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 2g1t_1_A DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVNAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAHAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQESS I 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.522 175.900 -0.630 0.000 1.272 232 Y CA 0.000 57.722 58.100 -0.630 0.000 1.940 232 Y CB 0.000 37.808 38.460 -1.087 0.000 1.050 233 D N 1.120 121.412 120.400 -0.180 0.000 2.221 233 D HA -0.141 4.503 4.640 0.006 0.000 0.204 233 D C 1.385 177.673 176.300 -0.020 0.000 0.982 233 D CA 1.338 55.277 54.000 -0.102 0.000 0.857 233 D CB 0.223 40.995 40.800 -0.046 0.000 0.934 233 D HN 0.449 nan 8.370 nan 0.000 0.475 234 K N 0.210 120.637 120.400 0.045 0.000 2.365 234 K HA -0.064 4.259 4.320 0.006 0.000 0.199 234 K C 1.462 178.269 176.600 0.344 0.000 1.045 234 K CA 0.695 57.111 56.287 0.215 0.000 0.962 234 K CB 0.064 32.741 32.500 0.294 0.000 0.759 234 K HN 0.427 nan 8.250 nan 0.000 0.469 235 W N 0.282 121.661 121.300 0.131 0.000 2.055 235 W HA 0.345 5.008 4.660 0.006 0.000 0.293 235 W C -0.909 175.626 176.519 0.027 0.000 0.886 235 W CA -0.421 56.973 57.345 0.082 0.000 1.384 235 W CB -0.236 29.254 29.460 0.051 0.000 1.068 235 W HN -0.210 nan 8.180 nan 0.000 0.513 236 E N 2.426 122.523 120.200 -0.171 0.000 2.130 236 E HA 0.400 4.754 4.350 0.006 0.000 0.284 236 E C -0.019 176.543 176.600 -0.062 0.000 1.018 236 E CA -0.062 56.229 56.400 -0.181 0.000 0.817 236 E CB 1.497 31.027 29.700 -0.283 0.000 1.078 236 E HN 0.042 nan 8.360 nan 0.000 0.396 237 M N 1.583 121.153 119.600 -0.051 0.000 2.823 237 M HA 0.400 4.884 4.480 0.006 0.000 0.282 237 M C -0.123 176.133 176.300 -0.074 0.000 1.177 237 M CA -0.792 54.472 55.300 -0.059 0.000 0.871 237 M CB 1.133 33.650 32.600 -0.140 0.000 1.595 237 M HN 0.244 nan 8.290 nan 0.000 0.524 238 E N -0.695 119.463 120.200 -0.070 0.000 2.256 238 E HA 0.353 4.706 4.350 0.006 0.000 0.267 238 E C 0.022 176.556 176.600 -0.111 0.000 0.892 238 E CA -0.351 55.998 56.400 -0.086 0.000 0.775 238 E CB 1.538 31.209 29.700 -0.049 0.000 1.207 238 E HN 0.448 nan 8.360 nan 0.000 0.420 239 R N 0.582 120.976 120.500 -0.177 0.000 2.117 239 R HA -0.131 4.213 4.340 0.006 0.000 0.243 239 R C 1.548 177.805 176.300 -0.072 0.000 1.143 239 R CA 2.065 58.048 56.100 -0.195 0.000 0.968 239 R CB -0.507 29.610 30.300 -0.305 0.000 0.863 239 R HN 0.682 nan 8.270 nan 0.000 0.444 240 T N -0.965 113.557 114.554 -0.053 0.000 3.051 240 T HA -0.059 4.295 4.350 0.006 0.000 0.269 240 T C 1.042 175.754 174.700 0.020 0.000 1.127 240 T CA 0.910 63.002 62.100 -0.013 0.000 1.107 240 T CB -0.076 68.784 68.868 -0.013 0.000 0.898 240 T HN 0.097 nan 8.240 nan 0.000 0.517 241 D N 0.998 121.411 120.400 0.022 0.000 2.348 241 D HA 0.186 4.829 4.640 0.006 0.000 0.216 241 D C 0.458 176.830 176.300 0.120 0.000 0.970 241 D CA 0.518 54.570 54.000 0.087 0.000 0.889 241 D CB 0.200 41.045 40.800 0.076 0.000 0.912 241 D HN 0.498 nan 8.370 nan 0.000 0.524 242 I N 0.095 120.700 120.570 0.059 0.000 2.545 242 I HA 0.117 4.290 4.170 0.006 0.000 0.292 242 I C -0.182 175.973 176.117 0.064 0.000 1.040 242 I CA -0.495 60.851 61.300 0.076 0.000 1.068 242 I CB 2.464 40.484 38.000 0.034 0.000 1.251 242 I HN -0.416 nan 8.210 nan 0.000 0.424 243 T N 6.755 121.352 114.554 0.071 0.000 2.728 243 T HA 0.379 4.733 4.350 0.006 0.000 0.296 243 T C 0.139 174.858 174.700 0.032 0.000 0.940 243 T CA -0.487 61.641 62.100 0.047 0.000 1.013 243 T CB 0.312 69.210 68.868 0.049 0.000 0.912 243 T HN 0.242 nan 8.240 nan 0.000 0.484 244 M N 4.022 123.627 119.600 0.008 0.000 2.185 244 M HA 0.371 4.855 4.480 0.006 0.000 0.357 244 M C 0.533 176.842 176.300 0.014 0.000 1.260 244 M CA 0.002 55.287 55.300 -0.025 0.000 1.124 244 M CB 0.690 33.215 32.600 -0.125 0.000 1.600 244 M HN 0.542 nan 8.290 nan 0.000 0.467 245 K N 1.430 121.861 120.400 0.051 0.000 2.066 245 K HA 0.392 4.716 4.320 0.006 0.000 0.261 245 K C 0.134 176.851 176.600 0.195 0.000 0.992 245 K CA -0.781 55.581 56.287 0.124 0.000 1.309 245 K CB 0.235 32.825 32.500 0.151 0.000 2.459 245 K HN 0.689 nan 8.250 nan 0.000 0.942 246 H N 1.483 120.624 119.070 0.118 0.000 2.679 246 H HA 0.129 4.689 4.556 0.006 0.000 0.369 246 H C -0.605 174.822 175.328 0.164 0.000 1.178 246 H CA -0.046 56.085 56.048 0.138 0.000 1.419 246 H CB 0.431 30.235 29.762 0.070 0.000 1.458 246 H HN 0.290 nan 8.280 nan 0.000 0.605 247 K N 1.918 122.357 120.400 0.065 0.000 2.322 247 K HA 0.137 4.461 4.320 0.006 0.000 0.283 247 K C 0.661 177.136 176.600 -0.208 0.000 1.042 247 K CA -0.403 55.686 56.287 -0.330 0.000 0.958 247 K CB 0.528 32.797 32.500 -0.384 0.000 0.984 247 K HN 0.678 nan 8.250 nan 0.000 0.473 248 L N 2.678 123.740 121.223 -0.269 0.000 2.408 248 L HA 0.272 4.615 4.340 0.006 0.000 0.215 248 L C 1.130 177.941 176.870 -0.099 0.000 1.081 248 L CA 0.373 55.144 54.840 -0.114 0.000 0.840 248 L CB 0.232 42.245 42.059 -0.077 0.000 1.002 248 L HN 1.023 nan 8.230 nan 0.000 0.468 249 G N -1.022 107.673 108.800 -0.175 0.000 2.356 249 G HA2 0.414 4.377 3.960 0.006 0.000 0.266 249 G HA3 0.414 4.377 3.960 0.006 0.000 0.266 249 G C -1.169 173.635 174.900 -0.161 0.000 1.312 249 G CA -0.185 44.838 45.100 -0.128 0.000 0.922 249 G HN 0.266 nan 8.290 nan 0.000 0.480 250 G N -2.212 106.525 108.800 -0.105 0.000 2.356 250 G HA2 0.874 4.838 3.960 0.006 0.000 0.294 250 G HA3 0.874 4.838 3.960 0.006 0.000 0.294 250 G C -0.212 174.649 174.900 -0.066 0.000 1.423 250 G CA 0.969 46.013 45.100 -0.093 0.000 0.806 250 G HN 2.132 nan 8.290 nan 0.000 0.527 251 G N -2.017 106.746 108.800 -0.062 0.000 2.871 251 G HA2 0.467 4.431 3.960 0.006 0.000 0.282 251 G HA3 0.467 4.431 3.960 0.006 0.000 0.282 251 G C 0.258 175.064 174.900 -0.155 0.000 1.212 251 G CA 0.068 45.113 45.100 -0.091 0.000 0.812 251 G HN 0.491 nan 8.290 nan 0.000 0.547 252 Q N -0.879 118.739 119.800 -0.303 0.000 2.291 252 Q HA -0.056 4.288 4.340 0.006 0.000 0.206 252 Q C 1.804 177.509 176.000 -0.491 0.000 0.976 252 Q CA 1.470 56.995 55.803 -0.463 0.000 0.875 252 Q CB -0.038 28.279 28.738 -0.700 0.000 0.927 252 Q HN 0.686 nan 8.270 nan 0.000 0.450 253 Y N -0.993 119.279 120.300 -0.046 0.000 2.509 253 Y HA 0.320 4.873 4.550 0.006 0.000 0.270 253 Y C 1.412 177.295 175.900 -0.027 0.000 1.103 253 Y CA 0.222 58.301 58.100 -0.034 0.000 1.278 253 Y CB 0.848 39.289 38.460 -0.032 0.000 1.087 253 Y HN 0.075 nan 8.280 nan 0.000 0.542 254 G N -0.188 108.658 108.800 0.077 0.000 2.327 254 G HA2 0.222 4.185 3.960 0.006 0.000 0.291 254 G HA3 0.222 4.185 3.960 0.006 0.000 0.291 254 G C -1.779 173.118 174.900 -0.005 0.000 1.290 254 G CA -1.108 44.014 45.100 0.036 0.000 0.857 254 G HN -0.030 nan 8.290 nan 0.000 0.520 255 E N -1.125 119.065 120.200 -0.016 0.000 2.248 255 E HA 0.590 4.943 4.350 0.006 0.000 0.272 255 E C -0.653 175.866 176.600 -0.136 0.000 1.008 255 E CA -0.788 55.544 56.400 -0.113 0.000 0.856 255 E CB 2.592 32.206 29.700 -0.144 0.000 1.120 255 E HN 0.300 nan 8.360 nan 0.000 0.397 256 V N 2.809 122.558 119.914 -0.275 0.000 2.459 256 V HA 0.361 4.484 4.120 0.006 0.000 0.295 256 V C -1.145 174.726 176.094 -0.371 0.000 1.029 256 V CA -0.717 61.475 62.300 -0.180 0.000 0.874 256 V CB 0.432 32.194 31.823 -0.103 0.000 0.985 256 V HN 0.550 nan 8.190 nan 0.000 0.438 257 Y N 1.172 121.418 120.300 -0.089 0.000 2.536 257 Y HA 0.506 5.060 4.550 0.006 0.000 0.347 257 Y C 0.229 176.066 175.900 -0.104 0.000 1.000 257 Y CA -1.068 56.960 58.100 -0.120 0.000 1.051 257 Y CB 1.553 39.943 38.460 -0.116 0.000 1.259 257 Y HN 0.669 nan 8.280 nan 0.000 0.468 258 E N 0.891 121.054 120.200 -0.061 0.000 2.313 258 E HA 0.588 4.941 4.350 0.006 0.000 0.276 258 E C -0.414 176.158 176.600 -0.047 0.000 1.031 258 E CA -0.283 56.053 56.400 -0.107 0.000 0.857 258 E CB 0.768 30.271 29.700 -0.328 0.000 1.040 258 E HN 0.872 nan 8.360 nan 0.000 0.408 259 G N 1.583 110.361 108.800 -0.037 0.000 2.725 259 G HA2 0.528 4.491 3.960 0.006 0.000 0.288 259 G HA3 0.528 4.491 3.960 0.006 0.000 0.288 259 G C -1.481 173.426 174.900 0.013 0.000 1.399 259 G CA -0.575 44.529 45.100 0.007 0.000 0.859 259 G HN 0.445 nan 8.290 nan 0.000 0.479 260 V N 0.435 120.388 119.914 0.064 0.000 2.483 260 V HA 0.353 4.477 4.120 0.006 0.000 0.297 260 V C -1.141 175.089 176.094 0.227 0.000 1.027 260 V CA -0.791 61.578 62.300 0.115 0.000 0.855 260 V CB 1.880 33.750 31.823 0.077 0.000 0.995 260 V HN 0.717 nan 8.190 nan 0.000 0.424 261 W N 5.749 127.090 121.300 0.068 0.000 2.507 261 W HA 0.345 5.008 4.660 0.006 0.000 0.334 261 W C 1.127 177.701 176.519 0.091 0.000 1.165 261 W CA -1.241 56.168 57.345 0.106 0.000 1.460 261 W CB 0.323 29.887 29.460 0.173 0.000 1.404 261 W HN 0.718 nan 8.180 nan 0.000 0.435 262 K N 3.467 124.080 120.400 0.355 0.000 2.052 262 K HA -0.327 3.997 4.320 0.006 0.000 0.215 262 K C 1.990 178.589 176.600 -0.001 0.000 1.053 262 K CA 2.297 58.671 56.287 0.146 0.000 0.934 262 K CB -0.144 32.427 32.500 0.119 0.000 0.717 262 K HN 0.363 nan 8.250 nan 0.000 0.450 263 K N 0.385 120.732 120.400 -0.089 0.000 2.144 263 K HA -0.220 4.103 4.320 0.006 0.000 0.209 263 K C 1.100 177.312 176.600 -0.648 0.000 1.047 263 K CA 1.855 57.877 56.287 -0.442 0.000 0.927 263 K CB -0.057 32.043 32.500 -0.666 0.000 0.716 263 K HN 0.290 nan 8.250 nan 0.000 0.454 264 Y N -0.437 119.645 120.300 -0.363 0.000 2.531 264 Y HA 0.251 4.804 4.550 0.006 0.000 0.249 264 Y C 0.434 176.255 175.900 -0.131 0.000 1.168 264 Y CA -0.191 57.738 58.100 -0.285 0.000 1.226 264 Y CB 0.933 39.132 38.460 -0.434 0.000 1.177 264 Y HN -0.077 nan 8.280 nan 0.000 0.527 265 S N 1.132 116.857 115.700 0.043 0.000 3.581 265 S HA -0.223 4.251 4.470 0.006 0.000 0.354 265 S C -0.279 174.370 174.600 0.081 0.000 1.059 265 S CA 0.455 58.689 58.200 0.057 0.000 1.060 265 S CB -1.522 61.694 63.200 0.027 0.000 0.908 265 S HN 0.383 nan 8.310 nan 0.000 0.475 266 L N 1.937 123.243 121.223 0.138 0.000 2.282 266 L HA 0.517 4.861 4.340 0.006 0.000 0.288 266 L C 0.343 177.301 176.870 0.146 0.000 1.033 266 L CA 0.189 55.112 54.840 0.139 0.000 0.807 266 L CB 1.293 43.448 42.059 0.160 0.000 1.209 266 L HN 0.108 nan 8.230 nan 0.000 0.423 267 T N 5.298 119.883 114.554 0.052 0.000 2.834 267 T HA 0.496 4.850 4.350 0.006 0.000 0.298 267 T C -0.075 174.644 174.700 0.031 0.000 0.966 267 T CA 0.076 62.140 62.100 -0.060 0.000 1.141 267 T CB 0.450 69.160 68.868 -0.264 0.000 0.905 267 T HN 0.597 nan 8.240 nan 0.000 0.535 268 V N 0.151 120.096 119.914 0.052 0.000 3.167 268 V HA 1.005 5.129 4.120 0.006 0.000 0.310 268 V C -0.473 175.744 176.094 0.205 0.000 1.207 268 V CA -1.697 60.710 62.300 0.180 0.000 1.059 268 V CB 1.680 33.608 31.823 0.175 0.000 1.079 268 V HN 0.922 nan 8.190 nan 0.000 0.446 269 A N 0.921 123.891 122.820 0.250 0.000 2.305 269 A HA 0.834 5.157 4.320 0.006 0.000 0.322 269 A C -0.579 177.068 177.584 0.104 0.000 1.187 269 A CA -0.612 51.556 52.037 0.220 0.000 0.825 269 A CB 1.170 20.269 19.000 0.166 0.000 1.164 269 A HN 1.400 nan 8.150 nan 0.000 0.498 270 V N 3.105 123.074 119.914 0.091 0.000 2.376 270 V HA 0.357 4.481 4.120 0.006 0.000 0.287 270 V C 0.033 176.149 176.094 0.036 0.000 1.015 270 V CA -0.602 61.729 62.300 0.052 0.000 0.834 270 V CB 1.336 33.180 31.823 0.036 0.000 1.001 270 V HN 0.911 nan 8.190 nan 0.000 0.428 271 K N 3.399 123.800 120.400 0.000 0.000 2.263 271 K HA 0.482 4.805 4.320 0.006 0.000 0.272 271 K C 0.155 176.702 176.600 -0.088 0.000 1.033 271 K CA -0.339 55.941 56.287 -0.011 0.000 0.884 271 K CB 1.088 33.589 32.500 0.002 0.000 1.107 271 K HN 0.797 nan 8.250 nan 0.000 0.460 272 T N 3.179 117.639 114.554 -0.157 0.000 2.794 272 T HA 0.292 4.646 4.350 0.006 0.000 0.304 272 T C 0.465 175.131 174.700 -0.056 0.000 0.973 272 T CA -0.828 61.074 62.100 -0.332 0.000 0.972 272 T CB -0.025 68.574 68.868 -0.449 0.000 0.952 272 T HN 0.402 nan 8.240 nan 0.000 0.509 273 L N 2.708 123.951 121.223 0.034 0.000 2.467 273 L HA 0.284 4.627 4.340 0.006 0.000 0.270 273 L C 1.155 178.040 176.870 0.024 0.000 1.205 273 L CA -0.620 54.261 54.840 0.067 0.000 0.828 273 L CB 0.342 42.471 42.059 0.118 0.000 1.101 273 L HN 0.562 nan 8.230 nan 0.000 0.479 274 K N 1.359 121.773 120.400 0.023 0.000 2.276 274 K HA 0.120 4.443 4.320 0.006 0.000 0.259 274 K C -0.249 176.324 176.600 -0.045 0.000 1.001 274 K CA -0.469 55.813 56.287 -0.008 0.000 0.927 274 K CB 0.349 32.845 32.500 -0.007 0.000 0.969 274 K HN 0.466 nan 8.250 nan 0.000 0.490 275 E N 1.621 121.786 120.200 -0.060 0.000 2.465 275 E HA -0.078 4.275 4.350 0.006 0.000 0.260 275 E C -0.645 175.901 176.600 -0.089 0.000 0.980 275 E CA 0.565 56.906 56.400 -0.098 0.000 0.927 275 E CB 0.575 30.229 29.700 -0.076 0.000 0.934 275 E HN 0.397 nan 8.360 nan 0.000 0.459 276 D N -0.117 120.207 120.400 -0.128 0.000 2.610 276 D HA 0.181 4.824 4.640 0.006 0.000 0.271 276 D C 0.113 176.367 176.300 -0.077 0.000 1.174 276 D CA -0.478 53.475 54.000 -0.079 0.000 0.949 276 D CB 1.504 42.276 40.800 -0.046 0.000 1.430 276 D HN 0.290 nan 8.370 nan 0.000 0.467 277 T N -1.379 113.161 114.554 -0.023 0.000 3.054 277 T HA 0.198 4.551 4.350 0.006 0.000 0.255 277 T C 1.154 175.878 174.700 0.039 0.000 1.035 277 T CA -0.349 61.752 62.100 0.001 0.000 0.941 277 T CB -0.228 68.652 68.868 0.019 0.000 1.026 277 T HN 0.362 nan 8.240 nan 0.000 0.533 278 M N 2.451 122.091 119.600 0.066 0.000 2.251 278 M HA 0.107 4.591 4.480 0.006 0.000 0.343 278 M C 0.050 176.447 176.300 0.161 0.000 1.245 278 M CA 0.275 55.651 55.300 0.127 0.000 1.061 278 M CB 0.354 33.069 32.600 0.192 0.000 1.723 278 M HN 0.228 nan 8.290 nan 0.000 0.449 279 E N 2.709 122.999 120.200 0.151 0.000 2.452 279 E HA -0.035 4.318 4.350 0.006 0.000 0.261 279 E C 0.972 177.703 176.600 0.218 0.000 0.987 279 E CA -0.398 56.093 56.400 0.151 0.000 0.926 279 E CB 0.872 30.643 29.700 0.118 0.000 0.934 279 E HN 0.648 nan 8.360 nan 0.000 0.452 280 V N 3.798 123.836 119.914 0.207 0.000 2.407 280 V HA -0.271 3.852 4.120 0.006 0.000 0.248 280 V C 1.935 178.125 176.094 0.160 0.000 1.055 280 V CA 1.817 64.234 62.300 0.195 0.000 1.049 280 V CB -0.492 31.417 31.823 0.142 0.000 0.662 280 V HN 0.708 nan 8.190 nan 0.000 0.455 281 E N -0.221 120.061 120.200 0.137 0.000 2.077 281 E HA -0.265 4.089 4.350 0.006 0.000 0.193 281 E C 2.324 179.008 176.600 0.139 0.000 0.989 281 E CA 1.422 57.900 56.400 0.131 0.000 0.800 281 E CB -0.054 29.709 29.700 0.104 0.000 0.746 281 E HN 0.702 nan 8.360 nan 0.000 0.452 282 E N -0.051 120.233 120.200 0.141 0.000 2.072 282 E HA -0.186 4.167 4.350 0.006 0.000 0.191 282 E C 1.831 178.502 176.600 0.118 0.000 0.985 282 E CA 0.644 57.113 56.400 0.115 0.000 0.801 282 E CB -0.100 29.666 29.700 0.111 0.000 0.750 282 E HN 0.180 nan 8.360 nan 0.000 0.452 283 F N 1.157 121.128 119.950 0.034 0.000 2.069 283 F HA -0.211 4.319 4.527 0.006 0.000 0.298 283 F C 1.891 177.663 175.800 -0.046 0.000 1.113 283 F CA 1.544 59.550 58.000 0.010 0.000 1.214 283 F CB -0.180 38.837 39.000 0.029 0.000 0.978 283 F HN -0.006 nan 8.300 nan 0.000 0.474 284 L N 0.163 121.471 121.223 0.142 0.000 2.083 284 L HA -0.230 4.113 4.340 0.006 0.000 0.209 284 L C 2.433 179.236 176.870 -0.112 0.000 1.083 284 L CA 1.520 56.339 54.840 -0.034 0.000 0.752 284 L CB -0.689 41.343 42.059 -0.045 0.000 0.899 284 L HN 0.123 nan 8.230 nan 0.000 0.433 285 K N -0.284 120.125 120.400 0.015 0.000 2.097 285 K HA -0.229 4.094 4.320 0.006 0.000 0.206 285 K C 2.054 178.639 176.600 -0.025 0.000 1.049 285 K CA 1.389 57.713 56.287 0.061 0.000 0.933 285 K CB -0.044 32.508 32.500 0.087 0.000 0.717 285 K HN 0.107 nan 8.250 nan 0.000 0.442 286 E N 1.030 121.166 120.200 -0.106 0.000 2.072 286 E HA -0.099 4.254 4.350 0.006 0.000 0.191 286 E C 1.779 178.249 176.600 -0.216 0.000 0.985 286 E CA 1.366 57.672 56.400 -0.157 0.000 0.801 286 E CB -0.141 29.429 29.700 -0.217 0.000 0.750 286 E HN 0.269 nan 8.360 nan 0.000 0.452 287 A N 0.724 123.327 122.820 -0.362 0.000 1.933 287 A HA -0.066 4.257 4.320 0.006 0.000 0.218 287 A C 2.400 179.685 177.584 -0.499 0.000 1.175 287 A CA 1.939 53.712 52.037 -0.441 0.000 0.628 287 A CB -0.931 17.820 19.000 -0.414 0.000 0.814 287 A HN 0.365 nan 8.150 nan 0.000 0.444 288 A N -0.452 122.202 122.820 -0.276 0.000 1.902 288 A HA -0.018 4.306 4.320 0.006 0.000 0.217 288 A C 2.223 179.726 177.584 -0.136 0.000 1.181 288 A CA 1.824 53.764 52.037 -0.161 0.000 0.623 288 A CB -0.917 18.198 19.000 0.192 0.000 0.818 288 A HN 0.395 nan 8.150 nan 0.000 0.443 289 V N 0.053 119.937 119.914 -0.050 0.000 2.295 289 V HA -0.346 3.777 4.120 0.006 0.000 0.246 289 V C 2.646 178.755 176.094 0.024 0.000 1.049 289 V CA 2.360 64.686 62.300 0.043 0.000 1.024 289 V CB -0.817 31.084 31.823 0.130 0.000 0.648 289 V HN 0.597 nan 8.190 nan 0.000 0.447 290 M N -0.298 119.304 119.600 0.004 0.000 2.202 290 M HA -0.212 4.272 4.480 0.006 0.000 0.262 290 M C 2.251 178.458 176.300 -0.156 0.000 1.063 290 M CA 1.768 57.053 55.300 -0.025 0.000 1.097 290 M CB -0.497 32.066 32.600 -0.062 0.000 1.382 290 M HN 0.152 nan 8.290 nan 0.000 0.413 291 K N 0.744 120.933 120.400 -0.352 0.000 2.209 291 K HA -0.122 4.201 4.320 0.006 0.000 0.204 291 K C 1.449 177.916 176.600 -0.221 0.000 1.048 291 K CA 1.134 57.158 56.287 -0.437 0.000 0.940 291 K CB 0.068 32.040 32.500 -0.879 0.000 0.729 291 K HN 0.164 nan 8.250 nan 0.000 0.451 292 E N 0.225 120.341 120.200 -0.140 0.000 2.489 292 E HA 0.012 4.365 4.350 0.006 0.000 0.193 292 E C -0.201 176.382 176.600 -0.029 0.000 1.057 292 E CA 0.096 56.462 56.400 -0.056 0.000 0.866 292 E CB 0.154 29.846 29.700 -0.013 0.000 0.916 292 E HN 0.193 nan 8.360 nan 0.000 0.500 293 I N 2.276 122.792 120.570 -0.090 0.000 2.311 293 I HA 0.057 4.231 4.170 0.006 0.000 0.297 293 I C 0.113 176.146 176.117 -0.139 0.000 1.131 293 I CA 0.140 61.373 61.300 -0.110 0.000 1.289 293 I CB -0.406 37.309 38.000 -0.474 0.000 1.446 293 I HN -0.308 nan 8.210 nan 0.000 0.524 294 K N 6.071 126.385 120.400 -0.142 0.000 2.535 294 K HA 0.454 4.778 4.320 0.006 0.000 0.253 294 K C -0.628 175.688 176.600 -0.472 0.000 0.953 294 K CA -0.598 55.551 56.287 -0.230 0.000 0.863 294 K CB 2.071 34.504 32.500 -0.112 0.000 1.111 294 K HN 0.465 nan 8.250 nan 0.000 0.431 295 H N 3.286 122.005 119.070 -0.585 0.000 3.046 295 H HA 0.190 4.749 4.556 0.006 0.000 0.361 295 H C -2.299 172.813 175.328 -0.360 0.000 1.235 295 H CA -1.653 54.011 56.048 -0.640 0.000 1.146 295 H CB 2.483 31.638 29.762 -1.011 0.000 1.859 295 H HN 0.300 nan 8.280 nan 0.000 0.548 296 P HA -0.023 nan 4.420 nan 0.000 0.228 296 P C -0.192 177.055 177.300 -0.088 0.000 1.151 296 P CA 0.906 63.847 63.100 -0.265 0.000 0.770 296 P CB 0.433 31.941 31.700 -0.321 0.000 0.786 297 N N -0.865 117.925 118.700 0.150 0.000 2.291 297 N HA 0.264 5.008 4.740 0.006 0.000 0.244 297 N C -0.448 175.036 175.510 -0.044 0.000 1.216 297 N CA -0.098 52.978 53.050 0.043 0.000 0.879 297 N CB 0.429 38.922 38.487 0.011 0.000 1.167 297 N HN 0.063 nan 8.380 nan 0.000 0.515 298 L N 0.893 122.082 121.223 -0.057 0.000 2.381 298 L HA 0.487 4.831 4.340 0.006 0.000 0.274 298 L C -0.422 176.461 176.870 0.022 0.000 0.988 298 L CA -1.125 53.659 54.840 -0.093 0.000 0.824 298 L CB 2.292 44.147 42.059 -0.340 0.000 1.263 298 L HN -0.146 nan 8.230 nan 0.000 0.410 299 V N 3.236 123.228 119.914 0.130 0.000 2.493 299 V HA -0.045 4.078 4.120 0.006 0.000 0.292 299 V C 0.489 176.659 176.094 0.127 0.000 1.016 299 V CA 0.085 62.437 62.300 0.087 0.000 1.097 299 V CB 0.836 32.680 31.823 0.034 0.000 0.947 299 V HN 0.790 nan 8.190 nan 0.000 0.479 300 Q N 3.822 123.652 119.800 0.050 0.000 2.332 300 Q HA 0.301 4.645 4.340 0.006 0.000 0.263 300 Q C -0.560 175.437 176.000 -0.004 0.000 0.979 300 Q CA -0.803 55.021 55.803 0.035 0.000 0.885 300 Q CB 1.187 29.926 28.738 0.002 0.000 1.218 300 Q HN 0.668 nan 8.270 nan 0.000 0.405 301 L N 5.259 126.458 121.223 -0.040 0.000 2.313 301 L HA 0.147 4.490 4.340 0.006 0.000 0.282 301 L C -0.238 176.583 176.870 -0.082 0.000 1.092 301 L CA 0.586 55.356 54.840 -0.116 0.000 0.831 301 L CB 0.614 42.544 42.059 -0.214 0.000 1.159 301 L HN 0.922 nan 8.230 nan 0.000 0.442 302 L N 4.613 125.812 121.223 -0.040 0.000 2.316 302 L HA 0.490 4.834 4.340 0.006 0.000 0.207 302 L C 1.039 177.910 176.870 0.001 0.000 1.070 302 L CA 0.506 55.359 54.840 0.022 0.000 0.820 302 L CB -0.181 41.916 42.059 0.063 0.000 0.992 302 L HN 0.838 nan 8.230 nan 0.000 0.466 303 G N -0.546 108.234 108.800 -0.033 0.000 2.441 303 G HA2 0.461 4.425 3.960 0.006 0.000 0.294 303 G HA3 0.461 4.425 3.960 0.006 0.000 0.294 303 G C -1.913 173.056 174.900 0.116 0.000 1.393 303 G CA 0.029 45.182 45.100 0.089 0.000 0.796 303 G HN -0.121 nan 8.290 nan 0.000 0.494 304 V N -3.474 116.570 119.914 0.216 0.000 2.888 304 V HA 0.725 4.848 4.120 0.006 0.000 0.309 304 V C -0.484 175.660 176.094 0.084 0.000 1.114 304 V CA -1.108 61.314 62.300 0.203 0.000 0.940 304 V CB 1.271 33.313 31.823 0.364 0.000 1.021 304 V HN 1.114 nan 8.190 nan 0.000 0.426 305 C N 3.223 122.564 119.300 0.068 0.000 2.239 305 C HA 0.682 5.145 4.460 0.006 0.000 0.325 305 C C 1.402 176.371 174.990 -0.035 0.000 1.231 305 C CA 0.496 59.485 59.018 -0.049 0.000 1.652 305 C CB 0.056 27.688 27.740 -0.180 0.000 2.284 305 C HN 1.106 nan 8.230 nan 0.000 0.499 306 T N 1.442 115.931 114.554 -0.109 0.000 3.003 306 T HA 0.051 4.404 4.350 0.006 0.000 0.261 306 T C 1.826 176.520 174.700 -0.011 0.000 1.003 306 T CA 0.134 62.120 62.100 -0.190 0.000 0.917 306 T CB -0.296 68.245 68.868 -0.545 0.000 1.084 306 T HN 0.733 nan 8.240 nan 0.000 0.522 307 R N 0.956 121.432 120.500 -0.039 0.000 2.120 307 R HA 0.064 4.408 4.340 0.006 0.000 0.234 307 R C 0.272 176.577 176.300 0.008 0.000 1.123 307 R CA 1.149 57.234 56.100 -0.023 0.000 0.975 307 R CB 0.141 30.409 30.300 -0.054 0.000 0.866 307 R HN 0.364 nan 8.270 nan 0.000 0.446 308 E N 0.695 120.891 120.200 -0.006 0.000 2.182 308 E HA 0.313 4.666 4.350 0.006 0.000 0.258 308 E C -2.520 174.052 176.600 -0.048 0.000 0.879 308 E CA -2.511 53.866 56.400 -0.039 0.000 0.754 308 E CB 2.254 31.889 29.700 -0.108 0.000 1.162 308 E HN 0.148 nan 8.360 nan 0.000 0.419 309 P HA 0.172 nan 4.420 nan 0.000 0.278 309 P C -2.439 174.707 177.300 -0.256 0.000 1.238 309 P CA -1.229 61.614 63.100 -0.429 0.000 0.794 309 P CB 0.233 31.644 31.700 -0.482 0.000 0.955 310 P HA 0.152 nan 4.420 nan 0.000 0.275 310 P C -0.576 176.593 177.300 -0.219 0.000 1.228 310 P CA -0.064 62.799 63.100 -0.395 0.000 0.786 310 P CB 0.493 32.089 31.700 -0.174 0.000 0.927 311 F N 0.964 120.863 119.950 -0.086 0.000 2.490 311 F HA 0.149 4.679 4.527 0.006 0.000 0.336 311 F C 0.821 176.774 175.800 0.255 0.000 1.178 311 F CA -0.180 57.776 58.000 -0.073 0.000 1.301 311 F CB 0.126 38.844 39.000 -0.471 0.000 1.175 311 F HN 0.240 nan 8.300 nan 0.000 0.593 312 Y N 1.503 121.905 120.300 0.170 0.000 2.409 312 Y HA 0.555 5.109 4.550 0.006 0.000 0.339 312 Y C -0.032 175.947 175.900 0.131 0.000 1.033 312 Y CA -1.847 56.317 58.100 0.107 0.000 1.094 312 Y CB 1.372 39.856 38.460 0.041 0.000 1.210 312 Y HN 0.272 nan 8.280 nan 0.000 0.456 313 I N 5.090 125.796 120.570 0.227 0.000 2.389 313 I HA 0.309 4.482 4.170 0.006 0.000 0.288 313 I C -0.964 175.188 176.117 0.058 0.000 0.999 313 I CA -0.656 60.726 61.300 0.137 0.000 1.129 313 I CB 1.168 39.214 38.000 0.077 0.000 1.288 313 I HN 0.281 nan 8.210 nan 0.000 0.444 314 I N 5.877 126.460 120.570 0.022 0.000 2.321 314 I HA 0.370 4.543 4.170 0.006 0.000 0.291 314 I C 0.508 176.604 176.117 -0.034 0.000 0.998 314 I CA -0.243 61.043 61.300 -0.024 0.000 1.227 314 I CB 0.987 38.913 38.000 -0.123 0.000 1.368 314 I HN 0.566 nan 8.210 nan 0.000 0.466 315 T N 1.807 116.358 114.554 -0.005 0.000 2.907 315 T HA 0.495 4.849 4.350 0.006 0.000 0.290 315 T C -0.248 174.488 174.700 0.061 0.000 1.066 315 T CA -0.963 61.133 62.100 -0.005 0.000 1.012 315 T CB 2.206 71.040 68.868 -0.057 0.000 1.184 315 T HN 0.607 nan 8.240 nan 0.000 0.522 316 E N 0.935 121.171 120.200 0.060 0.000 2.414 316 E HA 0.134 4.487 4.350 0.006 0.000 0.263 316 E C -1.175 175.502 176.600 0.128 0.000 1.000 316 E CA -0.709 55.754 56.400 0.105 0.000 0.914 316 E CB 0.301 30.041 29.700 0.067 0.000 0.948 316 E HN 0.546 nan 8.360 nan 0.000 0.444 317 F N 4.836 124.805 119.950 0.032 0.000 2.438 317 F HA 0.202 4.733 4.527 0.006 0.000 0.356 317 F C -0.291 175.525 175.800 0.026 0.000 1.099 317 F CA -0.608 57.408 58.000 0.026 0.000 1.185 317 F CB 0.790 39.812 39.000 0.037 0.000 1.115 317 F HN 0.432 nan 8.300 nan 0.000 0.526 318 M N 6.514 125.752 119.600 -0.602 0.000 2.061 318 M HA 0.117 4.601 4.480 0.006 0.000 0.346 318 M C 1.373 177.308 176.300 -0.608 0.000 1.112 318 M CA -0.263 54.794 55.300 -0.403 0.000 1.021 318 M CB 0.835 33.284 32.600 -0.252 0.000 1.530 318 M HN 0.783 nan 8.290 nan 0.000 0.437 319 T N -0.070 114.337 114.554 -0.245 0.000 2.822 319 T HA -0.179 4.174 4.350 0.006 0.000 0.270 319 T C 0.965 175.532 174.700 -0.222 0.000 1.064 319 T CA 1.559 63.587 62.100 -0.121 0.000 1.131 319 T CB -0.324 68.586 68.868 0.069 0.000 0.858 319 T HN 0.582 nan 8.240 nan 0.000 0.483 320 Y N 2.049 122.273 120.300 -0.127 0.000 2.607 320 Y HA 0.500 5.053 4.550 0.006 0.000 0.266 320 Y C 1.748 177.618 175.900 -0.049 0.000 1.178 320 Y CA -0.417 57.649 58.100 -0.058 0.000 1.226 320 Y CB -0.063 38.340 38.460 -0.096 0.000 1.144 320 Y HN 0.607 nan 8.280 nan 0.000 0.528 321 G N 1.494 110.270 108.800 -0.039 0.000 2.697 321 G HA2 -0.356 3.608 3.960 0.006 0.000 0.240 321 G HA3 -0.356 3.608 3.960 0.006 0.000 0.240 321 G C -0.223 174.673 174.900 -0.007 0.000 1.346 321 G CA -0.335 44.745 45.100 -0.033 0.000 0.887 321 G HN 0.643 nan 8.290 nan 0.000 0.569 322 N N -0.617 118.094 118.700 0.019 0.000 2.482 322 N HA 0.388 5.131 4.740 0.006 0.000 0.260 322 N C 1.328 176.894 175.510 0.092 0.000 1.236 322 N CA 0.104 53.173 53.050 0.031 0.000 0.938 322 N CB 0.959 39.462 38.487 0.028 0.000 1.128 322 N HN 1.000 nan 8.380 nan 0.000 0.448 323 L N 1.361 122.629 121.223 0.075 0.000 2.141 323 L HA 0.025 4.368 4.340 0.006 0.000 0.209 323 L C 1.691 178.673 176.870 0.187 0.000 1.094 323 L CA 1.246 56.163 54.840 0.129 0.000 0.763 323 L CB -0.913 41.182 42.059 0.060 0.000 0.908 323 L HN 0.813 nan 8.230 nan 0.000 0.437 324 L N -0.417 120.893 121.223 0.144 0.000 1.994 324 L HA -0.213 4.131 4.340 0.006 0.000 0.208 324 L C 2.085 179.047 176.870 0.154 0.000 1.071 324 L CA 2.048 56.979 54.840 0.152 0.000 0.745 324 L CB -0.938 41.203 42.059 0.137 0.000 0.892 324 L HN 0.305 nan 8.230 nan 0.000 0.431 325 D N -1.758 118.729 120.400 0.144 0.000 2.144 325 D HA -0.237 4.406 4.640 0.006 0.000 0.200 325 D C 2.019 178.411 176.300 0.154 0.000 0.978 325 D CA 1.421 55.499 54.000 0.130 0.000 0.833 325 D CB -0.353 40.516 40.800 0.114 0.000 0.961 325 D HN 0.442 nan 8.370 nan 0.000 0.470 326 Y N 1.647 122.001 120.300 0.090 0.000 2.081 326 Y HA -0.212 4.342 4.550 0.006 0.000 0.280 326 Y C 2.244 178.213 175.900 0.115 0.000 1.163 326 Y CA 1.458 59.623 58.100 0.109 0.000 1.135 326 Y CB -0.499 38.025 38.460 0.107 0.000 0.970 326 Y HN -0.088 nan 8.280 nan 0.000 0.498 327 L N -0.410 120.900 121.223 0.144 0.000 2.093 327 L HA -0.211 4.132 4.340 0.006 0.000 0.208 327 L C 2.535 179.458 176.870 0.087 0.000 1.085 327 L CA 1.465 56.380 54.840 0.125 0.000 0.755 327 L CB -0.483 41.695 42.059 0.197 0.000 0.904 327 L HN 0.135 nan 8.230 nan 0.000 0.435 328 R N 0.121 120.666 120.500 0.075 0.000 2.148 328 R HA -0.122 4.221 4.340 0.006 0.000 0.227 328 R C 1.418 177.708 176.300 -0.016 0.000 1.103 328 R CA 1.118 57.246 56.100 0.047 0.000 0.983 328 R CB -0.031 30.310 30.300 0.067 0.000 0.874 328 R HN 0.500 nan 8.270 nan 0.000 0.451 329 E N -0.332 119.839 120.200 -0.048 0.000 2.526 329 E HA 0.039 4.393 4.350 0.006 0.000 0.208 329 E C 0.506 177.023 176.600 -0.138 0.000 0.997 329 E CA -0.246 56.113 56.400 -0.069 0.000 0.961 329 E CB 0.431 30.117 29.700 -0.023 0.000 1.030 329 E HN 0.308 nan 8.360 nan 0.000 0.483 330 C N 0.723 119.883 119.300 -0.234 0.000 2.563 330 C HA 0.309 4.773 4.460 0.006 0.000 0.358 330 C C 0.666 175.542 174.990 -0.190 0.000 1.336 330 C CA -1.175 57.669 59.018 -0.291 0.000 2.454 330 C CB 0.268 27.738 27.740 -0.449 0.000 2.448 330 C HN 0.195 nan 8.230 nan 0.000 0.670 331 N N 0.912 119.532 118.700 -0.134 0.000 2.437 331 N HA 0.197 4.940 4.740 0.006 0.000 0.243 331 N C 0.979 176.422 175.510 -0.112 0.000 1.041 331 N CA -0.103 52.888 53.050 -0.099 0.000 0.940 331 N CB 0.341 38.807 38.487 -0.035 0.000 1.133 331 N HN 0.691 nan 8.380 nan 0.000 0.506 332 R N 2.107 122.483 120.500 -0.205 0.000 2.293 332 R HA -0.093 4.250 4.340 0.006 0.000 0.219 332 R C 1.264 177.519 176.300 -0.075 0.000 1.091 332 R CA 1.101 57.057 56.100 -0.240 0.000 1.004 332 R CB 0.252 30.251 30.300 -0.502 0.000 0.865 332 R HN 0.677 nan 8.270 nan 0.000 0.469 333 Q N -0.034 119.734 119.800 -0.052 0.000 2.212 333 Q HA -0.111 4.232 4.340 0.006 0.000 0.199 333 Q C 1.840 177.852 176.000 0.020 0.000 0.950 333 Q CA 0.849 56.645 55.803 -0.011 0.000 0.863 333 Q CB 0.210 28.940 28.738 -0.014 0.000 0.944 333 Q HN 0.412 nan 8.270 nan 0.000 0.465 334 E N 0.515 120.732 120.200 0.029 0.000 2.021 334 E HA -0.063 4.291 4.350 0.006 0.000 0.189 334 E C 0.142 176.784 176.600 0.069 0.000 0.980 334 E CA 0.590 57.037 56.400 0.078 0.000 0.803 334 E CB 0.473 30.238 29.700 0.108 0.000 0.766 334 E HN 0.010 nan 8.360 nan 0.000 0.449 335 V N 4.667 124.608 119.914 0.046 0.000 2.149 335 V HA 0.020 4.144 4.120 0.006 0.000 0.245 335 V C 0.014 176.175 176.094 0.112 0.000 1.349 335 V CA -0.402 61.907 62.300 0.015 0.000 1.289 335 V CB -0.915 30.961 31.823 0.089 0.000 1.401 335 V HN 0.305 nan 8.190 nan 0.000 0.501 336 N N 3.759 122.499 118.700 0.067 0.000 2.514 336 N HA 0.408 5.152 4.740 0.006 0.000 0.299 336 N C 1.415 176.973 175.510 0.081 0.000 1.292 336 N CA -0.132 52.975 53.050 0.096 0.000 0.963 336 N CB 0.646 39.169 38.487 0.060 0.000 1.124 336 N HN 0.198 nan 8.380 nan 0.000 0.580 337 A N -0.330 122.531 122.820 0.070 0.000 1.940 337 A HA -0.119 4.204 4.320 0.006 0.000 0.219 337 A C 2.157 179.787 177.584 0.077 0.000 1.176 337 A CA 2.047 54.116 52.037 0.053 0.000 0.631 337 A CB -1.091 17.935 19.000 0.043 0.000 0.814 337 A HN 0.497 nan 8.150 nan 0.000 0.446 338 V N -0.434 119.532 119.914 0.086 0.000 2.453 338 V HA -0.149 3.975 4.120 0.006 0.000 0.247 338 V C 2.333 178.554 176.094 0.212 0.000 1.048 338 V CA 2.275 64.658 62.300 0.139 0.000 1.049 338 V CB -0.290 31.584 31.823 0.085 0.000 0.672 338 V HN 0.315 nan 8.190 nan 0.000 0.457 339 V N 0.261 120.247 119.914 0.120 0.000 2.358 339 V HA -0.209 3.915 4.120 0.006 0.000 0.246 339 V C 2.460 178.601 176.094 0.077 0.000 1.047 339 V CA 2.202 64.554 62.300 0.088 0.000 1.035 339 V CB -0.579 31.151 31.823 -0.155 0.000 0.658 339 V HN 0.499 nan 8.190 nan 0.000 0.452 340 L N -0.797 120.440 121.223 0.024 0.000 2.079 340 L HA -0.204 4.139 4.340 0.006 0.000 0.210 340 L C 2.468 179.339 176.870 0.002 0.000 1.081 340 L CA 1.239 56.055 54.840 -0.041 0.000 0.752 340 L CB -0.577 41.413 42.059 -0.114 0.000 0.896 340 L HN 0.336 nan 8.230 nan 0.000 0.433 341 L N -1.098 120.192 121.223 0.112 0.000 2.093 341 L HA -0.238 4.106 4.340 0.006 0.000 0.208 341 L C 2.441 179.405 176.870 0.156 0.000 1.085 341 L CA 1.613 56.575 54.840 0.203 0.000 0.755 341 L CB -0.709 41.550 42.059 0.334 0.000 0.904 341 L HN 0.175 nan 8.230 nan 0.000 0.435 342 Y N -0.289 120.015 120.300 0.006 0.000 2.181 342 Y HA -0.255 4.298 4.550 0.005 0.000 0.288 342 Y C 2.353 178.116 175.900 -0.229 0.000 1.146 342 Y CA 1.910 59.850 58.100 -0.266 0.000 1.164 342 Y CB -0.403 37.984 38.460 -0.122 0.000 0.982 342 Y HN 0.195 nan 8.280 nan 0.000 0.515 343 M N -0.302 119.142 119.600 -0.259 0.000 2.086 343 M HA -0.200 4.284 4.480 0.006 0.000 0.261 343 M C 2.468 178.582 176.300 -0.310 0.000 1.067 343 M CA 1.875 56.973 55.300 -0.336 0.000 1.116 343 M CB -0.702 31.787 32.600 -0.185 0.000 1.348 343 M HN 0.361 nan 8.290 nan 0.000 0.407 344 A N -0.043 122.597 122.820 -0.301 0.000 1.933 344 A HA -0.138 4.185 4.320 0.006 0.000 0.218 344 A C 2.212 179.495 177.584 -0.503 0.000 1.175 344 A CA 2.180 53.942 52.037 -0.460 0.000 0.628 344 A CB -1.123 17.442 19.000 -0.726 0.000 0.814 344 A HN 0.465 nan 8.150 nan 0.000 0.444 345 T N 0.177 114.510 114.554 -0.369 0.000 2.708 345 T HA -0.189 4.165 4.350 0.006 0.000 0.266 345 T C 2.083 176.701 174.700 -0.136 0.000 1.037 345 T CA 1.799 63.810 62.100 -0.148 0.000 1.146 345 T CB -0.291 68.505 68.868 -0.120 0.000 0.865 345 T HN 0.646 nan 8.240 nan 0.000 0.435 346 Q N 0.243 119.873 119.800 -0.284 0.000 2.050 346 Q HA -0.032 4.311 4.340 0.006 0.000 0.202 346 Q C 2.398 178.264 176.000 -0.222 0.000 0.980 346 Q CA 1.335 56.976 55.803 -0.270 0.000 0.840 346 Q CB -0.412 28.078 28.738 -0.413 0.000 0.898 346 Q HN 0.509 nan 8.270 nan 0.000 0.424 347 I N 0.997 121.448 120.570 -0.199 0.000 2.226 347 I HA -0.277 3.896 4.170 0.006 0.000 0.245 347 I C 2.597 178.591 176.117 -0.206 0.000 1.100 347 I CA 1.352 62.570 61.300 -0.136 0.000 1.374 347 I CB -0.379 37.624 38.000 0.006 0.000 1.057 347 I HN 0.232 nan 8.210 nan 0.000 0.413 348 S N -0.811 114.771 115.700 -0.196 0.000 2.423 348 S HA -0.172 4.302 4.470 0.006 0.000 0.231 348 S C 2.102 176.469 174.600 -0.389 0.000 1.014 348 S CA 1.338 59.349 58.200 -0.314 0.000 0.965 348 S CB -0.438 62.726 63.200 -0.061 0.000 0.785 348 S HN 0.407 nan 8.310 nan 0.000 0.495 349 S N 1.892 117.306 115.700 -0.476 0.000 2.355 349 S HA 0.084 4.557 4.470 0.006 0.000 0.222 349 S C 2.166 176.426 174.600 -0.567 0.000 1.031 349 S CA 1.090 58.859 58.200 -0.717 0.000 0.993 349 S CB -0.906 62.026 63.200 -0.447 0.000 0.859 349 S HN 0.770 nan 8.310 nan 0.000 0.453 350 A N 1.789 124.271 122.820 -0.564 0.000 1.902 350 A HA -0.034 4.289 4.320 0.006 0.000 0.217 350 A C 2.211 179.443 177.584 -0.587 0.000 1.181 350 A CA 1.656 53.242 52.037 -0.752 0.000 0.623 350 A CB -0.546 18.177 19.000 -0.461 0.000 0.818 350 A HN 0.548 nan 8.150 nan 0.000 0.443 351 M N -0.685 118.549 119.600 -0.610 0.000 2.254 351 M HA -0.060 4.424 4.480 0.006 0.000 0.265 351 M C 1.948 177.874 176.300 -0.623 0.000 1.066 351 M CA 1.463 56.249 55.300 -0.857 0.000 1.123 351 M CB -1.311 30.261 32.600 -1.714 0.000 1.388 351 M HN 0.714 nan 8.290 nan 0.000 0.425 352 E N -0.328 119.643 120.200 -0.382 0.000 2.110 352 E HA -0.247 4.106 4.350 0.006 0.000 0.193 352 E C 2.036 178.577 176.600 -0.099 0.000 0.988 352 E CA 1.161 57.502 56.400 -0.099 0.000 0.804 352 E CB -0.170 29.497 29.700 -0.056 0.000 0.745 352 E HN 0.487 nan 8.360 nan 0.000 0.458 353 Y N 1.160 121.268 120.300 -0.321 0.000 2.163 353 Y HA -0.162 4.391 4.550 0.005 0.000 0.288 353 Y C 1.954 177.711 175.900 -0.239 0.000 1.136 353 Y CA 1.612 59.546 58.100 -0.276 0.000 1.147 353 Y CB -0.179 38.001 38.460 -0.467 0.000 0.987 353 Y HN 0.018 nan 8.280 nan 0.000 0.509 354 L N 0.156 121.220 121.223 -0.264 0.000 2.083 354 L HA -0.223 4.121 4.340 0.006 0.000 0.209 354 L C 2.529 179.338 176.870 -0.101 0.000 1.083 354 L CA 1.957 56.663 54.840 -0.225 0.000 0.752 354 L CB -0.681 41.294 42.059 -0.140 0.000 0.899 354 L HN 0.337 nan 8.230 nan 0.000 0.433 355 E N 0.905 121.079 120.200 -0.043 0.000 2.051 355 E HA -0.299 4.054 4.350 0.006 0.000 0.192 355 E C 2.253 178.841 176.600 -0.020 0.000 0.991 355 E CA 1.486 57.927 56.400 0.069 0.000 0.799 355 E CB 0.037 29.854 29.700 0.194 0.000 0.748 355 E HN 0.295 nan 8.360 nan 0.000 0.449 356 K N 0.210 120.548 120.400 -0.103 0.000 2.103 356 K HA -0.153 4.170 4.320 0.006 0.000 0.207 356 K C 1.593 178.090 176.600 -0.171 0.000 1.048 356 K CA 1.265 57.473 56.287 -0.133 0.000 0.930 356 K CB 0.150 32.541 32.500 -0.181 0.000 0.716 356 K HN -0.068 nan 8.250 nan 0.000 0.444 357 K N 0.803 121.046 120.400 -0.262 0.000 2.444 357 K HA -0.040 4.284 4.320 0.006 0.000 0.193 357 K C 0.224 176.800 176.600 -0.041 0.000 1.024 357 K CA 0.247 56.415 56.287 -0.198 0.000 1.077 357 K CB -0.311 31.995 32.500 -0.322 0.000 0.833 357 K HN 0.279 nan 8.250 nan 0.000 0.517 358 N N 0.495 119.187 118.700 -0.014 0.000 2.738 358 N HA -0.247 4.496 4.740 0.006 0.000 0.249 358 N C -1.291 174.253 175.510 0.057 0.000 1.047 358 N CA 0.223 53.289 53.050 0.026 0.000 0.707 358 N CB -1.770 36.720 38.487 0.004 0.000 0.937 358 N HN 0.219 nan 8.380 nan 0.000 0.545 359 F N 0.727 120.638 119.950 -0.066 0.000 2.402 359 F HA 0.551 5.081 4.527 0.005 0.000 0.355 359 F C 0.272 176.076 175.800 0.007 0.000 1.123 359 F CA -0.977 56.992 58.000 -0.052 0.000 1.021 359 F CB 0.646 39.577 39.000 -0.115 0.000 1.160 359 F HN 0.058 nan 8.300 nan 0.000 0.451 360 I N 6.668 127.178 120.570 -0.100 0.000 2.371 360 I HA 0.065 4.238 4.170 0.006 0.000 0.290 360 I C 1.201 177.409 176.117 0.152 0.000 1.028 360 I CA -0.223 61.124 61.300 0.078 0.000 1.345 360 I CB 1.024 39.040 38.000 0.028 0.000 1.407 360 I HN 0.731 nan 8.210 nan 0.000 0.501 361 H N 7.111 126.324 119.070 0.238 0.000 2.284 361 H HA 0.001 4.561 4.556 0.006 0.000 0.304 361 H C 1.501 176.902 175.328 0.123 0.000 1.069 361 H CA 1.692 57.900 56.048 0.267 0.000 1.327 361 H CB 0.404 30.300 29.762 0.223 0.000 1.387 361 H HN 0.620 nan 8.280 nan 0.000 0.498 362 R N -0.414 120.285 120.500 0.331 0.000 3.884 362 R HA -0.138 4.206 4.340 0.006 0.000 0.464 362 R C -0.742 175.647 176.300 0.148 0.000 0.963 362 R CA 1.359 57.520 56.100 0.101 0.000 1.408 362 R CB -1.269 28.916 30.300 -0.191 0.000 2.054 362 R HN 0.433 nan 8.270 nan 0.000 0.522 363 D N 0.365 121.014 120.400 0.415 0.000 2.760 363 D HA 0.111 4.754 4.640 0.006 0.000 0.314 363 D C -0.483 175.857 176.300 0.066 0.000 1.464 363 D CA -0.356 53.790 54.000 0.243 0.000 0.797 363 D CB 0.204 41.155 40.800 0.252 0.000 1.149 363 D HN -0.010 nan 8.370 nan 0.000 0.455 364 L N 1.863 123.022 121.223 -0.106 0.000 2.462 364 L HA 0.468 4.811 4.340 0.006 0.000 0.272 364 L C -0.156 176.708 176.870 -0.011 0.000 1.166 364 L CA 0.362 55.032 54.840 -0.282 0.000 0.880 364 L CB 0.171 42.155 42.059 -0.125 0.000 1.142 364 L HN 0.192 nan 8.230 nan 0.000 0.473 365 A N 3.793 126.587 122.820 -0.043 0.000 2.549 365 A HA 0.619 4.942 4.320 0.006 0.000 0.291 365 A C 0.452 178.059 177.584 0.039 0.000 1.034 365 A CA -0.172 51.874 52.037 0.014 0.000 0.655 365 A CB -0.189 18.489 19.000 -0.536 0.000 1.299 365 A HN 1.081 nan 8.150 nan 0.000 0.427 366 A N 0.523 123.433 122.820 0.151 0.000 1.986 366 A HA -0.171 4.152 4.320 0.006 0.000 0.220 366 A C 1.914 179.529 177.584 0.052 0.000 1.171 366 A CA 2.198 54.303 52.037 0.113 0.000 0.640 366 A CB -0.690 18.419 19.000 0.182 0.000 0.811 366 A HN 1.162 nan 8.150 nan 0.000 0.451 367 R N -1.017 119.484 120.500 0.001 0.000 2.189 367 R HA -0.005 4.338 4.340 0.006 0.000 0.223 367 R C 0.412 176.703 176.300 -0.015 0.000 1.092 367 R CA 1.429 57.516 56.100 -0.021 0.000 0.989 367 R CB -0.410 29.840 30.300 -0.084 0.000 0.876 367 R HN 0.317 nan 8.270 nan 0.000 0.457 368 N N 0.133 118.825 118.700 -0.013 0.000 2.273 368 N HA 0.131 4.874 4.740 0.006 0.000 0.231 368 N C -1.094 174.437 175.510 0.035 0.000 1.134 368 N CA -0.087 52.979 53.050 0.028 0.000 0.856 368 N CB 0.653 39.191 38.487 0.085 0.000 1.068 368 N HN 0.140 nan 8.380 nan 0.000 0.510 369 C N 1.159 120.466 119.300 0.011 0.000 2.379 369 C HA 0.563 5.027 4.460 0.006 0.000 0.323 369 C C -0.320 174.657 174.990 -0.023 0.000 1.262 369 C CA -0.794 58.220 59.018 -0.006 0.000 1.581 369 C CB 0.762 28.494 27.740 -0.014 0.000 2.221 369 C HN 0.126 nan 8.230 nan 0.000 0.497 370 L N 3.463 124.657 121.223 -0.049 0.000 2.333 370 L HA 0.753 5.096 4.340 0.006 0.000 0.269 370 L C -0.146 176.654 176.870 -0.116 0.000 1.010 370 L CA -0.366 54.428 54.840 -0.076 0.000 0.818 370 L CB 1.789 43.795 42.059 -0.089 0.000 1.306 370 L HN 0.420 nan 8.230 nan 0.000 0.430 371 V N 0.994 120.825 119.914 -0.139 0.000 2.513 371 V HA 0.906 5.029 4.120 0.006 0.000 0.299 371 V C 0.432 176.461 176.094 -0.108 0.000 1.035 371 V CA -0.481 61.686 62.300 -0.222 0.000 0.889 371 V CB 1.317 32.837 31.823 -0.506 0.000 0.988 371 V HN 0.873 nan 8.190 nan 0.000 0.440 372 G N 2.323 111.042 108.800 -0.136 0.000 3.075 372 G HA2 0.570 4.534 3.960 0.006 0.000 0.253 372 G HA3 0.570 4.534 3.960 0.006 0.000 0.253 372 G C -0.541 174.260 174.900 -0.164 0.000 1.353 372 G CA -0.692 44.401 45.100 -0.012 0.000 1.051 372 G HN 0.641 nan 8.290 nan 0.000 0.553 373 E N 0.676 120.850 120.200 -0.042 0.000 2.422 373 E HA 0.022 4.375 4.350 0.006 0.000 0.260 373 E C -0.223 176.247 176.600 -0.217 0.000 1.108 373 E CA -0.061 56.248 56.400 -0.151 0.000 0.943 373 E CB 0.304 30.018 29.700 0.023 0.000 0.961 373 E HN 0.416 nan 8.360 nan 0.000 0.443 374 N N 2.627 121.145 118.700 -0.303 0.000 2.716 374 N HA -0.220 4.523 4.740 0.006 0.000 0.250 374 N C -0.674 174.728 175.510 -0.180 0.000 1.033 374 N CA 1.145 54.020 53.050 -0.292 0.000 0.727 374 N CB -1.210 37.217 38.487 -0.099 0.000 0.950 374 N HN 0.630 nan 8.380 nan 0.000 0.541 375 H N -3.368 115.652 119.070 -0.084 0.000 2.958 375 H HA -0.199 4.361 4.556 0.006 0.000 0.274 375 H C 0.782 176.056 175.328 -0.090 0.000 1.184 375 H CA 0.868 56.886 56.048 -0.050 0.000 1.143 375 H CB -1.494 28.376 29.762 0.181 0.000 1.297 375 H HN 0.514 nan 8.280 nan 0.000 0.356 376 L N 1.069 122.260 121.223 -0.053 0.000 2.455 376 L HA 0.255 4.599 4.340 0.006 0.000 0.272 376 L C 0.140 176.895 176.870 -0.191 0.000 1.174 376 L CA 0.141 54.919 54.840 -0.104 0.000 0.869 376 L CB 0.591 42.610 42.059 -0.067 0.000 1.130 376 L HN -0.025 nan 8.230 nan 0.000 0.474 377 V N 5.782 125.553 119.914 -0.238 0.000 2.588 377 V HA 0.464 4.587 4.120 0.006 0.000 0.304 377 V C -0.474 175.522 176.094 -0.164 0.000 1.042 377 V CA -0.849 61.325 62.300 -0.210 0.000 0.877 377 V CB 2.128 33.805 31.823 -0.242 0.000 0.996 377 V HN 0.720 nan 8.190 nan 0.000 0.425 378 K N 3.172 123.503 120.400 -0.114 0.000 2.378 378 K HA 0.678 5.002 4.320 0.006 0.000 0.252 378 K C -1.224 175.354 176.600 -0.037 0.000 0.931 378 K CA -0.835 55.407 56.287 -0.076 0.000 0.794 378 K CB 2.860 35.328 32.500 -0.053 0.000 1.181 378 K HN 0.393 nan 8.250 nan 0.000 0.425 379 V N 2.210 122.114 119.914 -0.018 0.000 2.583 379 V HA 0.404 4.528 4.120 0.006 0.000 0.287 379 V C 0.169 176.381 176.094 0.197 0.000 1.051 379 V CA -0.064 62.276 62.300 0.067 0.000 1.010 379 V CB 1.071 32.919 31.823 0.042 0.000 0.988 379 V HN 0.963 nan 8.190 nan 0.000 0.478 380 A N 2.875 125.828 122.820 0.222 0.000 2.437 380 A HA 0.708 5.031 4.320 0.006 0.000 0.292 380 A C 0.024 177.637 177.584 0.047 0.000 1.173 380 A CA -0.491 51.622 52.037 0.126 0.000 0.785 380 A CB 0.875 19.874 19.000 -0.002 0.000 1.351 380 A HN 0.793 nan 8.150 nan 0.000 0.431 381 D N -0.595 119.609 120.400 -0.326 0.000 2.737 381 D HA -0.167 4.476 4.640 0.006 0.000 0.233 381 D C -0.307 175.655 176.300 -0.563 0.000 1.155 381 D CA 1.591 55.336 54.000 -0.424 0.000 0.667 381 D CB -1.695 39.008 40.800 -0.161 0.000 1.060 381 D HN 0.530 nan 8.370 nan 0.000 0.427 382 F N -1.541 118.107 119.950 -0.504 0.000 2.495 382 F HA 0.468 4.998 4.527 0.005 0.000 0.365 382 F C 1.723 177.407 175.800 -0.195 0.000 1.090 382 F CA -0.395 57.111 58.000 -0.822 0.000 1.235 382 F CB 0.622 39.308 39.000 -0.523 0.000 1.119 382 F HN 0.021 nan 8.300 nan 0.000 0.562 383 G N 2.876 111.680 108.800 0.006 0.000 2.175 383 G HA2 -0.349 3.614 3.960 0.006 0.000 0.265 383 G HA3 -0.349 3.614 3.960 0.006 0.000 0.265 383 G C 0.897 175.665 174.900 -0.220 0.000 0.979 383 G CA 0.461 45.540 45.100 -0.035 0.000 0.663 383 G HN 0.826 nan 8.290 nan 0.000 0.533 384 L N 1.176 122.181 121.223 -0.364 0.000 2.089 384 L HA -0.208 4.135 4.340 0.006 0.000 0.213 384 L C 3.123 179.617 176.870 -0.626 0.000 1.079 384 L CA 2.669 57.180 54.840 -0.548 0.000 0.758 384 L CB -0.450 41.155 42.059 -0.757 0.000 0.891 384 L HN 0.660 nan 8.230 nan 0.000 0.433 385 S N -0.791 114.601 115.700 -0.514 0.000 2.440 385 S HA -0.209 4.265 4.470 0.006 0.000 0.238 385 S C 1.755 176.259 174.600 -0.159 0.000 1.010 385 S CA 0.757 58.801 58.200 -0.259 0.000 0.972 385 S CB -0.447 62.696 63.200 -0.095 0.000 0.774 385 S HN 0.487 nan 8.310 nan 0.000 0.501 386 R N 0.355 120.740 120.500 -0.191 0.000 2.320 386 R HA 0.348 4.691 4.340 0.006 0.000 0.211 386 R C 0.862 177.098 176.300 -0.107 0.000 0.931 386 R CA 0.169 56.186 56.100 -0.138 0.000 1.071 386 R CB -0.190 30.006 30.300 -0.173 0.000 1.025 386 R HN 0.453 nan 8.270 nan 0.000 0.495 387 L N -0.156 121.002 121.223 -0.108 0.000 2.693 387 L HA 0.299 4.642 4.340 0.006 0.000 0.235 387 L C 0.026 177.018 176.870 0.202 0.000 1.127 387 L CA 0.109 54.956 54.840 0.012 0.000 0.914 387 L CB 0.338 42.345 42.059 -0.086 0.000 1.193 387 L HN 0.055 nan 8.230 nan 0.000 0.502 388 M N -1.391 118.268 119.600 0.098 0.000 2.501 388 M HA 0.295 4.778 4.480 0.006 0.000 0.293 388 M C 0.446 176.783 176.300 0.062 0.000 1.192 388 M CA -0.177 55.198 55.300 0.124 0.000 0.886 388 M CB 1.842 34.551 32.600 0.182 0.000 1.710 388 M HN -0.268 nan 8.290 nan 0.000 0.457 389 T N 0.433 115.009 114.554 0.037 0.000 2.983 389 T HA 0.209 4.562 4.350 0.006 0.000 0.250 389 T C 1.208 175.867 174.700 -0.067 0.000 1.037 389 T CA 1.007 63.089 62.100 -0.029 0.000 1.142 389 T CB 0.026 68.885 68.868 -0.015 0.000 0.876 389 T HN 0.986 nan 8.240 nan 0.000 0.455 390 G N 2.272 111.055 108.800 -0.029 0.000 2.660 390 G HA2 -0.374 3.589 3.960 0.006 0.000 0.338 390 G HA3 -0.374 3.589 3.960 0.006 0.000 0.338 390 G C 0.320 175.162 174.900 -0.096 0.000 1.336 390 G CA 0.675 45.745 45.100 -0.050 0.000 0.990 390 G HN 0.511 nan 8.290 nan 0.000 0.537 391 D N 1.069 121.399 120.400 -0.117 0.000 3.008 391 D HA 0.150 4.793 4.640 0.006 0.000 0.242 391 D C 1.918 178.096 176.300 -0.203 0.000 1.222 391 D CA 0.872 54.790 54.000 -0.137 0.000 0.883 391 D CB -0.668 40.055 40.800 -0.129 0.000 1.110 391 D HN 0.283 nan 8.370 nan 0.000 0.455 392 T N -0.222 114.144 114.554 -0.314 0.000 2.746 392 T HA -0.124 4.229 4.350 0.006 0.000 0.267 392 T C 0.337 174.692 174.700 -0.574 0.000 1.039 392 T CA 1.190 62.963 62.100 -0.545 0.000 1.142 392 T CB 0.006 68.334 68.868 -0.901 0.000 0.866 392 T HN 0.310 nan 8.240 nan 0.000 0.444 393 Y N 0.177 120.454 120.300 -0.038 0.000 2.364 393 Y HA 0.588 5.141 4.550 0.006 0.000 0.340 393 Y C 0.283 176.144 175.900 -0.064 0.000 0.975 393 Y CA -1.120 56.956 58.100 -0.039 0.000 1.089 393 Y CB 2.094 40.539 38.460 -0.025 0.000 1.192 393 Y HN -0.167 nan 8.280 nan 0.000 0.454 394 T N 0.272 114.878 114.554 0.088 0.000 2.894 394 T HA 0.573 4.927 4.350 0.006 0.000 0.309 394 T C 0.167 174.867 174.700 -0.001 0.000 1.208 394 T CA -0.121 61.959 62.100 -0.032 0.000 1.016 394 T CB 1.443 70.228 68.868 -0.138 0.000 1.192 394 T HN 0.736 nan 8.240 nan 0.000 0.491 395 A N 1.936 124.736 122.820 -0.034 0.000 2.208 395 A HA 0.229 4.552 4.320 0.006 0.000 0.209 395 A C 0.794 178.456 177.584 0.129 0.000 1.161 395 A CA 0.393 52.453 52.037 0.037 0.000 0.782 395 A CB -0.935 18.085 19.000 0.033 0.000 0.816 395 A HN 0.913 nan 8.150 nan 0.000 0.477 396 H N -0.704 118.376 119.070 0.017 0.000 2.757 396 H HA 0.377 4.936 4.556 0.006 0.000 0.370 396 H C 0.810 176.147 175.328 0.016 0.000 1.172 396 H CA -0.329 55.726 56.048 0.013 0.000 1.426 396 H CB 0.731 30.498 29.762 0.009 0.000 1.438 396 H HN 0.399 nan 8.280 nan 0.000 0.612 397 A N 1.695 124.589 122.820 0.124 0.000 2.371 397 A HA 0.480 4.804 4.320 0.006 0.000 0.257 397 A C 0.799 178.430 177.584 0.078 0.000 1.089 397 A CA 0.259 52.338 52.037 0.069 0.000 0.794 397 A CB -0.211 18.804 19.000 0.026 0.000 1.029 397 A HN 1.007 nan 8.150 nan 0.000 0.488 398 G N -0.411 108.430 108.800 0.068 0.000 2.749 398 G HA2 0.395 4.358 3.960 0.006 0.000 0.242 398 G HA3 0.395 4.358 3.960 0.006 0.000 0.242 398 G C 0.122 175.082 174.900 0.099 0.000 1.364 398 G CA -0.052 45.100 45.100 0.086 0.000 0.888 398 G HN 2.451 nan 8.290 nan 0.000 0.566 399 A N -0.601 122.299 122.820 0.133 0.000 2.430 399 A HA 0.853 5.177 4.320 0.006 0.000 0.300 399 A C 0.039 177.580 177.584 -0.072 0.000 1.124 399 A CA 0.318 52.334 52.037 -0.035 0.000 0.766 399 A CB 1.700 20.566 19.000 -0.224 0.000 1.328 399 A HN 1.138 nan 8.150 nan 0.000 0.424 400 K N 0.691 120.938 120.400 -0.255 0.000 2.227 400 K HA 0.602 4.925 4.320 0.006 0.000 0.280 400 K C -1.799 174.612 176.600 -0.315 0.000 1.041 400 K CA 0.021 56.225 56.287 -0.138 0.000 0.905 400 K CB 0.286 32.730 32.500 -0.093 0.000 1.068 400 K HN 0.476 nan 8.250 nan 0.000 0.470 401 F N 3.364 123.356 119.950 0.069 0.000 2.643 401 F HA 0.361 4.892 4.527 0.006 0.000 0.314 401 F C -2.027 173.840 175.800 0.112 0.000 1.096 401 F CA -2.121 55.942 58.000 0.106 0.000 0.953 401 F CB 1.658 40.740 39.000 0.137 0.000 1.345 401 F HN 0.434 nan 8.300 nan 0.000 0.468 402 P HA 0.342 nan 4.420 nan 0.000 0.219 402 P C 0.963 178.528 177.300 0.443 0.000 1.847 402 P CA 0.115 63.405 63.100 0.316 0.000 1.059 402 P CB 0.049 31.858 31.700 0.182 0.000 1.900 403 I N 1.186 121.956 120.570 0.333 0.000 2.121 403 I HA -0.357 3.817 4.170 0.006 0.000 0.243 403 I C 1.955 178.150 176.117 0.129 0.000 1.047 403 I CA 1.887 63.293 61.300 0.176 0.000 1.308 403 I CB -0.437 37.609 38.000 0.077 0.000 1.015 403 I HN 0.229 nan 8.210 nan 0.000 0.410 404 K N -0.682 119.821 120.400 0.171 0.000 2.504 404 K HA -0.111 4.212 4.320 0.006 0.000 0.195 404 K C 1.369 177.983 176.600 0.023 0.000 1.036 404 K CA 0.697 56.948 56.287 -0.059 0.000 0.984 404 K CB 0.037 32.405 32.500 -0.220 0.000 0.788 404 K HN 0.506 nan 8.250 nan 0.000 0.488 405 W N 1.054 122.490 121.300 0.227 0.000 3.008 405 W HA 0.118 4.784 4.660 0.009 0.000 0.355 405 W C -0.177 176.554 176.519 0.352 0.000 1.095 405 W CA -0.174 57.366 57.345 0.325 0.000 1.738 405 W CB 0.651 30.270 29.460 0.266 0.000 1.091 405 W HN -0.212 nan 8.180 nan 0.000 0.574 406 T N 1.739 116.518 114.554 0.375 0.000 2.743 406 T HA 0.478 4.831 4.350 0.006 0.000 0.293 406 T C 0.493 174.979 174.700 -0.356 0.000 0.945 406 T CA -0.256 61.923 62.100 0.132 0.000 1.030 406 T CB 1.731 70.633 68.868 0.056 0.000 0.912 406 T HN 0.002 nan 8.240 nan 0.000 0.483 407 A N 5.763 128.243 122.820 -0.568 0.000 2.520 407 A HA 0.292 4.615 4.320 0.006 0.000 0.235 407 A C -1.031 175.959 177.584 -0.990 0.000 1.065 407 A CA -1.026 50.233 52.037 -1.298 0.000 0.764 407 A CB -0.179 18.453 19.000 -0.612 0.000 1.002 407 A HN 0.516 nan 8.150 nan 0.000 0.502 408 P HA -0.249 nan 4.420 nan 0.000 0.215 408 P C 1.428 178.373 177.300 -0.591 0.000 1.163 408 P CA 1.842 64.431 63.100 -0.852 0.000 0.894 408 P CB 0.043 30.843 31.700 -1.499 0.000 0.791 409 E N -0.466 119.354 120.200 -0.634 0.000 2.204 409 E HA -0.114 4.239 4.350 0.006 0.000 0.194 409 E C 1.686 178.081 176.600 -0.341 0.000 0.989 409 E CA 1.467 57.632 56.400 -0.391 0.000 0.824 409 E CB -1.200 28.376 29.700 -0.206 0.000 0.756 409 E HN 0.165 nan 8.360 nan 0.000 0.477 410 S N 1.032 116.460 115.700 -0.453 0.000 2.387 410 S HA 0.054 4.528 4.470 0.006 0.000 0.226 410 S C 2.107 176.387 174.600 -0.533 0.000 1.026 410 S CA 0.654 58.504 58.200 -0.583 0.000 0.972 410 S CB -0.183 62.587 63.200 -0.716 0.000 0.814 410 S HN 0.202 nan 8.310 nan 0.000 0.477 411 L N 0.990 121.836 121.223 -0.629 0.000 2.093 411 L HA -0.071 4.272 4.340 0.006 0.000 0.208 411 L C 2.744 179.267 176.870 -0.578 0.000 1.085 411 L CA 1.142 55.479 54.840 -0.838 0.000 0.755 411 L CB -0.591 41.081 42.059 -0.644 0.000 0.904 411 L HN 0.319 nan 8.230 nan 0.000 0.435 412 A N -0.718 121.761 122.820 -0.567 0.000 1.898 412 A HA -0.172 4.151 4.320 0.006 0.000 0.216 412 A C 1.712 178.956 177.584 -0.566 0.000 1.181 412 A CA 1.417 53.045 52.037 -0.681 0.000 0.620 412 A CB -0.523 17.935 19.000 -0.904 0.000 0.819 412 A HN 0.494 nan 8.150 nan 0.000 0.442 413 Y N -2.504 117.705 120.300 -0.152 0.000 2.481 413 Y HA 0.219 4.773 4.550 0.006 0.000 0.247 413 Y C 0.827 176.699 175.900 -0.047 0.000 1.151 413 Y CA -0.064 57.983 58.100 -0.089 0.000 1.238 413 Y CB 0.341 38.739 38.460 -0.103 0.000 1.179 413 Y HN 0.366 nan 8.280 nan 0.000 0.524 414 N N 1.798 120.546 118.700 0.081 0.000 2.725 414 N HA -0.226 4.517 4.740 0.006 0.000 0.251 414 N C -1.220 174.308 175.510 0.030 0.000 1.031 414 N CA 0.696 53.847 53.050 0.168 0.000 0.720 414 N CB -0.903 37.736 38.487 0.253 0.000 0.930 414 N HN 0.424 nan 8.380 nan 0.000 0.543 415 K N 0.155 120.402 120.400 -0.255 0.000 2.422 415 K HA 0.534 4.858 4.320 0.006 0.000 0.251 415 K C -0.818 175.496 176.600 -0.476 0.000 0.933 415 K CA -0.564 55.639 56.287 -0.140 0.000 0.798 415 K CB 1.153 33.635 32.500 -0.029 0.000 1.238 415 K HN -0.003 nan 8.250 nan 0.000 0.428 416 F N 0.148 120.146 119.950 0.080 0.000 2.611 416 F HA 0.557 5.088 4.527 0.005 0.000 0.324 416 F C 0.483 176.320 175.800 0.062 0.000 1.061 416 F CA -0.565 57.485 58.000 0.083 0.000 0.954 416 F CB 2.187 41.250 39.000 0.105 0.000 1.301 416 F HN 0.626 nan 8.300 nan 0.000 0.482 417 S N 0.170 116.024 115.700 0.256 0.000 2.752 417 S HA 0.492 4.966 4.470 0.006 0.000 0.284 417 S C 0.163 174.886 174.600 0.205 0.000 1.189 417 S CA -0.818 57.484 58.200 0.169 0.000 0.835 417 S CB 0.918 64.176 63.200 0.095 0.000 1.192 417 S HN 0.372 nan 8.310 nan 0.000 0.506 418 I N 1.158 121.830 120.570 0.170 0.000 2.286 418 I HA -0.091 4.083 4.170 0.006 0.000 0.248 418 I C 2.193 178.421 176.117 0.186 0.000 1.115 418 I CA 1.420 62.855 61.300 0.225 0.000 1.392 418 I CB -1.274 36.834 38.000 0.180 0.000 1.065 418 I HN 0.636 nan 8.210 nan 0.000 0.418 419 K N 0.977 121.440 120.400 0.106 0.000 2.148 419 K HA -0.072 4.251 4.320 0.006 0.000 0.204 419 K C 2.186 178.885 176.600 0.165 0.000 1.050 419 K CA 1.455 57.784 56.287 0.070 0.000 0.942 419 K CB -0.514 32.013 32.500 0.045 0.000 0.724 419 K HN 0.480 nan 8.250 nan 0.000 0.446 420 S N 0.895 116.717 115.700 0.203 0.000 2.428 420 S HA -0.081 4.392 4.470 0.006 0.000 0.230 420 S C 1.448 176.291 174.600 0.405 0.000 1.014 420 S CA 0.838 59.197 58.200 0.265 0.000 0.957 420 S CB -0.059 63.284 63.200 0.239 0.000 0.784 420 S HN 0.116 nan 8.310 nan 0.000 0.499 421 D N 1.597 122.242 120.400 0.408 0.000 2.178 421 D HA 0.018 4.662 4.640 0.006 0.000 0.202 421 D C 2.041 178.703 176.300 0.603 0.000 0.974 421 D CA 0.650 54.959 54.000 0.516 0.000 0.841 421 D CB -0.329 40.816 40.800 0.574 0.000 0.953 421 D HN 0.307 nan 8.370 nan 0.000 0.478 422 V N 0.838 120.939 119.914 0.312 0.000 2.343 422 V HA -0.191 3.932 4.120 0.006 0.000 0.247 422 V C 2.190 178.498 176.094 0.356 0.000 1.051 422 V CA 1.213 63.546 62.300 0.055 0.000 1.036 422 V CB -0.426 31.227 31.823 -0.283 0.000 0.654 422 V HN 0.396 nan 8.190 nan 0.000 0.451 423 W N 1.226 122.672 121.300 0.243 0.000 2.335 423 W HA -0.242 4.421 4.660 0.005 0.000 0.311 423 W C 2.440 179.231 176.519 0.454 0.000 1.213 423 W CA 2.378 59.936 57.345 0.355 0.000 1.274 423 W CB -0.476 29.145 29.460 0.268 0.000 1.148 423 W HN 0.297 nan 8.180 nan 0.000 0.498 424 A N 0.092 123.357 122.820 0.741 0.000 1.933 424 A HA -0.232 4.091 4.320 0.006 0.000 0.218 424 A C 1.885 179.789 177.584 0.533 0.000 1.175 424 A CA 1.557 53.994 52.037 0.666 0.000 0.628 424 A CB -1.550 17.805 19.000 0.593 0.000 0.814 424 A HN 0.375 nan 8.150 nan 0.000 0.444 425 F N 1.272 121.454 119.950 0.387 0.000 2.171 425 F HA -0.023 4.509 4.527 0.007 0.000 0.300 425 F C 2.215 178.140 175.800 0.208 0.000 1.090 425 F CA 1.308 59.493 58.000 0.308 0.000 1.293 425 F CB -0.636 38.632 39.000 0.446 0.000 1.013 425 F HN 0.192 nan 8.300 nan 0.000 0.486 426 G N -0.013 108.850 108.800 0.106 0.000 2.418 426 G HA2 -0.212 3.751 3.960 0.006 0.000 0.217 426 G HA3 -0.212 3.751 3.960 0.006 0.000 0.217 426 G C 1.728 176.694 174.900 0.111 0.000 1.158 426 G CA 1.203 46.176 45.100 -0.212 0.000 0.771 426 G HN 0.331 nan 8.290 nan 0.000 0.545 427 V N 0.846 120.993 119.914 0.390 0.000 2.407 427 V HA -0.122 4.001 4.120 0.006 0.000 0.248 427 V C 2.663 178.898 176.094 0.236 0.000 1.055 427 V CA 1.524 63.991 62.300 0.277 0.000 1.049 427 V CB -0.465 31.351 31.823 -0.011 0.000 0.662 427 V HN 0.355 nan 8.190 nan 0.000 0.455 428 L N -0.138 121.205 121.223 0.201 0.000 2.042 428 L HA -0.145 4.198 4.340 0.006 0.000 0.210 428 L C 2.187 179.033 176.870 -0.039 0.000 1.076 428 L CA 1.836 56.756 54.840 0.134 0.000 0.749 428 L CB -0.657 41.429 42.059 0.046 0.000 0.893 428 L HN 0.205 nan 8.230 nan 0.000 0.432 429 L N -2.045 119.036 121.223 -0.236 0.000 2.042 429 L HA -0.264 4.080 4.340 0.006 0.000 0.210 429 L C 2.425 179.279 176.870 -0.026 0.000 1.076 429 L CA 1.866 56.567 54.840 -0.232 0.000 0.749 429 L CB -0.726 41.158 42.059 -0.291 0.000 0.893 429 L HN 0.508 nan 8.230 nan 0.000 0.432 430 W N 1.272 122.529 121.300 -0.071 0.000 2.358 430 W HA -0.189 4.471 4.660 0.001 0.000 0.303 430 W C 2.454 178.957 176.519 -0.027 0.000 1.208 430 W CA 1.603 58.944 57.345 -0.008 0.000 1.274 430 W CB 0.038 29.539 29.460 0.069 0.000 1.138 430 W HN 0.094 nan 8.180 nan 0.000 0.515 431 E N 0.034 120.419 120.200 0.310 0.000 2.085 431 E HA -0.261 4.092 4.350 0.006 0.000 0.194 431 E C 2.072 178.653 176.600 -0.033 0.000 0.994 431 E CA 1.846 58.371 56.400 0.209 0.000 0.801 431 E CB -0.490 29.395 29.700 0.308 0.000 0.743 431 E HN 0.394 nan 8.360 nan 0.000 0.453 432 I N 1.049 121.570 120.570 -0.081 0.000 2.202 432 I HA -0.218 3.956 4.170 0.006 0.000 0.242 432 I C 2.571 178.476 176.117 -0.353 0.000 1.091 432 I CA 0.837 62.027 61.300 -0.183 0.000 1.368 432 I CB -0.323 37.576 38.000 -0.167 0.000 1.058 432 I HN 0.057 nan 8.210 nan 0.000 0.410 433 A N 0.579 123.199 122.820 -0.333 0.000 2.024 433 A HA -0.201 4.122 4.320 0.006 0.000 0.220 433 A C 2.198 179.484 177.584 -0.496 0.000 1.164 433 A CA 2.247 54.046 52.037 -0.396 0.000 0.643 433 A CB -0.993 17.814 19.000 -0.321 0.000 0.806 433 A HN 0.542 nan 8.150 nan 0.000 0.451 434 T N -6.787 107.442 114.554 -0.542 0.000 3.105 434 T HA 0.261 4.614 4.350 0.006 0.000 0.253 434 T C 0.216 174.838 174.700 -0.130 0.000 1.047 434 T CA 0.127 61.962 62.100 -0.441 0.000 0.944 434 T CB -0.596 67.808 68.868 -0.774 0.000 1.016 434 T HN 0.510 nan 8.240 nan 0.000 0.544 435 Y N 1.065 121.279 120.300 -0.143 0.000 3.589 435 Y HA -0.099 4.454 4.550 0.004 0.000 0.218 435 Y C 1.381 177.265 175.900 -0.027 0.000 1.234 435 Y CA 0.834 58.891 58.100 -0.072 0.000 1.576 435 Y CB -2.028 36.388 38.460 -0.074 0.000 1.487 435 Y HN 0.756 nan 8.280 nan 0.000 0.616 436 G N -0.866 107.980 108.800 0.076 0.000 2.142 436 G HA2 -0.297 3.666 3.960 0.006 0.000 0.225 436 G HA3 -0.297 3.666 3.960 0.006 0.000 0.225 436 G C 0.234 175.236 174.900 0.169 0.000 1.015 436 G CA 0.001 45.184 45.100 0.138 0.000 0.716 436 G HN 0.408 nan 8.290 nan 0.000 0.508 437 M N 0.770 120.455 119.600 0.142 0.000 2.228 437 M HA 0.382 4.865 4.480 0.006 0.000 0.326 437 M C 0.881 177.436 176.300 0.424 0.000 1.122 437 M CA -0.004 55.435 55.300 0.232 0.000 1.161 437 M CB 0.861 33.561 32.600 0.167 0.000 1.437 437 M HN 0.149 nan 8.290 nan 0.000 0.465 438 S N 3.131 119.043 115.700 0.355 0.000 2.528 438 S HA 0.284 4.758 4.470 0.006 0.000 0.277 438 S C -2.111 172.604 174.600 0.190 0.000 1.297 438 S CA -1.133 57.244 58.200 0.295 0.000 1.052 438 S CB 0.101 63.434 63.200 0.221 0.000 0.917 438 S HN 0.410 nan 8.310 nan 0.000 0.492 439 P HA -0.006 nan 4.420 nan 0.000 0.269 439 P C -0.718 176.340 177.300 -0.404 0.000 1.217 439 P CA -0.081 62.581 63.100 -0.729 0.000 0.783 439 P CB -0.040 31.177 31.700 -0.805 0.000 0.898 440 Y N -2.290 117.597 120.300 -0.688 0.000 3.001 440 Y HA -0.172 4.381 4.550 0.005 0.000 0.207 440 Y C -1.330 174.469 175.900 -0.167 0.000 1.231 440 Y CA -0.080 57.816 58.100 -0.340 0.000 1.024 440 Y CB -2.596 35.700 38.460 -0.274 0.000 1.267 440 Y HN 0.395 nan 8.280 nan 0.000 0.501 441 P HA 0.129 nan 4.420 nan 0.000 0.263 441 P C 1.200 178.538 177.300 0.063 0.000 1.195 441 P CA 1.712 64.857 63.100 0.075 0.000 0.762 441 P CB 1.297 33.082 31.700 0.141 0.000 0.799 442 G N 3.042 111.872 108.800 0.051 0.000 2.199 442 G HA2 -0.196 3.767 3.960 0.006 0.000 0.254 442 G HA3 -0.196 3.767 3.960 0.006 0.000 0.254 442 G C 0.118 175.020 174.900 0.004 0.000 0.982 442 G CA -0.337 44.781 45.100 0.030 0.000 0.632 442 G HN 0.515 nan 8.290 nan 0.000 0.529 443 I N 2.023 122.594 120.570 0.001 0.000 2.331 443 I HA 0.317 4.491 4.170 0.006 0.000 0.292 443 I C -0.097 175.992 176.117 -0.047 0.000 0.998 443 I CA -1.135 60.139 61.300 -0.045 0.000 1.267 443 I CB 1.003 38.964 38.000 -0.064 0.000 1.386 443 I HN -0.025 nan 8.210 nan 0.000 0.476 444 D N 5.766 126.135 120.400 -0.053 0.000 2.414 444 D HA 0.094 4.737 4.640 0.006 0.000 0.242 444 D C 1.527 177.789 176.300 -0.063 0.000 1.129 444 D CA -0.127 53.849 54.000 -0.041 0.000 0.885 444 D CB 1.740 42.519 40.800 -0.035 0.000 1.198 444 D HN 0.373 nan 8.370 nan 0.000 0.437 445 L N 1.556 122.755 121.223 -0.039 0.000 2.081 445 L HA -0.251 4.092 4.340 0.006 0.000 0.212 445 L C 2.419 179.254 176.870 -0.058 0.000 1.080 445 L CA 1.408 56.219 54.840 -0.048 0.000 0.754 445 L CB -0.607 41.457 42.059 0.007 0.000 0.893 445 L HN 0.392 nan 8.230 nan 0.000 0.433 446 S N -1.010 114.666 115.700 -0.039 0.000 2.507 446 S HA -0.165 4.308 4.470 0.006 0.000 0.235 446 S C 1.643 176.216 174.600 -0.045 0.000 0.988 446 S CA 0.647 58.826 58.200 -0.035 0.000 0.944 446 S CB -0.179 63.006 63.200 -0.025 0.000 0.762 446 S HN 0.560 nan 8.310 nan 0.000 0.526 447 Q N 0.295 120.052 119.800 -0.071 0.000 2.384 447 Q HA 0.222 4.566 4.340 0.006 0.000 0.207 447 Q C 1.888 177.816 176.000 -0.119 0.000 0.904 447 Q CA 0.280 56.032 55.803 -0.086 0.000 0.933 447 Q CB -0.085 28.590 28.738 -0.103 0.000 1.077 447 Q HN 0.439 nan 8.270 nan 0.000 0.522 448 V N 0.646 120.464 119.914 -0.161 0.000 2.233 448 V HA -0.331 3.792 4.120 0.006 0.000 0.247 448 V C 1.938 177.951 176.094 -0.134 0.000 1.050 448 V CA 2.190 64.343 62.300 -0.246 0.000 1.010 448 V CB -0.691 30.910 31.823 -0.370 0.000 0.637 448 V HN 0.378 nan 8.190 nan 0.000 0.444 449 Y N 0.877 121.081 120.300 -0.161 0.000 2.081 449 Y HA -0.275 4.279 4.550 0.006 0.000 0.280 449 Y C 2.750 178.637 175.900 -0.021 0.000 1.163 449 Y CA 2.269 60.312 58.100 -0.094 0.000 1.135 449 Y CB -0.241 38.148 38.460 -0.119 0.000 0.970 449 Y HN 0.195 nan 8.280 nan 0.000 0.498 450 E N 0.390 120.621 120.200 0.051 0.000 2.070 450 E HA -0.233 4.120 4.350 0.006 0.000 0.197 450 E C 2.350 178.889 176.600 -0.102 0.000 1.004 450 E CA 1.665 58.052 56.400 -0.021 0.000 0.805 450 E CB -0.631 29.071 29.700 0.004 0.000 0.744 450 E HN 0.568 nan 8.360 nan 0.000 0.451 451 L N 0.242 121.408 121.223 -0.094 0.000 2.017 451 L HA -0.206 4.138 4.340 0.006 0.000 0.208 451 L C 2.644 179.532 176.870 0.031 0.000 1.073 451 L CA 0.899 55.701 54.840 -0.064 0.000 0.745 451 L CB -0.423 41.534 42.059 -0.170 0.000 0.894 451 L HN 0.136 nan 8.230 nan 0.000 0.432 452 L N -0.618 120.611 121.223 0.011 0.000 2.046 452 L HA -0.241 4.103 4.340 0.006 0.000 0.208 452 L C 2.590 179.441 176.870 -0.031 0.000 1.077 452 L CA 1.351 56.259 54.840 0.115 0.000 0.747 452 L CB -0.541 41.609 42.059 0.152 0.000 0.896 452 L HN 0.346 nan 8.230 nan 0.000 0.432 453 E N 0.381 120.396 120.200 -0.307 0.000 2.118 453 E HA -0.198 4.156 4.350 0.006 0.000 0.195 453 E C 1.066 177.362 176.600 -0.506 0.000 0.992 453 E CA 0.931 56.885 56.400 -0.744 0.000 0.804 453 E CB 0.294 29.652 29.700 -0.570 0.000 0.741 453 E HN 0.219 nan 8.360 nan 0.000 0.458 454 K N 0.992 121.246 120.400 -0.243 0.000 2.596 454 K HA 0.015 4.339 4.320 0.006 0.000 0.211 454 K C -0.448 176.109 176.600 -0.071 0.000 1.046 454 K CA 0.185 56.382 56.287 -0.150 0.000 1.202 454 K CB 0.343 32.793 32.500 -0.083 0.000 0.925 454 K HN 0.112 nan 8.250 nan 0.000 0.486 455 D N -0.609 119.745 120.400 -0.076 0.000 3.077 455 D HA -0.247 4.397 4.640 0.006 0.000 0.212 455 D C -0.170 176.174 176.300 0.074 0.000 1.125 455 D CA 0.823 54.827 54.000 0.007 0.000 0.970 455 D CB -1.957 38.832 40.800 -0.018 0.000 1.110 455 D HN 0.477 nan 8.370 nan 0.000 0.419 456 Y N 1.516 121.819 120.300 0.004 0.000 2.411 456 Y HA 0.360 4.911 4.550 0.002 0.000 0.333 456 Y C 0.510 176.441 175.900 0.052 0.000 1.186 456 Y CA 0.252 58.368 58.100 0.027 0.000 1.381 456 Y CB 0.545 39.013 38.460 0.012 0.000 1.273 456 Y HN -0.175 nan 8.280 nan 0.000 0.546 457 R N 5.905 125.933 120.500 -0.787 0.000 2.707 457 R HA 0.312 4.655 4.340 0.006 0.000 0.272 457 R C -0.945 174.881 176.300 -0.790 0.000 1.011 457 R CA -1.114 54.657 56.100 -0.547 0.000 0.893 457 R CB 1.828 32.059 30.300 -0.116 0.000 1.233 457 R HN 0.868 nan 8.270 nan 0.000 0.464 458 M N 2.263 121.480 119.600 -0.639 0.000 2.250 458 M HA -0.014 4.470 4.480 0.006 0.000 0.337 458 M C 1.082 177.409 176.300 0.044 0.000 1.161 458 M CA 0.878 55.932 55.300 -0.410 0.000 1.088 458 M CB 0.156 32.328 32.600 -0.714 0.000 1.639 458 M HN 0.446 nan 8.290 nan 0.000 0.447 459 E N 3.081 123.316 120.200 0.059 0.000 2.342 459 E HA 0.254 4.608 4.350 0.006 0.000 0.257 459 E C -0.345 176.239 176.600 -0.027 0.000 1.150 459 E CA -0.938 55.492 56.400 0.049 0.000 0.926 459 E CB 0.725 30.416 29.700 -0.016 0.000 1.074 459 E HN 0.547 nan 8.360 nan 0.000 0.449 460 R N 1.503 121.629 120.500 -0.622 0.000 2.480 460 R HA 0.084 4.427 4.340 0.006 0.000 0.303 460 R C -2.036 174.118 176.300 -0.243 0.000 0.985 460 R CA -1.112 54.529 56.100 -0.765 0.000 1.051 460 R CB -0.071 29.645 30.300 -0.972 0.000 0.935 460 R HN 0.416 nan 8.270 nan 0.000 0.410 461 P HA -0.048 nan 4.420 nan 0.000 0.269 461 P C -0.853 176.353 177.300 -0.158 0.000 1.215 461 P CA -0.120 62.867 63.100 -0.188 0.000 0.780 461 P CB 0.499 31.959 31.700 -0.400 0.000 0.898 462 E N 1.314 121.441 120.200 -0.121 0.000 2.465 462 E HA 0.125 4.479 4.350 0.006 0.000 0.260 462 E C 1.061 177.614 176.600 -0.078 0.000 0.980 462 E CA 0.933 57.283 56.400 -0.083 0.000 0.927 462 E CB -0.410 29.259 29.700 -0.052 0.000 0.934 462 E HN 0.762 nan 8.360 nan 0.000 0.459 463 G N 3.325 112.088 108.800 -0.061 0.000 2.179 463 G HA2 -0.330 3.634 3.960 0.006 0.000 0.260 463 G HA3 -0.330 3.634 3.960 0.006 0.000 0.260 463 G C 0.344 175.212 174.900 -0.053 0.000 0.977 463 G CA 0.144 45.218 45.100 -0.043 0.000 0.641 463 G HN 0.720 nan 8.290 nan 0.000 0.533 464 C N 4.148 123.400 119.300 -0.081 0.000 2.566 464 C HA 0.583 5.046 4.460 0.006 0.000 0.393 464 C C -0.864 174.107 174.990 -0.032 0.000 1.309 464 C CA -1.675 57.303 59.018 -0.066 0.000 1.801 464 C CB 0.093 27.785 27.740 -0.080 0.000 2.493 464 C HN 0.473 nan 8.230 nan 0.000 0.575 465 P HA 0.038 nan 4.420 nan 0.000 0.268 465 P C 0.531 177.846 177.300 0.024 0.000 1.205 465 P CA 0.532 63.636 63.100 0.006 0.000 0.771 465 P CB 0.489 32.199 31.700 0.017 0.000 0.858 466 E N 2.240 122.450 120.200 0.017 0.000 2.114 466 E HA -0.272 4.082 4.350 0.006 0.000 0.199 466 E C 1.095 177.725 176.600 0.051 0.000 1.008 466 E CA 1.662 58.089 56.400 0.045 0.000 0.810 466 E CB 0.038 29.751 29.700 0.021 0.000 0.739 466 E HN 0.216 nan 8.360 nan 0.000 0.456 467 K N -0.170 120.231 120.400 0.002 0.000 2.217 467 K HA -0.030 4.294 4.320 0.006 0.000 0.202 467 K C 1.854 178.406 176.600 -0.081 0.000 1.051 467 K CA 0.537 56.796 56.287 -0.047 0.000 0.952 467 K CB -0.210 32.250 32.500 -0.067 0.000 0.736 467 K HN 0.048 nan 8.250 nan 0.000 0.453 468 V N -0.061 119.835 119.914 -0.030 0.000 2.453 468 V HA -0.204 3.920 4.120 0.006 0.000 0.247 468 V C 1.848 177.934 176.094 -0.012 0.000 1.048 468 V CA 1.345 63.633 62.300 -0.020 0.000 1.049 468 V CB -0.487 31.383 31.823 0.079 0.000 0.672 468 V HN 0.236 nan 8.190 nan 0.000 0.457 469 Y N 1.241 121.482 120.300 -0.099 0.000 2.224 469 Y HA -0.220 4.335 4.550 0.008 0.000 0.289 469 Y C 2.546 178.348 175.900 -0.163 0.000 1.146 469 Y CA 2.041 60.068 58.100 -0.121 0.000 1.182 469 Y CB -0.188 38.230 38.460 -0.069 0.000 0.983 469 Y HN 0.406 nan 8.280 nan 0.000 0.524 470 E N -0.499 119.609 120.200 -0.154 0.000 2.058 470 E HA -0.239 4.114 4.350 0.006 0.000 0.194 470 E C 2.036 178.456 176.600 -0.301 0.000 0.997 470 E CA 1.458 57.722 56.400 -0.226 0.000 0.801 470 E CB -0.322 29.308 29.700 -0.117 0.000 0.746 470 E HN 0.396 nan 8.360 nan 0.000 0.450 471 L N 0.549 121.616 121.223 -0.261 0.000 2.046 471 L HA -0.132 4.211 4.340 0.006 0.000 0.208 471 L C 2.397 179.053 176.870 -0.356 0.000 1.077 471 L CA 1.612 56.306 54.840 -0.244 0.000 0.747 471 L CB -0.581 41.353 42.059 -0.208 0.000 0.896 471 L HN 0.329 nan 8.230 nan 0.000 0.432 472 M N -1.499 117.801 119.600 -0.500 0.000 2.065 472 M HA -0.255 4.228 4.480 0.006 0.000 0.259 472 M C 2.299 177.803 176.300 -1.327 0.000 1.069 472 M CA 1.634 56.367 55.300 -0.943 0.000 1.110 472 M CB -0.185 31.872 32.600 -0.907 0.000 1.328 472 M HN 0.128 nan 8.290 nan 0.000 0.405 473 R N -0.167 119.742 120.500 -0.985 0.000 2.120 473 R HA -0.057 4.287 4.340 0.006 0.000 0.234 473 R C 2.083 178.153 176.300 -0.383 0.000 1.123 473 R CA 1.516 57.234 56.100 -0.638 0.000 0.975 473 R CB -1.147 28.827 30.300 -0.544 0.000 0.866 473 R HN 0.476 nan 8.270 nan 0.000 0.446 474 A N 0.223 122.831 122.820 -0.353 0.000 1.930 474 A HA -0.139 4.184 4.320 0.006 0.000 0.217 474 A C 2.502 179.975 177.584 -0.185 0.000 1.175 474 A CA 1.317 53.233 52.037 -0.201 0.000 0.627 474 A CB -0.716 18.183 19.000 -0.168 0.000 0.815 474 A HN 0.378 nan 8.150 nan 0.000 0.443 475 C N -2.124 116.977 119.300 -0.330 0.000 2.432 475 C HA -0.079 4.384 4.460 0.006 0.000 0.280 475 C C 1.368 176.253 174.990 -0.175 0.000 1.353 475 C CA -0.111 58.750 59.018 -0.262 0.000 1.766 475 C CB -1.386 26.133 27.740 -0.368 0.000 1.924 475 C HN 0.809 nan 8.230 nan 0.000 0.509 476 W N 0.888 121.958 121.300 -0.382 0.000 3.269 476 W HA 0.309 4.972 4.660 0.004 0.000 0.413 476 W C 0.413 176.909 176.519 -0.039 0.000 1.057 476 W CA -0.604 56.333 57.345 -0.679 0.000 1.953 476 W CB -1.180 27.724 29.460 -0.926 0.000 1.053 476 W HN 0.361 nan 8.180 nan 0.000 0.753 477 Q N 0.261 120.222 119.800 0.269 0.000 2.337 477 Q HA -0.096 4.248 4.340 0.006 0.000 0.270 477 Q C 1.474 177.751 176.000 0.461 0.000 1.002 477 Q CA 0.052 56.034 55.803 0.297 0.000 0.888 477 Q CB 1.035 29.877 28.738 0.173 0.000 1.222 477 Q HN 0.360 nan 8.270 nan 0.000 0.400 478 W N 3.861 125.310 121.300 0.248 0.000 2.335 478 W HA -0.185 4.478 4.660 0.006 0.000 0.311 478 W C 0.367 176.962 176.519 0.127 0.000 1.213 478 W CA 1.079 58.536 57.345 0.188 0.000 1.274 478 W CB 0.252 29.765 29.460 0.089 0.000 1.148 478 W HN 0.570 nan 8.180 nan 0.000 0.498 479 N N 1.628 120.474 118.700 0.243 0.000 2.430 479 N HA 0.036 4.779 4.740 0.006 0.000 0.265 479 N C -1.411 174.139 175.510 0.066 0.000 1.100 479 N CA -1.660 51.455 53.050 0.107 0.000 0.961 479 N CB 1.174 39.755 38.487 0.158 0.000 1.075 479 N HN -0.077 nan 8.380 nan 0.000 0.478 480 P HA -0.182 nan 4.420 nan 0.000 0.217 480 P C 1.206 178.527 177.300 0.035 0.000 1.148 480 P CA 1.044 64.162 63.100 0.029 0.000 0.828 480 P CB 0.267 31.963 31.700 -0.006 0.000 0.783 481 S N -0.294 115.425 115.700 0.032 0.000 2.419 481 S HA -0.140 4.333 4.470 0.006 0.000 0.233 481 S C 1.489 176.107 174.600 0.029 0.000 1.016 481 S CA 1.378 59.594 58.200 0.027 0.000 0.974 481 S CB -0.950 62.268 63.200 0.030 0.000 0.786 481 S HN 0.030 nan 8.310 nan 0.000 0.492 482 D N 0.809 121.238 120.400 0.049 0.000 2.349 482 D HA 0.113 4.757 4.640 0.006 0.000 0.224 482 D C 0.551 176.869 176.300 0.030 0.000 1.029 482 D CA 0.251 54.279 54.000 0.046 0.000 0.879 482 D CB -0.011 40.833 40.800 0.073 0.000 0.906 482 D HN 0.486 nan 8.370 nan 0.000 0.528 483 R N 1.676 122.193 120.500 0.029 0.000 2.490 483 R HA 0.259 4.603 4.340 0.006 0.000 0.278 483 R C -2.110 174.159 176.300 -0.051 0.000 1.069 483 R CA -1.327 54.773 56.100 -0.001 0.000 1.080 483 R CB 0.492 30.807 30.300 0.025 0.000 1.030 483 R HN 0.012 nan 8.270 nan 0.000 0.491 484 P HA -0.021 nan 4.420 nan 0.000 0.272 484 P C -0.593 176.610 177.300 -0.161 0.000 1.240 484 P CA -0.286 62.755 63.100 -0.097 0.000 0.791 484 P CB 0.832 32.477 31.700 -0.092 0.000 0.978 485 S N -0.087 115.539 115.700 -0.123 0.000 2.652 485 S HA 0.255 4.729 4.470 0.006 0.000 0.270 485 S C 0.999 175.508 174.600 -0.153 0.000 1.243 485 S CA -0.410 57.704 58.200 -0.143 0.000 0.999 485 S CB 0.041 63.218 63.200 -0.038 0.000 0.973 485 S HN 0.220 nan 8.310 nan 0.000 0.544 486 F N 0.816 120.740 119.950 -0.044 0.000 2.293 486 F HA 0.098 4.628 4.527 0.005 0.000 0.300 486 F C 2.675 178.458 175.800 -0.030 0.000 1.086 486 F CA 0.897 58.838 58.000 -0.099 0.000 1.375 486 F CB -1.132 37.785 39.000 -0.139 0.000 1.045 486 F HN 0.788 nan 8.300 nan 0.000 0.516 487 A N -0.030 122.892 122.820 0.170 0.000 1.902 487 A HA -0.194 4.130 4.320 0.006 0.000 0.217 487 A C 2.160 179.817 177.584 0.123 0.000 1.181 487 A CA 1.765 53.892 52.037 0.149 0.000 0.623 487 A CB -0.677 18.383 19.000 0.099 0.000 0.818 487 A HN 0.416 nan 8.150 nan 0.000 0.443 488 E N -0.321 119.918 120.200 0.065 0.000 2.072 488 E HA -0.127 4.226 4.350 0.006 0.000 0.191 488 E C 1.891 178.517 176.600 0.043 0.000 0.985 488 E CA 1.167 57.585 56.400 0.029 0.000 0.801 488 E CB -0.288 29.406 29.700 -0.009 0.000 0.750 488 E HN 0.693 nan 8.360 nan 0.000 0.452 489 I N 0.779 121.392 120.570 0.071 0.000 2.226 489 I HA -0.297 3.877 4.170 0.006 0.000 0.245 489 I C 2.703 178.995 176.117 0.293 0.000 1.100 489 I CA 1.287 62.670 61.300 0.137 0.000 1.374 489 I CB -0.440 37.631 38.000 0.118 0.000 1.057 489 I HN 0.261 nan 8.210 nan 0.000 0.413 490 H N 0.597 119.762 119.070 0.159 0.000 2.353 490 H HA -0.245 4.314 4.556 0.006 0.000 0.300 490 H C 2.302 177.729 175.328 0.165 0.000 1.090 490 H CA 1.802 57.954 56.048 0.173 0.000 1.327 490 H CB 0.252 30.066 29.762 0.088 0.000 1.383 490 H HN 0.234 nan 8.280 nan 0.000 0.508 491 Q N 1.110 120.899 119.800 -0.017 0.000 2.084 491 Q HA -0.092 4.251 4.340 0.006 0.000 0.202 491 Q C 2.352 178.317 176.000 -0.058 0.000 0.978 491 Q CA 1.958 57.699 55.803 -0.104 0.000 0.844 491 Q CB -0.584 28.133 28.738 -0.034 0.000 0.898 491 Q HN 0.527 nan 8.270 nan 0.000 0.426 492 A N -0.681 122.116 122.820 -0.039 0.000 1.902 492 A HA -0.135 4.189 4.320 0.006 0.000 0.217 492 A C 1.906 179.417 177.584 -0.122 0.000 1.181 492 A CA 1.495 53.462 52.037 -0.118 0.000 0.623 492 A CB -0.919 17.953 19.000 -0.214 0.000 0.818 492 A HN 0.461 nan 8.150 nan 0.000 0.443 493 F N 0.249 120.226 119.950 0.046 0.000 2.186 493 F HA -0.069 4.461 4.527 0.005 0.000 0.299 493 F C 2.500 178.361 175.800 0.101 0.000 1.090 493 F CA 1.399 59.456 58.000 0.094 0.000 1.307 493 F CB -0.176 38.911 39.000 0.144 0.000 1.019 493 F HN 0.183 nan 8.300 nan 0.000 0.489 494 E N -0.121 120.181 120.200 0.171 0.000 2.085 494 E HA -0.161 4.192 4.350 0.006 0.000 0.194 494 E C 2.246 178.941 176.600 0.159 0.000 0.994 494 E CA 1.882 58.357 56.400 0.125 0.000 0.801 494 E CB -0.844 28.797 29.700 -0.099 0.000 0.743 494 E HN 0.321 nan 8.360 nan 0.000 0.453 495 T N 1.418 116.015 114.554 0.072 0.000 2.674 495 T HA -0.123 4.231 4.350 0.006 0.000 0.265 495 T C 2.087 176.826 174.700 0.066 0.000 1.039 495 T CA 1.425 63.551 62.100 0.043 0.000 1.150 495 T CB -0.197 68.668 68.868 -0.005 0.000 0.864 495 T HN 0.132 nan 8.240 nan 0.000 0.427 496 M N 0.073 119.722 119.600 0.082 0.000 2.108 496 M HA -0.038 4.446 4.480 0.006 0.000 0.261 496 M C 2.120 178.522 176.300 0.169 0.000 1.066 496 M CA 1.609 56.967 55.300 0.096 0.000 1.107 496 M CB -0.495 32.157 32.600 0.087 0.000 1.356 496 M HN 0.201 nan 8.290 nan 0.000 0.406 497 F N 1.282 121.300 119.950 0.113 0.000 2.171 497 F HA -0.210 4.320 4.527 0.005 0.000 0.300 497 F C 2.339 178.176 175.800 0.061 0.000 1.090 497 F CA 1.649 59.718 58.000 0.114 0.000 1.293 497 F CB -0.374 38.721 39.000 0.159 0.000 1.013 497 F HN 0.144 nan 8.300 nan 0.000 0.486 498 Q N 0.203 120.000 119.800 -0.006 0.000 1.967 498 Q HA -0.227 4.116 4.340 0.006 0.000 0.202 498 Q C 2.198 178.111 176.000 -0.145 0.000 0.985 498 Q CA 2.136 57.870 55.803 -0.116 0.000 0.839 498 Q CB -0.443 28.293 28.738 -0.004 0.000 0.906 498 Q HN 0.513 nan 8.270 nan 0.000 0.423 499 E N 0.343 120.501 120.200 -0.070 0.000 2.065 499 E HA -0.226 4.127 4.350 0.006 0.000 0.201 499 E C 2.087 178.633 176.600 -0.090 0.000 1.016 499 E CA 1.407 57.769 56.400 -0.063 0.000 0.818 499 E CB -0.246 29.435 29.700 -0.032 0.000 0.749 499 E HN 0.141 nan 8.360 nan 0.000 0.453 500 S N 0.027 115.670 115.700 -0.094 0.000 2.469 500 S HA -0.119 4.354 4.470 0.006 0.000 0.238 500 S C 1.973 176.466 174.600 -0.179 0.000 0.998 500 S CA 1.134 59.276 58.200 -0.097 0.000 0.957 500 S CB -0.072 63.109 63.200 -0.033 0.000 0.764 500 S HN 0.116 nan 8.310 nan 0.000 0.514 501 S N 1.620 117.135 115.700 -0.308 0.000 2.356 501 S HA 0.023 4.496 4.470 0.006 0.000 0.223 501 S C 1.090 175.579 174.600 -0.186 0.000 1.032 501 S CA 0.622 58.612 58.200 -0.350 0.000 1.005 501 S CB -0.356 62.570 63.200 -0.456 0.000 0.867 501 S HN 0.458 nan 8.310 nan 0.000 0.449 502 I N 0.000 120.485 120.570 -0.142 0.000 2.984 502 I HA 0.000 4.173 4.170 0.006 0.000 0.288 502 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 502 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494