40.800 0.224 0.000 0.966 209 D HN 0.267 nan 8.370 nan 0.000 0.456 210 Y N 1.679 121.875 120.300 -0.173 0.000 2.128 210 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 210 Y C 2.285 178.105 175.900 -0.135 0.000 1.154 210 Y CA 1.688 59.654 58.100 -0.224 0.000 1.149 210 Y CB -0.040 38.312 38.460 -0.181 0.000 0.976 210 Y HN -0.104 nan 8.280 nan 0.000 0.505 211 Q N 0.150 119.960 119.800 0.016 0.000 2.119 211 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 211 Q C 1.760 177.720 176.000 -0.066 0.000 0.972 211 Q CA 1.604 57.390 55.803 -0.028 0.000 0.847 211 Q CB -0.390 28.385 28.738 0.062 0.000 0.903 211 Q HN 0.592 nan 8.270 nan 0.000 0.433 212 D N 0.293 120.680 120.400 -0.021 0.000 2.117 212 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 212 D C 0.455 176.750 176.300 -0.008 0.000 0.987 212 D CA 0.892 54.902 54.000 0.017 0.000 0.829 212 D CB 0.163 41.018 40.800 0.090 0.000 0.961 212 D HN 0.006 nan 8.370 nan 0.000 0.460 213 S N -1.275 114.375 115.700 -0.084 0.000 2.582 213 S HA 0.441 4.911 4.470 -0.000 0.000 0.287 213 S C -1.210 173.200 174.600 -0.317 0.000 1.146 213 S CA -0.875 57.297 58.200 -0.048 0.000 0.941 213 S CB 0.087 63.406 63.200 0.199 0.000 1.115 213 S HN 0.357 nan 8.310 nan 0.000 0.458 214 C N 3.554 122.664 119.300 -0.317 0.000 3.241 214 C HA 0.717 5.176 4.460 -0.000 0.000 0.312 214 C C -0.334 174.595 174.990 -0.102 0.000 1.350 214 C CA -1.228 57.483 59.018 -0.512 0.000 1.415 214 C CB -0.082 27.131 27.740 -0.878 0.000 1.770 214 C HN 0.903 nan 8.230 nan 0.000 0.466 215 I N 2.430 122.973 120.570 -0.046 0.000 2.683 215 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 215 I C 0.535 176.632 176.117 -0.034 0.000 1.175 215 I CA 0.180 61.498 61.300 0.030 0.000 1.429 215 I CB 0.381 38.244 38.000 -0.229 0.000 1.371 215 I HN 0.567 nan 8.210 nan 0.000 0.569 216 L N 7.388 128.609 121.223 -0.002 0.000 2.640 216 L HA -0.106 4.234 4.340 -0.000 0.000 0.280 216 L C 0.927 177.729 176.870 -0.113 0.000 1.229 216 L CA 0.630 55.374 54.840 -0.160 0.000 0.919 216 L CB -0.603 41.314 42.059 -0.237 0.000 1.168 216 L HN 0.794 nan 8.230 nan 0.000 0.496 217 H N -0.672 118.382 119.070 -0.028 0.000 3.211 217 H HA -0.172 4.384 4.556 -0.000 0.000 0.240 217 H C 0.722 176.055 175.328 0.007 0.000 1.148 217 H CA 0.542 56.582 56.048 -0.013 0.000 1.160 217 H CB -1.042 28.698 29.762 -0.037 0.000 1.232 217 H HN 0.755 nan 8.280 nan 0.000 0.321 218 S N 0.396 116.158 115.700 0.104 0.000 2.592 218 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 218 S C 0.177 174.875 174.600 0.165 0.000 1.326 218 S CA -0.955 57.303 58.200 0.097 0.000 1.024 218 S CB 2.203 65.428 63.200 0.043 0.000 0.921 218 S HN 0.310 nan 8.310 nan 0.000 0.527 219 L N 2.174 123.447 121.223 0.084 0.000 2.289 219 L HA 0.519 4.858 4.340 -0.000 0.000 0.285 219 L C 0.221 177.000 176.870 -0.150 0.000 1.049 219 L CA 0.064 54.913 54.840 0.015 0.000 0.804 219 L CB 1.485 43.577 42.059 0.055 0.000 1.195 219 L HN 0.853 nan 8.230 nan 0.000 0.428 220 S N 4.238 119.643 115.700 -0.492 0.000 2.422 220 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 220 S C -0.471 173.909 174.600 -0.366 0.000 1.163 220 S CA -0.600 57.126 58.200 -0.790 0.000 1.054 220 S CB -0.087 62.242 63.200 -1.451 0.000 0.967 220 S HN 0.468 nan 8.310 nan 0.000 0.499 221 V N 9.284 129.059 119.914 -0.232 0.000 2.239 221 V HA 0.360 4.480 4.120 -0.000 0.000 0.267 221 V C -2.070 173.935 176.094 -0.148 0.000 1.056 221 V CA -1.846 60.356 62.300 -0.163 0.000 0.830 221 V CB 0.617 32.411 31.823 -0.047 0.000 1.090 221 V HN 0.694 nan 8.190 nan 0.000 0.459 222 P HA 0.093 nan 4.420 nan 0.000 0.271 222 P C 0.965 178.228 177.300 -0.062 0.000 1.218 222 P CA 0.025 63.053 63.100 -0.120 0.000 0.780 222 P CB 1.381 33.013 31.700 -0.114 0.000 0.901 223 E N 1.494 121.675 120.200 -0.032 0.000 2.136 223 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 223 E C 1.143 177.747 176.600 0.007 0.000 1.019 223 E CA 1.790 58.192 56.400 0.003 0.000 0.819 223 E CB -0.029 29.689 29.700 0.029 0.000 0.739 223 E HN 0.443 nan 8.360 nan 0.000 0.458 224 E N -0.310 119.889 120.200 -0.001 0.000 2.204 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 224 E C 1.415 178.008 176.600 -0.010 0.000 0.990 224 E CA 1.125 57.527 56.400 0.004 0.000 0.821 224 E CB -0.011 29.690 29.700 0.002 0.000 0.750 224 E HN 0.355 nan 8.360 nan 0.000 0.477 225 A N 0.148 122.945 122.820 -0.039 0.000 2.307 225 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 225 A C 0.382 178.002 177.584 0.060 0.000 1.228 225 A CA -0.030 51.956 52.037 -0.084 0.000 0.857 225 A CB 0.005 18.927 19.000 -0.130 0.000 0.897 225 A HN 0.083 nan 8.150 nan 0.000 0.495 226 I N 0.575 121.181 120.570 0.061 0.000 2.498 226 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 226 I C -0.175 175.944 176.117 0.004 0.000 1.032 226 I CA -0.406 60.927 61.300 0.056 0.000 1.073 226 I CB 2.424 40.445 38.000 0.036 0.000 1.251 226 I HN 0.189 nan 8.210 nan 0.000 0.426 227 S N 5.414 121.063 115.700 -0.084 0.000 2.618 227 S HA 0.703 5.172 4.470 -0.000 0.000 0.277 227 S C -3.058 171.476 174.600 -0.110 0.000 1.138 227 S CA -1.670 56.464 58.200 -0.111 0.000 0.844 227 S CB 2.102 65.199 63.200 -0.171 0.000 1.127 227 S HN 0.179 nan 8.310 nan 0.000 0.474 228 P HA 0.332 nan 4.420 nan 0.000 0.265 228 P C 1.045 178.297 177.300 -0.080 0.000 1.193 228 P CA 1.583 64.676 63.100 -0.011 0.000 0.765 228 P CB 0.168 31.868 31.700 0.000 0.000 0.823 229 G N 1.019 109.828 108.800 0.015 0.000 2.176 229 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 229 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 229 G C 0.165 174.887 174.900 -0.296 0.000 0.979 229 G CA 0.111 45.099 45.100 -0.186 0.000 0.641 229 G HN 0.715 nan 8.290 nan 0.000 0.530 230 V N 0.146 119.934 119.914 -0.210 0.000 2.732 230 V HA 0.822 4.942 4.120 -0.000 0.000 0.297 230 V C 0.803 176.951 176.094 0.090 0.000 1.060 230 V CA 0.273 62.394 62.300 -0.299 0.000 1.038 230 V CB 1.153 32.633 31.823 -0.572 0.000 1.003 230 V HN 1.122 nan 8.190 nan 0.000 0.481 231 T N 1.441 116.080 114.554 0.142 0.000 2.874 231 T HA 0.640 4.990 4.350 -0.000 0.000 0.281 231 T C 1.337 176.271 174.700 0.390 0.000 0.994 231 T CA -0.068 62.213 62.100 0.301 0.000 1.015 231 T CB 1.394 70.405 68.868 0.239 0.000 1.028 231 T HN 1.466 nan 8.240 nan 0.000 0.523 232 A N 1.611 124.683 122.820 0.421 0.000 1.917 232 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 232 A C 2.569 180.475 177.584 0.536 0.000 1.182 232 A CA 2.446 54.833 52.037 0.583 0.000 0.633 232 A CB -1.509 17.779 19.000 0.479 0.000 0.819 232 A HN 1.185 nan 8.150 nan 0.000 0.448 233 S N -2.868 113.063 115.700 0.384 0.000 2.436 233 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 233 S C 1.670 176.405 174.600 0.224 0.000 1.014 233 S CA 0.932 59.301 58.200 0.282 0.000 0.950 233 S CB -0.704 62.624 63.200 0.213 0.000 0.784 233 S HN 0.735 nan 8.310 nan 0.000 0.504 234 W N 2.245 123.606 121.300 0.102 0.000 2.358 234 W HA 0.094 4.754 4.660 -0.000 0.000 0.303 234 W C 1.754 178.337 176.519 0.108 0.000 1.208 234 W CA 1.134 58.542 57.345 0.104 0.000 1.274 234 W CB -0.246 29.265 29.460 0.085 0.000 1.138 234 W HN 0.207 nan 8.180 nan 0.000 0.515 235 I N 0.309 121.083 120.570 0.340 0.000 2.163 235 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 235 I C 2.501 178.393 176.117 -0.375 0.000 1.085 235 I CA 2.021 63.294 61.300 -0.045 0.000 1.347 235 I CB -0.770 37.082 38.000 -0.245 0.000 1.044 235 I HN 0.089 nan 8.210 nan 0.000 0.408 236 E N 1.278 121.222 120.200 -0.427 0.000 2.058 236 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 236 E C 2.229 178.676 176.600 -0.256 0.000 0.997 236 E CA 1.441 57.569 56.400 -0.453 0.000 0.801 236 E CB -0.075 29.570 29.700 -0.093 0.000 0.746 236 E HN 0.494 nan 8.360 nan 0.000 0.450 237 A N -0.004 122.692 122.820 -0.207 0.000 2.076 237 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 237 A C 1.329 178.646 177.584 -0.445 0.000 1.160 237 A CA 1.613 53.470 52.037 -0.300 0.000 0.653 237 A CB -0.672 18.112 19.000 -0.360 0.000 0.801 237 A HN 0.356 nan 8.150 nan 0.000 0.455 238 H N -1.373 117.456 119.070 -0.401 0.000 2.539 238 H HA 0.403 4.959 4.556 -0.000 0.000 0.269 238 H C -0.005 175.159 175.328 -0.274 0.000 0.980 238 H CA -0.027 55.801 56.048 -0.367 0.000 1.152 238 H CB 0.054 29.552 29.762 -0.440 0.000 1.407 238 H HN 0.319 nan 8.280 nan 0.000 0.564 239 L N 2.642 123.751 121.223 -0.191 0.000 2.325 239 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 239 L C -1.889 174.904 176.870 -0.130 0.000 1.054 239 L CA -2.291 52.444 54.840 -0.175 0.000 0.804 239 L CB 1.126 43.049 42.059 -0.227 0.000 1.200 239 L HN 0.021 nan 8.230 nan 0.000 0.436 240 P HA 0.019 nan 4.420 nan 0.000 0.269 240 P C -0.268 177.000 177.300 -0.054 0.000 1.215 240 P CA -0.297 62.761 63.100 -0.072 0.000 0.780 240 P CB 0.946 32.612 31.700 -0.056 0.000 0.898 241 D N 0.944 121.320 120.400 -0.040 0.000 2.154 241 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 241 D C 1.320 177.616 176.300 -0.006 0.000 1.003 241 D CA 1.735 55.721 54.000 -0.023 0.000 0.849 241 D CB -0.495 40.294 40.800 -0.018 0.000 0.942 241 D HN 0.422 nan 8.370 nan 0.000 0.446 242 D N -0.671 119.727 120.400 -0.003 0.000 2.144 242 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 242 D C 2.123 178.435 176.300 0.020 0.000 0.984 242 D CA 0.764 54.770 54.000 0.011 0.000 0.834 242 D CB -0.230 40.579 40.800 0.015 0.000 0.955 242 D HN 0.050 nan 8.370 nan 0.000 0.465 243 S N -0.020 115.682 115.700 0.003 0.000 2.387 243 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 243 S C 1.753 176.390 174.600 0.061 0.000 1.026 243 S CA 0.650 58.856 58.200 0.010 0.000 0.972 243 S CB 0.056 63.224 63.200 -0.053 0.000 0.814 243 S HN 0.256 nan 8.310 nan 0.000 0.477 244 K N 0.982 121.404 120.400 0.037 0.000 2.063 244 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 244 K C 1.878 178.560 176.600 0.137 0.000 1.048 244 K CA 1.618 57.959 56.287 0.091 0.000 0.928 244 K CB -0.277 32.242 32.500 0.032 0.000 0.713 244 K HN 0.326 nan 8.250 nan 0.000 0.442 245 D N -0.092 120.356 120.400 0.080 0.000 2.116 245 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 245 D C 1.564 177.909 176.300 0.075 0.000 0.998 245 D CA 1.860 55.898 54.000 0.064 0.000 0.836 245 D CB 0.126 40.948 40.800 0.037 0.000 0.951 245 D HN 0.065 nan 8.370 nan 0.000 0.449 246 T N -0.555 114.053 114.554 0.090 0.000 2.777 246 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 246 T C 1.539 176.310 174.700 0.118 0.000 1.040 246 T CA 0.836 62.985 62.100 0.083 0.000 1.141 246 T CB -0.516 68.401 68.868 0.082 0.000 0.868 246 T HN 0.387 nan 8.240 nan 0.000 0.444 247 W N 2.375 123.667 121.300 -0.013 0.000 2.338 247 W HA -0.115 4.545 4.660 -0.000 0.000 0.304 247 W C 1.678 178.199 176.519 0.003 0.000 1.212 247 W CA 1.181 58.524 57.345 -0.004 0.000 1.264 247 W CB -0.152 29.307 29.460 -0.001 0.000 1.142 247 W HN 0.253 nan 8.180 nan 0.000 0.512 248 K N 0.181 120.664 120.400 0.138 0.000 2.283 248 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 248 K C 1.683 178.258 176.600 -0.042 0.000 1.048 248 K CA 1.050 57.361 56.287 0.040 0.000 0.948 248 K CB -0.153 32.397 32.500 0.083 0.000 0.742 248 K HN 0.006 nan 8.250 nan 0.000 0.458 249 K N 0.835 121.210 120.400 -0.041 0.000 2.437 249 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 249 K C 1.443 177.983 176.600 -0.100 0.000 1.024 249 K CA -0.059 56.194 56.287 -0.057 0.000 1.148 249 K CB 0.340 32.822 32.500 -0.031 0.000 0.860 249 K HN 0.176 nan 8.250 nan 0.000 0.515 250 R N -0.144 120.252 120.500 -0.174 0.000 2.152 250 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 250 R C 1.712 177.912 176.300 -0.166 0.000 1.117 250 R CA 1.628 57.597 56.100 -0.218 0.000 0.981 250 R CB -0.495 29.556 30.300 -0.414 0.000 0.870 250 R HN 0.088 nan 8.270 nan 0.000 0.451 251 G N 0.522 109.239 108.800 -0.139 0.000 2.813 251 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.209 251 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.209 251 G C 0.775 175.624 174.900 -0.086 0.000 1.150 251 G CA -0.104 44.935 45.100 -0.101 0.000 0.785 251 G HN 0.278 nan 8.290 nan 0.000 0.535 252 N N 0.231 118.881 118.700 -0.083 0.000 2.300 252 N HA -0.012 4.727 4.740 -0.000 0.000 0.179 252 N C 1.327 176.787 175.510 -0.082 0.000 1.016 252 N CA 0.718 53.724 53.050 -0.072 0.000 0.876 252 N CB 0.014 38.465 38.487 -0.060 0.000 0.979 252 N HN 0.339 nan 8.380 nan 0.000 0.432 253 V N -0.675 119.183 119.914 -0.092 0.000 2.785 253 V HA 0.313 4.433 4.120 -0.000 0.000 0.300 253 V C 1.510 177.515 176.094 -0.148 0.000 1.062 253 V CA -0.648 61.592 62.300 -0.099 0.000 1.029 253 V CB 1.772 33.550 31.823 -0.075 0.000 1.024 253 V HN -0.117 nan 8.190 nan 0.000 0.477 254 E N 1.865 121.948 120.200 -0.195 0.000 2.047 254 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 254 E C -0.371 175.883 176.600 -0.578 0.000 0.987 254 E CA 1.397 57.550 56.400 -0.411 0.000 0.799 254 E CB -0.020 29.397 29.700 -0.471 0.000 0.752 254 E HN 0.794 nan 8.360 nan 0.000 0.449 255 Y N -1.253 119.008 120.300 -0.066 0.000 2.462 255 Y HA 0.485 5.035 4.550 -0.000 0.000 0.346 255 Y C -0.811 175.036 175.900 -0.088 0.000 0.976 255 Y CA -1.270 56.782 58.100 -0.080 0.000 1.044 255 Y CB 2.133 40.553 38.460 -0.066 0.000 1.230 255 Y HN -0.343 nan 8.280 nan 0.000 0.455 256 V N 4.272 124.227 119.914 0.068 0.000 2.384 256 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 256 V C -0.538 175.549 176.094 -0.011 0.000 1.020 256 V CA -0.854 61.442 62.300 -0.007 0.000 0.850 256 V CB 1.374 33.155 31.823 -0.070 0.000 0.987 256 V HN 0.539 nan 8.190 nan 0.000 0.436 257 V N 6.787 126.690 119.914 -0.019 0.000 2.435 257 V HA 0.498 4.617 4.120 -0.000 0.000 0.290 257 V C -0.114 175.955 176.094 -0.041 0.000 1.030 257 V CA -0.464 61.810 62.300 -0.042 0.000 0.881 257 V CB 1.693 33.480 31.823 -0.060 0.000 0.983 257 V HN 0.635 nan 8.190 nan 0.000 0.445 258 L N 6.544 127.745 121.223 -0.038 0.000 2.317 258 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 258 L C -0.506 176.348 176.870 -0.028 0.000 1.024 258 L CA -0.613 54.212 54.840 -0.025 0.000 0.810 258 L CB 1.569 43.621 42.059 -0.011 0.000 1.240 258 L HN 0.607 nan 8.230 nan 0.000 0.427 259 L N -0.117 121.084 121.223 -0.037 0.000 2.469 259 L HA 0.838 5.178 4.340 -0.000 0.000 0.256 259 L C -1.571 175.263 176.870 -0.060 0.000 1.006 259 L CA -0.689 54.129 54.840 -0.036 0.000 0.832 259 L CB 2.328 44.357 42.059 -0.050 0.000 1.421 259 L HN 0.593 nan 8.230 nan 0.000 0.410 260 D N -0.156 120.216 120.400 -0.047 0.000 2.989 260 D HA 0.286 4.926 4.640 -0.000 0.000 0.284 260 D C 0.371 176.591 176.300 -0.134 0.000 1.212 260 D CA -0.388 53.551 54.000 -0.101 0.000 1.055 260 D CB 0.126 40.921 40.800 -0.009 0.000 1.351 260 D HN 0.709 nan 8.370 nan 0.000 0.611 261 W N -1.147 120.002 121.300 -0.252 0.000 2.354 261 W HA 0.020 4.680 4.660 -0.000 0.000 0.315 261 W C 1.296 177.482 176.519 -0.556 0.000 1.206 261 W CA 0.750 57.731 57.345 -0.606 0.000 1.290 261 W CB -0.107 28.570 29.460 -1.304 0.000 1.152 261 W HN 0.229 nan 8.180 nan 0.000 0.489 262 F N -2.570 117.587 119.950 0.344 0.000 2.880 262 F HA 0.268 4.794 4.527 -0.000 0.000 0.346 262 F C 0.850 176.741 175.800 0.152 0.000 1.054 262 F CA -0.596 57.541 58.000 0.227 0.000 1.151 262 F CB -0.762 38.345 39.000 0.177 0.000 1.066 262 F HN -0.483 nan 8.300 nan 0.000 0.566 263 S N 0.458 116.317 115.700 0.265 0.000 2.603 263 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 263 S C 0.361 175.044 174.600 0.137 0.000 1.317 263 S CA -0.256 58.054 58.200 0.184 0.000 1.012 263 S CB 1.256 64.538 63.200 0.137 0.000 0.926 263 S HN 0.099 nan 8.310 nan 0.000 0.539 264 S N 0.487 116.252 115.700 0.108 0.000 2.709 264 S HA 0.603 5.073 4.470 -0.000 0.000 0.302 264 S C 1.231 175.866 174.600 0.058 0.000 1.127 264 S CA -0.356 57.892 58.200 0.079 0.000 0.905 264 S CB 1.356 64.601 63.200 0.075 0.000 1.151 264 S HN 0.773 nan 8.310 nan 0.000 0.510 265 A N 0.682 123.526 122.820 0.040 0.000 2.076 265 A HA -0.121 4.198 4.320 -0.000 0.000 0.220 265 A C 1.659 179.260 177.584 0.028 0.000 1.160 265 A CA 1.506 53.558 52.037 0.025 0.000 0.653 265 A CB -0.554 18.453 19.000 0.012 0.000 0.801 265 A HN 0.732 nan 8.150 nan 0.000 0.455 266 K N -0.359 120.062 120.400 0.035 0.000 2.362 266 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 266 K C 0.103 176.727 176.600 0.040 0.000 1.046 266 K CA 1.073 57.380 56.287 0.034 0.000 0.952 266 K CB 0.032 32.553 32.500 0.035 0.000 0.753 266 K HN 0.391 nan 8.250 nan 0.000 0.466 267 D N 0.413 120.842 120.400 0.049 0.000 2.388 267 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 267 D C -0.365 175.968 176.300 0.055 0.000 1.133 267 D CA 0.144 54.178 54.000 0.058 0.000 0.831 267 D CB 0.433 41.280 40.800 0.079 0.000 0.962 267 D HN -0.007 nan 8.370 nan 0.000 0.502 268 L N 1.687 122.936 121.223 0.043 0.000 2.648 268 L HA 0.151 4.491 4.340 -0.000 0.000 0.238 268 L C 0.337 177.229 176.870 0.037 0.000 1.316 268 L CA 0.054 54.917 54.840 0.039 0.000 1.241 268 L CB -0.021 42.055 42.059 0.027 0.000 1.499 268 L HN -0.272 nan 8.230 nan 0.000 0.411 269 Q N 0.478 120.303 119.800 0.042 0.000 2.368 269 Q HA 0.323 4.663 4.340 -0.000 0.000 0.237 269 Q C 0.082 176.109 176.000 0.046 0.000 0.987 269 Q CA -0.401 55.427 55.803 0.041 0.000 0.896 269 Q CB 0.917 29.680 28.738 0.041 0.000 1.241 269 Q HN 0.153 nan 8.270 nan 0.000 0.485 270 I N 1.623 122.222 120.570 0.049 0.000 2.906 270 I HA -0.039 4.131 4.170 -0.000 0.000 0.302 270 I C 1.476 177.624 176.117 0.052 0.000 1.220 270 I CA 1.656 62.991 61.300 0.058 0.000 1.441 270 I CB -1.085 36.950 38.000 0.059 0.000 1.336 270 I HN 0.940 nan 8.210 nan 0.000 0.565 271 G N 4.578 113.411 108.800 0.055 0.000 2.258 271 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 271 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 271 G C 0.589 175.516 174.900 0.046 0.000 1.006 271 G CA 0.153 45.279 45.100 0.043 0.000 0.620 271 G HN 0.621 nan 8.290 nan 0.000 0.511 272 T N 1.917 116.503 114.554 0.052 0.000 2.930 272 T HA 0.424 4.773 4.350 -0.000 0.000 0.306 272 T C 1.898 176.631 174.700 0.055 0.000 1.045 272 T CA 0.892 63.026 62.100 0.057 0.000 1.134 272 T CB 1.083 69.987 68.868 0.060 0.000 0.961 272 T HN 0.272 nan 8.240 nan 0.000 0.545 273 T N 4.045 118.633 114.554 0.056 0.000 2.684 273 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 273 T C 2.088 176.818 174.700 0.051 0.000 1.036 273 T CA 1.191 63.322 62.100 0.051 0.000 1.148 273 T CB -0.206 68.691 68.868 0.049 0.000 0.863 273 T HN 0.430 nan 8.240 nan 0.000 0.436 274 L N 0.372 121.625 121.223 0.049 0.000 2.141 274 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 274 L C 2.836 179.729 176.870 0.039 0.000 1.094 274 L CA 0.966 55.831 54.840 0.042 0.000 0.763 274 L CB -0.374 41.709 42.059 0.039 0.000 0.908 274 L HN 0.121 nan 8.230 nan 0.000 0.437 275 R N 0.248 120.773 120.500 0.041 0.000 2.075 275 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 275 R C 2.311 178.634 176.300 0.040 0.000 1.126 275 R CA 1.825 57.944 56.100 0.033 0.000 0.963 275 R CB -0.527 29.797 30.300 0.040 0.000 0.858 275 R HN 0.141 nan 8.270 nan 0.000 0.435 276 S N 0.670 116.410 115.700 0.066 0.000 2.368 276 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 276 S C 1.614 176.279 174.600 0.109 0.000 1.029 276 S CA 1.145 59.406 58.200 0.101 0.000 0.988 276 S CB -0.440 62.809 63.200 0.082 0.000 0.838 276 S HN 0.296 nan 8.310 nan 0.000 0.462 277 L N 2.193 123.474 121.223 0.095 0.000 1.994 277 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 277 L C 2.173 179.110 176.870 0.111 0.000 1.071 277 L CA 1.899 56.819 54.840 0.132 0.000 0.745 277 L CB -0.699 41.429 42.059 0.116 0.000 0.892 277 L HN 0.131 nan 8.230 nan 0.000 0.431 278 K N -0.779 119.650 120.400 0.050 0.000 2.063 278 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 278 K C 1.766 178.350 176.600 -0.026 0.000 1.048 278 K CA 1.926 58.221 56.287 0.014 0.000 0.928 278 K CB -0.175 32.320 32.500 -0.009 0.000 0.713 278 K HN 0.413 nan 8.250 nan 0.000 0.442 279 D N 0.083 120.403 120.400 -0.133 0.000 2.144 279 D HA -0.117 4.522 4.640 -0.000 0.000 0.200 279 D C 1.751 177.770 176.300 -0.468 0.000 0.978 279 D CA 1.228 54.940 54.000 -0.480 0.000 0.833 279 D CB -0.178 40.193 40.800 -0.714 0.000 0.961 279 D HN 0.343 nan 8.370 nan 0.000 0.470 280 A N 0.602 123.400 122.820 -0.037 0.000 1.902 280 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 280 A C 2.357 180.046 177.584 0.174 0.000 1.181 280 A CA 0.964 53.134 52.037 0.223 0.000 0.623 280 A CB -0.697 18.510 19.000 0.345 0.000 0.818 280 A HN 0.212 nan 8.150 nan 0.000 0.443 281 L N -3.458 117.839 121.223 0.123 0.000 2.179 281 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 281 L C 2.079 179.025 176.870 0.128 0.000 1.096 281 L CA 1.081 55.967 54.840 0.076 0.000 0.779 281 L CB -0.099 41.973 42.059 0.023 0.000 0.922 281 L HN 0.460 nan 8.230 nan 0.000 0.443 282 F N -1.334 118.544 119.950 -0.120 0.000 2.880 282 F HA 0.178 4.705 4.527 -0.000 0.000 0.346 282 F C 1.863 177.562 175.800 -0.168 0.000 1.054 282 F CA -0.029 57.895 58.000 -0.127 0.000 1.151 282 F CB 0.383 39.314 39.000 -0.115 0.000 1.066 282 F HN -0.253 nan 8.300 nan 0.000 0.566 283 K N -0.926 119.301 120.400 -0.288 0.000 2.353 283 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 283 K C 0.446 176.912 176.600 -0.224 0.000 1.191 283 K CA 0.069 56.082 56.287 -0.457 0.000 0.897 283 K CB 0.255 32.262 32.500 -0.822 0.000 1.283 283 K HN 0.110 nan 8.250 nan 0.000 0.477 284 W N 3.467 124.768 121.300 0.002 0.000 1.779 284 W HA 0.057 4.716 4.660 -0.000 0.000 0.409 284 W C 0.348 176.870 176.519 0.004 0.000 1.812 284 W CA -1.148 56.200 57.345 0.005 0.000 1.994 284 W CB 0.136 29.610 29.460 0.023 0.000 1.415 284 W HN 0.048 nan 8.180 nan 0.000 0.745 285 E N 1.159 121.541 120.200 0.303 0.000 2.324 285 E HA 0.181 4.531 4.350 -0.000 0.000 0.271 285 E C -0.760 175.936 176.600 0.160 0.000 1.028 285 E CA 0.103 56.602 56.400 0.165 0.000 0.890 285 E CB 1.508 31.276 29.700 0.113 0.000 1.004 285 E HN 0.253 nan 8.360 nan 0.000 0.431 286 S N 2.233 117.998 115.700 0.109 0.000 2.533 286 S HA 0.191 4.661 4.470 -0.000 0.000 0.271 286 S C 0.414 175.050 174.600 0.060 0.000 1.143 286 S CA -0.790 57.471 58.200 0.102 0.000 0.891 286 S CB 1.757 65.016 63.200 0.100 0.000 1.105 286 S HN 0.626 nan 8.310 nan 0.000 0.468 287 K N 1.578 122.014 120.400 0.061 0.000 2.147 287 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 287 K C 0.060 176.668 176.600 0.013 0.000 1.049 287 K CA 1.184 57.493 56.287 0.037 0.000 0.936 287 K CB -0.088 32.438 32.500 0.044 0.000 0.722 287 K HN 0.635 nan 8.250 nan 0.000 0.446 288 T N 1.979 116.534 114.554 0.001 0.000 2.749 288 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 288 T C -0.688 173.994 174.700 -0.032 0.000 0.970 288 T CA -0.788 61.292 62.100 -0.032 0.000 0.980 288 T CB 1.543 70.365 68.868 -0.077 0.000 0.924 288 T HN 0.061 nan 8.240 nan 0.000 0.456 289 V N 3.050 122.948 119.914 -0.025 0.000 2.439 289 V HA 0.560 4.680 4.120 -0.000 0.000 0.282 289 V C 0.153 176.246 176.094 -0.003 0.000 1.039 289 V CA -1.071 61.223 62.300 -0.009 0.000 0.913 289 V CB 0.317 32.131 31.823 -0.014 0.000 0.983 289 V HN 0.744 nan 8.190 nan 0.000 0.460 290 L N 4.391 125.642 121.223 0.047 0.000 2.439 290 L HA 0.405 4.745 4.340 -0.000 0.000 0.269 290 L C 1.813 178.707 176.870 0.040 0.000 1.179 290 L CA -0.251 54.605 54.840 0.027 0.000 0.828 290 L CB 0.520 42.609 42.059 0.050 0.000 1.106 290 L HN 0.730 nan 8.230 nan 0.000 0.467 291 R N 1.056 121.534 120.500 -0.036 0.000 2.092 291 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 291 R C -0.065 176.209 176.300 -0.044 0.000 1.119 291 R CA 1.122 57.188 56.100 -0.058 0.000 0.970 291 R CB -0.028 30.195 30.300 -0.128 0.000 0.864 291 R HN 0.664 nan 8.270 nan 0.000 0.440 292 N N -0.386 118.268 118.700 -0.076 0.000 2.357 292 N HA 0.063 4.803 4.740 -0.000 0.000 0.284 292 N C -1.570 173.783 175.510 -0.262 0.000 1.236 292 N CA -0.706 52.291 53.050 -0.088 0.000 0.774 292 N CB 1.972 40.397 38.487 -0.103 0.000 1.534 292 N HN -0.014 nan 8.380 nan 0.000 0.478 293 E N 1.352 121.265 120.200 -0.478 0.000 2.529 293 E HA 0.040 4.390 4.350 -0.000 0.000 0.259 293 E C -2.206 174.080 176.600 -0.523 0.000 0.966 293 E CA -1.088 54.681 56.400 -1.052 0.000 0.937 293 E CB 0.396 29.694 29.700 -0.670 0.000 0.923 293 E HN 0.206 nan 8.360 nan 0.000 0.468 294 P HA 0.003 nan 4.420 nan 0.000 0.267 294 P C -0.974 176.226 177.300 -0.167 0.000 1.200 294 P CA 0.411 63.371 63.100 -0.233 0.000 0.772 294 P CB 0.425 32.013 31.700 -0.186 0.000 0.855 295 L N 2.014 123.177 121.223 -0.101 0.000 2.317 295 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 295 L C -0.199 176.634 176.870 -0.061 0.000 1.024 295 L CA -1.165 53.621 54.840 -0.091 0.000 0.810 295 L CB 1.688 43.676 42.059 -0.120 0.000 1.240 295 L HN 0.049 nan 8.230 nan 0.000 0.427 296 V N 3.596 123.486 119.914 -0.041 0.000 2.432 296 V HA 0.158 4.278 4.120 -0.000 0.000 0.275 296 V C 0.140 176.235 176.094 0.002 0.000 1.043 296 V CA -0.582 61.710 62.300 -0.013 0.000 0.925 296 V CB 1.585 33.410 31.823 0.004 0.000 0.985 296 V HN 0.446 nan 8.190 nan 0.000 0.466 297 L N 5.077 126.306 121.223 0.011 0.000 2.530 297 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 297 L C 0.603 177.521 176.870 0.081 0.000 1.141 297 L CA 0.587 55.454 54.840 0.046 0.000 0.905 297 L CB 0.068 42.150 42.059 0.038 0.000 1.202 297 L HN 0.798 nan 8.230 nan 0.000 0.473 298 E N 4.565 124.818 120.200 0.088 0.000 2.415 298 E HA 0.331 4.680 4.350 -0.000 0.000 0.260 298 E C 1.122 177.800 176.600 0.130 0.000 1.016 298 E CA 0.807 57.265 56.400 0.096 0.000 0.924 298 E CB 0.178 29.924 29.700 0.078 0.000 0.961 298 E HN 0.955 nan 8.360 nan 0.000 0.459 299 G N 3.008 111.892 108.800 0.140 0.000 2.217 299 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 299 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 299 G C 0.771 175.802 174.900 0.217 0.000 0.990 299 G CA 0.064 45.269 45.100 0.175 0.000 0.627 299 G HN 1.453 nan 8.290 nan 0.000 0.522 300 G N -0.866 108.045 108.800 0.186 0.000 2.601 300 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.261 300 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.261 300 G C 0.488 175.522 174.900 0.224 0.000 1.289 300 G CA 0.832 46.035 45.100 0.172 0.000 0.920 300 G HN 1.454 nan 8.290 nan 0.000 0.571 301 Y N 0.776 121.088 120.300 0.021 0.000 2.373 301 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 301 Y C 2.917 178.940 175.900 0.205 0.000 1.129 301 Y CA 2.200 60.313 58.100 0.021 0.000 1.226 301 Y CB 0.010 38.269 38.460 -0.335 0.000 1.000 301 Y HN 0.747 nan 8.280 nan 0.000 0.549 302 E N 0.318 120.709 120.200 0.318 0.000 2.049 302 E HA -0.318 4.032 4.350 -0.000 0.000 0.198 302 E C 2.071 178.770 176.600 0.165 0.000 1.007 302 E CA 1.498 58.107 56.400 0.348 0.000 0.809 302 E CB -0.428 29.601 29.700 0.548 0.000 0.749 302 E HN 0.578 nan 8.360 nan 0.000 0.450 303 N N -0.058 118.748 118.700 0.176 0.000 2.188 303 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 303 N C 1.898 177.440 175.510 0.054 0.000 1.018 303 N CA 0.915 54.026 53.050 0.101 0.000 0.858 303 N CB -0.329 38.236 38.487 0.130 0.000 0.989 303 N HN 0.410 nan 8.380 nan 0.000 0.426 304 W N 1.987 123.240 121.300 -0.078 0.000 2.358 304 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 304 W C 1.948 178.349 176.519 -0.196 0.000 1.208 304 W CA 0.464 57.761 57.345 -0.080 0.000 1.274 304 W CB -0.548 28.896 29.460 -0.027 0.000 1.138 304 W HN 0.092 nan 8.180 nan 0.000 0.515 305 L N 0.587 121.679 121.223 -0.218 0.000 2.043 305 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 305 L C 2.516 179.260 176.870 -0.209 0.000 1.075 305 L CA 1.518 56.198 54.840 -0.267 0.000 0.752 305 L CB -0.656 41.239 42.059 -0.273 0.000 0.891 305 L HN -0.014 nan 8.230 nan 0.000 0.432 306 L N -2.152 118.957 121.223 -0.189 0.000 2.179 306 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 306 L C 2.514 179.183 176.870 -0.334 0.000 1.096 306 L CA 0.521 55.244 54.840 -0.196 0.000 0.779 306 L CB -0.472 41.512 42.059 -0.126 0.000 0.922 306 L HN 0.361 nan 8.230 nan 0.000 0.443 307 C N -1.248 117.753 119.300 -0.499 0.000 2.522 307 C HA -0.064 4.395 4.460 -0.000 0.000 0.280 307 C C 1.049 175.317 174.990 -1.203 0.000 1.303 307 C CA 0.202 58.682 59.018 -0.897 0.000 1.709 307 C CB -0.436 26.654 27.740 -1.083 0.000 2.071 307 C HN 0.411 nan 8.230 nan 0.000 0.492 308 Y N 0.279 120.131 120.300 -0.747 0.000 2.490 308 Y HA 0.262 4.812 4.550 -0.000 0.000 0.346 308 Y C -1.772 173.819 175.900 -0.516 0.000 1.023 308 Y CA -1.461 56.151 58.100 -0.813 0.000 1.142 308 Y CB 0.208 37.881 38.460 -1.310 0.000 1.126 308 Y HN 0.240 nan 8.280 nan 0.000 0.647 309 P HA -0.153 nan 4.420 nan 0.000 0.226 309 P C 0.774 178.130 177.300 0.092 0.000 1.153 309 P CA 1.278 64.359 63.100 -0.032 0.000 0.777 309 P CB 0.499 32.169 31.700 -0.051 0.000 0.794 310 Q N -1.440 118.422 119.800 0.103 0.000 2.436 310 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 310 Q C 0.704 176.974 176.000 0.450 0.000 0.965 310 Q CA 0.644 56.575 55.803 0.213 0.000 0.910 310 Q CB -0.237 28.607 28.738 0.176 0.000 0.980 310 Q HN 0.494 nan 8.270 nan 0.000 0.491 311 Y N 0.102 120.532 120.300 0.218 0.000 2.867 311 Y HA 0.202 4.752 4.550 -0.000 0.000 0.351 311 Y C 0.009 176.158 175.900 0.416 0.000 1.046 311 Y CA -0.703 57.603 58.100 0.343 0.000 1.520 311 Y CB 0.882 39.671 38.460 0.548 0.000 1.337 311 Y HN -0.147 nan 8.280 nan 0.000 0.525 312 T N -1.141 113.645 114.554 0.386 0.000 2.900 312 T HA 0.068 4.417 4.350 -0.000 0.000 0.303 312 T C 1.091 175.880 174.700 0.148 0.000 1.142 312 T CA -0.405 61.883 62.100 0.313 0.000 1.007 312 T CB 1.659 70.730 68.868 0.339 0.000 1.156 312 T HN 0.337 nan 8.240 nan 0.000 0.490 313 T N 0.325 114.924 114.554 0.074 0.000 2.867 313 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 313 T C 0.759 175.468 174.700 0.016 0.000 1.057 313 T CA 0.806 62.902 62.100 -0.007 0.000 1.136 313 T CB -0.176 68.635 68.868 -0.095 0.000 0.874 313 T HN 0.309 nan 8.240 nan 0.000 0.466 314 N N 1.300 120.029 118.700 0.048 0.000 2.430 314 N HA 0.698 5.438 4.740 -0.000 0.000 0.292 314 N C -0.596 174.949 175.510 0.058 0.000 1.051 314 N CA -0.201 52.877 53.050 0.046 0.000 0.917 314 N CB 1.583 40.100 38.487 0.050 0.000 1.164 314 N HN 0.542 nan 8.380 nan 0.000 0.484 315 A N 0.000 122.846 122.820 0.044 0.000 2.254 315 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 315 A CA 0.000 52.062 52.037 0.043 0.000 0.836 315 A CB 0.000 19.024 19.000 0.039 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486