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 3daw_1_B DATA FIRST_RESID 176 DATA SEQUENCE QGVAFPISRD AFQALEKLSK KQLNYVQLEI DIKNETIILA NTENTELRDL DATA SEQUENCE PKRIPKDSAR YHFFLYKHSH EGDYLESVVF IYSMPGYTCS IRERMLYSSC DATA SEQUENCE KSPLLEIVER QLQMDVIRKI EIDNGDELTA DFLYDEVHPK 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 176 Q HA 0.000 nan 4.340 nan 0.000 0.214 176 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 176 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 176 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 177 G N -0.230 108.550 108.800 -0.034 0.000 3.198 177 G HA2 0.635 4.596 3.960 0.003 0.000 0.166 177 G HA3 0.635 4.596 3.960 0.003 0.000 0.166 177 G C -1.296 173.585 174.900 -0.031 0.000 1.134 177 G CA -0.314 44.765 45.100 -0.034 0.000 0.941 177 G HN 0.362 nan 8.290 nan 0.000 0.639 178 V N 1.642 121.521 119.914 -0.058 0.000 2.370 178 V HA 0.641 4.762 4.120 0.003 0.000 0.279 178 V C 0.334 176.397 176.094 -0.053 0.000 1.029 178 V CA -0.501 61.779 62.300 -0.033 0.000 0.870 178 V CB 0.859 32.663 31.823 -0.031 0.000 0.984 178 V HN 0.961 nan 8.190 nan 0.000 0.451 179 A N 5.995 128.851 122.820 0.060 0.000 2.391 179 A HA 0.690 5.011 4.320 0.003 0.000 0.316 179 A C -0.533 177.220 177.584 0.283 0.000 1.381 179 A CA -0.244 51.847 52.037 0.090 0.000 0.998 179 A CB -0.352 18.680 19.000 0.054 0.000 1.147 179 A HN 0.531 nan 8.150 nan 0.000 0.545 180 F N 2.892 122.833 119.950 -0.015 0.000 2.410 180 F HA 0.387 4.916 4.527 0.003 0.000 0.348 180 F C -1.972 173.823 175.800 -0.008 0.000 1.106 180 F CA -2.760 55.231 58.000 -0.014 0.000 1.163 180 F CB 0.749 39.738 39.000 -0.019 0.000 1.129 180 F HN 0.361 nan 8.300 nan 0.000 0.516 181 P HA 0.080 nan 4.420 nan 0.000 0.263 181 P C -0.254 177.092 177.300 0.077 0.000 1.195 181 P CA 0.249 63.384 63.100 0.057 0.000 0.762 181 P CB 0.295 31.995 31.700 0.000 0.000 0.799 182 I N 2.178 122.790 120.570 0.070 0.000 2.396 182 I HA 0.055 4.227 4.170 0.003 0.000 0.289 182 I C 1.213 177.375 176.117 0.075 0.000 1.056 182 I CA -0.233 61.128 61.300 0.101 0.000 1.365 182 I CB 0.549 38.634 38.000 0.142 0.000 1.407 182 I HN 0.367 nan 8.210 nan 0.000 0.509 183 S N 6.961 122.711 115.700 0.084 0.000 2.569 183 S HA 0.029 4.501 4.470 0.003 0.000 0.274 183 S C 1.488 176.142 174.600 0.090 0.000 1.353 183 S CA -0.281 57.958 58.200 0.065 0.000 1.023 183 S CB 0.898 64.136 63.200 0.064 0.000 0.876 183 S HN 0.818 nan 8.310 nan 0.000 0.540 184 R N 1.525 122.062 120.500 0.060 0.000 2.097 184 R HA -0.197 4.145 4.340 0.003 0.000 0.236 184 R C 1.162 177.537 176.300 0.125 0.000 1.135 184 R CA 2.480 58.628 56.100 0.080 0.000 0.934 184 R CB -1.180 29.145 30.300 0.041 0.000 0.846 184 R HN 0.806 nan 8.270 nan 0.000 0.431 185 D N 0.470 120.922 120.400 0.087 0.000 2.106 185 D HA -0.166 4.476 4.640 0.003 0.000 0.191 185 D C 1.881 178.230 176.300 0.083 0.000 0.997 185 D CA 1.994 56.040 54.000 0.076 0.000 0.834 185 D CB -0.502 40.334 40.800 0.059 0.000 0.956 185 D HN 0.466 nan 8.370 nan 0.000 0.448 186 A N 0.062 122.940 122.820 0.096 0.000 1.917 186 A HA -0.217 4.104 4.320 0.003 0.000 0.219 186 A C 2.205 179.838 177.584 0.081 0.000 1.182 186 A CA 1.405 53.496 52.037 0.090 0.000 0.633 186 A CB -1.131 17.940 19.000 0.117 0.000 0.819 186 A HN 0.321 nan 8.150 nan 0.000 0.448 187 F N 0.377 120.317 119.950 -0.015 0.000 2.234 187 F HA -0.159 4.369 4.527 0.002 0.000 0.299 187 F C 2.540 178.315 175.800 -0.042 0.000 1.087 187 F CA 1.944 59.922 58.000 -0.037 0.000 1.340 187 F CB -0.121 38.863 39.000 -0.028 0.000 1.031 187 F HN 0.310 nan 8.300 nan 0.000 0.500 188 Q N -0.036 119.788 119.800 0.041 0.000 2.079 188 Q HA -0.140 4.201 4.340 0.003 0.000 0.200 188 Q C 2.524 178.461 176.000 -0.104 0.000 0.974 188 Q CA 1.226 57.008 55.803 -0.036 0.000 0.840 188 Q CB -0.458 28.305 28.738 0.042 0.000 0.898 188 Q HN 0.515 nan 8.270 nan 0.000 0.430 189 A N 1.023 123.801 122.820 -0.071 0.000 1.865 189 A HA -0.211 4.111 4.320 0.003 0.000 0.217 189 A C 2.002 179.494 177.584 -0.153 0.000 1.191 189 A CA 1.334 53.328 52.037 -0.073 0.000 0.623 189 A CB -0.671 18.310 19.000 -0.031 0.000 0.826 189 A HN 0.242 nan 8.150 nan 0.000 0.444 190 L N -0.059 121.016 121.223 -0.246 0.000 2.042 190 L HA -0.190 4.151 4.340 0.003 0.000 0.210 190 L C 2.443 179.079 176.870 -0.389 0.000 1.076 190 L CA 2.387 56.999 54.840 -0.380 0.000 0.749 190 L CB -1.180 40.574 42.059 -0.509 0.000 0.893 190 L HN 0.724 nan 8.230 nan 0.000 0.432 191 E N -0.161 119.765 120.200 -0.456 0.000 2.023 191 E HA -0.252 4.100 4.350 0.003 0.000 0.196 191 E C 2.156 178.633 176.600 -0.204 0.000 1.003 191 E CA 1.534 57.708 56.400 -0.376 0.000 0.809 191 E CB -0.042 29.430 29.700 -0.379 0.000 0.755 191 E HN 0.375 nan 8.360 nan 0.000 0.449 192 K N 0.061 120.372 120.400 -0.149 0.000 2.113 192 K HA -0.191 4.130 4.320 0.003 0.000 0.208 192 K C 2.315 178.872 176.600 -0.072 0.000 1.047 192 K CA 1.262 57.499 56.287 -0.083 0.000 0.928 192 K CB -0.289 32.182 32.500 -0.048 0.000 0.716 192 K HN 0.184 nan 8.250 nan 0.000 0.446 193 L N 1.395 122.563 121.223 -0.092 0.000 2.042 193 L HA -0.236 4.106 4.340 0.003 0.000 0.210 193 L C 2.485 179.310 176.870 -0.075 0.000 1.076 193 L CA 2.032 56.832 54.840 -0.066 0.000 0.749 193 L CB -0.651 41.363 42.059 -0.075 0.000 0.893 193 L HN 0.221 nan 8.230 nan 0.000 0.432 194 S N -0.999 114.629 115.700 -0.120 0.000 2.400 194 S HA -0.259 4.213 4.470 0.003 0.000 0.232 194 S C 1.843 176.404 174.600 -0.064 0.000 1.025 194 S CA 1.553 59.693 58.200 -0.101 0.000 0.993 194 S CB -0.532 62.585 63.200 -0.138 0.000 0.808 194 S HN 0.554 nan 8.310 nan 0.000 0.478 195 K N 0.758 121.122 120.400 -0.059 0.000 2.417 195 K HA 0.282 4.604 4.320 0.003 0.000 0.196 195 K C 0.047 176.634 176.600 -0.020 0.000 1.023 195 K CA -0.059 56.206 56.287 -0.036 0.000 1.122 195 K CB 0.051 32.531 32.500 -0.034 0.000 0.850 195 K HN 0.334 nan 8.250 nan 0.000 0.521 196 K N 0.009 120.398 120.400 -0.019 0.000 3.088 196 K HA -0.304 4.018 4.320 0.003 0.000 0.273 196 K C 0.455 177.058 176.600 0.006 0.000 1.111 196 K CA 0.759 57.044 56.287 -0.003 0.000 0.803 196 K CB -1.381 31.121 32.500 0.002 0.000 1.226 196 K HN 0.331 nan 8.250 nan 0.000 0.485 197 Q N -0.132 119.668 119.800 0.001 0.000 2.331 197 Q HA 0.128 4.469 4.340 0.003 0.000 0.203 197 Q C 0.487 176.502 176.000 0.024 0.000 0.944 197 Q CA 0.637 56.446 55.803 0.010 0.000 0.892 197 Q CB 0.292 29.030 28.738 0.001 0.000 0.983 197 Q HN 0.374 nan 8.270 nan 0.000 0.482 198 L N 0.375 121.614 121.223 0.026 0.000 2.323 198 L HA 0.294 4.635 4.340 0.003 0.000 0.265 198 L C 0.154 177.067 176.870 0.071 0.000 1.012 198 L CA -0.696 54.178 54.840 0.057 0.000 0.820 198 L CB 1.606 43.697 42.059 0.053 0.000 1.334 198 L HN 0.092 nan 8.230 nan 0.000 0.427 199 N N -0.632 118.142 118.700 0.124 0.000 2.227 199 N HA 0.029 4.771 4.740 0.003 0.000 0.196 199 N C -0.590 175.085 175.510 0.276 0.000 1.142 199 N CA 0.068 53.196 53.050 0.130 0.000 0.887 199 N CB 0.464 39.020 38.487 0.116 0.000 1.022 199 N HN 0.482 nan 8.380 nan 0.000 0.500 200 Y N 0.178 120.585 120.300 0.178 0.000 2.401 200 Y HA 0.608 5.160 4.550 0.002 0.000 0.330 200 Y C -1.987 174.045 175.900 0.220 0.000 1.071 200 Y CA -1.181 57.082 58.100 0.271 0.000 1.049 200 Y CB 1.787 40.430 38.460 0.306 0.000 1.239 200 Y HN -0.176 nan 8.280 nan 0.000 0.437 201 V N 6.791 126.487 119.914 -0.364 0.000 2.524 201 V HA 0.349 4.471 4.120 0.003 0.000 0.297 201 V C -0.876 174.998 176.094 -0.368 0.000 1.035 201 V CA -0.698 61.439 62.300 -0.272 0.000 0.867 201 V CB 1.598 33.397 31.823 -0.040 0.000 1.004 201 V HN 0.769 nan 8.190 nan 0.000 0.426 202 Q N 4.935 124.521 119.800 -0.357 0.000 2.293 202 Q HA 0.682 5.024 4.340 0.003 0.000 0.261 202 Q C -1.815 174.195 176.000 0.017 0.000 0.960 202 Q CA -0.678 55.036 55.803 -0.147 0.000 0.882 202 Q CB 1.702 30.467 28.738 0.044 0.000 1.275 202 Q HN 0.522 nan 8.270 nan 0.000 0.445 203 L N 2.656 123.923 121.223 0.074 0.000 2.319 203 L HA 0.594 4.936 4.340 0.003 0.000 0.267 203 L C -0.264 176.690 176.870 0.139 0.000 1.011 203 L CA -0.525 54.414 54.840 0.164 0.000 0.818 203 L CB 1.498 43.748 42.059 0.318 0.000 1.316 203 L HN 0.928 nan 8.230 nan 0.000 0.432 204 E N 0.283 120.571 120.200 0.147 0.000 2.383 204 E HA 0.593 4.945 4.350 0.003 0.000 0.275 204 E C -1.342 175.311 176.600 0.088 0.000 0.918 204 E CA -0.772 55.715 56.400 0.145 0.000 0.764 204 E CB 2.199 31.976 29.700 0.128 0.000 1.252 204 E HN 0.399 nan 8.360 nan 0.000 0.449 205 I N 1.946 122.489 120.570 -0.046 0.000 2.371 205 I HA 0.097 4.269 4.170 0.003 0.000 0.290 205 I C -0.120 176.006 176.117 0.014 0.000 1.028 205 I CA -0.503 60.733 61.300 -0.106 0.000 1.345 205 I CB 0.919 38.623 38.000 -0.493 0.000 1.407 205 I HN 0.559 nan 8.210 nan 0.000 0.501 206 D N 7.053 127.486 120.400 0.054 0.000 2.374 206 D HA 0.125 4.767 4.640 0.003 0.000 0.240 206 D C 0.920 177.239 176.300 0.032 0.000 1.229 206 D CA -0.075 53.947 54.000 0.037 0.000 0.895 206 D CB 0.804 41.613 40.800 0.015 0.000 1.046 206 D HN 0.337 nan 8.370 nan 0.000 0.498 207 I N 3.977 124.575 120.570 0.047 0.000 2.091 207 I HA -0.322 3.850 4.170 0.003 0.000 0.239 207 I C 2.427 178.542 176.117 -0.003 0.000 1.061 207 I CA 1.228 62.563 61.300 0.058 0.000 1.317 207 I CB -0.098 37.940 38.000 0.063 0.000 1.031 207 I HN 0.298 nan 8.210 nan 0.000 0.401 208 K N 0.380 120.773 120.400 -0.011 0.000 2.063 208 K HA -0.126 4.196 4.320 0.003 0.000 0.208 208 K C 1.734 178.286 176.600 -0.081 0.000 1.048 208 K CA 1.438 57.705 56.287 -0.034 0.000 0.928 208 K CB -0.841 31.648 32.500 -0.019 0.000 0.713 208 K HN 0.436 nan 8.250 nan 0.000 0.442 209 N N 1.117 119.761 118.700 -0.092 0.000 2.463 209 N HA -0.061 4.681 4.740 0.003 0.000 0.181 209 N C -0.677 174.676 175.510 -0.262 0.000 1.078 209 N CA 0.149 53.120 53.050 -0.131 0.000 0.902 209 N CB 0.286 38.723 38.487 -0.084 0.000 0.970 209 N HN 0.257 nan 8.380 nan 0.000 0.451 210 E N 0.422 120.380 120.200 -0.403 0.000 2.302 210 E HA -0.157 4.194 4.350 0.003 0.000 0.186 210 E C -0.882 175.238 176.600 -0.800 0.000 1.444 210 E CA 0.349 56.091 56.400 -1.097 0.000 0.671 210 E CB -1.326 27.687 29.700 -1.145 0.000 1.122 210 E HN 0.058 nan 8.360 nan 0.000 0.366 211 T N 0.701 115.093 114.554 -0.269 0.000 2.982 211 T HA 0.569 4.921 4.350 0.003 0.000 0.321 211 T C -0.777 174.018 174.700 0.158 0.000 1.229 211 T CA -0.595 61.495 62.100 -0.016 0.000 1.044 211 T CB 1.094 69.931 68.868 -0.051 0.000 1.184 211 T HN 0.224 nan 8.240 nan 0.000 0.477 212 I N 5.600 126.276 120.570 0.177 0.000 2.312 212 I HA 0.527 4.699 4.170 0.003 0.000 0.290 212 I C 0.061 176.257 176.117 0.132 0.000 1.008 212 I CA -0.714 60.691 61.300 0.175 0.000 1.226 212 I CB 0.895 39.020 38.000 0.209 0.000 1.371 212 I HN 0.517 nan 8.210 nan 0.000 0.468 213 I N 4.041 124.682 120.570 0.118 0.000 2.846 213 I HA 0.524 4.696 4.170 0.003 0.000 0.307 213 I C -0.894 175.284 176.117 0.102 0.000 1.053 213 I CA -1.261 60.096 61.300 0.095 0.000 1.050 213 I CB 1.940 39.982 38.000 0.071 0.000 1.239 213 I HN 0.291 nan 8.210 nan 0.000 0.439 214 L N 4.272 125.547 121.223 0.087 0.000 2.369 214 L HA 0.527 4.869 4.340 0.003 0.000 0.279 214 L C 0.746 177.662 176.870 0.078 0.000 1.108 214 L CA 0.651 55.540 54.840 0.082 0.000 0.852 214 L CB 0.758 42.858 42.059 0.070 0.000 1.169 214 L HN 0.902 nan 8.230 nan 0.000 0.452 215 A N 4.978 127.848 122.820 0.082 0.000 1.859 215 A HA 0.163 4.485 4.320 0.003 0.000 0.212 215 A C 0.832 178.475 177.584 0.098 0.000 1.238 215 A CA 0.516 52.604 52.037 0.085 0.000 0.613 215 A CB -0.183 18.868 19.000 0.085 0.000 0.904 215 A HN 0.779 nan 8.150 nan 0.000 0.457 216 N N -1.248 117.521 118.700 0.116 0.000 2.264 216 N HA 0.292 5.034 4.740 0.003 0.000 0.288 216 N C -0.728 174.876 175.510 0.157 0.000 1.094 216 N CA 0.522 53.671 53.050 0.164 0.000 0.817 216 N CB 1.636 40.282 38.487 0.264 0.000 1.604 216 N HN 0.156 nan 8.380 nan 0.000 0.473 217 T N -1.515 113.144 114.554 0.174 0.000 3.231 217 T HA 0.131 4.483 4.350 0.003 0.000 0.292 217 T C 0.201 175.048 174.700 0.245 0.000 1.001 217 T CA -0.390 61.821 62.100 0.185 0.000 0.920 217 T CB -0.110 68.820 68.868 0.104 0.000 1.140 217 T HN 0.541 nan 8.240 nan 0.000 0.525 218 E N 2.810 123.171 120.200 0.267 0.000 2.498 218 E HA -0.024 4.328 4.350 0.003 0.000 0.252 218 E C 0.234 176.958 176.600 0.207 0.000 1.025 218 E CA -0.278 56.238 56.400 0.193 0.000 0.938 218 E CB 0.131 29.916 29.700 0.141 0.000 0.947 218 E HN 0.560 nan 8.360 nan 0.000 0.478 219 N N 3.444 122.238 118.700 0.156 0.000 2.365 219 N HA -0.072 4.670 4.740 0.003 0.000 0.265 219 N C -1.515 174.062 175.510 0.112 0.000 1.288 219 N CA 0.664 53.803 53.050 0.148 0.000 0.869 219 N CB 0.685 39.238 38.487 0.109 0.000 1.071 219 N HN 0.235 nan 8.380 nan 0.000 0.480 220 T N 2.894 117.534 114.554 0.144 0.000 2.928 220 T HA 0.273 4.624 4.350 0.003 0.000 0.296 220 T C -0.719 174.110 174.700 0.215 0.000 1.000 220 T CA -0.728 61.421 62.100 0.082 0.000 0.989 220 T CB 1.057 69.863 68.868 -0.104 0.000 1.005 220 T HN 0.525 nan 8.240 nan 0.000 0.442 221 E N 1.266 121.560 120.200 0.157 0.000 2.250 221 E HA 0.348 4.700 4.350 0.003 0.000 0.265 221 E C 0.979 177.714 176.600 0.226 0.000 1.033 221 E CA -0.804 55.729 56.400 0.221 0.000 0.888 221 E CB 1.456 31.241 29.700 0.142 0.000 1.151 221 E HN 0.372 nan 8.360 nan 0.000 0.412 222 L N 2.664 124.091 121.223 0.339 0.000 2.034 222 L HA -0.290 4.052 4.340 0.003 0.000 0.217 222 L C 2.386 179.273 176.870 0.029 0.000 1.077 222 L CA 2.160 57.141 54.840 0.235 0.000 0.769 222 L CB -0.356 41.877 42.059 0.291 0.000 0.890 222 L HN 0.561 nan 8.230 nan 0.000 0.435 223 R N -1.443 119.089 120.500 0.053 0.000 2.237 223 R HA -0.077 4.264 4.340 0.003 0.000 0.219 223 R C 0.532 176.807 176.300 -0.041 0.000 1.080 223 R CA 1.515 57.619 56.100 0.008 0.000 0.995 223 R CB -0.567 29.751 30.300 0.030 0.000 0.875 223 R HN 0.415 nan 8.270 nan 0.000 0.462 224 D N 0.494 120.857 120.400 -0.062 0.000 2.440 224 D HA 0.008 4.650 4.640 0.003 0.000 0.216 224 D C 1.319 177.496 176.300 -0.205 0.000 1.150 224 D CA -0.138 53.798 54.000 -0.106 0.000 0.832 224 D CB 0.578 41.332 40.800 -0.077 0.000 0.992 224 D HN 0.134 nan 8.370 nan 0.000 0.502 225 L N 1.899 122.956 121.223 -0.276 0.000 2.056 225 L HA 0.023 4.365 4.340 0.003 0.000 0.207 225 L C -0.957 175.686 176.870 -0.378 0.000 1.078 225 L CA 1.987 56.552 54.840 -0.458 0.000 0.749 225 L CB -1.157 40.496 42.059 -0.677 0.000 0.901 225 L HN -0.129 nan 8.230 nan 0.000 0.433 226 P HA -0.198 nan 4.420 nan 0.000 0.216 226 P C 1.189 178.373 177.300 -0.193 0.000 1.150 226 P CA 1.740 64.703 63.100 -0.229 0.000 0.843 226 P CB -0.050 31.546 31.700 -0.174 0.000 0.787 227 K N -0.961 119.336 120.400 -0.172 0.000 2.442 227 K HA -0.023 4.298 4.320 0.003 0.000 0.198 227 K C 1.843 178.364 176.600 -0.131 0.000 1.042 227 K CA 0.639 56.848 56.287 -0.130 0.000 0.958 227 K CB -0.041 32.395 32.500 -0.106 0.000 0.766 227 K HN 0.011 nan 8.250 nan 0.000 0.474 228 R N 0.351 120.733 120.500 -0.197 0.000 2.280 228 R HA 0.113 4.455 4.340 0.003 0.000 0.195 228 R C 0.227 176.505 176.300 -0.037 0.000 0.935 228 R CA 0.371 56.374 56.100 -0.161 0.000 1.033 228 R CB 0.313 30.368 30.300 -0.410 0.000 0.964 228 R HN 0.081 nan 8.270 nan 0.000 0.489 229 I N 3.604 124.109 120.570 -0.108 0.000 2.291 229 I HA 0.266 4.437 4.170 0.003 0.000 0.290 229 I C -2.215 173.889 176.117 -0.021 0.000 1.050 229 I CA -3.217 58.046 61.300 -0.062 0.000 1.245 229 I CB 0.611 38.496 38.000 -0.191 0.000 1.405 229 I HN -0.320 nan 8.210 nan 0.000 0.478 230 P HA 0.088 nan 4.420 nan 0.000 0.269 230 P C 0.414 177.690 177.300 -0.040 0.000 1.209 230 P CA -0.165 62.931 63.100 -0.005 0.000 0.776 230 P CB 0.978 32.680 31.700 0.003 0.000 0.876 231 K N 1.977 122.350 120.400 -0.045 0.000 2.358 231 K HA 0.038 4.360 4.320 0.003 0.000 0.200 231 K C 0.174 176.742 176.600 -0.052 0.000 1.030 231 K CA 0.517 56.769 56.287 -0.058 0.000 1.097 231 K CB -0.017 32.451 32.500 -0.053 0.000 0.862 231 K HN 0.388 nan 8.250 nan 0.000 0.534 232 D N -1.767 118.607 120.400 -0.043 0.000 2.538 232 D HA 0.114 4.756 4.640 0.003 0.000 0.241 232 D C -0.284 175.994 176.300 -0.036 0.000 1.297 232 D CA -0.161 53.819 54.000 -0.033 0.000 0.804 232 D CB -0.095 40.695 40.800 -0.018 0.000 1.122 232 D HN 0.031 nan 8.370 nan 0.000 0.519 233 S N -0.886 114.779 115.700 -0.059 0.000 2.587 233 S HA 0.714 5.186 4.470 0.003 0.000 0.269 233 S C -1.288 173.209 174.600 -0.171 0.000 1.154 233 S CA -0.590 57.561 58.200 -0.082 0.000 0.824 233 S CB 1.330 64.507 63.200 -0.038 0.000 1.118 233 S HN 0.419 nan 8.310 nan 0.000 0.462 234 A N 2.026 124.657 122.820 -0.315 0.000 2.327 234 A HA 0.855 5.177 4.320 0.003 0.000 0.283 234 A C 0.040 177.118 177.584 -0.843 0.000 1.127 234 A CA -0.592 51.091 52.037 -0.589 0.000 0.810 234 A CB 0.363 18.887 19.000 -0.793 0.000 1.066 234 A HN 0.726 nan 8.150 nan 0.000 0.492 235 R N 0.306 120.454 120.500 -0.586 0.000 2.808 235 R HA 0.422 4.763 4.340 0.003 0.000 0.272 235 R C -1.793 174.238 176.300 -0.449 0.000 0.995 235 R CA -0.541 55.250 56.100 -0.515 0.000 0.917 235 R CB 1.332 31.400 30.300 -0.386 0.000 1.217 235 R HN 0.702 nan 8.270 nan 0.000 0.471 236 Y N 1.300 121.419 120.300 -0.301 0.000 2.334 236 Y HA 0.430 4.981 4.550 0.002 0.000 0.328 236 Y C 0.627 176.131 175.900 -0.660 0.000 1.130 236 Y CA -0.213 57.669 58.100 -0.364 0.000 1.163 236 Y CB 1.071 39.532 38.460 0.002 0.000 1.207 236 Y HN 0.272 nan 8.280 nan 0.000 0.471 237 H N 2.764 121.665 119.070 -0.281 0.000 2.806 237 H HA 0.408 4.966 4.556 0.002 0.000 0.367 237 H C -1.700 173.393 175.328 -0.392 0.000 1.136 237 H CA -0.871 55.046 56.048 -0.219 0.000 1.178 237 H CB 1.992 31.718 29.762 -0.060 0.000 1.718 237 H HN 0.483 nan 8.280 nan 0.000 0.540 238 F N 2.338 122.356 119.950 0.113 0.000 2.477 238 F HA 0.325 4.853 4.527 0.003 0.000 0.335 238 F C -0.586 175.354 175.800 0.234 0.000 1.130 238 F CA -0.791 57.316 58.000 0.177 0.000 0.948 238 F CB 1.638 40.708 39.000 0.117 0.000 1.154 238 F HN 0.360 nan 8.300 nan 0.000 0.439 239 F N 5.376 125.500 119.950 0.289 0.000 2.536 239 F HA 0.570 5.098 4.527 0.002 0.000 0.322 239 F C -1.559 174.394 175.800 0.254 0.000 1.144 239 F CA -1.325 56.852 58.000 0.296 0.000 0.924 239 F CB 1.049 40.212 39.000 0.272 0.000 1.181 239 F HN 0.294 nan 8.300 nan 0.000 0.438 240 L N 7.971 128.906 121.223 -0.480 0.000 2.407 240 L HA 0.186 4.527 4.340 0.003 0.000 0.282 240 L C -1.313 175.111 176.870 -0.745 0.000 1.110 240 L CA -0.167 54.427 54.840 -0.411 0.000 0.863 240 L CB -0.317 41.633 42.059 -0.181 0.000 1.207 240 L HN 0.608 nan 8.230 nan 0.000 0.454 241 Y N 4.976 124.943 120.300 -0.556 0.000 2.676 241 Y HA 0.417 4.968 4.550 0.003 0.000 0.338 241 Y C -0.252 175.604 175.900 -0.073 0.000 1.057 241 Y CA -1.310 56.562 58.100 -0.380 0.000 1.314 241 Y CB 0.040 38.431 38.460 -0.114 0.000 1.164 241 Y HN 0.520 nan 8.280 nan 0.000 0.509 242 K N 6.745 127.043 120.400 -0.171 0.000 2.312 242 K HA 0.243 4.564 4.320 0.003 0.000 0.287 242 K C -0.562 175.808 176.600 -0.384 0.000 1.062 242 K CA 0.112 56.232 56.287 -0.278 0.000 0.934 242 K CB 0.153 32.653 32.500 -0.001 0.000 1.027 242 K HN 0.774 nan 8.250 nan 0.000 0.478 243 H N -1.011 117.462 119.070 -0.995 0.000 2.987 243 H HA 0.303 4.861 4.556 0.003 0.000 0.316 243 H C -1.458 173.522 175.328 -0.581 0.000 1.380 243 H CA -1.148 54.508 56.048 -0.654 0.000 1.160 243 H CB 0.579 29.975 29.762 -0.611 0.000 1.865 243 H HN 0.454 nan 8.280 nan 0.000 0.521 244 S N 0.815 116.382 115.700 -0.223 0.000 2.508 244 S HA 0.368 4.839 4.470 0.003 0.000 0.284 244 S C -0.587 173.993 174.600 -0.033 0.000 1.192 244 S CA -0.545 57.587 58.200 -0.114 0.000 1.070 244 S CB 1.133 64.392 63.200 0.100 0.000 1.004 244 S HN 0.847 nan 8.310 nan 0.000 0.493 245 H N 2.216 121.148 119.070 -0.230 0.000 2.800 245 H HA 0.264 4.821 4.556 0.003 0.000 0.322 245 H C -0.201 175.078 175.328 -0.082 0.000 0.979 245 H CA -0.312 55.628 56.048 -0.180 0.000 1.277 245 H CB 0.592 30.093 29.762 -0.434 0.000 1.484 245 H HN 0.962 nan 8.280 nan 0.000 0.512 246 E N 3.486 123.477 120.200 -0.349 0.000 1.822 246 E HA -0.294 4.057 4.350 0.003 0.000 0.168 246 E C 0.799 177.284 176.600 -0.190 0.000 1.351 246 E CA 0.967 57.190 56.400 -0.295 0.000 0.547 246 E CB -1.797 27.663 29.700 -0.400 0.000 1.036 246 E HN 1.138 nan 8.360 nan 0.000 0.280 247 G N 1.263 110.005 108.800 -0.098 0.000 2.317 247 G HA2 -0.256 3.705 3.960 0.003 0.000 0.227 247 G HA3 -0.256 3.705 3.960 0.003 0.000 0.227 247 G C -0.134 174.751 174.900 -0.025 0.000 1.042 247 G CA 0.121 45.189 45.100 -0.053 0.000 0.623 247 G HN 0.549 nan 8.290 nan 0.000 0.509 248 D N 0.087 120.465 120.400 -0.037 0.000 2.177 248 D HA 0.469 5.111 4.640 0.003 0.000 0.247 248 D C -0.626 175.675 176.300 0.001 0.000 1.063 248 D CA -0.282 53.714 54.000 -0.007 0.000 0.867 248 D CB 1.273 42.066 40.800 -0.012 0.000 1.168 248 D HN 0.254 nan 8.370 nan 0.000 0.445 249 Y N 2.230 122.470 120.300 -0.100 0.000 2.404 249 Y HA 0.276 4.828 4.550 0.003 0.000 0.344 249 Y C -0.357 175.443 175.900 -0.166 0.000 0.995 249 Y CA -0.338 57.679 58.100 -0.138 0.000 1.201 249 Y CB 0.441 38.848 38.460 -0.089 0.000 1.151 249 Y HN 0.182 nan 8.280 nan 0.000 0.517 250 L N 6.212 127.071 121.223 -0.605 0.000 2.329 250 L HA 0.421 4.762 4.340 0.003 0.000 0.279 250 L C -0.573 176.006 176.870 -0.484 0.000 1.014 250 L CA -0.660 53.903 54.840 -0.462 0.000 0.814 250 L CB 1.709 43.481 42.059 -0.478 0.000 1.257 250 L HN 0.582 nan 8.230 nan 0.000 0.424 251 E N 2.463 122.535 120.200 -0.213 0.000 2.546 251 E HA 0.216 4.568 4.350 0.003 0.000 0.227 251 E C -1.004 175.559 176.600 -0.063 0.000 1.009 251 E CA -0.330 55.986 56.400 -0.140 0.000 0.813 251 E CB 1.145 30.812 29.700 -0.056 0.000 1.269 251 E HN 0.541 nan 8.360 nan 0.000 0.432 252 S N 0.109 115.795 115.700 -0.024 0.000 2.451 252 S HA 0.391 4.862 4.470 0.003 0.000 0.301 252 S C 0.297 174.943 174.600 0.077 0.000 1.116 252 S CA -0.879 57.346 58.200 0.042 0.000 1.093 252 S CB 1.857 65.113 63.200 0.094 0.000 1.017 252 S HN 0.128 nan 8.310 nan 0.000 0.482 253 V N 3.456 123.417 119.914 0.078 0.000 2.521 253 V HA 0.200 4.322 4.120 0.003 0.000 0.286 253 V C 0.004 176.206 176.094 0.181 0.000 1.034 253 V CA -0.204 62.175 62.300 0.132 0.000 1.045 253 V CB 0.755 32.670 31.823 0.153 0.000 0.974 253 V HN 0.785 nan 8.190 nan 0.000 0.480 254 V N 6.308 126.358 119.914 0.226 0.000 2.513 254 V HA 0.443 4.565 4.120 0.003 0.000 0.299 254 V C -0.392 175.843 176.094 0.236 0.000 1.035 254 V CA -0.666 61.762 62.300 0.214 0.000 0.889 254 V CB 1.696 33.637 31.823 0.196 0.000 0.988 254 V HN 0.692 nan 8.190 nan 0.000 0.440 255 F N 5.801 125.749 119.950 -0.003 0.000 2.399 255 F HA 0.760 5.288 4.527 0.002 0.000 0.334 255 F C -0.406 175.352 175.800 -0.069 0.000 1.097 255 F CA -0.564 57.318 58.000 -0.198 0.000 1.076 255 F CB 0.972 39.795 39.000 -0.295 0.000 1.162 255 F HN 0.326 nan 8.300 nan 0.000 0.495 256 I N 6.678 126.711 120.570 -0.896 0.000 2.499 256 I HA 0.182 4.353 4.170 0.003 0.000 0.288 256 I C -1.684 174.033 176.117 -0.666 0.000 1.048 256 I CA -0.975 60.000 61.300 -0.542 0.000 1.062 256 I CB 1.759 39.652 38.000 -0.178 0.000 1.238 256 I HN 0.492 nan 8.210 nan 0.000 0.426 257 Y N 6.817 126.857 120.300 -0.433 0.000 2.342 257 Y HA 0.588 5.140 4.550 0.002 0.000 0.338 257 Y C -0.335 175.523 175.900 -0.070 0.000 0.965 257 Y CA -1.684 56.343 58.100 -0.123 0.000 1.159 257 Y CB 1.174 39.727 38.460 0.156 0.000 1.157 257 Y HN 0.565 nan 8.280 nan 0.000 0.486 258 S N 7.361 123.133 115.700 0.120 0.000 2.472 258 S HA 0.746 5.218 4.470 0.003 0.000 0.303 258 S C -0.626 173.858 174.600 -0.194 0.000 1.099 258 S CA -0.939 57.214 58.200 -0.079 0.000 1.077 258 S CB 1.851 65.075 63.200 0.041 0.000 1.031 258 S HN 0.716 nan 8.310 nan 0.000 0.487 259 M N 3.045 122.472 119.600 -0.288 0.000 2.150 259 M HA 0.345 4.826 4.480 0.003 0.000 0.255 259 M C -2.666 173.493 176.300 -0.236 0.000 0.963 259 M CA -1.850 53.277 55.300 -0.287 0.000 1.033 259 M CB 1.835 34.193 32.600 -0.404 0.000 2.007 259 M HN 0.406 nan 8.290 nan 0.000 0.462 260 P HA 0.144 nan 4.420 nan 0.000 0.226 260 P C 0.727 177.918 177.300 -0.181 0.000 1.153 260 P CA 1.215 64.219 63.100 -0.160 0.000 0.777 260 P CB 0.418 32.047 31.700 -0.118 0.000 0.794 261 G N -1.070 107.593 108.800 -0.229 0.000 2.301 261 G HA2 -0.212 3.749 3.960 0.003 0.000 0.194 261 G HA3 -0.212 3.749 3.960 0.003 0.000 0.194 261 G C -0.338 174.368 174.900 -0.324 0.000 1.266 261 G CA -0.400 44.478 45.100 -0.371 0.000 1.210 261 G HN -0.037 nan 8.290 nan 0.000 0.524 262 Y N 1.074 121.357 120.300 -0.028 0.000 2.619 262 Y HA 0.240 4.791 4.550 0.002 0.000 0.308 262 Y C 2.902 178.793 175.900 -0.014 0.000 1.192 262 Y CA 1.314 59.404 58.100 -0.016 0.000 1.319 262 Y CB -0.441 38.011 38.460 -0.013 0.000 1.030 262 Y HN 0.542 nan 8.280 nan 0.000 0.517 263 T N -1.163 113.430 114.554 0.064 0.000 2.915 263 T HA -0.085 4.267 4.350 0.003 0.000 0.269 263 T C 0.765 175.484 174.700 0.031 0.000 1.071 263 T CA 0.472 62.594 62.100 0.037 0.000 1.132 263 T CB -0.496 68.372 68.868 0.001 0.000 0.878 263 T HN 0.259 nan 8.240 nan 0.000 0.479 264 C N 3.228 122.539 119.300 0.018 0.000 2.463 264 C HA 0.673 5.134 4.460 0.003 0.000 0.380 264 C C 1.011 176.044 174.990 0.072 0.000 1.264 264 C CA -1.288 57.749 59.018 0.031 0.000 2.161 264 C CB 0.518 28.257 27.740 -0.001 0.000 2.515 264 C HN 0.684 nan 8.230 nan 0.000 0.565 265 S N 2.142 117.888 115.700 0.077 0.000 2.603 265 S HA 0.324 4.796 4.470 0.003 0.000 0.268 265 S C 0.907 175.564 174.600 0.094 0.000 1.317 265 S CA -0.454 57.796 58.200 0.084 0.000 1.012 265 S CB 0.269 63.511 63.200 0.071 0.000 0.926 265 S HN 0.515 nan 8.310 nan 0.000 0.539 266 I N 1.012 121.637 120.570 0.092 0.000 2.185 266 I HA -0.196 3.976 4.170 0.003 0.000 0.246 266 I C 2.852 179.023 176.117 0.090 0.000 1.088 266 I CA 1.772 63.127 61.300 0.092 0.000 1.347 266 I CB -0.467 37.580 38.000 0.077 0.000 1.041 266 I HN 0.770 nan 8.210 nan 0.000 0.415 267 R N 0.484 121.033 120.500 0.083 0.000 2.092 267 R HA -0.199 4.142 4.340 0.003 0.000 0.231 267 R C 2.303 178.664 176.300 0.102 0.000 1.119 267 R CA 1.540 57.689 56.100 0.083 0.000 0.970 267 R CB -0.180 30.164 30.300 0.073 0.000 0.864 267 R HN 0.434 nan 8.270 nan 0.000 0.440 268 E N 0.251 120.524 120.200 0.122 0.000 2.051 268 E HA -0.214 4.138 4.350 0.003 0.000 0.192 268 E C 1.996 178.743 176.600 0.246 0.000 0.991 268 E CA 1.164 57.677 56.400 0.188 0.000 0.799 268 E CB 0.115 29.923 29.700 0.180 0.000 0.748 268 E HN 0.330 nan 8.360 nan 0.000 0.449 269 R N -0.209 120.396 120.500 0.174 0.000 2.081 269 R HA -0.156 4.186 4.340 0.003 0.000 0.235 269 R C 2.412 178.820 176.300 0.180 0.000 1.131 269 R CA 1.629 57.839 56.100 0.183 0.000 0.960 269 R CB -0.367 30.002 30.300 0.114 0.000 0.856 269 R HN 0.242 nan 8.270 nan 0.000 0.436 270 M N 0.809 120.480 119.600 0.118 0.000 2.175 270 M HA -0.080 4.402 4.480 0.003 0.000 0.264 270 M C 1.833 178.152 176.300 0.032 0.000 1.063 270 M CA 1.575 56.923 55.300 0.080 0.000 1.119 270 M CB -0.012 32.626 32.600 0.062 0.000 1.377 270 M HN 0.063 nan 8.290 nan 0.000 0.415 271 L N -1.991 119.232 121.223 0.001 0.000 2.044 271 L HA -0.165 4.176 4.340 0.003 0.000 0.205 271 L C 2.204 178.908 176.870 -0.276 0.000 1.075 271 L CA 1.198 55.934 54.840 -0.173 0.000 0.747 271 L CB -0.963 40.998 42.059 -0.164 0.000 0.903 271 L HN 0.222 nan 8.230 nan 0.000 0.435 272 Y N 0.313 120.517 120.300 -0.159 0.000 2.114 272 Y HA -0.306 4.246 4.550 0.002 0.000 0.282 272 Y C 2.963 178.698 175.900 -0.275 0.000 1.165 272 Y CA 1.892 59.806 58.100 -0.310 0.000 1.148 272 Y CB -0.379 37.884 38.460 -0.329 0.000 0.972 272 Y HN 0.139 nan 8.280 nan 0.000 0.504 273 S N -0.893 114.856 115.700 0.082 0.000 2.355 273 S HA -0.172 4.300 4.470 0.003 0.000 0.222 273 S C 2.136 176.748 174.600 0.019 0.000 1.031 273 S CA 1.477 59.755 58.200 0.130 0.000 0.993 273 S CB -0.419 62.921 63.200 0.232 0.000 0.859 273 S HN 0.358 nan 8.310 nan 0.000 0.453 274 S N 0.250 115.929 115.700 -0.034 0.000 2.428 274 S HA -0.011 4.461 4.470 0.003 0.000 0.230 274 S C 1.619 176.125 174.600 -0.156 0.000 1.014 274 S CA 0.562 58.714 58.200 -0.081 0.000 0.957 274 S CB -0.238 62.909 63.200 -0.088 0.000 0.784 274 S HN 0.552 nan 8.310 nan 0.000 0.499 275 C N 1.481 120.646 119.300 -0.225 0.000 2.697 275 C HA 0.279 4.740 4.460 0.003 0.000 0.267 275 C C 2.312 177.190 174.990 -0.186 0.000 1.278 275 C CA -0.602 58.242 59.018 -0.291 0.000 1.708 275 C CB -1.019 26.401 27.740 -0.533 0.000 1.860 275 C HN 0.556 nan 8.230 nan 0.000 0.589 276 K N 2.098 122.404 120.400 -0.157 0.000 1.984 276 K HA -0.153 4.168 4.320 0.003 0.000 0.209 276 K C 2.329 178.754 176.600 -0.291 0.000 1.046 276 K CA 2.071 58.187 56.287 -0.284 0.000 0.934 276 K CB -0.182 32.221 32.500 -0.161 0.000 0.717 276 K HN 0.541 nan 8.250 nan 0.000 0.438 277 S N 0.614 116.203 115.700 -0.185 0.000 2.368 277 S HA -0.025 4.447 4.470 0.003 0.000 0.225 277 S C -1.078 173.434 174.600 -0.147 0.000 1.030 277 S CA 0.824 58.927 58.200 -0.162 0.000 0.999 277 S CB -1.217 61.924 63.200 -0.099 0.000 0.844 277 S HN 0.201 nan 8.310 nan 0.000 0.459 278 P HA 0.003 nan 4.420 nan 0.000 0.217 278 P C 1.803 179.049 177.300 -0.090 0.000 1.150 278 P CA 0.619 63.668 63.100 -0.086 0.000 0.832 278 P CB -0.208 31.454 31.700 -0.063 0.000 0.787 279 L N -0.798 120.345 121.223 -0.134 0.000 2.042 279 L HA -0.144 4.198 4.340 0.003 0.000 0.210 279 L C 2.124 178.933 176.870 -0.102 0.000 1.076 279 L CA 1.863 56.637 54.840 -0.111 0.000 0.749 279 L CB -1.392 40.552 42.059 -0.193 0.000 0.893 279 L HN -0.145 nan 8.230 nan 0.000 0.432 280 L N -0.636 120.466 121.223 -0.203 0.000 2.141 280 L HA -0.136 4.206 4.340 0.003 0.000 0.209 280 L C 2.705 179.515 176.870 -0.100 0.000 1.094 280 L CA 1.101 55.830 54.840 -0.185 0.000 0.763 280 L CB -0.729 41.141 42.059 -0.315 0.000 0.908 280 L HN 0.391 nan 8.230 nan 0.000 0.437 281 E N 0.706 120.853 120.200 -0.088 0.000 2.047 281 E HA -0.185 4.166 4.350 0.003 0.000 0.191 281 E C 2.270 178.855 176.600 -0.026 0.000 0.987 281 E CA 1.247 57.615 56.400 -0.053 0.000 0.799 281 E CB 0.018 29.689 29.700 -0.048 0.000 0.752 281 E HN 0.489 nan 8.360 nan 0.000 0.449 282 I N 0.264 120.826 120.570 -0.012 0.000 2.142 282 I HA -0.256 3.915 4.170 0.003 0.000 0.240 282 I C 2.608 178.751 176.117 0.042 0.000 1.078 282 I CA 0.715 62.033 61.300 0.030 0.000 1.343 282 I CB -0.539 37.498 38.000 0.062 0.000 1.046 282 I HN -0.035 nan 8.210 nan 0.000 0.405 283 V N 0.943 120.856 119.914 -0.003 0.000 2.324 283 V HA -0.315 3.807 4.120 0.003 0.000 0.250 283 V C 2.598 178.659 176.094 -0.055 0.000 1.060 283 V CA 2.282 64.538 62.300 -0.074 0.000 1.042 283 V CB -0.474 31.249 31.823 -0.167 0.000 0.650 283 V HN 0.423 nan 8.190 nan 0.000 0.450 284 E N 0.550 120.731 120.200 -0.032 0.000 2.028 284 E HA -0.207 4.145 4.350 0.003 0.000 0.190 284 E C 2.322 178.914 176.600 -0.013 0.000 0.984 284 E CA 1.807 58.192 56.400 -0.025 0.000 0.800 284 E CB -0.329 29.356 29.700 -0.025 0.000 0.758 284 E HN 0.709 nan 8.360 nan 0.000 0.448 285 R N -0.190 120.308 120.500 -0.004 0.000 2.119 285 R HA 0.003 4.345 4.340 0.003 0.000 0.222 285 R C 2.119 178.430 176.300 0.018 0.000 1.088 285 R CA 1.424 57.526 56.100 0.003 0.000 0.984 285 R CB -0.245 30.055 30.300 0.000 0.000 0.884 285 R HN 0.158 nan 8.270 nan 0.000 0.447 286 Q N 0.198 120.024 119.800 0.043 0.000 2.349 286 Q HA 0.198 4.540 4.340 0.003 0.000 0.209 286 Q C 1.634 177.672 176.000 0.064 0.000 0.920 286 Q CA 0.578 56.432 55.803 0.084 0.000 0.901 286 Q CB 0.573 29.419 28.738 0.179 0.000 1.021 286 Q HN 0.354 nan 8.270 nan 0.000 0.519 287 L N 0.074 121.297 121.223 0.001 0.000 2.693 287 L HA 0.137 4.479 4.340 0.003 0.000 0.235 287 L C -0.266 176.568 176.870 -0.060 0.000 1.127 287 L CA -0.138 54.660 54.840 -0.070 0.000 0.914 287 L CB 0.450 42.391 42.059 -0.197 0.000 1.193 287 L HN 0.045 nan 8.230 nan 0.000 0.502 288 Q N -0.221 119.558 119.800 -0.035 0.000 2.435 288 Q HA -0.237 4.105 4.340 0.003 0.000 0.286 288 Q C 0.164 176.141 176.000 -0.037 0.000 1.229 288 Q CA 0.968 56.754 55.803 -0.029 0.000 0.884 288 Q CB -1.783 26.942 28.738 -0.021 0.000 1.245 288 Q HN 0.478 nan 8.270 nan 0.000 0.488 289 M N 0.544 120.112 119.600 -0.054 0.000 2.252 289 M HA 0.078 4.560 4.480 0.003 0.000 0.333 289 M C -0.058 176.236 176.300 -0.010 0.000 1.111 289 M CA 0.734 56.006 55.300 -0.046 0.000 1.140 289 M CB 0.591 33.150 32.600 -0.070 0.000 1.538 289 M HN 0.132 nan 8.290 nan 0.000 0.448 290 D N 3.920 124.326 120.400 0.009 0.000 2.483 290 D HA 0.241 4.883 4.640 0.003 0.000 0.281 290 D C -1.290 175.032 176.300 0.037 0.000 1.174 290 D CA -0.243 53.765 54.000 0.014 0.000 0.938 290 D CB 0.327 41.130 40.800 0.004 0.000 1.002 290 D HN 0.338 nan 8.370 nan 0.000 0.501 291 V N 4.361 124.309 119.914 0.056 0.000 2.425 291 V HA -0.005 4.117 4.120 0.003 0.000 0.276 291 V C 1.648 177.771 176.094 0.048 0.000 1.017 291 V CA -0.023 62.333 62.300 0.093 0.000 1.062 291 V CB 0.698 32.592 31.823 0.118 0.000 0.997 291 V HN 0.447 nan 8.190 nan 0.000 0.476 292 I N 4.228 124.825 120.570 0.045 0.000 2.584 292 I HA 0.143 4.314 4.170 0.003 0.000 0.255 292 I C 1.175 177.279 176.117 -0.022 0.000 1.145 292 I CA 1.003 62.301 61.300 -0.004 0.000 1.462 292 I CB -0.100 37.892 38.000 -0.015 0.000 1.102 292 I HN 0.635 nan 8.210 nan 0.000 0.433 293 R N -0.146 120.364 120.500 0.015 0.000 2.629 293 R HA 0.423 4.765 4.340 0.003 0.000 0.266 293 R C -1.450 174.898 176.300 0.080 0.000 1.051 293 R CA -0.737 55.367 56.100 0.005 0.000 0.895 293 R CB 1.285 31.547 30.300 -0.064 0.000 1.246 293 R HN -0.230 nan 8.270 nan 0.000 0.459 294 K N 3.284 123.741 120.400 0.096 0.000 2.244 294 K HA 0.546 4.867 4.320 0.003 0.000 0.260 294 K C -0.862 175.830 176.600 0.153 0.000 0.951 294 K CA -0.273 56.147 56.287 0.221 0.000 0.826 294 K CB 1.859 34.499 32.500 0.234 0.000 1.108 294 K HN 0.359 nan 8.250 nan 0.000 0.433 295 I N 1.500 122.160 120.570 0.150 0.000 2.582 295 I HA 0.281 4.452 4.170 0.003 0.000 0.292 295 I C -0.645 175.523 176.117 0.084 0.000 1.066 295 I CA -0.715 60.640 61.300 0.091 0.000 1.053 295 I CB 2.361 40.401 38.000 0.068 0.000 1.241 295 I HN 0.483 nan 8.210 nan 0.000 0.421 296 E N 6.625 126.859 120.200 0.057 0.000 2.165 296 E HA 0.644 4.995 4.350 0.003 0.000 0.266 296 E C -1.159 175.388 176.600 -0.089 0.000 0.889 296 E CA -0.570 55.807 56.400 -0.039 0.000 0.756 296 E CB 2.526 32.193 29.700 -0.056 0.000 1.131 296 E HN 0.482 nan 8.360 nan 0.000 0.411 297 I N -1.039 119.438 120.570 -0.154 0.000 2.969 297 I HA 0.479 4.651 4.170 0.003 0.000 0.307 297 I C -0.061 175.930 176.117 -0.210 0.000 1.149 297 I CA -0.816 60.384 61.300 -0.166 0.000 1.008 297 I CB 2.178 40.078 38.000 -0.167 0.000 1.232 297 I HN 0.202 nan 8.210 nan 0.000 0.435 298 D N 1.885 122.166 120.400 -0.199 0.000 2.149 298 D HA -0.070 4.572 4.640 0.003 0.000 0.206 298 D C 1.034 177.228 176.300 -0.176 0.000 0.967 298 D CA 1.782 55.666 54.000 -0.193 0.000 0.848 298 D CB 0.011 40.707 40.800 -0.173 0.000 0.998 298 D HN 0.826 nan 8.370 nan 0.000 0.474 299 N N -1.650 116.942 118.700 -0.179 0.000 2.149 299 N HA 0.054 4.795 4.740 0.003 0.000 0.229 299 N C 1.350 176.751 175.510 -0.182 0.000 1.284 299 N CA 1.058 54.011 53.050 -0.162 0.000 0.864 299 N CB 0.546 38.950 38.487 -0.137 0.000 1.169 299 N HN 0.142 nan 8.380 nan 0.000 0.478 300 G N 0.786 109.449 108.800 -0.228 0.000 2.148 300 G HA2 -0.297 3.665 3.960 0.003 0.000 0.254 300 G HA3 -0.297 3.665 3.960 0.003 0.000 0.254 300 G C 0.245 175.009 174.900 -0.226 0.000 0.981 300 G CA 0.598 45.546 45.100 -0.253 0.000 0.670 300 G HN 0.384 nan 8.290 nan 0.000 0.528 301 D N 0.408 120.688 120.400 -0.201 0.000 2.178 301 D HA 0.026 4.668 4.640 0.003 0.000 0.201 301 D C 2.239 178.396 176.300 -0.238 0.000 0.980 301 D CA 1.371 55.261 54.000 -0.183 0.000 0.842 301 D CB -0.105 40.604 40.800 -0.151 0.000 0.948 301 D HN 0.718 nan 8.370 nan 0.000 0.472 302 E N -0.147 119.855 120.200 -0.330 0.000 2.160 302 E HA -0.106 4.245 4.350 0.003 0.000 0.195 302 E C 0.621 176.837 176.600 -0.640 0.000 0.991 302 E CA 0.342 56.418 56.400 -0.539 0.000 0.810 302 E CB -0.043 29.230 29.700 -0.712 0.000 0.742 302 E HN 0.309 nan 8.360 nan 0.000 0.466 303 L N 2.353 123.329 121.223 -0.412 0.000 2.416 303 L HA 0.053 4.395 4.340 0.003 0.000 0.243 303 L C 0.644 177.458 176.870 -0.094 0.000 1.373 303 L CA -0.218 54.495 54.840 -0.212 0.000 1.227 303 L CB -0.294 41.632 42.059 -0.222 0.000 1.428 303 L HN 0.004 nan 8.230 nan 0.000 0.425 304 T N -0.599 113.943 114.554 -0.020 0.000 2.824 304 T HA 0.425 4.777 4.350 0.003 0.000 0.277 304 T C 1.380 176.141 174.700 0.101 0.000 0.975 304 T CA 0.201 62.318 62.100 0.029 0.000 0.966 304 T CB 1.625 70.509 68.868 0.027 0.000 1.054 304 T HN 0.435 nan 8.240 nan 0.000 0.533 305 A N 1.349 124.223 122.820 0.089 0.000 1.883 305 A HA -0.062 4.259 4.320 0.003 0.000 0.217 305 A C 1.973 179.649 177.584 0.153 0.000 1.186 305 A CA 2.079 54.191 52.037 0.126 0.000 0.624 305 A CB -0.843 18.226 19.000 0.115 0.000 0.822 305 A HN 0.903 nan 8.150 nan 0.000 0.444 306 D N -1.330 119.151 120.400 0.135 0.000 2.194 306 D HA -0.072 4.570 4.640 0.003 0.000 0.204 306 D C 1.650 178.054 176.300 0.172 0.000 0.964 306 D CA 0.948 55.034 54.000 0.142 0.000 0.846 306 D CB -0.466 40.390 40.800 0.094 0.000 0.962 306 D HN 0.529 nan 8.370 nan 0.000 0.490 307 F N 1.354 121.316 119.950 0.021 0.000 2.095 307 F HA -0.244 4.284 4.527 0.002 0.000 0.298 307 F C 2.053 177.833 175.800 -0.033 0.000 1.104 307 F CA 1.056 59.048 58.000 -0.013 0.000 1.232 307 F CB -0.046 38.920 39.000 -0.057 0.000 0.987 307 F HN -0.120 nan 8.300 nan 0.000 0.475 308 L N -0.382 120.736 121.223 -0.176 0.000 2.109 308 L HA -0.176 4.165 4.340 0.003 0.000 0.207 308 L C 2.134 178.811 176.870 -0.321 0.000 1.086 308 L CA 1.689 56.263 54.840 -0.443 0.000 0.760 308 L CB -1.470 40.283 42.059 -0.511 0.000 0.910 308 L HN 0.390 nan 8.230 nan 0.000 0.437 309 Y N 0.213 120.447 120.300 -0.111 0.000 2.224 309 Y HA -0.251 4.300 4.550 0.003 0.000 0.289 309 Y C 2.122 178.045 175.900 0.038 0.000 1.146 309 Y CA 1.966 60.122 58.100 0.095 0.000 1.182 309 Y CB -0.147 38.407 38.460 0.158 0.000 0.983 309 Y HN 0.288 nan 8.280 nan 0.000 0.524 310 D N -0.338 120.128 120.400 0.109 0.000 2.183 310 D HA -0.133 4.508 4.640 0.003 0.000 0.203 310 D C 2.051 178.246 176.300 -0.176 0.000 0.969 310 D CA 1.160 55.170 54.000 0.017 0.000 0.842 310 D CB -0.042 40.774 40.800 0.027 0.000 0.957 310 D HN 0.366 nan 8.370 nan 0.000 0.484 311 E N 0.126 120.111 120.200 -0.358 0.000 2.028 311 E HA -0.089 4.262 4.350 0.003 0.000 0.191 311 E C 2.316 178.735 176.600 -0.302 0.000 0.988 311 E CA 0.596 56.765 56.400 -0.384 0.000 0.799 311 E CB -0.266 29.086 29.700 -0.581 0.000 0.755 311 E HN 0.169 nan 8.360 nan 0.000 0.447 312 V N 0.770 120.478 119.914 -0.343 0.000 2.453 312 V HA -0.137 3.985 4.120 0.003 0.000 0.247 312 V C 0.921 176.614 176.094 -0.668 0.000 1.048 312 V CA 1.209 63.236 62.300 -0.454 0.000 1.049 312 V CB -0.329 31.236 31.823 -0.430 0.000 0.672 312 V HN 0.242 nan 8.190 nan 0.000 0.457 313 H N -0.189 118.629 119.070 -0.419 0.000 2.418 313 H HA 0.356 4.914 4.556 0.003 0.000 0.238 313 H C -2.442 172.754 175.328 -0.220 0.000 1.403 313 H CA -1.786 53.997 56.048 -0.443 0.000 1.419 313 H CB 0.694 29.932 29.762 -0.874 0.000 1.463 313 H HN 0.379 nan 8.280 nan 0.000 0.515 314 P HA 0.122 nan 4.420 nan 0.000 0.282 314 P C 0.154 177.489 177.300 0.059 0.000 1.286 314 P CA -0.337 62.764 63.100 0.001 0.000 0.777 314 P CB 1.526 33.208 31.700 -0.029 0.000 1.184 315 K N 0.000 120.436 120.400 0.061 0.000 2.780 315 K HA 0.000 4.322 4.320 0.003 0.000 0.191 315 K CA 0.000 56.332 56.287 0.074 0.000 0.838 315 K CB 0.000 32.547 32.500 0.079 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543