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 1y0o_1_B DATA FIRST_RESID 205 DATA SEQUENCE CEFSVSPSGL AFCDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GCKGGSCLIP PASVLLFDIE YIGKA 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 205 C HA 0.000 nan 4.460 nan 0.000 0.325 205 C C 0.000 174.944 174.990 -0.077 0.000 1.270 205 C CA 0.000 59.005 59.018 -0.022 0.000 1.963 205 C CB 0.000 27.777 27.740 0.062 0.000 2.134 206 E N 4.553 124.597 120.200 -0.261 0.000 4.423 206 E HA 0.172 4.522 4.350 0.000 0.000 0.576 206 E C 0.940 177.419 176.600 -0.202 0.000 0.658 206 E CA 1.194 57.421 56.400 -0.290 0.000 3.917 206 E CB -0.130 29.309 29.700 -0.435 0.000 1.560 206 E HN 0.812 nan 8.360 nan 0.000 0.306 207 F N -1.095 118.812 119.950 -0.072 0.000 2.392 207 F HA -0.328 4.199 4.527 0.000 0.000 0.630 207 F C 0.929 176.638 175.800 -0.152 0.000 0.485 207 F CA 0.900 58.825 58.000 -0.125 0.000 0.825 207 F CB -1.532 37.359 39.000 -0.182 0.000 2.882 207 F HN 0.386 nan 8.300 nan 0.000 0.236 208 S N 1.751 117.416 115.700 -0.058 0.000 2.422 208 S HA 0.507 4.977 4.470 0.000 0.000 0.283 208 S C -0.745 173.877 174.600 0.038 0.000 1.163 208 S CA -0.505 57.621 58.200 -0.123 0.000 1.054 208 S CB 0.364 63.301 63.200 -0.437 0.000 0.967 208 S HN 0.352 nan 8.310 nan 0.000 0.499 209 V N 6.323 126.286 119.914 0.081 0.000 2.350 209 V HA 0.397 4.517 4.120 0.000 0.000 0.276 209 V C 0.647 176.813 176.094 0.119 0.000 1.028 209 V CA -0.802 61.560 62.300 0.104 0.000 0.860 209 V CB 0.939 32.800 31.823 0.063 0.000 0.990 209 V HN 0.971 nan 8.190 nan 0.000 0.453 210 S N 5.162 120.946 115.700 0.140 0.000 2.624 210 S HA 0.347 4.817 4.470 0.000 0.000 0.263 210 S C -1.639 173.002 174.600 0.068 0.000 1.287 210 S CA -1.040 57.224 58.200 0.107 0.000 0.990 210 S CB 0.891 64.149 63.200 0.096 0.000 0.950 210 S HN 0.514 nan 8.310 nan 0.000 0.561 211 P HA -0.062 nan 4.420 nan 0.000 0.222 211 P C 1.103 178.421 177.300 0.031 0.000 1.142 211 P CA 1.311 64.432 63.100 0.036 0.000 0.788 211 P CB -0.096 31.620 31.700 0.028 0.000 0.767 212 S N -3.347 112.373 115.700 0.034 0.000 2.540 212 S HA 0.378 4.848 4.470 0.000 0.000 0.218 212 S C 1.619 176.241 174.600 0.035 0.000 0.977 212 S CA 0.420 58.637 58.200 0.028 0.000 0.918 212 S CB -0.336 62.877 63.200 0.022 0.000 0.806 212 S HN 0.250 nan 8.310 nan 0.000 0.496 213 G N 0.742 109.570 108.800 0.046 0.000 2.234 213 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 213 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 213 G C -0.119 174.821 174.900 0.068 0.000 0.997 213 G CA -0.022 45.108 45.100 0.050 0.000 0.623 213 G HN 0.647 nan 8.290 nan 0.000 0.514 214 L N 2.012 123.279 121.223 0.073 0.000 2.462 214 L HA 0.690 5.030 4.340 0.000 0.000 0.272 214 L C 0.517 177.473 176.870 0.144 0.000 1.166 214 L CA 0.451 55.348 54.840 0.095 0.000 0.880 214 L CB 0.547 42.648 42.059 0.071 0.000 1.142 214 L HN 1.031 nan 8.230 nan 0.000 0.473 215 A N 5.320 128.240 122.820 0.166 0.000 2.380 215 A HA 0.878 5.198 4.320 0.000 0.000 0.315 215 A C -1.070 176.691 177.584 0.294 0.000 1.101 215 A CA -0.449 51.713 52.037 0.208 0.000 0.771 215 A CB 1.106 20.169 19.000 0.106 0.000 1.287 215 A HN 0.825 nan 8.150 nan 0.000 0.436 216 F N -0.951 119.052 119.950 0.087 0.000 2.711 216 F HA 0.776 5.303 4.527 0.000 0.000 0.313 216 F C -1.084 174.805 175.800 0.149 0.000 1.141 216 F CA -1.736 56.321 58.000 0.095 0.000 0.941 216 F CB 1.026 40.056 39.000 0.050 0.000 1.349 216 F HN 0.912 nan 8.300 nan 0.000 0.464 217 C N 2.285 121.546 119.300 -0.066 0.000 2.817 217 C HA 0.435 4.895 4.460 0.000 0.000 0.385 217 C C -1.711 173.334 174.990 0.091 0.000 1.050 217 C CA -0.575 58.363 59.018 -0.133 0.000 1.245 217 C CB 0.449 28.300 27.740 0.185 0.000 1.706 217 C HN 0.832 nan 8.230 nan 0.000 0.488 218 D N 4.407 124.866 120.400 0.100 0.000 2.374 218 D HA 0.143 4.783 4.640 0.000 0.000 0.240 218 D C 0.949 177.286 176.300 0.061 0.000 1.229 218 D CA 0.192 54.281 54.000 0.147 0.000 0.895 218 D CB 1.412 42.320 40.800 0.180 0.000 1.046 218 D HN 0.630 nan 8.370 nan 0.000 0.498 219 K N 0.388 120.832 120.400 0.073 0.000 2.097 219 K HA 0.002 4.322 4.320 0.000 0.000 0.205 219 K C 0.448 177.075 176.600 0.046 0.000 1.050 219 K CA 0.735 57.052 56.287 0.050 0.000 0.938 219 K CB 0.502 33.045 32.500 0.071 0.000 0.718 219 K HN 0.170 nan 8.250 nan 0.000 0.442 220 V N 1.583 121.536 119.914 0.065 0.000 2.567 220 V HA 0.157 4.277 4.120 0.000 0.000 0.298 220 V C -0.525 175.612 176.094 0.072 0.000 1.047 220 V CA -0.991 61.348 62.300 0.064 0.000 0.880 220 V CB 1.850 33.716 31.823 0.073 0.000 1.009 220 V HN -0.196 nan 8.190 nan 0.000 0.429 221 V N 3.925 123.878 119.914 0.064 0.000 2.614 221 V HA 0.438 4.558 4.120 0.000 0.000 0.291 221 V C 1.334 177.462 176.094 0.057 0.000 1.049 221 V CA 0.481 62.818 62.300 0.060 0.000 1.038 221 V CB 1.322 33.177 31.823 0.052 0.000 0.980 221 V HN 1.007 nan 8.190 nan 0.000 0.481 222 G N 3.069 111.879 108.800 0.017 0.000 2.699 222 G HA2 0.103 4.064 3.960 0.000 0.000 0.246 222 G HA3 0.103 4.064 3.960 0.000 0.000 0.246 222 G C 0.146 175.024 174.900 -0.038 0.000 1.219 222 G CA 0.262 45.320 45.100 -0.069 0.000 0.866 222 G HN 0.999 nan 8.290 nan 0.000 0.572 223 Y N -1.481 118.802 120.300 -0.028 0.000 2.444 223 Y HA 0.502 5.052 4.550 0.000 0.000 0.249 223 Y C 1.140 177.019 175.900 -0.035 0.000 1.134 223 Y CA -0.408 57.678 58.100 -0.025 0.000 1.261 223 Y CB -0.172 38.273 38.460 -0.024 0.000 1.143 223 Y HN 0.584 nan 8.280 nan 0.000 0.523 224 G N 0.913 109.386 108.800 -0.545 0.000 2.828 224 G HA2 0.563 4.523 3.960 0.000 0.000 0.244 224 G HA3 0.563 4.523 3.960 0.000 0.000 0.244 224 G C -2.781 172.006 174.900 -0.189 0.000 1.365 224 G CA -1.954 42.942 45.100 -0.340 0.000 1.041 224 G HN -0.030 nan 8.290 nan 0.000 0.560 225 P HA 0.251 nan 4.420 nan 0.000 0.276 225 P C -0.227 177.055 177.300 -0.030 0.000 1.261 225 P CA -0.456 62.604 63.100 -0.066 0.000 0.800 225 P CB 0.785 32.458 31.700 -0.045 0.000 1.066 226 E N -0.159 120.044 120.200 0.004 0.000 2.404 226 E HA 0.326 4.676 4.350 0.000 0.000 0.261 226 E C -0.124 176.524 176.600 0.079 0.000 1.074 226 E CA -0.473 55.949 56.400 0.037 0.000 0.917 226 E CB 0.442 30.142 29.700 -0.000 0.000 0.965 226 E HN 0.449 nan 8.360 nan 0.000 0.433 227 A N 2.205 125.080 122.820 0.092 0.000 2.351 227 A HA 0.321 4.641 4.320 0.000 0.000 0.257 227 A C -0.589 176.976 177.584 -0.032 0.000 1.087 227 A CA -0.480 51.580 52.037 0.038 0.000 0.798 227 A CB 0.973 19.837 19.000 -0.226 0.000 1.033 227 A HN 0.361 nan 8.150 nan 0.000 0.488 228 V N 2.573 122.463 119.914 -0.040 0.000 2.487 228 V HA 0.469 4.589 4.120 0.000 0.000 0.298 228 V C 0.184 176.238 176.094 -0.068 0.000 1.028 228 V CA -0.953 61.318 62.300 -0.047 0.000 0.860 228 V CB 1.251 33.056 31.823 -0.030 0.000 0.991 228 V HN 1.031 nan 8.190 nan 0.000 0.427 229 K N 4.887 125.248 120.400 -0.064 0.000 2.548 229 K HA 0.167 4.487 4.320 0.000 0.000 0.277 229 K C 1.267 177.832 176.600 -0.059 0.000 1.001 229 K CA 1.616 57.865 56.287 -0.063 0.000 1.102 229 K CB -0.077 32.395 32.500 -0.047 0.000 0.848 229 K HN 1.817 nan 8.250 nan 0.000 0.487 230 G N 2.233 110.994 108.800 -0.066 0.000 2.234 230 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 230 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 230 G C 0.121 174.979 174.900 -0.070 0.000 0.987 230 G CA 0.436 45.502 45.100 -0.057 0.000 0.625 230 G HN 0.669 nan 8.290 nan 0.000 0.532 231 Q N -0.293 119.454 119.800 -0.089 0.000 2.340 231 Q HA 0.551 4.891 4.340 0.000 0.000 0.249 231 Q C -0.068 175.850 176.000 -0.137 0.000 0.957 231 Q CA -0.718 55.032 55.803 -0.089 0.000 0.882 231 Q CB 0.894 29.588 28.738 -0.073 0.000 1.235 231 Q HN 0.357 nan 8.270 nan 0.000 0.439 232 L N 5.331 126.491 121.223 -0.105 0.000 2.278 232 L HA 0.394 4.734 4.340 0.000 0.000 0.287 232 L C -0.674 176.114 176.870 -0.136 0.000 1.072 232 L CA 0.290 55.054 54.840 -0.126 0.000 0.819 232 L CB 0.304 42.328 42.059 -0.058 0.000 1.176 232 L HN 0.510 nan 8.230 nan 0.000 0.435 233 I N 1.240 121.654 120.570 -0.260 0.000 3.170 233 I HA 0.643 4.813 4.170 0.000 0.000 0.312 233 I C -0.819 175.264 176.117 -0.057 0.000 1.085 233 I CA -1.123 60.087 61.300 -0.149 0.000 0.999 233 I CB 1.976 39.858 38.000 -0.197 0.000 1.233 233 I HN 0.413 nan 8.210 nan 0.000 0.467 234 K N 1.638 122.102 120.400 0.107 0.000 2.324 234 K HA 0.851 5.171 4.320 0.000 0.000 0.253 234 K C -1.386 175.370 176.600 0.261 0.000 0.932 234 K CA -0.775 55.611 56.287 0.164 0.000 0.799 234 K CB 2.227 34.779 32.500 0.086 0.000 1.154 234 K HN 0.867 nan 8.250 nan 0.000 0.425 235 A N 2.601 125.590 122.820 0.283 0.000 2.547 235 A HA 0.467 4.787 4.320 0.000 0.000 0.297 235 A C -1.583 176.125 177.584 0.207 0.000 1.056 235 A CA -0.759 51.458 52.037 0.300 0.000 0.688 235 A CB 0.962 20.206 19.000 0.407 0.000 1.282 235 A HN 0.687 nan 8.150 nan 0.000 0.400 236 H N 0.086 119.286 119.070 0.218 0.000 2.525 236 H HA 0.750 5.306 4.556 0.000 0.000 0.340 236 H C -1.042 174.429 175.328 0.239 0.000 1.168 236 H CA 0.552 56.629 56.048 0.048 0.000 1.247 236 H CB 1.768 31.462 29.762 -0.114 0.000 1.568 236 H HN 0.816 nan 8.280 nan 0.000 0.536 237 Y N -2.187 118.242 120.300 0.216 0.000 2.702 237 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 237 Y C -2.201 173.883 175.900 0.307 0.000 1.203 237 Y CA -0.991 57.289 58.100 0.300 0.000 1.072 237 Y CB 0.471 39.191 38.460 0.434 0.000 1.327 237 Y HN 0.224 nan 8.280 nan 0.000 0.456 238 V N 1.592 121.776 119.914 0.448 0.000 2.668 238 V HA 0.814 4.934 4.120 0.000 0.000 0.304 238 V C -0.137 176.044 176.094 0.146 0.000 1.071 238 V CA -0.246 62.180 62.300 0.210 0.000 0.894 238 V CB 1.714 33.607 31.823 0.117 0.000 1.008 238 V HN 1.246 nan 8.190 nan 0.000 0.425 239 G N 3.808 112.464 108.800 -0.239 0.000 2.416 239 G HA2 0.772 4.732 3.960 0.000 0.000 0.324 239 G HA3 0.772 4.732 3.960 0.000 0.000 0.324 239 G C -0.856 173.298 174.900 -1.242 0.000 1.194 239 G CA -0.594 43.860 45.100 -1.078 0.000 0.922 239 G HN 0.817 nan 8.290 nan 0.000 0.467 240 K N 1.446 121.480 120.400 -0.609 0.000 2.480 240 K HA 0.707 5.027 4.320 0.000 0.000 0.258 240 K C -0.994 175.714 176.600 0.179 0.000 0.990 240 K CA -1.022 55.161 56.287 -0.174 0.000 0.857 240 K CB 1.713 34.151 32.500 -0.103 0.000 1.384 240 K HN 0.334 nan 8.250 nan 0.000 0.446 241 L N 1.066 122.419 121.223 0.217 0.000 2.448 241 L HA 0.238 4.579 4.340 0.000 0.000 0.258 241 L C 1.278 178.194 176.870 0.077 0.000 1.104 241 L CA -0.860 54.074 54.840 0.157 0.000 0.800 241 L CB 0.816 42.950 42.059 0.126 0.000 1.241 241 L HN 0.774 nan 8.230 nan 0.000 0.472 242 E N 1.128 121.361 120.200 0.055 0.000 2.472 242 E HA -0.136 4.214 4.350 0.000 0.000 0.200 242 E C 0.963 177.575 176.600 0.021 0.000 1.046 242 E CA 0.548 56.966 56.400 0.030 0.000 0.871 242 E CB -0.180 29.533 29.700 0.022 0.000 0.806 242 E HN 0.568 nan 8.360 nan 0.000 0.533 243 N N -0.601 118.115 118.700 0.028 0.000 2.280 243 N HA 0.007 4.748 4.740 0.000 0.000 0.192 243 N C 1.242 176.763 175.510 0.019 0.000 1.109 243 N CA 0.860 53.922 53.050 0.020 0.000 0.855 243 N CB 0.643 39.142 38.487 0.021 0.000 0.974 243 N HN 0.103 nan 8.380 nan 0.000 0.482 244 G N 0.466 109.280 108.800 0.023 0.000 2.213 244 G HA2 -0.317 3.643 3.960 0.000 0.000 0.236 244 G HA3 -0.317 3.643 3.960 0.000 0.000 0.236 244 G C -0.102 174.808 174.900 0.016 0.000 0.991 244 G CA 0.191 45.299 45.100 0.013 0.000 0.629 244 G HN 0.628 nan 8.290 nan 0.000 0.517 245 K N 1.480 121.903 120.400 0.037 0.000 2.402 245 K HA 0.430 4.750 4.320 0.000 0.000 0.285 245 K C 0.395 177.025 176.600 0.051 0.000 1.054 245 K CA -0.372 55.944 56.287 0.047 0.000 1.001 245 K CB 0.526 33.067 32.500 0.068 0.000 0.946 245 K HN 0.046 nan 8.250 nan 0.000 0.473 246 V N 7.619 127.530 119.914 -0.006 0.000 2.439 246 V HA -0.010 4.111 4.120 0.000 0.000 0.271 246 V C 0.674 176.743 176.094 -0.041 0.000 1.040 246 V CA -0.071 62.170 62.300 -0.099 0.000 1.002 246 V CB -0.196 31.573 31.823 -0.091 0.000 1.000 246 V HN 0.796 nan 8.190 nan 0.000 0.477 247 F N 1.457 121.408 119.950 0.002 0.000 2.749 247 F HA 0.607 5.134 4.527 0.000 0.000 0.300 247 F C 0.308 176.141 175.800 0.054 0.000 1.103 247 F CA -0.502 57.506 58.000 0.013 0.000 1.342 247 F CB 0.217 39.215 39.000 -0.004 0.000 1.098 247 F HN 0.501 nan 8.300 nan 0.000 0.586 248 D N -0.280 119.995 120.400 -0.209 0.000 2.912 248 D HA 0.415 5.055 4.640 0.000 0.000 0.263 248 D C -1.536 174.741 176.300 -0.039 0.000 1.152 248 D CA -0.014 53.998 54.000 0.020 0.000 0.728 248 D CB 1.474 42.460 40.800 0.309 0.000 1.337 248 D HN 0.212 nan 8.370 nan 0.000 0.435 249 S N -0.129 115.535 115.700 -0.059 0.000 2.558 249 S HA 0.433 4.904 4.470 0.000 0.000 0.277 249 S C 0.658 174.928 174.600 -0.550 0.000 1.143 249 S CA 0.121 58.114 58.200 -0.344 0.000 0.865 249 S CB 0.927 64.082 63.200 -0.076 0.000 1.102 249 S HN 0.689 nan 8.310 nan 0.000 0.454 250 S N 1.011 116.091 115.700 -1.033 0.000 2.402 250 S HA -0.111 4.359 4.470 0.000 0.000 0.229 250 S C 1.373 175.766 174.600 -0.345 0.000 1.021 250 S CA 1.047 58.872 58.200 -0.626 0.000 0.974 250 S CB -1.175 61.713 63.200 -0.521 0.000 0.800 250 S HN 0.773 nan 8.310 nan 0.000 0.484 251 Y N 2.488 122.733 120.300 -0.091 0.000 2.242 251 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 251 Y C 2.783 178.661 175.900 -0.037 0.000 1.137 251 Y CA 0.979 59.051 58.100 -0.046 0.000 1.181 251 Y CB -0.812 37.598 38.460 -0.083 0.000 0.989 251 Y HN 0.328 nan 8.280 nan 0.000 0.527 252 N N 0.869 119.612 118.700 0.070 0.000 2.223 252 N HA -0.163 4.577 4.740 0.000 0.000 0.185 252 N C 1.361 176.889 175.510 0.030 0.000 1.016 252 N CA 1.238 54.314 53.050 0.043 0.000 0.863 252 N CB -0.100 38.401 38.487 0.023 0.000 0.983 252 N HN 0.219 nan 8.380 nan 0.000 0.429 253 R N -1.178 119.326 120.500 0.006 0.000 2.310 253 R HA 0.222 4.563 4.340 0.000 0.000 0.202 253 R C 1.051 177.365 176.300 0.024 0.000 0.933 253 R CA 0.559 56.668 56.100 0.015 0.000 1.054 253 R CB 0.065 30.373 30.300 0.013 0.000 0.985 253 R HN 0.273 nan 8.270 nan 0.000 0.489 254 G N 2.125 110.946 108.800 0.035 0.000 2.166 254 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 254 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 254 G C -0.175 174.762 174.900 0.062 0.000 0.986 254 G CA 1.124 46.258 45.100 0.058 0.000 0.683 254 G HN 0.465 nan 8.290 nan 0.000 0.527 255 K N -1.677 118.746 120.400 0.037 0.000 2.587 255 K HA 0.665 4.985 4.320 0.000 0.000 0.276 255 K C -3.538 173.012 176.600 -0.083 0.000 0.956 255 K CA -2.162 54.140 56.287 0.026 0.000 0.857 255 K CB 1.766 34.277 32.500 0.018 0.000 1.431 255 K HN -0.025 nan 8.250 nan 0.000 0.420 256 P HA 0.114 nan 4.420 nan 0.000 0.274 256 P C -1.065 176.185 177.300 -0.085 0.000 1.246 256 P CA -0.764 62.035 63.100 -0.502 0.000 0.795 256 P CB 0.407 31.715 31.700 -0.653 0.000 1.006 257 L N 1.558 122.830 121.223 0.082 0.000 2.281 257 L HA 0.330 4.670 4.340 0.000 0.000 0.285 257 L C -0.423 176.628 176.870 0.301 0.000 1.074 257 L CA 0.664 55.615 54.840 0.185 0.000 0.817 257 L CB -0.017 42.147 42.059 0.174 0.000 1.168 257 L HN 0.240 nan 8.230 nan 0.000 0.434 258 T N 7.382 122.081 114.554 0.242 0.000 2.749 258 T HA 0.645 4.995 4.350 0.000 0.000 0.287 258 T C -0.665 174.237 174.700 0.338 0.000 0.970 258 T CA -0.020 62.224 62.100 0.241 0.000 0.980 258 T CB 0.087 69.021 68.868 0.111 0.000 0.924 258 T HN 0.493 nan 8.240 nan 0.000 0.456 259 F N 0.272 120.237 119.950 0.024 0.000 2.741 259 F HA 0.678 5.205 4.527 0.000 0.000 0.313 259 F C -1.036 174.767 175.800 0.004 0.000 1.153 259 F CA -1.675 56.329 58.000 0.007 0.000 0.931 259 F CB 1.212 40.208 39.000 -0.006 0.000 1.335 259 F HN 0.036 nan 8.300 nan 0.000 0.460 260 R N 2.211 122.679 120.500 -0.054 0.000 2.265 260 R HA 0.474 4.814 4.340 0.000 0.000 0.314 260 R C -0.986 175.216 176.300 -0.163 0.000 1.053 260 R CA -0.635 55.378 56.100 -0.145 0.000 0.931 260 R CB 1.533 31.819 30.300 -0.024 0.000 1.024 260 R HN 0.771 nan 8.270 nan 0.000 0.457 261 I N 0.627 121.021 120.570 -0.294 0.000 2.428 261 I HA 0.298 4.468 4.170 0.000 0.000 0.296 261 I C 1.080 177.152 176.117 -0.075 0.000 0.985 261 I CA 0.565 61.749 61.300 -0.193 0.000 1.260 261 I CB 1.475 39.274 38.000 -0.335 0.000 1.389 261 I HN 0.894 nan 8.210 nan 0.000 0.484 262 G N 4.560 113.354 108.800 -0.010 0.000 2.153 262 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 262 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 262 G C 0.321 175.215 174.900 -0.011 0.000 0.994 262 G CA 0.441 45.530 45.100 -0.018 0.000 0.698 262 G HN 1.522 nan 8.290 nan 0.000 0.521 263 V N -3.753 116.164 119.914 0.006 0.000 3.078 263 V HA 0.701 4.821 4.120 0.000 0.000 0.344 263 V C 1.528 177.626 176.094 0.007 0.000 1.409 263 V CA 0.586 62.887 62.300 0.001 0.000 1.146 263 V CB 0.027 31.848 31.823 -0.003 0.000 1.126 263 V HN 2.088 nan 8.190 nan 0.000 0.513 264 G N 0.968 109.774 108.800 0.010 0.000 2.176 264 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 264 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 264 G C 0.275 175.169 174.900 -0.010 0.000 1.024 264 G CA 0.689 45.785 45.100 -0.006 0.000 0.755 264 G HN 0.652 nan 8.290 nan 0.000 0.507 265 E N -1.074 119.135 120.200 0.015 0.000 2.476 265 E HA 0.388 4.738 4.350 0.000 0.000 0.196 265 E C 0.842 177.395 176.600 -0.078 0.000 1.029 265 E CA 0.539 56.940 56.400 0.001 0.000 0.896 265 E CB 0.717 30.452 29.700 0.057 0.000 1.012 265 E HN 0.871 nan 8.360 nan 0.000 0.475 266 V N -1.948 117.891 119.914 -0.126 0.000 3.206 266 V HA 0.451 4.572 4.120 0.000 0.000 0.305 266 V C 0.118 176.049 176.094 -0.271 0.000 1.257 266 V CA -1.585 60.513 62.300 -0.336 0.000 1.057 266 V CB 1.223 32.743 31.823 -0.504 0.000 1.075 266 V HN 0.109 nan 8.190 nan 0.000 0.443 267 I N -0.995 119.329 120.570 -0.411 0.000 2.948 267 I HA 0.229 4.400 4.170 0.000 0.000 0.290 267 I C 1.447 177.476 176.117 -0.146 0.000 1.226 267 I CA -0.085 61.023 61.300 -0.321 0.000 1.413 267 I CB 0.120 37.831 38.000 -0.480 0.000 1.352 267 I HN 0.747 nan 8.210 nan 0.000 0.597 268 K N 3.651 123.986 120.400 -0.109 0.000 2.074 268 K HA -0.145 4.175 4.320 0.000 0.000 0.209 268 K C 2.014 178.611 176.600 -0.004 0.000 1.048 268 K CA 1.872 58.132 56.287 -0.045 0.000 0.926 268 K CB -0.577 31.896 32.500 -0.045 0.000 0.713 268 K HN 1.004 nan 8.250 nan 0.000 0.444 269 G N 0.230 109.033 108.800 0.005 0.000 2.450 269 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 269 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 269 G C 0.927 175.877 174.900 0.083 0.000 1.130 269 G CA 0.617 45.750 45.100 0.054 0.000 0.760 269 G HN 0.300 nan 8.290 nan 0.000 0.557 270 W N 0.931 122.105 121.300 -0.210 0.000 2.441 270 W HA 0.148 4.808 4.660 0.000 0.000 0.302 270 W C 2.262 178.700 176.519 -0.135 0.000 1.191 270 W CA 0.896 58.102 57.345 -0.233 0.000 1.327 270 W CB -0.292 28.961 29.460 -0.346 0.000 1.128 270 W HN 0.103 nan 8.180 nan 0.000 0.522 271 D N -0.385 120.096 120.400 0.135 0.000 2.104 271 D HA -0.200 4.441 4.640 0.000 0.000 0.194 271 D C 1.978 178.269 176.300 -0.015 0.000 0.994 271 D CA 1.657 55.691 54.000 0.058 0.000 0.830 271 D CB -0.552 40.270 40.800 0.035 0.000 0.959 271 D HN 0.317 nan 8.370 nan 0.000 0.452 272 Q N -0.366 119.421 119.800 -0.022 0.000 2.172 272 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 272 Q C 2.192 178.135 176.000 -0.094 0.000 0.964 272 Q CA 1.126 56.897 55.803 -0.053 0.000 0.855 272 Q CB -0.094 28.624 28.738 -0.034 0.000 0.918 272 Q HN 0.236 nan 8.270 nan 0.000 0.444 273 G N 0.280 109.024 108.800 -0.094 0.000 2.534 273 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 273 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 273 G C 1.286 176.063 174.900 -0.205 0.000 1.128 273 G CA 0.321 45.334 45.100 -0.145 0.000 0.784 273 G HN 0.192 nan 8.290 nan 0.000 0.542 274 I N -1.130 119.321 120.570 -0.199 0.000 3.194 274 I HA 0.201 4.371 4.170 0.000 0.000 0.271 274 I C 2.067 178.051 176.117 -0.222 0.000 1.150 274 I CA 0.034 61.186 61.300 -0.247 0.000 1.440 274 I CB 0.187 38.013 38.000 -0.289 0.000 1.276 274 I HN 0.054 nan 8.210 nan 0.000 0.457 275 L N 0.951 122.072 121.223 -0.171 0.000 2.341 275 L HA 0.329 4.669 4.340 0.000 0.000 0.214 275 L C 0.842 177.637 176.870 -0.126 0.000 1.115 275 L CA 1.004 55.758 54.840 -0.142 0.000 0.820 275 L CB -0.408 41.586 42.059 -0.108 0.000 0.944 275 L HN 0.349 nan 8.230 nan 0.000 0.452 276 G N -1.183 107.532 108.800 -0.140 0.000 2.663 276 G HA2 0.164 4.125 3.960 0.000 0.000 0.686 276 G HA3 0.164 4.125 3.960 0.000 0.000 0.686 276 G C -0.444 174.394 174.900 -0.103 0.000 1.288 276 G CA -0.198 44.813 45.100 -0.147 0.000 0.836 276 G HN 0.879 nan 8.290 nan 0.000 0.584 277 S N -1.150 114.491 115.700 -0.097 0.000 2.680 277 S HA 0.572 5.042 4.470 0.000 0.000 0.276 277 S C -1.292 173.278 174.600 -0.050 0.000 1.189 277 S CA -0.148 58.016 58.200 -0.061 0.000 0.909 277 S CB 1.061 64.232 63.200 -0.048 0.000 1.227 277 S HN 1.016 nan 8.310 nan 0.000 0.501 278 D N 1.159 121.543 120.400 -0.028 0.000 2.472 278 D HA 0.472 5.112 4.640 0.000 0.000 0.248 278 D C 1.418 177.716 176.300 -0.003 0.000 1.174 278 D CA 2.331 56.323 54.000 -0.013 0.000 0.883 278 D CB 0.087 40.885 40.800 -0.003 0.000 1.149 278 D HN 1.367 nan 8.370 nan 0.000 0.488 279 G N 2.360 111.163 108.800 0.005 0.000 2.179 279 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 279 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 279 G C 0.324 175.239 174.900 0.024 0.000 0.977 279 G CA -0.092 45.031 45.100 0.038 0.000 0.641 279 G HN 0.530 nan 8.290 nan 0.000 0.533 280 I N 1.327 121.850 120.570 -0.079 0.000 2.468 280 I HA 0.330 4.500 4.170 0.000 0.000 0.285 280 I C -2.523 173.416 176.117 -0.297 0.000 1.039 280 I CA -2.373 58.763 61.300 -0.273 0.000 1.074 280 I CB 2.491 40.331 38.000 -0.267 0.000 1.228 280 I HN -0.170 nan 8.210 nan 0.000 0.436 281 P HA 0.287 nan 4.420 nan 0.000 0.274 281 P C -2.519 174.624 177.300 -0.262 0.000 1.231 281 P CA -1.284 61.675 63.100 -0.235 0.000 0.790 281 P CB 0.080 31.683 31.700 -0.161 0.000 0.951 282 P HA 0.207 nan 4.420 nan 0.000 0.274 282 P C -0.099 177.137 177.300 -0.107 0.000 1.237 282 P CA 0.066 63.084 63.100 -0.137 0.000 0.793 282 P CB 0.415 32.063 31.700 -0.086 0.000 0.977 283 M N 1.045 120.591 119.600 -0.089 0.000 2.247 283 M HA 0.290 4.771 4.480 0.000 0.000 0.326 283 M C -0.079 176.287 176.300 0.110 0.000 1.134 283 M CA -0.153 55.150 55.300 0.006 0.000 1.136 283 M CB 0.291 32.902 32.600 0.018 0.000 1.454 283 M HN 0.140 nan 8.290 nan 0.000 0.467 284 L N 0.276 121.568 121.223 0.116 0.000 2.330 284 L HA 0.416 4.756 4.340 0.000 0.000 0.271 284 L C 0.120 176.914 176.870 -0.127 0.000 1.013 284 L CA -0.980 53.881 54.840 0.036 0.000 0.816 284 L CB 1.877 43.906 42.059 -0.050 0.000 1.287 284 L HN 0.619 nan 8.230 nan 0.000 0.435 285 T N 1.602 115.889 114.554 -0.445 0.000 2.849 285 T HA 0.172 4.522 4.350 0.000 0.000 0.289 285 T C 1.026 175.226 174.700 -0.832 0.000 1.010 285 T CA 1.450 62.982 62.100 -0.947 0.000 1.161 285 T CB 0.374 68.782 68.868 -0.766 0.000 0.989 285 T HN 1.056 nan 8.240 nan 0.000 0.523 286 G N 2.413 110.840 108.800 -0.622 0.000 2.176 286 G HA2 -0.151 3.809 3.960 0.000 0.000 0.253 286 G HA3 -0.151 3.809 3.960 0.000 0.000 0.253 286 G C 0.442 175.311 174.900 -0.052 0.000 0.979 286 G CA -0.114 44.816 45.100 -0.282 0.000 0.641 286 G HN 1.129 nan 8.290 nan 0.000 0.530 287 G N -0.399 108.367 108.800 -0.057 0.000 2.537 287 G HA2 0.552 4.512 3.960 0.000 0.000 0.273 287 G HA3 0.552 4.512 3.960 0.000 0.000 0.273 287 G C -0.269 174.691 174.900 0.100 0.000 1.189 287 G CA 0.196 45.326 45.100 0.050 0.000 0.881 287 G HN 0.562 nan 8.290 nan 0.000 0.535 288 K N 0.126 120.588 120.400 0.102 0.000 2.463 288 K HA 0.494 4.815 4.320 0.000 0.000 0.255 288 K C -0.647 176.019 176.600 0.109 0.000 0.942 288 K CA -0.775 55.579 56.287 0.111 0.000 0.814 288 K CB 1.476 34.041 32.500 0.108 0.000 1.122 288 K HN 0.562 nan 8.250 nan 0.000 0.425 289 R N 2.409 122.972 120.500 0.105 0.000 2.686 289 R HA 0.381 4.721 4.340 0.000 0.000 0.283 289 R C -1.313 175.061 176.300 0.124 0.000 0.978 289 R CA -0.438 55.737 56.100 0.126 0.000 0.897 289 R CB 2.103 32.470 30.300 0.111 0.000 1.192 289 R HN 0.566 nan 8.270 nan 0.000 0.457 290 T N 4.884 119.534 114.554 0.160 0.000 2.795 290 T HA 0.426 4.777 4.350 0.000 0.000 0.282 290 T C -0.345 174.467 174.700 0.186 0.000 0.980 290 T CA -0.497 61.701 62.100 0.164 0.000 1.012 290 T CB 0.817 69.779 68.868 0.156 0.000 0.936 290 T HN 0.316 nan 8.240 nan 0.000 0.457 291 L N 2.890 124.227 121.223 0.190 0.000 2.346 291 L HA 0.627 4.967 4.340 0.000 0.000 0.274 291 L C 0.257 177.261 176.870 0.223 0.000 1.007 291 L CA -0.968 53.991 54.840 0.199 0.000 0.818 291 L CB 1.986 44.124 42.059 0.132 0.000 1.284 291 L HN 0.435 nan 8.230 nan 0.000 0.424 292 R N 3.907 124.517 120.500 0.184 0.000 2.337 292 R HA 0.608 4.948 4.340 0.000 0.000 0.319 292 R C -1.398 174.997 176.300 0.158 0.000 0.954 292 R CA -0.410 55.781 56.100 0.152 0.000 0.840 292 R CB 0.791 31.143 30.300 0.088 0.000 1.164 292 R HN 0.594 nan 8.270 nan 0.000 0.472 293 I N 6.654 127.339 120.570 0.192 0.000 2.362 293 I HA 0.382 4.552 4.170 0.000 0.000 0.289 293 I C -2.148 174.038 176.117 0.116 0.000 0.994 293 I CA -2.773 58.625 61.300 0.164 0.000 1.158 293 I CB 2.047 40.184 38.000 0.229 0.000 1.315 293 I HN 0.406 nan 8.210 nan 0.000 0.451 294 P HA 0.141 nan 4.420 nan 0.000 0.272 294 P C -2.058 175.267 177.300 0.041 0.000 1.223 294 P CA -1.109 62.023 63.100 0.053 0.000 0.784 294 P CB 0.221 31.945 31.700 0.040 0.000 0.923 295 P HA -0.251 nan 4.420 nan 0.000 0.216 295 P C 1.306 178.609 177.300 0.005 0.000 1.154 295 P CA 1.663 64.778 63.100 0.025 0.000 0.865 295 P CB -0.391 31.324 31.700 0.026 0.000 0.789 296 E N -0.255 119.949 120.200 0.006 0.000 2.331 296 E HA -0.146 4.204 4.350 0.000 0.000 0.199 296 E C 1.193 177.782 176.600 -0.019 0.000 1.008 296 E CA 0.988 57.386 56.400 -0.004 0.000 0.843 296 E CB -0.830 28.872 29.700 0.003 0.000 0.761 296 E HN 0.321 nan 8.360 nan 0.000 0.507 297 L N -0.234 120.977 121.223 -0.021 0.000 2.857 297 L HA 0.422 4.762 4.340 0.000 0.000 0.249 297 L C 0.997 177.815 176.870 -0.088 0.000 1.172 297 L CA -0.002 54.816 54.840 -0.036 0.000 0.980 297 L CB 0.586 42.644 42.059 -0.001 0.000 1.299 297 L HN 0.176 nan 8.230 nan 0.000 0.535 298 A N -1.090 121.651 122.820 -0.132 0.000 2.522 298 A HA 0.315 4.636 4.320 0.000 0.000 0.204 298 A C 0.299 177.589 177.584 -0.491 0.000 1.826 298 A CA 0.026 51.870 52.037 -0.323 0.000 1.652 298 A CB -0.115 18.796 19.000 -0.148 0.000 1.452 298 A HN 0.106 nan 8.150 nan 0.000 0.477 299 Y N 0.949 121.234 120.300 -0.024 0.000 2.507 299 Y HA 0.433 4.983 4.550 0.000 0.000 0.254 299 Y C 1.647 177.526 175.900 -0.036 0.000 1.171 299 Y CA 0.148 58.221 58.100 -0.046 0.000 1.238 299 Y CB -0.053 38.362 38.460 -0.076 0.000 1.148 299 Y HN 0.991 nan 8.280 nan 0.000 0.525 300 G N 0.682 109.519 108.800 0.062 0.000 2.552 300 G HA2 -0.318 3.643 3.960 0.000 0.000 0.265 300 G HA3 -0.318 3.643 3.960 0.000 0.000 0.265 300 G C 0.412 175.337 174.900 0.040 0.000 1.234 300 G CA 0.287 45.410 45.100 0.039 0.000 0.944 300 G HN 0.291 nan 8.290 nan 0.000 0.568 301 D N 1.009 121.424 120.400 0.025 0.000 2.336 301 D HA 0.037 4.678 4.640 0.000 0.000 0.229 301 D C 1.379 177.686 176.300 0.012 0.000 1.061 301 D CA 0.621 54.630 54.000 0.016 0.000 0.875 301 D CB 0.101 40.907 40.800 0.009 0.000 0.904 301 D HN 0.529 nan 8.370 nan 0.000 0.525 302 R N 0.923 121.436 120.500 0.022 0.000 2.460 302 R HA 0.458 4.799 4.340 0.000 0.000 0.303 302 R C 0.355 176.649 176.300 -0.009 0.000 0.968 302 R CA -0.448 55.656 56.100 0.007 0.000 0.889 302 R CB 1.252 31.560 30.300 0.013 0.000 1.123 302 R HN -0.127 nan 8.270 nan 0.000 0.455 303 G N 1.454 110.229 108.800 -0.042 0.000 2.683 303 G HA2 0.426 4.386 3.960 0.000 0.000 0.260 303 G HA3 0.426 4.386 3.960 0.000 0.000 0.260 303 G C -0.992 173.814 174.900 -0.157 0.000 1.238 303 G CA -0.030 45.019 45.100 -0.085 0.000 0.934 303 G HN 0.794 nan 8.290 nan 0.000 0.534 304 A N -2.290 120.380 122.820 -0.250 0.000 2.594 304 A HA 0.757 5.077 4.320 0.000 0.000 0.295 304 A C 0.532 177.931 177.584 -0.309 0.000 1.071 304 A CA 0.371 52.169 52.037 -0.400 0.000 0.685 304 A CB 0.997 19.453 19.000 -0.906 0.000 1.285 304 A HN 2.608 nan 8.150 nan 0.000 0.405 305 G N -0.417 108.229 108.800 -0.257 0.000 2.198 305 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 305 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 305 G C 0.258 175.099 174.900 -0.098 0.000 1.042 305 G CA 0.157 45.167 45.100 -0.150 0.000 0.791 305 G HN 1.480 nan 8.290 nan 0.000 0.502 306 C N 0.148 119.389 119.300 -0.098 0.000 2.514 306 C HA 0.716 5.176 4.460 0.000 0.000 0.392 306 C C 0.986 175.947 174.990 -0.048 0.000 1.294 306 C CA -0.170 58.808 59.018 -0.067 0.000 1.957 306 C CB 1.051 28.752 27.740 -0.066 0.000 2.541 306 C HN 0.600 nan 8.230 nan 0.000 0.569 307 K N 1.791 122.171 120.400 -0.033 0.000 3.429 307 K HA 0.393 4.713 4.320 0.000 0.000 0.166 307 K C 0.105 176.695 176.600 -0.017 0.000 1.079 307 K CA 0.272 56.545 56.287 -0.023 0.000 0.750 307 K CB -0.029 32.459 32.500 -0.019 0.000 0.883 307 K HN 1.178 nan 8.250 nan 0.000 0.549 308 G N 0.224 109.014 108.800 -0.017 0.000 2.244 308 G HA2 0.105 4.066 3.960 0.000 0.000 0.163 308 G HA3 0.105 4.066 3.960 0.000 0.000 0.163 308 G C 0.574 175.466 174.900 -0.013 0.000 1.064 308 G CA -0.178 44.914 45.100 -0.013 0.000 0.757 308 G HN 1.007 nan 8.290 nan 0.000 0.484 309 G N -1.331 107.459 108.800 -0.016 0.000 2.179 309 G HA2 0.084 4.044 3.960 0.000 0.000 0.260 309 G HA3 0.084 4.044 3.960 0.000 0.000 0.260 309 G C 0.460 175.349 174.900 -0.017 0.000 0.977 309 G CA 1.304 46.395 45.100 -0.016 0.000 0.641 309 G HN 2.117 nan 8.290 nan 0.000 0.533 310 S N -1.275 114.413 115.700 -0.020 0.000 2.548 310 S HA 0.682 5.152 4.470 0.000 0.000 0.286 310 S C -0.158 174.423 174.600 -0.031 0.000 1.098 310 S CA 0.005 58.193 58.200 -0.021 0.000 0.930 310 S CB 1.451 64.643 63.200 -0.014 0.000 1.070 310 S HN 0.824 nan 8.310 nan 0.000 0.480 311 C N 4.667 123.945 119.300 -0.038 0.000 2.382 311 C HA 0.495 4.956 4.460 0.000 0.000 0.327 311 C C 1.863 176.821 174.990 -0.054 0.000 1.250 311 C CA -0.716 58.267 59.018 -0.059 0.000 1.707 311 C CB 0.312 28.006 27.740 -0.076 0.000 2.272 311 C HN 1.010 nan 8.230 nan 0.000 0.506 312 L N 1.774 122.959 121.223 -0.064 0.000 2.093 312 L HA 0.087 4.427 4.340 0.000 0.000 0.208 312 L C 0.375 177.189 176.870 -0.093 0.000 1.085 312 L CA 1.475 56.296 54.840 -0.032 0.000 0.755 312 L CB -0.042 42.020 42.059 0.005 0.000 0.904 312 L HN 0.613 nan 8.230 nan 0.000 0.435 313 I N 0.160 120.613 120.570 -0.196 0.000 2.390 313 I HA 0.264 4.435 4.170 0.000 0.000 0.283 313 I C -2.304 173.718 176.117 -0.158 0.000 1.016 313 I CA -2.046 59.099 61.300 -0.259 0.000 1.151 313 I CB 1.423 39.154 38.000 -0.448 0.000 1.293 313 I HN -0.240 nan 8.210 nan 0.000 0.458 314 P HA 0.124 nan 4.420 nan 0.000 0.269 314 P C -2.437 174.836 177.300 -0.046 0.000 1.215 314 P CA -0.895 62.170 63.100 -0.058 0.000 0.780 314 P CB -0.057 31.622 31.700 -0.035 0.000 0.898 315 P HA 0.011 nan 4.420 nan 0.000 0.267 315 P C -0.107 177.192 177.300 -0.002 0.000 1.200 315 P CA 0.950 64.042 63.100 -0.013 0.000 0.772 315 P CB 0.006 31.699 31.700 -0.012 0.000 0.855 316 A N 1.152 123.979 122.820 0.012 0.000 2.783 316 A HA -0.184 4.136 4.320 0.000 0.000 0.292 316 A C 0.467 178.061 177.584 0.016 0.000 1.495 316 A CA 0.839 52.885 52.037 0.016 0.000 0.787 316 A CB -2.475 16.531 19.000 0.010 0.000 1.017 316 A HN 0.388 nan 8.150 nan 0.000 0.516 317 S N -0.778 114.932 115.700 0.017 0.000 2.525 317 S HA 0.507 4.978 4.470 0.000 0.000 0.278 317 S C 0.507 175.129 174.600 0.037 0.000 1.234 317 S CA -0.296 57.912 58.200 0.014 0.000 1.058 317 S CB 1.664 64.854 63.200 -0.017 0.000 0.983 317 S HN 0.741 nan 8.310 nan 0.000 0.495 318 V N 4.629 124.569 119.914 0.044 0.000 2.583 318 V HA 0.307 4.427 4.120 0.000 0.000 0.287 318 V C -0.024 176.128 176.094 0.096 0.000 1.051 318 V CA -0.291 62.050 62.300 0.068 0.000 1.010 318 V CB 0.635 32.492 31.823 0.057 0.000 0.988 318 V HN 0.655 nan 8.190 nan 0.000 0.478 319 L N 5.811 127.128 121.223 0.156 0.000 2.334 319 L HA 0.602 4.942 4.340 0.000 0.000 0.276 319 L C -0.658 176.344 176.870 0.220 0.000 1.014 319 L CA -0.575 54.392 54.840 0.211 0.000 0.815 319 L CB 1.701 43.973 42.059 0.356 0.000 1.268 319 L HN 0.392 nan 8.230 nan 0.000 0.428 320 L N 3.068 124.352 121.223 0.103 0.000 2.305 320 L HA 0.521 4.862 4.340 0.000 0.000 0.284 320 L C -1.100 175.753 176.870 -0.028 0.000 1.013 320 L CA -0.185 54.710 54.840 0.092 0.000 0.819 320 L CB 1.355 43.444 42.059 0.050 0.000 1.227 320 L HN 0.380 nan 8.230 nan 0.000 0.417 321 F N 0.889 120.943 119.950 0.172 0.000 2.520 321 F HA 0.328 4.855 4.527 0.000 0.000 0.322 321 F C -0.130 175.731 175.800 0.102 0.000 1.103 321 F CA -0.673 57.429 58.000 0.169 0.000 0.926 321 F CB 2.075 41.194 39.000 0.197 0.000 1.154 321 F HN 0.353 nan 8.300 nan 0.000 0.453 322 D N 3.406 123.999 120.400 0.321 0.000 2.392 322 D HA 0.483 5.123 4.640 0.000 0.000 0.228 322 D C -0.755 175.690 176.300 0.242 0.000 1.074 322 D CA 0.027 54.159 54.000 0.221 0.000 0.838 322 D CB 0.971 41.876 40.800 0.175 0.000 1.067 322 D HN 0.258 nan 8.370 nan 0.000 0.511 323 I N 2.475 123.118 120.570 0.122 0.000 2.354 323 I HA 0.252 4.422 4.170 0.000 0.000 0.292 323 I C 0.029 176.209 176.117 0.105 0.000 0.989 323 I CA -0.625 60.697 61.300 0.038 0.000 1.188 323 I CB 1.585 39.407 38.000 -0.296 0.000 1.342 323 I HN 0.170 nan 8.210 nan 0.000 0.457 324 E N 6.102 126.414 120.200 0.187 0.000 2.102 324 E HA 0.160 4.510 4.350 0.000 0.000 0.263 324 E C -1.121 175.629 176.600 0.250 0.000 0.894 324 E CA -0.495 56.033 56.400 0.214 0.000 0.746 324 E CB 1.390 31.245 29.700 0.259 0.000 1.129 324 E HN 0.501 nan 8.360 nan 0.000 0.416 325 Y N 5.978 126.305 120.300 0.045 0.000 2.613 325 Y HA 0.041 4.592 4.550 0.000 0.000 0.354 325 Y C 0.706 176.621 175.900 0.023 0.000 1.063 325 Y CA -0.833 57.277 58.100 0.018 0.000 1.384 325 Y CB 0.339 38.776 38.460 -0.039 0.000 1.199 325 Y HN 0.571 nan 8.280 nan 0.000 0.517 326 I N 4.778 125.434 120.570 0.143 0.000 2.286 326 I HA 0.015 4.185 4.170 0.000 0.000 0.245 326 I C 1.412 177.408 176.117 -0.201 0.000 1.104 326 I CA 1.778 63.081 61.300 0.005 0.000 1.397 326 I CB -1.316 36.743 38.000 0.100 0.000 1.072 326 I HN 0.845 nan 8.210 nan 0.000 0.417 327 G N 0.179 108.843 108.800 -0.226 0.000 2.320 327 G HA2 -0.016 3.944 3.960 0.000 0.000 0.274 327 G HA3 -0.016 3.944 3.960 0.000 0.000 0.274 327 G C -0.692 174.207 174.900 -0.002 0.000 1.324 327 G CA -0.876 44.052 45.100 -0.287 0.000 0.957 327 G HN 0.008 nan 8.290 nan 0.000 0.481 328 K N 0.382 120.772 120.400 -0.017 0.000 2.380 328 K HA 0.506 4.826 4.320 0.000 0.000 0.267 328 K C 0.647 177.254 176.600 0.012 0.000 0.990 328 K CA 1.154 57.448 56.287 0.012 0.000 0.946 328 K CB 0.796 33.294 32.500 -0.004 0.000 0.937 328 K HN 2.270 nan 8.250 nan 0.000 0.491 329 A N 0.000 122.823 122.820 0.004 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 52.042 52.037 0.008 0.000 0.836 329 A CB 0.000 19.009 19.000 0.015 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486