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_J 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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N 0.114 122.932 122.820 -0.004 0.000 2.322 302 A HA 0.699 5.020 4.320 0.002 0.000 0.269 302 A C 0.213 177.799 177.584 0.004 0.000 1.094 302 A CA 0.543 52.580 52.037 -0.001 0.000 0.807 302 A CB 0.395 19.392 19.000 -0.005 0.000 1.047 302 A HN 1.001 nan 8.150 nan 0.000 0.487 303 Q N 0.249 120.053 119.800 0.007 0.000 2.433 303 Q HA 0.546 4.886 4.340 0.002 0.000 0.279 303 Q C -1.036 174.973 176.000 0.014 0.000 1.105 303 Q CA -0.388 55.419 55.803 0.007 0.000 0.815 303 Q CB 1.185 29.923 28.738 0.001 0.000 1.403 303 Q HN 0.857 nan 8.270 nan 0.000 0.435 304 D N 0.263 120.670 120.400 0.012 0.000 2.435 304 D HA 0.217 4.857 4.640 0.002 0.000 0.230 304 D C 0.227 176.525 176.300 -0.004 0.000 1.215 304 D CA 0.341 54.350 54.000 0.016 0.000 0.947 304 D CB 0.070 40.880 40.800 0.016 0.000 1.048 304 D HN 0.641 nan 8.370 nan 0.000 0.512 305 N N 0.317 119.011 118.700 -0.011 0.000 2.145 305 N HA 0.110 4.851 4.740 0.002 0.000 0.219 305 N C -0.625 174.835 175.510 -0.083 0.000 1.266 305 N CA -0.500 52.524 53.050 -0.043 0.000 0.902 305 N CB 0.874 39.337 38.487 -0.039 0.000 1.078 305 N HN -0.010 nan 8.380 nan 0.000 0.513 306 S N 0.131 115.783 115.700 -0.080 0.000 2.568 306 S HA 0.601 5.072 4.470 0.002 0.000 0.302 306 S C -0.818 173.647 174.600 -0.226 0.000 1.082 306 S CA -0.849 57.227 58.200 -0.207 0.000 1.009 306 S CB 1.803 64.843 63.200 -0.267 0.000 1.069 306 S HN 0.067 nan 8.310 nan 0.000 0.500 307 R N 0.954 121.222 120.500 -0.388 0.000 2.621 307 R HA 0.540 4.881 4.340 0.002 0.000 0.292 307 R C -1.706 174.307 176.300 -0.478 0.000 0.969 307 R CA -0.511 55.435 56.100 -0.257 0.000 0.887 307 R CB 1.120 31.319 30.300 -0.169 0.000 1.180 307 R HN 0.550 nan 8.270 nan 0.000 0.450 308 F N 0.646 120.610 119.950 0.023 0.000 2.469 308 F HA 0.340 4.868 4.527 0.001 0.000 0.332 308 F C 0.707 176.528 175.800 0.034 0.000 1.103 308 F CA -1.001 57.023 58.000 0.040 0.000 0.979 308 F CB 1.516 40.535 39.000 0.031 0.000 1.137 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.740 124.754 119.914 0.167 0.000 2.599 309 V HA -0.094 4.027 4.120 0.002 0.000 0.300 309 V C 0.426 176.577 176.094 0.095 0.000 1.034 309 V CA -0.122 62.225 62.300 0.079 0.000 1.115 309 V CB -0.027 31.776 31.823 -0.033 0.000 0.934 309 V HN 0.400 nan 8.190 nan 0.000 0.485 310 I N 6.038 126.649 120.570 0.069 0.000 2.775 310 I HA 0.043 4.214 4.170 0.002 0.000 0.290 310 I C 1.171 177.327 176.117 0.064 0.000 1.203 310 I CA 0.697 62.037 61.300 0.068 0.000 1.433 310 I CB -0.016 38.016 38.000 0.054 0.000 1.354 310 I HN 0.520 nan 8.210 nan 0.000 0.579 311 R N 3.852 124.403 120.500 0.085 0.000 2.537 311 R HA 0.026 4.367 4.340 0.002 0.000 0.280 311 R C -0.294 176.093 176.300 0.145 0.000 1.058 311 R CA -0.284 55.896 56.100 0.134 0.000 1.057 311 R CB 0.225 30.600 30.300 0.125 0.000 0.973 311 R HN 0.475 nan 8.270 nan 0.000 0.438 312 D N 2.796 123.302 120.400 0.176 0.000 2.441 312 D HA 0.050 4.691 4.640 0.002 0.000 0.221 312 D C 0.395 176.867 176.300 0.287 0.000 1.156 312 D CA -0.102 53.992 54.000 0.157 0.000 0.896 312 D CB 0.562 41.397 40.800 0.059 0.000 1.028 312 D HN 0.350 nan 8.370 nan 0.000 0.509 313 R N 2.595 123.230 120.500 0.224 0.000 2.328 313 R HA 0.094 4.435 4.340 0.002 0.000 0.200 313 R C 0.724 177.139 176.300 0.191 0.000 0.983 313 R CA 0.036 56.272 56.100 0.225 0.000 1.062 313 R CB 0.313 30.694 30.300 0.135 0.000 0.956 313 R HN 0.287 nan 8.270 nan 0.000 0.479 314 N N -0.640 118.174 118.700 0.191 0.000 2.322 314 N HA -0.069 4.672 4.740 0.002 0.000 0.181 314 N C 0.797 176.422 175.510 0.190 0.000 1.088 314 N CA 0.348 53.491 53.050 0.155 0.000 0.885 314 N CB 0.289 38.855 38.487 0.131 0.000 1.013 314 N HN 0.388 nan 8.380 nan 0.000 0.472 315 W N 1.504 122.806 121.300 0.004 0.000 2.526 315 W HA 0.046 4.705 4.660 -0.001 0.000 0.294 315 W C 0.267 176.736 176.519 -0.084 0.000 1.181 315 W CA 0.588 57.892 57.345 -0.068 0.000 1.373 315 W CB -0.117 29.259 29.460 -0.140 0.000 1.112 315 W HN -0.030 nan 8.180 nan 0.000 0.545 316 H N 1.715 120.899 119.070 0.190 0.000 2.690 316 H HA 0.093 4.650 4.556 0.002 0.000 0.365 316 H C -1.762 173.580 175.328 0.025 0.000 1.142 316 H CA -0.824 55.275 56.048 0.086 0.000 1.417 316 H CB 0.143 29.978 29.762 0.122 0.000 1.446 316 H HN -0.111 nan 8.280 nan 0.000 0.599 317 P HA 0.017 nan 4.420 nan 0.000 0.271 317 P C 0.058 177.419 177.300 0.102 0.000 1.218 317 P CA -0.327 62.823 63.100 0.084 0.000 0.780 317 P CB 1.176 32.924 31.700 0.080 0.000 0.901 318 K N 1.392 121.838 120.400 0.077 0.000 2.120 318 K HA 0.256 4.577 4.320 0.002 0.000 0.245 318 K C 1.534 178.176 176.600 0.069 0.000 1.024 318 K CA -0.243 56.087 56.287 0.070 0.000 0.906 318 K CB 0.326 32.859 32.500 0.055 0.000 1.051 318 K HN 0.445 nan 8.250 nan 0.000 0.491 319 A N 1.232 124.084 122.820 0.053 0.000 1.873 319 A HA -0.098 4.223 4.320 0.002 0.000 0.215 319 A C 0.808 178.413 177.584 0.035 0.000 1.186 319 A CA 1.004 53.067 52.037 0.043 0.000 0.616 319 A CB -0.152 18.865 19.000 0.028 0.000 0.823 319 A HN 0.415 nan 8.150 nan 0.000 0.442 320 L N 1.954 123.195 121.223 0.030 0.000 2.259 320 L HA 0.444 4.785 4.340 0.002 0.000 0.288 320 L C -0.150 176.742 176.870 0.037 0.000 1.051 320 L CA 0.587 55.440 54.840 0.021 0.000 0.824 320 L CB 0.768 42.834 42.059 0.012 0.000 1.206 320 L HN 0.238 nan 8.230 nan 0.000 0.429 321 T N 3.264 117.849 114.554 0.052 0.000 3.226 321 T HA 0.374 4.725 4.350 0.002 0.000 0.378 321 T C -1.771 172.977 174.700 0.079 0.000 1.380 321 T CA -1.379 60.769 62.100 0.079 0.000 1.396 321 T CB 0.869 69.816 68.868 0.132 0.000 1.044 321 T HN 0.444 nan 8.240 nan 0.000 0.586 322 P HA -0.195 nan 4.420 nan 0.000 0.218 322 P C 0.837 178.164 177.300 0.045 0.000 1.150 322 P CA 1.282 64.398 63.100 0.027 0.000 0.841 322 P CB 0.254 31.962 31.700 0.013 0.000 0.784 323 D N -1.730 118.711 120.400 0.070 0.000 2.218 323 D HA -0.148 4.493 4.640 0.002 0.000 0.204 323 D C 0.721 177.112 176.300 0.153 0.000 0.976 323 D CA 0.875 54.919 54.000 0.074 0.000 0.853 323 D CB -0.624 40.213 40.800 0.062 0.000 0.939 323 D HN 0.250 nan 8.370 nan 0.000 0.481 324 Y N 2.558 122.891 120.300 0.054 0.000 2.650 324 Y HA 0.159 4.710 4.550 0.002 0.000 0.343 324 Y C 1.110 177.059 175.900 0.082 0.000 1.078 324 Y CA -1.072 57.105 58.100 0.129 0.000 1.356 324 Y CB -0.305 38.249 38.460 0.156 0.000 1.204 324 Y HN -0.242 nan 8.280 nan 0.000 0.508 325 K N 1.568 122.031 120.400 0.106 0.000 2.107 325 K HA -0.206 4.115 4.320 0.002 0.000 0.211 325 K C 1.482 177.999 176.600 -0.138 0.000 1.049 325 K CA 2.338 58.604 56.287 -0.036 0.000 0.927 325 K CB -0.090 32.386 32.500 -0.040 0.000 0.714 325 K HN 0.540 nan 8.250 nan 0.000 0.452 326 T N 0.677 115.089 114.554 -0.236 0.000 3.007 326 T HA -0.096 4.255 4.350 0.002 0.000 0.270 326 T C 1.944 176.419 174.700 -0.374 0.000 1.107 326 T CA 1.410 63.347 62.100 -0.272 0.000 1.118 326 T CB -0.184 68.574 68.868 -0.183 0.000 0.889 326 T HN 0.382 nan 8.240 nan 0.000 0.506 327 S N 0.885 116.255 115.700 -0.550 0.000 2.522 327 S HA 0.090 4.561 4.470 0.002 0.000 0.227 327 S C 1.935 176.443 174.600 -0.153 0.000 0.986 327 S CA 0.088 58.081 58.200 -0.343 0.000 0.929 327 S CB -0.682 62.337 63.200 -0.301 0.000 0.769 327 S HN 0.506 nan 8.310 nan 0.000 0.529 328 I N 1.833 122.327 120.570 -0.127 0.000 2.202 328 I HA -0.094 4.077 4.170 0.002 0.000 0.242 328 I C 2.917 179.001 176.117 -0.055 0.000 1.091 328 I CA 1.416 62.675 61.300 -0.068 0.000 1.368 328 I CB -0.484 37.483 38.000 -0.054 0.000 1.058 328 I HN 0.463 nan 8.210 nan 0.000 0.410 329 A N 0.247 123.030 122.820 -0.062 0.000 2.178 329 A HA 0.067 4.388 4.320 0.002 0.000 0.211 329 A C 1.791 179.350 177.584 -0.041 0.000 1.157 329 A CA 0.393 52.404 52.037 -0.044 0.000 0.780 329 A CB -0.164 18.813 19.000 -0.039 0.000 0.828 329 A HN 0.319 nan 8.150 nan 0.000 0.476 330 R N 0.695 121.161 120.500 -0.057 0.000 2.696 330 R HA 0.182 4.523 4.340 0.002 0.000 0.355 330 R C -0.666 175.614 176.300 -0.032 0.000 1.138 330 R CA 0.339 56.413 56.100 -0.043 0.000 1.059 330 R CB 0.309 30.578 30.300 -0.050 0.000 1.380 330 R HN 0.461 nan 8.270 nan 0.000 0.578 331 S N -0.051 115.633 115.700 -0.027 0.000 2.532 331 S HA 0.545 5.016 4.470 0.002 0.000 0.299 331 S C -2.659 171.937 174.600 -0.006 0.000 1.105 331 S CA -1.789 56.403 58.200 -0.013 0.000 1.018 331 S CB 2.262 65.454 63.200 -0.014 0.000 1.021 331 S HN -0.112 nan 8.310 nan 0.000 0.483 332 P HA 0.363 nan 4.420 nan 0.000 0.271 332 P C 0.484 177.786 177.300 0.004 0.000 1.220 332 P CA -0.592 62.509 63.100 0.003 0.000 0.768 332 P CB 0.532 32.236 31.700 0.006 0.000 0.848 333 R N 1.014 121.516 120.500 0.003 0.000 2.200 333 R HA 0.074 4.415 4.340 0.002 0.000 0.208 333 R C 0.610 176.914 176.300 0.006 0.000 1.033 333 R CA 0.718 56.820 56.100 0.004 0.000 1.000 333 R CB 0.043 30.343 30.300 0.001 0.000 0.906 333 R HN 0.584 nan 8.270 nan 0.000 0.462 334 Q N 0.093 119.897 119.800 0.006 0.000 2.227 334 Q HA 0.432 4.773 4.340 0.002 0.000 0.245 334 Q C -0.405 175.601 176.000 0.010 0.000 0.926 334 Q CA -0.411 55.397 55.803 0.008 0.000 0.895 334 Q CB 1.483 30.225 28.738 0.007 0.000 1.230 334 Q HN 0.056 nan 8.270 nan 0.000 0.450 335 A N 2.131 124.958 122.820 0.012 0.000 2.407 335 A HA 0.339 4.660 4.320 0.002 0.000 0.248 335 A C 0.064 177.656 177.584 0.014 0.000 1.082 335 A CA -0.386 51.660 52.037 0.014 0.000 0.785 335 A CB 0.082 19.091 19.000 0.015 0.000 1.020 335 A HN 0.668 nan 8.150 nan 0.000 0.489 336 L N 1.783 123.016 121.223 0.016 0.000 2.439 336 L HA 0.217 4.558 4.340 0.002 0.000 0.269 336 L C -0.215 176.664 176.870 0.015 0.000 1.179 336 L CA -0.482 54.367 54.840 0.014 0.000 0.828 336 L CB 0.627 42.695 42.059 0.015 0.000 1.106 336 L HN 0.396 nan 8.230 nan 0.000 0.467 337 V N 2.101 122.023 119.914 0.013 0.000 2.383 337 V HA 0.128 4.249 4.120 0.002 0.000 0.275 337 V C 0.373 176.476 176.094 0.016 0.000 1.036 337 V CA -0.308 62.001 62.300 0.014 0.000 0.889 337 V CB 1.295 33.126 31.823 0.012 0.000 0.985 337 V HN 0.775 nan 8.190 nan 0.000 0.459 338 S N 6.645 122.357 115.700 0.019 0.000 2.481 338 S HA 0.581 5.052 4.470 0.002 0.000 0.276 338 S C -0.118 174.495 174.600 0.022 0.000 1.247 338 S CA -0.277 57.937 58.200 0.022 0.000 1.053 338 S CB 0.102 63.317 63.200 0.025 0.000 0.925 338 S HN 0.644 nan 8.310 nan 0.000 0.491 339 I N 1.387 121.971 120.570 0.023 0.000 2.608 339 I HA 0.678 4.849 4.170 0.002 0.000 0.295 339 I C -2.370 173.765 176.117 0.030 0.000 1.049 339 I CA -2.532 58.782 61.300 0.024 0.000 1.063 339 I CB 1.355 39.367 38.000 0.020 0.000 1.248 339 I HN 0.325 nan 8.210 nan 0.000 0.424 340 P HA 0.214 nan 4.420 nan 0.000 0.274 340 P C -1.131 176.194 177.300 0.041 0.000 1.237 340 P CA -0.321 62.801 63.100 0.037 0.000 0.793 340 P CB 0.773 32.493 31.700 0.033 0.000 0.977 341 Q N 0.588 120.420 119.800 0.054 0.000 2.313 341 Q HA 0.336 4.677 4.340 0.002 0.000 0.266 341 Q C 0.469 176.502 176.000 0.056 0.000 0.989 341 Q CA 0.027 55.871 55.803 0.069 0.000 0.890 341 Q CB 0.659 29.464 28.738 0.110 0.000 1.200 341 Q HN 0.606 nan 8.270 nan 0.000 0.396 342 S N 1.202 116.933 115.700 0.051 0.000 2.811 342 S HA 0.391 4.862 4.470 0.002 0.000 0.311 342 S C 0.670 175.298 174.600 0.045 0.000 1.152 342 S CA -0.917 57.307 58.200 0.040 0.000 0.864 342 S CB 0.471 63.688 63.200 0.028 0.000 1.226 342 S HN 0.745 nan 8.310 nan 0.000 0.541 343 I N 1.146 121.736 120.570 0.034 0.000 2.530 343 I HA -0.170 4.001 4.170 0.002 0.000 0.257 343 I C 1.900 178.032 176.117 0.026 0.000 1.179 343 I CA 1.385 62.704 61.300 0.032 0.000 1.440 343 I CB -0.264 37.748 38.000 0.020 0.000 1.087 343 I HN 0.716 nan 8.210 nan 0.000 0.440 344 S N 0.328 116.040 115.700 0.020 0.000 2.387 344 S HA -0.130 4.341 4.470 0.002 0.000 0.226 344 S C 1.659 176.262 174.600 0.005 0.000 1.026 344 S CA 1.266 59.472 58.200 0.010 0.000 0.972 344 S CB -0.060 63.145 63.200 0.008 0.000 0.814 344 S HN 0.497 nan 8.310 nan 0.000 0.477 345 E N 0.489 120.698 120.200 0.014 0.000 2.216 345 E HA 0.012 4.363 4.350 0.002 0.000 0.192 345 E C 2.121 178.718 176.600 -0.006 0.000 0.973 345 E CA 1.086 57.485 56.400 -0.002 0.000 0.851 345 E CB -0.167 29.542 29.700 0.015 0.000 0.804 345 E HN 0.598 nan 8.360 nan 0.000 0.477 346 T N -1.707 112.897 114.554 0.082 0.000 3.129 346 T HA 0.042 4.393 4.350 0.002 0.000 0.251 346 T C 0.924 175.729 174.700 0.175 0.000 1.117 346 T CA 0.385 62.621 62.100 0.226 0.000 1.034 346 T CB -0.378 68.661 68.868 0.284 0.000 0.968 346 T HN 0.127 nan 8.240 nan 0.000 0.526 347 T N -1.627 112.963 114.554 0.059 0.000 2.950 347 T HA 0.784 5.135 4.350 0.002 0.000 0.288 347 T C -0.019 174.671 174.700 -0.018 0.000 1.035 347 T CA -0.487 61.633 62.100 0.032 0.000 1.028 347 T CB 1.963 70.842 68.868 0.017 0.000 1.109 347 T HN 0.500 nan 8.240 nan 0.000 0.514 348 G N 0.657 109.438 108.800 -0.031 0.000 2.576 348 G HA2 0.657 4.618 3.960 0.002 0.000 0.290 348 G HA3 0.657 4.618 3.960 0.002 0.000 0.290 348 G C -3.094 171.741 174.900 -0.108 0.000 1.442 348 G CA -1.182 43.883 45.100 -0.058 0.000 0.792 348 G HN 0.796 nan 8.290 nan 0.000 0.491 349 P HA 0.210 nan 4.420 nan 0.000 0.271 349 P C -1.059 175.940 177.300 -0.501 0.000 1.218 349 P CA -0.372 62.481 63.100 -0.410 0.000 0.780 349 P CB 1.239 32.577 31.700 -0.604 0.000 0.901 350 N N 1.725 120.102 118.700 -0.539 0.000 2.372 350 N HA 0.214 4.955 4.740 0.002 0.000 0.285 350 N C -0.855 174.356 175.510 -0.499 0.000 1.008 350 N CA -0.496 52.333 53.050 -0.368 0.000 0.880 350 N CB 0.706 39.059 38.487 -0.224 0.000 1.239 350 N HN 0.213 nan 8.380 nan 0.000 0.484 351 F N 1.351 121.305 119.950 0.006 0.000 2.750 351 F HA 0.241 4.768 4.527 0.001 0.000 0.297 351 F C 1.887 177.745 175.800 0.098 0.000 1.138 351 F CA -0.355 57.677 58.000 0.054 0.000 1.346 351 F CB 0.505 39.604 39.000 0.165 0.000 0.965 351 F HN 0.405 nan 8.300 nan 0.000 0.514 352 S N -0.937 114.812 115.700 0.081 0.000 2.402 352 S HA -0.181 4.290 4.470 0.002 0.000 0.229 352 S C 1.356 176.056 174.600 0.167 0.000 1.021 352 S CA 1.204 59.462 58.200 0.098 0.000 0.974 352 S CB -0.460 62.701 63.200 -0.065 0.000 0.800 352 S HN 0.597 nan 8.310 nan 0.000 0.484 353 H N -0.518 118.610 119.070 0.098 0.000 2.539 353 H HA 0.300 4.857 4.556 0.002 0.000 0.269 353 H C 0.011 175.321 175.328 -0.030 0.000 0.980 353 H CA -0.654 55.415 56.048 0.036 0.000 1.152 353 H CB 0.160 29.930 29.762 0.013 0.000 1.407 353 H HN 0.154 nan 8.280 nan 0.000 0.564 354 L N 1.693 122.911 121.223 -0.007 0.000 2.380 354 L HA 0.249 4.590 4.340 0.002 0.000 0.273 354 L C 0.835 177.380 176.870 -0.542 0.000 1.138 354 L CA -0.108 54.564 54.840 -0.280 0.000 0.832 354 L CB 0.806 42.629 42.059 -0.393 0.000 1.124 354 L HN 0.099 nan 8.230 nan 0.000 0.454 355 G N 5.003 113.582 108.800 -0.368 0.000 2.519 355 G HA2 0.306 4.267 3.960 0.002 0.000 0.306 355 G HA3 0.306 4.267 3.960 0.002 0.000 0.306 355 G C -0.650 174.085 174.900 -0.276 0.000 0.965 355 G CA -0.358 44.596 45.100 -0.243 0.000 1.291 355 G HN 0.416 nan 8.290 nan 0.000 0.450 356 F N 1.674 121.658 119.950 0.057 0.000 2.396 356 F HA 0.469 4.998 4.527 0.002 0.000 0.343 356 F C 1.246 177.070 175.800 0.040 0.000 1.104 356 F CA -0.536 57.498 58.000 0.057 0.000 1.161 356 F CB 1.392 40.438 39.000 0.076 0.000 1.146 356 F HN 0.472 nan 8.300 nan 0.000 0.522 357 G N 0.874 109.803 108.800 0.214 0.000 2.467 357 G HA2 0.396 4.357 3.960 0.002 0.000 0.257 357 G HA3 0.396 4.357 3.960 0.002 0.000 0.257 357 G C 0.764 175.709 174.900 0.075 0.000 1.227 357 G CA -0.177 44.977 45.100 0.091 0.000 0.835 357 G HN 0.937 nan 8.290 nan 0.000 0.556 358 A N 1.018 123.788 122.820 -0.083 0.000 2.024 358 A HA -0.096 4.225 4.320 0.002 0.000 0.220 358 A C 1.574 179.062 177.584 -0.159 0.000 1.164 358 A CA 1.386 53.331 52.037 -0.154 0.000 0.643 358 A CB -0.323 18.460 19.000 -0.360 0.000 0.806 358 A HN 0.667 nan 8.150 nan 0.000 0.451 359 H N -1.010 118.057 119.070 -0.005 0.000 2.505 359 H HA 0.148 4.705 4.556 0.001 0.000 0.286 359 H C 0.364 175.613 175.328 -0.132 0.000 1.072 359 H CA -0.126 55.834 56.048 -0.147 0.000 1.141 359 H CB -0.011 29.717 29.762 -0.057 0.000 1.550 359 H HN 0.392 nan 8.280 nan 0.000 0.547 360 D N 0.542 120.982 120.400 0.068 0.000 2.178 360 D HA -0.129 4.511 4.640 0.002 0.000 0.201 360 D C 1.732 178.153 176.300 0.202 0.000 0.980 360 D CA 1.214 55.308 54.000 0.157 0.000 0.842 360 D CB 0.015 40.965 40.800 0.251 0.000 0.948 360 D HN 0.738 nan 8.370 nan 0.000 0.472 361 H N -2.226 116.972 119.070 0.213 0.000 2.551 361 H HA 0.231 4.788 4.556 0.001 0.000 0.271 361 H C -0.111 175.418 175.328 0.335 0.000 0.984 361 H CA -0.152 56.071 56.048 0.293 0.000 1.164 361 H CB 0.215 29.985 29.762 0.014 0.000 1.437 361 H HN -0.199 nan 8.280 nan 0.000 0.550 362 D N 1.099 121.416 120.400 -0.139 0.000 2.477 362 D HA 0.092 4.733 4.640 0.002 0.000 0.239 362 D C 0.295 176.640 176.300 0.076 0.000 1.102 362 D CA -0.498 53.491 54.000 -0.017 0.000 0.901 362 D CB 0.828 41.541 40.800 -0.146 0.000 1.026 362 D HN 0.201 nan 8.370 nan 0.000 0.515 363 L N 3.213 124.531 121.223 0.157 0.000 2.622 363 L HA -0.016 4.325 4.340 0.002 0.000 0.233 363 L C 1.903 178.924 176.870 0.251 0.000 1.156 363 L CA 0.487 55.419 54.840 0.153 0.000 0.866 363 L CB -0.194 41.976 42.059 0.185 0.000 0.980 363 L HN 0.402 nan 8.230 nan 0.000 0.448 364 L N -1.479 119.864 121.223 0.200 0.000 2.446 364 L HA 0.074 4.415 4.340 0.002 0.000 0.219 364 L C 1.619 178.552 176.870 0.105 0.000 1.116 364 L CA 1.354 56.301 54.840 0.178 0.000 0.844 364 L CB -0.028 42.101 42.059 0.116 0.000 0.970 364 L HN 0.205 nan 8.230 nan 0.000 0.457 365 L N -1.190 120.059 121.223 0.043 0.000 2.993 365 L HA 0.165 4.506 4.340 0.002 0.000 0.264 365 L C 1.212 178.093 176.870 0.019 0.000 1.154 365 L CA 0.053 54.870 54.840 -0.039 0.000 0.972 365 L CB -0.050 41.847 42.059 -0.270 0.000 1.373 365 L HN 0.250 nan 8.230 nan 0.000 0.564 366 N N -0.194 118.556 118.700 0.084 0.000 2.461 366 N HA -0.130 4.611 4.740 0.002 0.000 0.188 366 N C 1.001 176.607 175.510 0.161 0.000 1.134 366 N CA 0.668 53.791 53.050 0.122 0.000 0.878 366 N CB -0.047 38.508 38.487 0.113 0.000 0.972 366 N HN 0.282 nan 8.380 nan 0.000 0.456 367 F N 0.554 120.495 119.950 -0.015 0.000 2.789 367 F HA 0.356 4.884 4.527 0.002 0.000 0.320 367 F C 0.282 176.084 175.800 0.003 0.000 1.079 367 F CA -0.813 57.173 58.000 -0.023 0.000 1.205 367 F CB -0.037 38.928 39.000 -0.058 0.000 1.046 367 F HN -0.049 nan 8.300 nan 0.000 0.586 368 N N 2.329 121.063 118.700 0.056 0.000 1.661 368 N HA -0.231 4.510 4.740 0.002 0.000 0.331 368 N C 0.224 175.684 175.510 -0.084 0.000 1.293 368 N CA 0.493 53.546 53.050 0.006 0.000 0.828 368 N CB 0.028 38.517 38.487 0.003 0.000 1.096 368 N HN 0.424 nan 8.380 nan 0.000 0.505 369 N N 2.095 120.761 118.700 -0.057 0.000 2.184 369 N HA 0.103 4.844 4.740 0.002 0.000 0.206 369 N C 0.969 176.463 175.510 -0.026 0.000 1.151 369 N CA 0.663 53.665 53.050 -0.079 0.000 0.878 369 N CB 1.052 39.486 38.487 -0.088 0.000 1.014 369 N HN 0.756 nan 8.380 nan 0.000 0.512 370 G N -0.683 108.117 108.800 -0.001 0.000 3.987 370 G HA2 0.124 4.085 3.960 0.002 0.000 0.220 370 G HA3 0.124 4.085 3.960 0.002 0.000 0.220 370 G C 0.206 175.116 174.900 0.018 0.000 0.871 370 G CA 0.051 45.154 45.100 0.006 0.000 0.881 370 G HN 0.535 nan 8.290 nan 0.000 0.674 371 G N -0.718 108.102 108.800 0.033 0.000 2.490 371 G HA2 0.591 4.552 3.960 0.002 0.000 0.308 371 G HA3 0.591 4.552 3.960 0.002 0.000 0.308 371 G C -1.963 172.971 174.900 0.056 0.000 1.286 371 G CA -0.693 44.429 45.100 0.037 0.000 0.825 371 G HN 0.515 nan 8.290 nan 0.000 0.479 372 L N 1.361 122.613 121.223 0.048 0.000 2.357 372 L HA 0.585 4.926 4.340 0.002 0.000 0.273 372 L C -1.917 174.989 176.870 0.060 0.000 1.080 372 L CA -1.905 52.968 54.840 0.055 0.000 0.803 372 L CB 0.952 43.030 42.059 0.031 0.000 1.174 372 L HN 0.244 nan 8.230 nan 0.000 0.443 373 P HA 0.317 nan 4.420 nan 0.000 0.277 373 P C -0.649 176.624 177.300 -0.045 0.000 1.240 373 P CA -0.301 62.813 63.100 0.025 0.000 0.798 373 P CB 0.594 32.291 31.700 -0.006 0.000 0.979 374 I N 1.507 122.038 120.570 -0.065 0.000 2.371 374 I HA 0.592 4.763 4.170 0.002 0.000 0.290 374 I C 0.921 176.960 176.117 -0.130 0.000 1.028 374 I CA 0.605 61.861 61.300 -0.072 0.000 1.345 374 I CB 0.360 38.333 38.000 -0.046 0.000 1.407 374 I HN 0.529 nan 8.210 nan 0.000 0.501 375 G N 4.441 113.172 108.800 -0.115 0.000 2.345 375 G HA2 0.021 3.982 3.960 0.002 0.000 0.310 375 G HA3 0.021 3.982 3.960 0.002 0.000 0.310 375 G C -1.336 173.496 174.900 -0.113 0.000 1.476 375 G CA -1.055 43.959 45.100 -0.142 0.000 0.978 375 G HN 0.569 nan 8.290 nan 0.000 0.656 376 E N 0.886 121.019 120.200 -0.112 0.000 2.383 376 E HA 0.213 4.564 4.350 0.002 0.000 0.257 376 E C 0.410 176.976 176.600 -0.057 0.000 1.079 376 E CA 0.113 56.468 56.400 -0.076 0.000 0.934 376 E CB 0.576 30.224 29.700 -0.086 0.000 0.978 376 E HN 0.372 nan 8.360 nan 0.000 0.462 377 R N 3.529 124.016 120.500 -0.020 0.000 2.370 377 R HA 0.256 4.597 4.340 0.002 0.000 0.309 377 R C 0.268 176.604 176.300 0.060 0.000 1.059 377 R CA 0.142 56.251 56.100 0.015 0.000 0.981 377 R CB -0.123 30.190 30.300 0.022 0.000 0.972 377 R HN 0.536 nan 8.270 nan 0.000 0.437 378 I N -0.895 119.736 120.570 0.102 0.000 3.074 378 I HA 0.577 4.748 4.170 0.002 0.000 0.310 378 I C -0.728 175.520 176.117 0.218 0.000 1.153 378 I CA -1.316 60.094 61.300 0.183 0.000 0.993 378 I CB 2.090 40.257 38.000 0.277 0.000 1.237 378 I HN 0.369 nan 8.210 nan 0.000 0.443 379 I N 3.449 124.167 120.570 0.246 0.000 2.433 379 I HA 0.458 4.629 4.170 0.002 0.000 0.292 379 I C -0.879 175.437 176.117 0.331 0.000 1.001 379 I CA -1.061 60.391 61.300 0.254 0.000 1.119 379 I CB 2.168 40.270 38.000 0.171 0.000 1.289 379 I HN 0.300 nan 8.210 nan 0.000 0.438 380 V N 6.011 126.166 119.914 0.403 0.000 2.313 380 V HA 0.722 4.843 4.120 0.002 0.000 0.278 380 V C 0.149 176.499 176.094 0.427 0.000 1.017 380 V CA -0.279 62.309 62.300 0.481 0.000 0.823 380 V CB 1.053 33.235 31.823 0.599 0.000 1.010 380 V HN 0.840 nan 8.190 nan 0.000 0.443 381 A N 3.676 126.614 122.820 0.196 0.000 2.435 381 A HA 1.093 5.414 4.320 0.002 0.000 0.296 381 A C 0.088 177.498 177.584 -0.291 0.000 1.147 381 A CA -0.127 51.819 52.037 -0.151 0.000 0.775 381 A CB 2.214 21.168 19.000 -0.077 0.000 1.340 381 A HN 1.413 nan 8.150 nan 0.000 0.427 382 G N -0.531 107.884 108.800 -0.641 0.000 2.320 382 G HA2 0.505 4.465 3.960 0.002 0.000 0.296 382 G HA3 0.505 4.465 3.960 0.002 0.000 0.296 382 G C -1.594 173.121 174.900 -0.308 0.000 1.306 382 G CA -0.765 44.133 45.100 -0.336 0.000 0.836 382 G HN 0.759 nan 8.290 nan 0.000 0.517 383 R N -0.851 119.539 120.500 -0.183 0.000 2.740 383 R HA 0.678 5.019 4.340 0.002 0.000 0.282 383 R C -1.203 175.041 176.300 -0.094 0.000 0.969 383 R CA -0.644 55.264 56.100 -0.320 0.000 0.918 383 R CB 2.245 32.174 30.300 -0.619 0.000 1.175 383 R HN 0.368 nan 8.270 nan 0.000 0.464 384 V N 5.417 125.298 119.914 -0.055 0.000 2.311 384 V HA 0.308 4.429 4.120 0.002 0.000 0.275 384 V C 0.043 176.106 176.094 -0.052 0.000 1.022 384 V CA -0.536 61.757 62.300 -0.013 0.000 0.830 384 V CB 1.015 32.872 31.823 0.056 0.000 1.012 384 V HN 0.568 nan 8.190 nan 0.000 0.452 385 V N 1.604 121.483 119.914 -0.058 0.000 3.113 385 V HA 0.853 4.974 4.120 0.002 0.000 0.316 385 V C -0.445 175.647 176.094 -0.003 0.000 1.125 385 V CA -0.816 61.462 62.300 -0.037 0.000 1.026 385 V CB 2.264 34.052 31.823 -0.058 0.000 1.080 385 V HN 0.717 nan 8.190 nan 0.000 0.444 386 D N 0.162 120.579 120.400 0.030 0.000 2.549 386 D HA 0.265 4.906 4.640 0.002 0.000 0.270 386 D C 0.742 177.041 176.300 -0.002 0.000 1.181 386 D CA -0.489 53.542 54.000 0.051 0.000 1.070 386 D CB 1.078 41.955 40.800 0.129 0.000 1.154 386 D HN 0.600 nan 8.370 nan 0.000 0.602 387 Q N -1.359 118.402 119.800 -0.065 0.000 2.291 387 Q HA -0.126 4.215 4.340 0.002 0.000 0.206 387 Q C 1.185 177.039 176.000 -0.243 0.000 0.976 387 Q CA 1.134 56.817 55.803 -0.199 0.000 0.875 387 Q CB -0.258 28.298 28.738 -0.303 0.000 0.927 387 Q HN 0.536 nan 8.270 nan 0.000 0.450 388 Y N -1.034 119.249 120.300 -0.028 0.000 2.511 388 Y HA 0.097 4.648 4.550 0.002 0.000 0.279 388 Y C 1.639 177.521 175.900 -0.030 0.000 1.157 388 Y CA 0.394 58.476 58.100 -0.030 0.000 1.300 388 Y CB 0.718 39.161 38.460 -0.029 0.000 1.052 388 Y HN 0.227 nan 8.280 nan 0.000 0.529 389 G N 0.546 109.398 108.800 0.087 0.000 2.175 389 G HA2 -0.306 3.655 3.960 0.002 0.000 0.244 389 G HA3 -0.306 3.655 3.960 0.002 0.000 0.244 389 G C 0.287 175.208 174.900 0.036 0.000 0.982 389 G CA -0.036 45.086 45.100 0.037 0.000 0.641 389 G HN 0.303 nan 8.290 nan 0.000 0.527 390 K N 1.411 121.852 120.400 0.069 0.000 2.368 390 K HA 0.424 4.744 4.320 0.002 0.000 0.282 390 K C -2.256 174.357 176.600 0.022 0.000 1.035 390 K CA -1.531 54.781 56.287 0.043 0.000 0.973 390 K CB 0.754 33.286 32.500 0.053 0.000 0.957 390 K HN 0.055 nan 8.250 nan 0.000 0.474 391 P HA -0.025 nan 4.420 nan 0.000 0.269 391 P C -1.142 176.165 177.300 0.011 0.000 1.209 391 P CA -0.367 62.721 63.100 -0.020 0.000 0.776 391 P CB 0.723 32.408 31.700 -0.026 0.000 0.876 392 V N 4.883 124.804 119.914 0.012 0.000 2.259 392 V HA 0.262 4.383 4.120 0.002 0.000 0.267 392 V C -1.828 174.294 176.094 0.046 0.000 1.051 392 V CA -1.710 60.616 62.300 0.044 0.000 0.830 392 V CB 0.652 32.511 31.823 0.059 0.000 1.080 392 V HN 0.573 nan 8.190 nan 0.000 0.467 393 P HA 0.240 nan 4.420 nan 0.000 0.276 393 P C -0.099 177.240 177.300 0.065 0.000 1.244 393 P CA -0.315 62.816 63.100 0.053 0.000 0.801 393 P CB 0.450 32.178 31.700 0.047 0.000 1.006 394 N N -2.321 116.420 118.700 0.070 0.000 2.714 394 N HA -0.155 4.585 4.740 0.002 0.000 0.252 394 N C -0.385 175.198 175.510 0.122 0.000 1.014 394 N CA 0.909 54.011 53.050 0.087 0.000 0.735 394 N CB -1.462 37.071 38.487 0.077 0.000 0.924 394 N HN 0.453 nan 8.380 nan 0.000 0.540 395 T N 0.198 114.824 114.554 0.121 0.000 2.888 395 T HA 0.555 4.905 4.350 0.002 0.000 0.284 395 T C -0.565 174.227 174.700 0.153 0.000 1.017 395 T CA -0.719 61.476 62.100 0.159 0.000 1.022 395 T CB 1.110 70.054 68.868 0.126 0.000 1.013 395 T HN 0.188 nan 8.240 nan 0.000 0.465 396 L N 5.358 126.704 121.223 0.204 0.000 2.281 396 L HA 0.562 4.903 4.340 0.002 0.000 0.285 396 L C -0.945 175.964 176.870 0.065 0.000 1.074 396 L CA 0.074 54.970 54.840 0.092 0.000 0.817 396 L CB 0.688 42.690 42.059 -0.095 0.000 1.168 396 L HN 0.378 nan 8.230 nan 0.000 0.434 397 V N 5.370 125.321 119.914 0.062 0.000 2.407 397 V HA 0.472 4.593 4.120 0.002 0.000 0.291 397 V C -0.233 175.966 176.094 0.175 0.000 1.018 397 V CA -0.706 61.655 62.300 0.102 0.000 0.842 397 V CB 1.356 33.198 31.823 0.033 0.000 0.996 397 V HN 0.752 nan 8.190 nan 0.000 0.426 398 E N 4.874 125.127 120.200 0.089 0.000 2.227 398 E HA 0.844 5.195 4.350 0.002 0.000 0.268 398 E C -0.730 175.777 176.600 -0.155 0.000 0.907 398 E CA -0.868 55.559 56.400 0.043 0.000 0.786 398 E CB 2.456 32.201 29.700 0.074 0.000 1.191 398 E HN 0.727 nan 8.360 nan 0.000 0.411 399 M N 0.302 119.731 119.600 -0.286 0.000 2.520 399 M HA 0.710 5.191 4.480 0.002 0.000 0.283 399 M C -2.022 174.240 176.300 -0.064 0.000 1.237 399 M CA -0.719 54.275 55.300 -0.511 0.000 0.885 399 M CB 1.219 32.970 32.600 -1.414 0.000 1.727 399 M HN 0.572 nan 8.290 nan 0.000 0.468 400 W N 0.901 122.023 121.300 -0.296 0.000 3.217 400 W HA 0.854 5.516 4.660 0.002 0.000 0.323 400 W C -1.767 174.741 176.519 -0.017 0.000 1.216 400 W CA -0.475 56.774 57.345 -0.161 0.000 1.194 400 W CB 0.939 30.320 29.460 -0.133 0.000 1.397 400 W HN 1.167 nan 8.180 nan 0.000 0.537 401 Q N 1.728 121.606 119.800 0.129 0.000 2.685 401 Q HA 0.815 5.156 4.340 0.002 0.000 0.301 401 Q C -1.256 174.849 176.000 0.176 0.000 0.924 401 Q CA -1.272 54.592 55.803 0.100 0.000 0.755 401 Q CB 1.588 30.354 28.738 0.048 0.000 1.470 401 Q HN 0.865 nan 8.270 nan 0.000 0.434 402 A N 0.962 123.865 122.820 0.139 0.000 2.246 402 A HA 0.597 4.918 4.320 0.002 0.000 0.291 402 A C -0.231 177.483 177.584 0.217 0.000 1.103 402 A CA -0.114 52.015 52.037 0.153 0.000 0.844 402 A CB 0.042 19.112 19.000 0.117 0.000 1.136 402 A HN 0.833 nan 8.150 nan 0.000 0.500 403 N N -0.667 118.129 118.700 0.160 0.000 2.374 403 N HA 0.376 5.117 4.740 0.002 0.000 0.284 403 N C 0.851 176.303 175.510 -0.097 0.000 1.280 403 N CA 0.231 53.273 53.050 -0.014 0.000 0.963 403 N CB -0.042 38.468 38.487 0.038 0.000 1.141 403 N HN 0.611 nan 8.380 nan 0.000 0.565 404 A N -1.722 120.989 122.820 -0.182 0.000 2.125 404 A HA 0.086 4.407 4.320 0.002 0.000 0.219 404 A C 1.716 179.283 177.584 -0.027 0.000 1.156 404 A CA 1.479 53.438 52.037 -0.130 0.000 0.671 404 A CB -1.366 17.543 19.000 -0.151 0.000 0.794 404 A HN 0.815 nan 8.150 nan 0.000 0.459 405 G N -2.544 106.270 108.800 0.024 0.000 3.126 405 G HA2 0.393 4.354 3.960 0.002 0.000 0.224 405 G HA3 0.393 4.354 3.960 0.002 0.000 0.224 405 G C 1.026 176.079 174.900 0.255 0.000 1.142 405 G CA 0.447 45.610 45.100 0.105 0.000 0.759 405 G HN 1.550 nan 8.290 nan 0.000 0.550 406 G N -0.396 108.538 108.800 0.224 0.000 2.141 406 G HA2 -0.239 3.722 3.960 0.002 0.000 0.231 406 G HA3 -0.239 3.722 3.960 0.002 0.000 0.231 406 G C 0.300 175.350 174.900 0.249 0.000 0.984 406 G CA 0.162 45.461 45.100 0.331 0.000 0.660 406 G HN 0.657 nan 8.290 nan 0.000 0.525 407 R N 0.175 120.779 120.500 0.174 0.000 2.265 407 R HA 0.647 4.988 4.340 0.002 0.000 0.319 407 R C 0.288 176.610 176.300 0.036 0.000 1.006 407 R CA -0.086 56.072 56.100 0.097 0.000 0.880 407 R CB 0.516 30.861 30.300 0.076 0.000 1.077 407 R HN 0.411 nan 8.270 nan 0.000 0.454 408 C N 4.366 123.646 119.300 -0.033 0.000 2.370 408 C HA 0.484 4.945 4.460 0.002 0.000 0.354 408 C C 0.484 175.480 174.990 0.010 0.000 1.218 408 C CA -0.819 58.193 59.018 -0.012 0.000 2.154 408 C CB 0.423 28.126 27.740 -0.062 0.000 2.391 408 C HN 0.957 nan 8.230 nan 0.000 0.540 409 R N 3.756 124.249 120.500 -0.012 0.000 3.247 409 R HA 0.229 4.570 4.340 0.002 0.000 0.212 409 R C -0.384 175.918 176.300 0.003 0.000 1.604 409 R CA 0.314 56.383 56.100 -0.052 0.000 1.279 409 R CB -0.715 29.472 30.300 -0.188 0.000 1.277 409 R HN 0.848 nan 8.270 nan 0.000 0.669 410 H N 0.895 119.929 119.070 -0.059 0.000 3.012 410 H HA 0.159 4.716 4.556 0.002 0.000 0.367 410 H C -0.152 175.156 175.328 -0.033 0.000 1.211 410 H CA -0.695 55.322 56.048 -0.051 0.000 1.139 410 H CB 1.738 31.467 29.762 -0.056 0.000 1.838 410 H HN 0.144 nan 8.280 nan 0.000 0.550 411 K N 1.415 121.906 120.400 0.150 0.000 2.211 411 K HA 0.020 4.341 4.320 0.002 0.000 0.203 411 K C 1.398 178.111 176.600 0.188 0.000 1.050 411 K CA 1.159 57.525 56.287 0.132 0.000 0.945 411 K CB 0.076 32.601 32.500 0.043 0.000 0.732 411 K HN 0.510 nan 8.250 nan 0.000 0.451 412 N N 0.329 119.223 118.700 0.322 0.000 2.416 412 N HA -0.089 4.652 4.740 0.002 0.000 0.177 412 N C -0.187 175.330 175.510 0.012 0.000 1.036 412 N CA 0.084 53.181 53.050 0.078 0.000 0.901 412 N CB 0.180 38.620 38.487 -0.078 0.000 0.976 412 N HN 0.071 nan 8.380 nan 0.000 0.444 413 D N 1.083 121.494 120.400 0.017 0.000 2.374 413 D HA 0.060 4.701 4.640 0.002 0.000 0.240 413 D C 0.115 176.440 176.300 0.043 0.000 1.229 413 D CA -0.039 53.959 54.000 -0.004 0.000 0.895 413 D CB 0.406 41.185 40.800 -0.035 0.000 1.046 413 D HN -0.039 nan 8.370 nan 0.000 0.498 414 R N 3.255 123.789 120.500 0.057 0.000 2.507 414 R HA 0.035 4.376 4.340 0.002 0.000 0.298 414 R C -0.084 176.283 176.300 0.112 0.000 0.999 414 R CA -0.664 55.476 56.100 0.067 0.000 1.082 414 R CB -0.969 29.362 30.300 0.052 0.000 1.246 414 R HN 0.424 nan 8.270 nan 0.000 0.553 415 Y N 2.493 122.782 120.300 -0.017 0.000 2.610 415 Y HA -0.064 4.487 4.550 0.002 0.000 0.332 415 Y C 1.631 177.539 175.900 0.014 0.000 1.201 415 Y CA -0.750 57.347 58.100 -0.004 0.000 1.465 415 Y CB 0.703 39.154 38.460 -0.014 0.000 1.283 415 Y HN 0.131 nan 8.280 nan 0.000 0.563 416 L N 3.277 124.331 121.223 -0.282 0.000 2.551 416 L HA 0.163 4.504 4.340 0.002 0.000 0.230 416 L C 0.914 177.526 176.870 -0.430 0.000 1.163 416 L CA 0.701 55.357 54.840 -0.308 0.000 0.826 416 L CB -0.938 41.028 42.059 -0.156 0.000 0.943 416 L HN 0.618 nan 8.230 nan 0.000 0.452 417 A N 2.205 124.559 122.820 -0.777 0.000 2.409 417 A HA 0.484 4.805 4.320 0.002 0.000 0.267 417 A C -1.997 175.466 177.584 -0.201 0.000 1.127 417 A CA -1.243 50.525 52.037 -0.447 0.000 0.795 417 A CB -0.410 18.339 19.000 -0.418 0.000 1.061 417 A HN 0.209 nan 8.150 nan 0.000 0.502 418 P HA 0.195 nan 4.420 nan 0.000 0.272 418 P C -0.357 176.931 177.300 -0.020 0.000 1.230 418 P CA -0.154 62.914 63.100 -0.054 0.000 0.788 418 P CB 0.670 32.348 31.700 -0.037 0.000 0.949 419 L N 1.429 122.652 121.223 0.000 0.000 2.452 419 L HA 0.184 4.525 4.340 0.002 0.000 0.267 419 L C 1.097 177.989 176.870 0.037 0.000 1.188 419 L CA 0.108 54.961 54.840 0.022 0.000 0.821 419 L CB 0.105 42.178 42.059 0.024 0.000 1.102 419 L HN 0.374 nan 8.230 nan 0.000 0.470 420 D N 3.522 123.958 120.400 0.059 0.000 2.373 420 D HA 0.174 4.815 4.640 0.002 0.000 0.227 420 D C -1.616 174.763 176.300 0.132 0.000 1.091 420 D CA -1.796 52.254 54.000 0.083 0.000 0.840 420 D CB 1.786 42.637 40.800 0.084 0.000 1.060 420 D HN 0.243 nan 8.370 nan 0.000 0.502 421 P HA -0.087 nan 4.420 nan 0.000 0.226 421 P C -0.009 177.499 177.300 0.346 0.000 1.146 421 P CA 0.797 64.029 63.100 0.221 0.000 0.773 421 P CB 0.356 32.137 31.700 0.136 0.000 0.772 422 N N -1.922 116.963 118.700 0.308 0.000 2.204 422 N HA 0.188 4.929 4.740 0.002 0.000 0.219 422 N C -0.642 175.143 175.510 0.459 0.000 1.151 422 N CA -0.281 52.992 53.050 0.372 0.000 0.867 422 N CB 0.184 38.799 38.487 0.213 0.000 1.043 422 N HN 0.073 nan 8.380 nan 0.000 0.516 423 F N -0.447 119.547 119.950 0.074 0.000 2.518 423 F HA 0.531 5.059 4.527 0.001 0.000 0.323 423 F C 1.021 176.432 175.800 -0.649 0.000 1.129 423 F CA -0.872 57.036 58.000 -0.153 0.000 0.920 423 F CB 1.510 40.454 39.000 -0.094 0.000 1.160 423 F HN -0.063 nan 8.300 nan 0.000 0.440 424 G N 1.829 109.893 108.800 -1.226 0.000 2.570 424 G HA2 0.346 4.307 3.960 0.002 0.000 0.209 424 G HA3 0.346 4.307 3.960 0.002 0.000 0.209 424 G C 1.001 175.326 174.900 -0.958 0.000 1.168 424 G CA 0.309 44.683 45.100 -1.211 0.000 0.831 424 G HN 1.581 nan 8.290 nan 0.000 0.564 425 G N -1.327 106.719 108.800 -1.257 0.000 2.131 425 G HA2 -0.055 3.905 3.960 0.002 0.000 0.201 425 G HA3 -0.055 3.905 3.960 0.002 0.000 0.201 425 G C -0.193 174.527 174.900 -0.299 0.000 1.000 425 G CA 0.017 44.639 45.100 -0.797 0.000 0.680 425 G HN 1.056 nan 8.290 nan 0.000 0.514 426 V N -0.225 119.527 119.914 -0.270 0.000 2.540 426 V HA 0.935 5.056 4.120 0.002 0.000 0.302 426 V C 0.608 176.660 176.094 -0.070 0.000 1.035 426 V CA -0.056 62.178 62.300 -0.110 0.000 0.873 426 V CB 1.717 33.487 31.823 -0.089 0.000 0.992 426 V HN 1.125 nan 8.190 nan 0.000 0.428 427 G N 3.884 112.645 108.800 -0.065 0.000 2.659 427 G HA2 0.872 4.833 3.960 0.002 0.000 0.296 427 G HA3 0.872 4.833 3.960 0.002 0.000 0.296 427 G C -1.168 173.815 174.900 0.138 0.000 1.369 427 G CA -0.904 44.217 45.100 0.035 0.000 0.937 427 G HN 0.883 nan 8.290 nan 0.000 0.485 431 T N -0.353 114.201 114.554 -0.000 0.000 2.918 431 T HA 0.508 4.859 4.350 0.002 0.000 0.302 431 T C 0.143 174.869 174.700 0.042 0.000 1.045 431 T CA -0.084 62.049 62.100 0.055 0.000 1.114 431 T CB 0.664 69.592 68.868 0.099 0.000 0.965 431 T HN 0.674 nan 8.240 nan 0.000 0.540 432 D N 1.735 122.172 120.400 0.061 0.000 2.376 432 D HA 0.173 4.814 4.640 0.002 0.000 0.268 432 D C 1.367 177.709 176.300 0.071 0.000 1.252 432 D CA -0.691 53.344 54.000 0.058 0.000 1.041 432 D CB -0.379 40.457 40.800 0.060 0.000 1.109 432 D HN 0.389 nan 8.370 nan 0.000 0.552 433 S N -1.202 114.539 115.700 0.068 0.000 2.419 433 S HA -0.107 4.364 4.470 0.002 0.000 0.233 433 S C 0.772 175.414 174.600 0.070 0.000 1.016 433 S CA 0.999 59.236 58.200 0.062 0.000 0.974 433 S CB -0.275 62.957 63.200 0.053 0.000 0.786 433 S HN 0.451 nan 8.310 nan 0.000 0.492 434 D N -0.118 120.348 120.400 0.111 0.000 2.363 434 D HA 0.251 4.892 4.640 0.002 0.000 0.214 434 D C 1.247 177.546 176.300 -0.002 0.000 1.093 434 D CA 0.478 54.547 54.000 0.115 0.000 0.837 434 D CB 0.592 41.549 40.800 0.261 0.000 0.948 434 D HN 0.459 nan 8.370 nan 0.000 0.507 435 G N 1.051 109.859 108.800 0.013 0.000 2.143 435 G HA2 -0.291 3.670 3.960 0.002 0.000 0.249 435 G HA3 -0.291 3.670 3.960 0.002 0.000 0.249 435 G C -0.078 174.765 174.900 -0.096 0.000 0.981 435 G CA -0.184 44.884 45.100 -0.054 0.000 0.665 435 G HN 0.307 nan 8.290 nan 0.000 0.528 436 Y N -0.065 120.253 120.300 0.029 0.000 2.320 436 Y HA 0.604 5.154 4.550 0.001 0.000 0.324 436 Y C 0.705 176.615 175.900 0.018 0.000 1.190 436 Y CA -0.280 57.810 58.100 -0.016 0.000 1.215 436 Y CB 0.877 39.292 38.460 -0.074 0.000 1.221 436 Y HN 0.420 nan 8.280 nan 0.000 0.486 437 Y N -1.153 119.219 120.300 0.122 0.000 2.605 437 Y HA 0.846 5.397 4.550 0.001 0.000 0.343 437 Y C -1.070 174.796 175.900 -0.057 0.000 1.036 437 Y CA -1.645 56.427 58.100 -0.046 0.000 1.065 437 Y CB 1.733 40.166 38.460 -0.046 0.000 1.288 437 Y HN 0.435 nan 8.280 nan 0.000 0.481 438 S N 1.011 116.611 115.700 -0.168 0.000 2.562 438 S HA 0.722 5.193 4.470 0.002 0.000 0.274 438 S C -1.766 172.713 174.600 -0.201 0.000 1.160 438 S CA -0.710 57.410 58.200 -0.132 0.000 0.933 438 S CB 0.428 63.571 63.200 -0.095 0.000 1.100 438 S HN 0.631 nan 8.310 nan 0.000 0.468 439 F N 1.298 121.438 119.950 0.317 0.000 2.546 439 F HA 0.688 5.215 4.527 0.001 0.000 0.320 439 F C 0.490 176.443 175.800 0.256 0.000 1.076 439 F CA -0.837 57.347 58.000 0.307 0.000 0.928 439 F CB 2.134 41.309 39.000 0.292 0.000 1.189 439 F HN 0.589 nan 8.300 nan 0.000 0.465 440 R N 1.770 122.533 120.500 0.438 0.000 2.439 440 R HA 0.649 4.990 4.340 0.002 0.000 0.310 440 R C -1.121 175.349 176.300 0.283 0.000 0.955 440 R CA -0.034 56.244 56.100 0.298 0.000 0.853 440 R CB 1.906 32.339 30.300 0.222 0.000 1.171 440 R HN 0.878 nan 8.270 nan 0.000 0.449 441 T N 3.140 117.846 114.554 0.252 0.000 2.648 441 T HA 0.485 4.836 4.350 0.002 0.000 0.304 441 T C -1.212 173.562 174.700 0.123 0.000 1.312 441 T CA -0.680 61.570 62.100 0.250 0.000 1.023 441 T CB 0.830 69.870 68.868 0.286 0.000 1.612 441 T HN 0.534 nan 8.240 nan 0.000 0.487 442 I N 0.070 120.635 120.570 -0.009 0.000 2.525 442 I HA 0.672 4.843 4.170 0.002 0.000 0.301 442 I C -0.095 175.927 176.117 -0.158 0.000 0.992 442 I CA -1.141 60.062 61.300 -0.161 0.000 1.162 442 I CB 1.298 39.069 38.000 -0.382 0.000 1.332 442 I HN 0.530 nan 8.210 nan 0.000 0.458 443 K N 6.059 126.343 120.400 -0.193 0.000 2.402 443 K HA 0.268 4.589 4.320 0.002 0.000 0.285 443 K C -2.220 174.206 176.600 -0.289 0.000 1.054 443 K CA -1.342 54.745 56.287 -0.332 0.000 1.001 443 K CB 0.414 32.628 32.500 -0.478 0.000 0.946 443 K HN 0.470 nan 8.250 nan 0.000 0.473 444 P HA 0.065 nan 4.420 nan 0.000 0.271 444 P C -0.242 176.987 177.300 -0.119 0.000 1.218 444 P CA -0.323 62.704 63.100 -0.121 0.000 0.780 444 P CB 1.109 32.771 31.700 -0.063 0.000 0.901 445 G N 2.238 111.022 108.800 -0.027 0.000 2.477 445 G HA2 0.519 4.480 3.960 0.002 0.000 0.304 445 G HA3 0.519 4.480 3.960 0.002 0.000 0.304 445 G C -2.743 172.229 174.900 0.120 0.000 1.175 445 G CA -1.631 43.488 45.100 0.032 0.000 0.907 445 G HN 0.300 nan 8.290 nan 0.000 0.509 446 P HA 0.281 nan 4.420 nan 0.000 0.275 446 P C -1.234 176.303 177.300 0.394 0.000 1.228 446 P CA 0.079 63.312 63.100 0.222 0.000 0.786 446 P CB 0.513 32.357 31.700 0.239 0.000 0.927 447 Y N 0.932 121.350 120.300 0.197 0.000 2.477 447 Y HA 0.748 5.299 4.550 0.002 0.000 0.347 447 Y C -2.999 172.713 175.900 -0.314 0.000 0.981 447 Y CA -3.564 54.481 58.100 -0.090 0.000 1.033 447 Y CB 0.833 39.224 38.460 -0.115 0.000 1.245 447 Y HN 0.221 nan 8.280 nan 0.000 0.455 448 P HA 0.246 nan 4.420 nan 0.000 0.278 448 P C -1.161 176.063 177.300 -0.126 0.000 1.258 448 P CA 0.041 62.575 63.100 -0.944 0.000 0.811 448 P CB 1.534 32.280 31.700 -1.589 0.000 1.063 449 W N -0.162 120.911 121.300 -0.378 0.000 3.137 449 W HA 0.403 5.064 4.660 0.001 0.000 0.324 449 W C -1.083 175.354 176.519 -0.137 0.000 1.253 449 W CA -1.149 56.107 57.345 -0.149 0.000 1.183 449 W CB 0.430 29.888 29.460 -0.004 0.000 1.424 449 W HN 0.209 nan 8.180 nan 0.000 0.566 450 R N 2.784 123.254 120.500 -0.050 0.000 2.893 450 R HA 0.092 4.433 4.340 0.002 0.000 0.243 450 R C -0.111 175.999 176.300 -0.317 0.000 1.481 450 R CA 0.168 56.157 56.100 -0.186 0.000 1.250 450 R CB 0.015 30.275 30.300 -0.067 0.000 1.213 450 R HN 0.538 nan 8.270 nan 0.000 0.609 451 N N 0.440 118.742 118.700 -0.663 0.000 3.039 451 N HA 0.131 4.872 4.740 0.002 0.000 0.188 451 N C 0.571 175.819 175.510 -0.437 0.000 1.310 451 N CA 0.279 52.904 53.050 -0.708 0.000 1.111 451 N CB 0.264 37.857 38.487 -1.489 0.000 1.311 451 N HN 0.350 nan 8.380 nan 0.000 0.490 452 G N -0.323 108.204 108.800 -0.454 0.000 2.547 452 G HA2 0.325 4.286 3.960 0.002 0.000 0.291 452 G HA3 0.325 4.286 3.960 0.002 0.000 0.291 452 G C -1.807 172.961 174.900 -0.220 0.000 1.211 452 G CA -0.761 44.188 45.100 -0.252 0.000 0.950 452 G HN 0.283 nan 8.290 nan 0.000 0.504 453 P HA -0.028 nan 4.420 nan 0.000 0.221 453 P C 0.675 177.935 177.300 -0.067 0.000 1.150 453 P CA 1.005 64.051 63.100 -0.090 0.000 0.800 453 P CB 0.358 32.029 31.700 -0.047 0.000 0.787 454 N N -0.367 118.310 118.700 -0.038 0.000 2.610 454 N HA 0.077 4.818 4.740 0.002 0.000 0.307 454 N C -1.259 174.319 175.510 0.113 0.000 1.813 454 N CA -0.162 52.933 53.050 0.076 0.000 0.901 454 N CB -0.337 38.235 38.487 0.141 0.000 1.354 454 N HN -0.229 nan 8.380 nan 0.000 0.491 455 D N 0.139 120.465 120.400 -0.123 0.000 2.210 455 D HA 0.296 4.937 4.640 0.002 0.000 0.249 455 D C -0.678 175.570 176.300 -0.088 0.000 1.078 455 D CA 0.229 54.159 54.000 -0.117 0.000 0.875 455 D CB 0.619 41.125 40.800 -0.491 0.000 1.175 455 D HN 0.209 nan 8.370 nan 0.000 0.440 456 W N 2.106 123.503 121.300 0.163 0.000 2.781 456 W HA 0.329 4.990 4.660 0.002 0.000 0.333 456 W C 0.235 176.838 176.519 0.139 0.000 1.047 456 W CA -0.886 56.566 57.345 0.178 0.000 1.236 456 W CB 1.142 30.635 29.460 0.056 0.000 1.394 456 W HN -0.093 nan 8.180 nan 0.000 0.466 457 R N 3.719 124.284 120.500 0.110 0.000 2.490 457 R HA 0.330 4.671 4.340 0.002 0.000 0.280 457 R C -2.137 174.143 176.300 -0.034 0.000 1.077 457 R CA -2.086 53.881 56.100 -0.222 0.000 1.065 457 R CB -0.011 29.806 30.300 -0.805 0.000 1.003 457 R HN 0.182 nan 8.270 nan 0.000 0.470 458 P HA 0.126 nan 4.420 nan 0.000 0.276 458 P C -0.784 176.638 177.300 0.205 0.000 1.252 458 P CA -0.537 62.612 63.100 0.083 0.000 0.802 458 P CB 0.561 32.267 31.700 0.009 0.000 1.035 459 A N 2.350 125.276 122.820 0.177 0.000 2.548 459 A HA 0.242 4.563 4.320 0.002 0.000 0.247 459 A C 0.591 178.361 177.584 0.309 0.000 1.067 459 A CA 0.467 52.600 52.037 0.159 0.000 0.757 459 A CB -0.928 18.107 19.000 0.059 0.000 0.996 459 A HN 0.805 nan 8.150 nan 0.000 0.504 460 H N 0.131 119.231 119.070 0.049 0.000 3.016 460 H HA 0.674 5.231 4.556 0.001 0.000 0.362 460 H C -1.854 173.311 175.328 -0.271 0.000 1.233 460 H CA -1.216 54.694 56.048 -0.229 0.000 1.124 460 H CB 1.093 30.553 29.762 -0.502 0.000 1.850 460 H HN 0.429 nan 8.280 nan 0.000 0.549 461 I N 2.797 123.159 120.570 -0.346 0.000 2.436 461 I HA 0.176 4.347 4.170 0.002 0.000 0.289 461 I C -0.091 175.780 176.117 -0.410 0.000 1.010 461 I CA -0.673 60.441 61.300 -0.311 0.000 1.098 461 I CB 1.644 39.556 38.000 -0.146 0.000 1.266 461 I HN 0.460 nan 8.210 nan 0.000 0.434 462 H N 5.847 124.559 119.070 -0.597 0.000 2.610 462 H HA 0.345 4.902 4.556 0.002 0.000 0.336 462 H C -1.044 173.763 175.328 -0.868 0.000 1.087 462 H CA 0.226 55.738 56.048 -0.893 0.000 1.405 462 H CB 1.260 29.919 29.762 -1.838 0.000 1.460 462 H HN 0.302 nan 8.280 nan 0.000 0.538 463 F N -0.020 119.631 119.950 -0.498 0.000 2.561 463 F HA 0.480 5.009 4.527 0.002 0.000 0.321 463 F C 0.587 176.360 175.800 -0.046 0.000 1.065 463 F CA -0.606 57.257 58.000 -0.229 0.000 0.934 463 F CB 2.422 41.383 39.000 -0.065 0.000 1.215 463 F HN 0.567 nan 8.300 nan 0.000 0.471 464 G N 2.886 111.826 108.800 0.233 0.000 2.744 464 G HA2 0.642 4.603 3.960 0.002 0.000 0.286 464 G HA3 0.642 4.603 3.960 0.002 0.000 0.286 464 G C -1.881 173.131 174.900 0.186 0.000 1.497 464 G CA -0.399 44.848 45.100 0.245 0.000 1.070 464 G HN 0.375 nan 8.290 nan 0.000 0.539 465 I N 1.786 122.453 120.570 0.162 0.000 2.433 465 I HA 0.344 4.514 4.170 0.002 0.000 0.292 465 I C 1.307 177.491 176.117 0.111 0.000 1.001 465 I CA -0.665 60.709 61.300 0.124 0.000 1.119 465 I CB 2.145 40.206 38.000 0.100 0.000 1.289 465 I HN 0.511 nan 8.210 nan 0.000 0.438 466 S N 3.723 119.498 115.700 0.126 0.000 2.341 466 S HA 0.481 4.952 4.470 0.002 0.000 0.216 466 S C 1.121 175.784 174.600 0.105 0.000 1.034 466 S CA 0.406 58.698 58.200 0.153 0.000 0.964 466 S CB -0.675 62.700 63.200 0.292 0.000 0.882 466 S HN 1.438 nan 8.310 nan 0.000 0.469 467 G N 2.064 110.929 108.800 0.109 0.000 2.760 467 G HA2 -0.128 3.832 3.960 0.002 0.000 0.246 467 G HA3 -0.128 3.832 3.960 0.002 0.000 0.246 467 G C -2.090 172.854 174.900 0.074 0.000 1.359 467 G CA -0.254 44.894 45.100 0.080 0.000 0.861 467 G HN 0.360 nan 8.290 nan 0.000 0.541 468 P HA 0.113 nan 4.420 nan 0.000 0.237 468 P C 0.721 178.045 177.300 0.040 0.000 1.178 468 P CA 1.778 64.941 63.100 0.105 0.000 0.766 468 P CB 0.052 31.886 31.700 0.224 0.000 0.876 469 S N -0.880 114.763 115.700 -0.095 0.000 2.656 469 S HA 0.377 4.848 4.470 0.002 0.000 0.273 469 S C 0.821 175.311 174.600 -0.185 0.000 1.168 469 S CA -0.764 57.321 58.200 -0.191 0.000 0.817 469 S CB 0.337 63.282 63.200 -0.424 0.000 1.146 469 S HN -0.029 nan 8.310 nan 0.000 0.475 470 I N -1.431 119.048 120.570 -0.152 0.000 3.111 470 I HA 0.345 4.516 4.170 0.002 0.000 0.272 470 I C 1.929 177.958 176.117 -0.147 0.000 1.268 470 I CA 0.714 61.954 61.300 -0.100 0.000 1.467 470 I CB -0.495 37.472 38.000 -0.054 0.000 1.087 470 I HN 0.648 nan 8.210 nan 0.000 0.467 471 A N 1.907 124.560 122.820 -0.279 0.000 1.970 471 A HA -0.073 4.248 4.320 0.002 0.000 0.216 471 A C 2.397 179.810 177.584 -0.285 0.000 1.170 471 A CA 1.772 53.627 52.037 -0.303 0.000 0.645 471 A CB -0.980 17.741 19.000 -0.465 0.000 0.816 471 A HN 0.589 nan 8.150 nan 0.000 0.447 472 T N -2.445 111.904 114.554 -0.342 0.000 3.067 472 T HA 0.121 4.472 4.350 0.002 0.000 0.257 472 T C 0.901 175.567 174.700 -0.056 0.000 1.105 472 T CA 0.475 62.470 62.100 -0.175 0.000 1.104 472 T CB -0.325 68.453 68.868 -0.150 0.000 0.925 472 T HN 0.262 nan 8.240 nan 0.000 0.498 473 K N 1.570 121.940 120.400 -0.051 0.000 2.511 473 K HA 0.289 4.610 4.320 0.002 0.000 0.280 473 K C -0.846 175.772 176.600 0.029 0.000 1.008 473 K CA -0.151 56.144 56.287 0.013 0.000 1.050 473 K CB -0.161 32.351 32.500 0.020 0.000 0.889 473 K HN 0.384 nan 8.250 nan 0.000 0.484 474 L N 5.058 126.321 121.223 0.067 0.000 2.472 474 L HA 0.543 4.884 4.340 0.002 0.000 0.260 474 L C -1.741 175.204 176.870 0.125 0.000 0.963 474 L CA -0.650 54.242 54.840 0.086 0.000 0.829 474 L CB 1.656 43.774 42.059 0.098 0.000 1.348 474 L HN 0.716 nan 8.230 nan 0.000 0.408 475 I N 3.054 123.704 120.570 0.133 0.000 2.433 475 I HA 0.770 4.941 4.170 0.002 0.000 0.292 475 I C 0.054 176.253 176.117 0.137 0.000 1.001 475 I CA 0.247 61.648 61.300 0.169 0.000 1.119 475 I CB 2.113 40.239 38.000 0.210 0.000 1.289 475 I HN 0.709 nan 8.210 nan 0.000 0.438 476 T N 4.418 119.045 114.554 0.121 0.000 2.647 476 T HA 0.566 4.917 4.350 0.002 0.000 0.295 476 T C -1.699 172.967 174.700 -0.057 0.000 1.126 476 T CA -0.472 61.667 62.100 0.065 0.000 1.040 476 T CB 1.311 70.244 68.868 0.109 0.000 1.472 476 T HN 0.540 nan 8.240 nan 0.000 0.500 477 Q N 1.108 120.778 119.800 -0.217 0.000 2.305 477 Q HA 0.544 4.885 4.340 0.002 0.000 0.271 477 Q C -1.407 174.042 176.000 -0.919 0.000 1.046 477 Q CA -0.625 54.832 55.803 -0.577 0.000 0.798 477 Q CB 2.864 31.148 28.738 -0.757 0.000 1.286 477 Q HN 0.629 nan 8.270 nan 0.000 0.435 478 L N 2.679 123.262 121.223 -1.067 0.000 2.312 478 L HA 0.521 4.862 4.340 0.002 0.000 0.281 478 L C -1.607 174.469 176.870 -1.323 0.000 1.070 478 L CA -0.313 53.690 54.840 -1.394 0.000 0.805 478 L CB 0.491 41.664 42.059 -1.476 0.000 1.174 478 L HN 0.622 nan 8.230 nan 0.000 0.434 479 Y N 3.218 123.112 120.300 -0.676 0.000 2.587 479 Y HA 0.508 5.060 4.550 0.002 0.000 0.337 479 Y C -0.667 174.851 175.900 -0.637 0.000 1.065 479 Y CA -0.622 57.183 58.100 -0.492 0.000 1.126 479 Y CB 1.707 40.013 38.460 -0.257 0.000 1.279 479 Y HN 0.372 nan 8.280 nan 0.000 0.489 480 F N 0.426 120.349 119.950 -0.045 0.000 2.422 480 F HA 0.255 4.783 4.527 0.001 0.000 0.333 480 F C 0.410 176.223 175.800 0.022 0.000 1.095 480 F CA -1.075 56.848 58.000 -0.128 0.000 1.038 480 F CB 1.123 39.941 39.000 -0.304 0.000 1.156 480 F HN 0.423 nan 8.300 nan 0.000 0.483 481 E N 1.452 121.830 120.200 0.296 0.000 2.558 481 E HA 0.212 4.563 4.350 0.002 0.000 0.255 481 E C 1.154 177.867 176.600 0.188 0.000 0.968 481 E CA 1.133 57.674 56.400 0.234 0.000 0.939 481 E CB 0.196 30.059 29.700 0.272 0.000 0.921 481 E HN 0.917 nan 8.360 nan 0.000 0.477 482 G N 4.240 113.107 108.800 0.112 0.000 2.234 482 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 482 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 482 G C 0.153 175.085 174.900 0.053 0.000 0.987 482 G CA 0.210 45.355 45.100 0.074 0.000 0.625 482 G HN 0.725 nan 8.290 nan 0.000 0.532 483 D N 1.869 122.310 120.400 0.069 0.000 2.426 483 D HA 0.200 4.841 4.640 0.002 0.000 0.261 483 D C 0.111 176.412 176.300 0.001 0.000 1.245 483 D CA -0.833 53.191 54.000 0.041 0.000 0.917 483 D CB 1.127 41.972 40.800 0.074 0.000 1.123 483 D HN 0.276 nan 8.370 nan 0.000 0.508 484 P HA -0.097 nan 4.420 nan 0.000 0.228 484 P C 1.508 178.785 177.300 -0.038 0.000 1.151 484 P CA 0.494 63.577 63.100 -0.028 0.000 0.770 484 P CB 0.373 32.054 31.700 -0.033 0.000 0.786 485 L N -1.183 120.019 121.223 -0.036 0.000 2.418 485 L HA 0.034 4.375 4.340 0.002 0.000 0.218 485 L C 2.574 179.397 176.870 -0.079 0.000 1.125 485 L CA 0.307 55.127 54.840 -0.033 0.000 0.835 485 L CB -0.488 41.572 42.059 0.001 0.000 0.953 485 L HN -0.151 nan 8.230 nan 0.000 0.454 486 I N 1.067 121.565 120.570 -0.120 0.000 2.163 486 I HA -0.199 3.972 4.170 0.002 0.000 0.243 486 I C -0.354 175.643 176.117 -0.200 0.000 1.085 486 I CA 1.398 62.558 61.300 -0.234 0.000 1.347 486 I CB -1.281 36.580 38.000 -0.232 0.000 1.044 486 I HN 0.234 nan 8.210 nan 0.000 0.408 487 P HA -0.035 nan 4.420 nan 0.000 0.245 487 P C 1.217 178.472 177.300 -0.075 0.000 1.212 487 P CA 1.152 64.192 63.100 -0.101 0.000 0.774 487 P CB 0.184 31.841 31.700 -0.071 0.000 0.999 488 M N -1.514 118.047 119.600 -0.066 0.000 2.367 488 M HA 0.104 4.585 4.480 0.002 0.000 0.256 488 M C 0.829 177.123 176.300 -0.010 0.000 1.091 488 M CA -0.001 55.282 55.300 -0.027 0.000 1.049 488 M CB 0.366 32.964 32.600 -0.003 0.000 1.406 488 M HN -0.076 nan 8.290 nan 0.000 0.498 489 C N 2.721 121.991 119.300 -0.051 0.000 2.482 489 C HA 0.244 4.705 4.460 0.002 0.000 0.378 489 C C -1.244 173.725 174.990 -0.035 0.000 1.284 489 C CA -1.520 57.482 59.018 -0.028 0.000 1.826 489 C CB 0.363 28.018 27.740 -0.141 0.000 2.473 489 C HN 0.244 nan 8.230 nan 0.000 0.562 490 P HA -0.063 nan 4.420 nan 0.000 0.222 490 P C 1.351 178.647 177.300 -0.008 0.000 1.147 490 P CA 1.419 64.561 63.100 0.070 0.000 0.790 490 P CB 0.069 31.870 31.700 0.168 0.000 0.780 491 I N -1.604 118.875 120.570 -0.152 0.000 2.353 491 I HA -0.152 4.019 4.170 0.002 0.000 0.248 491 I C 2.001 177.984 176.117 -0.223 0.000 1.119 491 I CA 1.090 62.170 61.300 -0.366 0.000 1.417 491 I CB -0.357 37.266 38.000 -0.628 0.000 1.078 491 I HN -0.168 nan 8.210 nan 0.000 0.421 492 V N 0.705 120.467 119.914 -0.253 0.000 2.379 492 V HA -0.214 3.907 4.120 0.002 0.000 0.245 492 V C 2.076 178.067 176.094 -0.173 0.000 1.044 492 V CA 1.565 63.697 62.300 -0.280 0.000 1.036 492 V CB -0.613 30.925 31.823 -0.474 0.000 0.664 492 V HN 0.344 nan 8.190 nan 0.000 0.453 493 K N 1.041 121.364 120.400 -0.129 0.000 2.574 493 K HA -0.067 4.254 4.320 0.002 0.000 0.193 493 K C 2.129 178.703 176.600 -0.043 0.000 1.035 493 K CA 1.117 57.356 56.287 -0.080 0.000 0.982 493 K CB -0.204 32.265 32.500 -0.052 0.000 0.795 493 K HN 0.652 nan 8.250 nan 0.000 0.491 494 S N 0.488 116.168 115.700 -0.032 0.000 2.481 494 S HA -0.023 4.448 4.470 0.002 0.000 0.231 494 S C 0.903 175.495 174.600 -0.014 0.000 0.996 494 S CA 0.223 58.434 58.200 0.017 0.000 0.942 494 S CB -0.123 63.115 63.200 0.062 0.000 0.768 494 S HN 0.047 nan 8.310 nan 0.000 0.520 495 I N 2.386 122.916 120.570 -0.067 0.000 2.312 495 I HA 0.358 4.529 4.170 0.002 0.000 0.291 495 I C 1.513 177.556 176.117 -0.124 0.000 1.031 495 I CA -0.223 61.003 61.300 -0.122 0.000 1.293 495 I CB 0.145 38.027 38.000 -0.197 0.000 1.403 495 I HN 0.225 nan 8.210 nan 0.000 0.484 496 A N 6.050 128.809 122.820 -0.103 0.000 1.898 496 A HA -0.159 4.162 4.320 0.002 0.000 0.216 496 A C 1.184 178.703 177.584 -0.109 0.000 1.181 496 A CA 0.851 52.842 52.037 -0.078 0.000 0.620 496 A CB -0.536 18.442 19.000 -0.037 0.000 0.819 496 A HN 0.793 nan 8.150 nan 0.000 0.442 497 N N 0.689 119.283 118.700 -0.176 0.000 2.420 497 N HA 0.178 4.919 4.740 0.002 0.000 0.262 497 N C -1.659 173.700 175.510 -0.253 0.000 1.144 497 N CA -1.391 51.535 53.050 -0.207 0.000 0.952 497 N CB 1.211 39.514 38.487 -0.307 0.000 1.081 497 N HN 0.120 nan 8.380 nan 0.000 0.480 498 P HA -0.150 nan 4.420 nan 0.000 0.222 498 P C 0.121 177.342 177.300 -0.131 0.000 1.147 498 P CA 1.268 64.291 63.100 -0.127 0.000 0.790 498 P CB 0.307 31.965 31.700 -0.070 0.000 0.780 499 E N 0.009 120.131 120.200 -0.129 0.000 2.274 499 E HA -0.024 4.327 4.350 0.002 0.000 0.194 499 E C 2.147 178.655 176.600 -0.154 0.000 0.996 499 E CA 0.844 57.217 56.400 -0.045 0.000 0.840 499 E CB -0.302 29.474 29.700 0.128 0.000 0.772 499 E HN 0.231 nan 8.360 nan 0.000 0.491 500 A N 0.697 123.173 122.820 -0.573 0.000 1.970 500 A HA -0.043 4.278 4.320 0.002 0.000 0.216 500 A C 2.364 179.744 177.584 -0.340 0.000 1.170 500 A CA 0.455 52.010 52.037 -0.803 0.000 0.645 500 A CB -0.205 17.843 19.000 -1.586 0.000 0.816 500 A HN 0.094 nan 8.150 nan 0.000 0.447 501 V N 0.300 120.061 119.914 -0.254 0.000 2.490 501 V HA -0.239 3.882 4.120 0.002 0.000 0.250 501 V C 2.565 178.631 176.094 -0.048 0.000 1.061 501 V CA 1.853 64.070 62.300 -0.138 0.000 1.064 501 V CB -0.655 31.079 31.823 -0.147 0.000 0.670 501 V HN 0.537 nan 8.190 nan 0.000 0.461 502 Q N -0.442 119.336 119.800 -0.037 0.000 2.224 502 Q HA -0.190 4.151 4.340 0.002 0.000 0.203 502 Q C 2.178 178.219 176.000 0.069 0.000 0.970 502 Q CA 1.210 57.027 55.803 0.023 0.000 0.865 502 Q CB -0.234 28.521 28.738 0.029 0.000 0.922 502 Q HN 0.675 nan 8.270 nan 0.000 0.445 503 Q N -0.179 119.666 119.800 0.075 0.000 2.369 503 Q HA 0.032 4.373 4.340 0.002 0.000 0.206 503 Q C 1.601 177.708 176.000 0.178 0.000 0.963 503 Q CA 0.409 56.277 55.803 0.109 0.000 0.894 503 Q CB 0.285 29.103 28.738 0.133 0.000 0.965 503 Q HN 0.346 nan 8.270 nan 0.000 0.475 504 L N 0.074 121.407 121.223 0.183 0.000 2.607 504 L HA 0.198 4.539 4.340 0.002 0.000 0.228 504 L C 0.417 177.364 176.870 0.130 0.000 1.123 504 L CA -0.106 54.882 54.840 0.248 0.000 0.890 504 L CB 0.430 42.604 42.059 0.192 0.000 1.103 504 L HN 0.082 nan 8.230 nan 0.000 0.468 505 I N 1.265 121.917 120.570 0.136 0.000 2.301 505 I HA 0.202 4.373 4.170 0.002 0.000 0.292 505 I C 0.690 176.857 176.117 0.084 0.000 1.046 505 I CA -0.342 60.998 61.300 0.068 0.000 1.282 505 I CB 1.160 39.207 38.000 0.079 0.000 1.409 505 I HN -0.016 nan 8.210 nan 0.000 0.484 506 A N 8.198 130.979 122.820 -0.065 0.000 2.454 506 A HA 0.333 4.654 4.320 0.002 0.000 0.260 506 A C 0.008 177.757 177.584 0.275 0.000 1.106 506 A CA -0.397 51.681 52.037 0.068 0.000 0.780 506 A CB 0.148 19.028 19.000 -0.199 0.000 1.044 506 A HN 0.551 nan 8.150 nan 0.000 0.498 507 K N 2.107 122.673 120.400 0.275 0.000 2.130 507 K HA 0.317 4.638 4.320 0.002 0.000 0.268 507 K C -0.507 176.175 176.600 0.136 0.000 0.983 507 K CA -0.868 55.549 56.287 0.218 0.000 0.893 507 K CB 1.688 34.261 32.500 0.122 0.000 1.066 507 K HN 0.583 nan 8.250 nan 0.000 0.450 508 L N 2.371 123.569 121.223 -0.040 0.000 2.513 508 L HA -0.007 4.334 4.340 0.002 0.000 0.272 508 L C -0.140 176.605 176.870 -0.208 0.000 1.187 508 L CA 0.757 55.347 54.840 -0.417 0.000 0.895 508 L CB -0.030 41.841 42.059 -0.315 0.000 1.147 508 L HN 0.454 nan 8.230 nan 0.000 0.483 509 D N 5.243 125.506 120.400 -0.228 0.000 2.458 509 D HA 0.154 4.795 4.640 0.002 0.000 0.258 509 D C 0.838 177.080 176.300 -0.097 0.000 1.134 509 D CA -0.322 53.619 54.000 -0.098 0.000 0.915 509 D CB 0.751 41.530 40.800 -0.035 0.000 1.028 509 D HN 0.500 nan 8.370 nan 0.000 0.508 510 M N 1.343 120.893 119.600 -0.084 0.000 2.374 510 M HA -0.068 4.413 4.480 0.002 0.000 0.264 510 M C 1.141 177.417 176.300 -0.040 0.000 1.067 510 M CA 0.651 55.913 55.300 -0.063 0.000 1.103 510 M CB -0.439 32.131 32.600 -0.051 0.000 1.402 510 M HN 0.313 nan 8.290 nan 0.000 0.444 511 N N 0.370 119.050 118.700 -0.034 0.000 2.331 511 N HA -0.107 4.634 4.740 0.002 0.000 0.180 511 N C 1.082 176.577 175.510 -0.025 0.000 1.019 511 N CA 0.921 53.956 53.050 -0.025 0.000 0.881 511 N CB -0.346 38.129 38.487 -0.021 0.000 0.972 511 N HN 0.362 nan 8.380 nan 0.000 0.435 512 N N 0.185 118.870 118.700 -0.024 0.000 2.280 512 N HA 0.173 4.914 4.740 0.002 0.000 0.192 512 N C -0.422 175.085 175.510 -0.006 0.000 1.109 512 N CA -0.187 52.852 53.050 -0.018 0.000 0.855 512 N CB 0.370 38.851 38.487 -0.011 0.000 0.974 512 N HN 0.132 nan 8.380 nan 0.000 0.482 513 A N 0.162 122.974 122.820 -0.013 0.000 2.371 513 A HA 0.342 4.663 4.320 0.002 0.000 0.257 513 A C -0.232 177.353 177.584 0.001 0.000 1.089 513 A CA -0.299 51.736 52.037 -0.004 0.000 0.794 513 A CB 0.186 19.174 19.000 -0.021 0.000 1.029 513 A HN 0.233 nan 8.150 nan 0.000 0.488 514 N N 2.283 120.990 118.700 0.012 0.000 2.439 514 N HA 0.381 5.122 4.740 0.002 0.000 0.249 514 N C -2.815 172.700 175.510 0.008 0.000 1.003 514 N CA -1.420 51.637 53.050 0.012 0.000 0.942 514 N CB 0.947 39.447 38.487 0.022 0.000 1.115 514 N HN 0.305 nan 8.380 nan 0.000 0.505 515 P HA 0.020 nan 4.420 nan 0.000 0.265 515 P C 0.457 177.760 177.300 0.004 0.000 1.187 515 P CA 0.146 63.246 63.100 0.001 0.000 0.766 515 P CB 0.417 32.117 31.700 -0.001 0.000 0.820 516 M N -0.436 119.166 119.600 0.003 0.000 2.811 516 M HA -0.249 4.232 4.480 0.002 0.000 0.183 516 M C 0.326 176.630 176.300 0.007 0.000 0.618 516 M CA 1.364 56.666 55.300 0.004 0.000 0.633 516 M CB -2.100 30.501 32.600 0.003 0.000 2.305 516 M HN 0.492 nan 8.290 nan 0.000 0.472 517 D N -0.511 119.896 120.400 0.010 0.000 3.045 517 D HA 0.285 4.926 4.640 0.002 0.000 0.196 517 D C 0.072 176.385 176.300 0.021 0.000 1.520 517 D CA 1.513 55.523 54.000 0.016 0.000 1.466 517 D CB 0.736 41.548 40.800 0.020 0.000 1.152 517 D HN 0.557 nan 8.370 nan 0.000 0.254 518 C N 0.971 120.288 119.300 0.027 0.000 2.985 518 C HA 0.793 5.254 4.460 0.002 0.000 0.314 518 C C 0.189 175.202 174.990 0.038 0.000 1.215 518 C CA -1.281 57.761 59.018 0.040 0.000 1.414 518 C CB 0.306 28.082 27.740 0.060 0.000 1.842 518 C HN 0.371 nan 8.230 nan 0.000 0.477 519 L N 1.889 123.140 121.223 0.047 0.000 2.490 519 L HA 0.748 5.089 4.340 0.002 0.000 0.245 519 L C 0.736 177.639 176.870 0.055 0.000 1.185 519 L CA 0.118 54.973 54.840 0.025 0.000 0.813 519 L CB 0.915 42.987 42.059 0.022 0.000 1.233 519 L HN 1.089 nan 8.230 nan 0.000 0.489 520 A N -0.072 122.730 122.820 -0.029 0.000 2.549 520 A HA 0.706 5.027 4.320 0.002 0.000 0.297 520 A C -1.953 175.550 177.584 -0.134 0.000 1.061 520 A CA -0.346 51.710 52.037 0.032 0.000 0.690 520 A CB 1.191 20.208 19.000 0.028 0.000 1.287 520 A HN 0.467 nan 8.150 nan 0.000 0.402 521 Y N 0.090 120.485 120.300 0.158 0.000 2.425 521 Y HA 0.668 5.219 4.550 0.001 0.000 0.344 521 Y C 0.253 176.241 175.900 0.146 0.000 0.969 521 Y CA -0.436 57.765 58.100 0.168 0.000 1.052 521 Y CB 2.226 40.830 38.460 0.241 0.000 1.215 521 Y HN 0.791 nan 8.280 nan 0.000 0.451 522 R N 2.897 123.542 120.500 0.242 0.000 2.294 522 R HA 0.559 4.900 4.340 0.002 0.000 0.319 522 R C -2.179 174.286 176.300 0.276 0.000 0.984 522 R CA -0.458 55.757 56.100 0.192 0.000 0.861 522 R CB 0.427 30.793 30.300 0.110 0.000 1.104 522 R HN 0.527 nan 8.270 nan 0.000 0.451 523 F N 4.371 124.350 119.950 0.047 0.000 2.745 523 F HA 0.397 4.925 4.527 0.001 0.000 0.343 523 F C -1.391 174.432 175.800 0.039 0.000 1.196 523 F CA -1.125 56.875 58.000 -0.000 0.000 1.021 523 F CB 1.315 40.264 39.000 -0.085 0.000 1.297 523 F HN 0.545 nan 8.300 nan 0.000 0.486 524 D N 6.729 126.958 120.400 -0.285 0.000 2.198 524 D HA 0.413 5.053 4.640 0.002 0.000 0.245 524 D C -0.166 175.812 176.300 -0.536 0.000 1.079 524 D CA 0.147 53.974 54.000 -0.290 0.000 0.854 524 D CB 2.300 43.006 40.800 -0.156 0.000 1.148 524 D HN 0.409 nan 8.370 nan 0.000 0.456 525 I N 1.579 121.918 120.570 -0.386 0.000 2.377 525 I HA 0.200 4.371 4.170 0.002 0.000 0.293 525 I C -0.218 175.794 176.117 -0.175 0.000 0.987 525 I CA -0.823 60.256 61.300 -0.369 0.000 1.185 525 I CB 1.855 39.678 38.000 -0.294 0.000 1.341 525 I HN -0.066 nan 8.210 nan 0.000 0.455 526 V N 7.301 127.135 119.914 -0.133 0.000 2.357 526 V HA 0.437 4.558 4.120 0.002 0.000 0.284 526 V C 0.177 176.258 176.094 -0.021 0.000 1.018 526 V CA -0.511 61.748 62.300 -0.069 0.000 0.841 526 V CB 1.236 33.017 31.823 -0.070 0.000 0.991 526 V HN 0.505 nan 8.190 nan 0.000 0.437 527 L N 3.882 125.109 121.223 0.007 0.000 2.376 527 L HA 0.622 4.962 4.340 0.002 0.000 0.267 527 L C 0.678 177.587 176.870 0.065 0.000 1.035 527 L CA -1.087 53.781 54.840 0.048 0.000 0.800 527 L CB 0.959 43.056 42.059 0.063 0.000 1.290 527 L HN 0.511 nan 8.230 nan 0.000 0.462 528 R N 0.256 120.819 120.500 0.105 0.000 2.585 528 R HA 0.139 4.480 4.340 0.002 0.000 0.275 528 R C 0.223 176.646 176.300 0.205 0.000 1.018 528 R CA -0.089 56.096 56.100 0.142 0.000 1.072 528 R CB 0.019 30.436 30.300 0.196 0.000 0.953 528 R HN 0.784 nan 8.270 nan 0.000 0.419 529 G N 1.803 110.647 108.800 0.073 0.000 2.380 529 G HA2 -0.037 3.924 3.960 0.002 0.000 0.242 529 G HA3 -0.037 3.924 3.960 0.002 0.000 0.242 529 G C -0.594 174.435 174.900 0.216 0.000 1.298 529 G CA -0.299 44.844 45.100 0.071 0.000 0.878 529 G HN 0.550 nan 8.290 nan 0.000 0.542 530 Q N 1.067 120.994 119.800 0.212 0.000 2.307 530 Q HA 0.526 4.867 4.340 0.002 0.000 0.262 530 Q C 0.109 176.019 176.000 -0.151 0.000 0.961 530 Q CA -0.872 54.807 55.803 -0.207 0.000 0.882 530 Q CB 1.037 29.649 28.738 -0.210 0.000 1.264 530 Q HN 0.773 nan 8.270 nan 0.000 0.446 531 R N 0.193 120.531 120.500 -0.270 0.000 2.837 531 R HA 0.745 5.086 4.340 0.002 0.000 0.271 531 R C -1.015 175.115 176.300 -0.284 0.000 0.993 531 R CA -0.905 55.028 56.100 -0.277 0.000 0.931 531 R CB 0.755 30.934 30.300 -0.201 0.000 1.206 531 R HN 0.376 nan 8.270 nan 0.000 0.474 532 K N 0.504 120.760 120.400 -0.239 0.000 2.168 532 K HA 0.257 4.578 4.320 0.002 0.000 0.258 532 K C 0.231 176.682 176.600 -0.248 0.000 1.010 532 K CA -0.007 56.158 56.287 -0.203 0.000 0.929 532 K CB 0.140 32.551 32.500 -0.149 0.000 0.998 532 K HN 0.777 nan 8.250 nan 0.000 0.479 533 T N -0.002 114.429 114.554 -0.205 0.000 2.901 533 T HA 0.462 4.813 4.350 0.002 0.000 0.301 533 T C -0.023 174.569 174.700 -0.179 0.000 1.012 533 T CA -0.033 61.937 62.100 -0.217 0.000 1.135 533 T CB -0.074 68.721 68.868 -0.121 0.000 0.936 533 T HN 1.009 nan 8.240 nan 0.000 0.539 534 H N -0.142 118.877 119.070 -0.085 0.000 2.894 534 H HA 0.479 5.035 4.556 0.001 0.000 0.367 534 H C -0.273 175.037 175.328 -0.030 0.000 1.144 534 H CA -2.693 53.242 56.048 -0.187 0.000 1.180 534 H CB 0.041 29.688 29.762 -0.192 0.000 1.758 534 H HN 0.616 nan 8.280 nan 0.000 0.541 535 F N -0.990 119.061 119.950 0.169 0.000 3.100 535 F HA -0.258 4.270 4.527 0.001 0.000 0.283 535 F C 0.043 175.889 175.800 0.077 0.000 0.900 535 F CA 1.136 59.192 58.000 0.094 0.000 1.010 535 F CB -1.416 37.618 39.000 0.057 0.000 1.029 535 F HN 0.653 nan 8.300 nan 0.000 0.637 536 E N 0.551 120.847 120.200 0.161 0.000 2.266 536 E HA 0.290 4.641 4.350 0.002 0.000 0.277 536 E C 0.662 177.308 176.600 0.076 0.000 1.018 536 E CA -0.546 55.916 56.400 0.104 0.000 0.840 536 E CB 0.523 30.255 29.700 0.053 0.000 1.082 536 E HN 0.260 nan 8.360 nan 0.000 0.395 537 N N 0.505 119.244 118.700 0.066 0.000 2.782 537 N HA -0.221 4.520 4.740 0.002 0.000 0.251 537 N C -0.321 175.225 175.510 0.060 0.000 1.101 537 N CA 0.925 54.005 53.050 0.050 0.000 0.764 537 N CB -2.185 36.322 38.487 0.033 0.000 1.122 537 N HN 0.742 nan 8.380 nan 0.000 0.561 538 C N 0.000 119.352 119.300 0.087 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.078 59.018 0.100 0.000 1.963 538 C CB 0.000 27.777 27.740 0.063 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568