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_A 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 0.000 177.571 177.584 -0.022 0.000 1.274 213 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 213 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 214 K N 1.373 121.753 120.400 -0.033 0.000 2.366 214 K HA 0.036 4.356 4.320 0.000 0.000 0.198 214 K C 1.076 177.627 176.600 -0.082 0.000 1.044 214 K CA 1.416 57.677 56.287 -0.044 0.000 0.973 214 K CB -0.048 32.424 32.500 -0.047 0.000 0.767 214 K HN 0.689 nan 8.250 nan 0.000 0.475 215 S N -0.079 115.564 115.700 -0.095 0.000 2.624 215 S HA 0.230 4.700 4.470 0.000 0.000 0.246 215 S C -0.063 174.521 174.600 -0.028 0.000 1.072 215 S CA -0.702 57.432 58.200 -0.110 0.000 1.045 215 S CB 0.211 63.296 63.200 -0.192 0.000 0.851 215 S HN 0.071 nan 8.310 nan 0.000 0.480 216 E N 1.271 121.460 120.200 -0.019 0.000 2.373 216 E HA 0.323 4.673 4.350 0.000 0.000 0.263 216 E C -0.201 176.396 176.600 -0.005 0.000 1.073 216 E CA -0.529 55.868 56.400 -0.004 0.000 0.894 216 E CB 0.750 30.444 29.700 -0.010 0.000 1.008 216 E HN 0.423 nan 8.360 nan 0.000 0.420 217 I N 1.859 122.430 120.570 0.002 0.000 2.845 217 I HA -0.153 4.017 4.170 0.000 0.000 0.296 217 I C 1.502 177.601 176.117 -0.030 0.000 1.216 217 I CA 1.488 62.786 61.300 -0.005 0.000 1.438 217 I CB 0.013 38.014 38.000 0.001 0.000 1.342 217 I HN 0.929 nan 8.210 nan 0.000 0.577 218 G N 4.292 113.062 108.800 -0.050 0.000 2.217 218 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 218 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 218 G C 0.430 175.235 174.900 -0.159 0.000 0.990 218 G CA -0.382 44.660 45.100 -0.096 0.000 0.627 218 G HN 0.484 nan 8.290 nan 0.000 0.522 219 K N -0.069 120.265 120.400 -0.111 0.000 2.107 219 K HA 0.479 4.799 4.320 0.000 0.000 0.251 219 K C -0.087 176.444 176.600 -0.115 0.000 1.012 219 K CA -0.613 55.607 56.287 -0.111 0.000 0.920 219 K CB 0.456 32.937 32.500 -0.032 0.000 1.033 219 K HN 0.159 nan 8.250 nan 0.000 0.478 220 Y N 0.354 120.666 120.300 0.020 0.000 2.359 220 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 220 Y C 0.873 176.797 175.900 0.039 0.000 1.143 220 Y CA -0.276 57.846 58.100 0.037 0.000 1.318 220 Y CB 0.496 38.978 38.460 0.036 0.000 1.234 220 Y HN 0.580 nan 8.280 nan 0.000 0.522 221 A N 6.319 129.295 122.820 0.260 0.000 2.567 221 A HA 0.202 4.522 4.320 0.000 0.000 0.240 221 A C -2.198 175.492 177.584 0.176 0.000 1.053 221 A CA -1.111 51.055 52.037 0.215 0.000 0.755 221 A CB -0.764 18.448 19.000 0.354 0.000 0.978 221 A HN 0.528 nan 8.150 nan 0.000 0.507 222 P HA 0.083 nan 4.420 nan 0.000 0.267 222 P C -0.143 177.358 177.300 0.334 0.000 1.200 222 P CA 0.004 63.161 63.100 0.095 0.000 0.772 222 P CB 0.208 31.837 31.700 -0.119 0.000 0.855 223 F N 4.471 124.501 119.950 0.133 0.000 2.563 223 F HA 0.346 4.873 4.527 0.000 0.000 0.363 223 F C -0.149 175.796 175.800 0.243 0.000 1.123 223 F CA 0.183 58.234 58.000 0.085 0.000 1.307 223 F CB -0.118 38.895 39.000 0.021 0.000 1.115 223 F HN 0.233 nan 8.300 nan 0.000 0.592 224 F N 2.412 121.935 119.950 -0.711 0.000 2.626 224 F HA 0.669 5.196 4.527 0.000 0.000 0.311 224 F C -1.072 174.119 175.800 -1.015 0.000 1.088 224 F CA -1.128 56.474 58.000 -0.664 0.000 0.949 224 F CB 1.539 40.412 39.000 -0.212 0.000 1.322 224 F HN 0.373 nan 8.300 nan 0.000 0.461 225 S N 3.023 118.508 115.700 -0.358 0.000 2.706 225 S HA 0.741 5.212 4.470 0.000 0.000 0.270 225 S C -1.794 172.821 174.600 0.025 0.000 1.163 225 S CA -0.428 57.666 58.200 -0.177 0.000 1.042 225 S CB 0.487 63.623 63.200 -0.107 0.000 1.079 225 S HN 0.785 nan 8.310 nan 0.000 0.474 226 L N 5.729 127.002 121.223 0.083 0.000 2.422 226 L HA 0.658 4.998 4.340 0.000 0.000 0.264 226 L C -2.451 174.429 176.870 0.016 0.000 0.984 226 L CA -2.269 52.580 54.840 0.015 0.000 0.819 226 L CB 3.000 45.040 42.059 -0.030 0.000 1.330 226 L HN 0.438 nan 8.230 nan 0.000 0.410 227 P HA 0.152 nan 4.420 nan 0.000 0.285 227 P C -1.245 176.100 177.300 0.075 0.000 1.259 227 P CA -0.456 62.661 63.100 0.029 0.000 0.794 227 P CB 1.012 32.731 31.700 0.031 0.000 0.940 228 N N 2.295 121.087 118.700 0.154 0.000 2.328 228 N HA 0.116 4.856 4.740 0.000 0.000 0.277 228 N C 1.235 176.958 175.510 0.354 0.000 1.286 228 N CA -0.270 52.933 53.050 0.255 0.000 0.949 228 N CB -0.781 37.805 38.487 0.165 0.000 1.136 228 N HN 0.309 nan 8.380 nan 0.000 0.550 229 A N -0.718 122.283 122.820 0.302 0.000 2.015 229 A HA -0.095 4.225 4.320 0.000 0.000 0.219 229 A C 1.626 179.320 177.584 0.184 0.000 1.163 229 A CA 1.145 53.332 52.037 0.250 0.000 0.646 229 A CB -0.603 18.369 19.000 -0.047 0.000 0.806 229 A HN 0.725 nan 8.150 nan 0.000 0.448 230 K N -1.309 119.168 120.400 0.127 0.000 2.444 230 K HA 0.255 4.575 4.320 0.000 0.000 0.193 230 K C 1.013 177.677 176.600 0.106 0.000 1.024 230 K CA 0.445 56.788 56.287 0.094 0.000 1.077 230 K CB 0.021 32.556 32.500 0.058 0.000 0.833 230 K HN 0.597 nan 8.250 nan 0.000 0.517 231 G N 2.038 110.923 108.800 0.142 0.000 2.159 231 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 231 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 231 G C -0.209 174.747 174.900 0.092 0.000 0.977 231 G CA 0.067 45.242 45.100 0.125 0.000 0.652 231 G HN 0.445 nan 8.290 nan 0.000 0.531 232 E N 0.950 121.201 120.200 0.085 0.000 2.344 232 E HA 0.295 4.645 4.350 0.000 0.000 0.270 232 E C 0.180 176.823 176.600 0.071 0.000 1.021 232 E CA -0.529 55.911 56.400 0.066 0.000 0.887 232 E CB 0.328 30.060 29.700 0.054 0.000 0.997 232 E HN 0.049 nan 8.360 nan 0.000 0.429 233 K N 4.523 124.962 120.400 0.064 0.000 2.379 233 K HA 0.231 4.551 4.320 0.000 0.000 0.284 233 K C -0.026 176.618 176.600 0.074 0.000 1.044 233 K CA -0.272 56.056 56.287 0.067 0.000 0.974 233 K CB 0.500 33.040 32.500 0.066 0.000 0.962 233 K HN 0.442 nan 8.250 nan 0.000 0.474 234 I N 2.412 123.043 120.570 0.102 0.000 2.474 234 I HA 0.275 4.445 4.170 0.000 0.000 0.294 234 I C 0.815 177.021 176.117 0.148 0.000 1.005 234 I CA -0.503 60.884 61.300 0.145 0.000 1.113 234 I CB 1.530 39.665 38.000 0.224 0.000 1.289 234 I HN 0.638 nan 8.210 nan 0.000 0.436 235 T N 2.019 116.622 114.554 0.082 0.000 2.864 235 T HA 0.456 4.806 4.350 0.000 0.000 0.289 235 T C 0.981 175.675 174.700 -0.011 0.000 1.082 235 T CA -0.855 61.118 62.100 -0.212 0.000 1.009 235 T CB 1.804 70.536 68.868 -0.227 0.000 1.234 235 T HN 0.715 nan 8.240 nan 0.000 0.526 236 R N 0.379 120.714 120.500 -0.274 0.000 2.241 236 R HA 0.060 4.400 4.340 0.000 0.000 0.224 236 R C 1.170 177.569 176.300 0.166 0.000 1.101 236 R CA 1.351 57.480 56.100 0.049 0.000 0.995 236 R CB -0.508 29.784 30.300 -0.012 0.000 0.870 236 R HN 0.409 nan 8.270 nan 0.000 0.463 237 S N 0.386 116.142 115.700 0.094 0.000 2.557 237 S HA 0.162 4.632 4.470 0.000 0.000 0.223 237 S C -0.077 174.577 174.600 0.091 0.000 0.969 237 S CA -0.483 57.778 58.200 0.102 0.000 0.927 237 S CB 0.578 63.817 63.200 0.064 0.000 0.806 237 S HN 0.249 nan 8.310 nan 0.000 0.489 238 S N 2.614 118.378 115.700 0.107 0.000 2.569 238 S HA 0.017 4.487 4.470 0.000 0.000 0.274 238 S C 0.926 175.498 174.600 -0.047 0.000 1.353 238 S CA -0.325 57.886 58.200 0.019 0.000 1.023 238 S CB 0.268 63.460 63.200 -0.013 0.000 0.876 238 S HN 0.317 nan 8.310 nan 0.000 0.540 239 D N 1.823 122.174 120.400 -0.082 0.000 2.158 239 D HA -0.120 4.520 4.640 0.000 0.000 0.197 239 D C 1.967 178.182 176.300 -0.142 0.000 0.995 239 D CA 1.455 55.406 54.000 -0.081 0.000 0.846 239 D CB -0.447 40.312 40.800 -0.069 0.000 0.941 239 D HN 0.589 nan 8.370 nan 0.000 0.456 240 A N -0.409 122.210 122.820 -0.336 0.000 2.070 240 A HA -0.119 4.202 4.320 0.000 0.000 0.220 240 A C 1.357 178.762 177.584 -0.299 0.000 1.159 240 A CA 1.006 52.764 52.037 -0.465 0.000 0.656 240 A CB -0.359 18.123 19.000 -0.863 0.000 0.800 240 A HN 0.176 nan 8.150 nan 0.000 0.453 241 F N -0.334 119.646 119.950 0.049 0.000 2.746 241 F HA 0.198 4.725 4.527 0.000 0.000 0.313 241 F C 0.852 176.678 175.800 0.044 0.000 1.095 241 F CA -0.584 57.447 58.000 0.053 0.000 1.224 241 F CB -0.105 38.937 39.000 0.070 0.000 1.060 241 F HN 0.133 nan 8.300 nan 0.000 0.584 242 K N 1.138 121.643 120.400 0.174 0.000 2.448 242 K HA 0.072 4.392 4.320 0.000 0.000 0.278 242 K C 0.097 176.759 176.600 0.102 0.000 1.009 242 K CA 0.052 56.411 56.287 0.121 0.000 0.995 242 K CB 0.509 33.051 32.500 0.070 0.000 0.917 242 K HN 0.019 nan 8.250 nan 0.000 0.481 243 Q N -0.604 119.255 119.800 0.099 0.000 2.416 243 Q HA -0.183 4.157 4.340 0.000 0.000 0.235 243 Q C -1.274 174.793 176.000 0.112 0.000 0.773 243 Q CA 1.625 57.484 55.803 0.093 0.000 1.286 243 Q CB -1.309 27.472 28.738 0.072 0.000 1.556 243 Q HN 0.801 nan 8.270 nan 0.000 0.650 244 K N -0.478 119.999 120.400 0.128 0.000 2.267 244 K HA 0.683 5.003 4.320 0.000 0.000 0.246 244 K C -0.071 176.596 176.600 0.111 0.000 0.954 244 K CA -0.763 55.604 56.287 0.133 0.000 0.824 244 K CB 1.770 34.359 32.500 0.149 0.000 1.167 244 K HN -0.074 nan 8.250 nan 0.000 0.431 245 S N 1.060 116.814 115.700 0.090 0.000 2.584 245 S HA 0.217 4.688 4.470 0.000 0.000 0.270 245 S C -0.548 174.054 174.600 0.003 0.000 1.346 245 S CA -0.468 57.759 58.200 0.045 0.000 1.018 245 S CB 0.285 63.500 63.200 0.024 0.000 0.899 245 S HN 0.372 nan 8.310 nan 0.000 0.542 246 L N 2.703 123.903 121.223 -0.039 0.000 2.439 246 L HA 0.591 4.931 4.340 0.000 0.000 0.270 246 L C -1.465 175.326 176.870 -0.131 0.000 0.972 246 L CA -0.598 54.161 54.840 -0.135 0.000 0.836 246 L CB 1.629 43.569 42.059 -0.198 0.000 1.255 246 L HN 0.562 nan 8.230 nan 0.000 0.404 247 L N 6.463 127.583 121.223 -0.172 0.000 2.257 247 L HA 0.601 4.941 4.340 0.000 0.000 0.290 247 L C -0.970 175.772 176.870 -0.214 0.000 1.044 247 L CA 0.187 54.929 54.840 -0.164 0.000 0.810 247 L CB 0.690 42.643 42.059 -0.177 0.000 1.193 247 L HN 0.541 nan 8.230 nan 0.000 0.425 248 I N 5.136 125.585 120.570 -0.201 0.000 2.355 248 I HA 0.335 4.505 4.170 0.000 0.000 0.288 248 I C -0.520 175.419 176.117 -0.296 0.000 0.999 248 I CA -0.631 60.474 61.300 -0.324 0.000 1.163 248 I CB 1.324 39.057 38.000 -0.446 0.000 1.316 248 I HN 0.732 nan 8.210 nan 0.000 0.454 249 N N 5.725 124.265 118.700 -0.267 0.000 2.399 249 N HA 0.593 5.333 4.740 0.000 0.000 0.295 249 N C -1.420 173.980 175.510 -0.183 0.000 1.048 249 N CA -0.537 52.446 53.050 -0.111 0.000 0.886 249 N CB 1.305 39.803 38.487 0.018 0.000 1.185 249 N HN 0.206 nan 8.380 nan 0.000 0.487 250 F N 1.731 121.717 119.950 0.059 0.000 2.469 250 F HA 0.630 5.157 4.527 0.000 0.000 0.332 250 F C -0.140 175.749 175.800 0.148 0.000 1.103 250 F CA -0.478 57.547 58.000 0.043 0.000 0.979 250 F CB 1.170 40.111 39.000 -0.099 0.000 1.137 250 F HN 0.602 nan 8.300 nan 0.000 0.463 251 W N 1.318 122.613 121.300 -0.008 0.000 2.895 251 W HA 0.856 5.516 4.660 0.000 0.000 0.377 251 W C -2.194 174.181 176.519 -0.240 0.000 1.191 251 W CA -1.839 55.437 57.345 -0.115 0.000 1.179 251 W CB 1.113 30.530 29.460 -0.072 0.000 1.469 251 W HN 0.799 nan 8.180 nan 0.000 0.577 252 A N 0.532 123.061 122.820 -0.484 0.000 2.589 252 A HA 0.496 4.816 4.320 0.000 0.000 0.296 252 A C 0.486 177.779 177.584 -0.484 0.000 1.062 252 A CA 0.153 51.602 52.037 -0.980 0.000 0.686 252 A CB 1.175 19.189 19.000 -1.643 0.000 1.282 252 A HN 1.277 nan 8.150 nan 0.000 0.404 253 S N 0.787 116.288 115.700 -0.332 0.000 2.423 253 S HA -0.128 4.343 4.470 0.000 0.000 0.231 253 S C 1.367 176.022 174.600 0.091 0.000 1.014 253 S CA 1.591 59.852 58.200 0.101 0.000 0.965 253 S CB -0.557 62.770 63.200 0.213 0.000 0.785 253 S HN 1.274 nan 8.310 nan 0.000 0.495 254 W N 1.385 122.720 121.300 0.059 0.000 3.077 254 W HA 0.335 4.995 4.660 0.000 0.000 0.245 254 W C 0.266 176.819 176.519 0.056 0.000 1.316 254 W CA -0.035 57.338 57.345 0.047 0.000 1.537 254 W CB -0.836 28.634 29.460 0.016 0.000 1.131 254 W HN 0.378 nan 8.180 nan 0.000 0.695 255 N N 1.866 120.511 118.700 -0.092 0.000 2.813 255 N HA 0.017 4.757 4.740 0.000 0.000 0.282 255 N C -1.343 174.176 175.510 0.015 0.000 1.748 255 N CA -0.138 52.893 53.050 -0.031 0.000 0.860 255 N CB 0.002 38.324 38.487 -0.276 0.000 1.204 255 N HN -0.159 nan 8.380 nan 0.000 0.490 256 D N 0.910 121.355 120.400 0.075 0.000 2.741 256 D HA 0.101 4.741 4.640 0.000 0.000 0.233 256 D C -0.188 176.148 176.300 0.061 0.000 1.160 256 D CA -0.047 53.997 54.000 0.074 0.000 1.003 256 D CB -0.185 40.666 40.800 0.084 0.000 1.064 256 D HN 0.470 nan 8.370 nan 0.000 0.503 257 S N 0.324 116.055 115.700 0.052 0.000 2.707 257 S HA 0.324 4.794 4.470 0.000 0.000 0.276 257 S C 1.799 176.422 174.600 0.038 0.000 1.179 257 S CA -0.773 57.456 58.200 0.049 0.000 0.992 257 S CB 1.051 64.281 63.200 0.050 0.000 1.030 257 S HN 0.237 nan 8.310 nan 0.000 0.554 258 I N 0.959 121.550 120.570 0.036 0.000 2.208 258 I HA -0.179 3.991 4.170 0.000 0.000 0.245 258 I C 2.923 179.055 176.117 0.026 0.000 1.097 258 I CA 1.594 62.911 61.300 0.028 0.000 1.363 258 I CB -0.550 37.466 38.000 0.027 0.000 1.051 258 I HN 0.817 nan 8.210 nan 0.000 0.413 259 S N 0.027 115.745 115.700 0.030 0.000 2.368 259 S HA -0.281 4.189 4.470 0.000 0.000 0.225 259 S C 2.030 176.645 174.600 0.026 0.000 1.030 259 S CA 1.767 59.983 58.200 0.027 0.000 0.999 259 S CB -0.175 63.044 63.200 0.031 0.000 0.844 259 S HN 0.397 nan 8.310 nan 0.000 0.459 260 Q N 1.145 120.962 119.800 0.030 0.000 2.084 260 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 260 Q C 1.967 177.976 176.000 0.015 0.000 0.978 260 Q CA 1.751 57.573 55.803 0.032 0.000 0.844 260 Q CB -0.247 28.520 28.738 0.049 0.000 0.898 260 Q HN 0.529 nan 8.270 nan 0.000 0.426 261 K N -0.420 119.989 120.400 0.014 0.000 2.063 261 K HA -0.229 4.092 4.320 0.000 0.000 0.208 261 K C 2.139 178.743 176.600 0.005 0.000 1.048 261 K CA 1.440 57.730 56.287 0.005 0.000 0.928 261 K CB -0.105 32.400 32.500 0.009 0.000 0.713 261 K HN 0.167 nan 8.250 nan 0.000 0.442 262 Q N 1.060 120.866 119.800 0.010 0.000 2.050 262 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 262 Q C 2.143 178.146 176.000 0.005 0.000 0.980 262 Q CA 2.063 57.872 55.803 0.009 0.000 0.840 262 Q CB -0.524 28.221 28.738 0.012 0.000 0.898 262 Q HN 0.171 nan 8.270 nan 0.000 0.424 263 S N -0.208 115.496 115.700 0.007 0.000 2.365 263 S HA -0.193 4.277 4.470 0.000 0.000 0.225 263 S C 1.684 176.283 174.600 -0.001 0.000 1.039 263 S CA 1.615 59.816 58.200 0.002 0.000 1.033 263 S CB -0.445 62.764 63.200 0.014 0.000 0.887 263 S HN 0.533 nan 8.310 nan 0.000 0.447 264 N N 1.234 119.938 118.700 0.006 0.000 2.120 264 N HA -0.015 4.725 4.740 0.000 0.000 0.188 264 N C 1.981 177.514 175.510 0.038 0.000 1.024 264 N CA 1.496 54.564 53.050 0.030 0.000 0.852 264 N CB -0.910 37.565 38.487 -0.021 0.000 1.003 264 N HN 0.393 nan 8.380 nan 0.000 0.424 265 S N 1.071 116.780 115.700 0.016 0.000 2.370 265 S HA -0.120 4.350 4.470 0.000 0.000 0.226 265 S C 1.744 176.347 174.600 0.006 0.000 1.033 265 S CA 1.066 59.276 58.200 0.015 0.000 1.011 265 S CB -0.209 62.996 63.200 0.009 0.000 0.852 265 S HN 0.450 nan 8.310 nan 0.000 0.457 266 E N 0.784 120.978 120.200 -0.010 0.000 2.072 266 E HA -0.060 4.290 4.350 0.000 0.000 0.191 266 E C 2.059 178.620 176.600 -0.066 0.000 0.985 266 E CA 0.850 57.234 56.400 -0.027 0.000 0.801 266 E CB -0.256 29.427 29.700 -0.027 0.000 0.750 266 E HN 0.413 nan 8.360 nan 0.000 0.452 267 L N 0.458 121.612 121.223 -0.115 0.000 2.109 267 L HA -0.121 4.220 4.340 0.000 0.000 0.207 267 L C 2.539 179.218 176.870 -0.317 0.000 1.086 267 L CA 0.915 55.566 54.840 -0.315 0.000 0.760 267 L CB -0.251 41.554 42.059 -0.423 0.000 0.910 267 L HN 0.027 nan 8.230 nan 0.000 0.437 268 R N -0.130 120.343 120.500 -0.046 0.000 2.120 268 R HA -0.202 4.138 4.340 0.000 0.000 0.234 268 R C 2.152 178.505 176.300 0.089 0.000 1.123 268 R CA 1.376 57.551 56.100 0.126 0.000 0.975 268 R CB -0.180 30.226 30.300 0.177 0.000 0.866 268 R HN 0.412 nan 8.270 nan 0.000 0.446 269 E N 0.944 121.158 120.200 0.023 0.000 2.072 269 E HA -0.157 4.193 4.350 0.000 0.000 0.191 269 E C 1.871 178.479 176.600 0.013 0.000 0.985 269 E CA 0.910 57.318 56.400 0.013 0.000 0.801 269 E CB 0.029 29.730 29.700 0.003 0.000 0.750 269 E HN 0.246 nan 8.360 nan 0.000 0.452 270 I N 0.300 120.879 120.570 0.015 0.000 2.226 270 I HA -0.273 3.897 4.170 0.000 0.000 0.245 270 I C 2.327 178.524 176.117 0.133 0.000 1.100 270 I CA 1.217 62.580 61.300 0.106 0.000 1.374 270 I CB -0.350 37.657 38.000 0.011 0.000 1.057 270 I HN 0.255 nan 8.210 nan 0.000 0.413 271 Y N 1.902 122.141 120.300 -0.101 0.000 2.200 271 Y HA -0.280 4.270 4.550 0.000 0.000 0.290 271 Y C 2.568 178.476 175.900 0.014 0.000 1.137 271 Y CA 1.807 59.880 58.100 -0.045 0.000 1.163 271 Y CB -0.285 38.153 38.460 -0.037 0.000 0.988 271 Y HN 0.010 nan 8.280 nan 0.000 0.518 272 K N 0.555 120.934 120.400 -0.035 0.000 2.063 272 K HA -0.276 4.044 4.320 0.000 0.000 0.208 272 K C 2.295 178.764 176.600 -0.218 0.000 1.048 272 K CA 2.082 58.290 56.287 -0.132 0.000 0.928 272 K CB -0.262 32.219 32.500 -0.031 0.000 0.713 272 K HN 0.334 nan 8.250 nan 0.000 0.442 273 K N -0.953 119.304 120.400 -0.238 0.000 2.167 273 K HA -0.089 4.231 4.320 0.000 0.000 0.203 273 K C 0.534 176.791 176.600 -0.572 0.000 1.052 273 K CA 0.986 57.001 56.287 -0.453 0.000 0.956 273 K CB 0.202 32.319 32.500 -0.639 0.000 0.735 273 K HN 0.187 nan 8.250 nan 0.000 0.451 274 Y N 0.505 120.734 120.300 -0.118 0.000 2.660 274 Y HA 0.174 4.724 4.550 0.000 0.000 0.254 274 Y C 0.923 176.753 175.900 -0.118 0.000 1.176 274 Y CA -0.519 57.529 58.100 -0.087 0.000 1.195 274 Y CB 0.586 39.020 38.460 -0.042 0.000 1.190 274 Y HN 0.021 nan 8.280 nan 0.000 0.535 275 K N 0.668 120.970 120.400 -0.163 0.000 2.283 275 K HA -0.129 4.191 4.320 0.000 0.000 0.202 275 K C 0.922 177.476 176.600 -0.077 0.000 1.048 275 K CA 1.300 57.438 56.287 -0.248 0.000 0.948 275 K CB 0.129 32.207 32.500 -0.703 0.000 0.742 275 K HN 0.061 nan 8.250 nan 0.000 0.458 276 K N 1.340 121.704 120.400 -0.059 0.000 3.122 276 K HA 0.150 4.471 4.320 0.000 0.000 0.193 276 K C -1.369 175.222 176.600 -0.016 0.000 1.141 276 K CA -0.370 55.896 56.287 -0.034 0.000 0.975 276 K CB 0.322 32.791 32.500 -0.053 0.000 1.173 276 K HN 0.099 nan 8.250 nan 0.000 0.546 277 N N 1.144 119.851 118.700 0.012 0.000 2.269 277 N HA 0.191 4.931 4.740 0.000 0.000 0.304 277 N C -0.006 175.442 175.510 -0.103 0.000 1.072 277 N CA -0.305 52.752 53.050 0.011 0.000 0.802 277 N CB 1.531 40.114 38.487 0.160 0.000 1.348 277 N HN 0.152 nan 8.380 nan 0.000 0.484 278 K N 1.895 122.091 120.400 -0.341 0.000 2.365 278 K HA -0.048 4.272 4.320 0.000 0.000 0.199 278 K C 0.263 176.520 176.600 -0.571 0.000 1.045 278 K CA 1.220 57.153 56.287 -0.591 0.000 0.962 278 K CB 0.225 32.091 32.500 -1.058 0.000 0.759 278 K HN 0.542 nan 8.250 nan 0.000 0.469 279 Y N -1.050 119.277 120.300 0.045 0.000 2.444 279 Y HA 0.274 4.824 4.550 0.000 0.000 0.252 279 Y C 0.146 176.049 175.900 0.005 0.000 1.091 279 Y CA -0.825 57.289 58.100 0.024 0.000 1.276 279 Y CB 0.737 39.202 38.460 0.008 0.000 1.170 279 Y HN -0.117 nan 8.280 nan 0.000 0.517 280 I N -0.147 120.482 120.570 0.098 0.000 2.607 280 I HA 0.746 4.916 4.170 0.000 0.000 0.290 280 I C -0.082 176.078 176.117 0.073 0.000 1.129 280 I CA -0.693 60.626 61.300 0.032 0.000 1.042 280 I CB 1.475 39.411 38.000 -0.106 0.000 1.242 280 I HN 0.047 nan 8.210 nan 0.000 0.421 284 G N 5.051 113.993 108.800 0.237 0.000 2.335 284 G HA2 0.653 4.614 3.960 0.000 0.000 0.316 284 G HA3 0.653 4.614 3.960 0.000 0.000 0.316 284 G C -0.821 174.140 174.900 0.101 0.000 1.129 284 G CA -0.412 44.817 45.100 0.215 0.000 0.899 284 G HN 0.582 nan 8.290 nan 0.000 0.448 285 I N 1.991 122.497 120.570 -0.108 0.000 2.355 285 I HA 0.239 4.409 4.170 0.000 0.000 0.288 285 I C 0.360 176.314 176.117 -0.272 0.000 0.999 285 I CA -0.508 60.615 61.300 -0.295 0.000 1.163 285 I CB 1.836 39.416 38.000 -0.700 0.000 1.316 285 I HN 0.435 nan 8.210 nan 0.000 0.454 286 S N 6.084 121.518 115.700 -0.444 0.000 2.585 286 S HA 0.518 4.988 4.470 0.000 0.000 0.277 286 S C 0.469 174.693 174.600 -0.628 0.000 1.241 286 S CA -0.589 57.069 58.200 -0.904 0.000 1.041 286 S CB 0.916 63.424 63.200 -1.154 0.000 0.987 286 S HN 0.585 nan 8.310 nan 0.000 0.512 287 L N 2.998 123.899 121.223 -0.536 0.000 2.791 287 L HA 0.317 4.657 4.340 0.000 0.000 0.239 287 L C 0.335 177.185 176.870 -0.034 0.000 1.203 287 L CA -0.264 54.439 54.840 -0.228 0.000 1.002 287 L CB -0.225 41.798 42.059 -0.059 0.000 1.295 287 L HN 0.565 nan 8.230 nan 0.000 0.504 288 D N 0.698 120.948 120.400 -0.249 0.000 2.400 288 D HA 0.015 4.655 4.640 0.000 0.000 0.238 288 D C 1.146 177.534 176.300 0.147 0.000 1.157 288 D CA 0.335 54.370 54.000 0.058 0.000 0.889 288 D CB 2.592 43.369 40.800 -0.038 0.000 1.199 288 D HN 0.023 nan 8.370 nan 0.000 0.436 289 V N -1.702 118.356 119.914 0.239 0.000 3.621 289 V HA 0.167 4.287 4.120 0.000 0.000 0.263 289 V C 0.477 176.668 176.094 0.161 0.000 1.272 289 V CA 0.181 62.592 62.300 0.184 0.000 1.080 289 V CB 0.614 32.478 31.823 0.068 0.000 0.816 289 V HN 0.370 nan 8.190 nan 0.000 0.451 290 D N 1.264 121.761 120.400 0.162 0.000 2.381 290 D HA 0.218 4.859 4.640 0.000 0.000 0.235 290 D C 0.751 177.100 176.300 0.081 0.000 1.068 290 D CA -0.338 53.693 54.000 0.051 0.000 0.832 290 D CB 2.315 43.161 40.800 0.075 0.000 1.101 290 D HN 0.211 nan 8.370 nan 0.000 0.515 291 K N 2.998 123.274 120.400 -0.206 0.000 2.097 291 K HA -0.217 4.104 4.320 0.000 0.000 0.206 291 K C 1.592 178.317 176.600 0.207 0.000 1.049 291 K CA 1.268 57.507 56.287 -0.080 0.000 0.933 291 K CB 0.274 32.462 32.500 -0.520 0.000 0.717 291 K HN 0.234 nan 8.250 nan 0.000 0.442 292 Q N 1.008 120.855 119.800 0.077 0.000 2.119 292 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 292 Q C 1.840 177.908 176.000 0.114 0.000 0.972 292 Q CA 1.643 57.493 55.803 0.078 0.000 0.847 292 Q CB 0.071 28.827 28.738 0.030 0.000 0.903 292 Q HN 0.398 nan 8.270 nan 0.000 0.433 293 Q N -1.496 118.390 119.800 0.145 0.000 2.124 293 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 293 Q C 1.549 177.693 176.000 0.241 0.000 0.977 293 Q CA 1.437 57.340 55.803 0.167 0.000 0.850 293 Q CB -0.378 28.461 28.738 0.169 0.000 0.901 293 Q HN 0.504 nan 8.270 nan 0.000 0.429 294 W N 1.863 123.221 121.300 0.097 0.000 2.354 294 W HA -0.159 4.501 4.660 0.000 0.000 0.315 294 W C 1.562 178.175 176.519 0.157 0.000 1.206 294 W CA 1.395 58.811 57.345 0.118 0.000 1.290 294 W CB -0.095 29.455 29.460 0.149 0.000 1.152 294 W HN -0.118 nan 8.180 nan 0.000 0.489 295 K N -0.199 120.175 120.400 -0.043 0.000 2.097 295 K HA -0.179 4.141 4.320 0.000 0.000 0.206 295 K C 1.610 178.116 176.600 -0.157 0.000 1.049 295 K CA 1.703 57.820 56.287 -0.283 0.000 0.933 295 K CB -0.450 31.964 32.500 -0.143 0.000 0.717 295 K HN 0.065 nan 8.250 nan 0.000 0.442 296 D N 0.786 121.164 120.400 -0.036 0.000 2.117 296 D HA -0.138 4.502 4.640 0.000 0.000 0.197 296 D C 1.850 178.132 176.300 -0.029 0.000 0.987 296 D CA 1.348 55.334 54.000 -0.023 0.000 0.829 296 D CB -0.205 40.608 40.800 0.021 0.000 0.961 296 D HN 0.200 nan 8.370 nan 0.000 0.460 297 A N 0.708 123.546 122.820 0.029 0.000 1.902 297 A HA -0.137 4.183 4.320 0.000 0.000 0.217 297 A C 2.388 179.908 177.584 -0.108 0.000 1.181 297 A CA 0.868 52.932 52.037 0.046 0.000 0.623 297 A CB -0.745 18.428 19.000 0.289 0.000 0.818 297 A HN 0.198 nan 8.150 nan 0.000 0.443 298 I N -0.482 119.981 120.570 -0.178 0.000 2.194 298 I HA -0.318 3.852 4.170 0.000 0.000 0.246 298 I C 2.582 178.520 176.117 -0.298 0.000 1.093 298 I CA 2.071 63.158 61.300 -0.354 0.000 1.355 298 I CB -0.239 37.480 38.000 -0.469 0.000 1.046 298 I HN 0.413 nan 8.210 nan 0.000 0.413 299 K N 1.019 121.291 120.400 -0.214 0.000 2.001 299 K HA -0.212 4.108 4.320 0.000 0.000 0.208 299 K C 2.406 178.927 176.600 -0.132 0.000 1.048 299 K CA 1.373 57.563 56.287 -0.162 0.000 0.932 299 K CB -0.103 32.325 32.500 -0.121 0.000 0.715 299 K HN 0.049 nan 8.250 nan 0.000 0.437 300 R N 0.402 120.839 120.500 -0.105 0.000 2.091 300 R HA -0.125 4.215 4.340 0.000 0.000 0.238 300 R C 0.944 177.187 176.300 -0.096 0.000 1.136 300 R CA 2.136 58.189 56.100 -0.078 0.000 0.959 300 R CB -0.015 30.256 30.300 -0.048 0.000 0.856 300 R HN 0.252 nan 8.270 nan 0.000 0.437 301 D N -0.012 120.301 120.400 -0.144 0.000 2.340 301 D HA -0.035 4.606 4.640 0.000 0.000 0.220 301 D C -0.036 176.139 176.300 -0.209 0.000 1.039 301 D CA 1.253 55.148 54.000 -0.175 0.000 0.866 301 D CB 0.237 40.890 40.800 -0.246 0.000 0.913 301 D HN 0.428 nan 8.370 nan 0.000 0.523 302 T N -1.318 113.110 114.554 -0.209 0.000 3.720 302 T HA -0.268 4.083 4.350 0.000 0.000 0.381 302 T C 0.188 174.672 174.700 -0.360 0.000 0.763 302 T CA 0.144 62.118 62.100 -0.209 0.000 1.957 302 T CB -2.585 66.227 68.868 -0.093 0.000 1.767 302 T HN 0.313 nan 8.240 nan 0.000 0.743 303 L N 1.007 121.870 121.223 -0.601 0.000 2.399 303 L HA 0.313 4.653 4.340 0.000 0.000 0.257 303 L C 0.989 177.180 176.870 -1.132 0.000 1.236 303 L CA -0.477 53.644 54.840 -1.199 0.000 1.144 303 L CB 0.195 41.541 42.059 -1.188 0.000 1.379 303 L HN 0.259 nan 8.230 nan 0.000 0.414 304 D N 0.718 120.578 120.400 -0.901 0.000 2.348 304 D HA -0.019 4.621 4.640 0.000 0.000 0.211 304 D C 0.642 176.604 176.300 -0.562 0.000 0.998 304 D CA 0.155 53.819 54.000 -0.559 0.000 0.873 304 D CB 0.166 40.809 40.800 -0.261 0.000 0.925 304 D HN 0.461 nan 8.370 nan 0.000 0.524 305 W N 1.588 122.424 121.300 -0.773 0.000 2.049 305 W HA 0.374 5.034 4.660 0.000 0.000 0.356 305 W C 0.736 177.172 176.519 -0.137 0.000 1.323 305 W CA -1.114 55.987 57.345 -0.406 0.000 1.336 305 W CB 0.193 29.467 29.460 -0.311 0.000 1.176 305 W HN -0.322 nan 8.180 nan 0.000 0.623 306 E N 1.266 121.597 120.200 0.219 0.000 2.442 306 E HA -0.012 4.338 4.350 0.000 0.000 0.262 306 E C -0.672 175.984 176.600 0.094 0.000 1.004 306 E CA 0.457 56.949 56.400 0.154 0.000 0.928 306 E CB 0.460 30.346 29.700 0.309 0.000 0.937 306 E HN 0.336 nan 8.360 nan 0.000 0.446 307 Q N 2.394 122.238 119.800 0.073 0.000 2.323 307 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 307 Q C -0.992 175.235 176.000 0.378 0.000 1.048 307 Q CA -0.960 54.950 55.803 0.179 0.000 0.792 307 Q CB 1.760 30.538 28.738 0.067 0.000 1.280 307 Q HN 0.460 nan 8.270 nan 0.000 0.441 308 V N -1.650 118.464 119.914 0.333 0.000 3.040 308 V HA 0.938 5.058 4.120 0.000 0.000 0.312 308 V C -0.746 175.187 176.094 -0.269 0.000 1.115 308 V CA -0.839 61.541 62.300 0.134 0.000 0.998 308 V CB 2.272 34.101 31.823 0.010 0.000 1.042 308 V HN 0.912 nan 8.190 nan 0.000 0.433 309 C N 3.341 122.192 119.300 -0.749 0.000 3.146 309 C HA 0.609 5.069 4.460 0.000 0.000 0.405 309 C C -0.250 173.917 174.990 -1.372 0.000 1.012 309 C CA 0.350 58.601 59.018 -1.278 0.000 1.217 309 C CB 1.267 27.602 27.740 -2.342 0.000 1.599 309 C HN 1.229 nan 8.230 nan 0.000 0.567 310 D N 2.294 122.093 120.400 -1.002 0.000 2.395 310 D HA 0.171 4.811 4.640 0.000 0.000 0.213 310 D C 0.710 176.649 176.300 -0.601 0.000 1.110 310 D CA -0.160 53.419 54.000 -0.702 0.000 0.835 310 D CB -0.355 40.268 40.800 -0.294 0.000 0.965 310 D HN 0.589 nan 8.370 nan 0.000 0.505 311 F N -0.379 119.419 119.950 -0.253 0.000 3.006 311 F HA -0.178 4.349 4.527 0.000 0.000 0.289 311 F C 1.817 177.555 175.800 -0.103 0.000 0.772 311 F CA 0.452 58.346 58.000 -0.177 0.000 1.162 311 F CB -1.975 36.943 39.000 -0.137 0.000 1.382 311 F HN 0.266 nan 8.300 nan 0.000 0.406 312 G N -0.520 108.248 108.800 -0.054 0.000 2.572 312 G HA2 0.381 4.341 3.960 0.000 0.000 0.216 312 G HA3 0.381 4.341 3.960 0.000 0.000 0.216 312 G C 1.430 176.327 174.900 -0.004 0.000 1.133 312 G CA 0.774 45.866 45.100 -0.015 0.000 0.791 312 G HN 1.324 nan 8.290 nan 0.000 0.538 313 G N 0.352 109.149 108.800 -0.005 0.000 2.547 313 G HA2 -0.324 3.636 3.960 0.000 0.000 0.271 313 G HA3 -0.324 3.636 3.960 0.000 0.000 0.271 313 G C 1.033 175.973 174.900 0.066 0.000 1.209 313 G CA 0.161 45.300 45.100 0.065 0.000 0.959 313 G HN 0.523 nan 8.290 nan 0.000 0.563 314 L N 1.147 122.421 121.223 0.084 0.000 2.353 314 L HA -0.017 4.324 4.340 0.000 0.000 0.220 314 L C 2.234 179.118 176.870 0.023 0.000 1.133 314 L CA 1.313 56.191 54.840 0.064 0.000 0.798 314 L CB -0.389 41.700 42.059 0.050 0.000 0.922 314 L HN 0.450 nan 8.230 nan 0.000 0.445 315 N N -0.845 117.861 118.700 0.008 0.000 2.398 315 N HA -0.025 4.715 4.740 0.000 0.000 0.188 315 N C 0.690 176.203 175.510 0.005 0.000 1.122 315 N CA 0.150 53.203 53.050 0.005 0.000 0.866 315 N CB 0.230 38.716 38.487 -0.002 0.000 0.970 315 N HN 0.039 nan 8.380 nan 0.000 0.462 316 S N 1.320 117.017 115.700 -0.004 0.000 2.544 316 S HA -0.031 4.439 4.470 0.000 0.000 0.290 316 S C 1.353 175.959 174.600 0.010 0.000 1.276 316 S CA -0.285 57.903 58.200 -0.019 0.000 1.075 316 S CB 0.683 63.847 63.200 -0.060 0.000 0.849 316 S HN 0.105 nan 8.310 nan 0.000 0.494 317 E N 3.511 123.726 120.200 0.026 0.000 2.118 317 E HA -0.128 4.222 4.350 0.000 0.000 0.195 317 E C 2.040 178.698 176.600 0.095 0.000 0.992 317 E CA 0.995 57.432 56.400 0.060 0.000 0.804 317 E CB -0.497 29.250 29.700 0.078 0.000 0.741 317 E HN 0.588 nan 8.360 nan 0.000 0.458 318 V N 1.139 121.111 119.914 0.096 0.000 2.469 318 V HA -0.249 3.871 4.120 0.000 0.000 0.251 318 V C 2.182 178.377 176.094 0.169 0.000 1.064 318 V CA 2.000 64.403 62.300 0.171 0.000 1.066 318 V CB -0.454 31.404 31.823 0.059 0.000 0.667 318 V HN 0.280 nan 8.190 nan 0.000 0.461 319 A N -0.396 122.458 122.820 0.056 0.000 1.930 319 A HA -0.196 4.124 4.320 0.000 0.000 0.217 319 A C 2.228 179.814 177.584 0.004 0.000 1.175 319 A CA 1.892 53.915 52.037 -0.023 0.000 0.627 319 A CB -0.416 18.568 19.000 -0.027 0.000 0.815 319 A HN 0.621 nan 8.150 nan 0.000 0.443 320 K N -0.699 119.724 120.400 0.039 0.000 2.031 320 K HA -0.095 4.226 4.320 0.000 0.000 0.205 320 K C 2.197 178.826 176.600 0.047 0.000 1.049 320 K CA 1.174 57.483 56.287 0.037 0.000 0.939 320 K CB -0.187 32.335 32.500 0.038 0.000 0.717 320 K HN 0.360 nan 8.250 nan 0.000 0.438 321 Q N 0.005 119.861 119.800 0.093 0.000 2.124 321 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 321 Q C 1.459 177.407 176.000 -0.086 0.000 0.977 321 Q CA 1.583 57.417 55.803 0.052 0.000 0.850 321 Q CB -0.143 28.681 28.738 0.144 0.000 0.901 321 Q HN 0.455 nan 8.270 nan 0.000 0.429 322 Y N 0.356 120.640 120.300 -0.026 0.000 2.461 322 Y HA 0.098 4.648 4.550 0.000 0.000 0.277 322 Y C 0.550 176.374 175.900 -0.127 0.000 1.182 322 Y CA -0.133 57.919 58.100 -0.080 0.000 1.276 322 Y CB 0.347 38.701 38.460 -0.177 0.000 1.087 322 Y HN -0.091 nan 8.280 nan 0.000 0.519 323 S N 0.830 116.530 115.700 0.001 0.000 3.631 323 S HA -0.158 4.312 4.470 0.000 0.000 0.366 323 S C -0.042 174.560 174.600 0.003 0.000 0.993 323 S CA 0.026 58.236 58.200 0.017 0.000 1.167 323 S CB -1.659 61.565 63.200 0.040 0.000 0.909 323 S HN 0.214 nan 8.310 nan 0.000 0.478 324 I N 2.465 122.964 120.570 -0.118 0.000 2.494 324 I HA 0.043 4.213 4.170 0.000 0.000 0.289 324 I C 1.364 177.418 176.117 -0.105 0.000 1.106 324 I CA 0.269 61.410 61.300 -0.265 0.000 1.369 324 I CB -0.498 37.245 38.000 -0.430 0.000 1.410 324 I HN 0.527 nan 8.210 nan 0.000 0.523 325 Y N 5.733 125.995 120.300 -0.063 0.000 2.481 325 Y HA 0.346 4.896 4.550 0.000 0.000 0.258 325 Y C 0.497 176.395 175.900 -0.003 0.000 1.103 325 Y CA -0.607 57.479 58.100 -0.024 0.000 1.287 325 Y CB 0.017 38.467 38.460 -0.017 0.000 1.108 325 Y HN 0.539 nan 8.280 nan 0.000 0.529 326 K N 1.043 121.295 120.400 -0.247 0.000 2.575 326 K HA 0.607 4.927 4.320 0.000 0.000 0.279 326 K C -1.453 175.042 176.600 -0.175 0.000 0.969 326 K CA -0.942 55.282 56.287 -0.104 0.000 0.868 326 K CB 2.034 34.545 32.500 0.019 0.000 1.457 326 K HN 0.238 nan 8.250 nan 0.000 0.426 327 I N -1.722 118.803 120.570 -0.074 0.000 2.646 327 I HA 0.573 4.743 4.170 0.000 0.000 0.299 327 I C -2.551 173.550 176.117 -0.027 0.000 1.036 327 I CA -2.709 58.551 61.300 -0.066 0.000 1.074 327 I CB 1.919 39.864 38.000 -0.092 0.000 1.258 327 I HN 0.494 nan 8.210 nan 0.000 0.430 328 P HA 0.375 nan 4.420 nan 0.000 0.272 328 P C -0.835 176.463 177.300 -0.004 0.000 1.230 328 P CA -0.082 63.040 63.100 0.037 0.000 0.788 328 P CB 1.210 32.943 31.700 0.055 0.000 0.949 329 A N 1.598 124.450 122.820 0.053 0.000 2.594 329 A HA 0.737 5.057 4.320 0.000 0.000 0.291 329 A C -0.935 176.747 177.584 0.163 0.000 1.105 329 A CA -0.527 51.519 52.037 0.015 0.000 0.694 329 A CB 1.475 20.383 19.000 -0.153 0.000 1.291 329 A HN 0.766 nan 8.150 nan 0.000 0.410 330 N N -0.558 118.215 118.700 0.123 0.000 2.732 330 N HA 0.765 5.505 4.740 0.000 0.000 0.259 330 N C -1.298 174.294 175.510 0.136 0.000 1.402 330 N CA -0.521 52.616 53.050 0.146 0.000 0.829 330 N CB 1.581 40.092 38.487 0.040 0.000 1.495 330 N HN 0.952 nan 8.380 nan 0.000 0.511 331 I N -0.435 120.206 120.570 0.118 0.000 2.775 331 I HA 0.545 4.715 4.170 0.000 0.000 0.295 331 I C -2.048 174.103 176.117 0.057 0.000 1.287 331 I CA -1.090 60.285 61.300 0.125 0.000 1.029 331 I CB 1.863 40.013 38.000 0.250 0.000 1.282 331 I HN 0.648 nan 8.210 nan 0.000 0.426 332 L N 7.806 129.060 121.223 0.051 0.000 2.333 332 L HA 0.647 4.987 4.340 0.000 0.000 0.280 332 L C -1.668 175.228 176.870 0.043 0.000 1.004 332 L CA -0.258 54.591 54.840 0.015 0.000 0.820 332 L CB 1.540 43.593 42.059 -0.009 0.000 1.247 332 L HN 0.463 nan 8.230 nan 0.000 0.416 333 L N 3.730 124.977 121.223 0.041 0.000 2.334 333 L HA 0.623 4.963 4.340 0.000 0.000 0.276 333 L C 0.567 177.466 176.870 0.050 0.000 1.014 333 L CA -0.756 54.126 54.840 0.070 0.000 0.815 333 L CB 1.942 44.066 42.059 0.108 0.000 1.268 333 L HN 0.784 nan 8.230 nan 0.000 0.428 334 S N 0.086 115.821 115.700 0.059 0.000 2.608 334 S HA 0.048 4.518 4.470 0.000 0.000 0.261 334 S C 1.236 175.886 174.600 0.082 0.000 1.314 334 S CA -0.041 58.193 58.200 0.057 0.000 0.992 334 S CB 1.265 64.494 63.200 0.049 0.000 0.935 334 S HN 0.759 nan 8.310 nan 0.000 0.564 335 S N 0.119 115.870 115.700 0.084 0.000 2.442 335 S HA -0.151 4.319 4.470 0.000 0.000 0.236 335 S C 1.054 175.719 174.600 0.108 0.000 1.007 335 S CA 0.992 59.250 58.200 0.098 0.000 0.965 335 S CB -0.849 62.411 63.200 0.101 0.000 0.773 335 S HN 0.911 nan 8.310 nan 0.000 0.504 336 D N 0.360 120.834 120.400 0.123 0.000 2.328 336 D HA 0.249 4.889 4.640 0.000 0.000 0.226 336 D C 1.366 177.808 176.300 0.237 0.000 1.066 336 D CA 0.549 54.646 54.000 0.163 0.000 0.861 336 D CB -0.601 40.312 40.800 0.189 0.000 0.912 336 D HN 0.586 nan 8.370 nan 0.000 0.521 337 G N -0.028 108.895 108.800 0.205 0.000 2.175 337 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 337 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 337 G C 0.251 175.319 174.900 0.280 0.000 0.982 337 G CA 0.101 45.350 45.100 0.248 0.000 0.641 337 G HN 0.515 nan 8.290 nan 0.000 0.527 338 K N 0.615 121.126 120.400 0.186 0.000 2.326 338 K HA 0.580 4.900 4.320 0.000 0.000 0.275 338 K C 0.815 177.441 176.600 0.044 0.000 1.018 338 K CA -0.451 55.849 56.287 0.020 0.000 0.962 338 K CB 0.254 32.708 32.500 -0.077 0.000 0.953 338 K HN 0.243 nan 8.250 nan 0.000 0.475 339 I N 6.879 127.463 120.570 0.024 0.000 2.421 339 I HA -0.032 4.138 4.170 0.000 0.000 0.291 339 I C 0.853 176.980 176.117 0.017 0.000 1.089 339 I CA 0.061 61.390 61.300 0.048 0.000 1.354 339 I CB 0.339 38.371 38.000 0.054 0.000 1.413 339 I HN 0.589 nan 8.210 nan 0.000 0.513 340 L N 6.350 127.588 121.223 0.025 0.000 2.168 340 L HA 0.332 4.672 4.340 0.000 0.000 0.203 340 L C 0.927 177.804 176.870 0.012 0.000 1.078 340 L CA 0.360 55.205 54.840 0.009 0.000 0.780 340 L CB -0.171 41.890 42.059 0.004 0.000 0.939 340 L HN 0.735 nan 8.230 nan 0.000 0.451 341 A N -0.444 122.391 122.820 0.025 0.000 2.597 341 A HA 0.667 4.987 4.320 0.000 0.000 0.292 341 A C -1.443 176.168 177.584 0.045 0.000 1.057 341 A CA -0.668 51.384 52.037 0.026 0.000 0.674 341 A CB 1.398 20.405 19.000 0.012 0.000 1.278 341 A HN -0.015 nan 8.150 nan 0.000 0.416 342 K N 1.045 121.474 120.400 0.048 0.000 2.426 342 K HA 0.587 4.907 4.320 0.000 0.000 0.251 342 K C -0.674 175.955 176.600 0.049 0.000 0.941 342 K CA -1.004 55.320 56.287 0.062 0.000 0.808 342 K CB 1.394 33.941 32.500 0.078 0.000 1.265 342 K HN 0.642 nan 8.250 nan 0.000 0.432 343 N N 1.206 119.931 118.700 0.042 0.000 2.740 343 N HA -0.197 4.543 4.740 0.000 0.000 0.248 343 N C -0.970 174.555 175.510 0.025 0.000 1.062 343 N CA 0.717 53.785 53.050 0.030 0.000 0.704 343 N CB -1.255 37.254 38.487 0.037 0.000 0.968 343 N HN 0.500 nan 8.380 nan 0.000 0.547 344 L N 0.442 121.674 121.223 0.015 0.000 2.371 344 L HA 0.410 4.750 4.340 0.000 0.000 0.272 344 L C 1.278 178.147 176.870 -0.002 0.000 1.124 344 L CA -0.209 54.634 54.840 0.005 0.000 0.816 344 L CB 0.844 42.900 42.059 -0.006 0.000 1.129 344 L HN 0.247 nan 8.230 nan 0.000 0.448 345 R N 1.556 122.056 120.500 0.000 0.000 2.795 345 R HA 0.726 5.066 4.340 0.000 0.000 0.268 345 R C 0.127 176.426 176.300 -0.001 0.000 1.041 345 R CA -0.150 55.949 56.100 -0.003 0.000 0.927 345 R CB 0.929 31.231 30.300 0.004 0.000 1.235 345 R HN 0.668 nan 8.270 nan 0.000 0.463 346 G N 1.119 109.918 108.800 -0.002 0.000 2.596 346 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 346 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 346 G C 0.588 175.489 174.900 0.002 0.000 1.240 346 G CA 0.590 45.691 45.100 0.001 0.000 0.985 346 G HN 0.700 nan 8.290 nan 0.000 0.555 347 E N 0.392 120.595 120.200 0.004 0.000 2.110 347 E HA -0.106 4.244 4.350 0.000 0.000 0.193 347 E C 2.278 178.880 176.600 0.003 0.000 0.988 347 E CA 1.527 57.930 56.400 0.005 0.000 0.804 347 E CB -0.342 29.361 29.700 0.006 0.000 0.745 347 E HN 0.746 nan 8.360 nan 0.000 0.458 348 E N 0.515 120.716 120.200 0.001 0.000 2.077 348 E HA -0.186 4.164 4.350 0.000 0.000 0.193 348 E C 2.154 178.749 176.600 -0.008 0.000 0.989 348 E CA 0.699 57.099 56.400 -0.002 0.000 0.800 348 E CB -0.037 29.663 29.700 0.001 0.000 0.746 348 E HN 0.096 nan 8.360 nan 0.000 0.452 349 L N 1.516 122.733 121.223 -0.010 0.000 2.017 349 L HA -0.177 4.164 4.340 0.000 0.000 0.208 349 L C 1.997 178.853 176.870 -0.023 0.000 1.073 349 L CA 1.915 56.741 54.840 -0.023 0.000 0.745 349 L CB -0.382 41.660 42.059 -0.027 0.000 0.894 349 L HN -0.019 nan 8.230 nan 0.000 0.432 350 K N -0.247 120.151 120.400 -0.003 0.000 2.044 350 K HA -0.224 4.096 4.320 0.000 0.000 0.210 350 K C 2.035 178.645 176.600 0.016 0.000 1.049 350 K CA 2.077 58.377 56.287 0.021 0.000 0.927 350 K CB -0.271 32.249 32.500 0.033 0.000 0.713 350 K HN 0.421 nan 8.250 nan 0.000 0.443 351 K N 0.793 121.196 120.400 0.005 0.000 2.097 351 K HA -0.069 4.251 4.320 0.000 0.000 0.205 351 K C 2.057 178.647 176.600 -0.017 0.000 1.050 351 K CA 0.776 57.064 56.287 0.001 0.000 0.938 351 K CB -0.015 32.485 32.500 0.000 0.000 0.718 351 K HN 0.082 nan 8.250 nan 0.000 0.442 352 K N 0.902 121.285 120.400 -0.029 0.000 2.026 352 K HA -0.093 4.227 4.320 0.000 0.000 0.208 352 K C 2.158 178.713 176.600 -0.075 0.000 1.048 352 K CA 1.009 57.270 56.287 -0.044 0.000 0.929 352 K CB -0.210 32.265 32.500 -0.041 0.000 0.713 352 K HN 0.109 nan 8.250 nan 0.000 0.439 353 I N 1.697 122.202 120.570 -0.109 0.000 2.202 353 I HA -0.192 3.978 4.170 0.000 0.000 0.242 353 I C 2.139 178.133 176.117 -0.205 0.000 1.091 353 I CA 1.295 62.461 61.300 -0.223 0.000 1.368 353 I CB -1.254 36.531 38.000 -0.360 0.000 1.058 353 I HN 0.232 nan 8.210 nan 0.000 0.410 354 E N 0.940 121.097 120.200 -0.072 0.000 2.070 354 E HA -0.255 4.096 4.350 0.000 0.000 0.197 354 E C 1.919 178.510 176.600 -0.015 0.000 1.004 354 E CA 1.476 57.890 56.400 0.023 0.000 0.805 354 E CB -0.168 29.572 29.700 0.065 0.000 0.744 354 E HN 0.484 nan 8.360 nan 0.000 0.451 355 N N 0.700 119.379 118.700 -0.034 0.000 2.120 355 N HA -0.137 4.603 4.740 0.000 0.000 0.188 355 N C 1.890 177.362 175.510 -0.063 0.000 1.024 355 N CA 0.926 53.952 53.050 -0.041 0.000 0.852 355 N CB -0.248 38.217 38.487 -0.036 0.000 1.003 355 N HN 0.188 nan 8.380 nan 0.000 0.424 356 I N 0.326 120.850 120.570 -0.076 0.000 2.163 356 I HA -0.231 3.939 4.170 0.000 0.000 0.243 356 I C 2.025 178.082 176.117 -0.100 0.000 1.085 356 I CA 0.821 62.072 61.300 -0.081 0.000 1.347 356 I CB -0.240 37.714 38.000 -0.077 0.000 1.044 356 I HN -0.076 nan 8.210 nan 0.000 0.408 357 V N 0.612 120.482 119.914 -0.073 0.000 2.343 357 V HA -0.285 3.835 4.120 0.000 0.000 0.247 357 V C 2.293 178.319 176.094 -0.113 0.000 1.051 357 V CA 1.958 64.254 62.300 -0.008 0.000 1.036 357 V CB -0.663 31.231 31.823 0.118 0.000 0.654 357 V HN 0.445 nan 8.190 nan 0.000 0.451 358 E N -0.258 119.895 120.200 -0.079 0.000 2.150 358 E HA -0.209 4.141 4.350 0.000 0.000 0.193 358 E C 2.185 178.692 176.600 -0.155 0.000 0.985 358 E CA 1.093 57.441 56.400 -0.087 0.000 0.814 358 E CB -0.111 29.566 29.700 -0.039 0.000 0.752 358 E HN 0.675 nan 8.360 nan 0.000 0.466 359 E N 0.516 120.613 120.200 -0.172 0.000 2.268 359 E HA -0.022 4.328 4.350 0.000 0.000 0.195 359 E C 0.612 177.034 176.600 -0.297 0.000 0.995 359 E CA 0.281 56.574 56.400 -0.178 0.000 0.836 359 E CB -0.111 29.513 29.700 -0.127 0.000 0.763 359 E HN 0.242 nan 8.360 nan 0.000 0.491 360 A N 0.000 122.465 122.820 -0.592 0.000 2.254 360 A HA 0.000 4.320 4.320 0.000 0.000 0.244 360 A CA 0.000 51.336 52.037 -1.169 0.000 0.836 360 A CB 0.000 18.616 19.000 -0.640 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486