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 1ykl_1_D DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRCL 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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.308 122.511 122.820 -0.002 0.000 2.331 302 A HA 0.665 4.986 4.320 0.001 0.000 0.283 302 A C 0.136 177.724 177.584 0.007 0.000 1.142 302 A CA 0.437 52.475 52.037 0.003 0.000 0.812 302 A CB 0.003 19.003 19.000 0.000 0.000 1.074 302 A HN 0.810 nan 8.150 nan 0.000 0.497 303 Q N 1.168 120.974 119.800 0.010 0.000 2.306 303 Q HA 0.525 4.865 4.340 0.001 0.000 0.265 303 Q C -0.712 175.297 176.000 0.016 0.000 1.022 303 Q CA -0.454 55.354 55.803 0.009 0.000 0.853 303 Q CB 1.124 29.863 28.738 0.001 0.000 1.327 303 Q HN 0.859 nan 8.270 nan 0.000 0.449 304 D N 0.899 121.308 120.400 0.014 0.000 2.470 304 D HA 0.166 4.806 4.640 0.001 0.000 0.226 304 D C 0.120 176.419 176.300 -0.001 0.000 1.196 304 D CA 0.205 54.217 54.000 0.019 0.000 0.979 304 D CB 0.103 40.915 40.800 0.020 0.000 1.059 304 D HN 0.637 nan 8.370 nan 0.000 0.515 305 N N 0.528 119.222 118.700 -0.011 0.000 2.118 305 N HA 0.108 4.849 4.740 0.001 0.000 0.226 305 N C -0.713 174.743 175.510 -0.090 0.000 1.305 305 N CA -0.526 52.497 53.050 -0.046 0.000 0.890 305 N CB 0.757 39.219 38.487 -0.042 0.000 1.118 305 N HN 0.002 nan 8.380 nan 0.000 0.511 306 S N 0.301 115.949 115.700 -0.087 0.000 2.503 306 S HA 0.634 5.105 4.470 0.001 0.000 0.301 306 S C -0.830 173.635 174.600 -0.225 0.000 1.087 306 S CA -0.675 57.397 58.200 -0.213 0.000 1.042 306 S CB 1.517 64.606 63.200 -0.186 0.000 1.043 306 S HN 0.082 nan 8.310 nan 0.000 0.489 307 R N 1.160 121.434 120.500 -0.377 0.000 2.803 307 R HA 0.609 4.950 4.340 0.001 0.000 0.276 307 R C -1.624 174.415 176.300 -0.435 0.000 0.978 307 R CA -0.681 55.295 56.100 -0.208 0.000 0.939 307 R CB 0.914 31.142 30.300 -0.119 0.000 1.179 307 R HN 0.541 nan 8.270 nan 0.000 0.472 308 F N -0.154 119.812 119.950 0.027 0.000 2.520 308 F HA 0.348 4.875 4.527 0.001 0.000 0.322 308 F C 0.440 176.264 175.800 0.041 0.000 1.103 308 F CA -1.051 56.975 58.000 0.044 0.000 0.926 308 F CB 1.651 40.672 39.000 0.036 0.000 1.154 308 F HN -0.012 nan 8.300 nan 0.000 0.453 309 V N 4.995 125.013 119.914 0.173 0.000 2.644 309 V HA -0.104 4.016 4.120 0.001 0.000 0.305 309 V C 0.622 176.771 176.094 0.092 0.000 1.053 309 V CA -0.147 62.206 62.300 0.087 0.000 1.186 309 V CB -0.429 31.387 31.823 -0.011 0.000 0.895 309 V HN 0.345 nan 8.190 nan 0.000 0.490 310 I N 5.501 126.113 120.570 0.070 0.000 2.993 310 I HA -0.031 4.139 4.170 0.001 0.000 0.301 310 I C 1.168 177.324 176.117 0.064 0.000 1.229 310 I CA 0.522 61.863 61.300 0.067 0.000 1.435 310 I CB -0.415 37.618 38.000 0.055 0.000 1.328 310 I HN 0.631 nan 8.210 nan 0.000 0.584 311 R N 3.036 123.584 120.500 0.081 0.000 2.582 311 R HA 0.069 4.410 4.340 0.001 0.000 0.271 311 R C -0.209 176.170 176.300 0.130 0.000 1.078 311 R CA -0.496 55.679 56.100 0.125 0.000 1.127 311 R CB 0.367 30.745 30.300 0.131 0.000 1.038 311 R HN 0.450 nan 8.270 nan 0.000 0.500 312 D N 1.768 122.272 120.400 0.172 0.000 2.456 312 D HA 0.076 4.717 4.640 0.001 0.000 0.219 312 D C 0.445 176.923 176.300 0.298 0.000 1.126 312 D CA -0.082 54.014 54.000 0.160 0.000 0.890 312 D CB 0.551 41.370 40.800 0.032 0.000 1.025 312 D HN 0.323 nan 8.370 nan 0.000 0.511 313 R N 2.198 122.833 120.500 0.225 0.000 2.339 313 R HA 0.092 4.433 4.340 0.001 0.000 0.199 313 R C 0.891 177.310 176.300 0.198 0.000 1.018 313 R CA 0.291 56.522 56.100 0.220 0.000 1.036 313 R CB 0.312 30.692 30.300 0.133 0.000 0.899 313 R HN 0.322 nan 8.270 nan 0.000 0.473 314 N N -0.777 118.040 118.700 0.195 0.000 2.254 314 N HA -0.072 4.669 4.740 0.001 0.000 0.190 314 N C 0.680 176.312 175.510 0.203 0.000 1.107 314 N CA 0.200 53.346 53.050 0.160 0.000 0.869 314 N CB 0.332 38.897 38.487 0.131 0.000 0.983 314 N HN 0.389 nan 8.380 nan 0.000 0.487 315 W N 1.488 122.789 121.300 0.002 0.000 2.525 315 W HA 0.034 4.694 4.660 -0.001 0.000 0.288 315 W C 0.500 176.948 176.519 -0.118 0.000 1.200 315 W CA 0.679 57.980 57.345 -0.074 0.000 1.349 315 W CB -0.099 29.286 29.460 -0.125 0.000 1.102 315 W HN -0.020 nan 8.180 nan 0.000 0.558 316 H N 1.281 120.443 119.070 0.155 0.000 2.597 316 H HA 0.138 4.695 4.556 0.002 0.000 0.370 316 H C -1.790 173.540 175.328 0.003 0.000 1.281 316 H CA -0.974 55.109 56.048 0.058 0.000 1.422 316 H CB 0.083 29.918 29.762 0.122 0.000 1.524 316 H HN -0.158 nan 8.280 nan 0.000 0.607 317 P HA 0.055 nan 4.420 nan 0.000 0.275 317 P C -0.073 177.290 177.300 0.105 0.000 1.227 317 P CA -0.450 62.700 63.100 0.084 0.000 0.781 317 P CB 1.094 32.846 31.700 0.088 0.000 0.906 318 K N 1.517 121.965 120.400 0.080 0.000 2.180 318 K HA 0.259 4.579 4.320 0.001 0.000 0.251 318 K C 1.528 178.170 176.600 0.071 0.000 1.014 318 K CA -0.283 56.048 56.287 0.073 0.000 0.913 318 K CB 0.126 32.660 32.500 0.057 0.000 1.008 318 K HN 0.436 nan 8.250 nan 0.000 0.490 319 A N 1.163 124.016 122.820 0.055 0.000 1.898 319 A HA -0.100 4.221 4.320 0.001 0.000 0.216 319 A C 0.788 178.391 177.584 0.033 0.000 1.181 319 A CA 0.977 53.040 52.037 0.043 0.000 0.620 319 A CB -0.152 18.865 19.000 0.029 0.000 0.819 319 A HN 0.406 nan 8.150 nan 0.000 0.442 320 L N 2.019 123.259 121.223 0.029 0.000 2.259 320 L HA 0.452 4.793 4.340 0.001 0.000 0.288 320 L C -0.365 176.525 176.870 0.034 0.000 1.051 320 L CA 0.561 55.412 54.840 0.018 0.000 0.824 320 L CB 0.694 42.760 42.059 0.012 0.000 1.206 320 L HN 0.233 nan 8.230 nan 0.000 0.429 321 T N 2.790 117.372 114.554 0.046 0.000 3.077 321 T HA 0.392 4.743 4.350 0.001 0.000 0.359 321 T C -2.129 172.617 174.700 0.076 0.000 1.108 321 T CA -1.357 60.788 62.100 0.075 0.000 1.170 321 T CB 1.029 69.974 68.868 0.129 0.000 1.045 321 T HN 0.329 nan 8.240 nan 0.000 0.505 322 P HA -0.104 nan 4.420 nan 0.000 0.216 322 P C 1.142 178.474 177.300 0.054 0.000 1.150 322 P CA 1.073 64.190 63.100 0.028 0.000 0.843 322 P CB 0.124 31.831 31.700 0.012 0.000 0.787 323 D N -2.023 118.420 120.400 0.072 0.000 2.228 323 D HA -0.182 4.459 4.640 0.001 0.000 0.203 323 D C 0.582 176.984 176.300 0.171 0.000 0.988 323 D CA 1.001 55.049 54.000 0.081 0.000 0.864 323 D CB -0.681 40.158 40.800 0.065 0.000 0.928 323 D HN 0.251 nan 8.370 nan 0.000 0.469 324 Y N 2.377 122.706 120.300 0.049 0.000 2.691 324 Y HA 0.159 4.710 4.550 0.001 0.000 0.338 324 Y C 1.068 177.014 175.900 0.077 0.000 1.148 324 Y CA -1.136 57.029 58.100 0.108 0.000 1.430 324 Y CB -0.415 38.129 38.460 0.139 0.000 1.303 324 Y HN -0.234 nan 8.280 nan 0.000 0.499 325 K N 1.355 121.822 120.400 0.111 0.000 2.127 325 K HA -0.232 4.089 4.320 0.001 0.000 0.212 325 K C 1.509 178.019 176.600 -0.149 0.000 1.050 325 K CA 2.382 58.646 56.287 -0.038 0.000 0.929 325 K CB -0.160 32.322 32.500 -0.030 0.000 0.715 325 K HN 0.530 nan 8.250 nan 0.000 0.457 326 T N 0.716 115.110 114.554 -0.267 0.000 2.915 326 T HA -0.112 4.239 4.350 0.001 0.000 0.269 326 T C 2.051 176.523 174.700 -0.381 0.000 1.071 326 T CA 1.456 63.387 62.100 -0.281 0.000 1.132 326 T CB -0.215 68.541 68.868 -0.187 0.000 0.878 326 T HN 0.422 nan 8.240 nan 0.000 0.479 327 S N 1.422 116.768 115.700 -0.590 0.000 2.447 327 S HA -0.030 4.441 4.470 0.001 0.000 0.233 327 S C 1.989 176.495 174.600 -0.156 0.000 1.006 327 S CA 0.357 58.348 58.200 -0.349 0.000 0.957 327 S CB -0.819 62.215 63.200 -0.277 0.000 0.773 327 S HN 0.522 nan 8.310 nan 0.000 0.507 328 I N 2.146 122.639 120.570 -0.128 0.000 2.087 328 I HA -0.245 3.926 4.170 0.001 0.000 0.240 328 I C 2.920 179.005 176.117 -0.053 0.000 1.054 328 I CA 1.805 63.063 61.300 -0.069 0.000 1.311 328 I CB -0.610 37.357 38.000 -0.055 0.000 1.024 328 I HN 0.506 nan 8.210 nan 0.000 0.402 329 A N -0.129 122.657 122.820 -0.057 0.000 2.238 329 A HA 0.095 4.416 4.320 0.001 0.000 0.210 329 A C 1.856 179.416 177.584 -0.040 0.000 1.179 329 A CA 0.217 52.230 52.037 -0.041 0.000 0.827 329 A CB -0.189 18.790 19.000 -0.036 0.000 0.856 329 A HN 0.326 nan 8.150 nan 0.000 0.488 330 R N 0.623 121.089 120.500 -0.058 0.000 2.609 330 R HA 0.175 4.516 4.340 0.001 0.000 0.326 330 R C -0.611 175.670 176.300 -0.032 0.000 1.090 330 R CA 0.373 56.446 56.100 -0.044 0.000 1.072 330 R CB 0.334 30.604 30.300 -0.051 0.000 1.330 330 R HN 0.480 nan 8.270 nan 0.000 0.572 331 S N -0.093 115.590 115.700 -0.027 0.000 2.526 331 S HA 0.597 5.068 4.470 0.001 0.000 0.293 331 S C -2.543 172.054 174.600 -0.006 0.000 1.092 331 S CA -1.717 56.476 58.200 -0.012 0.000 0.980 331 S CB 2.221 65.414 63.200 -0.011 0.000 1.048 331 S HN -0.130 nan 8.310 nan 0.000 0.483 332 P HA 0.428 nan 4.420 nan 0.000 0.273 332 P C 0.249 177.551 177.300 0.004 0.000 1.250 332 P CA -0.635 62.467 63.100 0.003 0.000 0.793 332 P CB 0.559 32.263 31.700 0.007 0.000 1.011 333 R N -0.984 119.518 120.500 0.004 0.000 2.316 333 R HA 0.179 4.520 4.340 0.001 0.000 0.201 333 R C 0.634 176.939 176.300 0.007 0.000 0.888 333 R CA 0.402 56.505 56.100 0.005 0.000 1.041 333 R CB 0.040 30.341 30.300 0.002 0.000 1.115 333 R HN 0.538 nan 8.270 nan 0.000 0.559 334 Q N 0.407 120.212 119.800 0.007 0.000 2.256 334 Q HA 0.486 4.827 4.340 0.001 0.000 0.232 334 Q C -0.240 175.767 176.000 0.012 0.000 0.965 334 Q CA -0.382 55.426 55.803 0.009 0.000 0.908 334 Q CB 1.130 29.873 28.738 0.008 0.000 1.209 334 Q HN 0.065 nan 8.270 nan 0.000 0.489 335 A N 1.271 124.099 122.820 0.013 0.000 2.386 335 A HA 0.375 4.696 4.320 0.001 0.000 0.248 335 A C 0.027 177.620 177.584 0.016 0.000 1.082 335 A CA -0.432 51.615 52.037 0.016 0.000 0.789 335 A CB 0.119 19.129 19.000 0.016 0.000 1.025 335 A HN 0.630 nan 8.150 nan 0.000 0.490 336 L N 1.531 122.765 121.223 0.018 0.000 2.426 336 L HA 0.214 4.555 4.340 0.001 0.000 0.271 336 L C -0.290 176.590 176.870 0.017 0.000 1.169 336 L CA -0.466 54.385 54.840 0.017 0.000 0.836 336 L CB 0.752 42.822 42.059 0.019 0.000 1.112 336 L HN 0.391 nan 8.230 nan 0.000 0.465 337 V N 2.273 122.196 119.914 0.016 0.000 2.385 337 V HA 0.117 4.238 4.120 0.001 0.000 0.269 337 V C 0.509 176.614 176.094 0.019 0.000 1.043 337 V CA -0.289 62.021 62.300 0.017 0.000 0.906 337 V CB 1.256 33.088 31.823 0.015 0.000 0.995 337 V HN 0.789 nan 8.190 nan 0.000 0.467 338 S N 6.347 122.060 115.700 0.021 0.000 2.549 338 S HA 0.565 5.036 4.470 0.001 0.000 0.279 338 S C -0.116 174.499 174.600 0.025 0.000 1.321 338 S CA -0.166 58.048 58.200 0.025 0.000 1.054 338 S CB 0.131 63.347 63.200 0.027 0.000 0.899 338 S HN 0.627 nan 8.310 nan 0.000 0.497 339 I N 0.750 121.336 120.570 0.027 0.000 2.769 339 I HA 0.599 4.770 4.170 0.001 0.000 0.298 339 I C -2.640 173.497 176.117 0.033 0.000 1.128 339 I CA -2.735 58.582 61.300 0.027 0.000 1.031 339 I CB 0.690 38.704 38.000 0.023 0.000 1.235 339 I HN 0.310 nan 8.210 nan 0.000 0.423 340 P HA 0.186 nan 4.420 nan 0.000 0.270 340 P C -1.073 176.255 177.300 0.046 0.000 1.227 340 P CA -0.244 62.881 63.100 0.041 0.000 0.788 340 P CB 0.395 32.117 31.700 0.038 0.000 0.926 341 Q N 0.081 119.916 119.800 0.058 0.000 2.259 341 Q HA 0.509 4.850 4.340 0.001 0.000 0.246 341 Q C 0.203 176.237 176.000 0.057 0.000 0.920 341 Q CA -0.407 55.437 55.803 0.068 0.000 0.895 341 Q CB 1.296 30.097 28.738 0.106 0.000 1.220 341 Q HN 0.620 nan 8.270 nan 0.000 0.439 342 S N 0.535 116.267 115.700 0.053 0.000 2.811 342 S HA 0.374 4.845 4.470 0.001 0.000 0.311 342 S C 0.593 175.222 174.600 0.048 0.000 1.152 342 S CA -0.840 57.386 58.200 0.042 0.000 0.864 342 S CB 0.481 63.700 63.200 0.032 0.000 1.226 342 S HN 0.769 nan 8.310 nan 0.000 0.541 343 I N 1.312 121.904 120.570 0.037 0.000 2.530 343 I HA -0.125 4.045 4.170 0.001 0.000 0.257 343 I C 2.038 178.172 176.117 0.030 0.000 1.179 343 I CA 1.317 62.638 61.300 0.035 0.000 1.440 343 I CB -0.302 37.712 38.000 0.024 0.000 1.087 343 I HN 0.719 nan 8.210 nan 0.000 0.440 344 S N 0.435 116.149 115.700 0.023 0.000 2.368 344 S HA -0.166 4.305 4.470 0.001 0.000 0.224 344 S C 1.697 176.303 174.600 0.010 0.000 1.029 344 S CA 1.469 59.677 58.200 0.014 0.000 0.988 344 S CB -0.081 63.127 63.200 0.012 0.000 0.838 344 S HN 0.487 nan 8.310 nan 0.000 0.462 345 E N 0.372 120.583 120.200 0.018 0.000 2.190 345 E HA 0.004 4.355 4.350 0.001 0.000 0.191 345 E C 2.015 178.612 176.600 -0.004 0.000 0.978 345 E CA 1.164 57.568 56.400 0.005 0.000 0.839 345 E CB -0.170 29.544 29.700 0.023 0.000 0.787 345 E HN 0.600 nan 8.360 nan 0.000 0.473 346 T N -1.734 112.860 114.554 0.066 0.000 3.144 346 T HA 0.119 4.470 4.350 0.001 0.000 0.249 346 T C 0.640 175.426 174.700 0.143 0.000 1.089 346 T CA 0.097 62.300 62.100 0.172 0.000 0.989 346 T CB -0.388 68.660 68.868 0.299 0.000 0.992 346 T HN 0.099 nan 8.240 nan 0.000 0.540 347 T N -2.124 112.458 114.554 0.047 0.000 2.910 347 T HA 0.833 5.184 4.350 0.001 0.000 0.287 347 T C -0.053 174.640 174.700 -0.012 0.000 1.050 347 T CA -0.548 61.573 62.100 0.035 0.000 1.011 347 T CB 1.993 70.875 68.868 0.024 0.000 1.195 347 T HN 0.517 nan 8.240 nan 0.000 0.540 348 G N 0.281 109.066 108.800 -0.023 0.000 2.495 348 G HA2 0.639 4.600 3.960 0.001 0.000 0.294 348 G HA3 0.639 4.600 3.960 0.001 0.000 0.294 348 G C -3.164 171.683 174.900 -0.088 0.000 1.397 348 G CA -1.054 44.021 45.100 -0.042 0.000 0.790 348 G HN 0.797 nan 8.290 nan 0.000 0.486 349 P HA 0.211 nan 4.420 nan 0.000 0.275 349 P C -0.939 176.102 177.300 -0.433 0.000 1.227 349 P CA -0.456 62.424 63.100 -0.367 0.000 0.781 349 P CB 1.161 32.493 31.700 -0.612 0.000 0.906 350 N N 2.245 120.697 118.700 -0.413 0.000 2.425 350 N HA 0.144 4.885 4.740 0.001 0.000 0.268 350 N C -0.481 174.812 175.510 -0.362 0.000 0.991 350 N CA -0.403 52.491 53.050 -0.261 0.000 0.931 350 N CB 0.326 38.731 38.487 -0.136 0.000 1.130 350 N HN 0.219 nan 8.380 nan 0.000 0.493 351 F N 1.676 121.638 119.950 0.020 0.000 2.663 351 F HA 0.183 4.710 4.527 0.001 0.000 0.299 351 F C 2.042 177.882 175.800 0.065 0.000 1.143 351 F CA -0.338 57.693 58.000 0.052 0.000 1.387 351 F CB 0.325 39.397 39.000 0.119 0.000 1.019 351 F HN 0.445 nan 8.300 nan 0.000 0.523 352 S N -0.836 114.883 115.700 0.033 0.000 2.419 352 S HA -0.202 4.269 4.470 0.001 0.000 0.233 352 S C 1.327 175.870 174.600 -0.094 0.000 1.016 352 S CA 1.362 59.509 58.200 -0.088 0.000 0.974 352 S CB -0.424 62.538 63.200 -0.397 0.000 0.786 352 S HN 0.594 nan 8.310 nan 0.000 0.492 353 H N -0.759 118.399 119.070 0.147 0.000 2.586 353 H HA 0.349 4.906 4.556 0.002 0.000 0.273 353 H C 0.099 175.458 175.328 0.052 0.000 0.997 353 H CA -0.643 55.462 56.048 0.094 0.000 1.177 353 H CB 0.228 30.018 29.762 0.047 0.000 1.471 353 H HN 0.155 nan 8.280 nan 0.000 0.538 354 L N 1.936 123.226 121.223 0.112 0.000 2.525 354 L HA 0.118 4.459 4.340 0.001 0.000 0.278 354 L C 0.931 177.621 176.870 -0.301 0.000 1.218 354 L CA 0.174 54.948 54.840 -0.110 0.000 0.878 354 L CB 0.521 42.451 42.059 -0.215 0.000 1.127 354 L HN 0.185 nan 8.230 nan 0.000 0.492 355 G N 5.156 113.822 108.800 -0.224 0.000 2.396 355 G HA2 0.289 4.250 3.960 0.001 0.000 0.292 355 G HA3 0.289 4.250 3.960 0.001 0.000 0.292 355 G C -0.690 174.072 174.900 -0.230 0.000 1.106 355 G CA -0.403 44.608 45.100 -0.149 0.000 1.055 355 G HN 0.433 nan 8.290 nan 0.000 0.424 356 F N 1.885 121.867 119.950 0.053 0.000 2.404 356 F HA 0.488 5.016 4.527 0.002 0.000 0.345 356 F C 1.277 177.098 175.800 0.034 0.000 1.110 356 F CA -0.341 57.689 58.000 0.050 0.000 1.130 356 F CB 1.529 40.562 39.000 0.056 0.000 1.129 356 F HN 0.547 nan 8.300 nan 0.000 0.500 357 G N 0.832 109.741 108.800 0.182 0.000 2.651 357 G HA2 0.373 4.333 3.960 0.001 0.000 0.260 357 G HA3 0.373 4.333 3.960 0.001 0.000 0.260 357 G C 0.745 175.702 174.900 0.095 0.000 1.216 357 G CA -0.118 45.034 45.100 0.086 0.000 0.913 357 G HN 0.863 nan 8.290 nan 0.000 0.535 358 A N -0.964 121.815 122.820 -0.067 0.000 2.016 358 A HA 0.060 4.381 4.320 0.001 0.000 0.217 358 A C 1.509 179.023 177.584 -0.117 0.000 1.162 358 A CA 1.023 52.969 52.037 -0.151 0.000 0.662 358 A CB -0.210 18.575 19.000 -0.359 0.000 0.812 358 A HN 0.578 nan 8.150 nan 0.000 0.450 359 H N -0.275 118.876 119.070 0.134 0.000 2.488 359 H HA 0.167 4.724 4.556 0.001 0.000 0.294 359 H C 0.205 175.581 175.328 0.079 0.000 1.088 359 H CA -0.347 55.730 56.048 0.048 0.000 1.086 359 H CB -0.036 29.739 29.762 0.022 0.000 1.569 359 H HN 0.383 nan 8.280 nan 0.000 0.548 360 D N 0.188 120.762 120.400 0.290 0.000 2.149 360 D HA -0.146 4.495 4.640 0.001 0.000 0.198 360 D C 1.786 178.298 176.300 0.352 0.000 0.990 360 D CA 1.369 55.555 54.000 0.309 0.000 0.839 360 D CB -0.050 40.971 40.800 0.368 0.000 0.948 360 D HN 0.760 nan 8.370 nan 0.000 0.460 361 H N -2.382 116.842 119.070 0.257 0.000 2.551 361 H HA 0.240 4.797 4.556 0.001 0.000 0.271 361 H C -0.190 175.357 175.328 0.366 0.000 0.984 361 H CA -0.293 55.972 56.048 0.362 0.000 1.164 361 H CB 0.315 30.144 29.762 0.111 0.000 1.437 361 H HN -0.198 nan 8.280 nan 0.000 0.550 362 D N 1.032 121.245 120.400 -0.312 0.000 2.454 362 D HA 0.087 4.728 4.640 0.001 0.000 0.225 362 D C 0.350 176.653 176.300 0.004 0.000 1.081 362 D CA -0.539 53.358 54.000 -0.171 0.000 0.864 362 D CB 1.192 41.820 40.800 -0.287 0.000 1.040 362 D HN 0.218 nan 8.370 nan 0.000 0.517 363 L N 3.569 124.839 121.223 0.079 0.000 2.478 363 L HA 0.021 4.361 4.340 0.001 0.000 0.223 363 L C 1.984 178.939 176.870 0.142 0.000 1.140 363 L CA 0.392 55.278 54.840 0.077 0.000 0.842 363 L CB -0.113 42.007 42.059 0.101 0.000 0.953 363 L HN 0.431 nan 8.230 nan 0.000 0.452 364 L N -1.214 120.086 121.223 0.128 0.000 2.291 364 L HA -0.053 4.288 4.340 0.001 0.000 0.214 364 L C 1.773 178.682 176.870 0.064 0.000 1.120 364 L CA 1.633 56.548 54.840 0.126 0.000 0.799 364 L CB -0.266 41.837 42.059 0.073 0.000 0.925 364 L HN 0.217 nan 8.230 nan 0.000 0.446 365 L N -1.137 120.080 121.223 -0.009 0.000 2.781 365 L HA 0.136 4.477 4.340 0.001 0.000 0.245 365 L C 1.374 178.247 176.870 0.005 0.000 1.118 365 L CA 0.068 54.863 54.840 -0.075 0.000 0.918 365 L CB -0.141 41.712 42.059 -0.342 0.000 1.246 365 L HN 0.294 nan 8.230 nan 0.000 0.526 366 N N -0.184 118.562 118.700 0.077 0.000 2.461 366 N HA -0.138 4.603 4.740 0.001 0.000 0.188 366 N C 1.167 176.757 175.510 0.134 0.000 1.134 366 N CA 0.638 53.767 53.050 0.130 0.000 0.878 366 N CB -0.046 38.526 38.487 0.140 0.000 0.972 366 N HN 0.308 nan 8.380 nan 0.000 0.456 367 F N 0.916 120.846 119.950 -0.034 0.000 2.532 367 F HA 0.331 4.859 4.527 0.002 0.000 0.278 367 F C 0.192 175.986 175.800 -0.011 0.000 0.975 367 F CA -0.278 57.693 58.000 -0.048 0.000 1.292 367 F CB -0.138 38.795 39.000 -0.112 0.000 1.112 367 F HN 0.062 nan 8.300 nan 0.000 0.703 368 N N 1.961 120.743 118.700 0.137 0.000 3.137 368 N HA -0.271 4.470 4.740 0.001 0.000 0.296 368 N C -1.047 174.418 175.510 -0.074 0.000 1.626 368 N CA 0.794 53.870 53.050 0.043 0.000 2.020 368 N CB -0.182 38.320 38.487 0.025 0.000 0.850 368 N HN 0.483 nan 8.380 nan 0.000 0.652 369 N N 2.393 121.095 118.700 0.003 0.000 2.598 369 N HA 0.186 4.926 4.740 0.001 0.000 0.295 369 N C 0.002 175.526 175.510 0.023 0.000 1.729 369 N CA 0.464 53.508 53.050 -0.009 0.000 0.877 369 N CB 0.746 39.232 38.487 -0.002 0.000 1.405 369 N HN 0.833 nan 8.380 nan 0.000 0.491 370 G N 0.235 109.046 108.800 0.019 0.000 2.341 370 G HA2 -0.022 3.939 3.960 0.001 0.000 0.278 370 G HA3 -0.022 3.939 3.960 0.001 0.000 0.278 370 G C 0.149 175.069 174.900 0.033 0.000 1.111 370 G CA -0.046 45.066 45.100 0.020 0.000 0.982 370 G HN 0.685 nan 8.290 nan 0.000 0.502 371 G N -1.402 107.426 108.800 0.045 0.000 2.466 371 G HA2 0.628 4.589 3.960 0.001 0.000 0.291 371 G HA3 0.628 4.589 3.960 0.001 0.000 0.291 371 G C -1.448 173.492 174.900 0.066 0.000 1.460 371 G CA -0.845 44.286 45.100 0.052 0.000 0.791 371 G HN 0.808 nan 8.290 nan 0.000 0.505 372 L N 1.056 122.313 121.223 0.056 0.000 2.343 372 L HA 0.621 4.962 4.340 0.001 0.000 0.275 372 L C -1.900 175.013 176.870 0.071 0.000 1.056 372 L CA -2.091 52.785 54.840 0.059 0.000 0.804 372 L CB 1.224 43.303 42.059 0.034 0.000 1.203 372 L HN 0.277 nan 8.230 nan 0.000 0.440 373 P HA 0.310 nan 4.420 nan 0.000 0.274 373 P C -0.687 176.606 177.300 -0.011 0.000 1.237 373 P CA -0.303 62.839 63.100 0.069 0.000 0.793 373 P CB 0.635 32.397 31.700 0.103 0.000 0.977 374 I N 1.093 121.635 120.570 -0.046 0.000 2.396 374 I HA 0.618 4.789 4.170 0.001 0.000 0.292 374 I C 0.969 177.013 176.117 -0.122 0.000 0.999 374 I CA 0.761 62.023 61.300 -0.063 0.000 1.310 374 I CB 0.600 38.573 38.000 -0.045 0.000 1.404 374 I HN 0.548 nan 8.210 nan 0.000 0.496 375 G N 4.349 113.086 108.800 -0.105 0.000 2.368 375 G HA2 0.035 3.995 3.960 0.001 0.000 0.302 375 G HA3 0.035 3.995 3.960 0.001 0.000 0.302 375 G C -1.465 173.375 174.900 -0.099 0.000 1.329 375 G CA -1.019 44.001 45.100 -0.132 0.000 0.935 375 G HN 0.527 nan 8.290 nan 0.000 0.590 376 E N 0.788 120.927 120.200 -0.102 0.000 2.220 376 E HA 0.293 4.643 4.350 0.001 0.000 0.272 376 E C 0.308 176.885 176.600 -0.039 0.000 1.099 376 E CA -0.053 56.311 56.400 -0.061 0.000 0.907 376 E CB 0.719 30.380 29.700 -0.065 0.000 1.022 376 E HN 0.371 nan 8.360 nan 0.000 0.428 377 R N 3.271 123.767 120.500 -0.007 0.000 2.401 377 R HA 0.314 4.655 4.340 0.001 0.000 0.299 377 R C 0.232 176.571 176.300 0.064 0.000 1.064 377 R CA 0.152 56.267 56.100 0.025 0.000 1.000 377 R CB -0.001 30.316 30.300 0.028 0.000 0.973 377 R HN 0.534 nan 8.270 nan 0.000 0.438 378 I N -1.288 119.343 120.570 0.102 0.000 2.913 378 I HA 0.492 4.663 4.170 0.001 0.000 0.302 378 I C -1.040 175.199 176.117 0.204 0.000 1.246 378 I CA -1.418 59.986 61.300 0.174 0.000 1.010 378 I CB 1.780 39.937 38.000 0.262 0.000 1.259 378 I HN 0.209 nan 8.210 nan 0.000 0.434 379 I N 4.439 125.141 120.570 0.221 0.000 2.392 379 I HA 0.469 4.640 4.170 0.001 0.000 0.295 379 I C -0.173 176.132 176.117 0.312 0.000 0.985 379 I CA -1.169 60.266 61.300 0.226 0.000 1.221 379 I CB 1.739 39.829 38.000 0.150 0.000 1.366 379 I HN 0.371 nan 8.210 nan 0.000 0.467 380 V N 6.039 126.172 119.914 0.365 0.000 2.349 380 V HA 0.771 4.892 4.120 0.001 0.000 0.284 380 V C 0.179 176.499 176.094 0.377 0.000 1.014 380 V CA -0.419 62.145 62.300 0.439 0.000 0.826 380 V CB 1.200 33.344 31.823 0.535 0.000 1.009 380 V HN 0.908 nan 8.190 nan 0.000 0.431 381 A N 3.741 126.667 122.820 0.177 0.000 2.435 381 A HA 1.088 5.408 4.320 0.001 0.000 0.296 381 A C 0.092 177.519 177.584 -0.262 0.000 1.147 381 A CA -0.102 51.847 52.037 -0.147 0.000 0.775 381 A CB 2.199 21.146 19.000 -0.088 0.000 1.340 381 A HN 1.310 nan 8.150 nan 0.000 0.427 382 G N -0.588 107.852 108.800 -0.600 0.000 2.342 382 G HA2 0.528 4.489 3.960 0.001 0.000 0.297 382 G HA3 0.528 4.489 3.960 0.001 0.000 0.297 382 G C -1.531 173.286 174.900 -0.138 0.000 1.313 382 G CA -0.675 44.319 45.100 -0.176 0.000 0.830 382 G HN 0.812 nan 8.290 nan 0.000 0.506 383 R N -0.674 119.779 120.500 -0.078 0.000 2.740 383 R HA 0.700 5.041 4.340 0.001 0.000 0.282 383 R C -1.251 174.995 176.300 -0.090 0.000 0.969 383 R CA -0.591 55.325 56.100 -0.306 0.000 0.918 383 R CB 2.222 32.150 30.300 -0.621 0.000 1.175 383 R HN 0.379 nan 8.270 nan 0.000 0.464 384 V N 5.299 125.175 119.914 -0.062 0.000 2.370 384 V HA 0.363 4.483 4.120 0.001 0.000 0.279 384 V C 0.126 176.177 176.094 -0.071 0.000 1.029 384 V CA -0.451 61.828 62.300 -0.035 0.000 0.870 384 V CB 1.161 32.993 31.823 0.015 0.000 0.984 384 V HN 0.615 nan 8.190 nan 0.000 0.451 385 V N 1.686 121.562 119.914 -0.063 0.000 3.155 385 V HA 0.858 4.978 4.120 0.001 0.000 0.313 385 V C -0.590 175.502 176.094 -0.004 0.000 1.162 385 V CA -0.841 61.436 62.300 -0.039 0.000 1.048 385 V CB 2.229 34.020 31.823 -0.054 0.000 1.092 385 V HN 0.771 nan 8.190 nan 0.000 0.447 386 D N -0.241 120.177 120.400 0.031 0.000 2.549 386 D HA 0.285 4.926 4.640 0.001 0.000 0.270 386 D C 0.772 177.071 176.300 -0.001 0.000 1.181 386 D CA -0.454 53.578 54.000 0.053 0.000 1.070 386 D CB 1.093 41.971 40.800 0.131 0.000 1.154 386 D HN 0.592 nan 8.370 nan 0.000 0.602 387 Q N -1.357 118.401 119.800 -0.070 0.000 2.291 387 Q HA -0.145 4.196 4.340 0.001 0.000 0.206 387 Q C 0.976 176.816 176.000 -0.267 0.000 0.976 387 Q CA 1.207 56.886 55.803 -0.207 0.000 0.875 387 Q CB -0.290 28.262 28.738 -0.311 0.000 0.927 387 Q HN 0.535 nan 8.270 nan 0.000 0.450 388 Y N -0.872 119.411 120.300 -0.029 0.000 2.490 388 Y HA 0.126 4.677 4.550 0.002 0.000 0.281 388 Y C 1.534 177.416 175.900 -0.030 0.000 1.174 388 Y CA 0.351 58.432 58.100 -0.031 0.000 1.295 388 Y CB 0.478 38.919 38.460 -0.031 0.000 1.062 388 Y HN 0.203 nan 8.280 nan 0.000 0.522 389 G N 0.949 109.789 108.800 0.067 0.000 2.162 389 G HA2 -0.363 3.598 3.960 0.001 0.000 0.260 389 G HA3 -0.363 3.598 3.960 0.001 0.000 0.260 389 G C 0.252 175.176 174.900 0.040 0.000 0.976 389 G CA 0.273 45.395 45.100 0.036 0.000 0.655 389 G HN 0.405 nan 8.290 nan 0.000 0.533 390 K N 1.347 121.789 120.400 0.070 0.000 2.258 390 K HA 0.555 4.876 4.320 0.001 0.000 0.284 390 K C -2.189 174.421 176.600 0.017 0.000 1.051 390 K CA -1.968 54.344 56.287 0.042 0.000 0.923 390 K CB 1.188 33.721 32.500 0.054 0.000 1.046 390 K HN 0.050 nan 8.250 nan 0.000 0.474 391 P HA -0.054 nan 4.420 nan 0.000 0.268 391 P C -0.918 176.376 177.300 -0.010 0.000 1.205 391 P CA -0.356 62.720 63.100 -0.040 0.000 0.771 391 P CB 0.726 32.387 31.700 -0.065 0.000 0.858 392 V N 5.338 125.244 119.914 -0.013 0.000 2.259 392 V HA 0.250 4.371 4.120 0.001 0.000 0.267 392 V C -1.620 174.485 176.094 0.019 0.000 1.051 392 V CA -1.515 60.798 62.300 0.022 0.000 0.830 392 V CB 0.591 32.438 31.823 0.040 0.000 1.080 392 V HN 0.610 nan 8.190 nan 0.000 0.467 393 P HA 0.292 nan 4.420 nan 0.000 0.278 393 P C -0.266 177.057 177.300 0.038 0.000 1.258 393 P CA -0.448 62.666 63.100 0.024 0.000 0.811 393 P CB 0.620 32.332 31.700 0.020 0.000 1.063 394 N N -2.484 116.238 118.700 0.037 0.000 2.705 394 N HA -0.146 4.595 4.740 0.001 0.000 0.255 394 N C -0.440 175.123 175.510 0.089 0.000 1.008 394 N CA 0.838 53.918 53.050 0.049 0.000 0.742 394 N CB -1.727 36.781 38.487 0.036 0.000 0.906 394 N HN 0.445 nan 8.380 nan 0.000 0.541 395 T N 0.297 114.906 114.554 0.091 0.000 2.888 395 T HA 0.532 4.883 4.350 0.001 0.000 0.284 395 T C -0.541 174.238 174.700 0.132 0.000 1.017 395 T CA -0.734 61.444 62.100 0.129 0.000 1.022 395 T CB 1.077 70.005 68.868 0.101 0.000 1.013 395 T HN 0.217 nan 8.240 nan 0.000 0.465 396 L N 6.059 127.387 121.223 0.174 0.000 2.313 396 L HA 0.530 4.871 4.340 0.001 0.000 0.282 396 L C -0.860 176.055 176.870 0.075 0.000 1.092 396 L CA 0.133 55.029 54.840 0.093 0.000 0.831 396 L CB 0.322 42.311 42.059 -0.116 0.000 1.159 396 L HN 0.374 nan 8.230 nan 0.000 0.442 397 V N 5.152 125.123 119.914 0.095 0.000 2.459 397 V HA 0.563 4.684 4.120 0.001 0.000 0.295 397 V C -0.176 176.038 176.094 0.199 0.000 1.029 397 V CA -0.773 61.607 62.300 0.133 0.000 0.874 397 V CB 1.571 33.434 31.823 0.068 0.000 0.985 397 V HN 0.762 nan 8.190 nan 0.000 0.438 398 E N 4.318 124.600 120.200 0.137 0.000 2.317 398 E HA 0.806 5.157 4.350 0.001 0.000 0.270 398 E C -1.118 175.432 176.600 -0.083 0.000 0.885 398 E CA -0.867 55.593 56.400 0.100 0.000 0.760 398 E CB 2.593 32.374 29.700 0.135 0.000 1.227 398 E HN 0.749 nan 8.360 nan 0.000 0.434 399 M N 0.053 119.507 119.600 -0.242 0.000 2.622 399 M HA 0.751 5.232 4.480 0.001 0.000 0.276 399 M C -1.805 174.434 176.300 -0.102 0.000 1.265 399 M CA -0.775 54.205 55.300 -0.534 0.000 0.850 399 M CB 1.247 33.038 32.600 -1.348 0.000 1.720 399 M HN 0.578 nan 8.290 nan 0.000 0.465 400 W N -0.081 121.055 121.300 -0.272 0.000 3.137 400 W HA 0.848 5.509 4.660 0.002 0.000 0.324 400 W C -2.021 174.474 176.519 -0.039 0.000 1.253 400 W CA -0.499 56.756 57.345 -0.149 0.000 1.183 400 W CB 0.972 30.361 29.460 -0.118 0.000 1.424 400 W HN 1.155 nan 8.180 nan 0.000 0.566 401 Q N 1.402 121.251 119.800 0.082 0.000 2.702 401 Q HA 0.693 5.034 4.340 0.001 0.000 0.289 401 Q C -0.976 175.115 176.000 0.150 0.000 0.923 401 Q CA -1.087 54.738 55.803 0.038 0.000 0.787 401 Q CB 1.333 30.060 28.738 -0.018 0.000 1.476 401 Q HN 0.972 nan 8.270 nan 0.000 0.402 402 A N 1.408 124.280 122.820 0.088 0.000 2.281 402 A HA 0.403 4.724 4.320 0.001 0.000 0.271 402 A C 0.050 177.715 177.584 0.135 0.000 1.196 402 A CA 0.428 52.533 52.037 0.114 0.000 0.807 402 A CB -0.281 18.771 19.000 0.087 0.000 1.138 402 A HN 0.882 nan 8.150 nan 0.000 0.506 403 N N -1.584 117.139 118.700 0.039 0.000 2.593 403 N HA 0.456 5.197 4.740 0.001 0.000 0.304 403 N C 0.813 176.175 175.510 -0.245 0.000 1.296 403 N CA 0.204 53.109 53.050 -0.242 0.000 0.950 403 N CB 0.040 38.450 38.487 -0.128 0.000 1.127 403 N HN 0.596 nan 8.380 nan 0.000 0.587 404 A N -1.394 121.254 122.820 -0.287 0.000 2.019 404 A HA 0.094 4.415 4.320 0.001 0.000 0.219 404 A C 1.762 179.305 177.584 -0.069 0.000 1.164 404 A CA 1.591 53.513 52.037 -0.193 0.000 0.644 404 A CB -1.425 17.467 19.000 -0.180 0.000 0.805 404 A HN 0.801 nan 8.150 nan 0.000 0.449 405 G N -2.356 106.436 108.800 -0.014 0.000 3.042 405 G HA2 0.380 4.341 3.960 0.001 0.000 0.212 405 G HA3 0.380 4.341 3.960 0.001 0.000 0.212 405 G C 1.092 176.130 174.900 0.230 0.000 1.166 405 G CA 0.471 45.620 45.100 0.082 0.000 0.767 405 G HN 1.575 nan 8.290 nan 0.000 0.546 406 G N -0.321 108.589 108.800 0.183 0.000 2.157 406 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 406 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 406 G C 0.469 175.484 174.900 0.192 0.000 0.979 406 G CA 0.258 45.526 45.100 0.281 0.000 0.650 406 G HN 0.686 nan 8.290 nan 0.000 0.529 407 R N 0.226 120.818 120.500 0.153 0.000 2.298 407 R HA 0.605 4.946 4.340 0.001 0.000 0.310 407 R C 0.306 176.608 176.300 0.002 0.000 1.068 407 R CA -0.254 55.892 56.100 0.077 0.000 0.957 407 R CB 0.058 30.398 30.300 0.067 0.000 1.003 407 R HN 0.235 nan 8.270 nan 0.000 0.454 408 C N 4.602 123.860 119.300 -0.070 0.000 2.463 408 C HA 0.371 4.832 4.460 0.001 0.000 0.380 408 C C 0.734 175.734 174.990 0.017 0.000 1.264 408 C CA -0.554 58.449 59.018 -0.024 0.000 2.161 408 C CB 0.182 27.890 27.740 -0.053 0.000 2.515 408 C HN 0.838 nan 8.230 nan 0.000 0.565 409 R N 3.420 123.928 120.500 0.015 0.000 3.710 409 R HA 0.132 4.473 4.340 0.001 0.000 0.201 409 R C -0.378 175.962 176.300 0.067 0.000 1.641 409 R CA 0.257 56.350 56.100 -0.013 0.000 1.390 409 R CB -0.627 29.593 30.300 -0.133 0.000 1.341 409 R HN 0.813 nan 8.270 nan 0.000 0.728 410 H N 1.438 120.482 119.070 -0.042 0.000 2.856 410 H HA 0.142 4.699 4.556 0.002 0.000 0.355 410 H C -0.006 175.306 175.328 -0.025 0.000 1.079 410 H CA -0.669 55.355 56.048 -0.039 0.000 1.240 410 H CB 1.559 31.292 29.762 -0.047 0.000 1.701 410 H HN 0.200 nan 8.280 nan 0.000 0.527 411 K N 2.394 122.849 120.400 0.092 0.000 2.144 411 K HA -0.205 4.116 4.320 0.001 0.000 0.209 411 K C 1.351 178.056 176.600 0.174 0.000 1.047 411 K CA 2.194 58.538 56.287 0.094 0.000 0.927 411 K CB 0.005 32.511 32.500 0.010 0.000 0.716 411 K HN 0.595 nan 8.250 nan 0.000 0.454 412 N N 0.271 119.194 118.700 0.373 0.000 2.520 412 N HA -0.103 4.638 4.740 0.001 0.000 0.185 412 N C -0.267 175.275 175.510 0.053 0.000 1.068 412 N CA 0.084 53.237 53.050 0.172 0.000 0.911 412 N CB 0.121 38.671 38.487 0.104 0.000 0.961 412 N HN 0.151 nan 8.380 nan 0.000 0.446 413 D N 0.289 120.721 120.400 0.054 0.000 2.317 413 D HA 0.144 4.785 4.640 0.001 0.000 0.234 413 D C 0.215 176.540 176.300 0.041 0.000 1.112 413 D CA -0.363 53.637 54.000 0.000 0.000 0.840 413 D CB 0.613 41.373 40.800 -0.066 0.000 1.078 413 D HN -0.115 nan 8.370 nan 0.000 0.486 414 R N 3.244 123.778 120.500 0.057 0.000 2.509 414 R HA 0.067 4.407 4.340 0.001 0.000 0.300 414 R C -0.122 176.248 176.300 0.117 0.000 0.985 414 R CA -0.601 55.541 56.100 0.069 0.000 1.092 414 R CB -1.055 29.279 30.300 0.055 0.000 1.237 414 R HN 0.467 nan 8.270 nan 0.000 0.546 415 Y N 2.479 122.762 120.300 -0.028 0.000 2.578 415 Y HA -0.083 4.468 4.550 0.002 0.000 0.339 415 Y C 1.653 177.555 175.900 0.003 0.000 1.231 415 Y CA -0.367 57.725 58.100 -0.014 0.000 1.461 415 Y CB 0.765 39.207 38.460 -0.031 0.000 1.323 415 Y HN 0.076 nan 8.280 nan 0.000 0.590 416 L N 2.792 123.726 121.223 -0.481 0.000 2.465 416 L HA 0.293 4.634 4.340 0.001 0.000 0.224 416 L C 1.025 177.600 176.870 -0.491 0.000 1.145 416 L CA 0.497 55.086 54.840 -0.418 0.000 0.834 416 L CB -0.947 40.967 42.059 -0.242 0.000 0.944 416 L HN 0.622 nan 8.230 nan 0.000 0.451 417 A N 2.219 124.535 122.820 -0.840 0.000 2.488 417 A HA 0.425 4.746 4.320 0.001 0.000 0.249 417 A C -1.993 175.489 177.584 -0.169 0.000 1.083 417 A CA -1.078 50.734 52.037 -0.375 0.000 0.768 417 A CB -0.569 18.318 19.000 -0.188 0.000 1.017 417 A HN 0.187 nan 8.150 nan 0.000 0.496 418 P HA 0.196 nan 4.420 nan 0.000 0.272 418 P C -0.418 176.870 177.300 -0.019 0.000 1.240 418 P CA -0.168 62.902 63.100 -0.049 0.000 0.791 418 P CB 0.518 32.197 31.700 -0.035 0.000 0.978 419 L N 1.300 122.520 121.223 -0.004 0.000 2.417 419 L HA 0.189 4.529 4.340 0.001 0.000 0.268 419 L C 1.070 177.951 176.870 0.018 0.000 1.158 419 L CA -0.025 54.821 54.840 0.009 0.000 0.819 419 L CB 0.090 42.156 42.059 0.011 0.000 1.112 419 L HN 0.372 nan 8.230 nan 0.000 0.458 420 D N 4.394 124.813 120.400 0.031 0.000 2.274 420 D HA 0.169 4.810 4.640 0.001 0.000 0.239 420 D C -1.648 174.701 176.300 0.082 0.000 1.104 420 D CA -1.945 52.085 54.000 0.051 0.000 0.840 420 D CB 1.851 42.682 40.800 0.051 0.000 1.100 420 D HN 0.240 nan 8.370 nan 0.000 0.477 421 P HA -0.057 nan 4.420 nan 0.000 0.226 421 P C 0.050 177.538 177.300 0.314 0.000 1.153 421 P CA 0.718 63.937 63.100 0.198 0.000 0.777 421 P CB 0.378 32.161 31.700 0.139 0.000 0.794 422 N N -1.695 117.159 118.700 0.255 0.000 2.230 422 N HA 0.137 4.878 4.740 0.001 0.000 0.202 422 N C -0.405 175.328 175.510 0.372 0.000 1.119 422 N CA -0.239 53.010 53.050 0.332 0.000 0.851 422 N CB -0.013 38.596 38.487 0.204 0.000 0.990 422 N HN 0.097 nan 8.380 nan 0.000 0.497 423 F N -0.415 119.503 119.950 -0.055 0.000 2.482 423 F HA 0.560 5.088 4.527 0.001 0.000 0.331 423 F C 1.075 176.432 175.800 -0.739 0.000 1.115 423 F CA -0.810 57.052 58.000 -0.231 0.000 0.955 423 F CB 1.479 40.386 39.000 -0.155 0.000 1.136 423 F HN -0.082 nan 8.300 nan 0.000 0.452 424 G N 1.730 109.689 108.800 -1.402 0.000 2.662 424 G HA2 0.371 4.332 3.960 0.001 0.000 0.207 424 G HA3 0.371 4.332 3.960 0.001 0.000 0.207 424 G C 0.885 175.229 174.900 -0.926 0.000 1.154 424 G CA 0.257 44.633 45.100 -1.207 0.000 0.837 424 G HN 1.547 nan 8.290 nan 0.000 0.580 425 G N -1.243 106.889 108.800 -1.114 0.000 2.141 425 G HA2 0.011 3.971 3.960 0.001 0.000 0.164 425 G HA3 0.011 3.971 3.960 0.001 0.000 0.164 425 G C -0.241 174.527 174.900 -0.220 0.000 1.009 425 G CA -0.043 44.681 45.100 -0.627 0.000 0.677 425 G HN 1.088 nan 8.290 nan 0.000 0.508 426 V N -0.395 119.410 119.914 -0.183 0.000 2.656 426 V HA 0.970 5.090 4.120 0.001 0.000 0.307 426 V C 0.617 176.680 176.094 -0.052 0.000 1.051 426 V CA -0.154 62.114 62.300 -0.052 0.000 0.893 426 V CB 1.737 33.550 31.823 -0.017 0.000 0.999 426 V HN 1.072 nan 8.190 nan 0.000 0.426 427 G N 3.297 112.053 108.800 -0.074 0.000 2.642 427 G HA2 0.865 4.825 3.960 0.001 0.000 0.293 427 G HA3 0.865 4.825 3.960 0.001 0.000 0.293 427 G C -1.307 173.712 174.900 0.199 0.000 1.341 427 G CA -1.092 44.038 45.100 0.050 0.000 0.916 427 G HN 0.826 nan 8.290 nan 0.000 0.474 428 R N -1.377 119.382 120.500 0.432 0.000 2.651 428 R HA 0.739 5.080 4.340 0.001 0.000 0.278 428 R C -1.316 175.221 176.300 0.396 0.000 1.010 428 R CA -0.728 55.629 56.100 0.428 0.000 0.896 428 R CB 1.448 31.946 30.300 0.330 0.000 1.211 428 R HN 0.675 nan 8.270 nan 0.000 0.456 429 C N 2.838 122.261 119.300 0.204 0.000 2.888 429 C HA 0.686 5.147 4.460 0.001 0.000 0.308 429 C C -1.276 173.609 174.990 -0.175 0.000 1.213 429 C CA -0.840 58.089 59.018 -0.148 0.000 1.461 429 C CB 1.608 29.139 27.740 -0.350 0.000 1.934 429 C HN 0.929 nan 8.230 nan 0.000 0.474 430 L N 4.944 125.950 121.223 -0.363 0.000 2.282 430 L HA 0.608 4.949 4.340 0.001 0.000 0.288 430 L C 0.907 177.715 176.870 -0.104 0.000 1.033 430 L CA 0.486 55.202 54.840 -0.207 0.000 0.807 430 L CB 1.786 43.639 42.059 -0.343 0.000 1.209 430 L HN 0.955 nan 8.230 nan 0.000 0.423 431 T N 0.497 115.052 114.554 0.001 0.000 2.932 431 T HA 0.237 4.588 4.350 0.001 0.000 0.312 431 T C 0.070 174.780 174.700 0.016 0.000 1.071 431 T CA -0.537 61.588 62.100 0.042 0.000 1.128 431 T CB 0.367 69.278 68.868 0.072 0.000 0.984 431 T HN 0.701 nan 8.240 nan 0.000 0.549 432 D N 1.189 121.612 120.400 0.038 0.000 2.447 432 D HA 0.183 4.824 4.640 0.001 0.000 0.265 432 D C 1.334 177.661 176.300 0.045 0.000 1.250 432 D CA -0.706 53.316 54.000 0.037 0.000 1.046 432 D CB -0.115 40.721 40.800 0.059 0.000 1.095 432 D HN 0.433 nan 8.370 nan 0.000 0.555 433 S N -1.027 114.701 115.700 0.047 0.000 2.440 433 S HA -0.148 4.323 4.470 0.001 0.000 0.240 433 S C 0.598 175.226 174.600 0.046 0.000 1.014 433 S CA 1.152 59.377 58.200 0.042 0.000 0.980 433 S CB -0.304 62.919 63.200 0.039 0.000 0.775 433 S HN 0.533 nan 8.310 nan 0.000 0.499 434 D N 0.367 120.817 120.400 0.083 0.000 2.463 434 D HA 0.308 4.949 4.640 0.001 0.000 0.224 434 D C 1.081 177.299 176.300 -0.136 0.000 1.174 434 D CA 0.344 54.374 54.000 0.049 0.000 0.829 434 D CB 0.442 41.377 40.800 0.226 0.000 0.993 434 D HN 0.468 nan 8.370 nan 0.000 0.497 435 G N 1.170 109.912 108.800 -0.097 0.000 2.147 435 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 435 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 435 G C -0.136 174.607 174.900 -0.262 0.000 1.005 435 G CA -0.093 44.906 45.100 -0.168 0.000 0.713 435 G HN 0.331 nan 8.290 nan 0.000 0.515 436 Y N -0.272 120.044 120.300 0.028 0.000 2.352 436 Y HA 0.634 5.184 4.550 0.001 0.000 0.326 436 Y C 0.626 176.535 175.900 0.014 0.000 1.166 436 Y CA -0.393 57.698 58.100 -0.015 0.000 1.182 436 Y CB 1.100 39.515 38.460 -0.075 0.000 1.216 436 Y HN 0.427 nan 8.280 nan 0.000 0.474 437 Y N -0.974 119.400 120.300 0.124 0.000 2.615 437 Y HA 0.803 5.354 4.550 0.001 0.000 0.341 437 Y C -0.961 174.910 175.900 -0.048 0.000 1.089 437 Y CA -1.465 56.613 58.100 -0.037 0.000 1.049 437 Y CB 1.702 40.132 38.460 -0.050 0.000 1.296 437 Y HN 0.452 nan 8.280 nan 0.000 0.470 438 S N 1.436 117.017 115.700 -0.199 0.000 2.533 438 S HA 0.803 5.274 4.470 0.001 0.000 0.271 438 S C -1.980 172.469 174.600 -0.252 0.000 1.143 438 S CA -0.645 57.441 58.200 -0.189 0.000 0.891 438 S CB 1.067 64.211 63.200 -0.093 0.000 1.105 438 S HN 0.666 nan 8.310 nan 0.000 0.468 439 F N 1.195 121.333 119.950 0.314 0.000 2.588 439 F HA 0.685 5.213 4.527 0.001 0.000 0.314 439 F C 0.332 176.260 175.800 0.213 0.000 1.069 439 F CA -0.857 57.314 58.000 0.286 0.000 0.931 439 F CB 2.212 41.368 39.000 0.260 0.000 1.260 439 F HN 0.666 nan 8.300 nan 0.000 0.465 440 R N 1.571 122.309 120.500 0.396 0.000 2.439 440 R HA 0.653 4.994 4.340 0.001 0.000 0.310 440 R C -1.158 175.272 176.300 0.217 0.000 0.955 440 R CA 0.011 56.258 56.100 0.245 0.000 0.853 440 R CB 1.933 32.323 30.300 0.150 0.000 1.171 440 R HN 0.891 nan 8.270 nan 0.000 0.449 441 T N 2.894 117.570 114.554 0.204 0.000 2.612 441 T HA 0.541 4.892 4.350 0.001 0.000 0.296 441 T C -1.337 173.434 174.700 0.118 0.000 1.148 441 T CA -0.558 61.666 62.100 0.207 0.000 1.077 441 T CB 0.719 69.710 68.868 0.205 0.000 1.591 441 T HN 0.501 nan 8.240 nan 0.000 0.479 442 I N -0.312 120.275 120.570 0.029 0.000 2.797 442 I HA 0.657 4.828 4.170 0.001 0.000 0.307 442 I C -0.202 175.819 176.117 -0.160 0.000 1.033 442 I CA -1.041 60.188 61.300 -0.118 0.000 1.071 442 I CB 1.308 39.145 38.000 -0.271 0.000 1.255 442 I HN 0.464 nan 8.210 nan 0.000 0.445 443 K N 4.375 124.654 120.400 -0.201 0.000 2.383 443 K HA 0.311 4.632 4.320 0.001 0.000 0.286 443 K C -2.301 174.106 176.600 -0.322 0.000 1.051 443 K CA -1.457 54.631 56.287 -0.333 0.000 0.974 443 K CB 0.451 32.690 32.500 -0.435 0.000 0.968 443 K HN 0.474 nan 8.250 nan 0.000 0.475 444 P HA 0.039 nan 4.420 nan 0.000 0.271 444 P C -0.144 177.060 177.300 -0.160 0.000 1.218 444 P CA -0.271 62.717 63.100 -0.186 0.000 0.780 444 P CB 0.784 32.401 31.700 -0.138 0.000 0.901 445 G N 2.534 111.298 108.800 -0.061 0.000 2.504 445 G HA2 0.501 4.462 3.960 0.001 0.000 0.288 445 G HA3 0.501 4.462 3.960 0.001 0.000 0.288 445 G C -2.519 172.447 174.900 0.111 0.000 1.182 445 G CA -1.423 43.687 45.100 0.016 0.000 0.894 445 G HN 0.363 nan 8.290 nan 0.000 0.521 446 P HA 0.313 nan 4.420 nan 0.000 0.276 446 P C -1.502 175.999 177.300 0.336 0.000 1.252 446 P CA -0.099 63.111 63.100 0.183 0.000 0.802 446 P CB 0.893 32.706 31.700 0.189 0.000 1.035 447 Y N -2.469 117.953 120.300 0.202 0.000 2.571 447 Y HA 0.649 5.200 4.550 0.002 0.000 0.341 447 Y C -3.069 172.668 175.900 -0.271 0.000 1.076 447 Y CA -3.331 54.718 58.100 -0.084 0.000 1.029 447 Y CB 0.770 39.094 38.460 -0.227 0.000 1.308 447 Y HN 0.163 nan 8.280 nan 0.000 0.461 448 P HA 0.174 nan 4.420 nan 0.000 0.279 448 P C -1.139 176.058 177.300 -0.172 0.000 1.239 448 P CA 0.250 62.741 63.100 -1.015 0.000 0.789 448 P CB 1.166 31.968 31.700 -1.496 0.000 0.933 449 W N 2.672 123.722 121.300 -0.417 0.000 3.047 449 W HA 0.464 5.124 4.660 0.001 0.000 0.341 449 W C -1.004 175.426 176.519 -0.148 0.000 1.225 449 W CA -1.359 55.879 57.345 -0.178 0.000 1.150 449 W CB 0.581 30.012 29.460 -0.047 0.000 1.470 449 W HN 0.198 nan 8.180 nan 0.000 0.578 450 R N 2.648 123.068 120.500 -0.133 0.000 2.825 450 R HA 0.134 4.475 4.340 0.001 0.000 0.261 450 R C -0.264 175.793 176.300 -0.405 0.000 1.341 450 R CA 0.032 55.975 56.100 -0.262 0.000 1.353 450 R CB 0.160 30.410 30.300 -0.083 0.000 1.191 450 R HN 0.555 nan 8.270 nan 0.000 0.590 451 N N 0.456 118.706 118.700 -0.749 0.000 2.599 451 N HA 0.149 4.890 4.740 0.001 0.000 0.147 451 N C 0.575 175.828 175.510 -0.429 0.000 1.447 451 N CA 0.124 52.748 53.050 -0.709 0.000 1.107 451 N CB 0.153 37.763 38.487 -1.462 0.000 1.169 451 N HN 0.313 nan 8.380 nan 0.000 0.388 452 G N -0.265 108.292 108.800 -0.405 0.000 2.684 452 G HA2 0.211 4.171 3.960 0.001 0.000 0.255 452 G HA3 0.211 4.171 3.960 0.001 0.000 0.255 452 G C -1.738 173.024 174.900 -0.229 0.000 1.219 452 G CA -0.598 44.359 45.100 -0.239 0.000 0.901 452 G HN 0.421 nan 8.290 nan 0.000 0.548 453 P HA -0.003 nan 4.420 nan 0.000 0.226 453 P C 0.531 177.784 177.300 -0.079 0.000 1.153 453 P CA 1.017 64.056 63.100 -0.101 0.000 0.777 453 P CB 0.385 32.052 31.700 -0.056 0.000 0.794 454 N N -0.212 118.453 118.700 -0.058 0.000 2.664 454 N HA 0.077 4.818 4.740 0.001 0.000 0.287 454 N C -1.446 174.111 175.510 0.078 0.000 1.869 454 N CA -0.171 52.912 53.050 0.054 0.000 0.832 454 N CB -0.193 38.379 38.487 0.142 0.000 1.293 454 N HN -0.274 nan 8.380 nan 0.000 0.498 455 D N 0.180 120.478 120.400 -0.171 0.000 2.175 455 D HA 0.404 5.045 4.640 0.001 0.000 0.248 455 D C -0.639 175.572 176.300 -0.148 0.000 1.047 455 D CA 0.232 54.162 54.000 -0.117 0.000 0.883 455 D CB 0.817 41.352 40.800 -0.441 0.000 1.180 455 D HN 0.209 nan 8.370 nan 0.000 0.438 456 W N 1.315 122.723 121.300 0.181 0.000 2.915 456 W HA 0.372 5.033 4.660 0.001 0.000 0.337 456 W C 0.213 176.794 176.519 0.103 0.000 1.102 456 W CA -0.856 56.596 57.345 0.178 0.000 1.224 456 W CB 1.261 30.751 29.460 0.049 0.000 1.416 456 W HN -0.103 nan 8.180 nan 0.000 0.503 457 R N 2.640 123.130 120.500 -0.016 0.000 2.357 457 R HA 0.374 4.715 4.340 0.001 0.000 0.296 457 R C -2.241 174.002 176.300 -0.094 0.000 1.052 457 R CA -1.738 54.164 56.100 -0.330 0.000 0.988 457 R CB 0.464 30.206 30.300 -0.929 0.000 1.025 457 R HN 0.076 nan 8.270 nan 0.000 0.469 458 P HA 0.033 nan 4.420 nan 0.000 0.274 458 P C -0.609 176.807 177.300 0.193 0.000 1.260 458 P CA -0.292 62.843 63.100 0.058 0.000 0.793 458 P CB 0.429 32.137 31.700 0.015 0.000 1.048 459 A N 1.547 124.485 122.820 0.197 0.000 2.498 459 A HA 0.421 4.742 4.320 0.001 0.000 0.239 459 A C 0.256 178.037 177.584 0.328 0.000 1.068 459 A CA 0.531 52.669 52.037 0.168 0.000 0.766 459 A CB -0.654 18.368 19.000 0.037 0.000 1.003 459 A HN 0.827 nan 8.150 nan 0.000 0.497 460 H N -0.687 118.420 119.070 0.062 0.000 3.003 460 H HA 0.576 5.133 4.556 0.001 0.000 0.327 460 H C -2.036 173.149 175.328 -0.239 0.000 1.353 460 H CA -1.157 54.776 56.048 -0.191 0.000 1.142 460 H CB 0.729 30.221 29.762 -0.450 0.000 1.864 460 H HN 0.481 nan 8.280 nan 0.000 0.529 461 I N 2.430 122.746 120.570 -0.424 0.000 2.499 461 I HA 0.200 4.370 4.170 0.001 0.000 0.288 461 I C -0.155 175.653 176.117 -0.515 0.000 1.048 461 I CA -0.620 60.431 61.300 -0.415 0.000 1.062 461 I CB 1.904 39.758 38.000 -0.243 0.000 1.238 461 I HN 0.460 nan 8.210 nan 0.000 0.426 462 H N 5.464 124.122 119.070 -0.687 0.000 2.562 462 H HA 0.410 4.968 4.556 0.002 0.000 0.352 462 H C -1.232 173.582 175.328 -0.856 0.000 1.125 462 H CA 0.297 55.816 56.048 -0.883 0.000 1.379 462 H CB 1.640 30.257 29.762 -1.908 0.000 1.464 462 H HN 0.305 nan 8.280 nan 0.000 0.563 463 F N -0.368 119.290 119.950 -0.487 0.000 2.565 463 F HA 0.401 4.929 4.527 0.002 0.000 0.313 463 F C 0.496 176.290 175.800 -0.011 0.000 1.091 463 F CA -0.585 57.283 58.000 -0.220 0.000 0.915 463 F CB 2.326 41.263 39.000 -0.104 0.000 1.208 463 F HN 0.545 nan 8.300 nan 0.000 0.453 464 G N 3.897 112.861 108.800 0.273 0.000 2.461 464 G HA2 0.691 4.651 3.960 0.001 0.000 0.323 464 G HA3 0.691 4.651 3.960 0.001 0.000 0.323 464 G C -1.725 173.300 174.900 0.208 0.000 1.229 464 G CA -0.514 44.753 45.100 0.278 0.000 0.941 464 G HN 0.297 nan 8.290 nan 0.000 0.477 465 I N 1.872 122.541 120.570 0.166 0.000 2.466 465 I HA 0.275 4.446 4.170 0.001 0.000 0.289 465 I C 1.248 177.430 176.117 0.110 0.000 1.026 465 I CA -1.509 59.867 61.300 0.128 0.000 1.078 465 I CB 0.896 38.956 38.000 0.100 0.000 1.249 465 I HN 0.568 nan 8.210 nan 0.000 0.429 466 S N 4.217 119.989 115.700 0.120 0.000 2.335 466 S HA 0.239 4.710 4.470 0.001 0.000 0.217 466 S C 1.131 175.792 174.600 0.103 0.000 1.032 466 S CA 0.575 58.864 58.200 0.148 0.000 0.985 466 S CB -0.647 62.719 63.200 0.276 0.000 0.896 466 S HN 1.481 nan 8.310 nan 0.000 0.445 467 G N 2.105 110.968 108.800 0.105 0.000 2.642 467 G HA2 -0.158 3.803 3.960 0.001 0.000 0.231 467 G HA3 -0.158 3.803 3.960 0.001 0.000 0.231 467 G C -2.203 172.742 174.900 0.075 0.000 1.338 467 G CA -0.136 45.011 45.100 0.078 0.000 0.883 467 G HN 0.427 nan 8.290 nan 0.000 0.570 468 P HA 0.188 nan 4.420 nan 0.000 0.245 468 P C 0.668 177.978 177.300 0.016 0.000 1.206 468 P CA 1.664 64.814 63.100 0.084 0.000 0.781 468 P CB 0.331 32.146 31.700 0.192 0.000 0.994 469 S N -0.737 114.893 115.700 -0.117 0.000 2.705 469 S HA 0.372 4.843 4.470 0.001 0.000 0.280 469 S C 0.973 175.475 174.600 -0.163 0.000 1.174 469 S CA -0.705 57.392 58.200 -0.171 0.000 0.823 469 S CB 0.326 63.324 63.200 -0.337 0.000 1.162 469 S HN -0.049 nan 8.310 nan 0.000 0.487 470 I N -1.234 119.262 120.570 -0.124 0.000 2.676 470 I HA 0.267 4.438 4.170 0.001 0.000 0.259 470 I C 2.160 178.201 176.117 -0.127 0.000 1.194 470 I CA 1.031 62.282 61.300 -0.082 0.000 1.473 470 I CB -0.649 37.328 38.000 -0.039 0.000 1.096 470 I HN 0.654 nan 8.210 nan 0.000 0.443 471 A N 1.700 124.379 122.820 -0.234 0.000 2.121 471 A HA -0.122 4.198 4.320 0.001 0.000 0.218 471 A C 2.318 179.735 177.584 -0.278 0.000 1.154 471 A CA 1.981 53.860 52.037 -0.263 0.000 0.679 471 A CB -1.065 17.742 19.000 -0.321 0.000 0.795 471 A HN 0.660 nan 8.150 nan 0.000 0.458 472 T N -3.041 111.327 114.554 -0.310 0.000 3.069 472 T HA 0.223 4.574 4.350 0.001 0.000 0.252 472 T C 0.646 175.318 174.700 -0.048 0.000 1.053 472 T CA 0.224 62.224 62.100 -0.167 0.000 0.964 472 T CB -0.251 68.521 68.868 -0.159 0.000 1.005 472 T HN 0.324 nan 8.240 nan 0.000 0.532 473 K N 1.615 121.993 120.400 -0.036 0.000 2.436 473 K HA 0.453 4.774 4.320 0.001 0.000 0.275 473 K C -0.879 175.743 176.600 0.037 0.000 0.999 473 K CA -0.489 55.811 56.287 0.021 0.000 0.980 473 K CB 0.333 32.853 32.500 0.033 0.000 0.919 473 K HN 0.299 nan 8.250 nan 0.000 0.484 474 L N 4.909 126.176 121.223 0.074 0.000 2.513 474 L HA 0.520 4.861 4.340 0.001 0.000 0.261 474 L C -1.747 175.203 176.870 0.134 0.000 0.945 474 L CA -0.414 54.482 54.840 0.093 0.000 0.848 474 L CB 1.617 43.739 42.059 0.104 0.000 1.334 474 L HN 0.797 nan 8.230 nan 0.000 0.407 475 I N 3.572 124.229 120.570 0.145 0.000 2.441 475 I HA 0.675 4.846 4.170 0.001 0.000 0.295 475 I C -0.059 176.154 176.117 0.159 0.000 0.994 475 I CA -0.151 61.262 61.300 0.189 0.000 1.144 475 I CB 2.109 40.248 38.000 0.233 0.000 1.314 475 I HN 0.741 nan 8.210 nan 0.000 0.445 476 T N 4.363 119.001 114.554 0.141 0.000 2.645 476 T HA 0.456 4.807 4.350 0.001 0.000 0.300 476 T C -1.727 172.947 174.700 -0.044 0.000 1.210 476 T CA -0.462 61.684 62.100 0.076 0.000 1.034 476 T CB 1.790 70.720 68.868 0.104 0.000 1.537 476 T HN 0.592 nan 8.240 nan 0.000 0.492 477 Q N 0.925 120.607 119.800 -0.197 0.000 2.372 477 Q HA 0.590 4.931 4.340 0.001 0.000 0.273 477 Q C -1.373 174.149 176.000 -0.797 0.000 1.078 477 Q CA -0.681 54.816 55.803 -0.510 0.000 0.806 477 Q CB 2.864 31.195 28.738 -0.678 0.000 1.332 477 Q HN 0.635 nan 8.270 nan 0.000 0.435 478 L N 2.642 123.268 121.223 -0.996 0.000 2.289 478 L HA 0.489 4.830 4.340 0.001 0.000 0.285 478 L C -1.469 174.630 176.870 -1.286 0.000 1.049 478 L CA -0.299 53.752 54.840 -1.314 0.000 0.804 478 L CB 0.396 41.584 42.059 -1.452 0.000 1.195 478 L HN 0.626 nan 8.230 nan 0.000 0.428 479 Y N 3.651 123.606 120.300 -0.575 0.000 2.565 479 Y HA 0.531 5.082 4.550 0.002 0.000 0.325 479 Y C -0.654 174.845 175.900 -0.668 0.000 1.221 479 Y CA -0.477 57.362 58.100 -0.435 0.000 1.316 479 Y CB 1.027 39.365 38.460 -0.203 0.000 1.404 479 Y HN 0.358 nan 8.280 nan 0.000 0.527 480 F N 0.111 120.053 119.950 -0.014 0.000 2.482 480 F HA 0.258 4.786 4.527 0.001 0.000 0.331 480 F C 0.145 175.964 175.800 0.031 0.000 1.115 480 F CA -1.220 56.713 58.000 -0.111 0.000 0.955 480 F CB 1.440 40.289 39.000 -0.252 0.000 1.136 480 F HN 0.416 nan 8.300 nan 0.000 0.452 481 E N 1.781 122.153 120.200 0.286 0.000 2.708 481 E HA 0.174 4.525 4.350 0.001 0.000 0.260 481 E C 1.209 177.922 176.600 0.189 0.000 0.937 481 E CA 1.433 57.973 56.400 0.233 0.000 0.953 481 E CB 0.251 30.122 29.700 0.285 0.000 0.915 481 E HN 0.944 nan 8.360 nan 0.000 0.487 482 G N 4.235 113.104 108.800 0.115 0.000 2.320 482 G HA2 -0.315 3.646 3.960 0.001 0.000 0.242 482 G HA3 -0.315 3.646 3.960 0.001 0.000 0.242 482 G C 0.177 175.111 174.900 0.057 0.000 1.033 482 G CA 0.157 45.306 45.100 0.081 0.000 0.620 482 G HN 0.732 nan 8.290 nan 0.000 0.517 483 D N 2.349 122.791 120.400 0.070 0.000 2.502 483 D HA 0.200 4.841 4.640 0.001 0.000 0.249 483 D C -0.039 176.262 176.300 0.002 0.000 1.188 483 D CA -0.582 53.443 54.000 0.041 0.000 0.890 483 D CB 1.242 42.089 40.800 0.078 0.000 1.140 483 D HN 0.284 nan 8.370 nan 0.000 0.505 484 P HA -0.045 nan 4.420 nan 0.000 0.233 484 P C 1.677 178.952 177.300 -0.041 0.000 1.167 484 P CA 0.353 63.436 63.100 -0.029 0.000 0.770 484 P CB 0.369 32.050 31.700 -0.031 0.000 0.837 485 L N -0.869 120.330 121.223 -0.039 0.000 2.291 485 L HA -0.045 4.296 4.340 0.001 0.000 0.214 485 L C 2.583 179.404 176.870 -0.081 0.000 1.120 485 L CA 0.587 55.406 54.840 -0.036 0.000 0.799 485 L CB -0.705 41.350 42.059 -0.008 0.000 0.925 485 L HN -0.154 nan 8.230 nan 0.000 0.446 486 I N 0.673 121.171 120.570 -0.119 0.000 2.145 486 I HA -0.257 3.914 4.170 0.001 0.000 0.244 486 I C -0.379 175.617 176.117 -0.201 0.000 1.075 486 I CA 1.650 62.812 61.300 -0.230 0.000 1.332 486 I CB -1.386 36.478 38.000 -0.228 0.000 1.033 486 I HN 0.269 nan 8.210 nan 0.000 0.410 487 P HA -0.034 nan 4.420 nan 0.000 0.236 487 P C 1.502 178.756 177.300 -0.077 0.000 1.177 487 P CA 1.243 64.282 63.100 -0.101 0.000 0.773 487 P CB -0.000 31.659 31.700 -0.069 0.000 0.878 488 M N -1.658 117.905 119.600 -0.063 0.000 2.541 488 M HA 0.034 4.515 4.480 0.001 0.000 0.252 488 M C 0.930 177.220 176.300 -0.018 0.000 1.125 488 M CA 0.168 55.451 55.300 -0.028 0.000 1.091 488 M CB -0.219 32.380 32.600 -0.001 0.000 1.420 488 M HN -0.114 nan 8.290 nan 0.000 0.486 489 C N 2.546 121.807 119.300 -0.065 0.000 2.629 489 C HA 0.156 4.616 4.460 0.001 0.000 0.410 489 C C -1.039 173.926 174.990 -0.041 0.000 1.339 489 C CA -1.479 57.509 59.018 -0.049 0.000 1.810 489 C CB 0.404 28.046 27.740 -0.162 0.000 2.549 489 C HN 0.266 nan 8.230 nan 0.000 0.589 490 P HA -0.032 nan 4.420 nan 0.000 0.219 490 P C 1.400 178.674 177.300 -0.043 0.000 1.150 490 P CA 1.393 64.521 63.100 0.048 0.000 0.814 490 P CB 0.044 31.829 31.700 0.142 0.000 0.787 491 I N -1.245 119.215 120.570 -0.183 0.000 2.252 491 I HA -0.183 3.987 4.170 0.001 0.000 0.245 491 I C 2.197 178.188 176.117 -0.210 0.000 1.102 491 I CA 1.172 62.259 61.300 -0.355 0.000 1.385 491 I CB -0.649 36.989 38.000 -0.604 0.000 1.064 491 I HN -0.188 nan 8.210 nan 0.000 0.414 492 V N 0.880 120.651 119.914 -0.238 0.000 2.295 492 V HA -0.287 3.834 4.120 0.001 0.000 0.246 492 V C 2.184 178.182 176.094 -0.161 0.000 1.049 492 V CA 1.833 63.982 62.300 -0.252 0.000 1.024 492 V CB -0.638 30.930 31.823 -0.425 0.000 0.648 492 V HN 0.374 nan 8.190 nan 0.000 0.447 493 K N 0.844 121.170 120.400 -0.124 0.000 2.574 493 K HA -0.085 4.236 4.320 0.001 0.000 0.193 493 K C 2.112 178.692 176.600 -0.034 0.000 1.035 493 K CA 1.142 57.384 56.287 -0.076 0.000 0.982 493 K CB -0.238 32.229 32.500 -0.055 0.000 0.795 493 K HN 0.657 nan 8.250 nan 0.000 0.491 494 S N 0.539 116.227 115.700 -0.019 0.000 2.474 494 S HA -0.042 4.429 4.470 0.001 0.000 0.235 494 S C 0.848 175.443 174.600 -0.009 0.000 0.997 494 S CA 0.293 58.511 58.200 0.030 0.000 0.949 494 S CB -0.271 62.982 63.200 0.087 0.000 0.766 494 S HN 0.148 nan 8.310 nan 0.000 0.517 495 I N 2.136 122.668 120.570 -0.064 0.000 2.308 495 I HA 0.273 4.443 4.170 0.001 0.000 0.293 495 I C 1.481 177.524 176.117 -0.123 0.000 1.078 495 I CA -0.253 60.974 61.300 -0.123 0.000 1.292 495 I CB 1.012 38.900 38.000 -0.187 0.000 1.423 495 I HN 0.256 nan 8.210 nan 0.000 0.493 496 A N 5.753 128.514 122.820 -0.099 0.000 1.898 496 A HA -0.161 4.159 4.320 0.001 0.000 0.216 496 A C 1.188 178.709 177.584 -0.105 0.000 1.181 496 A CA 0.907 52.899 52.037 -0.076 0.000 0.620 496 A CB -0.416 18.562 19.000 -0.037 0.000 0.819 496 A HN 0.799 nan 8.150 nan 0.000 0.442 497 N N 0.187 118.791 118.700 -0.161 0.000 2.442 497 N HA 0.227 4.968 4.740 0.001 0.000 0.265 497 N C -2.061 173.318 175.510 -0.218 0.000 1.138 497 N CA -1.454 51.496 53.050 -0.165 0.000 0.956 497 N CB 1.216 39.577 38.487 -0.211 0.000 1.067 497 N HN -0.012 nan 8.380 nan 0.000 0.474 498 P HA -0.092 nan 4.420 nan 0.000 0.218 498 P C 0.455 177.681 177.300 -0.124 0.000 1.149 498 P CA 0.950 63.978 63.100 -0.118 0.000 0.817 498 P CB 0.282 31.943 31.700 -0.064 0.000 0.785 499 E N -0.409 119.740 120.200 -0.084 0.000 2.267 499 E HA -0.157 4.194 4.350 0.001 0.000 0.197 499 E C 1.988 178.492 176.600 -0.160 0.000 0.998 499 E CA 1.360 57.747 56.400 -0.021 0.000 0.830 499 E CB -0.685 29.107 29.700 0.153 0.000 0.751 499 E HN 0.180 nan 8.360 nan 0.000 0.491 500 A N -0.304 122.179 122.820 -0.562 0.000 2.021 500 A HA -0.030 4.291 4.320 0.001 0.000 0.216 500 A C 2.279 179.614 177.584 -0.415 0.000 1.163 500 A CA 0.542 52.027 52.037 -0.920 0.000 0.676 500 A CB -0.077 17.953 19.000 -1.617 0.000 0.818 500 A HN 0.143 nan 8.150 nan 0.000 0.453 501 V N 0.143 119.886 119.914 -0.286 0.000 2.358 501 V HA -0.232 3.889 4.120 0.001 0.000 0.246 501 V C 2.563 178.615 176.094 -0.070 0.000 1.047 501 V CA 1.830 64.034 62.300 -0.159 0.000 1.035 501 V CB -0.675 31.057 31.823 -0.152 0.000 0.658 501 V HN 0.525 nan 8.190 nan 0.000 0.452 502 Q N -0.293 119.478 119.800 -0.049 0.000 2.297 502 Q HA -0.257 4.084 4.340 0.001 0.000 0.208 502 Q C 2.149 178.181 176.000 0.052 0.000 0.981 502 Q CA 1.394 57.204 55.803 0.012 0.000 0.876 502 Q CB -0.290 28.459 28.738 0.018 0.000 0.921 502 Q HN 0.679 nan 8.270 nan 0.000 0.446 503 Q N -0.322 119.508 119.800 0.051 0.000 2.435 503 Q HA 0.038 4.379 4.340 0.001 0.000 0.207 503 Q C 1.491 177.574 176.000 0.138 0.000 0.956 503 Q CA 0.251 56.102 55.803 0.080 0.000 0.917 503 Q CB 0.291 29.087 28.738 0.097 0.000 0.997 503 Q HN 0.345 nan 8.270 nan 0.000 0.497 504 L N 0.138 121.456 121.223 0.158 0.000 2.607 504 L HA 0.207 4.547 4.340 0.001 0.000 0.228 504 L C 0.243 177.228 176.870 0.191 0.000 1.123 504 L CA -0.068 54.922 54.840 0.250 0.000 0.890 504 L CB 0.475 42.660 42.059 0.211 0.000 1.103 504 L HN 0.105 nan 8.230 nan 0.000 0.468 505 I N 1.195 121.860 120.570 0.158 0.000 2.291 505 I HA 0.206 4.377 4.170 0.001 0.000 0.290 505 I C 0.776 176.958 176.117 0.109 0.000 1.050 505 I CA -0.379 60.975 61.300 0.090 0.000 1.245 505 I CB 1.159 39.212 38.000 0.087 0.000 1.405 505 I HN -0.015 nan 8.210 nan 0.000 0.478 506 A N 7.927 130.739 122.820 -0.013 0.000 2.520 506 A HA 0.213 4.533 4.320 0.001 0.000 0.245 506 A C 0.143 177.889 177.584 0.270 0.000 1.072 506 A CA 0.012 52.110 52.037 0.102 0.000 0.761 506 A CB 0.087 18.972 19.000 -0.192 0.000 1.004 506 A HN 0.655 nan 8.150 nan 0.000 0.499 507 K N 1.836 122.412 120.400 0.292 0.000 2.130 507 K HA 0.342 4.663 4.320 0.001 0.000 0.268 507 K C -0.503 176.192 176.600 0.159 0.000 0.983 507 K CA -0.888 55.548 56.287 0.248 0.000 0.893 507 K CB 1.545 34.124 32.500 0.131 0.000 1.066 507 K HN 0.576 nan 8.250 nan 0.000 0.450 508 L N 2.425 123.627 121.223 -0.035 0.000 2.578 508 L HA -0.070 4.271 4.340 0.001 0.000 0.279 508 L C -0.197 176.529 176.870 -0.240 0.000 1.227 508 L CA 1.032 55.577 54.840 -0.491 0.000 0.900 508 L CB -0.076 41.828 42.059 -0.259 0.000 1.144 508 L HN 0.546 nan 8.230 nan 0.000 0.496 509 D N 4.906 125.148 120.400 -0.264 0.000 2.412 509 D HA 0.155 4.796 4.640 0.001 0.000 0.276 509 D C 0.918 177.158 176.300 -0.101 0.000 1.196 509 D CA -0.341 53.593 54.000 -0.109 0.000 0.905 509 D CB 0.574 41.350 40.800 -0.040 0.000 1.081 509 D HN 0.477 nan 8.370 nan 0.000 0.502 510 M N 0.799 120.345 119.600 -0.089 0.000 2.267 510 M HA -0.127 4.354 4.480 0.001 0.000 0.263 510 M C 1.137 177.411 176.300 -0.043 0.000 1.063 510 M CA 0.868 56.129 55.300 -0.065 0.000 1.090 510 M CB -0.681 31.887 32.600 -0.052 0.000 1.392 510 M HN 0.303 nan 8.290 nan 0.000 0.422 511 N N 0.558 119.235 118.700 -0.037 0.000 2.453 511 N HA -0.122 4.619 4.740 0.001 0.000 0.183 511 N C 0.986 176.478 175.510 -0.031 0.000 1.041 511 N CA 0.928 53.960 53.050 -0.030 0.000 0.900 511 N CB -0.379 38.091 38.487 -0.027 0.000 0.961 511 N HN 0.408 nan 8.380 nan 0.000 0.443 512 N N -0.114 118.568 118.700 -0.030 0.000 2.184 512 N HA 0.200 4.941 4.740 0.001 0.000 0.206 512 N C -0.435 175.070 175.510 -0.009 0.000 1.151 512 N CA -0.196 52.840 53.050 -0.022 0.000 0.878 512 N CB 0.514 38.992 38.487 -0.015 0.000 1.014 512 N HN 0.112 nan 8.380 nan 0.000 0.512 513 A N 0.260 123.070 122.820 -0.016 0.000 2.407 513 A HA 0.296 4.617 4.320 0.001 0.000 0.248 513 A C -0.140 177.443 177.584 -0.002 0.000 1.082 513 A CA -0.152 51.881 52.037 -0.007 0.000 0.785 513 A CB 0.130 19.117 19.000 -0.022 0.000 1.020 513 A HN 0.233 nan 8.150 nan 0.000 0.489 514 N N 2.217 120.922 118.700 0.008 0.000 2.437 514 N HA 0.367 5.108 4.740 0.001 0.000 0.243 514 N C -2.765 172.748 175.510 0.004 0.000 1.041 514 N CA -1.425 51.630 53.050 0.008 0.000 0.940 514 N CB 0.705 39.201 38.487 0.016 0.000 1.133 514 N HN 0.303 nan 8.380 nan 0.000 0.506 515 P HA -0.058 nan 4.420 nan 0.000 0.264 515 P C 0.471 177.772 177.300 0.001 0.000 1.173 515 P CA 0.315 63.413 63.100 -0.002 0.000 0.761 515 P CB 0.385 32.083 31.700 -0.003 0.000 0.794 516 M N -0.666 118.935 119.600 0.000 0.000 2.811 516 M HA -0.259 4.222 4.480 0.001 0.000 0.183 516 M C 0.383 176.686 176.300 0.005 0.000 0.618 516 M CA 1.445 56.746 55.300 0.002 0.000 0.633 516 M CB -2.077 30.524 32.600 0.001 0.000 2.305 516 M HN 0.514 nan 8.290 nan 0.000 0.472 517 D N -0.473 119.931 120.400 0.007 0.000 3.000 517 D HA 0.265 4.906 4.640 0.001 0.000 0.190 517 D C 0.035 176.345 176.300 0.017 0.000 1.503 517 D CA 1.401 55.409 54.000 0.012 0.000 1.496 517 D CB 0.614 41.423 40.800 0.015 0.000 1.163 517 D HN 0.542 nan 8.370 nan 0.000 0.231 518 C N 1.253 120.567 119.300 0.023 0.000 2.898 518 C HA 0.834 5.295 4.460 0.001 0.000 0.304 518 C C 0.298 175.308 174.990 0.032 0.000 1.237 518 C CA -1.220 57.818 59.018 0.034 0.000 1.529 518 C CB 0.401 28.172 27.740 0.051 0.000 2.021 518 C HN 0.394 nan 8.230 nan 0.000 0.474 519 L N 2.011 123.258 121.223 0.040 0.000 2.479 519 L HA 0.721 5.062 4.340 0.001 0.000 0.249 519 L C 0.788 177.693 176.870 0.057 0.000 1.178 519 L CA 0.073 54.925 54.840 0.019 0.000 0.811 519 L CB 0.723 42.784 42.059 0.005 0.000 1.187 519 L HN 1.063 nan 8.230 nan 0.000 0.480 520 A N -0.053 122.755 122.820 -0.021 0.000 2.527 520 A HA 0.789 5.109 4.320 0.001 0.000 0.293 520 A C -1.855 175.649 177.584 -0.134 0.000 1.117 520 A CA -0.366 51.696 52.037 0.042 0.000 0.723 520 A CB 1.319 20.344 19.000 0.041 0.000 1.313 520 A HN 0.485 nan 8.150 nan 0.000 0.411 521 Y N -0.540 119.850 120.300 0.149 0.000 2.477 521 Y HA 0.675 5.225 4.550 0.001 0.000 0.347 521 Y C 0.112 176.100 175.900 0.147 0.000 0.981 521 Y CA -0.511 57.684 58.100 0.160 0.000 1.033 521 Y CB 2.261 40.851 38.460 0.217 0.000 1.245 521 Y HN 0.752 nan 8.280 nan 0.000 0.455 522 R N 2.820 123.487 120.500 0.279 0.000 2.310 522 R HA 0.506 4.847 4.340 0.001 0.000 0.324 522 R C -2.186 174.286 176.300 0.285 0.000 0.955 522 R CA -0.454 55.772 56.100 0.210 0.000 0.830 522 R CB 0.291 30.664 30.300 0.122 0.000 1.154 522 R HN 0.553 nan 8.270 nan 0.000 0.458 523 F N 4.681 124.686 119.950 0.091 0.000 2.430 523 F HA 0.431 4.958 4.527 0.001 0.000 0.362 523 F C -1.096 174.741 175.800 0.062 0.000 1.103 523 F CA -1.013 57.003 58.000 0.028 0.000 1.045 523 F CB 0.972 39.927 39.000 -0.075 0.000 1.276 523 F HN 0.513 nan 8.300 nan 0.000 0.444 524 D N 6.330 126.556 120.400 -0.290 0.000 2.304 524 D HA 0.369 5.010 4.640 0.001 0.000 0.250 524 D C -0.283 175.690 176.300 -0.546 0.000 1.107 524 D CA 0.397 54.226 54.000 -0.286 0.000 0.885 524 D CB 1.876 42.585 40.800 -0.152 0.000 1.192 524 D HN 0.439 nan 8.370 nan 0.000 0.436 525 I N 1.769 122.104 120.570 -0.390 0.000 2.389 525 I HA 0.183 4.353 4.170 0.001 0.000 0.288 525 I C -0.444 175.568 176.117 -0.174 0.000 0.999 525 I CA -0.809 60.267 61.300 -0.373 0.000 1.129 525 I CB 1.896 39.740 38.000 -0.259 0.000 1.288 525 I HN -0.049 nan 8.210 nan 0.000 0.444 526 V N 7.197 127.033 119.914 -0.130 0.000 2.370 526 V HA 0.425 4.546 4.120 0.001 0.000 0.279 526 V C 0.272 176.354 176.094 -0.021 0.000 1.029 526 V CA -0.562 61.696 62.300 -0.069 0.000 0.870 526 V CB 1.166 32.947 31.823 -0.069 0.000 0.984 526 V HN 0.494 nan 8.190 nan 0.000 0.451 527 L N 4.032 125.258 121.223 0.006 0.000 2.431 527 L HA 0.576 4.917 4.340 0.001 0.000 0.260 527 L C 0.756 177.663 176.870 0.061 0.000 1.098 527 L CA -0.987 53.879 54.840 0.045 0.000 0.800 527 L CB 0.784 42.876 42.059 0.055 0.000 1.210 527 L HN 0.538 nan 8.230 nan 0.000 0.465 528 R N 0.367 120.923 120.500 0.093 0.000 2.583 528 R HA 0.087 4.428 4.340 0.001 0.000 0.274 528 R C 0.302 176.711 176.300 0.183 0.000 0.998 528 R CA 0.059 56.233 56.100 0.124 0.000 1.081 528 R CB -0.019 30.381 30.300 0.167 0.000 0.940 528 R HN 0.799 nan 8.270 nan 0.000 0.413 529 G N 1.638 110.482 108.800 0.073 0.000 2.441 529 G HA2 -0.006 3.954 3.960 0.001 0.000 0.243 529 G HA3 -0.006 3.954 3.960 0.001 0.000 0.243 529 G C -0.664 174.390 174.900 0.256 0.000 1.281 529 G CA -0.361 44.807 45.100 0.113 0.000 0.854 529 G HN 0.562 nan 8.290 nan 0.000 0.560 530 Q N 0.421 120.368 119.800 0.244 0.000 2.325 530 Q HA 0.522 4.863 4.340 0.001 0.000 0.262 530 Q C 0.132 176.025 176.000 -0.179 0.000 0.968 530 Q CA -0.858 54.846 55.803 -0.166 0.000 0.877 530 Q CB 0.856 29.532 28.738 -0.104 0.000 1.253 530 Q HN 0.744 nan 8.270 nan 0.000 0.448 531 R N 0.443 120.761 120.500 -0.302 0.000 2.795 531 R HA 0.710 5.051 4.340 0.001 0.000 0.275 531 R C -1.100 175.008 176.300 -0.319 0.000 0.981 531 R CA -0.807 55.107 56.100 -0.310 0.000 0.917 531 R CB 0.814 30.971 30.300 -0.237 0.000 1.202 531 R HN 0.371 nan 8.270 nan 0.000 0.469 532 K N 0.937 121.162 120.400 -0.292 0.000 2.355 532 K HA 0.188 4.509 4.320 0.001 0.000 0.270 532 K C 0.395 176.809 176.600 -0.310 0.000 1.003 532 K CA 0.238 56.375 56.287 -0.249 0.000 0.957 532 K CB -0.220 32.167 32.500 -0.189 0.000 0.939 532 K HN 0.792 nan 8.250 nan 0.000 0.482 533 T N -0.141 114.271 114.554 -0.237 0.000 2.856 533 T HA 0.448 4.798 4.350 0.001 0.000 0.306 533 T C 0.110 174.682 174.700 -0.214 0.000 1.062 533 T CA 0.337 62.300 62.100 -0.228 0.000 1.083 533 T CB 0.111 68.916 68.868 -0.106 0.000 0.984 533 T HN 1.136 nan 8.240 nan 0.000 0.542 534 H N -1.407 117.612 119.070 -0.085 0.000 3.046 534 H HA 0.403 4.960 4.556 0.001 0.000 0.363 534 H C -0.234 175.046 175.328 -0.080 0.000 1.203 534 H CA -2.737 53.184 56.048 -0.213 0.000 1.169 534 H CB -0.340 29.273 29.762 -0.249 0.000 1.851 534 H HN 0.626 nan 8.280 nan 0.000 0.546 535 F N -1.133 118.894 119.950 0.129 0.000 3.099 535 F HA -0.265 4.263 4.527 0.001 0.000 0.276 535 F C 0.337 176.175 175.800 0.064 0.000 0.914 535 F CA 1.228 59.261 58.000 0.054 0.000 0.948 535 F CB -1.252 37.739 39.000 -0.015 0.000 0.983 535 F HN 0.636 nan 8.300 nan 0.000 0.638 536 E N 1.438 121.732 120.200 0.157 0.000 2.338 536 E HA 0.104 4.455 4.350 0.001 0.000 0.272 536 E C 0.524 177.175 176.600 0.085 0.000 1.029 536 E CA -0.331 56.139 56.400 0.117 0.000 0.872 536 E CB 0.304 30.049 29.700 0.075 0.000 1.015 536 E HN 0.260 nan 8.360 nan 0.000 0.417 537 N N 1.734 120.480 118.700 0.077 0.000 2.696 537 N HA -0.233 4.508 4.740 0.001 0.000 0.256 537 N C -0.385 175.161 175.510 0.060 0.000 1.031 537 N CA 0.722 53.805 53.050 0.055 0.000 0.730 537 N CB -2.072 36.439 38.487 0.040 0.000 0.894 537 N HN 0.632 nan 8.380 nan 0.000 0.544 538 C N 0.000 119.347 119.300 0.079 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.074 59.018 0.093 0.000 1.963 538 C CB 0.000 27.777 27.740 0.062 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568