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 3mpm_1_A DATA FIRST_RESID 238 DATA SEQUENCE WEVPRETLKL VERLGAGQFG EVWMGYYNGH TKVAVKSLKQ GSMSPDAFLA DATA SEQUENCE EANLMKQLQH QRLVRLYAVV TQEPIYIITE YMENGSLVDF LKTPSGIKLT DATA SEQUENCE INKLLDMAAQ IAEGMAFIEE RNYIHRNLRA ANILVSDTLS CKIADFGLAR DATA SEQUENCE LIEDNEYTAR XXXXFPIKWT APEAINYGTF TIKSDVWSFG ILLTEIVTHG DATA SEQUENCE RIPYPGMTNP EVIQNLERGY RMVRPDNCPE ELYQLMRLCW KERPEDRPTF DATA SEQUENCE DYLRSVLEDF F 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 238 W HA 0.000 nan 4.660 nan 0.000 0.303 238 W C 0.000 176.547 176.519 0.046 0.000 1.175 238 W CA 0.000 57.374 57.345 0.049 0.000 1.226 238 W CB 0.000 29.478 29.460 0.029 0.000 1.126 239 E N 2.829 123.177 120.200 0.246 0.000 2.366 239 E HA 0.343 4.692 4.350 -0.002 0.000 0.266 239 E C -0.151 176.528 176.600 0.132 0.000 1.015 239 E CA 0.229 56.724 56.400 0.157 0.000 0.906 239 E CB 0.737 30.504 29.700 0.112 0.000 0.979 239 E HN 0.043 nan 8.360 nan 0.000 0.443 240 V N 2.107 122.097 119.914 0.128 0.000 2.914 240 V HA 0.736 4.855 4.120 -0.002 0.000 0.314 240 V C -2.525 173.628 176.094 0.099 0.000 1.084 240 V CA -2.717 59.664 62.300 0.135 0.000 0.963 240 V CB 1.599 33.552 31.823 0.216 0.000 1.025 240 V HN 0.614 nan 8.190 nan 0.000 0.432 241 P HA 0.288 nan 4.420 nan 0.000 0.268 241 P C 0.526 177.871 177.300 0.074 0.000 1.204 241 P CA -0.077 63.059 63.100 0.060 0.000 0.768 241 P CB 0.552 32.284 31.700 0.054 0.000 0.842 242 R N 2.615 123.135 120.500 0.033 0.000 2.159 242 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 242 R C 1.778 178.130 176.300 0.086 0.000 1.131 242 R CA 1.392 57.518 56.100 0.043 0.000 0.982 242 R CB -0.125 30.146 30.300 -0.047 0.000 0.868 242 R HN 0.560 nan 8.270 nan 0.000 0.453 243 E N -0.235 120.003 120.200 0.064 0.000 2.209 243 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 243 E C 1.311 177.966 176.600 0.090 0.000 0.993 243 E CA 1.640 58.078 56.400 0.063 0.000 0.819 243 E CB 0.057 29.782 29.700 0.041 0.000 0.745 243 E HN 0.486 nan 8.360 nan 0.000 0.477 244 T N -1.660 112.971 114.554 0.128 0.000 3.113 244 T HA 0.031 4.379 4.350 -0.002 0.000 0.263 244 T C 0.742 175.592 174.700 0.250 0.000 1.143 244 T CA 0.169 62.372 62.100 0.173 0.000 1.090 244 T CB -0.055 68.961 68.868 0.247 0.000 0.922 244 T HN -0.049 nan 8.240 nan 0.000 0.521 245 L N 0.783 122.133 121.223 0.212 0.000 2.362 245 L HA 0.573 4.911 4.340 -0.002 0.000 0.275 245 L C -0.387 176.566 176.870 0.139 0.000 0.998 245 L CA -1.012 53.950 54.840 0.204 0.000 0.820 245 L CB 2.392 44.570 42.059 0.198 0.000 1.270 245 L HN -0.033 nan 8.230 nan 0.000 0.415 246 K N 4.316 124.796 120.400 0.134 0.000 2.394 246 K HA 0.526 4.845 4.320 -0.002 0.000 0.260 246 K C -1.176 175.470 176.600 0.077 0.000 0.967 246 K CA -0.554 55.796 56.287 0.104 0.000 0.855 246 K CB 1.086 33.668 32.500 0.136 0.000 1.101 246 K HN 0.543 nan 8.250 nan 0.000 0.433 247 L N 5.348 126.564 121.223 -0.012 0.000 2.319 247 L HA 0.167 4.506 4.340 -0.002 0.000 0.280 247 L C 0.795 177.749 176.870 0.139 0.000 1.099 247 L CA -0.439 54.382 54.840 -0.033 0.000 0.828 247 L CB 1.302 43.107 42.059 -0.422 0.000 1.150 247 L HN 0.602 nan 8.230 nan 0.000 0.442 248 V N 1.999 122.080 119.914 0.278 0.000 2.908 248 V HA 0.113 4.232 4.120 -0.002 0.000 0.240 248 V C 0.458 176.766 176.094 0.358 0.000 1.117 248 V CA 0.549 63.013 62.300 0.274 0.000 1.133 248 V CB 0.515 32.467 31.823 0.216 0.000 0.857 248 V HN 0.841 nan 8.190 nan 0.000 0.478 249 E N 0.333 120.748 120.200 0.359 0.000 2.291 249 E HA 0.350 4.699 4.350 -0.002 0.000 0.276 249 E C -0.639 175.735 176.600 -0.377 0.000 0.896 249 E CA -0.657 55.755 56.400 0.021 0.000 0.774 249 E CB 1.718 31.410 29.700 -0.013 0.000 1.227 249 E HN 0.210 nan 8.360 nan 0.000 0.413 250 R N 4.820 124.660 120.500 -1.101 0.000 2.347 250 R HA 0.216 4.555 4.340 -0.002 0.000 0.304 250 R C 0.489 176.433 176.300 -0.594 0.000 1.072 250 R CA 0.080 55.303 56.100 -1.462 0.000 0.980 250 R CB 0.492 29.795 30.300 -1.662 0.000 0.986 250 R HN 0.663 nan 8.270 nan 0.000 0.448 251 L N 2.907 123.895 121.223 -0.392 0.000 2.354 251 L HA 0.356 4.694 4.340 -0.002 0.000 0.212 251 L C 1.054 177.848 176.870 -0.127 0.000 1.091 251 L CA 0.329 55.071 54.840 -0.164 0.000 0.828 251 L CB 0.440 42.471 42.059 -0.046 0.000 0.973 251 L HN 0.801 nan 8.230 nan 0.000 0.461 252 G N -0.562 108.152 108.800 -0.144 0.000 2.632 252 G HA2 0.670 4.629 3.960 -0.002 0.000 0.292 252 G HA3 0.670 4.629 3.960 -0.002 0.000 0.292 252 G C -2.132 172.750 174.900 -0.030 0.000 1.465 252 G CA 0.069 45.130 45.100 -0.066 0.000 0.824 252 G HN 0.008 nan 8.290 nan 0.000 0.509 253 A N -0.601 122.217 122.820 -0.004 0.000 2.455 253 A HA 1.017 5.336 4.320 -0.002 0.000 0.300 253 A C 0.188 177.776 177.584 0.007 0.000 1.040 253 A CA 0.228 52.286 52.037 0.035 0.000 0.697 253 A CB 1.832 20.848 19.000 0.026 0.000 1.265 253 A HN 2.182 nan 8.150 nan 0.000 0.407 254 G N -0.622 108.169 108.800 -0.016 0.000 2.911 254 G HA2 0.457 4.416 3.960 -0.002 0.000 0.299 254 G HA3 0.457 4.416 3.960 -0.002 0.000 0.299 254 G C -0.158 174.662 174.900 -0.133 0.000 1.283 254 G CA -0.210 44.831 45.100 -0.099 0.000 0.805 254 G HN 0.419 nan 8.290 nan 0.000 0.548 255 Q N -0.703 118.959 119.800 -0.230 0.000 2.170 255 Q HA 0.030 4.369 4.340 -0.002 0.000 0.203 255 Q C 1.541 177.560 176.000 0.031 0.000 0.976 255 Q CA 1.238 56.940 55.803 -0.169 0.000 0.858 255 Q CB -0.112 28.424 28.738 -0.337 0.000 0.907 255 Q HN 0.439 nan 8.270 nan 0.000 0.433 256 F N -1.199 118.540 119.950 -0.351 0.000 2.682 256 F HA 0.451 4.977 4.527 -0.002 0.000 0.308 256 F C 1.228 176.877 175.800 -0.252 0.000 1.093 256 F CA 0.246 58.039 58.000 -0.344 0.000 1.244 256 F CB 0.641 39.362 39.000 -0.465 0.000 1.052 256 F HN 0.030 nan 8.300 nan 0.000 0.573 257 G N -0.038 108.747 108.800 -0.025 0.000 2.356 257 G HA2 0.206 4.165 3.960 -0.002 0.000 0.266 257 G HA3 0.206 4.165 3.960 -0.002 0.000 0.266 257 G C -1.338 173.744 174.900 0.304 0.000 1.312 257 G CA -0.896 44.329 45.100 0.208 0.000 0.922 257 G HN -0.007 nan 8.290 nan 0.000 0.480 258 E N -1.612 118.850 120.200 0.437 0.000 2.416 258 E HA 0.642 4.991 4.350 -0.002 0.000 0.273 258 E C -1.391 175.435 176.600 0.376 0.000 0.935 258 E CA -0.949 55.674 56.400 0.371 0.000 0.784 258 E CB 3.116 33.069 29.700 0.420 0.000 1.301 258 E HN 0.377 nan 8.360 nan 0.000 0.454 259 V N 1.397 121.450 119.914 0.232 0.000 2.487 259 V HA 0.395 4.514 4.120 -0.002 0.000 0.298 259 V C -1.370 174.781 176.094 0.095 0.000 1.028 259 V CA -0.743 61.660 62.300 0.171 0.000 0.860 259 V CB 0.934 32.802 31.823 0.075 0.000 0.991 259 V HN 0.580 nan 8.190 nan 0.000 0.427 260 W N 4.052 125.326 121.300 -0.042 0.000 2.689 260 W HA 0.667 5.326 4.660 -0.002 0.000 0.340 260 W C 0.068 176.552 176.519 -0.057 0.000 1.060 260 W CA -0.821 56.492 57.345 -0.053 0.000 1.218 260 W CB 1.700 31.101 29.460 -0.099 0.000 1.410 260 W HN 0.306 nan 8.180 nan 0.000 0.528 261 M N 2.868 122.547 119.600 0.131 0.000 2.216 261 M HA 0.625 5.104 4.480 -0.002 0.000 0.356 261 M C -0.080 176.182 176.300 -0.064 0.000 1.205 261 M CA 0.517 55.794 55.300 -0.038 0.000 1.122 261 M CB 0.346 32.827 32.600 -0.199 0.000 1.571 261 M HN 0.670 nan 8.290 nan 0.000 0.464 262 G N 3.614 112.270 108.800 -0.240 0.000 2.682 262 G HA2 0.615 4.574 3.960 -0.002 0.000 0.303 262 G HA3 0.615 4.574 3.960 -0.002 0.000 0.303 262 G C -2.396 172.192 174.900 -0.519 0.000 1.341 262 G CA -0.436 44.532 45.100 -0.220 0.000 0.784 262 G HN 0.611 nan 8.290 nan 0.000 0.497 263 Y N -0.746 119.568 120.300 0.023 0.000 2.425 263 Y HA 0.575 5.123 4.550 -0.002 0.000 0.344 263 Y C -1.122 174.836 175.900 0.096 0.000 0.969 263 Y CA -0.744 57.371 58.100 0.024 0.000 1.052 263 Y CB 2.485 40.946 38.460 0.001 0.000 1.215 263 Y HN 0.575 nan 8.280 nan 0.000 0.451 264 Y N 3.330 123.651 120.300 0.034 0.000 2.328 264 Y HA 0.334 4.882 4.550 -0.002 0.000 0.337 264 Y C 0.117 176.005 175.900 -0.020 0.000 0.966 264 Y CA -1.854 56.234 58.100 -0.020 0.000 1.136 264 Y CB 0.750 39.147 38.460 -0.105 0.000 1.170 264 Y HN 0.854 nan 8.280 nan 0.000 0.470 265 N N 3.910 122.500 118.700 -0.183 0.000 2.725 265 N HA -0.249 4.490 4.740 -0.002 0.000 0.249 265 N C 0.960 176.491 175.510 0.037 0.000 1.103 265 N CA 0.909 53.858 53.050 -0.169 0.000 0.707 265 N CB -1.064 37.212 38.487 -0.352 0.000 1.043 265 N HN 1.252 nan 8.380 nan 0.000 0.553 266 G N -0.087 108.754 108.800 0.067 0.000 2.396 266 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.242 266 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.242 266 G C 0.577 175.526 174.900 0.081 0.000 1.069 266 G CA 1.098 46.237 45.100 0.065 0.000 0.633 266 G HN 0.803 nan 8.290 nan 0.000 0.517 267 H N -0.406 118.656 119.070 -0.013 0.000 2.927 267 H HA 0.281 4.835 4.556 -0.002 0.000 0.255 267 H C 0.409 175.804 175.328 0.112 0.000 0.974 267 H CA 1.065 57.116 56.048 0.004 0.000 1.199 267 H CB -0.091 29.648 29.762 -0.038 0.000 1.447 267 H HN 0.256 nan 8.280 nan 0.000 0.467 268 T N 2.917 117.169 114.554 -0.502 0.000 2.727 268 T HA 0.165 4.514 4.350 -0.002 0.000 0.298 268 T C 0.050 174.727 174.700 -0.037 0.000 0.942 268 T CA -0.461 61.416 62.100 -0.371 0.000 0.997 268 T CB 1.736 70.274 68.868 -0.549 0.000 0.917 268 T HN 0.222 nan 8.240 nan 0.000 0.487 269 K N 3.661 124.061 120.400 -0.001 0.000 2.379 269 K HA 0.358 4.677 4.320 -0.002 0.000 0.284 269 K C -0.068 176.508 176.600 -0.040 0.000 1.044 269 K CA -0.376 55.790 56.287 -0.201 0.000 0.974 269 K CB 0.168 32.548 32.500 -0.199 0.000 0.962 269 K HN 0.513 nan 8.250 nan 0.000 0.474 270 V N 0.237 120.089 119.914 -0.104 0.000 3.102 270 V HA 0.882 5.000 4.120 -0.002 0.000 0.312 270 V C -0.930 175.216 176.094 0.087 0.000 1.135 270 V CA -1.137 61.227 62.300 0.108 0.000 1.022 270 V CB 1.681 33.572 31.823 0.114 0.000 1.056 270 V HN 0.779 nan 8.190 nan 0.000 0.436 271 A N 1.531 124.442 122.820 0.152 0.000 2.337 271 A HA 0.902 5.221 4.320 -0.002 0.000 0.329 271 A C -0.756 176.843 177.584 0.025 0.000 1.146 271 A CA -0.717 51.390 52.037 0.116 0.000 0.800 271 A CB 1.689 20.765 19.000 0.126 0.000 1.220 271 A HN 1.467 nan 8.150 nan 0.000 0.472 272 V N 2.600 122.517 119.914 0.006 0.000 2.443 272 V HA 0.359 4.478 4.120 -0.002 0.000 0.293 272 V C -0.021 176.054 176.094 -0.032 0.000 1.021 272 V CA -0.677 61.570 62.300 -0.088 0.000 0.848 272 V CB 1.505 33.153 31.823 -0.293 0.000 0.998 272 V HN 0.923 nan 8.190 nan 0.000 0.424 273 K N 3.448 123.841 120.400 -0.011 0.000 2.227 273 K HA 0.594 4.912 4.320 -0.002 0.000 0.280 273 K C 0.037 176.794 176.600 0.262 0.000 1.041 273 K CA -0.145 56.183 56.287 0.067 0.000 0.905 273 K CB 1.104 33.549 32.500 -0.092 0.000 1.068 273 K HN 0.834 nan 8.250 nan 0.000 0.470 274 S N 4.381 120.241 115.700 0.266 0.000 2.482 274 S HA 0.366 4.835 4.470 -0.002 0.000 0.303 274 S C -0.744 173.915 174.600 0.099 0.000 1.091 274 S CA -1.096 57.260 58.200 0.259 0.000 1.057 274 S CB 1.283 64.624 63.200 0.234 0.000 1.031 274 S HN 0.543 nan 8.310 nan 0.000 0.485 275 L N 2.812 123.827 121.223 -0.346 0.000 2.331 275 L HA 0.454 4.792 4.340 -0.002 0.000 0.278 275 L C 0.297 177.058 176.870 -0.182 0.000 1.106 275 L CA -0.029 54.491 54.840 -0.533 0.000 0.824 275 L CB 0.663 42.021 42.059 -1.168 0.000 1.142 275 L HN 0.890 nan 8.230 nan 0.000 0.443 276 K N 4.980 125.337 120.400 -0.071 0.000 2.349 276 K HA 0.097 4.416 4.320 -0.002 0.000 0.288 276 K C -0.140 176.406 176.600 -0.089 0.000 1.058 276 K CA -0.275 55.992 56.287 -0.034 0.000 0.953 276 K CB 0.423 32.937 32.500 0.024 0.000 0.997 276 K HN 0.772 nan 8.250 nan 0.000 0.477 277 Q N 2.698 122.451 119.800 -0.078 0.000 2.283 277 Q HA -0.033 4.306 4.340 -0.002 0.000 0.301 277 Q C 0.708 176.664 176.000 -0.073 0.000 1.063 277 Q CA 1.677 57.430 55.803 -0.084 0.000 0.952 277 Q CB 0.265 28.967 28.738 -0.060 0.000 1.166 277 Q HN 0.994 nan 8.270 nan 0.000 0.381 278 G N 2.081 110.828 108.800 -0.089 0.000 2.234 278 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.235 278 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.235 278 G C 0.974 175.805 174.900 -0.115 0.000 0.997 278 G CA 0.388 45.441 45.100 -0.078 0.000 0.623 278 G HN 0.624 nan 8.290 nan 0.000 0.514 279 S N 0.158 115.755 115.700 -0.172 0.000 2.368 279 S HA 0.236 4.705 4.470 -0.002 0.000 0.225 279 S C 1.116 175.444 174.600 -0.453 0.000 1.030 279 S CA 1.885 59.884 58.200 -0.336 0.000 0.999 279 S CB -0.249 62.681 63.200 -0.450 0.000 0.844 279 S HN 1.245 nan 8.310 nan 0.000 0.459 280 M N -1.049 118.359 119.600 -0.320 0.000 2.880 280 M HA 0.478 4.956 4.480 -0.002 0.000 0.269 280 M C -0.842 175.390 176.300 -0.113 0.000 1.248 280 M CA -1.015 54.158 55.300 -0.212 0.000 0.821 280 M CB 1.606 34.070 32.600 -0.226 0.000 1.650 280 M HN -0.003 nan 8.290 nan 0.000 0.479 281 S N -0.382 115.283 115.700 -0.057 0.000 2.584 281 S HA 0.380 4.849 4.470 -0.002 0.000 0.270 281 S C -2.216 172.392 174.600 0.013 0.000 1.346 281 S CA -0.666 57.517 58.200 -0.027 0.000 1.018 281 S CB 0.289 63.481 63.200 -0.013 0.000 0.899 281 S HN 0.637 nan 8.310 nan 0.000 0.542 282 P HA -0.120 nan 4.420 nan 0.000 0.216 282 P C 0.732 178.098 177.300 0.109 0.000 1.153 282 P CA 1.384 64.526 63.100 0.070 0.000 0.858 282 P CB -0.083 31.636 31.700 0.033 0.000 0.789 283 D N -0.910 119.522 120.400 0.053 0.000 2.149 283 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 283 D C 2.003 178.321 176.300 0.030 0.000 0.990 283 D CA 1.630 55.651 54.000 0.034 0.000 0.839 283 D CB -0.843 39.965 40.800 0.014 0.000 0.948 283 D HN 0.083 nan 8.370 nan 0.000 0.460 284 A N -0.012 122.833 122.820 0.041 0.000 1.898 284 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 284 A C 2.081 179.702 177.584 0.062 0.000 1.181 284 A CA 0.876 52.933 52.037 0.032 0.000 0.620 284 A CB -0.878 18.133 19.000 0.018 0.000 0.819 284 A HN 0.260 nan 8.150 nan 0.000 0.442 285 F N 0.463 120.386 119.950 -0.046 0.000 2.113 285 F HA -0.049 4.477 4.527 -0.002 0.000 0.297 285 F C 1.740 177.506 175.800 -0.057 0.000 1.103 285 F CA 1.552 59.533 58.000 -0.031 0.000 1.248 285 F CB -0.254 38.739 39.000 -0.011 0.000 0.999 285 F HN 0.107 nan 8.300 nan 0.000 0.475 286 L N -0.096 121.101 121.223 -0.044 0.000 2.465 286 L HA -0.053 4.286 4.340 -0.002 0.000 0.224 286 L C 2.571 179.318 176.870 -0.206 0.000 1.145 286 L CA 0.610 55.352 54.840 -0.163 0.000 0.834 286 L CB -0.916 41.132 42.059 -0.018 0.000 0.944 286 L HN 0.258 nan 8.230 nan 0.000 0.451 287 A N 0.023 122.745 122.820 -0.164 0.000 1.933 287 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 287 A C 2.295 179.736 177.584 -0.238 0.000 1.175 287 A CA 1.801 53.745 52.037 -0.155 0.000 0.628 287 A CB -0.402 18.537 19.000 -0.102 0.000 0.814 287 A HN 0.488 nan 8.150 nan 0.000 0.444 288 E N -0.023 119.984 120.200 -0.322 0.000 2.085 288 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 288 E C 2.142 178.470 176.600 -0.454 0.000 0.994 288 E CA 1.190 57.337 56.400 -0.422 0.000 0.801 288 E CB -0.256 29.157 29.700 -0.479 0.000 0.743 288 E HN 0.552 nan 8.360 nan 0.000 0.453 289 A N 1.249 123.812 122.820 -0.430 0.000 1.902 289 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 289 A C 1.916 179.257 177.584 -0.406 0.000 1.181 289 A CA 1.589 53.374 52.037 -0.421 0.000 0.623 289 A CB -0.625 18.151 19.000 -0.374 0.000 0.818 289 A HN 0.271 nan 8.150 nan 0.000 0.443 290 N N 0.193 118.707 118.700 -0.310 0.000 2.149 290 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 290 N C 1.556 176.949 175.510 -0.194 0.000 1.019 290 N CA 1.406 54.315 53.050 -0.235 0.000 0.857 290 N CB -0.553 37.850 38.487 -0.140 0.000 0.997 290 N HN 0.506 nan 8.380 nan 0.000 0.426 291 L N 0.191 121.286 121.223 -0.212 0.000 2.093 291 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 291 L C 2.276 179.076 176.870 -0.117 0.000 1.085 291 L CA 0.896 55.637 54.840 -0.164 0.000 0.755 291 L CB -0.253 41.650 42.059 -0.261 0.000 0.904 291 L HN 0.155 nan 8.230 nan 0.000 0.435 292 M N -0.861 118.582 119.600 -0.261 0.000 2.229 292 M HA -0.183 4.296 4.480 -0.002 0.000 0.264 292 M C 2.170 178.377 176.300 -0.155 0.000 1.063 292 M CA 1.532 56.757 55.300 -0.126 0.000 1.114 292 M CB -0.229 32.212 32.600 -0.265 0.000 1.387 292 M HN 0.121 nan 8.290 nan 0.000 0.420 293 K N 0.246 120.464 120.400 -0.303 0.000 2.057 293 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 293 K C 1.960 178.550 176.600 -0.015 0.000 1.049 293 K CA 1.421 57.561 56.287 -0.245 0.000 0.931 293 K CB -0.207 32.096 32.500 -0.329 0.000 0.714 293 K HN 0.456 nan 8.250 nan 0.000 0.440 294 Q N 0.040 119.827 119.800 -0.021 0.000 2.172 294 Q HA 0.038 4.377 4.340 -0.002 0.000 0.200 294 Q C 0.181 176.181 176.000 -0.000 0.000 0.964 294 Q CA 0.654 56.468 55.803 0.019 0.000 0.855 294 Q CB 0.269 29.025 28.738 0.029 0.000 0.918 294 Q HN 0.205 nan 8.270 nan 0.000 0.444 295 L N 1.469 122.692 121.223 0.001 0.000 2.345 295 L HA 0.365 4.703 4.340 -0.002 0.000 0.274 295 L C -0.988 175.946 176.870 0.107 0.000 0.999 295 L CA -0.339 54.522 54.840 0.034 0.000 0.849 295 L CB 1.628 43.563 42.059 -0.207 0.000 1.220 295 L HN 0.018 nan 8.230 nan 0.000 0.422 296 Q N 3.352 123.233 119.800 0.135 0.000 2.333 296 Q HA 0.566 4.905 4.340 -0.002 0.000 0.267 296 Q C -1.178 174.741 176.000 -0.135 0.000 1.012 296 Q CA -0.660 55.157 55.803 0.024 0.000 0.824 296 Q CB 2.765 31.533 28.738 0.050 0.000 1.290 296 Q HN 0.441 nan 8.270 nan 0.000 0.449 297 H N 0.975 119.850 119.070 -0.325 0.000 3.094 297 H HA -0.018 4.536 4.556 -0.002 0.000 0.335 297 H C -0.141 175.009 175.328 -0.297 0.000 1.254 297 H CA -0.090 55.656 56.048 -0.502 0.000 1.240 297 H CB 1.531 30.754 29.762 -0.898 0.000 1.936 297 H HN 0.845 nan 8.280 nan 0.000 0.536 298 Q N 1.756 121.245 119.800 -0.519 0.000 2.234 298 Q HA -0.080 4.258 4.340 -0.002 0.000 0.206 298 Q C 0.557 176.513 176.000 -0.072 0.000 0.980 298 Q CA 1.161 56.810 55.803 -0.257 0.000 0.869 298 Q CB 0.207 28.768 28.738 -0.295 0.000 0.912 298 Q HN 0.258 nan 8.270 nan 0.000 0.436 299 R N -0.077 120.492 120.500 0.115 0.000 2.334 299 R HA 0.303 4.642 4.340 -0.002 0.000 0.216 299 R C -0.494 175.800 176.300 -0.010 0.000 0.905 299 R CA -0.019 56.121 56.100 0.066 0.000 1.064 299 R CB 0.124 30.472 30.300 0.081 0.000 1.046 299 R HN 0.196 nan 8.270 nan 0.000 0.508 300 L N 0.115 121.317 121.223 -0.034 0.000 2.334 300 L HA 0.325 4.664 4.340 -0.002 0.000 0.276 300 L C 0.016 176.892 176.870 0.010 0.000 1.014 300 L CA -0.888 53.910 54.840 -0.069 0.000 0.815 300 L CB 1.868 43.783 42.059 -0.241 0.000 1.268 300 L HN -0.278 nan 8.230 nan 0.000 0.428 301 V N 3.507 123.477 119.914 0.092 0.000 2.557 301 V HA 0.054 4.173 4.120 -0.002 0.000 0.301 301 V C 0.750 176.827 176.094 -0.028 0.000 1.026 301 V CA -0.059 62.249 62.300 0.013 0.000 1.137 301 V CB 0.184 32.003 31.823 -0.007 0.000 0.917 301 V HN 0.631 nan 8.190 nan 0.000 0.484 302 R N 4.153 124.576 120.500 -0.129 0.000 2.265 302 R HA 0.393 4.732 4.340 -0.002 0.000 0.314 302 R C -0.628 175.484 176.300 -0.313 0.000 1.053 302 R CA -0.837 55.149 56.100 -0.189 0.000 0.931 302 R CB 0.919 31.082 30.300 -0.228 0.000 1.024 302 R HN 0.615 nan 8.270 nan 0.000 0.457 303 L N 5.043 126.122 121.223 -0.241 0.000 2.331 303 L HA 0.132 4.470 4.340 -0.002 0.000 0.278 303 L C -0.403 176.434 176.870 -0.055 0.000 1.106 303 L CA 0.313 55.000 54.840 -0.255 0.000 0.824 303 L CB 0.741 42.551 42.059 -0.414 0.000 1.142 303 L HN 0.672 nan 8.230 nan 0.000 0.443 304 Y N 4.211 124.571 120.300 0.100 0.000 2.441 304 Y HA 0.633 5.182 4.550 -0.002 0.000 0.288 304 Y C 0.987 177.052 175.900 0.274 0.000 1.118 304 Y CA 0.226 58.442 58.100 0.192 0.000 1.215 304 Y CB -0.060 38.392 38.460 -0.013 0.000 1.118 304 Y HN 0.720 nan 8.280 nan 0.000 0.547 305 A N -0.750 122.236 122.820 0.275 0.000 2.522 305 A HA 0.617 4.936 4.320 -0.002 0.000 0.291 305 A C -1.707 175.940 177.584 0.106 0.000 1.039 305 A CA -0.220 51.956 52.037 0.231 0.000 0.643 305 A CB 0.347 19.327 19.000 -0.034 0.000 1.310 305 A HN 0.198 nan 8.150 nan 0.000 0.436 306 V N -1.925 118.071 119.914 0.136 0.000 2.962 306 V HA 0.934 5.053 4.120 -0.002 0.000 0.313 306 V C -0.877 175.287 176.094 0.116 0.000 1.099 306 V CA -0.855 61.507 62.300 0.103 0.000 0.971 306 V CB 1.576 33.438 31.823 0.065 0.000 1.028 306 V HN 1.184 nan 8.190 nan 0.000 0.430 307 V N 2.777 122.762 119.914 0.118 0.000 2.444 307 V HA 0.514 4.632 4.120 -0.002 0.000 0.294 307 V C 0.980 177.075 176.094 0.001 0.000 1.022 307 V CA 0.458 62.775 62.300 0.028 0.000 0.850 307 V CB 1.647 33.418 31.823 -0.087 0.000 0.992 307 V HN 1.157 nan 8.190 nan 0.000 0.426 308 T N -0.016 114.537 114.554 -0.002 0.000 3.134 308 T HA 0.351 4.700 4.350 -0.002 0.000 0.260 308 T C 0.434 175.116 174.700 -0.030 0.000 1.027 308 T CA 0.518 62.623 62.100 0.008 0.000 0.913 308 T CB 0.207 69.095 68.868 0.033 0.000 1.046 308 T HN 0.848 nan 8.240 nan 0.000 0.553 309 Q N 0.954 120.709 119.800 -0.075 0.000 2.235 309 Q HA 0.643 4.982 4.340 -0.002 0.000 0.256 309 Q C -0.225 175.690 176.000 -0.141 0.000 0.951 309 Q CA -0.968 54.780 55.803 -0.091 0.000 0.890 309 Q CB 0.679 29.364 28.738 -0.088 0.000 1.279 309 Q HN 0.588 nan 8.270 nan 0.000 0.444 310 E N 3.046 123.177 120.200 -0.115 0.000 2.480 310 E HA 0.170 4.519 4.350 -0.002 0.000 0.258 310 E C -1.899 174.604 176.600 -0.162 0.000 0.984 310 E CA -0.882 55.443 56.400 -0.126 0.000 0.930 310 E CB 0.602 30.250 29.700 -0.086 0.000 0.936 310 E HN 0.548 nan 8.360 nan 0.000 0.466 311 P HA 0.141 nan 4.420 nan 0.000 0.281 311 P C -0.406 176.744 177.300 -0.251 0.000 1.252 311 P CA -0.352 62.648 63.100 -0.167 0.000 0.778 311 P CB 0.491 32.160 31.700 -0.052 0.000 0.895 312 I N 3.622 124.101 120.570 -0.152 0.000 2.683 312 I HA 0.007 4.176 4.170 -0.002 0.000 0.286 312 I C 0.318 176.565 176.117 0.216 0.000 1.175 312 I CA 0.323 61.596 61.300 -0.044 0.000 1.429 312 I CB -0.980 37.011 38.000 -0.015 0.000 1.371 312 I HN 0.309 nan 8.210 nan 0.000 0.569 313 Y N 5.881 126.261 120.300 0.134 0.000 2.429 313 Y HA 0.554 5.103 4.550 -0.002 0.000 0.342 313 Y C 0.348 176.351 175.900 0.172 0.000 1.004 313 Y CA -1.638 56.557 58.100 0.159 0.000 1.075 313 Y CB 1.700 40.191 38.460 0.051 0.000 1.214 313 Y HN 0.331 nan 8.280 nan 0.000 0.455 314 I N 4.978 125.712 120.570 0.274 0.000 2.389 314 I HA 0.369 4.537 4.170 -0.002 0.000 0.288 314 I C -0.944 175.160 176.117 -0.021 0.000 0.999 314 I CA -0.689 60.621 61.300 0.017 0.000 1.129 314 I CB 1.367 39.236 38.000 -0.219 0.000 1.288 314 I HN 0.329 nan 8.210 nan 0.000 0.444 315 I N 5.927 126.477 120.570 -0.033 0.000 2.339 315 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 315 I C 0.466 176.565 176.117 -0.030 0.000 0.994 315 I CA -0.006 61.271 61.300 -0.038 0.000 1.191 315 I CB 1.791 39.736 38.000 -0.091 0.000 1.343 315 I HN 0.590 nan 8.210 nan 0.000 0.458 316 T N 1.186 115.723 114.554 -0.027 0.000 2.888 316 T HA 0.564 4.913 4.350 -0.002 0.000 0.288 316 T C -0.401 174.263 174.700 -0.060 0.000 1.063 316 T CA -1.074 60.939 62.100 -0.145 0.000 1.010 316 T CB 1.322 70.088 68.868 -0.171 0.000 1.214 316 T HN 0.621 nan 8.240 nan 0.000 0.533 317 E N 0.517 120.530 120.200 -0.311 0.000 2.442 317 E HA 0.073 4.422 4.350 -0.002 0.000 0.262 317 E C -1.103 175.547 176.600 0.083 0.000 1.004 317 E CA -0.704 55.689 56.400 -0.013 0.000 0.928 317 E CB 0.173 29.795 29.700 -0.130 0.000 0.937 317 E HN 0.647 nan 8.360 nan 0.000 0.446 318 Y N 3.749 124.077 120.300 0.047 0.000 2.316 318 Y HA 0.219 4.768 4.550 -0.002 0.000 0.331 318 Y C -0.589 175.297 175.900 -0.023 0.000 1.083 318 Y CA -0.932 57.163 58.100 -0.008 0.000 1.206 318 Y CB 0.936 39.380 38.460 -0.026 0.000 1.195 318 Y HN 0.455 nan 8.280 nan 0.000 0.497 319 M N 5.839 125.012 119.600 -0.711 0.000 2.044 319 M HA 0.149 4.628 4.480 -0.002 0.000 0.333 319 M C 0.817 176.642 176.300 -0.792 0.000 1.004 319 M CA -0.546 54.415 55.300 -0.564 0.000 0.954 319 M CB 1.134 33.534 32.600 -0.334 0.000 1.468 319 M HN 0.841 nan 8.290 nan 0.000 0.414 320 E N 3.369 123.242 120.200 -0.545 0.000 2.130 320 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 320 E C 0.607 177.060 176.600 -0.245 0.000 0.998 320 E CA 2.015 58.228 56.400 -0.311 0.000 0.806 320 E CB 0.097 29.770 29.700 -0.045 0.000 0.738 320 E HN 0.745 nan 8.360 nan 0.000 0.459 321 N N -0.334 118.179 118.700 -0.312 0.000 2.268 321 N HA 0.239 4.977 4.740 -0.002 0.000 0.204 321 N C 0.440 175.829 175.510 -0.202 0.000 1.124 321 N CA 0.090 52.951 53.050 -0.316 0.000 0.838 321 N CB 0.781 38.800 38.487 -0.781 0.000 0.994 321 N HN 0.314 nan 8.380 nan 0.000 0.489 322 G N 0.822 109.494 108.800 -0.213 0.000 2.566 322 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.280 322 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.280 322 G C -0.082 174.767 174.900 -0.084 0.000 1.225 322 G CA -0.099 44.921 45.100 -0.133 0.000 0.966 322 G HN 0.300 nan 8.290 nan 0.000 0.560 323 S N -0.402 115.285 115.700 -0.021 0.000 2.528 323 S HA 0.353 4.822 4.470 -0.002 0.000 0.277 323 S C 1.597 176.236 174.600 0.066 0.000 1.297 323 S CA 0.410 58.613 58.200 0.005 0.000 1.052 323 S CB 1.044 64.249 63.200 0.007 0.000 0.917 323 S HN 1.601 nan 8.310 nan 0.000 0.492 324 L N 7.040 128.303 121.223 0.066 0.000 2.043 324 L HA -0.053 4.286 4.340 -0.002 0.000 0.212 324 L C 2.355 179.308 176.870 0.138 0.000 1.075 324 L CA 1.985 56.907 54.840 0.135 0.000 0.752 324 L CB -0.852 41.263 42.059 0.093 0.000 0.891 324 L HN 0.651 nan 8.230 nan 0.000 0.432 325 V N -0.251 119.714 119.914 0.085 0.000 2.469 325 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 325 V C 2.029 178.171 176.094 0.080 0.000 1.064 325 V CA 2.408 64.755 62.300 0.079 0.000 1.066 325 V CB -0.513 31.348 31.823 0.063 0.000 0.667 325 V HN 0.603 nan 8.190 nan 0.000 0.461 326 D N -1.164 119.289 120.400 0.089 0.000 2.216 326 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 326 D C 1.824 178.194 176.300 0.117 0.000 0.960 326 D CA 0.981 55.032 54.000 0.085 0.000 0.861 326 D CB -0.208 40.637 40.800 0.075 0.000 0.985 326 D HN 0.527 nan 8.370 nan 0.000 0.493 327 F N 2.059 122.015 119.950 0.011 0.000 2.171 327 F HA -0.088 4.437 4.527 -0.002 0.000 0.300 327 F C 2.023 177.845 175.800 0.036 0.000 1.090 327 F CA 0.949 58.958 58.000 0.014 0.000 1.293 327 F CB -0.430 38.572 39.000 0.003 0.000 1.013 327 F HN -0.157 nan 8.300 nan 0.000 0.486 328 L N 0.061 121.217 121.223 -0.112 0.000 2.191 328 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 328 L C 2.110 178.913 176.870 -0.112 0.000 1.103 328 L CA 1.410 56.157 54.840 -0.156 0.000 0.769 328 L CB -0.575 41.480 42.059 -0.005 0.000 0.908 328 L HN 0.103 nan 8.230 nan 0.000 0.438 329 K N -0.681 119.673 120.400 -0.076 0.000 2.400 329 K HA 0.017 4.336 4.320 -0.002 0.000 0.194 329 K C 0.986 177.532 176.600 -0.090 0.000 1.033 329 K CA 0.347 56.602 56.287 -0.053 0.000 1.021 329 K CB -0.036 32.459 32.500 -0.008 0.000 0.808 329 K HN 0.389 nan 8.250 nan 0.000 0.505 330 T N -0.988 113.479 114.554 -0.144 0.000 2.766 330 T HA 0.094 4.443 4.350 -0.002 0.000 0.295 330 T C -1.958 172.655 174.700 -0.144 0.000 1.024 330 T CA -1.605 60.425 62.100 -0.115 0.000 1.018 330 T CB 0.933 69.757 68.868 -0.073 0.000 1.002 330 T HN -0.253 nan 8.240 nan 0.000 0.532 331 P HA -0.129 nan 4.420 nan 0.000 0.215 331 P C 1.942 179.180 177.300 -0.104 0.000 1.163 331 P CA 1.377 64.428 63.100 -0.082 0.000 0.894 331 P CB -0.223 31.454 31.700 -0.037 0.000 0.791 332 S N -0.738 114.913 115.700 -0.081 0.000 2.359 332 S HA -0.146 4.322 4.470 -0.002 0.000 0.224 332 S C 2.192 176.651 174.600 -0.234 0.000 1.035 332 S CA 1.713 59.875 58.200 -0.064 0.000 1.018 332 S CB -1.542 61.724 63.200 0.109 0.000 0.876 332 S HN 0.316 nan 8.310 nan 0.000 0.448 333 G N 1.395 109.856 108.800 -0.565 0.000 2.421 333 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.216 333 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.216 333 G C 1.339 176.109 174.900 -0.218 0.000 1.171 333 G CA 0.656 45.331 45.100 -0.708 0.000 0.775 333 G HN 0.488 nan 8.290 nan 0.000 0.543 334 I N 0.311 120.736 120.570 -0.242 0.000 2.423 334 I HA -0.153 4.016 4.170 -0.002 0.000 0.254 334 I C 2.427 178.317 176.117 -0.379 0.000 1.151 334 I CA 1.187 62.257 61.300 -0.383 0.000 1.421 334 I CB 0.040 37.865 38.000 -0.290 0.000 1.079 334 I HN 0.133 nan 8.210 nan 0.000 0.431 335 K N 0.278 120.573 120.400 -0.174 0.000 2.404 335 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 335 K C 0.332 176.927 176.600 -0.009 0.000 1.023 335 K CA -0.044 56.186 56.287 -0.095 0.000 1.094 335 K CB 0.172 32.634 32.500 -0.064 0.000 0.841 335 K HN 0.226 nan 8.250 nan 0.000 0.523 336 L N 2.781 124.034 121.223 0.051 0.000 2.525 336 L HA -0.031 4.307 4.340 -0.002 0.000 0.278 336 L C 1.048 177.990 176.870 0.121 0.000 1.218 336 L CA -0.051 54.849 54.840 0.100 0.000 0.878 336 L CB -0.037 42.090 42.059 0.115 0.000 1.127 336 L HN 0.229 nan 8.230 nan 0.000 0.492 337 T N -0.329 114.259 114.554 0.057 0.000 2.813 337 T HA 0.092 4.441 4.350 -0.002 0.000 0.297 337 T C 1.090 175.802 174.700 0.021 0.000 1.036 337 T CA -0.665 61.449 62.100 0.024 0.000 1.044 337 T CB 1.134 69.986 68.868 -0.026 0.000 0.993 337 T HN 0.472 nan 8.240 nan 0.000 0.535 338 I N 1.834 122.404 120.570 0.001 0.000 2.286 338 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 338 I C 1.866 178.026 176.117 0.073 0.000 1.115 338 I CA 1.463 62.783 61.300 0.033 0.000 1.392 338 I CB -0.956 37.096 38.000 0.087 0.000 1.065 338 I HN 0.743 nan 8.210 nan 0.000 0.418 339 N N 0.591 119.251 118.700 -0.068 0.000 2.069 339 N HA -0.257 4.482 4.740 -0.002 0.000 0.191 339 N C 1.881 177.443 175.510 0.086 0.000 1.031 339 N CA 1.775 54.817 53.050 -0.014 0.000 0.852 339 N CB -0.370 38.020 38.487 -0.162 0.000 1.018 339 N HN 0.362 nan 8.380 nan 0.000 0.423 340 K N 0.548 120.974 120.400 0.044 0.000 2.062 340 K HA 0.064 4.382 4.320 -0.002 0.000 0.205 340 K C 1.771 178.406 176.600 0.059 0.000 1.051 340 K CA 0.602 56.924 56.287 0.058 0.000 0.941 340 K CB -0.047 32.488 32.500 0.059 0.000 0.719 340 K HN 0.096 nan 8.250 nan 0.000 0.440 341 L N 0.609 121.854 121.223 0.037 0.000 2.079 341 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 341 L C 2.146 179.011 176.870 -0.007 0.000 1.081 341 L CA 0.754 55.592 54.840 -0.003 0.000 0.752 341 L CB -0.365 41.650 42.059 -0.073 0.000 0.896 341 L HN 0.165 nan 8.230 nan 0.000 0.433 342 L N -0.286 120.945 121.223 0.013 0.000 2.156 342 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 342 L C 2.104 178.994 176.870 0.034 0.000 1.095 342 L CA 1.605 56.431 54.840 -0.023 0.000 0.770 342 L CB -0.647 41.380 42.059 -0.052 0.000 0.914 342 L HN 0.239 nan 8.230 nan 0.000 0.439 343 D N -0.878 119.567 120.400 0.076 0.000 2.144 343 D HA -0.234 4.405 4.640 -0.002 0.000 0.199 343 D C 2.224 178.560 176.300 0.060 0.000 0.984 343 D CA 1.443 55.487 54.000 0.073 0.000 0.834 343 D CB 0.084 40.929 40.800 0.075 0.000 0.955 343 D HN 0.241 nan 8.370 nan 0.000 0.465 344 M N -0.060 119.573 119.600 0.055 0.000 2.132 344 M HA -0.034 4.444 4.480 -0.002 0.000 0.263 344 M C 2.397 178.741 176.300 0.074 0.000 1.065 344 M CA 1.373 56.708 55.300 0.058 0.000 1.122 344 M CB -0.221 32.416 32.600 0.061 0.000 1.365 344 M HN 0.108 nan 8.290 nan 0.000 0.411 345 A N 0.633 123.492 122.820 0.065 0.000 1.908 345 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 345 A C 2.381 180.097 177.584 0.220 0.000 1.181 345 A CA 2.096 54.211 52.037 0.129 0.000 0.627 345 A CB -1.002 18.015 19.000 0.027 0.000 0.818 345 A HN 0.506 nan 8.150 nan 0.000 0.445 346 A N -0.750 122.143 122.820 0.121 0.000 1.902 346 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 346 A C 2.122 179.748 177.584 0.071 0.000 1.181 346 A CA 1.636 53.728 52.037 0.092 0.000 0.623 346 A CB -0.598 18.439 19.000 0.061 0.000 0.818 346 A HN 0.666 nan 8.150 nan 0.000 0.443 347 Q N -0.564 119.276 119.800 0.067 0.000 2.124 347 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 347 Q C 2.033 178.057 176.000 0.039 0.000 0.977 347 Q CA 1.549 57.379 55.803 0.046 0.000 0.850 347 Q CB -0.359 28.402 28.738 0.038 0.000 0.901 347 Q HN 0.761 nan 8.270 nan 0.000 0.429 348 I N 0.628 121.252 120.570 0.089 0.000 2.252 348 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 348 I C 2.437 178.540 176.117 -0.024 0.000 1.102 348 I CA 0.927 62.288 61.300 0.102 0.000 1.385 348 I CB -0.406 37.753 38.000 0.265 0.000 1.064 348 I HN 0.131 nan 8.210 nan 0.000 0.414 349 A N 0.229 123.025 122.820 -0.041 0.000 1.933 349 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 349 A C 2.329 179.810 177.584 -0.173 0.000 1.175 349 A CA 1.852 53.726 52.037 -0.271 0.000 0.628 349 A CB -0.616 18.266 19.000 -0.196 0.000 0.814 349 A HN 0.511 nan 8.150 nan 0.000 0.444 350 E N -0.455 119.695 120.200 -0.083 0.000 2.051 350 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 350 E C 2.102 178.607 176.600 -0.157 0.000 0.991 350 E CA 1.110 57.474 56.400 -0.061 0.000 0.799 350 E CB -0.438 29.269 29.700 0.012 0.000 0.748 350 E HN 0.502 nan 8.360 nan 0.000 0.449 351 G N 0.882 109.570 108.800 -0.186 0.000 2.418 351 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 351 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 351 G C 1.510 176.211 174.900 -0.332 0.000 1.158 351 G CA 0.843 45.766 45.100 -0.295 0.000 0.771 351 G HN 0.178 nan 8.290 nan 0.000 0.545 352 M N 1.135 120.475 119.600 -0.433 0.000 2.229 352 M HA 0.127 4.606 4.480 -0.002 0.000 0.264 352 M C 2.978 178.937 176.300 -0.568 0.000 1.063 352 M CA 0.985 55.831 55.300 -0.756 0.000 1.114 352 M CB -1.171 30.438 32.600 -1.652 0.000 1.387 352 M HN 0.317 nan 8.290 nan 0.000 0.420 353 A N -0.414 122.228 122.820 -0.296 0.000 1.972 353 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 353 A C 2.095 179.646 177.584 -0.054 0.000 1.169 353 A CA 1.342 53.346 52.037 -0.055 0.000 0.635 353 A CB -0.990 18.016 19.000 0.009 0.000 0.810 353 A HN 0.440 nan 8.150 nan 0.000 0.446 354 F N 0.485 120.253 119.950 -0.304 0.000 2.128 354 F HA -0.075 4.451 4.527 -0.002 0.000 0.295 354 F C 1.912 177.566 175.800 -0.244 0.000 1.100 354 F CA 1.407 59.214 58.000 -0.321 0.000 1.260 354 F CB -0.278 38.326 39.000 -0.660 0.000 1.009 354 F HN 0.166 nan 8.300 nan 0.000 0.476 355 I N 0.521 120.869 120.570 -0.371 0.000 2.163 355 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 355 I C 2.550 178.559 176.117 -0.181 0.000 1.085 355 I CA 1.989 63.075 61.300 -0.357 0.000 1.347 355 I CB -0.654 37.184 38.000 -0.269 0.000 1.044 355 I HN 0.291 nan 8.210 nan 0.000 0.408 356 E N 0.969 121.106 120.200 -0.105 0.000 2.058 356 E HA -0.308 4.041 4.350 -0.002 0.000 0.194 356 E C 2.186 178.770 176.600 -0.027 0.000 0.997 356 E CA 1.486 57.896 56.400 0.016 0.000 0.801 356 E CB -0.111 29.669 29.700 0.133 0.000 0.746 356 E HN 0.367 nan 8.360 nan 0.000 0.450 357 E N 0.218 120.367 120.200 -0.086 0.000 2.153 357 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 357 E C 1.691 178.219 176.600 -0.120 0.000 0.988 357 E CA 0.707 57.060 56.400 -0.078 0.000 0.811 357 E CB 0.135 29.802 29.700 -0.055 0.000 0.746 357 E HN 0.143 nan 8.360 nan 0.000 0.466 358 R N 0.776 121.135 120.500 -0.235 0.000 2.313 358 R HA 0.001 4.340 4.340 -0.002 0.000 0.199 358 R C 0.614 176.938 176.300 0.041 0.000 0.958 358 R CA 0.232 56.243 56.100 -0.148 0.000 1.047 358 R CB -1.053 29.034 30.300 -0.355 0.000 0.955 358 R HN 0.151 nan 8.270 nan 0.000 0.481 359 N N -0.300 118.405 118.700 0.008 0.000 2.754 359 N HA -0.228 4.511 4.740 -0.002 0.000 0.248 359 N C -1.251 174.227 175.510 -0.054 0.000 1.093 359 N CA 0.587 53.629 53.050 -0.013 0.000 0.699 359 N CB -1.487 36.966 38.487 -0.057 0.000 1.016 359 N HN 0.312 nan 8.380 nan 0.000 0.552 360 Y N -0.329 119.922 120.300 -0.081 0.000 2.618 360 Y HA 0.721 5.270 4.550 -0.002 0.000 0.326 360 Y C 1.271 177.174 175.900 0.004 0.000 1.168 360 Y CA -0.638 57.437 58.100 -0.043 0.000 1.269 360 Y CB 0.982 39.401 38.460 -0.069 0.000 1.388 360 Y HN 0.157 nan 8.280 nan 0.000 0.528 361 I N -2.962 117.743 120.570 0.226 0.000 3.042 361 I HA 0.418 4.586 4.170 -0.002 0.000 0.310 361 I C 0.005 176.254 176.117 0.220 0.000 1.117 361 I CA -0.773 60.653 61.300 0.209 0.000 1.003 361 I CB 2.228 40.352 38.000 0.206 0.000 1.228 361 I HN 0.602 nan 8.210 nan 0.000 0.443 362 H N 2.478 121.641 119.070 0.156 0.000 2.284 362 H HA 0.237 4.791 4.556 -0.002 0.000 0.314 362 H C 1.431 176.824 175.328 0.109 0.000 1.058 362 H CA 2.049 58.184 56.048 0.145 0.000 1.394 362 H CB 0.475 30.311 29.762 0.124 0.000 1.431 362 H HN 0.870 nan 8.280 nan 0.000 0.537 363 R N -1.145 119.577 120.500 0.371 0.000 3.415 363 R HA -0.134 4.205 4.340 -0.002 0.000 0.433 363 R C -0.445 175.979 176.300 0.206 0.000 0.524 363 R CA 1.170 57.392 56.100 0.203 0.000 1.484 363 R CB -1.274 28.992 30.300 -0.057 0.000 2.053 363 R HN 0.359 nan 8.270 nan 0.000 0.346 364 N N 0.657 119.575 118.700 0.364 0.000 2.433 364 N HA 0.119 4.857 4.740 -0.002 0.000 0.270 364 N C -1.024 174.378 175.510 -0.179 0.000 1.354 364 N CA -0.221 52.909 53.050 0.135 0.000 0.889 364 N CB 0.805 39.384 38.487 0.154 0.000 1.285 364 N HN 0.053 nan 8.380 nan 0.000 0.503 365 L N 2.642 123.677 121.223 -0.314 0.000 2.369 365 L HA 0.298 4.636 4.340 -0.002 0.000 0.279 365 L C 0.259 176.994 176.870 -0.225 0.000 1.108 365 L CA 0.263 54.820 54.840 -0.472 0.000 0.852 365 L CB -0.166 41.757 42.059 -0.225 0.000 1.169 365 L HN 0.275 nan 8.230 nan 0.000 0.452 366 R N 3.494 123.816 120.500 -0.297 0.000 2.728 366 R HA 0.600 4.938 4.340 -0.002 0.000 0.274 366 R C -0.015 176.182 176.300 -0.170 0.000 1.032 366 R CA -0.364 55.525 56.100 -0.352 0.000 0.866 366 R CB 0.348 29.918 30.300 -1.218 0.000 1.263 366 R HN 0.320 nan 8.270 nan 0.000 0.475 367 A N 0.879 123.677 122.820 -0.036 0.000 2.024 367 A HA -0.075 4.243 4.320 -0.002 0.000 0.220 367 A C 2.142 179.710 177.584 -0.027 0.000 1.164 367 A CA 2.022 54.066 52.037 0.012 0.000 0.643 367 A CB -0.827 18.220 19.000 0.078 0.000 0.806 367 A HN 0.837 nan 8.150 nan 0.000 0.451 368 A N 0.196 122.957 122.820 -0.098 0.000 2.024 368 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 368 A C 1.508 179.048 177.584 -0.073 0.000 1.164 368 A CA 1.599 53.581 52.037 -0.092 0.000 0.643 368 A CB -0.615 18.289 19.000 -0.159 0.000 0.806 368 A HN 0.715 nan 8.150 nan 0.000 0.451 369 N N -0.563 118.086 118.700 -0.086 0.000 2.279 369 N HA 0.246 4.985 4.740 -0.002 0.000 0.226 369 N C -0.934 174.588 175.510 0.021 0.000 1.126 369 N CA -0.274 52.760 53.050 -0.026 0.000 0.846 369 N CB 0.675 39.160 38.487 -0.004 0.000 1.050 369 N HN 0.247 nan 8.380 nan 0.000 0.502 370 I N 1.694 122.266 120.570 0.004 0.000 2.404 370 I HA 0.351 4.519 4.170 -0.002 0.000 0.293 370 I C -0.114 175.999 176.117 -0.006 0.000 0.992 370 I CA -0.612 60.699 61.300 0.019 0.000 1.149 370 I CB 1.421 39.439 38.000 0.030 0.000 1.315 370 I HN -0.051 nan 8.210 nan 0.000 0.446 371 L N 5.796 127.003 121.223 -0.027 0.000 2.334 371 L HA 0.687 5.026 4.340 -0.002 0.000 0.272 371 L C -0.462 176.348 176.870 -0.099 0.000 1.020 371 L CA -0.999 53.797 54.840 -0.073 0.000 0.812 371 L CB 2.177 44.177 42.059 -0.098 0.000 1.264 371 L HN 0.200 nan 8.230 nan 0.000 0.439 372 V N 0.716 120.531 119.914 -0.164 0.000 2.531 372 V HA 0.343 4.462 4.120 -0.002 0.000 0.301 372 V C 0.162 176.082 176.094 -0.289 0.000 1.034 372 V CA -0.598 61.564 62.300 -0.231 0.000 0.865 372 V CB 1.777 33.396 31.823 -0.340 0.000 0.995 372 V HN 0.930 nan 8.190 nan 0.000 0.424 373 S N 2.248 117.812 115.700 -0.226 0.000 2.655 373 S HA 0.173 4.642 4.470 -0.002 0.000 0.265 373 S C 1.081 175.554 174.600 -0.212 0.000 1.240 373 S CA 0.194 58.278 58.200 -0.194 0.000 0.986 373 S CB 1.009 64.140 63.200 -0.115 0.000 0.985 373 S HN 0.852 nan 8.310 nan 0.000 0.562 374 D N 0.153 120.471 120.400 -0.137 0.000 2.218 374 D HA -0.137 4.502 4.640 -0.002 0.000 0.204 374 D C 1.514 177.769 176.300 -0.075 0.000 0.976 374 D CA 1.721 55.663 54.000 -0.097 0.000 0.853 374 D CB -1.231 39.554 40.800 -0.024 0.000 0.939 374 D HN 0.699 nan 8.370 nan 0.000 0.481 375 T N -2.222 112.293 114.554 -0.065 0.000 3.206 375 T HA 0.357 4.706 4.350 -0.002 0.000 0.253 375 T C 1.210 175.883 174.700 -0.045 0.000 1.042 375 T CA -0.403 61.676 62.100 -0.036 0.000 0.931 375 T CB -0.747 68.111 68.868 -0.018 0.000 1.029 375 T HN 0.273 nan 8.240 nan 0.000 0.564 376 L N 0.479 121.641 121.223 -0.102 0.000 4.291 376 L HA -0.192 4.146 4.340 -0.002 0.000 0.413 376 L C 0.637 177.472 176.870 -0.058 0.000 1.162 376 L CA 0.378 55.159 54.840 -0.099 0.000 0.961 376 L CB -3.077 38.981 42.059 -0.000 0.000 2.095 376 L HN 0.676 nan 8.230 nan 0.000 0.838 377 S N -1.360 114.301 115.700 -0.064 0.000 2.580 377 S HA 0.562 5.030 4.470 -0.002 0.000 0.274 377 S C 0.104 174.671 174.600 -0.056 0.000 1.329 377 S CA -0.688 57.486 58.200 -0.043 0.000 1.036 377 S CB 1.851 65.030 63.200 -0.036 0.000 0.919 377 S HN 0.271 nan 8.310 nan 0.000 0.515 378 C N 2.924 122.208 119.300 -0.027 0.000 2.355 378 C HA 0.673 5.132 4.460 -0.002 0.000 0.332 378 C C 0.150 175.131 174.990 -0.015 0.000 1.255 378 C CA -0.742 58.265 59.018 -0.019 0.000 1.792 378 C CB 0.548 28.297 27.740 0.014 0.000 2.300 378 C HN 0.900 nan 8.230 nan 0.000 0.515 379 K N 3.008 123.397 120.400 -0.019 0.000 2.443 379 K HA 0.554 4.873 4.320 -0.002 0.000 0.252 379 K C -1.108 175.507 176.600 0.025 0.000 0.933 379 K CA -0.351 55.931 56.287 -0.008 0.000 0.792 379 K CB 1.900 34.383 32.500 -0.028 0.000 1.185 379 K HN 0.585 nan 8.250 nan 0.000 0.425 380 I N 2.699 123.298 120.570 0.049 0.000 2.471 380 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 380 I C 0.269 176.540 176.117 0.255 0.000 1.079 380 I CA -0.025 61.357 61.300 0.137 0.000 1.398 380 I CB 1.041 39.099 38.000 0.096 0.000 1.403 380 I HN 0.643 nan 8.210 nan 0.000 0.530 381 A N 4.431 127.395 122.820 0.239 0.000 2.350 381 A HA 0.481 4.800 4.320 -0.002 0.000 0.318 381 A C 0.036 177.656 177.584 0.060 0.000 1.132 381 A CA -0.463 51.646 52.037 0.121 0.000 0.811 381 A CB 0.850 19.847 19.000 -0.005 0.000 1.313 381 A HN 0.858 nan 8.150 nan 0.000 0.454 382 D N -0.542 119.697 120.400 -0.269 0.000 2.772 382 D HA -0.165 4.474 4.640 -0.002 0.000 0.233 382 D C -0.417 175.605 176.300 -0.464 0.000 1.143 382 D CA 1.500 55.304 54.000 -0.327 0.000 0.700 382 D CB -1.585 39.153 40.800 -0.104 0.000 1.076 382 D HN 0.521 nan 8.370 nan 0.000 0.430 383 F N -1.769 117.848 119.950 -0.555 0.000 2.371 383 F HA 0.544 5.070 4.527 -0.002 0.000 0.329 383 F C 1.657 177.222 175.800 -0.392 0.000 1.107 383 F CA -0.150 57.340 58.000 -0.849 0.000 1.137 383 F CB 0.857 39.489 39.000 -0.613 0.000 1.214 383 F HN -0.026 nan 8.300 nan 0.000 0.536 384 G N 1.397 110.150 108.800 -0.079 0.000 2.168 384 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.263 384 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.263 384 G C -0.073 174.814 174.900 -0.020 0.000 0.977 384 G CA 0.113 45.254 45.100 0.069 0.000 0.659 384 G HN 0.748 nan 8.290 nan 0.000 0.533 385 L N -0.310 120.850 121.223 -0.106 0.000 2.452 385 L HA 0.466 4.805 4.340 -0.002 0.000 0.267 385 L C 1.932 178.763 176.870 -0.065 0.000 1.188 385 L CA 0.150 54.930 54.840 -0.100 0.000 0.821 385 L CB 0.741 42.733 42.059 -0.113 0.000 1.102 385 L HN 0.186 nan 8.230 nan 0.000 0.470 386 A N 2.320 125.109 122.820 -0.053 0.000 2.208 386 A HA 0.066 4.385 4.320 -0.002 0.000 0.209 386 A C 0.724 178.276 177.584 -0.054 0.000 1.161 386 A CA 0.292 52.302 52.037 -0.045 0.000 0.782 386 A CB -0.219 18.766 19.000 -0.025 0.000 0.816 386 A HN 0.806 nan 8.150 nan 0.000 0.477 387 R N -1.183 119.289 120.500 -0.047 0.000 2.854 387 R HA 0.737 5.075 4.340 -0.002 0.000 0.271 387 R C -1.241 175.034 176.300 -0.040 0.000 0.994 387 R CA -0.891 55.197 56.100 -0.019 0.000 0.945 387 R CB 0.975 31.298 30.300 0.038 0.000 1.194 387 R HN 0.038 nan 8.270 nan 0.000 0.476 388 L N 3.504 124.720 121.223 -0.011 0.000 2.319 388 L HA 0.418 4.757 4.340 -0.002 0.000 0.280 388 L C 0.463 177.301 176.870 -0.053 0.000 1.099 388 L CA -0.772 54.046 54.840 -0.036 0.000 0.828 388 L CB 0.746 42.840 42.059 0.058 0.000 1.150 388 L HN 0.613 nan 8.230 nan 0.000 0.442 389 I N -0.426 120.077 120.570 -0.112 0.000 2.607 389 I HA 0.554 4.723 4.170 -0.002 0.000 0.305 389 I C -0.451 175.519 176.117 -0.246 0.000 0.995 389 I CA -0.704 60.537 61.300 -0.097 0.000 1.148 389 I CB 1.825 39.817 38.000 -0.013 0.000 1.323 389 I HN 0.578 nan 8.210 nan 0.000 0.461 390 E N 2.619 122.684 120.200 -0.225 0.000 2.222 390 E HA 0.207 4.556 4.350 -0.002 0.000 0.267 390 E C -0.521 175.973 176.600 -0.177 0.000 0.963 390 E CA -0.660 55.586 56.400 -0.257 0.000 0.837 390 E CB 1.568 31.129 29.700 -0.232 0.000 1.183 390 E HN 0.581 nan 8.360 nan 0.000 0.403 391 D N 0.911 121.219 120.400 -0.153 0.000 2.348 391 D HA -0.109 4.530 4.640 -0.002 0.000 0.216 391 D C 0.871 177.122 176.300 -0.082 0.000 0.970 391 D CA 0.689 54.629 54.000 -0.101 0.000 0.889 391 D CB -0.046 40.701 40.800 -0.090 0.000 0.912 391 D HN 0.358 nan 8.370 nan 0.000 0.524 392 N N -0.027 118.596 118.700 -0.127 0.000 2.235 392 N HA -0.022 4.717 4.740 -0.002 0.000 0.209 392 N C 0.930 176.296 175.510 -0.240 0.000 1.122 392 N CA 0.024 52.992 53.050 -0.137 0.000 0.845 392 N CB -0.028 38.387 38.487 -0.119 0.000 1.004 392 N HN 0.108 nan 8.380 nan 0.000 0.499 393 E N -0.453 119.554 120.200 -0.321 0.000 2.107 393 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 393 E C 0.114 176.279 176.600 -0.726 0.000 0.982 393 E CA 1.097 57.111 56.400 -0.643 0.000 0.809 393 E CB -0.084 29.223 29.700 -0.655 0.000 0.756 393 E HN 0.491 nan 8.360 nan 0.000 0.459 394 Y N -1.030 119.257 120.300 -0.022 0.000 2.626 394 Y HA 0.297 4.846 4.550 -0.002 0.000 0.248 394 Y C 0.242 176.143 175.900 0.001 0.000 1.147 394 Y CA -0.212 57.907 58.100 0.031 0.000 1.219 394 Y CB 1.628 40.130 38.460 0.071 0.000 1.279 394 Y HN -0.186 nan 8.280 nan 0.000 0.541 395 T N 0.146 114.730 114.554 0.051 0.000 2.853 395 T HA 0.759 5.108 4.350 -0.002 0.000 0.311 395 T C -1.200 173.487 174.700 -0.021 0.000 1.307 395 T CA -0.549 61.561 62.100 0.017 0.000 1.019 395 T CB 1.047 69.928 68.868 0.022 0.000 1.264 395 T HN 0.089 nan 8.240 nan 0.000 0.497 396 A N 3.276 126.083 122.820 -0.021 0.000 2.409 396 A HA 0.801 5.120 4.320 -0.002 0.000 0.262 396 A C 0.321 177.894 177.584 -0.019 0.000 1.113 396 A CA -0.049 51.973 52.037 -0.025 0.000 0.790 396 A CB 0.153 19.141 19.000 -0.020 0.000 1.046 396 A HN 0.810 nan 8.150 nan 0.000 0.496 403 P HA -0.017 nan 4.420 nan 0.000 0.290 403 P C 1.353 178.936 177.300 0.473 0.000 1.584 403 P CA 0.337 63.587 63.100 0.250 0.000 0.813 403 P CB -0.330 31.316 31.700 -0.091 0.000 1.775 404 I N 0.464 121.294 120.570 0.434 0.000 2.264 404 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 404 I C 1.953 178.218 176.117 0.247 0.000 1.111 404 I CA 1.369 62.856 61.300 0.313 0.000 1.382 404 I CB -1.068 37.047 38.000 0.193 0.000 1.060 404 I HN 0.153 nan 8.210 nan 0.000 0.418 405 K N -0.976 119.565 120.400 0.236 0.000 2.515 405 K HA -0.140 4.178 4.320 -0.002 0.000 0.196 405 K C 1.521 178.107 176.600 -0.022 0.000 1.038 405 K CA 0.705 56.974 56.287 -0.028 0.000 0.967 405 K CB 0.004 32.323 32.500 -0.302 0.000 0.780 405 K HN 0.438 nan 8.250 nan 0.000 0.483 406 W N 0.882 122.352 121.300 0.284 0.000 3.008 406 W HA 0.130 4.789 4.660 -0.002 0.000 0.355 406 W C -0.153 176.609 176.519 0.404 0.000 1.095 406 W CA -0.266 57.295 57.345 0.361 0.000 1.738 406 W CB 0.523 30.138 29.460 0.259 0.000 1.091 406 W HN -0.210 nan 8.180 nan 0.000 0.574 407 T N 1.710 116.521 114.554 0.428 0.000 2.771 407 T HA 0.486 4.835 4.350 -0.002 0.000 0.291 407 T C 0.478 174.996 174.700 -0.303 0.000 0.954 407 T CA -0.210 61.995 62.100 0.175 0.000 1.045 407 T CB 1.847 70.829 68.868 0.189 0.000 0.917 407 T HN -0.014 nan 8.240 nan 0.000 0.484 408 A N 5.452 127.918 122.820 -0.590 0.000 2.425 408 A HA 0.409 4.728 4.320 -0.002 0.000 0.242 408 A C -1.134 175.931 177.584 -0.864 0.000 1.077 408 A CA -1.259 50.006 52.037 -1.286 0.000 0.781 408 A CB -0.109 18.512 19.000 -0.631 0.000 1.020 408 A HN 0.506 nan 8.150 nan 0.000 0.494 409 P HA -0.207 nan 4.420 nan 0.000 0.216 409 P C 1.309 178.414 177.300 -0.326 0.000 1.153 409 P CA 1.692 64.495 63.100 -0.494 0.000 0.858 409 P CB 0.089 31.567 31.700 -0.370 0.000 0.789 410 E N 0.026 120.069 120.200 -0.261 0.000 2.274 410 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 410 E C 1.757 178.242 176.600 -0.192 0.000 0.996 410 E CA 1.468 57.808 56.400 -0.099 0.000 0.840 410 E CB -1.026 28.660 29.700 -0.022 0.000 0.772 410 E HN 0.162 nan 8.360 nan 0.000 0.491 411 A N 1.622 124.201 122.820 -0.401 0.000 1.898 411 A HA 0.062 4.381 4.320 -0.002 0.000 0.214 411 A C 2.377 179.724 177.584 -0.395 0.000 1.183 411 A CA 0.799 52.439 52.037 -0.662 0.000 0.622 411 A CB -0.516 17.739 19.000 -1.241 0.000 0.824 411 A HN 0.201 nan 8.150 nan 0.000 0.444 412 I N 0.347 120.730 120.570 -0.311 0.000 2.179 412 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 412 I C 2.036 178.002 176.117 -0.252 0.000 1.088 412 I CA 1.295 62.468 61.300 -0.213 0.000 1.357 412 I CB -0.353 37.522 38.000 -0.209 0.000 1.051 412 I HN 0.296 nan 8.210 nan 0.000 0.409 413 N N -0.390 118.095 118.700 -0.358 0.000 2.290 413 N HA -0.092 4.646 4.740 -0.002 0.000 0.179 413 N C 1.172 176.205 175.510 -0.795 0.000 1.016 413 N CA 1.388 54.059 53.050 -0.633 0.000 0.871 413 N CB 0.044 38.014 38.487 -0.862 0.000 0.987 413 N HN 0.397 nan 8.380 nan 0.000 0.431 414 Y N -1.500 118.745 120.300 -0.092 0.000 2.499 414 Y HA 0.368 4.917 4.550 -0.002 0.000 0.253 414 Y C 1.392 177.271 175.900 -0.035 0.000 1.105 414 Y CA -0.087 57.979 58.100 -0.057 0.000 1.240 414 Y CB 0.409 38.836 38.460 -0.056 0.000 1.289 414 Y HN 0.020 nan 8.280 nan 0.000 0.534 415 G N 0.940 109.755 108.800 0.026 0.000 2.160 415 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.251 415 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.251 415 G C 0.027 174.981 174.900 0.090 0.000 1.008 415 G CA 0.521 45.670 45.100 0.082 0.000 0.724 415 G HN 0.230 nan 8.290 nan 0.000 0.514 416 T N 1.081 115.617 114.554 -0.030 0.000 2.738 416 T HA 0.502 4.850 4.350 -0.002 0.000 0.294 416 T C -0.170 174.451 174.700 -0.131 0.000 0.914 416 T CA 0.248 62.349 62.100 0.001 0.000 1.052 416 T CB 0.176 69.051 68.868 0.010 0.000 0.897 416 T HN 0.232 nan 8.240 nan 0.000 0.522 417 F N 2.927 122.923 119.950 0.076 0.000 2.427 417 F HA 0.534 5.059 4.527 -0.002 0.000 0.346 417 F C 1.132 176.986 175.800 0.091 0.000 1.120 417 F CA -0.678 57.377 58.000 0.091 0.000 1.033 417 F CB 1.677 40.738 39.000 0.102 0.000 1.126 417 F HN 0.539 nan 8.300 nan 0.000 0.462 418 T N -0.241 114.463 114.554 0.250 0.000 2.716 418 T HA 0.340 4.689 4.350 -0.002 0.000 0.286 418 T C 0.568 175.408 174.700 0.232 0.000 1.052 418 T CA -0.643 61.574 62.100 0.196 0.000 1.024 418 T CB 1.083 70.026 68.868 0.125 0.000 1.349 418 T HN 0.350 nan 8.240 nan 0.000 0.525 419 I N 0.942 121.635 120.570 0.205 0.000 2.335 419 I HA -0.026 4.143 4.170 -0.002 0.000 0.251 419 I C 1.996 178.268 176.117 0.258 0.000 1.129 419 I CA 1.543 63.002 61.300 0.264 0.000 1.402 419 I CB -0.512 37.626 38.000 0.230 0.000 1.069 419 I HN 0.516 nan 8.210 nan 0.000 0.424 420 K N 0.302 120.805 120.400 0.172 0.000 2.211 420 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 420 K C 2.245 178.975 176.600 0.217 0.000 1.050 420 K CA 1.379 57.750 56.287 0.140 0.000 0.945 420 K CB -0.733 31.826 32.500 0.098 0.000 0.732 420 K HN 0.554 nan 8.250 nan 0.000 0.451 421 S N 1.112 116.948 115.700 0.226 0.000 2.428 421 S HA -0.086 4.383 4.470 -0.002 0.000 0.230 421 S C 1.409 176.256 174.600 0.413 0.000 1.014 421 S CA 0.835 59.192 58.200 0.262 0.000 0.957 421 S CB -0.090 63.176 63.200 0.111 0.000 0.784 421 S HN 0.137 nan 8.310 nan 0.000 0.499 422 D N 1.790 122.449 120.400 0.432 0.000 2.144 422 D HA -0.015 4.623 4.640 -0.002 0.000 0.200 422 D C 2.097 178.761 176.300 0.607 0.000 0.978 422 D CA 0.818 55.139 54.000 0.535 0.000 0.833 422 D CB -0.424 40.716 40.800 0.566 0.000 0.961 422 D HN 0.314 nan 8.370 nan 0.000 0.470 423 V N 1.127 121.246 119.914 0.342 0.000 2.343 423 V HA -0.210 3.908 4.120 -0.002 0.000 0.247 423 V C 2.216 178.498 176.094 0.313 0.000 1.051 423 V CA 1.325 63.633 62.300 0.015 0.000 1.036 423 V CB -0.496 31.155 31.823 -0.286 0.000 0.654 423 V HN 0.382 nan 8.190 nan 0.000 0.451 424 W N 1.312 122.756 121.300 0.242 0.000 2.315 424 W HA -0.265 4.394 4.660 -0.002 0.000 0.323 424 W C 2.584 179.381 176.519 0.462 0.000 1.233 424 W CA 2.482 60.052 57.345 0.376 0.000 1.267 424 W CB -0.721 28.921 29.460 0.302 0.000 1.160 424 W HN 0.345 nan 8.180 nan 0.000 0.474 425 S N 0.650 116.820 115.700 0.784 0.000 2.383 425 S HA -0.258 4.211 4.470 -0.002 0.000 0.229 425 S C 1.557 176.500 174.600 0.570 0.000 1.030 425 S CA 1.737 60.360 58.200 0.704 0.000 1.002 425 S CB -1.091 62.468 63.200 0.597 0.000 0.829 425 S HN 0.342 nan 8.310 nan 0.000 0.467 426 F N 2.540 122.721 119.950 0.384 0.000 2.134 426 F HA 0.007 4.532 4.527 -0.002 0.000 0.299 426 F C 2.323 178.226 175.800 0.171 0.000 1.097 426 F CA 1.183 59.360 58.000 0.296 0.000 1.264 426 F CB -1.007 38.234 39.000 0.401 0.000 1.001 426 F HN 0.218 nan 8.300 nan 0.000 0.479 427 G N 1.154 110.008 108.800 0.090 0.000 2.440 427 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 427 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 427 G C 1.649 176.619 174.900 0.116 0.000 1.154 427 G CA 1.196 46.170 45.100 -0.210 0.000 0.767 427 G HN 0.363 nan 8.290 nan 0.000 0.552 428 I N 0.627 121.415 120.570 0.363 0.000 2.202 428 I HA -0.062 4.107 4.170 -0.002 0.000 0.242 428 I C 2.699 178.894 176.117 0.130 0.000 1.091 428 I CA 0.660 62.074 61.300 0.190 0.000 1.368 428 I CB -1.241 36.749 38.000 -0.016 0.000 1.058 428 I HN 0.178 nan 8.210 nan 0.000 0.410 429 L N 0.558 121.899 121.223 0.197 0.000 2.081 429 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 429 L C 2.581 179.383 176.870 -0.113 0.000 1.080 429 L CA 1.375 56.278 54.840 0.105 0.000 0.754 429 L CB -0.136 41.948 42.059 0.041 0.000 0.893 429 L HN 0.162 nan 8.230 nan 0.000 0.433 430 L N -0.729 120.315 121.223 -0.298 0.000 2.131 430 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 430 L C 2.707 179.487 176.870 -0.150 0.000 1.092 430 L CA 1.734 56.387 54.840 -0.312 0.000 0.759 430 L CB -0.986 40.830 42.059 -0.406 0.000 0.903 430 L HN 0.507 nan 8.230 nan 0.000 0.435 431 T N -3.164 111.352 114.554 -0.062 0.000 2.777 431 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 431 T C 1.584 176.263 174.700 -0.035 0.000 1.040 431 T CA 1.210 63.295 62.100 -0.024 0.000 1.141 431 T CB -0.290 68.585 68.868 0.011 0.000 0.868 431 T HN 0.379 nan 8.240 nan 0.000 0.444 432 E N 0.976 121.175 120.200 -0.001 0.000 2.058 432 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 432 E C 2.242 178.823 176.600 -0.031 0.000 0.997 432 E CA 1.428 57.846 56.400 0.029 0.000 0.801 432 E CB -0.393 29.383 29.700 0.128 0.000 0.746 432 E HN 0.547 nan 8.360 nan 0.000 0.450 433 I N 1.027 121.555 120.570 -0.071 0.000 2.163 433 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 433 I C 2.574 178.557 176.117 -0.223 0.000 1.085 433 I CA 1.182 62.406 61.300 -0.127 0.000 1.347 433 I CB -0.296 37.628 38.000 -0.127 0.000 1.044 433 I HN 0.100 nan 8.210 nan 0.000 0.408 434 V N -2.146 117.657 119.914 -0.184 0.000 3.129 434 V HA -0.041 4.078 4.120 -0.002 0.000 0.259 434 V C 1.843 177.837 176.094 -0.168 0.000 1.116 434 V CA 1.495 63.675 62.300 -0.199 0.000 1.127 434 V CB -1.123 30.628 31.823 -0.119 0.000 0.742 434 V HN 0.551 nan 8.190 nan 0.000 0.474 435 T N -3.285 111.205 114.554 -0.106 0.000 3.145 435 T HA 0.215 4.563 4.350 -0.002 0.000 0.255 435 T C 0.484 175.229 174.700 0.075 0.000 1.039 435 T CA 0.274 62.376 62.100 0.003 0.000 0.928 435 T CB -0.925 67.945 68.868 0.004 0.000 1.029 435 T HN 0.633 nan 8.240 nan 0.000 0.554 436 H N 1.111 120.164 119.070 -0.029 0.000 2.626 436 H HA -0.057 4.498 4.556 -0.002 0.000 0.317 436 H C 1.373 176.685 175.328 -0.026 0.000 1.140 436 H CA 1.052 57.075 56.048 -0.042 0.000 1.134 436 H CB -1.786 27.937 29.762 -0.064 0.000 1.486 436 H HN 0.881 nan 8.280 nan 0.000 0.417 437 G N -0.337 108.490 108.800 0.045 0.000 2.131 437 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.223 437 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.223 437 G C 0.352 175.294 174.900 0.071 0.000 0.990 437 G CA -0.023 45.114 45.100 0.062 0.000 0.671 437 G HN 0.779 nan 8.290 nan 0.000 0.521 438 R N 0.052 120.584 120.500 0.054 0.000 2.590 438 R HA 0.462 4.801 4.340 -0.002 0.000 0.274 438 R C 0.789 177.118 176.300 0.049 0.000 1.061 438 R CA -0.613 55.513 56.100 0.043 0.000 1.081 438 R CB 0.238 30.551 30.300 0.022 0.000 0.984 438 R HN 0.367 nan 8.270 nan 0.000 0.448 439 I N 6.573 127.176 120.570 0.055 0.000 2.775 439 I HA 0.043 4.212 4.170 -0.002 0.000 0.290 439 I C -2.069 174.023 176.117 -0.042 0.000 1.203 439 I CA -1.591 59.740 61.300 0.051 0.000 1.433 439 I CB 0.680 38.721 38.000 0.068 0.000 1.354 439 I HN 0.644 nan 8.210 nan 0.000 0.579 440 P HA 0.079 nan 4.420 nan 0.000 0.270 440 P C -1.200 176.036 177.300 -0.107 0.000 1.223 440 P CA 0.250 63.177 63.100 -0.289 0.000 0.785 440 P CB 0.067 31.443 31.700 -0.539 0.000 0.923 441 Y N -1.546 118.671 120.300 -0.139 0.000 2.981 441 Y HA -0.175 4.373 4.550 -0.002 0.000 0.204 441 Y C -1.660 174.193 175.900 -0.078 0.000 1.265 441 Y CA -0.521 57.522 58.100 -0.096 0.000 0.941 441 Y CB -2.351 36.027 38.460 -0.136 0.000 1.254 441 Y HN 0.346 nan 8.280 nan 0.000 0.469 442 P HA 0.219 nan 4.420 nan 0.000 0.271 442 P C 1.080 178.395 177.300 0.025 0.000 1.216 442 P CA 1.271 64.386 63.100 0.025 0.000 0.771 442 P CB 1.389 33.094 31.700 0.008 0.000 0.864 443 G N 2.357 111.167 108.800 0.016 0.000 2.221 443 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.265 443 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.265 443 G C -0.069 174.824 174.900 -0.013 0.000 1.041 443 G CA -0.025 45.077 45.100 0.003 0.000 0.807 443 G HN 0.501 nan 8.290 nan 0.000 0.502 444 M N 0.954 120.546 119.600 -0.013 0.000 2.393 444 M HA 0.428 4.906 4.480 -0.002 0.000 0.316 444 M C 0.871 177.143 176.300 -0.048 0.000 1.087 444 M CA -0.436 54.830 55.300 -0.056 0.000 0.937 444 M CB 2.079 34.616 32.600 -0.105 0.000 1.668 444 M HN 0.356 nan 8.290 nan 0.000 0.438 445 T N -1.372 113.148 114.554 -0.057 0.000 2.788 445 T HA 0.238 4.587 4.350 -0.002 0.000 0.287 445 T C 0.906 175.565 174.700 -0.068 0.000 1.007 445 T CA -0.618 61.457 62.100 -0.042 0.000 1.005 445 T CB 0.638 69.484 68.868 -0.036 0.000 1.012 445 T HN 0.591 nan 8.240 nan 0.000 0.530 446 N N 1.791 120.469 118.700 -0.037 0.000 2.061 446 N HA -0.036 4.703 4.740 -0.002 0.000 0.193 446 N C -0.976 174.484 175.510 -0.083 0.000 1.030 446 N CA 1.253 54.276 53.050 -0.045 0.000 0.856 446 N CB -1.726 36.775 38.487 0.023 0.000 1.023 446 N HN 0.574 nan 8.380 nan 0.000 0.424 447 P HA -0.058 nan 4.420 nan 0.000 0.218 447 P C 1.045 178.278 177.300 -0.112 0.000 1.149 447 P CA 1.167 64.217 63.100 -0.084 0.000 0.817 447 P CB 0.052 31.714 31.700 -0.065 0.000 0.785 448 E N -0.618 119.509 120.200 -0.122 0.000 2.072 448 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 448 E C 1.986 178.448 176.600 -0.229 0.000 0.985 448 E CA 0.878 57.186 56.400 -0.153 0.000 0.801 448 E CB -0.609 29.007 29.700 -0.139 0.000 0.750 448 E HN -0.006 nan 8.360 nan 0.000 0.452 449 V N 1.665 121.410 119.914 -0.283 0.000 2.282 449 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 449 V C 2.254 178.155 176.094 -0.322 0.000 1.057 449 V CA 1.701 63.734 62.300 -0.444 0.000 1.032 449 V CB -0.443 31.028 31.823 -0.588 0.000 0.645 449 V HN 0.287 nan 8.190 nan 0.000 0.447 450 I N -0.512 119.926 120.570 -0.221 0.000 2.163 450 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 450 I C 2.711 178.746 176.117 -0.138 0.000 1.085 450 I CA 1.777 62.978 61.300 -0.165 0.000 1.347 450 I CB -0.425 37.497 38.000 -0.130 0.000 1.044 450 I HN 0.376 nan 8.210 nan 0.000 0.408 451 Q N 0.430 120.152 119.800 -0.130 0.000 2.061 451 Q HA -0.206 4.132 4.340 -0.002 0.000 0.204 451 Q C 2.104 178.047 176.000 -0.094 0.000 0.984 451 Q CA 1.545 57.287 55.803 -0.102 0.000 0.846 451 Q CB -0.221 28.459 28.738 -0.097 0.000 0.902 451 Q HN 0.496 nan 8.270 nan 0.000 0.421 452 N N 0.400 119.014 118.700 -0.144 0.000 2.120 452 N HA -0.136 4.602 4.740 -0.002 0.000 0.188 452 N C 1.822 177.340 175.510 0.013 0.000 1.024 452 N CA 1.058 54.036 53.050 -0.121 0.000 0.852 452 N CB -0.090 38.172 38.487 -0.374 0.000 1.003 452 N HN 0.247 nan 8.380 nan 0.000 0.424 453 L N 1.229 122.434 121.223 -0.030 0.000 2.141 453 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 453 L C 2.423 179.302 176.870 0.015 0.000 1.094 453 L CA 0.843 55.700 54.840 0.029 0.000 0.763 453 L CB -0.351 41.686 42.059 -0.037 0.000 0.908 453 L HN 0.237 nan 8.230 nan 0.000 0.437 454 E N 0.789 120.974 120.200 -0.024 0.000 2.153 454 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 454 E C 1.961 178.570 176.600 0.014 0.000 0.988 454 E CA 0.951 57.339 56.400 -0.021 0.000 0.811 454 E CB 0.174 29.850 29.700 -0.041 0.000 0.746 454 E HN 0.445 nan 8.360 nan 0.000 0.466 455 R N -1.033 119.488 120.500 0.035 0.000 2.310 455 R HA 0.093 4.432 4.340 -0.002 0.000 0.202 455 R C 1.115 177.471 176.300 0.093 0.000 0.933 455 R CA 0.526 56.661 56.100 0.058 0.000 1.054 455 R CB 0.546 30.881 30.300 0.058 0.000 0.985 455 R HN 0.297 nan 8.270 nan 0.000 0.489 456 G N 1.083 109.951 108.800 0.113 0.000 2.143 456 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.249 456 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.249 456 G C -0.049 174.952 174.900 0.168 0.000 0.981 456 G CA -0.025 45.156 45.100 0.134 0.000 0.665 456 G HN 0.473 nan 8.290 nan 0.000 0.528 457 Y N 1.898 122.239 120.300 0.068 0.000 2.805 457 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 457 Y C 0.705 176.662 175.900 0.096 0.000 1.252 457 Y CA 0.325 58.470 58.100 0.075 0.000 1.515 457 Y CB 0.475 38.969 38.460 0.058 0.000 1.305 457 Y HN 0.234 nan 8.280 nan 0.000 0.600 458 R N 6.657 126.818 120.500 -0.565 0.000 2.621 458 R HA 0.300 4.638 4.340 -0.002 0.000 0.284 458 R C -0.735 175.168 176.300 -0.662 0.000 0.998 458 R CA -1.053 54.813 56.100 -0.391 0.000 0.895 458 R CB 1.739 31.999 30.300 -0.067 0.000 1.195 458 R HN 0.868 nan 8.270 nan 0.000 0.450 459 M N 2.344 121.684 119.600 -0.433 0.000 2.245 459 M HA -0.033 4.446 4.480 -0.002 0.000 0.335 459 M C 1.049 177.366 176.300 0.028 0.000 1.155 459 M CA 0.299 55.468 55.300 -0.218 0.000 1.055 459 M CB 0.282 32.694 32.600 -0.313 0.000 1.670 459 M HN 0.406 nan 8.290 nan 0.000 0.447 460 V N 1.646 121.536 119.914 -0.040 0.000 3.185 460 V HA 0.262 4.380 4.120 -0.002 0.000 0.305 460 V C 0.446 176.359 176.094 -0.302 0.000 1.090 460 V CA -0.848 61.383 62.300 -0.114 0.000 1.107 460 V CB 0.605 32.352 31.823 -0.127 0.000 1.061 460 V HN 0.945 nan 8.190 nan 0.000 0.480 461 R N 2.609 122.565 120.500 -0.908 0.000 2.480 461 R HA 0.223 4.561 4.340 -0.002 0.000 0.303 461 R C -2.287 173.819 176.300 -0.324 0.000 0.985 461 R CA -0.933 54.611 56.100 -0.927 0.000 1.051 461 R CB -0.074 29.622 30.300 -1.007 0.000 0.935 461 R HN 0.703 nan 8.270 nan 0.000 0.410 462 P HA 0.007 nan 4.420 nan 0.000 0.269 462 P C -1.072 176.184 177.300 -0.074 0.000 1.215 462 P CA -0.163 62.888 63.100 -0.082 0.000 0.780 462 P CB 0.486 32.163 31.700 -0.039 0.000 0.898 463 D N 2.589 122.961 120.400 -0.047 0.000 2.533 463 D HA -0.067 4.572 4.640 -0.002 0.000 0.236 463 D C 0.838 177.131 176.300 -0.011 0.000 1.137 463 D CA 0.879 54.862 54.000 -0.030 0.000 0.867 463 D CB -0.202 40.589 40.800 -0.015 0.000 1.170 463 D HN 0.355 nan 8.370 nan 0.000 0.474 464 N N -0.555 118.141 118.700 -0.007 0.000 2.955 464 N HA -0.222 4.517 4.740 -0.002 0.000 0.230 464 N C 0.144 175.668 175.510 0.023 0.000 0.891 464 N CA 0.593 53.653 53.050 0.015 0.000 1.002 464 N CB -1.755 36.750 38.487 0.030 0.000 1.063 464 N HN 0.538 nan 8.380 nan 0.000 0.601 465 C N 3.652 122.953 119.300 0.002 0.000 2.651 465 C HA 0.258 4.717 4.460 -0.002 0.000 0.410 465 C C -1.670 173.346 174.990 0.044 0.000 1.372 465 C CA -1.185 57.837 59.018 0.007 0.000 1.707 465 C CB -0.542 27.190 27.740 -0.013 0.000 2.501 465 C HN 0.188 nan 8.230 nan 0.000 0.598 466 P HA 0.046 nan 4.420 nan 0.000 0.264 466 P C 0.541 177.932 177.300 0.151 0.000 1.183 466 P CA 0.604 63.799 63.100 0.158 0.000 0.763 466 P CB 0.491 32.361 31.700 0.284 0.000 0.807 467 E N 2.914 123.192 120.200 0.130 0.000 2.118 467 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 467 E C 1.147 177.839 176.600 0.154 0.000 0.992 467 E CA 1.870 58.352 56.400 0.135 0.000 0.804 467 E CB -0.303 29.451 29.700 0.089 0.000 0.741 467 E HN 0.420 nan 8.360 nan 0.000 0.458 468 E N -0.214 120.075 120.200 0.149 0.000 2.106 468 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 468 E C 1.883 178.603 176.600 0.200 0.000 0.984 468 E CA 0.972 57.450 56.400 0.130 0.000 0.806 468 E CB -0.307 29.405 29.700 0.019 0.000 0.750 468 E HN 0.258 nan 8.360 nan 0.000 0.458 469 L N -0.287 121.092 121.223 0.259 0.000 2.093 469 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 469 L C 2.096 178.954 176.870 -0.021 0.000 1.085 469 L CA 1.544 56.412 54.840 0.047 0.000 0.755 469 L CB -0.529 41.435 42.059 -0.160 0.000 0.904 469 L HN 0.158 nan 8.230 nan 0.000 0.435 470 Y N -0.038 120.211 120.300 -0.085 0.000 2.165 470 Y HA -0.282 4.267 4.550 -0.002 0.000 0.286 470 Y C 2.494 178.293 175.900 -0.169 0.000 1.155 470 Y CA 1.916 59.934 58.100 -0.136 0.000 1.164 470 Y CB -0.211 38.204 38.460 -0.074 0.000 0.978 470 Y HN 0.306 nan 8.280 nan 0.000 0.513 471 Q N -0.394 119.292 119.800 -0.190 0.000 2.170 471 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 471 Q C 2.336 178.172 176.000 -0.275 0.000 0.976 471 Q CA 1.133 56.782 55.803 -0.257 0.000 0.858 471 Q CB -0.687 27.998 28.738 -0.089 0.000 0.907 471 Q HN 0.485 nan 8.270 nan 0.000 0.433 472 L N 0.110 121.212 121.223 -0.202 0.000 2.056 472 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 472 L C 2.209 178.838 176.870 -0.402 0.000 1.078 472 L CA 1.485 56.215 54.840 -0.183 0.000 0.749 472 L CB -0.445 41.568 42.059 -0.076 0.000 0.901 472 L HN 0.183 nan 8.230 nan 0.000 0.433 473 M N -1.535 117.693 119.600 -0.621 0.000 2.080 473 M HA -0.221 4.258 4.480 -0.002 0.000 0.260 473 M C 2.219 177.640 176.300 -1.466 0.000 1.068 473 M CA 1.499 56.092 55.300 -1.178 0.000 1.109 473 M CB -0.387 31.460 32.600 -1.255 0.000 1.342 473 M HN 0.097 nan 8.290 nan 0.000 0.405 474 R N 0.496 120.391 120.500 -1.009 0.000 2.115 474 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 474 R C 2.055 178.123 176.300 -0.387 0.000 1.111 474 R CA 1.152 56.872 56.100 -0.633 0.000 0.976 474 R CB -1.039 28.944 30.300 -0.528 0.000 0.870 474 R HN 0.460 nan 8.270 nan 0.000 0.445 475 L N -0.325 120.684 121.223 -0.356 0.000 2.046 475 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 475 L C 2.547 179.294 176.870 -0.206 0.000 1.077 475 L CA 1.157 55.868 54.840 -0.216 0.000 0.747 475 L CB -0.569 41.397 42.059 -0.155 0.000 0.896 475 L HN 0.162 nan 8.230 nan 0.000 0.432 476 C N -1.037 118.053 119.300 -0.350 0.000 2.419 476 C HA -0.160 4.299 4.460 -0.002 0.000 0.281 476 C C 1.827 176.714 174.990 -0.171 0.000 1.336 476 C CA 0.121 58.967 59.018 -0.286 0.000 1.770 476 C CB -1.005 26.480 27.740 -0.426 0.000 1.929 476 C HN 0.649 nan 8.230 nan 0.000 0.509 477 W N 1.151 122.250 121.300 -0.336 0.000 3.305 477 W HA 0.297 4.956 4.660 -0.001 0.000 0.392 477 W C 0.508 177.007 176.519 -0.034 0.000 1.121 477 W CA -0.944 56.079 57.345 -0.537 0.000 1.909 477 W CB -0.903 28.041 29.460 -0.862 0.000 1.065 477 W HN 0.191 nan 8.180 nan 0.000 0.714 478 K N 1.028 121.552 120.400 0.207 0.000 2.436 478 K HA -0.066 4.253 4.320 -0.002 0.000 0.275 478 K C 1.249 178.041 176.600 0.321 0.000 0.999 478 K CA 0.168 56.573 56.287 0.196 0.000 0.980 478 K CB 1.311 33.868 32.500 0.095 0.000 0.919 478 K HN -0.001 nan 8.250 nan 0.000 0.484 479 E N 3.196 123.548 120.200 0.254 0.000 2.038 479 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 479 E C -0.168 176.525 176.600 0.155 0.000 1.000 479 E CA 1.586 58.120 56.400 0.223 0.000 0.803 479 E CB 0.233 30.018 29.700 0.143 0.000 0.750 479 E HN 0.341 nan 8.360 nan 0.000 0.448 480 R N 0.458 121.025 120.500 0.112 0.000 2.298 480 R HA 0.125 4.464 4.340 -0.002 0.000 0.310 480 R C -1.835 174.515 176.300 0.084 0.000 1.068 480 R CA -1.311 54.833 56.100 0.074 0.000 0.957 480 R CB 0.584 30.912 30.300 0.047 0.000 1.003 480 R HN 0.160 nan 8.270 nan 0.000 0.454 481 P HA -0.236 nan 4.420 nan 0.000 0.218 481 P C 0.964 178.295 177.300 0.051 0.000 1.148 481 P CA 1.173 64.321 63.100 0.080 0.000 0.822 481 P CB 0.160 31.895 31.700 0.058 0.000 0.784 482 E N -0.123 120.095 120.200 0.030 0.000 2.265 482 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 482 E C 0.656 177.254 176.600 -0.002 0.000 0.996 482 E CA 1.259 57.665 56.400 0.010 0.000 0.832 482 E CB -1.008 28.694 29.700 0.003 0.000 0.756 482 E HN 0.262 nan 8.360 nan 0.000 0.491 483 D N 0.878 121.284 120.400 0.010 0.000 2.349 483 D HA 0.061 4.700 4.640 -0.002 0.000 0.215 483 D C 0.236 176.524 176.300 -0.022 0.000 1.016 483 D CA 0.159 54.154 54.000 -0.008 0.000 0.870 483 D CB 0.104 40.909 40.800 0.009 0.000 0.917 483 D HN 0.162 nan 8.370 nan 0.000 0.524 484 R N 1.665 122.163 120.500 -0.002 0.000 2.441 484 R HA 0.281 4.620 4.340 -0.002 0.000 0.284 484 R C -2.170 174.084 176.300 -0.077 0.000 1.070 484 R CA -1.384 54.702 56.100 -0.024 0.000 1.047 484 R CB 0.563 30.882 30.300 0.032 0.000 1.016 484 R HN -0.002 nan 8.270 nan 0.000 0.477 485 P HA -0.012 nan 4.420 nan 0.000 0.272 485 P C -0.282 176.938 177.300 -0.134 0.000 1.240 485 P CA -0.331 62.698 63.100 -0.119 0.000 0.791 485 P CB 0.457 32.146 31.700 -0.018 0.000 0.978 486 T N -1.993 112.518 114.554 -0.071 0.000 2.860 486 T HA 0.157 4.506 4.350 -0.002 0.000 0.299 486 T C 1.040 175.683 174.700 -0.095 0.000 1.045 486 T CA -0.130 61.933 62.100 -0.061 0.000 1.071 486 T CB -0.152 68.736 68.868 0.033 0.000 0.985 486 T HN 0.106 nan 8.240 nan 0.000 0.537 487 F N 0.387 120.323 119.950 -0.024 0.000 2.293 487 F HA 0.040 4.566 4.527 -0.002 0.000 0.300 487 F C 2.332 178.084 175.800 -0.080 0.000 1.086 487 F CA 1.245 59.177 58.000 -0.113 0.000 1.375 487 F CB -0.688 38.217 39.000 -0.158 0.000 1.045 487 F HN 0.706 nan 8.300 nan 0.000 0.516 488 D N -0.603 119.885 120.400 0.147 0.000 2.106 488 D HA -0.307 4.332 4.640 -0.002 0.000 0.191 488 D C 2.178 178.529 176.300 0.085 0.000 0.997 488 D CA 1.578 55.636 54.000 0.097 0.000 0.834 488 D CB -0.510 40.346 40.800 0.094 0.000 0.956 488 D HN 0.353 nan 8.370 nan 0.000 0.448 489 Y N 0.715 121.010 120.300 -0.008 0.000 2.145 489 Y HA -0.105 4.443 4.550 -0.003 0.000 0.286 489 Y C 2.221 178.111 175.900 -0.016 0.000 1.145 489 Y CA 1.510 59.598 58.100 -0.019 0.000 1.148 489 Y CB -0.505 37.931 38.460 -0.040 0.000 0.981 489 Y HN 0.018 nan 8.280 nan 0.000 0.507 490 L N 0.229 121.397 121.223 -0.092 0.000 2.013 490 L HA -0.289 4.049 4.340 -0.002 0.000 0.212 490 L C 2.855 179.643 176.870 -0.137 0.000 1.073 490 L CA 1.936 56.687 54.840 -0.148 0.000 0.753 490 L CB -0.677 41.325 42.059 -0.095 0.000 0.890 490 L HN 0.206 nan 8.230 nan 0.000 0.432 491 R N 0.257 120.709 120.500 -0.079 0.000 2.083 491 R HA -0.203 4.136 4.340 -0.002 0.000 0.237 491 R C 2.572 178.830 176.300 -0.070 0.000 1.137 491 R CA 2.088 58.160 56.100 -0.047 0.000 0.951 491 R CB -0.294 29.995 30.300 -0.017 0.000 0.851 491 R HN 0.509 nan 8.270 nan 0.000 0.434 492 S N -0.324 115.306 115.700 -0.117 0.000 2.368 492 S HA -0.082 4.387 4.470 -0.002 0.000 0.225 492 S C 2.119 176.622 174.600 -0.161 0.000 1.030 492 S CA 1.396 59.527 58.200 -0.116 0.000 0.999 492 S CB -0.510 62.633 63.200 -0.096 0.000 0.844 492 S HN 0.169 nan 8.310 nan 0.000 0.459 493 V N 2.151 121.882 119.914 -0.304 0.000 2.307 493 V HA -0.075 4.043 4.120 -0.002 0.000 0.245 493 V C 2.620 178.702 176.094 -0.020 0.000 1.045 493 V CA 1.804 63.960 62.300 -0.240 0.000 1.024 493 V CB -0.868 30.710 31.823 -0.408 0.000 0.651 493 V HN 0.453 nan 8.190 nan 0.000 0.449 494 L N -0.407 120.812 121.223 -0.007 0.000 2.093 494 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 494 L C 2.581 179.491 176.870 0.067 0.000 1.085 494 L CA 1.555 56.425 54.840 0.050 0.000 0.755 494 L CB -0.638 41.442 42.059 0.036 0.000 0.904 494 L HN 0.367 nan 8.230 nan 0.000 0.435 495 E N -0.009 120.212 120.200 0.035 0.000 2.110 495 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 495 E C 0.697 177.332 176.600 0.058 0.000 0.988 495 E CA 1.142 57.569 56.400 0.044 0.000 0.804 495 E CB 0.041 29.753 29.700 0.021 0.000 0.745 495 E HN 0.526 nan 8.360 nan 0.000 0.458 496 D N -0.691 119.729 120.400 0.035 0.000 2.424 496 D HA 0.019 4.658 4.640 -0.002 0.000 0.220 496 D C 0.935 177.230 176.300 -0.008 0.000 1.150 496 D CA -0.167 53.844 54.000 0.017 0.000 0.831 496 D CB 0.036 40.823 40.800 -0.021 0.000 0.981 496 D HN 0.061 nan 8.370 nan 0.000 0.500 497 F N 0.821 120.680 119.950 -0.151 0.000 2.120 497 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 497 F C 0.460 175.991 175.800 -0.450 0.000 1.095 497 F CA 1.379 59.172 58.000 -0.344 0.000 1.249 497 F CB 0.179 38.892 39.000 -0.478 0.000 0.995 497 F HN -0.214 nan 8.300 nan 0.000 0.480 498 F N 0.000 120.055 119.950 0.175 0.000 2.286 498 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 498 F CA 0.000 58.057 58.000 0.095 0.000 1.383 498 F CB 0.000 39.088 39.000 0.147 0.000 1.145 498 F HN 0.000 nan 8.300 nan 0.000 0.574