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 1ykp_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N 0.585 123.404 122.820 -0.001 0.000 2.340 302 A HA 0.680 5.001 4.320 0.002 0.000 0.268 302 A C 0.305 177.894 177.584 0.008 0.000 1.100 302 A CA 0.413 52.452 52.037 0.004 0.000 0.803 302 A CB 0.395 19.396 19.000 0.002 0.000 1.043 302 A HN 0.979 nan 8.150 nan 0.000 0.488 303 Q N 0.386 120.193 119.800 0.011 0.000 2.306 303 Q HA 0.535 4.876 4.340 0.002 0.000 0.265 303 Q C -0.776 175.234 176.000 0.018 0.000 1.022 303 Q CA -0.214 55.595 55.803 0.010 0.000 0.853 303 Q CB 1.150 29.889 28.738 0.001 0.000 1.327 303 Q HN 0.893 nan 8.270 nan 0.000 0.449 304 D N 0.235 120.645 120.400 0.016 0.000 2.494 304 D HA 0.198 4.839 4.640 0.002 0.000 0.217 304 D C 0.165 176.465 176.300 0.000 0.000 1.153 304 D CA 0.049 54.063 54.000 0.022 0.000 0.954 304 D CB 0.031 40.846 40.800 0.025 0.000 1.034 304 D HN 0.626 nan 8.370 nan 0.000 0.518 305 N N 0.592 119.286 118.700 -0.010 0.000 2.227 305 N HA 0.112 4.853 4.740 0.002 0.000 0.196 305 N C -0.382 175.081 175.510 -0.080 0.000 1.142 305 N CA -0.472 52.553 53.050 -0.041 0.000 0.887 305 N CB 0.820 39.282 38.487 -0.041 0.000 1.022 305 N HN 0.014 nan 8.380 nan 0.000 0.500 306 S N 0.043 115.701 115.700 -0.070 0.000 2.607 306 S HA 0.590 5.061 4.470 0.002 0.000 0.303 306 S C -0.633 173.839 174.600 -0.214 0.000 1.086 306 S CA -0.879 57.202 58.200 -0.198 0.000 0.995 306 S CB 1.735 64.749 63.200 -0.309 0.000 1.084 306 S HN 0.051 nan 8.310 nan 0.000 0.507 307 R N 0.687 120.952 120.500 -0.391 0.000 2.686 307 R HA 0.513 4.854 4.340 0.002 0.000 0.286 307 R C -1.684 174.289 176.300 -0.546 0.000 0.969 307 R CA -0.489 55.447 56.100 -0.273 0.000 0.898 307 R CB 1.036 31.244 30.300 -0.152 0.000 1.183 307 R HN 0.540 nan 8.270 nan 0.000 0.456 308 F N 0.761 120.727 119.950 0.026 0.000 2.436 308 F HA 0.282 4.809 4.527 0.001 0.000 0.340 308 F C 0.738 176.561 175.800 0.039 0.000 1.113 308 F CA -0.992 57.033 58.000 0.042 0.000 1.022 308 F CB 1.471 40.492 39.000 0.034 0.000 1.128 308 F HN 0.034 nan 8.300 nan 0.000 0.466 309 V N 5.202 125.212 119.914 0.160 0.000 2.681 309 V HA -0.149 3.972 4.120 0.002 0.000 0.306 309 V C 0.719 176.869 176.094 0.093 0.000 1.077 309 V CA -0.159 62.190 62.300 0.082 0.000 1.224 309 V CB -0.566 31.243 31.823 -0.023 0.000 0.879 309 V HN 0.342 nan 8.190 nan 0.000 0.494 310 I N 5.581 126.192 120.570 0.069 0.000 2.919 310 I HA -0.014 4.157 4.170 0.002 0.000 0.303 310 I C 1.217 177.370 176.117 0.061 0.000 1.221 310 I CA 0.573 61.912 61.300 0.065 0.000 1.444 310 I CB -0.452 37.579 38.000 0.051 0.000 1.331 310 I HN 0.672 nan 8.210 nan 0.000 0.572 311 R N 3.683 124.229 120.500 0.076 0.000 2.738 311 R HA 0.082 4.423 4.340 0.002 0.000 0.268 311 R C -0.130 176.246 176.300 0.128 0.000 1.062 311 R CA -0.501 55.669 56.100 0.118 0.000 1.158 311 R CB 0.370 30.742 30.300 0.121 0.000 1.046 311 R HN 0.454 nan 8.270 nan 0.000 0.493 312 D N 1.142 121.648 120.400 0.177 0.000 2.443 312 D HA 0.091 4.732 4.640 0.002 0.000 0.221 312 D C 0.323 176.795 176.300 0.287 0.000 1.097 312 D CA -0.305 53.790 54.000 0.158 0.000 0.865 312 D CB 0.702 41.533 40.800 0.051 0.000 1.034 312 D HN 0.331 nan 8.370 nan 0.000 0.511 313 R N 2.553 123.177 120.500 0.207 0.000 2.339 313 R HA 0.060 4.401 4.340 0.002 0.000 0.199 313 R C 0.791 177.204 176.300 0.187 0.000 1.018 313 R CA 0.195 56.419 56.100 0.206 0.000 1.036 313 R CB 0.257 30.633 30.300 0.127 0.000 0.899 313 R HN 0.323 nan 8.270 nan 0.000 0.473 314 N N -0.514 118.297 118.700 0.185 0.000 2.388 314 N HA -0.094 4.647 4.740 0.002 0.000 0.176 314 N C 0.927 176.575 175.510 0.231 0.000 1.062 314 N CA 0.489 53.637 53.050 0.164 0.000 0.895 314 N CB 0.152 38.717 38.487 0.131 0.000 1.018 314 N HN 0.386 nan 8.380 nan 0.000 0.456 315 W N 1.706 123.013 121.300 0.011 0.000 2.481 315 W HA 0.004 4.664 4.660 -0.000 0.000 0.293 315 W C 0.430 176.890 176.519 -0.099 0.000 1.201 315 W CA 0.565 57.868 57.345 -0.070 0.000 1.328 315 W CB -0.068 29.304 29.460 -0.147 0.000 1.112 315 W HN 0.015 nan 8.180 nan 0.000 0.546 316 H N 1.136 120.334 119.070 0.213 0.000 2.639 316 H HA 0.091 4.649 4.556 0.003 0.000 0.373 316 H C -1.732 173.609 175.328 0.022 0.000 1.372 316 H CA -0.505 55.593 56.048 0.083 0.000 1.448 316 H CB -0.358 29.476 29.762 0.120 0.000 1.544 316 H HN -0.133 nan 8.280 nan 0.000 0.615 317 P HA 0.054 nan 4.420 nan 0.000 0.274 317 P C 0.026 177.391 177.300 0.109 0.000 1.237 317 P CA -0.467 62.688 63.100 0.092 0.000 0.793 317 P CB 1.072 32.824 31.700 0.086 0.000 0.977 318 K N 0.747 121.197 120.400 0.083 0.000 2.138 318 K HA 0.308 4.629 4.320 0.002 0.000 0.251 318 K C 1.468 178.111 176.600 0.072 0.000 1.015 318 K CA -0.316 56.015 56.287 0.074 0.000 0.917 318 K CB 0.148 32.683 32.500 0.059 0.000 1.021 318 K HN 0.440 nan 8.250 nan 0.000 0.485 319 A N 1.423 124.276 122.820 0.055 0.000 1.855 319 A HA -0.102 4.219 4.320 0.002 0.000 0.215 319 A C 0.721 178.327 177.584 0.037 0.000 1.191 319 A CA 0.975 53.038 52.037 0.045 0.000 0.613 319 A CB -0.262 18.755 19.000 0.027 0.000 0.829 319 A HN 0.433 nan 8.150 nan 0.000 0.442 320 L N 2.016 123.257 121.223 0.030 0.000 2.283 320 L HA 0.452 4.793 4.340 0.002 0.000 0.287 320 L C -0.135 176.759 176.870 0.039 0.000 1.073 320 L CA 0.816 55.669 54.840 0.021 0.000 0.822 320 L CB 0.558 42.624 42.059 0.012 0.000 1.186 320 L HN 0.265 nan 8.230 nan 0.000 0.436 321 T N 2.893 117.480 114.554 0.055 0.000 3.209 321 T HA 0.398 4.749 4.350 0.002 0.000 0.366 321 T C -1.958 172.795 174.700 0.087 0.000 1.293 321 T CA -1.404 60.748 62.100 0.087 0.000 1.417 321 T CB 0.888 69.839 68.868 0.137 0.000 1.013 321 T HN 0.410 nan 8.240 nan 0.000 0.572 322 P HA -0.149 nan 4.420 nan 0.000 0.218 322 P C 1.001 178.334 177.300 0.054 0.000 1.150 322 P CA 1.164 64.284 63.100 0.034 0.000 0.841 322 P CB 0.097 31.806 31.700 0.016 0.000 0.784 323 D N -2.831 117.618 120.400 0.082 0.000 2.350 323 D HA -0.118 4.523 4.640 0.002 0.000 0.216 323 D C 0.387 176.797 176.300 0.184 0.000 0.968 323 D CA 0.746 54.800 54.000 0.089 0.000 0.894 323 D CB -0.455 40.387 40.800 0.071 0.000 0.909 323 D HN 0.251 nan 8.370 nan 0.000 0.520 324 Y N 2.029 122.364 120.300 0.058 0.000 2.700 324 Y HA 0.225 4.776 4.550 0.002 0.000 0.333 324 Y C 1.033 176.982 175.900 0.081 0.000 1.036 324 Y CA -1.293 56.880 58.100 0.122 0.000 1.287 324 Y CB -0.097 38.447 38.460 0.140 0.000 1.132 324 Y HN -0.301 nan 8.280 nan 0.000 0.510 325 K N 1.559 122.034 120.400 0.126 0.000 2.059 325 K HA -0.172 4.150 4.320 0.002 0.000 0.212 325 K C 1.525 178.035 176.600 -0.151 0.000 1.050 325 K CA 2.380 58.645 56.287 -0.036 0.000 0.927 325 K CB -0.005 32.477 32.500 -0.030 0.000 0.714 325 K HN 0.583 nan 8.250 nan 0.000 0.447 326 T N 0.491 114.892 114.554 -0.255 0.000 3.007 326 T HA -0.116 4.235 4.350 0.002 0.000 0.270 326 T C 1.946 176.413 174.700 -0.388 0.000 1.107 326 T CA 1.389 63.320 62.100 -0.281 0.000 1.118 326 T CB -0.215 68.535 68.868 -0.196 0.000 0.889 326 T HN 0.369 nan 8.240 nan 0.000 0.506 327 S N 1.105 116.456 115.700 -0.582 0.000 2.453 327 S HA 0.030 4.501 4.470 0.002 0.000 0.231 327 S C 1.972 176.478 174.600 -0.157 0.000 1.005 327 S CA 0.200 58.192 58.200 -0.346 0.000 0.949 327 S CB -0.717 62.307 63.200 -0.293 0.000 0.774 327 S HN 0.477 nan 8.310 nan 0.000 0.510 328 I N 2.032 122.527 120.570 -0.126 0.000 2.163 328 I HA -0.175 3.996 4.170 0.002 0.000 0.243 328 I C 2.855 178.938 176.117 -0.058 0.000 1.085 328 I CA 1.570 62.828 61.300 -0.070 0.000 1.347 328 I CB -0.397 37.569 38.000 -0.056 0.000 1.044 328 I HN 0.487 nan 8.210 nan 0.000 0.408 329 A N -0.080 122.702 122.820 -0.064 0.000 2.218 329 A HA 0.092 4.413 4.320 0.002 0.000 0.209 329 A C 1.649 179.206 177.584 -0.044 0.000 1.168 329 A CA 0.250 52.259 52.037 -0.046 0.000 0.804 329 A CB -0.180 18.797 19.000 -0.039 0.000 0.834 329 A HN 0.312 nan 8.150 nan 0.000 0.482 330 R N 0.736 121.200 120.500 -0.061 0.000 2.831 330 R HA 0.224 4.565 4.340 0.002 0.000 0.337 330 R C -0.653 175.625 176.300 -0.036 0.000 1.200 330 R CA 0.435 56.505 56.100 -0.049 0.000 1.088 330 R CB 0.225 30.490 30.300 -0.058 0.000 1.397 330 R HN 0.450 nan 8.270 nan 0.000 0.581 331 S N -0.760 114.924 115.700 -0.028 0.000 2.540 331 S HA 0.548 5.019 4.470 0.002 0.000 0.275 331 S C -2.835 171.761 174.600 -0.007 0.000 1.123 331 S CA -1.714 56.478 58.200 -0.014 0.000 0.907 331 S CB 2.229 65.420 63.200 -0.015 0.000 1.081 331 S HN -0.121 nan 8.310 nan 0.000 0.476 332 P HA 0.338 nan 4.420 nan 0.000 0.266 332 P C 0.308 177.609 177.300 0.002 0.000 1.195 332 P CA -0.476 62.625 63.100 0.001 0.000 0.768 332 P CB 0.452 32.155 31.700 0.005 0.000 0.838 333 R N 0.453 120.954 120.500 0.002 0.000 2.254 333 R HA 0.119 4.460 4.340 0.002 0.000 0.193 333 R C 0.517 176.820 176.300 0.006 0.000 0.929 333 R CA 0.436 56.538 56.100 0.003 0.000 1.038 333 R CB 0.178 30.478 30.300 0.001 0.000 1.009 333 R HN 0.569 nan 8.270 nan 0.000 0.512 334 Q N 0.375 120.178 119.800 0.006 0.000 2.260 334 Q HA 0.413 4.754 4.340 0.002 0.000 0.238 334 Q C -0.361 175.645 176.000 0.010 0.000 0.948 334 Q CA -0.313 55.495 55.803 0.007 0.000 0.895 334 Q CB 1.285 30.027 28.738 0.006 0.000 1.218 334 Q HN 0.062 nan 8.270 nan 0.000 0.470 335 A N 2.107 124.934 122.820 0.011 0.000 2.388 335 A HA 0.323 4.644 4.320 0.002 0.000 0.257 335 A C 0.066 177.658 177.584 0.013 0.000 1.095 335 A CA -0.465 51.580 52.037 0.014 0.000 0.791 335 A CB 0.131 19.140 19.000 0.015 0.000 1.029 335 A HN 0.691 nan 8.150 nan 0.000 0.489 336 L N 2.269 123.501 121.223 0.015 0.000 2.490 336 L HA 0.072 4.413 4.340 0.002 0.000 0.274 336 L C -0.148 176.731 176.870 0.015 0.000 1.201 336 L CA -0.165 54.684 54.840 0.014 0.000 0.869 336 L CB 0.525 42.594 42.059 0.016 0.000 1.123 336 L HN 0.422 nan 8.230 nan 0.000 0.484 337 V N 3.350 123.272 119.914 0.014 0.000 2.408 337 V HA 0.089 4.210 4.120 0.002 0.000 0.267 337 V C 0.551 176.655 176.094 0.017 0.000 1.047 337 V CA -0.240 62.069 62.300 0.015 0.000 0.937 337 V CB 1.268 33.098 31.823 0.013 0.000 0.999 337 V HN 0.801 nan 8.190 nan 0.000 0.472 338 S N 6.533 122.245 115.700 0.019 0.000 2.565 338 S HA 0.619 5.090 4.470 0.002 0.000 0.276 338 S C -0.088 174.526 174.600 0.023 0.000 1.326 338 S CA -0.284 57.930 58.200 0.023 0.000 1.045 338 S CB 0.460 63.676 63.200 0.026 0.000 0.918 338 S HN 0.674 nan 8.310 nan 0.000 0.505 339 I N -0.193 120.392 120.570 0.025 0.000 2.934 339 I HA 0.708 4.879 4.170 0.002 0.000 0.306 339 I C -2.784 173.352 176.117 0.032 0.000 1.110 339 I CA -2.784 58.532 61.300 0.026 0.000 1.019 339 I CB 1.256 39.270 38.000 0.022 0.000 1.227 339 I HN 0.312 nan 8.210 nan 0.000 0.434 340 P HA 0.323 nan 4.420 nan 0.000 0.277 340 P C -1.255 176.072 177.300 0.045 0.000 1.240 340 P CA -0.365 62.759 63.100 0.040 0.000 0.798 340 P CB 0.646 32.368 31.700 0.037 0.000 0.979 341 Q N 0.561 120.395 119.800 0.057 0.000 2.314 341 Q HA 0.405 4.747 4.340 0.002 0.000 0.258 341 Q C 0.257 176.293 176.000 0.059 0.000 0.954 341 Q CA 0.009 55.853 55.803 0.069 0.000 0.890 341 Q CB 0.729 29.532 28.738 0.107 0.000 1.210 341 Q HN 0.636 nan 8.270 nan 0.000 0.410 342 S N 1.293 117.026 115.700 0.054 0.000 2.811 342 S HA 0.386 4.857 4.470 0.002 0.000 0.311 342 S C 0.699 175.328 174.600 0.049 0.000 1.152 342 S CA -0.912 57.314 58.200 0.044 0.000 0.864 342 S CB 0.506 63.725 63.200 0.032 0.000 1.226 342 S HN 0.772 nan 8.310 nan 0.000 0.541 343 I N 1.190 121.783 120.570 0.038 0.000 2.264 343 I HA -0.174 3.997 4.170 0.002 0.000 0.248 343 I C 2.042 178.177 176.117 0.030 0.000 1.111 343 I CA 1.643 62.966 61.300 0.038 0.000 1.382 343 I CB -0.402 37.613 38.000 0.025 0.000 1.060 343 I HN 0.742 nan 8.210 nan 0.000 0.418 344 S N 0.557 116.270 115.700 0.023 0.000 2.400 344 S HA -0.208 4.263 4.470 0.002 0.000 0.232 344 S C 1.600 176.207 174.600 0.011 0.000 1.025 344 S CA 1.741 59.949 58.200 0.014 0.000 0.993 344 S CB -0.208 62.999 63.200 0.012 0.000 0.808 344 S HN 0.545 nan 8.310 nan 0.000 0.478 345 E N 0.058 120.269 120.200 0.020 0.000 2.400 345 E HA 0.039 4.390 4.350 0.002 0.000 0.195 345 E C 1.884 178.485 176.600 0.002 0.000 1.012 345 E CA 0.813 57.216 56.400 0.005 0.000 0.875 345 E CB -0.011 29.700 29.700 0.019 0.000 0.859 345 E HN 0.590 nan 8.360 nan 0.000 0.498 346 T N -1.893 112.701 114.554 0.066 0.000 3.122 346 T HA 0.119 4.470 4.350 0.002 0.000 0.250 346 T C 0.674 175.461 174.700 0.146 0.000 1.067 346 T CA 0.060 62.258 62.100 0.164 0.000 0.966 346 T CB -0.267 68.768 68.868 0.277 0.000 1.002 346 T HN 0.086 nan 8.240 nan 0.000 0.542 347 T N -2.084 112.500 114.554 0.050 0.000 2.926 347 T HA 0.832 5.184 4.350 0.002 0.000 0.289 347 T C -0.044 174.648 174.700 -0.014 0.000 1.054 347 T CA -0.565 61.556 62.100 0.035 0.000 1.015 347 T CB 1.920 70.801 68.868 0.021 0.000 1.167 347 T HN 0.505 nan 8.240 nan 0.000 0.526 348 G N 0.327 109.112 108.800 -0.025 0.000 2.559 348 G HA2 0.660 4.621 3.960 0.002 0.000 0.291 348 G HA3 0.660 4.621 3.960 0.002 0.000 0.291 348 G C -3.111 171.733 174.900 -0.093 0.000 1.424 348 G CA -1.130 43.943 45.100 -0.045 0.000 0.786 348 G HN 0.790 nan 8.290 nan 0.000 0.485 349 P HA 0.201 nan 4.420 nan 0.000 0.269 349 P C -0.966 176.040 177.300 -0.490 0.000 1.215 349 P CA -0.397 62.475 63.100 -0.381 0.000 0.780 349 P CB 0.982 32.357 31.700 -0.543 0.000 0.898 350 N N 1.694 120.068 118.700 -0.544 0.000 2.407 350 N HA 0.182 4.923 4.740 0.002 0.000 0.277 350 N C -0.689 174.475 175.510 -0.576 0.000 0.995 350 N CA -0.470 52.356 53.050 -0.373 0.000 0.903 350 N CB 0.590 38.961 38.487 -0.194 0.000 1.218 350 N HN 0.185 nan 8.380 nan 0.000 0.487 351 F N 1.623 121.575 119.950 0.003 0.000 2.645 351 F HA 0.216 4.744 4.527 0.002 0.000 0.300 351 F C 2.096 177.915 175.800 0.032 0.000 1.115 351 F CA -0.378 57.636 58.000 0.024 0.000 1.355 351 F CB 0.360 39.425 39.000 0.108 0.000 1.026 351 F HN 0.424 nan 8.300 nan 0.000 0.536 352 S N -0.313 115.388 115.700 0.001 0.000 2.365 352 S HA -0.262 4.209 4.470 0.002 0.000 0.225 352 S C 1.313 175.784 174.600 -0.215 0.000 1.039 352 S CA 1.745 59.871 58.200 -0.123 0.000 1.033 352 S CB -0.462 62.548 63.200 -0.317 0.000 0.887 352 S HN 0.580 nan 8.310 nan 0.000 0.447 353 H N -0.338 118.812 119.070 0.133 0.000 2.536 353 H HA 0.368 4.925 4.556 0.002 0.000 0.276 353 H C 0.105 175.477 175.328 0.074 0.000 1.019 353 H CA -0.551 55.556 56.048 0.098 0.000 1.159 353 H CB -0.068 29.724 29.762 0.049 0.000 1.373 353 H HN 0.168 nan 8.280 nan 0.000 0.584 354 L N 1.213 122.476 121.223 0.067 0.000 2.467 354 L HA 0.293 4.634 4.340 0.002 0.000 0.270 354 L C 0.884 177.622 176.870 -0.220 0.000 1.205 354 L CA 0.093 54.869 54.840 -0.108 0.000 0.828 354 L CB 0.672 42.580 42.059 -0.252 0.000 1.101 354 L HN 0.210 nan 8.230 nan 0.000 0.479 355 G N 3.706 112.361 108.800 -0.241 0.000 2.655 355 G HA2 0.387 4.348 3.960 0.002 0.000 0.334 355 G HA3 0.387 4.348 3.960 0.002 0.000 0.334 355 G C -0.779 174.024 174.900 -0.161 0.000 1.099 355 G CA -0.397 44.634 45.100 -0.114 0.000 1.075 355 G HN 0.394 nan 8.290 nan 0.000 0.463 356 F N 1.719 121.692 119.950 0.038 0.000 2.529 356 F HA 0.375 4.903 4.527 0.002 0.000 0.365 356 F C 1.537 177.354 175.800 0.029 0.000 1.102 356 F CA 0.280 58.301 58.000 0.035 0.000 1.271 356 F CB 0.982 39.999 39.000 0.028 0.000 1.120 356 F HN 0.484 nan 8.300 nan 0.000 0.579 357 G N 1.021 109.945 108.800 0.207 0.000 2.667 357 G HA2 0.346 4.307 3.960 0.002 0.000 0.250 357 G HA3 0.346 4.307 3.960 0.002 0.000 0.250 357 G C 0.790 175.757 174.900 0.112 0.000 1.212 357 G CA -0.164 45.016 45.100 0.132 0.000 0.874 357 G HN 0.905 nan 8.290 nan 0.000 0.561 358 A N -0.552 122.248 122.820 -0.034 0.000 1.969 358 A HA -0.008 4.314 4.320 0.002 0.000 0.218 358 A C 1.521 178.989 177.584 -0.193 0.000 1.169 358 A CA 1.142 53.062 52.037 -0.193 0.000 0.635 358 A CB -0.267 18.475 19.000 -0.430 0.000 0.810 358 A HN 0.629 nan 8.150 nan 0.000 0.445 359 H N -0.659 118.531 119.070 0.200 0.000 2.469 359 H HA 0.165 4.722 4.556 0.002 0.000 0.286 359 H C 0.007 175.452 175.328 0.195 0.000 1.106 359 H CA -0.166 55.986 56.048 0.175 0.000 1.055 359 H CB 0.168 29.991 29.762 0.101 0.000 1.618 359 H HN 0.401 nan 8.280 nan 0.000 0.559 360 D N -0.153 120.482 120.400 0.391 0.000 2.317 360 D HA -0.070 4.571 4.640 0.002 0.000 0.211 360 D C 1.579 178.123 176.300 0.406 0.000 0.966 360 D CA 0.749 54.964 54.000 0.358 0.000 0.876 360 D CB 0.006 41.033 40.800 0.378 0.000 0.927 360 D HN 0.752 nan 8.370 nan 0.000 0.519 361 H N -2.412 116.797 119.070 0.231 0.000 2.549 361 H HA 0.280 4.837 4.556 0.002 0.000 0.279 361 H C -0.225 175.306 175.328 0.340 0.000 1.018 361 H CA -0.399 55.815 56.048 0.277 0.000 1.175 361 H CB 0.370 30.108 29.762 -0.039 0.000 1.485 361 H HN -0.230 nan 8.280 nan 0.000 0.543 362 D N 1.190 121.523 120.400 -0.111 0.000 2.462 362 D HA 0.099 4.740 4.640 0.002 0.000 0.249 362 D C 0.474 176.819 176.300 0.075 0.000 1.117 362 D CA -0.500 53.447 54.000 -0.088 0.000 0.900 362 D CB 1.053 41.746 40.800 -0.177 0.000 1.039 362 D HN 0.184 nan 8.370 nan 0.000 0.516 363 L N 2.919 124.231 121.223 0.148 0.000 2.291 363 L HA -0.048 4.293 4.340 0.002 0.000 0.214 363 L C 2.087 179.094 176.870 0.229 0.000 1.120 363 L CA 0.571 55.517 54.840 0.175 0.000 0.799 363 L CB -0.323 41.867 42.059 0.219 0.000 0.925 363 L HN 0.418 nan 8.230 nan 0.000 0.446 364 L N -1.189 120.135 121.223 0.170 0.000 2.265 364 L HA -0.127 4.214 4.340 0.002 0.000 0.215 364 L C 1.888 178.807 176.870 0.083 0.000 1.117 364 L CA 1.709 56.628 54.840 0.133 0.000 0.782 364 L CB -0.419 41.681 42.059 0.068 0.000 0.914 364 L HN 0.248 nan 8.230 nan 0.000 0.441 365 L N -1.693 119.550 121.223 0.032 0.000 2.803 365 L HA 0.137 4.478 4.340 0.002 0.000 0.246 365 L C 1.534 178.393 176.870 -0.019 0.000 1.100 365 L CA 0.145 54.952 54.840 -0.055 0.000 0.919 365 L CB -0.246 41.645 42.059 -0.280 0.000 1.285 365 L HN 0.241 nan 8.230 nan 0.000 0.522 366 N N 0.288 119.031 118.700 0.072 0.000 2.550 366 N HA -0.184 4.557 4.740 0.002 0.000 0.186 366 N C 1.283 176.896 175.510 0.171 0.000 1.110 366 N CA 0.996 54.125 53.050 0.131 0.000 0.912 366 N CB -0.217 38.370 38.487 0.167 0.000 0.968 366 N HN 0.315 nan 8.380 nan 0.000 0.448 367 F N 1.241 121.177 119.950 -0.023 0.000 2.419 367 F HA 0.279 4.807 4.527 0.002 0.000 0.283 367 F C 0.470 176.264 175.800 -0.009 0.000 1.044 367 F CA -0.252 57.728 58.000 -0.034 0.000 1.376 367 F CB -0.272 38.684 39.000 -0.072 0.000 1.131 367 F HN -0.006 nan 8.300 nan 0.000 0.585 368 N N 2.697 121.486 118.700 0.148 0.000 2.606 368 N HA -0.291 4.450 4.740 0.002 0.000 0.326 368 N C -0.807 174.671 175.510 -0.054 0.000 1.177 368 N CA 0.844 53.926 53.050 0.054 0.000 0.715 368 N CB -0.529 37.977 38.487 0.031 0.000 1.022 368 N HN 0.534 nan 8.380 nan 0.000 0.557 369 N N 2.451 121.150 118.700 -0.002 0.000 2.635 369 N HA 0.168 4.909 4.740 0.002 0.000 0.307 369 N C 0.279 175.797 175.510 0.014 0.000 1.433 369 N CA 0.358 53.395 53.050 -0.021 0.000 0.973 369 N CB 0.053 38.538 38.487 -0.003 0.000 1.304 369 N HN 0.779 nan 8.380 nan 0.000 0.507 370 G N 0.628 109.433 108.800 0.008 0.000 2.392 370 G HA2 -0.101 3.860 3.960 0.002 0.000 0.290 370 G HA3 -0.101 3.860 3.960 0.002 0.000 0.290 370 G C 0.175 175.090 174.900 0.025 0.000 1.032 370 G CA 0.159 45.266 45.100 0.011 0.000 1.269 370 G HN 0.658 nan 8.290 nan 0.000 0.511 371 G N -0.990 107.831 108.800 0.035 0.000 2.355 371 G HA2 0.581 4.542 3.960 0.002 0.000 0.296 371 G HA3 0.581 4.542 3.960 0.002 0.000 0.296 371 G C -1.397 173.536 174.900 0.056 0.000 1.507 371 G CA -0.863 44.262 45.100 0.041 0.000 0.823 371 G HN 0.869 nan 8.290 nan 0.000 0.569 372 L N 1.443 122.693 121.223 0.044 0.000 2.325 372 L HA 0.619 4.960 4.340 0.002 0.000 0.279 372 L C -1.780 175.120 176.870 0.049 0.000 1.054 372 L CA -1.983 52.884 54.840 0.045 0.000 0.804 372 L CB 1.124 43.197 42.059 0.022 0.000 1.200 372 L HN 0.296 nan 8.230 nan 0.000 0.436 373 P HA 0.220 nan 4.420 nan 0.000 0.271 373 P C -0.479 176.791 177.300 -0.050 0.000 1.233 373 P CA -0.093 63.021 63.100 0.023 0.000 0.789 373 P CB 0.563 32.255 31.700 -0.012 0.000 0.951 374 I N 0.435 120.952 120.570 -0.089 0.000 2.428 374 I HA 0.628 4.799 4.170 0.002 0.000 0.296 374 I C 0.836 176.861 176.117 -0.153 0.000 0.985 374 I CA 0.300 61.546 61.300 -0.091 0.000 1.260 374 I CB 1.060 39.022 38.000 -0.063 0.000 1.389 374 I HN 0.583 nan 8.210 nan 0.000 0.484 375 G N 4.209 112.933 108.800 -0.126 0.000 2.357 375 G HA2 -0.065 3.896 3.960 0.002 0.000 0.643 375 G HA3 -0.065 3.896 3.960 0.002 0.000 0.643 375 G C -1.175 173.648 174.900 -0.129 0.000 1.358 375 G CA -1.029 43.979 45.100 -0.154 0.000 0.986 375 G HN 0.591 nan 8.290 nan 0.000 0.620 376 E N 0.681 120.802 120.200 -0.131 0.000 2.406 376 E HA 0.226 4.577 4.350 0.002 0.000 0.258 376 E C 0.579 177.128 176.600 -0.085 0.000 1.043 376 E CA 0.211 56.552 56.400 -0.098 0.000 0.929 376 E CB 0.432 30.066 29.700 -0.110 0.000 0.969 376 E HN 0.411 nan 8.360 nan 0.000 0.462 377 R N 3.634 124.107 120.500 -0.045 0.000 2.296 377 R HA 0.283 4.624 4.340 0.002 0.000 0.323 377 R C 0.114 176.431 176.300 0.028 0.000 1.067 377 R CA 0.042 56.133 56.100 -0.014 0.000 0.946 377 R CB -0.133 30.165 30.300 -0.003 0.000 0.991 377 R HN 0.501 nan 8.270 nan 0.000 0.448 378 I N -0.740 119.870 120.570 0.066 0.000 2.769 378 I HA 0.513 4.684 4.170 0.002 0.000 0.298 378 I C -0.587 175.631 176.117 0.168 0.000 1.128 378 I CA -1.256 60.124 61.300 0.134 0.000 1.031 378 I CB 1.976 40.106 38.000 0.216 0.000 1.235 378 I HN 0.374 nan 8.210 nan 0.000 0.423 379 I N 4.620 125.296 120.570 0.177 0.000 2.353 379 I HA 0.411 4.582 4.170 0.002 0.000 0.293 379 I C -0.523 175.760 176.117 0.277 0.000 0.992 379 I CA -0.849 60.568 61.300 0.194 0.000 1.268 379 I CB 1.815 39.888 38.000 0.121 0.000 1.387 379 I HN 0.330 nan 8.210 nan 0.000 0.478 380 V N 6.290 126.416 119.914 0.355 0.000 2.417 380 V HA 0.845 4.966 4.120 0.002 0.000 0.291 380 V C 0.069 176.368 176.094 0.341 0.000 1.024 380 V CA -0.271 62.283 62.300 0.423 0.000 0.861 380 V CB 1.330 33.472 31.823 0.531 0.000 0.985 380 V HN 0.878 nan 8.190 nan 0.000 0.436 381 A N 3.391 126.294 122.820 0.138 0.000 2.602 381 A HA 1.065 5.386 4.320 0.002 0.000 0.290 381 A C -0.193 177.158 177.584 -0.388 0.000 1.114 381 A CA -0.053 51.844 52.037 -0.234 0.000 0.683 381 A CB 2.072 21.021 19.000 -0.084 0.000 1.281 381 A HN 1.643 nan 8.150 nan 0.000 0.416 382 G N -0.510 107.911 108.800 -0.632 0.000 2.317 382 G HA2 0.541 4.502 3.960 0.002 0.000 0.293 382 G HA3 0.541 4.502 3.960 0.002 0.000 0.293 382 G C -1.571 173.231 174.900 -0.163 0.000 1.287 382 G CA -0.347 44.603 45.100 -0.251 0.000 0.850 382 G HN 0.917 nan 8.290 nan 0.000 0.515 383 R N -0.691 119.792 120.500 -0.028 0.000 2.686 383 R HA 0.662 5.003 4.340 0.002 0.000 0.283 383 R C -1.427 174.852 176.300 -0.036 0.000 0.978 383 R CA -0.612 55.372 56.100 -0.194 0.000 0.897 383 R CB 2.288 32.256 30.300 -0.554 0.000 1.192 383 R HN 0.438 nan 8.270 nan 0.000 0.457 384 V N 5.439 125.334 119.914 -0.032 0.000 2.333 384 V HA 0.296 4.417 4.120 0.002 0.000 0.274 384 V C 0.342 176.401 176.094 -0.059 0.000 1.028 384 V CA -0.530 61.755 62.300 -0.024 0.000 0.851 384 V CB 0.934 32.769 31.823 0.020 0.000 1.000 384 V HN 0.581 nan 8.190 nan 0.000 0.456 385 V N 1.832 121.712 119.914 -0.057 0.000 3.177 385 V HA 0.837 4.958 4.120 0.002 0.000 0.319 385 V C -0.270 175.825 176.094 0.001 0.000 1.125 385 V CA -0.758 61.523 62.300 -0.032 0.000 1.029 385 V CB 2.123 33.921 31.823 -0.042 0.000 1.119 385 V HN 0.761 nan 8.190 nan 0.000 0.452 386 D N 0.129 120.550 120.400 0.036 0.000 2.549 386 D HA 0.262 4.903 4.640 0.002 0.000 0.270 386 D C 0.654 176.958 176.300 0.006 0.000 1.181 386 D CA -0.475 53.560 54.000 0.059 0.000 1.070 386 D CB 1.179 42.060 40.800 0.135 0.000 1.154 386 D HN 0.593 nan 8.370 nan 0.000 0.602 387 Q N -1.454 118.305 119.800 -0.067 0.000 2.436 387 Q HA -0.063 4.278 4.340 0.002 0.000 0.209 387 Q C 0.888 176.725 176.000 -0.271 0.000 0.965 387 Q CA 0.881 56.558 55.803 -0.210 0.000 0.910 387 Q CB -0.226 28.312 28.738 -0.333 0.000 0.980 387 Q HN 0.513 nan 8.270 nan 0.000 0.491 388 Y N -0.903 119.382 120.300 -0.024 0.000 2.490 388 Y HA 0.143 4.694 4.550 0.002 0.000 0.281 388 Y C 1.555 177.440 175.900 -0.025 0.000 1.174 388 Y CA 0.348 58.432 58.100 -0.027 0.000 1.295 388 Y CB 0.658 39.101 38.460 -0.028 0.000 1.062 388 Y HN 0.190 nan 8.280 nan 0.000 0.522 389 G N 0.863 109.720 108.800 0.094 0.000 2.141 389 G HA2 -0.330 3.631 3.960 0.002 0.000 0.242 389 G HA3 -0.330 3.631 3.960 0.002 0.000 0.242 389 G C 0.171 175.098 174.900 0.044 0.000 0.982 389 G CA 0.076 45.204 45.100 0.046 0.000 0.662 389 G HN 0.350 nan 8.290 nan 0.000 0.527 390 K N 1.108 121.550 120.400 0.069 0.000 2.234 390 K HA 0.553 4.874 4.320 0.002 0.000 0.282 390 K C -2.185 174.426 176.600 0.019 0.000 1.039 390 K CA -1.891 54.421 56.287 0.042 0.000 0.928 390 K CB 1.095 33.629 32.500 0.057 0.000 1.039 390 K HN 0.036 nan 8.250 nan 0.000 0.470 391 P HA -0.041 nan 4.420 nan 0.000 0.270 391 P C -1.212 176.086 177.300 -0.003 0.000 1.223 391 P CA -0.419 62.660 63.100 -0.034 0.000 0.785 391 P CB 0.669 32.343 31.700 -0.043 0.000 0.923 392 V N 3.723 123.634 119.914 -0.005 0.000 2.266 392 V HA 0.271 4.392 4.120 0.002 0.000 0.271 392 V C -1.984 174.126 176.094 0.026 0.000 1.032 392 V CA -1.714 60.603 62.300 0.029 0.000 0.806 392 V CB 0.938 32.788 31.823 0.044 0.000 1.052 392 V HN 0.570 nan 8.190 nan 0.000 0.449 393 P HA 0.248 nan 4.420 nan 0.000 0.278 393 P C -0.144 177.184 177.300 0.046 0.000 1.238 393 P CA -0.091 63.029 63.100 0.033 0.000 0.794 393 P CB 0.509 32.228 31.700 0.030 0.000 0.955 394 N N -2.014 116.715 118.700 0.047 0.000 2.738 394 N HA -0.143 4.599 4.740 0.002 0.000 0.249 394 N C -0.275 175.293 175.510 0.098 0.000 1.047 394 N CA 0.962 54.047 53.050 0.058 0.000 0.707 394 N CB -1.896 36.619 38.487 0.047 0.000 0.937 394 N HN 0.469 nan 8.380 nan 0.000 0.545 395 T N -0.012 114.604 114.554 0.103 0.000 2.945 395 T HA 0.621 4.972 4.350 0.002 0.000 0.286 395 T C -0.547 174.251 174.700 0.163 0.000 1.025 395 T CA -0.728 61.459 62.100 0.145 0.000 1.039 395 T CB 1.073 70.009 68.868 0.114 0.000 1.068 395 T HN 0.215 nan 8.240 nan 0.000 0.497 396 L N 4.435 125.787 121.223 0.214 0.000 2.292 396 L HA 0.675 5.016 4.340 0.002 0.000 0.284 396 L C -1.097 175.844 176.870 0.119 0.000 1.065 396 L CA -0.136 54.796 54.840 0.153 0.000 0.806 396 L CB 0.951 43.021 42.059 0.018 0.000 1.175 396 L HN 0.364 nan 8.230 nan 0.000 0.431 397 V N 5.031 125.028 119.914 0.137 0.000 2.487 397 V HA 0.551 4.672 4.120 0.002 0.000 0.298 397 V C -0.377 175.850 176.094 0.222 0.000 1.028 397 V CA -0.674 61.728 62.300 0.171 0.000 0.860 397 V CB 1.615 33.536 31.823 0.164 0.000 0.991 397 V HN 0.808 nan 8.190 nan 0.000 0.427 398 E N 4.546 124.836 120.200 0.150 0.000 2.288 398 E HA 0.836 5.187 4.350 0.002 0.000 0.268 398 E C -0.964 175.592 176.600 -0.074 0.000 0.885 398 E CA -0.877 55.596 56.400 0.122 0.000 0.767 398 E CB 2.613 32.405 29.700 0.153 0.000 1.220 398 E HN 0.751 nan 8.360 nan 0.000 0.427 399 M N 0.133 119.606 119.600 -0.211 0.000 2.520 399 M HA 0.746 5.227 4.480 0.002 0.000 0.283 399 M C -1.933 174.335 176.300 -0.053 0.000 1.237 399 M CA -0.685 54.318 55.300 -0.496 0.000 0.885 399 M CB 1.395 33.240 32.600 -1.259 0.000 1.727 399 M HN 0.565 nan 8.290 nan 0.000 0.468 400 W N 0.585 121.749 121.300 -0.226 0.000 3.217 400 W HA 0.841 5.502 4.660 0.003 0.000 0.323 400 W C -1.822 174.710 176.519 0.021 0.000 1.216 400 W CA -0.504 56.777 57.345 -0.107 0.000 1.194 400 W CB 0.857 30.270 29.460 -0.079 0.000 1.397 400 W HN 1.150 nan 8.180 nan 0.000 0.537 401 Q N 1.593 121.475 119.800 0.138 0.000 2.630 401 Q HA 0.802 5.143 4.340 0.002 0.000 0.295 401 Q C -1.062 174.984 176.000 0.076 0.000 0.944 401 Q CA -1.160 54.684 55.803 0.070 0.000 0.766 401 Q CB 1.648 30.385 28.738 -0.002 0.000 1.471 401 Q HN 0.866 nan 8.270 nan 0.000 0.416 402 A N 1.107 123.835 122.820 -0.154 0.000 2.336 402 A HA 0.532 4.854 4.320 0.002 0.000 0.278 402 A C -0.114 177.492 177.584 0.037 0.000 1.371 402 A CA 0.166 51.957 52.037 -0.409 0.000 0.842 402 A CB -0.186 18.377 19.000 -0.729 0.000 1.363 402 A HN 0.882 nan 8.150 nan 0.000 0.517 403 N N -1.967 116.727 118.700 -0.010 0.000 2.566 403 N HA 0.448 5.189 4.740 0.002 0.000 0.299 403 N C 0.553 175.935 175.510 -0.214 0.000 1.277 403 N CA 0.123 53.078 53.050 -0.157 0.000 0.965 403 N CB 0.410 38.895 38.487 -0.003 0.000 1.142 403 N HN 0.605 nan 8.380 nan 0.000 0.596 404 A N -1.827 120.837 122.820 -0.261 0.000 2.216 404 A HA 0.156 4.478 4.320 0.002 0.000 0.214 404 A C 1.466 179.008 177.584 -0.071 0.000 1.160 404 A CA 1.250 53.174 52.037 -0.189 0.000 0.725 404 A CB -1.293 17.588 19.000 -0.199 0.000 0.784 404 A HN 0.825 nan 8.150 nan 0.000 0.472 405 G N -2.792 106.001 108.800 -0.012 0.000 3.228 405 G HA2 0.401 4.362 3.960 0.002 0.000 0.245 405 G HA3 0.401 4.362 3.960 0.002 0.000 0.245 405 G C 1.016 176.071 174.900 0.258 0.000 1.051 405 G CA 0.449 45.608 45.100 0.098 0.000 0.809 405 G HN 1.475 nan 8.290 nan 0.000 0.531 406 G N -0.181 108.727 108.800 0.180 0.000 2.176 406 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 406 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 406 G C 0.399 175.382 174.900 0.138 0.000 0.979 406 G CA 0.366 45.634 45.100 0.281 0.000 0.641 406 G HN 0.687 nan 8.290 nan 0.000 0.530 407 R N 0.635 121.188 120.500 0.089 0.000 2.368 407 R HA 0.665 5.006 4.340 0.002 0.000 0.302 407 R C -0.097 176.118 176.300 -0.142 0.000 1.002 407 R CA -0.752 55.390 56.100 0.069 0.000 0.929 407 R CB 0.279 30.643 30.300 0.107 0.000 1.073 407 R HN 0.407 nan 8.270 nan 0.000 0.464 408 H N 1.590 120.653 119.070 -0.012 0.000 2.472 408 H HA 0.347 4.903 4.556 0.002 0.000 0.335 408 H C -0.198 175.147 175.328 0.028 0.000 1.136 408 H CA -0.502 55.546 56.048 0.001 0.000 1.264 408 H CB 1.193 30.933 29.762 -0.038 0.000 1.486 408 H HN 0.340 nan 8.280 nan 0.000 0.517 409 R N 3.319 123.875 120.500 0.093 0.000 2.891 409 R HA 0.107 4.448 4.340 0.002 0.000 0.248 409 R C -1.042 175.319 176.300 0.102 0.000 1.439 409 R CA -0.101 56.017 56.100 0.030 0.000 1.288 409 R CB -0.526 29.692 30.300 -0.137 0.000 1.212 409 R HN 0.663 nan 8.270 nan 0.000 0.605 410 H N 1.653 120.741 119.070 0.029 0.000 3.038 410 H HA 0.138 4.695 4.556 0.002 0.000 0.362 410 H C -0.285 175.048 175.328 0.009 0.000 1.167 410 H CA -0.666 55.385 56.048 0.006 0.000 1.197 410 H CB 1.679 31.437 29.762 -0.006 0.000 1.840 410 H HN 0.238 nan 8.280 nan 0.000 0.540 411 K N 1.867 122.298 120.400 0.052 0.000 2.211 411 K HA -0.064 4.257 4.320 0.002 0.000 0.204 411 K C 1.165 177.903 176.600 0.231 0.000 1.047 411 K CA 1.826 58.187 56.287 0.123 0.000 0.935 411 K CB 0.092 32.601 32.500 0.014 0.000 0.728 411 K HN 0.547 nan 8.250 nan 0.000 0.452 412 N N 0.225 119.185 118.700 0.433 0.000 2.422 412 N HA -0.072 4.669 4.740 0.002 0.000 0.181 412 N C -0.200 175.342 175.510 0.054 0.000 1.080 412 N CA -0.021 53.111 53.050 0.137 0.000 0.893 412 N CB 0.245 38.742 38.487 0.018 0.000 0.973 412 N HN 0.041 nan 8.380 nan 0.000 0.456 413 D N 1.319 121.768 120.400 0.082 0.000 2.383 413 D HA 0.056 4.697 4.640 0.002 0.000 0.245 413 D C 0.402 176.772 176.300 0.116 0.000 1.263 413 D CA -0.075 53.970 54.000 0.075 0.000 0.936 413 D CB 0.379 41.245 40.800 0.109 0.000 1.053 413 D HN -0.017 nan 8.370 nan 0.000 0.507 414 R N 2.909 123.476 120.500 0.112 0.000 2.334 414 R HA -0.006 4.335 4.340 0.002 0.000 0.220 414 R C 0.176 176.573 176.300 0.161 0.000 0.917 414 R CA -0.483 55.683 56.100 0.110 0.000 1.073 414 R CB -1.023 29.325 30.300 0.080 0.000 1.056 414 R HN 0.447 nan 8.270 nan 0.000 0.506 415 Y N 2.595 122.920 120.300 0.042 0.000 2.702 415 Y HA -0.119 4.432 4.550 0.002 0.000 0.336 415 Y C 1.684 177.617 175.900 0.054 0.000 1.235 415 Y CA -0.227 57.905 58.100 0.052 0.000 1.492 415 Y CB 0.671 39.172 38.460 0.068 0.000 1.308 415 Y HN 0.022 nan 8.280 nan 0.000 0.589 416 L N 3.086 124.066 121.223 -0.405 0.000 2.456 416 L HA 0.205 4.546 4.340 0.002 0.000 0.224 416 L C 1.016 177.586 176.870 -0.499 0.000 1.148 416 L CA 0.501 55.099 54.840 -0.402 0.000 0.825 416 L CB -1.093 40.828 42.059 -0.231 0.000 0.937 416 L HN 0.617 nan 8.230 nan 0.000 0.450 417 A N 2.293 124.609 122.820 -0.839 0.000 2.409 417 A HA 0.497 4.819 4.320 0.002 0.000 0.262 417 A C -2.029 175.462 177.584 -0.155 0.000 1.113 417 A CA -1.162 50.640 52.037 -0.392 0.000 0.790 417 A CB -0.307 18.576 19.000 -0.195 0.000 1.046 417 A HN 0.126 nan 8.150 nan 0.000 0.496 418 P HA 0.283 nan 4.420 nan 0.000 0.276 418 P C -0.413 176.887 177.300 0.000 0.000 1.252 418 P CA -0.333 62.747 63.100 -0.033 0.000 0.802 418 P CB 0.700 32.384 31.700 -0.027 0.000 1.035 419 L N 1.110 122.342 121.223 0.015 0.000 2.452 419 L HA 0.167 4.508 4.340 0.002 0.000 0.267 419 L C 1.080 177.970 176.870 0.033 0.000 1.188 419 L CA 0.258 55.114 54.840 0.028 0.000 0.821 419 L CB -0.028 42.050 42.059 0.033 0.000 1.102 419 L HN 0.388 nan 8.230 nan 0.000 0.470 420 D N 3.239 123.667 120.400 0.047 0.000 2.392 420 D HA 0.193 4.834 4.640 0.002 0.000 0.228 420 D C -1.725 174.632 176.300 0.096 0.000 1.074 420 D CA -2.089 51.948 54.000 0.062 0.000 0.838 420 D CB 1.742 42.578 40.800 0.060 0.000 1.067 420 D HN 0.203 nan 8.370 nan 0.000 0.511 421 P HA -0.069 nan 4.420 nan 0.000 0.228 421 P C 0.011 177.494 177.300 0.306 0.000 1.151 421 P CA 0.635 63.852 63.100 0.195 0.000 0.770 421 P CB 0.352 32.135 31.700 0.139 0.000 0.786 422 N N -1.552 117.303 118.700 0.257 0.000 2.214 422 N HA 0.175 4.916 4.740 0.002 0.000 0.214 422 N C -0.718 175.023 175.510 0.386 0.000 1.132 422 N CA -0.244 53.004 53.050 0.329 0.000 0.856 422 N CB 0.044 38.650 38.487 0.198 0.000 1.020 422 N HN 0.084 nan 8.380 nan 0.000 0.509 423 F N -0.588 119.351 119.950 -0.020 0.000 2.499 423 F HA 0.510 5.038 4.527 0.002 0.000 0.333 423 F C 1.072 176.403 175.800 -0.783 0.000 1.138 423 F CA -0.885 56.968 58.000 -0.244 0.000 0.945 423 F CB 1.307 40.215 39.000 -0.153 0.000 1.181 423 F HN -0.057 nan 8.300 nan 0.000 0.435 424 G N 2.033 110.014 108.800 -1.365 0.000 2.437 424 G HA2 0.333 4.294 3.960 0.002 0.000 0.212 424 G HA3 0.333 4.294 3.960 0.002 0.000 0.212 424 G C 1.099 175.361 174.900 -1.063 0.000 1.174 424 G CA 0.466 44.725 45.100 -1.402 0.000 0.811 424 G HN 1.585 nan 8.290 nan 0.000 0.537 425 G N -1.862 106.149 108.800 -1.315 0.000 2.175 425 G HA2 -0.070 3.891 3.960 0.002 0.000 0.182 425 G HA3 -0.070 3.891 3.960 0.002 0.000 0.182 425 G C -0.147 174.587 174.900 -0.277 0.000 1.003 425 G CA 0.070 44.708 45.100 -0.769 0.000 0.666 425 G HN 0.905 nan 8.290 nan 0.000 0.506 426 V N -0.121 119.664 119.914 -0.215 0.000 2.823 426 V HA 0.964 5.085 4.120 0.002 0.000 0.312 426 V C 0.608 176.701 176.094 -0.002 0.000 1.072 426 V CA 0.072 62.346 62.300 -0.043 0.000 0.937 426 V CB 1.849 33.664 31.823 -0.014 0.000 1.013 426 V HN 1.082 nan 8.190 nan 0.000 0.430 427 G N 2.829 111.640 108.800 0.019 0.000 2.708 427 G HA2 0.908 4.869 3.960 0.002 0.000 0.289 427 G HA3 0.908 4.869 3.960 0.002 0.000 0.289 427 G C -1.317 173.748 174.900 0.274 0.000 1.416 427 G CA -0.817 44.392 45.100 0.182 0.000 0.829 427 G HN 0.914 nan 8.290 nan 0.000 0.480 431 T N -0.764 113.797 114.554 0.012 0.000 2.813 431 T HA 0.525 4.876 4.350 0.002 0.000 0.297 431 T C 0.091 174.812 174.700 0.035 0.000 1.036 431 T CA -0.039 62.098 62.100 0.062 0.000 1.044 431 T CB 0.737 69.659 68.868 0.089 0.000 0.993 431 T HN 0.658 nan 8.240 nan 0.000 0.535 432 D N -0.036 120.404 120.400 0.068 0.000 2.496 432 D HA 0.245 4.886 4.640 0.002 0.000 0.283 432 D C 1.405 177.742 176.300 0.061 0.000 1.214 432 D CA -0.620 53.416 54.000 0.060 0.000 1.089 432 D CB -0.322 40.526 40.800 0.081 0.000 1.141 432 D HN 0.402 nan 8.370 nan 0.000 0.580 433 S N -1.375 114.362 115.700 0.063 0.000 2.442 433 S HA -0.112 4.359 4.470 0.002 0.000 0.236 433 S C 0.754 175.389 174.600 0.059 0.000 1.007 433 S CA 0.957 59.189 58.200 0.053 0.000 0.965 433 S CB -0.243 62.987 63.200 0.050 0.000 0.773 433 S HN 0.477 nan 8.310 nan 0.000 0.504 434 D N -0.028 120.430 120.400 0.097 0.000 2.395 434 D HA 0.282 4.923 4.640 0.002 0.000 0.213 434 D C 1.257 177.492 176.300 -0.108 0.000 1.110 434 D CA 0.473 54.520 54.000 0.078 0.000 0.835 434 D CB 0.665 41.629 40.800 0.273 0.000 0.965 434 D HN 0.469 nan 8.370 nan 0.000 0.505 435 G N 0.856 109.603 108.800 -0.087 0.000 2.157 435 G HA2 -0.287 3.674 3.960 0.002 0.000 0.248 435 G HA3 -0.287 3.674 3.960 0.002 0.000 0.248 435 G C -0.044 174.687 174.900 -0.281 0.000 0.979 435 G CA -0.195 44.797 45.100 -0.182 0.000 0.650 435 G HN 0.296 nan 8.290 nan 0.000 0.529 436 Y N 0.278 120.608 120.300 0.049 0.000 2.304 436 Y HA 0.587 5.138 4.550 0.001 0.000 0.328 436 Y C 0.715 176.652 175.900 0.063 0.000 1.123 436 Y CA -0.419 57.695 58.100 0.024 0.000 1.218 436 Y CB 0.685 39.123 38.460 -0.037 0.000 1.207 436 Y HN 0.410 nan 8.280 nan 0.000 0.495 437 Y N -0.490 119.910 120.300 0.166 0.000 2.602 437 Y HA 0.858 5.409 4.550 0.001 0.000 0.342 437 Y C -0.713 175.206 175.900 0.032 0.000 1.029 437 Y CA -1.430 56.696 58.100 0.042 0.000 1.080 437 Y CB 1.864 40.366 38.460 0.069 0.000 1.284 437 Y HN 0.480 nan 8.280 nan 0.000 0.485 438 S N 1.290 116.935 115.700 -0.092 0.000 2.537 438 S HA 0.760 5.231 4.470 0.002 0.000 0.271 438 S C -1.942 172.485 174.600 -0.288 0.000 1.148 438 S CA -0.741 57.380 58.200 -0.132 0.000 0.868 438 S CB 0.894 64.064 63.200 -0.050 0.000 1.115 438 S HN 0.673 nan 8.310 nan 0.000 0.461 439 F N 0.800 120.921 119.950 0.285 0.000 2.588 439 F HA 0.683 5.211 4.527 0.001 0.000 0.314 439 F C 0.387 176.277 175.800 0.150 0.000 1.069 439 F CA -0.853 57.285 58.000 0.230 0.000 0.931 439 F CB 2.270 41.419 39.000 0.249 0.000 1.260 439 F HN 0.653 nan 8.300 nan 0.000 0.465 440 R N 1.067 121.733 120.500 0.278 0.000 2.445 440 R HA 0.716 5.057 4.340 0.002 0.000 0.308 440 R C -0.925 175.500 176.300 0.208 0.000 0.961 440 R CA -0.137 56.078 56.100 0.191 0.000 0.862 440 R CB 1.933 32.290 30.300 0.095 0.000 1.144 440 R HN 0.846 nan 8.270 nan 0.000 0.447 441 T N 2.846 117.509 114.554 0.182 0.000 2.648 441 T HA 0.498 4.849 4.350 0.002 0.000 0.304 441 T C -1.528 173.209 174.700 0.061 0.000 1.312 441 T CA -0.672 61.533 62.100 0.175 0.000 1.023 441 T CB 0.799 69.787 68.868 0.199 0.000 1.612 441 T HN 0.515 nan 8.240 nan 0.000 0.487 442 I N 0.040 120.570 120.570 -0.067 0.000 2.530 442 I HA 0.665 4.836 4.170 0.002 0.000 0.297 442 I C -0.159 175.815 176.117 -0.237 0.000 1.011 442 I CA -1.045 60.123 61.300 -0.220 0.000 1.107 442 I CB 1.483 39.227 38.000 -0.425 0.000 1.285 442 I HN 0.517 nan 8.210 nan 0.000 0.436 443 K N 6.386 126.633 120.400 -0.255 0.000 2.436 443 K HA 0.262 4.583 4.320 0.002 0.000 0.282 443 K C -2.202 174.191 176.600 -0.345 0.000 1.044 443 K CA -1.280 54.774 56.287 -0.388 0.000 1.028 443 K CB 0.434 32.625 32.500 -0.516 0.000 0.919 443 K HN 0.487 nan 8.250 nan 0.000 0.474 444 P HA 0.069 nan 4.420 nan 0.000 0.272 444 P C -0.272 176.930 177.300 -0.162 0.000 1.223 444 P CA -0.332 62.646 63.100 -0.202 0.000 0.784 444 P CB 0.989 32.599 31.700 -0.149 0.000 0.923 445 G N 1.348 110.109 108.800 -0.065 0.000 2.491 445 G HA2 0.583 4.544 3.960 0.002 0.000 0.327 445 G HA3 0.583 4.544 3.960 0.002 0.000 0.327 445 G C -2.670 172.302 174.900 0.119 0.000 1.189 445 G CA -1.661 43.444 45.100 0.008 0.000 0.956 445 G HN 0.339 nan 8.290 nan 0.000 0.491 446 P HA 0.318 nan 4.420 nan 0.000 0.277 446 P C -1.441 176.028 177.300 0.282 0.000 1.240 446 P CA -0.087 63.097 63.100 0.141 0.000 0.798 446 P CB 0.764 32.559 31.700 0.157 0.000 0.979 447 Y N -1.318 119.111 120.300 0.215 0.000 2.615 447 Y HA 0.785 5.336 4.550 0.002 0.000 0.341 447 Y C -2.996 172.766 175.900 -0.230 0.000 1.089 447 Y CA -3.283 54.763 58.100 -0.090 0.000 1.049 447 Y CB 0.644 38.946 38.460 -0.263 0.000 1.296 447 Y HN 0.177 nan 8.280 nan 0.000 0.470 448 P HA 0.296 nan 4.420 nan 0.000 0.283 448 P C -1.362 175.885 177.300 -0.089 0.000 1.271 448 P CA -0.050 62.502 63.100 -0.914 0.000 0.841 448 P CB 1.796 32.581 31.700 -1.525 0.000 1.122 449 W N -0.170 120.883 121.300 -0.411 0.000 3.075 449 W HA 0.432 5.093 4.660 0.001 0.000 0.334 449 W C -0.909 175.519 176.519 -0.151 0.000 1.243 449 W CA -1.217 56.022 57.345 -0.176 0.000 1.170 449 W CB 0.340 29.777 29.460 -0.038 0.000 1.452 449 W HN 0.193 nan 8.180 nan 0.000 0.572 450 R N 2.483 122.930 120.500 -0.088 0.000 3.266 450 R HA 0.107 4.448 4.340 0.002 0.000 0.224 450 R C -0.151 175.948 176.300 -0.335 0.000 1.525 450 R CA 0.107 56.085 56.100 -0.203 0.000 1.364 450 R CB -0.059 30.202 30.300 -0.065 0.000 1.276 450 R HN 0.509 nan 8.270 nan 0.000 0.660 451 N N 0.676 118.965 118.700 -0.685 0.000 3.039 451 N HA 0.126 4.867 4.740 0.002 0.000 0.188 451 N C 0.588 175.834 175.510 -0.439 0.000 1.310 451 N CA 0.331 52.957 53.050 -0.707 0.000 1.111 451 N CB 0.163 37.713 38.487 -1.562 0.000 1.311 451 N HN 0.337 nan 8.380 nan 0.000 0.490 452 G N -0.341 108.191 108.800 -0.447 0.000 2.580 452 G HA2 0.314 4.275 3.960 0.002 0.000 0.278 452 G HA3 0.314 4.275 3.960 0.002 0.000 0.278 452 G C -1.781 172.974 174.900 -0.242 0.000 1.212 452 G CA -0.703 44.243 45.100 -0.257 0.000 0.939 452 G HN 0.350 nan 8.290 nan 0.000 0.513 453 P HA -0.007 nan 4.420 nan 0.000 0.223 453 P C 0.523 177.769 177.300 -0.090 0.000 1.151 453 P CA 0.906 63.941 63.100 -0.109 0.000 0.787 453 P CB 0.385 32.050 31.700 -0.059 0.000 0.788 454 N N 0.164 118.825 118.700 -0.064 0.000 2.679 454 N HA 0.091 4.832 4.740 0.002 0.000 0.302 454 N C -1.379 174.171 175.510 0.066 0.000 1.941 454 N CA -0.216 52.860 53.050 0.044 0.000 0.875 454 N CB -0.229 38.342 38.487 0.140 0.000 1.278 454 N HN -0.248 nan 8.380 nan 0.000 0.490 455 D N 0.167 120.435 120.400 -0.220 0.000 2.181 455 D HA 0.394 5.035 4.640 0.002 0.000 0.248 455 D C -0.651 175.498 176.300 -0.252 0.000 1.020 455 D CA 0.153 54.048 54.000 -0.175 0.000 0.891 455 D CB 0.911 41.432 40.800 -0.465 0.000 1.187 455 D HN 0.226 nan 8.370 nan 0.000 0.443 456 W N 1.567 122.976 121.300 0.181 0.000 2.830 456 W HA 0.300 4.961 4.660 0.002 0.000 0.335 456 W C 0.127 176.707 176.519 0.101 0.000 1.043 456 W CA -0.857 56.581 57.345 0.155 0.000 1.239 456 W CB 1.170 30.646 29.460 0.028 0.000 1.378 456 W HN -0.100 nan 8.180 nan 0.000 0.456 457 R N 3.035 123.491 120.500 -0.074 0.000 2.438 457 R HA 0.289 4.630 4.340 0.002 0.000 0.287 457 R C -2.215 174.023 176.300 -0.104 0.000 1.077 457 R CA -1.661 54.258 56.100 -0.302 0.000 1.034 457 R CB 0.152 29.990 30.300 -0.769 0.000 0.993 457 R HN 0.089 nan 8.270 nan 0.000 0.459 458 P HA -0.012 nan 4.420 nan 0.000 0.271 458 P C -0.582 176.840 177.300 0.203 0.000 1.233 458 P CA -0.140 63.019 63.100 0.099 0.000 0.789 458 P CB 0.444 32.209 31.700 0.109 0.000 0.951 459 A N 2.170 125.086 122.820 0.161 0.000 2.546 459 A HA 0.314 4.635 4.320 0.002 0.000 0.243 459 A C 0.365 178.065 177.584 0.194 0.000 1.063 459 A CA 0.597 52.709 52.037 0.124 0.000 0.757 459 A CB -0.800 18.236 19.000 0.060 0.000 0.991 459 A HN 0.770 nan 8.150 nan 0.000 0.503 460 H N -0.223 118.891 119.070 0.074 0.000 2.990 460 H HA 0.727 5.284 4.556 0.002 0.000 0.336 460 H C -1.843 173.359 175.328 -0.210 0.000 1.306 460 H CA -1.226 54.700 56.048 -0.204 0.000 1.118 460 H CB 1.095 30.561 29.762 -0.492 0.000 1.856 460 H HN 0.461 nan 8.280 nan 0.000 0.538 461 I N 1.688 121.984 120.570 -0.456 0.000 2.582 461 I HA 0.183 4.354 4.170 0.002 0.000 0.292 461 I C -0.212 175.642 176.117 -0.438 0.000 1.066 461 I CA -0.730 60.355 61.300 -0.359 0.000 1.053 461 I CB 2.261 40.145 38.000 -0.194 0.000 1.241 461 I HN 0.472 nan 8.210 nan 0.000 0.421 462 H N 5.237 123.931 119.070 -0.627 0.000 2.610 462 H HA 0.347 4.904 4.556 0.002 0.000 0.336 462 H C -1.197 173.635 175.328 -0.826 0.000 1.087 462 H CA 0.410 55.919 56.048 -0.900 0.000 1.405 462 H CB 1.210 29.789 29.762 -1.972 0.000 1.460 462 H HN 0.251 nan 8.280 nan 0.000 0.538 463 F N -0.071 119.623 119.950 -0.428 0.000 2.563 463 F HA 0.428 4.957 4.527 0.003 0.000 0.316 463 F C 0.611 176.385 175.800 -0.043 0.000 1.076 463 F CA -0.649 57.224 58.000 -0.212 0.000 0.921 463 F CB 2.335 41.291 39.000 -0.072 0.000 1.209 463 F HN 0.532 nan 8.300 nan 0.000 0.462 464 G N 2.993 111.937 108.800 0.240 0.000 2.530 464 G HA2 0.692 4.653 3.960 0.002 0.000 0.316 464 G HA3 0.692 4.653 3.960 0.002 0.000 0.316 464 G C -1.703 173.317 174.900 0.201 0.000 1.298 464 G CA -0.508 44.748 45.100 0.260 0.000 0.948 464 G HN 0.417 nan 8.290 nan 0.000 0.486 465 I N 1.665 122.333 120.570 0.162 0.000 2.436 465 I HA 0.249 4.421 4.170 0.002 0.000 0.289 465 I C 1.293 177.477 176.117 0.113 0.000 1.010 465 I CA -0.590 60.786 61.300 0.127 0.000 1.098 465 I CB 2.253 40.309 38.000 0.092 0.000 1.266 465 I HN 0.568 nan 8.210 nan 0.000 0.434 466 S N 3.938 119.715 115.700 0.128 0.000 2.362 466 S HA 0.351 4.822 4.470 0.002 0.000 0.221 466 S C 1.212 175.873 174.600 0.102 0.000 1.032 466 S CA 0.458 58.747 58.200 0.148 0.000 0.973 466 S CB -0.604 62.763 63.200 0.278 0.000 0.849 466 S HN 1.322 nan 8.310 nan 0.000 0.465 467 G N 2.206 111.069 108.800 0.105 0.000 2.645 467 G HA2 -0.181 3.780 3.960 0.002 0.000 0.239 467 G HA3 -0.181 3.780 3.960 0.002 0.000 0.239 467 G C -2.049 172.893 174.900 0.070 0.000 1.331 467 G CA -0.102 45.043 45.100 0.076 0.000 0.890 467 G HN 0.423 nan 8.290 nan 0.000 0.572 468 P HA 0.178 nan 4.420 nan 0.000 0.240 468 P C 0.725 178.026 177.300 0.003 0.000 1.190 468 P CA 1.682 64.825 63.100 0.073 0.000 0.781 468 P CB 0.247 32.058 31.700 0.184 0.000 0.931 469 S N -0.783 114.844 115.700 -0.122 0.000 2.776 469 S HA 0.412 4.883 4.470 0.002 0.000 0.292 469 S C 0.848 175.350 174.600 -0.163 0.000 1.187 469 S CA -0.728 57.366 58.200 -0.177 0.000 0.834 469 S CB 0.198 63.205 63.200 -0.322 0.000 1.199 469 S HN -0.034 nan 8.310 nan 0.000 0.514 470 I N -1.491 118.999 120.570 -0.133 0.000 3.251 470 I HA 0.395 4.566 4.170 0.002 0.000 0.277 470 I C 1.947 177.985 176.117 -0.131 0.000 1.268 470 I CA 0.508 61.757 61.300 -0.086 0.000 1.449 470 I CB -0.479 37.495 38.000 -0.043 0.000 1.083 470 I HN 0.632 nan 8.210 nan 0.000 0.464 471 A N 1.802 124.472 122.820 -0.250 0.000 2.067 471 A HA -0.071 4.250 4.320 0.002 0.000 0.217 471 A C 2.367 179.787 177.584 -0.273 0.000 1.156 471 A CA 1.735 53.609 52.037 -0.272 0.000 0.683 471 A CB -0.885 17.885 19.000 -0.383 0.000 0.808 471 A HN 0.593 nan 8.150 nan 0.000 0.455 472 T N -2.792 111.570 114.554 -0.320 0.000 3.044 472 T HA 0.157 4.508 4.350 0.002 0.000 0.250 472 T C 0.823 175.489 174.700 -0.057 0.000 1.081 472 T CA 0.364 62.359 62.100 -0.174 0.000 1.040 472 T CB -0.313 68.460 68.868 -0.158 0.000 0.962 472 T HN 0.267 nan 8.240 nan 0.000 0.506 473 K N 1.638 122.013 120.400 -0.041 0.000 2.489 473 K HA 0.359 4.680 4.320 0.002 0.000 0.278 473 K C -0.776 175.845 176.600 0.035 0.000 1.000 473 K CA -0.355 55.944 56.287 0.020 0.000 1.012 473 K CB 0.102 32.618 32.500 0.027 0.000 0.903 473 K HN 0.362 nan 8.250 nan 0.000 0.485 474 L N 4.903 126.168 121.223 0.070 0.000 2.434 474 L HA 0.585 4.926 4.340 0.002 0.000 0.260 474 L C -1.629 175.314 176.870 0.121 0.000 0.983 474 L CA -0.536 54.354 54.840 0.083 0.000 0.820 474 L CB 1.709 43.823 42.059 0.092 0.000 1.361 474 L HN 0.778 nan 8.230 nan 0.000 0.410 475 I N 3.222 123.871 120.570 0.132 0.000 2.436 475 I HA 0.587 4.758 4.170 0.002 0.000 0.289 475 I C -0.284 175.920 176.117 0.144 0.000 1.010 475 I CA -0.188 61.215 61.300 0.172 0.000 1.098 475 I CB 2.121 40.250 38.000 0.216 0.000 1.266 475 I HN 0.708 nan 8.210 nan 0.000 0.434 476 T N 4.590 119.220 114.554 0.128 0.000 2.654 476 T HA 0.489 4.840 4.350 0.002 0.000 0.289 476 T C -1.610 173.071 174.700 -0.031 0.000 1.062 476 T CA -0.416 61.728 62.100 0.074 0.000 1.041 476 T CB 1.988 70.914 68.868 0.097 0.000 1.417 476 T HN 0.589 nan 8.240 nan 0.000 0.510 477 Q N 1.167 120.858 119.800 -0.180 0.000 2.305 477 Q HA 0.531 4.872 4.340 0.002 0.000 0.271 477 Q C -1.392 174.202 176.000 -0.677 0.000 1.046 477 Q CA -0.647 54.859 55.803 -0.495 0.000 0.798 477 Q CB 2.758 31.094 28.738 -0.669 0.000 1.286 477 Q HN 0.656 nan 8.270 nan 0.000 0.435 478 L N 2.287 123.008 121.223 -0.837 0.000 2.312 478 L HA 0.540 4.881 4.340 0.002 0.000 0.281 478 L C -1.609 174.528 176.870 -1.222 0.000 1.070 478 L CA -0.350 53.744 54.840 -1.243 0.000 0.805 478 L CB 0.563 41.735 42.059 -1.479 0.000 1.174 478 L HN 0.602 nan 8.230 nan 0.000 0.434 479 Y N 3.022 122.948 120.300 -0.623 0.000 2.528 479 Y HA 0.477 5.028 4.550 0.002 0.000 0.335 479 Y C -0.640 174.807 175.900 -0.755 0.000 1.093 479 Y CA -0.485 57.310 58.100 -0.509 0.000 1.134 479 Y CB 1.573 39.887 38.460 -0.243 0.000 1.253 479 Y HN 0.390 nan 8.280 nan 0.000 0.478 480 F N 0.863 120.766 119.950 -0.079 0.000 2.410 480 F HA 0.199 4.727 4.527 0.002 0.000 0.349 480 F C 0.588 176.368 175.800 -0.034 0.000 1.117 480 F CA -0.879 57.011 58.000 -0.183 0.000 1.104 480 F CB 0.836 39.656 39.000 -0.300 0.000 1.122 480 F HN 0.447 nan 8.300 nan 0.000 0.483 481 E N 2.187 122.506 120.200 0.200 0.000 2.900 481 E HA -0.010 4.341 4.350 0.002 0.000 0.259 481 E C 1.265 177.962 176.600 0.161 0.000 0.918 481 E CA 1.113 57.631 56.400 0.196 0.000 0.960 481 E CB 0.139 30.000 29.700 0.267 0.000 0.908 481 E HN 0.983 nan 8.360 nan 0.000 0.511 482 G N 4.205 113.063 108.800 0.097 0.000 2.196 482 G HA2 -0.331 3.631 3.960 0.002 0.000 0.268 482 G HA3 -0.331 3.631 3.960 0.002 0.000 0.268 482 G C 0.126 175.054 174.900 0.048 0.000 0.975 482 G CA 0.378 45.516 45.100 0.063 0.000 0.648 482 G HN 0.736 nan 8.290 nan 0.000 0.538 483 D N 1.241 121.679 120.400 0.063 0.000 2.426 483 D HA 0.205 4.846 4.640 0.002 0.000 0.261 483 D C 0.007 176.309 176.300 0.003 0.000 1.245 483 D CA -1.044 52.981 54.000 0.042 0.000 0.917 483 D CB 1.058 41.908 40.800 0.083 0.000 1.123 483 D HN 0.265 nan 8.370 nan 0.000 0.508 484 P HA -0.065 nan 4.420 nan 0.000 0.239 484 P C 1.442 178.720 177.300 -0.036 0.000 1.184 484 P CA 0.388 63.472 63.100 -0.026 0.000 0.760 484 P CB 0.228 31.910 31.700 -0.031 0.000 0.884 485 L N -1.104 120.100 121.223 -0.032 0.000 2.395 485 L HA -0.005 4.336 4.340 0.002 0.000 0.218 485 L C 2.566 179.397 176.870 -0.065 0.000 1.130 485 L CA 0.477 55.301 54.840 -0.027 0.000 0.826 485 L CB -0.543 41.521 42.059 0.007 0.000 0.941 485 L HN -0.120 nan 8.230 nan 0.000 0.451 486 I N 0.882 121.391 120.570 -0.102 0.000 2.127 486 I HA -0.195 3.976 4.170 0.002 0.000 0.241 486 I C -0.329 175.674 176.117 -0.189 0.000 1.075 486 I CA 1.349 62.520 61.300 -0.214 0.000 1.334 486 I CB -1.586 36.285 38.000 -0.216 0.000 1.040 486 I HN 0.244 nan 8.210 nan 0.000 0.405 487 P HA -0.098 nan 4.420 nan 0.000 0.239 487 P C 1.406 178.663 177.300 -0.071 0.000 1.184 487 P CA 1.389 64.431 63.100 -0.096 0.000 0.760 487 P CB -0.018 31.642 31.700 -0.067 0.000 0.884 488 M N -1.826 117.738 119.600 -0.060 0.000 2.461 488 M HA 0.088 4.569 4.480 0.002 0.000 0.255 488 M C 0.593 176.889 176.300 -0.006 0.000 1.137 488 M CA -0.044 55.242 55.300 -0.023 0.000 1.086 488 M CB 0.366 32.965 32.600 -0.002 0.000 1.356 488 M HN -0.103 nan 8.290 nan 0.000 0.487 489 C N 2.130 121.406 119.300 -0.040 0.000 2.585 489 C HA 0.232 4.693 4.460 0.002 0.000 0.406 489 C C -1.255 173.728 174.990 -0.011 0.000 1.312 489 C CA -1.475 57.542 59.018 -0.002 0.000 1.924 489 C CB 0.523 28.217 27.740 -0.078 0.000 2.578 489 C HN 0.265 nan 8.230 nan 0.000 0.580 490 P HA -0.039 nan 4.420 nan 0.000 0.221 490 P C 1.408 178.696 177.300 -0.020 0.000 1.150 490 P CA 1.382 64.521 63.100 0.064 0.000 0.800 490 P CB 0.011 31.804 31.700 0.155 0.000 0.787 491 I N -1.395 119.088 120.570 -0.145 0.000 2.394 491 I HA -0.163 4.009 4.170 0.002 0.000 0.251 491 I C 1.947 177.938 176.117 -0.210 0.000 1.136 491 I CA 1.121 62.215 61.300 -0.342 0.000 1.425 491 I CB -0.321 37.326 38.000 -0.589 0.000 1.079 491 I HN -0.152 nan 8.210 nan 0.000 0.425 492 V N 0.294 120.072 119.914 -0.225 0.000 2.407 492 V HA -0.180 3.941 4.120 0.002 0.000 0.245 492 V C 2.144 178.140 176.094 -0.163 0.000 1.041 492 V CA 1.411 63.559 62.300 -0.254 0.000 1.040 492 V CB -0.542 31.035 31.823 -0.409 0.000 0.671 492 V HN 0.310 nan 8.190 nan 0.000 0.455 493 K N 0.893 121.221 120.400 -0.119 0.000 2.555 493 K HA -0.059 4.262 4.320 0.002 0.000 0.193 493 K C 2.124 178.700 176.600 -0.040 0.000 1.032 493 K CA 1.045 57.286 56.287 -0.077 0.000 1.004 493 K CB -0.121 32.348 32.500 -0.051 0.000 0.804 493 K HN 0.647 nan 8.250 nan 0.000 0.496 494 S N 0.144 115.826 115.700 -0.030 0.000 2.489 494 S HA 0.007 4.479 4.470 0.002 0.000 0.228 494 S C 0.830 175.422 174.600 -0.013 0.000 0.995 494 S CA 0.110 58.320 58.200 0.017 0.000 0.934 494 S CB -0.202 63.037 63.200 0.066 0.000 0.771 494 S HN 0.121 nan 8.310 nan 0.000 0.522 495 I N 2.038 122.567 120.570 -0.067 0.000 2.337 495 I HA 0.297 4.468 4.170 0.002 0.000 0.291 495 I C 1.392 177.434 176.117 -0.125 0.000 1.046 495 I CA -0.336 60.891 61.300 -0.123 0.000 1.324 495 I CB 1.264 39.147 38.000 -0.196 0.000 1.409 495 I HN 0.245 nan 8.210 nan 0.000 0.494 496 A N 5.640 128.398 122.820 -0.102 0.000 1.930 496 A HA -0.111 4.210 4.320 0.002 0.000 0.215 496 A C 1.122 178.644 177.584 -0.104 0.000 1.176 496 A CA 0.728 52.719 52.037 -0.077 0.000 0.632 496 A CB -0.342 18.639 19.000 -0.032 0.000 0.819 496 A HN 0.810 nan 8.150 nan 0.000 0.445 497 N N 0.460 119.061 118.700 -0.166 0.000 2.488 497 N HA 0.190 4.931 4.740 0.002 0.000 0.274 497 N C -1.793 173.580 175.510 -0.227 0.000 1.111 497 N CA -1.512 51.442 53.050 -0.160 0.000 0.974 497 N CB 1.412 39.806 38.487 -0.156 0.000 1.089 497 N HN 0.043 nan 8.380 nan 0.000 0.465 498 P HA -0.066 nan 4.420 nan 0.000 0.233 498 P C 0.080 177.294 177.300 -0.142 0.000 1.167 498 P CA 1.000 64.018 63.100 -0.136 0.000 0.770 498 P CB 0.326 31.980 31.700 -0.076 0.000 0.837 499 E N 0.443 120.567 120.200 -0.127 0.000 2.208 499 E HA -0.043 4.308 4.350 0.002 0.000 0.193 499 E C 2.204 178.679 176.600 -0.208 0.000 0.988 499 E CA 0.883 57.246 56.400 -0.061 0.000 0.828 499 E CB -0.383 29.401 29.700 0.140 0.000 0.763 499 E HN 0.206 nan 8.360 nan 0.000 0.478 500 A N 0.672 123.061 122.820 -0.718 0.000 2.015 500 A HA -0.094 4.227 4.320 0.002 0.000 0.219 500 A C 2.365 179.666 177.584 -0.472 0.000 1.163 500 A CA 0.772 52.143 52.037 -1.110 0.000 0.646 500 A CB -0.278 17.609 19.000 -1.855 0.000 0.806 500 A HN 0.114 nan 8.150 nan 0.000 0.448 501 V N -0.302 119.423 119.914 -0.316 0.000 2.453 501 V HA -0.194 3.927 4.120 0.002 0.000 0.247 501 V C 2.600 178.645 176.094 -0.083 0.000 1.048 501 V CA 1.744 63.938 62.300 -0.176 0.000 1.049 501 V CB -0.582 31.143 31.823 -0.164 0.000 0.672 501 V HN 0.492 nan 8.190 nan 0.000 0.457 502 Q N -0.231 119.529 119.800 -0.067 0.000 2.297 502 Q HA -0.239 4.103 4.340 0.002 0.000 0.208 502 Q C 2.127 178.148 176.000 0.036 0.000 0.981 502 Q CA 1.416 57.216 55.803 -0.006 0.000 0.876 502 Q CB -0.284 28.459 28.738 0.009 0.000 0.921 502 Q HN 0.674 nan 8.270 nan 0.000 0.446 503 Q N -0.534 119.288 119.800 0.036 0.000 2.444 503 Q HA 0.070 4.411 4.340 0.002 0.000 0.206 503 Q C 1.314 177.390 176.000 0.126 0.000 0.948 503 Q CA 0.066 55.914 55.803 0.076 0.000 0.946 503 Q CB 0.329 29.122 28.738 0.092 0.000 1.027 503 Q HN 0.321 nan 8.270 nan 0.000 0.513 504 L N -0.133 121.173 121.223 0.139 0.000 2.616 504 L HA 0.240 4.581 4.340 0.002 0.000 0.229 504 L C 0.257 177.216 176.870 0.148 0.000 1.110 504 L CA -0.120 54.856 54.840 0.226 0.000 0.884 504 L CB 0.519 42.702 42.059 0.206 0.000 1.115 504 L HN 0.114 nan 8.230 nan 0.000 0.481 505 I N 1.208 121.849 120.570 0.119 0.000 2.337 505 I HA 0.193 4.364 4.170 0.002 0.000 0.291 505 I C 0.748 176.899 176.117 0.057 0.000 1.046 505 I CA -0.281 61.044 61.300 0.041 0.000 1.324 505 I CB 1.236 39.268 38.000 0.054 0.000 1.409 505 I HN -0.006 nan 8.210 nan 0.000 0.494 506 A N 8.189 130.944 122.820 -0.108 0.000 2.440 506 A HA 0.364 4.685 4.320 0.002 0.000 0.251 506 A C -0.061 177.666 177.584 0.239 0.000 1.089 506 A CA -0.347 51.709 52.037 0.031 0.000 0.779 506 A CB 0.242 19.107 19.000 -0.227 0.000 1.022 506 A HN 0.664 nan 8.150 nan 0.000 0.492 507 K N 1.944 122.517 120.400 0.288 0.000 2.138 507 K HA 0.376 4.697 4.320 0.002 0.000 0.263 507 K C -0.761 175.943 176.600 0.172 0.000 0.965 507 K CA -0.920 55.516 56.287 0.248 0.000 0.868 507 K CB 1.829 34.407 32.500 0.129 0.000 1.083 507 K HN 0.559 nan 8.250 nan 0.000 0.443 508 L N 2.584 123.822 121.223 0.025 0.000 2.628 508 L HA -0.063 4.278 4.340 0.002 0.000 0.274 508 L C -0.305 176.422 176.870 -0.240 0.000 1.209 508 L CA 0.899 55.477 54.840 -0.437 0.000 0.930 508 L CB -0.167 41.768 42.059 -0.206 0.000 1.183 508 L HN 0.555 nan 8.230 nan 0.000 0.492 509 D N 5.247 125.484 120.400 -0.272 0.000 2.458 509 D HA 0.169 4.810 4.640 0.002 0.000 0.258 509 D C 0.834 177.069 176.300 -0.108 0.000 1.134 509 D CA -0.387 53.544 54.000 -0.115 0.000 0.915 509 D CB 0.701 41.469 40.800 -0.052 0.000 1.028 509 D HN 0.496 nan 8.370 nan 0.000 0.508 510 M N 1.555 121.101 119.600 -0.089 0.000 2.296 510 M HA -0.088 4.393 4.480 0.002 0.000 0.265 510 M C 1.108 177.380 176.300 -0.047 0.000 1.064 510 M CA 0.704 55.963 55.300 -0.068 0.000 1.109 510 M CB -0.561 32.007 32.600 -0.053 0.000 1.396 510 M HN 0.369 nan 8.290 nan 0.000 0.430 511 N N 0.562 119.238 118.700 -0.039 0.000 2.309 511 N HA -0.126 4.615 4.740 0.002 0.000 0.182 511 N C 1.136 176.626 175.510 -0.033 0.000 1.018 511 N CA 0.967 53.999 53.050 -0.031 0.000 0.876 511 N CB -0.413 38.059 38.487 -0.025 0.000 0.972 511 N HN 0.363 nan 8.380 nan 0.000 0.434 512 N N 0.284 118.962 118.700 -0.036 0.000 2.280 512 N HA 0.159 4.900 4.740 0.002 0.000 0.192 512 N C -0.240 175.256 175.510 -0.023 0.000 1.109 512 N CA -0.164 52.867 53.050 -0.031 0.000 0.855 512 N CB 0.292 38.763 38.487 -0.026 0.000 0.974 512 N HN 0.153 nan 8.380 nan 0.000 0.482 513 A N 0.138 122.940 122.820 -0.030 0.000 2.366 513 A HA 0.352 4.674 4.320 0.002 0.000 0.249 513 A C -0.109 177.467 177.584 -0.014 0.000 1.084 513 A CA -0.254 51.769 52.037 -0.023 0.000 0.794 513 A CB 0.192 19.169 19.000 -0.038 0.000 1.034 513 A HN 0.216 nan 8.150 nan 0.000 0.491 514 N N 1.452 120.149 118.700 -0.005 0.000 2.437 514 N HA 0.403 5.144 4.740 0.002 0.000 0.259 514 N C -2.862 172.645 175.510 -0.005 0.000 0.983 514 N CA -1.474 51.575 53.050 -0.002 0.000 0.937 514 N CB 1.094 39.585 38.487 0.006 0.000 1.122 514 N HN 0.265 nan 8.380 nan 0.000 0.499 515 P HA 0.035 nan 4.420 nan 0.000 0.262 515 P C 0.322 177.619 177.300 -0.005 0.000 1.182 515 P CA 0.296 63.392 63.100 -0.008 0.000 0.761 515 P CB 0.390 32.085 31.700 -0.008 0.000 0.795 516 M N 0.200 119.796 119.600 -0.006 0.000 2.908 516 M HA -0.232 4.249 4.480 0.002 0.000 0.191 516 M C 0.349 176.647 176.300 -0.002 0.000 0.619 516 M CA 1.411 56.709 55.300 -0.004 0.000 0.709 516 M CB -2.258 30.340 32.600 -0.003 0.000 2.554 516 M HN 0.465 nan 8.290 nan 0.000 0.356 517 D N -0.200 120.200 120.400 -0.001 0.000 2.829 517 D HA 0.248 4.889 4.640 0.002 0.000 0.250 517 D C 0.099 176.402 176.300 0.004 0.000 1.304 517 D CA 1.637 55.639 54.000 0.003 0.000 1.197 517 D CB 0.915 41.718 40.800 0.006 0.000 1.501 517 D HN 0.625 nan 8.370 nan 0.000 0.424 518 C N 0.629 119.932 119.300 0.006 0.000 3.247 518 C HA 0.675 5.136 4.460 0.002 0.000 0.375 518 C C -0.217 174.780 174.990 0.010 0.000 1.102 518 C CA -1.453 57.573 59.018 0.014 0.000 1.227 518 C CB -0.134 27.623 27.740 0.029 0.000 1.586 518 C HN 0.293 nan 8.230 nan 0.000 0.544 519 L N 2.137 123.368 121.223 0.014 0.000 2.479 519 L HA 0.758 5.099 4.340 0.002 0.000 0.249 519 L C 0.791 177.662 176.870 0.003 0.000 1.178 519 L CA 0.222 55.054 54.840 -0.013 0.000 0.811 519 L CB 0.980 43.028 42.059 -0.018 0.000 1.187 519 L HN 1.109 nan 8.230 nan 0.000 0.480 520 A N 0.150 122.916 122.820 -0.090 0.000 2.515 520 A HA 0.724 5.046 4.320 0.002 0.000 0.298 520 A C -1.859 175.599 177.584 -0.210 0.000 1.059 520 A CA -0.374 51.641 52.037 -0.036 0.000 0.698 520 A CB 1.233 20.226 19.000 -0.012 0.000 1.289 520 A HN 0.472 nan 8.150 nan 0.000 0.404 521 Y N -0.158 120.223 120.300 0.135 0.000 2.524 521 Y HA 0.744 5.295 4.550 0.001 0.000 0.344 521 Y C 0.312 176.289 175.900 0.128 0.000 1.012 521 Y CA -0.490 57.698 58.100 0.147 0.000 1.068 521 Y CB 2.189 40.775 38.460 0.209 0.000 1.249 521 Y HN 0.800 nan 8.280 nan 0.000 0.468 522 R N 2.040 122.693 120.500 0.255 0.000 2.437 522 R HA 0.581 4.922 4.340 0.002 0.000 0.310 522 R C -2.377 174.100 176.300 0.294 0.000 0.955 522 R CA -0.405 55.815 56.100 0.200 0.000 0.851 522 R CB 0.662 31.034 30.300 0.119 0.000 1.161 522 R HN 0.533 nan 8.270 nan 0.000 0.446 523 F N 4.407 124.401 119.950 0.073 0.000 2.577 523 F HA 0.452 4.980 4.527 0.001 0.000 0.344 523 F C -1.283 174.566 175.800 0.081 0.000 1.145 523 F CA -1.143 56.876 58.000 0.031 0.000 0.996 523 F CB 1.325 40.307 39.000 -0.031 0.000 1.248 523 F HN 0.581 nan 8.300 nan 0.000 0.447 524 D N 6.613 126.869 120.400 -0.240 0.000 2.175 524 D HA 0.472 5.113 4.640 0.002 0.000 0.248 524 D C -0.166 175.862 176.300 -0.454 0.000 1.047 524 D CA 0.065 53.936 54.000 -0.215 0.000 0.883 524 D CB 2.499 43.227 40.800 -0.121 0.000 1.180 524 D HN 0.411 nan 8.370 nan 0.000 0.438 525 I N 0.779 121.158 120.570 -0.318 0.000 2.603 525 I HA 0.315 4.486 4.170 0.002 0.000 0.300 525 I C -0.473 175.551 176.117 -0.154 0.000 1.017 525 I CA -1.002 60.101 61.300 -0.329 0.000 1.098 525 I CB 2.263 40.075 38.000 -0.313 0.000 1.279 525 I HN -0.083 nan 8.210 nan 0.000 0.437 526 V N 6.420 126.271 119.914 -0.106 0.000 2.407 526 V HA 0.414 4.535 4.120 0.002 0.000 0.291 526 V C -0.062 176.027 176.094 -0.009 0.000 1.018 526 V CA -0.529 61.740 62.300 -0.051 0.000 0.842 526 V CB 1.609 33.400 31.823 -0.054 0.000 0.996 526 V HN 0.476 nan 8.190 nan 0.000 0.426 527 L N 4.051 125.280 121.223 0.011 0.000 2.360 527 L HA 0.580 4.921 4.340 0.002 0.000 0.271 527 L C 0.743 177.652 176.870 0.065 0.000 1.057 527 L CA -0.868 54.001 54.840 0.048 0.000 0.803 527 L CB 1.443 43.538 42.059 0.059 0.000 1.207 527 L HN 0.599 nan 8.230 nan 0.000 0.445 528 R N 0.872 121.429 120.500 0.094 0.000 2.537 528 R HA 0.042 4.383 4.340 0.002 0.000 0.281 528 R C 0.405 176.816 176.300 0.186 0.000 0.988 528 R CA -0.027 56.146 56.100 0.122 0.000 1.077 528 R CB -0.007 30.392 30.300 0.165 0.000 0.932 528 R HN 0.801 nan 8.270 nan 0.000 0.409 529 G N 2.148 110.984 108.800 0.060 0.000 2.265 529 G HA2 -0.120 3.841 3.960 0.002 0.000 0.240 529 G HA3 -0.120 3.841 3.960 0.002 0.000 0.240 529 G C -0.464 174.595 174.900 0.265 0.000 1.270 529 G CA -0.220 44.932 45.100 0.087 0.000 0.901 529 G HN 0.574 nan 8.290 nan 0.000 0.507 530 Q N 1.083 121.052 119.800 0.282 0.000 2.325 530 Q HA 0.470 4.811 4.340 0.002 0.000 0.262 530 Q C 0.246 176.156 176.000 -0.150 0.000 0.968 530 Q CA -0.866 54.858 55.803 -0.131 0.000 0.877 530 Q CB 0.871 29.515 28.738 -0.157 0.000 1.253 530 Q HN 0.759 nan 8.270 nan 0.000 0.448 531 R N 0.610 120.956 120.500 -0.257 0.000 2.832 531 R HA 0.721 5.062 4.340 0.002 0.000 0.271 531 R C -0.565 175.549 176.300 -0.309 0.000 0.996 531 R CA -0.856 55.060 56.100 -0.307 0.000 0.977 531 R CB 0.595 30.745 30.300 -0.250 0.000 1.168 531 R HN 0.334 nan 8.270 nan 0.000 0.482 532 K N 0.639 120.877 120.400 -0.270 0.000 2.336 532 K HA 0.170 4.491 4.320 0.002 0.000 0.262 532 K C 0.326 176.764 176.600 -0.271 0.000 0.992 532 K CA 0.263 56.418 56.287 -0.220 0.000 0.927 532 K CB -0.420 31.983 32.500 -0.161 0.000 0.956 532 K HN 0.803 nan 8.250 nan 0.000 0.495 533 T N -0.289 114.143 114.554 -0.204 0.000 2.913 533 T HA 0.502 4.853 4.350 0.002 0.000 0.297 533 T C -0.025 174.585 174.700 -0.150 0.000 1.029 533 T CA -0.043 61.942 62.100 -0.192 0.000 1.104 533 T CB 0.275 69.086 68.868 -0.095 0.000 0.964 533 T HN 1.076 nan 8.240 nan 0.000 0.532 534 H N -0.557 118.462 119.070 -0.084 0.000 2.974 534 H HA 0.431 4.988 4.556 0.002 0.000 0.366 534 H C -0.359 174.933 175.328 -0.060 0.000 1.155 534 H CA -2.869 53.055 56.048 -0.207 0.000 1.186 534 H CB -0.173 29.484 29.762 -0.176 0.000 1.799 534 H HN 0.664 nan 8.280 nan 0.000 0.541 535 F N -0.942 119.083 119.950 0.125 0.000 3.100 535 F HA -0.237 4.291 4.527 0.002 0.000 0.283 535 F C -0.036 175.800 175.800 0.061 0.000 0.900 535 F CA 1.035 59.066 58.000 0.051 0.000 1.010 535 F CB -1.465 37.518 39.000 -0.028 0.000 1.029 535 F HN 0.636 nan 8.300 nan 0.000 0.637 536 E N 1.506 121.798 120.200 0.153 0.000 2.229 536 E HA 0.167 4.518 4.350 0.002 0.000 0.283 536 E C 0.573 177.219 176.600 0.076 0.000 1.030 536 E CA -0.444 56.020 56.400 0.108 0.000 0.836 536 E CB 0.400 30.142 29.700 0.070 0.000 1.068 536 E HN 0.277 nan 8.360 nan 0.000 0.401 537 N N 1.526 120.270 118.700 0.072 0.000 2.721 537 N HA -0.230 4.512 4.740 0.002 0.000 0.249 537 N C -0.373 175.173 175.510 0.060 0.000 1.072 537 N CA 0.869 53.951 53.050 0.054 0.000 0.710 537 N CB -1.983 36.526 38.487 0.037 0.000 0.993 537 N HN 0.658 nan 8.380 nan 0.000 0.547 538 C N 0.000 119.353 119.300 0.088 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.085 59.018 0.112 0.000 1.963 538 C CB 0.000 27.785 27.740 0.075 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568