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 3fw2_1_D DATA FIRST_RESID 213 DATA SEQUENCE AKSEIGKYAP FFSLPNAKGE KITRSSDAFK QKSLLINFWA SWNDSISQKQ DATA SEQUENCE SNSELREIYK KYKKNKYIGX LGISLDVDKQ QWKDAIKRDT LDWEQVCDFG DATA SEQUENCE GLNSEVAKQY SIYKIPANIL LSSDGKILAK NLRGEELKKK IENIVEEA 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 213 A HA 0.000 nan 4.320 nan 0.000 0.244 213 A C 0.000 177.570 177.584 -0.023 0.000 1.274 213 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 213 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 214 K N 0.677 121.052 120.400 -0.042 0.000 2.374 214 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 214 K C 0.487 177.024 176.600 -0.105 0.000 1.040 214 K CA 0.924 57.176 56.287 -0.058 0.000 1.085 214 K CB 0.464 32.929 32.500 -0.059 0.000 0.873 214 K HN 0.511 nan 8.250 nan 0.000 0.539 215 S N -0.096 115.535 115.700 -0.114 0.000 2.751 215 S HA 0.182 4.652 4.470 -0.000 0.000 0.247 215 S C -0.445 174.123 174.600 -0.054 0.000 1.103 215 S CA -0.684 57.430 58.200 -0.144 0.000 1.090 215 S CB 0.380 63.444 63.200 -0.226 0.000 0.928 215 S HN 0.089 nan 8.310 nan 0.000 0.502 216 E N 1.901 122.077 120.200 -0.039 0.000 2.414 216 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 216 E C -0.151 176.434 176.600 -0.026 0.000 1.000 216 E CA -0.138 56.248 56.400 -0.022 0.000 0.914 216 E CB 0.265 29.953 29.700 -0.019 0.000 0.948 216 E HN 0.539 nan 8.360 nan 0.000 0.444 217 I N 4.148 124.709 120.570 -0.016 0.000 2.752 217 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 217 I C 1.631 177.720 176.117 -0.046 0.000 1.197 217 I CA 1.644 62.929 61.300 -0.025 0.000 1.432 217 I CB 0.219 38.212 38.000 -0.011 0.000 1.359 217 I HN 0.900 nan 8.210 nan 0.000 0.571 218 G N 4.309 113.060 108.800 -0.080 0.000 2.258 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 218 G C 0.404 175.205 174.900 -0.166 0.000 1.006 218 G CA -0.398 44.636 45.100 -0.110 0.000 0.620 218 G HN 0.457 nan 8.290 nan 0.000 0.511 219 K N -0.017 120.306 120.400 -0.129 0.000 2.098 219 K HA 0.605 4.925 4.320 -0.000 0.000 0.244 219 K C -0.109 176.368 176.600 -0.205 0.000 1.014 219 K CA -0.750 55.473 56.287 -0.108 0.000 0.917 219 K CB 0.336 32.826 32.500 -0.017 0.000 1.072 219 K HN 0.212 nan 8.250 nan 0.000 0.477 220 Y N 0.080 120.391 120.300 0.018 0.000 2.304 220 Y HA 0.249 4.800 4.550 -0.000 0.000 0.327 220 Y C 0.830 176.750 175.900 0.032 0.000 1.209 220 Y CA -0.383 57.737 58.100 0.034 0.000 1.299 220 Y CB 0.870 39.352 38.460 0.036 0.000 1.249 220 Y HN 0.560 nan 8.280 nan 0.000 0.519 221 A N 5.012 127.946 122.820 0.190 0.000 2.477 221 A HA 0.337 4.657 4.320 -0.000 0.000 0.246 221 A C -2.348 175.326 177.584 0.150 0.000 1.078 221 A CA -1.388 50.741 52.037 0.153 0.000 0.770 221 A CB -0.583 18.606 19.000 0.315 0.000 1.011 221 A HN 0.512 nan 8.150 nan 0.000 0.494 222 P HA 0.057 nan 4.420 nan 0.000 0.265 222 P C -0.185 177.305 177.300 0.317 0.000 1.187 222 P CA 0.102 63.259 63.100 0.094 0.000 0.766 222 P CB 0.155 31.796 31.700 -0.099 0.000 0.820 223 F N 4.901 124.937 119.950 0.144 0.000 2.563 223 F HA 0.321 4.848 4.527 -0.000 0.000 0.363 223 F C -0.146 175.792 175.800 0.230 0.000 1.123 223 F CA 0.375 58.431 58.000 0.092 0.000 1.307 223 F CB -0.086 38.934 39.000 0.034 0.000 1.115 223 F HN 0.252 nan 8.300 nan 0.000 0.592 224 F N 2.360 121.777 119.950 -0.888 0.000 2.645 224 F HA 0.630 5.157 4.527 -0.000 0.000 0.310 224 F C -1.195 174.037 175.800 -0.947 0.000 1.102 224 F CA -1.252 56.340 58.000 -0.680 0.000 0.952 224 F CB 1.366 40.234 39.000 -0.220 0.000 1.326 224 F HN 0.353 nan 8.300 nan 0.000 0.456 225 S N 2.867 118.416 115.700 -0.252 0.000 2.737 225 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 225 S C -1.763 172.875 174.600 0.064 0.000 1.150 225 S CA -0.403 57.740 58.200 -0.095 0.000 1.077 225 S CB 0.334 63.545 63.200 0.018 0.000 1.075 225 S HN 0.761 nan 8.310 nan 0.000 0.476 226 L N 5.648 126.935 121.223 0.107 0.000 2.401 226 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 226 L C -2.407 174.470 176.870 0.013 0.000 0.991 226 L CA -2.407 52.442 54.840 0.015 0.000 0.818 226 L CB 2.870 44.897 42.059 -0.054 0.000 1.321 226 L HN 0.422 nan 8.230 nan 0.000 0.413 227 P HA 0.137 nan 4.420 nan 0.000 0.280 227 P C -1.217 176.122 177.300 0.065 0.000 1.244 227 P CA -0.451 62.662 63.100 0.022 0.000 0.784 227 P CB 0.809 32.523 31.700 0.025 0.000 0.913 228 N N 2.038 120.826 118.700 0.148 0.000 2.322 228 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 228 N C 1.193 176.913 175.510 0.351 0.000 1.286 228 N CA -0.241 52.962 53.050 0.255 0.000 0.948 228 N CB -0.737 37.852 38.487 0.169 0.000 1.164 228 N HN 0.314 nan 8.380 nan 0.000 0.551 229 A N -0.779 122.246 122.820 0.341 0.000 2.067 229 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 229 A C 1.637 179.347 177.584 0.210 0.000 1.158 229 A CA 1.092 53.322 52.037 0.321 0.000 0.661 229 A CB -0.591 18.415 19.000 0.010 0.000 0.801 229 A HN 0.720 nan 8.150 nan 0.000 0.452 230 K N -1.427 119.057 120.400 0.141 0.000 2.404 230 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 230 K C 1.019 177.683 176.600 0.106 0.000 1.023 230 K CA 0.445 56.792 56.287 0.099 0.000 1.094 230 K CB 0.044 32.580 32.500 0.060 0.000 0.841 230 K HN 0.591 nan 8.250 nan 0.000 0.523 231 G N 1.879 110.762 108.800 0.138 0.000 2.159 231 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 231 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 231 G C -0.492 174.460 174.900 0.088 0.000 0.977 231 G CA -0.040 45.131 45.100 0.118 0.000 0.652 231 G HN 0.409 nan 8.290 nan 0.000 0.531 232 E N 1.176 121.425 120.200 0.082 0.000 2.316 232 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 232 E C 0.247 176.889 176.600 0.071 0.000 1.029 232 E CA -0.290 56.149 56.400 0.065 0.000 0.871 232 E CB 0.701 30.431 29.700 0.051 0.000 1.022 232 E HN 0.051 nan 8.360 nan 0.000 0.418 233 K N 3.186 123.625 120.400 0.065 0.000 2.339 233 K HA 0.254 4.574 4.320 -0.000 0.000 0.286 233 K C -0.152 176.494 176.600 0.077 0.000 1.050 233 K CA -0.282 56.047 56.287 0.070 0.000 0.956 233 K CB 0.683 33.225 32.500 0.070 0.000 0.990 233 K HN 0.417 nan 8.250 nan 0.000 0.475 234 I N 2.715 123.348 120.570 0.106 0.000 2.404 234 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 234 I C 0.867 177.078 176.117 0.157 0.000 0.992 234 I CA -0.457 60.934 61.300 0.152 0.000 1.149 234 I CB 1.414 39.550 38.000 0.227 0.000 1.315 234 I HN 0.623 nan 8.210 nan 0.000 0.446 235 T N 2.370 116.974 114.554 0.084 0.000 2.888 235 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 235 T C 1.022 175.708 174.700 -0.023 0.000 1.063 235 T CA -0.867 61.113 62.100 -0.200 0.000 1.010 235 T CB 1.806 70.544 68.868 -0.216 0.000 1.214 235 T HN 0.715 nan 8.240 nan 0.000 0.533 236 R N 0.369 120.693 120.500 -0.294 0.000 2.241 236 R HA 0.062 4.402 4.340 -0.000 0.000 0.224 236 R C 1.177 177.565 176.300 0.147 0.000 1.101 236 R CA 1.305 57.414 56.100 0.015 0.000 0.995 236 R CB -0.503 29.769 30.300 -0.047 0.000 0.870 236 R HN 0.408 nan 8.270 nan 0.000 0.463 237 S N 0.433 116.185 115.700 0.086 0.000 2.557 237 S HA 0.158 4.628 4.470 -0.000 0.000 0.223 237 S C -0.089 174.568 174.600 0.096 0.000 0.969 237 S CA -0.472 57.790 58.200 0.102 0.000 0.927 237 S CB 0.567 63.808 63.200 0.068 0.000 0.806 237 S HN 0.251 nan 8.310 nan 0.000 0.489 238 S N 2.642 118.411 115.700 0.116 0.000 2.569 238 S HA 0.008 4.478 4.470 -0.000 0.000 0.274 238 S C 0.943 175.522 174.600 -0.035 0.000 1.353 238 S CA -0.306 57.910 58.200 0.026 0.000 1.023 238 S CB 0.282 63.473 63.200 -0.014 0.000 0.876 238 S HN 0.320 nan 8.310 nan 0.000 0.540 239 D N 1.946 122.303 120.400 -0.073 0.000 2.158 239 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 239 D C 1.936 178.164 176.300 -0.120 0.000 0.995 239 D CA 1.487 55.446 54.000 -0.069 0.000 0.846 239 D CB -0.377 40.387 40.800 -0.061 0.000 0.941 239 D HN 0.603 nan 8.370 nan 0.000 0.456 240 A N -0.503 122.141 122.820 -0.292 0.000 2.121 240 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 240 A C 1.274 178.714 177.584 -0.239 0.000 1.154 240 A CA 0.798 52.610 52.037 -0.374 0.000 0.679 240 A CB -0.366 18.242 19.000 -0.652 0.000 0.795 240 A HN 0.154 nan 8.150 nan 0.000 0.458 241 F N -0.603 119.373 119.950 0.044 0.000 2.706 241 F HA 0.303 4.830 4.527 -0.000 0.000 0.308 241 F C 0.656 176.480 175.800 0.039 0.000 1.095 241 F CA -0.878 57.150 58.000 0.047 0.000 1.244 241 F CB -0.147 38.890 39.000 0.061 0.000 1.063 241 F HN -0.093 nan 8.300 nan 0.000 0.582 242 K N 1.625 122.127 120.400 0.170 0.000 2.511 242 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 242 K C 0.568 177.229 176.600 0.102 0.000 1.008 242 K CA 0.643 56.999 56.287 0.115 0.000 1.050 242 K CB -0.007 32.531 32.500 0.064 0.000 0.889 242 K HN 0.248 nan 8.250 nan 0.000 0.484 243 Q N -0.086 119.775 119.800 0.101 0.000 2.452 243 Q HA -0.263 4.077 4.340 -0.000 0.000 0.248 243 Q C -0.983 175.086 176.000 0.115 0.000 0.874 243 Q CA 1.221 57.082 55.803 0.097 0.000 1.208 243 Q CB -0.979 27.805 28.738 0.077 0.000 1.569 243 Q HN 0.498 nan 8.270 nan 0.000 0.579 244 K N -0.031 120.444 120.400 0.125 0.000 2.259 244 K HA 0.598 4.918 4.320 -0.000 0.000 0.249 244 K C -0.188 176.474 176.600 0.103 0.000 0.942 244 K CA -0.701 55.663 56.287 0.127 0.000 0.816 244 K CB 1.804 34.387 32.500 0.138 0.000 1.155 244 K HN -0.088 nan 8.250 nan 0.000 0.428 245 S N 1.103 116.853 115.700 0.083 0.000 2.584 245 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 245 S C -0.588 174.008 174.600 -0.008 0.000 1.346 245 S CA -0.387 57.834 58.200 0.035 0.000 1.018 245 S CB 0.264 63.472 63.200 0.014 0.000 0.899 245 S HN 0.376 nan 8.310 nan 0.000 0.542 246 L N 2.552 123.744 121.223 -0.051 0.000 2.476 246 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 246 L C -1.486 175.301 176.870 -0.138 0.000 0.965 246 L CA -0.571 54.183 54.840 -0.144 0.000 0.845 246 L CB 1.620 43.556 42.059 -0.204 0.000 1.259 246 L HN 0.553 nan 8.230 nan 0.000 0.403 247 L N 6.484 127.603 121.223 -0.175 0.000 2.255 247 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 247 L C -0.930 175.812 176.870 -0.215 0.000 1.046 247 L CA 0.222 54.962 54.840 -0.166 0.000 0.816 247 L CB 0.573 42.526 42.059 -0.177 0.000 1.197 247 L HN 0.544 nan 8.230 nan 0.000 0.427 248 I N 6.266 126.714 120.570 -0.204 0.000 2.354 248 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 248 I C -0.391 175.548 176.117 -0.298 0.000 0.989 248 I CA -0.592 60.513 61.300 -0.324 0.000 1.188 248 I CB 1.275 39.000 38.000 -0.459 0.000 1.342 248 I HN 0.677 nan 8.210 nan 0.000 0.457 249 N N 6.375 124.909 118.700 -0.277 0.000 2.361 249 N HA 0.460 5.200 4.740 -0.000 0.000 0.302 249 N C -1.580 173.810 175.510 -0.200 0.000 1.074 249 N CA -0.480 52.496 53.050 -0.122 0.000 0.850 249 N CB 2.090 40.584 38.487 0.011 0.000 1.228 249 N HN 0.233 nan 8.380 nan 0.000 0.491 250 F N 1.391 121.382 119.950 0.069 0.000 2.469 250 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 250 F C 0.120 176.017 175.800 0.160 0.000 1.103 250 F CA -0.573 57.460 58.000 0.055 0.000 0.979 250 F CB 1.345 40.291 39.000 -0.090 0.000 1.137 250 F HN 0.560 nan 8.300 nan 0.000 0.463 251 W N 1.370 122.675 121.300 0.009 0.000 2.895 251 W HA 0.855 5.515 4.660 0.000 0.000 0.377 251 W C -2.220 174.166 176.519 -0.222 0.000 1.191 251 W CA -1.832 55.453 57.345 -0.100 0.000 1.179 251 W CB 1.136 30.557 29.460 -0.064 0.000 1.469 251 W HN 0.793 nan 8.180 nan 0.000 0.577 252 A N 0.612 123.121 122.820 -0.519 0.000 2.574 252 A HA 0.503 4.823 4.320 -0.000 0.000 0.297 252 A C 0.575 177.798 177.584 -0.602 0.000 1.062 252 A CA 0.137 51.559 52.037 -1.025 0.000 0.686 252 A CB 1.234 19.287 19.000 -1.578 0.000 1.285 252 A HN 1.248 nan 8.150 nan 0.000 0.403 253 S N 1.006 116.422 115.700 -0.473 0.000 2.400 253 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 253 S C 1.562 176.194 174.600 0.052 0.000 1.025 253 S CA 1.776 59.995 58.200 0.031 0.000 0.993 253 S CB -0.676 62.612 63.200 0.147 0.000 0.808 253 S HN 1.176 nan 8.310 nan 0.000 0.478 254 W N 1.765 123.103 121.300 0.063 0.000 2.519 254 W HA 0.196 4.856 4.660 0.000 0.000 0.266 254 W C 0.943 177.502 176.519 0.066 0.000 1.253 254 W CA 0.231 57.608 57.345 0.054 0.000 1.274 254 W CB -0.890 28.584 29.460 0.022 0.000 1.114 254 W HN 0.357 nan 8.180 nan 0.000 0.596 255 N N 2.474 121.153 118.700 -0.035 0.000 3.298 255 N HA -0.045 4.695 4.740 -0.000 0.000 0.292 255 N C -0.811 174.740 175.510 0.068 0.000 1.271 255 N CA -0.028 53.049 53.050 0.045 0.000 1.184 255 N CB -0.205 38.140 38.487 -0.236 0.000 1.452 255 N HN -0.176 nan 8.380 nan 0.000 0.534 256 D N 1.437 121.907 120.400 0.117 0.000 3.057 256 D HA 0.036 4.676 4.640 -0.000 0.000 0.246 256 D C 0.113 176.463 176.300 0.083 0.000 1.238 256 D CA -0.174 53.885 54.000 0.098 0.000 0.949 256 D CB -0.046 40.815 40.800 0.101 0.000 1.086 256 D HN 0.409 nan 8.370 nan 0.000 0.487 257 S N -0.121 115.626 115.700 0.078 0.000 2.707 257 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 257 S C 1.725 176.357 174.600 0.054 0.000 1.179 257 S CA -0.877 57.365 58.200 0.071 0.000 0.992 257 S CB 1.243 64.489 63.200 0.076 0.000 1.030 257 S HN 0.279 nan 8.310 nan 0.000 0.554 258 I N 0.833 121.431 120.570 0.048 0.000 2.208 258 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 258 I C 2.218 178.357 176.117 0.036 0.000 1.097 258 I CA 1.637 62.960 61.300 0.038 0.000 1.363 258 I CB -0.439 37.582 38.000 0.036 0.000 1.051 258 I HN 0.786 nan 8.210 nan 0.000 0.413 259 S N 0.071 115.796 115.700 0.041 0.000 2.368 259 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 259 S C 1.761 176.382 174.600 0.036 0.000 1.030 259 S CA 1.408 59.631 58.200 0.038 0.000 0.999 259 S CB -0.245 62.980 63.200 0.042 0.000 0.844 259 S HN 0.455 nan 8.310 nan 0.000 0.459 260 Q N 1.575 121.401 119.800 0.042 0.000 2.079 260 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 260 Q C 1.849 177.865 176.000 0.025 0.000 0.974 260 Q CA 1.549 57.378 55.803 0.043 0.000 0.840 260 Q CB -0.195 28.580 28.738 0.062 0.000 0.898 260 Q HN 0.413 nan 8.270 nan 0.000 0.430 261 K N -0.365 120.050 120.400 0.025 0.000 2.103 261 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 261 K C 2.107 178.714 176.600 0.012 0.000 1.048 261 K CA 1.539 57.835 56.287 0.014 0.000 0.930 261 K CB -0.079 32.432 32.500 0.019 0.000 0.716 261 K HN 0.196 nan 8.250 nan 0.000 0.444 262 Q N 0.840 120.650 119.800 0.016 0.000 2.049 262 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 262 Q C 2.117 178.122 176.000 0.009 0.000 0.971 262 Q CA 1.979 57.789 55.803 0.013 0.000 0.833 262 Q CB -0.410 28.337 28.738 0.016 0.000 0.896 262 Q HN 0.129 nan 8.270 nan 0.000 0.434 263 S N -0.062 115.645 115.700 0.011 0.000 2.365 263 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 263 S C 1.678 176.279 174.600 0.001 0.000 1.039 263 S CA 1.643 59.846 58.200 0.006 0.000 1.033 263 S CB -0.493 62.718 63.200 0.018 0.000 0.887 263 S HN 0.557 nan 8.310 nan 0.000 0.447 264 N N 1.143 119.847 118.700 0.007 0.000 2.149 264 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 264 N C 1.950 177.487 175.510 0.045 0.000 1.019 264 N CA 1.406 54.474 53.050 0.029 0.000 0.857 264 N CB -0.819 37.656 38.487 -0.021 0.000 0.997 264 N HN 0.359 nan 8.380 nan 0.000 0.426 265 S N 0.935 116.647 115.700 0.019 0.000 2.356 265 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 265 S C 1.743 176.347 174.600 0.007 0.000 1.032 265 S CA 0.980 59.191 58.200 0.019 0.000 1.005 265 S CB -0.170 63.037 63.200 0.011 0.000 0.867 265 S HN 0.434 nan 8.310 nan 0.000 0.449 266 E N 0.872 121.066 120.200 -0.009 0.000 2.077 266 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 266 E C 2.049 178.606 176.600 -0.072 0.000 0.989 266 E CA 0.938 57.321 56.400 -0.028 0.000 0.800 266 E CB -0.285 29.398 29.700 -0.029 0.000 0.746 266 E HN 0.408 nan 8.360 nan 0.000 0.452 267 L N 0.458 121.611 121.223 -0.118 0.000 2.093 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 267 L C 2.572 179.236 176.870 -0.343 0.000 1.085 267 L CA 1.000 55.641 54.840 -0.332 0.000 0.755 267 L CB -0.321 41.468 42.059 -0.451 0.000 0.904 267 L HN 0.044 nan 8.230 nan 0.000 0.435 268 R N -0.029 120.440 120.500 -0.052 0.000 2.096 268 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 268 R C 2.184 178.533 176.300 0.082 0.000 1.127 268 R CA 1.334 57.514 56.100 0.133 0.000 0.968 268 R CB -0.223 30.185 30.300 0.181 0.000 0.861 268 R HN 0.446 nan 8.270 nan 0.000 0.440 269 E N 0.435 120.647 120.200 0.019 0.000 2.077 269 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 269 E C 1.999 178.601 176.600 0.002 0.000 0.989 269 E CA 1.051 57.455 56.400 0.006 0.000 0.800 269 E CB -0.029 29.669 29.700 -0.003 0.000 0.746 269 E HN 0.314 nan 8.360 nan 0.000 0.452 270 I N 0.069 120.640 120.570 0.002 0.000 2.252 270 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 270 I C 2.331 178.517 176.117 0.114 0.000 1.102 270 I CA 0.862 62.215 61.300 0.089 0.000 1.385 270 I CB -0.233 37.774 38.000 0.010 0.000 1.064 270 I HN 0.142 nan 8.210 nan 0.000 0.414 271 Y N 1.968 122.192 120.300 -0.128 0.000 2.181 271 Y HA -0.309 4.241 4.550 -0.000 0.000 0.288 271 Y C 2.580 178.484 175.900 0.007 0.000 1.146 271 Y CA 1.837 59.902 58.100 -0.059 0.000 1.164 271 Y CB -0.309 38.131 38.460 -0.034 0.000 0.982 271 Y HN 0.004 nan 8.280 nan 0.000 0.515 272 K N 0.392 120.768 120.400 -0.040 0.000 2.063 272 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 272 K C 2.319 178.787 176.600 -0.219 0.000 1.048 272 K CA 2.093 58.300 56.287 -0.133 0.000 0.928 272 K CB -0.248 32.228 32.500 -0.040 0.000 0.713 272 K HN 0.305 nan 8.250 nan 0.000 0.442 273 K N -0.984 119.268 120.400 -0.246 0.000 2.116 273 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 273 K C 0.665 176.936 176.600 -0.548 0.000 1.052 273 K CA 1.147 57.157 56.287 -0.462 0.000 0.952 273 K CB 0.156 32.246 32.500 -0.683 0.000 0.729 273 K HN 0.188 nan 8.250 nan 0.000 0.446 274 Y N 0.721 120.948 120.300 -0.121 0.000 2.612 274 Y HA 0.173 4.723 4.550 -0.000 0.000 0.250 274 Y C 1.098 176.919 175.900 -0.131 0.000 1.175 274 Y CA -0.498 57.546 58.100 -0.094 0.000 1.205 274 Y CB 0.504 38.935 38.460 -0.049 0.000 1.201 274 Y HN 0.041 nan 8.280 nan 0.000 0.532 275 K N 0.616 120.905 120.400 -0.186 0.000 2.152 275 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 275 K C 0.817 177.367 176.600 -0.082 0.000 1.048 275 K CA 1.624 57.736 56.287 -0.291 0.000 0.933 275 K CB -0.164 31.871 32.500 -0.775 0.000 0.721 275 K HN 0.165 nan 8.250 nan 0.000 0.447 276 K N 1.118 121.477 120.400 -0.068 0.000 2.437 276 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 276 K C -0.207 176.383 176.600 -0.015 0.000 1.026 276 K CA -0.346 55.920 56.287 -0.034 0.000 1.153 276 K CB 0.286 32.756 32.500 -0.049 0.000 0.863 276 K HN 0.183 nan 8.250 nan 0.000 0.502 277 N N 2.080 120.796 118.700 0.026 0.000 2.529 277 N HA -0.011 4.729 4.740 -0.000 0.000 0.278 277 N C 0.505 175.963 175.510 -0.087 0.000 1.146 277 N CA 0.118 53.184 53.050 0.027 0.000 0.980 277 N CB 0.944 39.530 38.487 0.164 0.000 1.124 277 N HN 0.174 nan 8.380 nan 0.000 0.458 278 K N 2.288 122.515 120.400 -0.287 0.000 2.487 278 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 278 K C 0.157 176.358 176.600 -0.667 0.000 1.027 278 K CA 0.984 56.965 56.287 -0.510 0.000 1.054 278 K CB 0.099 32.210 32.500 -0.649 0.000 0.824 278 K HN 0.503 nan 8.250 nan 0.000 0.510 279 Y N 0.333 120.654 120.300 0.035 0.000 2.430 279 Y HA 0.361 4.911 4.550 0.000 0.000 0.248 279 Y C 0.068 175.965 175.900 -0.005 0.000 1.108 279 Y CA -1.113 56.996 58.100 0.014 0.000 1.264 279 Y CB 0.821 39.279 38.460 -0.005 0.000 1.172 279 Y HN 0.040 nan 8.280 nan 0.000 0.520 280 I N -0.221 120.396 120.570 0.079 0.000 2.656 280 I HA 0.759 4.929 4.170 -0.000 0.000 0.292 280 I C -0.116 176.037 176.117 0.061 0.000 1.144 280 I CA -0.711 60.602 61.300 0.022 0.000 1.038 280 I CB 1.513 39.454 38.000 -0.099 0.000 1.244 280 I HN 0.037 nan 8.210 nan 0.000 0.420 284 G N 5.076 114.016 108.800 0.234 0.000 2.322 284 G HA2 0.644 4.604 3.960 -0.000 0.000 0.309 284 G HA3 0.644 4.604 3.960 -0.000 0.000 0.309 284 G C -0.797 174.169 174.900 0.110 0.000 1.121 284 G CA -0.393 44.831 45.100 0.207 0.000 0.886 284 G HN 0.589 nan 8.290 nan 0.000 0.447 285 I N 1.902 122.410 120.570 -0.103 0.000 2.362 285 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 285 I C 0.379 176.360 176.117 -0.227 0.000 0.994 285 I CA -0.529 60.613 61.300 -0.264 0.000 1.158 285 I CB 1.935 39.556 38.000 -0.630 0.000 1.315 285 I HN 0.449 nan 8.210 nan 0.000 0.451 286 S N 6.045 121.499 115.700 -0.410 0.000 2.578 286 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 286 S C 0.459 174.696 174.600 -0.605 0.000 1.195 286 S CA -0.601 57.087 58.200 -0.854 0.000 1.050 286 S CB 0.946 63.460 63.200 -1.142 0.000 1.012 286 S HN 0.594 nan 8.310 nan 0.000 0.511 287 L N 2.876 123.786 121.223 -0.521 0.000 2.741 287 L HA 0.305 4.645 4.340 -0.000 0.000 0.237 287 L C 0.344 177.113 176.870 -0.168 0.000 1.178 287 L CA -0.248 54.425 54.840 -0.278 0.000 0.973 287 L CB -0.216 41.766 42.059 -0.129 0.000 1.255 287 L HN 0.583 nan 8.230 nan 0.000 0.498 288 D N 0.709 120.914 120.400 -0.325 0.000 2.400 288 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 288 D C 1.127 177.469 176.300 0.070 0.000 1.157 288 D CA 0.375 54.344 54.000 -0.053 0.000 0.889 288 D CB 2.509 43.235 40.800 -0.123 0.000 1.199 288 D HN 0.017 nan 8.370 nan 0.000 0.436 289 V N -1.754 118.275 119.914 0.191 0.000 3.645 289 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 289 V C 0.333 176.509 176.094 0.136 0.000 1.356 289 V CA 0.049 62.462 62.300 0.188 0.000 1.051 289 V CB 0.673 32.557 31.823 0.102 0.000 0.828 289 V HN 0.323 nan 8.190 nan 0.000 0.441 290 D N 1.199 121.671 120.400 0.120 0.000 2.381 290 D HA 0.253 4.893 4.640 -0.000 0.000 0.235 290 D C 0.817 177.125 176.300 0.014 0.000 1.068 290 D CA -0.336 53.665 54.000 0.003 0.000 0.832 290 D CB 2.287 43.122 40.800 0.057 0.000 1.101 290 D HN 0.199 nan 8.370 nan 0.000 0.515 291 K N 2.554 122.779 120.400 -0.292 0.000 2.148 291 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 291 K C 1.422 178.132 176.600 0.183 0.000 1.050 291 K CA 1.177 57.385 56.287 -0.131 0.000 0.942 291 K CB 0.358 32.553 32.500 -0.508 0.000 0.724 291 K HN 0.345 nan 8.250 nan 0.000 0.446 292 Q N 0.386 120.223 119.800 0.061 0.000 2.137 292 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 292 Q C 1.994 178.056 176.000 0.103 0.000 0.960 292 Q CA 1.215 57.059 55.803 0.068 0.000 0.847 292 Q CB -0.017 28.734 28.738 0.021 0.000 0.915 292 Q HN 0.481 nan 8.270 nan 0.000 0.448 293 Q N -0.836 119.043 119.800 0.132 0.000 2.119 293 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 293 Q C 1.819 177.952 176.000 0.222 0.000 0.972 293 Q CA 1.012 56.907 55.803 0.152 0.000 0.847 293 Q CB -0.204 28.628 28.738 0.157 0.000 0.903 293 Q HN 0.393 nan 8.270 nan 0.000 0.433 294 W N 2.131 123.469 121.300 0.064 0.000 2.332 294 W HA -0.193 4.467 4.660 -0.000 0.000 0.321 294 W C 1.748 178.348 176.519 0.135 0.000 1.219 294 W CA 1.516 58.910 57.345 0.081 0.000 1.277 294 W CB -0.181 29.348 29.460 0.115 0.000 1.161 294 W HN -0.096 nan 8.180 nan 0.000 0.476 295 K N -0.292 120.088 120.400 -0.033 0.000 2.103 295 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 295 K C 1.608 178.109 176.600 -0.164 0.000 1.048 295 K CA 1.799 57.913 56.287 -0.288 0.000 0.930 295 K CB -0.465 31.950 32.500 -0.142 0.000 0.716 295 K HN 0.071 nan 8.250 nan 0.000 0.444 296 D N 0.456 120.831 120.400 -0.042 0.000 2.144 296 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 296 D C 1.772 178.058 176.300 -0.024 0.000 0.978 296 D CA 1.120 55.105 54.000 -0.026 0.000 0.833 296 D CB -0.106 40.702 40.800 0.013 0.000 0.961 296 D HN 0.205 nan 8.370 nan 0.000 0.470 297 A N 0.534 123.373 122.820 0.031 0.000 1.898 297 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 297 A C 2.333 179.864 177.584 -0.089 0.000 1.181 297 A CA 0.718 52.790 52.037 0.058 0.000 0.620 297 A CB -0.659 18.527 19.000 0.309 0.000 0.819 297 A HN 0.181 nan 8.150 nan 0.000 0.442 298 I N -0.665 119.805 120.570 -0.167 0.000 2.208 298 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 298 I C 2.605 178.547 176.117 -0.290 0.000 1.097 298 I CA 1.446 62.537 61.300 -0.348 0.000 1.363 298 I CB -0.190 37.525 38.000 -0.476 0.000 1.051 298 I HN 0.152 nan 8.210 nan 0.000 0.413 299 K N 1.034 121.309 120.400 -0.207 0.000 2.002 299 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 299 K C 2.182 178.709 176.600 -0.122 0.000 1.048 299 K CA 1.488 57.684 56.287 -0.152 0.000 0.930 299 K CB -0.484 31.950 32.500 -0.111 0.000 0.714 299 K HN 0.172 nan 8.250 nan 0.000 0.438 300 R N 0.544 120.986 120.500 -0.096 0.000 2.096 300 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 300 R C 0.516 176.764 176.300 -0.087 0.000 1.139 300 R CA 2.078 58.137 56.100 -0.068 0.000 0.952 300 R CB -0.041 30.236 30.300 -0.038 0.000 0.854 300 R HN 0.109 nan 8.270 nan 0.000 0.436 301 D N -0.158 120.159 120.400 -0.137 0.000 2.363 301 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 301 D C -0.263 175.918 176.300 -0.199 0.000 1.093 301 D CA 0.945 54.849 54.000 -0.160 0.000 0.837 301 D CB 0.583 41.253 40.800 -0.216 0.000 0.948 301 D HN 0.372 nan 8.370 nan 0.000 0.507 302 T N -0.978 113.457 114.554 -0.198 0.000 3.720 302 T HA -0.262 4.088 4.350 -0.000 0.000 0.381 302 T C 0.367 174.861 174.700 -0.344 0.000 0.763 302 T CA 0.182 62.165 62.100 -0.194 0.000 1.957 302 T CB -2.559 66.265 68.868 -0.075 0.000 1.767 302 T HN 0.322 nan 8.240 nan 0.000 0.743 303 L N 0.715 121.577 121.223 -0.603 0.000 2.399 303 L HA 0.286 4.626 4.340 -0.000 0.000 0.257 303 L C 0.947 177.130 176.870 -1.146 0.000 1.236 303 L CA -0.367 53.738 54.840 -1.224 0.000 1.144 303 L CB 0.116 41.439 42.059 -1.226 0.000 1.379 303 L HN 0.208 nan 8.230 nan 0.000 0.414 304 D N 0.535 120.418 120.400 -0.863 0.000 2.350 304 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 304 D C 0.607 176.589 176.300 -0.531 0.000 1.031 304 D CA 0.080 53.781 54.000 -0.497 0.000 0.861 304 D CB 0.178 40.895 40.800 -0.137 0.000 0.926 304 D HN 0.443 nan 8.370 nan 0.000 0.520 305 W N 1.405 122.199 121.300 -0.843 0.000 2.049 305 W HA 0.389 5.049 4.660 0.000 0.000 0.356 305 W C 0.714 177.124 176.519 -0.180 0.000 1.323 305 W CA -1.065 55.952 57.345 -0.548 0.000 1.336 305 W CB 0.163 29.321 29.460 -0.504 0.000 1.176 305 W HN -0.315 nan 8.180 nan 0.000 0.623 306 E N 1.318 121.636 120.200 0.197 0.000 2.452 306 E HA -0.008 4.342 4.350 -0.000 0.000 0.261 306 E C -0.689 175.964 176.600 0.089 0.000 0.987 306 E CA 0.429 56.919 56.400 0.151 0.000 0.926 306 E CB 0.434 30.328 29.700 0.322 0.000 0.934 306 E HN 0.331 nan 8.360 nan 0.000 0.452 307 Q N 2.598 122.436 119.800 0.062 0.000 2.337 307 Q HA 0.480 4.820 4.340 -0.000 0.000 0.270 307 Q C -0.880 175.353 176.000 0.388 0.000 1.043 307 Q CA -0.968 54.943 55.803 0.180 0.000 0.794 307 Q CB 1.729 30.506 28.738 0.064 0.000 1.281 307 Q HN 0.460 nan 8.270 nan 0.000 0.446 308 V N -1.686 118.424 119.914 0.327 0.000 3.074 308 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 308 V C -0.610 175.329 176.094 -0.258 0.000 1.117 308 V CA -0.879 61.499 62.300 0.129 0.000 1.014 308 V CB 2.281 34.106 31.823 0.003 0.000 1.057 308 V HN 0.907 nan 8.190 nan 0.000 0.438 309 C N 3.166 122.033 119.300 -0.723 0.000 3.178 309 C HA 0.530 4.990 4.460 -0.000 0.000 0.428 309 C C -0.103 174.066 174.990 -1.370 0.000 0.967 309 C CA 0.296 58.574 59.018 -1.233 0.000 1.205 309 C CB 0.990 27.429 27.740 -2.167 0.000 1.584 309 C HN 1.214 nan 8.230 nan 0.000 0.591 310 D N 2.569 122.401 120.400 -0.946 0.000 2.340 310 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 310 D C 0.702 176.617 176.300 -0.643 0.000 1.081 310 D CA -0.168 53.391 54.000 -0.735 0.000 0.842 310 D CB -0.359 40.259 40.800 -0.304 0.000 0.934 310 D HN 0.589 nan 8.370 nan 0.000 0.511 311 F N -0.651 119.143 119.950 -0.259 0.000 3.034 311 F HA -0.161 4.366 4.527 -0.000 0.000 0.286 311 F C 1.813 177.547 175.800 -0.109 0.000 0.804 311 F CA 0.387 58.275 58.000 -0.186 0.000 1.161 311 F CB -1.955 36.959 39.000 -0.144 0.000 1.317 311 F HN 0.263 nan 8.300 nan 0.000 0.453 312 G N -0.596 108.162 108.800 -0.069 0.000 2.551 312 G HA2 0.422 4.382 3.960 -0.000 0.000 0.216 312 G HA3 0.422 4.382 3.960 -0.000 0.000 0.216 312 G C 1.245 176.140 174.900 -0.009 0.000 1.137 312 G CA 0.803 45.888 45.100 -0.025 0.000 0.798 312 G HN 1.430 nan 8.290 nan 0.000 0.536 313 G N -0.352 108.437 108.800 -0.019 0.000 2.632 313 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.224 313 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.224 313 G C 0.784 175.704 174.900 0.034 0.000 1.341 313 G CA -0.127 44.995 45.100 0.037 0.000 0.880 313 G HN 0.425 nan 8.290 nan 0.000 0.566 314 L N 0.776 122.047 121.223 0.080 0.000 2.275 314 L HA 0.018 4.358 4.340 -0.000 0.000 0.215 314 L C 2.177 179.064 176.870 0.029 0.000 1.119 314 L CA 1.841 56.727 54.840 0.077 0.000 0.790 314 L CB -0.411 41.720 42.059 0.119 0.000 0.919 314 L HN 0.703 nan 8.230 nan 0.000 0.443 315 N N -1.431 117.280 118.700 0.019 0.000 2.273 315 N HA -0.005 4.735 4.740 -0.000 0.000 0.231 315 N C 0.286 175.801 175.510 0.009 0.000 1.134 315 N CA -0.211 52.846 53.050 0.011 0.000 0.856 315 N CB -0.198 38.295 38.487 0.010 0.000 1.068 315 N HN 0.105 nan 8.380 nan 0.000 0.510 316 S N -0.832 114.869 115.700 0.002 0.000 2.608 316 S HA 0.038 4.508 4.470 -0.000 0.000 0.261 316 S C 1.109 175.720 174.600 0.017 0.000 1.314 316 S CA -0.532 57.668 58.200 0.001 0.000 0.992 316 S CB 1.408 64.593 63.200 -0.026 0.000 0.935 316 S HN 0.400 nan 8.310 nan 0.000 0.564 317 E N 0.089 120.308 120.200 0.032 0.000 2.070 317 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 317 E C 1.786 178.441 176.600 0.091 0.000 1.004 317 E CA 1.553 57.990 56.400 0.061 0.000 0.805 317 E CB -0.274 29.473 29.700 0.079 0.000 0.744 317 E HN 0.521 nan 8.360 nan 0.000 0.451 318 V N 0.705 120.675 119.914 0.092 0.000 2.343 318 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 318 V C 2.316 178.495 176.094 0.143 0.000 1.051 318 V CA 2.135 64.533 62.300 0.162 0.000 1.036 318 V CB -0.495 31.368 31.823 0.067 0.000 0.654 318 V HN 0.495 nan 8.190 nan 0.000 0.451 319 A N -0.415 122.419 122.820 0.025 0.000 1.902 319 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 319 A C 2.243 179.813 177.584 -0.023 0.000 1.181 319 A CA 2.044 54.045 52.037 -0.060 0.000 0.623 319 A CB -0.484 18.479 19.000 -0.061 0.000 0.818 319 A HN 0.617 nan 8.150 nan 0.000 0.443 320 K N -0.585 119.826 120.400 0.019 0.000 2.025 320 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 320 K C 2.258 178.873 176.600 0.024 0.000 1.049 320 K CA 1.523 57.822 56.287 0.020 0.000 0.933 320 K CB -0.220 32.296 32.500 0.025 0.000 0.714 320 K HN 0.590 nan 8.250 nan 0.000 0.438 321 Q N -0.441 119.394 119.800 0.057 0.000 2.224 321 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 321 Q C 1.017 176.942 176.000 -0.125 0.000 0.970 321 Q CA 1.203 57.007 55.803 0.002 0.000 0.865 321 Q CB 0.081 28.849 28.738 0.050 0.000 0.922 321 Q HN 0.389 nan 8.270 nan 0.000 0.445 322 Y N -0.004 120.268 120.300 -0.046 0.000 2.461 322 Y HA 0.120 4.670 4.550 -0.000 0.000 0.277 322 Y C 0.519 176.329 175.900 -0.150 0.000 1.182 322 Y CA -0.156 57.882 58.100 -0.103 0.000 1.276 322 Y CB 0.560 38.900 38.460 -0.200 0.000 1.087 322 Y HN -0.147 nan 8.280 nan 0.000 0.519 323 S N 1.164 116.855 115.700 -0.015 0.000 3.550 323 S HA -0.153 4.317 4.470 -0.000 0.000 0.372 323 S C -0.099 174.491 174.600 -0.017 0.000 0.966 323 S CA 0.016 58.224 58.200 0.014 0.000 1.229 323 S CB -1.475 61.757 63.200 0.053 0.000 0.917 323 S HN 0.210 nan 8.310 nan 0.000 0.496 324 I N 2.769 123.249 120.570 -0.150 0.000 2.406 324 I HA 0.064 4.233 4.170 -0.000 0.000 0.293 324 I C 1.312 177.334 176.117 -0.159 0.000 1.101 324 I CA 0.085 61.201 61.300 -0.306 0.000 1.334 324 I CB -0.607 37.117 38.000 -0.460 0.000 1.421 324 I HN 0.522 nan 8.210 nan 0.000 0.513 325 Y N 5.562 125.826 120.300 -0.060 0.000 2.500 325 Y HA 0.308 4.858 4.550 -0.000 0.000 0.270 325 Y C 0.602 176.501 175.900 -0.002 0.000 1.134 325 Y CA -0.558 57.528 58.100 -0.023 0.000 1.293 325 Y CB -0.050 38.401 38.460 -0.015 0.000 1.063 325 Y HN 0.536 nan 8.280 nan 0.000 0.534 326 K N 0.942 121.150 120.400 -0.321 0.000 2.579 326 K HA 0.601 4.921 4.320 -0.000 0.000 0.284 326 K C -1.464 175.025 176.600 -0.187 0.000 0.990 326 K CA -0.975 55.231 56.287 -0.136 0.000 0.880 326 K CB 1.844 34.334 32.500 -0.017 0.000 1.488 326 K HN 0.219 nan 8.250 nan 0.000 0.425 327 I N -1.836 118.693 120.570 -0.069 0.000 2.646 327 I HA 0.575 4.745 4.170 -0.000 0.000 0.299 327 I C -2.578 173.536 176.117 -0.005 0.000 1.036 327 I CA -2.726 58.544 61.300 -0.049 0.000 1.074 327 I CB 1.961 39.924 38.000 -0.061 0.000 1.258 327 I HN 0.488 nan 8.210 nan 0.000 0.430 328 P HA 0.379 nan 4.420 nan 0.000 0.272 328 P C -0.865 176.444 177.300 0.014 0.000 1.230 328 P CA -0.065 63.068 63.100 0.055 0.000 0.788 328 P CB 1.271 33.013 31.700 0.070 0.000 0.949 329 A N 1.734 124.596 122.820 0.070 0.000 2.594 329 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 329 A C -0.987 176.706 177.584 0.181 0.000 1.105 329 A CA -0.535 51.529 52.037 0.045 0.000 0.694 329 A CB 1.480 20.418 19.000 -0.103 0.000 1.291 329 A HN 0.764 nan 8.150 nan 0.000 0.410 330 N N -0.413 118.371 118.700 0.141 0.000 2.610 330 N HA 0.746 5.486 4.740 -0.000 0.000 0.264 330 N C -1.379 174.217 175.510 0.143 0.000 1.348 330 N CA -0.522 52.614 53.050 0.143 0.000 0.819 330 N CB 1.586 40.095 38.487 0.036 0.000 1.521 330 N HN 0.880 nan 8.380 nan 0.000 0.497 331 I N -0.037 120.605 120.570 0.120 0.000 2.752 331 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 331 I C -1.955 174.192 176.117 0.051 0.000 1.219 331 I CA -1.138 60.238 61.300 0.127 0.000 1.030 331 I CB 1.817 39.977 38.000 0.268 0.000 1.259 331 I HN 0.652 nan 8.210 nan 0.000 0.423 332 L N 7.983 129.228 121.223 0.037 0.000 2.333 332 L HA 0.649 4.989 4.340 -0.000 0.000 0.280 332 L C -1.640 175.240 176.870 0.016 0.000 1.004 332 L CA -0.241 54.598 54.840 -0.001 0.000 0.820 332 L CB 1.498 43.545 42.059 -0.021 0.000 1.247 332 L HN 0.456 nan 8.230 nan 0.000 0.416 333 L N 3.854 125.085 121.223 0.013 0.000 2.334 333 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 333 L C 0.592 177.473 176.870 0.017 0.000 1.014 333 L CA -0.757 54.102 54.840 0.032 0.000 0.815 333 L CB 1.950 44.053 42.059 0.073 0.000 1.268 333 L HN 0.786 nan 8.230 nan 0.000 0.428 334 S N 0.178 115.888 115.700 0.018 0.000 2.617 334 S HA 0.030 4.500 4.470 -0.000 0.000 0.255 334 S C 1.264 175.903 174.600 0.066 0.000 1.318 334 S CA -0.015 58.204 58.200 0.031 0.000 0.978 334 S CB 1.042 64.257 63.200 0.026 0.000 0.961 334 S HN 0.764 nan 8.310 nan 0.000 0.582 335 S N -0.360 115.387 115.700 0.077 0.000 2.447 335 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 335 S C 0.673 175.341 174.600 0.115 0.000 1.006 335 S CA 0.934 59.192 58.200 0.097 0.000 0.957 335 S CB -0.588 62.673 63.200 0.102 0.000 0.773 335 S HN 0.737 nan 8.310 nan 0.000 0.507 336 D N 1.070 121.555 120.400 0.141 0.000 2.339 336 D HA 0.268 4.908 4.640 -0.000 0.000 0.217 336 D C 1.411 177.892 176.300 0.302 0.000 1.050 336 D CA 0.751 54.871 54.000 0.200 0.000 0.856 336 D CB 0.194 41.143 40.800 0.248 0.000 0.922 336 D HN 0.607 nan 8.370 nan 0.000 0.518 337 G N 1.681 110.620 108.800 0.232 0.000 2.157 337 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 337 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 337 G C 0.398 175.404 174.900 0.176 0.000 0.982 337 G CA -0.006 45.242 45.100 0.246 0.000 0.650 337 G HN 0.354 nan 8.290 nan 0.000 0.527 338 K N 0.660 121.041 120.400 -0.032 0.000 2.368 338 K HA 0.495 4.815 4.320 -0.000 0.000 0.282 338 K C 0.775 177.283 176.600 -0.154 0.000 1.035 338 K CA -0.698 55.348 56.287 -0.402 0.000 0.973 338 K CB 0.157 32.361 32.500 -0.493 0.000 0.957 338 K HN 0.235 nan 8.250 nan 0.000 0.474 339 I N 6.993 127.478 120.570 -0.141 0.000 2.494 339 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 339 I C 1.012 177.094 176.117 -0.058 0.000 1.106 339 I CA 0.049 61.323 61.300 -0.042 0.000 1.369 339 I CB 0.406 38.398 38.000 -0.014 0.000 1.410 339 I HN 0.659 nan 8.210 nan 0.000 0.523 340 L N 6.371 127.575 121.223 -0.031 0.000 2.298 340 L HA 0.395 4.735 4.340 -0.000 0.000 0.209 340 L C 0.880 177.740 176.870 -0.016 0.000 1.084 340 L CA 0.230 55.050 54.840 -0.033 0.000 0.816 340 L CB -0.106 41.935 42.059 -0.030 0.000 0.967 340 L HN 0.755 nan 8.230 nan 0.000 0.460 341 A N -0.251 122.570 122.820 0.002 0.000 2.599 341 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 341 A C -1.446 176.158 177.584 0.033 0.000 1.055 341 A CA -0.689 51.354 52.037 0.011 0.000 0.683 341 A CB 1.351 20.351 19.000 0.000 0.000 1.278 341 A HN -0.029 nan 8.150 nan 0.000 0.412 342 K N 1.237 121.663 120.400 0.042 0.000 2.426 342 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 342 K C -0.771 175.861 176.600 0.054 0.000 0.941 342 K CA -1.044 55.281 56.287 0.063 0.000 0.808 342 K CB 1.464 34.013 32.500 0.082 0.000 1.265 342 K HN 0.682 nan 8.250 nan 0.000 0.432 343 N N 1.342 120.073 118.700 0.052 0.000 2.738 343 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 343 N C -0.923 174.605 175.510 0.031 0.000 1.047 343 N CA 0.667 53.742 53.050 0.042 0.000 0.707 343 N CB -1.168 37.352 38.487 0.056 0.000 0.937 343 N HN 0.526 nan 8.380 nan 0.000 0.545 344 L N 0.561 121.794 121.223 0.017 0.000 2.349 344 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 344 L C 1.006 177.876 176.870 -0.001 0.000 1.115 344 L CA -0.059 54.784 54.840 0.005 0.000 0.820 344 L CB 0.820 42.874 42.059 -0.009 0.000 1.135 344 L HN 0.035 nan 8.230 nan 0.000 0.445 345 R N 1.290 121.791 120.500 0.001 0.000 2.808 345 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 345 R C 0.145 176.445 176.300 -0.001 0.000 0.995 345 R CA -0.249 55.851 56.100 0.000 0.000 0.917 345 R CB 1.835 32.140 30.300 0.010 0.000 1.217 345 R HN 0.785 nan 8.270 nan 0.000 0.471 346 G N 1.426 110.224 108.800 -0.002 0.000 2.566 346 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.280 346 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.280 346 G C 0.746 175.646 174.900 0.001 0.000 1.225 346 G CA 0.831 45.931 45.100 0.001 0.000 0.966 346 G HN 0.696 nan 8.290 nan 0.000 0.560 347 E N 0.062 120.264 120.200 0.003 0.000 2.153 347 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 347 E C 2.302 178.903 176.600 0.002 0.000 0.988 347 E CA 2.116 58.519 56.400 0.004 0.000 0.811 347 E CB -0.279 29.424 29.700 0.005 0.000 0.746 347 E HN 0.631 nan 8.360 nan 0.000 0.466 348 E N -0.555 119.645 120.200 -0.000 0.000 2.077 348 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 348 E C 1.977 178.572 176.600 -0.010 0.000 0.989 348 E CA 1.168 57.566 56.400 -0.003 0.000 0.800 348 E CB -0.178 29.522 29.700 -0.001 0.000 0.746 348 E HN 0.315 nan 8.360 nan 0.000 0.452 349 L N 1.518 122.733 121.223 -0.012 0.000 2.017 349 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 349 L C 1.997 178.852 176.870 -0.025 0.000 1.073 349 L CA 1.951 56.777 54.840 -0.024 0.000 0.745 349 L CB -0.382 41.660 42.059 -0.029 0.000 0.894 349 L HN -0.029 nan 8.230 nan 0.000 0.432 350 K N -0.588 119.808 120.400 -0.005 0.000 2.063 350 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 350 K C 2.197 178.804 176.600 0.012 0.000 1.048 350 K CA 1.710 58.008 56.287 0.018 0.000 0.928 350 K CB -0.215 32.305 32.500 0.034 0.000 0.713 350 K HN 0.076 nan 8.250 nan 0.000 0.442 351 K N 1.654 122.055 120.400 0.002 0.000 2.097 351 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 351 K C 1.847 178.434 176.600 -0.021 0.000 1.050 351 K CA 1.504 57.790 56.287 -0.002 0.000 0.938 351 K CB -0.051 32.447 32.500 -0.002 0.000 0.718 351 K HN -0.149 nan 8.250 nan 0.000 0.442 352 K N 0.376 120.756 120.400 -0.033 0.000 2.057 352 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 352 K C 1.747 178.300 176.600 -0.078 0.000 1.050 352 K CA 1.199 57.458 56.287 -0.047 0.000 0.935 352 K CB -0.224 32.249 32.500 -0.044 0.000 0.715 352 K HN 0.078 nan 8.250 nan 0.000 0.439 353 I N 1.481 121.986 120.570 -0.109 0.000 2.252 353 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 353 I C 1.892 177.880 176.117 -0.215 0.000 1.102 353 I CA 1.336 62.505 61.300 -0.218 0.000 1.385 353 I CB -1.149 36.657 38.000 -0.323 0.000 1.064 353 I HN 0.313 nan 8.210 nan 0.000 0.414 354 E N 0.914 121.061 120.200 -0.088 0.000 2.070 354 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 354 E C 1.897 178.480 176.600 -0.028 0.000 1.004 354 E CA 1.511 57.908 56.400 -0.005 0.000 0.805 354 E CB -0.180 29.547 29.700 0.044 0.000 0.744 354 E HN 0.474 nan 8.360 nan 0.000 0.451 355 N N 0.723 119.398 118.700 -0.042 0.000 2.120 355 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 355 N C 1.863 177.333 175.510 -0.068 0.000 1.024 355 N CA 0.890 53.913 53.050 -0.046 0.000 0.852 355 N CB -0.227 38.236 38.487 -0.041 0.000 1.003 355 N HN 0.174 nan 8.380 nan 0.000 0.424 356 I N 0.103 120.624 120.570 -0.081 0.000 2.226 356 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 356 I C 1.842 177.899 176.117 -0.099 0.000 1.100 356 I CA 0.799 62.048 61.300 -0.086 0.000 1.374 356 I CB -0.076 37.876 38.000 -0.080 0.000 1.057 356 I HN -0.058 nan 8.210 nan 0.000 0.413 357 V N 0.366 120.235 119.914 -0.075 0.000 2.667 357 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 357 V C 2.394 178.445 176.094 -0.072 0.000 1.065 357 V CA 1.669 63.971 62.300 0.004 0.000 1.083 357 V CB -0.516 31.351 31.823 0.073 0.000 0.692 357 V HN 0.471 nan 8.190 nan 0.000 0.468 358 E N 0.448 120.606 120.200 -0.071 0.000 2.072 358 E HA -0.273 4.077 4.350 -0.000 0.000 0.190 358 E C 2.188 178.699 176.600 -0.149 0.000 0.982 358 E CA 1.391 57.743 56.400 -0.080 0.000 0.803 358 E CB 0.059 29.733 29.700 -0.043 0.000 0.755 358 E HN 0.637 nan 8.360 nan 0.000 0.453 359 E N 0.873 120.976 120.200 -0.162 0.000 2.118 359 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 359 E C 0.395 176.813 176.600 -0.304 0.000 0.992 359 E CA 1.235 57.531 56.400 -0.174 0.000 0.804 359 E CB -0.212 29.412 29.700 -0.128 0.000 0.741 359 E HN 0.423 nan 8.360 nan 0.000 0.458 360 A N 0.000 122.476 122.820 -0.573 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 51.301 52.037 -1.226 0.000 0.836 360 A CB 0.000 18.556 19.000 -0.739 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486