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 3oom_1_A DATA FIRST_RESID 203 DATA SEQUENCE TVARDITLLE CVGKGRYGEV WRGSWQGENV AVKIFSSRDE KSWFRETELY DATA SEQUENCE NTVMLRHENI LGFIASDMTS RHSSTQLWLI THYHEMGSLY DYLQLTTLDT DATA SEQUENCE VSCLRIVLSI ASGLAHLHIE IFGTQGKPAI AHRDLKSKNI LVKKNGQCCI DATA SEQUENCE ADLGLAVMHS QSTNQLDVGN NPRVGTKRYM APEVLDETIQ VDCFDSYKRV DATA SEQUENCE DIWAFGLVLW EVARRMVSNG IVEDYKPPFY DVVPNDPSFE DMRKVVCVDQ DATA SEQUENCE QRPNIPNRWF SDPTLTSLAK LMKECWYQNP SARLTALRIK KTLTKID 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 203 T HA 0.000 nan 4.350 nan 0.000 0.228 203 T C 0.000 174.682 174.700 -0.030 0.000 1.109 203 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 203 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 204 V N 1.432 121.287 119.914 -0.098 0.000 2.392 204 V HA -0.086 4.045 4.120 0.017 0.000 0.249 204 V C 3.201 179.219 176.094 -0.126 0.000 1.059 204 V CA 2.802 64.972 62.300 -0.217 0.000 1.051 204 V CB -1.507 29.965 31.823 -0.585 0.000 0.658 204 V HN 1.108 nan 8.190 nan 0.000 0.455 205 A N 0.369 123.103 122.820 -0.143 0.000 1.883 205 A HA -0.287 4.043 4.320 0.017 0.000 0.217 205 A C 2.530 179.996 177.584 -0.197 0.000 1.186 205 A CA 2.836 54.730 52.037 -0.239 0.000 0.624 205 A CB -0.767 17.867 19.000 -0.610 0.000 0.822 205 A HN 0.540 nan 8.150 nan 0.000 0.444 206 R N -0.247 120.160 120.500 -0.154 0.000 2.152 206 R HA -0.106 4.244 4.340 0.017 0.000 0.232 206 R C 1.362 177.664 176.300 0.002 0.000 1.117 206 R CA 1.861 57.902 56.100 -0.098 0.000 0.981 206 R CB -1.125 29.127 30.300 -0.079 0.000 0.870 206 R HN 0.593 nan 8.270 nan 0.000 0.451 207 D N -0.849 119.600 120.400 0.081 0.000 2.340 207 D HA 0.245 4.895 4.640 0.017 0.000 0.217 207 D C -0.285 176.164 176.300 0.248 0.000 1.081 207 D CA -0.013 54.092 54.000 0.174 0.000 0.842 207 D CB 0.167 41.137 40.800 0.283 0.000 0.934 207 D HN 0.458 nan 8.370 nan 0.000 0.511 208 I N 0.595 121.294 120.570 0.215 0.000 2.385 208 I HA 0.118 4.299 4.170 0.017 0.000 0.294 208 I C 0.186 176.398 176.117 0.158 0.000 0.988 208 I CA -0.099 61.344 61.300 0.239 0.000 1.265 208 I CB 1.683 39.858 38.000 0.292 0.000 1.388 208 I HN -0.329 nan 8.210 nan 0.000 0.480 209 T N 7.353 121.974 114.554 0.113 0.000 2.743 209 T HA 0.426 4.787 4.350 0.017 0.000 0.292 209 T C -0.020 174.694 174.700 0.023 0.000 0.972 209 T CA -0.486 61.647 62.100 0.055 0.000 0.967 209 T CB 0.403 69.297 68.868 0.044 0.000 0.926 209 T HN 0.269 nan 8.240 nan 0.000 0.459 210 L N 4.995 126.189 121.223 -0.049 0.000 2.369 210 L HA 0.268 4.618 4.340 0.017 0.000 0.279 210 L C 1.123 178.034 176.870 0.067 0.000 1.108 210 L CA -0.198 54.573 54.840 -0.115 0.000 0.852 210 L CB 0.419 42.113 42.059 -0.609 0.000 1.169 210 L HN 0.643 nan 8.230 nan 0.000 0.452 211 L N 2.268 123.591 121.223 0.166 0.000 2.316 211 L HA 0.268 4.618 4.340 0.017 0.000 0.207 211 L C 0.686 177.690 176.870 0.224 0.000 1.070 211 L CA 0.473 55.400 54.840 0.145 0.000 0.820 211 L CB 0.271 42.359 42.059 0.048 0.000 0.992 211 L HN 0.623 nan 8.230 nan 0.000 0.466 212 E N -0.575 119.806 120.200 0.302 0.000 2.397 212 E HA 0.113 4.473 4.350 0.017 0.000 0.293 212 E C -1.708 174.817 176.600 -0.126 0.000 0.930 212 E CA -0.525 55.941 56.400 0.111 0.000 0.793 212 E CB 1.944 31.657 29.700 0.021 0.000 1.259 212 E HN 0.016 nan 8.360 nan 0.000 0.406 213 C N 4.964 123.815 119.300 -0.749 0.000 2.576 213 C HA 0.339 4.809 4.460 0.017 0.000 0.401 213 C C 1.547 176.230 174.990 -0.512 0.000 1.314 213 C CA 0.031 58.290 59.018 -1.264 0.000 1.855 213 C CB -0.534 26.168 27.740 -1.731 0.000 2.537 213 C HN 0.573 nan 8.230 nan 0.000 0.578 214 V N 3.953 123.674 119.914 -0.322 0.000 3.643 214 V HA 0.557 4.688 4.120 0.017 0.000 0.280 214 V C 0.775 176.830 176.094 -0.065 0.000 1.351 214 V CA 0.717 62.954 62.300 -0.105 0.000 1.073 214 V CB -0.529 31.319 31.823 0.041 0.000 0.863 214 V HN 1.141 nan 8.190 nan 0.000 0.436 215 G N 0.061 108.803 108.800 -0.097 0.000 2.733 215 G HA2 0.561 4.531 3.960 0.017 0.000 0.297 215 G HA3 0.561 4.531 3.960 0.017 0.000 0.297 215 G C -1.794 173.125 174.900 0.032 0.000 1.452 215 G CA -0.712 44.423 45.100 0.058 0.000 0.940 215 G HN 0.269 nan 8.290 nan 0.000 0.547 216 K N 0.645 121.036 120.400 -0.015 0.000 2.513 216 K HA 0.767 5.098 4.320 0.017 0.000 0.251 216 K C -0.111 176.248 176.600 -0.403 0.000 0.939 216 K CA -0.186 55.968 56.287 -0.223 0.000 0.793 216 K CB 2.106 34.514 32.500 -0.155 0.000 1.241 216 K HN 1.274 nan 8.250 nan 0.000 0.431 217 G N 1.926 110.207 108.800 -0.864 0.000 2.500 217 G HA2 0.134 4.104 3.960 0.017 0.000 0.299 217 G HA3 0.134 4.104 3.960 0.017 0.000 0.299 217 G C -0.414 174.125 174.900 -0.601 0.000 1.242 217 G CA -0.715 43.975 45.100 -0.684 0.000 0.859 217 G HN 0.542 nan 8.290 nan 0.000 0.481 218 R N -0.777 119.547 120.500 -0.294 0.000 2.193 218 R HA -0.045 4.306 4.340 0.017 0.000 0.229 218 R C 2.068 178.331 176.300 -0.063 0.000 1.110 218 R CA 2.018 58.056 56.100 -0.104 0.000 0.988 218 R CB -0.447 29.866 30.300 0.022 0.000 0.871 218 R HN 0.622 nan 8.270 nan 0.000 0.458 219 Y N -1.838 118.468 120.300 0.009 0.000 2.578 219 Y HA 0.337 4.897 4.550 0.016 0.000 0.297 219 Y C 1.111 176.976 175.900 -0.058 0.000 1.176 219 Y CA -0.093 57.995 58.100 -0.020 0.000 1.315 219 Y CB -0.171 38.259 38.460 -0.050 0.000 1.031 219 Y HN 0.083 nan 8.280 nan 0.000 0.524 220 G N 0.362 109.028 108.800 -0.224 0.000 2.601 220 G HA2 -0.154 3.816 3.960 0.017 0.000 0.224 220 G HA3 -0.154 3.816 3.960 0.017 0.000 0.224 220 G C -0.958 173.837 174.900 -0.175 0.000 1.171 220 G CA -0.198 44.838 45.100 -0.106 0.000 1.009 220 G HN 0.401 nan 8.290 nan 0.000 0.589 221 E N -1.222 119.005 120.200 0.046 0.000 2.356 221 E HA 0.583 4.943 4.350 0.017 0.000 0.275 221 E C -1.219 175.494 176.600 0.189 0.000 0.904 221 E CA -0.809 55.654 56.400 0.105 0.000 0.757 221 E CB 3.051 32.884 29.700 0.221 0.000 1.232 221 E HN 0.493 nan 8.360 nan 0.000 0.442 222 V N 2.079 122.076 119.914 0.137 0.000 2.540 222 V HA 0.458 4.588 4.120 0.017 0.000 0.302 222 V C -1.234 174.852 176.094 -0.013 0.000 1.035 222 V CA -0.743 61.623 62.300 0.110 0.000 0.873 222 V CB 0.917 32.790 31.823 0.083 0.000 0.992 222 V HN 0.601 nan 8.190 nan 0.000 0.428 223 W N 2.756 124.033 121.300 -0.039 0.000 2.761 223 W HA 0.656 5.327 4.660 0.019 0.000 0.340 223 W C 0.183 176.675 176.519 -0.045 0.000 1.072 223 W CA -0.779 56.533 57.345 -0.056 0.000 1.215 223 W CB 1.428 30.800 29.460 -0.146 0.000 1.420 223 W HN 0.378 nan 8.180 nan 0.000 0.519 224 R N 1.704 122.275 120.500 0.119 0.000 2.298 224 R HA 0.603 4.953 4.340 0.017 0.000 0.310 224 R C 0.221 176.503 176.300 -0.030 0.000 1.068 224 R CA 0.132 56.128 56.100 -0.173 0.000 0.957 224 R CB 0.117 30.149 30.300 -0.446 0.000 1.003 224 R HN 0.753 nan 8.270 nan 0.000 0.454 225 G N 0.929 109.686 108.800 -0.072 0.000 3.015 225 G HA2 0.440 4.410 3.960 0.017 0.000 0.281 225 G HA3 0.440 4.410 3.960 0.017 0.000 0.281 225 G C -1.428 173.464 174.900 -0.014 0.000 1.386 225 G CA -0.688 44.405 45.100 -0.011 0.000 0.959 225 G HN 0.625 nan 8.290 nan 0.000 0.522 226 S N -1.543 114.185 115.700 0.047 0.000 2.521 226 S HA 0.664 5.145 4.470 0.017 0.000 0.295 226 S C -1.755 172.963 174.600 0.198 0.000 1.098 226 S CA -0.683 57.565 58.200 0.080 0.000 0.999 226 S CB 2.171 65.390 63.200 0.032 0.000 1.034 226 S HN 0.862 nan 8.310 nan 0.000 0.483 227 W N 2.774 124.068 121.300 -0.010 0.000 2.781 227 W HA 0.465 5.135 4.660 0.017 0.000 0.333 227 W C -0.149 176.365 176.519 -0.009 0.000 1.047 227 W CA -0.566 56.779 57.345 -0.000 0.000 1.236 227 W CB 1.017 30.482 29.460 0.007 0.000 1.394 227 W HN 0.954 nan 8.180 nan 0.000 0.466 228 Q N 4.407 123.895 119.800 -0.520 0.000 2.434 228 Q HA -0.216 4.135 4.340 0.017 0.000 0.299 228 Q C 1.384 177.238 176.000 -0.242 0.000 1.286 228 Q CA 1.699 57.206 55.803 -0.493 0.000 0.872 228 Q CB -1.222 27.020 28.738 -0.825 0.000 1.193 228 Q HN 1.312 nan 8.270 nan 0.000 0.466 229 G N -1.151 107.575 108.800 -0.122 0.000 2.175 229 G HA2 -0.320 3.651 3.960 0.017 0.000 0.265 229 G HA3 -0.320 3.651 3.960 0.017 0.000 0.265 229 G C -0.094 174.778 174.900 -0.046 0.000 0.979 229 G CA 0.721 45.781 45.100 -0.068 0.000 0.663 229 G HN 0.376 nan 8.290 nan 0.000 0.533 230 E N 0.445 120.626 120.200 -0.032 0.000 2.212 230 E HA 0.329 4.689 4.350 0.017 0.000 0.270 230 E C 0.039 176.661 176.600 0.035 0.000 0.956 230 E CA -1.006 55.393 56.400 -0.001 0.000 0.825 230 E CB 0.670 30.373 29.700 0.006 0.000 1.167 230 E HN 0.186 nan 8.360 nan 0.000 0.400 231 N N 0.943 119.649 118.700 0.011 0.000 2.492 231 N HA 0.129 4.880 4.740 0.017 0.000 0.262 231 N C -0.205 175.337 175.510 0.053 0.000 1.202 231 N CA 0.118 53.155 53.050 -0.022 0.000 0.926 231 N CB 0.817 39.275 38.487 -0.048 0.000 1.078 231 N HN 0.270 nan 8.380 nan 0.000 0.454 232 V N -1.649 118.285 119.914 0.033 0.000 3.078 232 V HA 0.915 5.045 4.120 0.017 0.000 0.311 232 V C -0.444 175.707 176.094 0.095 0.000 1.138 232 V CA -1.312 61.052 62.300 0.107 0.000 1.007 232 V CB 1.514 33.405 31.823 0.113 0.000 1.045 232 V HN 0.627 nan 8.190 nan 0.000 0.432 233 A N 1.666 124.597 122.820 0.185 0.000 2.312 233 A HA 0.876 5.206 4.320 0.017 0.000 0.326 233 A C -0.568 177.069 177.584 0.088 0.000 1.172 233 A CA -0.677 51.486 52.037 0.210 0.000 0.821 233 A CB 1.426 20.589 19.000 0.273 0.000 1.166 233 A HN 1.487 nan 8.150 nan 0.000 0.493 234 V N 2.782 122.726 119.914 0.050 0.000 2.409 234 V HA 0.339 4.469 4.120 0.017 0.000 0.290 234 V C 0.004 176.077 176.094 -0.035 0.000 1.017 234 V CA -0.629 61.623 62.300 -0.080 0.000 0.841 234 V CB 1.355 32.951 31.823 -0.378 0.000 1.003 234 V HN 0.922 nan 8.190 nan 0.000 0.426 235 K N 5.679 126.089 120.400 0.018 0.000 2.253 235 K HA 0.599 4.929 4.320 0.017 0.000 0.277 235 K C -0.885 175.731 176.600 0.027 0.000 1.053 235 K CA -0.443 55.853 56.287 0.016 0.000 0.892 235 K CB 0.775 33.261 32.500 -0.023 0.000 1.102 235 K HN 0.656 nan 8.250 nan 0.000 0.469 236 I N 5.852 126.412 120.570 -0.017 0.000 2.312 236 I HA 0.216 4.397 4.170 0.017 0.000 0.290 236 I C -0.293 175.920 176.117 0.159 0.000 1.008 236 I CA -0.813 60.538 61.300 0.084 0.000 1.226 236 I CB 0.651 38.645 38.000 -0.009 0.000 1.371 236 I HN 0.496 nan 8.210 nan 0.000 0.468 237 F N 3.717 123.779 119.950 0.185 0.000 2.410 237 F HA 0.143 4.680 4.527 0.018 0.000 0.334 237 F C 1.402 177.281 175.800 0.131 0.000 1.134 237 F CA -0.183 57.929 58.000 0.186 0.000 1.227 237 F CB 0.965 40.096 39.000 0.218 0.000 1.194 237 F HN 0.499 nan 8.300 nan 0.000 0.571 238 S N 0.226 116.071 115.700 0.241 0.000 2.584 238 S HA 0.044 4.525 4.470 0.017 0.000 0.270 238 S C 1.006 175.713 174.600 0.177 0.000 1.346 238 S CA -0.299 57.997 58.200 0.159 0.000 1.018 238 S CB 1.101 64.362 63.200 0.101 0.000 0.899 238 S HN 0.720 nan 8.310 nan 0.000 0.542 239 S N 0.184 115.955 115.700 0.118 0.000 2.515 239 S HA -0.078 4.402 4.470 0.017 0.000 0.231 239 S C 1.638 176.289 174.600 0.086 0.000 0.987 239 S CA 0.277 58.532 58.200 0.092 0.000 0.936 239 S CB -0.586 62.653 63.200 0.065 0.000 0.766 239 S HN 0.916 nan 8.310 nan 0.000 0.528 240 R N 0.102 120.660 120.500 0.097 0.000 2.320 240 R HA 0.315 4.665 4.340 0.017 0.000 0.211 240 R C 0.137 176.511 176.300 0.123 0.000 0.931 240 R CA 0.684 56.838 56.100 0.090 0.000 1.071 240 R CB -1.421 28.925 30.300 0.077 0.000 1.025 240 R HN 0.507 nan 8.270 nan 0.000 0.495 241 D N 0.566 121.072 120.400 0.176 0.000 2.740 241 D HA 0.099 4.750 4.640 0.017 0.000 0.301 241 D C 1.083 177.542 176.300 0.265 0.000 1.408 241 D CA 0.032 54.183 54.000 0.251 0.000 0.808 241 D CB 0.353 41.366 40.800 0.355 0.000 1.128 241 D HN 0.639 nan 8.370 nan 0.000 0.465 242 E N -0.073 120.227 120.200 0.166 0.000 2.153 242 E HA -0.164 4.197 4.350 0.017 0.000 0.194 242 E C 1.428 178.159 176.600 0.219 0.000 0.988 242 E CA 0.582 57.069 56.400 0.145 0.000 0.811 242 E CB 0.041 29.786 29.700 0.076 0.000 0.746 242 E HN 0.040 nan 8.360 nan 0.000 0.466 243 K N 0.931 121.430 120.400 0.166 0.000 2.148 243 K HA -0.000 4.330 4.320 0.017 0.000 0.204 243 K C 2.288 179.002 176.600 0.190 0.000 1.050 243 K CA 0.993 57.372 56.287 0.154 0.000 0.942 243 K CB -0.115 32.431 32.500 0.077 0.000 0.724 243 K HN 0.086 nan 8.250 nan 0.000 0.446 244 S N 0.461 116.283 115.700 0.203 0.000 2.368 244 S HA -0.150 4.330 4.470 0.017 0.000 0.224 244 S C 1.540 176.194 174.600 0.089 0.000 1.029 244 S CA 0.978 59.312 58.200 0.223 0.000 0.988 244 S CB -0.332 63.111 63.200 0.405 0.000 0.838 244 S HN 0.501 nan 8.310 nan 0.000 0.462 245 W N 1.681 122.706 121.300 -0.458 0.000 2.335 245 W HA -0.177 4.492 4.660 0.016 0.000 0.311 245 W C 1.841 178.205 176.519 -0.259 0.000 1.213 245 W CA 1.206 58.017 57.345 -0.891 0.000 1.274 245 W CB -0.630 28.147 29.460 -1.138 0.000 1.148 245 W HN 0.261 nan 8.180 nan 0.000 0.498 246 F N 1.557 121.473 119.950 -0.057 0.000 2.095 246 F HA -0.230 4.307 4.527 0.017 0.000 0.298 246 F C 2.663 178.293 175.800 -0.284 0.000 1.104 246 F CA 2.641 60.526 58.000 -0.191 0.000 1.232 246 F CB -0.711 38.324 39.000 0.058 0.000 0.987 246 F HN -0.185 nan 8.300 nan 0.000 0.475 247 R N 0.968 121.492 120.500 0.039 0.000 2.073 247 R HA -0.154 4.196 4.340 0.017 0.000 0.234 247 R C 2.173 178.335 176.300 -0.229 0.000 1.134 247 R CA 2.143 58.204 56.100 -0.065 0.000 0.952 247 R CB -0.759 29.548 30.300 0.012 0.000 0.850 247 R HN 0.415 nan 8.270 nan 0.000 0.433 248 E N -1.002 119.074 120.200 -0.208 0.000 2.077 248 E HA -0.159 4.201 4.350 0.017 0.000 0.193 248 E C 1.810 178.236 176.600 -0.290 0.000 0.989 248 E CA 1.806 58.096 56.400 -0.184 0.000 0.800 248 E CB -0.104 29.630 29.700 0.058 0.000 0.746 248 E HN 0.416 nan 8.360 nan 0.000 0.452 249 T N 1.027 115.254 114.554 -0.545 0.000 2.746 249 T HA -0.190 4.170 4.350 0.017 0.000 0.267 249 T C 1.824 176.171 174.700 -0.589 0.000 1.039 249 T CA 1.410 63.103 62.100 -0.678 0.000 1.142 249 T CB -0.159 67.997 68.868 -1.188 0.000 0.866 249 T HN 0.280 nan 8.240 nan 0.000 0.444 250 E N 0.320 120.153 120.200 -0.611 0.000 2.051 250 E HA -0.137 4.223 4.350 0.017 0.000 0.192 250 E C 2.058 178.440 176.600 -0.362 0.000 0.991 250 E CA 0.927 57.032 56.400 -0.492 0.000 0.799 250 E CB -0.108 29.321 29.700 -0.452 0.000 0.748 250 E HN 0.240 nan 8.360 nan 0.000 0.449 251 L N -0.019 120.988 121.223 -0.361 0.000 2.017 251 L HA -0.168 4.182 4.340 0.017 0.000 0.208 251 L C 2.270 178.911 176.870 -0.381 0.000 1.073 251 L CA 1.575 56.199 54.840 -0.360 0.000 0.745 251 L CB -0.755 41.046 42.059 -0.429 0.000 0.894 251 L HN 0.249 nan 8.230 nan 0.000 0.432 252 Y N -0.566 119.433 120.300 -0.501 0.000 2.314 252 Y HA -0.151 4.409 4.550 0.017 0.000 0.293 252 Y C 2.357 177.859 175.900 -0.665 0.000 1.129 252 Y CA 1.337 59.016 58.100 -0.703 0.000 1.201 252 Y CB -0.647 36.996 38.460 -1.361 0.000 0.999 252 Y HN 0.315 nan 8.280 nan 0.000 0.541 253 N N -1.444 117.008 118.700 -0.414 0.000 2.300 253 N HA -0.102 4.648 4.740 0.017 0.000 0.179 253 N C 1.648 177.065 175.510 -0.154 0.000 1.016 253 N CA 1.618 54.525 53.050 -0.239 0.000 0.876 253 N CB -0.034 38.322 38.487 -0.219 0.000 0.979 253 N HN 0.344 nan 8.380 nan 0.000 0.432 254 T N -3.227 111.221 114.554 -0.178 0.000 3.014 254 T HA 0.263 4.623 4.350 0.017 0.000 0.250 254 T C 0.418 175.049 174.700 -0.115 0.000 1.060 254 T CA -0.161 61.859 62.100 -0.134 0.000 1.040 254 T CB 0.089 68.870 68.868 -0.146 0.000 0.971 254 T HN -0.226 nan 8.240 nan 0.000 0.497 255 V N 2.203 122.040 119.914 -0.129 0.000 2.815 255 V HA 0.624 4.755 4.120 0.017 0.000 0.314 255 V C -0.394 175.665 176.094 -0.059 0.000 1.064 255 V CA -1.243 60.993 62.300 -0.107 0.000 0.952 255 V CB 1.774 33.510 31.823 -0.145 0.000 1.020 255 V HN 0.431 nan 8.190 nan 0.000 0.439 256 M N 4.632 124.215 119.600 -0.028 0.000 2.319 256 M HA 0.405 4.896 4.480 0.017 0.000 0.343 256 M C -0.485 175.857 176.300 0.070 0.000 1.364 256 M CA 0.447 55.763 55.300 0.028 0.000 1.292 256 M CB -0.473 32.147 32.600 0.034 0.000 1.432 256 M HN 0.547 nan 8.290 nan 0.000 0.448 257 L N 3.174 124.453 121.223 0.093 0.000 2.910 257 L HA 0.365 4.715 4.340 0.017 0.000 0.252 257 L C 0.418 177.405 176.870 0.195 0.000 1.195 257 L CA -0.240 54.681 54.840 0.134 0.000 1.003 257 L CB -0.002 42.075 42.059 0.030 0.000 1.328 257 L HN 0.588 nan 8.230 nan 0.000 0.540 258 R N 0.920 121.524 120.500 0.173 0.000 2.421 258 R HA 0.160 4.510 4.340 0.017 0.000 0.305 258 R C -0.602 175.777 176.300 0.131 0.000 1.039 258 R CA 0.392 56.582 56.100 0.150 0.000 1.003 258 R CB 0.242 30.613 30.300 0.117 0.000 0.959 258 R HN 0.142 nan 8.270 nan 0.000 0.427 259 H N 1.592 120.647 119.070 -0.024 0.000 3.112 259 H HA -0.017 4.549 4.556 0.017 0.000 0.347 259 H C -0.029 175.273 175.328 -0.043 0.000 1.188 259 H CA -0.405 55.559 56.048 -0.141 0.000 1.240 259 H CB 1.657 31.204 29.762 -0.358 0.000 1.920 259 H HN 0.704 nan 8.280 nan 0.000 0.535 260 E N 2.429 122.397 120.200 -0.386 0.000 2.219 260 E HA -0.186 4.174 4.350 0.017 0.000 0.198 260 E C -0.107 176.490 176.600 -0.004 0.000 0.998 260 E CA 1.445 57.736 56.400 -0.181 0.000 0.818 260 E CB 0.194 29.739 29.700 -0.258 0.000 0.741 260 E HN 0.531 nan 8.360 nan 0.000 0.477 261 N N -0.506 118.317 118.700 0.205 0.000 2.275 261 N HA 0.263 5.013 4.740 0.017 0.000 0.236 261 N C -0.842 174.779 175.510 0.184 0.000 1.154 261 N CA -0.147 53.024 53.050 0.201 0.000 0.866 261 N CB 1.072 39.684 38.487 0.208 0.000 1.093 261 N HN -0.022 nan 8.380 nan 0.000 0.515 262 I N 1.092 121.783 120.570 0.201 0.000 2.533 262 I HA 0.213 4.393 4.170 0.017 0.000 0.290 262 I C -0.756 175.474 176.117 0.189 0.000 1.056 262 I CA -1.219 60.185 61.300 0.174 0.000 1.057 262 I CB 2.170 40.276 38.000 0.176 0.000 1.240 262 I HN -0.037 nan 8.210 nan 0.000 0.423 263 L N 5.863 127.206 121.223 0.200 0.000 2.540 263 L HA 0.273 4.623 4.340 0.017 0.000 0.276 263 L C 0.652 177.617 176.870 0.158 0.000 1.212 263 L CA 0.547 55.508 54.840 0.202 0.000 0.893 263 L CB 0.384 42.571 42.059 0.213 0.000 1.138 263 L HN 0.681 nan 8.230 nan 0.000 0.491 264 G N 5.041 113.814 108.800 -0.044 0.000 2.364 264 G HA2 0.263 4.233 3.960 0.017 0.000 0.267 264 G HA3 0.263 4.233 3.960 0.017 0.000 0.267 264 G C -0.819 173.783 174.900 -0.497 0.000 1.233 264 G CA -0.466 44.400 45.100 -0.390 0.000 0.885 264 G HN 0.655 nan 8.290 nan 0.000 0.490 265 F N 3.153 122.769 119.950 -0.557 0.000 2.385 265 F HA 0.580 5.117 4.527 0.017 0.000 0.336 265 F C 0.699 176.278 175.800 -0.368 0.000 1.100 265 F CA -1.028 56.572 58.000 -0.666 0.000 1.116 265 F CB 1.088 39.428 39.000 -1.101 0.000 1.166 265 F HN 0.310 nan 8.300 nan 0.000 0.511 266 I N 3.164 123.124 120.570 -1.015 0.000 3.345 266 I HA 0.447 4.628 4.170 0.017 0.000 0.258 266 I C 0.399 175.748 176.117 -1.281 0.000 1.134 266 I CA 0.202 60.998 61.300 -0.839 0.000 1.457 266 I CB 0.204 37.922 38.000 -0.471 0.000 1.425 266 I HN 0.674 nan 8.210 nan 0.000 0.461 267 A N -0.255 121.722 122.820 -1.406 0.000 2.586 267 A HA 0.700 5.030 4.320 0.017 0.000 0.290 267 A C -1.200 176.170 177.584 -0.356 0.000 1.086 267 A CA -0.336 51.163 52.037 -0.897 0.000 0.665 267 A CB 1.640 20.340 19.000 -0.500 0.000 1.279 267 A HN -0.030 nan 8.150 nan 0.000 0.423 268 S N 0.256 115.997 115.700 0.069 0.000 2.557 268 S HA 0.710 5.190 4.470 0.017 0.000 0.291 268 S C -1.785 173.011 174.600 0.327 0.000 1.116 268 S CA -0.515 57.872 58.200 0.311 0.000 0.992 268 S CB 1.138 64.481 63.200 0.239 0.000 1.028 268 S HN 0.644 nan 8.310 nan 0.000 0.484 269 D N 2.586 123.239 120.400 0.420 0.000 2.570 269 D HA 0.423 5.073 4.640 0.017 0.000 0.244 269 D C -0.848 175.487 176.300 0.058 0.000 1.178 269 D CA -0.457 53.664 54.000 0.203 0.000 0.881 269 D CB 1.882 42.669 40.800 -0.022 0.000 1.453 269 D HN 0.536 nan 8.370 nan 0.000 0.447 270 M N 0.666 120.200 119.600 -0.109 0.000 2.336 270 M HA 0.462 4.952 4.480 0.017 0.000 0.342 270 M C 0.035 176.132 176.300 -0.338 0.000 1.128 270 M CA -0.409 54.722 55.300 -0.281 0.000 1.016 270 M CB 2.178 34.636 32.600 -0.237 0.000 1.665 270 M HN 0.186 nan 8.290 nan 0.000 0.445 271 T N 0.255 114.546 114.554 -0.439 0.000 2.816 271 T HA 0.431 4.791 4.350 0.017 0.000 0.299 271 T C -1.529 172.973 174.700 -0.329 0.000 1.230 271 T CA -0.498 61.320 62.100 -0.470 0.000 1.007 271 T CB 2.163 70.525 68.868 -0.844 0.000 1.289 271 T HN 0.655 nan 8.240 nan 0.000 0.508 272 S N 1.376 116.916 115.700 -0.266 0.000 2.449 272 S HA 0.782 5.262 4.470 0.017 0.000 0.310 272 S C -1.086 173.398 174.600 -0.193 0.000 1.096 272 S CA -0.716 57.377 58.200 -0.179 0.000 1.095 272 S CB 0.192 63.311 63.200 -0.134 0.000 1.007 272 S HN 0.564 nan 8.310 nan 0.000 0.474 273 R N 2.747 123.135 120.500 -0.187 0.000 2.584 273 R HA 0.277 4.627 4.340 0.017 0.000 0.276 273 R C -0.774 175.337 176.300 -0.316 0.000 1.046 273 R CA -0.627 55.268 56.100 -0.341 0.000 0.906 273 R CB 1.095 31.125 30.300 -0.450 0.000 1.215 273 R HN 0.959 nan 8.270 nan 0.000 0.449 274 H N -0.108 118.967 119.070 0.008 0.000 2.791 274 H HA -0.162 4.404 4.556 0.018 0.000 0.302 274 H C -0.408 174.922 175.328 0.003 0.000 1.198 274 H CA 0.736 56.792 56.048 0.012 0.000 1.145 274 H CB -1.885 27.892 29.762 0.026 0.000 1.385 274 H HN 0.821 nan 8.280 nan 0.000 0.409 275 S N -1.570 114.154 115.700 0.041 0.000 3.614 275 S HA -0.134 4.346 4.470 0.017 0.000 0.360 275 S C 0.599 175.208 174.600 0.016 0.000 1.023 275 S CA 1.066 59.276 58.200 0.016 0.000 1.114 275 S CB -1.407 61.809 63.200 0.026 0.000 0.907 275 S HN 1.390 nan 8.310 nan 0.000 0.470 276 S N -1.649 114.054 115.700 0.006 0.000 2.615 276 S HA 0.705 5.186 4.470 0.017 0.000 0.269 276 S C -0.559 174.023 174.600 -0.029 0.000 1.161 276 S CA -0.771 57.430 58.200 0.002 0.000 0.817 276 S CB 1.673 64.896 63.200 0.038 0.000 1.131 276 S HN 0.155 nan 8.310 nan 0.000 0.467 277 T N 2.508 117.039 114.554 -0.039 0.000 2.794 277 T HA 0.400 4.760 4.350 0.017 0.000 0.296 277 T C -0.464 174.199 174.700 -0.061 0.000 0.949 277 T CA -0.145 61.906 62.100 -0.082 0.000 1.101 277 T CB 0.394 69.203 68.868 -0.099 0.000 0.905 277 T HN 0.546 nan 8.240 nan 0.000 0.516 278 Q N 2.364 122.113 119.800 -0.084 0.000 2.342 278 Q HA 0.536 4.886 4.340 0.017 0.000 0.267 278 Q C -0.861 175.092 176.000 -0.079 0.000 1.038 278 Q CA -0.782 55.035 55.803 0.023 0.000 0.832 278 Q CB 2.181 31.054 28.738 0.224 0.000 1.323 278 Q HN 0.535 nan 8.270 nan 0.000 0.448 279 L N 1.932 123.132 121.223 -0.038 0.000 2.272 279 L HA 0.474 4.825 4.340 0.017 0.000 0.289 279 L C -1.130 175.940 176.870 0.333 0.000 1.032 279 L CA -0.662 53.944 54.840 -0.390 0.000 0.810 279 L CB 0.608 41.981 42.059 -1.143 0.000 1.205 279 L HN 0.448 nan 8.230 nan 0.000 0.422 280 W N 4.308 125.650 121.300 0.071 0.000 2.529 280 W HA 0.535 5.206 4.660 0.018 0.000 0.321 280 W C -0.706 176.141 176.519 0.547 0.000 1.047 280 W CA -0.917 56.616 57.345 0.313 0.000 1.216 280 W CB 1.539 31.080 29.460 0.136 0.000 1.357 280 W HN 0.129 nan 8.180 nan 0.000 0.489 281 L N 4.816 126.476 121.223 0.729 0.000 2.296 281 L HA 0.619 4.970 4.340 0.017 0.000 0.286 281 L C -0.861 176.164 176.870 0.258 0.000 1.023 281 L CA -0.636 54.514 54.840 0.517 0.000 0.812 281 L CB 0.759 43.182 42.059 0.607 0.000 1.223 281 L HN 0.264 nan 8.230 nan 0.000 0.421 282 I N 4.205 124.825 120.570 0.085 0.000 2.433 282 I HA 0.675 4.855 4.170 0.017 0.000 0.292 282 I C 0.202 176.212 176.117 -0.178 0.000 1.001 282 I CA -0.057 61.211 61.300 -0.054 0.000 1.119 282 I CB 2.010 39.931 38.000 -0.131 0.000 1.289 282 I HN 0.740 nan 8.210 nan 0.000 0.438 283 T N 0.199 114.709 114.554 -0.073 0.000 2.778 283 T HA 0.491 4.852 4.350 0.017 0.000 0.293 283 T C -0.294 174.443 174.700 0.061 0.000 1.144 283 T CA -0.908 61.142 62.100 -0.083 0.000 1.010 283 T CB 0.707 69.560 68.868 -0.025 0.000 1.325 283 T HN 0.508 nan 8.240 nan 0.000 0.515 284 H N -0.386 118.668 119.070 -0.028 0.000 2.948 284 H HA 0.188 4.754 4.556 0.017 0.000 0.351 284 H C -1.039 174.219 175.328 -0.117 0.000 1.079 284 H CA -0.178 55.823 56.048 -0.077 0.000 1.407 284 H CB 0.288 29.967 29.762 -0.138 0.000 1.373 284 H HN 0.517 nan 8.280 nan 0.000 0.605 285 Y N 2.982 123.190 120.300 -0.154 0.000 2.328 285 Y HA 0.143 4.703 4.550 0.017 0.000 0.337 285 Y C -0.575 175.108 175.900 -0.361 0.000 1.008 285 Y CA -0.833 57.172 58.100 -0.159 0.000 1.129 285 Y CB 0.559 38.986 38.460 -0.055 0.000 1.185 285 Y HN 0.612 nan 8.280 nan 0.000 0.476 286 H N 6.845 125.543 119.070 -0.619 0.000 2.725 286 H HA 0.120 4.687 4.556 0.017 0.000 0.283 286 H C 0.805 175.729 175.328 -0.674 0.000 1.110 286 H CA -0.001 55.766 56.048 -0.468 0.000 1.289 286 H CB 0.990 30.603 29.762 -0.248 0.000 1.400 286 H HN 0.914 nan 8.280 nan 0.000 0.493 287 E N 2.143 122.085 120.200 -0.429 0.000 2.171 287 E HA -0.175 4.185 4.350 0.017 0.000 0.197 287 E C 0.929 177.468 176.600 -0.101 0.000 0.997 287 E CA 0.976 57.250 56.400 -0.210 0.000 0.810 287 E CB 0.124 29.861 29.700 0.061 0.000 0.738 287 E HN 0.279 nan 8.360 nan 0.000 0.467 288 M N 0.903 120.451 119.600 -0.086 0.000 2.549 288 M HA 0.115 4.605 4.480 0.017 0.000 0.260 288 M C 1.380 177.640 176.300 -0.068 0.000 1.076 288 M CA 1.255 56.517 55.300 -0.062 0.000 1.090 288 M CB -1.211 31.298 32.600 -0.152 0.000 1.418 288 M HN 0.375 nan 8.290 nan 0.000 0.486 289 G N 0.572 109.308 108.800 -0.107 0.000 2.593 289 G HA2 -0.217 3.753 3.960 0.017 0.000 0.237 289 G HA3 -0.217 3.753 3.960 0.017 0.000 0.237 289 G C -0.054 174.803 174.900 -0.072 0.000 1.312 289 G CA 0.035 45.091 45.100 -0.073 0.000 0.896 289 G HN 0.668 nan 8.290 nan 0.000 0.574 290 S N -0.693 114.994 115.700 -0.022 0.000 2.603 290 S HA 0.489 4.969 4.470 0.017 0.000 0.268 290 S C 1.491 176.100 174.600 0.015 0.000 1.317 290 S CA 0.341 58.536 58.200 -0.007 0.000 1.012 290 S CB 1.669 64.893 63.200 0.041 0.000 0.926 290 S HN 1.907 nan 8.310 nan 0.000 0.539 291 L N 1.713 122.941 121.223 0.009 0.000 2.046 291 L HA -0.002 4.348 4.340 0.017 0.000 0.208 291 L C 2.156 179.070 176.870 0.073 0.000 1.077 291 L CA 1.840 56.704 54.840 0.040 0.000 0.747 291 L CB -1.292 40.782 42.059 0.025 0.000 0.896 291 L HN 0.906 nan 8.230 nan 0.000 0.432 292 Y N 0.617 120.889 120.300 -0.046 0.000 2.081 292 Y HA -0.329 4.230 4.550 0.015 0.000 0.280 292 Y C 2.239 177.991 175.900 -0.248 0.000 1.163 292 Y CA 2.379 60.396 58.100 -0.139 0.000 1.135 292 Y CB -0.448 37.972 38.460 -0.067 0.000 0.970 292 Y HN 0.342 nan 8.280 nan 0.000 0.498 293 D N -1.286 119.020 120.400 -0.158 0.000 2.123 293 D HA -0.199 4.451 4.640 0.017 0.000 0.200 293 D C 2.010 178.197 176.300 -0.189 0.000 0.976 293 D CA 1.480 55.337 54.000 -0.239 0.000 0.831 293 D CB -0.928 39.859 40.800 -0.022 0.000 0.974 293 D HN 0.487 nan 8.370 nan 0.000 0.469 294 Y N 1.610 121.795 120.300 -0.192 0.000 2.193 294 Y HA -0.178 4.382 4.550 0.017 0.000 0.285 294 Y C 2.164 177.957 175.900 -0.179 0.000 1.166 294 Y CA 1.302 59.312 58.100 -0.151 0.000 1.181 294 Y CB -0.327 38.071 38.460 -0.104 0.000 0.976 294 Y HN -0.079 nan 8.280 nan 0.000 0.520 295 L N -0.174 120.962 121.223 -0.144 0.000 2.275 295 L HA -0.229 4.121 4.340 0.017 0.000 0.215 295 L C 2.083 178.796 176.870 -0.262 0.000 1.119 295 L CA 1.260 55.990 54.840 -0.184 0.000 0.790 295 L CB -0.446 41.568 42.059 -0.076 0.000 0.919 295 L HN 0.336 nan 8.230 nan 0.000 0.443 296 Q N -0.463 119.098 119.800 -0.397 0.000 2.451 296 Q HA 0.003 4.354 4.340 0.017 0.000 0.206 296 Q C 1.597 177.465 176.000 -0.221 0.000 0.947 296 Q CA 0.618 56.235 55.803 -0.310 0.000 0.937 296 Q CB 0.349 28.831 28.738 -0.427 0.000 1.025 296 Q HN 0.560 nan 8.270 nan 0.000 0.511 297 L N -1.379 119.686 121.223 -0.262 0.000 2.817 297 L HA 0.274 4.624 4.340 0.017 0.000 0.248 297 L C 0.568 177.275 176.870 -0.272 0.000 1.133 297 L CA 0.020 54.720 54.840 -0.233 0.000 0.935 297 L CB 1.263 43.188 42.059 -0.223 0.000 1.266 297 L HN -0.090 nan 8.230 nan 0.000 0.535 298 T N -0.688 113.661 114.554 -0.341 0.000 2.792 298 T HA 0.474 4.835 4.350 0.017 0.000 0.303 298 T C -0.794 173.762 174.700 -0.241 0.000 1.310 298 T CA -0.225 61.688 62.100 -0.312 0.000 1.007 298 T CB 1.886 70.484 68.868 -0.450 0.000 1.335 298 T HN 0.116 nan 8.240 nan 0.000 0.504 299 T N 0.661 115.111 114.554 -0.174 0.000 2.949 299 T HA 0.840 5.201 4.350 0.017 0.000 0.287 299 T C -0.711 173.922 174.700 -0.111 0.000 1.034 299 T CA -0.872 61.152 62.100 -0.128 0.000 1.018 299 T CB 0.974 69.784 68.868 -0.097 0.000 1.135 299 T HN 0.517 nan 8.240 nan 0.000 0.532 300 L N 1.658 122.827 121.223 -0.089 0.000 2.362 300 L HA 0.543 4.894 4.340 0.017 0.000 0.271 300 L C -0.334 176.494 176.870 -0.069 0.000 1.002 300 L CA -1.242 53.559 54.840 -0.065 0.000 0.818 300 L CB 1.968 43.993 42.059 -0.057 0.000 1.298 300 L HN 0.857 nan 8.230 nan 0.000 0.420 301 D N -0.417 119.951 120.400 -0.054 0.000 2.478 301 D HA 0.159 4.809 4.640 0.017 0.000 0.269 301 D C 0.813 177.074 176.300 -0.066 0.000 1.232 301 D CA -0.505 53.461 54.000 -0.057 0.000 1.059 301 D CB 0.459 41.234 40.800 -0.043 0.000 1.104 301 D HN 0.435 nan 8.370 nan 0.000 0.566 302 T N -0.558 113.956 114.554 -0.067 0.000 2.708 302 T HA -0.095 4.265 4.350 0.017 0.000 0.266 302 T C 1.903 176.567 174.700 -0.061 0.000 1.037 302 T CA 1.299 63.354 62.100 -0.076 0.000 1.146 302 T CB -0.328 68.499 68.868 -0.069 0.000 0.865 302 T HN 0.269 nan 8.240 nan 0.000 0.435 303 V N 1.472 121.359 119.914 -0.044 0.000 2.343 303 V HA -0.175 3.955 4.120 0.017 0.000 0.247 303 V C 2.708 178.785 176.094 -0.029 0.000 1.051 303 V CA 1.878 64.158 62.300 -0.033 0.000 1.036 303 V CB -0.750 31.058 31.823 -0.025 0.000 0.654 303 V HN 0.437 nan 8.190 nan 0.000 0.451 304 S N -1.269 114.416 115.700 -0.026 0.000 2.368 304 S HA -0.235 4.245 4.470 0.017 0.000 0.224 304 S C 2.052 176.641 174.600 -0.019 0.000 1.029 304 S CA 1.497 59.690 58.200 -0.012 0.000 0.988 304 S CB -0.629 62.574 63.200 0.005 0.000 0.838 304 S HN 0.732 nan 8.310 nan 0.000 0.462 305 C N 1.901 121.175 119.300 -0.044 0.000 2.413 305 C HA -0.040 4.431 4.460 0.017 0.000 0.277 305 C C 2.425 177.379 174.990 -0.061 0.000 1.228 305 C CA 0.782 59.760 59.018 -0.068 0.000 1.731 305 C CB -1.529 26.141 27.740 -0.117 0.000 2.042 305 C HN 0.567 nan 8.230 nan 0.000 0.468 306 L N 0.253 121.442 121.223 -0.058 0.000 2.109 306 L HA -0.054 4.297 4.340 0.017 0.000 0.207 306 L C 2.968 179.825 176.870 -0.021 0.000 1.086 306 L CA 1.582 56.396 54.840 -0.044 0.000 0.760 306 L CB -0.825 41.207 42.059 -0.044 0.000 0.910 306 L HN 0.390 nan 8.230 nan 0.000 0.437 307 R N 0.777 121.264 120.500 -0.021 0.000 2.096 307 R HA -0.204 4.146 4.340 0.017 0.000 0.240 307 R C 2.282 178.576 176.300 -0.011 0.000 1.139 307 R CA 1.716 57.807 56.100 -0.014 0.000 0.952 307 R CB -0.273 30.016 30.300 -0.017 0.000 0.854 307 R HN 0.276 nan 8.270 nan 0.000 0.436 308 I N 0.385 120.946 120.570 -0.015 0.000 2.113 308 I HA -0.279 3.902 4.170 0.017 0.000 0.238 308 I C 2.403 178.527 176.117 0.012 0.000 1.070 308 I CA 1.570 62.861 61.300 -0.014 0.000 1.332 308 I CB -0.253 37.738 38.000 -0.015 0.000 1.044 308 I HN 0.177 nan 8.210 nan 0.000 0.402 309 V N -0.992 118.930 119.914 0.013 0.000 2.427 309 V HA -0.195 3.935 4.120 0.017 0.000 0.248 309 V C 2.369 178.547 176.094 0.141 0.000 1.051 309 V CA 1.309 63.648 62.300 0.066 0.000 1.048 309 V CB -0.900 30.927 31.823 0.007 0.000 0.666 309 V HN 0.365 nan 8.190 nan 0.000 0.456 310 L N 2.553 123.819 121.223 0.071 0.000 2.017 310 L HA -0.101 4.250 4.340 0.017 0.000 0.208 310 L C 2.833 179.736 176.870 0.055 0.000 1.073 310 L CA 2.566 57.441 54.840 0.057 0.000 0.745 310 L CB -0.969 41.105 42.059 0.025 0.000 0.894 310 L HN 0.655 nan 8.230 nan 0.000 0.432 311 S N -0.635 115.091 115.700 0.044 0.000 2.370 311 S HA -0.217 4.263 4.470 0.017 0.000 0.226 311 S C 2.084 176.721 174.600 0.063 0.000 1.033 311 S CA 1.670 59.895 58.200 0.041 0.000 1.011 311 S CB -1.089 62.117 63.200 0.011 0.000 0.852 311 S HN 0.524 nan 8.310 nan 0.000 0.457 312 I N 2.351 122.976 120.570 0.092 0.000 2.179 312 I HA -0.114 4.067 4.170 0.017 0.000 0.242 312 I C 3.113 179.279 176.117 0.081 0.000 1.088 312 I CA 1.208 62.591 61.300 0.137 0.000 1.357 312 I CB -0.723 37.431 38.000 0.256 0.000 1.051 312 I HN 0.442 nan 8.210 nan 0.000 0.409 313 A N -0.338 122.510 122.820 0.047 0.000 1.969 313 A HA -0.202 4.128 4.320 0.017 0.000 0.218 313 A C 2.478 179.979 177.584 -0.138 0.000 1.169 313 A CA 2.026 53.924 52.037 -0.232 0.000 0.635 313 A CB -0.631 18.215 19.000 -0.257 0.000 0.810 313 A HN 0.391 nan 8.150 nan 0.000 0.445 314 S N -0.617 115.068 115.700 -0.025 0.000 2.387 314 S HA 0.009 4.489 4.470 0.017 0.000 0.226 314 S C 2.010 176.607 174.600 -0.004 0.000 1.026 314 S CA 1.550 59.765 58.200 0.025 0.000 0.972 314 S CB -0.557 62.707 63.200 0.107 0.000 0.814 314 S HN 0.660 nan 8.310 nan 0.000 0.477 315 G N 1.459 110.260 108.800 0.002 0.000 2.421 315 G HA2 -0.131 3.840 3.960 0.017 0.000 0.216 315 G HA3 -0.131 3.840 3.960 0.017 0.000 0.216 315 G C 1.367 176.191 174.900 -0.127 0.000 1.171 315 G CA 1.027 46.083 45.100 -0.072 0.000 0.775 315 G HN 0.491 nan 8.290 nan 0.000 0.543 316 L N 1.283 122.409 121.223 -0.161 0.000 2.056 316 L HA 0.210 4.560 4.340 0.017 0.000 0.207 316 L C 3.094 179.737 176.870 -0.378 0.000 1.078 316 L CA 1.993 56.649 54.840 -0.307 0.000 0.749 316 L CB -0.676 41.137 42.059 -0.409 0.000 0.901 316 L HN 0.237 nan 8.230 nan 0.000 0.433 317 A N -1.452 121.216 122.820 -0.253 0.000 1.902 317 A HA -0.313 4.017 4.320 0.017 0.000 0.217 317 A C 2.274 179.822 177.584 -0.060 0.000 1.181 317 A CA 1.875 53.832 52.037 -0.134 0.000 0.623 317 A CB -1.034 17.920 19.000 -0.076 0.000 0.818 317 A HN 0.688 nan 8.150 nan 0.000 0.443 318 H N -0.179 118.770 119.070 -0.203 0.000 2.353 318 H HA -0.027 4.539 4.556 0.017 0.000 0.300 318 H C 1.795 177.041 175.328 -0.136 0.000 1.090 318 H CA 1.933 57.841 56.048 -0.234 0.000 1.327 318 H CB -0.251 29.150 29.762 -0.601 0.000 1.383 318 H HN 0.369 nan 8.280 nan 0.000 0.508 319 L N -0.603 120.574 121.223 -0.078 0.000 1.989 319 L HA -0.265 4.085 4.340 0.017 0.000 0.211 319 L C 2.391 179.324 176.870 0.105 0.000 1.071 319 L CA 1.917 56.753 54.840 -0.008 0.000 0.749 319 L CB -0.618 41.481 42.059 0.068 0.000 0.890 319 L HN 0.543 nan 8.230 nan 0.000 0.431 320 H N -0.365 118.698 119.070 -0.011 0.000 2.457 320 H HA 0.012 4.578 4.556 0.017 0.000 0.294 320 H C 0.897 176.263 175.328 0.063 0.000 1.064 320 H CA 0.137 56.227 56.048 0.070 0.000 1.330 320 H CB 0.050 29.834 29.762 0.036 0.000 1.395 320 H HN 0.326 nan 8.280 nan 0.000 0.541 321 I N 0.043 120.654 120.570 0.069 0.000 2.472 321 I HA 0.212 4.392 4.170 0.017 0.000 0.290 321 I C -0.004 176.037 176.117 -0.126 0.000 1.016 321 I CA -0.678 60.616 61.300 -0.009 0.000 1.348 321 I CB 1.506 39.489 38.000 -0.028 0.000 1.417 321 I HN -0.045 nan 8.210 nan 0.000 0.521 322 E N 6.012 126.122 120.200 -0.151 0.000 2.259 322 E HA 0.487 4.847 4.350 0.017 0.000 0.281 322 E C -1.140 175.193 176.600 -0.445 0.000 1.027 322 E CA -0.616 55.574 56.400 -0.351 0.000 0.838 322 E CB 1.125 30.571 29.700 -0.424 0.000 1.066 322 E HN 0.635 nan 8.360 nan 0.000 0.401 323 I N 4.771 125.046 120.570 -0.492 0.000 2.441 323 I HA 0.334 4.514 4.170 0.017 0.000 0.295 323 I C -0.571 175.231 176.117 -0.525 0.000 0.994 323 I CA -0.777 60.309 61.300 -0.358 0.000 1.144 323 I CB 0.898 38.797 38.000 -0.169 0.000 1.314 323 I HN 0.487 nan 8.210 nan 0.000 0.445 324 F N 2.316 122.258 119.950 -0.014 0.000 2.525 324 F HA 0.840 5.378 4.527 0.017 0.000 0.346 324 F C 0.978 176.775 175.800 -0.004 0.000 1.072 324 F CA -0.230 57.761 58.000 -0.015 0.000 1.033 324 F CB 1.220 40.212 39.000 -0.012 0.000 1.324 324 F HN 0.652 nan 8.300 nan 0.000 0.491 325 G N 0.010 108.938 108.800 0.213 0.000 2.728 325 G HA2 -0.157 3.813 3.960 0.017 0.000 0.294 325 G HA3 -0.157 3.813 3.960 0.017 0.000 0.294 325 G C 0.456 175.396 174.900 0.067 0.000 1.342 325 G CA -0.299 44.867 45.100 0.111 0.000 0.866 325 G HN 1.036 nan 8.290 nan 0.000 0.534 326 T N -1.917 112.666 114.554 0.048 0.000 3.055 326 T HA -0.007 4.353 4.350 0.017 0.000 0.265 326 T C 2.170 176.887 174.700 0.028 0.000 1.111 326 T CA 1.894 64.013 62.100 0.032 0.000 1.118 326 T CB -0.171 68.715 68.868 0.029 0.000 0.909 326 T HN 1.042 nan 8.240 nan 0.000 0.501 327 Q N 1.498 121.319 119.800 0.035 0.000 2.436 327 Q HA 0.230 4.580 4.340 0.017 0.000 0.209 327 Q C 1.503 177.514 176.000 0.018 0.000 0.965 327 Q CA 0.560 56.386 55.803 0.037 0.000 0.910 327 Q CB -0.626 28.142 28.738 0.051 0.000 0.980 327 Q HN 0.528 nan 8.270 nan 0.000 0.491 328 G N 1.575 110.369 108.800 -0.010 0.000 2.631 328 G HA2 0.333 4.303 3.960 0.017 0.000 0.271 328 G HA3 0.333 4.303 3.960 0.017 0.000 0.271 328 G C -0.741 174.094 174.900 -0.108 0.000 1.302 328 G CA -0.383 44.669 45.100 -0.079 0.000 1.002 328 G HN 0.370 nan 8.290 nan 0.000 0.519 329 K N -0.885 119.397 120.400 -0.195 0.000 2.578 329 K HA 0.425 4.755 4.320 0.017 0.000 0.269 329 K C -3.193 173.245 176.600 -0.270 0.000 0.941 329 K CA -1.666 54.506 56.287 -0.191 0.000 0.847 329 K CB 2.223 34.624 32.500 -0.166 0.000 1.397 329 K HN 0.324 nan 8.250 nan 0.000 0.422 330 P HA 0.015 nan 4.420 nan 0.000 0.271 330 P C -0.521 176.629 177.300 -0.250 0.000 1.244 330 P CA -0.306 62.633 63.100 -0.268 0.000 0.793 330 P CB 0.473 32.032 31.700 -0.234 0.000 0.984 331 A N 1.330 123.985 122.820 -0.274 0.000 2.440 331 A HA 0.473 4.803 4.320 0.017 0.000 0.251 331 A C 0.188 177.702 177.584 -0.116 0.000 1.089 331 A CA -0.217 51.704 52.037 -0.194 0.000 0.779 331 A CB -0.666 18.159 19.000 -0.292 0.000 1.022 331 A HN 0.445 nan 8.150 nan 0.000 0.492 332 I N 1.506 122.186 120.570 0.182 0.000 2.499 332 I HA 0.511 4.692 4.170 0.017 0.000 0.288 332 I C 0.331 176.685 176.117 0.394 0.000 1.048 332 I CA -0.311 61.130 61.300 0.236 0.000 1.062 332 I CB 2.053 40.087 38.000 0.056 0.000 1.238 332 I HN 0.699 nan 8.210 nan 0.000 0.426 333 A N 4.321 127.345 122.820 0.340 0.000 2.312 333 A HA 0.385 4.715 4.320 0.017 0.000 0.326 333 A C 0.530 178.223 177.584 0.181 0.000 1.172 333 A CA -0.352 51.784 52.037 0.165 0.000 0.821 333 A CB 0.621 19.558 19.000 -0.106 0.000 1.166 333 A HN 0.890 nan 8.150 nan 0.000 0.493 334 H N 1.515 120.676 119.070 0.151 0.000 2.317 334 H HA -0.023 4.543 4.556 0.017 0.000 0.304 334 H C 0.671 176.050 175.328 0.085 0.000 1.067 334 H CA 2.034 58.141 56.048 0.099 0.000 1.352 334 H CB 0.106 29.928 29.762 0.101 0.000 1.398 334 H HN 0.908 nan 8.280 nan 0.000 0.510 335 R N -0.672 120.039 120.500 0.352 0.000 3.840 335 R HA -0.169 4.181 4.340 0.017 0.000 0.464 335 R C -0.504 175.975 176.300 0.298 0.000 0.986 335 R CA 1.165 57.428 56.100 0.272 0.000 1.305 335 R CB -1.519 28.878 30.300 0.163 0.000 1.950 335 R HN 0.319 nan 8.270 nan 0.000 0.526 336 D N 0.259 120.949 120.400 0.483 0.000 3.078 336 D HA 0.160 4.810 4.640 0.017 0.000 0.363 336 D C -1.037 175.330 176.300 0.111 0.000 1.391 336 D CA -0.440 53.733 54.000 0.289 0.000 0.754 336 D CB 0.346 41.289 40.800 0.238 0.000 1.238 336 D HN 0.024 nan 8.370 nan 0.000 0.500 337 L N 2.150 123.315 121.223 -0.097 0.000 2.416 337 L HA 0.404 4.754 4.340 0.017 0.000 0.272 337 L C -0.041 176.632 176.870 -0.329 0.000 1.161 337 L CA 0.733 55.357 54.840 -0.359 0.000 0.845 337 L CB 0.102 42.031 42.059 -0.216 0.000 1.119 337 L HN 0.266 nan 8.230 nan 0.000 0.464 338 K N 0.633 120.804 120.400 -0.382 0.000 2.685 338 K HA 0.260 4.590 4.320 0.017 0.000 0.290 338 K C 0.231 176.694 176.600 -0.229 0.000 1.018 338 K CA -0.124 55.782 56.287 -0.635 0.000 0.860 338 K CB 0.380 32.239 32.500 -1.068 0.000 1.498 338 K HN 0.301 nan 8.250 nan 0.000 0.390 339 S N -0.064 115.617 115.700 -0.031 0.000 2.419 339 S HA -0.175 4.305 4.470 0.017 0.000 0.233 339 S C 1.576 176.222 174.600 0.076 0.000 1.016 339 S CA 1.181 59.449 58.200 0.113 0.000 0.974 339 S CB -0.255 63.136 63.200 0.319 0.000 0.786 339 S HN 0.643 nan 8.310 nan 0.000 0.492 340 K N 1.285 121.675 120.400 -0.017 0.000 2.288 340 K HA 0.095 4.426 4.320 0.017 0.000 0.201 340 K C 0.473 177.016 176.600 -0.095 0.000 1.048 340 K CA 0.707 56.948 56.287 -0.077 0.000 0.956 340 K CB -0.089 32.268 32.500 -0.239 0.000 0.746 340 K HN 0.234 nan 8.250 nan 0.000 0.461 341 N N 0.579 119.223 118.700 -0.093 0.000 2.276 341 N HA 0.156 4.906 4.740 0.017 0.000 0.212 341 N C -0.803 174.690 175.510 -0.030 0.000 1.127 341 N CA 0.284 53.304 53.050 -0.051 0.000 0.834 341 N CB 0.443 38.920 38.487 -0.016 0.000 1.014 341 N HN 0.136 nan 8.380 nan 0.000 0.491 342 I N 0.878 121.425 120.570 -0.039 0.000 2.466 342 I HA 0.322 4.502 4.170 0.017 0.000 0.289 342 I C -0.574 175.504 176.117 -0.065 0.000 1.026 342 I CA -0.698 60.577 61.300 -0.042 0.000 1.078 342 I CB 2.047 40.028 38.000 -0.031 0.000 1.249 342 I HN -0.313 nan 8.210 nan 0.000 0.429 343 L N 6.125 127.281 121.223 -0.112 0.000 2.331 343 L HA 0.607 4.958 4.340 0.017 0.000 0.275 343 L C -0.500 176.208 176.870 -0.271 0.000 1.022 343 L CA -1.016 53.715 54.840 -0.181 0.000 0.812 343 L CB 1.932 43.870 42.059 -0.202 0.000 1.257 343 L HN 0.240 nan 8.230 nan 0.000 0.435 344 V N 1.924 121.656 119.914 -0.303 0.000 2.427 344 V HA 0.371 4.501 4.120 0.017 0.000 0.286 344 V C -0.033 175.869 176.094 -0.320 0.000 1.034 344 V CA -0.887 61.188 62.300 -0.374 0.000 0.893 344 V CB 1.318 32.760 31.823 -0.635 0.000 0.982 344 V HN 0.663 nan 8.190 nan 0.000 0.452 345 K N 2.810 123.053 120.400 -0.262 0.000 2.123 345 K HA 0.484 4.814 4.320 0.017 0.000 0.248 345 K C 0.678 177.224 176.600 -0.090 0.000 0.969 345 K CA -0.848 55.366 56.287 -0.121 0.000 0.882 345 K CB 1.622 34.069 32.500 -0.088 0.000 1.080 345 K HN 0.392 nan 8.250 nan 0.000 0.441 346 K N 1.080 121.467 120.400 -0.021 0.000 2.211 346 K HA -0.170 4.160 4.320 0.017 0.000 0.204 346 K C 1.294 177.881 176.600 -0.022 0.000 1.047 346 K CA 1.635 57.911 56.287 -0.018 0.000 0.935 346 K CB -0.176 32.328 32.500 0.007 0.000 0.728 346 K HN 0.571 nan 8.250 nan 0.000 0.452 347 N N 0.093 118.780 118.700 -0.023 0.000 2.571 347 N HA -0.065 4.685 4.740 0.017 0.000 0.189 347 N C 1.031 176.520 175.510 -0.036 0.000 1.154 347 N CA 1.229 54.265 53.050 -0.023 0.000 0.907 347 N CB 0.143 38.619 38.487 -0.019 0.000 0.977 347 N HN 0.266 nan 8.380 nan 0.000 0.449 348 G N -1.167 107.596 108.800 -0.062 0.000 2.199 348 G HA2 -0.303 3.667 3.960 0.017 0.000 0.254 348 G HA3 -0.303 3.667 3.960 0.017 0.000 0.254 348 G C -0.165 174.686 174.900 -0.082 0.000 0.982 348 G CA 0.306 45.363 45.100 -0.071 0.000 0.632 348 G HN 0.527 nan 8.290 nan 0.000 0.529 349 Q N -0.563 119.191 119.800 -0.078 0.000 2.256 349 Q HA 0.604 4.954 4.340 0.017 0.000 0.232 349 Q C 0.164 176.095 176.000 -0.116 0.000 0.965 349 Q CA -0.152 55.608 55.803 -0.073 0.000 0.908 349 Q CB 1.470 30.179 28.738 -0.050 0.000 1.209 349 Q HN 0.374 nan 8.270 nan 0.000 0.489 350 C N 0.483 119.726 119.300 -0.095 0.000 2.407 350 C HA 0.761 5.231 4.460 0.017 0.000 0.366 350 C C 0.062 174.992 174.990 -0.100 0.000 1.213 350 C CA -0.793 58.150 59.018 -0.125 0.000 2.011 350 C CB 0.680 28.367 27.740 -0.088 0.000 2.306 350 C HN 0.977 nan 8.230 nan 0.000 0.527 351 C N 0.287 119.505 119.300 -0.136 0.000 2.797 351 C HA 0.781 5.252 4.460 0.017 0.000 0.306 351 C C -0.808 174.166 174.990 -0.027 0.000 1.207 351 C CA -0.836 58.146 59.018 -0.060 0.000 1.507 351 C CB -0.445 27.254 27.740 -0.068 0.000 2.028 351 C HN 0.803 nan 8.230 nan 0.000 0.475 352 I N 2.739 123.333 120.570 0.040 0.000 2.365 352 I HA 0.609 4.789 4.170 0.017 0.000 0.291 352 I C 0.758 176.954 176.117 0.132 0.000 1.004 352 I CA 0.164 61.503 61.300 0.065 0.000 1.311 352 I CB 1.403 39.447 38.000 0.074 0.000 1.401 352 I HN 1.042 nan 8.210 nan 0.000 0.491 353 A N 4.094 127.004 122.820 0.150 0.000 2.347 353 A HA 0.634 4.965 4.320 0.017 0.000 0.301 353 A C -0.521 177.221 177.584 0.263 0.000 1.163 353 A CA -0.407 51.744 52.037 0.191 0.000 0.860 353 A CB 1.042 20.117 19.000 0.125 0.000 1.367 353 A HN 0.770 nan 8.150 nan 0.000 0.461 354 D N -1.156 119.358 120.400 0.190 0.000 4.044 354 D HA -0.117 4.533 4.640 0.017 0.000 0.242 354 D C -0.510 175.740 176.300 -0.082 0.000 1.076 354 D CA 0.626 54.702 54.000 0.126 0.000 1.171 354 D CB -1.259 39.618 40.800 0.129 0.000 0.866 354 D HN 0.442 nan 8.370 nan 0.000 0.413 355 L N 1.918 123.077 121.223 -0.107 0.000 2.728 355 L HA 0.341 4.692 4.340 0.017 0.000 0.235 355 L C 2.351 179.121 176.870 -0.167 0.000 1.197 355 L CA 0.274 54.947 54.840 -0.279 0.000 0.992 355 L CB 0.308 42.175 42.059 -0.320 0.000 1.263 355 L HN 0.447 nan 8.230 nan 0.000 0.484 356 G N -0.136 108.642 108.800 -0.037 0.000 2.534 356 G HA2 -0.081 3.889 3.960 0.017 0.000 0.217 356 G HA3 -0.081 3.889 3.960 0.017 0.000 0.217 356 G C 1.257 176.169 174.900 0.020 0.000 1.128 356 G CA 0.215 45.347 45.100 0.054 0.000 0.784 356 G HN 0.336 nan 8.290 nan 0.000 0.542 357 L N 0.700 121.902 121.223 -0.036 0.000 2.769 357 L HA 0.407 4.758 4.340 0.017 0.000 0.240 357 L C 1.454 178.281 176.870 -0.072 0.000 1.163 357 L CA -0.604 54.224 54.840 -0.021 0.000 0.962 357 L CB 0.245 42.322 42.059 0.030 0.000 1.258 357 L HN 0.190 nan 8.230 nan 0.000 0.513 358 A N 0.380 123.126 122.820 -0.123 0.000 2.466 358 A HA 0.415 4.745 4.320 0.017 0.000 0.238 358 A C -0.163 177.364 177.584 -0.095 0.000 1.074 358 A CA 0.161 52.127 52.037 -0.118 0.000 0.774 358 A CB 0.555 19.462 19.000 -0.155 0.000 1.015 358 A HN 0.017 nan 8.150 nan 0.000 0.498 359 V N 2.989 122.861 119.914 -0.070 0.000 2.769 359 V HA 0.599 4.729 4.120 0.017 0.000 0.312 359 V C 0.005 176.148 176.094 0.081 0.000 1.061 359 V CA -0.392 61.858 62.300 -0.082 0.000 0.931 359 V CB 1.815 33.446 31.823 -0.321 0.000 1.010 359 V HN 0.968 nan 8.190 nan 0.000 0.433 360 M N 3.995 123.605 119.600 0.016 0.000 2.619 360 M HA 0.603 5.093 4.480 0.017 0.000 0.297 360 M C -1.232 174.938 176.300 -0.216 0.000 1.229 360 M CA -0.664 54.586 55.300 -0.085 0.000 0.860 360 M CB 2.493 35.018 32.600 -0.125 0.000 1.741 360 M HN 0.741 nan 8.290 nan 0.000 0.462 361 H N 0.341 119.046 119.070 -0.607 0.000 2.894 361 H HA 0.561 5.127 4.556 0.017 0.000 0.367 361 H C -2.012 173.060 175.328 -0.426 0.000 1.144 361 H CA -0.317 55.367 56.048 -0.606 0.000 1.180 361 H CB 2.085 31.181 29.762 -1.109 0.000 1.758 361 H HN 0.702 nan 8.280 nan 0.000 0.541 362 S N 3.858 119.072 115.700 -0.811 0.000 2.519 362 S HA 0.144 4.624 4.470 0.017 0.000 0.309 362 S C 0.952 175.270 174.600 -0.470 0.000 1.100 362 S CA -0.714 57.208 58.200 -0.464 0.000 1.059 362 S CB 2.078 65.104 63.200 -0.290 0.000 1.008 362 S HN 0.676 nan 8.310 nan 0.000 0.478 363 Q N 1.483 121.235 119.800 -0.080 0.000 2.167 363 Q HA -0.091 4.259 4.340 0.017 0.000 0.202 363 Q C 1.767 177.790 176.000 0.038 0.000 0.970 363 Q CA 1.207 57.062 55.803 0.088 0.000 0.855 363 Q CB -0.137 28.766 28.738 0.275 0.000 0.911 363 Q HN 0.676 nan 8.270 nan 0.000 0.438 364 S N 0.762 116.491 115.700 0.048 0.000 2.369 364 S HA -0.193 4.288 4.470 0.017 0.000 0.225 364 S C 2.146 176.729 174.600 -0.028 0.000 1.043 364 S CA 2.091 60.298 58.200 0.012 0.000 1.074 364 S CB -0.616 62.593 63.200 0.016 0.000 0.962 364 S HN 0.655 nan 8.310 nan 0.000 0.433 365 T N -1.781 112.730 114.554 -0.072 0.000 3.060 365 T HA 0.241 4.601 4.350 0.017 0.000 0.249 365 T C 0.617 175.268 174.700 -0.083 0.000 1.079 365 T CA 0.473 62.530 62.100 -0.072 0.000 1.013 365 T CB -0.439 68.376 68.868 -0.087 0.000 0.975 365 T HN 0.264 nan 8.240 nan 0.000 0.518 366 N N 2.469 121.096 118.700 -0.123 0.000 2.696 366 N HA -0.188 4.562 4.740 0.017 0.000 0.249 366 N C -0.113 175.332 175.510 -0.108 0.000 1.090 366 N CA 0.974 53.968 53.050 -0.093 0.000 0.716 366 N CB -1.085 37.438 38.487 0.061 0.000 1.020 366 N HN 0.947 nan 8.380 nan 0.000 0.548 367 Q N -0.537 119.116 119.800 -0.245 0.000 2.241 367 Q HA 0.471 4.821 4.340 0.017 0.000 0.254 367 Q C -0.635 175.286 176.000 -0.131 0.000 0.917 367 Q CA -0.936 54.794 55.803 -0.122 0.000 0.919 367 Q CB 1.694 30.372 28.738 -0.101 0.000 1.237 367 Q HN 0.303 nan 8.270 nan 0.000 0.434 368 L N 2.662 123.913 121.223 0.045 0.000 2.295 368 L HA 0.382 4.732 4.340 0.017 0.000 0.285 368 L C -1.146 175.741 176.870 0.028 0.000 1.035 368 L CA -0.000 54.904 54.840 0.107 0.000 0.806 368 L CB 1.514 43.714 42.059 0.235 0.000 1.214 368 L HN 0.771 nan 8.230 nan 0.000 0.426 369 D N 3.652 124.044 120.400 -0.013 0.000 2.460 369 D HA 0.169 4.820 4.640 0.017 0.000 0.232 369 D C 0.695 176.969 176.300 -0.042 0.000 1.079 369 D CA -0.266 53.715 54.000 -0.031 0.000 0.864 369 D CB 1.323 42.087 40.800 -0.058 0.000 1.048 369 D HN 0.399 nan 8.370 nan 0.000 0.523 370 V N 1.931 121.822 119.914 -0.039 0.000 3.406 370 V HA 0.429 4.559 4.120 0.017 0.000 0.263 370 V C 1.271 177.333 176.094 -0.053 0.000 1.172 370 V CA 0.747 62.997 62.300 -0.083 0.000 1.140 370 V CB -0.937 30.849 31.823 -0.062 0.000 0.784 370 V HN 0.695 nan 8.190 nan 0.000 0.467 371 G N 1.471 110.257 108.800 -0.024 0.000 2.598 371 G HA2 -0.287 3.684 3.960 0.017 0.000 0.244 371 G HA3 -0.287 3.684 3.960 0.017 0.000 0.244 371 G C -0.150 174.745 174.900 -0.007 0.000 1.302 371 G CA 0.339 45.437 45.100 -0.004 0.000 0.903 371 G HN 1.171 nan 8.290 nan 0.000 0.575 372 N N 0.187 118.882 118.700 -0.007 0.000 2.639 372 N HA 0.182 4.932 4.740 0.017 0.000 0.265 372 N C -0.930 174.576 175.510 -0.007 0.000 1.689 372 N CA -0.221 52.820 53.050 -0.015 0.000 0.813 372 N CB 0.054 38.517 38.487 -0.040 0.000 1.353 372 N HN 0.656 nan 8.380 nan 0.000 0.510 373 N N 1.171 119.878 118.700 0.012 0.000 2.417 373 N HA 0.454 5.205 4.740 0.017 0.000 0.274 373 N C -1.617 173.913 175.510 0.034 0.000 0.987 373 N CA -1.683 51.385 53.050 0.031 0.000 0.912 373 N CB 1.937 40.453 38.487 0.049 0.000 1.177 373 N HN 0.178 nan 8.380 nan 0.000 0.490 374 P HA -0.029 nan 4.420 nan 0.000 0.225 374 P C 0.282 177.608 177.300 0.042 0.000 1.156 374 P CA 0.220 63.337 63.100 0.030 0.000 0.787 374 P CB 0.560 32.274 31.700 0.023 0.000 0.802 375 R N 1.518 122.056 120.500 0.063 0.000 2.619 375 R HA 0.159 4.509 4.340 0.017 0.000 0.268 375 R C -0.113 176.234 176.300 0.078 0.000 0.990 375 R CA 0.137 56.285 56.100 0.079 0.000 1.092 375 R CB 0.266 30.629 30.300 0.106 0.000 0.935 375 R HN -0.013 nan 8.270 nan 0.000 0.415 376 V N 1.542 121.508 119.914 0.086 0.000 3.019 376 V HA 0.732 4.862 4.120 0.017 0.000 0.317 376 V C 0.667 176.839 176.094 0.131 0.000 1.094 376 V CA -0.507 61.856 62.300 0.106 0.000 1.000 376 V CB 1.420 33.303 31.823 0.100 0.000 1.060 376 V HN 0.914 nan 8.190 nan 0.000 0.443 377 G N 0.892 109.784 108.800 0.153 0.000 2.750 377 G HA2 0.342 4.313 3.960 0.017 0.000 0.250 377 G HA3 0.342 4.313 3.960 0.017 0.000 0.250 377 G C 0.169 175.175 174.900 0.176 0.000 1.230 377 G CA 0.068 45.269 45.100 0.168 0.000 0.883 377 G HN 1.045 nan 8.290 nan 0.000 0.573 378 T N 0.793 115.455 114.554 0.180 0.000 2.829 378 T HA 0.072 4.432 4.350 0.017 0.000 0.293 378 T C 1.588 176.445 174.700 0.262 0.000 0.970 378 T CA 0.146 62.372 62.100 0.210 0.000 1.168 378 T CB 1.027 70.016 68.868 0.200 0.000 0.911 378 T HN 0.535 nan 8.240 nan 0.000 0.535 379 K N 2.604 123.136 120.400 0.220 0.000 2.063 379 K HA -0.136 4.194 4.320 0.017 0.000 0.208 379 K C 2.447 179.148 176.600 0.169 0.000 1.048 379 K CA 1.062 57.460 56.287 0.185 0.000 0.928 379 K CB -0.024 32.572 32.500 0.160 0.000 0.713 379 K HN 0.403 nan 8.250 nan 0.000 0.442 380 R N 0.136 120.763 120.500 0.211 0.000 2.139 380 R HA -0.179 4.171 4.340 0.017 0.000 0.243 380 R C 1.109 177.527 176.300 0.197 0.000 1.145 380 R CA 1.640 57.843 56.100 0.171 0.000 0.976 380 R CB -0.072 30.325 30.300 0.161 0.000 0.866 380 R HN 0.318 nan 8.270 nan 0.000 0.449 381 Y N -0.623 119.831 120.300 0.256 0.000 2.468 381 Y HA 0.222 4.782 4.550 0.017 0.000 0.268 381 Y C 0.408 176.526 175.900 0.363 0.000 1.177 381 Y CA -0.567 57.742 58.100 0.349 0.000 1.265 381 Y CB 0.358 38.984 38.460 0.277 0.000 1.103 381 Y HN -0.048 nan 8.280 nan 0.000 0.522 382 M N 1.028 120.814 119.600 0.310 0.000 2.239 382 M HA 0.239 4.729 4.480 0.017 0.000 0.348 382 M C 0.590 176.752 176.300 -0.230 0.000 1.239 382 M CA -0.246 55.108 55.300 0.090 0.000 1.114 382 M CB 0.581 33.189 32.600 0.012 0.000 1.641 382 M HN 0.224 nan 8.290 nan 0.000 0.453 383 A N 5.564 128.073 122.820 -0.518 0.000 2.425 383 A HA 0.282 4.612 4.320 0.017 0.000 0.242 383 A C -1.728 175.379 177.584 -0.794 0.000 1.077 383 A CA -1.269 50.039 52.037 -1.214 0.000 0.781 383 A CB -0.405 18.186 19.000 -0.680 0.000 1.020 383 A HN 0.628 nan 8.150 nan 0.000 0.494 384 P HA -0.208 nan 4.420 nan 0.000 0.216 384 P C 1.197 178.301 177.300 -0.328 0.000 1.150 384 P CA 1.700 64.497 63.100 -0.505 0.000 0.837 384 P CB 0.036 31.491 31.700 -0.409 0.000 0.786 385 E N -0.228 119.800 120.200 -0.286 0.000 2.347 385 E HA -0.066 4.294 4.350 0.017 0.000 0.196 385 E C 1.657 178.175 176.600 -0.137 0.000 1.008 385 E CA 1.012 57.306 56.400 -0.177 0.000 0.852 385 E CB -1.070 28.541 29.700 -0.148 0.000 0.783 385 E HN 0.121 nan 8.360 nan 0.000 0.505 386 V N 1.602 121.423 119.914 -0.156 0.000 2.379 386 V HA -0.148 3.983 4.120 0.017 0.000 0.243 386 V C 2.615 178.689 176.094 -0.032 0.000 1.035 386 V CA 1.004 63.274 62.300 -0.049 0.000 1.035 386 V CB -0.495 31.317 31.823 -0.019 0.000 0.673 386 V HN 0.150 nan 8.190 nan 0.000 0.457 387 L N 1.281 122.356 121.223 -0.248 0.000 2.083 387 L HA -0.161 4.189 4.340 0.017 0.000 0.209 387 L C 2.054 178.727 176.870 -0.328 0.000 1.083 387 L CA 1.926 56.429 54.840 -0.561 0.000 0.752 387 L CB -0.629 41.072 42.059 -0.597 0.000 0.899 387 L HN 0.574 nan 8.230 nan 0.000 0.433 388 D N -1.049 119.244 120.400 -0.178 0.000 2.340 388 D HA -0.079 4.572 4.640 0.017 0.000 0.217 388 D C 0.476 176.771 176.300 -0.008 0.000 1.081 388 D CA -0.081 53.868 54.000 -0.085 0.000 0.842 388 D CB -0.157 40.581 40.800 -0.104 0.000 0.934 388 D HN 0.327 nan 8.370 nan 0.000 0.511 389 E N -1.062 119.157 120.200 0.032 0.000 2.883 389 E HA -0.261 4.099 4.350 0.017 0.000 0.271 389 E C 0.395 177.000 176.600 0.008 0.000 1.049 389 E CA 1.141 57.575 56.400 0.056 0.000 0.817 389 E CB -2.191 27.566 29.700 0.094 0.000 1.407 389 E HN 0.641 nan 8.360 nan 0.000 0.434 390 T N -1.883 112.657 114.554 -0.024 0.000 3.107 390 T HA 0.202 4.563 4.350 0.017 0.000 0.249 390 T C 0.934 175.601 174.700 -0.055 0.000 1.096 390 T CA -0.276 61.802 62.100 -0.036 0.000 1.012 390 T CB 0.160 69.001 68.868 -0.044 0.000 0.977 390 T HN 0.336 nan 8.240 nan 0.000 0.527 391 I N 2.547 123.076 120.570 -0.069 0.000 2.821 391 I HA -0.035 4.146 4.170 0.017 0.000 0.294 391 I C 0.050 176.100 176.117 -0.113 0.000 1.210 391 I CA 0.040 61.271 61.300 -0.115 0.000 1.430 391 I CB 0.490 38.406 38.000 -0.140 0.000 1.356 391 I HN 0.314 nan 8.210 nan 0.000 0.563 392 Q N 6.636 126.355 119.800 -0.136 0.000 2.409 392 Q HA 0.035 4.385 4.340 0.017 0.000 0.240 392 Q C 1.335 177.249 176.000 -0.143 0.000 1.226 392 Q CA -0.217 55.523 55.803 -0.106 0.000 0.895 392 Q CB 0.587 29.272 28.738 -0.088 0.000 1.491 392 Q HN 0.818 nan 8.270 nan 0.000 0.509 393 V N -0.684 119.194 119.914 -0.061 0.000 2.867 393 V HA -0.193 3.937 4.120 0.017 0.000 0.260 393 V C 0.818 177.012 176.094 0.168 0.000 1.099 393 V CA 1.531 63.859 62.300 0.046 0.000 1.122 393 V CB -0.043 31.857 31.823 0.129 0.000 0.708 393 V HN 0.498 nan 8.190 nan 0.000 0.490 394 D N -0.410 120.046 120.400 0.092 0.000 2.348 394 D HA 0.134 4.785 4.640 0.017 0.000 0.211 394 D C 0.491 176.872 176.300 0.134 0.000 0.998 394 D CA 0.511 54.585 54.000 0.124 0.000 0.873 394 D CB 0.043 40.888 40.800 0.076 0.000 0.925 394 D HN 0.539 nan 8.370 nan 0.000 0.524 395 C N 1.393 120.736 119.300 0.071 0.000 2.264 395 C HA 0.225 4.695 4.460 0.017 0.000 0.324 395 C C 1.591 176.634 174.990 0.088 0.000 1.267 395 C CA -1.144 57.905 59.018 0.053 0.000 1.618 395 C CB -0.455 27.271 27.740 -0.024 0.000 2.278 395 C HN 0.184 nan 8.230 nan 0.000 0.499 396 F N 2.424 122.380 119.950 0.010 0.000 2.161 396 F HA -0.169 4.369 4.527 0.018 0.000 0.300 396 F C 1.941 177.746 175.800 0.009 0.000 1.089 396 F CA 1.948 59.990 58.000 0.070 0.000 1.282 396 F CB -0.071 38.827 39.000 -0.170 0.000 1.010 396 F HN 0.640 nan 8.300 nan 0.000 0.485 397 D N -0.240 120.068 120.400 -0.153 0.000 2.190 397 D HA -0.170 4.480 4.640 0.017 0.000 0.200 397 D C 2.416 178.548 176.300 -0.280 0.000 0.992 397 D CA 1.527 55.387 54.000 -0.234 0.000 0.854 397 D CB -0.285 40.452 40.800 -0.105 0.000 0.936 397 D HN 0.303 nan 8.370 nan 0.000 0.462 398 S N 0.014 115.535 115.700 -0.298 0.000 2.383 398 S HA -0.189 4.291 4.470 0.017 0.000 0.229 398 S C 1.825 176.174 174.600 -0.418 0.000 1.030 398 S CA 0.946 58.917 58.200 -0.382 0.000 1.002 398 S CB -0.355 62.518 63.200 -0.546 0.000 0.829 398 S HN 0.387 nan 8.310 nan 0.000 0.467 399 Y N 1.471 121.601 120.300 -0.283 0.000 2.286 399 Y HA 0.116 4.676 4.550 0.016 0.000 0.293 399 Y C 2.303 178.024 175.900 -0.299 0.000 1.124 399 Y CA 0.427 58.371 58.100 -0.260 0.000 1.178 399 Y CB -0.296 37.998 38.460 -0.276 0.000 1.010 399 Y HN 0.107 nan 8.280 nan 0.000 0.536 400 K N 0.234 120.376 120.400 -0.429 0.000 2.097 400 K HA -0.178 4.152 4.320 0.017 0.000 0.206 400 K C 2.089 178.646 176.600 -0.072 0.000 1.049 400 K CA 1.452 57.453 56.287 -0.476 0.000 0.933 400 K CB -0.198 31.857 32.500 -0.740 0.000 0.717 400 K HN 0.281 nan 8.250 nan 0.000 0.442 401 R N 0.551 121.008 120.500 -0.072 0.000 2.115 401 R HA -0.096 4.254 4.340 0.017 0.000 0.230 401 R C 2.462 178.849 176.300 0.144 0.000 1.111 401 R CA 1.265 57.394 56.100 0.049 0.000 0.976 401 R CB -0.402 29.901 30.300 0.004 0.000 0.870 401 R HN 0.191 nan 8.270 nan 0.000 0.445 402 V N -0.694 119.278 119.914 0.097 0.000 2.427 402 V HA -0.168 3.962 4.120 0.017 0.000 0.248 402 V C 1.278 177.547 176.094 0.291 0.000 1.051 402 V CA 1.904 64.304 62.300 0.167 0.000 1.048 402 V CB -0.325 31.558 31.823 0.101 0.000 0.666 402 V HN 0.057 nan 8.190 nan 0.000 0.456 403 D N 0.725 121.287 120.400 0.269 0.000 2.144 403 D HA -0.094 4.556 4.640 0.017 0.000 0.199 403 D C 2.171 178.678 176.300 0.345 0.000 0.984 403 D CA 1.557 55.746 54.000 0.314 0.000 0.834 403 D CB -0.155 40.868 40.800 0.371 0.000 0.955 403 D HN 0.438 nan 8.370 nan 0.000 0.465 404 I N 0.302 121.074 120.570 0.335 0.000 2.202 404 I HA -0.205 3.975 4.170 0.017 0.000 0.242 404 I C 2.401 178.775 176.117 0.429 0.000 1.091 404 I CA 0.642 62.135 61.300 0.322 0.000 1.368 404 I CB -1.203 36.938 38.000 0.235 0.000 1.058 404 I HN 0.283 nan 8.210 nan 0.000 0.410 405 W N 2.621 124.091 121.300 0.283 0.000 2.302 405 W HA -0.337 4.332 4.660 0.014 0.000 0.320 405 W C 2.535 179.303 176.519 0.415 0.000 1.241 405 W CA 2.866 60.430 57.345 0.365 0.000 1.264 405 W CB -0.408 29.220 29.460 0.279 0.000 1.154 405 W HN 0.173 nan 8.180 nan 0.000 0.483 406 A N 0.043 123.252 122.820 0.647 0.000 1.908 406 A HA -0.248 4.083 4.320 0.017 0.000 0.218 406 A C 1.941 179.763 177.584 0.398 0.000 1.181 406 A CA 1.728 54.100 52.037 0.557 0.000 0.627 406 A CB -1.608 17.674 19.000 0.469 0.000 0.818 406 A HN 0.441 nan 8.150 nan 0.000 0.445 407 F N 1.175 121.252 119.950 0.212 0.000 2.171 407 F HA -0.002 4.536 4.527 0.018 0.000 0.300 407 F C 2.269 178.133 175.800 0.107 0.000 1.090 407 F CA 1.378 59.452 58.000 0.122 0.000 1.293 407 F CB -0.644 38.390 39.000 0.058 0.000 1.013 407 F HN 0.206 nan 8.300 nan 0.000 0.486 408 G N 1.039 109.925 108.800 0.143 0.000 2.476 408 G HA2 -0.262 3.709 3.960 0.017 0.000 0.218 408 G HA3 -0.262 3.709 3.960 0.017 0.000 0.218 408 G C 1.756 176.752 174.900 0.159 0.000 1.164 408 G CA 1.275 46.327 45.100 -0.082 0.000 0.768 408 G HN 0.447 nan 8.290 nan 0.000 0.560 409 L N 0.137 121.547 121.223 0.311 0.000 2.083 409 L HA -0.080 4.271 4.340 0.017 0.000 0.209 409 L C 2.973 180.008 176.870 0.275 0.000 1.083 409 L CA 0.454 55.429 54.840 0.226 0.000 0.752 409 L CB -0.492 41.562 42.059 -0.008 0.000 0.899 409 L HN 0.104 nan 8.230 nan 0.000 0.433 410 V N -0.295 119.725 119.914 0.177 0.000 2.427 410 V HA -0.254 3.877 4.120 0.017 0.000 0.248 410 V C 2.369 178.430 176.094 -0.056 0.000 1.051 410 V CA 1.225 63.586 62.300 0.103 0.000 1.048 410 V CB -0.332 31.476 31.823 -0.025 0.000 0.666 410 V HN 0.281 nan 8.190 nan 0.000 0.456 411 L N -0.415 120.643 121.223 -0.275 0.000 2.012 411 L HA -0.184 4.166 4.340 0.017 0.000 0.210 411 L C 2.087 178.936 176.870 -0.035 0.000 1.073 411 L CA 2.204 56.880 54.840 -0.273 0.000 0.748 411 L CB -0.901 40.922 42.059 -0.393 0.000 0.891 411 L HN 0.550 nan 8.230 nan 0.000 0.431 412 W N 0.867 122.152 121.300 -0.025 0.000 2.335 412 W HA -0.243 4.426 4.660 0.015 0.000 0.311 412 W C 2.381 178.967 176.519 0.113 0.000 1.213 412 W CA 2.303 59.746 57.345 0.164 0.000 1.274 412 W CB -0.141 29.481 29.460 0.270 0.000 1.148 412 W HN 0.261 nan 8.180 nan 0.000 0.498 413 E N -0.465 119.843 120.200 0.179 0.000 2.085 413 E HA -0.245 4.115 4.350 0.017 0.000 0.194 413 E C 2.058 178.607 176.600 -0.085 0.000 0.994 413 E CA 1.992 58.384 56.400 -0.014 0.000 0.801 413 E CB -0.494 29.375 29.700 0.282 0.000 0.743 413 E HN 0.205 nan 8.360 nan 0.000 0.453 414 V N 1.130 121.013 119.914 -0.052 0.000 2.379 414 V HA -0.203 3.927 4.120 0.017 0.000 0.245 414 V C 2.298 178.277 176.094 -0.193 0.000 1.044 414 V CA 1.669 63.918 62.300 -0.084 0.000 1.036 414 V CB -0.650 31.123 31.823 -0.085 0.000 0.664 414 V HN 0.299 nan 8.190 nan 0.000 0.453 415 A N 0.120 122.756 122.820 -0.306 0.000 1.933 415 A HA -0.225 4.105 4.320 0.017 0.000 0.218 415 A C 2.346 179.655 177.584 -0.457 0.000 1.175 415 A CA 1.687 53.395 52.037 -0.550 0.000 0.628 415 A CB -0.537 17.852 19.000 -1.019 0.000 0.814 415 A HN 0.494 nan 8.150 nan 0.000 0.444 416 R N -0.916 119.445 120.500 -0.231 0.000 2.170 416 R HA -0.111 4.240 4.340 0.017 0.000 0.242 416 R C 1.418 177.642 176.300 -0.126 0.000 1.145 416 R CA 1.278 57.316 56.100 -0.102 0.000 0.984 416 R CB -0.167 29.906 30.300 -0.379 0.000 0.869 416 R HN 0.289 nan 8.270 nan 0.000 0.455 417 R N -0.187 120.222 120.500 -0.152 0.000 2.334 417 R HA 0.173 4.523 4.340 0.017 0.000 0.216 417 R C 0.630 176.854 176.300 -0.127 0.000 0.905 417 R CA 0.010 56.040 56.100 -0.116 0.000 1.064 417 R CB 0.032 30.282 30.300 -0.084 0.000 1.046 417 R HN 0.231 nan 8.270 nan 0.000 0.508 418 M N 1.608 121.104 119.600 -0.174 0.000 2.146 418 M HA 0.134 4.624 4.480 0.017 0.000 0.357 418 M C -0.504 175.713 176.300 -0.139 0.000 1.261 418 M CA -0.318 54.880 55.300 -0.170 0.000 1.106 418 M CB 1.114 33.570 32.600 -0.239 0.000 1.612 418 M HN -0.273 nan 8.290 nan 0.000 0.470 419 V N 5.216 125.069 119.914 -0.103 0.000 2.529 419 V HA 0.139 4.269 4.120 0.017 0.000 0.292 419 V C 0.248 176.297 176.094 -0.076 0.000 1.028 419 V CA 0.054 62.308 62.300 -0.076 0.000 1.074 419 V CB 0.431 32.218 31.823 -0.061 0.000 0.958 419 V HN 0.935 nan 8.190 nan 0.000 0.481 420 S N 4.073 119.739 115.700 -0.057 0.000 2.557 420 S HA 0.501 4.981 4.470 0.017 0.000 0.291 420 S C 0.075 174.664 174.600 -0.018 0.000 1.116 420 S CA -0.799 57.376 58.200 -0.042 0.000 0.992 420 S CB 1.472 64.644 63.200 -0.046 0.000 1.028 420 S HN 0.720 nan 8.310 nan 0.000 0.484 421 N N 1.269 119.959 118.700 -0.015 0.000 2.721 421 N HA -0.188 4.562 4.740 0.017 0.000 0.249 421 N C 1.029 176.532 175.510 -0.011 0.000 1.072 421 N CA 1.503 54.548 53.050 -0.008 0.000 0.710 421 N CB -1.470 37.019 38.487 0.003 0.000 0.993 421 N HN 1.894 nan 8.380 nan 0.000 0.547 422 G N -0.749 108.040 108.800 -0.019 0.000 2.175 422 G HA2 -0.320 3.650 3.960 0.017 0.000 0.265 422 G HA3 -0.320 3.650 3.960 0.017 0.000 0.265 422 G C 0.286 175.172 174.900 -0.022 0.000 0.979 422 G CA 0.940 46.027 45.100 -0.022 0.000 0.663 422 G HN 0.805 nan 8.290 nan 0.000 0.533 423 I N -2.395 118.163 120.570 -0.019 0.000 2.846 423 I HA 0.924 5.104 4.170 0.017 0.000 0.307 423 I C 0.218 176.323 176.117 -0.020 0.000 1.053 423 I CA -1.426 59.864 61.300 -0.017 0.000 1.050 423 I CB 2.383 40.379 38.000 -0.007 0.000 1.239 423 I HN 0.412 nan 8.210 nan 0.000 0.439 424 V N 0.180 120.080 119.914 -0.024 0.000 3.188 424 V HA 0.631 4.761 4.120 0.017 0.000 0.305 424 V C -0.837 175.237 176.094 -0.033 0.000 1.232 424 V CA -0.755 61.526 62.300 -0.031 0.000 1.043 424 V CB 1.634 33.422 31.823 -0.057 0.000 1.068 424 V HN 0.857 nan 8.190 nan 0.000 0.439 425 E N 0.796 120.970 120.200 -0.043 0.000 2.280 425 E HA 0.458 4.818 4.350 0.017 0.000 0.264 425 E C -0.832 175.696 176.600 -0.120 0.000 1.064 425 E CA -0.532 55.814 56.400 -0.091 0.000 0.900 425 E CB 0.562 30.181 29.700 -0.134 0.000 1.123 425 E HN 0.770 nan 8.360 nan 0.000 0.418 426 D N 0.647 120.965 120.400 -0.136 0.000 2.382 426 D HA -0.045 4.606 4.640 0.017 0.000 0.240 426 D C -0.419 175.759 176.300 -0.204 0.000 1.146 426 D CA 0.008 53.929 54.000 -0.131 0.000 0.897 426 D CB 0.277 41.005 40.800 -0.121 0.000 1.197 426 D HN 0.359 nan 8.370 nan 0.000 0.432 427 Y N 2.008 122.190 120.300 -0.198 0.000 2.721 427 Y HA -0.004 4.555 4.550 0.015 0.000 0.329 427 Y C -0.202 175.559 175.900 -0.231 0.000 1.211 427 Y CA 0.577 58.548 58.100 -0.214 0.000 1.512 427 Y CB 0.273 38.611 38.460 -0.204 0.000 1.249 427 Y HN -0.027 nan 8.280 nan 0.000 0.549 428 K N 8.285 127.876 120.400 -1.348 0.000 2.469 428 K HA 0.418 4.748 4.320 0.017 0.000 0.254 428 K C -2.944 173.182 176.600 -0.789 0.000 0.939 428 K CA -2.033 53.676 56.287 -0.963 0.000 0.812 428 K CB 2.034 33.928 32.500 -1.010 0.000 1.301 428 K HN 0.404 nan 8.250 nan 0.000 0.433 429 P HA 0.241 nan 4.420 nan 0.000 0.276 429 P C -2.586 174.843 177.300 0.214 0.000 1.244 429 P CA -1.602 61.620 63.100 0.203 0.000 0.801 429 P CB -0.303 31.599 31.700 0.337 0.000 1.006 430 P HA -0.022 nan 4.420 nan 0.000 0.265 430 P C -0.074 177.031 177.300 -0.325 0.000 1.193 430 P CA 0.522 63.300 63.100 -0.536 0.000 0.765 430 P CB -0.279 30.974 31.700 -0.744 0.000 0.823 431 F N -0.282 119.461 119.950 -0.344 0.000 2.953 431 F HA -0.266 4.270 4.527 0.015 0.000 0.292 431 F C 1.524 177.228 175.800 -0.160 0.000 0.747 431 F CA 0.989 58.820 58.000 -0.282 0.000 1.222 431 F CB -3.275 35.572 39.000 -0.256 0.000 1.457 431 F HN 0.444 nan 8.300 nan 0.000 0.383 432 Y N 0.834 121.135 120.300 0.001 0.000 2.298 432 Y HA -0.185 4.373 4.550 0.014 0.000 0.287 432 Y C 1.857 177.779 175.900 0.036 0.000 1.164 432 Y CA 1.597 59.724 58.100 0.045 0.000 1.229 432 Y CB -0.663 37.829 38.460 0.053 0.000 0.977 432 Y HN 0.303 nan 8.280 nan 0.000 0.538 433 D N 0.672 120.567 120.400 -0.842 0.000 2.349 433 D HA -0.058 4.592 4.640 0.017 0.000 0.215 433 D C 1.363 177.502 176.300 -0.268 0.000 1.016 433 D CA 1.048 54.665 54.000 -0.638 0.000 0.870 433 D CB -0.401 39.916 40.800 -0.804 0.000 0.917 433 D HN 0.507 nan 8.370 nan 0.000 0.524 434 V N -2.576 117.236 119.914 -0.171 0.000 3.451 434 V HA 0.324 4.455 4.120 0.017 0.000 0.288 434 V C 0.472 176.520 176.094 -0.077 0.000 1.502 434 V CA 0.150 62.385 62.300 -0.109 0.000 1.026 434 V CB 0.111 31.870 31.823 -0.107 0.000 0.840 434 V HN 0.119 nan 8.190 nan 0.000 0.437 435 V N -2.423 117.467 119.914 -0.040 0.000 3.078 435 V HA 0.846 4.977 4.120 0.017 0.000 0.311 435 V C -2.724 173.383 176.094 0.022 0.000 1.138 435 V CA -1.785 60.502 62.300 -0.021 0.000 1.007 435 V CB 1.894 33.696 31.823 -0.036 0.000 1.045 435 V HN 0.141 nan 8.190 nan 0.000 0.432 436 P HA 0.332 nan 4.420 nan 0.000 0.289 436 P C -0.546 176.797 177.300 0.073 0.000 1.299 436 P CA -0.434 62.695 63.100 0.048 0.000 0.766 436 P CB 0.434 32.156 31.700 0.036 0.000 1.226 437 N N -0.232 118.518 118.700 0.083 0.000 2.416 437 N HA 0.008 4.758 4.740 0.017 0.000 0.246 437 N C 0.073 175.633 175.510 0.083 0.000 1.260 437 N CA 0.325 53.433 53.050 0.097 0.000 0.897 437 N CB -0.324 38.222 38.487 0.098 0.000 1.110 437 N HN 0.485 nan 8.380 nan 0.000 0.439 438 D N -0.141 120.315 120.400 0.093 0.000 2.802 438 D HA -0.118 4.532 4.640 0.017 0.000 0.229 438 D C -2.190 174.156 176.300 0.076 0.000 1.203 438 D CA -0.180 53.873 54.000 0.087 0.000 0.712 438 D CB -0.441 40.404 40.800 0.075 0.000 0.973 438 D HN 0.315 nan 8.370 nan 0.000 0.407 439 P HA 0.115 nan 4.420 nan 0.000 0.269 439 P C -0.030 177.307 177.300 0.063 0.000 1.209 439 P CA -0.319 62.812 63.100 0.052 0.000 0.776 439 P CB 0.884 32.604 31.700 0.033 0.000 0.876 440 S N 1.410 117.142 115.700 0.053 0.000 2.652 440 S HA 0.205 4.685 4.470 0.017 0.000 0.270 440 S C 1.070 175.737 174.600 0.112 0.000 1.243 440 S CA -0.549 57.705 58.200 0.089 0.000 0.999 440 S CB 0.262 63.507 63.200 0.074 0.000 0.973 440 S HN 0.341 nan 8.310 nan 0.000 0.544 441 F N 1.906 121.850 119.950 -0.009 0.000 2.087 441 F HA -0.169 4.367 4.527 0.014 0.000 0.299 441 F C 2.139 177.913 175.800 -0.044 0.000 1.100 441 F CA 2.443 60.429 58.000 -0.023 0.000 1.226 441 F CB -0.602 38.390 39.000 -0.014 0.000 0.983 441 F HN 0.716 nan 8.300 nan 0.000 0.479 442 E N 0.064 120.336 120.200 0.119 0.000 2.072 442 E HA -0.186 4.174 4.350 0.017 0.000 0.191 442 E C 1.943 178.506 176.600 -0.062 0.000 0.985 442 E CA 1.454 57.865 56.400 0.017 0.000 0.801 442 E CB -0.590 29.140 29.700 0.049 0.000 0.750 442 E HN 0.380 nan 8.360 nan 0.000 0.452 443 D N -0.132 120.240 120.400 -0.046 0.000 2.116 443 D HA -0.158 4.492 4.640 0.017 0.000 0.193 443 D C 1.739 177.945 176.300 -0.157 0.000 0.998 443 D CA 1.098 55.049 54.000 -0.081 0.000 0.836 443 D CB -0.084 40.685 40.800 -0.052 0.000 0.951 443 D HN 0.139 nan 8.370 nan 0.000 0.449 444 M N -0.104 119.383 119.600 -0.187 0.000 2.200 444 M HA -0.026 4.464 4.480 0.017 0.000 0.265 444 M C 2.176 178.269 176.300 -0.345 0.000 1.066 444 M CA 0.797 55.921 55.300 -0.293 0.000 1.127 444 M CB -0.760 31.681 32.600 -0.264 0.000 1.379 444 M HN -0.013 nan 8.290 nan 0.000 0.420 445 R N 0.683 120.979 120.500 -0.340 0.000 2.066 445 R HA -0.201 4.149 4.340 0.017 0.000 0.232 445 R C 2.236 178.395 176.300 -0.235 0.000 1.131 445 R CA 1.844 57.745 56.100 -0.331 0.000 0.955 445 R CB -0.104 29.997 30.300 -0.332 0.000 0.851 445 R HN 0.070 nan 8.270 nan 0.000 0.432 446 K N 0.252 120.542 120.400 -0.184 0.000 2.044 446 K HA -0.136 4.195 4.320 0.017 0.000 0.210 446 K C 1.754 178.250 176.600 -0.173 0.000 1.049 446 K CA 2.072 58.272 56.287 -0.146 0.000 0.927 446 K CB -0.598 31.834 32.500 -0.113 0.000 0.713 446 K HN 0.109 nan 8.250 nan 0.000 0.443 447 V N -0.274 119.501 119.914 -0.232 0.000 2.307 447 V HA -0.170 3.960 4.120 0.017 0.000 0.245 447 V C 2.273 178.191 176.094 -0.292 0.000 1.045 447 V CA 1.744 63.875 62.300 -0.283 0.000 1.024 447 V CB -0.111 31.468 31.823 -0.408 0.000 0.651 447 V HN 0.217 nan 8.190 nan 0.000 0.449 448 V N -1.803 117.912 119.914 -0.331 0.000 2.685 448 V HA -0.111 4.020 4.120 0.017 0.000 0.244 448 V C 2.222 178.210 176.094 -0.175 0.000 1.054 448 V CA 1.673 63.814 62.300 -0.264 0.000 1.076 448 V CB 0.114 31.739 31.823 -0.329 0.000 0.725 448 V HN 0.599 nan 8.190 nan 0.000 0.467 449 C N -1.104 118.081 119.300 -0.193 0.000 2.513 449 C HA 0.133 4.604 4.460 0.017 0.000 0.292 449 C C 2.587 177.515 174.990 -0.103 0.000 1.359 449 C CA 0.229 59.157 59.018 -0.150 0.000 1.778 449 C CB 0.028 27.665 27.740 -0.172 0.000 2.180 449 C HN 0.375 nan 8.230 nan 0.000 0.509 450 V N 1.278 121.128 119.914 -0.106 0.000 2.374 450 V HA -0.065 4.066 4.120 0.017 0.000 0.241 450 V C 1.849 177.904 176.094 -0.066 0.000 1.034 450 V CA 1.967 64.220 62.300 -0.078 0.000 1.037 450 V CB -0.688 31.089 31.823 -0.077 0.000 0.682 450 V HN 0.365 nan 8.190 nan 0.000 0.463 451 D N -0.508 119.844 120.400 -0.080 0.000 2.277 451 D HA -0.039 4.611 4.640 0.017 0.000 0.208 451 D C 0.956 177.226 176.300 -0.050 0.000 0.962 451 D CA 0.338 54.299 54.000 -0.066 0.000 0.865 451 D CB -0.194 40.556 40.800 -0.083 0.000 0.939 451 D HN 0.517 nan 8.370 nan 0.000 0.510 452 Q N 0.159 119.925 119.800 -0.055 0.000 2.463 452 Q HA -0.206 4.144 4.340 0.017 0.000 0.299 452 Q C -0.552 175.449 176.000 0.000 0.000 1.353 452 Q CA 0.348 56.142 55.803 -0.016 0.000 0.828 452 Q CB -1.598 27.147 28.738 0.012 0.000 1.157 452 Q HN 0.470 nan 8.270 nan 0.000 0.436 453 Q N 0.306 120.088 119.800 -0.030 0.000 2.260 453 Q HA 0.535 4.885 4.340 0.017 0.000 0.238 453 Q C 0.076 176.102 176.000 0.044 0.000 0.948 453 Q CA -0.449 55.349 55.803 -0.009 0.000 0.895 453 Q CB 1.146 29.867 28.738 -0.028 0.000 1.218 453 Q HN 0.092 nan 8.270 nan 0.000 0.470 454 R N 0.860 121.318 120.500 -0.071 0.000 2.795 454 R HA 0.494 4.844 4.340 0.017 0.000 0.275 454 R C -2.625 173.308 176.300 -0.612 0.000 0.981 454 R CA -2.418 53.442 56.100 -0.399 0.000 0.917 454 R CB 0.696 30.776 30.300 -0.366 0.000 1.202 454 R HN 0.466 nan 8.270 nan 0.000 0.469 455 P HA 0.037 nan 4.420 nan 0.000 0.264 455 P C -0.558 176.409 177.300 -0.554 0.000 1.183 455 P CA 0.070 62.437 63.100 -1.222 0.000 0.763 455 P CB 0.397 30.769 31.700 -2.214 0.000 0.807 456 N N 2.688 121.219 118.700 -0.282 0.000 2.513 456 N HA 0.093 4.843 4.740 0.017 0.000 0.268 456 N C -0.034 175.478 175.510 0.004 0.000 1.180 456 N CA -0.022 52.983 53.050 -0.076 0.000 0.948 456 N CB 0.230 38.685 38.487 -0.052 0.000 1.083 456 N HN 0.235 nan 8.380 nan 0.000 0.455 457 I N 3.374 123.900 120.570 -0.074 0.000 2.396 457 I HA 0.222 4.402 4.170 0.017 0.000 0.289 457 I C -1.763 174.010 176.117 -0.573 0.000 1.056 457 I CA -2.452 58.599 61.300 -0.416 0.000 1.365 457 I CB -0.208 37.654 38.000 -0.230 0.000 1.407 457 I HN 0.171 nan 8.210 nan 0.000 0.509 458 P HA 0.142 nan 4.420 nan 0.000 0.267 458 P C 0.672 177.675 177.300 -0.496 0.000 1.200 458 P CA -0.146 62.546 63.100 -0.681 0.000 0.772 458 P CB 0.615 31.828 31.700 -0.812 0.000 0.855 459 N N 2.519 121.116 118.700 -0.172 0.000 2.166 459 N HA -0.173 4.577 4.740 0.017 0.000 0.186 459 N C 1.578 177.110 175.510 0.036 0.000 1.019 459 N CA 1.248 54.317 53.050 0.031 0.000 0.856 459 N CB -0.418 38.107 38.487 0.065 0.000 0.993 459 N HN 0.518 nan 8.380 nan 0.000 0.426 460 R N -0.020 120.474 120.500 -0.010 0.000 2.193 460 R HA -0.076 4.274 4.340 0.017 0.000 0.229 460 R C 1.525 177.919 176.300 0.156 0.000 1.110 460 R CA 0.958 57.103 56.100 0.075 0.000 0.988 460 R CB -0.866 29.480 30.300 0.077 0.000 0.871 460 R HN 0.172 nan 8.270 nan 0.000 0.458 461 W N 0.341 121.493 121.300 -0.246 0.000 2.374 461 W HA 0.026 4.696 4.660 0.017 0.000 0.288 461 W C 1.158 177.501 176.519 -0.294 0.000 1.218 461 W CA 0.151 57.294 57.345 -0.337 0.000 1.245 461 W CB -0.793 28.363 29.460 -0.507 0.000 1.126 461 W HN 0.048 nan 8.180 nan 0.000 0.545 462 F N 0.765 120.839 119.950 0.207 0.000 2.771 462 F HA -0.063 4.474 4.527 0.017 0.000 0.299 462 F C 2.289 178.136 175.800 0.078 0.000 1.177 462 F CA 0.987 59.057 58.000 0.117 0.000 1.450 462 F CB -1.212 37.835 39.000 0.079 0.000 1.114 462 F HN -0.122 nan 8.300 nan 0.000 0.587 463 S N -2.258 113.559 115.700 0.196 0.000 2.540 463 S HA 0.095 4.575 4.470 0.017 0.000 0.218 463 S C 0.071 174.719 174.600 0.081 0.000 0.977 463 S CA -0.391 57.884 58.200 0.124 0.000 0.918 463 S CB -0.248 63.008 63.200 0.095 0.000 0.806 463 S HN 0.276 nan 8.310 nan 0.000 0.496 464 D N 1.200 121.644 120.400 0.072 0.000 2.649 464 D HA 0.451 5.102 4.640 0.017 0.000 0.249 464 D C -1.880 174.431 176.300 0.017 0.000 1.112 464 D CA -2.225 51.786 54.000 0.019 0.000 0.850 464 D CB 2.240 43.023 40.800 -0.029 0.000 1.399 464 D HN -0.136 nan 8.370 nan 0.000 0.503 465 P HA -0.093 nan 4.420 nan 0.000 0.218 465 P C 1.080 178.367 177.300 -0.022 0.000 1.152 465 P CA 0.938 64.044 63.100 0.010 0.000 0.826 465 P CB 0.217 31.921 31.700 0.007 0.000 0.790 466 T N 1.194 115.712 114.554 -0.059 0.000 2.674 466 T HA -0.087 4.274 4.350 0.017 0.000 0.265 466 T C 2.030 176.638 174.700 -0.154 0.000 1.039 466 T CA 1.168 63.209 62.100 -0.099 0.000 1.150 466 T CB -0.913 67.885 68.868 -0.117 0.000 0.864 466 T HN 0.047 nan 8.240 nan 0.000 0.427 467 L N 0.698 121.794 121.223 -0.210 0.000 2.141 467 L HA -0.090 4.260 4.340 0.017 0.000 0.209 467 L C 2.906 179.673 176.870 -0.172 0.000 1.094 467 L CA 1.038 55.661 54.840 -0.362 0.000 0.763 467 L CB -0.931 40.806 42.059 -0.538 0.000 0.908 467 L HN 0.313 nan 8.230 nan 0.000 0.437 468 T N -1.081 113.457 114.554 -0.027 0.000 2.746 468 T HA -0.172 4.188 4.350 0.017 0.000 0.267 468 T C 2.148 176.891 174.700 0.072 0.000 1.039 468 T CA 1.690 63.853 62.100 0.106 0.000 1.142 468 T CB -0.103 68.883 68.868 0.196 0.000 0.866 468 T HN 0.265 nan 8.240 nan 0.000 0.444 469 S N 1.263 116.968 115.700 0.008 0.000 2.368 469 S HA 0.037 4.517 4.470 0.017 0.000 0.225 469 S C 2.027 176.602 174.600 -0.042 0.000 1.030 469 S CA 0.884 59.080 58.200 -0.007 0.000 0.999 469 S CB -0.437 62.748 63.200 -0.025 0.000 0.844 469 S HN 0.368 nan 8.310 nan 0.000 0.459 470 L N 0.903 122.063 121.223 -0.106 0.000 2.141 470 L HA -0.074 4.277 4.340 0.017 0.000 0.209 470 L C 2.748 179.548 176.870 -0.116 0.000 1.094 470 L CA 1.020 55.767 54.840 -0.156 0.000 0.763 470 L CB -0.681 41.205 42.059 -0.288 0.000 0.908 470 L HN 0.318 nan 8.230 nan 0.000 0.437 471 A N 0.202 123.006 122.820 -0.027 0.000 1.898 471 A HA -0.233 4.097 4.320 0.017 0.000 0.216 471 A C 2.307 179.903 177.584 0.020 0.000 1.181 471 A CA 1.800 53.899 52.037 0.104 0.000 0.620 471 A CB -0.348 18.785 19.000 0.221 0.000 0.819 471 A HN 0.184 nan 8.150 nan 0.000 0.442 472 K N -0.306 120.117 120.400 0.037 0.000 2.026 472 K HA -0.099 4.231 4.320 0.017 0.000 0.208 472 K C 1.707 178.256 176.600 -0.085 0.000 1.048 472 K CA 1.367 57.657 56.287 0.006 0.000 0.929 472 K CB -0.764 31.760 32.500 0.040 0.000 0.713 472 K HN 0.273 nan 8.250 nan 0.000 0.439 473 L N 1.386 122.555 121.223 -0.089 0.000 2.012 473 L HA -0.159 4.191 4.340 0.017 0.000 0.210 473 L C 2.299 179.014 176.870 -0.258 0.000 1.073 473 L CA 2.391 57.163 54.840 -0.113 0.000 0.748 473 L CB -0.837 41.185 42.059 -0.061 0.000 0.891 473 L HN 0.499 nan 8.230 nan 0.000 0.431 474 M N -2.517 116.848 119.600 -0.392 0.000 2.229 474 M HA -0.186 4.305 4.480 0.017 0.000 0.264 474 M C 2.034 177.555 176.300 -1.298 0.000 1.063 474 M CA 1.667 56.443 55.300 -0.874 0.000 1.114 474 M CB -0.739 31.330 32.600 -0.885 0.000 1.387 474 M HN 0.022 nan 8.290 nan 0.000 0.420 475 K N 1.170 121.130 120.400 -0.734 0.000 2.148 475 K HA -0.076 4.254 4.320 0.017 0.000 0.204 475 K C 1.616 177.846 176.600 -0.617 0.000 1.050 475 K CA 1.614 57.599 56.287 -0.505 0.000 0.942 475 K CB -0.092 32.293 32.500 -0.193 0.000 0.724 475 K HN 0.547 nan 8.250 nan 0.000 0.446 476 E N -0.291 119.607 120.200 -0.503 0.000 2.481 476 E HA -0.064 4.296 4.350 0.017 0.000 0.195 476 E C 1.312 177.784 176.600 -0.213 0.000 1.047 476 E CA 0.228 56.369 56.400 -0.432 0.000 0.867 476 E CB 0.122 29.792 29.700 -0.050 0.000 0.858 476 E HN 0.294 nan 8.360 nan 0.000 0.513 477 C N 0.025 119.135 119.300 -0.315 0.000 2.563 477 C HA 0.026 4.496 4.460 0.017 0.000 0.268 477 C C 1.096 176.114 174.990 0.047 0.000 1.365 477 C CA -0.328 58.611 59.018 -0.132 0.000 1.754 477 C CB -0.580 27.025 27.740 -0.224 0.000 1.932 477 C HN 0.585 nan 8.230 nan 0.000 0.536 478 W N -0.587 120.622 121.300 -0.152 0.000 3.123 478 W HA 0.374 5.047 4.660 0.021 0.000 0.383 478 W C 0.056 176.665 176.519 0.149 0.000 1.102 478 W CA -1.453 55.814 57.345 -0.130 0.000 1.865 478 W CB -1.422 27.805 29.460 -0.389 0.000 1.111 478 W HN 0.259 nan 8.180 nan 0.000 0.621 479 Y N 1.617 122.150 120.300 0.388 0.000 2.712 479 Y HA -0.121 4.440 4.550 0.017 0.000 0.333 479 Y C 2.144 178.247 175.900 0.338 0.000 1.225 479 Y CA 0.669 58.946 58.100 0.294 0.000 1.499 479 Y CB 0.342 38.914 38.460 0.187 0.000 1.288 479 Y HN -0.017 nan 8.280 nan 0.000 0.575 480 Q N 1.975 122.027 119.800 0.420 0.000 2.096 480 Q HA -0.199 4.151 4.340 0.017 0.000 0.204 480 Q C 0.513 176.618 176.000 0.174 0.000 0.982 480 Q CA 1.251 57.205 55.803 0.251 0.000 0.850 480 Q CB -0.148 28.687 28.738 0.161 0.000 0.901 480 Q HN 0.593 nan 8.270 nan 0.000 0.422 481 N N 0.530 119.338 118.700 0.180 0.000 2.406 481 N HA 0.024 4.774 4.740 0.017 0.000 0.265 481 N C -2.184 173.400 175.510 0.123 0.000 1.203 481 N CA -1.440 51.666 53.050 0.095 0.000 0.945 481 N CB 1.099 39.603 38.487 0.028 0.000 1.165 481 N HN 0.039 nan 8.380 nan 0.000 0.485 482 P HA -0.078 nan 4.420 nan 0.000 0.216 482 P C 1.031 178.376 177.300 0.075 0.000 1.150 482 P CA 1.091 64.245 63.100 0.090 0.000 0.837 482 P CB 0.313 32.021 31.700 0.014 0.000 0.786 483 S N -0.638 115.079 115.700 0.029 0.000 2.419 483 S HA -0.102 4.379 4.470 0.017 0.000 0.233 483 S C 1.939 176.543 174.600 0.006 0.000 1.016 483 S CA 1.249 59.454 58.200 0.007 0.000 0.974 483 S CB -0.826 62.364 63.200 -0.017 0.000 0.786 483 S HN 0.174 nan 8.310 nan 0.000 0.492 484 A N 1.177 123.990 122.820 -0.012 0.000 2.169 484 A HA 0.128 4.459 4.320 0.017 0.000 0.212 484 A C 1.030 178.680 177.584 0.109 0.000 1.153 484 A CA 0.101 52.064 52.037 -0.122 0.000 0.756 484 A CB -0.059 18.616 19.000 -0.542 0.000 0.813 484 A HN 0.363 nan 8.150 nan 0.000 0.471 485 R N -0.097 120.560 120.500 0.261 0.000 2.643 485 R HA 0.393 4.744 4.340 0.017 0.000 0.270 485 R C -0.333 176.089 176.300 0.203 0.000 1.061 485 R CA -0.387 55.918 56.100 0.341 0.000 1.107 485 R CB 0.358 30.836 30.300 0.297 0.000 0.999 485 R HN 0.336 nan 8.270 nan 0.000 0.460 486 L N 1.246 122.576 121.223 0.179 0.000 2.482 486 L HA 0.043 4.393 4.340 0.017 0.000 0.273 486 L C 1.174 178.093 176.870 0.080 0.000 1.228 486 L CA 0.128 55.031 54.840 0.105 0.000 0.827 486 L CB 0.037 42.138 42.059 0.070 0.000 1.099 486 L HN 0.758 nan 8.230 nan 0.000 0.494 487 T N -1.849 112.737 114.554 0.053 0.000 2.881 487 T HA 0.463 4.823 4.350 0.017 0.000 0.278 487 T C 0.919 175.617 174.700 -0.003 0.000 0.982 487 T CA -0.274 61.857 62.100 0.052 0.000 0.989 487 T CB 1.671 70.572 68.868 0.054 0.000 1.058 487 T HN 0.619 nan 8.240 nan 0.000 0.529 488 A N 0.481 123.295 122.820 -0.010 0.000 1.930 488 A HA 0.063 4.394 4.320 0.017 0.000 0.217 488 A C 2.126 179.636 177.584 -0.124 0.000 1.175 488 A CA 1.066 53.004 52.037 -0.165 0.000 0.627 488 A CB -0.992 17.853 19.000 -0.259 0.000 0.815 488 A HN 0.744 nan 8.150 nan 0.000 0.443 489 L N -0.408 120.792 121.223 -0.038 0.000 2.046 489 L HA -0.098 4.252 4.340 0.017 0.000 0.208 489 L C 2.462 179.321 176.870 -0.019 0.000 1.077 489 L CA 2.236 57.065 54.840 -0.019 0.000 0.747 489 L CB -0.504 41.565 42.059 0.016 0.000 0.896 489 L HN 0.414 nan 8.230 nan 0.000 0.432 490 R N -0.256 120.238 120.500 -0.010 0.000 2.120 490 R HA -0.091 4.260 4.340 0.017 0.000 0.234 490 R C 2.088 178.378 176.300 -0.016 0.000 1.123 490 R CA 1.660 57.759 56.100 -0.002 0.000 0.975 490 R CB -0.605 29.703 30.300 0.015 0.000 0.866 490 R HN 0.468 nan 8.270 nan 0.000 0.446 491 I N 0.351 120.892 120.570 -0.049 0.000 2.202 491 I HA -0.231 3.949 4.170 0.017 0.000 0.242 491 I C 2.445 178.533 176.117 -0.049 0.000 1.091 491 I CA 1.351 62.616 61.300 -0.059 0.000 1.368 491 I CB -0.345 37.558 38.000 -0.161 0.000 1.058 491 I HN 0.232 nan 8.210 nan 0.000 0.410 492 K N 1.510 121.865 120.400 -0.075 0.000 2.063 492 K HA -0.271 4.060 4.320 0.017 0.000 0.208 492 K C 2.219 178.812 176.600 -0.012 0.000 1.048 492 K CA 1.719 57.981 56.287 -0.041 0.000 0.928 492 K CB -0.047 32.425 32.500 -0.046 0.000 0.713 492 K HN 0.135 nan 8.250 nan 0.000 0.442 493 K N -0.195 120.201 120.400 -0.008 0.000 2.057 493 K HA -0.092 4.238 4.320 0.017 0.000 0.206 493 K C 1.899 178.501 176.600 0.003 0.000 1.050 493 K CA 1.826 58.114 56.287 0.003 0.000 0.935 493 K CB -0.041 32.463 32.500 0.007 0.000 0.715 493 K HN 0.130 nan 8.250 nan 0.000 0.439 494 T N 1.711 116.266 114.554 0.002 0.000 2.746 494 T HA -0.115 4.245 4.350 0.017 0.000 0.267 494 T C 1.675 176.376 174.700 0.002 0.000 1.039 494 T CA 1.196 63.298 62.100 0.004 0.000 1.142 494 T CB -0.073 68.798 68.868 0.006 0.000 0.866 494 T HN 0.170 nan 8.240 nan 0.000 0.444 495 L N 0.696 121.922 121.223 0.004 0.000 2.291 495 L HA -0.031 4.319 4.340 0.017 0.000 0.214 495 L C 2.666 179.536 176.870 0.001 0.000 1.120 495 L CA 0.866 55.709 54.840 0.005 0.000 0.799 495 L CB -0.643 41.430 42.059 0.024 0.000 0.925 495 L HN 0.273 nan 8.230 nan 0.000 0.446 496 T N -1.008 113.547 114.554 0.002 0.000 2.951 496 T HA -0.069 4.291 4.350 0.017 0.000 0.268 496 T C 1.870 176.569 174.700 -0.001 0.000 1.073 496 T CA 0.769 62.870 62.100 0.002 0.000 1.134 496 T CB 0.075 68.947 68.868 0.005 0.000 0.884 496 T HN 0.156 nan 8.240 nan 0.000 0.479 497 K N 0.520 120.919 120.400 -0.001 0.000 2.166 497 K HA 0.175 4.506 4.320 0.017 0.000 0.201 497 K C 0.936 177.532 176.600 -0.007 0.000 1.052 497 K CA 0.200 56.486 56.287 -0.002 0.000 0.969 497 K CB -0.081 32.420 32.500 0.001 0.000 0.761 497 K HN 0.288 nan 8.250 nan 0.000 0.459 498 I N 3.479 124.042 120.570 -0.011 0.000 2.813 498 I HA -0.097 4.083 4.170 0.017 0.000 0.287 498 I C 0.447 176.551 176.117 -0.022 0.000 1.196 498 I CA 0.110 61.398 61.300 -0.020 0.000 1.421 498 I CB -0.228 37.752 38.000 -0.033 0.000 1.365 498 I HN 0.237 nan 8.210 nan 0.000 0.591 499 D N 0.000 120.384 120.400 -0.026 0.000 6.856 499 D HA 0.000 4.650 4.640 0.017 0.000 0.175 499 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 499 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683