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 2b4i_1_A DATA FIRST_RESID 246 DATA SEQUENCE MRAQANEDIV VSKTSLWKEM QYNRDITIRF KFASSIVKSG GLGYKWSEIS DATA SEQUENCE FKPANYQYTY TRDGEEVTAH TTCSVNGMND FNFNGGSLPT DFVISRYEVI DATA SEQUENCE KENSYVYVDY WDDSQAFRNM VYVRSLAANL NSVICTGGDY SFALPVGQWP DATA SEQUENCE VMTGGAVSLH SAGVTLSTQF TDFVSLNSLR FRFRLTVEEP SFSITRTRVS DATA SEQUENCE RLYGLPAANP NNGKEYYEVA GRFSLISLVP SN 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 246 M HA 0.000 nan 4.480 nan 0.000 0.227 246 M C 0.000 176.291 176.300 -0.015 0.000 1.140 246 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 246 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 247 R N 1.685 122.177 120.500 -0.013 0.000 2.691 247 R HA 0.896 5.235 4.340 -0.001 0.000 0.259 247 R C 0.191 176.483 176.300 -0.012 0.000 1.048 247 R CA 0.210 56.301 56.100 -0.015 0.000 1.086 247 R CB 1.576 31.867 30.300 -0.015 0.000 1.166 247 R HN 0.794 nan 8.270 nan 0.000 0.526 248 A N -0.062 122.750 122.820 -0.012 0.000 1.999 248 A HA 0.095 4.415 4.320 -0.001 0.000 0.190 248 A C -0.339 177.239 177.584 -0.009 0.000 1.737 248 A CA -0.062 51.969 52.037 -0.010 0.000 1.257 248 A CB 0.553 19.548 19.000 -0.009 0.000 1.401 248 A HN 0.645 nan 8.150 nan 0.000 0.430 249 Q N -2.032 117.761 119.800 -0.012 0.000 2.501 249 Q HA 0.756 5.096 4.340 -0.001 0.000 0.288 249 Q C 0.535 176.524 176.000 -0.020 0.000 1.051 249 Q CA -0.417 55.379 55.803 -0.012 0.000 0.788 249 Q CB 1.802 30.534 28.738 -0.010 0.000 1.469 249 Q HN 0.239 nan 8.270 nan 0.000 0.416 250 A N 1.333 124.141 122.820 -0.020 0.000 1.908 250 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 250 A C 0.490 178.044 177.584 -0.050 0.000 1.181 250 A CA 1.195 53.214 52.037 -0.030 0.000 0.627 250 A CB -0.380 18.608 19.000 -0.019 0.000 0.818 250 A HN 0.672 nan 8.150 nan 0.000 0.445 251 N N 1.070 119.747 118.700 -0.038 0.000 2.511 251 N HA 0.347 5.086 4.740 -0.001 0.000 0.249 251 N C -0.995 174.500 175.510 -0.025 0.000 0.971 251 N CA -0.085 52.938 53.050 -0.047 0.000 0.938 251 N CB 1.182 39.648 38.487 -0.035 0.000 1.131 251 N HN 0.777 nan 8.380 nan 0.000 0.505 252 E N 0.517 120.707 120.200 -0.017 0.000 2.423 252 E HA 0.432 4.782 4.350 -0.001 0.000 0.280 252 E C -1.822 174.812 176.600 0.057 0.000 1.030 252 E CA -0.843 55.563 56.400 0.011 0.000 0.812 252 E CB 1.397 31.093 29.700 -0.007 0.000 1.313 252 E HN -0.018 nan 8.360 nan 0.000 0.456 253 D N 1.457 121.894 120.400 0.062 0.000 2.492 253 D HA 0.480 5.120 4.640 -0.001 0.000 0.248 253 D C -0.741 175.528 176.300 -0.050 0.000 1.101 253 D CA -0.236 53.798 54.000 0.055 0.000 0.840 253 D CB 1.514 42.412 40.800 0.164 0.000 1.209 253 D HN 0.374 nan 8.370 nan 0.000 0.524 254 I N 1.524 122.016 120.570 -0.129 0.000 2.418 254 I HA 0.180 4.349 4.170 -0.001 0.000 0.287 254 I C 0.059 176.094 176.117 -0.137 0.000 1.008 254 I CA -1.242 59.997 61.300 -0.103 0.000 1.104 254 I CB 2.282 40.237 38.000 -0.076 0.000 1.264 254 I HN 0.030 nan 8.210 nan 0.000 0.438 255 V N 7.936 127.794 119.914 -0.094 0.000 2.485 255 V HA 0.065 4.185 4.120 -0.001 0.000 0.287 255 V C 0.665 176.718 176.094 -0.068 0.000 1.022 255 V CA 0.639 62.889 62.300 -0.084 0.000 1.067 255 V CB 1.434 33.228 31.823 -0.048 0.000 0.967 255 V HN 0.665 nan 8.190 nan 0.000 0.479 256 V N 5.546 125.418 119.914 -0.070 0.000 2.672 256 V HA 0.235 4.355 4.120 -0.001 0.000 0.242 256 V C 0.798 176.875 176.094 -0.029 0.000 1.059 256 V CA 1.252 63.522 62.300 -0.049 0.000 1.081 256 V CB 0.660 32.451 31.823 -0.053 0.000 0.752 256 V HN 0.890 nan 8.190 nan 0.000 0.472 257 S N -0.499 115.189 115.700 -0.021 0.000 2.556 257 S HA 0.715 5.184 4.470 -0.001 0.000 0.271 257 S C -1.153 173.453 174.600 0.009 0.000 1.135 257 S CA -0.750 57.447 58.200 -0.005 0.000 0.858 257 S CB 2.784 65.984 63.200 -0.001 0.000 1.114 257 S HN 0.267 nan 8.310 nan 0.000 0.468 258 K N 0.802 121.212 120.400 0.016 0.000 2.468 258 K HA 0.795 5.115 4.320 -0.001 0.000 0.252 258 K C -1.088 175.534 176.600 0.038 0.000 0.932 258 K CA -0.078 56.225 56.287 0.026 0.000 0.794 258 K CB 1.956 34.463 32.500 0.011 0.000 1.241 258 K HN 0.620 nan 8.250 nan 0.000 0.428 259 T N 1.030 115.620 114.554 0.059 0.000 2.865 259 T HA 0.311 4.661 4.350 -0.001 0.000 0.294 259 T C 0.592 175.323 174.700 0.051 0.000 1.119 259 T CA -0.380 61.761 62.100 0.069 0.000 1.007 259 T CB 1.340 70.282 68.868 0.122 0.000 1.225 259 T HN 0.583 nan 8.240 nan 0.000 0.515 260 S N 0.908 116.634 115.700 0.044 0.000 2.353 260 S HA -0.070 4.399 4.470 -0.001 0.000 0.222 260 S C 1.862 176.454 174.600 -0.014 0.000 1.035 260 S CA 1.305 59.515 58.200 0.016 0.000 1.025 260 S CB -0.351 62.861 63.200 0.020 0.000 0.902 260 S HN 0.534 nan 8.310 nan 0.000 0.440 261 L N -2.072 119.148 121.223 -0.005 0.000 2.357 261 L HA 0.289 4.629 4.340 -0.001 0.000 0.211 261 L C 0.232 176.887 176.870 -0.359 0.000 1.075 261 L CA 0.074 54.817 54.840 -0.163 0.000 0.830 261 L CB 0.034 42.007 42.059 -0.142 0.000 0.996 261 L HN 0.298 nan 8.230 nan 0.000 0.467 262 W N 0.867 122.164 121.300 -0.005 0.000 2.719 262 W HA 0.518 5.177 4.660 -0.001 0.000 0.352 262 W C -0.336 176.177 176.519 -0.010 0.000 1.085 262 W CA -0.609 56.733 57.345 -0.005 0.000 1.187 262 W CB 1.318 30.765 29.460 -0.021 0.000 1.417 262 W HN -0.238 nan 8.180 nan 0.000 0.557 263 K N 0.084 120.645 120.400 0.268 0.000 2.546 263 K HA 0.513 4.833 4.320 -0.001 0.000 0.264 263 K C -1.230 175.446 176.600 0.127 0.000 0.937 263 K CA -1.024 55.346 56.287 0.139 0.000 0.833 263 K CB 2.226 34.763 32.500 0.061 0.000 1.378 263 K HN 0.425 nan 8.250 nan 0.000 0.432 264 E N 2.893 123.125 120.200 0.053 0.000 2.134 264 E HA 0.286 4.636 4.350 -0.001 0.000 0.278 264 E C -0.675 175.883 176.600 -0.069 0.000 0.959 264 E CA -0.871 55.537 56.400 0.013 0.000 0.783 264 E CB 1.290 30.989 29.700 -0.002 0.000 1.095 264 E HN 0.349 nan 8.360 nan 0.000 0.399 265 M N 2.273 121.779 119.600 -0.156 0.000 2.436 265 M HA 0.220 4.700 4.480 -0.001 0.000 0.331 265 M C -0.360 175.657 176.300 -0.473 0.000 1.135 265 M CA -0.979 54.077 55.300 -0.407 0.000 0.987 265 M CB 1.499 33.636 32.600 -0.771 0.000 1.687 265 M HN 0.376 nan 8.290 nan 0.000 0.445 266 Q N 2.577 122.138 119.800 -0.399 0.000 2.331 266 Q HA 0.395 4.735 4.340 -0.001 0.000 0.257 266 Q C -2.201 173.628 176.000 -0.285 0.000 0.957 266 Q CA 0.087 55.748 55.803 -0.237 0.000 0.923 266 Q CB 0.643 29.308 28.738 -0.122 0.000 1.212 266 Q HN 0.446 nan 8.270 nan 0.000 0.443 267 Y N 3.022 123.322 120.300 0.000 0.000 2.335 267 Y HA 0.466 5.015 4.550 -0.002 0.000 0.338 267 Y C -0.735 175.095 175.900 -0.117 0.000 0.977 267 Y CA -1.043 57.033 58.100 -0.040 0.000 1.114 267 Y CB 1.759 40.216 38.460 -0.006 0.000 1.182 267 Y HN 0.669 nan 8.280 nan 0.000 0.463 268 N N 3.550 122.228 118.700 -0.037 0.000 2.442 268 N HA 0.547 5.287 4.740 -0.001 0.000 0.274 268 N C -1.102 174.200 175.510 -0.347 0.000 1.002 268 N CA -0.893 52.028 53.050 -0.214 0.000 0.910 268 N CB 1.277 39.700 38.487 -0.106 0.000 1.244 268 N HN 0.316 nan 8.380 nan 0.000 0.492 269 R N 1.152 121.225 120.500 -0.712 0.000 2.686 269 R HA 0.400 4.740 4.340 -0.001 0.000 0.283 269 R C -1.271 174.824 176.300 -0.342 0.000 0.978 269 R CA -0.814 54.971 56.100 -0.525 0.000 0.897 269 R CB 1.579 31.536 30.300 -0.572 0.000 1.192 269 R HN 0.510 nan 8.270 nan 0.000 0.457 270 D N 2.946 123.277 120.400 -0.115 0.000 2.225 270 D HA 0.424 5.064 4.640 -0.001 0.000 0.248 270 D C 0.215 176.564 176.300 0.082 0.000 1.096 270 D CA -0.092 53.899 54.000 -0.016 0.000 0.863 270 D CB 1.025 41.838 40.800 0.021 0.000 1.156 270 D HN 0.388 nan 8.370 nan 0.000 0.450 271 I N -1.835 118.774 120.570 0.065 0.000 2.828 271 I HA 0.543 4.712 4.170 -0.001 0.000 0.302 271 I C -0.735 175.336 176.117 -0.077 0.000 1.101 271 I CA -0.760 60.581 61.300 0.070 0.000 1.031 271 I CB 2.520 40.438 38.000 -0.137 0.000 1.231 271 I HN -0.044 nan 8.210 nan 0.000 0.427 272 T N 6.108 120.534 114.554 -0.212 0.000 2.842 272 T HA 0.543 4.893 4.350 -0.001 0.000 0.308 272 T C -0.123 174.467 174.700 -0.183 0.000 1.041 272 T CA -0.181 61.686 62.100 -0.389 0.000 0.964 272 T CB 0.430 68.770 68.868 -0.880 0.000 0.972 272 T HN 0.366 nan 8.240 nan 0.000 0.460 273 I N 4.159 124.681 120.570 -0.079 0.000 2.312 273 I HA 0.364 4.533 4.170 -0.001 0.000 0.291 273 I C 0.634 176.815 176.117 0.107 0.000 1.031 273 I CA -0.383 61.002 61.300 0.142 0.000 1.293 273 I CB 0.569 38.614 38.000 0.075 0.000 1.403 273 I HN 0.271 nan 8.210 nan 0.000 0.484 274 R N 7.037 127.522 120.500 -0.024 0.000 2.494 274 R HA 0.723 5.063 4.340 -0.001 0.000 0.305 274 R C -1.040 175.267 176.300 0.011 0.000 0.959 274 R CA -0.573 55.296 56.100 -0.384 0.000 0.864 274 R CB 1.852 31.378 30.300 -1.290 0.000 1.159 274 R HN 0.578 nan 8.270 nan 0.000 0.446 275 F N -0.409 119.449 119.950 -0.154 0.000 2.745 275 F HA 0.651 5.175 4.527 -0.004 0.000 0.316 275 F C -1.552 174.135 175.800 -0.188 0.000 1.155 275 F CA -1.244 56.695 58.000 -0.102 0.000 0.937 275 F CB 1.465 40.434 39.000 -0.052 0.000 1.361 275 F HN 0.331 nan 8.300 nan 0.000 0.472 276 K N 0.219 120.577 120.400 -0.069 0.000 2.555 276 K HA 0.593 4.913 4.320 -0.001 0.000 0.279 276 K C -2.184 174.425 176.600 0.015 0.000 0.986 276 K CA -0.724 55.482 56.287 -0.134 0.000 0.880 276 K CB 2.318 34.712 32.500 -0.177 0.000 1.474 276 K HN 0.628 nan 8.250 nan 0.000 0.433 277 F N 0.332 120.434 119.950 0.254 0.000 2.410 277 F HA 0.726 5.251 4.527 -0.004 0.000 0.324 277 F C 0.334 176.254 175.800 0.201 0.000 1.093 277 F CA -0.478 57.699 58.000 0.295 0.000 1.028 277 F CB 1.848 41.079 39.000 0.386 0.000 1.309 277 F HN 0.782 nan 8.300 nan 0.000 0.499 278 A N 0.172 123.250 122.820 0.430 0.000 2.498 278 A HA 0.815 5.134 4.320 -0.001 0.000 0.298 278 A C -1.272 176.420 177.584 0.180 0.000 1.075 278 A CA -0.568 51.614 52.037 0.241 0.000 0.714 278 A CB 1.464 20.585 19.000 0.201 0.000 1.299 278 A HN 0.580 nan 8.150 nan 0.000 0.407 279 S N -0.107 115.630 115.700 0.063 0.000 2.570 279 S HA 0.712 5.181 4.470 -0.001 0.000 0.286 279 S C -0.554 174.039 174.600 -0.012 0.000 1.099 279 S CA -0.510 57.663 58.200 -0.044 0.000 0.913 279 S CB 1.785 64.882 63.200 -0.171 0.000 1.085 279 S HN 0.992 nan 8.310 nan 0.000 0.480 280 S N 2.046 117.733 115.700 -0.023 0.000 2.566 280 S HA 0.615 5.085 4.470 -0.001 0.000 0.324 280 S C -0.934 173.665 174.600 -0.002 0.000 1.081 280 S CA -0.621 57.587 58.200 0.013 0.000 1.105 280 S CB -0.313 62.912 63.200 0.042 0.000 0.981 280 S HN 0.577 nan 8.310 nan 0.000 0.464 281 I N 5.438 126.018 120.570 0.016 0.000 2.382 281 I HA 0.431 4.600 4.170 -0.001 0.000 0.286 281 I C -0.889 175.302 176.117 0.123 0.000 1.002 281 I CA -0.819 60.517 61.300 0.060 0.000 1.135 281 I CB 1.857 39.865 38.000 0.013 0.000 1.288 281 I HN 0.294 nan 8.210 nan 0.000 0.448 282 V N 6.532 126.536 119.914 0.150 0.000 2.448 282 V HA 0.391 4.511 4.120 -0.001 0.000 0.295 282 V C 0.071 176.207 176.094 0.071 0.000 1.025 282 V CA -0.931 61.425 62.300 0.094 0.000 0.859 282 V CB 1.785 33.647 31.823 0.065 0.000 0.988 282 V HN 0.615 nan 8.190 nan 0.000 0.431 283 K N 1.920 122.266 120.400 -0.090 0.000 2.098 283 K HA 0.594 4.913 4.320 -0.001 0.000 0.261 283 K C 0.095 176.585 176.600 -0.183 0.000 0.987 283 K CA -0.410 55.677 56.287 -0.334 0.000 0.916 283 K CB 1.518 33.669 32.500 -0.582 0.000 1.039 283 K HN 0.735 nan 8.250 nan 0.000 0.455 284 S N 0.052 115.644 115.700 -0.180 0.000 2.645 284 S HA 0.278 4.747 4.470 -0.001 0.000 0.266 284 S C 0.660 175.200 174.600 -0.100 0.000 1.258 284 S CA -0.900 57.249 58.200 -0.084 0.000 0.990 284 S CB 1.283 64.465 63.200 -0.031 0.000 0.967 284 S HN 0.756 nan 8.310 nan 0.000 0.556 285 G N -0.484 108.284 108.800 -0.053 0.000 2.468 285 G HA2 0.519 4.478 3.960 -0.001 0.000 0.264 285 G HA3 0.519 4.478 3.960 -0.001 0.000 0.264 285 G C 0.622 175.502 174.900 -0.033 0.000 1.460 285 G CA -0.005 45.067 45.100 -0.046 0.000 1.060 285 G HN 1.363 nan 8.290 nan 0.000 0.543 286 G N -1.814 106.978 108.800 -0.013 0.000 2.593 286 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.237 286 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.237 286 G C 1.019 175.934 174.900 0.025 0.000 1.312 286 G CA 0.103 45.211 45.100 0.014 0.000 0.896 286 G HN 0.990 nan 8.290 nan 0.000 0.574 287 L N 1.244 122.519 121.223 0.087 0.000 2.187 287 L HA 0.197 4.537 4.340 -0.001 0.000 0.213 287 L C 2.449 179.361 176.870 0.070 0.000 1.100 287 L CA 1.947 56.872 54.840 0.141 0.000 0.765 287 L CB -0.599 41.647 42.059 0.312 0.000 0.904 287 L HN 2.250 nan 8.230 nan 0.000 0.437 288 G N -2.320 106.496 108.800 0.026 0.000 2.141 288 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.164 288 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.164 288 G C 0.135 174.902 174.900 -0.221 0.000 1.009 288 G CA -0.299 44.693 45.100 -0.179 0.000 0.677 288 G HN 0.259 nan 8.290 nan 0.000 0.508 289 Y N 0.476 120.784 120.300 0.013 0.000 2.449 289 Y HA 0.377 4.927 4.550 -0.001 0.000 0.254 289 Y C 1.403 177.535 175.900 0.387 0.000 1.140 289 Y CA 0.377 58.626 58.100 0.249 0.000 1.272 289 Y CB 0.655 39.263 38.460 0.248 0.000 1.114 289 Y HN 0.164 nan 8.280 nan 0.000 0.525 290 K N -0.197 120.340 120.400 0.228 0.000 2.324 290 K HA 0.250 4.570 4.320 -0.001 0.000 0.253 290 K C -1.198 175.446 176.600 0.073 0.000 0.932 290 K CA -0.570 55.869 56.287 0.253 0.000 0.799 290 K CB 1.856 34.444 32.500 0.147 0.000 1.154 290 K HN 0.000 nan 8.250 nan 0.000 0.425 291 W N 1.550 122.906 121.300 0.094 0.000 2.573 291 W HA 0.090 4.750 4.660 0.000 0.000 0.326 291 W C 1.048 177.604 176.519 0.062 0.000 1.049 291 W CA -0.596 56.815 57.345 0.109 0.000 1.220 291 W CB 2.079 31.651 29.460 0.186 0.000 1.373 291 W HN 0.786 nan 8.180 nan 0.000 0.507 292 S N 0.326 116.153 115.700 0.211 0.000 2.470 292 S HA 0.036 4.505 4.470 -0.001 0.000 0.222 292 S C 0.213 174.904 174.600 0.152 0.000 1.024 292 S CA 0.374 58.659 58.200 0.141 0.000 0.931 292 S CB 0.730 63.975 63.200 0.076 0.000 0.791 292 S HN 0.582 nan 8.310 nan 0.000 0.513 293 E N -0.154 120.157 120.200 0.185 0.000 2.354 293 E HA 0.492 4.841 4.350 -0.001 0.000 0.283 293 E C -2.035 174.650 176.600 0.142 0.000 0.938 293 E CA -0.663 55.827 56.400 0.150 0.000 0.777 293 E CB 1.554 31.316 29.700 0.102 0.000 1.222 293 E HN 0.362 nan 8.360 nan 0.000 0.423 294 I N 3.904 124.537 120.570 0.106 0.000 2.493 294 I HA 0.275 4.445 4.170 -0.001 0.000 0.279 294 I C -0.680 175.413 176.117 -0.041 0.000 1.045 294 I CA -0.489 60.810 61.300 -0.002 0.000 1.106 294 I CB 1.472 39.442 38.000 -0.050 0.000 1.216 294 I HN 0.492 nan 8.210 nan 0.000 0.459 295 S N 4.182 119.839 115.700 -0.072 0.000 2.627 295 S HA 0.704 5.173 4.470 -0.001 0.000 0.283 295 S C -0.694 173.845 174.600 -0.102 0.000 1.127 295 S CA -0.787 57.384 58.200 -0.049 0.000 0.863 295 S CB 1.824 65.067 63.200 0.073 0.000 1.121 295 S HN 0.218 nan 8.310 nan 0.000 0.479 296 F N 1.742 121.729 119.950 0.062 0.000 2.410 296 F HA 0.570 5.098 4.527 0.000 0.000 0.334 296 F C 0.853 176.724 175.800 0.118 0.000 1.134 296 F CA 0.076 58.132 58.000 0.094 0.000 1.227 296 F CB 1.036 40.108 39.000 0.120 0.000 1.194 296 F HN 0.784 nan 8.300 nan 0.000 0.571 297 K N 1.076 121.687 120.400 0.352 0.000 2.551 297 K HA 0.554 4.874 4.320 -0.001 0.000 0.269 297 K C -3.336 173.424 176.600 0.266 0.000 0.949 297 K CA -2.244 54.194 56.287 0.252 0.000 0.849 297 K CB 1.704 34.305 32.500 0.169 0.000 1.411 297 K HN 0.099 nan 8.250 nan 0.000 0.432 298 P HA -0.004 nan 4.420 nan 0.000 0.264 298 P C -1.252 176.168 177.300 0.200 0.000 1.183 298 P CA 0.174 63.397 63.100 0.205 0.000 0.763 298 P CB 0.672 32.472 31.700 0.167 0.000 0.807 299 A N 3.121 126.065 122.820 0.207 0.000 2.371 299 A HA 0.511 4.830 4.320 -0.001 0.000 0.311 299 A C -0.279 177.415 177.584 0.183 0.000 1.068 299 A CA -0.723 51.428 52.037 0.191 0.000 0.744 299 A CB 0.930 20.051 19.000 0.202 0.000 1.239 299 A HN 0.649 nan 8.150 nan 0.000 0.435 300 N N 0.642 119.442 118.700 0.167 0.000 2.472 300 N HA 0.589 5.329 4.740 -0.001 0.000 0.289 300 N C -1.692 173.902 175.510 0.141 0.000 1.156 300 N CA -0.275 52.846 53.050 0.119 0.000 0.940 300 N CB 2.050 40.611 38.487 0.123 0.000 1.200 300 N HN 0.547 nan 8.380 nan 0.000 0.511 301 Y N 0.052 120.258 120.300 -0.157 0.000 2.323 301 Y HA 0.207 4.757 4.550 -0.001 0.000 0.322 301 Y C -1.327 174.544 175.900 -0.048 0.000 1.133 301 Y CA -0.688 57.379 58.100 -0.055 0.000 1.093 301 Y CB 1.582 40.049 38.460 0.013 0.000 1.203 301 Y HN 0.709 nan 8.280 nan 0.000 0.427 302 Q N 5.957 125.476 119.800 -0.469 0.000 2.293 302 Q HA 0.623 4.963 4.340 -0.001 0.000 0.261 302 Q C -1.656 174.120 176.000 -0.373 0.000 0.960 302 Q CA -0.568 55.052 55.803 -0.305 0.000 0.882 302 Q CB 1.393 30.054 28.738 -0.128 0.000 1.275 302 Q HN 0.675 nan 8.270 nan 0.000 0.445 303 Y N -0.938 119.127 120.300 -0.391 0.000 2.764 303 Y HA 0.792 5.341 4.550 -0.001 0.000 0.331 303 Y C -1.198 174.680 175.900 -0.038 0.000 1.280 303 Y CA -1.038 56.893 58.100 -0.282 0.000 1.065 303 Y CB 1.133 39.366 38.460 -0.377 0.000 1.319 303 Y HN 0.529 nan 8.280 nan 0.000 0.453 304 T N -0.721 113.904 114.554 0.118 0.000 2.903 304 T HA 0.779 5.129 4.350 -0.001 0.000 0.299 304 T C -1.444 173.436 174.700 0.299 0.000 1.093 304 T CA -0.666 61.478 62.100 0.072 0.000 1.002 304 T CB 2.070 70.948 68.868 0.017 0.000 1.127 304 T HN 1.307 nan 8.240 nan 0.000 0.488 305 Y N -1.841 118.479 120.300 0.032 0.000 2.689 305 Y HA 0.731 5.281 4.550 0.001 0.000 0.333 305 Y C -1.011 174.911 175.900 0.037 0.000 1.208 305 Y CA -1.344 56.800 58.100 0.073 0.000 1.055 305 Y CB 0.794 39.336 38.460 0.137 0.000 1.304 305 Y HN 0.657 nan 8.280 nan 0.000 0.455 306 T N 2.733 117.353 114.554 0.111 0.000 2.795 306 T HA 0.559 4.909 4.350 -0.001 0.000 0.282 306 T C -0.934 173.767 174.700 0.001 0.000 0.980 306 T CA -0.679 61.413 62.100 -0.013 0.000 1.012 306 T CB 0.907 69.798 68.868 0.039 0.000 0.936 306 T HN 0.663 nan 8.240 nan 0.000 0.457 307 R N 2.201 122.647 120.500 -0.091 0.000 2.514 307 R HA 0.292 4.631 4.340 -0.001 0.000 0.296 307 R C -1.044 175.234 176.300 -0.036 0.000 1.012 307 R CA -0.444 55.632 56.100 -0.039 0.000 0.897 307 R CB 0.624 30.868 30.300 -0.094 0.000 1.184 307 R HN 0.611 nan 8.270 nan 0.000 0.440 308 D N 3.556 123.953 120.400 -0.006 0.000 2.708 308 D HA -0.182 4.457 4.640 -0.001 0.000 0.236 308 D C 0.733 177.025 176.300 -0.014 0.000 1.146 308 D CA 1.969 55.964 54.000 -0.009 0.000 0.662 308 D CB -0.974 39.817 40.800 -0.015 0.000 1.059 308 D HN 1.083 nan 8.370 nan 0.000 0.428 309 G N -0.542 108.252 108.800 -0.009 0.000 2.189 309 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.267 309 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.267 309 G C 0.168 175.054 174.900 -0.024 0.000 0.975 309 G CA 0.934 46.028 45.100 -0.010 0.000 0.644 309 G HN 0.537 nan 8.290 nan 0.000 0.537 310 E N -0.105 120.069 120.200 -0.044 0.000 2.235 310 E HA 0.474 4.824 4.350 -0.001 0.000 0.265 310 E C -0.341 176.201 176.600 -0.096 0.000 0.940 310 E CA -0.806 55.557 56.400 -0.062 0.000 0.819 310 E CB 1.606 31.266 29.700 -0.068 0.000 1.206 310 E HN 0.323 nan 8.360 nan 0.000 0.409 311 E N 1.611 121.754 120.200 -0.095 0.000 2.229 311 E HA 0.243 4.592 4.350 -0.001 0.000 0.283 311 E C -1.214 175.269 176.600 -0.194 0.000 1.030 311 E CA -0.432 55.894 56.400 -0.124 0.000 0.836 311 E CB 1.031 30.686 29.700 -0.074 0.000 1.068 311 E HN 0.112 nan 8.360 nan 0.000 0.401 312 V N 4.057 123.774 119.914 -0.329 0.000 2.483 312 V HA 0.293 4.412 4.120 -0.001 0.000 0.295 312 V C -0.042 175.839 176.094 -0.355 0.000 1.035 312 V CA -0.612 61.432 62.300 -0.427 0.000 0.896 312 V CB 1.953 33.304 31.823 -0.787 0.000 0.986 312 V HN 0.730 nan 8.190 nan 0.000 0.447 313 T N 4.236 118.618 114.554 -0.288 0.000 2.779 313 T HA 0.755 5.105 4.350 -0.001 0.000 0.280 313 T C -0.106 174.410 174.700 -0.306 0.000 0.987 313 T CA -0.252 61.718 62.100 -0.217 0.000 0.966 313 T CB 1.474 70.302 68.868 -0.066 0.000 0.933 313 T HN 0.952 nan 8.240 nan 0.000 0.442 314 A N 2.622 125.182 122.820 -0.434 0.000 2.413 314 A HA 0.781 5.100 4.320 -0.001 0.000 0.307 314 A C -1.197 176.219 177.584 -0.281 0.000 1.087 314 A CA -0.704 51.026 52.037 -0.512 0.000 0.750 314 A CB 1.385 19.958 19.000 -0.711 0.000 1.296 314 A HN 0.842 nan 8.150 nan 0.000 0.423 315 H N 0.937 119.954 119.070 -0.089 0.000 2.782 315 H HA 0.652 5.207 4.556 -0.001 0.000 0.347 315 H C -1.045 174.337 175.328 0.090 0.000 1.038 315 H CA 0.485 56.558 56.048 0.041 0.000 1.255 315 H CB 1.826 31.579 29.762 -0.015 0.000 1.623 315 H HN 0.910 nan 8.280 nan 0.000 0.525 316 T N 1.639 116.272 114.554 0.133 0.000 2.916 316 T HA 0.593 4.943 4.350 -0.001 0.000 0.292 316 T C -0.606 174.229 174.700 0.226 0.000 1.055 316 T CA -0.925 61.353 62.100 0.298 0.000 1.009 316 T CB 2.068 71.193 68.868 0.430 0.000 1.118 316 T HN 0.453 nan 8.240 nan 0.000 0.497 317 T N 1.096 115.805 114.554 0.259 0.000 2.937 317 T HA 0.473 4.823 4.350 -0.001 0.000 0.297 317 T C -0.913 173.900 174.700 0.188 0.000 0.991 317 T CA -0.615 61.619 62.100 0.224 0.000 0.990 317 T CB 0.820 69.822 68.868 0.224 0.000 0.991 317 T HN 1.030 nan 8.240 nan 0.000 0.440 318 C N 4.891 124.293 119.300 0.170 0.000 2.303 318 C HA 0.872 5.331 4.460 -0.001 0.000 0.326 318 C C 0.352 175.445 174.990 0.171 0.000 1.285 318 C CA -0.219 58.866 59.018 0.112 0.000 1.675 318 C CB -1.119 26.654 27.740 0.055 0.000 2.289 318 C HN 0.998 nan 8.230 nan 0.000 0.512 319 S N 5.033 120.853 115.700 0.201 0.000 2.599 319 S HA 0.866 5.335 4.470 -0.001 0.000 0.287 319 S C -0.657 174.128 174.600 0.308 0.000 1.105 319 S CA -0.384 57.963 58.200 0.244 0.000 0.899 319 S CB 1.310 64.626 63.200 0.194 0.000 1.100 319 S HN 1.820 nan 8.310 nan 0.000 0.482 320 V N -0.672 119.399 119.914 0.262 0.000 3.102 320 V HA 0.799 4.918 4.120 -0.001 0.000 0.312 320 V C -0.879 175.356 176.094 0.235 0.000 1.135 320 V CA -0.698 61.725 62.300 0.206 0.000 1.022 320 V CB 1.771 33.535 31.823 -0.098 0.000 1.056 320 V HN 1.124 nan 8.190 nan 0.000 0.436 321 N N 0.095 118.945 118.700 0.250 0.000 2.825 321 N HA 0.477 5.217 4.740 -0.001 0.000 0.253 321 N C 0.449 176.059 175.510 0.168 0.000 1.426 321 N CA 0.177 53.372 53.050 0.242 0.000 0.851 321 N CB 2.076 40.781 38.487 0.363 0.000 1.470 321 N HN 2.040 nan 8.380 nan 0.000 0.517 322 G N 1.088 109.970 108.800 0.138 0.000 2.176 322 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 322 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 322 G C -0.051 174.888 174.900 0.066 0.000 1.024 322 G CA 0.724 45.875 45.100 0.085 0.000 0.755 322 G HN 0.457 nan 8.290 nan 0.000 0.507 323 M N 0.662 120.314 119.600 0.087 0.000 2.250 323 M HA 0.296 4.776 4.480 -0.001 0.000 0.325 323 M C 0.680 177.059 176.300 0.132 0.000 1.084 323 M CA 0.337 55.706 55.300 0.115 0.000 1.161 323 M CB 0.321 33.030 32.600 0.182 0.000 1.481 323 M HN 0.187 nan 8.290 nan 0.000 0.449 324 N N 1.455 120.265 118.700 0.184 0.000 2.392 324 N HA 0.252 4.991 4.740 -0.001 0.000 0.283 324 N C -1.501 174.154 175.510 0.241 0.000 1.003 324 N CA -0.575 52.595 53.050 0.201 0.000 0.892 324 N CB 1.314 39.988 38.487 0.312 0.000 1.193 324 N HN 0.554 nan 8.380 nan 0.000 0.487 325 D N 1.871 122.324 120.400 0.089 0.000 2.295 325 D HA 0.310 4.950 4.640 -0.001 0.000 0.248 325 D C -0.340 175.895 176.300 -0.109 0.000 1.154 325 D CA 0.393 54.411 54.000 0.031 0.000 0.857 325 D CB 0.628 41.418 40.800 -0.017 0.000 1.117 325 D HN 0.257 nan 8.370 nan 0.000 0.468 326 F N 1.255 120.960 119.950 -0.408 0.000 2.639 326 F HA 0.435 4.961 4.527 -0.002 0.000 0.339 326 F C 0.599 176.079 175.800 -0.533 0.000 1.071 326 F CA -0.899 56.765 58.000 -0.560 0.000 0.994 326 F CB 1.461 39.860 39.000 -1.001 0.000 1.341 326 F HN 0.332 nan 8.300 nan 0.000 0.498 327 N N -0.708 117.975 118.700 -0.028 0.000 2.961 327 N HA 0.539 5.278 4.740 -0.001 0.000 0.245 327 N C -2.284 173.425 175.510 0.332 0.000 1.404 327 N CA -0.772 52.382 53.050 0.173 0.000 0.880 327 N CB 2.091 40.607 38.487 0.048 0.000 1.461 327 N HN 0.420 nan 8.380 nan 0.000 0.510 328 F N 1.002 121.014 119.950 0.103 0.000 2.539 328 F HA 0.506 5.032 4.527 -0.001 0.000 0.318 328 F C -1.280 174.453 175.800 -0.111 0.000 1.135 328 F CA -0.652 57.343 58.000 -0.008 0.000 0.915 328 F CB 1.728 40.652 39.000 -0.128 0.000 1.176 328 F HN 0.735 nan 8.300 nan 0.000 0.440 329 N N 3.863 122.047 118.700 -0.859 0.000 2.564 329 N HA 0.307 5.046 4.740 -0.001 0.000 0.248 329 N C 0.511 175.564 175.510 -0.762 0.000 0.986 329 N CA -0.099 52.605 53.050 -0.576 0.000 0.921 329 N CB 1.308 39.607 38.487 -0.315 0.000 1.136 329 N HN 0.911 nan 8.380 nan 0.000 0.509 330 G N 1.657 110.164 108.800 -0.488 0.000 2.985 330 G HA2 0.404 4.364 3.960 -0.001 0.000 0.209 330 G HA3 0.404 4.364 3.960 -0.001 0.000 0.209 330 G C 0.574 175.442 174.900 -0.053 0.000 1.165 330 G CA 0.365 45.376 45.100 -0.148 0.000 0.776 330 G HN 0.803 nan 8.290 nan 0.000 0.541 331 G N -1.139 107.607 108.800 -0.091 0.000 2.339 331 G HA2 0.293 4.252 3.960 -0.001 0.000 0.381 331 G HA3 0.293 4.252 3.960 -0.001 0.000 0.381 331 G C 0.484 175.361 174.900 -0.038 0.000 1.400 331 G CA 0.325 45.394 45.100 -0.051 0.000 1.002 331 G HN 0.822 nan 8.290 nan 0.000 0.633 332 S N -0.911 114.770 115.700 -0.032 0.000 2.575 332 S HA 0.374 4.844 4.470 -0.001 0.000 0.215 332 S C 1.076 175.664 174.600 -0.021 0.000 0.966 332 S CA -0.077 58.109 58.200 -0.025 0.000 0.911 332 S CB -0.241 62.944 63.200 -0.025 0.000 0.780 332 S HN 0.677 nan 8.310 nan 0.000 0.514 333 L N 1.295 122.501 121.223 -0.028 0.000 2.436 333 L HA 0.296 4.635 4.340 -0.001 0.000 0.265 333 L C -1.507 175.329 176.870 -0.057 0.000 1.168 333 L CA -2.087 52.727 54.840 -0.043 0.000 0.815 333 L CB 0.179 42.205 42.059 -0.056 0.000 1.109 333 L HN -0.041 nan 8.230 nan 0.000 0.462 334 P HA -0.156 nan 4.420 nan 0.000 0.217 334 P C 1.186 178.375 177.300 -0.186 0.000 1.148 334 P CA 1.282 64.350 63.100 -0.053 0.000 0.828 334 P CB 0.071 31.754 31.700 -0.028 0.000 0.783 335 T N -5.766 108.558 114.554 -0.384 0.000 3.107 335 T HA 0.085 4.434 4.350 -0.001 0.000 0.249 335 T C 0.428 174.774 174.700 -0.590 0.000 1.096 335 T CA -0.169 61.325 62.100 -1.010 0.000 1.012 335 T CB -0.479 67.950 68.868 -0.732 0.000 0.977 335 T HN -0.079 nan 8.240 nan 0.000 0.527 336 D N 2.077 122.378 120.400 -0.164 0.000 2.312 336 D HA 0.246 4.886 4.640 -0.001 0.000 0.252 336 D C -0.423 176.035 176.300 0.262 0.000 1.150 336 D CA -0.626 53.408 54.000 0.056 0.000 0.870 336 D CB 0.623 41.444 40.800 0.035 0.000 1.153 336 D HN 0.219 nan 8.370 nan 0.000 0.457 337 F N 3.304 123.405 119.950 0.252 0.000 2.578 337 F HA 0.202 4.728 4.527 -0.001 0.000 0.376 337 F C -0.561 175.449 175.800 0.350 0.000 1.085 337 F CA -0.161 58.052 58.000 0.354 0.000 1.260 337 F CB 0.383 39.566 39.000 0.307 0.000 1.095 337 F HN 0.007 nan 8.300 nan 0.000 0.573 338 V N 8.060 127.847 119.914 -0.213 0.000 2.752 338 V HA 0.321 4.440 4.120 -0.001 0.000 0.302 338 V C -0.486 175.479 176.094 -0.216 0.000 1.133 338 V CA -0.857 61.295 62.300 -0.247 0.000 0.919 338 V CB 1.882 33.693 31.823 -0.020 0.000 1.026 338 V HN 0.587 nan 8.190 nan 0.000 0.429 339 I N 2.986 123.407 120.570 -0.248 0.000 2.354 339 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 339 I C 1.255 177.427 176.117 0.092 0.000 1.007 339 I CA -0.035 61.251 61.300 -0.023 0.000 1.167 339 I CB 1.885 39.822 38.000 -0.105 0.000 1.320 339 I HN 0.588 nan 8.210 nan 0.000 0.458 340 S N 4.654 120.423 115.700 0.116 0.000 2.383 340 S HA -0.002 4.468 4.470 -0.001 0.000 0.227 340 S C 0.808 175.466 174.600 0.098 0.000 1.026 340 S CA 1.030 59.280 58.200 0.084 0.000 0.981 340 S CB -0.045 63.199 63.200 0.074 0.000 0.818 340 S HN 0.636 nan 8.310 nan 0.000 0.472 341 R N -0.009 120.581 120.500 0.149 0.000 2.560 341 R HA 0.329 4.668 4.340 -0.001 0.000 0.267 341 R C -2.218 174.211 176.300 0.216 0.000 1.150 341 R CA -0.629 55.550 56.100 0.131 0.000 0.997 341 R CB 1.020 31.369 30.300 0.082 0.000 1.250 341 R HN 0.305 nan 8.270 nan 0.000 0.433 342 Y N 0.487 120.843 120.300 0.094 0.000 2.457 342 Y HA 0.551 5.100 4.550 -0.002 0.000 0.343 342 Y C -0.979 174.971 175.900 0.083 0.000 0.994 342 Y CA -1.061 57.061 58.100 0.038 0.000 1.031 342 Y CB 1.596 40.043 38.460 -0.021 0.000 1.246 342 Y HN 0.403 nan 8.280 nan 0.000 0.449 343 E N 2.598 122.885 120.200 0.146 0.000 2.277 343 E HA 0.633 4.982 4.350 -0.001 0.000 0.274 343 E C -1.246 175.468 176.600 0.189 0.000 1.022 343 E CA -1.156 55.350 56.400 0.176 0.000 0.853 343 E CB 2.456 32.319 29.700 0.273 0.000 1.086 343 E HN 0.517 nan 8.360 nan 0.000 0.397 344 V N 3.519 123.572 119.914 0.231 0.000 2.668 344 V HA 0.300 4.420 4.120 -0.001 0.000 0.304 344 V C -0.225 175.982 176.094 0.189 0.000 1.071 344 V CA -0.839 61.546 62.300 0.140 0.000 0.894 344 V CB 1.448 33.209 31.823 -0.103 0.000 1.008 344 V HN 0.551 nan 8.190 nan 0.000 0.425 345 I N 1.976 122.615 120.570 0.115 0.000 2.385 345 I HA 0.715 4.885 4.170 -0.001 0.000 0.294 345 I C -0.226 175.914 176.117 0.039 0.000 0.988 345 I CA -0.283 61.014 61.300 -0.004 0.000 1.265 345 I CB 1.177 39.048 38.000 -0.214 0.000 1.388 345 I HN 0.563 nan 8.210 nan 0.000 0.480 346 K N 3.667 124.096 120.400 0.047 0.000 2.047 346 K HA 0.390 4.709 4.320 -0.001 0.000 0.244 346 K C 0.329 176.937 176.600 0.014 0.000 1.048 346 K CA -0.815 55.514 56.287 0.069 0.000 0.871 346 K CB 0.925 33.500 32.500 0.126 0.000 1.445 346 K HN 0.503 nan 8.250 nan 0.000 0.514 347 E N 1.468 121.678 120.200 0.017 0.000 2.409 347 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 347 E C 0.707 177.250 176.600 -0.094 0.000 1.024 347 E CA 0.769 57.154 56.400 -0.026 0.000 0.861 347 E CB -0.128 29.567 29.700 -0.008 0.000 0.788 347 E HN 0.400 nan 8.360 nan 0.000 0.521 348 N N 0.105 118.758 118.700 -0.079 0.000 2.270 348 N HA 0.001 4.740 4.740 -0.001 0.000 0.198 348 N C -0.065 175.339 175.510 -0.177 0.000 1.117 348 N CA -0.039 52.938 53.050 -0.122 0.000 0.845 348 N CB 0.546 39.006 38.487 -0.044 0.000 0.980 348 N HN -0.195 nan 8.380 nan 0.000 0.486 349 S N -0.205 115.388 115.700 -0.179 0.000 2.681 349 S HA 0.551 5.020 4.470 -0.001 0.000 0.299 349 S C -1.278 173.172 174.600 -0.249 0.000 1.113 349 S CA -0.445 57.667 58.200 -0.147 0.000 1.013 349 S CB 0.982 64.143 63.200 -0.065 0.000 1.076 349 S HN 0.162 nan 8.310 nan 0.000 0.534 350 Y N 0.084 120.357 120.300 -0.045 0.000 2.477 350 Y HA 0.551 5.099 4.550 -0.004 0.000 0.347 350 Y C -0.475 175.286 175.900 -0.230 0.000 0.981 350 Y CA -0.946 57.042 58.100 -0.187 0.000 1.033 350 Y CB 1.514 39.779 38.460 -0.326 0.000 1.245 350 Y HN 0.329 nan 8.280 nan 0.000 0.455 351 V N 4.331 124.215 119.914 -0.050 0.000 2.459 351 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 351 V C -1.234 174.778 176.094 -0.137 0.000 1.029 351 V CA -1.089 61.208 62.300 -0.006 0.000 0.874 351 V CB 1.215 33.081 31.823 0.072 0.000 0.985 351 V HN 0.585 nan 8.190 nan 0.000 0.438 352 Y N 2.770 123.147 120.300 0.129 0.000 2.429 352 Y HA 0.734 5.286 4.550 0.003 0.000 0.342 352 Y C -0.143 175.791 175.900 0.057 0.000 1.004 352 Y CA -1.052 57.113 58.100 0.109 0.000 1.075 352 Y CB 2.212 40.704 38.460 0.053 0.000 1.214 352 Y HN 0.314 nan 8.280 nan 0.000 0.455 353 V N 3.333 123.404 119.914 0.262 0.000 2.482 353 V HA 0.271 4.390 4.120 -0.001 0.000 0.295 353 V C -0.908 175.368 176.094 0.302 0.000 1.026 353 V CA -1.066 61.332 62.300 0.163 0.000 0.856 353 V CB 1.446 33.240 31.823 -0.048 0.000 1.001 353 V HN 0.697 nan 8.190 nan 0.000 0.424 354 D N 3.127 123.677 120.400 0.250 0.000 2.255 354 D HA 0.380 5.019 4.640 -0.001 0.000 0.249 354 D C -0.875 175.642 176.300 0.362 0.000 1.078 354 D CA 0.173 54.315 54.000 0.238 0.000 0.896 354 D CB 2.123 43.012 40.800 0.149 0.000 1.194 354 D HN 0.588 nan 8.370 nan 0.000 0.429 355 Y N 1.361 121.805 120.300 0.240 0.000 2.442 355 Y HA 0.463 5.014 4.550 0.002 0.000 0.344 355 Y C -1.738 174.195 175.900 0.055 0.000 0.976 355 Y CA -1.087 57.164 58.100 0.251 0.000 1.040 355 Y CB 1.560 40.266 38.460 0.410 0.000 1.228 355 Y HN 0.529 nan 8.280 nan 0.000 0.451 356 W N 7.635 128.290 121.300 -1.076 0.000 3.127 356 W HA 0.551 5.211 4.660 -0.001 0.000 0.330 356 W C -2.147 173.476 176.519 -1.494 0.000 1.187 356 W CA -0.518 56.030 57.345 -1.329 0.000 1.198 356 W CB 1.447 30.524 29.460 -0.638 0.000 1.408 356 W HN 0.698 nan 8.180 nan 0.000 0.529 357 D N 1.733 120.651 120.400 -2.471 0.000 2.570 357 D HA 0.213 4.852 4.640 -0.001 0.000 0.244 357 D C 0.202 175.283 176.300 -2.032 0.000 1.178 357 D CA -0.510 52.429 54.000 -1.768 0.000 0.881 357 D CB 1.474 41.864 40.800 -0.683 0.000 1.453 357 D HN 0.355 nan 8.370 nan 0.000 0.447 358 D N -0.290 119.312 120.400 -1.330 0.000 2.358 358 D HA -0.027 4.612 4.640 -0.001 0.000 0.241 358 D C 0.203 176.315 176.300 -0.314 0.000 1.094 358 D CA -0.114 53.465 54.000 -0.702 0.000 0.907 358 D CB -0.629 40.024 40.800 -0.246 0.000 0.893 358 D HN 0.355 nan 8.370 nan 0.000 0.528 359 S N -0.957 114.591 115.700 -0.254 0.000 2.624 359 S HA 0.060 4.530 4.470 -0.001 0.000 0.263 359 S C 1.190 175.730 174.600 -0.099 0.000 1.287 359 S CA -0.531 57.603 58.200 -0.109 0.000 0.990 359 S CB 1.702 64.876 63.200 -0.043 0.000 0.950 359 S HN 0.008 nan 8.310 nan 0.000 0.561 360 Q N 1.069 120.795 119.800 -0.123 0.000 2.181 360 Q HA -0.049 4.290 4.340 -0.001 0.000 0.205 360 Q C 2.159 177.857 176.000 -0.502 0.000 0.980 360 Q CA 2.115 57.809 55.803 -0.181 0.000 0.862 360 Q CB -1.149 27.546 28.738 -0.072 0.000 0.905 360 Q HN 0.925 nan 8.270 nan 0.000 0.429 361 A N -0.669 121.702 122.820 -0.748 0.000 1.986 361 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 361 A C 1.482 178.544 177.584 -0.870 0.000 1.171 361 A CA 1.502 52.777 52.037 -1.270 0.000 0.640 361 A CB -0.800 17.751 19.000 -0.750 0.000 0.811 361 A HN 0.484 nan 8.150 nan 0.000 0.451 362 F N -0.189 119.599 119.950 -0.269 0.000 2.797 362 F HA 0.163 4.689 4.527 -0.002 0.000 0.302 362 F C 1.001 176.783 175.800 -0.031 0.000 1.130 362 F CA -0.042 57.880 58.000 -0.130 0.000 1.387 362 F CB 0.168 39.022 39.000 -0.243 0.000 1.107 362 F HN -0.071 nan 8.300 nan 0.000 0.577 363 R N 1.856 122.360 120.500 0.007 0.000 2.370 363 R HA 0.022 4.361 4.340 -0.001 0.000 0.309 363 R C 0.323 176.661 176.300 0.064 0.000 1.059 363 R CA 0.064 56.195 56.100 0.052 0.000 0.981 363 R CB -0.252 30.055 30.300 0.011 0.000 0.972 363 R HN 0.262 nan 8.270 nan 0.000 0.437 364 N N 1.410 120.157 118.700 0.079 0.000 2.710 364 N HA -0.247 4.493 4.740 -0.001 0.000 0.249 364 N C -0.049 175.520 175.510 0.099 0.000 1.059 364 N CA 0.795 53.897 53.050 0.086 0.000 0.720 364 N CB -0.673 37.876 38.487 0.102 0.000 0.983 364 N HN 0.635 nan 8.380 nan 0.000 0.544 365 M N 0.886 120.527 119.600 0.067 0.000 2.685 365 M HA 0.086 4.566 4.480 -0.001 0.000 0.316 365 M C 0.609 176.900 176.300 -0.015 0.000 1.523 365 M CA 0.210 55.535 55.300 0.040 0.000 1.472 365 M CB 0.210 32.808 32.600 -0.004 0.000 1.525 365 M HN -0.007 nan 8.290 nan 0.000 0.471 366 V N 4.665 124.552 119.914 -0.045 0.000 3.251 366 V HA 0.102 4.221 4.120 -0.001 0.000 0.239 366 V C -0.638 175.193 176.094 -0.439 0.000 1.332 366 V CA 0.279 62.410 62.300 -0.282 0.000 1.224 366 V CB 0.316 31.887 31.823 -0.420 0.000 1.004 366 V HN 0.658 nan 8.190 nan 0.000 0.464 367 Y N 0.592 120.917 120.300 0.042 0.000 2.447 367 Y HA 0.703 5.253 4.550 -0.001 0.000 0.325 367 Y C -0.394 175.517 175.900 0.018 0.000 0.976 367 Y CA -0.739 57.367 58.100 0.010 0.000 1.280 367 Y CB 1.561 40.011 38.460 -0.017 0.000 1.104 367 Y HN -0.137 nan 8.280 nan 0.000 0.486 368 V N 4.878 124.859 119.914 0.112 0.000 2.628 368 V HA 0.698 4.817 4.120 -0.001 0.000 0.306 368 V C -0.344 175.783 176.094 0.055 0.000 1.045 368 V CA -1.045 61.300 62.300 0.075 0.000 0.905 368 V CB 2.119 33.958 31.823 0.027 0.000 0.997 368 V HN 0.787 nan 8.190 nan 0.000 0.436 369 R N 1.366 121.896 120.500 0.050 0.000 2.836 369 R HA 0.668 5.007 4.340 -0.001 0.000 0.269 369 R C -0.122 176.198 176.300 0.034 0.000 1.010 369 R CA -0.328 55.791 56.100 0.032 0.000 0.930 369 R CB 1.532 31.846 30.300 0.024 0.000 1.218 369 R HN 0.549 nan 8.270 nan 0.000 0.473 370 S N -0.299 115.417 115.700 0.027 0.000 3.587 370 S HA -0.145 4.324 4.470 -0.001 0.000 0.337 370 S C 0.114 174.743 174.600 0.050 0.000 1.119 370 S CA 0.650 58.869 58.200 0.032 0.000 0.976 370 S CB -1.367 61.850 63.200 0.028 0.000 0.922 370 S HN 0.551 nan 8.310 nan 0.000 0.503 371 L N 1.189 122.439 121.223 0.045 0.000 2.410 371 L HA 0.473 4.813 4.340 -0.001 0.000 0.273 371 L C 0.367 177.279 176.870 0.069 0.000 1.144 371 L CA 0.213 55.088 54.840 0.059 0.000 0.863 371 L CB 0.590 42.657 42.059 0.012 0.000 1.140 371 L HN 0.448 nan 8.230 nan 0.000 0.463 372 A N 4.630 127.519 122.820 0.115 0.000 2.449 372 A HA 0.898 5.218 4.320 -0.001 0.000 0.302 372 A C -1.176 176.517 177.584 0.182 0.000 1.048 372 A CA -0.195 51.911 52.037 0.114 0.000 0.708 372 A CB 1.821 20.875 19.000 0.090 0.000 1.274 372 A HN 0.877 nan 8.150 nan 0.000 0.410 373 A N 1.784 124.705 122.820 0.169 0.000 2.549 373 A HA 0.791 5.110 4.320 -0.001 0.000 0.297 373 A C -1.224 176.442 177.584 0.137 0.000 1.061 373 A CA -0.629 51.544 52.037 0.226 0.000 0.690 373 A CB 1.420 20.640 19.000 0.367 0.000 1.287 373 A HN 0.874 nan 8.150 nan 0.000 0.402 374 N N 1.856 120.620 118.700 0.107 0.000 2.461 374 N HA 0.569 5.308 4.740 -0.001 0.000 0.284 374 N C -2.156 173.367 175.510 0.022 0.000 1.049 374 N CA -0.233 52.852 53.050 0.058 0.000 0.889 374 N CB 1.126 39.642 38.487 0.049 0.000 1.365 374 N HN 0.441 nan 8.380 nan 0.000 0.499 375 L N 2.451 123.680 121.223 0.010 0.000 2.381 375 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 375 L C 0.742 177.644 176.870 0.053 0.000 0.997 375 L CA -0.611 54.224 54.840 -0.009 0.000 0.818 375 L CB 1.619 43.636 42.059 -0.071 0.000 1.310 375 L HN 0.508 nan 8.230 nan 0.000 0.416 376 N N -0.315 118.414 118.700 0.048 0.000 2.317 376 N HA 0.327 5.066 4.740 -0.001 0.000 0.245 376 N C -0.493 175.071 175.510 0.091 0.000 1.294 376 N CA -0.192 52.895 53.050 0.061 0.000 0.924 376 N CB 0.698 39.206 38.487 0.036 0.000 1.186 376 N HN 0.581 nan 8.380 nan 0.000 0.495 377 S N -0.320 115.418 115.700 0.062 0.000 2.681 377 S HA 0.590 5.060 4.470 -0.001 0.000 0.299 377 S C -1.042 173.530 174.600 -0.047 0.000 1.113 377 S CA -0.663 57.539 58.200 0.003 0.000 1.013 377 S CB 1.297 64.494 63.200 -0.004 0.000 1.076 377 S HN 0.276 nan 8.310 nan 0.000 0.534 378 V N 3.844 123.679 119.914 -0.131 0.000 3.012 378 V HA 0.596 4.715 4.120 -0.001 0.000 0.307 378 V C -1.450 174.553 176.094 -0.153 0.000 1.166 378 V CA -0.817 61.420 62.300 -0.105 0.000 0.974 378 V CB 1.927 33.701 31.823 -0.082 0.000 1.040 378 V HN 0.941 nan 8.190 nan 0.000 0.428 379 I N 4.882 125.395 120.570 -0.096 0.000 2.359 379 I HA 0.486 4.655 4.170 -0.001 0.000 0.294 379 I C -0.595 175.435 176.117 -0.145 0.000 0.987 379 I CA -0.343 60.901 61.300 -0.093 0.000 1.225 379 I CB 1.503 39.492 38.000 -0.018 0.000 1.366 379 I HN 0.514 nan 8.210 nan 0.000 0.466 380 C N 4.075 123.245 119.300 -0.216 0.000 2.345 380 C HA 0.621 5.080 4.460 -0.001 0.000 0.323 380 C C 0.563 175.527 174.990 -0.044 0.000 1.276 380 C CA -0.510 58.302 59.018 -0.344 0.000 1.543 380 C CB 0.879 28.322 27.740 -0.495 0.000 2.211 380 C HN 0.809 nan 8.230 nan 0.000 0.493 381 T N 0.391 115.011 114.554 0.109 0.000 2.912 381 T HA 0.749 5.099 4.350 -0.001 0.000 0.288 381 T C 0.072 174.819 174.700 0.077 0.000 1.030 381 T CA -0.349 61.798 62.100 0.079 0.000 1.020 381 T CB 1.756 70.669 68.868 0.074 0.000 1.056 381 T HN 0.882 nan 8.240 nan 0.000 0.480 382 G N 0.107 108.918 108.800 0.019 0.000 2.356 382 G HA2 0.565 4.525 3.960 -0.001 0.000 0.298 382 G HA3 0.565 4.525 3.960 -0.001 0.000 0.298 382 G C 0.329 175.221 174.900 -0.014 0.000 1.145 382 G CA -0.587 44.500 45.100 -0.022 0.000 0.850 382 G HN 1.005 nan 8.290 nan 0.000 0.487 383 G N 0.912 109.700 108.800 -0.020 0.000 2.547 383 G HA2 0.459 4.418 3.960 -0.001 0.000 0.291 383 G HA3 0.459 4.418 3.960 -0.001 0.000 0.291 383 G C -0.649 174.236 174.900 -0.026 0.000 1.211 383 G CA -0.523 44.564 45.100 -0.022 0.000 0.950 383 G HN 0.497 nan 8.290 nan 0.000 0.504 384 D N -1.142 119.239 120.400 -0.032 0.000 2.339 384 D HA 0.373 5.013 4.640 -0.001 0.000 0.245 384 D C -1.103 175.170 176.300 -0.045 0.000 1.115 384 D CA 0.643 54.621 54.000 -0.038 0.000 0.917 384 D CB 1.140 41.908 40.800 -0.052 0.000 1.192 384 D HN 0.232 nan 8.370 nan 0.000 0.428 385 Y N 0.623 120.796 120.300 -0.212 0.000 2.315 385 Y HA 0.266 4.816 4.550 -0.001 0.000 0.324 385 Y C -0.906 174.699 175.900 -0.491 0.000 1.062 385 Y CA -0.556 57.323 58.100 -0.368 0.000 1.159 385 Y CB 1.160 39.336 38.460 -0.472 0.000 1.145 385 Y HN 0.199 nan 8.280 nan 0.000 0.442 386 S N 5.825 121.047 115.700 -0.798 0.000 2.537 386 S HA 0.425 4.894 4.470 -0.001 0.000 0.275 386 S C -1.000 173.072 174.600 -0.881 0.000 1.272 386 S CA -0.307 57.568 58.200 -0.541 0.000 1.050 386 S CB 0.204 63.288 63.200 -0.192 0.000 0.961 386 S HN 0.484 nan 8.310 nan 0.000 0.496 387 F N 1.955 121.615 119.950 -0.482 0.000 2.291 387 F HA 0.409 4.935 4.527 -0.002 0.000 0.368 387 F C 0.768 176.191 175.800 -0.630 0.000 1.085 387 F CA -0.878 56.742 58.000 -0.633 0.000 1.165 387 F CB 0.262 38.676 39.000 -0.977 0.000 1.429 387 F HN 0.632 nan 8.300 nan 0.000 0.503 388 A N 5.706 128.071 122.820 -0.758 0.000 2.489 388 A HA 0.374 4.693 4.320 -0.001 0.000 0.289 388 A C 0.118 177.309 177.584 -0.655 0.000 1.216 388 A CA -0.239 50.840 52.037 -1.596 0.000 0.883 388 A CB -0.596 17.474 19.000 -1.550 0.000 1.110 388 A HN 0.751 nan 8.150 nan 0.000 0.523 389 L N 4.591 125.509 121.223 -0.509 0.000 2.395 389 L HA 0.243 4.583 4.340 -0.001 0.000 0.269 389 L C -0.810 175.915 176.870 -0.242 0.000 1.133 389 L CA -1.746 52.927 54.840 -0.278 0.000 0.812 389 L CB 0.802 42.787 42.059 -0.123 0.000 1.125 389 L HN 0.505 nan 8.230 nan 0.000 0.452 390 P HA -0.085 nan 4.420 nan 0.000 0.219 390 P C 0.069 177.371 177.300 0.003 0.000 1.146 390 P CA 1.034 64.025 63.100 -0.182 0.000 0.808 390 P CB 0.334 31.906 31.700 -0.213 0.000 0.779 391 V N -1.708 118.233 119.914 0.045 0.000 2.888 391 V HA 0.679 4.799 4.120 -0.001 0.000 0.309 391 V C 0.257 176.487 176.094 0.228 0.000 1.114 391 V CA -0.106 62.300 62.300 0.178 0.000 0.940 391 V CB 1.246 33.207 31.823 0.229 0.000 1.021 391 V HN 0.478 nan 8.190 nan 0.000 0.426 392 G N 2.832 111.738 108.800 0.178 0.000 2.685 392 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.387 392 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.387 392 G C -0.861 174.133 174.900 0.155 0.000 1.324 392 G CA -0.737 44.456 45.100 0.156 0.000 0.878 392 G HN 0.671 nan 8.290 nan 0.000 0.527 393 Q N -0.853 119.006 119.800 0.099 0.000 2.392 393 Q HA 0.242 4.581 4.340 -0.001 0.000 0.262 393 Q C -0.194 175.928 176.000 0.205 0.000 1.003 393 Q CA 0.185 56.020 55.803 0.053 0.000 0.888 393 Q CB 0.581 29.324 28.738 0.008 0.000 1.260 393 Q HN 0.490 nan 8.270 nan 0.000 0.435 394 W N 3.092 124.336 121.300 -0.095 0.000 2.331 394 W HA 0.334 4.993 4.660 -0.001 0.000 0.306 394 W C -1.986 174.417 176.519 -0.193 0.000 1.162 394 W CA -2.673 54.588 57.345 -0.140 0.000 1.232 394 W CB -0.300 29.090 29.460 -0.117 0.000 1.235 394 W HN 0.404 nan 8.180 nan 0.000 0.479 395 P HA 0.163 nan 4.420 nan 0.000 0.272 395 P C -0.669 176.624 177.300 -0.012 0.000 1.223 395 P CA -0.101 62.846 63.100 -0.254 0.000 0.784 395 P CB 0.972 32.149 31.700 -0.871 0.000 0.923 396 V N 3.690 123.615 119.914 0.018 0.000 2.524 396 V HA 0.301 4.421 4.120 -0.001 0.000 0.297 396 V C -0.077 176.067 176.094 0.082 0.000 1.035 396 V CA -0.560 61.781 62.300 0.069 0.000 0.867 396 V CB 1.560 33.390 31.823 0.013 0.000 1.004 396 V HN 0.581 nan 8.190 nan 0.000 0.426 397 M N 4.295 124.001 119.600 0.178 0.000 2.188 397 M HA 0.467 4.946 4.480 -0.001 0.000 0.354 397 M C -0.156 176.163 176.300 0.032 0.000 1.342 397 M CA 0.856 56.218 55.300 0.103 0.000 1.117 397 M CB 0.771 33.431 32.600 0.099 0.000 1.670 397 M HN 0.788 nan 8.290 nan 0.000 0.466 398 T N 3.518 118.094 114.554 0.037 0.000 2.916 398 T HA 0.782 5.131 4.350 -0.001 0.000 0.305 398 T C -0.347 174.387 174.700 0.057 0.000 1.119 398 T CA 0.543 62.656 62.100 0.023 0.000 1.008 398 T CB 1.290 70.163 68.868 0.010 0.000 1.129 398 T HN 1.244 nan 8.240 nan 0.000 0.480 399 G N 1.280 110.100 108.800 0.034 0.000 2.587 399 G HA2 0.447 4.406 3.960 -0.001 0.000 0.212 399 G HA3 0.447 4.406 3.960 -0.001 0.000 0.212 399 G C 0.355 175.298 174.900 0.072 0.000 1.327 399 G CA 0.170 45.304 45.100 0.056 0.000 0.898 399 G HN 2.508 nan 8.290 nan 0.000 0.551 400 G N -2.043 106.825 108.800 0.113 0.000 2.697 400 G HA2 0.590 4.550 3.960 -0.001 0.000 0.686 400 G HA3 0.590 4.550 3.960 -0.001 0.000 0.686 400 G C -0.106 174.839 174.900 0.076 0.000 1.179 400 G CA 0.876 46.055 45.100 0.132 0.000 0.765 400 G HN 3.046 nan 8.290 nan 0.000 0.649 401 A N -0.175 122.705 122.820 0.101 0.000 2.585 401 A HA 1.053 5.373 4.320 -0.001 0.000 0.299 401 A C -0.256 177.378 177.584 0.084 0.000 1.047 401 A CA 0.491 52.572 52.037 0.072 0.000 0.723 401 A CB 1.139 20.188 19.000 0.081 0.000 1.275 401 A HN 2.598 nan 8.150 nan 0.000 0.408 402 V N -0.797 119.135 119.914 0.030 0.000 3.087 402 V HA 0.973 5.092 4.120 -0.001 0.000 0.306 402 V C -0.245 175.839 176.094 -0.018 0.000 1.187 402 V CA -0.184 62.134 62.300 0.031 0.000 0.999 402 V CB 1.654 33.485 31.823 0.013 0.000 1.049 402 V HN 1.857 nan 8.190 nan 0.000 0.431 403 S N 3.084 118.779 115.700 -0.008 0.000 2.472 403 S HA 0.860 5.329 4.470 -0.001 0.000 0.303 403 S C -0.892 173.539 174.600 -0.281 0.000 1.099 403 S CA -0.704 57.417 58.200 -0.131 0.000 1.077 403 S CB 1.438 64.606 63.200 -0.052 0.000 1.031 403 S HN 0.785 nan 8.310 nan 0.000 0.487 404 L N 3.904 124.901 121.223 -0.377 0.000 2.307 404 L HA 0.470 4.810 4.340 -0.001 0.000 0.282 404 L C 0.097 176.746 176.870 -0.368 0.000 1.051 404 L CA 0.065 54.736 54.840 -0.282 0.000 0.804 404 L CB 0.571 42.382 42.059 -0.414 0.000 1.197 404 L HN 0.726 nan 8.230 nan 0.000 0.431 405 H N 1.244 120.500 119.070 0.311 0.000 2.609 405 H HA 0.216 4.779 4.556 0.011 0.000 0.344 405 H C -0.403 175.086 175.328 0.267 0.000 1.040 405 H CA -0.642 55.564 56.048 0.264 0.000 1.216 405 H CB 2.114 31.959 29.762 0.139 0.000 1.529 405 H HN 0.504 nan 8.280 nan 0.000 0.519 406 S N 2.190 118.039 115.700 0.249 0.000 2.575 406 S HA 0.231 4.701 4.470 -0.001 0.000 0.295 406 S C 0.396 174.969 174.600 -0.045 0.000 1.267 406 S CA -0.057 58.079 58.200 -0.108 0.000 1.074 406 S CB -0.288 62.873 63.200 -0.065 0.000 0.829 406 S HN 0.778 nan 8.310 nan 0.000 0.497 407 A N 4.270 127.004 122.820 -0.143 0.000 3.453 407 A HA 0.668 4.987 4.320 -0.001 0.000 0.262 407 A C 0.352 177.875 177.584 -0.103 0.000 1.026 407 A CA 0.022 52.028 52.037 -0.052 0.000 0.938 407 A CB -0.221 18.805 19.000 0.045 0.000 1.246 407 A HN 1.865 nan 8.150 nan 0.000 0.546 408 G N -0.686 108.062 108.800 -0.086 0.000 2.674 408 G HA2 0.417 4.377 3.960 -0.001 0.000 0.686 408 G HA3 0.417 4.377 3.960 -0.001 0.000 0.686 408 G C -1.100 173.738 174.900 -0.103 0.000 1.195 408 G CA -0.281 44.769 45.100 -0.083 0.000 0.776 408 G HN 1.446 nan 8.290 nan 0.000 0.654 409 V N 0.605 120.452 119.914 -0.110 0.000 2.888 409 V HA 0.935 5.054 4.120 -0.001 0.000 0.309 409 V C 0.239 176.214 176.094 -0.198 0.000 1.114 409 V CA 0.020 62.185 62.300 -0.224 0.000 0.940 409 V CB 1.873 33.546 31.823 -0.250 0.000 1.021 409 V HN 1.567 nan 8.190 nan 0.000 0.426 410 T N 2.973 117.385 114.554 -0.237 0.000 2.816 410 T HA 0.679 5.028 4.350 -0.001 0.000 0.299 410 T C -1.195 173.391 174.700 -0.191 0.000 1.230 410 T CA -0.489 61.509 62.100 -0.169 0.000 1.007 410 T CB 1.491 70.289 68.868 -0.117 0.000 1.289 410 T HN 0.501 nan 8.240 nan 0.000 0.508 411 L N 2.715 123.853 121.223 -0.142 0.000 2.418 411 L HA 0.674 5.014 4.340 -0.001 0.000 0.265 411 L C 0.445 177.248 176.870 -0.113 0.000 1.143 411 L CA -0.435 54.327 54.840 -0.130 0.000 0.809 411 L CB 1.346 43.339 42.059 -0.110 0.000 1.124 411 L HN 0.894 nan 8.230 nan 0.000 0.456 412 S N -0.055 115.585 115.700 -0.101 0.000 2.656 412 S HA 0.607 5.077 4.470 -0.001 0.000 0.273 412 S C -0.845 173.673 174.600 -0.137 0.000 1.168 412 S CA -0.806 57.337 58.200 -0.096 0.000 0.817 412 S CB 2.131 65.285 63.200 -0.075 0.000 1.146 412 S HN 0.453 nan 8.310 nan 0.000 0.475 413 T N 1.767 116.192 114.554 -0.214 0.000 2.841 413 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 413 T C -1.167 173.214 174.700 -0.532 0.000 0.991 413 T CA -0.505 61.315 62.100 -0.466 0.000 0.966 413 T CB 1.454 69.838 68.868 -0.807 0.000 0.962 413 T HN 0.593 nan 8.240 nan 0.000 0.438 414 Q N 2.341 121.871 119.800 -0.450 0.000 2.377 414 Q HA 0.305 4.645 4.340 -0.001 0.000 0.249 414 Q C -0.860 174.886 176.000 -0.423 0.000 1.005 414 Q CA -0.324 55.298 55.803 -0.303 0.000 0.912 414 Q CB 0.597 29.195 28.738 -0.233 0.000 1.223 414 Q HN 0.570 nan 8.270 nan 0.000 0.459 415 F N 2.340 122.225 119.950 -0.108 0.000 2.567 415 F HA 0.063 4.590 4.527 -0.001 0.000 0.352 415 F C 1.369 177.108 175.800 -0.102 0.000 1.229 415 F CA -0.414 57.522 58.000 -0.107 0.000 1.228 415 F CB -0.009 38.955 39.000 -0.060 0.000 1.568 415 F HN 0.346 nan 8.300 nan 0.000 0.634 416 T N -2.650 111.858 114.554 -0.076 0.000 2.732 416 T HA 0.083 4.433 4.350 -0.001 0.000 0.287 416 T C 1.234 175.951 174.700 0.029 0.000 0.993 416 T CA -0.775 61.287 62.100 -0.062 0.000 0.966 416 T CB 0.878 69.608 68.868 -0.230 0.000 1.047 416 T HN 0.348 nan 8.240 nan 0.000 0.527 417 D N -0.639 119.796 120.400 0.058 0.000 2.182 417 D HA -0.021 4.618 4.640 -0.001 0.000 0.201 417 D C 0.951 177.349 176.300 0.163 0.000 0.986 417 D CA 1.179 55.233 54.000 0.090 0.000 0.847 417 D CB -0.149 40.694 40.800 0.073 0.000 0.942 417 D HN 0.482 nan 8.370 nan 0.000 0.467 418 F N 0.567 120.477 119.950 -0.066 0.000 2.294 418 F HA 0.178 4.705 4.527 -0.001 0.000 0.241 418 F C 0.311 176.050 175.800 -0.102 0.000 1.009 418 F CA -0.283 57.673 58.000 -0.073 0.000 1.165 418 F CB -0.323 38.630 39.000 -0.078 0.000 1.445 418 F HN -0.393 nan 8.300 nan 0.000 0.632 419 V N 1.743 121.431 119.914 -0.377 0.000 2.649 419 V HA 0.285 4.404 4.120 -0.001 0.000 0.292 419 V C -0.049 175.803 176.094 -0.403 0.000 1.055 419 V CA -0.537 61.447 62.300 -0.528 0.000 1.023 419 V CB 0.973 32.447 31.823 -0.581 0.000 0.992 419 V HN 0.324 nan 8.190 nan 0.000 0.480 420 S N 5.513 120.992 115.700 -0.368 0.000 2.404 420 S HA 0.498 4.967 4.470 -0.001 0.000 0.309 420 S C -0.241 174.078 174.600 -0.468 0.000 1.076 420 S CA -0.443 57.514 58.200 -0.405 0.000 1.095 420 S CB -0.006 63.006 63.200 -0.314 0.000 0.972 420 S HN 0.473 nan 8.310 nan 0.000 0.484 421 L N 3.786 124.662 121.223 -0.579 0.000 2.360 421 L HA 0.279 4.618 4.340 -0.001 0.000 0.276 421 L C 0.660 177.359 176.870 -0.284 0.000 1.121 421 L CA -0.557 53.921 54.840 -0.604 0.000 0.845 421 L CB 0.213 41.665 42.059 -1.012 0.000 1.143 421 L HN 0.467 nan 8.230 nan 0.000 0.452 422 N N 2.304 120.983 118.700 -0.035 0.000 2.452 422 N HA 0.190 4.929 4.740 -0.001 0.000 0.266 422 N C -0.631 175.030 175.510 0.252 0.000 1.175 422 N CA 0.100 53.191 53.050 0.068 0.000 0.945 422 N CB 1.241 39.801 38.487 0.122 0.000 1.063 422 N HN 0.617 nan 8.380 nan 0.000 0.472 423 S N 1.446 117.222 115.700 0.126 0.000 2.740 423 S HA 0.586 5.055 4.470 -0.001 0.000 0.300 423 S C -0.303 174.348 174.600 0.085 0.000 1.147 423 S CA -0.776 57.540 58.200 0.192 0.000 0.871 423 S CB 1.613 64.866 63.200 0.088 0.000 1.173 423 S HN 0.296 nan 8.310 nan 0.000 0.510 424 L N 1.582 122.848 121.223 0.071 0.000 2.322 424 L HA 0.589 4.929 4.340 -0.001 0.000 0.281 424 L C -0.091 176.570 176.870 -0.348 0.000 1.014 424 L CA -0.523 54.166 54.840 -0.252 0.000 0.815 424 L CB 1.613 43.410 42.059 -0.436 0.000 1.247 424 L HN 0.534 nan 8.230 nan 0.000 0.421 425 R N 3.038 123.304 120.500 -0.389 0.000 2.265 425 R HA 0.461 4.800 4.340 -0.001 0.000 0.328 425 R C -1.544 174.537 176.300 -0.365 0.000 0.969 425 R CA -0.456 55.506 56.100 -0.229 0.000 0.832 425 R CB 0.682 30.927 30.300 -0.092 0.000 1.139 425 R HN 0.294 nan 8.270 nan 0.000 0.457 426 F N 3.704 123.651 119.950 -0.006 0.000 2.405 426 F HA 0.404 4.931 4.527 -0.000 0.000 0.355 426 F C 0.796 176.421 175.800 -0.292 0.000 1.121 426 F CA -0.563 57.317 58.000 -0.200 0.000 1.112 426 F CB 1.197 40.050 39.000 -0.245 0.000 1.126 426 F HN 0.343 nan 8.300 nan 0.000 0.481 427 R N 3.519 123.870 120.500 -0.249 0.000 2.368 427 R HA 0.602 4.942 4.340 -0.001 0.000 0.302 427 R C -1.808 174.165 176.300 -0.546 0.000 1.002 427 R CA -0.407 55.469 56.100 -0.374 0.000 0.929 427 R CB 0.679 30.759 30.300 -0.367 0.000 1.073 427 R HN 0.518 nan 8.270 nan 0.000 0.464 428 F N 3.791 123.643 119.950 -0.164 0.000 2.493 428 F HA 0.414 4.936 4.527 -0.007 0.000 0.329 428 F C 0.328 176.204 175.800 0.127 0.000 1.126 428 F CA -0.899 57.090 58.000 -0.018 0.000 0.937 428 F CB 1.597 40.556 39.000 -0.068 0.000 1.146 428 F HN 0.466 nan 8.300 nan 0.000 0.442 429 R N 3.210 123.925 120.500 0.358 0.000 2.528 429 R HA 0.813 5.152 4.340 -0.001 0.000 0.271 429 R C -1.525 174.918 176.300 0.239 0.000 1.056 429 R CA -0.632 55.649 56.100 0.302 0.000 1.117 429 R CB 0.919 31.372 30.300 0.255 0.000 1.085 429 R HN 0.699 nan 8.270 nan 0.000 0.530 430 L N 0.762 122.056 121.223 0.118 0.000 2.354 430 L HA 0.500 4.840 4.340 -0.001 0.000 0.269 430 L C -0.486 176.464 176.870 0.132 0.000 1.005 430 L CA -1.013 53.905 54.840 0.131 0.000 0.819 430 L CB 2.510 44.595 42.059 0.044 0.000 1.311 430 L HN 0.728 nan 8.230 nan 0.000 0.423 431 T N 1.362 116.024 114.554 0.181 0.000 2.841 431 T HA 0.401 4.750 4.350 -0.001 0.000 0.285 431 T C -0.254 174.510 174.700 0.107 0.000 0.991 431 T CA -0.509 61.670 62.100 0.132 0.000 0.966 431 T CB 1.866 70.844 68.868 0.184 0.000 0.962 431 T HN 0.423 nan 8.240 nan 0.000 0.438 432 V N 1.769 121.728 119.914 0.075 0.000 2.811 432 V HA 0.622 4.742 4.120 -0.001 0.000 0.302 432 V C -0.018 176.135 176.094 0.099 0.000 1.063 432 V CA -0.286 62.080 62.300 0.109 0.000 1.088 432 V CB 0.702 32.609 31.823 0.140 0.000 0.982 432 V HN 0.744 nan 8.190 nan 0.000 0.485 433 E N 1.207 121.506 120.200 0.165 0.000 2.423 433 E HA 0.476 4.825 4.350 -0.001 0.000 0.269 433 E C -0.949 175.800 176.600 0.248 0.000 0.948 433 E CA -0.957 55.532 56.400 0.149 0.000 0.802 433 E CB 1.476 31.239 29.700 0.105 0.000 1.339 433 E HN 0.787 nan 8.360 nan 0.000 0.445 434 E N 2.295 122.616 120.200 0.201 0.000 2.366 434 E HA 0.274 4.624 4.350 -0.001 0.000 0.266 434 E C -1.923 174.754 176.600 0.127 0.000 1.051 434 E CA -1.439 55.088 56.400 0.212 0.000 0.884 434 E CB 0.398 30.187 29.700 0.148 0.000 1.006 434 E HN 0.220 nan 8.360 nan 0.000 0.417 435 P HA 0.159 nan 4.420 nan 0.000 0.285 435 P C -0.516 176.765 177.300 -0.031 0.000 1.280 435 P CA -0.550 62.583 63.100 0.055 0.000 0.862 435 P CB 1.100 32.813 31.700 0.022 0.000 1.153 436 S N 0.771 116.306 115.700 -0.276 0.000 2.608 436 S HA 0.503 4.973 4.470 -0.001 0.000 0.261 436 S C 0.241 174.708 174.600 -0.221 0.000 1.314 436 S CA -0.460 57.365 58.200 -0.626 0.000 0.992 436 S CB -0.240 62.299 63.200 -1.103 0.000 0.935 436 S HN 0.474 nan 8.310 nan 0.000 0.564 437 F N -0.819 118.972 119.950 -0.264 0.000 2.509 437 F HA 0.908 5.433 4.527 -0.003 0.000 0.334 437 F C 0.015 175.736 175.800 -0.131 0.000 1.060 437 F CA -0.608 57.296 58.000 -0.160 0.000 0.997 437 F CB 1.193 40.111 39.000 -0.136 0.000 1.271 437 F HN 0.908 nan 8.300 nan 0.000 0.488 438 S N 0.330 116.120 115.700 0.150 0.000 2.672 438 S HA 0.748 5.217 4.470 -0.001 0.000 0.271 438 S C -1.532 173.120 174.600 0.086 0.000 1.171 438 S CA -1.016 57.210 58.200 0.043 0.000 0.817 438 S CB 1.445 64.626 63.200 -0.031 0.000 1.150 438 S HN 0.779 nan 8.310 nan 0.000 0.478 439 I N 2.247 122.822 120.570 0.009 0.000 2.468 439 I HA 0.323 4.493 4.170 -0.001 0.000 0.284 439 I C 0.294 176.366 176.117 -0.075 0.000 1.038 439 I CA -0.569 60.702 61.300 -0.049 0.000 1.083 439 I CB 2.138 40.041 38.000 -0.163 0.000 1.223 439 I HN 0.934 nan 8.210 nan 0.000 0.443 440 T N 2.492 117.015 114.554 -0.051 0.000 2.903 440 T HA 0.242 4.591 4.350 -0.001 0.000 0.314 440 T C 0.823 175.475 174.700 -0.079 0.000 1.078 440 T CA -0.135 61.935 62.100 -0.049 0.000 1.114 440 T CB 0.591 69.439 68.868 -0.033 0.000 0.987 440 T HN 0.806 nan 8.240 nan 0.000 0.548 441 R N -1.196 119.275 120.500 -0.049 0.000 3.774 441 R HA -0.143 4.196 4.340 -0.001 0.000 0.320 441 R C 0.194 176.481 176.300 -0.023 0.000 1.175 441 R CA 0.970 57.049 56.100 -0.034 0.000 0.849 441 R CB -3.060 27.207 30.300 -0.054 0.000 1.365 441 R HN 1.164 nan 8.270 nan 0.000 0.502 442 T N -3.745 110.792 114.554 -0.028 0.000 2.762 442 T HA 0.437 4.786 4.350 -0.001 0.000 0.301 442 T C 0.624 175.374 174.700 0.083 0.000 1.299 442 T CA -0.829 61.286 62.100 0.025 0.000 1.005 442 T CB 1.792 70.484 68.868 -0.294 0.000 1.377 442 T HN 0.241 nan 8.240 nan 0.000 0.504 443 R N 0.415 121.029 120.500 0.189 0.000 2.320 443 R HA 0.273 4.613 4.340 -0.001 0.000 0.211 443 R C -0.347 176.029 176.300 0.126 0.000 0.931 443 R CA -0.191 55.994 56.100 0.143 0.000 1.071 443 R CB -0.525 29.867 30.300 0.153 0.000 1.025 443 R HN 0.401 nan 8.270 nan 0.000 0.495 444 V N 2.657 122.647 119.914 0.127 0.000 2.408 444 V HA 0.231 4.350 4.120 -0.001 0.000 0.267 444 V C 0.157 176.256 176.094 0.008 0.000 1.047 444 V CA -0.045 62.316 62.300 0.103 0.000 0.937 444 V CB 0.800 32.712 31.823 0.148 0.000 0.999 444 V HN 0.568 nan 8.190 nan 0.000 0.472 445 S N 4.206 119.880 115.700 -0.044 0.000 2.611 445 S HA 0.664 5.133 4.470 -0.001 0.000 0.268 445 S C -0.246 174.240 174.600 -0.189 0.000 1.156 445 S CA -1.103 57.028 58.200 -0.116 0.000 0.817 445 S CB 1.710 64.872 63.200 -0.062 0.000 1.122 445 S HN 0.572 nan 8.310 nan 0.000 0.466 446 R N -0.500 119.849 120.500 -0.252 0.000 3.641 446 R HA -0.126 4.213 4.340 -0.001 0.000 0.286 446 R C -0.947 175.108 176.300 -0.409 0.000 1.153 446 R CA 0.586 56.513 56.100 -0.289 0.000 0.775 446 R CB -2.705 27.530 30.300 -0.107 0.000 1.215 446 R HN 0.718 nan 8.270 nan 0.000 0.474 447 L N 0.662 121.475 121.223 -0.684 0.000 2.309 447 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 447 L C 0.298 176.684 176.870 -0.808 0.000 1.036 447 L CA -0.777 53.616 54.840 -0.745 0.000 0.806 447 L CB 0.834 42.174 42.059 -1.198 0.000 1.220 447 L HN -0.113 nan 8.230 nan 0.000 0.429 448 Y N 1.240 121.450 120.300 -0.150 0.000 2.342 448 Y HA 0.735 5.287 4.550 0.004 0.000 0.334 448 Y C 0.783 176.796 175.900 0.188 0.000 1.067 448 Y CA -0.005 58.118 58.100 0.038 0.000 1.128 448 Y CB 2.025 40.507 38.460 0.037 0.000 1.200 448 Y HN 0.709 nan 8.280 nan 0.000 0.464 449 G N 1.414 110.437 108.800 0.371 0.000 2.361 449 G HA2 0.210 4.169 3.960 -0.001 0.000 0.331 449 G HA3 0.210 4.169 3.960 -0.001 0.000 0.331 449 G C -2.669 172.331 174.900 0.167 0.000 1.324 449 G CA -1.216 44.044 45.100 0.267 0.000 0.984 449 G HN 0.537 nan 8.290 nan 0.000 0.586 450 L N 1.513 122.757 121.223 0.035 0.000 2.294 450 L HA 0.722 5.062 4.340 -0.001 0.000 0.283 450 L C -2.322 174.485 176.870 -0.105 0.000 1.015 450 L CA -2.037 52.765 54.840 -0.063 0.000 0.831 450 L CB 1.688 43.706 42.059 -0.070 0.000 1.217 450 L HN 0.333 nan 8.230 nan 0.000 0.420 451 P HA 0.227 nan 4.420 nan 0.000 0.274 451 P C -0.411 176.647 177.300 -0.403 0.000 1.237 451 P CA -0.258 62.593 63.100 -0.416 0.000 0.793 451 P CB 0.951 32.226 31.700 -0.708 0.000 0.977 452 A N 1.737 124.186 122.820 -0.617 0.000 2.302 452 A HA 0.246 4.566 4.320 -0.001 0.000 0.219 452 A C 1.786 178.976 177.584 -0.657 0.000 1.243 452 A CA 1.009 52.373 52.037 -1.122 0.000 0.856 452 A CB -1.277 16.868 19.000 -1.424 0.000 0.893 452 A HN 0.521 nan 8.150 nan 0.000 0.491 453 A N 0.262 122.767 122.820 -0.526 0.000 1.854 453 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 453 A C 1.231 178.557 177.584 -0.430 0.000 1.192 453 A CA 1.524 53.200 52.037 -0.603 0.000 0.611 453 A CB -0.119 18.532 19.000 -0.582 0.000 0.832 453 A HN 0.444 nan 8.150 nan 0.000 0.442 454 N N -1.417 117.136 118.700 -0.246 0.000 2.673 454 N HA 0.181 4.921 4.740 -0.001 0.000 0.265 454 N C -2.469 173.000 175.510 -0.068 0.000 1.709 454 N CA -1.219 51.775 53.050 -0.093 0.000 0.792 454 N CB 1.040 39.527 38.487 0.000 0.000 1.286 454 N HN 0.077 nan 8.380 nan 0.000 0.506 455 P HA -0.010 nan 4.420 nan 0.000 0.230 455 P C 0.274 177.723 177.300 0.249 0.000 1.158 455 P CA 0.853 63.948 63.100 -0.009 0.000 0.769 455 P CB 0.555 32.157 31.700 -0.163 0.000 0.807 456 N N -0.189 118.621 118.700 0.183 0.000 2.373 456 N HA -0.044 4.696 4.740 -0.001 0.000 0.181 456 N C 0.528 175.993 175.510 -0.075 0.000 1.082 456 N CA 0.214 53.312 53.050 0.079 0.000 0.885 456 N CB -1.090 37.380 38.487 -0.029 0.000 0.977 456 N HN 0.055 nan 8.380 nan 0.000 0.462 457 N N 0.926 119.617 118.700 -0.014 0.000 2.699 457 N HA -0.247 4.493 4.740 -0.001 0.000 0.256 457 N C 0.857 176.305 175.510 -0.104 0.000 0.993 457 N CA 1.129 54.154 53.050 -0.043 0.000 0.759 457 N CB -1.319 37.167 38.487 -0.002 0.000 0.906 457 N HN 0.463 nan 8.380 nan 0.000 0.541 458 G N -1.106 107.627 108.800 -0.112 0.000 2.284 458 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.261 458 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.261 458 G C 0.239 175.015 174.900 -0.206 0.000 0.997 458 G CA 0.857 45.876 45.100 -0.134 0.000 0.621 458 G HN 0.703 nan 8.290 nan 0.000 0.534 459 K N 0.354 120.572 120.400 -0.303 0.000 2.319 459 K HA 0.309 4.629 4.320 -0.001 0.000 0.265 459 K C 0.960 177.281 176.600 -0.464 0.000 1.000 459 K CA -0.205 55.809 56.287 -0.455 0.000 0.943 459 K CB 0.640 32.730 32.500 -0.682 0.000 0.950 459 K HN 0.044 nan 8.250 nan 0.000 0.485 460 E N 0.875 120.754 120.200 -0.535 0.000 2.230 460 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 460 E C -0.296 175.972 176.600 -0.553 0.000 0.987 460 E CA 0.964 57.110 56.400 -0.423 0.000 0.841 460 E CB 0.127 29.658 29.700 -0.281 0.000 0.783 460 E HN 0.543 nan 8.360 nan 0.000 0.481 461 Y N -3.355 116.557 120.300 -0.647 0.000 2.662 461 Y HA 0.454 5.003 4.550 -0.003 0.000 0.334 461 Y C -1.495 173.926 175.900 -0.799 0.000 1.185 461 Y CA -1.757 55.846 58.100 -0.829 0.000 1.074 461 Y CB -0.051 37.830 38.460 -0.964 0.000 1.330 461 Y HN -0.296 nan 8.280 nan 0.000 0.458 462 Y N 1.311 121.275 120.300 -0.560 0.000 2.334 462 Y HA 0.569 5.120 4.550 0.002 0.000 0.328 462 Y C 0.070 175.684 175.900 -0.476 0.000 1.130 462 Y CA -0.738 56.977 58.100 -0.642 0.000 1.163 462 Y CB 1.902 39.703 38.460 -1.097 0.000 1.207 462 Y HN 0.746 nan 8.280 nan 0.000 0.471 463 E N 1.649 121.843 120.200 -0.009 0.000 2.248 463 E HA 0.715 5.065 4.350 -0.001 0.000 0.267 463 E C -2.035 174.596 176.600 0.053 0.000 0.877 463 E CA -0.681 55.731 56.400 0.020 0.000 0.759 463 E CB 1.609 31.345 29.700 0.059 0.000 1.182 463 E HN 0.446 nan 8.360 nan 0.000 0.418 464 V N 2.866 122.819 119.914 0.065 0.000 2.577 464 V HA 0.659 4.778 4.120 -0.001 0.000 0.303 464 V C -0.531 175.550 176.094 -0.023 0.000 1.042 464 V CA -0.592 61.733 62.300 0.041 0.000 0.872 464 V CB 1.518 33.386 31.823 0.075 0.000 0.998 464 V HN 0.822 nan 8.190 nan 0.000 0.423 465 A N 3.465 126.268 122.820 -0.027 0.000 2.312 465 A HA 1.017 5.337 4.320 -0.001 0.000 0.326 465 A C 0.356 177.909 177.584 -0.052 0.000 1.172 465 A CA 0.320 52.326 52.037 -0.051 0.000 0.821 465 A CB 1.529 20.514 19.000 -0.025 0.000 1.166 465 A HN 1.304 nan 8.150 nan 0.000 0.493 466 G N 0.542 109.300 108.800 -0.070 0.000 2.664 466 G HA2 0.741 4.701 3.960 -0.001 0.000 0.303 466 G HA3 0.741 4.701 3.960 -0.001 0.000 0.303 466 G C -1.114 173.777 174.900 -0.016 0.000 1.243 466 G CA -0.257 44.810 45.100 -0.054 0.000 0.826 466 G HN 1.391 nan 8.290 nan 0.000 0.498 467 R N -1.590 118.928 120.500 0.029 0.000 2.664 467 R HA 0.612 4.952 4.340 -0.001 0.000 0.260 467 R C -1.751 174.650 176.300 0.168 0.000 1.062 467 R CA -0.918 55.209 56.100 0.044 0.000 0.902 467 R CB 0.985 31.280 30.300 -0.009 0.000 1.258 467 R HN 1.183 nan 8.270 nan 0.000 0.465 468 F N -0.801 119.196 119.950 0.078 0.000 2.629 468 F HA 0.857 5.382 4.527 -0.003 0.000 0.316 468 F C -1.115 174.728 175.800 0.071 0.000 1.081 468 F CA -1.112 56.948 58.000 0.100 0.000 0.954 468 F CB 2.428 41.529 39.000 0.169 0.000 1.337 468 F HN 0.621 nan 8.300 nan 0.000 0.474 469 S N 2.321 118.192 115.700 0.285 0.000 2.575 469 S HA 0.871 5.340 4.470 -0.001 0.000 0.278 469 S C -1.587 173.161 174.600 0.247 0.000 1.139 469 S CA -0.494 57.801 58.200 0.158 0.000 0.954 469 S CB 1.147 64.388 63.200 0.069 0.000 1.054 469 S HN 1.324 nan 8.310 nan 0.000 0.483 470 L N 1.768 123.129 121.223 0.230 0.000 2.671 470 L HA 0.748 5.088 4.340 -0.001 0.000 0.259 470 L C -1.710 175.234 176.870 0.123 0.000 1.021 470 L CA -0.878 54.070 54.840 0.179 0.000 0.871 470 L CB 1.170 43.352 42.059 0.205 0.000 1.472 470 L HN 0.585 nan 8.230 nan 0.000 0.410 471 I N 1.419 122.037 120.570 0.079 0.000 2.355 471 I HA 0.580 4.750 4.170 -0.001 0.000 0.288 471 I C -0.318 175.843 176.117 0.074 0.000 0.999 471 I CA -0.352 60.968 61.300 0.034 0.000 1.163 471 I CB 1.824 39.830 38.000 0.011 0.000 1.316 471 I HN 0.742 nan 8.210 nan 0.000 0.454 472 S N 6.800 122.555 115.700 0.091 0.000 2.454 472 S HA 0.516 4.985 4.470 -0.001 0.000 0.306 472 S C -0.849 173.852 174.600 0.168 0.000 1.100 472 S CA -0.623 57.682 58.200 0.175 0.000 1.087 472 S CB 1.216 64.606 63.200 0.316 0.000 1.019 472 S HN 0.446 nan 8.310 nan 0.000 0.480 473 L N 7.809 129.160 121.223 0.214 0.000 2.261 473 L HA 0.648 4.988 4.340 -0.001 0.000 0.289 473 L C -0.534 176.602 176.870 0.443 0.000 1.059 473 L CA -0.076 54.909 54.840 0.241 0.000 0.816 473 L CB 0.561 42.674 42.059 0.090 0.000 1.191 473 L HN 0.524 nan 8.230 nan 0.000 0.431 474 V N 3.346 123.518 119.914 0.431 0.000 3.074 474 V HA 0.780 4.899 4.120 -0.001 0.000 0.314 474 V C -2.626 173.561 176.094 0.156 0.000 1.117 474 V CA -2.582 59.949 62.300 0.385 0.000 1.014 474 V CB 1.573 33.546 31.823 0.250 0.000 1.057 474 V HN 0.580 nan 8.190 nan 0.000 0.438 475 P HA 0.226 nan 4.420 nan 0.000 0.267 475 P C 0.579 177.710 177.300 -0.282 0.000 1.200 475 P CA 0.402 63.116 63.100 -0.644 0.000 0.772 475 P CB 0.873 32.251 31.700 -0.536 0.000 0.855 476 S N 0.622 116.145 115.700 -0.294 0.000 2.395 476 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 476 S C 0.827 175.362 174.600 -0.108 0.000 1.027 476 S CA 0.887 59.008 58.200 -0.133 0.000 0.965 476 S CB -0.332 62.807 63.200 -0.103 0.000 0.812 476 S HN 0.539 nan 8.310 nan 0.000 0.482 477 N N 0.000 118.613 118.700 -0.145 0.000 1.763 477 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 477 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 477 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 477 N HN 0.000 nan 8.380 nan 0.000 0.667