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 2g2i_1_B DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGX XXXEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVNAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAPAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQES 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 0.000 175.926 175.900 0.044 0.000 1.272 232 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 232 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 233 D N 6.134 126.201 120.400 -0.554 0.000 2.362 233 D HA 0.123 4.952 4.640 0.316 0.000 0.232 233 D C 0.385 176.402 176.300 -0.471 0.000 1.329 233 D CA 0.149 53.850 54.000 -0.499 0.000 0.944 233 D CB 0.944 41.684 40.800 -0.101 0.000 1.471 233 D HN 0.828 nan 8.370 nan 0.000 0.533 234 K N 1.608 121.514 120.400 -0.824 0.000 2.077 234 K HA -0.203 4.307 4.320 0.316 0.000 0.213 234 K C 1.162 177.626 176.600 -0.226 0.000 1.051 234 K CA 1.432 57.483 56.287 -0.394 0.000 0.929 234 K CB -0.401 31.811 32.500 -0.480 0.000 0.715 234 K HN 0.385 nan 8.250 nan 0.000 0.451 235 W N 2.080 123.337 121.300 -0.071 0.000 2.389 235 W HA -0.045 4.842 4.660 0.379 0.000 0.267 235 W C 0.772 177.279 176.519 -0.020 0.000 1.219 235 W CA -0.228 57.099 57.345 -0.030 0.000 1.189 235 W CB -0.087 29.351 29.460 -0.037 0.000 1.129 235 W HN 0.097 nan 8.180 nan 0.000 0.581 236 E N 0.613 120.909 120.200 0.161 0.000 2.392 236 E HA 0.136 4.676 4.350 0.316 0.000 0.264 236 E C -0.274 176.382 176.600 0.093 0.000 1.024 236 E CA 0.278 56.747 56.400 0.116 0.000 0.903 236 E CB 0.840 30.592 29.700 0.087 0.000 0.963 236 E HN 0.070 nan 8.360 nan 0.000 0.432 237 M N 1.806 121.440 119.600 0.056 0.000 2.572 237 M HA 0.183 4.852 4.480 0.316 0.000 0.299 237 M C -0.773 175.540 176.300 0.023 0.000 1.205 237 M CA -0.950 54.362 55.300 0.019 0.000 0.876 237 M CB 1.965 34.491 32.600 -0.123 0.000 1.728 237 M HN 0.176 nan 8.290 nan 0.000 0.458 238 E N 2.305 122.539 120.200 0.057 0.000 2.070 238 E HA 0.094 4.634 4.350 0.316 0.000 0.282 238 E C 0.505 177.131 176.600 0.044 0.000 1.104 238 E CA 0.309 56.743 56.400 0.055 0.000 0.876 238 E CB 0.472 30.228 29.700 0.094 0.000 1.055 238 E HN 0.584 nan 8.360 nan 0.000 0.401 239 R N 3.045 123.547 120.500 0.003 0.000 2.397 239 R HA -0.089 4.441 4.340 0.316 0.000 0.213 239 R C 0.446 176.773 176.300 0.045 0.000 1.102 239 R CA 1.426 57.533 56.100 0.012 0.000 1.040 239 R CB 0.141 30.372 30.300 -0.115 0.000 0.844 239 R HN 0.500 nan 8.270 nan 0.000 0.478 240 T N -0.253 114.329 114.554 0.047 0.000 3.031 240 T HA 0.002 4.542 4.350 0.316 0.000 0.254 240 T C 0.289 175.036 174.700 0.080 0.000 1.060 240 T CA 0.681 62.810 62.100 0.048 0.000 1.135 240 T CB 0.170 69.057 68.868 0.032 0.000 0.896 240 T HN 0.250 nan 8.240 nan 0.000 0.472 241 D N 1.200 121.675 120.400 0.125 0.000 2.344 241 D HA 0.132 4.962 4.640 0.316 0.000 0.242 241 D C -0.434 176.018 176.300 0.254 0.000 1.159 241 D CA 0.237 54.361 54.000 0.206 0.000 0.859 241 D CB -0.013 40.980 40.800 0.322 0.000 0.925 241 D HN 0.264 nan 8.370 nan 0.000 0.510 242 I N 0.672 121.330 120.570 0.147 0.000 2.418 242 I HA 0.201 4.561 4.170 0.316 0.000 0.287 242 I C -0.016 176.137 176.117 0.060 0.000 1.008 242 I CA -0.440 60.924 61.300 0.108 0.000 1.104 242 I CB 1.701 39.759 38.000 0.097 0.000 1.264 242 I HN -0.311 nan 8.210 nan 0.000 0.438 243 T N 6.491 121.066 114.554 0.034 0.000 2.963 243 T HA 0.407 4.947 4.350 0.316 0.000 0.343 243 T C 0.440 175.108 174.700 -0.052 0.000 1.146 243 T CA -0.628 61.469 62.100 -0.005 0.000 1.016 243 T CB 0.503 69.371 68.868 0.001 0.000 1.046 243 T HN 0.245 nan 8.240 nan 0.000 0.496 244 M N 3.175 122.726 119.600 -0.082 0.000 2.249 244 M HA 0.321 4.991 4.480 0.316 0.000 0.340 244 M C 0.651 176.906 176.300 -0.074 0.000 1.166 244 M CA 0.539 55.770 55.300 -0.115 0.000 1.115 244 M CB 0.052 32.522 32.600 -0.217 0.000 1.606 244 M HN 0.516 nan 8.290 nan 0.000 0.448 245 K N 1.104 121.462 120.400 -0.071 0.000 2.221 245 K HA 0.357 4.867 4.320 0.316 0.000 0.294 245 K C -0.578 175.970 176.600 -0.087 0.000 0.960 245 K CA -0.758 55.411 56.287 -0.197 0.000 1.024 245 K CB 0.289 32.492 32.500 -0.494 0.000 3.406 245 K HN 0.699 nan 8.250 nan 0.000 1.152 246 H N 1.338 120.459 119.070 0.086 0.000 2.732 246 H HA 0.181 4.928 4.556 0.317 0.000 0.351 246 H C -0.298 175.004 175.328 -0.044 0.000 1.090 246 H CA -0.489 55.587 56.048 0.048 0.000 1.431 246 H CB 0.312 30.080 29.762 0.010 0.000 1.447 246 H HN 0.188 nan 8.280 nan 0.000 0.582 247 K N 2.292 122.608 120.400 -0.140 0.000 2.355 247 K HA 0.080 4.590 4.320 0.316 0.000 0.270 247 K C 0.019 176.467 176.600 -0.254 0.000 1.003 247 K CA -0.172 55.709 56.287 -0.676 0.000 0.957 247 K CB 0.449 32.513 32.500 -0.727 0.000 0.939 247 K HN 0.763 nan 8.250 nan 0.000 0.482 248 L N 1.852 122.935 121.223 -0.233 0.000 2.515 248 L HA 0.306 4.836 4.340 0.316 0.000 0.202 248 L C 1.124 177.951 176.870 -0.072 0.000 1.056 248 L CA -0.013 54.788 54.840 -0.065 0.000 0.847 248 L CB 0.434 42.510 42.059 0.029 0.000 1.131 248 L HN 0.738 nan 8.230 nan 0.000 0.484 249 G N -0.478 108.270 108.800 -0.087 0.000 2.498 249 G HA2 0.568 4.717 3.960 0.316 0.000 0.312 249 G HA3 0.568 4.717 3.960 0.316 0.000 0.312 249 G C -0.685 174.191 174.900 -0.040 0.000 1.230 249 G CA -0.124 44.948 45.100 -0.046 0.000 0.968 249 G HN 0.071 nan 8.290 nan 0.000 0.481 256 V N 3.283 123.280 119.914 0.138 0.000 2.525 256 V HA 0.465 4.774 4.120 0.316 0.000 0.299 256 V C -0.920 175.241 176.094 0.113 0.000 1.034 256 V CA -0.637 61.763 62.300 0.167 0.000 0.863 256 V CB 1.055 32.926 31.823 0.080 0.000 0.999 256 V HN 0.377 nan 8.190 nan 0.000 0.423 257 Y N 1.646 121.962 120.300 0.026 0.000 2.631 257 Y HA 0.574 5.314 4.550 0.316 0.000 0.328 257 Y C 0.425 176.360 175.900 0.059 0.000 1.118 257 Y CA -1.252 56.864 58.100 0.026 0.000 1.206 257 Y CB 1.284 39.717 38.460 -0.046 0.000 1.337 257 Y HN 0.618 nan 8.280 nan 0.000 0.515 258 E N 0.415 120.742 120.200 0.212 0.000 2.151 258 E HA 0.618 5.157 4.350 0.316 0.000 0.275 258 E C -0.731 175.843 176.600 -0.043 0.000 0.936 258 E CA -0.449 56.016 56.400 0.108 0.000 0.777 258 E CB 1.014 30.767 29.700 0.088 0.000 1.108 258 E HN 0.849 nan 8.360 nan 0.000 0.401 259 G N 1.659 110.418 108.800 -0.068 0.000 2.766 259 G HA2 0.527 4.676 3.960 0.316 0.000 0.288 259 G HA3 0.527 4.676 3.960 0.316 0.000 0.288 259 G C -1.397 173.467 174.900 -0.059 0.000 1.408 259 G CA -0.548 44.503 45.100 -0.082 0.000 0.852 259 G HN 0.397 nan 8.290 nan 0.000 0.487 260 V N 0.042 119.949 119.914 -0.012 0.000 2.487 260 V HA 0.434 4.744 4.120 0.316 0.000 0.298 260 V C -1.175 175.027 176.094 0.181 0.000 1.028 260 V CA -0.759 61.575 62.300 0.057 0.000 0.860 260 V CB 1.960 33.791 31.823 0.012 0.000 0.991 260 V HN 0.698 nan 8.190 nan 0.000 0.427 261 W N 5.302 126.615 121.300 0.022 0.000 2.360 261 W HA 0.417 5.178 4.660 0.168 0.000 0.344 261 W C 1.093 177.635 176.519 0.038 0.000 1.025 261 W CA -1.548 55.829 57.345 0.054 0.000 1.480 261 W CB 0.518 30.044 29.460 0.111 0.000 1.350 261 W HN 0.705 nan 8.180 nan 0.000 0.382 262 K N 3.462 124.005 120.400 0.239 0.000 2.127 262 K HA -0.287 4.222 4.320 0.316 0.000 0.208 262 K C 1.889 178.403 176.600 -0.143 0.000 1.047 262 K CA 1.861 58.174 56.287 0.042 0.000 0.927 262 K CB 0.154 32.689 32.500 0.058 0.000 0.716 262 K HN 0.397 nan 8.250 nan 0.000 0.450 263 K N 0.141 120.353 120.400 -0.314 0.000 2.015 263 K HA -0.199 4.311 4.320 0.316 0.000 0.220 263 K C 0.945 177.076 176.600 -0.782 0.000 1.055 263 K CA 1.929 57.809 56.287 -0.679 0.000 0.951 263 K CB -0.188 31.644 32.500 -1.112 0.000 0.725 263 K HN 0.240 nan 8.250 nan 0.000 0.449 264 Y N 0.435 120.431 120.300 -0.507 0.000 2.781 264 Y HA 0.219 4.845 4.550 0.126 0.000 0.326 264 Y C -0.079 175.695 175.900 -0.210 0.000 1.019 264 Y CA -0.599 57.297 58.100 -0.339 0.000 1.372 264 Y CB 0.285 38.500 38.460 -0.408 0.000 1.260 264 Y HN -0.060 nan 8.280 nan 0.000 0.546 265 S N 1.478 117.141 115.700 -0.061 0.000 3.268 265 S HA -0.245 4.414 4.470 0.316 0.000 0.347 265 S C -0.100 174.511 174.600 0.020 0.000 0.925 265 S CA 0.562 58.754 58.200 -0.014 0.000 1.286 265 S CB -1.088 62.101 63.200 -0.017 0.000 0.890 265 S HN 0.581 nan 8.310 nan 0.000 0.495 266 L N 0.553 121.810 121.223 0.057 0.000 2.330 266 L HA 0.551 5.081 4.340 0.316 0.000 0.271 266 L C 0.084 177.023 176.870 0.116 0.000 1.013 266 L CA -0.562 54.333 54.840 0.091 0.000 0.816 266 L CB 1.890 44.020 42.059 0.120 0.000 1.287 266 L HN 0.143 nan 8.230 nan 0.000 0.435 267 T N 3.609 118.203 114.554 0.067 0.000 2.743 267 T HA 0.491 5.031 4.350 0.316 0.000 0.293 267 T C -0.272 174.486 174.700 0.097 0.000 0.945 267 T CA -0.362 61.733 62.100 -0.009 0.000 1.030 267 T CB 0.982 69.741 68.868 -0.181 0.000 0.912 267 T HN 0.467 nan 8.240 nan 0.000 0.483 268 V N 0.447 120.425 119.914 0.108 0.000 3.126 268 V HA 1.019 5.329 4.120 0.316 0.000 0.314 268 V C -0.455 175.767 176.094 0.214 0.000 1.138 268 V CA -1.672 60.748 62.300 0.200 0.000 1.034 268 V CB 1.716 33.651 31.823 0.187 0.000 1.075 268 V HN 0.887 nan 8.190 nan 0.000 0.442 269 A N 1.463 124.436 122.820 0.255 0.000 2.258 269 A HA 0.780 5.289 4.320 0.316 0.000 0.316 269 A C -0.534 177.119 177.584 0.116 0.000 1.279 269 A CA -0.576 51.612 52.037 0.252 0.000 0.876 269 A CB 0.875 20.014 19.000 0.230 0.000 1.170 269 A HN 1.214 nan 8.150 nan 0.000 0.520 270 V N 3.348 123.306 119.914 0.072 0.000 2.350 270 V HA 0.277 4.587 4.120 0.316 0.000 0.276 270 V C 0.367 176.491 176.094 0.050 0.000 1.028 270 V CA -0.479 61.802 62.300 -0.031 0.000 0.860 270 V CB 1.091 32.756 31.823 -0.263 0.000 0.990 270 V HN 0.875 nan 8.190 nan 0.000 0.453 271 K N 3.017 123.479 120.400 0.105 0.000 2.248 271 K HA 0.424 4.933 4.320 0.316 0.000 0.281 271 K C -0.013 176.785 176.600 0.331 0.000 1.054 271 K CA -0.173 56.239 56.287 0.208 0.000 0.903 271 K CB 0.998 33.605 32.500 0.179 0.000 1.077 271 K HN 0.730 nan 8.250 nan 0.000 0.474 272 T N 3.655 118.394 114.554 0.309 0.000 2.922 272 T HA 0.215 4.754 4.350 0.316 0.000 0.285 272 T C -0.827 173.982 174.700 0.182 0.000 1.005 272 T CA -0.631 61.642 62.100 0.289 0.000 1.061 272 T CB 0.545 69.533 68.868 0.200 0.000 1.007 272 T HN 0.311 nan 8.240 nan 0.000 0.502 273 L N 6.006 127.222 121.223 -0.011 0.000 2.334 273 L HA 0.268 4.798 4.340 0.316 0.000 0.286 273 L C 1.502 178.307 176.870 -0.108 0.000 1.108 273 L CA 0.027 54.641 54.840 -0.377 0.000 0.875 273 L CB -0.557 41.266 42.059 -0.393 0.000 1.246 273 L HN 0.730 nan 8.230 nan 0.000 0.439 274 K N 3.985 124.341 120.400 -0.073 0.000 1.987 274 K HA -0.256 4.254 4.320 0.316 0.000 0.232 274 K C 0.045 176.644 176.600 -0.002 0.000 1.034 274 K CA 2.065 58.354 56.287 0.003 0.000 1.013 274 K CB -0.257 32.253 32.500 0.017 0.000 0.736 274 K HN 0.706 nan 8.250 nan 0.000 0.446 275 E N 0.938 121.122 120.200 -0.027 0.000 2.933 275 E HA 0.115 4.655 4.350 0.316 0.000 0.372 275 E C -1.944 174.651 176.600 -0.008 0.000 1.011 275 E CA -0.231 56.169 56.400 -0.000 0.000 0.704 275 E CB -0.139 29.572 29.700 0.018 0.000 1.423 275 E HN 0.187 nan 8.360 nan 0.000 0.420 276 D N 3.338 123.732 120.400 -0.010 0.000 5.290 276 D HA -0.097 4.733 4.640 0.316 0.000 0.213 276 D C -0.019 176.277 176.300 -0.007 0.000 1.366 276 D CA 2.464 56.453 54.000 -0.018 0.000 0.836 276 D CB 0.176 40.977 40.800 0.003 0.000 1.333 276 D HN 0.603 nan 8.370 nan 0.000 0.758 277 T N 0.245 114.791 114.554 -0.013 0.000 5.193 277 T HA -0.031 4.509 4.350 0.316 0.000 0.312 277 T C -0.075 174.620 174.700 -0.008 0.000 0.999 277 T CA -0.515 61.582 62.100 -0.006 0.000 0.458 277 T CB -0.156 68.714 68.868 0.002 0.000 0.662 277 T HN 0.202 nan 8.240 nan 0.000 0.419 278 M N 1.600 121.187 119.600 -0.022 0.000 2.719 278 M HA 0.500 5.169 4.480 0.316 0.000 0.291 278 M C -0.036 176.237 176.300 -0.045 0.000 1.264 278 M CA -0.751 54.534 55.300 -0.024 0.000 0.811 278 M CB 1.812 34.395 32.600 -0.027 0.000 1.756 278 M HN 0.267 nan 8.290 nan 0.000 0.464 279 E N -0.157 120.028 120.200 -0.026 0.000 2.447 279 E HA 0.270 4.809 4.350 0.316 0.000 0.259 279 E C -0.462 176.081 176.600 -0.095 0.000 1.196 279 E CA -0.450 55.934 56.400 -0.026 0.000 0.995 279 E CB 0.626 30.346 29.700 0.034 0.000 0.974 279 E HN 0.350 nan 8.360 nan 0.000 0.465 280 V N -0.022 119.838 119.914 -0.090 0.000 3.914 280 V HA -0.066 4.244 4.120 0.316 0.000 0.187 280 V C 1.855 177.903 176.094 -0.077 0.000 1.258 280 V CA 0.252 62.434 62.300 -0.196 0.000 1.298 280 V CB -0.316 31.369 31.823 -0.229 0.000 1.453 280 V HN 0.673 nan 8.190 nan 0.000 0.553 281 E N 0.508 120.684 120.200 -0.040 0.000 2.150 281 E HA -0.185 4.355 4.350 0.316 0.000 0.193 281 E C 2.017 178.643 176.600 0.043 0.000 0.985 281 E CA 0.876 57.278 56.400 0.004 0.000 0.814 281 E CB 0.096 29.794 29.700 -0.002 0.000 0.752 281 E HN 0.451 nan 8.360 nan 0.000 0.466 282 E N 0.262 120.495 120.200 0.054 0.000 2.208 282 E HA -0.130 4.409 4.350 0.316 0.000 0.193 282 E C 1.815 178.465 176.600 0.084 0.000 0.988 282 E CA 0.178 56.614 56.400 0.059 0.000 0.828 282 E CB -0.111 29.624 29.700 0.058 0.000 0.763 282 E HN 0.167 nan 8.360 nan 0.000 0.478 283 F N 1.184 121.113 119.950 -0.034 0.000 2.069 283 F HA -0.251 4.464 4.527 0.314 0.000 0.298 283 F C 1.949 177.743 175.800 -0.010 0.000 1.113 283 F CA 1.272 59.258 58.000 -0.023 0.000 1.214 283 F CB -0.340 38.627 39.000 -0.055 0.000 0.978 283 F HN -0.002 nan 8.300 nan 0.000 0.474 284 L N 0.813 122.089 121.223 0.090 0.000 2.353 284 L HA -0.168 4.361 4.340 0.316 0.000 0.220 284 L C 2.175 178.996 176.870 -0.082 0.000 1.133 284 L CA 1.352 56.180 54.840 -0.021 0.000 0.798 284 L CB -1.002 41.103 42.059 0.077 0.000 0.922 284 L HN 0.108 nan 8.230 nan 0.000 0.445 285 K N -0.399 119.969 120.400 -0.053 0.000 2.211 285 K HA -0.243 4.267 4.320 0.316 0.000 0.204 285 K C 1.991 178.552 176.600 -0.065 0.000 1.047 285 K CA 1.291 57.553 56.287 -0.042 0.000 0.935 285 K CB -0.012 32.482 32.500 -0.010 0.000 0.728 285 K HN 0.458 nan 8.250 nan 0.000 0.452 286 E N 0.659 120.786 120.200 -0.121 0.000 2.047 286 E HA -0.152 4.388 4.350 0.316 0.000 0.191 286 E C 1.830 178.366 176.600 -0.107 0.000 0.987 286 E CA 0.976 57.317 56.400 -0.098 0.000 0.799 286 E CB -0.020 29.573 29.700 -0.179 0.000 0.752 286 E HN 0.285 nan 8.360 nan 0.000 0.449 287 A N 0.839 123.554 122.820 -0.175 0.000 2.067 287 A HA 0.010 4.520 4.320 0.316 0.000 0.219 287 A C 2.225 179.686 177.584 -0.204 0.000 1.158 287 A CA 1.375 53.297 52.037 -0.190 0.000 0.661 287 A CB -0.468 18.425 19.000 -0.179 0.000 0.801 287 A HN 0.407 nan 8.150 nan 0.000 0.452 288 A N -0.265 122.475 122.820 -0.134 0.000 1.855 288 A HA 0.006 4.516 4.320 0.316 0.000 0.215 288 A C 2.187 179.716 177.584 -0.092 0.000 1.191 288 A CA 1.744 53.719 52.037 -0.103 0.000 0.613 288 A CB -0.990 17.980 19.000 -0.049 0.000 0.829 288 A HN 0.398 nan 8.150 nan 0.000 0.442 289 V N 0.193 120.076 119.914 -0.051 0.000 2.287 289 V HA -0.355 3.955 4.120 0.316 0.000 0.248 289 V C 2.641 178.641 176.094 -0.157 0.000 1.053 289 V CA 2.317 64.622 62.300 0.008 0.000 1.027 289 V CB -0.895 30.955 31.823 0.045 0.000 0.646 289 V HN 0.559 nan 8.190 nan 0.000 0.447 290 M N -0.552 118.904 119.600 -0.239 0.000 2.267 290 M HA -0.227 4.442 4.480 0.316 0.000 0.263 290 M C 2.193 178.270 176.300 -0.372 0.000 1.063 290 M CA 1.756 56.853 55.300 -0.338 0.000 1.090 290 M CB -0.521 31.936 32.600 -0.239 0.000 1.392 290 M HN 0.315 nan 8.290 nan 0.000 0.422 291 K N 0.177 120.331 120.400 -0.410 0.000 2.217 291 K HA -0.096 4.414 4.320 0.316 0.000 0.202 291 K C 1.068 177.583 176.600 -0.142 0.000 1.051 291 K CA 0.849 56.863 56.287 -0.455 0.000 0.952 291 K CB -0.014 32.168 32.500 -0.530 0.000 0.736 291 K HN 0.439 nan 8.250 nan 0.000 0.453 292 E N 1.099 121.228 120.200 -0.119 0.000 2.403 292 E HA 0.089 4.629 4.350 0.316 0.000 0.188 292 E C -0.007 176.490 176.600 -0.171 0.000 1.056 292 E CA 0.026 56.398 56.400 -0.047 0.000 0.892 292 E CB -0.027 29.733 29.700 0.100 0.000 1.049 292 E HN 0.365 nan 8.360 nan 0.000 0.465 293 I N -2.773 117.669 120.570 -0.213 0.000 2.802 293 I HA 0.538 4.898 4.170 0.316 0.000 0.298 293 I C -1.089 174.982 176.117 -0.077 0.000 1.176 293 I CA -1.172 60.017 61.300 -0.185 0.000 1.025 293 I CB 2.302 40.049 38.000 -0.422 0.000 1.243 293 I HN -0.286 nan 8.210 nan 0.000 0.424 294 K N 3.818 124.222 120.400 0.007 0.000 2.525 294 K HA 0.542 5.052 4.320 0.316 0.000 0.254 294 K C -1.889 174.585 176.600 -0.210 0.000 0.934 294 K CA -0.570 55.682 56.287 -0.058 0.000 0.802 294 K CB 1.778 34.272 32.500 -0.010 0.000 1.295 294 K HN 0.917 nan 8.250 nan 0.000 0.433 295 H N 3.821 122.709 119.070 -0.303 0.000 3.043 295 H HA 0.148 4.893 4.556 0.315 0.000 0.317 295 H C -2.598 172.611 175.328 -0.198 0.000 1.321 295 H CA -1.017 54.796 56.048 -0.391 0.000 1.243 295 H CB 2.192 31.571 29.762 -0.639 0.000 1.924 295 H HN 0.415 nan 8.280 nan 0.000 0.527 296 P HA 0.008 nan 4.420 nan 0.000 0.226 296 P C -0.093 177.317 177.300 0.183 0.000 1.153 296 P CA 0.880 64.030 63.100 0.084 0.000 0.777 296 P CB 0.438 32.111 31.700 -0.046 0.000 0.794 297 N N -0.623 118.300 118.700 0.372 0.000 2.275 297 N HA 0.259 5.188 4.740 0.316 0.000 0.236 297 N C -0.301 175.158 175.510 -0.085 0.000 1.154 297 N CA -0.187 52.877 53.050 0.023 0.000 0.866 297 N CB 0.326 38.773 38.487 -0.066 0.000 1.093 297 N HN 0.086 nan 8.380 nan 0.000 0.515 298 L N 0.930 122.147 121.223 -0.010 0.000 2.408 298 L HA 0.464 4.994 4.340 0.316 0.000 0.268 298 L C -0.273 176.657 176.870 0.099 0.000 0.986 298 L CA -1.108 53.768 54.840 0.061 0.000 0.820 298 L CB 2.553 44.608 42.059 -0.006 0.000 1.303 298 L HN -0.160 nan 8.230 nan 0.000 0.411 299 V N 2.394 122.397 119.914 0.149 0.000 2.540 299 V HA -0.043 4.266 4.120 0.316 0.000 0.297 299 V C 0.354 176.522 176.094 0.124 0.000 1.024 299 V CA 0.049 62.408 62.300 0.099 0.000 1.105 299 V CB 0.928 32.777 31.823 0.044 0.000 0.938 299 V HN 0.683 nan 8.190 nan 0.000 0.482 300 Q N 3.623 123.474 119.800 0.085 0.000 2.296 300 Q HA 0.340 4.870 4.340 0.316 0.000 0.262 300 Q C -0.695 175.358 176.000 0.089 0.000 0.981 300 Q CA -0.229 55.624 55.803 0.083 0.000 0.905 300 Q CB 1.192 29.988 28.738 0.095 0.000 1.186 300 Q HN 0.640 nan 8.270 nan 0.000 0.399 301 L N 4.745 125.994 121.223 0.044 0.000 2.367 301 L HA 0.231 4.761 4.340 0.316 0.000 0.275 301 L C -0.493 176.473 176.870 0.159 0.000 1.129 301 L CA 0.692 55.530 54.840 -0.004 0.000 0.839 301 L CB 0.475 42.385 42.059 -0.249 0.000 1.133 301 L HN 0.918 nan 8.230 nan 0.000 0.453 302 L N 4.960 126.286 121.223 0.172 0.000 2.766 302 L HA 0.569 5.099 4.340 0.316 0.000 0.242 302 L C 0.822 177.840 176.870 0.247 0.000 1.136 302 L CA 0.309 55.312 54.840 0.271 0.000 0.933 302 L CB -0.183 41.984 42.059 0.181 0.000 1.241 302 L HN 0.944 nan 8.230 nan 0.000 0.522 303 G N 0.162 109.099 108.800 0.228 0.000 2.357 303 G HA2 0.275 4.425 3.960 0.316 0.000 0.289 303 G HA3 0.275 4.425 3.960 0.316 0.000 0.289 303 G C -1.521 173.432 174.900 0.088 0.000 1.302 303 G CA -0.186 45.063 45.100 0.247 0.000 0.936 303 G HN -0.002 nan 8.290 nan 0.000 0.513 304 V N -4.641 115.336 119.914 0.105 0.000 3.206 304 V HA 0.816 5.126 4.120 0.316 0.000 0.305 304 V C -0.309 175.843 176.094 0.096 0.000 1.257 304 V CA -0.634 61.732 62.300 0.110 0.000 1.057 304 V CB 1.621 33.517 31.823 0.122 0.000 1.075 304 V HN 1.610 nan 8.190 nan 0.000 0.443 305 C N 1.395 120.764 119.300 0.114 0.000 3.465 305 C HA 0.453 5.103 4.460 0.316 0.000 0.193 305 C C 1.719 176.726 174.990 0.029 0.000 1.515 305 C CA 0.451 59.474 59.018 0.008 0.000 1.340 305 C CB -0.612 27.059 27.740 -0.115 0.000 1.928 305 C HN 1.146 nan 8.230 nan 0.000 0.510 306 T N -1.532 113.105 114.554 0.138 0.000 3.023 306 T HA -0.018 4.522 4.350 0.316 0.000 0.266 306 T C 1.705 176.580 174.700 0.292 0.000 1.093 306 T CA 0.688 62.961 62.100 0.288 0.000 1.129 306 T CB 0.193 69.195 68.868 0.222 0.000 0.899 306 T HN 0.610 nan 8.240 nan 0.000 0.491 307 R N 1.569 122.128 120.500 0.098 0.000 2.213 307 R HA 0.093 4.623 4.340 0.316 0.000 0.198 307 R C 1.025 177.298 176.300 -0.044 0.000 1.047 307 R CA 0.921 57.056 56.100 0.059 0.000 0.951 307 R CB -0.562 29.745 30.300 0.011 0.000 0.730 307 R HN 0.407 nan 8.270 nan 0.000 0.493 308 E N 1.726 121.815 120.200 -0.185 0.000 2.570 308 E HA 0.020 4.559 4.350 0.316 0.000 0.263 308 E C -2.208 173.914 176.600 -0.795 0.000 1.390 308 E CA -0.329 55.881 56.400 -0.315 0.000 1.115 308 E CB -0.249 29.299 29.700 -0.254 0.000 0.970 308 E HN 0.274 nan 8.360 nan 0.000 0.545 309 P HA 0.407 nan 4.420 nan 0.000 0.313 309 P C -2.636 174.328 177.300 -0.560 0.000 1.452 309 P CA -1.862 60.631 63.100 -1.011 0.000 1.129 309 P CB 1.306 32.719 31.700 -0.479 0.000 1.417 310 P HA 0.353 nan 4.420 nan 0.000 0.272 310 P C -0.885 175.901 177.300 -0.857 0.000 1.240 310 P CA 0.083 62.880 63.100 -0.505 0.000 0.791 310 P CB 0.188 31.788 31.700 -0.168 0.000 0.978 311 F N -0.221 119.565 119.950 -0.273 0.000 2.432 311 F HA 0.522 5.237 4.527 0.314 0.000 0.329 311 F C 0.222 176.073 175.800 0.085 0.000 1.076 311 F CA -0.433 57.442 58.000 -0.210 0.000 1.018 311 F CB 0.782 39.697 39.000 -0.142 0.000 1.201 311 F HN 0.230 nan 8.300 nan 0.000 0.489 312 Y N 1.113 121.551 120.300 0.229 0.000 2.576 312 Y HA 0.684 5.419 4.550 0.309 0.000 0.346 312 Y C -0.460 175.581 175.900 0.234 0.000 1.018 312 Y CA -1.376 56.848 58.100 0.206 0.000 1.050 312 Y CB 2.736 41.236 38.460 0.066 0.000 1.280 312 Y HN 0.250 nan 8.280 nan 0.000 0.474 313 I N 4.011 124.788 120.570 0.345 0.000 2.521 313 I HA 0.288 4.647 4.170 0.316 0.000 0.277 313 I C -1.035 175.133 176.117 0.084 0.000 1.054 313 I CA -0.302 61.091 61.300 0.156 0.000 1.117 313 I CB 1.148 39.173 38.000 0.042 0.000 1.217 313 I HN 0.410 nan 8.210 nan 0.000 0.469 314 I N 5.745 126.344 120.570 0.047 0.000 2.337 314 I HA 0.214 4.574 4.170 0.316 0.000 0.291 314 I C 0.615 176.748 176.117 0.027 0.000 1.046 314 I CA 0.114 61.417 61.300 0.005 0.000 1.324 314 I CB 1.072 39.017 38.000 -0.091 0.000 1.409 314 I HN 0.532 nan 8.210 nan 0.000 0.494 315 T N 1.762 116.353 114.554 0.062 0.000 2.907 315 T HA 0.414 4.954 4.350 0.316 0.000 0.292 315 T C -0.279 174.500 174.700 0.131 0.000 1.043 315 T CA -1.077 61.073 62.100 0.084 0.000 1.003 315 T CB 1.625 70.529 68.868 0.060 0.000 1.084 315 T HN 0.649 nan 8.240 nan 0.000 0.483 316 E N 1.191 121.476 120.200 0.141 0.000 2.458 316 E HA 0.112 4.652 4.350 0.316 0.000 0.264 316 E C -1.145 175.566 176.600 0.185 0.000 1.097 316 E CA -0.633 55.870 56.400 0.172 0.000 0.973 316 E CB 0.270 30.052 29.700 0.136 0.000 0.963 316 E HN 0.558 nan 8.360 nan 0.000 0.451 317 F N 2.366 122.348 119.950 0.053 0.000 2.420 317 F HA 0.278 4.992 4.527 0.312 0.000 0.342 317 F C -0.326 175.482 175.800 0.013 0.000 1.113 317 F CA -1.106 56.912 58.000 0.031 0.000 1.059 317 F CB 1.245 40.266 39.000 0.035 0.000 1.128 317 F HN 0.353 nan 8.300 nan 0.000 0.475 318 M N 6.367 125.666 119.600 -0.502 0.000 2.152 318 M HA 0.111 4.781 4.480 0.316 0.000 0.354 318 M C 1.407 177.396 176.300 -0.518 0.000 1.173 318 M CA -0.176 54.925 55.300 -0.333 0.000 1.110 318 M CB 0.430 32.877 32.600 -0.255 0.000 1.366 318 M HN 0.821 nan 8.290 nan 0.000 0.415 319 T N -0.463 113.973 114.554 -0.197 0.000 2.751 319 T HA -0.230 4.310 4.350 0.316 0.000 0.268 319 T C 1.056 175.535 174.700 -0.369 0.000 1.045 319 T CA 1.734 63.753 62.100 -0.135 0.000 1.142 319 T CB -0.511 68.231 68.868 -0.210 0.000 0.851 319 T HN 0.621 nan 8.240 nan 0.000 0.474 320 Y N 2.169 122.439 120.300 -0.050 0.000 2.532 320 Y HA 0.467 5.207 4.550 0.317 0.000 0.283 320 Y C 1.890 177.783 175.900 -0.012 0.000 1.181 320 Y CA -0.236 57.870 58.100 0.010 0.000 1.256 320 Y CB -0.216 38.253 38.460 0.014 0.000 1.112 320 Y HN 0.640 nan 8.280 nan 0.000 0.521 321 G N 1.653 110.425 108.800 -0.047 0.000 2.641 321 G HA2 -0.377 3.772 3.960 0.316 0.000 0.254 321 G HA3 -0.377 3.772 3.960 0.316 0.000 0.254 321 G C -0.344 174.541 174.900 -0.026 0.000 1.315 321 G CA -0.216 44.852 45.100 -0.054 0.000 0.907 321 G HN 0.635 nan 8.290 nan 0.000 0.572 322 N N -0.307 118.388 118.700 -0.009 0.000 2.530 322 N HA 0.405 5.335 4.740 0.316 0.000 0.273 322 N C 1.305 176.844 175.510 0.047 0.000 1.173 322 N CA 0.003 53.047 53.050 -0.011 0.000 0.967 322 N CB 1.249 39.719 38.487 -0.027 0.000 1.109 322 N HN 0.940 nan 8.380 nan 0.000 0.453 323 L N 1.810 123.042 121.223 0.015 0.000 2.197 323 L HA -0.132 4.398 4.340 0.316 0.000 0.215 323 L C 1.583 178.516 176.870 0.106 0.000 1.095 323 L CA 1.389 56.259 54.840 0.051 0.000 0.764 323 L CB -0.855 41.198 42.059 -0.009 0.000 0.897 323 L HN 0.850 nan 8.230 nan 0.000 0.436 324 L N -0.718 120.549 121.223 0.073 0.000 1.988 324 L HA -0.184 4.346 4.340 0.316 0.000 0.207 324 L C 2.132 179.064 176.870 0.104 0.000 1.071 324 L CA 2.017 56.909 54.840 0.086 0.000 0.744 324 L CB -0.907 41.191 42.059 0.064 0.000 0.893 324 L HN 0.300 nan 8.230 nan 0.000 0.433 325 D N -1.559 118.899 120.400 0.098 0.000 2.117 325 D HA -0.258 4.572 4.640 0.316 0.000 0.197 325 D C 2.060 178.424 176.300 0.106 0.000 0.987 325 D CA 1.597 55.650 54.000 0.088 0.000 0.829 325 D CB -0.451 40.395 40.800 0.077 0.000 0.961 325 D HN 0.431 nan 8.370 nan 0.000 0.460 326 Y N 1.493 121.818 120.300 0.042 0.000 2.114 326 Y HA -0.205 4.536 4.550 0.318 0.000 0.282 326 Y C 2.286 178.219 175.900 0.054 0.000 1.165 326 Y CA 1.426 59.553 58.100 0.045 0.000 1.148 326 Y CB -0.370 38.115 38.460 0.042 0.000 0.972 326 Y HN -0.081 nan 8.280 nan 0.000 0.504 327 L N -0.438 120.907 121.223 0.204 0.000 2.362 327 L HA -0.160 4.369 4.340 0.316 0.000 0.219 327 L C 2.241 179.177 176.870 0.111 0.000 1.134 327 L CA 1.052 56.004 54.840 0.187 0.000 0.807 327 L CB -0.321 41.855 42.059 0.196 0.000 0.927 327 L HN 0.173 nan 8.230 nan 0.000 0.447 328 R N -0.124 120.406 120.500 0.051 0.000 2.246 328 R HA -0.008 4.522 4.340 0.316 0.000 0.199 328 R C 0.699 176.969 176.300 -0.050 0.000 0.984 328 R CA 0.533 56.644 56.100 0.018 0.000 1.015 328 R CB 0.273 30.595 30.300 0.035 0.000 0.930 328 R HN 0.409 nan 8.270 nan 0.000 0.475 329 E N -0.302 119.839 120.200 -0.099 0.000 2.693 329 E HA 0.070 4.610 4.350 0.316 0.000 0.214 329 E C 0.102 176.570 176.600 -0.220 0.000 0.990 329 E CA -0.386 55.935 56.400 -0.132 0.000 1.047 329 E CB 0.561 30.204 29.700 -0.096 0.000 1.039 329 E HN 0.258 nan 8.360 nan 0.000 0.475 330 C N -0.176 118.961 119.300 -0.273 0.000 2.478 330 C HA 0.467 5.117 4.460 0.316 0.000 0.379 330 C C 0.434 175.283 174.990 -0.236 0.000 1.470 330 C CA -1.117 57.706 59.018 -0.325 0.000 2.066 330 C CB 0.579 28.096 27.740 -0.372 0.000 2.001 330 C HN 0.189 nan 8.230 nan 0.000 0.550 331 N N 0.321 118.911 118.700 -0.184 0.000 2.426 331 N HA 0.285 5.215 4.740 0.316 0.000 0.257 331 N C 0.687 176.094 175.510 -0.171 0.000 1.002 331 N CA -0.154 52.804 53.050 -0.153 0.000 0.942 331 N CB 0.606 39.041 38.487 -0.087 0.000 1.112 331 N HN 0.649 nan 8.380 nan 0.000 0.499 332 R N 1.642 121.981 120.500 -0.268 0.000 2.307 332 R HA 0.036 4.566 4.340 0.316 0.000 0.199 332 R C 1.095 177.323 176.300 -0.121 0.000 1.000 332 R CA 0.494 56.410 56.100 -0.307 0.000 1.023 332 R CB 0.373 30.332 30.300 -0.568 0.000 0.908 332 R HN 0.583 nan 8.270 nan 0.000 0.473 333 Q N 0.495 120.241 119.800 -0.091 0.000 2.123 333 Q HA -0.094 4.436 4.340 0.316 0.000 0.196 333 Q C 1.483 177.469 176.000 -0.023 0.000 0.958 333 Q CA 1.171 56.945 55.803 -0.048 0.000 0.841 333 Q CB 0.047 28.758 28.738 -0.045 0.000 0.915 333 Q HN 0.381 nan 8.270 nan 0.000 0.455 334 E N 0.564 120.752 120.200 -0.020 0.000 2.004 334 E HA -0.047 4.492 4.350 0.316 0.000 0.192 334 E C 0.234 176.844 176.600 0.016 0.000 0.987 334 E CA 0.443 56.853 56.400 0.016 0.000 0.822 334 E CB 0.360 30.081 29.700 0.036 0.000 0.779 334 E HN -0.036 nan 8.360 nan 0.000 0.458 335 V N 3.893 123.817 119.914 0.017 0.000 2.304 335 V HA -0.054 4.256 4.120 0.316 0.000 0.239 335 V C 0.061 176.201 176.094 0.077 0.000 1.201 335 V CA -0.268 62.036 62.300 0.008 0.000 1.254 335 V CB -1.585 30.301 31.823 0.105 0.000 1.335 335 V HN 0.329 nan 8.190 nan 0.000 0.491 336 N N 4.181 122.892 118.700 0.018 0.000 2.327 336 N HA 0.269 5.199 4.740 0.316 0.000 0.257 336 N C 1.220 176.741 175.510 0.018 0.000 1.281 336 N CA 0.007 53.078 53.050 0.035 0.000 0.942 336 N CB 0.863 39.350 38.487 0.001 0.000 1.199 336 N HN 0.268 nan 8.380 nan 0.000 0.532 337 A N -0.537 122.283 122.820 -0.000 0.000 2.121 337 A HA 0.017 4.527 4.320 0.316 0.000 0.218 337 A C 1.973 179.526 177.584 -0.050 0.000 1.154 337 A CA 1.074 53.080 52.037 -0.051 0.000 0.679 337 A CB -0.772 18.197 19.000 -0.052 0.000 0.795 337 A HN 0.446 nan 8.150 nan 0.000 0.458 338 V N -0.650 119.245 119.914 -0.032 0.000 2.346 338 V HA -0.171 4.138 4.120 0.316 0.000 0.244 338 V C 2.501 178.582 176.094 -0.021 0.000 1.037 338 V CA 1.771 64.056 62.300 -0.025 0.000 1.029 338 V CB -0.854 30.952 31.823 -0.028 0.000 0.663 338 V HN 0.342 nan 8.190 nan 0.000 0.454 339 V N 0.289 120.176 119.914 -0.046 0.000 2.392 339 V HA -0.262 4.048 4.120 0.316 0.000 0.249 339 V C 2.337 178.402 176.094 -0.047 0.000 1.059 339 V CA 1.872 64.136 62.300 -0.059 0.000 1.051 339 V CB -0.707 30.975 31.823 -0.235 0.000 0.658 339 V HN 0.439 nan 8.190 nan 0.000 0.455 340 L N -0.795 120.375 121.223 -0.088 0.000 2.027 340 L HA -0.163 4.367 4.340 0.316 0.000 0.206 340 L C 2.495 179.286 176.870 -0.132 0.000 1.074 340 L CA 1.312 56.071 54.840 -0.134 0.000 0.745 340 L CB -0.704 41.232 42.059 -0.204 0.000 0.898 340 L HN 0.339 nan 8.230 nan 0.000 0.433 341 L N -0.753 120.415 121.223 -0.091 0.000 2.043 341 L HA -0.294 4.236 4.340 0.316 0.000 0.212 341 L C 2.537 179.313 176.870 -0.156 0.000 1.075 341 L CA 1.858 56.635 54.840 -0.104 0.000 0.752 341 L CB -0.717 41.344 42.059 0.003 0.000 0.891 341 L HN 0.193 nan 8.230 nan 0.000 0.432 342 Y N -0.342 119.843 120.300 -0.192 0.000 2.163 342 Y HA -0.217 4.523 4.550 0.316 0.000 0.288 342 Y C 2.407 178.197 175.900 -0.185 0.000 1.136 342 Y CA 2.020 60.015 58.100 -0.174 0.000 1.147 342 Y CB -0.409 37.986 38.460 -0.107 0.000 0.987 342 Y HN 0.190 nan 8.280 nan 0.000 0.509 343 M N -0.311 119.123 119.600 -0.277 0.000 2.144 343 M HA -0.265 4.405 4.480 0.316 0.000 0.260 343 M C 2.391 178.509 176.300 -0.304 0.000 1.067 343 M CA 1.739 56.840 55.300 -0.331 0.000 1.095 343 M CB -0.591 31.890 32.600 -0.199 0.000 1.365 343 M HN 0.437 nan 8.290 nan 0.000 0.406 344 A N 0.160 122.787 122.820 -0.322 0.000 1.845 344 A HA -0.171 4.338 4.320 0.316 0.000 0.215 344 A C 2.157 179.535 177.584 -0.343 0.000 1.195 344 A CA 2.377 54.209 52.037 -0.342 0.000 0.616 344 A CB -1.306 17.369 19.000 -0.541 0.000 0.832 344 A HN 0.456 nan 8.150 nan 0.000 0.443 345 T N 0.521 114.723 114.554 -0.587 0.000 2.653 345 T HA -0.277 4.263 4.350 0.316 0.000 0.268 345 T C 1.993 176.580 174.700 -0.188 0.000 1.035 345 T CA 2.035 63.884 62.100 -0.418 0.000 1.154 345 T CB -0.464 68.216 68.868 -0.312 0.000 0.862 345 T HN 0.659 nan 8.240 nan 0.000 0.441 346 Q N 0.066 119.727 119.800 -0.233 0.000 2.124 346 Q HA -0.013 4.517 4.340 0.316 0.000 0.202 346 Q C 2.361 178.331 176.000 -0.051 0.000 0.977 346 Q CA 1.176 56.896 55.803 -0.139 0.000 0.850 346 Q CB -0.367 28.213 28.738 -0.263 0.000 0.901 346 Q HN 0.550 nan 8.270 nan 0.000 0.429 347 I N 0.594 121.142 120.570 -0.037 0.000 2.333 347 I HA -0.203 4.157 4.170 0.316 0.000 0.246 347 I C 2.519 178.698 176.117 0.103 0.000 1.106 347 I CA 1.100 62.429 61.300 0.049 0.000 1.411 347 I CB -0.328 37.746 38.000 0.124 0.000 1.082 347 I HN 0.200 nan 8.210 nan 0.000 0.420 348 S N -0.348 115.475 115.700 0.204 0.000 2.469 348 S HA -0.167 4.493 4.470 0.316 0.000 0.238 348 S C 2.025 176.777 174.600 0.254 0.000 0.998 348 S CA 1.397 59.670 58.200 0.122 0.000 0.957 348 S CB -0.373 63.045 63.200 0.362 0.000 0.764 348 S HN 0.467 nan 8.310 nan 0.000 0.514 349 S N 2.245 118.135 115.700 0.317 0.000 2.317 349 S HA 0.166 4.826 4.470 0.316 0.000 0.212 349 S C 2.248 176.874 174.600 0.044 0.000 1.030 349 S CA 1.008 59.443 58.200 0.391 0.000 0.970 349 S CB -1.171 62.266 63.200 0.395 0.000 0.928 349 S HN 0.806 nan 8.310 nan 0.000 0.451 350 A N 1.847 124.519 122.820 -0.247 0.000 1.986 350 A HA -0.103 4.407 4.320 0.316 0.000 0.220 350 A C 2.283 179.735 177.584 -0.219 0.000 1.171 350 A CA 1.901 53.601 52.037 -0.562 0.000 0.640 350 A CB -0.685 18.003 19.000 -0.520 0.000 0.811 350 A HN 0.578 nan 8.150 nan 0.000 0.451 351 M N -0.973 118.471 119.600 -0.261 0.000 2.160 351 M HA -0.061 4.608 4.480 0.316 0.000 0.264 351 M C 2.066 178.246 176.300 -0.200 0.000 1.073 351 M CA 1.623 56.620 55.300 -0.506 0.000 1.142 351 M CB -1.373 30.400 32.600 -1.378 0.000 1.358 351 M HN 0.697 nan 8.290 nan 0.000 0.422 352 E N -0.519 119.662 120.200 -0.033 0.000 2.160 352 E HA -0.263 4.276 4.350 0.316 0.000 0.195 352 E C 2.014 178.692 176.600 0.130 0.000 0.991 352 E CA 1.379 57.871 56.400 0.153 0.000 0.810 352 E CB -0.184 29.570 29.700 0.089 0.000 0.742 352 E HN 0.541 nan 8.360 nan 0.000 0.466 353 Y N 0.545 120.836 120.300 -0.014 0.000 2.153 353 Y HA -0.149 4.590 4.550 0.316 0.000 0.289 353 Y C 2.084 177.977 175.900 -0.012 0.000 1.127 353 Y CA 1.135 59.238 58.100 0.005 0.000 1.131 353 Y CB -0.465 38.035 38.460 0.067 0.000 0.995 353 Y HN 0.047 nan 8.280 nan 0.000 0.505 354 L N 1.303 122.494 121.223 -0.053 0.000 2.187 354 L HA -0.203 4.326 4.340 0.316 0.000 0.213 354 L C 2.462 179.323 176.870 -0.015 0.000 1.100 354 L CA 2.093 56.836 54.840 -0.161 0.000 0.765 354 L CB -0.847 41.197 42.059 -0.025 0.000 0.904 354 L HN 0.488 nan 8.230 nan 0.000 0.437 355 E N -0.783 119.476 120.200 0.098 0.000 2.072 355 E HA -0.262 4.277 4.350 0.316 0.000 0.191 355 E C 2.190 178.816 176.600 0.044 0.000 0.985 355 E CA 1.021 57.517 56.400 0.160 0.000 0.801 355 E CB 0.058 29.908 29.700 0.249 0.000 0.750 355 E HN 0.416 nan 8.360 nan 0.000 0.452 356 K N 0.781 121.157 120.400 -0.040 0.000 1.971 356 K HA -0.219 4.290 4.320 0.316 0.000 0.221 356 K C 2.042 178.588 176.600 -0.089 0.000 1.050 356 K CA 1.981 58.221 56.287 -0.080 0.000 0.967 356 K CB -0.043 32.378 32.500 -0.132 0.000 0.733 356 K HN -0.156 nan 8.250 nan 0.000 0.445 357 K N 1.222 121.484 120.400 -0.229 0.000 2.442 357 K HA -0.139 4.370 4.320 0.316 0.000 0.200 357 K C -0.095 176.653 176.600 0.247 0.000 1.045 357 K CA 0.782 57.033 56.287 -0.059 0.000 0.937 357 K CB -0.447 31.849 32.500 -0.341 0.000 0.757 357 K HN 0.426 nan 8.250 nan 0.000 0.474 358 N N -0.017 118.783 118.700 0.167 0.000 2.573 358 N HA -0.214 4.716 4.740 0.316 0.000 0.275 358 N C -1.480 174.133 175.510 0.171 0.000 1.208 358 N CA 0.562 53.693 53.050 0.135 0.000 0.688 358 N CB -1.194 37.311 38.487 0.029 0.000 0.882 358 N HN -0.010 nan 8.380 nan 0.000 0.548 359 F N 1.477 121.407 119.950 -0.033 0.000 2.640 359 F HA 0.697 5.414 4.527 0.318 0.000 0.324 359 F C 0.641 176.472 175.800 0.052 0.000 1.077 359 F CA -0.838 57.150 58.000 -0.020 0.000 0.965 359 F CB 1.204 40.157 39.000 -0.078 0.000 1.351 359 F HN 0.167 nan 8.300 nan 0.000 0.487 360 I N -1.065 119.650 120.570 0.241 0.000 2.582 360 I HA 0.471 4.831 4.170 0.316 0.000 0.292 360 I C -1.238 175.048 176.117 0.282 0.000 1.066 360 I CA -0.591 60.846 61.300 0.229 0.000 1.053 360 I CB 2.326 40.412 38.000 0.142 0.000 1.241 360 I HN 0.618 nan 8.210 nan 0.000 0.421 361 H N 5.607 124.781 119.070 0.174 0.000 2.691 361 H HA 0.427 5.174 4.556 0.318 0.000 0.281 361 H C 0.290 175.647 175.328 0.047 0.000 1.121 361 H CA -0.699 55.437 56.048 0.147 0.000 1.254 361 H CB 1.012 30.876 29.762 0.170 0.000 1.390 361 H HN 0.703 nan 8.280 nan 0.000 0.491 362 R N 1.825 122.344 120.500 0.033 0.000 2.285 362 R HA -0.074 4.456 4.340 0.316 0.000 0.213 362 R C -0.237 175.878 176.300 -0.309 0.000 1.068 362 R CA 0.696 56.657 56.100 -0.232 0.000 1.004 362 R CB 0.186 30.376 30.300 -0.184 0.000 0.873 362 R HN 0.433 nan 8.270 nan 0.000 0.467 363 D N 0.352 120.508 120.400 -0.407 0.000 2.446 363 D HA 0.167 4.997 4.640 0.316 0.000 0.251 363 D C -1.722 174.100 176.300 -0.796 0.000 1.137 363 D CA -0.502 53.202 54.000 -0.493 0.000 0.890 363 D CB 1.069 41.647 40.800 -0.370 0.000 1.071 363 D HN -0.159 nan 8.370 nan 0.000 0.528 364 L N 3.185 124.149 121.223 -0.433 0.000 2.388 364 L HA 0.835 5.365 4.340 0.316 0.000 0.267 364 L C -1.366 175.381 176.870 -0.205 0.000 0.995 364 L CA -0.307 54.376 54.840 -0.261 0.000 0.864 364 L CB 0.996 43.075 42.059 0.035 0.000 1.216 364 L HN 0.366 nan 8.230 nan 0.000 0.430 365 A N 3.287 125.931 122.820 -0.293 0.000 2.610 365 A HA 0.745 5.255 4.320 0.316 0.000 0.291 365 A C 0.689 178.164 177.584 -0.181 0.000 1.086 365 A CA -0.123 51.711 52.037 -0.339 0.000 0.677 365 A CB 0.804 19.193 19.000 -1.017 0.000 1.278 365 A HN 0.999 nan 8.150 nan 0.000 0.414 366 A N 0.351 123.137 122.820 -0.057 0.000 2.032 366 A HA -0.192 4.318 4.320 0.316 0.000 0.221 366 A C 1.845 179.395 177.584 -0.056 0.000 1.165 366 A CA 2.150 54.175 52.037 -0.021 0.000 0.645 366 A CB -0.635 18.400 19.000 0.058 0.000 0.807 366 A HN 1.000 nan 8.150 nan 0.000 0.453 367 R N -1.122 119.310 120.500 -0.114 0.000 2.276 367 R HA 0.102 4.631 4.340 0.316 0.000 0.203 367 R C 0.582 176.804 176.300 -0.130 0.000 1.017 367 R CA 1.176 57.210 56.100 -0.109 0.000 1.010 367 R CB -0.248 29.967 30.300 -0.141 0.000 0.900 367 R HN 0.324 nan 8.270 nan 0.000 0.469 368 N N -0.053 118.553 118.700 -0.156 0.000 2.203 368 N HA 0.119 5.048 4.740 0.316 0.000 0.207 368 N C -0.831 174.606 175.510 -0.122 0.000 1.130 368 N CA -0.094 52.864 53.050 -0.152 0.000 0.861 368 N CB 0.733 39.106 38.487 -0.189 0.000 1.005 368 N HN 0.120 nan 8.380 nan 0.000 0.507 369 C N 1.181 120.421 119.300 -0.100 0.000 2.376 369 C HA 0.591 5.241 4.460 0.316 0.000 0.335 369 C C -0.032 174.901 174.990 -0.095 0.000 1.229 369 C CA -0.748 58.215 59.018 -0.091 0.000 1.867 369 C CB 0.741 28.438 27.740 -0.072 0.000 2.319 369 C HN 0.121 nan 8.230 nan 0.000 0.515 370 L N 2.675 123.834 121.223 -0.107 0.000 2.342 370 L HA 0.724 5.253 4.340 0.316 0.000 0.271 370 L C -0.217 176.584 176.870 -0.116 0.000 1.008 370 L CA -0.190 54.581 54.840 -0.114 0.000 0.818 370 L CB 1.714 43.690 42.059 -0.139 0.000 1.296 370 L HN 0.440 nan 8.230 nan 0.000 0.427 371 V N 1.128 120.971 119.914 -0.118 0.000 2.513 371 V HA 0.918 5.228 4.120 0.316 0.000 0.299 371 V C 0.404 176.481 176.094 -0.028 0.000 1.035 371 V CA -0.436 61.771 62.300 -0.156 0.000 0.889 371 V CB 1.164 32.759 31.823 -0.380 0.000 0.988 371 V HN 0.862 nan 8.190 nan 0.000 0.440 372 G N 2.078 110.870 108.800 -0.013 0.000 3.140 372 G HA2 0.614 4.763 3.960 0.316 0.000 0.271 372 G HA3 0.614 4.763 3.960 0.316 0.000 0.271 372 G C -0.719 174.260 174.900 0.131 0.000 1.370 372 G CA -0.724 44.435 45.100 0.099 0.000 1.014 372 G HN 0.595 nan 8.290 nan 0.000 0.541 373 E N 0.847 121.141 120.200 0.156 0.000 2.696 373 E HA -0.025 4.515 4.350 0.316 0.000 0.270 373 E C 0.194 176.786 176.600 -0.013 0.000 0.958 373 E CA 0.621 57.090 56.400 0.115 0.000 0.964 373 E CB 0.094 29.848 29.700 0.090 0.000 0.948 373 E HN 0.414 nan 8.360 nan 0.000 0.472 374 N N 4.579 123.218 118.700 -0.102 0.000 2.691 374 N HA -0.266 4.663 4.740 0.316 0.000 0.277 374 N C -0.761 174.678 175.510 -0.119 0.000 1.029 374 N CA 1.268 54.207 53.050 -0.184 0.000 0.798 374 N CB -1.128 37.342 38.487 -0.028 0.000 0.922 374 N HN 0.626 nan 8.380 nan 0.000 0.562 375 H N -3.062 115.957 119.070 -0.084 0.000 2.776 375 H HA -0.200 4.546 4.556 0.316 0.000 0.300 375 H C 0.601 175.853 175.328 -0.126 0.000 1.161 375 H CA 0.711 56.687 56.048 -0.119 0.000 1.147 375 H CB -1.213 28.565 29.762 0.027 0.000 1.366 375 H HN 0.519 nan 8.280 nan 0.000 0.397 376 L N 1.402 122.597 121.223 -0.047 0.000 2.315 376 L HA 0.297 4.826 4.340 0.316 0.000 0.283 376 L C 0.152 176.953 176.870 -0.116 0.000 1.089 376 L CA -0.077 54.724 54.840 -0.066 0.000 0.833 376 L CB 0.710 42.758 42.059 -0.018 0.000 1.170 376 L HN -0.048 nan 8.230 nan 0.000 0.442 377 V N 6.282 126.105 119.914 -0.151 0.000 2.713 377 V HA 0.553 4.863 4.120 0.316 0.000 0.307 377 V C 0.131 176.163 176.094 -0.103 0.000 1.052 377 V CA -0.797 61.418 62.300 -0.141 0.000 0.967 377 V CB 1.983 33.707 31.823 -0.165 0.000 1.019 377 V HN 0.792 nan 8.190 nan 0.000 0.459 378 K N 1.328 121.674 120.400 -0.090 0.000 2.430 378 K HA 0.810 5.320 4.320 0.316 0.000 0.268 378 K C -1.826 174.729 176.600 -0.074 0.000 1.043 378 K CA -0.800 55.447 56.287 -0.068 0.000 0.899 378 K CB 2.558 35.029 32.500 -0.048 0.000 1.472 378 K HN 0.363 nan 8.250 nan 0.000 0.451 379 V N 0.581 120.459 119.914 -0.060 0.000 2.769 379 V HA 0.810 5.119 4.120 0.316 0.000 0.312 379 V C -0.623 175.293 176.094 -0.298 0.000 1.061 379 V CA -0.557 61.681 62.300 -0.103 0.000 0.931 379 V CB 1.464 33.269 31.823 -0.029 0.000 1.010 379 V HN 0.988 nan 8.190 nan 0.000 0.433 380 A N 2.013 124.536 122.820 -0.495 0.000 2.525 380 A HA 0.771 5.281 4.320 0.316 0.000 0.291 380 A C -0.205 176.903 177.584 -0.794 0.000 1.268 380 A CA 0.010 51.562 52.037 -0.808 0.000 0.712 380 A CB 0.780 19.560 19.000 -0.368 0.000 1.320 380 A HN 0.953 nan 8.150 nan 0.000 0.456 381 D N -1.709 118.353 120.400 -0.563 0.000 2.699 381 D HA -0.153 4.677 4.640 0.316 0.000 0.239 381 D C -0.331 175.912 176.300 -0.094 0.000 1.136 381 D CA 0.916 54.769 54.000 -0.245 0.000 0.668 381 D CB -1.686 39.032 40.800 -0.137 0.000 1.060 381 D HN 0.471 nan 8.370 nan 0.000 0.429 382 F N -0.887 119.086 119.950 0.038 0.000 2.733 382 F HA 0.216 4.931 4.527 0.313 0.000 0.301 382 F C 2.361 178.175 175.800 0.024 0.000 1.240 382 F CA 0.065 58.069 58.000 0.006 0.000 1.432 382 F CB -0.112 38.815 39.000 -0.121 0.000 1.089 382 F HN 0.276 nan 8.300 nan 0.000 0.533 383 G N 0.671 109.538 108.800 0.111 0.000 2.459 383 G HA2 -0.215 3.935 3.960 0.316 0.000 0.217 383 G HA3 -0.215 3.935 3.960 0.316 0.000 0.217 383 G C 1.451 176.393 174.900 0.070 0.000 1.183 383 G CA 0.463 45.588 45.100 0.042 0.000 0.776 383 G HN 0.415 nan 8.290 nan 0.000 0.552 384 L N 1.220 122.500 121.223 0.095 0.000 2.612 384 L HA 0.195 4.725 4.340 0.316 0.000 0.230 384 L C 0.823 177.762 176.870 0.115 0.000 1.140 384 L CA -0.412 54.484 54.840 0.092 0.000 0.896 384 L CB 0.057 42.159 42.059 0.071 0.000 1.065 384 L HN 0.057 nan 8.230 nan 0.000 0.447 385 S N 0.212 116.028 115.700 0.193 0.000 2.601 385 S HA 0.579 5.239 4.470 0.316 0.000 0.271 385 S C -0.030 174.627 174.600 0.095 0.000 1.305 385 S CA -0.329 58.000 58.200 0.214 0.000 1.022 385 S CB 1.756 65.165 63.200 0.349 0.000 0.940 385 S HN 0.288 nan 8.310 nan 0.000 0.525 386 R N 0.812 121.340 120.500 0.047 0.000 2.709 386 R HA 0.232 4.761 4.340 0.316 0.000 0.270 386 R C -1.870 174.276 176.300 -0.256 0.000 1.038 386 R CA -0.723 55.338 56.100 -0.065 0.000 0.872 386 R CB 0.393 30.609 30.300 -0.140 0.000 1.259 386 R HN 0.469 nan 8.270 nan 0.000 0.473 387 L N 2.799 123.766 121.223 -0.426 0.000 2.418 387 L HA 0.358 4.887 4.340 0.316 0.000 0.274 387 L C 0.436 177.053 176.870 -0.423 0.000 1.135 387 L CA 0.484 54.824 54.840 -0.833 0.000 0.870 387 L CB -0.298 41.394 42.059 -0.612 0.000 1.154 387 L HN 0.590 nan 8.230 nan 0.000 0.462 388 M N 2.983 122.347 119.600 -0.393 0.000 2.249 388 M HA 0.271 4.941 4.480 0.316 0.000 0.351 388 M C -0.078 176.164 176.300 -0.098 0.000 1.180 388 M CA -0.022 55.191 55.300 -0.144 0.000 1.127 388 M CB 1.501 34.059 32.600 -0.070 0.000 1.546 388 M HN 0.552 nan 8.290 nan 0.000 0.461 389 T N 2.683 117.224 114.554 -0.021 0.000 2.874 389 T HA 0.591 5.130 4.350 0.316 0.000 0.321 389 T C 0.143 174.841 174.700 -0.004 0.000 1.075 389 T CA -0.124 61.963 62.100 -0.020 0.000 0.966 389 T CB 0.738 69.600 68.868 -0.010 0.000 1.001 389 T HN 1.032 nan 8.240 nan 0.000 0.476 390 G N 3.558 112.350 108.800 -0.012 0.000 2.661 390 G HA2 -0.121 4.029 3.960 0.316 0.000 0.685 390 G HA3 -0.121 4.029 3.960 0.316 0.000 0.685 390 G C -0.022 174.881 174.900 0.005 0.000 1.298 390 G CA -0.214 44.883 45.100 -0.006 0.000 0.855 390 G HN 0.660 nan 8.290 nan 0.000 0.560 391 D N -1.066 119.339 120.400 0.008 0.000 2.328 391 D HA 0.299 5.129 4.640 0.316 0.000 0.221 391 D C 0.874 177.198 176.300 0.041 0.000 1.072 391 D CA 0.871 54.882 54.000 0.018 0.000 0.850 391 D CB 0.340 41.145 40.800 0.008 0.000 0.922 391 D HN 0.513 nan 8.370 nan 0.000 0.516 392 T N -0.184 114.397 114.554 0.045 0.000 2.900 392 T HA 0.393 4.933 4.350 0.316 0.000 0.295 392 T C -1.808 172.954 174.700 0.102 0.000 1.044 392 T CA -0.648 61.492 62.100 0.066 0.000 0.995 392 T CB 1.958 70.836 68.868 0.016 0.000 1.072 392 T HN 0.099 nan 8.240 nan 0.000 0.473 393 Y N 1.100 121.396 120.300 -0.006 0.000 2.406 393 Y HA 0.546 5.286 4.550 0.317 0.000 0.340 393 Y C -0.674 175.167 175.900 -0.097 0.000 0.975 393 Y CA -0.515 57.570 58.100 -0.026 0.000 1.056 393 Y CB 1.793 40.269 38.460 0.026 0.000 1.210 393 Y HN 0.554 nan 8.280 nan 0.000 0.448 394 T N 5.826 119.972 114.554 -0.681 0.000 2.772 394 T HA 0.657 5.197 4.350 0.316 0.000 0.288 394 T C -0.461 173.865 174.700 -0.624 0.000 0.994 394 T CA -0.454 61.356 62.100 -0.483 0.000 0.951 394 T CB 0.663 69.338 68.868 -0.320 0.000 0.933 394 T HN 0.778 nan 8.240 nan 0.000 0.447 395 A N 5.957 128.605 122.820 -0.286 0.000 2.366 395 A HA 0.569 5.079 4.320 0.316 0.000 0.272 395 A C -2.043 175.523 177.584 -0.030 0.000 1.135 395 A CA -1.695 50.347 52.037 0.008 0.000 0.804 395 A CB -0.114 18.901 19.000 0.026 0.000 1.064 395 A HN 0.558 nan 8.150 nan 0.000 0.499 396 P HA 0.081 nan 4.420 nan 0.000 0.255 396 P C 0.405 177.702 177.300 -0.004 0.000 1.173 396 P CA 0.648 63.741 63.100 -0.010 0.000 0.780 396 P CB 0.084 31.793 31.700 0.015 0.000 0.758 397 A N 3.943 126.755 122.820 -0.014 0.000 2.504 397 A HA 0.356 4.865 4.320 0.316 0.000 0.242 397 A C 1.652 179.212 177.584 -0.040 0.000 1.100 397 A CA 0.869 52.900 52.037 -0.010 0.000 0.786 397 A CB -1.146 17.851 19.000 -0.006 0.000 1.050 397 A HN 0.870 nan 8.150 nan 0.000 0.512 398 G N -1.839 106.923 108.800 -0.065 0.000 2.195 398 G HA2 0.191 4.341 3.960 0.316 0.000 0.246 398 G HA3 0.191 4.341 3.960 0.316 0.000 0.246 398 G C 0.521 175.336 174.900 -0.141 0.000 0.984 398 G CA 0.678 45.729 45.100 -0.082 0.000 0.633 398 G HN 2.211 nan 8.290 nan 0.000 0.525 399 A N -0.071 122.616 122.820 -0.222 0.000 2.302 399 A HA 0.760 5.270 4.320 0.316 0.000 0.285 399 A C 0.272 177.476 177.584 -0.633 0.000 1.105 399 A CA 0.011 51.849 52.037 -0.331 0.000 0.816 399 A CB 0.575 19.415 19.000 -0.266 0.000 1.067 399 A HN 0.433 nan 8.150 nan 0.000 0.489 400 K N 0.926 121.047 120.400 -0.464 0.000 2.183 400 K HA 0.575 5.085 4.320 0.316 0.000 0.274 400 K C -1.403 174.973 176.600 -0.373 0.000 1.009 400 K CA 0.123 56.166 56.287 -0.406 0.000 0.888 400 K CB 1.109 33.519 32.500 -0.151 0.000 1.078 400 K HN 0.517 nan 8.250 nan 0.000 0.459 401 F N 2.118 122.121 119.950 0.089 0.000 2.523 401 F HA 0.401 5.117 4.527 0.315 0.000 0.329 401 F C -1.748 174.118 175.800 0.110 0.000 1.061 401 F CA -2.728 55.338 58.000 0.110 0.000 0.967 401 F CB 0.767 39.855 39.000 0.146 0.000 1.218 401 F HN 0.378 nan 8.300 nan 0.000 0.480 402 P HA 0.152 nan 4.420 nan 0.000 0.247 402 P C 1.009 178.563 177.300 0.425 0.000 1.756 402 P CA -0.015 63.281 63.100 0.327 0.000 1.117 402 P CB 0.131 31.959 31.700 0.214 0.000 1.869 403 I N 1.977 122.740 120.570 0.322 0.000 2.181 403 I HA -0.352 4.007 4.170 0.316 0.000 0.240 403 I C 2.022 178.254 176.117 0.191 0.000 1.006 403 I CA 1.995 63.428 61.300 0.221 0.000 1.284 403 I CB -1.344 36.741 38.000 0.140 0.000 0.990 403 I HN 0.240 nan 8.210 nan 0.000 0.408 404 K N -0.384 120.109 120.400 0.155 0.000 2.218 404 K HA -0.179 4.331 4.320 0.316 0.000 0.205 404 K C 1.978 178.548 176.600 -0.049 0.000 1.046 404 K CA 1.401 57.654 56.287 -0.058 0.000 0.933 404 K CB -0.175 32.033 32.500 -0.487 0.000 0.728 404 K HN 0.492 nan 8.250 nan 0.000 0.454 405 W N 0.195 121.637 121.300 0.235 0.000 3.013 405 W HA 0.153 5.004 4.660 0.318 0.000 0.280 405 W C 0.038 176.744 176.519 0.312 0.000 1.249 405 W CA -0.168 57.345 57.345 0.280 0.000 1.577 405 W CB -0.179 29.386 29.460 0.174 0.000 1.057 405 W HN -0.176 nan 8.180 nan 0.000 0.613 406 T N 2.119 116.876 114.554 0.338 0.000 2.916 406 T HA 0.311 4.851 4.350 0.316 0.000 0.303 406 T C 0.481 175.011 174.700 -0.284 0.000 1.025 406 T CA -0.092 62.026 62.100 0.030 0.000 1.142 406 T CB 1.389 70.222 68.868 -0.058 0.000 0.947 406 T HN 0.002 nan 8.240 nan 0.000 0.544 407 A N 5.661 128.162 122.820 -0.531 0.000 2.407 407 A HA 0.405 4.915 4.320 0.316 0.000 0.248 407 A C -1.081 175.990 177.584 -0.855 0.000 1.082 407 A CA -1.383 49.962 52.037 -1.154 0.000 0.785 407 A CB -0.095 18.536 19.000 -0.616 0.000 1.020 407 A HN 0.527 nan 8.150 nan 0.000 0.489 408 P HA -0.296 nan 4.420 nan 0.000 0.214 408 P C 1.449 178.442 177.300 -0.511 0.000 1.172 408 P CA 2.024 64.680 63.100 -0.739 0.000 0.925 408 P CB -0.053 30.827 31.700 -1.367 0.000 0.793 409 E N -0.457 119.433 120.200 -0.517 0.000 2.187 409 E HA -0.207 4.333 4.350 0.316 0.000 0.199 409 E C 1.703 178.182 176.600 -0.201 0.000 1.004 409 E CA 1.884 58.125 56.400 -0.264 0.000 0.813 409 E CB -1.143 28.467 29.700 -0.149 0.000 0.736 409 E HN 0.181 nan 8.360 nan 0.000 0.468 410 S N 0.953 116.521 115.700 -0.220 0.000 2.377 410 S HA 0.036 4.695 4.470 0.316 0.000 0.223 410 S C 2.053 176.401 174.600 -0.420 0.000 1.030 410 S CA 0.637 58.759 58.200 -0.130 0.000 0.970 410 S CB -0.171 63.104 63.200 0.126 0.000 0.830 410 S HN 0.203 nan 8.310 nan 0.000 0.473 411 L N 1.151 122.106 121.223 -0.448 0.000 1.961 411 L HA -0.170 4.360 4.340 0.316 0.000 0.210 411 L C 2.855 179.510 176.870 -0.358 0.000 1.072 411 L CA 1.511 56.089 54.840 -0.438 0.000 0.749 411 L CB -0.820 41.075 42.059 -0.274 0.000 0.889 411 L HN 0.331 nan 8.230 nan 0.000 0.432 412 A N -0.454 122.072 122.820 -0.491 0.000 1.845 412 A HA -0.216 4.294 4.320 0.316 0.000 0.215 412 A C 1.446 178.717 177.584 -0.521 0.000 1.195 412 A CA 1.577 53.208 52.037 -0.677 0.000 0.616 412 A CB -0.907 17.439 19.000 -1.090 0.000 0.832 412 A HN 0.546 nan 8.150 nan 0.000 0.443 413 Y N -1.093 119.131 120.300 -0.127 0.000 2.756 413 Y HA 0.277 5.016 4.550 0.316 0.000 0.300 413 Y C 0.450 176.265 175.900 -0.141 0.000 1.113 413 Y CA -0.370 57.664 58.100 -0.109 0.000 1.291 413 Y CB -0.427 37.975 38.460 -0.097 0.000 1.175 413 Y HN 0.373 nan 8.280 nan 0.000 0.534 414 N N 1.327 119.982 118.700 -0.076 0.000 2.677 414 N HA -0.248 4.682 4.740 0.316 0.000 0.249 414 N C -0.991 174.302 175.510 -0.362 0.000 1.073 414 N CA 0.985 53.914 53.050 -0.202 0.000 0.737 414 N CB -0.790 37.663 38.487 -0.057 0.000 0.999 414 N HN 0.471 nan 8.380 nan 0.000 0.543 415 K N 0.415 120.670 120.400 -0.242 0.000 2.449 415 K HA 0.288 4.798 4.320 0.316 0.000 0.257 415 K C -0.456 176.169 176.600 0.041 0.000 0.989 415 K CA -0.547 55.655 56.287 -0.142 0.000 0.916 415 K CB 0.698 33.180 32.500 -0.030 0.000 1.136 415 K HN -0.089 nan 8.250 nan 0.000 0.439 416 F N 0.912 120.922 119.950 0.099 0.000 2.375 416 F HA 0.505 5.221 4.527 0.316 0.000 0.317 416 F C 1.117 176.969 175.800 0.087 0.000 1.124 416 F CA -0.924 57.123 58.000 0.078 0.000 1.050 416 F CB 1.277 40.340 39.000 0.104 0.000 1.314 416 F HN 0.608 nan 8.300 nan 0.000 0.511 417 S N -1.023 114.849 115.700 0.287 0.000 2.701 417 S HA 0.220 4.879 4.470 0.316 0.000 0.267 417 S C -0.102 174.570 174.600 0.121 0.000 1.034 417 S CA -0.775 57.526 58.200 0.169 0.000 0.867 417 S CB 0.111 63.379 63.200 0.113 0.000 1.123 417 S HN 0.211 nan 8.310 nan 0.000 0.470 418 I N 1.314 121.926 120.570 0.069 0.000 2.423 418 I HA -0.048 4.312 4.170 0.316 0.000 0.254 418 I C 2.211 178.250 176.117 -0.130 0.000 1.151 418 I CA 1.416 62.710 61.300 -0.010 0.000 1.421 418 I CB -0.460 37.503 38.000 -0.062 0.000 1.079 418 I HN 0.548 nan 8.210 nan 0.000 0.431 419 K N -0.414 119.960 120.400 -0.043 0.000 2.365 419 K HA 0.172 4.681 4.320 0.316 0.000 0.197 419 K C 2.123 178.774 176.600 0.086 0.000 1.042 419 K CA 0.473 56.746 56.287 -0.023 0.000 0.987 419 K CB -0.056 32.444 32.500 0.001 0.000 0.779 419 K HN 0.244 nan 8.250 nan 0.000 0.484 420 S N 1.365 117.130 115.700 0.108 0.000 2.388 420 S HA -0.064 4.596 4.470 0.316 0.000 0.223 420 S C 1.201 175.938 174.600 0.229 0.000 1.034 420 S CA 0.880 59.163 58.200 0.138 0.000 0.963 420 S CB -0.013 63.251 63.200 0.106 0.000 0.827 420 S HN 0.242 nan 8.310 nan 0.000 0.481 421 D N 1.432 121.970 120.400 0.230 0.000 2.144 421 D HA -0.038 4.792 4.640 0.316 0.000 0.199 421 D C 1.909 178.530 176.300 0.535 0.000 0.984 421 D CA 0.624 54.871 54.000 0.412 0.000 0.834 421 D CB -0.390 40.757 40.800 0.577 0.000 0.955 421 D HN 0.158 nan 8.370 nan 0.000 0.465 422 V N 0.793 120.833 119.914 0.209 0.000 2.515 422 V HA -0.172 4.138 4.120 0.316 0.000 0.250 422 V C 2.040 178.362 176.094 0.381 0.000 1.058 422 V CA 1.035 63.432 62.300 0.162 0.000 1.064 422 V CB -0.366 31.337 31.823 -0.201 0.000 0.675 422 V HN 0.411 nan 8.190 nan 0.000 0.461 423 W N 1.258 122.699 121.300 0.235 0.000 2.407 423 W HA -0.144 4.705 4.660 0.315 0.000 0.305 423 W C 2.423 179.215 176.519 0.455 0.000 1.196 423 W CA 1.877 59.425 57.345 0.337 0.000 1.311 423 W CB -0.451 29.155 29.460 0.244 0.000 1.135 423 W HN 0.284 nan 8.180 nan 0.000 0.514 424 A N 0.462 123.706 122.820 0.708 0.000 1.908 424 A HA -0.264 4.245 4.320 0.316 0.000 0.218 424 A C 1.928 179.830 177.584 0.530 0.000 1.181 424 A CA 1.698 54.110 52.037 0.625 0.000 0.627 424 A CB -1.680 17.606 19.000 0.477 0.000 0.818 424 A HN 0.372 nan 8.150 nan 0.000 0.445 425 F N 1.172 121.339 119.950 0.361 0.000 2.250 425 F HA -0.054 4.662 4.527 0.315 0.000 0.301 425 F C 2.210 178.125 175.800 0.191 0.000 1.077 425 F CA 1.169 59.340 58.000 0.285 0.000 1.348 425 F CB -0.381 38.833 39.000 0.357 0.000 1.040 425 F HN 0.217 nan 8.300 nan 0.000 0.509 426 G N -0.530 108.411 108.800 0.236 0.000 2.408 426 G HA2 -0.172 3.977 3.960 0.316 0.000 0.217 426 G HA3 -0.172 3.977 3.960 0.316 0.000 0.217 426 G C 1.664 176.736 174.900 0.287 0.000 1.150 426 G CA 1.048 46.051 45.100 -0.161 0.000 0.776 426 G HN 0.308 nan 8.290 nan 0.000 0.542 427 V N 0.692 120.919 119.914 0.521 0.000 2.453 427 V HA -0.054 4.256 4.120 0.316 0.000 0.247 427 V C 2.601 178.912 176.094 0.362 0.000 1.048 427 V CA 1.249 63.779 62.300 0.383 0.000 1.049 427 V CB -0.379 31.511 31.823 0.112 0.000 0.672 427 V HN 0.323 nan 8.190 nan 0.000 0.457 428 L N -0.219 121.176 121.223 0.287 0.000 2.083 428 L HA -0.131 4.399 4.340 0.316 0.000 0.209 428 L C 2.168 179.021 176.870 -0.029 0.000 1.083 428 L CA 1.791 56.708 54.840 0.128 0.000 0.752 428 L CB -0.602 41.427 42.059 -0.050 0.000 0.899 428 L HN 0.190 nan 8.230 nan 0.000 0.433 429 L N -2.240 118.898 121.223 -0.141 0.000 2.017 429 L HA -0.266 4.264 4.340 0.316 0.000 0.208 429 L C 2.423 179.291 176.870 -0.003 0.000 1.073 429 L CA 1.900 56.658 54.840 -0.137 0.000 0.745 429 L CB -0.751 41.240 42.059 -0.113 0.000 0.894 429 L HN 0.468 nan 8.230 nan 0.000 0.432 430 W N 1.345 122.631 121.300 -0.023 0.000 2.318 430 W HA -0.239 4.610 4.660 0.315 0.000 0.313 430 W C 2.550 179.050 176.519 -0.030 0.000 1.221 430 W CA 1.929 59.279 57.345 0.008 0.000 1.266 430 W CB -0.060 29.454 29.460 0.090 0.000 1.150 430 W HN 0.134 nan 8.180 nan 0.000 0.496 431 E N -0.256 120.099 120.200 0.258 0.000 2.058 431 E HA -0.278 4.262 4.350 0.316 0.000 0.194 431 E C 2.135 178.697 176.600 -0.064 0.000 0.997 431 E CA 1.878 58.373 56.400 0.158 0.000 0.801 431 E CB -0.609 29.243 29.700 0.253 0.000 0.746 431 E HN 0.368 nan 8.360 nan 0.000 0.450 432 I N 1.020 121.529 120.570 -0.102 0.000 2.142 432 I HA -0.245 4.115 4.170 0.316 0.000 0.240 432 I C 2.525 178.415 176.117 -0.378 0.000 1.078 432 I CA 1.000 62.180 61.300 -0.200 0.000 1.343 432 I CB -0.339 37.551 38.000 -0.183 0.000 1.046 432 I HN 0.065 nan 8.210 nan 0.000 0.405 433 A N 0.067 122.655 122.820 -0.386 0.000 2.121 433 A HA -0.125 4.384 4.320 0.316 0.000 0.218 433 A C 1.525 178.749 177.584 -0.600 0.000 1.154 433 A CA 1.715 53.460 52.037 -0.486 0.000 0.679 433 A CB -0.834 17.932 19.000 -0.389 0.000 0.795 433 A HN 0.522 nan 8.150 nan 0.000 0.458 434 T N -4.476 109.714 114.554 -0.607 0.000 3.377 434 T HA 0.397 4.936 4.350 0.316 0.000 0.270 434 T C -0.311 174.244 174.700 -0.243 0.000 1.586 434 T CA -0.751 61.037 62.100 -0.519 0.000 1.487 434 T CB -1.099 67.230 68.868 -0.898 0.000 0.994 434 T HN 0.270 nan 8.240 nan 0.000 0.689 435 Y N 1.703 121.901 120.300 -0.170 0.000 3.019 435 Y HA -0.076 4.663 4.550 0.316 0.000 0.227 435 Y C 1.643 177.511 175.900 -0.053 0.000 0.974 435 Y CA 1.426 59.469 58.100 -0.095 0.000 0.797 435 Y CB -1.851 36.557 38.460 -0.087 0.000 1.009 435 Y HN 1.006 nan 8.280 nan 0.000 0.453 436 G N -0.156 108.676 108.800 0.053 0.000 2.137 436 G HA2 -0.310 3.839 3.960 0.316 0.000 0.237 436 G HA3 -0.310 3.839 3.960 0.316 0.000 0.237 436 G C 0.389 175.359 174.900 0.116 0.000 1.002 436 G CA -0.034 45.123 45.100 0.096 0.000 0.702 436 G HN 0.446 nan 8.290 nan 0.000 0.515 437 M N 0.160 119.812 119.600 0.087 0.000 2.103 437 M HA 0.356 5.026 4.480 0.316 0.000 0.291 437 M C 1.030 177.518 176.300 0.314 0.000 1.216 437 M CA 0.302 55.706 55.300 0.174 0.000 1.132 437 M CB 0.824 33.492 32.600 0.114 0.000 1.396 437 M HN 0.176 nan 8.290 nan 0.000 0.479 438 S N 1.236 117.118 115.700 0.302 0.000 2.457 438 S HA 0.421 5.081 4.470 0.316 0.000 0.289 438 S C -2.327 172.326 174.600 0.089 0.000 1.163 438 S CA -1.590 56.732 58.200 0.202 0.000 1.078 438 S CB 0.818 64.102 63.200 0.141 0.000 0.987 438 S HN 0.238 nan 8.310 nan 0.000 0.482 439 P HA 0.124 nan 4.420 nan 0.000 0.269 439 P C -1.031 175.932 177.300 -0.562 0.000 1.209 439 P CA 0.108 62.763 63.100 -0.741 0.000 0.776 439 P CB -0.140 30.996 31.700 -0.940 0.000 0.876 440 Y N 0.356 120.278 120.300 -0.630 0.000 2.983 440 Y HA -0.171 4.568 4.550 0.316 0.000 0.185 440 Y C -1.568 174.231 175.900 -0.169 0.000 1.476 440 Y CA -0.596 57.300 58.100 -0.339 0.000 0.866 440 Y CB -2.102 36.207 38.460 -0.252 0.000 1.331 440 Y HN 0.382 nan 8.280 nan 0.000 0.403 441 P HA 0.221 nan 4.420 nan 0.000 0.270 441 P C 1.120 178.462 177.300 0.070 0.000 1.242 441 P CA 1.533 64.671 63.100 0.064 0.000 0.768 441 P CB 1.337 33.125 31.700 0.146 0.000 0.820 442 G N 3.239 112.075 108.800 0.061 0.000 2.179 442 G HA2 -0.192 3.958 3.960 0.316 0.000 0.220 442 G HA3 -0.192 3.958 3.960 0.316 0.000 0.220 442 G C -0.096 174.823 174.900 0.032 0.000 0.990 442 G CA -0.335 44.792 45.100 0.046 0.000 0.646 442 G HN 0.503 nan 8.290 nan 0.000 0.517 443 I N 2.562 123.156 120.570 0.040 0.000 2.406 443 I HA 0.385 4.745 4.170 0.316 0.000 0.290 443 I C -0.265 175.862 176.117 0.017 0.000 0.999 443 I CA -0.990 60.321 61.300 0.019 0.000 1.124 443 I CB 1.618 39.633 38.000 0.026 0.000 1.289 443 I HN 0.280 nan 8.210 nan 0.000 0.441 444 D N 6.773 127.176 120.400 0.005 0.000 2.277 444 D HA 0.261 5.091 4.640 0.316 0.000 0.250 444 D C 1.220 177.517 176.300 -0.005 0.000 1.032 444 D CA -0.532 53.475 54.000 0.011 0.000 0.947 444 D CB 1.710 42.523 40.800 0.020 0.000 1.159 444 D HN 0.434 nan 8.370 nan 0.000 0.460 445 L N 1.346 122.575 121.223 0.010 0.000 2.167 445 L HA -0.464 4.066 4.340 0.316 0.000 0.241 445 L C 2.763 179.631 176.870 -0.003 0.000 1.123 445 L CA 2.915 57.761 54.840 0.010 0.000 0.849 445 L CB -1.843 40.242 42.059 0.043 0.000 0.947 445 L HN 0.713 nan 8.230 nan 0.000 0.449 446 S N -0.485 115.219 115.700 0.007 0.000 2.422 446 S HA -0.415 4.245 4.470 0.316 0.000 0.248 446 S C 1.810 176.414 174.600 0.006 0.000 1.069 446 S CA 2.298 60.502 58.200 0.007 0.000 1.214 446 S CB -0.793 62.410 63.200 0.005 0.000 1.122 446 S HN 0.463 nan 8.310 nan 0.000 0.432 447 Q N 1.149 120.940 119.800 -0.014 0.000 2.096 447 Q HA 0.011 4.541 4.340 0.316 0.000 0.204 447 Q C 2.327 178.300 176.000 -0.045 0.000 0.982 447 Q CA 1.518 57.305 55.803 -0.026 0.000 0.850 447 Q CB -1.051 27.658 28.738 -0.048 0.000 0.901 447 Q HN 0.542 nan 8.270 nan 0.000 0.422 448 V N 0.211 120.061 119.914 -0.106 0.000 2.241 448 V HA -0.409 3.900 4.120 0.316 0.000 0.256 448 V C 1.814 177.838 176.094 -0.117 0.000 1.060 448 V CA 2.530 64.691 62.300 -0.232 0.000 1.065 448 V CB -1.133 30.501 31.823 -0.314 0.000 0.685 448 V HN 0.465 nan 8.190 nan 0.000 0.467 449 Y N 0.832 121.061 120.300 -0.119 0.000 2.069 449 Y HA -0.353 4.387 4.550 0.316 0.000 0.278 449 Y C 2.697 178.615 175.900 0.030 0.000 1.175 449 Y CA 2.640 60.719 58.100 -0.035 0.000 1.134 449 Y CB -0.342 38.094 38.460 -0.039 0.000 0.965 449 Y HN 0.414 nan 8.280 nan 0.000 0.498 450 E N -0.211 120.040 120.200 0.085 0.000 2.072 450 E HA -0.193 4.347 4.350 0.316 0.000 0.191 450 E C 2.158 178.708 176.600 -0.083 0.000 0.985 450 E CA 1.354 57.751 56.400 -0.004 0.000 0.801 450 E CB -0.354 29.378 29.700 0.053 0.000 0.750 450 E HN 0.574 nan 8.360 nan 0.000 0.452 451 L N 0.318 121.506 121.223 -0.059 0.000 2.131 451 L HA -0.202 4.327 4.340 0.316 0.000 0.210 451 L C 2.300 179.178 176.870 0.012 0.000 1.092 451 L CA 0.735 55.560 54.840 -0.026 0.000 0.759 451 L CB -0.241 41.818 42.059 -0.001 0.000 0.903 451 L HN 0.257 nan 8.230 nan 0.000 0.435 452 L N -0.791 120.404 121.223 -0.046 0.000 2.005 452 L HA -0.203 4.327 4.340 0.316 0.000 0.207 452 L C 2.563 179.298 176.870 -0.224 0.000 1.072 452 L CA 1.271 56.114 54.840 0.006 0.000 0.744 452 L CB -0.512 41.638 42.059 0.152 0.000 0.895 452 L HN 0.256 nan 8.230 nan 0.000 0.433 453 E N 0.515 120.448 120.200 -0.445 0.000 2.114 453 E HA -0.264 4.276 4.350 0.316 0.000 0.199 453 E C 1.561 177.852 176.600 -0.515 0.000 1.008 453 E CA 1.352 57.289 56.400 -0.772 0.000 0.810 453 E CB -0.122 29.307 29.700 -0.452 0.000 0.739 453 E HN 0.479 nan 8.360 nan 0.000 0.456 454 K N 0.874 121.114 120.400 -0.266 0.000 2.591 454 K HA -0.028 4.482 4.320 0.316 0.000 0.197 454 K C -0.432 176.104 176.600 -0.107 0.000 1.026 454 K CA 0.311 56.500 56.287 -0.163 0.000 1.127 454 K CB 0.140 32.583 32.500 -0.094 0.000 0.871 454 K HN 0.061 nan 8.250 nan 0.000 0.507 455 D N 0.201 120.515 120.400 -0.144 0.000 2.835 455 D HA -0.219 4.610 4.640 0.316 0.000 0.230 455 D C -0.836 175.497 176.300 0.055 0.000 1.130 455 D CA 0.943 54.909 54.000 -0.057 0.000 0.738 455 D CB -1.584 39.182 40.800 -0.056 0.000 1.090 455 D HN 0.362 nan 8.370 nan 0.000 0.433 456 Y N 1.050 121.323 120.300 -0.046 0.000 2.323 456 Y HA 0.541 5.281 4.550 0.316 0.000 0.331 456 Y C 0.107 176.016 175.900 0.015 0.000 1.092 456 Y CA -0.247 57.844 58.100 -0.015 0.000 1.150 456 Y CB 0.796 39.234 38.460 -0.036 0.000 1.200 456 Y HN -0.154 nan 8.280 nan 0.000 0.472 457 R N 5.719 125.708 120.500 -0.851 0.000 2.725 457 R HA 0.379 4.909 4.340 0.316 0.000 0.277 457 R C -0.674 175.123 176.300 -0.837 0.000 0.987 457 R CA -1.092 54.607 56.100 -0.668 0.000 0.901 457 R CB 2.046 32.248 30.300 -0.164 0.000 1.207 457 R HN 0.876 nan 8.270 nan 0.000 0.463 458 M N 1.907 121.081 119.600 -0.709 0.000 2.252 458 M HA -0.012 4.657 4.480 0.316 0.000 0.321 458 M C 0.507 176.774 176.300 -0.055 0.000 1.070 458 M CA 0.795 55.755 55.300 -0.567 0.000 1.143 458 M CB 0.171 32.107 32.600 -1.106 0.000 1.498 458 M HN 0.412 nan 8.290 nan 0.000 0.445 459 E N 0.742 120.990 120.200 0.080 0.000 2.280 459 E HA 0.420 4.960 4.350 0.316 0.000 0.261 459 E C -0.630 175.975 176.600 0.009 0.000 1.088 459 E CA -1.012 55.460 56.400 0.120 0.000 0.915 459 E CB 0.547 30.302 29.700 0.090 0.000 1.141 459 E HN 0.443 nan 8.360 nan 0.000 0.433 460 R N 1.417 121.592 120.500 -0.543 0.000 2.399 460 R HA 0.124 4.653 4.340 0.316 0.000 0.324 460 R C -2.079 174.013 176.300 -0.346 0.000 1.030 460 R CA -1.287 54.279 56.100 -0.889 0.000 0.984 460 R CB -0.172 29.522 30.300 -1.009 0.000 0.961 460 R HN 0.364 nan 8.270 nan 0.000 0.433 461 P HA -0.099 nan 4.420 nan 0.000 0.266 461 P C -0.970 176.195 177.300 -0.225 0.000 1.195 461 P CA 0.025 62.937 63.100 -0.313 0.000 0.768 461 P CB 0.555 31.952 31.700 -0.505 0.000 0.838 462 E N 1.687 121.790 120.200 -0.163 0.000 2.417 462 E HA 0.201 4.740 4.350 0.316 0.000 0.261 462 E C 1.127 177.658 176.600 -0.114 0.000 1.000 462 E CA 0.882 57.215 56.400 -0.111 0.000 0.919 462 E CB -0.351 29.307 29.700 -0.070 0.000 0.955 462 E HN 0.681 nan 8.360 nan 0.000 0.455 463 G N 3.843 112.584 108.800 -0.098 0.000 4.686 463 G HA2 -0.351 3.799 3.960 0.316 0.000 0.235 463 G HA3 -0.351 3.799 3.960 0.316 0.000 0.235 463 G C 0.403 175.237 174.900 -0.111 0.000 1.589 463 G CA -0.318 44.729 45.100 -0.088 0.000 1.172 463 G HN 0.986 nan 8.290 nan 0.000 0.660 464 C N 6.136 125.345 119.300 -0.151 0.000 1.362 464 C HA 0.320 4.969 4.460 0.316 0.000 0.472 464 C C -0.528 174.393 174.990 -0.116 0.000 1.439 464 C CA -0.178 58.750 59.018 -0.150 0.000 1.692 464 C CB -0.882 26.747 27.740 -0.184 0.000 3.104 464 C HN 0.608 nan 8.230 nan 0.000 0.586 465 P HA 0.018 nan 4.420 nan 0.000 0.266 465 P C 0.686 177.919 177.300 -0.112 0.000 1.195 465 P CA 0.505 63.534 63.100 -0.118 0.000 0.768 465 P CB 0.449 32.058 31.700 -0.152 0.000 0.838 466 E N 3.204 123.356 120.200 -0.080 0.000 2.048 466 E HA -0.273 4.267 4.350 0.316 0.000 0.202 466 E C 1.507 178.057 176.600 -0.084 0.000 1.021 466 E CA 1.868 58.250 56.400 -0.029 0.000 0.825 466 E CB -0.131 29.556 29.700 -0.022 0.000 0.756 466 E HN 0.400 nan 8.360 nan 0.000 0.454 467 K N -0.156 120.113 120.400 -0.218 0.000 2.113 467 K HA -0.167 4.343 4.320 0.316 0.000 0.208 467 K C 2.186 178.498 176.600 -0.481 0.000 1.047 467 K CA 1.622 57.698 56.287 -0.352 0.000 0.928 467 K CB -0.107 32.074 32.500 -0.532 0.000 0.716 467 K HN 0.093 nan 8.250 nan 0.000 0.446 468 V N 0.439 120.022 119.914 -0.551 0.000 2.453 468 V HA -0.232 4.078 4.120 0.316 0.000 0.247 468 V C 2.018 178.096 176.094 -0.026 0.000 1.048 468 V CA 1.432 63.578 62.300 -0.256 0.000 1.049 468 V CB -0.569 31.178 31.823 -0.126 0.000 0.672 468 V HN 0.269 nan 8.190 nan 0.000 0.457 469 Y N 1.634 121.845 120.300 -0.148 0.000 2.165 469 Y HA -0.236 4.503 4.550 0.316 0.000 0.286 469 Y C 2.463 178.292 175.900 -0.119 0.000 1.155 469 Y CA 1.770 59.807 58.100 -0.105 0.000 1.164 469 Y CB -0.439 37.982 38.460 -0.066 0.000 0.978 469 Y HN 0.413 nan 8.280 nan 0.000 0.513 470 E N 0.063 120.135 120.200 -0.214 0.000 2.058 470 E HA -0.277 4.263 4.350 0.316 0.000 0.194 470 E C 2.329 178.774 176.600 -0.258 0.000 0.997 470 E CA 1.521 57.753 56.400 -0.279 0.000 0.801 470 E CB -0.608 29.017 29.700 -0.125 0.000 0.746 470 E HN 0.500 nan 8.360 nan 0.000 0.450 471 L N 0.481 121.626 121.223 -0.130 0.000 2.127 471 L HA -0.230 4.300 4.340 0.316 0.000 0.211 471 L C 2.430 179.155 176.870 -0.241 0.000 1.089 471 L CA 0.936 55.719 54.840 -0.094 0.000 0.757 471 L CB -0.052 42.050 42.059 0.072 0.000 0.899 471 L HN 0.250 nan 8.230 nan 0.000 0.434 472 M N -1.381 117.991 119.600 -0.379 0.000 2.074 472 M HA -0.203 4.466 4.480 0.316 0.000 0.259 472 M C 2.371 177.979 176.300 -1.154 0.000 1.079 472 M CA 1.523 56.345 55.300 -0.798 0.000 1.119 472 M CB -0.350 31.823 32.600 -0.711 0.000 1.297 472 M HN 0.106 nan 8.290 nan 0.000 0.416 473 R N 0.210 120.185 120.500 -0.874 0.000 2.140 473 R HA -0.205 4.324 4.340 0.316 0.000 0.250 473 R C 2.078 178.186 176.300 -0.320 0.000 1.150 473 R CA 1.886 57.692 56.100 -0.490 0.000 0.966 473 R CB -1.269 28.762 30.300 -0.448 0.000 0.869 473 R HN 0.518 nan 8.270 nan 0.000 0.445 474 A N 0.284 122.914 122.820 -0.317 0.000 1.908 474 A HA -0.198 4.312 4.320 0.316 0.000 0.218 474 A C 2.550 180.044 177.584 -0.150 0.000 1.181 474 A CA 1.783 53.715 52.037 -0.176 0.000 0.627 474 A CB -0.837 18.072 19.000 -0.151 0.000 0.818 474 A HN 0.480 nan 8.150 nan 0.000 0.445 475 C N -2.123 117.000 119.300 -0.296 0.000 2.472 475 C HA -0.025 4.624 4.460 0.316 0.000 0.278 475 C C 0.627 175.564 174.990 -0.089 0.000 1.447 475 C CA -0.621 58.282 59.018 -0.190 0.000 1.773 475 C CB -1.467 26.129 27.740 -0.240 0.000 1.793 475 C HN 0.741 nan 8.230 nan 0.000 0.544 476 W N 1.746 122.884 121.300 -0.269 0.000 1.899 476 W HA 0.396 5.245 4.660 0.316 0.000 0.325 476 W C -0.090 176.477 176.519 0.080 0.000 0.737 476 W CA -0.769 56.253 57.345 -0.539 0.000 2.332 476 W CB -0.927 28.035 29.460 -0.830 0.000 2.200 476 W HN 0.309 nan 8.180 nan 0.000 0.530 477 Q N 0.050 120.129 119.800 0.466 0.000 2.257 477 Q HA 0.055 4.585 4.340 0.316 0.000 0.255 477 Q C 1.394 177.710 176.000 0.526 0.000 0.920 477 Q CA -0.492 55.556 55.803 0.408 0.000 0.927 477 Q CB 1.748 30.631 28.738 0.241 0.000 1.229 477 Q HN 0.409 nan 8.270 nan 0.000 0.433 478 W N 3.561 125.022 121.300 0.268 0.000 2.325 478 W HA -0.182 4.669 4.660 0.317 0.000 0.299 478 W C 0.198 176.785 176.519 0.112 0.000 1.215 478 W CA 1.109 58.551 57.345 0.161 0.000 1.244 478 W CB 0.423 29.934 29.460 0.085 0.000 1.140 478 W HN 0.539 nan 8.180 nan 0.000 0.523 479 N N 1.091 119.936 118.700 0.242 0.000 2.469 479 N HA 0.044 4.973 4.740 0.316 0.000 0.239 479 N C -1.591 173.974 175.510 0.091 0.000 1.053 479 N CA -1.340 51.785 53.050 0.126 0.000 0.937 479 N CB 1.083 39.661 38.487 0.151 0.000 1.163 479 N HN -0.091 nan 8.380 nan 0.000 0.509 480 P HA -0.195 nan 4.420 nan 0.000 0.218 480 P C 0.912 178.235 177.300 0.039 0.000 1.152 480 P CA 1.439 64.566 63.100 0.044 0.000 0.857 480 P CB 0.075 31.781 31.700 0.010 0.000 0.787 481 S N -2.323 113.397 115.700 0.032 0.000 2.607 481 S HA -0.006 4.654 4.470 0.316 0.000 0.224 481 S C 1.416 176.032 174.600 0.028 0.000 0.969 481 S CA 0.348 58.560 58.200 0.020 0.000 0.927 481 S CB -0.612 62.598 63.200 0.017 0.000 0.772 481 S HN 0.055 nan 8.310 nan 0.000 0.533 482 D N 1.351 121.782 120.400 0.052 0.000 2.389 482 D HA 0.150 4.980 4.640 0.316 0.000 0.206 482 D C 0.269 176.598 176.300 0.048 0.000 1.055 482 D CA 0.120 54.154 54.000 0.057 0.000 0.856 482 D CB 0.377 41.232 40.800 0.092 0.000 0.957 482 D HN 0.450 nan 8.370 nan 0.000 0.509 483 R N 2.056 122.586 120.500 0.050 0.000 2.308 483 R HA 0.265 4.795 4.340 0.316 0.000 0.305 483 R C -2.218 174.065 176.300 -0.028 0.000 1.053 483 R CA -1.399 54.721 56.100 0.032 0.000 0.957 483 R CB 0.926 31.273 30.300 0.078 0.000 1.022 483 R HN 0.014 nan 8.270 nan 0.000 0.461 484 P HA -0.048 nan 4.420 nan 0.000 0.269 484 P C -0.487 176.728 177.300 -0.141 0.000 1.215 484 P CA -0.165 62.885 63.100 -0.083 0.000 0.780 484 P CB 0.965 32.614 31.700 -0.084 0.000 0.898 485 S N 0.802 116.415 115.700 -0.145 0.000 2.646 485 S HA 0.257 4.917 4.470 0.316 0.000 0.276 485 S C 1.097 175.604 174.600 -0.155 0.000 1.222 485 S CA -0.475 57.592 58.200 -0.221 0.000 1.014 485 S CB 0.064 63.181 63.200 -0.138 0.000 0.991 485 S HN 0.194 nan 8.310 nan 0.000 0.533 486 F N 0.978 120.868 119.950 -0.100 0.000 2.236 486 F HA -0.027 4.691 4.527 0.317 0.000 0.302 486 F C 2.645 178.397 175.800 -0.080 0.000 1.073 486 F CA 0.871 58.784 58.000 -0.146 0.000 1.336 486 F CB -1.475 37.457 39.000 -0.114 0.000 1.040 486 F HN 0.784 nan 8.300 nan 0.000 0.507 487 A N -0.234 122.648 122.820 0.102 0.000 1.897 487 A HA -0.149 4.361 4.320 0.316 0.000 0.215 487 A C 2.179 179.778 177.584 0.024 0.000 1.181 487 A CA 1.437 53.506 52.037 0.054 0.000 0.620 487 A CB -0.632 18.381 19.000 0.022 0.000 0.821 487 A HN 0.392 nan 8.150 nan 0.000 0.443 488 E N -0.348 119.841 120.200 -0.019 0.000 2.152 488 E HA -0.084 4.456 4.350 0.316 0.000 0.192 488 E C 1.814 178.352 176.600 -0.103 0.000 0.983 488 E CA 0.847 57.214 56.400 -0.055 0.000 0.818 488 E CB -0.204 29.455 29.700 -0.068 0.000 0.758 488 E HN 0.683 nan 8.360 nan 0.000 0.467 489 I N 0.775 121.279 120.570 -0.110 0.000 2.110 489 I HA -0.281 4.078 4.170 0.316 0.000 0.236 489 I C 2.653 178.617 176.117 -0.254 0.000 1.068 489 I CA 1.135 62.290 61.300 -0.242 0.000 1.333 489 I CB -0.408 37.469 38.000 -0.206 0.000 1.054 489 I HN 0.237 nan 8.210 nan 0.000 0.402 490 H N 0.846 119.855 119.070 -0.102 0.000 2.492 490 H HA -0.244 4.501 4.556 0.316 0.000 0.296 490 H C 2.081 177.389 175.328 -0.034 0.000 1.095 490 H CA 1.933 58.000 56.048 0.032 0.000 1.281 490 H CB 0.112 29.913 29.762 0.066 0.000 1.374 490 H HN 0.350 nan 8.280 nan 0.000 0.545 491 Q N 0.392 120.223 119.800 0.051 0.000 2.016 491 Q HA -0.036 4.493 4.340 0.316 0.000 0.200 491 Q C 2.489 178.404 176.000 -0.142 0.000 0.978 491 Q CA 2.036 57.834 55.803 -0.007 0.000 0.833 491 Q CB -0.516 28.198 28.738 -0.040 0.000 0.895 491 Q HN 0.436 nan 8.270 nan 0.000 0.427 492 A N -0.576 122.044 122.820 -0.334 0.000 1.933 492 A HA -0.113 4.397 4.320 0.316 0.000 0.218 492 A C 1.839 178.961 177.584 -0.770 0.000 1.175 492 A CA 1.343 53.020 52.037 -0.601 0.000 0.628 492 A CB -0.843 17.662 19.000 -0.824 0.000 0.814 492 A HN 0.457 nan 8.150 nan 0.000 0.444 493 F N 0.603 120.207 119.950 -0.577 0.000 2.134 493 F HA -0.083 4.633 4.527 0.316 0.000 0.299 493 F C 2.378 178.027 175.800 -0.251 0.000 1.097 493 F CA 1.226 58.959 58.000 -0.444 0.000 1.264 493 F CB -0.597 38.228 39.000 -0.291 0.000 1.001 493 F HN 0.237 nan 8.300 nan 0.000 0.479 494 E N -0.347 119.847 120.200 -0.009 0.000 2.333 494 E HA -0.114 4.426 4.350 0.316 0.000 0.198 494 E C 1.144 177.756 176.600 0.021 0.000 1.007 494 E CA 1.482 57.900 56.400 0.030 0.000 0.845 494 E CB -0.577 29.186 29.700 0.104 0.000 0.766 494 E HN 0.400 nan 8.360 nan 0.000 0.507 495 T N -0.992 113.546 114.554 -0.026 0.000 3.252 495 T HA 0.195 4.735 4.350 0.316 0.000 0.286 495 T C 0.598 175.314 174.700 0.027 0.000 1.013 495 T CA -0.427 61.671 62.100 -0.003 0.000 0.914 495 T CB 0.324 69.182 68.868 -0.017 0.000 1.131 495 T HN -0.113 nan 8.240 nan 0.000 0.529 496 M N 1.018 120.658 119.600 0.067 0.000 2.393 496 M HA -0.196 4.474 4.480 0.316 0.000 0.201 496 M C -0.242 176.284 176.300 0.378 0.000 0.403 496 M CA 0.401 55.848 55.300 0.244 0.000 0.471 496 M CB -2.521 30.186 32.600 0.178 0.000 1.669 496 M HN 0.600 nan 8.290 nan 0.000 0.864 497 F N -1.250 118.727 119.950 0.045 0.000 3.100 497 F HA -0.259 4.458 4.527 0.316 0.000 0.283 497 F C 1.011 176.815 175.800 0.007 0.000 0.900 497 F CA 1.757 59.761 58.000 0.007 0.000 1.010 497 F CB -1.705 37.301 39.000 0.010 0.000 1.029 497 F HN 0.641 nan 8.300 nan 0.000 0.637 498 Q N 1.270 121.134 119.800 0.107 0.000 2.363 498 Q HA 0.398 4.928 4.340 0.316 0.000 0.265 498 Q C -0.264 175.754 176.000 0.031 0.000 1.032 498 Q CA -0.478 55.370 55.803 0.075 0.000 0.746 498 Q CB 1.047 29.830 28.738 0.075 0.000 1.237 498 Q HN 0.277 nan 8.270 nan 0.000 0.475 499 E N 0.753 120.967 120.200 0.023 0.000 2.276 499 E HA -0.128 4.411 4.350 0.316 0.000 0.222 499 E C -1.355 175.237 176.600 -0.013 0.000 1.229 499 E CA 0.932 57.336 56.400 0.007 0.000 0.684 499 E CB -1.869 27.837 29.700 0.009 0.000 1.198 499 E HN 0.661 nan 8.360 nan 0.000 0.400 500 S N 0.000 115.687 115.700 -0.022 0.000 2.498 500 S HA 0.000 4.660 4.470 0.316 0.000 0.327 500 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 500 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517