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 1oy3_1_C DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHRIEE KRKRTYETFK SIMKKSPFNG PTEPR 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.696 174.700 -0.007 0.000 1.109 191 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 191 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 192 A N 1.556 124.373 122.820 -0.005 0.000 1.827 192 A HA 0.362 4.688 4.320 0.010 0.000 0.215 192 A C 0.922 178.504 177.584 -0.004 0.000 1.212 192 A CA 1.469 53.504 52.037 -0.004 0.000 0.624 192 A CB -0.190 18.808 19.000 -0.003 0.000 0.853 192 A HN 0.892 nan 8.150 nan 0.000 0.450 193 E N -2.044 118.154 120.200 -0.003 0.000 2.407 193 E HA 0.552 4.908 4.350 0.010 0.000 0.279 193 E C -2.103 174.495 176.600 -0.004 0.000 1.012 193 E CA -0.571 55.827 56.400 -0.003 0.000 0.800 193 E CB 1.091 30.790 29.700 -0.001 0.000 1.276 193 E HN 0.296 nan 8.360 nan 0.000 0.452 194 L N 3.238 124.458 121.223 -0.005 0.000 2.325 194 L HA 0.579 4.925 4.340 0.010 0.000 0.281 194 L C -0.519 176.348 176.870 -0.006 0.000 1.004 194 L CA -0.543 54.293 54.840 -0.007 0.000 0.823 194 L CB 1.544 43.597 42.059 -0.010 0.000 1.236 194 L HN 0.399 nan 8.230 nan 0.000 0.415 195 K N 4.663 125.060 120.400 -0.005 0.000 2.565 195 K HA 0.488 4.814 4.320 0.010 0.000 0.251 195 K C -1.518 175.081 176.600 -0.001 0.000 0.956 195 K CA -0.534 55.752 56.287 -0.002 0.000 0.809 195 K CB 1.985 34.486 32.500 0.002 0.000 1.267 195 K HN 0.519 nan 8.250 nan 0.000 0.438 196 I N 5.062 125.631 120.570 -0.002 0.000 2.312 196 I HA 0.098 4.274 4.170 0.010 0.000 0.291 196 I C 0.821 176.947 176.117 0.014 0.000 1.031 196 I CA -0.717 60.586 61.300 0.004 0.000 1.293 196 I CB 0.876 38.876 38.000 -0.000 0.000 1.403 196 I HN 0.776 nan 8.210 nan 0.000 0.484 197 C N 4.730 124.042 119.300 0.020 0.000 2.507 197 C HA 0.204 4.670 4.460 0.010 0.000 0.280 197 C C 1.169 176.176 174.990 0.028 0.000 1.345 197 C CA 0.047 59.079 59.018 0.022 0.000 1.736 197 C CB -0.578 27.175 27.740 0.023 0.000 2.060 197 C HN 0.774 nan 8.230 nan 0.000 0.498 198 R N -0.811 119.711 120.500 0.037 0.000 2.687 198 R HA 0.561 4.907 4.340 0.010 0.000 0.265 198 R C -2.320 174.017 176.300 0.063 0.000 1.048 198 R CA -0.174 55.952 56.100 0.044 0.000 0.884 198 R CB 1.266 31.589 30.300 0.038 0.000 1.258 198 R HN 0.033 nan 8.270 nan 0.000 0.469 199 V N 3.391 123.345 119.914 0.066 0.000 2.962 199 V HA 0.264 4.390 4.120 0.010 0.000 0.313 199 V C 0.607 176.742 176.094 0.068 0.000 1.099 199 V CA -0.800 61.552 62.300 0.087 0.000 0.971 199 V CB 2.034 33.923 31.823 0.110 0.000 1.028 199 V HN 0.976 nan 8.190 nan 0.000 0.430 200 N N 2.532 121.276 118.700 0.072 0.000 2.457 200 N HA -0.033 4.713 4.740 0.010 0.000 0.180 200 N C 0.351 175.875 175.510 0.022 0.000 1.050 200 N CA 0.210 53.276 53.050 0.027 0.000 0.906 200 N CB 0.582 39.065 38.487 -0.008 0.000 0.968 200 N HN 0.847 nan 8.380 nan 0.000 0.445 201 R N -0.788 119.747 120.500 0.059 0.000 2.634 201 R HA 0.254 4.600 4.340 0.010 0.000 0.263 201 R C -1.517 174.858 176.300 0.126 0.000 1.060 201 R CA -0.740 55.395 56.100 0.059 0.000 0.898 201 R CB 0.144 30.475 30.300 0.052 0.000 1.253 201 R HN -0.044 nan 8.270 nan 0.000 0.461 202 N N 0.041 118.765 118.700 0.041 0.000 2.275 202 N HA 0.095 4.841 4.740 0.010 0.000 0.236 202 N C -1.081 174.154 175.510 -0.459 0.000 1.154 202 N CA -0.197 52.862 53.050 0.015 0.000 0.866 202 N CB 0.998 39.478 38.487 -0.013 0.000 1.093 202 N HN 0.674 nan 8.380 nan 0.000 0.515 203 S N -2.490 112.908 115.700 -0.503 0.000 2.596 203 S HA 0.937 5.413 4.470 0.010 0.000 0.270 203 S C -0.379 173.972 174.600 -0.416 0.000 1.155 203 S CA -0.383 57.293 58.200 -0.872 0.000 0.827 203 S CB 2.025 64.960 63.200 -0.442 0.000 1.130 203 S HN 0.483 nan 8.310 nan 0.000 0.467 204 G N 0.092 108.709 108.800 -0.304 0.000 2.451 204 G HA2 0.521 4.487 3.960 0.010 0.000 0.292 204 G HA3 0.521 4.487 3.960 0.010 0.000 0.292 204 G C -0.904 174.096 174.900 0.166 0.000 1.427 204 G CA -0.163 45.002 45.100 0.109 0.000 0.792 204 G HN 1.249 nan 8.290 nan 0.000 0.498 205 S N -1.238 114.577 115.700 0.193 0.000 2.560 205 S HA 0.139 4.615 4.470 0.010 0.000 0.284 205 S C 1.970 176.764 174.600 0.323 0.000 1.327 205 S CA 0.220 58.532 58.200 0.187 0.000 1.055 205 S CB -0.120 63.157 63.200 0.128 0.000 0.868 205 S HN 1.688 nan 8.310 nan 0.000 0.506 206 C N 4.834 124.256 119.300 0.202 0.000 2.449 206 C HA 0.154 4.620 4.460 0.010 0.000 0.283 206 C C 2.010 177.001 174.990 0.002 0.000 1.453 206 C CA -0.095 58.963 59.018 0.067 0.000 1.779 206 C CB -1.860 25.863 27.740 -0.028 0.000 1.779 206 C HN 0.837 nan 8.230 nan 0.000 0.546 207 L N 1.514 122.778 121.223 0.068 0.000 2.599 207 L HA 0.290 4.636 4.340 0.010 0.000 0.230 207 L C 1.722 178.639 176.870 0.078 0.000 1.141 207 L CA 0.807 55.675 54.840 0.046 0.000 0.877 207 L CB -1.160 40.928 42.059 0.049 0.000 1.009 207 L HN 0.725 nan 8.230 nan 0.000 0.447 208 G N -0.273 108.619 108.800 0.155 0.000 2.796 208 G HA2 -0.013 3.953 3.960 0.010 0.000 0.226 208 G HA3 -0.013 3.953 3.960 0.010 0.000 0.226 208 G C 0.648 175.623 174.900 0.124 0.000 1.381 208 G CA -0.328 44.873 45.100 0.168 0.000 0.867 208 G HN 0.599 nan 8.290 nan 0.000 0.552 209 G N -1.671 107.191 108.800 0.102 0.000 2.195 209 G HA2 -0.171 3.795 3.960 0.010 0.000 0.246 209 G HA3 -0.171 3.795 3.960 0.010 0.000 0.246 209 G C 0.096 175.040 174.900 0.074 0.000 0.984 209 G CA 1.065 46.215 45.100 0.084 0.000 0.633 209 G HN 1.323 nan 8.290 nan 0.000 0.525 210 D N 1.182 121.631 120.400 0.083 0.000 2.348 210 D HA 0.372 5.018 4.640 0.010 0.000 0.253 210 D C 0.523 176.824 176.300 0.003 0.000 1.161 210 D CA 0.044 54.083 54.000 0.064 0.000 0.876 210 D CB 1.362 42.230 40.800 0.113 0.000 1.160 210 D HN 0.562 nan 8.370 nan 0.000 0.459 211 E N 2.517 122.718 120.200 0.003 0.000 2.290 211 E HA 0.173 4.529 4.350 0.010 0.000 0.277 211 E C -0.618 175.932 176.600 -0.083 0.000 1.035 211 E CA -0.436 55.939 56.400 -0.040 0.000 0.873 211 E CB 0.514 30.252 29.700 0.062 0.000 1.029 211 E HN 0.255 nan 8.360 nan 0.000 0.419 212 I N 4.818 125.175 120.570 -0.355 0.000 2.474 212 I HA 0.275 4.451 4.170 0.010 0.000 0.294 212 I C -0.704 175.270 176.117 -0.238 0.000 1.005 212 I CA -0.685 60.395 61.300 -0.366 0.000 1.113 212 I CB 1.015 38.504 38.000 -0.852 0.000 1.289 212 I HN 0.544 nan 8.210 nan 0.000 0.436 213 F N 5.995 125.816 119.950 -0.215 0.000 2.385 213 F HA 0.463 4.991 4.527 0.002 0.000 0.360 213 F C 0.073 175.838 175.800 -0.058 0.000 1.122 213 F CA -0.571 57.356 58.000 -0.122 0.000 1.090 213 F CB 1.298 40.248 39.000 -0.083 0.000 1.150 213 F HN 0.217 nan 8.300 nan 0.000 0.472 214 L N 5.869 127.123 121.223 0.052 0.000 2.325 214 L HA 0.578 4.924 4.340 0.010 0.000 0.281 214 L C -1.448 175.455 176.870 0.056 0.000 1.004 214 L CA -0.522 54.376 54.840 0.096 0.000 0.823 214 L CB 0.923 43.098 42.059 0.193 0.000 1.236 214 L HN 0.461 nan 8.230 nan 0.000 0.415 215 L N 5.646 126.907 121.223 0.064 0.000 2.282 215 L HA 0.580 4.926 4.340 0.010 0.000 0.288 215 L C -0.171 176.720 176.870 0.036 0.000 1.033 215 L CA -0.624 54.247 54.840 0.052 0.000 0.807 215 L CB 1.276 43.371 42.059 0.059 0.000 1.209 215 L HN 0.772 nan 8.230 nan 0.000 0.423 216 C N -0.767 118.549 119.300 0.027 0.000 3.336 216 C HA 0.640 5.106 4.460 0.010 0.000 0.352 216 C C -0.377 174.623 174.990 0.016 0.000 1.567 216 C CA -1.013 58.014 59.018 0.015 0.000 1.328 216 C CB 1.696 29.437 27.740 0.001 0.000 1.922 216 C HN 0.622 nan 8.230 nan 0.000 0.439 217 D N 0.634 121.040 120.400 0.009 0.000 2.383 217 D HA 0.273 4.919 4.640 0.010 0.000 0.248 217 D C -0.248 176.056 176.300 0.007 0.000 1.170 217 D CA -0.135 53.870 54.000 0.009 0.000 0.977 217 D CB 0.624 41.428 40.800 0.006 0.000 1.120 217 D HN 0.667 nan 8.370 nan 0.000 0.481 218 K N 0.500 120.904 120.400 0.007 0.000 2.530 218 K HA 0.114 4.440 4.320 0.010 0.000 0.280 218 K C -0.361 176.241 176.600 0.004 0.000 1.004 218 K CA 0.085 56.375 56.287 0.005 0.000 1.071 218 K CB 0.049 32.550 32.500 0.002 0.000 0.876 218 K HN 0.283 nan 8.250 nan 0.000 0.487 219 V N 0.544 120.461 119.914 0.006 0.000 3.156 219 V HA 0.461 4.587 4.120 0.010 0.000 0.311 219 V C -1.429 174.672 176.094 0.012 0.000 1.208 219 V CA -1.088 61.217 62.300 0.009 0.000 1.063 219 V CB 2.089 33.920 31.823 0.014 0.000 1.098 219 V HN 0.641 nan 8.190 nan 0.000 0.452 220 Q N 1.227 121.037 119.800 0.016 0.000 2.368 220 Q HA 0.334 4.680 4.340 0.010 0.000 0.263 220 Q C 0.716 176.736 176.000 0.034 0.000 1.009 220 Q CA -0.333 55.480 55.803 0.016 0.000 0.818 220 Q CB 1.819 30.561 28.738 0.006 0.000 1.239 220 Q HN 1.016 nan 8.270 nan 0.000 0.464 221 K N 1.855 122.280 120.400 0.042 0.000 2.160 221 K HA -0.208 4.118 4.320 0.010 0.000 0.206 221 K C 0.926 177.558 176.600 0.054 0.000 1.047 221 K CA 1.840 58.171 56.287 0.073 0.000 0.930 221 K CB 0.240 32.779 32.500 0.064 0.000 0.720 221 K HN 0.411 nan 8.250 nan 0.000 0.450 222 E N 0.886 121.098 120.200 0.020 0.000 2.478 222 E HA -0.081 4.275 4.350 0.010 0.000 0.194 222 E C -0.171 176.421 176.600 -0.014 0.000 1.045 222 E CA 0.624 57.020 56.400 -0.006 0.000 0.868 222 E CB 0.096 29.789 29.700 -0.012 0.000 0.885 222 E HN 0.366 nan 8.360 nan 0.000 0.505 223 D N 0.361 120.761 120.400 0.001 0.000 2.739 223 D HA 0.366 5.012 4.640 0.010 0.000 0.335 223 D C -1.429 174.876 176.300 0.009 0.000 1.216 223 D CA -0.525 53.470 54.000 -0.008 0.000 0.808 223 D CB -0.144 40.649 40.800 -0.012 0.000 1.121 223 D HN 0.084 nan 8.370 nan 0.000 0.499 224 I N 0.798 121.387 120.570 0.032 0.000 2.828 224 I HA 0.423 4.599 4.170 0.010 0.000 0.295 224 I C -1.890 174.315 176.117 0.148 0.000 1.459 224 I CA -0.391 60.952 61.300 0.072 0.000 1.015 224 I CB 1.727 39.786 38.000 0.099 0.000 1.345 224 I HN 0.194 nan 8.210 nan 0.000 0.449 225 E N 5.200 125.480 120.200 0.134 0.000 2.445 225 E HA 0.683 5.039 4.350 0.010 0.000 0.279 225 E C -1.872 174.784 176.600 0.093 0.000 1.018 225 E CA -0.991 55.532 56.400 0.205 0.000 0.816 225 E CB 2.157 31.887 29.700 0.049 0.000 1.356 225 E HN 0.254 nan 8.360 nan 0.000 0.462 226 V N 2.125 122.079 119.914 0.067 0.000 2.313 226 V HA 0.209 4.335 4.120 0.010 0.000 0.278 226 V C -1.341 174.755 176.094 0.003 0.000 1.017 226 V CA -0.710 61.478 62.300 -0.186 0.000 0.823 226 V CB 0.342 31.728 31.823 -0.728 0.000 1.010 226 V HN 0.602 nan 8.190 nan 0.000 0.443 227 Y N 6.048 126.244 120.300 -0.174 0.000 2.404 227 Y HA 0.601 5.157 4.550 0.009 0.000 0.344 227 Y C -0.673 175.127 175.900 -0.167 0.000 0.970 227 Y CA -1.685 56.351 58.100 -0.106 0.000 1.180 227 Y CB 0.734 39.135 38.460 -0.098 0.000 1.138 227 Y HN 0.507 nan 8.280 nan 0.000 0.510 228 F N 3.943 123.689 119.950 -0.340 0.000 2.408 228 F HA 0.504 5.037 4.527 0.010 0.000 0.344 228 F C 0.421 175.852 175.800 -0.615 0.000 1.112 228 F CA -0.275 57.549 58.000 -0.293 0.000 1.096 228 F CB 1.555 40.547 39.000 -0.013 0.000 1.129 228 F HN 0.475 nan 8.300 nan 0.000 0.486 229 T N 0.175 114.639 114.554 -0.151 0.000 2.903 229 T HA 0.921 5.277 4.350 0.010 0.000 0.299 229 T C -0.485 174.401 174.700 0.309 0.000 1.093 229 T CA -0.876 61.145 62.100 -0.131 0.000 1.002 229 T CB 1.862 70.539 68.868 -0.318 0.000 1.127 229 T HN 0.881 nan 8.240 nan 0.000 0.488 230 G N 0.744 109.793 108.800 0.415 0.000 2.682 230 G HA2 0.678 4.644 3.960 0.010 0.000 0.290 230 G HA3 0.678 4.644 3.960 0.010 0.000 0.290 230 G C -3.320 171.761 174.900 0.302 0.000 1.425 230 G CA -1.494 43.863 45.100 0.428 0.000 0.807 230 G HN 0.655 nan 8.290 nan 0.000 0.482 231 P HA 0.270 nan 4.420 nan 0.000 0.258 231 P C 0.853 178.262 177.300 0.183 0.000 1.187 231 P CA 1.795 64.993 63.100 0.164 0.000 0.767 231 P CB 0.749 32.526 31.700 0.127 0.000 0.770 232 G N 1.654 110.545 108.800 0.152 0.000 2.273 232 G HA2 -0.205 3.761 3.960 0.010 0.000 0.280 232 G HA3 -0.205 3.761 3.960 0.010 0.000 0.280 232 G C -0.648 174.391 174.900 0.231 0.000 1.047 232 G CA -0.132 45.055 45.100 0.144 0.000 0.869 232 G HN 0.570 nan 8.290 nan 0.000 0.502 233 W N -0.018 121.288 121.300 0.010 0.000 3.707 233 W HA 0.566 5.231 4.660 0.007 0.000 0.294 233 W C -0.794 175.725 176.519 -0.000 0.000 1.248 233 W CA -0.501 56.836 57.345 -0.013 0.000 1.217 233 W CB 0.889 30.319 29.460 -0.051 0.000 1.306 233 W HN 0.523 nan 8.180 nan 0.000 0.532 234 E N 4.077 123.672 120.200 -1.008 0.000 2.390 234 E HA 0.910 5.266 4.350 0.010 0.000 0.277 234 E C -1.413 174.526 176.600 -1.101 0.000 0.939 234 E CA -1.207 54.592 56.400 -1.003 0.000 0.769 234 E CB 2.198 31.695 29.700 -0.339 0.000 1.251 234 E HN 0.840 nan 8.360 nan 0.000 0.450 235 A N 1.435 123.787 122.820 -0.779 0.000 2.586 235 A HA 0.645 4.971 4.320 0.010 0.000 0.291 235 A C -1.534 176.046 177.584 -0.007 0.000 1.062 235 A CA -1.098 50.730 52.037 -0.349 0.000 0.666 235 A CB 1.408 20.203 19.000 -0.341 0.000 1.281 235 A HN 0.493 nan 8.150 nan 0.000 0.421 236 R N 0.446 120.999 120.500 0.088 0.000 2.732 236 R HA 0.665 5.011 4.340 0.010 0.000 0.278 236 R C 0.464 176.883 176.300 0.198 0.000 0.976 236 R CA -0.161 56.054 56.100 0.193 0.000 0.963 236 R CB 1.307 31.677 30.300 0.116 0.000 1.150 236 R HN 1.082 nan 8.270 nan 0.000 0.478 237 G N 0.029 108.981 108.800 0.254 0.000 2.569 237 G HA2 0.130 4.096 3.960 0.010 0.000 0.249 237 G HA3 0.130 4.096 3.960 0.010 0.000 0.249 237 G C -0.519 174.588 174.900 0.345 0.000 1.216 237 G CA -0.260 45.004 45.100 0.272 0.000 0.845 237 G HN 0.357 nan 8.290 nan 0.000 0.568 238 S N 0.348 116.301 115.700 0.423 0.000 2.429 238 S HA 0.775 5.251 4.470 0.010 0.000 0.302 238 S C -0.725 174.164 174.600 0.483 0.000 1.115 238 S CA -0.775 57.614 58.200 0.316 0.000 1.095 238 S CB -0.259 63.056 63.200 0.193 0.000 0.987 238 S HN 0.926 nan 8.310 nan 0.000 0.474 239 F N 1.171 121.181 119.950 0.101 0.000 2.807 239 F HA 0.745 5.276 4.527 0.007 0.000 0.316 239 F C -0.784 175.043 175.800 0.044 0.000 1.162 239 F CA -0.967 57.087 58.000 0.089 0.000 0.910 239 F CB 0.691 39.768 39.000 0.129 0.000 1.314 239 F HN 0.443 nan 8.300 nan 0.000 0.454 240 S N -0.067 115.694 115.700 0.101 0.000 2.677 240 S HA 0.385 4.861 4.470 0.010 0.000 0.304 240 S C 0.214 174.862 174.600 0.080 0.000 1.108 240 S CA -0.453 57.725 58.200 -0.037 0.000 0.944 240 S CB 1.996 65.198 63.200 0.004 0.000 1.127 240 S HN 0.859 nan 8.310 nan 0.000 0.511 241 Q N 0.529 120.338 119.800 0.015 0.000 2.197 241 Q HA -0.147 4.199 4.340 0.010 0.000 0.207 241 Q C 2.222 178.279 176.000 0.095 0.000 0.984 241 Q CA 1.780 57.623 55.803 0.066 0.000 0.869 241 Q CB -0.587 28.162 28.738 0.019 0.000 0.906 241 Q HN 0.885 nan 8.270 nan 0.000 0.426 242 A N 0.861 123.728 122.820 0.077 0.000 2.172 242 A HA -0.150 4.176 4.320 0.010 0.000 0.216 242 A C 1.167 178.810 177.584 0.097 0.000 1.154 242 A CA 1.203 53.284 52.037 0.073 0.000 0.701 242 A CB -0.001 19.032 19.000 0.055 0.000 0.789 242 A HN 0.207 nan 8.150 nan 0.000 0.465 243 D N -0.562 119.926 120.400 0.147 0.000 2.340 243 D HA 0.114 4.760 4.640 0.010 0.000 0.220 243 D C 0.015 176.374 176.300 0.099 0.000 1.039 243 D CA 0.372 54.452 54.000 0.134 0.000 0.866 243 D CB 0.306 41.242 40.800 0.227 0.000 0.913 243 D HN 0.175 nan 8.370 nan 0.000 0.523 244 V N 1.189 121.184 119.914 0.134 0.000 2.383 244 V HA 0.117 4.243 4.120 0.010 0.000 0.275 244 V C -0.201 175.954 176.094 0.102 0.000 1.036 244 V CA -0.698 61.660 62.300 0.097 0.000 0.889 244 V CB 1.099 32.992 31.823 0.118 0.000 0.985 244 V HN 0.079 nan 8.190 nan 0.000 0.459 245 H N 6.324 125.386 119.070 -0.012 0.000 2.597 245 H HA 0.428 4.992 4.556 0.013 0.000 0.303 245 H C 0.690 176.021 175.328 0.004 0.000 1.057 245 H CA -0.463 55.583 56.048 -0.004 0.000 1.261 245 H CB 0.152 29.906 29.762 -0.013 0.000 1.397 245 H HN 0.531 nan 8.280 nan 0.000 0.461 246 R N 4.017 124.333 120.500 -0.308 0.000 3.516 246 R HA -0.313 4.033 4.340 0.010 0.000 0.271 246 R C 0.373 176.627 176.300 -0.076 0.000 1.098 246 R CA 1.066 57.025 56.100 -0.234 0.000 0.732 246 R CB -2.476 27.627 30.300 -0.328 0.000 1.152 246 R HN 1.106 nan 8.270 nan 0.000 0.455 247 Q N -3.057 116.724 119.800 -0.031 0.000 2.375 247 Q HA -0.258 4.088 4.340 0.010 0.000 0.242 247 Q C 0.316 176.323 176.000 0.012 0.000 0.956 247 Q CA 1.787 57.590 55.803 0.001 0.000 1.163 247 Q CB -1.919 26.817 28.738 -0.004 0.000 1.680 247 Q HN 0.320 nan 8.270 nan 0.000 0.547 248 V N -1.475 118.456 119.914 0.028 0.000 3.330 248 V HA 0.713 4.839 4.120 0.010 0.000 0.309 248 V C -0.033 176.097 176.094 0.059 0.000 1.481 248 V CA 0.577 62.901 62.300 0.040 0.000 1.068 248 V CB 0.997 32.846 31.823 0.044 0.000 0.935 248 V HN 0.640 nan 8.190 nan 0.000 0.453 249 A N 0.571 123.430 122.820 0.065 0.000 2.589 249 A HA 0.826 5.152 4.320 0.010 0.000 0.296 249 A C -1.435 176.139 177.584 -0.017 0.000 1.062 249 A CA -0.454 51.606 52.037 0.039 0.000 0.686 249 A CB 1.529 20.574 19.000 0.075 0.000 1.282 249 A HN 0.247 nan 8.150 nan 0.000 0.404 250 I N 1.055 121.570 120.570 -0.092 0.000 2.582 250 I HA 0.537 4.712 4.170 0.010 0.000 0.292 250 I C -0.913 175.059 176.117 -0.242 0.000 1.066 250 I CA -1.150 60.037 61.300 -0.188 0.000 1.053 250 I CB 2.288 40.081 38.000 -0.345 0.000 1.241 250 I HN 0.297 nan 8.210 nan 0.000 0.421 251 V N 6.288 126.012 119.914 -0.318 0.000 2.357 251 V HA 0.543 4.669 4.120 0.010 0.000 0.284 251 V C -0.654 175.350 176.094 -0.149 0.000 1.018 251 V CA -0.426 61.585 62.300 -0.482 0.000 0.841 251 V CB 1.042 32.442 31.823 -0.704 0.000 0.991 251 V HN 0.604 nan 8.190 nan 0.000 0.437 252 F N 3.442 123.280 119.950 -0.187 0.000 2.643 252 F HA 0.921 5.461 4.527 0.021 0.000 0.314 252 F C -0.791 175.040 175.800 0.052 0.000 1.096 252 F CA -1.547 56.442 58.000 -0.019 0.000 0.953 252 F CB 1.532 40.492 39.000 -0.067 0.000 1.345 252 F HN 0.167 nan 8.300 nan 0.000 0.468 253 R N 1.195 121.840 120.500 0.242 0.000 2.368 253 R HA 0.495 4.841 4.340 0.010 0.000 0.302 253 R C -0.406 176.056 176.300 0.269 0.000 1.002 253 R CA -0.463 55.715 56.100 0.131 0.000 0.929 253 R CB 1.400 31.779 30.300 0.131 0.000 1.073 253 R HN 0.912 nan 8.270 nan 0.000 0.464 254 T N 1.306 115.925 114.554 0.108 0.000 2.918 254 T HA 0.371 4.727 4.350 0.010 0.000 0.302 254 T C -2.021 172.676 174.700 -0.004 0.000 1.045 254 T CA -1.352 60.743 62.100 -0.007 0.000 1.114 254 T CB 0.937 69.697 68.868 -0.181 0.000 0.965 254 T HN 0.342 nan 8.240 nan 0.000 0.540 255 P HA 0.388 nan 4.420 nan 0.000 0.279 255 P C -2.851 174.516 177.300 0.112 0.000 1.252 255 P CA -2.080 61.036 63.100 0.027 0.000 0.811 255 P CB -0.185 31.525 31.700 0.016 0.000 1.035 256 P HA 0.154 nan 4.420 nan 0.000 0.271 256 P C -0.429 176.821 177.300 -0.084 0.000 1.218 256 P CA 0.136 63.246 63.100 0.018 0.000 0.780 256 P CB 0.132 31.843 31.700 0.017 0.000 0.901 257 Y N 2.307 122.234 120.300 -0.621 0.000 2.298 257 Y HA 0.316 4.871 4.550 0.008 0.000 0.329 257 Y C 1.667 177.173 175.900 -0.658 0.000 1.293 257 Y CA -0.235 57.214 58.100 -1.084 0.000 1.388 257 Y CB 0.824 38.319 38.460 -1.609 0.000 1.309 257 Y HN 0.507 nan 8.280 nan 0.000 0.544 258 A N 1.754 123.398 122.820 -1.960 0.000 1.892 258 A HA -0.208 4.118 4.320 0.010 0.000 0.218 258 A C 0.622 177.810 177.584 -0.659 0.000 1.188 258 A CA 2.033 53.385 52.037 -1.143 0.000 0.631 258 A CB -0.672 17.539 19.000 -1.314 0.000 0.822 258 A HN 0.743 nan 8.150 nan 0.000 0.447 259 D N -1.459 118.551 120.400 -0.651 0.000 2.412 259 D HA 0.409 5.055 4.640 0.010 0.000 0.224 259 D C -2.061 174.200 176.300 -0.065 0.000 1.093 259 D CA -2.312 51.574 54.000 -0.191 0.000 0.850 259 D CB 1.317 42.091 40.800 -0.042 0.000 1.046 259 D HN -0.010 nan 8.370 nan 0.000 0.507 260 P HA 0.006 nan 4.420 nan 0.000 0.221 260 P C 0.259 177.525 177.300 -0.058 0.000 1.150 260 P CA 0.533 63.593 63.100 -0.066 0.000 0.800 260 P CB 0.400 32.058 31.700 -0.069 0.000 0.787 261 S N -0.332 115.334 115.700 -0.057 0.000 2.582 261 S HA 0.176 4.652 4.470 0.010 0.000 0.249 261 S C 0.345 174.923 174.600 -0.038 0.000 1.072 261 S CA -0.448 57.717 58.200 -0.059 0.000 1.115 261 S CB -0.937 62.225 63.200 -0.062 0.000 0.790 261 S HN -0.009 nan 8.310 nan 0.000 0.459 262 L N 2.137 123.346 121.223 -0.024 0.000 2.578 262 L HA 0.052 4.398 4.340 0.010 0.000 0.279 262 L C 1.096 177.948 176.870 -0.030 0.000 1.227 262 L CA 0.894 55.722 54.840 -0.020 0.000 0.900 262 L CB 0.664 42.702 42.059 -0.036 0.000 1.144 262 L HN 0.132 nan 8.230 nan 0.000 0.496 263 Q N 2.770 122.554 119.800 -0.028 0.000 2.217 263 Q HA 0.553 4.899 4.340 0.010 0.000 0.217 263 Q C -0.814 175.169 176.000 -0.029 0.000 0.844 263 Q CA 0.525 56.312 55.803 -0.027 0.000 0.957 263 Q CB 0.762 29.487 28.738 -0.022 0.000 1.127 263 Q HN 0.734 nan 8.270 nan 0.000 0.503 264 A N -0.142 122.656 122.820 -0.037 0.000 2.604 264 A HA 0.669 4.995 4.320 0.010 0.000 0.295 264 A C -2.826 174.721 177.584 -0.063 0.000 1.067 264 A CA -1.505 50.506 52.037 -0.042 0.000 0.683 264 A CB 0.829 19.809 19.000 -0.034 0.000 1.281 264 A HN -0.050 nan 8.150 nan 0.000 0.407 265 P HA 0.249 nan 4.420 nan 0.000 0.262 265 P C -0.770 176.467 177.300 -0.105 0.000 1.182 265 P CA 0.286 63.331 63.100 -0.092 0.000 0.761 265 P CB 0.531 32.179 31.700 -0.086 0.000 0.795 266 V N 5.614 125.438 119.914 -0.151 0.000 2.407 266 V HA 0.322 4.448 4.120 0.010 0.000 0.291 266 V C 0.482 176.506 176.094 -0.117 0.000 1.018 266 V CA -0.629 61.572 62.300 -0.166 0.000 0.842 266 V CB 1.522 33.126 31.823 -0.364 0.000 0.996 266 V HN 0.436 nan 8.190 nan 0.000 0.426 267 R N 3.058 123.529 120.500 -0.049 0.000 2.340 267 R HA 0.687 5.033 4.340 0.010 0.000 0.300 267 R C -0.320 176.036 176.300 0.093 0.000 1.069 267 R CA -0.251 55.848 56.100 -0.002 0.000 0.984 267 R CB 1.615 31.914 30.300 -0.002 0.000 1.003 267 R HN 0.687 nan 8.270 nan 0.000 0.459 268 V N -1.392 118.631 119.914 0.181 0.000 3.156 268 V HA 0.634 4.760 4.120 0.010 0.000 0.311 268 V C -0.357 175.888 176.094 0.252 0.000 1.208 268 V CA -0.938 61.544 62.300 0.304 0.000 1.063 268 V CB 2.293 34.457 31.823 0.569 0.000 1.098 268 V HN 0.594 nan 8.190 nan 0.000 0.452 269 S N 1.463 117.294 115.700 0.218 0.000 2.549 269 S HA 0.782 5.258 4.470 0.010 0.000 0.297 269 S C -0.600 173.963 174.600 -0.061 0.000 1.115 269 S CA -0.548 57.700 58.200 0.079 0.000 1.059 269 S CB 1.284 64.505 63.200 0.036 0.000 1.046 269 S HN 0.947 nan 8.310 nan 0.000 0.506 270 M N 3.815 123.311 119.600 -0.175 0.000 2.326 270 M HA 0.457 4.943 4.480 0.010 0.000 0.306 270 M C -1.694 174.442 176.300 -0.273 0.000 1.054 270 M CA -0.300 54.712 55.300 -0.481 0.000 0.922 270 M CB 1.296 33.563 32.600 -0.554 0.000 1.632 270 M HN 0.823 nan 8.290 nan 0.000 0.436 271 Q N 3.209 122.849 119.800 -0.268 0.000 2.522 271 Q HA 0.490 4.836 4.340 0.010 0.000 0.285 271 Q C -1.938 174.008 176.000 -0.091 0.000 0.982 271 Q CA -1.222 54.509 55.803 -0.120 0.000 0.805 271 Q CB 1.678 30.395 28.738 -0.036 0.000 1.457 271 Q HN 0.535 nan 8.270 nan 0.000 0.394 272 L N 1.578 122.763 121.223 -0.062 0.000 2.397 272 L HA 0.494 4.840 4.340 0.010 0.000 0.271 272 L C 0.052 176.911 176.870 -0.017 0.000 1.148 272 L CA 0.477 55.287 54.840 -0.050 0.000 0.825 272 L CB 0.690 42.723 42.059 -0.043 0.000 1.117 272 L HN 0.699 nan 8.230 nan 0.000 0.456 273 R N 2.353 122.841 120.500 -0.019 0.000 2.621 273 R HA 0.523 4.869 4.340 0.010 0.000 0.292 273 R C -0.802 175.469 176.300 -0.049 0.000 0.969 273 R CA -0.811 55.259 56.100 -0.051 0.000 0.887 273 R CB 1.294 31.521 30.300 -0.120 0.000 1.180 273 R HN 0.612 nan 8.270 nan 0.000 0.450 274 R N 5.454 125.920 120.500 -0.056 0.000 2.275 274 R HA 0.316 4.662 4.340 0.010 0.000 0.326 274 R C -2.070 174.192 176.300 -0.064 0.000 0.973 274 R CA -2.003 54.070 56.100 -0.045 0.000 0.854 274 R CB 1.267 31.549 30.300 -0.031 0.000 1.156 274 R HN 0.427 nan 8.270 nan 0.000 0.487 275 P HA -0.212 nan 4.420 nan 0.000 0.218 275 P C 1.123 178.386 177.300 -0.061 0.000 1.146 275 P CA 1.012 64.064 63.100 -0.079 0.000 0.813 275 P CB 0.291 31.946 31.700 -0.075 0.000 0.778 276 S N 0.639 116.311 115.700 -0.047 0.000 2.404 276 S HA -0.227 4.249 4.470 0.010 0.000 0.230 276 S C 1.220 175.797 174.600 -0.038 0.000 1.046 276 S CA 2.332 60.510 58.200 -0.037 0.000 1.135 276 S CB -0.982 62.201 63.200 -0.028 0.000 1.056 276 S HN 0.236 nan 8.310 nan 0.000 0.426 277 D N -1.320 119.058 120.400 -0.038 0.000 2.501 277 D HA 0.280 4.926 4.640 0.010 0.000 0.224 277 D C 0.457 176.731 176.300 -0.043 0.000 1.202 277 D CA -0.302 53.677 54.000 -0.035 0.000 0.829 277 D CB -0.327 40.457 40.800 -0.027 0.000 1.023 277 D HN 0.504 nan 8.370 nan 0.000 0.499 278 R N -0.933 119.531 120.500 -0.059 0.000 3.953 278 R HA -0.218 4.128 4.340 0.010 0.000 0.340 278 R C -0.201 176.060 176.300 -0.066 0.000 1.195 278 R CA 0.907 56.960 56.100 -0.078 0.000 0.929 278 R CB -1.977 28.277 30.300 -0.077 0.000 1.402 278 R HN 0.324 nan 8.270 nan 0.000 0.540 279 E N 1.158 121.329 120.200 -0.047 0.000 2.415 279 E HA 0.292 4.648 4.350 0.010 0.000 0.262 279 E C -0.377 176.204 176.600 -0.032 0.000 1.038 279 E CA 0.426 56.807 56.400 -0.032 0.000 0.921 279 E CB 0.536 30.222 29.700 -0.023 0.000 0.950 279 E HN 0.251 nan 8.360 nan 0.000 0.438 280 L N 2.710 123.925 121.223 -0.015 0.000 2.381 280 L HA 0.419 4.765 4.340 0.010 0.000 0.268 280 L C 0.043 176.914 176.870 0.002 0.000 0.997 280 L CA -0.992 53.848 54.840 -0.000 0.000 0.818 280 L CB 2.037 44.112 42.059 0.027 0.000 1.310 280 L HN 0.683 nan 8.230 nan 0.000 0.416 281 S N 0.557 116.257 115.700 -0.000 0.000 2.655 281 S HA 0.333 4.809 4.470 0.010 0.000 0.265 281 S C -0.071 174.530 174.600 0.001 0.000 1.240 281 S CA -0.810 57.388 58.200 -0.004 0.000 0.986 281 S CB 0.855 64.048 63.200 -0.012 0.000 0.985 281 S HN 0.580 nan 8.310 nan 0.000 0.562 282 E N 2.289 122.489 120.200 0.000 0.000 2.392 282 E HA 0.202 4.558 4.350 0.010 0.000 0.264 282 E C -2.024 174.574 176.600 -0.002 0.000 1.024 282 E CA -1.502 54.900 56.400 0.003 0.000 0.903 282 E CB 0.186 29.888 29.700 0.004 0.000 0.963 282 E HN 0.518 nan 8.360 nan 0.000 0.432 283 P HA 0.017 nan 4.420 nan 0.000 0.274 283 P C -0.929 176.368 177.300 -0.005 0.000 1.231 283 P CA 0.006 63.101 63.100 -0.009 0.000 0.790 283 P CB 0.825 32.527 31.700 0.003 0.000 0.951 284 M N 1.251 120.842 119.600 -0.015 0.000 2.393 284 M HA 0.301 4.787 4.480 0.010 0.000 0.316 284 M C -0.029 176.293 176.300 0.037 0.000 1.087 284 M CA -0.818 54.488 55.300 0.010 0.000 0.937 284 M CB 2.205 34.812 32.600 0.012 0.000 1.668 284 M HN 0.329 nan 8.290 nan 0.000 0.438 285 E N 3.071 123.301 120.200 0.051 0.000 2.373 285 E HA 0.253 4.609 4.350 0.010 0.000 0.267 285 E C -2.015 174.665 176.600 0.133 0.000 1.032 285 E CA -0.172 56.272 56.400 0.072 0.000 0.889 285 E CB 0.875 30.593 29.700 0.030 0.000 0.984 285 E HN 0.583 nan 8.360 nan 0.000 0.425 286 F N 2.827 122.774 119.950 -0.004 0.000 2.581 286 F HA 0.239 4.768 4.527 0.003 0.000 0.311 286 F C -1.283 174.473 175.800 -0.074 0.000 1.113 286 F CA -0.655 57.334 58.000 -0.018 0.000 0.935 286 F CB 1.905 40.941 39.000 0.059 0.000 1.232 286 F HN 0.453 nan 8.300 nan 0.000 0.445 287 Q N 5.520 124.754 119.800 -0.943 0.000 2.333 287 Q HA 0.346 4.692 4.340 0.010 0.000 0.268 287 Q C -1.849 173.726 176.000 -0.708 0.000 1.007 287 Q CA -0.659 54.786 55.803 -0.596 0.000 0.810 287 Q CB 1.257 29.769 28.738 -0.377 0.000 1.264 287 Q HN 0.804 nan 8.270 nan 0.000 0.452 288 Y N 3.299 123.431 120.300 -0.280 0.000 2.309 288 Y HA 0.368 4.922 4.550 0.006 0.000 0.327 288 Y C -0.112 175.654 175.900 -0.224 0.000 1.172 288 Y CA -0.253 57.731 58.100 -0.195 0.000 1.280 288 Y CB 0.889 39.148 38.460 -0.335 0.000 1.234 288 Y HN 0.484 nan 8.280 nan 0.000 0.512 289 L N 4.400 125.649 121.223 0.043 0.000 2.333 289 L HA 0.555 4.901 4.340 0.010 0.000 0.263 289 L C -2.661 174.210 176.870 0.001 0.000 1.014 289 L CA -2.779 52.049 54.840 -0.020 0.000 0.820 289 L CB 1.730 43.764 42.059 -0.041 0.000 1.352 289 L HN 0.351 nan 8.230 nan 0.000 0.421 290 P HA -0.024 nan 4.420 nan 0.000 0.265 290 P C -1.263 176.036 177.300 -0.002 0.000 1.193 290 P CA -0.071 63.018 63.100 -0.017 0.000 0.765 290 P CB 0.256 31.942 31.700 -0.024 0.000 0.823 291 D N 1.187 121.587 120.400 -0.000 0.000 2.345 291 D HA 0.044 4.690 4.640 0.010 0.000 0.247 291 D C -0.191 176.119 176.300 0.016 0.000 1.108 291 D CA -0.229 53.780 54.000 0.014 0.000 0.894 291 D CB 0.516 41.324 40.800 0.013 0.000 1.203 291 D HN 0.283 nan 8.370 nan 0.000 0.430 292 T N -0.589 113.982 114.554 0.029 0.000 3.243 292 T HA 0.069 4.425 4.350 0.010 0.000 0.245 292 T C 0.240 174.971 174.700 0.051 0.000 1.263 292 T CA -1.015 61.105 62.100 0.033 0.000 1.228 292 T CB -0.048 68.833 68.868 0.022 0.000 1.097 292 T HN 0.428 nan 8.240 nan 0.000 0.628 293 D N 1.310 121.759 120.400 0.082 0.000 2.472 293 D HA -0.036 4.610 4.640 0.010 0.000 0.237 293 D C 0.272 176.622 176.300 0.084 0.000 1.141 293 D CA 0.048 54.118 54.000 0.116 0.000 0.875 293 D CB 1.031 41.987 40.800 0.260 0.000 1.192 293 D HN 0.160 nan 8.370 nan 0.000 0.450 294 D N 3.303 123.726 120.400 0.039 0.000 2.081 294 D HA -0.125 4.521 4.640 0.010 0.000 0.194 294 D C 2.033 178.315 176.300 -0.029 0.000 0.986 294 D CA 1.155 55.157 54.000 0.003 0.000 0.837 294 D CB -0.022 40.772 40.800 -0.010 0.000 0.985 294 D HN 0.483 nan 8.370 nan 0.000 0.448 295 R N -0.297 120.148 120.500 -0.091 0.000 2.139 295 R HA -0.133 4.213 4.340 0.010 0.000 0.243 295 R C 2.222 178.395 176.300 -0.212 0.000 1.145 295 R CA 1.022 57.013 56.100 -0.181 0.000 0.976 295 R CB -0.285 29.849 30.300 -0.277 0.000 0.866 295 R HN 0.461 nan 8.270 nan 0.000 0.449 296 H N -0.579 118.489 119.070 -0.005 0.000 2.403 296 H HA 0.054 4.614 4.556 0.008 0.000 0.298 296 H C 2.132 177.456 175.328 -0.006 0.000 1.059 296 H CA 0.610 56.656 56.048 -0.004 0.000 1.363 296 H CB 0.032 29.794 29.762 -0.001 0.000 1.410 296 H HN -0.006 nan 8.280 nan 0.000 0.528 297 R N 1.437 121.996 120.500 0.098 0.000 2.105 297 R HA -0.073 4.273 4.340 0.010 0.000 0.239 297 R C 2.319 178.631 176.300 0.020 0.000 1.135 297 R CA 0.689 56.819 56.100 0.050 0.000 0.967 297 R CB -0.648 29.670 30.300 0.031 0.000 0.861 297 R HN 0.356 nan 8.270 nan 0.000 0.442 298 I N 0.290 120.859 120.570 -0.002 0.000 2.252 298 I HA -0.228 3.948 4.170 0.010 0.000 0.245 298 I C 2.306 178.413 176.117 -0.016 0.000 1.102 298 I CA 1.251 62.536 61.300 -0.024 0.000 1.385 298 I CB -0.322 37.649 38.000 -0.047 0.000 1.064 298 I HN 0.104 nan 8.210 nan 0.000 0.414 299 E N 1.751 121.950 120.200 -0.001 0.000 2.077 299 E HA -0.272 4.084 4.350 0.010 0.000 0.193 299 E C 1.842 178.461 176.600 0.032 0.000 0.989 299 E CA 1.972 58.382 56.400 0.017 0.000 0.800 299 E CB -0.079 29.647 29.700 0.042 0.000 0.746 299 E HN 0.639 nan 8.360 nan 0.000 0.452 300 E N 0.294 120.517 120.200 0.039 0.000 2.208 300 E HA -0.141 4.215 4.350 0.010 0.000 0.193 300 E C 1.992 178.606 176.600 0.025 0.000 0.988 300 E CA 1.305 57.725 56.400 0.034 0.000 0.828 300 E CB -0.332 29.389 29.700 0.034 0.000 0.763 300 E HN 0.226 nan 8.360 nan 0.000 0.478 301 K N 0.829 121.237 120.400 0.013 0.000 2.155 301 K HA -0.089 4.237 4.320 0.010 0.000 0.203 301 K C 2.366 178.966 176.600 -0.001 0.000 1.052 301 K CA 0.941 57.229 56.287 0.001 0.000 0.948 301 K CB -0.038 32.452 32.500 -0.015 0.000 0.728 301 K HN 0.132 nan 8.250 nan 0.000 0.448 302 R N 1.119 121.617 120.500 -0.003 0.000 2.070 302 R HA -0.144 4.202 4.340 0.010 0.000 0.233 302 R C 1.891 178.231 176.300 0.067 0.000 1.137 302 R CA 1.882 57.981 56.100 -0.002 0.000 0.945 302 R CB -0.007 30.292 30.300 -0.003 0.000 0.845 302 R HN 0.098 nan 8.270 nan 0.000 0.430 303 K N 0.026 120.472 120.400 0.078 0.000 2.026 303 K HA -0.184 4.142 4.320 0.010 0.000 0.208 303 K C 2.290 178.953 176.600 0.105 0.000 1.048 303 K CA 1.581 57.931 56.287 0.105 0.000 0.929 303 K CB -0.294 32.242 32.500 0.061 0.000 0.713 303 K HN 0.164 nan 8.250 nan 0.000 0.439 304 R N 1.298 121.838 120.500 0.067 0.000 2.193 304 R HA -0.099 4.247 4.340 0.010 0.000 0.229 304 R C 1.288 177.633 176.300 0.075 0.000 1.110 304 R CA 1.771 57.906 56.100 0.058 0.000 0.988 304 R CB -0.021 30.300 30.300 0.035 0.000 0.871 304 R HN 0.319 nan 8.270 nan 0.000 0.458 305 T N -3.291 111.313 114.554 0.083 0.000 3.085 305 T HA 0.014 4.370 4.350 0.010 0.000 0.264 305 T C 1.096 175.884 174.700 0.146 0.000 1.019 305 T CA -0.498 61.653 62.100 0.084 0.000 0.910 305 T CB -0.146 68.733 68.868 0.020 0.000 1.059 305 T HN 0.218 nan 8.240 nan 0.000 0.542 306 Y N 3.192 123.533 120.300 0.068 0.000 2.030 306 Y HA -0.199 4.357 4.550 0.009 0.000 0.274 306 Y C 2.293 178.268 175.900 0.124 0.000 1.153 306 Y CA 2.059 60.224 58.100 0.108 0.000 1.115 306 Y CB -0.275 38.229 38.460 0.073 0.000 0.969 306 Y HN 0.096 nan 8.280 nan 0.000 0.488 307 E N -0.462 120.002 120.200 0.440 0.000 2.097 307 E HA -0.200 4.156 4.350 0.010 0.000 0.196 307 E C 2.197 178.890 176.600 0.155 0.000 1.000 307 E CA 1.984 58.558 56.400 0.289 0.000 0.804 307 E CB -0.896 28.916 29.700 0.187 0.000 0.740 307 E HN 0.550 nan 8.360 nan 0.000 0.454 308 T N 1.318 115.955 114.554 0.138 0.000 2.720 308 T HA -0.152 4.204 4.350 0.010 0.000 0.268 308 T C 1.576 176.354 174.700 0.131 0.000 1.037 308 T CA 1.211 63.375 62.100 0.108 0.000 1.144 308 T CB -0.399 68.526 68.868 0.095 0.000 0.864 308 T HN 0.108 nan 8.240 nan 0.000 0.444 309 F N 2.399 122.315 119.950 -0.057 0.000 2.075 309 F HA 0.019 4.553 4.527 0.012 0.000 0.297 309 F C 2.329 178.065 175.800 -0.108 0.000 1.113 309 F CA 1.202 59.139 58.000 -0.104 0.000 1.218 309 F CB -0.516 38.383 39.000 -0.169 0.000 0.984 309 F HN -0.032 nan 8.300 nan 0.000 0.472 310 K N -0.339 119.943 120.400 -0.198 0.000 2.089 310 K HA -0.249 4.077 4.320 0.010 0.000 0.210 310 K C 2.463 178.966 176.600 -0.162 0.000 1.048 310 K CA 1.840 57.975 56.287 -0.253 0.000 0.926 310 K CB -0.618 31.837 32.500 -0.074 0.000 0.714 310 K HN 0.349 nan 8.250 nan 0.000 0.448 311 S N 0.967 116.629 115.700 -0.063 0.000 2.338 311 S HA -0.125 4.351 4.470 0.010 0.000 0.218 311 S C 2.043 176.615 174.600 -0.046 0.000 1.032 311 S CA 1.432 59.615 58.200 -0.029 0.000 0.999 311 S CB -0.475 62.733 63.200 0.013 0.000 0.905 311 S HN 0.444 nan 8.310 nan 0.000 0.439 312 I N 1.732 122.279 120.570 -0.039 0.000 2.194 312 I HA -0.253 3.922 4.170 0.010 0.000 0.246 312 I C 2.598 178.675 176.117 -0.067 0.000 1.093 312 I CA 2.067 63.352 61.300 -0.026 0.000 1.355 312 I CB -0.992 37.026 38.000 0.031 0.000 1.046 312 I HN 0.451 nan 8.210 nan 0.000 0.413 313 M N 0.657 120.150 119.600 -0.179 0.000 2.419 313 M HA 0.050 4.536 4.480 0.010 0.000 0.264 313 M C 2.104 178.400 176.300 -0.006 0.000 1.082 313 M CA 1.446 56.666 55.300 -0.133 0.000 1.119 313 M CB -0.435 31.958 32.600 -0.346 0.000 1.398 313 M HN 0.031 nan 8.290 nan 0.000 0.453 314 K N 1.676 122.047 120.400 -0.048 0.000 2.025 314 K HA -0.035 4.291 4.320 0.010 0.000 0.207 314 K C 1.767 178.367 176.600 -0.001 0.000 1.049 314 K CA 1.633 57.910 56.287 -0.017 0.000 0.933 314 K CB 0.006 32.490 32.500 -0.026 0.000 0.714 314 K HN 0.427 nan 8.250 nan 0.000 0.438 315 K N 0.697 121.095 120.400 -0.002 0.000 2.228 315 K HA 0.010 4.336 4.320 0.010 0.000 0.202 315 K C 0.759 177.369 176.600 0.016 0.000 1.051 315 K CA 0.628 56.918 56.287 0.005 0.000 0.960 315 K CB -0.008 32.494 32.500 0.004 0.000 0.743 315 K HN 0.226 nan 8.250 nan 0.000 0.458 316 S N 1.323 117.040 115.700 0.029 0.000 2.593 316 S HA 0.112 4.588 4.470 0.010 0.000 0.269 316 S C -1.997 172.644 174.600 0.068 0.000 1.334 316 S CA -1.194 57.037 58.200 0.051 0.000 1.015 316 S CB 0.878 64.116 63.200 0.064 0.000 0.912 316 S HN -0.174 nan 8.310 nan 0.000 0.541 317 P HA 0.046 nan 4.420 nan 0.000 0.228 317 P C 0.145 177.480 177.300 0.058 0.000 1.151 317 P CA 0.376 63.504 63.100 0.046 0.000 0.770 317 P CB -0.115 31.610 31.700 0.042 0.000 0.786 318 F N 0.552 120.482 119.950 -0.032 0.000 2.538 318 F HA 0.012 4.546 4.527 0.011 0.000 0.371 318 F C 1.201 176.973 175.800 -0.045 0.000 1.087 318 F CA -0.046 57.932 58.000 -0.037 0.000 1.250 318 F CB 0.478 39.451 39.000 -0.045 0.000 1.110 318 F HN -0.191 nan 8.300 nan 0.000 0.570 319 N N 2.788 120.933 118.700 -0.924 0.000 2.187 319 N HA 0.440 5.186 4.740 0.010 0.000 0.190 319 N C 0.236 175.257 175.510 -0.815 0.000 1.052 319 N CA 0.768 53.413 53.050 -0.676 0.000 0.863 319 N CB -0.416 37.791 38.487 -0.467 0.000 1.041 319 N HN 0.784 nan 8.380 nan 0.000 0.447 320 G N -1.105 107.032 108.800 -1.104 0.000 2.328 320 G HA2 0.383 4.349 3.960 0.010 0.000 0.295 320 G HA3 0.383 4.349 3.960 0.010 0.000 0.295 320 G C -2.821 171.976 174.900 -0.170 0.000 1.413 320 G CA -0.980 43.861 45.100 -0.432 0.000 0.817 320 G HN -0.011 nan 8.290 nan 0.000 0.546 321 P HA 0.314 nan 4.420 nan 0.000 0.272 321 P C 0.470 177.777 177.300 0.011 0.000 1.243 321 P CA -0.059 63.097 63.100 0.092 0.000 0.803 321 P CB 0.307 32.064 31.700 0.094 0.000 0.974 322 T N 0.095 114.661 114.554 0.021 0.000 2.916 322 T HA 0.330 4.686 4.350 0.010 0.000 0.303 322 T C 0.110 174.808 174.700 -0.003 0.000 1.025 322 T CA -0.212 61.888 62.100 -0.000 0.000 1.142 322 T CB -0.427 68.447 68.868 0.010 0.000 0.947 322 T HN 0.459 nan 8.240 nan 0.000 0.544 323 E N 5.320 125.511 120.200 -0.015 0.000 2.292 323 E HA 0.273 4.629 4.350 0.010 0.000 0.265 323 E C -2.238 174.360 176.600 -0.004 0.000 1.093 323 E CA -1.490 54.903 56.400 -0.012 0.000 0.922 323 E CB -0.782 28.906 29.700 -0.020 0.000 1.001 323 E HN 0.667 nan 8.360 nan 0.000 0.444 324 P HA 0.120 nan 4.420 nan 0.000 0.269 324 P C 0.113 177.415 177.300 0.002 0.000 1.252 324 P CA -0.321 62.782 63.100 0.005 0.000 0.780 324 P CB 0.496 32.202 31.700 0.009 0.000 0.829 325 R N 0.000 120.501 120.500 0.002 0.000 2.786 325 R HA 0.000 4.346 4.340 0.010 0.000 0.208 325 R CA 0.000 56.100 56.100 0.001 0.000 0.921 325 R CB 0.000 30.300 30.300 0.001 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535