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 1ykk_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 302 A N -0.170 122.649 122.820 -0.000 0.000 2.331 302 A HA 0.677 4.998 4.320 0.001 0.000 0.283 302 A C 0.062 177.651 177.584 0.008 0.000 1.142 302 A CA 0.427 52.467 52.037 0.004 0.000 0.812 302 A CB 0.125 19.127 19.000 0.004 0.000 1.074 302 A HN 0.722 nan 8.150 nan 0.000 0.497 303 Q N 0.822 120.628 119.800 0.010 0.000 2.297 303 Q HA 0.544 4.885 4.340 0.001 0.000 0.268 303 Q C -0.783 175.225 176.000 0.014 0.000 1.045 303 Q CA -0.408 55.400 55.803 0.008 0.000 0.861 303 Q CB 1.026 29.763 28.738 -0.001 0.000 1.344 303 Q HN 0.825 nan 8.270 nan 0.000 0.452 304 D N -0.034 120.372 120.400 0.010 0.000 2.522 304 D HA 0.185 4.826 4.640 0.001 0.000 0.218 304 D C 0.219 176.512 176.300 -0.012 0.000 1.149 304 D CA 0.126 54.134 54.000 0.012 0.000 0.981 304 D CB -0.072 40.737 40.800 0.015 0.000 1.041 304 D HN 0.650 nan 8.370 nan 0.000 0.518 305 N N -0.149 118.537 118.700 -0.024 0.000 2.257 305 N HA 0.084 4.824 4.740 0.001 0.000 0.200 305 N C -0.314 175.132 175.510 -0.106 0.000 1.163 305 N CA -0.404 52.611 53.050 -0.059 0.000 0.891 305 N CB 0.667 39.122 38.487 -0.054 0.000 1.067 305 N HN -0.037 nan 8.380 nan 0.000 0.497 306 S N 0.161 115.795 115.700 -0.109 0.000 2.593 306 S HA 0.578 5.049 4.470 0.001 0.000 0.297 306 S C -0.548 173.896 174.600 -0.260 0.000 1.112 306 S CA -0.816 57.234 58.200 -0.249 0.000 1.043 306 S CB 1.563 64.573 63.200 -0.318 0.000 1.054 306 S HN 0.093 nan 8.310 nan 0.000 0.516 307 R N 0.750 120.993 120.500 -0.428 0.000 2.621 307 R HA 0.517 4.858 4.340 0.001 0.000 0.284 307 R C -1.783 174.239 176.300 -0.464 0.000 0.998 307 R CA -0.484 55.455 56.100 -0.267 0.000 0.895 307 R CB 1.237 31.435 30.300 -0.171 0.000 1.195 307 R HN 0.562 nan 8.270 nan 0.000 0.450 308 F N 0.624 120.590 119.950 0.026 0.000 2.480 308 F HA 0.377 4.905 4.527 0.001 0.000 0.329 308 F C 0.709 176.538 175.800 0.047 0.000 1.091 308 F CA -1.014 57.015 58.000 0.048 0.000 0.972 308 F CB 1.484 40.509 39.000 0.042 0.000 1.150 308 F HN 0.008 nan 8.300 nan 0.000 0.467 309 V N 4.278 124.320 119.914 0.214 0.000 2.673 309 V HA -0.074 4.046 4.120 0.001 0.000 0.303 309 V C 0.372 176.535 176.094 0.116 0.000 1.046 309 V CA -0.191 62.179 62.300 0.116 0.000 1.126 309 V CB 0.110 31.948 31.823 0.026 0.000 0.934 309 V HN 0.392 nan 8.190 nan 0.000 0.487 310 I N 5.625 126.245 120.570 0.084 0.000 2.683 310 I HA 0.077 4.248 4.170 0.001 0.000 0.286 310 I C 1.120 177.280 176.117 0.072 0.000 1.175 310 I CA 0.646 61.991 61.300 0.076 0.000 1.429 310 I CB -0.023 38.014 38.000 0.062 0.000 1.371 310 I HN 0.512 nan 8.210 nan 0.000 0.569 311 R N 3.763 124.315 120.500 0.087 0.000 2.489 311 R HA 0.028 4.369 4.340 0.001 0.000 0.287 311 R C -0.303 176.084 176.300 0.144 0.000 1.053 311 R CA -0.309 55.870 56.100 0.131 0.000 1.036 311 R CB 0.223 30.585 30.300 0.104 0.000 0.966 311 R HN 0.480 nan 8.270 nan 0.000 0.432 312 D N 2.675 123.187 120.400 0.186 0.000 2.393 312 D HA 0.039 4.680 4.640 0.001 0.000 0.232 312 D C 0.406 176.886 176.300 0.299 0.000 1.192 312 D CA -0.019 54.084 54.000 0.173 0.000 0.882 312 D CB 0.619 41.474 40.800 0.090 0.000 1.038 312 D HN 0.354 nan 8.370 nan 0.000 0.499 313 R N 2.733 123.361 120.500 0.214 0.000 2.319 313 R HA 0.112 4.452 4.340 0.001 0.000 0.204 313 R C 0.733 177.148 176.300 0.191 0.000 0.954 313 R CA 0.026 56.250 56.100 0.207 0.000 1.066 313 R CB 0.336 30.706 30.300 0.116 0.000 0.991 313 R HN 0.319 nan 8.270 nan 0.000 0.486 314 N N -0.618 118.202 118.700 0.201 0.000 2.322 314 N HA -0.076 4.665 4.740 0.001 0.000 0.181 314 N C 0.801 176.441 175.510 0.216 0.000 1.088 314 N CA 0.354 53.505 53.050 0.168 0.000 0.885 314 N CB 0.285 38.856 38.487 0.140 0.000 1.013 314 N HN 0.383 nan 8.380 nan 0.000 0.472 315 W N 1.561 122.883 121.300 0.037 0.000 2.526 315 W HA 0.035 4.694 4.660 -0.001 0.000 0.294 315 W C 0.361 176.860 176.519 -0.034 0.000 1.181 315 W CA 0.598 57.926 57.345 -0.029 0.000 1.373 315 W CB -0.141 29.264 29.460 -0.092 0.000 1.112 315 W HN -0.025 nan 8.180 nan 0.000 0.545 316 H N 1.719 120.908 119.070 0.199 0.000 2.771 316 H HA 0.080 4.637 4.556 0.002 0.000 0.364 316 H C -1.775 173.568 175.328 0.025 0.000 1.133 316 H CA -0.706 55.394 56.048 0.087 0.000 1.423 316 H CB 0.195 30.036 29.762 0.131 0.000 1.425 316 H HN -0.114 nan 8.280 nan 0.000 0.606 317 P HA -0.002 nan 4.420 nan 0.000 0.268 317 P C 0.089 177.449 177.300 0.100 0.000 1.205 317 P CA -0.262 62.888 63.100 0.083 0.000 0.771 317 P CB 1.080 32.827 31.700 0.078 0.000 0.858 318 K N 1.634 122.080 120.400 0.076 0.000 2.230 318 K HA 0.192 4.513 4.320 0.001 0.000 0.253 318 K C 1.562 178.202 176.600 0.067 0.000 1.008 318 K CA -0.087 56.241 56.287 0.068 0.000 0.910 318 K CB 0.279 32.812 32.500 0.053 0.000 0.994 318 K HN 0.454 nan 8.250 nan 0.000 0.495 319 A N 1.584 124.434 122.820 0.051 0.000 1.855 319 A HA -0.109 4.212 4.320 0.001 0.000 0.215 319 A C 0.849 178.451 177.584 0.031 0.000 1.191 319 A CA 1.019 53.080 52.037 0.040 0.000 0.613 319 A CB -0.186 18.829 19.000 0.026 0.000 0.829 319 A HN 0.445 nan 8.150 nan 0.000 0.442 320 L N 1.997 123.236 121.223 0.027 0.000 2.270 320 L HA 0.439 4.780 4.340 0.001 0.000 0.286 320 L C -0.191 176.699 176.870 0.033 0.000 1.059 320 L CA 0.562 55.413 54.840 0.018 0.000 0.839 320 L CB 0.689 42.754 42.059 0.011 0.000 1.221 320 L HN 0.244 nan 8.230 nan 0.000 0.431 321 T N 2.449 117.032 114.554 0.047 0.000 3.141 321 T HA 0.405 4.756 4.350 0.001 0.000 0.377 321 T C -1.944 172.801 174.700 0.076 0.000 1.258 321 T CA -1.588 60.557 62.100 0.075 0.000 1.263 321 T CB 0.955 69.897 68.868 0.124 0.000 1.066 321 T HN 0.349 nan 8.240 nan 0.000 0.546 322 P HA -0.175 nan 4.420 nan 0.000 0.218 322 P C 1.064 178.392 177.300 0.046 0.000 1.152 322 P CA 1.218 64.335 63.100 0.028 0.000 0.857 322 P CB 0.118 31.827 31.700 0.015 0.000 0.787 323 D N -2.693 117.750 120.400 0.072 0.000 2.178 323 D HA -0.147 4.494 4.640 0.001 0.000 0.201 323 D C 0.603 176.998 176.300 0.159 0.000 0.980 323 D CA 0.939 54.986 54.000 0.078 0.000 0.842 323 D CB -0.619 40.221 40.800 0.067 0.000 0.948 323 D HN 0.222 nan 8.370 nan 0.000 0.472 324 Y N 2.375 122.711 120.300 0.060 0.000 2.751 324 Y HA 0.180 4.731 4.550 0.001 0.000 0.333 324 Y C 1.048 176.998 175.900 0.084 0.000 1.122 324 Y CA -1.097 57.084 58.100 0.135 0.000 1.367 324 Y CB -0.337 38.221 38.460 0.163 0.000 1.242 324 Y HN -0.230 nan 8.280 nan 0.000 0.505 325 K N 1.447 121.912 120.400 0.109 0.000 2.089 325 K HA -0.200 4.121 4.320 0.001 0.000 0.210 325 K C 1.513 178.039 176.600 -0.123 0.000 1.048 325 K CA 2.279 58.550 56.287 -0.027 0.000 0.926 325 K CB -0.082 32.399 32.500 -0.031 0.000 0.714 325 K HN 0.532 nan 8.250 nan 0.000 0.448 326 T N 0.729 115.154 114.554 -0.215 0.000 2.929 326 T HA -0.118 4.233 4.350 0.001 0.000 0.271 326 T C 2.003 176.505 174.700 -0.329 0.000 1.085 326 T CA 1.501 63.451 62.100 -0.249 0.000 1.125 326 T CB -0.221 68.529 68.868 -0.197 0.000 0.874 326 T HN 0.396 nan 8.240 nan 0.000 0.494 327 S N 1.057 116.469 115.700 -0.480 0.000 2.481 327 S HA 0.067 4.538 4.470 0.001 0.000 0.231 327 S C 1.977 176.494 174.600 -0.137 0.000 0.996 327 S CA 0.153 58.172 58.200 -0.303 0.000 0.942 327 S CB -0.720 62.316 63.200 -0.274 0.000 0.768 327 S HN 0.528 nan 8.310 nan 0.000 0.520 328 I N 1.692 122.196 120.570 -0.111 0.000 2.226 328 I HA -0.089 4.082 4.170 0.001 0.000 0.245 328 I C 2.847 178.934 176.117 -0.049 0.000 1.100 328 I CA 1.414 62.678 61.300 -0.060 0.000 1.374 328 I CB -0.477 37.496 38.000 -0.046 0.000 1.057 328 I HN 0.481 nan 8.210 nan 0.000 0.413 329 A N 0.243 123.029 122.820 -0.056 0.000 2.195 329 A HA 0.117 4.437 4.320 0.001 0.000 0.210 329 A C 1.717 179.278 177.584 -0.037 0.000 1.165 329 A CA 0.153 52.167 52.037 -0.039 0.000 0.806 329 A CB -0.100 18.880 19.000 -0.034 0.000 0.847 329 A HN 0.302 nan 8.150 nan 0.000 0.482 330 R N 0.702 121.170 120.500 -0.052 0.000 2.696 330 R HA 0.194 4.534 4.340 0.001 0.000 0.355 330 R C -0.693 175.588 176.300 -0.032 0.000 1.138 330 R CA 0.331 56.406 56.100 -0.041 0.000 1.059 330 R CB 0.412 30.681 30.300 -0.051 0.000 1.380 330 R HN 0.441 nan 8.270 nan 0.000 0.578 331 S N -0.158 115.526 115.700 -0.026 0.000 2.532 331 S HA 0.546 5.017 4.470 0.001 0.000 0.299 331 S C -2.663 171.934 174.600 -0.005 0.000 1.105 331 S CA -1.782 56.411 58.200 -0.012 0.000 1.018 331 S CB 2.240 65.432 63.200 -0.013 0.000 1.021 331 S HN -0.114 nan 8.310 nan 0.000 0.483 332 P HA 0.359 nan 4.420 nan 0.000 0.271 332 P C 0.533 177.836 177.300 0.005 0.000 1.220 332 P CA -0.580 62.522 63.100 0.003 0.000 0.768 332 P CB 0.538 32.241 31.700 0.006 0.000 0.848 333 R N 1.081 121.583 120.500 0.003 0.000 2.161 333 R HA 0.055 4.396 4.340 0.001 0.000 0.213 333 R C 0.635 176.939 176.300 0.007 0.000 1.055 333 R CA 0.830 56.932 56.100 0.004 0.000 0.996 333 R CB 0.009 30.310 30.300 0.002 0.000 0.901 333 R HN 0.588 nan 8.270 nan 0.000 0.456 334 Q N 0.166 119.970 119.800 0.007 0.000 2.260 334 Q HA 0.400 4.741 4.340 0.001 0.000 0.242 334 Q C -0.417 175.590 176.000 0.011 0.000 0.932 334 Q CA -0.365 55.443 55.803 0.008 0.000 0.891 334 Q CB 1.384 30.126 28.738 0.007 0.000 1.222 334 Q HN 0.068 nan 8.270 nan 0.000 0.453 335 A N 2.418 125.245 122.820 0.012 0.000 2.462 335 A HA 0.264 4.585 4.320 0.001 0.000 0.243 335 A C 0.120 177.712 177.584 0.014 0.000 1.076 335 A CA -0.347 51.698 52.037 0.015 0.000 0.773 335 A CB 0.035 19.044 19.000 0.015 0.000 1.010 335 A HN 0.682 nan 8.150 nan 0.000 0.493 336 L N 2.211 123.444 121.223 0.016 0.000 2.456 336 L HA 0.151 4.492 4.340 0.001 0.000 0.272 336 L C -0.159 176.721 176.870 0.016 0.000 1.189 336 L CA -0.357 54.492 54.840 0.015 0.000 0.846 336 L CB 0.551 42.619 42.059 0.016 0.000 1.111 336 L HN 0.414 nan 8.230 nan 0.000 0.475 337 V N 2.505 122.428 119.914 0.015 0.000 2.406 337 V HA 0.119 4.240 4.120 0.001 0.000 0.272 337 V C 0.405 176.510 176.094 0.019 0.000 1.043 337 V CA -0.329 61.981 62.300 0.016 0.000 0.915 337 V CB 1.354 33.186 31.823 0.015 0.000 0.988 337 V HN 0.777 nan 8.190 nan 0.000 0.466 338 S N 6.657 122.370 115.700 0.021 0.000 2.474 338 S HA 0.572 5.042 4.470 0.001 0.000 0.276 338 S C -0.119 174.496 174.600 0.025 0.000 1.227 338 S CA -0.308 57.907 58.200 0.025 0.000 1.050 338 S CB 0.089 63.306 63.200 0.028 0.000 0.939 338 S HN 0.642 nan 8.310 nan 0.000 0.490 339 I N 1.371 121.957 120.570 0.027 0.000 2.646 339 I HA 0.687 4.857 4.170 0.001 0.000 0.299 339 I C -2.293 173.845 176.117 0.035 0.000 1.036 339 I CA -2.512 58.805 61.300 0.028 0.000 1.074 339 I CB 1.146 39.160 38.000 0.024 0.000 1.258 339 I HN 0.316 nan 8.210 nan 0.000 0.430 340 P HA 0.209 nan 4.420 nan 0.000 0.274 340 P C -1.142 176.186 177.300 0.048 0.000 1.237 340 P CA -0.338 62.788 63.100 0.043 0.000 0.793 340 P CB 0.748 32.472 31.700 0.040 0.000 0.977 341 Q N 0.524 120.360 119.800 0.060 0.000 2.313 341 Q HA 0.349 4.690 4.340 0.001 0.000 0.266 341 Q C 0.466 176.503 176.000 0.061 0.000 0.989 341 Q CA -0.005 55.842 55.803 0.073 0.000 0.890 341 Q CB 0.749 29.553 28.738 0.109 0.000 1.200 341 Q HN 0.621 nan 8.270 nan 0.000 0.396 342 S N 1.177 116.912 115.700 0.059 0.000 2.851 342 S HA 0.388 4.859 4.470 0.001 0.000 0.317 342 S C 0.673 175.304 174.600 0.052 0.000 1.144 342 S CA -0.909 57.319 58.200 0.046 0.000 0.862 342 S CB 0.395 63.615 63.200 0.034 0.000 1.259 342 S HN 0.740 nan 8.310 nan 0.000 0.564 343 I N 1.218 121.812 120.570 0.040 0.000 2.423 343 I HA -0.165 4.005 4.170 0.001 0.000 0.254 343 I C 1.996 178.134 176.117 0.036 0.000 1.151 343 I CA 1.450 62.773 61.300 0.038 0.000 1.421 343 I CB -0.317 37.698 38.000 0.025 0.000 1.079 343 I HN 0.721 nan 8.210 nan 0.000 0.431 344 S N 0.466 116.184 115.700 0.029 0.000 2.383 344 S HA -0.172 4.299 4.470 0.001 0.000 0.227 344 S C 1.676 176.288 174.600 0.020 0.000 1.026 344 S CA 1.513 59.726 58.200 0.021 0.000 0.981 344 S CB -0.113 63.098 63.200 0.017 0.000 0.818 344 S HN 0.509 nan 8.310 nan 0.000 0.472 345 E N 0.420 120.638 120.200 0.031 0.000 2.166 345 E HA 0.006 4.357 4.350 0.001 0.000 0.192 345 E C 2.212 178.831 176.600 0.032 0.000 0.967 345 E CA 1.174 57.588 56.400 0.023 0.000 0.840 345 E CB -0.289 29.433 29.700 0.037 0.000 0.795 345 E HN 0.612 nan 8.360 nan 0.000 0.470 346 T N -1.521 113.103 114.554 0.116 0.000 3.148 346 T HA 0.027 4.378 4.350 0.001 0.000 0.253 346 T C 0.917 175.748 174.700 0.218 0.000 1.134 346 T CA 0.454 62.716 62.100 0.269 0.000 1.051 346 T CB -0.492 68.552 68.868 0.293 0.000 0.959 346 T HN 0.142 nan 8.240 nan 0.000 0.525 347 T N -1.581 113.026 114.554 0.088 0.000 2.950 347 T HA 0.774 5.125 4.350 0.001 0.000 0.288 347 T C -0.017 174.687 174.700 0.007 0.000 1.035 347 T CA -0.500 61.634 62.100 0.057 0.000 1.028 347 T CB 1.971 70.860 68.868 0.035 0.000 1.109 347 T HN 0.486 nan 8.240 nan 0.000 0.514 348 G N 0.758 109.555 108.800 -0.005 0.000 2.623 348 G HA2 0.659 4.620 3.960 0.001 0.000 0.290 348 G HA3 0.659 4.620 3.960 0.001 0.000 0.290 348 G C -3.078 171.776 174.900 -0.076 0.000 1.437 348 G CA -1.205 43.876 45.100 -0.032 0.000 0.798 348 G HN 0.794 nan 8.290 nan 0.000 0.488 349 P HA 0.201 nan 4.420 nan 0.000 0.272 349 P C -1.055 175.970 177.300 -0.459 0.000 1.223 349 P CA -0.376 62.502 63.100 -0.370 0.000 0.784 349 P CB 1.242 32.611 31.700 -0.552 0.000 0.923 350 N N 1.797 120.193 118.700 -0.507 0.000 2.399 350 N HA 0.199 4.940 4.740 0.001 0.000 0.280 350 N C -0.823 174.450 175.510 -0.394 0.000 1.008 350 N CA -0.437 52.428 53.050 -0.307 0.000 0.894 350 N CB 0.721 39.133 38.487 -0.124 0.000 1.273 350 N HN 0.194 nan 8.380 nan 0.000 0.486 351 F N 1.576 121.565 119.950 0.064 0.000 2.730 351 F HA 0.232 4.759 4.527 0.001 0.000 0.295 351 F C 1.921 177.787 175.800 0.111 0.000 1.143 351 F CA -0.354 57.699 58.000 0.088 0.000 1.367 351 F CB 0.457 39.549 39.000 0.154 0.000 0.970 351 F HN 0.408 nan 8.300 nan 0.000 0.514 352 S N -1.002 114.750 115.700 0.088 0.000 2.442 352 S HA -0.182 4.289 4.470 0.001 0.000 0.236 352 S C 1.102 175.611 174.600 -0.152 0.000 1.007 352 S CA 1.201 59.367 58.200 -0.058 0.000 0.965 352 S CB -0.448 62.576 63.200 -0.292 0.000 0.773 352 S HN 0.580 nan 8.310 nan 0.000 0.504 353 H N -0.596 118.552 119.070 0.130 0.000 2.505 353 H HA 0.377 4.933 4.556 0.001 0.000 0.286 353 H C -0.301 175.033 175.328 0.009 0.000 1.072 353 H CA -0.563 55.526 56.048 0.069 0.000 1.141 353 H CB 0.248 30.031 29.762 0.034 0.000 1.550 353 H HN 0.135 nan 8.280 nan 0.000 0.547 354 L N 1.364 122.599 121.223 0.019 0.000 2.349 354 L HA 0.324 4.664 4.340 0.001 0.000 0.275 354 L C 0.905 177.513 176.870 -0.437 0.000 1.115 354 L CA -0.185 54.503 54.840 -0.254 0.000 0.820 354 L CB 0.845 42.627 42.059 -0.461 0.000 1.135 354 L HN 0.190 nan 8.230 nan 0.000 0.445 355 G N 4.917 113.539 108.800 -0.298 0.000 2.741 355 G HA2 0.227 4.187 3.960 0.001 0.000 0.301 355 G HA3 0.227 4.187 3.960 0.001 0.000 0.301 355 G C -0.488 174.288 174.900 -0.207 0.000 0.834 355 G CA -0.357 44.641 45.100 -0.169 0.000 1.683 355 G HN 0.410 nan 8.290 nan 0.000 0.506 356 F N 1.631 121.609 119.950 0.046 0.000 2.456 356 F HA 0.399 4.927 4.527 0.001 0.000 0.358 356 F C 1.377 177.200 175.800 0.039 0.000 1.095 356 F CA -0.227 57.800 58.000 0.045 0.000 1.216 356 F CB 1.132 40.158 39.000 0.043 0.000 1.125 356 F HN 0.432 nan 8.300 nan 0.000 0.549 357 G N 1.189 110.121 108.800 0.221 0.000 2.569 357 G HA2 0.377 4.338 3.960 0.001 0.000 0.249 357 G HA3 0.377 4.338 3.960 0.001 0.000 0.249 357 G C 0.801 175.783 174.900 0.137 0.000 1.216 357 G CA -0.183 44.995 45.100 0.129 0.000 0.845 357 G HN 0.927 nan 8.290 nan 0.000 0.568 358 A N 0.458 123.282 122.820 0.006 0.000 2.024 358 A HA -0.083 4.238 4.320 0.001 0.000 0.220 358 A C 1.571 179.187 177.584 0.054 0.000 1.164 358 A CA 1.393 53.392 52.037 -0.063 0.000 0.643 358 A CB -0.303 18.525 19.000 -0.287 0.000 0.806 358 A HN 0.641 nan 8.150 nan 0.000 0.451 359 H N -1.078 118.103 119.070 0.185 0.000 2.486 359 H HA 0.155 4.712 4.556 0.001 0.000 0.284 359 H C 0.279 175.696 175.328 0.149 0.000 1.103 359 H CA -0.236 55.881 56.048 0.114 0.000 1.089 359 H CB 0.045 29.839 29.762 0.054 0.000 1.603 359 H HN 0.384 nan 8.280 nan 0.000 0.557 360 D N 0.193 120.816 120.400 0.371 0.000 2.263 360 D HA -0.128 4.513 4.640 0.001 0.000 0.208 360 D C 1.833 178.364 176.300 0.385 0.000 0.971 360 D CA 1.169 55.370 54.000 0.335 0.000 0.867 360 D CB 0.047 41.062 40.800 0.358 0.000 0.929 360 D HN 0.767 nan 8.370 nan 0.000 0.492 361 H N -2.768 116.455 119.070 0.256 0.000 2.654 361 H HA 0.208 4.764 4.556 0.001 0.000 0.264 361 H C 0.136 175.683 175.328 0.366 0.000 0.954 361 H CA -0.299 55.963 56.048 0.356 0.000 1.199 361 H CB 0.353 30.191 29.762 0.126 0.000 1.446 361 H HN -0.199 nan 8.280 nan 0.000 0.516 362 D N 1.274 121.562 120.400 -0.186 0.000 2.456 362 D HA 0.071 4.711 4.640 0.001 0.000 0.219 362 D C 0.382 176.691 176.300 0.015 0.000 1.126 362 D CA -0.404 53.505 54.000 -0.151 0.000 0.890 362 D CB 1.064 41.674 40.800 -0.318 0.000 1.025 362 D HN 0.238 nan 8.370 nan 0.000 0.511 363 L N 3.517 124.797 121.223 0.095 0.000 2.552 363 L HA -0.025 4.316 4.340 0.001 0.000 0.227 363 L C 1.979 178.965 176.870 0.193 0.000 1.146 363 L CA 0.467 55.368 54.840 0.102 0.000 0.858 363 L CB -0.151 41.984 42.059 0.128 0.000 0.969 363 L HN 0.407 nan 8.230 nan 0.000 0.451 364 L N -1.493 119.819 121.223 0.149 0.000 2.418 364 L HA 0.029 4.369 4.340 0.001 0.000 0.218 364 L C 1.677 178.584 176.870 0.062 0.000 1.125 364 L CA 1.442 56.362 54.840 0.133 0.000 0.835 364 L CB -0.086 42.016 42.059 0.072 0.000 0.953 364 L HN 0.202 nan 8.230 nan 0.000 0.454 365 L N -1.295 119.922 121.223 -0.011 0.000 2.993 365 L HA 0.144 4.484 4.340 0.001 0.000 0.264 365 L C 1.245 178.116 176.870 0.001 0.000 1.154 365 L CA 0.052 54.837 54.840 -0.090 0.000 0.972 365 L CB -0.007 41.809 42.059 -0.406 0.000 1.373 365 L HN 0.262 nan 8.230 nan 0.000 0.564 366 N N -0.239 118.504 118.700 0.071 0.000 2.521 366 N HA -0.141 4.600 4.740 0.001 0.000 0.188 366 N C 0.990 176.601 175.510 0.168 0.000 1.146 366 N CA 0.747 53.876 53.050 0.132 0.000 0.893 366 N CB -0.067 38.502 38.487 0.136 0.000 0.975 366 N HN 0.280 nan 8.380 nan 0.000 0.451 367 F N 0.521 120.462 119.950 -0.016 0.000 2.778 367 F HA 0.354 4.882 4.527 0.001 0.000 0.314 367 F C 0.282 176.084 175.800 0.004 0.000 1.073 367 F CA -0.751 57.235 58.000 -0.023 0.000 1.218 367 F CB -0.034 38.930 39.000 -0.060 0.000 1.037 367 F HN -0.036 nan 8.300 nan 0.000 0.594 368 N N 2.284 121.034 118.700 0.084 0.000 1.437 368 N HA -0.246 4.495 4.740 0.001 0.000 0.365 368 N C 0.240 175.718 175.510 -0.052 0.000 1.215 368 N CA 0.555 53.623 53.050 0.030 0.000 0.804 368 N CB 0.005 38.506 38.487 0.024 0.000 1.029 368 N HN 0.441 nan 8.380 nan 0.000 0.526 369 N N 1.899 120.588 118.700 -0.019 0.000 2.210 369 N HA 0.103 4.844 4.740 0.001 0.000 0.203 369 N C 1.031 176.539 175.510 -0.004 0.000 1.175 369 N CA 0.710 53.732 53.050 -0.046 0.000 0.894 369 N CB 1.107 39.566 38.487 -0.046 0.000 1.041 369 N HN 0.713 nan 8.380 nan 0.000 0.506 370 G N -0.759 108.054 108.800 0.021 0.000 4.180 370 G HA2 0.215 4.175 3.960 0.001 0.000 0.166 370 G HA3 0.215 4.175 3.960 0.001 0.000 0.166 370 G C 0.271 175.188 174.900 0.029 0.000 0.816 370 G CA 0.339 45.452 45.100 0.022 0.000 0.880 370 G HN 0.482 nan 8.290 nan 0.000 0.399 371 G N -0.422 108.405 108.800 0.044 0.000 2.664 371 G HA2 0.533 4.494 3.960 0.001 0.000 0.303 371 G HA3 0.533 4.494 3.960 0.001 0.000 0.303 371 G C -1.685 173.248 174.900 0.056 0.000 1.243 371 G CA -0.661 44.464 45.100 0.041 0.000 0.826 371 G HN 0.316 nan 8.290 nan 0.000 0.498 372 L N 1.316 122.567 121.223 0.045 0.000 2.357 372 L HA 0.493 4.833 4.340 0.001 0.000 0.273 372 L C -2.024 174.879 176.870 0.054 0.000 1.080 372 L CA -1.474 53.396 54.840 0.049 0.000 0.803 372 L CB 0.614 42.689 42.059 0.026 0.000 1.174 372 L HN 0.233 nan 8.230 nan 0.000 0.443 373 P HA 0.288 nan 4.420 nan 0.000 0.274 373 P C -0.385 176.886 177.300 -0.047 0.000 1.231 373 P CA -0.266 62.850 63.100 0.027 0.000 0.790 373 P CB 0.710 32.422 31.700 0.020 0.000 0.951 374 I N 1.748 122.276 120.570 -0.070 0.000 2.371 374 I HA 0.579 4.750 4.170 0.001 0.000 0.290 374 I C 0.951 176.984 176.117 -0.140 0.000 1.028 374 I CA 0.695 61.947 61.300 -0.079 0.000 1.345 374 I CB 0.316 38.284 38.000 -0.053 0.000 1.407 374 I HN 0.526 nan 8.210 nan 0.000 0.501 375 G N 4.495 113.221 108.800 -0.124 0.000 2.353 375 G HA2 0.030 3.991 3.960 0.001 0.000 0.308 375 G HA3 0.030 3.991 3.960 0.001 0.000 0.308 375 G C -1.354 173.474 174.900 -0.119 0.000 1.418 375 G CA -1.028 43.981 45.100 -0.152 0.000 0.966 375 G HN 0.543 nan 8.290 nan 0.000 0.638 376 E N 0.957 121.086 120.200 -0.119 0.000 2.238 376 E HA 0.199 4.550 4.350 0.001 0.000 0.264 376 E C 0.387 176.954 176.600 -0.056 0.000 1.136 376 E CA 0.062 56.415 56.400 -0.078 0.000 0.929 376 E CB 0.469 30.117 29.700 -0.086 0.000 1.010 376 E HN 0.353 nan 8.360 nan 0.000 0.440 377 R N 3.645 124.131 120.500 -0.022 0.000 2.404 377 R HA 0.193 4.533 4.340 0.001 0.000 0.315 377 R C 0.313 176.648 176.300 0.058 0.000 1.032 377 R CA 0.224 56.331 56.100 0.012 0.000 0.992 377 R CB -0.332 29.977 30.300 0.016 0.000 0.959 377 R HN 0.521 nan 8.270 nan 0.000 0.428 378 I N -0.961 119.668 120.570 0.099 0.000 3.042 378 I HA 0.592 4.763 4.170 0.001 0.000 0.310 378 I C -0.665 175.581 176.117 0.215 0.000 1.117 378 I CA -1.367 60.044 61.300 0.184 0.000 1.003 378 I CB 2.054 40.227 38.000 0.288 0.000 1.228 378 I HN 0.353 nan 8.210 nan 0.000 0.443 379 I N 3.291 124.010 120.570 0.249 0.000 2.406 379 I HA 0.427 4.598 4.170 0.001 0.000 0.290 379 I C -0.914 175.406 176.117 0.339 0.000 0.999 379 I CA -1.018 60.435 61.300 0.254 0.000 1.124 379 I CB 2.164 40.266 38.000 0.170 0.000 1.289 379 I HN 0.301 nan 8.210 nan 0.000 0.441 380 V N 6.175 126.340 119.914 0.418 0.000 2.293 380 V HA 0.674 4.795 4.120 0.001 0.000 0.275 380 V C 0.225 176.590 176.094 0.452 0.000 1.021 380 V CA -0.297 62.308 62.300 0.508 0.000 0.815 380 V CB 0.983 33.192 31.823 0.645 0.000 1.025 380 V HN 0.820 nan 8.190 nan 0.000 0.448 381 A N 3.671 126.610 122.820 0.198 0.000 2.386 381 A HA 1.084 5.404 4.320 0.001 0.000 0.308 381 A C 0.158 177.549 177.584 -0.321 0.000 1.128 381 A CA -0.089 51.857 52.037 -0.151 0.000 0.789 381 A CB 2.144 21.106 19.000 -0.064 0.000 1.325 381 A HN 1.309 nan 8.150 nan 0.000 0.437 382 G N -0.426 107.944 108.800 -0.717 0.000 2.320 382 G HA2 0.512 4.473 3.960 0.001 0.000 0.296 382 G HA3 0.512 4.473 3.960 0.001 0.000 0.296 382 G C -1.594 173.077 174.900 -0.382 0.000 1.306 382 G CA -0.780 44.068 45.100 -0.419 0.000 0.836 382 G HN 0.780 nan 8.290 nan 0.000 0.517 383 R N -0.577 119.786 120.500 -0.228 0.000 2.670 383 R HA 0.665 5.006 4.340 0.001 0.000 0.289 383 R C -1.199 175.033 176.300 -0.113 0.000 0.965 383 R CA -0.602 55.285 56.100 -0.354 0.000 0.899 383 R CB 2.193 32.087 30.300 -0.676 0.000 1.173 383 R HN 0.374 nan 8.270 nan 0.000 0.456 384 V N 5.691 125.576 119.914 -0.049 0.000 2.333 384 V HA 0.336 4.457 4.120 0.001 0.000 0.274 384 V C 0.160 176.225 176.094 -0.049 0.000 1.028 384 V CA -0.479 61.818 62.300 -0.006 0.000 0.851 384 V CB 1.038 32.902 31.823 0.068 0.000 1.000 384 V HN 0.591 nan 8.190 nan 0.000 0.456 385 V N 1.731 121.614 119.914 -0.053 0.000 3.155 385 V HA 0.868 4.988 4.120 0.001 0.000 0.313 385 V C -0.603 175.493 176.094 0.004 0.000 1.162 385 V CA -0.841 61.439 62.300 -0.033 0.000 1.048 385 V CB 2.294 34.083 31.823 -0.056 0.000 1.092 385 V HN 0.736 nan 8.190 nan 0.000 0.447 386 D N -0.285 120.137 120.400 0.036 0.000 2.569 386 D HA 0.290 4.930 4.640 0.001 0.000 0.266 386 D C 0.695 177.000 176.300 0.009 0.000 1.164 386 D CA -0.566 53.472 54.000 0.064 0.000 1.071 386 D CB 1.038 41.928 40.800 0.150 0.000 1.183 386 D HN 0.588 nan 8.370 nan 0.000 0.613 387 Q N -1.416 118.353 119.800 -0.052 0.000 2.364 387 Q HA -0.110 4.231 4.340 0.001 0.000 0.207 387 Q C 0.900 176.739 176.000 -0.269 0.000 0.970 387 Q CA 1.069 56.751 55.803 -0.202 0.000 0.888 387 Q CB -0.247 28.307 28.738 -0.307 0.000 0.951 387 Q HN 0.525 nan 8.270 nan 0.000 0.469 388 Y N -1.064 119.222 120.300 -0.023 0.000 2.482 388 Y HA 0.157 4.708 4.550 0.002 0.000 0.270 388 Y C 1.588 177.471 175.900 -0.028 0.000 1.152 388 Y CA 0.320 58.404 58.100 -0.027 0.000 1.292 388 Y CB 0.830 39.273 38.460 -0.027 0.000 1.070 388 Y HN 0.196 nan 8.280 nan 0.000 0.528 389 G N 0.755 109.605 108.800 0.084 0.000 2.157 389 G HA2 -0.315 3.645 3.960 0.001 0.000 0.248 389 G HA3 -0.315 3.645 3.960 0.001 0.000 0.248 389 G C 0.256 175.177 174.900 0.035 0.000 0.979 389 G CA -0.012 45.109 45.100 0.036 0.000 0.650 389 G HN 0.311 nan 8.290 nan 0.000 0.529 390 K N 1.239 121.679 120.400 0.067 0.000 2.322 390 K HA 0.447 4.768 4.320 0.001 0.000 0.283 390 K C -2.252 174.360 176.600 0.020 0.000 1.042 390 K CA -1.774 54.537 56.287 0.041 0.000 0.958 390 K CB 0.863 33.394 32.500 0.051 0.000 0.984 390 K HN 0.035 nan 8.250 nan 0.000 0.473 391 P HA -0.037 nan 4.420 nan 0.000 0.269 391 P C -1.120 176.184 177.300 0.006 0.000 1.209 391 P CA -0.336 62.748 63.100 -0.026 0.000 0.776 391 P CB 0.693 32.372 31.700 -0.034 0.000 0.876 392 V N 5.034 124.954 119.914 0.009 0.000 2.259 392 V HA 0.251 4.372 4.120 0.001 0.000 0.267 392 V C -1.806 174.313 176.094 0.040 0.000 1.051 392 V CA -1.723 60.603 62.300 0.042 0.000 0.830 392 V CB 0.633 32.493 31.823 0.062 0.000 1.080 392 V HN 0.574 nan 8.190 nan 0.000 0.467 393 P HA 0.203 nan 4.420 nan 0.000 0.276 393 P C -0.057 177.273 177.300 0.050 0.000 1.244 393 P CA -0.230 62.893 63.100 0.039 0.000 0.801 393 P CB 0.413 32.132 31.700 0.031 0.000 1.006 394 N N -2.345 116.383 118.700 0.046 0.000 2.707 394 N HA -0.167 4.574 4.740 0.001 0.000 0.253 394 N C -0.236 175.338 175.510 0.106 0.000 0.998 394 N CA 0.836 53.921 53.050 0.058 0.000 0.751 394 N CB -1.508 37.003 38.487 0.040 0.000 0.920 394 N HN 0.474 nan 8.380 nan 0.000 0.539 395 T N 0.101 114.721 114.554 0.110 0.000 2.918 395 T HA 0.547 4.898 4.350 0.001 0.000 0.286 395 T C -0.513 174.284 174.700 0.162 0.000 1.026 395 T CA -0.776 61.419 62.100 0.158 0.000 1.031 395 T CB 1.029 69.975 68.868 0.129 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 5.507 126.862 121.223 0.220 0.000 2.313 396 L HA 0.550 4.890 4.340 0.001 0.000 0.282 396 L C -0.931 175.994 176.870 0.092 0.000 1.092 396 L CA 0.062 54.979 54.840 0.129 0.000 0.831 396 L CB 0.608 42.651 42.059 -0.026 0.000 1.159 396 L HN 0.382 nan 8.230 nan 0.000 0.442 397 V N 5.426 125.391 119.914 0.085 0.000 2.378 397 V HA 0.477 4.597 4.120 0.001 0.000 0.288 397 V C -0.158 176.026 176.094 0.150 0.000 1.016 397 V CA -0.688 61.675 62.300 0.105 0.000 0.840 397 V CB 1.353 33.197 31.823 0.035 0.000 0.994 397 V HN 0.751 nan 8.190 nan 0.000 0.431 398 E N 4.689 124.929 120.200 0.067 0.000 2.227 398 E HA 0.826 5.177 4.350 0.001 0.000 0.268 398 E C -0.748 175.736 176.600 -0.193 0.000 0.907 398 E CA -0.852 55.559 56.400 0.018 0.000 0.786 398 E CB 2.409 32.151 29.700 0.069 0.000 1.191 398 E HN 0.735 nan 8.360 nan 0.000 0.411 399 M N 0.615 120.023 119.600 -0.320 0.000 2.470 399 M HA 0.705 5.185 4.480 0.001 0.000 0.285 399 M C -2.026 174.213 176.300 -0.102 0.000 1.213 399 M CA -0.678 54.292 55.300 -0.551 0.000 0.901 399 M CB 1.181 32.930 32.600 -1.419 0.000 1.718 399 M HN 0.550 nan 8.290 nan 0.000 0.469 400 W N 1.319 122.440 121.300 -0.298 0.000 3.217 400 W HA 0.856 5.517 4.660 0.002 0.000 0.323 400 W C -1.682 174.811 176.519 -0.044 0.000 1.216 400 W CA -0.456 56.782 57.345 -0.179 0.000 1.194 400 W CB 0.917 30.282 29.460 -0.158 0.000 1.397 400 W HN 1.177 nan 8.180 nan 0.000 0.537 401 Q N 1.805 121.667 119.800 0.103 0.000 2.737 401 Q HA 0.823 5.164 4.340 0.001 0.000 0.307 401 Q C -1.362 174.727 176.000 0.148 0.000 0.905 401 Q CA -1.259 54.585 55.803 0.068 0.000 0.753 401 Q CB 1.598 30.363 28.738 0.045 0.000 1.463 401 Q HN 0.885 nan 8.270 nan 0.000 0.455 402 A N 0.944 123.834 122.820 0.117 0.000 2.242 402 A HA 0.599 4.919 4.320 0.001 0.000 0.304 402 A C -0.235 177.464 177.584 0.193 0.000 1.100 402 A CA -0.198 51.920 52.037 0.134 0.000 0.860 402 A CB 0.204 19.268 19.000 0.107 0.000 1.168 402 A HN 0.835 nan 8.150 nan 0.000 0.503 403 N N -0.438 118.345 118.700 0.138 0.000 2.381 403 N HA 0.362 5.103 4.740 0.001 0.000 0.289 403 N C 0.918 176.354 175.510 -0.123 0.000 1.288 403 N CA 0.260 53.283 53.050 -0.045 0.000 0.960 403 N CB -0.144 38.351 38.487 0.012 0.000 1.116 403 N HN 0.598 nan 8.380 nan 0.000 0.557 404 A N -1.668 121.032 122.820 -0.200 0.000 2.067 404 A HA 0.104 4.425 4.320 0.001 0.000 0.219 404 A C 1.767 179.330 177.584 -0.036 0.000 1.158 404 A CA 1.479 53.430 52.037 -0.143 0.000 0.661 404 A CB -1.344 17.559 19.000 -0.162 0.000 0.801 404 A HN 0.805 nan 8.150 nan 0.000 0.452 405 G N -2.378 106.430 108.800 0.012 0.000 3.088 405 G HA2 0.386 4.347 3.960 0.001 0.000 0.217 405 G HA3 0.386 4.347 3.960 0.001 0.000 0.217 405 G C 1.052 176.101 174.900 0.248 0.000 1.159 405 G CA 0.447 45.603 45.100 0.094 0.000 0.760 405 G HN 1.555 nan 8.290 nan 0.000 0.550 406 G N -0.362 108.570 108.800 0.219 0.000 2.141 406 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 406 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 406 G C 0.357 175.411 174.900 0.257 0.000 0.982 406 G CA 0.215 45.515 45.100 0.333 0.000 0.662 406 G HN 0.677 nan 8.290 nan 0.000 0.527 407 R N 0.132 120.738 120.500 0.176 0.000 2.254 407 R HA 0.661 5.001 4.340 0.001 0.000 0.318 407 R C 0.272 176.588 176.300 0.026 0.000 1.031 407 R CA -0.192 55.967 56.100 0.099 0.000 0.905 407 R CB 0.360 30.698 30.300 0.064 0.000 1.050 407 R HN 0.319 nan 8.270 nan 0.000 0.456 408 C N 3.907 123.180 119.300 -0.045 0.000 2.364 408 C HA 0.492 4.953 4.460 0.001 0.000 0.356 408 C C 0.427 175.421 174.990 0.008 0.000 1.201 408 C CA -0.761 58.246 59.018 -0.020 0.000 2.227 408 C CB 0.596 28.296 27.740 -0.067 0.000 2.387 408 C HN 0.913 nan 8.230 nan 0.000 0.546 409 R N 3.053 123.551 120.500 -0.004 0.000 3.701 409 R HA 0.247 4.588 4.340 0.001 0.000 0.210 409 R C -0.513 175.796 176.300 0.014 0.000 1.598 409 R CA 0.156 56.236 56.100 -0.034 0.000 1.427 409 R CB -0.663 29.550 30.300 -0.146 0.000 1.339 409 R HN 0.805 nan 8.270 nan 0.000 0.720 410 H N 0.810 119.848 119.070 -0.053 0.000 2.996 410 H HA 0.168 4.725 4.556 0.001 0.000 0.368 410 H C -0.141 175.169 175.328 -0.030 0.000 1.185 410 H CA -0.678 55.342 56.048 -0.046 0.000 1.160 410 H CB 1.802 31.534 29.762 -0.051 0.000 1.820 410 H HN 0.100 nan 8.280 nan 0.000 0.547 411 K N 1.380 121.884 120.400 0.173 0.000 2.211 411 K HA 0.035 4.356 4.320 0.001 0.000 0.203 411 K C 1.281 177.997 176.600 0.194 0.000 1.050 411 K CA 1.007 57.380 56.287 0.143 0.000 0.945 411 K CB 0.074 32.598 32.500 0.041 0.000 0.732 411 K HN 0.520 nan 8.250 nan 0.000 0.451 412 N N 0.427 119.320 118.700 0.322 0.000 2.398 412 N HA -0.072 4.669 4.740 0.001 0.000 0.188 412 N C -0.369 175.146 175.510 0.009 0.000 1.122 412 N CA -0.025 53.074 53.050 0.081 0.000 0.866 412 N CB 0.262 38.722 38.487 -0.044 0.000 0.970 412 N HN 0.069 nan 8.380 nan 0.000 0.462 413 D N 1.202 121.618 120.400 0.027 0.000 2.411 413 D HA 0.103 4.744 4.640 0.001 0.000 0.225 413 D C 0.087 176.413 176.300 0.044 0.000 1.156 413 D CA -0.247 53.753 54.000 -0.000 0.000 0.874 413 D CB 0.450 41.232 40.800 -0.031 0.000 1.034 413 D HN -0.114 nan 8.370 nan 0.000 0.502 414 R N 3.289 123.823 120.500 0.057 0.000 2.609 414 R HA 0.062 4.402 4.340 0.001 0.000 0.326 414 R C -0.230 176.139 176.300 0.115 0.000 1.090 414 R CA -0.659 55.482 56.100 0.067 0.000 1.072 414 R CB -0.940 29.390 30.300 0.051 0.000 1.330 414 R HN 0.419 nan 8.270 nan 0.000 0.572 415 Y N 2.094 122.381 120.300 -0.022 0.000 2.425 415 Y HA -0.021 4.530 4.550 0.001 0.000 0.331 415 Y C 1.594 177.499 175.900 0.008 0.000 1.157 415 Y CA -0.929 57.164 58.100 -0.010 0.000 1.372 415 Y CB 0.764 39.209 38.460 -0.024 0.000 1.253 415 Y HN 0.154 nan 8.280 nan 0.000 0.536 416 L N 3.219 124.274 121.223 -0.281 0.000 2.549 416 L HA 0.220 4.561 4.340 0.001 0.000 0.230 416 L C 0.902 177.522 176.870 -0.415 0.000 1.162 416 L CA 0.622 55.283 54.840 -0.298 0.000 0.834 416 L CB -0.848 41.122 42.059 -0.148 0.000 0.947 416 L HN 0.606 nan 8.230 nan 0.000 0.452 417 A N 2.181 124.540 122.820 -0.768 0.000 2.450 417 A HA 0.474 4.795 4.320 0.001 0.000 0.255 417 A C -1.963 175.493 177.584 -0.214 0.000 1.096 417 A CA -1.195 50.574 52.037 -0.446 0.000 0.778 417 A CB -0.439 18.301 19.000 -0.433 0.000 1.031 417 A HN 0.218 nan 8.150 nan 0.000 0.494 418 P HA 0.228 nan 4.420 nan 0.000 0.272 418 P C -0.454 176.828 177.300 -0.030 0.000 1.240 418 P CA -0.181 62.882 63.100 -0.061 0.000 0.791 418 P CB 0.615 32.290 31.700 -0.042 0.000 0.978 419 L N 0.784 122.002 121.223 -0.009 0.000 2.439 419 L HA 0.275 4.616 4.340 0.001 0.000 0.261 419 L C 0.975 177.857 176.870 0.020 0.000 1.153 419 L CA -0.161 54.685 54.840 0.009 0.000 0.808 419 L CB 0.172 42.238 42.059 0.012 0.000 1.126 419 L HN 0.345 nan 8.230 nan 0.000 0.460 420 D N 2.664 123.086 120.400 0.038 0.000 2.373 420 D HA 0.195 4.835 4.640 0.001 0.000 0.227 420 D C -1.655 174.703 176.300 0.097 0.000 1.091 420 D CA -2.049 51.986 54.000 0.058 0.000 0.840 420 D CB 1.741 42.574 40.800 0.055 0.000 1.060 420 D HN 0.195 nan 8.370 nan 0.000 0.502 421 P HA -0.092 nan 4.420 nan 0.000 0.223 421 P C 0.041 177.542 177.300 0.335 0.000 1.144 421 P CA 0.822 64.045 63.100 0.205 0.000 0.783 421 P CB 0.365 32.147 31.700 0.136 0.000 0.771 422 N N -1.966 116.898 118.700 0.273 0.000 2.203 422 N HA 0.173 4.914 4.740 0.001 0.000 0.207 422 N C -0.501 175.241 175.510 0.386 0.000 1.130 422 N CA -0.248 53.005 53.050 0.340 0.000 0.861 422 N CB 0.095 38.702 38.487 0.201 0.000 1.005 422 N HN 0.092 nan 8.380 nan 0.000 0.507 423 F N -0.725 119.204 119.950 -0.035 0.000 2.529 423 F HA 0.542 5.070 4.527 0.001 0.000 0.320 423 F C 0.992 176.331 175.800 -0.768 0.000 1.118 423 F CA -0.865 56.989 58.000 -0.244 0.000 0.915 423 F CB 1.611 40.524 39.000 -0.144 0.000 1.161 423 F HN -0.084 nan 8.300 nan 0.000 0.445 424 G N 1.567 109.575 108.800 -1.321 0.000 2.662 424 G HA2 0.362 4.322 3.960 0.001 0.000 0.207 424 G HA3 0.362 4.322 3.960 0.001 0.000 0.207 424 G C 0.972 175.322 174.900 -0.917 0.000 1.154 424 G CA 0.278 44.641 45.100 -1.229 0.000 0.837 424 G HN 1.580 nan 8.290 nan 0.000 0.580 425 G N -1.233 106.833 108.800 -1.222 0.000 2.134 425 G HA2 -0.072 3.889 3.960 0.001 0.000 0.209 425 G HA3 -0.072 3.889 3.960 0.001 0.000 0.209 425 G C -0.140 174.581 174.900 -0.299 0.000 0.993 425 G CA 0.051 44.704 45.100 -0.746 0.000 0.669 425 G HN 1.054 nan 8.290 nan 0.000 0.519 426 V N -0.267 119.480 119.914 -0.279 0.000 2.604 426 V HA 0.959 5.080 4.120 0.001 0.000 0.305 426 V C 0.616 176.648 176.094 -0.104 0.000 1.043 426 V CA -0.076 62.149 62.300 -0.125 0.000 0.888 426 V CB 1.755 33.523 31.823 -0.091 0.000 0.995 426 V HN 1.164 nan 8.190 nan 0.000 0.429 427 G N 3.549 112.282 108.800 -0.110 0.000 2.696 427 G HA2 0.855 4.816 3.960 0.001 0.000 0.295 427 G HA3 0.855 4.816 3.960 0.001 0.000 0.295 427 G C -1.220 173.712 174.900 0.053 0.000 1.398 427 G CA -0.907 44.168 45.100 -0.042 0.000 0.920 427 G HN 0.917 nan 8.290 nan 0.000 0.492 431 T N -0.043 114.498 114.554 -0.021 0.000 2.940 431 T HA 0.431 4.782 4.350 0.001 0.000 0.309 431 T C 0.211 174.919 174.700 0.014 0.000 1.056 431 T CA -0.015 62.106 62.100 0.035 0.000 1.137 431 T CB 0.433 69.348 68.868 0.079 0.000 0.976 431 T HN 0.667 nan 8.240 nan 0.000 0.547 432 D N 1.644 122.067 120.400 0.037 0.000 2.398 432 D HA 0.178 4.818 4.640 0.001 0.000 0.264 432 D C 1.345 177.674 176.300 0.049 0.000 1.263 432 D CA -0.722 53.297 54.000 0.032 0.000 1.037 432 D CB -0.235 40.588 40.800 0.039 0.000 1.101 432 D HN 0.373 nan 8.370 nan 0.000 0.551 433 S N -1.138 114.589 115.700 0.045 0.000 2.419 433 S HA -0.142 4.329 4.470 0.001 0.000 0.235 433 S C 0.867 175.500 174.600 0.055 0.000 1.019 433 S CA 1.200 59.425 58.200 0.043 0.000 0.982 433 S CB -0.316 62.905 63.200 0.036 0.000 0.789 433 S HN 0.485 nan 8.310 nan 0.000 0.490 434 D N -0.075 120.383 120.400 0.097 0.000 2.340 434 D HA 0.241 4.882 4.640 0.001 0.000 0.217 434 D C 1.245 177.541 176.300 -0.007 0.000 1.081 434 D CA 0.496 54.560 54.000 0.107 0.000 0.842 434 D CB 0.458 41.410 40.800 0.254 0.000 0.934 434 D HN 0.476 nan 8.370 nan 0.000 0.511 435 G N 1.132 109.933 108.800 0.001 0.000 2.136 435 G HA2 -0.298 3.663 3.960 0.001 0.000 0.242 435 G HA3 -0.298 3.663 3.960 0.001 0.000 0.242 435 G C -0.098 174.732 174.900 -0.115 0.000 0.989 435 G CA -0.166 44.896 45.100 -0.064 0.000 0.682 435 G HN 0.325 nan 8.290 nan 0.000 0.522 436 Y N 0.004 120.310 120.300 0.011 0.000 2.310 436 Y HA 0.589 5.139 4.550 0.001 0.000 0.326 436 Y C 0.701 176.594 175.900 -0.011 0.000 1.151 436 Y CA -0.438 57.640 58.100 -0.036 0.000 1.195 436 Y CB 0.868 39.281 38.460 -0.079 0.000 1.210 436 Y HN 0.410 nan 8.280 nan 0.000 0.483 437 Y N -0.520 119.843 120.300 0.104 0.000 2.602 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.342 437 Y C -0.942 174.913 175.900 -0.074 0.000 1.029 437 Y CA -1.626 56.433 58.100 -0.068 0.000 1.080 437 Y CB 1.717 40.122 38.460 -0.093 0.000 1.284 437 Y HN 0.439 nan 8.280 nan 0.000 0.485 438 S N 1.200 116.814 115.700 -0.145 0.000 2.543 438 S HA 0.761 5.232 4.470 0.001 0.000 0.273 438 S C -1.817 172.688 174.600 -0.159 0.000 1.152 438 S CA -0.749 57.394 58.200 -0.095 0.000 0.910 438 S CB 0.634 63.823 63.200 -0.017 0.000 1.105 438 S HN 0.666 nan 8.310 nan 0.000 0.465 439 F N 1.021 121.186 119.950 0.358 0.000 2.576 439 F HA 0.670 5.197 4.527 0.001 0.000 0.313 439 F C 0.372 176.306 175.800 0.224 0.000 1.078 439 F CA -0.882 57.297 58.000 0.299 0.000 0.921 439 F CB 2.267 41.442 39.000 0.292 0.000 1.232 439 F HN 0.593 nan 8.300 nan 0.000 0.459 440 R N 1.707 122.425 120.500 0.363 0.000 2.439 440 R HA 0.652 4.992 4.340 0.001 0.000 0.310 440 R C -1.094 175.344 176.300 0.231 0.000 0.955 440 R CA -0.041 56.197 56.100 0.231 0.000 0.853 440 R CB 1.923 32.295 30.300 0.120 0.000 1.171 440 R HN 0.877 nan 8.270 nan 0.000 0.449 441 T N 3.228 117.917 114.554 0.226 0.000 2.645 441 T HA 0.492 4.842 4.350 0.001 0.000 0.300 441 T C -0.997 173.772 174.700 0.115 0.000 1.210 441 T CA -0.728 61.512 62.100 0.234 0.000 1.034 441 T CB 0.890 69.922 68.868 0.273 0.000 1.537 441 T HN 0.554 nan 8.240 nan 0.000 0.492 442 I N -0.152 120.410 120.570 -0.014 0.000 2.607 442 I HA 0.663 4.834 4.170 0.001 0.000 0.305 442 I C -0.142 175.874 176.117 -0.168 0.000 0.995 442 I CA -1.134 60.060 61.300 -0.177 0.000 1.148 442 I CB 1.366 39.115 38.000 -0.419 0.000 1.323 442 I HN 0.531 nan 8.210 nan 0.000 0.461 443 K N 5.671 125.943 120.400 -0.214 0.000 2.383 443 K HA 0.348 4.669 4.320 0.001 0.000 0.286 443 K C -2.280 174.135 176.600 -0.310 0.000 1.051 443 K CA -1.537 54.533 56.287 -0.361 0.000 0.974 443 K CB 0.544 32.728 32.500 -0.526 0.000 0.968 443 K HN 0.461 nan 8.250 nan 0.000 0.475 444 P HA 0.078 nan 4.420 nan 0.000 0.272 444 P C -0.286 176.946 177.300 -0.113 0.000 1.230 444 P CA -0.346 62.681 63.100 -0.122 0.000 0.788 444 P CB 1.026 32.702 31.700 -0.042 0.000 0.949 445 G N 1.355 110.146 108.800 -0.015 0.000 2.461 445 G HA2 0.546 4.506 3.960 0.001 0.000 0.329 445 G HA3 0.546 4.506 3.960 0.001 0.000 0.329 445 G C -2.590 172.399 174.900 0.148 0.000 1.170 445 G CA -1.659 43.468 45.100 0.045 0.000 0.935 445 G HN 0.363 nan 8.290 nan 0.000 0.492 446 P HA 0.228 nan 4.420 nan 0.000 0.272 446 P C -1.495 176.041 177.300 0.393 0.000 1.230 446 P CA 0.073 63.312 63.100 0.232 0.000 0.788 446 P CB 0.685 32.529 31.700 0.240 0.000 0.949 447 Y N -1.531 118.891 120.300 0.205 0.000 2.504 447 Y HA 0.678 5.229 4.550 0.002 0.000 0.344 447 Y C -3.044 172.664 175.900 -0.319 0.000 1.023 447 Y CA -3.385 54.652 58.100 -0.105 0.000 1.020 447 Y CB 0.961 39.331 38.460 -0.150 0.000 1.282 447 Y HN 0.186 nan 8.280 nan 0.000 0.454 448 P HA 0.253 nan 4.420 nan 0.000 0.279 448 P C -1.194 176.033 177.300 -0.122 0.000 1.252 448 P CA 0.085 62.645 63.100 -0.900 0.000 0.811 448 P CB 1.472 32.229 31.700 -1.572 0.000 1.035 449 W N 0.213 121.295 121.300 -0.364 0.000 3.213 449 W HA 0.396 5.056 4.660 0.000 0.000 0.318 449 W C -1.106 175.333 176.519 -0.134 0.000 1.248 449 W CA -1.156 56.100 57.345 -0.148 0.000 1.187 449 W CB 0.386 29.835 29.460 -0.019 0.000 1.403 449 W HN 0.222 nan 8.180 nan 0.000 0.556 450 R N 2.829 123.269 120.500 -0.100 0.000 2.429 450 R HA 0.127 4.468 4.340 0.001 0.000 0.302 450 R C -0.218 175.870 176.300 -0.353 0.000 1.268 450 R CA 0.200 56.169 56.100 -0.219 0.000 1.090 450 R CB 0.253 30.503 30.300 -0.084 0.000 1.102 450 R HN 0.570 nan 8.270 nan 0.000 0.522 451 N N 1.109 119.419 118.700 -0.650 0.000 3.379 451 N HA 0.128 4.869 4.740 0.001 0.000 0.197 451 N C 0.412 175.673 175.510 -0.415 0.000 1.350 451 N CA 0.323 52.968 53.050 -0.674 0.000 1.140 451 N CB 0.320 37.955 38.487 -1.421 0.000 1.164 451 N HN 0.394 nan 8.380 nan 0.000 0.627 452 G N -0.275 108.265 108.800 -0.433 0.000 2.547 452 G HA2 0.370 4.330 3.960 0.001 0.000 0.291 452 G HA3 0.370 4.330 3.960 0.001 0.000 0.291 452 G C -1.844 172.925 174.900 -0.219 0.000 1.211 452 G CA -0.805 44.150 45.100 -0.242 0.000 0.950 452 G HN 0.283 nan 8.290 nan 0.000 0.504 453 P HA -0.012 nan 4.420 nan 0.000 0.221 453 P C 0.632 177.891 177.300 -0.069 0.000 1.150 453 P CA 0.938 63.982 63.100 -0.093 0.000 0.800 453 P CB 0.388 32.059 31.700 -0.048 0.000 0.787 454 N N -0.241 118.436 118.700 -0.037 0.000 2.610 454 N HA 0.075 4.816 4.740 0.001 0.000 0.307 454 N C -1.255 174.331 175.510 0.127 0.000 1.813 454 N CA -0.149 52.950 53.050 0.081 0.000 0.901 454 N CB -0.311 38.267 38.487 0.152 0.000 1.354 454 N HN -0.210 nan 8.380 nan 0.000 0.491 455 D N 0.134 120.468 120.400 -0.110 0.000 2.225 455 D HA 0.268 4.909 4.640 0.001 0.000 0.248 455 D C -0.573 175.695 176.300 -0.054 0.000 1.096 455 D CA 0.239 54.183 54.000 -0.094 0.000 0.863 455 D CB 0.624 41.142 40.800 -0.469 0.000 1.156 455 D HN 0.201 nan 8.370 nan 0.000 0.450 456 W N 2.193 123.596 121.300 0.172 0.000 2.683 456 W HA 0.316 4.977 4.660 0.001 0.000 0.329 456 W C 0.266 176.851 176.519 0.111 0.000 1.037 456 W CA -0.889 56.558 57.345 0.169 0.000 1.232 456 W CB 1.111 30.603 29.460 0.053 0.000 1.390 456 W HN -0.099 nan 8.180 nan 0.000 0.465 457 R N 2.967 123.506 120.500 0.066 0.000 2.438 457 R HA 0.329 4.669 4.340 0.001 0.000 0.287 457 R C -2.184 174.075 176.300 -0.068 0.000 1.077 457 R CA -2.230 53.703 56.100 -0.280 0.000 1.034 457 R CB -0.098 29.678 30.300 -0.873 0.000 0.993 457 R HN 0.130 nan 8.270 nan 0.000 0.459 458 P HA 0.102 nan 4.420 nan 0.000 0.274 458 P C -0.845 176.588 177.300 0.221 0.000 1.256 458 P CA -0.403 62.750 63.100 0.089 0.000 0.795 458 P CB 0.511 32.236 31.700 0.041 0.000 1.038 459 A N 1.828 124.774 122.820 0.211 0.000 2.492 459 A HA 0.350 4.670 4.320 0.001 0.000 0.254 459 A C 0.189 177.965 177.584 0.321 0.000 1.091 459 A CA 0.488 52.647 52.037 0.203 0.000 0.768 459 A CB -0.893 18.165 19.000 0.096 0.000 1.028 459 A HN 0.724 nan 8.150 nan 0.000 0.498 460 H N 0.212 119.293 119.070 0.017 0.000 3.016 460 H HA 0.692 5.249 4.556 0.001 0.000 0.362 460 H C -1.850 173.323 175.328 -0.259 0.000 1.233 460 H CA -1.299 54.585 56.048 -0.274 0.000 1.124 460 H CB 1.070 30.450 29.762 -0.636 0.000 1.850 460 H HN 0.428 nan 8.280 nan 0.000 0.549 461 I N 2.469 122.812 120.570 -0.379 0.000 2.466 461 I HA 0.188 4.359 4.170 0.001 0.000 0.289 461 I C -0.112 175.765 176.117 -0.400 0.000 1.026 461 I CA -0.665 60.448 61.300 -0.311 0.000 1.078 461 I CB 1.811 39.736 38.000 -0.125 0.000 1.249 461 I HN 0.462 nan 8.210 nan 0.000 0.429 462 H N 5.610 124.309 119.070 -0.618 0.000 2.548 462 H HA 0.367 4.924 4.556 0.002 0.000 0.331 462 H C -1.135 173.734 175.328 -0.764 0.000 1.093 462 H CA 0.138 55.661 56.048 -0.875 0.000 1.367 462 H CB 1.450 30.069 29.762 -1.905 0.000 1.455 462 H HN 0.290 nan 8.280 nan 0.000 0.519 463 F N -0.015 119.668 119.950 -0.446 0.000 2.546 463 F HA 0.450 4.978 4.527 0.002 0.000 0.320 463 F C 0.581 176.373 175.800 -0.014 0.000 1.076 463 F CA -0.611 57.280 58.000 -0.181 0.000 0.928 463 F CB 2.387 41.373 39.000 -0.024 0.000 1.189 463 F HN 0.559 nan 8.300 nan 0.000 0.465 464 G N 3.267 112.208 108.800 0.236 0.000 2.737 464 G HA2 0.648 4.609 3.960 0.001 0.000 0.290 464 G HA3 0.648 4.609 3.960 0.001 0.000 0.290 464 G C -1.807 173.211 174.900 0.196 0.000 1.482 464 G CA -0.413 44.841 45.100 0.257 0.000 1.017 464 G HN 0.388 nan 8.290 nan 0.000 0.529 465 I N 2.065 122.742 120.570 0.179 0.000 2.418 465 I HA 0.266 4.437 4.170 0.001 0.000 0.287 465 I C 1.357 177.549 176.117 0.125 0.000 1.008 465 I CA -0.616 60.771 61.300 0.145 0.000 1.104 465 I CB 2.036 40.114 38.000 0.131 0.000 1.264 465 I HN 0.527 nan 8.210 nan 0.000 0.438 466 S N 4.127 119.911 115.700 0.139 0.000 2.335 466 S HA 0.365 4.836 4.470 0.001 0.000 0.217 466 S C 1.169 175.836 174.600 0.112 0.000 1.032 466 S CA 0.456 58.753 58.200 0.161 0.000 0.985 466 S CB -0.770 62.609 63.200 0.298 0.000 0.896 466 S HN 1.387 nan 8.310 nan 0.000 0.445 467 G N 1.585 110.456 108.800 0.117 0.000 2.760 467 G HA2 -0.105 3.856 3.960 0.001 0.000 0.246 467 G HA3 -0.105 3.856 3.960 0.001 0.000 0.246 467 G C -2.322 172.627 174.900 0.081 0.000 1.359 467 G CA -0.332 44.819 45.100 0.085 0.000 0.861 467 G HN 0.334 nan 8.290 nan 0.000 0.541 468 P HA 0.126 nan 4.420 nan 0.000 0.223 468 P C 0.995 178.329 177.300 0.056 0.000 1.151 468 P CA 1.883 65.056 63.100 0.121 0.000 0.787 468 P CB 0.118 31.974 31.700 0.260 0.000 0.788 469 S N -1.519 114.122 115.700 -0.099 0.000 2.732 469 S HA 0.381 4.852 4.470 0.001 0.000 0.293 469 S C 0.877 175.368 174.600 -0.181 0.000 1.159 469 S CA -0.785 57.301 58.200 -0.190 0.000 0.847 469 S CB 0.522 63.462 63.200 -0.433 0.000 1.169 469 S HN 0.015 nan 8.310 nan 0.000 0.501 470 I N -1.666 118.820 120.570 -0.139 0.000 2.928 470 I HA 0.315 4.486 4.170 0.001 0.000 0.266 470 I C 1.975 178.013 176.117 -0.132 0.000 1.234 470 I CA 0.780 62.029 61.300 -0.086 0.000 1.483 470 I CB -0.502 37.474 38.000 -0.039 0.000 1.097 470 I HN 0.634 nan 8.210 nan 0.000 0.455 471 A N 1.755 124.423 122.820 -0.254 0.000 2.067 471 A HA -0.064 4.257 4.320 0.001 0.000 0.217 471 A C 2.355 179.775 177.584 -0.274 0.000 1.156 471 A CA 1.686 53.563 52.037 -0.266 0.000 0.683 471 A CB -0.953 17.839 19.000 -0.347 0.000 0.808 471 A HN 0.610 nan 8.150 nan 0.000 0.455 472 T N -2.923 111.427 114.554 -0.339 0.000 3.037 472 T HA 0.147 4.497 4.350 0.001 0.000 0.251 472 T C 0.858 175.525 174.700 -0.055 0.000 1.079 472 T CA 0.331 62.319 62.100 -0.187 0.000 1.067 472 T CB -0.300 68.456 68.868 -0.187 0.000 0.948 472 T HN 0.214 nan 8.240 nan 0.000 0.496 473 K N 1.709 122.081 120.400 -0.047 0.000 2.530 473 K HA 0.260 4.581 4.320 0.001 0.000 0.280 473 K C -0.827 175.799 176.600 0.043 0.000 1.004 473 K CA -0.153 56.147 56.287 0.021 0.000 1.071 473 K CB -0.257 32.258 32.500 0.025 0.000 0.876 473 K HN 0.420 nan 8.250 nan 0.000 0.487 474 L N 5.444 126.718 121.223 0.084 0.000 2.482 474 L HA 0.566 4.907 4.340 0.001 0.000 0.263 474 L C -1.543 175.415 176.870 0.146 0.000 0.957 474 L CA -0.467 54.440 54.840 0.111 0.000 0.836 474 L CB 1.590 43.725 42.059 0.127 0.000 1.324 474 L HN 0.738 nan 8.230 nan 0.000 0.406 475 I N 3.602 124.266 120.570 0.156 0.000 2.436 475 I HA 0.548 4.719 4.170 0.001 0.000 0.289 475 I C -0.303 175.910 176.117 0.159 0.000 1.010 475 I CA -0.160 61.253 61.300 0.189 0.000 1.098 475 I CB 2.129 40.267 38.000 0.230 0.000 1.266 475 I HN 0.687 nan 8.210 nan 0.000 0.434 476 T N 4.790 119.428 114.554 0.140 0.000 2.654 476 T HA 0.511 4.862 4.350 0.001 0.000 0.289 476 T C -1.530 173.138 174.700 -0.053 0.000 1.062 476 T CA -0.410 61.737 62.100 0.078 0.000 1.041 476 T CB 1.948 70.888 68.868 0.121 0.000 1.417 476 T HN 0.583 nan 8.240 nan 0.000 0.510 477 Q N 0.970 120.644 119.800 -0.210 0.000 2.372 477 Q HA 0.574 4.914 4.340 0.001 0.000 0.273 477 Q C -1.418 174.087 176.000 -0.825 0.000 1.078 477 Q CA -0.672 54.785 55.803 -0.575 0.000 0.806 477 Q CB 2.939 31.186 28.738 -0.820 0.000 1.332 477 Q HN 0.608 nan 8.270 nan 0.000 0.435 478 L N 2.338 122.946 121.223 -1.024 0.000 2.309 478 L HA 0.553 4.893 4.340 0.001 0.000 0.282 478 L C -1.666 174.450 176.870 -1.257 0.000 1.036 478 L CA -0.426 53.604 54.840 -1.349 0.000 0.806 478 L CB 0.589 41.752 42.059 -1.493 0.000 1.220 478 L HN 0.631 nan 8.230 nan 0.000 0.429 479 Y N 3.180 123.083 120.300 -0.661 0.000 2.562 479 Y HA 0.497 5.048 4.550 0.002 0.000 0.343 479 Y C -0.631 174.921 175.900 -0.580 0.000 1.025 479 Y CA -0.547 57.273 58.100 -0.465 0.000 1.082 479 Y CB 1.745 40.051 38.460 -0.256 0.000 1.264 479 Y HN 0.379 nan 8.280 nan 0.000 0.478 480 F N 0.527 120.448 119.950 -0.049 0.000 2.399 480 F HA 0.238 4.766 4.527 0.001 0.000 0.334 480 F C 0.515 176.321 175.800 0.011 0.000 1.097 480 F CA -0.990 56.936 58.000 -0.123 0.000 1.076 480 F CB 0.987 39.823 39.000 -0.274 0.000 1.162 480 F HN 0.430 nan 8.300 nan 0.000 0.495 481 E N 1.531 121.901 120.200 0.283 0.000 2.585 481 E HA 0.204 4.555 4.350 0.001 0.000 0.252 481 E C 1.107 177.814 176.600 0.178 0.000 0.981 481 E CA 1.068 57.602 56.400 0.225 0.000 0.943 481 E CB 0.130 29.991 29.700 0.268 0.000 0.923 481 E HN 0.921 nan 8.360 nan 0.000 0.486 482 G N 4.304 113.167 108.800 0.106 0.000 2.205 482 G HA2 -0.294 3.666 3.960 0.001 0.000 0.261 482 G HA3 -0.294 3.666 3.960 0.001 0.000 0.261 482 G C 0.136 175.065 174.900 0.048 0.000 0.980 482 G CA 0.182 45.323 45.100 0.068 0.000 0.632 482 G HN 0.716 nan 8.290 nan 0.000 0.533 483 D N 1.801 122.240 120.400 0.064 0.000 2.426 483 D HA 0.201 4.842 4.640 0.001 0.000 0.261 483 D C 0.112 176.412 176.300 -0.001 0.000 1.245 483 D CA -0.848 53.176 54.000 0.039 0.000 0.917 483 D CB 1.108 41.955 40.800 0.078 0.000 1.123 483 D HN 0.276 nan 8.370 nan 0.000 0.508 484 P HA -0.098 nan 4.420 nan 0.000 0.231 484 P C 1.426 178.701 177.300 -0.041 0.000 1.158 484 P CA 0.502 63.583 63.100 -0.031 0.000 0.763 484 P CB 0.322 32.001 31.700 -0.035 0.000 0.805 485 L N -1.289 119.911 121.223 -0.038 0.000 2.509 485 L HA 0.057 4.398 4.340 0.001 0.000 0.222 485 L C 2.516 179.337 176.870 -0.081 0.000 1.123 485 L CA 0.201 55.020 54.840 -0.034 0.000 0.856 485 L CB -0.482 41.579 42.059 0.004 0.000 0.985 485 L HN -0.146 nan 8.230 nan 0.000 0.456 486 I N 0.790 121.286 120.570 -0.123 0.000 2.163 486 I HA -0.213 3.958 4.170 0.001 0.000 0.243 486 I C -0.406 175.587 176.117 -0.207 0.000 1.085 486 I CA 1.522 62.679 61.300 -0.237 0.000 1.347 486 I CB -1.158 36.698 38.000 -0.241 0.000 1.044 486 I HN 0.228 nan 8.210 nan 0.000 0.408 487 P HA -0.029 nan 4.420 nan 0.000 0.233 487 P C 1.518 178.770 177.300 -0.080 0.000 1.167 487 P CA 1.175 64.211 63.100 -0.105 0.000 0.770 487 P CB 0.051 31.707 31.700 -0.073 0.000 0.837 488 M N -2.214 117.347 119.600 -0.065 0.000 2.510 488 M HA 0.047 4.528 4.480 0.001 0.000 0.256 488 M C 0.670 176.967 176.300 -0.006 0.000 1.132 488 M CA 0.077 55.362 55.300 -0.025 0.000 1.105 488 M CB -0.032 32.569 32.600 0.001 0.000 1.375 488 M HN -0.088 nan 8.290 nan 0.000 0.477 489 C N 2.379 121.652 119.300 -0.046 0.000 2.576 489 C HA 0.183 4.644 4.460 0.001 0.000 0.401 489 C C -1.178 173.794 174.990 -0.031 0.000 1.314 489 C CA -1.466 57.538 59.018 -0.024 0.000 1.855 489 C CB 0.394 28.044 27.740 -0.151 0.000 2.537 489 C HN 0.255 nan 8.230 nan 0.000 0.578 490 P HA -0.036 nan 4.420 nan 0.000 0.221 490 P C 1.392 178.678 177.300 -0.023 0.000 1.150 490 P CA 1.377 64.523 63.100 0.078 0.000 0.800 490 P CB 0.075 31.895 31.700 0.199 0.000 0.787 491 I N -1.447 119.009 120.570 -0.189 0.000 2.353 491 I HA -0.164 4.007 4.170 0.001 0.000 0.248 491 I C 2.026 177.996 176.117 -0.244 0.000 1.119 491 I CA 1.154 62.209 61.300 -0.409 0.000 1.417 491 I CB -0.439 37.149 38.000 -0.685 0.000 1.078 491 I HN -0.173 nan 8.210 nan 0.000 0.421 492 V N 0.683 120.434 119.914 -0.272 0.000 2.379 492 V HA -0.227 3.893 4.120 0.001 0.000 0.245 492 V C 2.154 178.134 176.094 -0.190 0.000 1.044 492 V CA 1.621 63.741 62.300 -0.300 0.000 1.036 492 V CB -0.608 30.925 31.823 -0.484 0.000 0.664 492 V HN 0.347 nan 8.190 nan 0.000 0.453 493 K N 0.878 121.195 120.400 -0.139 0.000 2.555 493 K HA -0.063 4.258 4.320 0.001 0.000 0.193 493 K C 2.178 178.748 176.600 -0.049 0.000 1.032 493 K CA 1.119 57.353 56.287 -0.088 0.000 1.004 493 K CB -0.175 32.290 32.500 -0.057 0.000 0.804 493 K HN 0.657 nan 8.250 nan 0.000 0.496 494 S N 0.579 116.259 115.700 -0.033 0.000 2.447 494 S HA -0.053 4.418 4.470 0.001 0.000 0.233 494 S C 0.890 175.483 174.600 -0.011 0.000 1.006 494 S CA 0.366 58.579 58.200 0.021 0.000 0.957 494 S CB -0.338 62.907 63.200 0.076 0.000 0.773 494 S HN 0.144 nan 8.310 nan 0.000 0.507 495 I N 2.020 122.549 120.570 -0.068 0.000 2.301 495 I HA 0.321 4.492 4.170 0.001 0.000 0.292 495 I C 1.443 177.482 176.117 -0.130 0.000 1.046 495 I CA -0.340 60.886 61.300 -0.123 0.000 1.282 495 I CB 1.152 39.033 38.000 -0.199 0.000 1.409 495 I HN 0.205 nan 8.210 nan 0.000 0.484 496 A N 5.328 128.086 122.820 -0.102 0.000 1.933 496 A HA -0.174 4.147 4.320 0.001 0.000 0.218 496 A C 1.164 178.681 177.584 -0.112 0.000 1.175 496 A CA 1.080 53.070 52.037 -0.079 0.000 0.628 496 A CB -0.482 18.496 19.000 -0.036 0.000 0.814 496 A HN 0.795 nan 8.150 nan 0.000 0.444 497 N N -0.093 118.495 118.700 -0.187 0.000 2.430 497 N HA 0.282 5.022 4.740 0.001 0.000 0.265 497 N C -2.155 173.200 175.510 -0.259 0.000 1.100 497 N CA -1.490 51.430 53.050 -0.218 0.000 0.961 497 N CB 1.264 39.555 38.487 -0.328 0.000 1.075 497 N HN -0.047 nan 8.380 nan 0.000 0.478 498 P HA -0.081 nan 4.420 nan 0.000 0.223 498 P C 0.045 177.265 177.300 -0.132 0.000 1.151 498 P CA 1.038 64.059 63.100 -0.132 0.000 0.787 498 P CB 0.275 31.930 31.700 -0.074 0.000 0.788 499 E N -0.426 119.700 120.200 -0.124 0.000 2.285 499 E HA -0.024 4.326 4.350 0.001 0.000 0.194 499 E C 1.952 178.470 176.600 -0.138 0.000 0.997 499 E CA 0.796 57.175 56.400 -0.035 0.000 0.845 499 E CB -0.364 29.420 29.700 0.141 0.000 0.782 499 E HN 0.185 nan 8.360 nan 0.000 0.491 500 A N 0.767 123.253 122.820 -0.557 0.000 2.016 500 A HA -0.045 4.275 4.320 0.001 0.000 0.217 500 A C 2.349 179.717 177.584 -0.360 0.000 1.162 500 A CA 0.530 52.074 52.037 -0.822 0.000 0.662 500 A CB -0.161 17.884 19.000 -1.591 0.000 0.812 500 A HN 0.099 nan 8.150 nan 0.000 0.450 501 V N 0.015 119.770 119.914 -0.266 0.000 2.548 501 V HA -0.206 3.915 4.120 0.001 0.000 0.249 501 V C 2.572 178.625 176.094 -0.068 0.000 1.055 501 V CA 1.687 63.890 62.300 -0.161 0.000 1.065 501 V CB -0.629 31.090 31.823 -0.174 0.000 0.681 501 V HN 0.516 nan 8.190 nan 0.000 0.462 502 Q N -0.135 119.636 119.800 -0.048 0.000 2.170 502 Q HA -0.227 4.114 4.340 0.001 0.000 0.203 502 Q C 2.220 178.257 176.000 0.063 0.000 0.976 502 Q CA 1.451 57.262 55.803 0.013 0.000 0.858 502 Q CB -0.273 28.479 28.738 0.024 0.000 0.907 502 Q HN 0.687 nan 8.270 nan 0.000 0.433 503 Q N -0.201 119.643 119.800 0.073 0.000 2.369 503 Q HA 0.007 4.348 4.340 0.001 0.000 0.206 503 Q C 1.706 177.822 176.000 0.193 0.000 0.963 503 Q CA 0.437 56.306 55.803 0.109 0.000 0.894 503 Q CB 0.204 29.015 28.738 0.122 0.000 0.965 503 Q HN 0.356 nan 8.270 nan 0.000 0.475 504 L N 0.448 121.781 121.223 0.183 0.000 2.592 504 L HA 0.108 4.449 4.340 0.001 0.000 0.227 504 L C 0.210 177.161 176.870 0.135 0.000 1.127 504 L CA -0.207 54.778 54.840 0.242 0.000 0.884 504 L CB 0.292 42.483 42.059 0.220 0.000 1.065 504 L HN 0.114 nan 8.230 nan 0.000 0.457 505 I N 1.299 121.949 120.570 0.133 0.000 2.312 505 I HA 0.246 4.417 4.170 0.001 0.000 0.291 505 I C 0.730 176.898 176.117 0.084 0.000 1.031 505 I CA -0.380 60.958 61.300 0.062 0.000 1.293 505 I CB 0.748 38.789 38.000 0.069 0.000 1.403 505 I HN -0.097 nan 8.210 nan 0.000 0.484 506 A N 8.389 131.171 122.820 -0.064 0.000 2.409 506 A HA 0.417 4.737 4.320 0.001 0.000 0.262 506 A C 0.377 178.117 177.584 0.261 0.000 1.113 506 A CA -0.513 51.564 52.037 0.067 0.000 0.790 506 A CB 0.350 19.222 19.000 -0.214 0.000 1.046 506 A HN 0.661 nan 8.150 nan 0.000 0.496 507 K N 2.029 122.599 120.400 0.284 0.000 2.123 507 K HA 0.391 4.712 4.320 0.001 0.000 0.259 507 K C -0.773 175.914 176.600 0.144 0.000 0.960 507 K CA -0.924 55.505 56.287 0.236 0.000 0.872 507 K CB 1.769 34.346 32.500 0.128 0.000 1.079 507 K HN 0.545 nan 8.250 nan 0.000 0.440 508 L N 2.232 123.430 121.223 -0.042 0.000 2.534 508 L HA -0.009 4.331 4.340 0.001 0.000 0.271 508 L C -0.279 176.457 176.870 -0.222 0.000 1.178 508 L CA 0.785 55.372 54.840 -0.422 0.000 0.907 508 L CB -0.063 41.816 42.059 -0.300 0.000 1.164 508 L HN 0.495 nan 8.230 nan 0.000 0.482 509 D N 5.338 125.588 120.400 -0.250 0.000 2.477 509 D HA 0.158 4.799 4.640 0.001 0.000 0.239 509 D C 0.766 177.003 176.300 -0.105 0.000 1.102 509 D CA -0.332 53.603 54.000 -0.108 0.000 0.901 509 D CB 0.868 41.642 40.800 -0.042 0.000 1.026 509 D HN 0.505 nan 8.370 nan 0.000 0.515 510 M N 1.630 121.179 119.600 -0.085 0.000 2.394 510 M HA -0.036 4.445 4.480 0.001 0.000 0.264 510 M C 1.212 177.488 176.300 -0.041 0.000 1.073 510 M CA 0.564 55.825 55.300 -0.064 0.000 1.111 510 M CB -0.389 32.180 32.600 -0.052 0.000 1.401 510 M HN 0.340 nan 8.290 nan 0.000 0.448 511 N N 0.444 119.123 118.700 -0.035 0.000 2.331 511 N HA -0.108 4.633 4.740 0.001 0.000 0.180 511 N C 1.078 176.572 175.510 -0.026 0.000 1.019 511 N CA 0.908 53.942 53.050 -0.026 0.000 0.881 511 N CB -0.268 38.205 38.487 -0.022 0.000 0.972 511 N HN 0.331 nan 8.380 nan 0.000 0.435 512 N N 0.470 119.155 118.700 -0.025 0.000 2.280 512 N HA 0.142 4.883 4.740 0.001 0.000 0.192 512 N C -0.418 175.088 175.510 -0.007 0.000 1.109 512 N CA -0.164 52.875 53.050 -0.018 0.000 0.855 512 N CB 0.283 38.764 38.487 -0.011 0.000 0.974 512 N HN 0.131 nan 8.380 nan 0.000 0.482 513 A N 0.272 123.083 122.820 -0.015 0.000 2.388 513 A HA 0.313 4.634 4.320 0.001 0.000 0.257 513 A C -0.072 177.511 177.584 -0.001 0.000 1.095 513 A CA -0.299 51.734 52.037 -0.007 0.000 0.791 513 A CB 0.136 19.122 19.000 -0.023 0.000 1.029 513 A HN 0.191 nan 8.150 nan 0.000 0.489 514 N N 2.426 121.132 118.700 0.009 0.000 2.420 514 N HA 0.362 5.103 4.740 0.001 0.000 0.249 514 N C -2.789 172.725 175.510 0.005 0.000 1.033 514 N CA -1.410 51.645 53.050 0.009 0.000 0.944 514 N CB 0.849 39.347 38.487 0.017 0.000 1.113 514 N HN 0.307 nan 8.380 nan 0.000 0.502 515 P HA 0.022 nan 4.420 nan 0.000 0.262 515 P C 0.354 177.655 177.300 0.002 0.000 1.182 515 P CA 0.174 63.274 63.100 -0.001 0.000 0.761 515 P CB 0.409 32.108 31.700 -0.002 0.000 0.795 516 M N 0.081 119.681 119.600 0.001 0.000 2.872 516 M HA -0.242 4.239 4.480 0.001 0.000 0.183 516 M C 0.329 176.632 176.300 0.005 0.000 0.631 516 M CA 1.343 56.645 55.300 0.002 0.000 0.672 516 M CB -2.222 30.379 32.600 0.002 0.000 2.432 516 M HN 0.471 nan 8.290 nan 0.000 0.376 517 D N -0.541 119.863 120.400 0.007 0.000 3.045 517 D HA 0.296 4.937 4.640 0.001 0.000 0.196 517 D C 0.191 176.501 176.300 0.016 0.000 1.520 517 D CA 1.404 55.411 54.000 0.011 0.000 1.466 517 D CB 0.742 41.550 40.800 0.014 0.000 1.152 517 D HN 0.563 nan 8.370 nan 0.000 0.254 518 C N 0.656 119.969 119.300 0.022 0.000 2.994 518 C HA 0.813 5.274 4.460 0.001 0.000 0.305 518 C C 0.090 175.100 174.990 0.033 0.000 1.251 518 C CA -1.262 57.776 59.018 0.033 0.000 1.478 518 C CB 0.309 28.079 27.740 0.050 0.000 1.922 518 C HN 0.383 nan 8.230 nan 0.000 0.472 519 L N 1.722 122.972 121.223 0.045 0.000 2.488 519 L HA 0.789 5.129 4.340 0.001 0.000 0.249 519 L C 0.679 177.584 176.870 0.058 0.000 1.151 519 L CA -0.056 54.799 54.840 0.025 0.000 0.806 519 L CB 1.034 43.105 42.059 0.020 0.000 1.261 519 L HN 1.084 nan 8.230 nan 0.000 0.484 520 A N -0.085 122.724 122.820 -0.018 0.000 2.515 520 A HA 0.720 5.041 4.320 0.001 0.000 0.298 520 A C -1.945 175.576 177.584 -0.104 0.000 1.059 520 A CA -0.339 51.724 52.037 0.043 0.000 0.698 520 A CB 1.199 20.218 19.000 0.032 0.000 1.289 520 A HN 0.472 nan 8.150 nan 0.000 0.404 521 Y N 0.008 120.404 120.300 0.161 0.000 2.462 521 Y HA 0.692 5.242 4.550 0.001 0.000 0.346 521 Y C 0.239 176.230 175.900 0.152 0.000 0.976 521 Y CA -0.439 57.764 58.100 0.172 0.000 1.044 521 Y CB 2.294 40.903 38.460 0.248 0.000 1.230 521 Y HN 0.785 nan 8.280 nan 0.000 0.455 522 R N 2.785 123.438 120.500 0.254 0.000 2.338 522 R HA 0.558 4.899 4.340 0.001 0.000 0.317 522 R C -2.250 174.215 176.300 0.275 0.000 0.968 522 R CA -0.497 55.720 56.100 0.196 0.000 0.849 522 R CB 0.488 30.853 30.300 0.109 0.000 1.128 522 R HN 0.528 nan 8.270 nan 0.000 0.448 523 F N 4.441 124.422 119.950 0.051 0.000 2.716 523 F HA 0.405 4.933 4.527 0.000 0.000 0.354 523 F C -1.344 174.480 175.800 0.039 0.000 1.168 523 F CA -1.167 56.835 58.000 0.003 0.000 1.045 523 F CB 1.226 40.176 39.000 -0.083 0.000 1.311 523 F HN 0.542 nan 8.300 nan 0.000 0.477 524 D N 6.812 127.025 120.400 -0.312 0.000 2.249 524 D HA 0.387 5.028 4.640 0.001 0.000 0.246 524 D C -0.018 175.953 176.300 -0.548 0.000 1.114 524 D CA 0.218 54.033 54.000 -0.309 0.000 0.854 524 D CB 2.072 42.771 40.800 -0.169 0.000 1.132 524 D HN 0.406 nan 8.370 nan 0.000 0.461 525 I N 1.524 121.850 120.570 -0.405 0.000 2.359 525 I HA 0.224 4.394 4.170 0.001 0.000 0.294 525 I C -0.183 175.831 176.117 -0.173 0.000 0.987 525 I CA -0.887 60.189 61.300 -0.373 0.000 1.225 525 I CB 1.792 39.629 38.000 -0.272 0.000 1.366 525 I HN -0.068 nan 8.210 nan 0.000 0.466 526 V N 7.221 127.057 119.914 -0.130 0.000 2.357 526 V HA 0.431 4.552 4.120 0.001 0.000 0.284 526 V C 0.148 176.234 176.094 -0.013 0.000 1.018 526 V CA -0.517 61.745 62.300 -0.064 0.000 0.841 526 V CB 1.231 33.013 31.823 -0.067 0.000 0.991 526 V HN 0.503 nan 8.190 nan 0.000 0.437 527 L N 3.751 124.983 121.223 0.016 0.000 2.400 527 L HA 0.613 4.954 4.340 0.001 0.000 0.264 527 L C 0.725 177.638 176.870 0.073 0.000 1.061 527 L CA -1.038 53.835 54.840 0.056 0.000 0.799 527 L CB 0.935 43.035 42.059 0.069 0.000 1.240 527 L HN 0.505 nan 8.230 nan 0.000 0.461 528 R N 0.288 120.852 120.500 0.106 0.000 2.585 528 R HA 0.104 4.444 4.340 0.001 0.000 0.275 528 R C 0.240 176.677 176.300 0.228 0.000 1.018 528 R CA -0.016 56.172 56.100 0.146 0.000 1.072 528 R CB 0.086 30.495 30.300 0.182 0.000 0.953 528 R HN 0.795 nan 8.270 nan 0.000 0.419 529 G N 2.084 110.954 108.800 0.117 0.000 2.340 529 G HA2 -0.049 3.912 3.960 0.001 0.000 0.245 529 G HA3 -0.049 3.912 3.960 0.001 0.000 0.245 529 G C -0.535 174.561 174.900 0.326 0.000 1.294 529 G CA -0.294 44.901 45.100 0.157 0.000 0.896 529 G HN 0.559 nan 8.290 nan 0.000 0.522 530 Q N 1.200 121.169 119.800 0.281 0.000 2.271 530 Q HA 0.537 4.878 4.340 0.001 0.000 0.258 530 Q C 0.205 176.083 176.000 -0.205 0.000 0.936 530 Q CA -0.828 54.871 55.803 -0.173 0.000 0.909 530 Q CB 0.871 29.511 28.738 -0.164 0.000 1.253 530 Q HN 0.767 nan 8.270 nan 0.000 0.440 531 R N 0.202 120.498 120.500 -0.340 0.000 2.771 531 R HA 0.716 5.057 4.340 0.001 0.000 0.274 531 R C -1.101 174.987 176.300 -0.353 0.000 0.987 531 R CA -0.905 54.981 56.100 -0.357 0.000 0.908 531 R CB 0.739 30.867 30.300 -0.286 0.000 1.213 531 R HN 0.390 nan 8.270 nan 0.000 0.468 532 K N 0.605 120.817 120.400 -0.313 0.000 2.219 532 K HA 0.259 4.580 4.320 0.001 0.000 0.258 532 K C 0.280 176.688 176.600 -0.320 0.000 1.008 532 K CA 0.069 56.197 56.287 -0.265 0.000 0.928 532 K CB 0.052 32.431 32.500 -0.202 0.000 0.983 532 K HN 0.786 nan 8.250 nan 0.000 0.484 533 T N -0.128 114.281 114.554 -0.242 0.000 2.919 533 T HA 0.472 4.823 4.350 0.001 0.000 0.302 533 T C -0.048 174.540 174.700 -0.187 0.000 1.031 533 T CA -0.008 61.959 62.100 -0.222 0.000 1.127 533 T CB 0.067 68.866 68.868 -0.115 0.000 0.952 533 T HN 1.067 nan 8.240 nan 0.000 0.540 534 H N -0.237 118.766 119.070 -0.111 0.000 2.954 534 H HA 0.415 4.972 4.556 0.001 0.000 0.361 534 H C -0.305 174.977 175.328 -0.078 0.000 1.122 534 H CA -2.854 53.051 56.048 -0.239 0.000 1.217 534 H CB -0.228 29.377 29.762 -0.261 0.000 1.776 534 H HN 0.651 nan 8.280 nan 0.000 0.533 535 F N -0.903 119.124 119.950 0.128 0.000 3.100 535 F HA -0.249 4.279 4.527 0.001 0.000 0.284 535 F C 0.066 175.901 175.800 0.057 0.000 0.875 535 F CA 1.087 59.117 58.000 0.050 0.000 1.039 535 F CB -1.415 37.573 39.000 -0.021 0.000 1.111 535 F HN 0.645 nan 8.300 nan 0.000 0.575 536 E N 1.316 121.613 120.200 0.161 0.000 2.229 536 E HA 0.195 4.545 4.350 0.001 0.000 0.283 536 E C 0.543 177.192 176.600 0.081 0.000 1.030 536 E CA -0.462 56.006 56.400 0.114 0.000 0.836 536 E CB 0.366 30.110 29.700 0.074 0.000 1.068 536 E HN 0.256 nan 8.360 nan 0.000 0.401 537 N N 1.722 120.466 118.700 0.075 0.000 2.758 537 N HA -0.209 4.532 4.740 0.001 0.000 0.248 537 N C -0.564 174.983 175.510 0.061 0.000 1.076 537 N CA 0.748 53.832 53.050 0.056 0.000 0.696 537 N CB -1.961 36.549 38.487 0.039 0.000 0.979 537 N HN 0.655 nan 8.380 nan 0.000 0.550 538 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 59.079 59.018 0.101 0.000 1.963 538 C CB 0.000 27.779 27.740 0.064 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568