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 2pb9_1_A DATA FIRST_RESID 268 DATA SEQUENCE EKWRIYEELT NAVREFESIN PVRLIPEVGT NFVYSLPLPY ARSTKDVAGV DATA SEQUENCE KGRIVKYGNS VKAVGPVEFG ASDHLARAVL TYXRFYPEYR SAINIRYSRE DATA SEQUENCE IIEEIIEIAQ ERGFKVSFYD RREEPEEIKA KEGATIPWGI ETAIKRIKER DATA SEQUENCE PDIIYHLGDV GKEPXILVFG RNPREVLEKI KXLI 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.640 176.600 0.066 0.000 1.382 268 E CA 0.000 56.419 56.400 0.032 0.000 0.976 268 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 269 K N 1.004 121.440 120.400 0.060 0.000 2.052 269 K HA -0.215 4.103 4.320 -0.004 0.000 0.215 269 K C 1.849 178.622 176.600 0.288 0.000 1.053 269 K CA 2.235 58.621 56.287 0.164 0.000 0.934 269 K CB -0.387 32.139 32.500 0.043 0.000 0.717 269 K HN 0.455 nan 8.250 nan 0.000 0.450 270 W N 2.308 123.672 121.300 0.107 0.000 2.335 270 W HA -0.253 4.406 4.660 -0.001 0.000 0.311 270 W C 2.095 178.716 176.519 0.170 0.000 1.213 270 W CA 1.537 58.968 57.345 0.143 0.000 1.274 270 W CB -0.224 29.284 29.460 0.080 0.000 1.148 270 W HN 0.121 nan 8.180 nan 0.000 0.498 271 R N 0.529 121.083 120.500 0.090 0.000 2.105 271 R HA -0.202 4.136 4.340 -0.004 0.000 0.239 271 R C 2.287 178.556 176.300 -0.053 0.000 1.135 271 R CA 2.198 58.290 56.100 -0.013 0.000 0.967 271 R CB -0.699 29.654 30.300 0.088 0.000 0.861 271 R HN 0.250 nan 8.270 nan 0.000 0.442 272 I N -0.272 120.284 120.570 -0.024 0.000 2.202 272 I HA -0.288 3.879 4.170 -0.004 0.000 0.242 272 I C 2.260 178.335 176.117 -0.070 0.000 1.091 272 I CA 1.308 62.559 61.300 -0.082 0.000 1.368 272 I CB -0.543 37.379 38.000 -0.130 0.000 1.058 272 I HN 0.238 nan 8.210 nan 0.000 0.410 273 Y N 1.965 122.127 120.300 -0.231 0.000 2.224 273 Y HA -0.234 4.313 4.550 -0.005 0.000 0.289 273 Y C 2.505 178.132 175.900 -0.455 0.000 1.146 273 Y CA 1.587 59.477 58.100 -0.350 0.000 1.182 273 Y CB -0.077 38.198 38.460 -0.308 0.000 0.983 273 Y HN 0.112 nan 8.280 nan 0.000 0.524 274 E N 0.491 120.299 120.200 -0.654 0.000 2.028 274 E HA -0.168 4.180 4.350 -0.004 0.000 0.190 274 E C 2.091 178.442 176.600 -0.416 0.000 0.984 274 E CA 1.419 57.419 56.400 -0.667 0.000 0.800 274 E CB -0.252 29.063 29.700 -0.642 0.000 0.758 274 E HN 0.670 nan 8.360 nan 0.000 0.448 275 E N 0.573 120.616 120.200 -0.262 0.000 2.118 275 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 275 E C 2.131 178.558 176.600 -0.289 0.000 0.992 275 E CA 0.675 56.960 56.400 -0.192 0.000 0.804 275 E CB -0.081 29.581 29.700 -0.063 0.000 0.741 275 E HN 0.033 nan 8.360 nan 0.000 0.458 276 L N 0.795 121.824 121.223 -0.322 0.000 2.044 276 L HA -0.079 4.258 4.340 -0.004 0.000 0.205 276 L C 2.236 178.825 176.870 -0.468 0.000 1.075 276 L CA 1.879 56.431 54.840 -0.479 0.000 0.747 276 L CB -0.788 41.027 42.059 -0.407 0.000 0.903 276 L HN -0.035 nan 8.230 nan 0.000 0.435 277 T N 0.412 114.660 114.554 -0.511 0.000 2.803 277 T HA -0.147 4.201 4.350 -0.004 0.000 0.269 277 T C 1.699 176.215 174.700 -0.306 0.000 1.052 277 T CA 1.526 63.337 62.100 -0.481 0.000 1.136 277 T CB -0.311 68.097 68.868 -0.767 0.000 0.864 277 T HN 0.399 nan 8.240 nan 0.000 0.467 278 N N 1.202 119.736 118.700 -0.277 0.000 2.109 278 N HA 0.047 4.785 4.740 -0.004 0.000 0.188 278 N C 2.282 177.727 175.510 -0.107 0.000 1.034 278 N CA 1.251 54.203 53.050 -0.164 0.000 0.846 278 N CB -0.637 37.766 38.487 -0.140 0.000 1.010 278 N HN 0.393 nan 8.380 nan 0.000 0.425 279 A N 1.233 123.966 122.820 -0.145 0.000 1.917 279 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 279 A C 2.532 180.182 177.584 0.110 0.000 1.182 279 A CA 1.591 53.612 52.037 -0.025 0.000 0.633 279 A CB -0.937 17.968 19.000 -0.158 0.000 0.819 279 A HN 0.116 nan 8.150 nan 0.000 0.448 280 V N -0.266 119.642 119.914 -0.009 0.000 2.407 280 V HA -0.258 3.860 4.120 -0.004 0.000 0.248 280 V C 2.643 178.815 176.094 0.130 0.000 1.055 280 V CA 2.296 64.661 62.300 0.109 0.000 1.049 280 V CB -0.789 31.014 31.823 -0.033 0.000 0.662 280 V HN 0.594 nan 8.190 nan 0.000 0.455 281 R N -0.297 120.221 120.500 0.030 0.000 2.075 281 R HA -0.183 4.155 4.340 -0.004 0.000 0.232 281 R C 2.428 178.754 176.300 0.044 0.000 1.126 281 R CA 1.839 57.950 56.100 0.019 0.000 0.963 281 R CB -0.135 30.150 30.300 -0.024 0.000 0.858 281 R HN 0.671 nan 8.270 nan 0.000 0.435 282 E N -0.480 119.755 120.200 0.059 0.000 2.107 282 E HA -0.199 4.149 4.350 -0.004 0.000 0.191 282 E C 1.709 178.363 176.600 0.090 0.000 0.982 282 E CA 0.833 57.267 56.400 0.057 0.000 0.809 282 E CB -0.168 29.564 29.700 0.053 0.000 0.756 282 E HN 0.272 nan 8.360 nan 0.000 0.459 283 F N 2.131 122.098 119.950 0.029 0.000 2.091 283 F HA -0.212 4.312 4.527 -0.004 0.000 0.299 283 F C 1.884 177.684 175.800 -0.001 0.000 1.103 283 F CA 2.060 60.071 58.000 0.020 0.000 1.228 283 F CB -0.142 38.892 39.000 0.058 0.000 0.984 283 F HN 0.039 nan 8.300 nan 0.000 0.477 284 E N -0.110 120.078 120.200 -0.021 0.000 2.051 284 E HA -0.234 4.114 4.350 -0.004 0.000 0.192 284 E C 2.429 178.938 176.600 -0.151 0.000 0.991 284 E CA 1.698 58.024 56.400 -0.123 0.000 0.799 284 E CB -0.410 29.293 29.700 0.005 0.000 0.748 284 E HN 0.552 nan 8.360 nan 0.000 0.449 285 S N 1.813 117.462 115.700 -0.084 0.000 2.370 285 S HA -0.183 4.285 4.470 -0.004 0.000 0.226 285 S C 2.190 176.727 174.600 -0.104 0.000 1.033 285 S CA 1.360 59.517 58.200 -0.072 0.000 1.011 285 S CB -0.876 62.302 63.200 -0.037 0.000 0.852 285 S HN 0.474 nan 8.310 nan 0.000 0.457 286 I N -0.418 120.066 120.570 -0.143 0.000 3.334 286 I HA 0.125 4.293 4.170 -0.004 0.000 0.282 286 I C 0.542 176.541 176.117 -0.198 0.000 1.313 286 I CA 0.734 61.944 61.300 -0.150 0.000 1.396 286 I CB -1.548 36.368 38.000 -0.140 0.000 1.054 286 I HN 0.312 nan 8.210 nan 0.000 0.495 287 N N 2.474 121.026 118.700 -0.247 0.000 2.642 287 N HA -0.126 4.612 4.740 -0.004 0.000 0.269 287 N C -2.143 173.220 175.510 -0.244 0.000 1.073 287 N CA 0.498 53.412 53.050 -0.227 0.000 0.748 287 N CB -0.403 38.011 38.487 -0.122 0.000 0.894 287 N HN 0.448 nan 8.380 nan 0.000 0.548 288 P HA 0.135 nan 4.420 nan 0.000 0.225 288 P C 0.790 178.003 177.300 -0.146 0.000 1.830 288 P CA -0.402 62.528 63.100 -0.283 0.000 1.051 288 P CB 0.351 31.786 31.700 -0.442 0.000 1.929 289 V N 3.107 122.965 119.914 -0.094 0.000 2.379 289 V HA -0.231 3.887 4.120 -0.004 0.000 0.245 289 V C 2.812 178.896 176.094 -0.016 0.000 1.044 289 V CA 1.990 64.268 62.300 -0.037 0.000 1.036 289 V CB -1.130 30.675 31.823 -0.029 0.000 0.664 289 V HN 0.386 nan 8.190 nan 0.000 0.453 290 R N 1.019 121.502 120.500 -0.030 0.000 2.193 290 R HA -0.068 4.269 4.340 -0.004 0.000 0.229 290 R C 1.825 178.114 176.300 -0.017 0.000 1.110 290 R CA 1.509 57.593 56.100 -0.026 0.000 0.988 290 R CB -0.541 29.735 30.300 -0.039 0.000 0.871 290 R HN 0.440 nan 8.270 nan 0.000 0.458 291 L N 0.985 122.208 121.223 -0.001 0.000 2.567 291 L HA 0.229 4.566 4.340 -0.004 0.000 0.225 291 L C 0.453 177.354 176.870 0.052 0.000 1.119 291 L CA -0.246 54.607 54.840 0.022 0.000 0.871 291 L CB 0.063 42.152 42.059 0.050 0.000 1.036 291 L HN 0.112 nan 8.230 nan 0.000 0.459 292 I N 2.616 123.224 120.570 0.063 0.000 2.352 292 I HA 0.204 4.372 4.170 -0.004 0.000 0.290 292 I C -1.782 174.364 176.117 0.048 0.000 1.036 292 I CA -1.984 59.361 61.300 0.076 0.000 1.336 292 I CB 0.709 38.765 38.000 0.094 0.000 1.407 292 I HN -0.156 nan 8.210 nan 0.000 0.497 293 P HA 0.151 nan 4.420 nan 0.000 0.289 293 P C 0.380 177.708 177.300 0.047 0.000 1.299 293 P CA -0.203 62.922 63.100 0.043 0.000 0.766 293 P CB 1.344 33.070 31.700 0.044 0.000 1.226 294 E N -0.311 119.918 120.200 0.047 0.000 2.158 294 E HA -0.056 4.291 4.350 -0.004 0.000 0.191 294 E C 1.611 178.242 176.600 0.052 0.000 0.982 294 E CA 1.071 57.499 56.400 0.048 0.000 0.823 294 E CB -0.678 29.049 29.700 0.044 0.000 0.766 294 E HN 0.314 nan 8.360 nan 0.000 0.468 295 V N -2.187 117.762 119.914 0.059 0.000 3.380 295 V HA 0.284 4.401 4.120 -0.004 0.000 0.268 295 V C 0.943 177.071 176.094 0.056 0.000 1.168 295 V CA 0.688 63.026 62.300 0.064 0.000 1.156 295 V CB -0.844 31.029 31.823 0.085 0.000 0.785 295 V HN 0.177 nan 8.190 nan 0.000 0.487 296 G N -0.570 108.261 108.800 0.052 0.000 2.663 296 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.686 296 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.686 296 G C -0.499 174.421 174.900 0.033 0.000 1.246 296 G CA -0.341 44.787 45.100 0.047 0.000 0.795 296 G HN 0.566 nan 8.290 nan 0.000 0.627 297 T N 1.198 115.766 114.554 0.023 0.000 2.794 297 T HA 0.590 4.937 4.350 -0.004 0.000 0.280 297 T C 0.367 175.038 174.700 -0.049 0.000 0.987 297 T CA -0.358 61.723 62.100 -0.031 0.000 0.993 297 T CB 1.212 70.041 68.868 -0.065 0.000 0.939 297 T HN 0.679 nan 8.240 nan 0.000 0.449 298 N N 1.826 120.491 118.700 -0.059 0.000 2.314 298 N HA 0.572 5.309 4.740 -0.004 0.000 0.304 298 N C -1.622 173.877 175.510 -0.018 0.000 1.073 298 N CA -0.674 52.361 53.050 -0.025 0.000 0.822 298 N CB 1.489 39.976 38.487 0.001 0.000 1.280 298 N HN 0.527 nan 8.380 nan 0.000 0.489 299 F N 4.453 124.286 119.950 -0.194 0.000 2.477 299 F HA 0.484 5.009 4.527 -0.002 0.000 0.335 299 F C -0.437 175.273 175.800 -0.150 0.000 1.130 299 F CA -0.866 56.998 58.000 -0.227 0.000 0.948 299 F CB 0.942 39.760 39.000 -0.304 0.000 1.154 299 F HN 0.192 nan 8.300 nan 0.000 0.439 300 V N 3.719 123.769 119.914 0.228 0.000 3.046 300 V HA 0.647 4.765 4.120 -0.004 0.000 0.316 300 V C -2.140 174.003 176.094 0.082 0.000 1.104 300 V CA -0.709 61.626 62.300 0.059 0.000 1.006 300 V CB 2.169 34.040 31.823 0.080 0.000 1.058 300 V HN 0.689 nan 8.190 nan 0.000 0.440 301 Y N 1.678 121.910 120.300 -0.112 0.000 2.307 301 Y HA 0.672 5.220 4.550 -0.003 0.000 0.323 301 Y C -0.129 175.775 175.900 0.007 0.000 1.100 301 Y CA -0.731 57.321 58.100 -0.080 0.000 1.140 301 Y CB 1.478 39.827 38.460 -0.186 0.000 1.159 301 Y HN 1.113 nan 8.280 nan 0.000 0.436 302 S N 4.919 120.744 115.700 0.210 0.000 2.652 302 S HA 0.693 5.160 4.470 -0.004 0.000 0.270 302 S C -0.320 174.274 174.600 -0.010 0.000 1.243 302 S CA -0.486 57.785 58.200 0.118 0.000 0.999 302 S CB 0.537 63.845 63.200 0.180 0.000 0.973 302 S HN 0.647 nan 8.310 nan 0.000 0.544 303 L N 3.338 124.607 121.223 0.077 0.000 2.439 303 L HA 0.427 4.765 4.340 -0.004 0.000 0.261 303 L C -1.773 175.143 176.870 0.078 0.000 1.153 303 L CA -2.053 52.814 54.840 0.045 0.000 0.808 303 L CB 0.734 42.835 42.059 0.070 0.000 1.126 303 L HN 0.581 nan 8.230 nan 0.000 0.460 304 P HA 0.150 nan 4.420 nan 0.000 0.274 304 P C -0.908 176.443 177.300 0.085 0.000 1.237 304 P CA -0.547 62.611 63.100 0.098 0.000 0.793 304 P CB 0.666 32.426 31.700 0.099 0.000 0.977 305 L N 2.909 124.151 121.223 0.032 0.000 2.464 305 L HA 0.217 4.555 4.340 -0.004 0.000 0.264 305 L C -0.661 176.094 176.870 -0.191 0.000 1.199 305 L CA -0.877 53.930 54.840 -0.055 0.000 0.818 305 L CB -1.005 41.029 42.059 -0.042 0.000 1.102 305 L HN 0.388 nan 8.230 nan 0.000 0.473 306 P HA -0.019 nan 4.420 nan 0.000 0.257 306 P C 0.605 177.725 177.300 -0.300 0.000 1.281 306 P CA 0.499 63.409 63.100 -0.317 0.000 0.826 306 P CB 0.132 31.635 31.700 -0.328 0.000 1.237 307 Y N 1.063 121.360 120.300 -0.005 0.000 2.509 307 Y HA 0.146 4.694 4.550 -0.003 0.000 0.293 307 Y C 1.841 177.738 175.900 -0.005 0.000 1.133 307 Y CA -0.095 57.996 58.100 -0.015 0.000 1.283 307 Y CB -1.092 37.349 38.460 -0.032 0.000 1.001 307 Y HN -0.037 nan 8.280 nan 0.000 0.555 308 A N 0.812 123.700 122.820 0.114 0.000 2.915 308 A HA 0.330 4.647 4.320 -0.004 0.000 0.292 308 A C 1.522 179.150 177.584 0.074 0.000 1.632 308 A CA -0.245 51.853 52.037 0.101 0.000 1.337 308 A CB -0.358 18.705 19.000 0.105 0.000 1.111 308 A HN 0.244 nan 8.150 nan 0.000 0.569 309 R N 0.722 121.266 120.500 0.073 0.000 2.335 309 R HA 0.152 4.489 4.340 -0.004 0.000 0.210 309 R C 0.321 176.658 176.300 0.061 0.000 0.892 309 R CA 1.082 57.214 56.100 0.054 0.000 1.048 309 R CB 0.144 30.470 30.300 0.044 0.000 1.067 309 R HN 0.697 nan 8.270 nan 0.000 0.524 310 S N -3.208 112.538 115.700 0.075 0.000 2.625 310 S HA 0.149 4.616 4.470 -0.004 0.000 0.271 310 S C 0.681 175.341 174.600 0.099 0.000 1.161 310 S CA -0.164 58.084 58.200 0.079 0.000 0.820 310 S CB 0.934 64.173 63.200 0.065 0.000 1.137 310 S HN 0.127 nan 8.310 nan 0.000 0.470 311 T N -1.221 113.392 114.554 0.100 0.000 2.977 311 T HA -0.026 4.322 4.350 -0.004 0.000 0.271 311 T C 1.286 176.060 174.700 0.123 0.000 1.105 311 T CA 1.251 63.417 62.100 0.111 0.000 1.116 311 T CB -0.526 68.400 68.868 0.096 0.000 0.878 311 T HN 0.508 nan 8.240 nan 0.000 0.509 312 K N 1.322 121.788 120.400 0.110 0.000 2.288 312 K HA 0.030 4.348 4.320 -0.004 0.000 0.201 312 K C 1.389 178.088 176.600 0.164 0.000 1.048 312 K CA 0.855 57.215 56.287 0.122 0.000 0.956 312 K CB -0.042 32.503 32.500 0.075 0.000 0.746 312 K HN 0.455 nan 8.250 nan 0.000 0.461 313 D N -0.200 120.289 120.400 0.148 0.000 2.325 313 D HA 0.025 4.663 4.640 -0.004 0.000 0.225 313 D C -0.548 175.926 176.300 0.290 0.000 1.096 313 D CA 0.209 54.297 54.000 0.147 0.000 0.844 313 D CB 0.529 41.386 40.800 0.094 0.000 0.925 313 D HN -0.143 nan 8.370 nan 0.000 0.513 314 V N 0.922 121.025 119.914 0.316 0.000 2.540 314 V HA 0.599 4.716 4.120 -0.004 0.000 0.302 314 V C 0.034 176.200 176.094 0.121 0.000 1.035 314 V CA -1.273 61.168 62.300 0.236 0.000 0.873 314 V CB 1.884 33.800 31.823 0.154 0.000 0.992 314 V HN 0.048 nan 8.190 nan 0.000 0.428 315 A N 3.134 125.865 122.820 -0.147 0.000 2.301 315 A HA 0.913 5.231 4.320 -0.004 0.000 0.298 315 A C 0.380 177.832 177.584 -0.220 0.000 1.185 315 A CA 0.270 52.011 52.037 -0.494 0.000 0.830 315 A CB 0.884 19.310 19.000 -0.957 0.000 1.112 315 A HN 1.230 nan 8.150 nan 0.000 0.508 316 G N -0.271 108.424 108.800 -0.176 0.000 2.766 316 G HA2 0.538 4.496 3.960 -0.004 0.000 0.288 316 G HA3 0.538 4.496 3.960 -0.004 0.000 0.288 316 G C -1.273 173.569 174.900 -0.095 0.000 1.408 316 G CA -0.529 44.512 45.100 -0.098 0.000 0.852 316 G HN 0.821 nan 8.290 nan 0.000 0.487 317 V N 1.074 120.952 119.914 -0.060 0.000 2.432 317 V HA 0.281 4.398 4.120 -0.004 0.000 0.271 317 V C 0.674 176.751 176.094 -0.028 0.000 1.046 317 V CA -0.586 61.685 62.300 -0.048 0.000 0.945 317 V CB 1.146 32.950 31.823 -0.030 0.000 0.992 317 V HN 0.683 nan 8.190 nan 0.000 0.471 318 K N 4.000 124.387 120.400 -0.023 0.000 2.336 318 K HA 0.387 4.705 4.320 -0.004 0.000 0.290 318 K C 1.102 177.697 176.600 -0.009 0.000 1.067 318 K CA 0.924 57.204 56.287 -0.011 0.000 0.962 318 K CB -0.211 32.288 32.500 -0.002 0.000 1.008 318 K HN 1.071 nan 8.250 nan 0.000 0.467 319 G N 3.844 112.640 108.800 -0.007 0.000 2.176 319 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.232 319 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.232 319 G C -0.109 174.792 174.900 0.001 0.000 0.986 319 G CA -0.010 45.088 45.100 -0.003 0.000 0.643 319 G HN 0.835 nan 8.290 nan 0.000 0.522 320 R N -1.586 118.913 120.500 -0.002 0.000 3.773 320 R HA -0.192 4.146 4.340 -0.004 0.000 0.514 320 R C -0.019 176.290 176.300 0.015 0.000 0.241 320 R CA 1.375 57.478 56.100 0.005 0.000 1.604 320 R CB -1.117 29.190 30.300 0.011 0.000 1.012 320 R HN 0.604 nan 8.270 nan 0.000 0.561 321 I N 1.383 121.972 120.570 0.032 0.000 2.410 321 I HA 0.416 4.583 4.170 -0.004 0.000 0.286 321 I C 0.134 176.298 176.117 0.079 0.000 1.009 321 I CA -0.935 60.405 61.300 0.067 0.000 1.111 321 I CB 1.690 39.772 38.000 0.137 0.000 1.262 321 I HN 0.385 nan 8.210 nan 0.000 0.443 322 V N 2.341 122.296 119.914 0.068 0.000 2.994 322 V HA 0.546 4.664 4.120 -0.004 0.000 0.318 322 V C -0.024 176.135 176.094 0.108 0.000 1.085 322 V CA -1.140 61.209 62.300 0.082 0.000 0.998 322 V CB 1.653 33.520 31.823 0.074 0.000 1.063 322 V HN 0.603 nan 8.190 nan 0.000 0.447 323 K N 1.710 122.174 120.400 0.106 0.000 2.447 323 K HA 0.175 4.492 4.320 -0.004 0.000 0.281 323 K C -0.742 175.970 176.600 0.188 0.000 1.031 323 K CA 0.131 56.485 56.287 0.112 0.000 1.019 323 K CB 0.397 32.939 32.500 0.070 0.000 0.918 323 K HN 0.766 nan 8.250 nan 0.000 0.476 324 Y N 1.841 122.145 120.300 0.006 0.000 2.854 324 Y HA 0.217 4.765 4.550 -0.003 0.000 0.174 324 Y C 1.580 177.479 175.900 -0.002 0.000 0.895 324 Y CA 0.691 58.794 58.100 0.004 0.000 1.392 324 Y CB -0.631 37.830 38.460 0.003 0.000 1.071 324 Y HN 0.626 nan 8.280 nan 0.000 0.446 325 G N 0.001 108.718 108.800 -0.139 0.000 2.948 325 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.174 325 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.174 325 G C 0.089 174.960 174.900 -0.049 0.000 1.839 325 G CA 0.347 45.346 45.100 -0.169 0.000 0.908 325 G HN 0.380 nan 8.290 nan 0.000 0.419 326 N N 0.367 119.047 118.700 -0.034 0.000 2.575 326 N HA 0.211 4.948 4.740 -0.004 0.000 0.275 326 N C -0.134 175.374 175.510 -0.004 0.000 1.202 326 N CA 0.250 53.288 53.050 -0.020 0.000 0.945 326 N CB -0.139 38.332 38.487 -0.027 0.000 1.247 326 N HN 0.433 nan 8.380 nan 0.000 0.510 327 S N -2.068 113.649 115.700 0.028 0.000 2.800 327 S HA 0.644 5.111 4.470 -0.004 0.000 0.293 327 S C -0.597 174.049 174.600 0.076 0.000 1.209 327 S CA -0.519 57.703 58.200 0.037 0.000 0.884 327 S CB 1.041 64.275 63.200 0.057 0.000 1.244 327 S HN 0.150 nan 8.310 nan 0.000 0.540 328 V N -1.430 118.514 119.914 0.051 0.000 3.074 328 V HA 0.942 5.059 4.120 -0.004 0.000 0.314 328 V C -1.011 175.107 176.094 0.040 0.000 1.117 328 V CA -0.763 61.576 62.300 0.065 0.000 1.014 328 V CB 1.547 33.388 31.823 0.029 0.000 1.057 328 V HN 1.259 nan 8.190 nan 0.000 0.438 329 K N 1.962 122.370 120.400 0.012 0.000 2.535 329 K HA 0.776 5.094 4.320 -0.004 0.000 0.251 329 K C -0.880 175.692 176.600 -0.048 0.000 0.942 329 K CA -0.263 55.962 56.287 -0.103 0.000 0.798 329 K CB 2.146 34.404 32.500 -0.402 0.000 1.267 329 K HN 1.382 nan 8.250 nan 0.000 0.434 330 A N 3.804 126.605 122.820 -0.033 0.000 2.310 330 A HA 0.247 4.565 4.320 -0.004 0.000 0.300 330 A C 0.970 178.525 177.584 -0.049 0.000 1.269 330 A CA -0.524 51.507 52.037 -0.010 0.000 0.909 330 A CB 0.557 19.561 19.000 0.006 0.000 1.144 330 A HN 0.586 nan 8.150 nan 0.000 0.540 331 V N 3.042 122.932 119.914 -0.040 0.000 2.469 331 V HA -0.027 4.091 4.120 -0.004 0.000 0.251 331 V C 1.606 177.680 176.094 -0.034 0.000 1.064 331 V CA 2.157 64.429 62.300 -0.046 0.000 1.066 331 V CB -1.130 30.680 31.823 -0.022 0.000 0.667 331 V HN 1.022 nan 8.190 nan 0.000 0.461 332 G N -0.999 107.788 108.800 -0.023 0.000 2.870 332 G HA2 0.606 4.564 3.960 -0.004 0.000 0.299 332 G HA3 0.606 4.564 3.960 -0.004 0.000 0.299 332 G C -3.039 171.855 174.900 -0.011 0.000 1.324 332 G CA -0.630 44.462 45.100 -0.013 0.000 0.808 332 G HN 0.088 nan 8.290 nan 0.000 0.535 333 P HA 0.477 nan 4.420 nan 0.000 0.281 333 P C -0.527 176.778 177.300 0.008 0.000 1.281 333 P CA -0.414 62.699 63.100 0.022 0.000 0.811 333 P CB 1.764 33.505 31.700 0.069 0.000 1.154 334 V N 1.169 121.090 119.914 0.010 0.000 2.530 334 V HA 0.217 4.335 4.120 -0.004 0.000 0.282 334 V C 0.568 176.678 176.094 0.026 0.000 1.048 334 V CA 0.338 62.610 62.300 -0.047 0.000 0.997 334 V CB -0.073 31.638 31.823 -0.187 0.000 0.987 334 V HN 0.561 nan 8.190 nan 0.000 0.477 335 E N 3.131 123.283 120.200 -0.080 0.000 2.366 335 E HA 0.428 4.776 4.350 -0.004 0.000 0.278 335 E C -1.587 174.921 176.600 -0.153 0.000 0.923 335 E CA -0.834 55.527 56.400 -0.065 0.000 0.761 335 E CB 2.170 31.883 29.700 0.022 0.000 1.231 335 E HN 0.422 nan 8.360 nan 0.000 0.443 336 F N 0.956 120.925 119.950 0.031 0.000 2.495 336 F HA 0.325 4.850 4.527 -0.004 0.000 0.365 336 F C 1.604 177.415 175.800 0.019 0.000 1.090 336 F CA 1.470 59.482 58.000 0.021 0.000 1.235 336 F CB 0.985 39.991 39.000 0.009 0.000 1.119 336 F HN 0.820 nan 8.300 nan 0.000 0.562 337 G N 1.712 110.609 108.800 0.162 0.000 2.157 337 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.248 337 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.248 337 G C 1.018 175.948 174.900 0.051 0.000 0.979 337 G CA 0.283 45.445 45.100 0.104 0.000 0.650 337 G HN 1.021 nan 8.290 nan 0.000 0.529 338 A N -0.173 122.661 122.820 0.023 0.000 1.897 338 A HA 0.518 4.836 4.320 -0.004 0.000 0.215 338 A C 1.773 179.354 177.584 -0.006 0.000 1.181 338 A CA 2.196 54.233 52.037 -0.001 0.000 0.620 338 A CB -0.240 18.744 19.000 -0.027 0.000 0.821 338 A HN 1.821 nan 8.150 nan 0.000 0.443 339 S N -1.108 114.593 115.700 0.001 0.000 2.554 339 S HA 0.391 4.859 4.470 -0.004 0.000 0.278 339 S C 0.313 174.923 174.600 0.016 0.000 1.242 339 S CA 0.125 58.327 58.200 0.004 0.000 1.051 339 S CB 1.490 64.704 63.200 0.023 0.000 0.986 339 S HN 0.396 nan 8.310 nan 0.000 0.502 340 D N 1.732 122.120 120.400 -0.020 0.000 2.856 340 D HA 0.122 4.760 4.640 -0.004 0.000 0.283 340 D C 1.396 177.769 176.300 0.122 0.000 1.051 340 D CA 0.774 54.774 54.000 -0.000 0.000 0.965 340 D CB -0.239 40.492 40.800 -0.115 0.000 1.201 340 D HN 0.801 nan 8.370 nan 0.000 0.474 341 H N -0.595 118.518 119.070 0.072 0.000 2.372 341 H HA 0.074 4.628 4.556 -0.004 0.000 0.301 341 H C 1.708 177.095 175.328 0.099 0.000 1.065 341 H CA 0.653 56.753 56.048 0.087 0.000 1.364 341 H CB 0.477 30.291 29.762 0.086 0.000 1.406 341 H HN 0.084 nan 8.280 nan 0.000 0.521 342 L N 0.816 122.162 121.223 0.206 0.000 2.156 342 L HA 0.016 4.353 4.340 -0.004 0.000 0.208 342 L C 2.416 179.374 176.870 0.146 0.000 1.095 342 L CA 1.163 56.086 54.840 0.139 0.000 0.770 342 L CB -0.487 41.614 42.059 0.069 0.000 0.914 342 L HN 0.203 nan 8.230 nan 0.000 0.439 343 A N -0.499 122.406 122.820 0.141 0.000 1.902 343 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 343 A C 2.397 180.085 177.584 0.174 0.000 1.181 343 A CA 1.721 53.846 52.037 0.146 0.000 0.623 343 A CB -0.452 18.622 19.000 0.123 0.000 0.818 343 A HN 0.398 nan 8.150 nan 0.000 0.443 344 R N -0.323 120.283 120.500 0.177 0.000 2.096 344 R HA -0.025 4.312 4.340 -0.004 0.000 0.235 344 R C 2.421 178.848 176.300 0.211 0.000 1.127 344 R CA 1.354 57.560 56.100 0.177 0.000 0.968 344 R CB -0.513 29.888 30.300 0.168 0.000 0.861 344 R HN 0.524 nan 8.270 nan 0.000 0.440 345 A N 0.032 122.994 122.820 0.238 0.000 1.858 345 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 345 A C 2.287 180.122 177.584 0.419 0.000 1.190 345 A CA 1.635 53.862 52.037 0.316 0.000 0.617 345 A CB -0.916 18.271 19.000 0.312 0.000 0.827 345 A HN 0.201 nan 8.150 nan 0.000 0.443 346 V N -0.615 119.520 119.914 0.369 0.000 2.427 346 V HA -0.165 3.952 4.120 -0.004 0.000 0.248 346 V C 2.413 178.732 176.094 0.376 0.000 1.051 346 V CA 1.974 64.523 62.300 0.415 0.000 1.048 346 V CB -0.407 31.588 31.823 0.288 0.000 0.666 346 V HN 0.488 nan 8.190 nan 0.000 0.456 347 L N -0.208 121.184 121.223 0.281 0.000 2.017 347 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 347 L C 2.605 179.609 176.870 0.225 0.000 1.073 347 L CA 2.683 57.658 54.840 0.224 0.000 0.745 347 L CB -1.218 40.943 42.059 0.170 0.000 0.894 347 L HN 0.341 nan 8.230 nan 0.000 0.432 348 T N -1.767 112.935 114.554 0.246 0.000 2.821 348 T HA -0.187 4.161 4.350 -0.004 0.000 0.267 348 T C 0.757 175.664 174.700 0.346 0.000 1.046 348 T CA 0.678 62.921 62.100 0.239 0.000 1.139 348 T CB -0.378 68.630 68.868 0.232 0.000 0.871 348 T HN 0.223 nan 8.240 nan 0.000 0.454 352 F N -1.235 118.539 119.950 -0.293 0.000 2.667 352 F HA 0.343 4.868 4.527 -0.004 0.000 0.288 352 F C 0.001 175.214 175.800 -0.979 0.000 1.086 352 F CA 0.223 57.822 58.000 -0.667 0.000 1.297 352 F CB 0.726 39.239 39.000 -0.811 0.000 1.059 352 F HN -0.155 nan 8.300 nan 0.000 0.624 353 Y N 1.046 121.342 120.300 -0.007 0.000 2.628 353 Y HA 0.315 4.862 4.550 -0.005 0.000 0.354 353 Y C -1.953 174.102 175.900 0.259 0.000 1.061 353 Y CA -2.593 55.556 58.100 0.082 0.000 1.251 353 Y CB 0.203 38.625 38.460 -0.064 0.000 1.098 353 Y HN -0.180 nan 8.280 nan 0.000 0.626 354 P HA -0.184 nan 4.420 nan 0.000 0.224 354 P C 0.619 178.076 177.300 0.262 0.000 1.142 354 P CA 1.450 64.677 63.100 0.212 0.000 0.778 354 P CB 0.610 32.366 31.700 0.093 0.000 0.764 355 E N -1.180 119.227 120.200 0.345 0.000 2.385 355 E HA -0.033 4.314 4.350 -0.004 0.000 0.194 355 E C 0.113 176.790 176.600 0.127 0.000 1.013 355 E CA 0.374 56.900 56.400 0.210 0.000 0.866 355 E CB -0.277 29.508 29.700 0.143 0.000 0.832 355 E HN 0.451 nan 8.360 nan 0.000 0.500 356 Y N 1.986 122.465 120.300 0.299 0.000 2.751 356 Y HA 0.170 4.719 4.550 -0.002 0.000 0.333 356 Y C 1.164 177.244 175.900 0.300 0.000 1.122 356 Y CA -0.326 57.951 58.100 0.295 0.000 1.367 356 Y CB 0.186 38.877 38.460 0.385 0.000 1.242 356 Y HN -0.070 nan 8.280 nan 0.000 0.505 357 R N -0.422 120.272 120.500 0.324 0.000 2.552 357 R HA 0.323 4.660 4.340 -0.004 0.000 0.314 357 R C 0.012 176.533 176.300 0.369 0.000 1.041 357 R CA -0.146 56.166 56.100 0.352 0.000 1.076 357 R CB 0.577 31.075 30.300 0.330 0.000 1.290 357 R HN 0.342 nan 8.270 nan 0.000 0.563 358 S N 0.011 115.851 115.700 0.233 0.000 2.570 358 S HA 0.871 5.338 4.470 -0.004 0.000 0.286 358 S C -1.327 173.328 174.600 0.091 0.000 1.099 358 S CA -0.185 58.090 58.200 0.124 0.000 0.913 358 S CB 1.968 65.108 63.200 -0.101 0.000 1.085 358 S HN 0.477 nan 8.310 nan 0.000 0.480 359 A N 2.315 125.168 122.820 0.055 0.000 2.540 359 A HA 0.810 5.128 4.320 -0.004 0.000 0.291 359 A C -1.797 175.666 177.584 -0.201 0.000 1.083 359 A CA -0.582 51.316 52.037 -0.232 0.000 0.650 359 A CB 0.618 19.328 19.000 -0.484 0.000 1.292 359 A HN 1.171 nan 8.150 nan 0.000 0.435 360 I N 0.704 121.016 120.570 -0.430 0.000 2.785 360 I HA 0.372 4.539 4.170 -0.004 0.000 0.293 360 I C -1.736 174.163 176.117 -0.364 0.000 1.446 360 I CA -0.652 60.372 61.300 -0.459 0.000 1.028 360 I CB 2.046 39.515 38.000 -0.885 0.000 1.349 360 I HN 0.910 nan 8.210 nan 0.000 0.438 361 N N 8.376 126.927 118.700 -0.249 0.000 2.408 361 N HA 0.545 5.282 4.740 -0.004 0.000 0.280 361 N C -1.124 174.312 175.510 -0.124 0.000 1.002 361 N CA -0.516 52.444 53.050 -0.149 0.000 0.907 361 N CB 2.327 40.782 38.487 -0.053 0.000 1.161 361 N HN 0.660 nan 8.380 nan 0.000 0.488 362 I N -2.426 118.093 120.570 -0.084 0.000 2.957 362 I HA 0.566 4.734 4.170 -0.004 0.000 0.310 362 I C 0.232 176.348 176.117 -0.001 0.000 1.063 362 I CA -1.403 59.872 61.300 -0.042 0.000 1.033 362 I CB 1.954 39.927 38.000 -0.045 0.000 1.230 362 I HN 0.362 nan 8.210 nan 0.000 0.447 363 R N 1.562 122.068 120.500 0.011 0.000 2.698 363 R HA 0.071 4.409 4.340 -0.004 0.000 0.266 363 R C -1.518 174.796 176.300 0.022 0.000 1.026 363 R CA 0.208 56.322 56.100 0.023 0.000 1.102 363 R CB 0.363 30.668 30.300 0.009 0.000 0.978 363 R HN 0.707 nan 8.270 nan 0.000 0.436 364 Y N 2.351 122.609 120.300 -0.070 0.000 2.420 364 Y HA 0.445 4.993 4.550 -0.004 0.000 0.334 364 Y C -0.912 174.937 175.900 -0.084 0.000 1.094 364 Y CA 0.075 58.117 58.100 -0.096 0.000 1.126 364 Y CB 1.522 39.912 38.460 -0.117 0.000 1.217 364 Y HN 0.786 nan 8.280 nan 0.000 0.462 365 S N 4.071 119.141 115.700 -1.051 0.000 2.622 365 S HA 0.248 4.716 4.470 -0.004 0.000 0.275 365 S C 0.031 174.164 174.600 -0.779 0.000 1.112 365 S CA -0.642 57.156 58.200 -0.670 0.000 0.837 365 S CB 0.957 63.989 63.200 -0.281 0.000 1.082 365 S HN 0.953 nan 8.310 nan 0.000 0.456 366 R N 1.483 121.723 120.500 -0.433 0.000 2.112 366 R HA -0.162 4.176 4.340 -0.004 0.000 0.242 366 R C 1.825 177.962 176.300 -0.272 0.000 1.137 366 R CA 1.922 57.843 56.100 -0.298 0.000 0.944 366 R CB -0.989 29.225 30.300 -0.144 0.000 0.857 366 R HN 0.782 nan 8.270 nan 0.000 0.435 367 E N 0.840 120.908 120.200 -0.220 0.000 2.038 367 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 367 E C 2.078 178.563 176.600 -0.190 0.000 1.000 367 E CA 1.898 58.197 56.400 -0.169 0.000 0.803 367 E CB -0.079 29.544 29.700 -0.130 0.000 0.750 367 E HN 0.437 nan 8.360 nan 0.000 0.448 368 I N 0.304 120.732 120.570 -0.238 0.000 2.163 368 I HA -0.259 3.909 4.170 -0.004 0.000 0.243 368 I C 2.501 178.478 176.117 -0.234 0.000 1.085 368 I CA 0.616 61.787 61.300 -0.214 0.000 1.347 368 I CB -0.255 37.612 38.000 -0.222 0.000 1.044 368 I HN 0.264 nan 8.210 nan 0.000 0.408 369 I N 1.058 121.407 120.570 -0.369 0.000 2.202 369 I HA -0.246 3.921 4.170 -0.004 0.000 0.242 369 I C 2.459 178.448 176.117 -0.213 0.000 1.091 369 I CA 1.720 62.815 61.300 -0.340 0.000 1.368 369 I CB -0.525 37.172 38.000 -0.505 0.000 1.058 369 I HN 0.139 nan 8.210 nan 0.000 0.410 370 E N 0.509 120.594 120.200 -0.193 0.000 2.058 370 E HA -0.248 4.100 4.350 -0.004 0.000 0.194 370 E C 2.110 178.653 176.600 -0.095 0.000 0.997 370 E CA 1.356 57.682 56.400 -0.123 0.000 0.801 370 E CB -0.516 29.119 29.700 -0.108 0.000 0.746 370 E HN 0.487 nan 8.360 nan 0.000 0.450 371 E N 0.445 120.587 120.200 -0.098 0.000 2.204 371 E HA -0.047 4.300 4.350 -0.004 0.000 0.194 371 E C 2.203 178.774 176.600 -0.048 0.000 0.989 371 E CA 0.366 56.725 56.400 -0.069 0.000 0.824 371 E CB -0.265 29.394 29.700 -0.068 0.000 0.756 371 E HN 0.340 nan 8.360 nan 0.000 0.477 372 I N 0.196 120.736 120.570 -0.050 0.000 2.286 372 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 372 I C 1.872 177.995 176.117 0.010 0.000 1.104 372 I CA 0.437 61.742 61.300 0.009 0.000 1.397 372 I CB -0.129 37.876 38.000 0.009 0.000 1.072 372 I HN 0.086 nan 8.210 nan 0.000 0.417 373 I N 0.871 121.424 120.570 -0.028 0.000 2.127 373 I HA -0.330 3.838 4.170 -0.004 0.000 0.241 373 I C 2.574 178.650 176.117 -0.069 0.000 1.075 373 I CA 1.750 63.033 61.300 -0.029 0.000 1.334 373 I CB -1.243 36.737 38.000 -0.033 0.000 1.040 373 I HN 0.410 nan 8.210 nan 0.000 0.405 374 E N 1.345 121.505 120.200 -0.067 0.000 2.049 374 E HA -0.248 4.100 4.350 -0.004 0.000 0.198 374 E C 2.380 178.913 176.600 -0.112 0.000 1.007 374 E CA 1.669 58.023 56.400 -0.077 0.000 0.809 374 E CB -0.098 29.566 29.700 -0.059 0.000 0.749 374 E HN 0.459 nan 8.360 nan 0.000 0.450 375 I N 0.841 121.351 120.570 -0.100 0.000 2.226 375 I HA -0.253 3.914 4.170 -0.004 0.000 0.245 375 I C 2.649 178.530 176.117 -0.394 0.000 1.100 375 I CA 0.947 62.171 61.300 -0.128 0.000 1.374 375 I CB -0.377 37.627 38.000 0.006 0.000 1.057 375 I HN 0.195 nan 8.210 nan 0.000 0.413 376 A N 0.495 123.005 122.820 -0.517 0.000 1.908 376 A HA -0.304 4.014 4.320 -0.004 0.000 0.218 376 A C 2.487 179.639 177.584 -0.721 0.000 1.181 376 A CA 2.430 53.745 52.037 -1.203 0.000 0.627 376 A CB -1.169 17.567 19.000 -0.441 0.000 0.818 376 A HN 0.474 nan 8.150 nan 0.000 0.445 377 Q N -0.137 119.453 119.800 -0.349 0.000 2.030 377 Q HA -0.261 4.077 4.340 -0.004 0.000 0.204 377 Q C 1.871 177.747 176.000 -0.208 0.000 0.986 377 Q CA 2.109 57.785 55.803 -0.212 0.000 0.843 377 Q CB -0.810 27.852 28.738 -0.126 0.000 0.904 377 Q HN 0.880 nan 8.270 nan 0.000 0.420 378 E N -0.113 119.966 120.200 -0.201 0.000 1.996 378 E HA -0.106 4.241 4.350 -0.004 0.000 0.197 378 E C 2.128 178.634 176.600 -0.155 0.000 1.002 378 E CA 0.806 57.121 56.400 -0.142 0.000 0.840 378 E CB -0.075 29.564 29.700 -0.102 0.000 0.786 378 E HN 0.351 nan 8.360 nan 0.000 0.469 379 R N 0.406 120.793 120.500 -0.188 0.000 2.397 379 R HA -0.042 4.295 4.340 -0.004 0.000 0.213 379 R C 0.399 176.628 176.300 -0.118 0.000 1.102 379 R CA 0.776 56.826 56.100 -0.082 0.000 1.040 379 R CB -1.084 29.284 30.300 0.113 0.000 0.844 379 R HN 0.415 nan 8.270 nan 0.000 0.478 380 G N 2.186 110.819 108.800 -0.279 0.000 2.331 380 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.254 380 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.254 380 G C -0.412 174.462 174.900 -0.044 0.000 0.879 380 G CA 0.510 45.504 45.100 -0.176 0.000 1.287 380 G HN 0.412 nan 8.290 nan 0.000 0.383 381 F N -1.363 118.597 119.950 0.018 0.000 2.665 381 F HA 0.807 5.332 4.527 -0.003 0.000 0.308 381 F C -0.496 175.315 175.800 0.018 0.000 1.112 381 F CA -2.636 55.374 58.000 0.017 0.000 0.972 381 F CB 0.804 39.819 39.000 0.026 0.000 1.295 381 F HN 0.094 nan 8.300 nan 0.000 0.440 382 K N 1.408 121.972 120.400 0.273 0.000 2.295 382 K HA 0.598 4.915 4.320 -0.004 0.000 0.270 382 K C -0.765 175.967 176.600 0.220 0.000 1.011 382 K CA -0.432 55.958 56.287 0.173 0.000 0.953 382 K CB 1.400 33.939 32.500 0.065 0.000 0.956 382 K HN 0.779 nan 8.250 nan 0.000 0.477 383 V N 0.371 120.398 119.914 0.188 0.000 2.569 383 V HA 0.643 4.761 4.120 -0.004 0.000 0.301 383 V C -0.823 175.396 176.094 0.208 0.000 1.044 383 V CA -0.188 62.255 62.300 0.239 0.000 0.874 383 V CB 1.773 33.772 31.823 0.294 0.000 1.002 383 V HN 0.725 nan 8.190 nan 0.000 0.424 384 S N 5.159 120.951 115.700 0.152 0.000 2.823 384 S HA 1.033 5.501 4.470 -0.004 0.000 0.316 384 S C -0.906 173.684 174.600 -0.017 0.000 1.116 384 S CA -0.122 58.080 58.200 0.003 0.000 0.911 384 S CB 1.734 64.846 63.200 -0.148 0.000 1.276 384 S HN 1.631 nan 8.310 nan 0.000 0.565 385 F N -0.672 119.137 119.950 -0.234 0.000 2.877 385 F HA 0.778 5.303 4.527 -0.004 0.000 0.319 385 F C -1.822 173.840 175.800 -0.229 0.000 1.174 385 F CA -1.419 56.281 58.000 -0.499 0.000 0.903 385 F CB 0.737 39.104 39.000 -1.055 0.000 1.357 385 F HN 0.661 nan 8.300 nan 0.000 0.472 386 Y N -0.548 119.791 120.300 0.066 0.000 2.544 386 Y HA 0.717 5.265 4.550 -0.004 0.000 0.342 386 Y C -2.219 173.843 175.900 0.270 0.000 1.062 386 Y CA -1.784 56.338 58.100 0.036 0.000 1.023 386 Y CB 1.514 39.867 38.460 -0.179 0.000 1.308 386 Y HN 0.754 nan 8.280 nan 0.000 0.457 387 D N 1.718 122.470 120.400 0.588 0.000 2.481 387 D HA 0.388 5.026 4.640 -0.004 0.000 0.246 387 D C 0.293 176.890 176.300 0.495 0.000 1.109 387 D CA -0.676 53.591 54.000 0.445 0.000 0.845 387 D CB 1.584 42.571 40.800 0.311 0.000 1.160 387 D HN 0.715 nan 8.370 nan 0.000 0.534 388 R N 2.054 122.779 120.500 0.375 0.000 2.241 388 R HA 0.004 4.342 4.340 -0.004 0.000 0.224 388 R C 1.694 178.004 176.300 0.016 0.000 1.101 388 R CA 0.817 57.006 56.100 0.149 0.000 0.995 388 R CB 0.200 30.550 30.300 0.084 0.000 0.870 388 R HN 0.349 nan 8.270 nan 0.000 0.463 389 R N 0.653 121.204 120.500 0.084 0.000 2.189 389 R HA -0.080 4.258 4.340 -0.004 0.000 0.218 389 R C 0.865 177.187 176.300 0.036 0.000 1.074 389 R CA 0.927 57.051 56.100 0.040 0.000 0.991 389 R CB 0.160 30.494 30.300 0.058 0.000 0.883 389 R HN 0.354 nan 8.270 nan 0.000 0.457 390 E N 0.490 120.755 120.200 0.109 0.000 2.444 390 E HA -0.009 4.338 4.350 -0.004 0.000 0.191 390 E C -0.360 176.270 176.600 0.049 0.000 1.041 390 E CA -0.118 56.363 56.400 0.136 0.000 0.883 390 E CB 0.383 30.236 29.700 0.254 0.000 1.024 390 E HN 0.262 nan 8.360 nan 0.000 0.470 391 E N 2.532 122.571 120.200 -0.268 0.000 2.229 391 E HA 0.146 4.494 4.350 -0.004 0.000 0.283 391 E C -2.426 173.900 176.600 -0.458 0.000 1.030 391 E CA -2.567 53.358 56.400 -0.792 0.000 0.836 391 E CB 0.763 29.758 29.700 -1.176 0.000 1.068 391 E HN -0.199 nan 8.360 nan 0.000 0.401 392 P HA -0.044 nan 4.420 nan 0.000 0.263 392 P C 0.038 177.197 177.300 -0.234 0.000 1.195 392 P CA 0.156 63.122 63.100 -0.223 0.000 0.762 392 P CB 0.789 32.395 31.700 -0.156 0.000 0.799 393 E N 4.449 124.557 120.200 -0.154 0.000 2.086 393 E HA -0.318 4.029 4.350 -0.004 0.000 0.205 393 E C 2.258 178.784 176.600 -0.124 0.000 1.027 393 E CA 2.542 58.864 56.400 -0.129 0.000 0.830 393 E CB -0.681 28.969 29.700 -0.083 0.000 0.751 393 E HN 0.533 nan 8.360 nan 0.000 0.456 394 E N 0.045 120.184 120.200 -0.101 0.000 2.086 394 E HA -0.246 4.102 4.350 -0.004 0.000 0.200 394 E C 2.036 178.576 176.600 -0.100 0.000 1.012 394 E CA 1.980 58.332 56.400 -0.080 0.000 0.812 394 E CB -1.014 28.651 29.700 -0.058 0.000 0.743 394 E HN 0.338 nan 8.360 nan 0.000 0.453 395 I N 1.054 121.534 120.570 -0.151 0.000 2.179 395 I HA -0.181 3.987 4.170 -0.004 0.000 0.242 395 I C 2.507 178.516 176.117 -0.180 0.000 1.088 395 I CA 1.821 63.016 61.300 -0.175 0.000 1.357 395 I CB -0.267 37.547 38.000 -0.310 0.000 1.051 395 I HN 0.219 nan 8.210 nan 0.000 0.409 396 K N 0.466 120.732 120.400 -0.222 0.000 2.113 396 K HA -0.211 4.107 4.320 -0.004 0.000 0.208 396 K C 2.216 178.752 176.600 -0.107 0.000 1.047 396 K CA 1.604 57.784 56.287 -0.177 0.000 0.928 396 K CB -0.442 31.956 32.500 -0.171 0.000 0.716 396 K HN 0.389 nan 8.250 nan 0.000 0.446 397 A N 1.745 124.510 122.820 -0.091 0.000 1.858 397 A HA -0.123 4.195 4.320 -0.004 0.000 0.216 397 A C 1.532 179.089 177.584 -0.044 0.000 1.190 397 A CA 1.810 53.812 52.037 -0.058 0.000 0.617 397 A CB -0.753 18.216 19.000 -0.051 0.000 0.827 397 A HN 0.345 nan 8.150 nan 0.000 0.443 398 K N 0.879 121.253 120.400 -0.045 0.000 2.383 398 K HA 0.488 4.806 4.320 -0.004 0.000 0.286 398 K C 0.071 176.659 176.600 -0.020 0.000 1.051 398 K CA 0.542 56.813 56.287 -0.025 0.000 0.974 398 K CB -1.285 31.204 32.500 -0.019 0.000 0.968 398 K HN 1.000 nan 8.250 nan 0.000 0.475 399 E N 0.696 120.893 120.200 -0.006 0.000 2.414 399 E HA 0.440 4.788 4.350 -0.004 0.000 0.263 399 E C 1.478 178.088 176.600 0.017 0.000 1.000 399 E CA 0.234 56.637 56.400 0.005 0.000 0.914 399 E CB -0.091 29.619 29.700 0.016 0.000 0.948 399 E HN 2.189 nan 8.360 nan 0.000 0.444 400 G N 0.610 109.422 108.800 0.020 0.000 2.189 400 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.267 400 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.267 400 G C 1.268 176.190 174.900 0.035 0.000 0.975 400 G CA 1.294 46.416 45.100 0.037 0.000 0.644 400 G HN 1.879 nan 8.290 nan 0.000 0.537 401 A N -0.844 121.988 122.820 0.019 0.000 2.132 401 A HA 0.432 4.749 4.320 -0.004 0.000 0.213 401 A C 2.246 179.859 177.584 0.049 0.000 1.154 401 A CA 2.220 54.277 52.037 0.033 0.000 0.753 401 A CB -0.303 18.706 19.000 0.014 0.000 0.826 401 A HN 0.534 nan 8.150 nan 0.000 0.469 402 T N 0.574 115.130 114.554 0.003 0.000 2.737 402 T HA -0.060 4.288 4.350 -0.004 0.000 0.265 402 T C 1.785 176.499 174.700 0.022 0.000 1.038 402 T CA 1.474 63.571 62.100 -0.006 0.000 1.144 402 T CB -0.348 68.473 68.868 -0.078 0.000 0.866 402 T HN 0.438 nan 8.240 nan 0.000 0.434 403 I N 1.942 122.514 120.570 0.004 0.000 2.142 403 I HA -0.132 4.035 4.170 -0.004 0.000 0.240 403 I C -0.424 175.707 176.117 0.024 0.000 1.078 403 I CA 1.256 62.563 61.300 0.013 0.000 1.343 403 I CB -1.478 36.557 38.000 0.058 0.000 1.046 403 I HN 0.215 nan 8.210 nan 0.000 0.405 404 P HA -0.230 nan 4.420 nan 0.000 0.217 404 P C 1.494 178.812 177.300 0.030 0.000 1.150 404 P CA 1.593 64.742 63.100 0.081 0.000 0.832 404 P CB -0.277 31.483 31.700 0.101 0.000 0.787 405 W N 1.828 123.049 121.300 -0.132 0.000 2.335 405 W HA -0.125 4.533 4.660 -0.004 0.000 0.311 405 W C 2.415 178.746 176.519 -0.313 0.000 1.213 405 W CA 2.855 60.093 57.345 -0.177 0.000 1.274 405 W CB -1.294 28.058 29.460 -0.181 0.000 1.148 405 W HN -0.069 nan 8.180 nan 0.000 0.498 406 G N 1.020 109.535 108.800 -0.475 0.000 2.459 406 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.217 406 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.217 406 G C 1.380 175.868 174.900 -0.685 0.000 1.183 406 G CA 1.657 45.939 45.100 -1.363 0.000 0.776 406 G HN 0.231 nan 8.290 nan 0.000 0.552 407 I N 1.374 121.783 120.570 -0.268 0.000 2.194 407 I HA -0.167 4.001 4.170 -0.004 0.000 0.246 407 I C 2.620 178.575 176.117 -0.270 0.000 1.093 407 I CA 1.371 62.637 61.300 -0.056 0.000 1.355 407 I CB -1.317 36.752 38.000 0.116 0.000 1.046 407 I HN 0.382 nan 8.210 nan 0.000 0.413 408 E N 0.243 120.236 120.200 -0.344 0.000 2.047 408 E HA -0.157 4.190 4.350 -0.004 0.000 0.191 408 E C 2.137 178.402 176.600 -0.557 0.000 0.987 408 E CA 1.773 57.887 56.400 -0.477 0.000 0.799 408 E CB -0.238 29.314 29.700 -0.248 0.000 0.752 408 E HN 0.417 nan 8.360 nan 0.000 0.449 409 T N 1.117 115.248 114.554 -0.704 0.000 2.635 409 T HA -0.244 4.104 4.350 -0.004 0.000 0.267 409 T C 2.025 176.422 174.700 -0.505 0.000 1.040 409 T CA 1.568 63.236 62.100 -0.720 0.000 1.156 409 T CB -0.348 67.796 68.868 -1.206 0.000 0.863 409 T HN 0.287 nan 8.240 nan 0.000 0.430 410 A N 0.731 123.305 122.820 -0.409 0.000 1.902 410 A HA -0.018 4.299 4.320 -0.004 0.000 0.217 410 A C 2.323 179.708 177.584 -0.332 0.000 1.181 410 A CA 1.268 53.117 52.037 -0.313 0.000 0.623 410 A CB -0.754 18.187 19.000 -0.099 0.000 0.818 410 A HN 0.539 nan 8.150 nan 0.000 0.443 411 I N -0.803 119.526 120.570 -0.401 0.000 2.252 411 I HA -0.223 3.945 4.170 -0.004 0.000 0.245 411 I C 2.253 178.121 176.117 -0.415 0.000 1.102 411 I CA 1.426 62.448 61.300 -0.464 0.000 1.385 411 I CB -0.170 37.347 38.000 -0.805 0.000 1.064 411 I HN 0.295 nan 8.210 nan 0.000 0.414 412 K N 0.064 120.204 120.400 -0.432 0.000 2.366 412 K HA -0.117 4.201 4.320 -0.004 0.000 0.198 412 K C 2.025 178.478 176.600 -0.245 0.000 1.044 412 K CA 0.329 56.429 56.287 -0.311 0.000 0.973 412 K CB -0.010 32.319 32.500 -0.284 0.000 0.767 412 K HN 0.110 nan 8.250 nan 0.000 0.475 413 R N 2.051 122.380 120.500 -0.286 0.000 2.103 413 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 413 R C 1.154 177.337 176.300 -0.195 0.000 1.132 413 R CA 1.407 57.344 56.100 -0.272 0.000 0.925 413 R CB -0.414 29.645 30.300 -0.402 0.000 0.842 413 R HN 0.229 nan 8.270 nan 0.000 0.430 414 I N -3.363 117.098 120.570 -0.180 0.000 3.078 414 I HA 0.447 4.615 4.170 -0.004 0.000 0.318 414 I C 1.105 177.166 176.117 -0.094 0.000 1.016 414 I CA -0.201 61.030 61.300 -0.114 0.000 1.130 414 I CB 1.355 39.301 38.000 -0.089 0.000 1.397 414 I HN 0.152 nan 8.210 nan 0.000 0.570 415 K N 1.935 122.300 120.400 -0.059 0.000 2.166 415 K HA 0.151 4.468 4.320 -0.004 0.000 0.201 415 K C 0.875 177.461 176.600 -0.022 0.000 1.052 415 K CA 0.740 57.003 56.287 -0.041 0.000 0.969 415 K CB -0.731 31.754 32.500 -0.025 0.000 0.761 415 K HN 0.836 nan 8.250 nan 0.000 0.459 416 E N -0.469 119.717 120.200 -0.024 0.000 2.869 416 E HA 0.329 4.676 4.350 -0.004 0.000 0.258 416 E C -0.124 176.439 176.600 -0.062 0.000 1.354 416 E CA -0.755 55.634 56.400 -0.019 0.000 1.065 416 E CB 0.433 30.125 29.700 -0.014 0.000 1.215 416 E HN 0.360 nan 8.360 nan 0.000 0.659 417 R N 1.865 122.273 120.500 -0.153 0.000 2.221 417 R HA 0.245 4.583 4.340 -0.004 0.000 0.327 417 R C -2.214 173.887 176.300 -0.331 0.000 1.033 417 R CA -1.784 54.033 56.100 -0.471 0.000 0.887 417 R CB 0.418 30.148 30.300 -0.951 0.000 1.057 417 R HN 0.314 nan 8.270 nan 0.000 0.455 418 P HA 0.102 nan 4.420 nan 0.000 0.287 418 P C -0.741 176.526 177.300 -0.055 0.000 1.307 418 P CA -0.255 62.787 63.100 -0.098 0.000 0.777 418 P CB 1.329 32.995 31.700 -0.058 0.000 0.883 419 D N 2.215 122.614 120.400 -0.003 0.000 2.224 419 D HA -0.018 4.620 4.640 -0.004 0.000 0.205 419 D C 0.522 176.929 176.300 0.178 0.000 0.965 419 D CA 1.317 55.322 54.000 0.009 0.000 0.852 419 D CB 0.372 41.073 40.800 -0.165 0.000 0.947 419 D HN 0.350 nan 8.370 nan 0.000 0.494 420 I N 1.042 121.735 120.570 0.205 0.000 2.436 420 I HA 0.298 4.466 4.170 -0.004 0.000 0.289 420 I C -0.293 176.019 176.117 0.325 0.000 1.010 420 I CA -0.412 61.054 61.300 0.277 0.000 1.098 420 I CB 2.316 40.471 38.000 0.258 0.000 1.266 420 I HN -0.233 nan 8.210 nan 0.000 0.434 421 I N 6.778 127.584 120.570 0.395 0.000 2.533 421 I HA 0.485 4.652 4.170 -0.004 0.000 0.290 421 I C -1.042 175.253 176.117 0.297 0.000 1.056 421 I CA -0.807 60.684 61.300 0.317 0.000 1.057 421 I CB 1.818 40.037 38.000 0.365 0.000 1.240 421 I HN 0.621 nan 8.210 nan 0.000 0.423 422 Y N 3.889 124.251 120.300 0.104 0.000 2.705 422 Y HA 0.845 5.393 4.550 -0.004 0.000 0.332 422 Y C -1.081 174.717 175.900 -0.170 0.000 1.157 422 Y CA -1.116 56.972 58.100 -0.021 0.000 1.091 422 Y CB 1.393 39.879 38.460 0.043 0.000 1.301 422 Y HN 0.655 nan 8.280 nan 0.000 0.488 423 H N -0.553 118.343 119.070 -0.291 0.000 3.085 423 H HA 0.589 5.142 4.556 -0.004 0.000 0.356 423 H C -1.970 173.169 175.328 -0.314 0.000 1.178 423 H CA -1.125 54.632 56.048 -0.484 0.000 1.214 423 H CB 0.812 30.073 29.762 -0.834 0.000 1.881 423 H HN 0.891 nan 8.280 nan 0.000 0.538 424 L N 1.886 122.965 121.223 -0.241 0.000 2.475 424 L HA 0.460 4.798 4.340 -0.004 0.000 0.253 424 L C 1.440 178.263 176.870 -0.077 0.000 1.198 424 L CA -0.193 54.446 54.840 -0.335 0.000 0.814 424 L CB 0.470 42.406 42.059 -0.206 0.000 1.134 424 L HN 0.975 nan 8.230 nan 0.000 0.478 425 G N -0.308 108.439 108.800 -0.088 0.000 2.667 425 G HA2 0.269 4.226 3.960 -0.004 0.000 0.250 425 G HA3 0.269 4.226 3.960 -0.004 0.000 0.250 425 G C -0.823 174.120 174.900 0.072 0.000 1.212 425 G CA -0.311 44.808 45.100 0.031 0.000 0.874 425 G HN 0.654 nan 8.290 nan 0.000 0.561 426 D N -1.522 118.928 120.400 0.084 0.000 2.579 426 D HA 0.239 4.877 4.640 -0.004 0.000 0.257 426 D C -0.298 176.030 176.300 0.046 0.000 1.176 426 D CA -0.435 53.602 54.000 0.062 0.000 0.914 426 D CB 2.258 43.097 40.800 0.066 0.000 1.431 426 D HN 0.192 nan 8.370 nan 0.000 0.454 427 V N 1.136 121.068 119.914 0.031 0.000 2.539 427 V HA 0.225 4.343 4.120 -0.004 0.000 0.300 427 V C 1.663 177.775 176.094 0.029 0.000 1.019 427 V CA 1.606 63.921 62.300 0.025 0.000 1.160 427 V CB 0.119 31.951 31.823 0.015 0.000 0.901 427 V HN 0.999 nan 8.190 nan 0.000 0.481 428 G N 4.235 113.054 108.800 0.032 0.000 2.189 428 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.267 428 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.267 428 G C 0.150 175.080 174.900 0.049 0.000 0.975 428 G CA 0.656 45.778 45.100 0.036 0.000 0.644 428 G HN 0.679 nan 8.290 nan 0.000 0.537 429 K N 1.057 121.492 120.400 0.058 0.000 2.397 429 K HA 0.478 4.796 4.320 -0.004 0.000 0.253 429 K C 0.087 176.746 176.600 0.098 0.000 0.932 429 K CA -0.724 55.613 56.287 0.084 0.000 0.795 429 K CB 1.826 34.382 32.500 0.092 0.000 1.159 429 K HN 0.532 nan 8.250 nan 0.000 0.424 430 E N 3.364 123.623 120.200 0.099 0.000 2.345 430 E HA 0.321 4.668 4.350 -0.004 0.000 0.259 430 E C -2.209 174.417 176.600 0.043 0.000 1.117 430 E CA -1.943 54.499 56.400 0.070 0.000 0.913 430 E CB 0.226 29.962 29.700 0.060 0.000 1.057 430 E HN 0.250 nan 8.360 nan 0.000 0.432 434 L N 6.443 127.706 121.223 0.067 0.000 2.317 434 L HA 0.779 5.116 4.340 -0.004 0.000 0.281 434 L C -0.469 176.312 176.870 -0.149 0.000 1.024 434 L CA -1.064 53.706 54.840 -0.117 0.000 0.810 434 L CB 2.021 44.034 42.059 -0.077 0.000 1.240 434 L HN 0.351 nan 8.230 nan 0.000 0.427 435 V N 3.300 122.982 119.914 -0.387 0.000 2.588 435 V HA 0.599 4.717 4.120 -0.004 0.000 0.304 435 V C -1.094 174.723 176.094 -0.462 0.000 1.042 435 V CA -0.241 61.912 62.300 -0.245 0.000 0.877 435 V CB 1.669 33.384 31.823 -0.179 0.000 0.996 435 V HN 0.495 nan 8.190 nan 0.000 0.425 436 F N 4.379 124.217 119.950 -0.187 0.000 2.523 436 F HA 0.994 5.518 4.527 -0.005 0.000 0.329 436 F C 0.878 176.658 175.800 -0.033 0.000 1.061 436 F CA -0.171 57.714 58.000 -0.192 0.000 0.967 436 F CB 2.275 40.958 39.000 -0.528 0.000 1.218 436 F HN 0.811 nan 8.300 nan 0.000 0.480 437 G N 0.412 109.351 108.800 0.233 0.000 2.692 437 G HA2 0.431 4.389 3.960 -0.004 0.000 0.291 437 G HA3 0.431 4.389 3.960 -0.004 0.000 0.291 437 G C -0.315 174.561 174.900 -0.039 0.000 1.423 437 G CA -0.908 44.267 45.100 0.124 0.000 0.843 437 G HN 0.544 nan 8.290 nan 0.000 0.486 438 R N -0.570 119.716 120.500 -0.358 0.000 2.236 438 R HA 0.097 4.435 4.340 -0.004 0.000 0.208 438 R C 0.305 176.487 176.300 -0.196 0.000 1.036 438 R CA 1.167 57.008 56.100 -0.431 0.000 1.001 438 R CB -0.052 29.916 30.300 -0.555 0.000 0.896 438 R HN 0.681 nan 8.270 nan 0.000 0.464 439 N N -2.387 116.152 118.700 -0.268 0.000 2.825 439 N HA 0.154 4.892 4.740 -0.004 0.000 0.253 439 N C -2.632 172.602 175.510 -0.460 0.000 1.426 439 N CA -1.592 51.131 53.050 -0.544 0.000 0.851 439 N CB 1.320 39.590 38.487 -0.362 0.000 1.470 439 N HN -0.395 nan 8.380 nan 0.000 0.517 440 P HA -0.211 nan 4.420 nan 0.000 0.218 440 P C 1.372 178.643 177.300 -0.048 0.000 1.148 440 P CA 2.146 65.049 63.100 -0.329 0.000 0.822 440 P CB -0.043 31.225 31.700 -0.721 0.000 0.784 441 R N 1.119 121.539 120.500 -0.133 0.000 2.081 441 R HA -0.154 4.184 4.340 -0.004 0.000 0.235 441 R C 2.200 178.484 176.300 -0.026 0.000 1.131 441 R CA 1.981 58.050 56.100 -0.053 0.000 0.960 441 R CB -2.089 28.170 30.300 -0.068 0.000 0.856 441 R HN 0.351 nan 8.270 nan 0.000 0.436 442 E N 0.098 120.263 120.200 -0.058 0.000 2.106 442 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 442 E C 2.177 178.752 176.600 -0.042 0.000 0.984 442 E CA 1.212 57.582 56.400 -0.050 0.000 0.806 442 E CB -0.112 29.545 29.700 -0.072 0.000 0.750 442 E HN 0.352 nan 8.360 nan 0.000 0.458 443 V N 1.412 121.313 119.914 -0.022 0.000 2.237 443 V HA -0.252 3.865 4.120 -0.004 0.000 0.245 443 V C 2.300 178.342 176.094 -0.087 0.000 1.046 443 V CA 1.504 63.767 62.300 -0.062 0.000 1.007 443 V CB -0.446 31.367 31.823 -0.016 0.000 0.638 443 V HN 0.263 nan 8.190 nan 0.000 0.445 444 L N 0.394 121.628 121.223 0.018 0.000 2.189 444 L HA -0.209 4.129 4.340 -0.004 0.000 0.214 444 L C 2.316 179.193 176.870 0.012 0.000 1.097 444 L CA 1.872 56.730 54.840 0.032 0.000 0.764 444 L CB -0.829 41.318 42.059 0.146 0.000 0.900 444 L HN 0.447 nan 8.230 nan 0.000 0.436 445 E N -0.988 119.210 120.200 -0.003 0.000 2.107 445 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 445 E C 1.974 178.566 176.600 -0.012 0.000 0.982 445 E CA 0.804 57.202 56.400 -0.003 0.000 0.809 445 E CB -0.047 29.650 29.700 -0.006 0.000 0.756 445 E HN 0.469 nan 8.360 nan 0.000 0.459 446 K N 0.687 121.056 120.400 -0.051 0.000 2.097 446 K HA -0.096 4.221 4.320 -0.004 0.000 0.205 446 K C 2.122 178.707 176.600 -0.024 0.000 1.050 446 K CA 0.716 56.965 56.287 -0.063 0.000 0.938 446 K CB -0.109 32.295 32.500 -0.159 0.000 0.718 446 K HN 0.153 nan 8.250 nan 0.000 0.442 447 I N 1.779 122.326 120.570 -0.039 0.000 2.226 447 I HA -0.180 3.988 4.170 -0.004 0.000 0.245 447 I C 1.223 177.348 176.117 0.013 0.000 1.100 447 I CA 0.965 62.260 61.300 -0.009 0.000 1.374 447 I CB -0.861 37.147 38.000 0.014 0.000 1.057 447 I HN 0.141 nan 8.210 nan 0.000 0.413 451 I N 0.000 120.566 120.570 -0.007 0.000 2.984 451 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 451 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 451 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494