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 1zr5_1_A DATA FIRST_RESID 179 DATA SEQUENCE DGFTVLSTKS LFLGQKLNLI HSEISNLAGF EVEAIINPTN ADIDLKDDLG DATA SEQUENCE NTLEKKGGKE FVEAVLELRK KNGPLEVAGA AVSAGHGLPA KFVIHCNSPV DATA SEQUENCE WGADKCEELL EKTVKNCLAL ADDKKLKSIA FPSIGSGRNG FPKQTAAQLI DATA SEQUENCE LKAISSYFVS TMSSSIKTVY FVLFDSESIG IYVQEMAKL 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 179 D HA 0.000 nan 4.640 nan 0.000 0.175 179 D C 0.000 176.309 176.300 0.015 0.000 2.045 179 D CA 0.000 54.055 54.000 0.091 0.000 0.868 179 D CB 0.000 40.906 40.800 0.176 0.000 0.688 180 G N 0.476 109.223 108.800 -0.088 0.000 2.308 180 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.221 180 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.221 180 G C -0.002 174.581 174.900 -0.529 0.000 1.032 180 G CA 0.309 45.206 45.100 -0.339 0.000 0.623 180 G HN 0.249 nan 8.290 nan 0.000 0.506 181 F N 2.489 122.454 119.950 0.026 0.000 2.426 181 F HA 0.633 5.155 4.527 -0.007 0.000 0.348 181 F C 0.467 176.298 175.800 0.053 0.000 1.124 181 F CA -0.083 57.920 58.000 0.005 0.000 1.008 181 F CB 2.239 41.223 39.000 -0.027 0.000 1.139 181 F HN 0.167 nan 8.300 nan 0.000 0.452 182 T N 0.032 114.719 114.554 0.222 0.000 2.812 182 T HA 0.572 4.919 4.350 -0.005 0.000 0.282 182 T C -0.639 174.160 174.700 0.164 0.000 0.990 182 T CA -0.858 61.343 62.100 0.167 0.000 0.960 182 T CB 1.401 70.334 68.868 0.107 0.000 0.948 182 T HN 0.270 nan 8.240 nan 0.000 0.438 183 V N 4.839 124.844 119.914 0.152 0.000 2.470 183 V HA 0.152 4.269 4.120 -0.005 0.000 0.276 183 V C 1.035 177.196 176.094 0.111 0.000 1.040 183 V CA -0.001 62.389 62.300 0.149 0.000 1.008 183 V CB 0.254 32.167 31.823 0.150 0.000 0.990 183 V HN 0.886 nan 8.190 nan 0.000 0.477 184 L N 3.713 125.005 121.223 0.115 0.000 2.408 184 L HA 0.290 4.627 4.340 -0.005 0.000 0.215 184 L C 0.931 177.850 176.870 0.081 0.000 1.081 184 L CA 0.600 55.491 54.840 0.085 0.000 0.840 184 L CB 0.459 42.569 42.059 0.084 0.000 1.002 184 L HN 0.670 nan 8.230 nan 0.000 0.468 185 S N -1.462 114.299 115.700 0.101 0.000 2.570 185 S HA 0.626 5.093 4.470 -0.005 0.000 0.270 185 S C -0.831 173.821 174.600 0.087 0.000 1.149 185 S CA -0.419 57.835 58.200 0.090 0.000 0.837 185 S CB 2.119 65.382 63.200 0.104 0.000 1.124 185 S HN -0.004 nan 8.310 nan 0.000 0.465 186 T N 2.647 117.237 114.554 0.061 0.000 2.901 186 T HA 0.728 5.075 4.350 -0.005 0.000 0.293 186 T C -1.459 173.259 174.700 0.030 0.000 1.084 186 T CA -0.796 61.326 62.100 0.038 0.000 1.008 186 T CB 1.776 70.655 68.868 0.018 0.000 1.170 186 T HN 0.619 nan 8.240 nan 0.000 0.509 187 K N 0.860 121.267 120.400 0.011 0.000 2.584 187 K HA 0.370 4.687 4.320 -0.005 0.000 0.260 187 K C -1.190 175.394 176.600 -0.026 0.000 0.949 187 K CA -0.346 55.942 56.287 0.001 0.000 0.888 187 K CB 1.697 34.215 32.500 0.030 0.000 1.330 187 K HN 0.629 nan 8.250 nan 0.000 0.432 188 S N 2.603 118.274 115.700 -0.048 0.000 2.592 188 S HA 0.409 4.876 4.470 -0.005 0.000 0.271 188 S C -0.187 174.377 174.600 -0.060 0.000 1.326 188 S CA -0.545 57.613 58.200 -0.069 0.000 1.024 188 S CB 0.494 63.646 63.200 -0.079 0.000 0.921 188 S HN 0.361 nan 8.310 nan 0.000 0.527 189 L N 1.404 122.595 121.223 -0.053 0.000 2.365 189 L HA 0.466 4.803 4.340 -0.005 0.000 0.267 189 L C 0.988 177.876 176.870 0.029 0.000 1.033 189 L CA -0.144 54.708 54.840 0.019 0.000 0.802 189 L CB 0.129 42.226 42.059 0.064 0.000 1.267 189 L HN 0.680 nan 8.230 nan 0.000 0.457 190 F N 0.115 120.067 119.950 0.002 0.000 2.271 190 F HA -0.226 4.298 4.527 -0.005 0.000 0.302 190 F C 1.617 177.412 175.800 -0.008 0.000 1.063 190 F CA 1.248 59.251 58.000 0.005 0.000 1.362 190 F CB -0.097 38.917 39.000 0.023 0.000 1.060 190 F HN 0.238 nan 8.300 nan 0.000 0.521 191 L N -1.423 119.889 121.223 0.148 0.000 2.766 191 L HA 0.350 4.687 4.340 -0.005 0.000 0.242 191 L C 1.503 178.358 176.870 -0.025 0.000 1.136 191 L CA 0.731 55.609 54.840 0.063 0.000 0.933 191 L CB 0.321 42.425 42.059 0.075 0.000 1.241 191 L HN 0.159 nan 8.230 nan 0.000 0.522 192 G N -1.091 107.674 108.800 -0.058 0.000 2.159 192 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.227 192 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.227 192 G C 0.239 175.053 174.900 -0.145 0.000 0.986 192 G CA -0.274 44.774 45.100 -0.087 0.000 0.651 192 G HN 0.343 nan 8.290 nan 0.000 0.523 193 Q N 0.911 120.564 119.800 -0.245 0.000 2.373 193 Q HA 0.566 4.902 4.340 -0.005 0.000 0.255 193 Q C 0.452 176.313 176.000 -0.231 0.000 0.980 193 Q CA 0.311 55.912 55.803 -0.336 0.000 0.882 193 Q CB 0.785 29.078 28.738 -0.742 0.000 1.249 193 Q HN 0.346 nan 8.270 nan 0.000 0.438 194 K N 1.806 122.084 120.400 -0.203 0.000 2.172 194 K HA 0.371 4.687 4.320 -0.005 0.000 0.276 194 K C -0.918 175.571 176.600 -0.186 0.000 1.013 194 K CA -0.845 55.342 56.287 -0.166 0.000 0.913 194 K CB 0.986 33.389 32.500 -0.161 0.000 1.055 194 K HN 0.287 nan 8.250 nan 0.000 0.461 195 L N 3.004 124.159 121.223 -0.114 0.000 2.287 195 L HA 0.307 4.644 4.340 -0.005 0.000 0.287 195 L C -0.495 176.337 176.870 -0.063 0.000 1.022 195 L CA -0.228 54.557 54.840 -0.091 0.000 0.814 195 L CB 0.871 42.971 42.059 0.068 0.000 1.217 195 L HN 0.574 nan 8.230 nan 0.000 0.420 196 N N 3.656 122.271 118.700 -0.141 0.000 2.342 196 N HA 0.516 5.253 4.740 -0.005 0.000 0.293 196 N C -1.221 174.392 175.510 0.171 0.000 1.026 196 N CA -0.663 52.384 53.050 -0.005 0.000 0.857 196 N CB 2.113 40.548 38.487 -0.087 0.000 1.256 196 N HN 0.428 nan 8.380 nan 0.000 0.484 197 L N 3.747 125.104 121.223 0.224 0.000 2.275 197 L HA 0.537 4.874 4.340 -0.005 0.000 0.288 197 L C -1.269 175.725 176.870 0.206 0.000 1.046 197 L CA -0.564 54.431 54.840 0.259 0.000 0.805 197 L CB 0.647 42.844 42.059 0.230 0.000 1.193 197 L HN 0.509 nan 8.230 nan 0.000 0.426 198 I N 3.235 123.917 120.570 0.188 0.000 2.608 198 I HA 0.289 4.456 4.170 -0.005 0.000 0.295 198 I C -0.420 175.774 176.117 0.129 0.000 1.049 198 I CA -0.419 60.971 61.300 0.150 0.000 1.063 198 I CB 1.898 39.937 38.000 0.066 0.000 1.248 198 I HN 0.475 nan 8.210 nan 0.000 0.424 199 H N 4.519 123.626 119.070 0.060 0.000 2.489 199 H HA 0.826 5.380 4.556 -0.004 0.000 0.322 199 H C -0.793 174.567 175.328 0.054 0.000 1.091 199 H CA 0.121 56.194 56.048 0.042 0.000 1.291 199 H CB 1.080 30.846 29.762 0.006 0.000 1.436 199 H HN 0.532 nan 8.280 nan 0.000 0.480 200 S N 3.332 118.731 115.700 -0.502 0.000 2.586 200 S HA 0.158 4.625 4.470 -0.005 0.000 0.277 200 S C -1.514 172.938 174.600 -0.246 0.000 1.131 200 S CA -0.954 57.017 58.200 -0.381 0.000 0.848 200 S CB 0.746 63.794 63.200 -0.254 0.000 1.091 200 S HN 0.772 nan 8.310 nan 0.000 0.453 201 E N 2.041 122.098 120.200 -0.237 0.000 2.413 201 E HA 0.148 4.495 4.350 -0.005 0.000 0.263 201 E C 1.300 177.759 176.600 -0.235 0.000 1.015 201 E CA 0.194 56.361 56.400 -0.387 0.000 0.916 201 E CB 0.104 29.521 29.700 -0.473 0.000 0.947 201 E HN 0.520 nan 8.360 nan 0.000 0.440 202 I N 1.355 121.803 120.570 -0.204 0.000 2.290 202 I HA -0.379 3.788 4.170 -0.005 0.000 0.253 202 I C 1.914 177.978 176.117 -0.088 0.000 1.112 202 I CA 1.851 63.090 61.300 -0.102 0.000 1.377 202 I CB -1.163 36.790 38.000 -0.079 0.000 1.060 202 I HN 0.483 nan 8.210 nan 0.000 0.428 203 S N 0.923 116.545 115.700 -0.130 0.000 2.368 203 S HA -0.152 4.315 4.470 -0.005 0.000 0.224 203 S C 1.803 176.365 174.600 -0.064 0.000 1.029 203 S CA 1.253 59.396 58.200 -0.094 0.000 0.988 203 S CB -1.046 62.084 63.200 -0.116 0.000 0.838 203 S HN 0.583 nan 8.310 nan 0.000 0.462 204 N N 1.479 120.126 118.700 -0.088 0.000 2.443 204 N HA -0.021 4.716 4.740 -0.005 0.000 0.184 204 N C 1.537 177.135 175.510 0.147 0.000 1.037 204 N CA 0.886 53.913 53.050 -0.038 0.000 0.896 204 N CB -0.392 37.953 38.487 -0.237 0.000 0.959 204 N HN 0.288 nan 8.380 nan 0.000 0.442 205 L N 1.828 123.110 121.223 0.099 0.000 2.137 205 L HA -0.200 4.137 4.340 -0.005 0.000 0.213 205 L C 2.274 179.224 176.870 0.133 0.000 1.085 205 L CA 1.398 56.314 54.840 0.126 0.000 0.760 205 L CB -0.663 41.421 42.059 0.041 0.000 0.893 205 L HN 0.098 nan 8.230 nan 0.000 0.434 206 A N -1.012 121.846 122.820 0.063 0.000 1.972 206 A HA -0.020 4.297 4.320 -0.005 0.000 0.219 206 A C 2.135 179.732 177.584 0.021 0.000 1.169 206 A CA 1.348 53.383 52.037 -0.002 0.000 0.635 206 A CB -1.191 17.772 19.000 -0.062 0.000 0.810 206 A HN 0.516 nan 8.150 nan 0.000 0.446 207 G N -1.967 106.898 108.800 0.109 0.000 3.141 207 G HA2 0.294 4.251 3.960 -0.005 0.000 0.218 207 G HA3 0.294 4.251 3.960 -0.005 0.000 0.218 207 G C 0.131 175.144 174.900 0.189 0.000 1.170 207 G CA -0.340 44.833 45.100 0.122 0.000 0.769 207 G HN 0.292 nan 8.290 nan 0.000 0.546 208 F N 2.630 122.543 119.950 -0.062 0.000 2.456 208 F HA 0.273 4.797 4.527 -0.004 0.000 0.358 208 F C 0.476 176.067 175.800 -0.349 0.000 1.095 208 F CA -1.887 55.865 58.000 -0.414 0.000 1.216 208 F CB 0.757 39.418 39.000 -0.565 0.000 1.125 208 F HN 0.098 nan 8.300 nan 0.000 0.549 209 E N 6.006 125.678 120.200 -0.880 0.000 1.932 209 E HA 0.387 4.734 4.350 -0.005 0.000 0.275 209 E C -0.808 175.207 176.600 -0.974 0.000 1.159 209 E CA -0.266 55.710 56.400 -0.706 0.000 0.905 209 E CB 1.263 30.698 29.700 -0.443 0.000 1.059 209 E HN 0.415 nan 8.360 nan 0.000 0.400 210 V N 2.242 121.746 119.914 -0.683 0.000 3.167 210 V HA -0.002 4.114 4.120 -0.005 0.000 0.293 210 V C 0.261 176.210 176.094 -0.242 0.000 1.379 210 V CA -0.477 61.532 62.300 -0.485 0.000 1.019 210 V CB 2.309 33.780 31.823 -0.588 0.000 1.115 210 V HN 0.612 nan 8.190 nan 0.000 0.442 211 E N 2.609 122.733 120.200 -0.126 0.000 2.112 211 E HA 0.225 4.571 4.350 -0.005 0.000 0.190 211 E C 0.494 177.085 176.600 -0.014 0.000 0.979 211 E CA 1.176 57.540 56.400 -0.061 0.000 0.814 211 E CB 0.411 30.107 29.700 -0.007 0.000 0.762 211 E HN 0.792 nan 8.360 nan 0.000 0.460 212 A N 1.002 123.811 122.820 -0.019 0.000 2.380 212 A HA 0.694 5.011 4.320 -0.005 0.000 0.315 212 A C -0.783 176.759 177.584 -0.069 0.000 1.101 212 A CA -0.574 51.453 52.037 -0.015 0.000 0.771 212 A CB 1.280 20.265 19.000 -0.026 0.000 1.287 212 A HN 0.056 nan 8.150 nan 0.000 0.436 213 I N 1.674 122.195 120.570 -0.082 0.000 2.533 213 I HA 0.334 4.501 4.170 -0.005 0.000 0.290 213 I C -0.890 175.141 176.117 -0.143 0.000 1.056 213 I CA -0.356 60.888 61.300 -0.095 0.000 1.057 213 I CB 2.050 40.018 38.000 -0.054 0.000 1.240 213 I HN 0.513 nan 8.210 nan 0.000 0.423 214 I N 4.673 125.132 120.570 -0.185 0.000 2.325 214 I HA 0.175 4.342 4.170 -0.005 0.000 0.291 214 I C -0.181 175.898 176.117 -0.063 0.000 1.019 214 I CA -0.237 60.957 61.300 -0.176 0.000 1.302 214 I CB 1.054 38.881 38.000 -0.288 0.000 1.401 214 I HN 0.526 nan 8.210 nan 0.000 0.485 215 N N 8.966 127.645 118.700 -0.036 0.000 2.501 215 N HA 0.373 5.110 4.740 -0.005 0.000 0.245 215 N C -2.736 172.833 175.510 0.099 0.000 0.974 215 N CA -1.873 51.213 53.050 0.059 0.000 0.941 215 N CB 1.311 39.880 38.487 0.135 0.000 1.122 215 N HN 0.147 nan 8.380 nan 0.000 0.507 216 P HA 0.195 nan 4.420 nan 0.000 0.280 216 P C -0.406 176.951 177.300 0.096 0.000 1.300 216 P CA -0.195 62.959 63.100 0.089 0.000 0.785 216 P CB 1.082 32.829 31.700 0.078 0.000 0.874 217 T N 0.735 115.349 114.554 0.100 0.000 2.511 217 T HA 0.511 4.858 4.350 -0.005 0.000 0.209 217 T C 0.125 174.863 174.700 0.063 0.000 0.805 217 T CA -0.409 61.738 62.100 0.078 0.000 1.241 217 T CB 0.187 69.096 68.868 0.068 0.000 1.785 217 T HN 0.334 nan 8.240 nan 0.000 0.492 218 N N -0.193 118.534 118.700 0.046 0.000 3.091 218 N HA 0.611 5.348 4.740 -0.005 0.000 0.329 218 N C 1.248 176.773 175.510 0.026 0.000 1.430 218 N CA -0.396 52.678 53.050 0.039 0.000 0.755 218 N CB 0.268 38.775 38.487 0.034 0.000 1.626 218 N HN 0.732 nan 8.380 nan 0.000 0.614 219 A N -0.707 122.127 122.820 0.023 0.000 1.986 219 A HA -0.162 4.155 4.320 -0.005 0.000 0.220 219 A C 0.753 178.336 177.584 -0.002 0.000 1.171 219 A CA 1.829 53.874 52.037 0.014 0.000 0.640 219 A CB -0.724 18.285 19.000 0.015 0.000 0.811 219 A HN 0.666 nan 8.150 nan 0.000 0.451 220 D N -0.854 119.542 120.400 -0.007 0.000 2.349 220 D HA 0.191 4.828 4.640 -0.005 0.000 0.214 220 D C 0.706 176.977 176.300 -0.049 0.000 1.063 220 D CA 0.048 54.034 54.000 -0.023 0.000 0.847 220 D CB -0.231 40.560 40.800 -0.016 0.000 0.933 220 D HN 0.537 nan 8.370 nan 0.000 0.513 221 I N 1.695 122.233 120.570 -0.054 0.000 6.111 221 I HA -0.295 3.871 4.170 -0.005 0.000 0.126 221 I C -0.035 176.019 176.117 -0.105 0.000 1.680 221 I CA 0.448 61.682 61.300 -0.110 0.000 2.435 221 I CB -1.595 36.264 38.000 -0.235 0.000 3.160 221 I HN 0.150 nan 8.210 nan 0.000 0.275 222 D N 2.750 123.121 120.400 -0.049 0.000 2.383 222 D HA 0.272 4.909 4.640 -0.005 0.000 0.252 222 D C -0.052 176.246 176.300 -0.003 0.000 1.166 222 D CA -0.364 53.618 54.000 -0.030 0.000 0.879 222 D CB 1.374 42.167 40.800 -0.013 0.000 1.164 222 D HN 0.274 nan 8.370 nan 0.000 0.462 223 L N 2.530 123.759 121.223 0.009 0.000 2.387 223 L HA 0.224 4.561 4.340 -0.005 0.000 0.267 223 L C 0.762 177.662 176.870 0.050 0.000 1.197 223 L CA -0.097 54.777 54.840 0.057 0.000 1.070 223 L CB -0.236 41.887 42.059 0.107 0.000 1.349 223 L HN 0.315 nan 8.230 nan 0.000 0.422 224 K N 3.160 123.585 120.400 0.041 0.000 3.084 224 K HA 0.313 4.630 4.320 -0.005 0.000 0.172 224 K C -1.463 175.157 176.600 0.032 0.000 1.078 224 K CA -0.238 56.068 56.287 0.032 0.000 0.875 224 K CB 0.323 32.836 32.500 0.023 0.000 1.064 224 K HN 0.592 nan 8.250 nan 0.000 0.597 225 D N -0.483 119.938 120.400 0.035 0.000 2.738 225 D HA 0.016 4.653 4.640 -0.005 0.000 0.229 225 D C -0.305 176.008 176.300 0.022 0.000 1.200 225 D CA -0.473 53.543 54.000 0.027 0.000 0.746 225 D CB 0.658 41.478 40.800 0.033 0.000 1.597 225 D HN -0.078 nan 8.370 nan 0.000 0.471 226 D N 0.469 120.872 120.400 0.005 0.000 4.269 226 D HA -0.274 4.363 4.640 -0.005 0.000 0.343 226 D C 1.860 178.159 176.300 -0.003 0.000 1.351 226 D CA 2.541 56.534 54.000 -0.011 0.000 1.052 226 D CB -0.277 40.502 40.800 -0.035 0.000 0.912 226 D HN 0.460 nan 8.370 nan 0.000 0.642 227 L N 0.492 121.719 121.223 0.007 0.000 1.970 227 L HA -0.056 4.281 4.340 -0.005 0.000 0.212 227 L C 2.332 179.233 176.870 0.052 0.000 1.071 227 L CA 2.882 57.735 54.840 0.021 0.000 0.751 227 L CB -1.121 40.956 42.059 0.030 0.000 0.889 227 L HN 0.155 nan 8.230 nan 0.000 0.432 228 G N -0.694 108.152 108.800 0.076 0.000 2.553 228 G HA2 -0.410 3.547 3.960 -0.005 0.000 0.218 228 G HA3 -0.410 3.547 3.960 -0.005 0.000 0.218 228 G C 1.499 176.464 174.900 0.108 0.000 1.195 228 G CA 1.227 46.395 45.100 0.115 0.000 0.779 228 G HN 0.615 nan 8.290 nan 0.000 0.577 229 N N -0.593 118.147 118.700 0.066 0.000 2.094 229 N HA -0.166 4.571 4.740 -0.005 0.000 0.191 229 N C 2.298 177.832 175.510 0.039 0.000 1.023 229 N CA 1.617 54.698 53.050 0.051 0.000 0.857 229 N CB -0.145 38.358 38.487 0.026 0.000 1.013 229 N HN 0.398 nan 8.380 nan 0.000 0.426 230 T N 0.293 114.858 114.554 0.019 0.000 2.942 230 T HA 0.005 4.351 4.350 -0.005 0.000 0.265 230 T C 1.830 176.513 174.700 -0.028 0.000 1.062 230 T CA 0.314 62.410 62.100 -0.008 0.000 1.139 230 T CB 0.023 68.876 68.868 -0.025 0.000 0.883 230 T HN -0.028 nan 8.240 nan 0.000 0.468 231 L N 1.527 122.737 121.223 -0.023 0.000 2.079 231 L HA 0.041 4.378 4.340 -0.005 0.000 0.210 231 L C 2.491 179.297 176.870 -0.106 0.000 1.081 231 L CA 1.735 56.500 54.840 -0.126 0.000 0.752 231 L CB -0.884 41.159 42.059 -0.025 0.000 0.896 231 L HN 0.418 nan 8.230 nan 0.000 0.433 232 E N -0.901 119.369 120.200 0.117 0.000 2.150 232 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 232 E C 1.991 178.644 176.600 0.088 0.000 0.985 232 E CA 0.635 57.153 56.400 0.196 0.000 0.814 232 E CB 0.126 29.931 29.700 0.176 0.000 0.752 232 E HN 0.395 nan 8.360 nan 0.000 0.466 233 K N 0.816 121.234 120.400 0.029 0.000 2.076 233 K HA -0.092 4.224 4.320 -0.005 0.000 0.204 233 K C 1.928 178.519 176.600 -0.015 0.000 1.051 233 K CA 0.809 57.102 56.287 0.009 0.000 0.949 233 K CB -0.189 32.310 32.500 -0.001 0.000 0.726 233 K HN -0.078 nan 8.250 nan 0.000 0.443 234 K N 0.579 120.947 120.400 -0.054 0.000 2.486 234 K HA -0.006 4.311 4.320 -0.005 0.000 0.194 234 K C 1.637 178.172 176.600 -0.108 0.000 1.033 234 K CA 0.720 56.959 56.287 -0.080 0.000 1.004 234 K CB 0.007 32.447 32.500 -0.100 0.000 0.798 234 K HN 0.246 nan 8.250 nan 0.000 0.495 235 G N -0.812 107.923 108.800 -0.108 0.000 2.784 235 G HA2 0.322 4.279 3.960 -0.005 0.000 0.208 235 G HA3 0.322 4.279 3.960 -0.005 0.000 0.208 235 G C 0.494 175.457 174.900 0.105 0.000 1.120 235 G CA 0.149 45.205 45.100 -0.073 0.000 0.774 235 G HN 0.535 nan 8.290 nan 0.000 0.528 236 G N 0.401 109.256 108.800 0.093 0.000 2.796 236 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.226 236 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.226 236 G C 0.740 175.705 174.900 0.108 0.000 1.381 236 G CA 0.415 45.564 45.100 0.081 0.000 0.867 236 G HN 0.455 nan 8.290 nan 0.000 0.552 237 K N -0.181 120.251 120.400 0.052 0.000 2.063 237 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 237 K C 2.367 178.968 176.600 0.003 0.000 1.048 237 K CA 2.154 58.455 56.287 0.024 0.000 0.928 237 K CB -0.249 32.250 32.500 -0.002 0.000 0.713 237 K HN 0.547 nan 8.250 nan 0.000 0.442 238 E N 0.004 120.193 120.200 -0.019 0.000 2.086 238 E HA -0.256 4.091 4.350 -0.005 0.000 0.205 238 E C 1.831 178.370 176.600 -0.102 0.000 1.027 238 E CA 1.794 58.111 56.400 -0.139 0.000 0.830 238 E CB -0.386 29.235 29.700 -0.131 0.000 0.751 238 E HN 0.426 nan 8.360 nan 0.000 0.456 239 F N 1.099 121.035 119.950 -0.025 0.000 2.234 239 F HA -0.141 4.383 4.527 -0.005 0.000 0.296 239 F C 2.299 178.141 175.800 0.069 0.000 1.089 239 F CA 1.266 59.327 58.000 0.102 0.000 1.343 239 F CB -0.099 38.972 39.000 0.118 0.000 1.040 239 F HN -0.081 nan 8.300 nan 0.000 0.498 240 V N -1.579 118.310 119.914 -0.042 0.000 2.453 240 V HA -0.128 3.989 4.120 -0.005 0.000 0.247 240 V C 2.121 178.121 176.094 -0.157 0.000 1.048 240 V CA 1.905 64.123 62.300 -0.137 0.000 1.049 240 V CB -0.767 31.060 31.823 0.007 0.000 0.672 240 V HN 0.298 nan 8.190 nan 0.000 0.457 241 E N 1.166 121.299 120.200 -0.111 0.000 2.077 241 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 241 E C 2.432 178.965 176.600 -0.113 0.000 0.989 241 E CA 1.641 57.981 56.400 -0.100 0.000 0.800 241 E CB -0.432 29.214 29.700 -0.089 0.000 0.746 241 E HN 0.727 nan 8.360 nan 0.000 0.452 242 A N 1.250 123.993 122.820 -0.129 0.000 1.940 242 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 242 A C 2.534 180.053 177.584 -0.107 0.000 1.176 242 A CA 1.972 53.973 52.037 -0.061 0.000 0.631 242 A CB -0.788 18.267 19.000 0.092 0.000 0.814 242 A HN 0.230 nan 8.150 nan 0.000 0.446 243 V N -2.564 117.201 119.914 -0.248 0.000 2.453 243 V HA -0.114 4.003 4.120 -0.005 0.000 0.247 243 V C 2.235 178.227 176.094 -0.171 0.000 1.048 243 V CA 1.743 63.892 62.300 -0.251 0.000 1.049 243 V CB -0.967 30.619 31.823 -0.394 0.000 0.672 243 V HN 0.307 nan 8.190 nan 0.000 0.457 244 L N 0.650 121.787 121.223 -0.142 0.000 2.131 244 L HA -0.031 4.306 4.340 -0.005 0.000 0.210 244 L C 2.566 179.395 176.870 -0.067 0.000 1.092 244 L CA 1.813 56.596 54.840 -0.095 0.000 0.759 244 L CB -1.002 41.011 42.059 -0.077 0.000 0.903 244 L HN 0.329 nan 8.230 nan 0.000 0.435 245 E N -0.513 119.652 120.200 -0.058 0.000 2.031 245 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 245 E C 2.155 178.739 176.600 -0.027 0.000 0.994 245 E CA 1.465 57.846 56.400 -0.031 0.000 0.800 245 E CB -0.585 29.108 29.700 -0.012 0.000 0.752 245 E HN 0.428 nan 8.360 nan 0.000 0.447 246 L N 1.335 122.537 121.223 -0.034 0.000 2.187 246 L HA -0.154 4.183 4.340 -0.005 0.000 0.213 246 L C 2.193 179.037 176.870 -0.044 0.000 1.100 246 L CA 1.563 56.387 54.840 -0.026 0.000 0.765 246 L CB -0.163 41.884 42.059 -0.019 0.000 0.904 246 L HN -0.047 nan 8.230 nan 0.000 0.437 247 R N -0.779 119.682 120.500 -0.066 0.000 2.073 247 R HA -0.080 4.257 4.340 -0.005 0.000 0.229 247 R C 2.252 178.530 176.300 -0.036 0.000 1.120 247 R CA 1.313 57.377 56.100 -0.060 0.000 0.967 247 R CB -0.160 30.097 30.300 -0.071 0.000 0.862 247 R HN 0.367 nan 8.270 nan 0.000 0.436 248 K N 0.513 120.894 120.400 -0.031 0.000 1.973 248 K HA -0.160 4.157 4.320 -0.005 0.000 0.212 248 K C 2.096 178.687 176.600 -0.014 0.000 1.047 248 K CA 1.258 57.533 56.287 -0.020 0.000 0.937 248 K CB -0.124 32.365 32.500 -0.018 0.000 0.721 248 K HN -0.145 nan 8.250 nan 0.000 0.440 249 K N 1.235 121.629 120.400 -0.010 0.000 2.147 249 K HA -0.123 4.194 4.320 -0.005 0.000 0.205 249 K C 1.712 178.311 176.600 -0.003 0.000 1.049 249 K CA 1.310 57.595 56.287 -0.003 0.000 0.936 249 K CB -0.091 32.411 32.500 0.003 0.000 0.722 249 K HN 0.149 nan 8.250 nan 0.000 0.446 250 N N -1.087 117.610 118.700 -0.006 0.000 2.436 250 N HA 0.006 4.743 4.740 -0.005 0.000 0.178 250 N C 0.645 176.151 175.510 -0.006 0.000 1.026 250 N CA 1.241 54.289 53.050 -0.004 0.000 0.880 250 N CB 0.639 39.125 38.487 -0.001 0.000 1.061 250 N HN 0.203 nan 8.380 nan 0.000 0.434 251 G N 0.600 109.393 108.800 -0.012 0.000 2.512 251 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.210 251 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.210 251 G C -2.733 172.159 174.900 -0.013 0.000 1.295 251 G CA -0.545 44.549 45.100 -0.011 0.000 0.934 251 G HN 0.287 nan 8.290 nan 0.000 0.554 252 P HA 0.482 nan 4.420 nan 0.000 0.276 252 P C -0.113 177.187 177.300 0.000 0.000 1.243 252 P CA -0.547 62.549 63.100 -0.006 0.000 0.768 252 P CB 0.958 32.657 31.700 -0.001 0.000 0.856 253 L N 4.040 125.263 121.223 0.001 0.000 2.462 253 L HA 0.078 4.414 4.340 -0.005 0.000 0.272 253 L C 1.037 177.918 176.870 0.018 0.000 1.166 253 L CA 0.209 55.056 54.840 0.011 0.000 0.880 253 L CB -0.528 41.540 42.059 0.015 0.000 1.142 253 L HN 0.483 nan 8.230 nan 0.000 0.473 254 E N 3.605 123.817 120.200 0.020 0.000 2.622 254 E HA 0.301 4.648 4.350 -0.005 0.000 0.255 254 E C -0.813 175.805 176.600 0.030 0.000 1.313 254 E CA -1.027 55.386 56.400 0.022 0.000 1.011 254 E CB 0.532 30.243 29.700 0.019 0.000 1.173 254 E HN 0.323 nan 8.360 nan 0.000 0.601 255 V N 0.844 120.778 119.914 0.032 0.000 2.488 255 V HA 0.338 4.455 4.120 -0.005 0.000 0.277 255 V C 0.751 176.870 176.094 0.042 0.000 1.046 255 V CA 0.881 63.206 62.300 0.041 0.000 0.986 255 V CB -0.052 31.798 31.823 0.044 0.000 0.989 255 V HN 0.972 nan 8.190 nan 0.000 0.475 256 A N 3.756 126.604 122.820 0.047 0.000 3.383 256 A HA -0.123 4.194 4.320 -0.005 0.000 0.264 256 A C 1.056 178.663 177.584 0.038 0.000 1.154 256 A CA 0.652 52.716 52.037 0.045 0.000 1.179 256 A CB -1.954 17.073 19.000 0.044 0.000 1.133 256 A HN 1.676 nan 8.150 nan 0.000 0.933 257 G N -0.693 108.129 108.800 0.037 0.000 2.442 257 G HA2 0.664 4.621 3.960 -0.005 0.000 0.249 257 G HA3 0.664 4.621 3.960 -0.005 0.000 0.249 257 G C 0.011 174.934 174.900 0.038 0.000 1.263 257 G CA 0.685 45.805 45.100 0.033 0.000 0.846 257 G HN 2.012 nan 8.290 nan 0.000 0.555 258 A N 0.798 123.637 122.820 0.031 0.000 2.386 258 A HA 0.973 5.290 4.320 -0.005 0.000 0.311 258 A C -0.079 177.525 177.584 0.034 0.000 1.068 258 A CA -0.071 51.986 52.037 0.034 0.000 0.743 258 A CB 1.893 20.899 19.000 0.011 0.000 1.258 258 A HN 2.086 nan 8.150 nan 0.000 0.429 259 A N 0.714 123.571 122.820 0.062 0.000 2.587 259 A HA 0.771 5.088 4.320 -0.005 0.000 0.293 259 A C -0.502 177.148 177.584 0.110 0.000 1.087 259 A CA -0.179 51.898 52.037 0.066 0.000 0.692 259 A CB 0.982 20.024 19.000 0.070 0.000 1.291 259 A HN 2.007 nan 8.150 nan 0.000 0.407 260 V N -0.712 119.248 119.914 0.078 0.000 2.834 260 V HA 0.928 5.045 4.120 -0.005 0.000 0.313 260 V C 0.343 176.565 176.094 0.213 0.000 1.060 260 V CA -0.319 62.036 62.300 0.093 0.000 0.989 260 V CB 1.336 33.136 31.823 -0.038 0.000 1.041 260 V HN 1.324 nan 8.190 nan 0.000 0.459 261 S N 0.837 116.697 115.700 0.268 0.000 2.588 261 S HA 0.809 5.276 4.470 -0.005 0.000 0.275 261 S C -0.346 174.447 174.600 0.321 0.000 1.130 261 S CA -0.083 58.289 58.200 0.287 0.000 0.855 261 S CB 1.741 65.143 63.200 0.335 0.000 1.116 261 S HN 1.791 nan 8.310 nan 0.000 0.472 262 A N 1.362 124.293 122.820 0.185 0.000 2.388 262 A HA 0.581 4.898 4.320 -0.005 0.000 0.257 262 A C 0.904 178.466 177.584 -0.037 0.000 1.095 262 A CA 0.002 51.943 52.037 -0.160 0.000 0.791 262 A CB -0.183 18.515 19.000 -0.503 0.000 1.029 262 A HN 1.273 nan 8.150 nan 0.000 0.489 263 G N 0.673 109.355 108.800 -0.197 0.000 3.541 263 G HA2 0.244 4.201 3.960 -0.005 0.000 0.253 263 G HA3 0.244 4.201 3.960 -0.005 0.000 0.253 263 G C 0.780 175.620 174.900 -0.101 0.000 1.017 263 G CA -0.173 44.887 45.100 -0.068 0.000 1.832 263 G HN 0.893 nan 8.290 nan 0.000 0.649 264 H N 1.265 120.400 119.070 0.107 0.000 2.321 264 H HA -0.175 4.378 4.556 -0.005 0.000 0.295 264 H C 2.614 177.930 175.328 -0.020 0.000 1.102 264 H CA 2.020 58.095 56.048 0.045 0.000 1.266 264 H CB -0.179 29.654 29.762 0.119 0.000 1.363 264 H HN 0.502 nan 8.280 nan 0.000 0.492 265 G N 1.076 109.917 108.800 0.067 0.000 2.396 265 G HA2 0.016 3.973 3.960 -0.005 0.000 0.214 265 G HA3 0.016 3.973 3.960 -0.005 0.000 0.214 265 G C 0.985 175.835 174.900 -0.083 0.000 1.166 265 G CA 0.148 45.235 45.100 -0.022 0.000 0.793 265 G HN 0.123 nan 8.290 nan 0.000 0.533 266 L N 0.362 121.493 121.223 -0.154 0.000 2.476 266 L HA 0.246 4.583 4.340 -0.005 0.000 0.255 266 L C -0.886 175.906 176.870 -0.131 0.000 1.218 266 L CA -1.608 53.138 54.840 -0.156 0.000 0.819 266 L CB 0.061 41.991 42.059 -0.215 0.000 1.119 266 L HN -0.069 nan 8.230 nan 0.000 0.485 267 P HA -0.057 nan 4.420 nan 0.000 0.221 267 P C 0.309 177.510 177.300 -0.164 0.000 1.150 267 P CA 0.715 63.734 63.100 -0.135 0.000 0.800 267 P CB 0.035 31.653 31.700 -0.137 0.000 0.787 268 A N 0.721 123.439 122.820 -0.169 0.000 2.462 268 A HA 0.070 4.387 4.320 -0.005 0.000 0.243 268 A C 1.450 178.915 177.584 -0.198 0.000 1.076 268 A CA -0.028 51.910 52.037 -0.165 0.000 0.773 268 A CB 0.202 19.122 19.000 -0.135 0.000 1.010 268 A HN 0.023 nan 8.150 nan 0.000 0.493 269 K N 0.644 120.921 120.400 -0.206 0.000 2.031 269 K HA 0.050 4.366 4.320 -0.005 0.000 0.205 269 K C -0.633 175.549 176.600 -0.697 0.000 1.049 269 K CA 1.184 57.218 56.287 -0.422 0.000 0.939 269 K CB -0.025 32.291 32.500 -0.306 0.000 0.717 269 K HN 0.660 nan 8.250 nan 0.000 0.438 270 F N -0.554 119.347 119.950 -0.082 0.000 2.588 270 F HA 0.341 4.865 4.527 -0.006 0.000 0.314 270 F C -0.551 175.199 175.800 -0.083 0.000 1.069 270 F CA -1.271 56.689 58.000 -0.066 0.000 0.931 270 F CB 1.717 40.678 39.000 -0.065 0.000 1.260 270 F HN -0.420 nan 8.300 nan 0.000 0.465 271 V N 3.632 123.618 119.914 0.120 0.000 2.417 271 V HA 0.400 4.517 4.120 -0.005 0.000 0.291 271 V C -0.199 175.755 176.094 -0.234 0.000 1.024 271 V CA -0.678 61.577 62.300 -0.075 0.000 0.861 271 V CB 1.626 33.410 31.823 -0.065 0.000 0.985 271 V HN 0.499 nan 8.190 nan 0.000 0.436 272 I N 5.413 125.848 120.570 -0.225 0.000 2.287 272 I HA 0.323 4.489 4.170 -0.005 0.000 0.290 272 I C 0.050 176.052 176.117 -0.190 0.000 1.069 272 I CA -0.407 60.780 61.300 -0.188 0.000 1.237 272 I CB 0.140 38.056 38.000 -0.140 0.000 1.418 272 I HN 0.560 nan 8.210 nan 0.000 0.481 273 H N 5.433 124.520 119.070 0.028 0.000 2.690 273 H HA 0.326 4.879 4.556 -0.005 0.000 0.314 273 H C -0.127 175.212 175.328 0.018 0.000 1.069 273 H CA -0.463 55.603 56.048 0.031 0.000 1.436 273 H CB 1.445 31.227 29.762 0.034 0.000 1.462 273 H HN 0.708 nan 8.280 nan 0.000 0.511 274 C N 2.391 121.771 119.300 0.134 0.000 2.802 274 C HA 0.465 4.922 4.460 -0.005 0.000 0.307 274 C C 0.317 175.355 174.990 0.080 0.000 1.222 274 C CA -1.161 57.909 59.018 0.087 0.000 1.580 274 C CB 1.086 28.863 27.740 0.061 0.000 2.119 274 C HN 0.812 nan 8.230 nan 0.000 0.479 275 N N 1.532 120.271 118.700 0.064 0.000 2.936 275 N HA 0.303 5.040 4.740 -0.005 0.000 0.243 275 N C -0.173 175.373 175.510 0.059 0.000 1.149 275 N CA 0.249 53.334 53.050 0.059 0.000 0.914 275 N CB 0.919 39.435 38.487 0.050 0.000 1.179 275 N HN 0.952 nan 8.380 nan 0.000 0.502 276 S N 3.008 118.743 115.700 0.058 0.000 2.573 276 S HA 0.329 4.796 4.470 -0.005 0.000 0.277 276 S C -2.131 172.521 174.600 0.086 0.000 1.346 276 S CA -0.859 57.370 58.200 0.048 0.000 1.034 276 S CB 0.267 63.475 63.200 0.012 0.000 0.879 276 S HN 0.447 nan 8.310 nan 0.000 0.528 277 P HA 0.241 nan 4.420 nan 0.000 0.274 277 P C -0.995 176.495 177.300 0.316 0.000 1.256 277 P CA -0.513 62.700 63.100 0.190 0.000 0.795 277 P CB 0.301 32.129 31.700 0.213 0.000 1.038 278 V N 0.955 121.033 119.914 0.274 0.000 2.472 278 V HA 0.172 4.289 4.120 -0.005 0.000 0.290 278 V C 0.467 176.728 176.094 0.278 0.000 1.037 278 V CA -0.908 61.572 62.300 0.301 0.000 0.908 278 V CB 1.115 33.038 31.823 0.167 0.000 0.985 278 V HN 0.638 nan 8.190 nan 0.000 0.454 279 W N 4.443 125.797 121.300 0.091 0.000 2.295 279 W HA 0.339 4.997 4.660 -0.002 0.000 0.335 279 W C 1.070 177.508 176.519 -0.136 0.000 1.351 279 W CA 1.327 58.513 57.345 -0.265 0.000 1.273 279 W CB 0.666 29.947 29.460 -0.298 0.000 1.214 279 W HN 0.996 nan 8.180 nan 0.000 0.563 280 G N 3.122 111.393 108.800 -0.882 0.000 2.195 280 G HA2 -0.195 3.761 3.960 -0.005 0.000 0.246 280 G HA3 -0.195 3.761 3.960 -0.005 0.000 0.246 280 G C 0.209 174.927 174.900 -0.303 0.000 0.984 280 G CA 0.140 44.905 45.100 -0.558 0.000 0.633 280 G HN 1.142 nan 8.290 nan 0.000 0.525 281 A N 0.087 122.772 122.820 -0.226 0.000 2.466 281 A HA 0.491 4.808 4.320 -0.005 0.000 0.238 281 A C 0.463 177.955 177.584 -0.153 0.000 1.074 281 A CA 0.757 52.723 52.037 -0.118 0.000 0.774 281 A CB 0.195 19.181 19.000 -0.022 0.000 1.015 281 A HN 0.546 nan 8.150 nan 0.000 0.498 282 D N 0.307 120.650 120.400 -0.096 0.000 2.458 282 D HA 0.164 4.801 4.640 -0.005 0.000 0.243 282 D C 0.241 176.498 176.300 -0.071 0.000 1.146 282 D CA 0.833 54.779 54.000 -0.089 0.000 0.877 282 D CB 0.088 40.854 40.800 -0.056 0.000 1.176 282 D HN 0.517 nan 8.370 nan 0.000 0.461 283 K N 1.719 122.070 120.400 -0.082 0.000 3.016 283 K HA -0.258 4.059 4.320 -0.005 0.000 0.262 283 K C 1.355 177.941 176.600 -0.024 0.000 1.043 283 K CA 0.780 57.037 56.287 -0.049 0.000 0.761 283 K CB -2.279 30.210 32.500 -0.018 0.000 1.230 283 K HN 0.648 nan 8.250 nan 0.000 0.485 284 C N -1.578 117.680 119.300 -0.070 0.000 2.432 284 C HA -0.055 4.402 4.460 -0.005 0.000 0.280 284 C C 2.014 177.133 174.990 0.215 0.000 1.353 284 C CA 0.771 59.815 59.018 0.043 0.000 1.766 284 C CB -0.243 27.451 27.740 -0.076 0.000 1.924 284 C HN 0.512 nan 8.230 nan 0.000 0.509 285 E N 1.390 121.660 120.200 0.116 0.000 2.046 285 E HA -0.166 4.181 4.350 -0.005 0.000 0.190 285 E C 2.062 178.763 176.600 0.168 0.000 0.982 285 E CA 1.541 58.078 56.400 0.228 0.000 0.800 285 E CB -0.289 29.497 29.700 0.144 0.000 0.756 285 E HN 0.700 nan 8.360 nan 0.000 0.449 286 E N 1.273 121.530 120.200 0.094 0.000 2.058 286 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 286 E C 2.152 178.800 176.600 0.079 0.000 0.997 286 E CA 0.875 57.318 56.400 0.071 0.000 0.801 286 E CB -0.195 29.531 29.700 0.043 0.000 0.746 286 E HN 0.137 nan 8.360 nan 0.000 0.450 287 L N 0.505 121.781 121.223 0.089 0.000 2.079 287 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 287 L C 2.398 179.322 176.870 0.090 0.000 1.081 287 L CA 0.853 55.745 54.840 0.086 0.000 0.752 287 L CB -0.309 41.804 42.059 0.089 0.000 0.896 287 L HN 0.250 nan 8.230 nan 0.000 0.433 288 L N -0.432 120.866 121.223 0.124 0.000 2.093 288 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 288 L C 2.448 179.338 176.870 0.033 0.000 1.085 288 L CA 1.510 56.374 54.840 0.039 0.000 0.755 288 L CB -0.201 41.837 42.059 -0.036 0.000 0.904 288 L HN 0.394 nan 8.230 nan 0.000 0.435 289 E N -0.277 119.959 120.200 0.061 0.000 2.072 289 E HA -0.280 4.067 4.350 -0.005 0.000 0.191 289 E C 2.014 178.641 176.600 0.045 0.000 0.985 289 E CA 1.015 57.444 56.400 0.047 0.000 0.801 289 E CB 0.091 29.823 29.700 0.053 0.000 0.750 289 E HN 0.169 nan 8.360 nan 0.000 0.452 290 K N 0.631 121.060 120.400 0.049 0.000 2.026 290 K HA -0.107 4.210 4.320 -0.005 0.000 0.208 290 K C 2.084 178.709 176.600 0.042 0.000 1.048 290 K CA 1.680 57.995 56.287 0.045 0.000 0.929 290 K CB -0.625 31.902 32.500 0.044 0.000 0.713 290 K HN 0.007 nan 8.250 nan 0.000 0.439 291 T N 0.255 114.835 114.554 0.044 0.000 2.624 291 T HA -0.178 4.169 4.350 -0.005 0.000 0.268 291 T C 1.849 176.585 174.700 0.059 0.000 1.041 291 T CA 1.833 63.961 62.100 0.047 0.000 1.159 291 T CB -0.537 68.359 68.868 0.046 0.000 0.863 291 T HN -0.024 nan 8.240 nan 0.000 0.434 292 V N 1.195 121.152 119.914 0.071 0.000 2.287 292 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 292 V C 2.496 178.607 176.094 0.029 0.000 1.053 292 V CA 1.822 64.189 62.300 0.113 0.000 1.027 292 V CB -0.518 31.341 31.823 0.060 0.000 0.646 292 V HN 0.425 nan 8.190 nan 0.000 0.447 293 K N -0.026 120.372 120.400 -0.004 0.000 2.057 293 K HA -0.146 4.170 4.320 -0.005 0.000 0.207 293 K C 2.081 178.643 176.600 -0.063 0.000 1.049 293 K CA 1.548 57.808 56.287 -0.044 0.000 0.931 293 K CB -0.281 32.263 32.500 0.073 0.000 0.714 293 K HN 0.393 nan 8.250 nan 0.000 0.440 294 N N 0.472 119.168 118.700 -0.008 0.000 2.069 294 N HA -0.171 4.566 4.740 -0.005 0.000 0.191 294 N C 1.731 177.214 175.510 -0.044 0.000 1.031 294 N CA 1.298 54.343 53.050 -0.007 0.000 0.852 294 N CB -0.701 37.794 38.487 0.012 0.000 1.018 294 N HN 0.218 nan 8.380 nan 0.000 0.423 295 C N 0.571 119.844 119.300 -0.045 0.000 2.411 295 C HA -0.011 4.445 4.460 -0.005 0.000 0.279 295 C C 2.754 177.650 174.990 -0.156 0.000 1.288 295 C CA 0.244 59.212 59.018 -0.084 0.000 1.764 295 C CB -1.293 26.406 27.740 -0.069 0.000 1.974 295 C HN 0.398 nan 8.230 nan 0.000 0.498 296 L N 0.949 122.019 121.223 -0.255 0.000 2.109 296 L HA -0.054 4.283 4.340 -0.005 0.000 0.207 296 L C 2.885 179.548 176.870 -0.346 0.000 1.086 296 L CA 1.337 55.880 54.840 -0.494 0.000 0.760 296 L CB -0.735 40.592 42.059 -1.219 0.000 0.910 296 L HN 0.284 nan 8.230 nan 0.000 0.437 297 A N 0.080 122.790 122.820 -0.182 0.000 1.940 297 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 297 A C 2.291 179.872 177.584 -0.005 0.000 1.176 297 A CA 1.464 53.535 52.037 0.056 0.000 0.631 297 A CB -0.661 18.392 19.000 0.087 0.000 0.814 297 A HN 0.345 nan 8.150 nan 0.000 0.446 298 L N -1.040 120.146 121.223 -0.063 0.000 2.027 298 L HA -0.191 4.146 4.340 -0.005 0.000 0.206 298 L C 3.155 179.954 176.870 -0.118 0.000 1.074 298 L CA 1.045 55.831 54.840 -0.090 0.000 0.745 298 L CB -0.614 41.385 42.059 -0.100 0.000 0.898 298 L HN 0.479 nan 8.230 nan 0.000 0.433 299 A N -0.218 122.537 122.820 -0.108 0.000 1.859 299 A HA -0.310 4.007 4.320 -0.005 0.000 0.217 299 A C 2.038 179.599 177.584 -0.038 0.000 1.198 299 A CA 2.258 54.245 52.037 -0.084 0.000 0.629 299 A CB -0.806 18.157 19.000 -0.061 0.000 0.830 299 A HN 0.395 nan 8.150 nan 0.000 0.446 300 D N -0.572 119.839 120.400 0.019 0.000 2.149 300 D HA -0.183 4.454 4.640 -0.005 0.000 0.198 300 D C 1.592 177.906 176.300 0.023 0.000 0.990 300 D CA 1.800 55.842 54.000 0.069 0.000 0.839 300 D CB -0.292 40.604 40.800 0.159 0.000 0.948 300 D HN 0.645 nan 8.370 nan 0.000 0.460 301 D N -0.022 120.374 120.400 -0.007 0.000 2.269 301 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 301 D C 1.170 177.425 176.300 -0.074 0.000 0.963 301 D CA 0.896 54.877 54.000 -0.031 0.000 0.864 301 D CB 0.131 40.912 40.800 -0.032 0.000 0.936 301 D HN -0.080 nan 8.370 nan 0.000 0.505 302 K N 0.648 120.975 120.400 -0.121 0.000 2.437 302 K HA 0.086 4.403 4.320 -0.005 0.000 0.205 302 K C -0.239 176.324 176.600 -0.062 0.000 1.026 302 K CA -0.160 56.026 56.287 -0.168 0.000 1.153 302 K CB 0.254 32.498 32.500 -0.428 0.000 0.863 302 K HN 0.204 nan 8.250 nan 0.000 0.502 303 K N 1.291 121.678 120.400 -0.021 0.000 3.730 303 K HA -0.189 4.128 4.320 -0.005 0.000 0.276 303 K C -0.442 176.177 176.600 0.032 0.000 0.904 303 K CA 0.450 56.747 56.287 0.017 0.000 0.741 303 K CB -1.608 30.905 32.500 0.021 0.000 1.542 303 K HN 0.204 nan 8.250 nan 0.000 0.446 304 L N 1.014 122.257 121.223 0.032 0.000 2.331 304 L HA 0.272 4.609 4.340 -0.005 0.000 0.275 304 L C 1.504 178.405 176.870 0.052 0.000 1.022 304 L CA -0.595 54.274 54.840 0.048 0.000 0.812 304 L CB 1.473 43.559 42.059 0.046 0.000 1.257 304 L HN 0.339 nan 8.230 nan 0.000 0.435 305 K N -0.097 120.329 120.400 0.043 0.000 2.361 305 K HA 0.179 4.496 4.320 -0.005 0.000 0.194 305 K C -0.033 176.590 176.600 0.039 0.000 1.032 305 K CA 0.038 56.348 56.287 0.039 0.000 1.048 305 K CB 0.562 33.075 32.500 0.021 0.000 0.842 305 K HN 0.506 nan 8.250 nan 0.000 0.526 306 S N 0.111 115.836 115.700 0.042 0.000 2.548 306 S HA 0.516 4.982 4.470 -0.005 0.000 0.278 306 S C -1.131 173.505 174.600 0.060 0.000 1.150 306 S CA -0.967 57.270 58.200 0.061 0.000 0.907 306 S CB 1.232 64.484 63.200 0.086 0.000 1.108 306 S HN 0.275 nan 8.310 nan 0.000 0.459 307 I N 1.586 122.210 120.570 0.090 0.000 2.769 307 I HA 0.815 4.982 4.170 -0.005 0.000 0.298 307 I C -1.255 174.917 176.117 0.093 0.000 1.128 307 I CA -0.987 60.324 61.300 0.017 0.000 1.031 307 I CB 2.042 39.996 38.000 -0.076 0.000 1.235 307 I HN 1.102 nan 8.210 nan 0.000 0.423 308 A N 6.547 129.376 122.820 0.016 0.000 2.319 308 A HA 0.699 5.016 4.320 -0.005 0.000 0.310 308 A C -1.501 176.069 177.584 -0.023 0.000 1.152 308 A CA -0.307 51.817 52.037 0.145 0.000 0.783 308 A CB 0.464 19.623 19.000 0.266 0.000 1.184 308 A HN 0.527 nan 8.150 nan 0.000 0.474 309 F N 4.320 124.321 119.950 0.085 0.000 2.404 309 F HA 0.484 5.009 4.527 -0.003 0.000 0.345 309 F C -1.516 174.378 175.800 0.156 0.000 1.110 309 F CA -1.504 56.587 58.000 0.152 0.000 1.130 309 F CB 1.487 40.675 39.000 0.313 0.000 1.129 309 F HN 0.435 nan 8.300 nan 0.000 0.500 310 P HA 0.112 nan 4.420 nan 0.000 0.344 310 P C -0.752 176.648 177.300 0.166 0.000 1.321 310 P CA -0.535 62.664 63.100 0.165 0.000 0.773 310 P CB 0.582 32.336 31.700 0.091 0.000 1.723 311 S N -0.592 115.155 115.700 0.077 0.000 2.439 311 S HA 0.394 4.861 4.470 -0.005 0.000 0.282 311 S C -0.041 174.609 174.600 0.083 0.000 1.170 311 S CA -0.618 57.611 58.200 0.049 0.000 1.054 311 S CB -1.512 61.700 63.200 0.019 0.000 0.956 311 S HN 0.152 nan 8.310 nan 0.000 0.490 312 I N 4.478 125.105 120.570 0.096 0.000 2.392 312 I HA 0.466 4.633 4.170 -0.005 0.000 0.295 312 I C 1.380 177.468 176.117 -0.049 0.000 0.985 312 I CA 0.095 61.430 61.300 0.058 0.000 1.221 312 I CB 1.465 39.528 38.000 0.105 0.000 1.366 312 I HN 0.951 nan 8.210 nan 0.000 0.467 313 G N 3.903 112.648 108.800 -0.092 0.000 2.320 313 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.242 313 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.242 313 G C 0.518 175.424 174.900 0.011 0.000 1.033 313 G CA 0.353 45.319 45.100 -0.223 0.000 0.620 313 G HN 0.564 nan 8.290 nan 0.000 0.517 314 S N 0.209 115.932 115.700 0.037 0.000 2.632 314 S HA 0.612 5.078 4.470 -0.005 0.000 0.271 314 S C 1.363 176.009 174.600 0.077 0.000 1.260 314 S CA 1.413 59.660 58.200 0.078 0.000 1.010 314 S CB 0.882 64.124 63.200 0.069 0.000 0.965 314 S HN 2.266 nan 8.310 nan 0.000 0.534 315 G N 3.538 112.382 108.800 0.074 0.000 2.779 315 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.284 315 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.284 315 G C 0.831 175.780 174.900 0.081 0.000 1.326 315 G CA 0.732 45.873 45.100 0.067 0.000 0.983 315 G HN 0.776 nan 8.290 nan 0.000 0.555 316 R N 1.701 122.250 120.500 0.081 0.000 2.127 316 R HA 0.043 4.380 4.340 -0.005 0.000 0.238 316 R C 2.087 178.460 176.300 0.122 0.000 1.134 316 R CA 2.654 58.806 56.100 0.087 0.000 0.975 316 R CB -0.673 29.672 30.300 0.075 0.000 0.865 316 R HN 0.660 nan 8.270 nan 0.000 0.447 317 N N -1.065 117.731 118.700 0.161 0.000 2.299 317 N HA 0.105 4.842 4.740 -0.005 0.000 0.187 317 N C 0.282 176.013 175.510 0.369 0.000 1.099 317 N CA 0.321 53.527 53.050 0.260 0.000 0.867 317 N CB 0.726 39.377 38.487 0.274 0.000 0.974 317 N HN 0.414 nan 8.380 nan 0.000 0.477 318 G N 1.379 110.329 108.800 0.250 0.000 2.225 318 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.267 318 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.267 318 G C -0.093 174.841 174.900 0.057 0.000 1.024 318 G CA -0.058 45.132 45.100 0.149 0.000 0.784 318 G HN 0.205 nan 8.290 nan 0.000 0.507 319 F N 0.700 120.620 119.950 -0.049 0.000 2.459 319 F HA 0.425 4.948 4.527 -0.007 0.000 0.346 319 F C -1.187 174.370 175.800 -0.406 0.000 1.128 319 F CA -1.924 55.934 58.000 -0.236 0.000 1.268 319 F CB 0.517 39.533 39.000 0.027 0.000 1.161 319 F HN -0.092 nan 8.300 nan 0.000 0.583 320 P HA 0.066 nan 4.420 nan 0.000 0.268 320 P C 0.195 177.436 177.300 -0.098 0.000 1.204 320 P CA -0.040 62.867 63.100 -0.322 0.000 0.768 320 P CB 0.624 32.075 31.700 -0.414 0.000 0.842 321 K N 2.155 122.520 120.400 -0.058 0.000 2.044 321 K HA -0.277 4.039 4.320 -0.005 0.000 0.210 321 K C 1.926 178.513 176.600 -0.021 0.000 1.049 321 K CA 1.818 58.104 56.287 -0.002 0.000 0.927 321 K CB -0.144 32.362 32.500 0.011 0.000 0.713 321 K HN 0.530 nan 8.250 nan 0.000 0.443 322 Q N 0.593 120.362 119.800 -0.051 0.000 2.084 322 Q HA -0.142 4.195 4.340 -0.005 0.000 0.202 322 Q C 1.799 177.763 176.000 -0.060 0.000 0.978 322 Q CA 2.152 57.911 55.803 -0.072 0.000 0.844 322 Q CB -0.010 28.690 28.738 -0.063 0.000 0.898 322 Q HN 0.227 nan 8.270 nan 0.000 0.426 323 T N 0.642 115.187 114.554 -0.016 0.000 2.708 323 T HA -0.132 4.215 4.350 -0.005 0.000 0.266 323 T C 1.834 176.607 174.700 0.122 0.000 1.037 323 T CA 1.206 63.346 62.100 0.067 0.000 1.146 323 T CB -0.580 68.360 68.868 0.120 0.000 0.865 323 T HN 0.496 nan 8.240 nan 0.000 0.435 324 A N 1.742 124.652 122.820 0.150 0.000 1.892 324 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 324 A C 2.667 180.210 177.584 -0.068 0.000 1.188 324 A CA 2.223 54.298 52.037 0.063 0.000 0.631 324 A CB -1.273 17.739 19.000 0.020 0.000 0.822 324 A HN 0.538 nan 8.150 nan 0.000 0.447 325 A N -1.282 121.428 122.820 -0.183 0.000 1.873 325 A HA -0.190 4.127 4.320 -0.005 0.000 0.215 325 A C 2.120 179.478 177.584 -0.376 0.000 1.186 325 A CA 1.793 53.516 52.037 -0.523 0.000 0.616 325 A CB -0.634 17.823 19.000 -0.906 0.000 0.823 325 A HN 0.628 nan 8.150 nan 0.000 0.442 326 Q N -0.333 119.338 119.800 -0.214 0.000 2.029 326 Q HA -0.198 4.139 4.340 -0.005 0.000 0.209 326 Q C 2.120 178.078 176.000 -0.070 0.000 0.999 326 Q CA 2.078 57.809 55.803 -0.119 0.000 0.857 326 Q CB -0.400 28.307 28.738 -0.051 0.000 0.926 326 Q HN 0.701 nan 8.270 nan 0.000 0.415 327 L N -0.107 121.103 121.223 -0.022 0.000 1.976 327 L HA -0.216 4.120 4.340 -0.005 0.000 0.209 327 L C 2.373 179.229 176.870 -0.023 0.000 1.071 327 L CA 1.099 55.949 54.840 0.017 0.000 0.746 327 L CB -0.563 41.549 42.059 0.090 0.000 0.890 327 L HN 0.300 nan 8.230 nan 0.000 0.432 328 I N -0.432 120.098 120.570 -0.067 0.000 2.118 328 I HA -0.352 3.814 4.170 -0.005 0.000 0.241 328 I C 2.472 178.541 176.117 -0.079 0.000 1.070 328 I CA 1.228 62.473 61.300 -0.092 0.000 1.327 328 I CB -0.351 37.578 38.000 -0.118 0.000 1.034 328 I HN 0.245 nan 8.210 nan 0.000 0.405 329 L N 0.780 121.940 121.223 -0.104 0.000 2.083 329 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 329 L C 2.466 179.350 176.870 0.023 0.000 1.083 329 L CA 1.774 56.599 54.840 -0.026 0.000 0.752 329 L CB -1.368 40.642 42.059 -0.082 0.000 0.899 329 L HN 0.336 nan 8.230 nan 0.000 0.433 330 K N -0.213 120.188 120.400 0.002 0.000 2.057 330 K HA -0.156 4.161 4.320 -0.005 0.000 0.207 330 K C 2.011 178.637 176.600 0.043 0.000 1.049 330 K CA 1.432 57.735 56.287 0.028 0.000 0.931 330 K CB 0.128 32.639 32.500 0.019 0.000 0.714 330 K HN 0.234 nan 8.250 nan 0.000 0.440 331 A N 1.164 124.002 122.820 0.029 0.000 1.930 331 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 331 A C 2.046 179.660 177.584 0.049 0.000 1.175 331 A CA 1.056 53.115 52.037 0.036 0.000 0.627 331 A CB -0.383 18.628 19.000 0.018 0.000 0.815 331 A HN 0.320 nan 8.150 nan 0.000 0.443 332 I N -1.124 119.473 120.570 0.045 0.000 2.202 332 I HA -0.189 3.978 4.170 -0.005 0.000 0.242 332 I C 2.803 179.043 176.117 0.206 0.000 1.091 332 I CA 1.456 62.805 61.300 0.082 0.000 1.368 332 I CB -0.262 37.813 38.000 0.124 0.000 1.058 332 I HN 0.360 nan 8.210 nan 0.000 0.410 333 S N -0.204 115.620 115.700 0.207 0.000 2.383 333 S HA -0.219 4.247 4.470 -0.005 0.000 0.229 333 S C 2.216 176.923 174.600 0.178 0.000 1.030 333 S CA 1.976 60.316 58.200 0.235 0.000 1.002 333 S CB -0.260 63.043 63.200 0.171 0.000 0.829 333 S HN 0.424 nan 8.310 nan 0.000 0.467 334 S N -0.949 114.819 115.700 0.114 0.000 2.428 334 S HA -0.065 4.402 4.470 -0.005 0.000 0.230 334 S C 1.555 176.190 174.600 0.060 0.000 1.014 334 S CA 0.941 59.183 58.200 0.069 0.000 0.957 334 S CB -0.456 62.776 63.200 0.053 0.000 0.784 334 S HN 0.755 nan 8.310 nan 0.000 0.499 335 Y N 0.663 120.903 120.300 -0.100 0.000 2.243 335 Y HA 0.065 4.612 4.550 -0.006 0.000 0.293 335 Y C 1.495 177.266 175.900 -0.216 0.000 1.124 335 Y CA 1.563 59.528 58.100 -0.225 0.000 1.159 335 Y CB -0.390 37.821 38.460 -0.415 0.000 1.008 335 Y HN 0.313 nan 8.280 nan 0.000 0.527 336 F N -1.120 118.910 119.950 0.134 0.000 2.259 336 F HA -0.119 4.404 4.527 -0.006 0.000 0.298 336 F C 2.314 178.099 175.800 -0.025 0.000 1.088 336 F CA 1.059 59.087 58.000 0.048 0.000 1.358 336 F CB -1.000 38.079 39.000 0.130 0.000 1.040 336 F HN -0.152 nan 8.300 nan 0.000 0.505 337 V N -1.269 118.732 119.914 0.145 0.000 2.515 337 V HA -0.221 3.896 4.120 -0.005 0.000 0.250 337 V C 1.956 178.029 176.094 -0.035 0.000 1.058 337 V CA 2.088 64.409 62.300 0.035 0.000 1.064 337 V CB -0.717 31.099 31.823 -0.011 0.000 0.675 337 V HN 0.266 nan 8.190 nan 0.000 0.461 338 S N -1.493 114.152 115.700 -0.092 0.000 2.517 338 S HA 0.055 4.522 4.470 -0.005 0.000 0.214 338 S C 0.920 175.395 174.600 -0.209 0.000 0.991 338 S CA 0.209 58.328 58.200 -0.135 0.000 0.906 338 S CB 0.295 63.421 63.200 -0.123 0.000 0.789 338 S HN 0.576 nan 8.310 nan 0.000 0.513 339 T N 3.320 117.696 114.554 -0.297 0.000 3.053 339 T HA 0.335 4.682 4.350 -0.005 0.000 0.363 339 T C 1.240 175.870 174.700 -0.117 0.000 1.239 339 T CA -0.288 61.625 62.100 -0.311 0.000 1.071 339 T CB 0.649 69.100 68.868 -0.695 0.000 1.089 339 T HN 0.143 nan 8.240 nan 0.000 0.527 340 M N 1.173 120.733 119.600 -0.066 0.000 2.226 340 M HA -0.122 4.355 4.480 -0.005 0.000 0.257 340 M C 1.412 177.726 176.300 0.022 0.000 1.070 340 M CA 1.562 56.854 55.300 -0.013 0.000 1.087 340 M CB -0.580 32.011 32.600 -0.015 0.000 1.278 340 M HN 0.571 nan 8.290 nan 0.000 0.426 341 S N 0.260 115.972 115.700 0.019 0.000 2.596 341 S HA 0.574 5.041 4.470 -0.005 0.000 0.318 341 S C -0.622 174.018 174.600 0.067 0.000 1.097 341 S CA -0.888 57.339 58.200 0.045 0.000 1.080 341 S CB 2.011 65.228 63.200 0.030 0.000 0.991 341 S HN 0.163 nan 8.310 nan 0.000 0.471 342 S N 2.309 118.084 115.700 0.125 0.000 2.532 342 S HA 0.470 4.937 4.470 -0.005 0.000 0.301 342 S C 0.944 175.636 174.600 0.154 0.000 1.083 342 S CA -0.828 57.480 58.200 0.179 0.000 1.025 342 S CB 1.746 65.165 63.200 0.364 0.000 1.056 342 S HN 0.764 nan 8.310 nan 0.000 0.494 343 S N 1.089 116.872 115.700 0.139 0.000 2.419 343 S HA 0.014 4.481 4.470 -0.005 0.000 0.235 343 S C 0.672 175.341 174.600 0.114 0.000 1.019 343 S CA 0.870 59.132 58.200 0.102 0.000 0.982 343 S CB -0.432 62.819 63.200 0.084 0.000 0.789 343 S HN 0.589 nan 8.310 nan 0.000 0.490 344 I N 1.761 122.450 120.570 0.197 0.000 2.379 344 I HA 0.193 4.360 4.170 -0.005 0.000 0.290 344 I C 0.820 176.997 176.117 0.100 0.000 1.063 344 I CA -0.347 61.080 61.300 0.212 0.000 1.351 344 I CB 1.121 39.357 38.000 0.394 0.000 1.410 344 I HN -0.054 nan 8.210 nan 0.000 0.505 345 K N 3.018 123.429 120.400 0.018 0.000 2.287 345 K HA 0.194 4.511 4.320 -0.005 0.000 0.199 345 K C 0.048 176.573 176.600 -0.124 0.000 1.061 345 K CA 0.834 57.082 56.287 -0.065 0.000 0.976 345 K CB 0.571 33.048 32.500 -0.040 0.000 0.898 345 K HN 0.600 nan 8.250 nan 0.000 0.492 346 T N 0.088 114.582 114.554 -0.100 0.000 2.928 346 T HA 0.457 4.804 4.350 -0.005 0.000 0.296 346 T C -1.463 173.128 174.700 -0.182 0.000 1.000 346 T CA -0.836 61.138 62.100 -0.210 0.000 0.989 346 T CB 2.009 70.717 68.868 -0.266 0.000 1.005 346 T HN -0.096 nan 8.240 nan 0.000 0.442 347 V N 3.682 123.450 119.914 -0.244 0.000 2.495 347 V HA 0.758 4.874 4.120 -0.005 0.000 0.298 347 V C -1.855 174.004 176.094 -0.391 0.000 1.031 347 V CA -0.691 61.511 62.300 -0.163 0.000 0.871 347 V CB 0.911 32.764 31.823 0.051 0.000 0.988 347 V HN 0.835 nan 8.190 nan 0.000 0.432 348 Y N 5.320 125.551 120.300 -0.115 0.000 2.420 348 Y HA 0.719 5.265 4.550 -0.006 0.000 0.334 348 Y C -0.405 175.340 175.900 -0.258 0.000 1.094 348 Y CA -0.721 57.309 58.100 -0.117 0.000 1.126 348 Y CB 1.910 40.450 38.460 0.134 0.000 1.217 348 Y HN 0.633 nan 8.280 nan 0.000 0.462 349 F N 1.654 121.759 119.950 0.257 0.000 2.426 349 F HA 0.523 5.048 4.527 -0.004 0.000 0.348 349 F C -0.537 175.268 175.800 0.007 0.000 1.124 349 F CA -1.299 56.758 58.000 0.094 0.000 1.008 349 F CB 1.201 40.151 39.000 -0.084 0.000 1.139 349 F HN 0.039 nan 8.300 nan 0.000 0.452 350 V N 5.849 125.851 119.914 0.147 0.000 2.334 350 V HA 0.484 4.601 4.120 -0.005 0.000 0.281 350 V C -0.548 175.545 176.094 -0.002 0.000 1.016 350 V CA -0.482 61.820 62.300 0.003 0.000 0.832 350 V CB 1.058 32.806 31.823 -0.125 0.000 0.999 350 V HN 0.427 nan 8.190 nan 0.000 0.439 351 L N 3.450 124.661 121.223 -0.020 0.000 2.333 351 L HA 0.589 4.926 4.340 -0.005 0.000 0.263 351 L C 0.004 176.884 176.870 0.017 0.000 1.014 351 L CA -0.127 54.699 54.840 -0.023 0.000 0.820 351 L CB 1.850 43.846 42.059 -0.104 0.000 1.352 351 L HN 0.552 nan 8.230 nan 0.000 0.421 352 F N -0.307 119.584 119.950 -0.099 0.000 2.699 352 F HA 0.278 4.806 4.527 0.002 0.000 0.295 352 F C 0.648 176.481 175.800 0.054 0.000 1.052 352 F CA -0.330 57.609 58.000 -0.102 0.000 1.239 352 F CB 0.509 39.425 39.000 -0.139 0.000 1.018 352 F HN 0.593 nan 8.300 nan 0.000 0.627 353 D N 0.624 121.056 120.400 0.054 0.000 2.363 353 D HA 0.068 4.705 4.640 -0.005 0.000 0.263 353 D C 1.175 177.441 176.300 -0.057 0.000 1.258 353 D CA 0.597 54.597 54.000 -0.001 0.000 0.907 353 D CB 1.369 42.211 40.800 0.071 0.000 1.107 353 D HN 0.111 nan 8.370 nan 0.000 0.495 354 S N 3.165 118.792 115.700 -0.122 0.000 2.380 354 S HA -0.274 4.193 4.470 -0.005 0.000 0.229 354 S C 1.598 176.177 174.600 -0.035 0.000 1.043 354 S CA 1.492 59.636 58.200 -0.094 0.000 1.038 354 S CB -0.187 62.944 63.200 -0.115 0.000 0.872 354 S HN 0.770 nan 8.310 nan 0.000 0.456 355 E N 0.458 120.649 120.200 -0.016 0.000 2.047 355 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 355 E C 2.046 178.666 176.600 0.033 0.000 0.987 355 E CA 1.240 57.642 56.400 0.003 0.000 0.799 355 E CB -0.129 29.572 29.700 0.002 0.000 0.752 355 E HN 0.381 nan 8.360 nan 0.000 0.449 356 S N 0.672 116.404 115.700 0.053 0.000 2.383 356 S HA -0.149 4.318 4.470 -0.005 0.000 0.229 356 S C 1.932 176.630 174.600 0.163 0.000 1.030 356 S CA 1.129 59.403 58.200 0.124 0.000 1.002 356 S CB -0.251 63.008 63.200 0.098 0.000 0.829 356 S HN 0.306 nan 8.310 nan 0.000 0.467 357 I N 1.404 122.017 120.570 0.072 0.000 2.163 357 I HA -0.184 3.983 4.170 -0.005 0.000 0.243 357 I C 2.748 178.920 176.117 0.092 0.000 1.085 357 I CA 1.217 62.559 61.300 0.071 0.000 1.347 357 I CB -1.162 36.856 38.000 0.031 0.000 1.044 357 I HN 0.371 nan 8.210 nan 0.000 0.408 358 G N 1.619 110.450 108.800 0.051 0.000 2.553 358 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.218 358 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.218 358 G C 1.653 176.577 174.900 0.040 0.000 1.195 358 G CA 1.186 46.305 45.100 0.033 0.000 0.779 358 G HN 0.353 nan 8.290 nan 0.000 0.577 359 I N -0.739 119.855 120.570 0.040 0.000 2.194 359 I HA -0.231 3.936 4.170 -0.005 0.000 0.246 359 I C 2.535 178.622 176.117 -0.049 0.000 1.093 359 I CA 1.182 62.473 61.300 -0.014 0.000 1.355 359 I CB -0.301 37.679 38.000 -0.033 0.000 1.046 359 I HN 0.139 nan 8.210 nan 0.000 0.413 360 Y N 0.319 120.575 120.300 -0.073 0.000 2.200 360 Y HA -0.193 4.351 4.550 -0.010 0.000 0.290 360 Y C 2.506 178.378 175.900 -0.046 0.000 1.137 360 Y CA 1.469 59.507 58.100 -0.103 0.000 1.163 360 Y CB -0.617 37.755 38.460 -0.146 0.000 0.988 360 Y HN -0.066 nan 8.280 nan 0.000 0.518 361 V N -0.346 119.642 119.914 0.122 0.000 2.343 361 V HA -0.335 3.782 4.120 -0.005 0.000 0.247 361 V C 2.081 178.195 176.094 0.035 0.000 1.051 361 V CA 2.025 64.372 62.300 0.079 0.000 1.036 361 V CB -0.864 30.996 31.823 0.060 0.000 0.654 361 V HN 0.383 nan 8.190 nan 0.000 0.451 362 Q N -0.451 119.354 119.800 0.008 0.000 2.050 362 Q HA -0.193 4.144 4.340 -0.005 0.000 0.202 362 Q C 2.486 178.470 176.000 -0.027 0.000 0.980 362 Q CA 1.618 57.414 55.803 -0.012 0.000 0.840 362 Q CB -0.127 28.597 28.738 -0.024 0.000 0.898 362 Q HN 0.615 nan 8.270 nan 0.000 0.424 363 E N 0.153 120.313 120.200 -0.065 0.000 2.107 363 E HA -0.117 4.229 4.350 -0.005 0.000 0.191 363 E C 1.935 178.511 176.600 -0.041 0.000 0.982 363 E CA 0.948 57.294 56.400 -0.091 0.000 0.809 363 E CB -0.107 29.468 29.700 -0.210 0.000 0.756 363 E HN 0.461 nan 8.360 nan 0.000 0.459 364 M N 0.386 119.982 119.600 -0.006 0.000 2.213 364 M HA -0.088 4.389 4.480 -0.005 0.000 0.263 364 M C 2.310 178.632 176.300 0.037 0.000 1.062 364 M CA 1.333 56.663 55.300 0.050 0.000 1.105 364 M CB -0.287 32.378 32.600 0.108 0.000 1.385 364 M HN 0.013 nan 8.290 nan 0.000 0.417 365 A N 0.486 123.320 122.820 0.023 0.000 2.070 365 A HA -0.121 4.196 4.320 -0.005 0.000 0.220 365 A C 1.460 179.051 177.584 0.012 0.000 1.159 365 A CA 1.198 53.244 52.037 0.016 0.000 0.656 365 A CB -0.527 18.479 19.000 0.010 0.000 0.800 365 A HN 0.383 nan 8.150 nan 0.000 0.453 366 K N -0.432 119.974 120.400 0.011 0.000 3.358 366 K HA 0.507 4.823 4.320 -0.005 0.000 0.297 366 K C -0.778 175.846 176.600 0.041 0.000 1.064 366 K CA 0.170 56.469 56.287 0.020 0.000 1.144 366 K CB -0.585 31.922 32.500 0.012 0.000 1.289 366 K HN 0.458 nan 8.250 nan 0.000 0.372 367 L N 0.000 121.243 121.223 0.033 0.000 2.949 367 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 367 L CA 0.000 54.855 54.840 0.025 0.000 0.813 367 L CB 0.000 42.118 42.059 0.098 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502