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 1ykn_1_B DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.194 123.012 122.820 -0.003 0.000 2.388 302 A HA 0.640 4.961 4.320 0.001 0.000 0.257 302 A C 0.313 177.901 177.584 0.006 0.000 1.095 302 A CA 0.600 52.638 52.037 0.002 0.000 0.791 302 A CB 0.182 19.181 19.000 -0.001 0.000 1.029 302 A HN 0.979 nan 8.150 nan 0.000 0.489 303 Q N 0.805 120.611 119.800 0.009 0.000 2.394 303 Q HA 0.509 4.849 4.340 0.001 0.000 0.273 303 Q C -0.747 175.262 176.000 0.015 0.000 1.089 303 Q CA -0.506 55.301 55.803 0.008 0.000 0.812 303 Q CB 1.184 29.922 28.738 -0.001 0.000 1.353 303 Q HN 0.808 nan 8.270 nan 0.000 0.438 304 D N 1.083 121.490 120.400 0.013 0.000 2.600 304 D HA 0.053 4.693 4.640 0.001 0.000 0.226 304 D C 0.214 176.510 176.300 -0.006 0.000 1.119 304 D CA 0.214 54.224 54.000 0.017 0.000 1.051 304 D CB -0.071 40.740 40.800 0.017 0.000 1.106 304 D HN 0.625 nan 8.370 nan 0.000 0.491 305 N N -0.325 118.365 118.700 -0.017 0.000 2.187 305 N HA 0.075 4.816 4.740 0.001 0.000 0.212 305 N C -0.417 175.037 175.510 -0.094 0.000 1.152 305 N CA -0.490 52.530 53.050 -0.050 0.000 0.872 305 N CB 0.718 39.177 38.487 -0.046 0.000 1.025 305 N HN -0.068 nan 8.380 nan 0.000 0.514 306 S N -0.130 115.511 115.700 -0.098 0.000 2.568 306 S HA 0.636 5.106 4.470 0.001 0.000 0.293 306 S C -1.040 173.434 174.600 -0.211 0.000 1.089 306 S CA -0.786 57.286 58.200 -0.213 0.000 0.945 306 S CB 1.730 64.779 63.200 -0.251 0.000 1.077 306 S HN 0.077 nan 8.310 nan 0.000 0.485 307 R N 0.993 121.283 120.500 -0.350 0.000 2.807 307 R HA 0.553 4.894 4.340 0.001 0.000 0.276 307 R C -1.737 174.306 176.300 -0.428 0.000 0.979 307 R CA -0.500 55.477 56.100 -0.205 0.000 0.928 307 R CB 1.107 31.337 30.300 -0.116 0.000 1.191 307 R HN 0.526 nan 8.270 nan 0.000 0.471 308 F N 0.207 120.179 119.950 0.035 0.000 2.482 308 F HA 0.297 4.825 4.527 0.001 0.000 0.331 308 F C 0.538 176.372 175.800 0.057 0.000 1.115 308 F CA -1.051 56.982 58.000 0.055 0.000 0.955 308 F CB 1.678 40.706 39.000 0.047 0.000 1.136 308 F HN 0.030 nan 8.300 nan 0.000 0.452 309 V N 5.117 125.155 119.914 0.208 0.000 2.625 309 V HA -0.143 3.978 4.120 0.001 0.000 0.305 309 V C 0.600 176.766 176.094 0.120 0.000 1.055 309 V CA -0.046 62.327 62.300 0.123 0.000 1.209 309 V CB -0.678 31.163 31.823 0.030 0.000 0.877 309 V HN 0.321 nan 8.190 nan 0.000 0.489 310 I N 5.731 126.356 120.570 0.092 0.000 2.752 310 I HA 0.029 4.199 4.170 0.001 0.000 0.289 310 I C 1.154 177.317 176.117 0.076 0.000 1.197 310 I CA 0.383 61.732 61.300 0.082 0.000 1.432 310 I CB -0.471 37.569 38.000 0.065 0.000 1.359 310 I HN 0.619 nan 8.210 nan 0.000 0.571 311 R N 3.697 124.252 120.500 0.092 0.000 2.537 311 R HA 0.010 4.350 4.340 0.001 0.000 0.280 311 R C -0.009 176.375 176.300 0.140 0.000 1.058 311 R CA -0.404 55.776 56.100 0.132 0.000 1.057 311 R CB 0.328 30.707 30.300 0.132 0.000 0.973 311 R HN 0.454 nan 8.270 nan 0.000 0.438 312 D N 2.821 123.321 120.400 0.166 0.000 2.402 312 D HA 0.024 4.664 4.640 0.001 0.000 0.235 312 D C 0.577 177.039 176.300 0.271 0.000 1.226 312 D CA 0.025 54.118 54.000 0.154 0.000 0.918 312 D CB 0.461 41.292 40.800 0.052 0.000 1.043 312 D HN 0.347 nan 8.370 nan 0.000 0.506 313 R N 2.242 122.868 120.500 0.210 0.000 2.341 313 R HA -0.003 4.338 4.340 0.001 0.000 0.213 313 R C 1.021 177.435 176.300 0.190 0.000 1.082 313 R CA 0.492 56.715 56.100 0.205 0.000 1.017 313 R CB 0.211 30.586 30.300 0.125 0.000 0.860 313 R HN 0.357 nan 8.270 nan 0.000 0.473 314 N N -0.804 118.008 118.700 0.187 0.000 2.325 314 N HA -0.092 4.649 4.740 0.001 0.000 0.182 314 N C 0.815 176.454 175.510 0.214 0.000 1.088 314 N CA 0.335 53.482 53.050 0.161 0.000 0.879 314 N CB 0.215 38.780 38.487 0.129 0.000 0.983 314 N HN 0.385 nan 8.380 nan 0.000 0.471 315 W N 2.059 123.367 121.300 0.013 0.000 2.488 315 W HA 0.009 4.669 4.660 -0.001 0.000 0.304 315 W C 0.532 177.001 176.519 -0.084 0.000 1.175 315 W CA 0.769 58.077 57.345 -0.062 0.000 1.365 315 W CB -0.390 29.000 29.460 -0.116 0.000 1.131 315 W HN -0.022 nan 8.180 nan 0.000 0.520 316 H N 1.660 120.858 119.070 0.214 0.000 2.895 316 H HA 0.034 4.591 4.556 0.002 0.000 0.371 316 H C -1.739 173.601 175.328 0.020 0.000 1.219 316 H CA -0.381 55.716 56.048 0.081 0.000 1.431 316 H CB -0.385 29.453 29.762 0.128 0.000 1.414 316 H HN -0.073 nan 8.280 nan 0.000 0.617 317 P HA 0.024 nan 4.420 nan 0.000 0.272 317 P C 0.155 177.518 177.300 0.104 0.000 1.223 317 P CA -0.359 62.790 63.100 0.082 0.000 0.784 317 P CB 1.107 32.856 31.700 0.082 0.000 0.923 318 K N 1.136 121.584 120.400 0.081 0.000 2.136 318 K HA 0.250 4.571 4.320 0.001 0.000 0.237 318 K C 1.490 178.134 176.600 0.072 0.000 1.048 318 K CA -0.214 56.117 56.287 0.073 0.000 0.880 318 K CB -0.089 32.445 32.500 0.058 0.000 1.105 318 K HN 0.452 nan 8.250 nan 0.000 0.507 319 A N 0.420 123.273 122.820 0.055 0.000 1.903 319 A HA -0.021 4.300 4.320 0.001 0.000 0.213 319 A C 0.699 178.304 177.584 0.036 0.000 1.185 319 A CA 0.639 52.703 52.037 0.045 0.000 0.628 319 A CB -0.038 18.980 19.000 0.030 0.000 0.830 319 A HN 0.395 nan 8.150 nan 0.000 0.446 320 L N 1.908 123.150 121.223 0.031 0.000 2.262 320 L HA 0.520 4.861 4.340 0.001 0.000 0.288 320 L C -0.522 176.370 176.870 0.037 0.000 1.035 320 L CA 0.503 55.355 54.840 0.019 0.000 0.820 320 L CB 1.115 43.181 42.059 0.011 0.000 1.204 320 L HN 0.195 nan 8.230 nan 0.000 0.424 321 T N 2.712 117.296 114.554 0.051 0.000 3.135 321 T HA 0.375 4.726 4.350 0.001 0.000 0.357 321 T C -2.139 172.609 174.700 0.080 0.000 1.112 321 T CA -1.254 60.894 62.100 0.081 0.000 1.290 321 T CB 0.916 69.865 68.868 0.135 0.000 1.018 321 T HN 0.395 nan 8.240 nan 0.000 0.527 322 P HA -0.077 nan 4.420 nan 0.000 0.220 322 P C 0.899 178.228 177.300 0.048 0.000 1.144 322 P CA 0.981 64.098 63.100 0.029 0.000 0.800 322 P CB 0.156 31.863 31.700 0.011 0.000 0.772 323 D N -2.096 118.349 120.400 0.076 0.000 2.224 323 D HA -0.131 4.510 4.640 0.001 0.000 0.205 323 D C 0.536 176.933 176.300 0.162 0.000 0.965 323 D CA 0.771 54.819 54.000 0.080 0.000 0.852 323 D CB -0.659 40.178 40.800 0.062 0.000 0.947 323 D HN 0.230 nan 8.370 nan 0.000 0.494 324 Y N 2.649 122.984 120.300 0.058 0.000 2.627 324 Y HA 0.157 4.707 4.550 0.001 0.000 0.347 324 Y C 1.091 177.041 175.900 0.083 0.000 1.099 324 Y CA -0.960 57.216 58.100 0.126 0.000 1.408 324 Y CB -0.317 38.234 38.460 0.152 0.000 1.247 324 Y HN -0.256 nan 8.280 nan 0.000 0.506 325 K N 1.655 122.119 120.400 0.107 0.000 2.074 325 K HA -0.173 4.148 4.320 0.001 0.000 0.209 325 K C 1.633 178.150 176.600 -0.139 0.000 1.048 325 K CA 2.123 58.390 56.287 -0.033 0.000 0.926 325 K CB -0.000 32.480 32.500 -0.033 0.000 0.713 325 K HN 0.533 nan 8.250 nan 0.000 0.444 326 T N 0.678 115.082 114.554 -0.249 0.000 2.962 326 T HA -0.091 4.259 4.350 0.001 0.000 0.270 326 T C 1.941 176.408 174.700 -0.388 0.000 1.088 326 T CA 1.381 63.311 62.100 -0.284 0.000 1.127 326 T CB -0.161 68.584 68.868 -0.204 0.000 0.883 326 T HN 0.396 nan 8.240 nan 0.000 0.493 327 S N 1.103 116.475 115.700 -0.547 0.000 2.447 327 S HA -0.001 4.469 4.470 0.001 0.000 0.233 327 S C 1.965 176.472 174.600 -0.155 0.000 1.006 327 S CA 0.407 58.404 58.200 -0.338 0.000 0.957 327 S CB -0.665 62.388 63.200 -0.244 0.000 0.773 327 S HN 0.478 nan 8.310 nan 0.000 0.507 328 I N 2.187 122.681 120.570 -0.127 0.000 2.118 328 I HA -0.202 3.969 4.170 0.001 0.000 0.241 328 I C 2.844 178.930 176.117 -0.053 0.000 1.070 328 I CA 1.631 62.890 61.300 -0.069 0.000 1.327 328 I CB -0.448 37.519 38.000 -0.055 0.000 1.034 328 I HN 0.472 nan 8.210 nan 0.000 0.405 329 A N -0.216 122.569 122.820 -0.057 0.000 2.251 329 A HA 0.089 4.410 4.320 0.001 0.000 0.209 329 A C 1.683 179.245 177.584 -0.037 0.000 1.187 329 A CA 0.308 52.322 52.037 -0.039 0.000 0.823 329 A CB -0.221 18.759 19.000 -0.035 0.000 0.846 329 A HN 0.331 nan 8.150 nan 0.000 0.486 330 R N 0.579 121.048 120.500 -0.051 0.000 2.700 330 R HA 0.187 4.528 4.340 0.001 0.000 0.377 330 R C -0.776 175.506 176.300 -0.029 0.000 1.130 330 R CA 0.307 56.384 56.100 -0.039 0.000 1.055 330 R CB 0.451 30.721 30.300 -0.051 0.000 1.387 330 R HN 0.458 nan 8.270 nan 0.000 0.580 331 S N 0.094 115.779 115.700 -0.024 0.000 2.557 331 S HA 0.546 5.017 4.470 0.001 0.000 0.291 331 S C -2.605 171.992 174.600 -0.004 0.000 1.116 331 S CA -1.743 56.451 58.200 -0.010 0.000 0.992 331 S CB 2.105 65.300 63.200 -0.010 0.000 1.028 331 S HN -0.077 nan 8.310 nan 0.000 0.484 332 P HA 0.305 nan 4.420 nan 0.000 0.268 332 P C 0.217 177.520 177.300 0.005 0.000 1.205 332 P CA -0.480 62.623 63.100 0.004 0.000 0.771 332 P CB 0.516 32.220 31.700 0.007 0.000 0.858 333 R N 0.463 120.966 120.500 0.004 0.000 2.290 333 R HA 0.120 4.461 4.340 0.001 0.000 0.197 333 R C 0.700 177.005 176.300 0.007 0.000 0.913 333 R CA 0.389 56.492 56.100 0.005 0.000 1.040 333 R CB 0.232 30.533 30.300 0.003 0.000 0.992 333 R HN 0.594 nan 8.270 nan 0.000 0.500 334 Q N 0.184 119.989 119.800 0.008 0.000 2.212 334 Q HA 0.444 4.785 4.340 0.001 0.000 0.238 334 Q C -0.314 175.693 176.000 0.012 0.000 0.955 334 Q CA -0.391 55.417 55.803 0.009 0.000 0.906 334 Q CB 1.260 30.003 28.738 0.008 0.000 1.215 334 Q HN 0.029 nan 8.270 nan 0.000 0.478 335 A N 1.442 124.270 122.820 0.013 0.000 2.407 335 A HA 0.328 4.649 4.320 0.001 0.000 0.248 335 A C 0.108 177.701 177.584 0.015 0.000 1.082 335 A CA -0.457 51.590 52.037 0.016 0.000 0.785 335 A CB 0.058 19.068 19.000 0.017 0.000 1.020 335 A HN 0.665 nan 8.150 nan 0.000 0.489 336 L N 1.968 123.201 121.223 0.017 0.000 2.525 336 L HA 0.065 4.406 4.340 0.001 0.000 0.278 336 L C -0.151 176.729 176.870 0.017 0.000 1.218 336 L CA -0.222 54.628 54.840 0.017 0.000 0.878 336 L CB 0.308 42.378 42.059 0.019 0.000 1.127 336 L HN 0.409 nan 8.230 nan 0.000 0.492 337 V N 3.257 123.180 119.914 0.016 0.000 2.408 337 V HA 0.065 4.186 4.120 0.001 0.000 0.267 337 V C 0.592 176.697 176.094 0.019 0.000 1.047 337 V CA -0.233 62.077 62.300 0.017 0.000 0.937 337 V CB 1.165 32.996 31.823 0.015 0.000 0.999 337 V HN 0.805 nan 8.190 nan 0.000 0.472 338 S N 6.657 122.370 115.700 0.022 0.000 2.549 338 S HA 0.444 4.915 4.470 0.001 0.000 0.286 338 S C -0.056 174.559 174.600 0.025 0.000 1.314 338 S CA -0.088 58.127 58.200 0.026 0.000 1.062 338 S CB 0.062 63.279 63.200 0.028 0.000 0.865 338 S HN 0.684 nan 8.310 nan 0.000 0.498 339 I N 0.695 121.282 120.570 0.028 0.000 2.686 339 I HA 0.636 4.807 4.170 0.001 0.000 0.295 339 I C -2.558 173.580 176.117 0.035 0.000 1.114 339 I CA -2.611 58.706 61.300 0.028 0.000 1.038 339 I CB 1.741 39.755 38.000 0.024 0.000 1.238 339 I HN 0.339 nan 8.210 nan 0.000 0.420 340 P HA 0.178 nan 4.420 nan 0.000 0.271 340 P C -0.999 176.329 177.300 0.047 0.000 1.218 340 P CA -0.146 62.980 63.100 0.043 0.000 0.780 340 P CB 0.733 32.456 31.700 0.039 0.000 0.901 341 Q N 0.834 120.670 119.800 0.060 0.000 2.274 341 Q HA 0.245 4.586 4.340 0.001 0.000 0.280 341 Q C 0.668 176.704 176.000 0.061 0.000 1.047 341 Q CA 0.194 56.040 55.803 0.073 0.000 0.907 341 Q CB 0.385 29.189 28.738 0.110 0.000 1.171 341 Q HN 0.618 nan 8.270 nan 0.000 0.381 342 S N 1.628 117.360 115.700 0.054 0.000 2.823 342 S HA 0.393 4.864 4.470 0.001 0.000 0.316 342 S C 0.733 175.362 174.600 0.048 0.000 1.116 342 S CA -0.908 57.318 58.200 0.044 0.000 0.911 342 S CB 0.476 63.696 63.200 0.032 0.000 1.276 342 S HN 0.733 nan 8.310 nan 0.000 0.565 343 I N 1.006 121.598 120.570 0.037 0.000 2.493 343 I HA -0.113 4.057 4.170 0.001 0.000 0.254 343 I C 2.077 178.213 176.117 0.032 0.000 1.160 343 I CA 1.165 62.487 61.300 0.037 0.000 1.445 343 I CB -0.365 37.649 38.000 0.025 0.000 1.086 343 I HN 0.717 nan 8.210 nan 0.000 0.433 344 S N 0.618 116.333 115.700 0.024 0.000 2.400 344 S HA -0.192 4.279 4.470 0.001 0.000 0.232 344 S C 1.544 176.152 174.600 0.013 0.000 1.025 344 S CA 1.624 59.833 58.200 0.016 0.000 0.993 344 S CB -0.133 63.075 63.200 0.013 0.000 0.808 344 S HN 0.514 nan 8.310 nan 0.000 0.478 345 E N -0.223 119.991 120.200 0.023 0.000 2.460 345 E HA 0.077 4.428 4.350 0.001 0.000 0.200 345 E C 1.634 178.242 176.600 0.013 0.000 1.011 345 E CA 0.570 56.975 56.400 0.007 0.000 0.912 345 E CB 0.224 29.936 29.700 0.019 0.000 0.953 345 E HN 0.568 nan 8.360 nan 0.000 0.494 346 T N -2.282 112.322 114.554 0.083 0.000 3.092 346 T HA 0.152 4.503 4.350 0.001 0.000 0.258 346 T C 0.753 175.563 174.700 0.183 0.000 1.031 346 T CA 0.028 62.256 62.100 0.213 0.000 0.925 346 T CB -0.167 68.888 68.868 0.312 0.000 1.036 346 T HN 0.089 nan 8.240 nan 0.000 0.544 347 T N -1.871 112.722 114.554 0.065 0.000 2.910 347 T HA 0.838 5.188 4.350 0.001 0.000 0.287 347 T C -0.022 174.672 174.700 -0.009 0.000 1.050 347 T CA -0.496 61.630 62.100 0.044 0.000 1.011 347 T CB 1.898 70.784 68.868 0.030 0.000 1.195 347 T HN 0.631 nan 8.240 nan 0.000 0.540 348 G N 0.421 109.207 108.800 -0.023 0.000 2.466 348 G HA2 0.591 4.552 3.960 0.001 0.000 0.291 348 G HA3 0.591 4.552 3.960 0.001 0.000 0.291 348 G C -3.147 171.688 174.900 -0.108 0.000 1.460 348 G CA -1.020 44.049 45.100 -0.052 0.000 0.791 348 G HN 0.808 nan 8.290 nan 0.000 0.505 349 P HA 0.223 nan 4.420 nan 0.000 0.269 349 P C -1.026 175.958 177.300 -0.527 0.000 1.209 349 P CA -0.312 62.519 63.100 -0.447 0.000 0.776 349 P CB 1.120 32.381 31.700 -0.732 0.000 0.876 350 N N 1.814 120.212 118.700 -0.505 0.000 2.372 350 N HA 0.197 4.938 4.740 0.001 0.000 0.285 350 N C -0.885 174.382 175.510 -0.406 0.000 1.008 350 N CA -0.614 52.257 53.050 -0.300 0.000 0.880 350 N CB 0.545 38.945 38.487 -0.145 0.000 1.239 350 N HN 0.220 nan 8.380 nan 0.000 0.484 351 F N 1.448 121.409 119.950 0.019 0.000 2.647 351 F HA 0.235 4.762 4.527 0.001 0.000 0.300 351 F C 1.993 177.816 175.800 0.039 0.000 1.106 351 F CA -0.382 57.642 58.000 0.040 0.000 1.313 351 F CB 0.447 39.518 39.000 0.118 0.000 1.007 351 F HN 0.423 nan 8.300 nan 0.000 0.536 352 S N -0.467 115.247 115.700 0.024 0.000 2.392 352 S HA -0.269 4.202 4.470 0.001 0.000 0.232 352 S C 1.215 175.706 174.600 -0.182 0.000 1.041 352 S CA 1.697 59.819 58.200 -0.130 0.000 1.026 352 S CB -0.482 62.470 63.200 -0.414 0.000 0.845 352 S HN 0.583 nan 8.310 nan 0.000 0.465 353 H N -0.576 118.579 119.070 0.143 0.000 2.517 353 H HA 0.364 4.921 4.556 0.001 0.000 0.282 353 H C -0.049 175.307 175.328 0.047 0.000 1.023 353 H CA -0.631 55.471 56.048 0.091 0.000 1.169 353 H CB 0.086 29.877 29.762 0.048 0.000 1.454 353 H HN 0.163 nan 8.280 nan 0.000 0.556 354 L N 1.454 122.716 121.223 0.065 0.000 2.426 354 L HA 0.296 4.637 4.340 0.001 0.000 0.271 354 L C 0.795 177.472 176.870 -0.320 0.000 1.169 354 L CA -0.052 54.688 54.840 -0.166 0.000 0.836 354 L CB 0.724 42.585 42.059 -0.330 0.000 1.112 354 L HN 0.157 nan 8.230 nan 0.000 0.465 355 G N 4.735 113.372 108.800 -0.272 0.000 2.475 355 G HA2 0.363 4.324 3.960 0.001 0.000 0.322 355 G HA3 0.363 4.324 3.960 0.001 0.000 0.322 355 G C -0.709 174.053 174.900 -0.230 0.000 1.044 355 G CA -0.401 44.615 45.100 -0.140 0.000 1.047 355 G HN 0.445 nan 8.290 nan 0.000 0.436 356 F N 1.841 121.815 119.950 0.040 0.000 2.443 356 F HA 0.411 4.939 4.527 0.001 0.000 0.353 356 F C 1.482 177.300 175.800 0.031 0.000 1.101 356 F CA 0.081 58.104 58.000 0.039 0.000 1.226 356 F CB 1.145 40.169 39.000 0.039 0.000 1.140 356 F HN 0.523 nan 8.300 nan 0.000 0.557 357 G N 1.055 109.960 108.800 0.176 0.000 2.699 357 G HA2 0.324 4.285 3.960 0.001 0.000 0.246 357 G HA3 0.324 4.285 3.960 0.001 0.000 0.246 357 G C 0.765 175.731 174.900 0.111 0.000 1.219 357 G CA -0.081 45.081 45.100 0.103 0.000 0.866 357 G HN 0.896 nan 8.290 nan 0.000 0.572 358 A N -0.715 122.083 122.820 -0.037 0.000 2.016 358 A HA 0.038 4.359 4.320 0.001 0.000 0.217 358 A C 1.691 179.259 177.584 -0.028 0.000 1.162 358 A CA 1.073 53.047 52.037 -0.106 0.000 0.662 358 A CB -0.246 18.544 19.000 -0.350 0.000 0.812 358 A HN 0.614 nan 8.150 nan 0.000 0.450 359 H N -0.019 119.150 119.070 0.165 0.000 2.519 359 H HA 0.119 4.676 4.556 0.001 0.000 0.289 359 H C 0.390 175.798 175.328 0.134 0.000 1.040 359 H CA 0.008 56.122 56.048 0.110 0.000 1.165 359 H CB -0.035 29.762 29.762 0.057 0.000 1.462 359 H HN 0.416 nan 8.280 nan 0.000 0.555 360 D N 0.055 120.659 120.400 0.340 0.000 2.221 360 D HA -0.139 4.502 4.640 0.001 0.000 0.204 360 D C 1.619 178.148 176.300 0.382 0.000 0.982 360 D CA 1.198 55.399 54.000 0.335 0.000 0.857 360 D CB -0.156 40.876 40.800 0.387 0.000 0.934 360 D HN 0.769 nan 8.370 nan 0.000 0.475 361 H N -2.393 116.831 119.070 0.257 0.000 2.551 361 H HA 0.260 4.816 4.556 0.001 0.000 0.271 361 H C -0.215 175.340 175.328 0.378 0.000 0.984 361 H CA -0.393 55.876 56.048 0.368 0.000 1.164 361 H CB 0.336 30.123 29.762 0.042 0.000 1.437 361 H HN -0.201 nan 8.280 nan 0.000 0.550 362 D N 1.204 121.480 120.400 -0.206 0.000 2.464 362 D HA 0.088 4.729 4.640 0.001 0.000 0.243 362 D C 0.212 176.517 176.300 0.009 0.000 1.104 362 D CA -0.597 53.300 54.000 -0.170 0.000 0.883 362 D CB 1.174 41.781 40.800 -0.322 0.000 1.050 362 D HN 0.213 nan 8.370 nan 0.000 0.524 363 L N 3.524 124.796 121.223 0.082 0.000 2.599 363 L HA 0.047 4.388 4.340 0.001 0.000 0.230 363 L C 1.849 178.804 176.870 0.143 0.000 1.141 363 L CA 0.333 55.213 54.840 0.066 0.000 0.877 363 L CB -0.080 42.017 42.059 0.063 0.000 1.009 363 L HN 0.430 nan 8.230 nan 0.000 0.447 364 L N -1.294 120.000 121.223 0.117 0.000 2.341 364 L HA 0.044 4.385 4.340 0.001 0.000 0.214 364 L C 1.683 178.588 176.870 0.058 0.000 1.115 364 L CA 1.467 56.379 54.840 0.121 0.000 0.820 364 L CB -0.232 41.868 42.059 0.069 0.000 0.944 364 L HN 0.230 nan 8.230 nan 0.000 0.452 365 L N -1.048 120.168 121.223 -0.011 0.000 2.878 365 L HA 0.141 4.482 4.340 0.001 0.000 0.253 365 L C 1.331 178.200 176.870 -0.001 0.000 1.135 365 L CA 0.031 54.827 54.840 -0.074 0.000 0.943 365 L CB -0.067 41.783 42.059 -0.347 0.000 1.307 365 L HN 0.253 nan 8.230 nan 0.000 0.545 366 N N -0.064 118.680 118.700 0.073 0.000 2.521 366 N HA -0.133 4.608 4.740 0.001 0.000 0.188 366 N C 1.094 176.708 175.510 0.174 0.000 1.146 366 N CA 0.643 53.775 53.050 0.137 0.000 0.893 366 N CB -0.075 38.499 38.487 0.145 0.000 0.975 366 N HN 0.297 nan 8.380 nan 0.000 0.451 367 F N 1.321 121.254 119.950 -0.029 0.000 2.485 367 F HA 0.303 4.831 4.527 0.002 0.000 0.274 367 F C 0.226 176.024 175.800 -0.003 0.000 0.963 367 F CA -0.052 57.926 58.000 -0.037 0.000 1.169 367 F CB -0.334 38.618 39.000 -0.079 0.000 1.145 367 F HN 0.136 nan 8.300 nan 0.000 0.682 368 N N 2.055 120.860 118.700 0.175 0.000 2.585 368 N HA -0.273 4.468 4.740 0.001 0.000 0.304 368 N C -0.784 174.696 175.510 -0.051 0.000 1.325 368 N CA 0.792 53.880 53.050 0.062 0.000 0.678 368 N CB -0.587 37.928 38.487 0.046 0.000 1.015 368 N HN 0.647 nan 8.380 nan 0.000 0.518 369 N N 2.221 120.904 118.700 -0.027 0.000 2.238 369 N HA 0.173 4.913 4.740 0.001 0.000 0.235 369 N C 1.023 176.530 175.510 -0.005 0.000 1.209 369 N CA 0.470 53.485 53.050 -0.059 0.000 0.879 369 N CB 1.172 39.596 38.487 -0.104 0.000 1.136 369 N HN 0.762 nan 8.380 nan 0.000 0.517 370 G N -0.389 108.420 108.800 0.015 0.000 3.758 370 G HA2 0.039 4.000 3.960 0.001 0.000 0.206 370 G HA3 0.039 4.000 3.960 0.001 0.000 0.206 370 G C 0.217 175.134 174.900 0.028 0.000 0.946 370 G CA 0.142 45.255 45.100 0.020 0.000 0.885 370 G HN 0.466 nan 8.290 nan 0.000 0.392 371 G N -0.570 108.258 108.800 0.046 0.000 2.772 371 G HA2 0.603 4.564 3.960 0.001 0.000 0.284 371 G HA3 0.603 4.564 3.960 0.001 0.000 0.284 371 G C -1.925 173.012 174.900 0.062 0.000 1.217 371 G CA -0.534 44.593 45.100 0.045 0.000 0.831 371 G HN 0.521 nan 8.290 nan 0.000 0.523 372 L N 1.785 123.041 121.223 0.054 0.000 2.334 372 L HA 0.608 4.949 4.340 0.001 0.000 0.275 372 L C -1.981 174.930 176.870 0.069 0.000 1.036 372 L CA -2.196 52.681 54.840 0.061 0.000 0.807 372 L CB 1.165 43.246 42.059 0.038 0.000 1.231 372 L HN 0.227 nan 8.230 nan 0.000 0.438 373 P HA 0.267 nan 4.420 nan 0.000 0.274 373 P C -0.485 176.803 177.300 -0.020 0.000 1.231 373 P CA -0.169 62.965 63.100 0.057 0.000 0.790 373 P CB 0.573 32.321 31.700 0.080 0.000 0.951 374 I N 1.302 121.839 120.570 -0.054 0.000 2.371 374 I HA 0.582 4.753 4.170 0.001 0.000 0.290 374 I C 0.969 177.010 176.117 -0.127 0.000 1.028 374 I CA 0.802 62.061 61.300 -0.067 0.000 1.345 374 I CB 0.417 38.387 38.000 -0.050 0.000 1.407 374 I HN 0.557 nan 8.210 nan 0.000 0.501 375 G N 4.672 113.407 108.800 -0.109 0.000 2.352 375 G HA2 0.049 4.009 3.960 0.001 0.000 0.302 375 G HA3 0.049 4.009 3.960 0.001 0.000 0.302 375 G C -1.481 173.360 174.900 -0.098 0.000 1.370 375 G CA -1.010 44.008 45.100 -0.137 0.000 0.918 375 G HN 0.524 nan 8.290 nan 0.000 0.610 376 E N 0.763 120.904 120.200 -0.099 0.000 2.299 376 E HA 0.294 4.645 4.350 0.001 0.000 0.272 376 E C 0.347 176.927 176.600 -0.033 0.000 1.043 376 E CA -0.029 56.336 56.400 -0.058 0.000 0.895 376 E CB 0.874 30.535 29.700 -0.066 0.000 1.011 376 E HN 0.375 nan 8.360 nan 0.000 0.432 377 R N 3.341 123.840 120.500 -0.001 0.000 2.438 377 R HA 0.451 4.792 4.340 0.001 0.000 0.287 377 R C 0.244 176.584 176.300 0.068 0.000 1.077 377 R CA -0.067 56.050 56.100 0.028 0.000 1.034 377 R CB 0.213 30.532 30.300 0.030 0.000 0.993 377 R HN 0.561 nan 8.270 nan 0.000 0.459 378 I N -1.214 119.422 120.570 0.110 0.000 2.787 378 I HA 0.429 4.600 4.170 0.001 0.000 0.294 378 I C -0.943 175.298 176.117 0.207 0.000 1.365 378 I CA -1.101 60.305 61.300 0.177 0.000 1.029 378 I CB 1.872 40.032 38.000 0.266 0.000 1.313 378 I HN 0.458 nan 8.210 nan 0.000 0.431 379 I N 4.959 125.657 120.570 0.213 0.000 2.331 379 I HA 0.418 4.589 4.170 0.001 0.000 0.292 379 I C -0.527 175.770 176.117 0.301 0.000 0.998 379 I CA -0.946 60.489 61.300 0.226 0.000 1.267 379 I CB 1.853 39.946 38.000 0.154 0.000 1.386 379 I HN 0.327 nan 8.210 nan 0.000 0.476 380 V N 6.593 126.735 119.914 0.379 0.000 2.357 380 V HA 0.752 4.872 4.120 0.001 0.000 0.284 380 V C 0.125 176.455 176.094 0.394 0.000 1.018 380 V CA -0.226 62.341 62.300 0.444 0.000 0.841 380 V CB 1.267 33.416 31.823 0.543 0.000 0.991 380 V HN 0.870 nan 8.190 nan 0.000 0.437 381 A N 3.764 126.690 122.820 0.176 0.000 2.532 381 A HA 1.084 5.404 4.320 0.001 0.000 0.290 381 A C -0.051 177.329 177.584 -0.339 0.000 1.143 381 A CA -0.088 51.829 52.037 -0.199 0.000 0.728 381 A CB 2.211 21.148 19.000 -0.105 0.000 1.317 381 A HN 1.437 nan 8.150 nan 0.000 0.414 382 G N -0.561 107.821 108.800 -0.697 0.000 2.341 382 G HA2 0.533 4.493 3.960 0.001 0.000 0.299 382 G HA3 0.533 4.493 3.960 0.001 0.000 0.299 382 G C -1.647 173.132 174.900 -0.202 0.000 1.274 382 G CA -0.674 44.260 45.100 -0.277 0.000 0.853 382 G HN 0.754 nan 8.290 nan 0.000 0.493 383 R N -0.763 119.692 120.500 -0.074 0.000 2.686 383 R HA 0.666 5.007 4.340 0.001 0.000 0.286 383 R C -1.389 174.873 176.300 -0.063 0.000 0.969 383 R CA -0.595 55.371 56.100 -0.224 0.000 0.898 383 R CB 2.329 32.351 30.300 -0.463 0.000 1.183 383 R HN 0.391 nan 8.270 nan 0.000 0.456 384 V N 5.207 125.093 119.914 -0.046 0.000 2.357 384 V HA 0.375 4.496 4.120 0.001 0.000 0.284 384 V C 0.009 176.069 176.094 -0.056 0.000 1.018 384 V CA -0.604 61.685 62.300 -0.018 0.000 0.841 384 V CB 1.255 33.102 31.823 0.040 0.000 0.991 384 V HN 0.576 nan 8.190 nan 0.000 0.437 385 V N 1.547 121.430 119.914 -0.052 0.000 3.046 385 V HA 0.853 4.973 4.120 0.001 0.000 0.316 385 V C -0.504 175.594 176.094 0.007 0.000 1.104 385 V CA -0.799 61.484 62.300 -0.029 0.000 1.006 385 V CB 2.222 34.018 31.823 -0.045 0.000 1.058 385 V HN 0.767 nan 8.190 nan 0.000 0.440 386 D N 0.793 121.219 120.400 0.044 0.000 2.539 386 D HA 0.259 4.900 4.640 0.001 0.000 0.276 386 D C 0.705 177.015 176.300 0.016 0.000 1.206 386 D CA -0.504 53.538 54.000 0.070 0.000 1.081 386 D CB 0.950 41.840 40.800 0.150 0.000 1.142 386 D HN 0.601 nan 8.370 nan 0.000 0.595 387 Q N -1.539 118.233 119.800 -0.047 0.000 2.364 387 Q HA -0.084 4.257 4.340 0.001 0.000 0.207 387 Q C 0.879 176.721 176.000 -0.263 0.000 0.970 387 Q CA 0.906 56.596 55.803 -0.188 0.000 0.888 387 Q CB -0.260 28.313 28.738 -0.274 0.000 0.951 387 Q HN 0.504 nan 8.270 nan 0.000 0.469 388 Y N -0.870 119.419 120.300 -0.019 0.000 2.490 388 Y HA 0.140 4.691 4.550 0.002 0.000 0.281 388 Y C 1.552 177.438 175.900 -0.024 0.000 1.174 388 Y CA 0.373 58.459 58.100 -0.024 0.000 1.295 388 Y CB 0.570 39.015 38.460 -0.025 0.000 1.062 388 Y HN 0.192 nan 8.280 nan 0.000 0.522 389 G N 0.679 109.528 108.800 0.082 0.000 2.157 389 G HA2 -0.317 3.644 3.960 0.001 0.000 0.248 389 G HA3 -0.317 3.644 3.960 0.001 0.000 0.248 389 G C 0.254 175.177 174.900 0.038 0.000 0.979 389 G CA 0.016 45.140 45.100 0.039 0.000 0.650 389 G HN 0.333 nan 8.290 nan 0.000 0.529 390 K N 1.452 121.890 120.400 0.064 0.000 2.312 390 K HA 0.452 4.773 4.320 0.001 0.000 0.287 390 K C -2.130 174.479 176.600 0.015 0.000 1.062 390 K CA -1.875 54.435 56.287 0.038 0.000 0.934 390 K CB 1.101 33.632 32.500 0.052 0.000 1.027 390 K HN 0.052 nan 8.250 nan 0.000 0.478 391 P HA -0.077 nan 4.420 nan 0.000 0.266 391 P C -0.783 176.513 177.300 -0.005 0.000 1.193 391 P CA -0.218 62.859 63.100 -0.037 0.000 0.770 391 P CB 0.523 32.187 31.700 -0.061 0.000 0.836 392 V N 4.860 124.771 119.914 -0.005 0.000 2.277 392 V HA 0.268 4.389 4.120 0.001 0.000 0.269 392 V C -1.859 174.251 176.094 0.027 0.000 1.036 392 V CA -1.726 60.592 62.300 0.029 0.000 0.821 392 V CB 0.792 32.647 31.823 0.052 0.000 1.052 392 V HN 0.573 nan 8.190 nan 0.000 0.462 393 P HA 0.319 nan 4.420 nan 0.000 0.282 393 P C -0.110 177.216 177.300 0.043 0.000 1.249 393 P CA -0.352 62.766 63.100 0.031 0.000 0.806 393 P CB 0.481 32.196 31.700 0.025 0.000 0.984 394 N N -2.300 116.424 118.700 0.041 0.000 2.754 394 N HA -0.133 4.608 4.740 0.001 0.000 0.248 394 N C -0.324 175.244 175.510 0.097 0.000 1.093 394 N CA 0.747 53.828 53.050 0.052 0.000 0.699 394 N CB -1.804 36.707 38.487 0.040 0.000 1.016 394 N HN 0.450 nan 8.380 nan 0.000 0.552 395 T N 0.213 114.826 114.554 0.099 0.000 2.943 395 T HA 0.605 4.956 4.350 0.001 0.000 0.284 395 T C -0.440 174.346 174.700 0.144 0.000 1.015 395 T CA -0.692 61.495 62.100 0.146 0.000 1.042 395 T CB 1.183 70.121 68.868 0.117 0.000 1.055 395 T HN 0.227 nan 8.240 nan 0.000 0.500 396 L N 4.355 125.694 121.223 0.193 0.000 2.312 396 L HA 0.706 5.047 4.340 0.001 0.000 0.281 396 L C -1.193 175.725 176.870 0.079 0.000 1.070 396 L CA -0.138 54.768 54.840 0.110 0.000 0.805 396 L CB 1.108 43.130 42.059 -0.062 0.000 1.174 396 L HN 0.363 nan 8.230 nan 0.000 0.434 397 V N 4.867 124.831 119.914 0.083 0.000 2.447 397 V HA 0.469 4.590 4.120 0.001 0.000 0.292 397 V C -0.465 175.729 176.094 0.167 0.000 1.021 397 V CA -0.625 61.741 62.300 0.110 0.000 0.850 397 V CB 1.261 33.116 31.823 0.054 0.000 1.005 397 V HN 0.812 nan 8.190 nan 0.000 0.426 398 E N 4.940 125.176 120.200 0.061 0.000 2.195 398 E HA 0.824 5.175 4.350 0.001 0.000 0.271 398 E C -0.662 175.820 176.600 -0.197 0.000 0.923 398 E CA -0.803 55.613 56.400 0.028 0.000 0.790 398 E CB 2.400 32.154 29.700 0.091 0.000 1.155 398 E HN 0.734 nan 8.360 nan 0.000 0.402 399 M N 0.484 119.883 119.600 -0.333 0.000 2.575 399 M HA 0.765 5.246 4.480 0.001 0.000 0.284 399 M C -1.858 174.414 176.300 -0.047 0.000 1.253 399 M CA -0.693 54.275 55.300 -0.552 0.000 0.861 399 M CB 1.370 33.161 32.600 -1.348 0.000 1.733 399 M HN 0.567 nan 8.290 nan 0.000 0.462 400 W N 0.062 121.207 121.300 -0.259 0.000 3.248 400 W HA 0.808 5.469 4.660 0.002 0.000 0.311 400 W C -1.981 174.528 176.519 -0.017 0.000 1.258 400 W CA -0.519 56.739 57.345 -0.145 0.000 1.191 400 W CB 0.750 30.136 29.460 -0.124 0.000 1.389 400 W HN 1.169 nan 8.180 nan 0.000 0.561 401 Q N 1.391 121.258 119.800 0.111 0.000 2.756 401 Q HA 0.741 5.082 4.340 0.001 0.000 0.295 401 Q C -1.062 175.032 176.000 0.157 0.000 0.903 401 Q CA -1.187 54.651 55.803 0.059 0.000 0.768 401 Q CB 1.420 30.172 28.738 0.022 0.000 1.472 401 Q HN 0.959 nan 8.270 nan 0.000 0.416 402 A N 1.253 124.136 122.820 0.105 0.000 2.310 402 A HA 0.432 4.752 4.320 0.001 0.000 0.260 402 A C -0.015 177.675 177.584 0.177 0.000 1.112 402 A CA 0.218 52.331 52.037 0.126 0.000 0.804 402 A CB -0.204 18.846 19.000 0.084 0.000 1.081 402 A HN 0.824 nan 8.150 nan 0.000 0.499 403 N N -1.037 117.716 118.700 0.088 0.000 2.418 403 N HA 0.397 5.138 4.740 0.001 0.000 0.283 403 N C 0.740 176.125 175.510 -0.208 0.000 1.267 403 N CA 0.162 53.095 53.050 -0.194 0.000 0.975 403 N CB 0.330 38.767 38.487 -0.083 0.000 1.167 403 N HN 0.622 nan 8.380 nan 0.000 0.581 404 A N -1.459 121.184 122.820 -0.294 0.000 2.178 404 A HA 0.085 4.406 4.320 0.001 0.000 0.218 404 A C 1.616 179.164 177.584 -0.060 0.000 1.157 404 A CA 1.443 53.370 52.037 -0.183 0.000 0.689 404 A CB -1.316 17.570 19.000 -0.191 0.000 0.787 404 A HN 0.828 nan 8.150 nan 0.000 0.465 405 G N -2.568 106.231 108.800 -0.001 0.000 3.159 405 G HA2 0.395 4.356 3.960 0.001 0.000 0.232 405 G HA3 0.395 4.356 3.960 0.001 0.000 0.232 405 G C 1.039 176.091 174.900 0.254 0.000 1.116 405 G CA 0.427 45.591 45.100 0.106 0.000 0.767 405 G HN 1.519 nan 8.290 nan 0.000 0.547 406 G N -0.231 108.689 108.800 0.200 0.000 2.157 406 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 406 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 406 G C 0.404 175.412 174.900 0.179 0.000 0.979 406 G CA 0.260 45.534 45.100 0.290 0.000 0.650 406 G HN 0.680 nan 8.290 nan 0.000 0.529 407 R N 1.189 121.787 120.500 0.164 0.000 2.308 407 R HA 0.619 4.960 4.340 0.001 0.000 0.305 407 R C 0.156 176.479 176.300 0.037 0.000 1.053 407 R CA -0.251 55.911 56.100 0.103 0.000 0.957 407 R CB 0.409 30.764 30.300 0.091 0.000 1.022 407 R HN 0.423 nan 8.270 nan 0.000 0.461 408 E N 2.356 122.546 120.200 -0.017 0.000 2.214 408 E HA 0.246 4.596 4.350 0.001 0.000 0.274 408 E C -0.544 176.075 176.600 0.031 0.000 0.977 408 E CA -0.830 55.574 56.400 0.006 0.000 0.827 408 E CB 1.529 31.203 29.700 -0.042 0.000 1.130 408 E HN 0.335 nan 8.360 nan 0.000 0.394 409 R N 3.146 123.656 120.500 0.018 0.000 3.701 409 R HA 0.061 4.402 4.340 0.001 0.000 0.210 409 R C -0.877 175.434 176.300 0.019 0.000 1.598 409 R CA 0.039 56.127 56.100 -0.019 0.000 1.427 409 R CB -0.302 29.913 30.300 -0.141 0.000 1.339 409 R HN 0.431 nan 8.270 nan 0.000 0.720 410 H N 0.841 119.889 119.070 -0.037 0.000 2.961 410 H HA 0.170 4.727 4.556 0.001 0.000 0.371 410 H C -0.058 175.258 175.328 -0.019 0.000 1.190 410 H CA -0.666 55.361 56.048 -0.034 0.000 1.138 410 H CB 1.785 31.523 29.762 -0.039 0.000 1.816 410 H HN 0.111 nan 8.280 nan 0.000 0.551 411 K N 1.656 122.206 120.400 0.248 0.000 2.063 411 K HA -0.079 4.242 4.320 0.001 0.000 0.208 411 K C 1.367 178.084 176.600 0.194 0.000 1.048 411 K CA 1.922 58.317 56.287 0.180 0.000 0.928 411 K CB -0.005 32.560 32.500 0.107 0.000 0.713 411 K HN 0.553 nan 8.250 nan 0.000 0.442 412 N N 0.454 119.319 118.700 0.274 0.000 2.494 412 N HA -0.090 4.651 4.740 0.001 0.000 0.182 412 N C -0.265 175.247 175.510 0.003 0.000 1.076 412 N CA 0.038 53.117 53.050 0.049 0.000 0.908 412 N CB 0.122 38.547 38.487 -0.103 0.000 0.967 412 N HN 0.112 nan 8.380 nan 0.000 0.449 413 D N 0.864 121.280 120.400 0.027 0.000 2.352 413 D HA 0.079 4.720 4.640 0.001 0.000 0.245 413 D C 0.257 176.585 176.300 0.046 0.000 1.224 413 D CA -0.106 53.899 54.000 0.008 0.000 0.879 413 D CB 0.499 41.292 40.800 -0.013 0.000 1.057 413 D HN -0.121 nan 8.370 nan 0.000 0.491 414 R N 3.024 123.558 120.500 0.057 0.000 2.468 414 R HA 0.066 4.407 4.340 0.001 0.000 0.280 414 R C -0.295 176.064 176.300 0.098 0.000 0.963 414 R CA -0.669 55.469 56.100 0.062 0.000 1.083 414 R CB -1.188 29.140 30.300 0.048 0.000 1.200 414 R HN 0.464 nan 8.270 nan 0.000 0.541 415 Y N 2.014 122.303 120.300 -0.019 0.000 2.597 415 Y HA -0.087 4.464 4.550 0.001 0.000 0.336 415 Y C 1.644 177.551 175.900 0.012 0.000 1.216 415 Y CA -0.293 57.803 58.100 -0.006 0.000 1.463 415 Y CB 0.746 39.197 38.460 -0.016 0.000 1.303 415 Y HN 0.102 nan 8.280 nan 0.000 0.576 416 L N 2.880 123.795 121.223 -0.514 0.000 2.362 416 L HA 0.206 4.547 4.340 0.001 0.000 0.219 416 L C 1.035 177.628 176.870 -0.462 0.000 1.134 416 L CA 0.632 55.225 54.840 -0.413 0.000 0.807 416 L CB -1.011 40.898 42.059 -0.251 0.000 0.927 416 L HN 0.633 nan 8.230 nan 0.000 0.447 417 A N 2.283 124.639 122.820 -0.772 0.000 2.488 417 A HA 0.426 4.746 4.320 0.001 0.000 0.249 417 A C -1.949 175.545 177.584 -0.150 0.000 1.083 417 A CA -1.102 50.727 52.037 -0.346 0.000 0.768 417 A CB -0.544 18.357 19.000 -0.166 0.000 1.017 417 A HN 0.202 nan 8.150 nan 0.000 0.496 418 P HA 0.193 nan 4.420 nan 0.000 0.272 418 P C -0.308 176.991 177.300 -0.001 0.000 1.240 418 P CA -0.197 62.883 63.100 -0.034 0.000 0.791 418 P CB 0.581 32.267 31.700 -0.024 0.000 0.978 419 L N 1.037 122.269 121.223 0.014 0.000 2.464 419 L HA 0.192 4.533 4.340 0.001 0.000 0.264 419 L C 1.058 177.953 176.870 0.042 0.000 1.199 419 L CA 0.142 55.002 54.840 0.033 0.000 0.818 419 L CB 0.091 42.174 42.059 0.040 0.000 1.102 419 L HN 0.385 nan 8.230 nan 0.000 0.473 420 D N 2.977 123.413 120.400 0.060 0.000 2.303 420 D HA 0.197 4.838 4.640 0.001 0.000 0.236 420 D C -1.734 174.644 176.300 0.130 0.000 1.068 420 D CA -2.008 52.037 54.000 0.075 0.000 0.830 420 D CB 1.968 42.802 40.800 0.057 0.000 1.109 420 D HN 0.202 nan 8.370 nan 0.000 0.496 421 P HA -0.082 nan 4.420 nan 0.000 0.222 421 P C 0.081 177.588 177.300 0.345 0.000 1.147 421 P CA 0.772 64.007 63.100 0.225 0.000 0.790 421 P CB 0.373 32.157 31.700 0.140 0.000 0.780 422 N N -1.579 117.286 118.700 0.275 0.000 2.268 422 N HA 0.162 4.902 4.740 0.001 0.000 0.204 422 N C -0.500 175.256 175.510 0.409 0.000 1.124 422 N CA -0.170 53.083 53.050 0.338 0.000 0.838 422 N CB -0.147 38.464 38.487 0.208 0.000 0.994 422 N HN 0.133 nan 8.380 nan 0.000 0.489 423 F N -0.786 119.188 119.950 0.040 0.000 2.539 423 F HA 0.569 5.096 4.527 0.001 0.000 0.318 423 F C 0.932 176.308 175.800 -0.707 0.000 1.135 423 F CA -0.886 57.004 58.000 -0.184 0.000 0.915 423 F CB 1.503 40.432 39.000 -0.118 0.000 1.176 423 F HN -0.080 nan 8.300 nan 0.000 0.440 424 G N 1.690 109.725 108.800 -1.276 0.000 2.692 424 G HA2 0.387 4.348 3.960 0.001 0.000 0.209 424 G HA3 0.387 4.348 3.960 0.001 0.000 0.209 424 G C 0.946 175.247 174.900 -0.998 0.000 1.166 424 G CA 0.282 44.567 45.100 -1.358 0.000 0.844 424 G HN 1.622 nan 8.290 nan 0.000 0.596 425 G N -1.492 106.626 108.800 -1.138 0.000 2.175 425 G HA2 -0.030 3.931 3.960 0.001 0.000 0.182 425 G HA3 -0.030 3.931 3.960 0.001 0.000 0.182 425 G C -0.140 174.603 174.900 -0.262 0.000 1.003 425 G CA 0.054 44.730 45.100 -0.707 0.000 0.666 425 G HN 1.012 nan 8.290 nan 0.000 0.506 426 V N -0.135 119.643 119.914 -0.227 0.000 2.769 426 V HA 0.990 5.111 4.120 0.001 0.000 0.312 426 V C 0.629 176.683 176.094 -0.067 0.000 1.061 426 V CA -0.071 62.179 62.300 -0.083 0.000 0.931 426 V CB 1.743 33.530 31.823 -0.060 0.000 1.010 426 V HN 1.149 nan 8.190 nan 0.000 0.433 427 G N 2.824 111.589 108.800 -0.059 0.000 2.692 427 G HA2 0.860 4.821 3.960 0.001 0.000 0.291 427 G HA3 0.860 4.821 3.960 0.001 0.000 0.291 427 G C -1.340 173.671 174.900 0.184 0.000 1.423 427 G CA -0.925 44.217 45.100 0.070 0.000 0.843 427 G HN 0.886 nan 8.290 nan 0.000 0.486 431 T N -0.397 114.142 114.554 -0.024 0.000 2.856 431 T HA 0.490 4.841 4.350 0.001 0.000 0.306 431 T C 0.153 174.859 174.700 0.011 0.000 1.062 431 T CA 0.089 62.213 62.100 0.039 0.000 1.083 431 T CB 0.634 69.551 68.868 0.081 0.000 0.984 431 T HN 0.704 nan 8.240 nan 0.000 0.542 432 D N 0.519 120.943 120.400 0.039 0.000 2.453 432 D HA 0.223 4.864 4.640 0.001 0.000 0.282 432 D C 1.330 177.656 176.300 0.044 0.000 1.222 432 D CA -0.701 53.318 54.000 0.032 0.000 1.079 432 D CB -0.334 40.493 40.800 0.045 0.000 1.128 432 D HN 0.407 nan 8.370 nan 0.000 0.568 433 S N -1.267 114.461 115.700 0.047 0.000 2.474 433 S HA -0.083 4.388 4.470 0.001 0.000 0.235 433 S C 0.753 175.382 174.600 0.048 0.000 0.997 433 S CA 0.728 58.953 58.200 0.042 0.000 0.949 433 S CB -0.218 63.004 63.200 0.037 0.000 0.766 433 S HN 0.449 nan 8.310 nan 0.000 0.517 434 D N 0.146 120.597 120.400 0.085 0.000 2.369 434 D HA 0.247 4.888 4.640 0.001 0.000 0.211 434 D C 1.371 177.618 176.300 -0.089 0.000 1.077 434 D CA 0.496 54.545 54.000 0.080 0.000 0.842 434 D CB 0.576 41.542 40.800 0.277 0.000 0.947 434 D HN 0.470 nan 8.370 nan 0.000 0.509 435 G N 0.822 109.584 108.800 -0.064 0.000 2.157 435 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 435 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 435 G C 0.023 174.808 174.900 -0.191 0.000 0.979 435 G CA -0.166 44.855 45.100 -0.132 0.000 0.650 435 G HN 0.312 nan 8.290 nan 0.000 0.529 436 Y N 0.300 120.618 120.300 0.031 0.000 2.309 436 Y HA 0.554 5.104 4.550 0.001 0.000 0.327 436 Y C 0.804 176.725 175.900 0.034 0.000 1.172 436 Y CA -0.113 57.983 58.100 -0.005 0.000 1.280 436 Y CB 0.550 38.968 38.460 -0.070 0.000 1.234 436 Y HN 0.420 nan 8.280 nan 0.000 0.512 437 Y N -0.784 119.579 120.300 0.105 0.000 2.602 437 Y HA 0.869 5.420 4.550 0.001 0.000 0.342 437 Y C -0.823 175.038 175.900 -0.065 0.000 1.029 437 Y CA -1.472 56.600 58.100 -0.046 0.000 1.080 437 Y CB 1.763 40.197 38.460 -0.043 0.000 1.284 437 Y HN 0.480 nan 8.280 nan 0.000 0.485 438 S N 0.820 116.424 115.700 -0.159 0.000 2.537 438 S HA 0.782 5.253 4.470 0.001 0.000 0.271 438 S C -1.779 172.705 174.600 -0.192 0.000 1.148 438 S CA -0.797 57.335 58.200 -0.113 0.000 0.868 438 S CB 1.181 64.354 63.200 -0.044 0.000 1.115 438 S HN 0.651 nan 8.310 nan 0.000 0.461 439 F N 0.554 120.697 119.950 0.321 0.000 2.620 439 F HA 0.744 5.271 4.527 0.001 0.000 0.320 439 F C 0.316 176.236 175.800 0.199 0.000 1.069 439 F CA -0.902 57.265 58.000 0.278 0.000 0.953 439 F CB 2.022 41.174 39.000 0.254 0.000 1.322 439 F HN 0.722 nan 8.300 nan 0.000 0.479 440 R N 0.783 121.490 120.500 0.345 0.000 2.621 440 R HA 0.721 5.062 4.340 0.001 0.000 0.292 440 R C -1.235 175.202 176.300 0.229 0.000 0.969 440 R CA -0.102 56.139 56.100 0.234 0.000 0.887 440 R CB 2.152 32.535 30.300 0.139 0.000 1.180 440 R HN 0.877 nan 8.270 nan 0.000 0.450 441 T N 2.673 117.357 114.554 0.218 0.000 2.648 441 T HA 0.485 4.836 4.350 0.001 0.000 0.304 441 T C -1.408 173.382 174.700 0.151 0.000 1.312 441 T CA -0.624 61.613 62.100 0.230 0.000 1.023 441 T CB 0.746 69.758 68.868 0.239 0.000 1.612 441 T HN 0.518 nan 8.240 nan 0.000 0.487 442 I N 0.040 120.656 120.570 0.077 0.000 2.562 442 I HA 0.690 4.861 4.170 0.001 0.000 0.301 442 I C -0.124 175.920 176.117 -0.122 0.000 1.003 442 I CA -1.007 60.243 61.300 -0.084 0.000 1.127 442 I CB 1.205 39.051 38.000 -0.256 0.000 1.304 442 I HN 0.590 nan 8.210 nan 0.000 0.446 443 K N 5.848 126.141 120.400 -0.179 0.000 2.412 443 K HA 0.311 4.632 4.320 0.001 0.000 0.284 443 K C -2.233 174.184 176.600 -0.306 0.000 1.046 443 K CA -1.388 54.702 56.287 -0.329 0.000 0.999 443 K CB 0.407 32.626 32.500 -0.467 0.000 0.941 443 K HN 0.516 nan 8.250 nan 0.000 0.474 444 P HA 0.082 nan 4.420 nan 0.000 0.272 444 P C -0.301 176.903 177.300 -0.160 0.000 1.240 444 P CA -0.388 62.615 63.100 -0.162 0.000 0.791 444 P CB 0.876 32.516 31.700 -0.100 0.000 0.978 445 G N 0.669 109.437 108.800 -0.053 0.000 2.434 445 G HA2 0.558 4.518 3.960 0.001 0.000 0.330 445 G HA3 0.558 4.518 3.960 0.001 0.000 0.330 445 G C -2.732 172.234 174.900 0.110 0.000 1.155 445 G CA -1.645 43.462 45.100 0.011 0.000 0.917 445 G HN 0.295 nan 8.290 nan 0.000 0.493 446 P HA 0.286 nan 4.420 nan 0.000 0.270 446 P C -1.202 176.267 177.300 0.281 0.000 1.223 446 P CA 0.080 63.254 63.100 0.123 0.000 0.785 446 P CB 0.401 32.189 31.700 0.147 0.000 0.923 447 Y N -1.836 118.568 120.300 0.173 0.000 2.597 447 Y HA 0.745 5.296 4.550 0.002 0.000 0.340 447 Y C -3.109 172.626 175.900 -0.274 0.000 1.097 447 Y CA -3.333 54.684 58.100 -0.139 0.000 1.037 447 Y CB 0.469 38.757 38.460 -0.286 0.000 1.305 447 Y HN 0.165 nan 8.280 nan 0.000 0.463 448 P HA 0.294 nan 4.420 nan 0.000 0.281 448 P C -1.264 175.981 177.300 -0.092 0.000 1.264 448 P CA -0.009 62.572 63.100 -0.865 0.000 0.824 448 P CB 1.558 32.399 31.700 -1.432 0.000 1.092 449 W N 0.073 121.166 121.300 -0.346 0.000 3.248 449 W HA 0.395 5.055 4.660 0.000 0.000 0.311 449 W C -1.275 175.174 176.519 -0.117 0.000 1.258 449 W CA -1.101 56.167 57.345 -0.129 0.000 1.191 449 W CB 0.459 29.928 29.460 0.014 0.000 1.389 449 W HN 0.217 nan 8.180 nan 0.000 0.561 450 R N 2.961 123.404 120.500 -0.094 0.000 2.893 450 R HA 0.099 4.439 4.340 0.001 0.000 0.243 450 R C 0.104 176.165 176.300 -0.398 0.000 1.481 450 R CA 0.170 56.132 56.100 -0.230 0.000 1.250 450 R CB -0.047 30.200 30.300 -0.088 0.000 1.213 450 R HN 0.481 nan 8.270 nan 0.000 0.609 451 N N 0.801 119.044 118.700 -0.762 0.000 2.690 451 N HA 0.138 4.878 4.740 0.001 0.000 0.187 451 N C 0.628 175.877 175.510 -0.435 0.000 1.295 451 N CA 0.370 52.956 53.050 -0.774 0.000 1.100 451 N CB 0.034 37.601 38.487 -1.532 0.000 1.336 451 N HN 0.333 nan 8.380 nan 0.000 0.458 452 G N -0.357 108.189 108.800 -0.422 0.000 2.621 452 G HA2 0.300 4.261 3.960 0.001 0.000 0.271 452 G HA3 0.300 4.261 3.960 0.001 0.000 0.271 452 G C -1.814 172.948 174.900 -0.229 0.000 1.236 452 G CA -0.671 44.287 45.100 -0.237 0.000 0.958 452 G HN 0.361 nan 8.290 nan 0.000 0.512 453 P HA 0.026 nan 4.420 nan 0.000 0.229 453 P C 0.417 177.663 177.300 -0.090 0.000 1.160 453 P CA 0.896 63.932 63.100 -0.107 0.000 0.777 453 P CB 0.401 32.068 31.700 -0.056 0.000 0.814 454 N N -0.120 118.540 118.700 -0.066 0.000 2.664 454 N HA 0.084 4.825 4.740 0.001 0.000 0.287 454 N C -1.506 174.058 175.510 0.090 0.000 1.869 454 N CA -0.177 52.898 53.050 0.043 0.000 0.832 454 N CB -0.208 38.361 38.487 0.136 0.000 1.293 454 N HN -0.276 nan 8.380 nan 0.000 0.498 455 D N 0.244 120.556 120.400 -0.145 0.000 2.168 455 D HA 0.381 5.022 4.640 0.001 0.000 0.246 455 D C -0.727 175.529 176.300 -0.072 0.000 1.050 455 D CA 0.190 54.139 54.000 -0.086 0.000 0.857 455 D CB 0.773 41.307 40.800 -0.444 0.000 1.169 455 D HN 0.224 nan 8.370 nan 0.000 0.453 456 W N 2.240 123.634 121.300 0.157 0.000 2.781 456 W HA 0.326 4.986 4.660 0.001 0.000 0.333 456 W C 0.234 176.796 176.519 0.072 0.000 1.047 456 W CA -0.882 56.551 57.345 0.147 0.000 1.236 456 W CB 1.113 30.591 29.460 0.030 0.000 1.394 456 W HN -0.073 nan 8.180 nan 0.000 0.466 457 R N 2.754 123.241 120.500 -0.021 0.000 2.643 457 R HA 0.256 4.597 4.340 0.001 0.000 0.270 457 R C -2.256 173.967 176.300 -0.128 0.000 1.061 457 R CA -1.839 54.062 56.100 -0.332 0.000 1.107 457 R CB -0.224 29.521 30.300 -0.926 0.000 0.999 457 R HN 0.110 nan 8.270 nan 0.000 0.460 458 P HA 0.068 nan 4.420 nan 0.000 0.274 458 P C -0.718 176.690 177.300 0.180 0.000 1.237 458 P CA -0.271 62.851 63.100 0.036 0.000 0.793 458 P CB 0.536 32.228 31.700 -0.012 0.000 0.977 459 A N 2.874 125.782 122.820 0.146 0.000 2.561 459 A HA 0.224 4.545 4.320 0.001 0.000 0.251 459 A C 0.387 178.149 177.584 0.296 0.000 1.062 459 A CA 0.682 52.794 52.037 0.124 0.000 0.761 459 A CB -0.968 18.036 19.000 0.007 0.000 0.986 459 A HN 0.707 nan 8.150 nan 0.000 0.510 460 H N 0.071 119.175 119.070 0.058 0.000 2.977 460 H HA 0.731 5.288 4.556 0.001 0.000 0.350 460 H C -1.659 173.530 175.328 -0.232 0.000 1.238 460 H CA -1.414 54.511 56.048 -0.205 0.000 1.124 460 H CB 1.256 30.717 29.762 -0.501 0.000 1.866 460 H HN 0.434 nan 8.280 nan 0.000 0.550 461 I N 2.135 122.463 120.570 -0.403 0.000 2.478 461 I HA 0.151 4.322 4.170 0.001 0.000 0.287 461 I C -0.228 175.638 176.117 -0.418 0.000 1.042 461 I CA -0.614 60.489 61.300 -0.329 0.000 1.067 461 I CB 1.757 39.681 38.000 -0.127 0.000 1.233 461 I HN 0.461 nan 8.210 nan 0.000 0.431 462 H N 5.833 124.542 119.070 -0.601 0.000 2.652 462 H HA 0.305 4.862 4.556 0.002 0.000 0.349 462 H C -1.157 173.735 175.328 -0.727 0.000 1.099 462 H CA 0.386 55.933 56.048 -0.835 0.000 1.417 462 H CB 1.197 29.829 29.762 -1.883 0.000 1.457 462 H HN 0.263 nan 8.280 nan 0.000 0.568 463 F N 0.077 119.755 119.950 -0.453 0.000 2.540 463 F HA 0.394 4.922 4.527 0.002 0.000 0.317 463 F C 0.609 176.393 175.800 -0.027 0.000 1.104 463 F CA -0.701 57.174 58.000 -0.208 0.000 0.913 463 F CB 2.284 41.246 39.000 -0.063 0.000 1.170 463 F HN 0.543 nan 8.300 nan 0.000 0.450 464 G N 3.712 112.639 108.800 0.212 0.000 2.478 464 G HA2 0.692 4.652 3.960 0.001 0.000 0.317 464 G HA3 0.692 4.652 3.960 0.001 0.000 0.317 464 G C -1.602 173.412 174.900 0.189 0.000 1.259 464 G CA -0.478 44.773 45.100 0.253 0.000 0.933 464 G HN 0.420 nan 8.290 nan 0.000 0.478 465 I N 1.714 122.386 120.570 0.170 0.000 2.499 465 I HA 0.246 4.417 4.170 0.001 0.000 0.288 465 I C 1.210 177.400 176.117 0.122 0.000 1.048 465 I CA -0.582 60.801 61.300 0.138 0.000 1.062 465 I CB 2.268 40.345 38.000 0.129 0.000 1.238 465 I HN 0.571 nan 8.210 nan 0.000 0.426 466 S N 4.143 119.925 115.700 0.136 0.000 2.336 466 S HA 0.442 4.913 4.470 0.001 0.000 0.216 466 S C 1.125 175.797 174.600 0.121 0.000 1.032 466 S CA 0.542 58.843 58.200 0.168 0.000 0.973 466 S CB -0.591 62.797 63.200 0.313 0.000 0.888 466 S HN 1.442 nan 8.310 nan 0.000 0.455 467 G N 1.684 110.557 108.800 0.122 0.000 2.725 467 G HA2 -0.109 3.852 3.960 0.001 0.000 0.220 467 G HA3 -0.109 3.852 3.960 0.001 0.000 0.220 467 G C -2.406 172.545 174.900 0.084 0.000 1.357 467 G CA -0.263 44.891 45.100 0.090 0.000 0.866 467 G HN 0.406 nan 8.290 nan 0.000 0.548 468 P HA 0.205 nan 4.420 nan 0.000 0.245 468 P C 0.607 177.930 177.300 0.039 0.000 1.206 468 P CA 1.539 64.701 63.100 0.103 0.000 0.781 468 P CB 0.261 32.089 31.700 0.214 0.000 0.994 469 S N -1.029 114.614 115.700 -0.095 0.000 2.596 469 S HA 0.350 4.821 4.470 0.001 0.000 0.270 469 S C 0.920 175.413 174.600 -0.179 0.000 1.155 469 S CA -0.784 57.316 58.200 -0.166 0.000 0.827 469 S CB 0.420 63.418 63.200 -0.337 0.000 1.130 469 S HN -0.021 nan 8.310 nan 0.000 0.467 470 I N -0.727 119.769 120.570 -0.124 0.000 2.454 470 I HA 0.114 4.285 4.170 0.001 0.000 0.254 470 I C 2.134 178.165 176.117 -0.142 0.000 1.156 470 I CA 1.480 62.728 61.300 -0.087 0.000 1.433 470 I CB -0.739 37.235 38.000 -0.043 0.000 1.082 470 I HN 0.692 nan 8.210 nan 0.000 0.432 471 A N 1.809 124.473 122.820 -0.259 0.000 2.019 471 A HA -0.159 4.162 4.320 0.001 0.000 0.219 471 A C 2.363 179.769 177.584 -0.297 0.000 1.164 471 A CA 2.235 54.098 52.037 -0.290 0.000 0.644 471 A CB -1.154 17.602 19.000 -0.408 0.000 0.805 471 A HN 0.690 nan 8.150 nan 0.000 0.449 472 T N -2.685 111.657 114.554 -0.353 0.000 3.044 472 T HA 0.182 4.533 4.350 0.001 0.000 0.250 472 T C 0.761 175.429 174.700 -0.055 0.000 1.081 472 T CA 0.376 62.363 62.100 -0.188 0.000 1.040 472 T CB -0.291 68.480 68.868 -0.163 0.000 0.962 472 T HN 0.365 nan 8.240 nan 0.000 0.506 473 K N 1.621 121.994 120.400 -0.045 0.000 2.489 473 K HA 0.360 4.681 4.320 0.001 0.000 0.278 473 K C -0.868 175.755 176.600 0.039 0.000 1.000 473 K CA -0.368 55.931 56.287 0.020 0.000 1.012 473 K CB 0.161 32.680 32.500 0.031 0.000 0.903 473 K HN 0.287 nan 8.250 nan 0.000 0.485 474 L N 5.202 126.472 121.223 0.078 0.000 2.526 474 L HA 0.508 4.849 4.340 0.001 0.000 0.263 474 L C -1.645 175.307 176.870 0.135 0.000 0.943 474 L CA -0.425 54.473 54.840 0.098 0.000 0.859 474 L CB 1.612 43.740 42.059 0.116 0.000 1.313 474 L HN 0.796 nan 8.230 nan 0.000 0.406 475 I N 3.614 124.268 120.570 0.140 0.000 2.404 475 I HA 0.597 4.767 4.170 0.001 0.000 0.293 475 I C -0.018 176.186 176.117 0.146 0.000 0.992 475 I CA -0.202 61.204 61.300 0.176 0.000 1.149 475 I CB 2.046 40.173 38.000 0.211 0.000 1.315 475 I HN 0.699 nan 8.210 nan 0.000 0.446 476 T N 4.728 119.358 114.554 0.127 0.000 2.654 476 T HA 0.462 4.812 4.350 0.001 0.000 0.289 476 T C -1.673 172.982 174.700 -0.076 0.000 1.062 476 T CA -0.467 61.669 62.100 0.059 0.000 1.041 476 T CB 1.885 70.809 68.868 0.093 0.000 1.417 476 T HN 0.589 nan 8.240 nan 0.000 0.510 477 Q N 1.322 120.972 119.800 -0.249 0.000 2.285 477 Q HA 0.500 4.841 4.340 0.001 0.000 0.269 477 Q C -1.343 174.146 176.000 -0.850 0.000 1.030 477 Q CA -0.568 54.886 55.803 -0.583 0.000 0.788 477 Q CB 2.805 31.091 28.738 -0.753 0.000 1.266 477 Q HN 0.611 nan 8.270 nan 0.000 0.438 478 L N 2.910 123.538 121.223 -0.992 0.000 2.305 478 L HA 0.439 4.780 4.340 0.001 0.000 0.281 478 L C -1.401 174.696 176.870 -1.288 0.000 1.085 478 L CA -0.246 53.790 54.840 -1.340 0.000 0.813 478 L CB 0.391 41.582 42.059 -1.447 0.000 1.157 478 L HN 0.592 nan 8.230 nan 0.000 0.436 479 Y N 3.492 123.415 120.300 -0.629 0.000 2.568 479 Y HA 0.486 5.037 4.550 0.001 0.000 0.327 479 Y C -0.547 174.943 175.900 -0.684 0.000 1.163 479 Y CA -0.466 57.344 58.100 -0.485 0.000 1.219 479 Y CB 1.268 39.583 38.460 -0.241 0.000 1.308 479 Y HN 0.365 nan 8.280 nan 0.000 0.503 480 F N 0.264 120.179 119.950 -0.057 0.000 2.469 480 F HA 0.253 4.780 4.527 0.001 0.000 0.332 480 F C 0.285 176.089 175.800 0.007 0.000 1.103 480 F CA -1.093 56.816 58.000 -0.152 0.000 0.979 480 F CB 1.323 40.140 39.000 -0.305 0.000 1.137 480 F HN 0.434 nan 8.300 nan 0.000 0.463 481 E N 1.552 121.914 120.200 0.270 0.000 2.608 481 E HA 0.166 4.517 4.350 0.001 0.000 0.259 481 E C 1.198 177.901 176.600 0.171 0.000 0.951 481 E CA 1.221 57.751 56.400 0.216 0.000 0.945 481 E CB 0.265 30.124 29.700 0.264 0.000 0.916 481 E HN 0.916 nan 8.360 nan 0.000 0.477 482 G N 4.231 113.091 108.800 0.101 0.000 2.257 482 G HA2 -0.342 3.619 3.960 0.001 0.000 0.267 482 G HA3 -0.342 3.619 3.960 0.001 0.000 0.267 482 G C 0.197 175.122 174.900 0.042 0.000 0.984 482 G CA 0.322 45.461 45.100 0.064 0.000 0.626 482 G HN 0.758 nan 8.290 nan 0.000 0.540 483 D N 1.775 122.208 120.400 0.055 0.000 2.554 483 D HA 0.126 4.766 4.640 0.001 0.000 0.251 483 D C 0.125 176.417 176.300 -0.013 0.000 1.213 483 D CA -0.525 53.491 54.000 0.026 0.000 0.900 483 D CB 1.033 41.867 40.800 0.057 0.000 1.135 483 D HN 0.306 nan 8.370 nan 0.000 0.522 484 P HA -0.073 nan 4.420 nan 0.000 0.234 484 P C 1.609 178.877 177.300 -0.053 0.000 1.167 484 P CA 0.338 63.414 63.100 -0.039 0.000 0.763 484 P CB 0.312 31.986 31.700 -0.042 0.000 0.835 485 L N -0.953 120.238 121.223 -0.054 0.000 2.376 485 L HA -0.053 4.287 4.340 0.001 0.000 0.219 485 L C 2.573 179.387 176.870 -0.094 0.000 1.133 485 L CA 0.531 55.339 54.840 -0.054 0.000 0.816 485 L CB -0.662 41.378 42.059 -0.032 0.000 0.933 485 L HN -0.127 nan 8.230 nan 0.000 0.449 486 I N 0.676 121.168 120.570 -0.129 0.000 2.118 486 I HA -0.253 3.918 4.170 0.001 0.000 0.241 486 I C -0.415 175.580 176.117 -0.203 0.000 1.070 486 I CA 1.661 62.819 61.300 -0.236 0.000 1.327 486 I CB -1.348 36.508 38.000 -0.240 0.000 1.034 486 I HN 0.231 nan 8.210 nan 0.000 0.405 487 P HA -0.058 nan 4.420 nan 0.000 0.234 487 P C 1.287 178.540 177.300 -0.079 0.000 1.167 487 P CA 1.270 64.309 63.100 -0.102 0.000 0.763 487 P CB 0.008 31.666 31.700 -0.071 0.000 0.835 488 M N -2.673 116.886 119.600 -0.069 0.000 2.337 488 M HA 0.094 4.575 4.480 0.001 0.000 0.256 488 M C 0.640 176.932 176.300 -0.013 0.000 1.075 488 M CA -0.146 55.136 55.300 -0.029 0.000 1.024 488 M CB 0.164 32.761 32.600 -0.004 0.000 1.429 488 M HN -0.092 nan 8.290 nan 0.000 0.497 489 C N 2.718 121.985 119.300 -0.056 0.000 2.593 489 C HA 0.223 4.684 4.460 0.001 0.000 0.409 489 C C -1.160 173.820 174.990 -0.017 0.000 1.304 489 C CA -1.354 57.651 59.018 -0.021 0.000 2.007 489 C CB 0.623 28.271 27.740 -0.153 0.000 2.614 489 C HN 0.239 nan 8.230 nan 0.000 0.585 490 P HA -0.019 nan 4.420 nan 0.000 0.219 490 P C 1.484 178.784 177.300 0.000 0.000 1.150 490 P CA 1.356 64.501 63.100 0.076 0.000 0.814 490 P CB 0.028 31.828 31.700 0.168 0.000 0.787 491 I N -1.118 119.373 120.570 -0.132 0.000 2.226 491 I HA -0.189 3.982 4.170 0.001 0.000 0.245 491 I C 2.084 178.074 176.117 -0.211 0.000 1.100 491 I CA 1.261 62.352 61.300 -0.349 0.000 1.374 491 I CB -0.546 37.092 38.000 -0.603 0.000 1.057 491 I HN -0.181 nan 8.210 nan 0.000 0.413 492 V N 0.583 120.357 119.914 -0.233 0.000 2.427 492 V HA -0.246 3.874 4.120 0.001 0.000 0.248 492 V C 2.132 178.132 176.094 -0.158 0.000 1.051 492 V CA 1.647 63.799 62.300 -0.247 0.000 1.048 492 V CB -0.614 30.948 31.823 -0.434 0.000 0.666 492 V HN 0.359 nan 8.190 nan 0.000 0.456 493 K N 0.701 121.032 120.400 -0.115 0.000 2.525 493 K HA -0.038 4.283 4.320 0.001 0.000 0.192 493 K C 2.146 178.727 176.600 -0.031 0.000 1.029 493 K CA 0.968 57.212 56.287 -0.072 0.000 1.029 493 K CB -0.113 32.359 32.500 -0.047 0.000 0.814 493 K HN 0.669 nan 8.250 nan 0.000 0.503 494 S N 0.484 116.174 115.700 -0.016 0.000 2.447 494 S HA -0.046 4.425 4.470 0.001 0.000 0.233 494 S C 0.918 175.516 174.600 -0.004 0.000 1.006 494 S CA 0.357 58.578 58.200 0.034 0.000 0.957 494 S CB -0.309 62.941 63.200 0.085 0.000 0.773 494 S HN 0.142 nan 8.310 nan 0.000 0.507 495 I N 1.991 122.527 120.570 -0.057 0.000 2.396 495 I HA 0.273 4.443 4.170 0.001 0.000 0.289 495 I C 1.399 177.447 176.117 -0.115 0.000 1.056 495 I CA -0.267 60.967 61.300 -0.110 0.000 1.365 495 I CB 1.226 39.121 38.000 -0.176 0.000 1.407 495 I HN 0.235 nan 8.210 nan 0.000 0.509 496 A N 5.551 128.311 122.820 -0.100 0.000 1.930 496 A HA -0.096 4.225 4.320 0.001 0.000 0.215 496 A C 1.111 178.635 177.584 -0.099 0.000 1.176 496 A CA 0.668 52.661 52.037 -0.074 0.000 0.632 496 A CB -0.345 18.637 19.000 -0.029 0.000 0.819 496 A HN 0.806 nan 8.150 nan 0.000 0.445 497 N N 0.541 119.146 118.700 -0.159 0.000 2.444 497 N HA 0.208 4.949 4.740 0.001 0.000 0.271 497 N C -1.740 173.639 175.510 -0.219 0.000 1.069 497 N CA -1.553 51.400 53.050 -0.161 0.000 0.965 497 N CB 1.410 39.788 38.487 -0.183 0.000 1.092 497 N HN 0.038 nan 8.380 nan 0.000 0.476 498 P HA -0.103 nan 4.420 nan 0.000 0.226 498 P C 0.018 177.240 177.300 -0.130 0.000 1.153 498 P CA 1.134 64.160 63.100 -0.122 0.000 0.777 498 P CB 0.302 31.960 31.700 -0.069 0.000 0.794 499 E N 0.261 120.386 120.200 -0.125 0.000 2.208 499 E HA -0.017 4.334 4.350 0.001 0.000 0.193 499 E C 2.166 178.634 176.600 -0.220 0.000 0.988 499 E CA 0.779 57.143 56.400 -0.059 0.000 0.828 499 E CB -0.319 29.448 29.700 0.112 0.000 0.763 499 E HN 0.221 nan 8.360 nan 0.000 0.478 500 A N 0.949 123.344 122.820 -0.708 0.000 1.968 500 A HA -0.080 4.241 4.320 0.001 0.000 0.217 500 A C 2.418 179.759 177.584 -0.406 0.000 1.169 500 A CA 0.678 52.104 52.037 -1.018 0.000 0.638 500 A CB -0.335 17.681 19.000 -1.640 0.000 0.812 500 A HN 0.096 nan 8.150 nan 0.000 0.446 501 V N 0.077 119.821 119.914 -0.283 0.000 2.427 501 V HA -0.243 3.878 4.120 0.001 0.000 0.248 501 V C 2.623 178.679 176.094 -0.063 0.000 1.051 501 V CA 1.874 64.082 62.300 -0.153 0.000 1.048 501 V CB -0.713 31.018 31.823 -0.153 0.000 0.666 501 V HN 0.521 nan 8.190 nan 0.000 0.456 502 Q N -0.243 119.527 119.800 -0.051 0.000 2.181 502 Q HA -0.242 4.098 4.340 0.001 0.000 0.205 502 Q C 2.188 178.219 176.000 0.053 0.000 0.980 502 Q CA 1.475 57.283 55.803 0.008 0.000 0.862 502 Q CB -0.327 28.421 28.738 0.017 0.000 0.905 502 Q HN 0.675 nan 8.270 nan 0.000 0.429 503 Q N -0.286 119.548 119.800 0.057 0.000 2.378 503 Q HA 0.040 4.381 4.340 0.001 0.000 0.205 503 Q C 1.489 177.585 176.000 0.160 0.000 0.954 503 Q CA 0.266 56.130 55.803 0.101 0.000 0.901 503 Q CB 0.281 29.097 28.738 0.130 0.000 0.981 503 Q HN 0.341 nan 8.270 nan 0.000 0.483 504 L N 0.352 121.658 121.223 0.138 0.000 2.592 504 L HA 0.207 4.548 4.340 0.001 0.000 0.227 504 L C 0.335 177.267 176.870 0.102 0.000 1.127 504 L CA -0.054 54.887 54.840 0.169 0.000 0.884 504 L CB 0.315 42.463 42.059 0.148 0.000 1.065 504 L HN 0.105 nan 8.230 nan 0.000 0.457 505 I N 1.101 121.742 120.570 0.118 0.000 2.312 505 I HA 0.226 4.397 4.170 0.001 0.000 0.291 505 I C 0.666 176.838 176.117 0.092 0.000 1.031 505 I CA -0.329 61.009 61.300 0.063 0.000 1.293 505 I CB 1.363 39.404 38.000 0.068 0.000 1.403 505 I HN -0.014 nan 8.210 nan 0.000 0.484 506 A N 8.205 131.010 122.820 -0.025 0.000 2.409 506 A HA 0.350 4.670 4.320 0.001 0.000 0.262 506 A C -0.020 177.726 177.584 0.271 0.000 1.113 506 A CA -0.504 51.595 52.037 0.104 0.000 0.790 506 A CB 0.198 19.114 19.000 -0.140 0.000 1.046 506 A HN 0.577 nan 8.150 nan 0.000 0.496 507 K N 2.313 122.863 120.400 0.251 0.000 2.172 507 K HA 0.276 4.597 4.320 0.001 0.000 0.276 507 K C -0.411 176.218 176.600 0.048 0.000 1.013 507 K CA -0.811 55.590 56.287 0.191 0.000 0.913 507 K CB 1.553 34.113 32.500 0.100 0.000 1.055 507 K HN 0.589 nan 8.250 nan 0.000 0.461 508 L N 2.435 123.589 121.223 -0.115 0.000 2.578 508 L HA -0.084 4.257 4.340 0.001 0.000 0.279 508 L C -0.132 176.585 176.870 -0.256 0.000 1.227 508 L CA 0.990 55.530 54.840 -0.500 0.000 0.900 508 L CB -0.076 41.828 42.059 -0.258 0.000 1.144 508 L HN 0.546 nan 8.230 nan 0.000 0.496 509 D N 4.982 125.220 120.400 -0.270 0.000 2.408 509 D HA 0.174 4.814 4.640 0.001 0.000 0.261 509 D C 0.722 176.958 176.300 -0.107 0.000 1.190 509 D CA -0.399 53.527 54.000 -0.123 0.000 0.910 509 D CB 0.735 41.495 40.800 -0.067 0.000 1.097 509 D HN 0.462 nan 8.370 nan 0.000 0.522 510 M N 1.510 121.059 119.600 -0.086 0.000 2.296 510 M HA -0.068 4.413 4.480 0.001 0.000 0.265 510 M C 1.224 177.497 176.300 -0.044 0.000 1.064 510 M CA 0.704 55.966 55.300 -0.064 0.000 1.109 510 M CB -0.644 31.927 32.600 -0.048 0.000 1.396 510 M HN 0.381 nan 8.290 nan 0.000 0.430 511 N N 0.513 119.190 118.700 -0.039 0.000 2.309 511 N HA -0.139 4.601 4.740 0.001 0.000 0.182 511 N C 1.156 176.647 175.510 -0.032 0.000 1.018 511 N CA 0.999 54.030 53.050 -0.032 0.000 0.876 511 N CB -0.356 38.113 38.487 -0.030 0.000 0.972 511 N HN 0.373 nan 8.380 nan 0.000 0.434 512 N N 0.385 119.065 118.700 -0.033 0.000 2.299 512 N HA 0.150 4.891 4.740 0.001 0.000 0.187 512 N C -0.227 175.274 175.510 -0.015 0.000 1.099 512 N CA -0.177 52.857 53.050 -0.027 0.000 0.867 512 N CB 0.265 38.737 38.487 -0.024 0.000 0.974 512 N HN 0.134 nan 8.380 nan 0.000 0.477 513 A N 0.354 123.161 122.820 -0.021 0.000 2.466 513 A HA 0.178 4.498 4.320 0.001 0.000 0.238 513 A C -0.014 177.570 177.584 -0.001 0.000 1.074 513 A CA -0.003 52.029 52.037 -0.009 0.000 0.774 513 A CB 0.058 19.047 19.000 -0.019 0.000 1.015 513 A HN 0.249 nan 8.150 nan 0.000 0.498 514 N N 2.180 120.886 118.700 0.010 0.000 2.439 514 N HA 0.372 5.113 4.740 0.001 0.000 0.249 514 N C -2.779 172.735 175.510 0.007 0.000 1.003 514 N CA -1.390 51.665 53.050 0.009 0.000 0.942 514 N CB 0.920 39.417 38.487 0.017 0.000 1.115 514 N HN 0.303 nan 8.380 nan 0.000 0.505 515 P HA -0.011 nan 4.420 nan 0.000 0.266 515 P C 0.518 177.820 177.300 0.003 0.000 1.186 515 P CA 0.134 63.234 63.100 0.000 0.000 0.767 515 P CB 0.412 32.111 31.700 -0.002 0.000 0.820 516 M N -0.907 118.695 119.600 0.003 0.000 2.835 516 M HA -0.252 4.228 4.480 0.001 0.000 0.177 516 M C 0.356 176.661 176.300 0.007 0.000 0.640 516 M CA 1.456 56.759 55.300 0.004 0.000 0.635 516 M CB -2.310 30.292 32.600 0.003 0.000 2.307 516 M HN 0.520 nan 8.290 nan 0.000 0.400 517 D N -0.531 119.875 120.400 0.010 0.000 3.001 517 D HA 0.242 4.883 4.640 0.001 0.000 0.183 517 D C -0.010 176.302 176.300 0.020 0.000 1.502 517 D CA 1.506 55.514 54.000 0.015 0.000 1.490 517 D CB 0.693 41.503 40.800 0.016 0.000 1.274 517 D HN 0.559 nan 8.370 nan 0.000 0.269 518 C N 1.281 120.596 119.300 0.025 0.000 2.880 518 C HA 0.802 5.263 4.460 0.001 0.000 0.320 518 C C 0.284 175.296 174.990 0.035 0.000 1.176 518 C CA -1.271 57.770 59.018 0.037 0.000 1.390 518 C CB 0.333 28.105 27.740 0.053 0.000 1.846 518 C HN 0.362 nan 8.230 nan 0.000 0.478 519 L N 2.005 123.255 121.223 0.045 0.000 2.543 519 L HA 0.745 5.085 4.340 0.001 0.000 0.231 519 L C 0.775 177.674 176.870 0.049 0.000 1.194 519 L CA -0.008 54.847 54.840 0.024 0.000 0.823 519 L CB 0.703 42.778 42.059 0.026 0.000 1.374 519 L HN 1.058 nan 8.230 nan 0.000 0.507 520 A N -0.363 122.447 122.820 -0.016 0.000 2.486 520 A HA 0.701 5.021 4.320 0.001 0.000 0.300 520 A C -1.824 175.688 177.584 -0.120 0.000 1.048 520 A CA -0.355 51.699 52.037 0.029 0.000 0.696 520 A CB 1.125 20.130 19.000 0.008 0.000 1.278 520 A HN 0.446 nan 8.150 nan 0.000 0.405 521 Y N 0.027 120.415 120.300 0.146 0.000 2.549 521 Y HA 0.751 5.302 4.550 0.001 0.000 0.339 521 Y C 0.353 176.335 175.900 0.137 0.000 1.053 521 Y CA -0.499 57.694 58.100 0.156 0.000 1.105 521 Y CB 2.115 40.702 38.460 0.212 0.000 1.258 521 Y HN 0.744 nan 8.280 nan 0.000 0.478 522 R N 2.341 122.983 120.500 0.235 0.000 2.409 522 R HA 0.502 4.842 4.340 0.001 0.000 0.313 522 R C -2.389 174.075 176.300 0.274 0.000 0.953 522 R CA -0.493 55.716 56.100 0.182 0.000 0.849 522 R CB 0.347 30.708 30.300 0.101 0.000 1.171 522 R HN 0.510 nan 8.270 nan 0.000 0.458 523 F N 4.037 124.028 119.950 0.068 0.000 2.499 523 F HA 0.490 5.017 4.527 0.001 0.000 0.333 523 F C -1.271 174.578 175.800 0.081 0.000 1.138 523 F CA -1.040 56.978 58.000 0.031 0.000 0.945 523 F CB 1.488 40.458 39.000 -0.051 0.000 1.181 523 F HN 0.528 nan 8.300 nan 0.000 0.435 524 D N 6.393 126.564 120.400 -0.382 0.000 2.185 524 D HA 0.493 5.134 4.640 0.001 0.000 0.247 524 D C -0.434 175.517 176.300 -0.581 0.000 1.027 524 D CA 0.064 53.869 54.000 -0.326 0.000 0.861 524 D CB 2.473 43.177 40.800 -0.160 0.000 1.202 524 D HN 0.433 nan 8.370 nan 0.000 0.453 525 I N 0.910 121.250 120.570 -0.383 0.000 2.493 525 I HA 0.315 4.486 4.170 0.001 0.000 0.298 525 I C -0.471 175.556 176.117 -0.150 0.000 0.998 525 I CA -0.897 60.203 61.300 -0.333 0.000 1.137 525 I CB 2.144 39.983 38.000 -0.267 0.000 1.310 525 I HN -0.068 nan 8.210 nan 0.000 0.445 526 V N 6.659 126.515 119.914 -0.096 0.000 2.407 526 V HA 0.441 4.562 4.120 0.001 0.000 0.291 526 V C 0.023 176.119 176.094 0.003 0.000 1.018 526 V CA -0.543 61.730 62.300 -0.045 0.000 0.842 526 V CB 1.413 33.207 31.823 -0.048 0.000 0.996 526 V HN 0.479 nan 8.190 nan 0.000 0.426 527 L N 3.704 124.943 121.223 0.026 0.000 2.400 527 L HA 0.602 4.943 4.340 0.001 0.000 0.264 527 L C 0.749 177.670 176.870 0.084 0.000 1.061 527 L CA -1.020 53.860 54.840 0.066 0.000 0.799 527 L CB 0.921 43.027 42.059 0.079 0.000 1.240 527 L HN 0.532 nan 8.230 nan 0.000 0.461 528 R N 0.454 121.026 120.500 0.119 0.000 2.566 528 R HA 0.057 4.398 4.340 0.001 0.000 0.273 528 R C 0.297 176.732 176.300 0.225 0.000 0.981 528 R CA 0.072 56.267 56.100 0.158 0.000 1.091 528 R CB -0.090 30.331 30.300 0.202 0.000 0.924 528 R HN 0.800 nan 8.270 nan 0.000 0.411 529 G N 1.642 110.509 108.800 0.112 0.000 2.491 529 G HA2 0.016 3.977 3.960 0.001 0.000 0.238 529 G HA3 0.016 3.977 3.960 0.001 0.000 0.238 529 G C -0.643 174.438 174.900 0.302 0.000 1.277 529 G CA -0.327 44.867 45.100 0.157 0.000 0.851 529 G HN 0.567 nan 8.290 nan 0.000 0.573 530 Q N 0.052 120.008 119.800 0.259 0.000 2.365 530 Q HA 0.619 4.960 4.340 0.001 0.000 0.269 530 Q C -0.128 175.752 176.000 -0.200 0.000 1.061 530 Q CA -0.991 54.687 55.803 -0.208 0.000 0.816 530 Q CB 1.499 30.096 28.738 -0.235 0.000 1.325 530 Q HN 0.780 nan 8.270 nan 0.000 0.446 531 R N -0.325 119.978 120.500 -0.329 0.000 2.836 531 R HA 0.757 5.097 4.340 0.001 0.000 0.269 531 R C -1.255 174.850 176.300 -0.325 0.000 1.010 531 R CA -0.899 55.002 56.100 -0.331 0.000 0.930 531 R CB 0.735 30.873 30.300 -0.269 0.000 1.218 531 R HN 0.425 nan 8.270 nan 0.000 0.473 532 K N 0.517 120.742 120.400 -0.291 0.000 2.185 532 K HA 0.282 4.602 4.320 0.001 0.000 0.271 532 K C 0.247 176.654 176.600 -0.322 0.000 1.013 532 K CA -0.068 56.069 56.287 -0.251 0.000 0.943 532 K CB 0.242 32.629 32.500 -0.189 0.000 0.998 532 K HN 0.777 nan 8.250 nan 0.000 0.468 533 T N 0.206 114.606 114.554 -0.257 0.000 2.940 533 T HA 0.371 4.722 4.350 0.001 0.000 0.309 533 T C 0.094 174.627 174.700 -0.278 0.000 1.056 533 T CA 0.173 62.117 62.100 -0.260 0.000 1.137 533 T CB -0.135 68.659 68.868 -0.123 0.000 0.976 533 T HN 1.005 nan 8.240 nan 0.000 0.547 534 H N -0.103 118.954 119.070 -0.021 0.000 2.806 534 H HA 0.453 5.010 4.556 0.001 0.000 0.367 534 H C -0.194 175.193 175.328 0.099 0.000 1.136 534 H CA -2.920 53.085 56.048 -0.072 0.000 1.178 534 H CB -0.017 29.708 29.762 -0.062 0.000 1.718 534 H HN 0.669 nan 8.280 nan 0.000 0.540 535 F N -0.918 119.137 119.950 0.175 0.000 3.100 535 F HA -0.247 4.281 4.527 0.001 0.000 0.283 535 F C 0.075 175.923 175.800 0.080 0.000 0.900 535 F CA 1.052 59.107 58.000 0.091 0.000 1.010 535 F CB -1.303 37.719 39.000 0.036 0.000 1.029 535 F HN 0.624 nan 8.300 nan 0.000 0.637 536 E N 0.818 121.136 120.200 0.197 0.000 2.301 536 E HA 0.190 4.541 4.350 0.001 0.000 0.275 536 E C 0.788 177.442 176.600 0.090 0.000 1.030 536 E CA -0.402 56.074 56.400 0.126 0.000 0.852 536 E CB 0.460 30.207 29.700 0.077 0.000 1.060 536 E HN 0.271 nan 8.360 nan 0.000 0.401 537 N N 0.495 119.240 118.700 0.075 0.000 2.713 537 N HA -0.235 4.506 4.740 0.001 0.000 0.251 537 N C -0.551 174.995 175.510 0.060 0.000 1.117 537 N CA 1.087 54.169 53.050 0.054 0.000 0.770 537 N CB -1.833 36.677 38.487 0.039 0.000 1.137 537 N HN 0.633 nan 8.380 nan 0.000 0.566 538 C N 0.000 119.352 119.300 0.087 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.082 59.018 0.106 0.000 1.963 538 C CB 0.000 27.784 27.740 0.073 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568