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_B 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 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.540 122.278 122.820 -0.002 0.000 2.304 302 A HA 0.690 5.011 4.320 0.001 0.000 0.301 302 A C 0.182 177.770 177.584 0.006 0.000 1.132 302 A CA 0.553 52.591 52.037 0.002 0.000 0.819 302 A CB 0.387 19.387 19.000 0.001 0.000 1.094 302 A HN 0.940 nan 8.150 nan 0.000 0.492 303 Q N 0.404 120.210 119.800 0.010 0.000 2.433 303 Q HA 0.549 4.890 4.340 0.001 0.000 0.279 303 Q C -0.975 175.033 176.000 0.013 0.000 1.105 303 Q CA -0.412 55.395 55.803 0.008 0.000 0.815 303 Q CB 1.184 29.922 28.738 -0.000 0.000 1.403 303 Q HN 0.841 nan 8.270 nan 0.000 0.435 304 D N 0.251 120.657 120.400 0.009 0.000 2.517 304 D HA 0.195 4.836 4.640 0.001 0.000 0.220 304 D C 0.223 176.516 176.300 -0.012 0.000 1.158 304 D CA 0.295 54.302 54.000 0.011 0.000 0.992 304 D CB 0.057 40.864 40.800 0.012 0.000 1.058 304 D HN 0.625 nan 8.370 nan 0.000 0.516 305 N N 0.038 118.724 118.700 -0.023 0.000 2.193 305 N HA 0.098 4.839 4.740 0.001 0.000 0.210 305 N C -0.450 174.998 175.510 -0.104 0.000 1.215 305 N CA -0.411 52.605 53.050 -0.056 0.000 0.901 305 N CB 0.749 39.207 38.487 -0.049 0.000 1.060 305 N HN -0.025 nan 8.380 nan 0.000 0.508 306 S N 0.164 115.796 115.700 -0.114 0.000 2.568 306 S HA 0.610 5.081 4.470 0.001 0.000 0.302 306 S C -0.721 173.690 174.600 -0.316 0.000 1.082 306 S CA -0.811 57.231 58.200 -0.263 0.000 1.009 306 S CB 1.798 64.796 63.200 -0.337 0.000 1.069 306 S HN 0.068 nan 8.310 nan 0.000 0.500 307 R N 0.846 121.057 120.500 -0.481 0.000 2.750 307 R HA 0.576 4.917 4.340 0.001 0.000 0.281 307 R C -1.668 174.272 176.300 -0.599 0.000 0.972 307 R CA -0.550 55.342 56.100 -0.348 0.000 0.912 307 R CB 1.140 31.322 30.300 -0.197 0.000 1.187 307 R HN 0.551 nan 8.270 nan 0.000 0.464 308 F N 0.204 120.168 119.950 0.024 0.000 2.508 308 F HA 0.364 4.892 4.527 0.001 0.000 0.325 308 F C 0.600 176.423 175.800 0.038 0.000 1.090 308 F CA -1.085 56.940 58.000 0.043 0.000 0.945 308 F CB 1.521 40.542 39.000 0.034 0.000 1.156 308 F HN -0.003 nan 8.300 nan 0.000 0.463 309 V N 4.635 124.660 119.914 0.186 0.000 2.673 309 V HA -0.056 4.064 4.120 0.001 0.000 0.303 309 V C 0.547 176.701 176.094 0.100 0.000 1.046 309 V CA -0.282 62.073 62.300 0.093 0.000 1.126 309 V CB -0.087 31.732 31.823 -0.007 0.000 0.934 309 V HN 0.345 nan 8.190 nan 0.000 0.487 310 I N 5.142 125.754 120.570 0.070 0.000 2.648 310 I HA 0.112 4.283 4.170 0.001 0.000 0.284 310 I C 1.050 177.203 176.117 0.060 0.000 1.153 310 I CA 0.325 61.664 61.300 0.066 0.000 1.426 310 I CB -0.250 37.782 38.000 0.053 0.000 1.381 310 I HN 0.626 nan 8.210 nan 0.000 0.571 311 R N 3.399 123.941 120.500 0.071 0.000 2.537 311 R HA -0.003 4.338 4.340 0.001 0.000 0.280 311 R C -0.127 176.251 176.300 0.131 0.000 1.058 311 R CA -0.229 55.936 56.100 0.109 0.000 1.057 311 R CB 0.268 30.599 30.300 0.052 0.000 0.973 311 R HN 0.461 nan 8.270 nan 0.000 0.438 312 D N 2.578 123.093 120.400 0.190 0.000 2.411 312 D HA 0.053 4.694 4.640 0.001 0.000 0.225 312 D C 0.395 176.881 176.300 0.310 0.000 1.156 312 D CA -0.091 54.015 54.000 0.177 0.000 0.874 312 D CB 0.662 41.514 40.800 0.086 0.000 1.034 312 D HN 0.357 nan 8.370 nan 0.000 0.502 313 R N 2.635 123.263 120.500 0.214 0.000 2.313 313 R HA 0.112 4.453 4.340 0.001 0.000 0.199 313 R C 0.787 177.203 176.300 0.195 0.000 0.958 313 R CA 0.100 56.324 56.100 0.207 0.000 1.047 313 R CB 0.322 30.689 30.300 0.112 0.000 0.955 313 R HN 0.342 nan 8.270 nan 0.000 0.481 314 N N -0.583 118.237 118.700 0.200 0.000 2.325 314 N HA -0.088 4.653 4.740 0.001 0.000 0.182 314 N C 0.821 176.463 175.510 0.219 0.000 1.088 314 N CA 0.403 53.554 53.050 0.168 0.000 0.879 314 N CB 0.273 38.844 38.487 0.139 0.000 0.983 314 N HN 0.392 nan 8.380 nan 0.000 0.471 315 W N 1.582 122.905 121.300 0.039 0.000 2.580 315 W HA 0.049 4.709 4.660 -0.001 0.000 0.287 315 W C 0.332 176.824 176.519 -0.045 0.000 1.175 315 W CA 0.541 57.870 57.345 -0.027 0.000 1.409 315 W CB -0.094 29.321 29.460 -0.075 0.000 1.101 315 W HN -0.033 nan 8.180 nan 0.000 0.558 316 H N 1.898 121.093 119.070 0.208 0.000 2.690 316 H HA 0.096 4.653 4.556 0.002 0.000 0.365 316 H C -1.778 173.570 175.328 0.034 0.000 1.142 316 H CA -0.773 55.331 56.048 0.093 0.000 1.417 316 H CB 0.378 30.217 29.762 0.129 0.000 1.446 316 H HN -0.130 nan 8.280 nan 0.000 0.599 317 P HA -0.010 nan 4.420 nan 0.000 0.268 317 P C 0.099 177.463 177.300 0.106 0.000 1.205 317 P CA -0.239 62.912 63.100 0.086 0.000 0.771 317 P CB 1.095 32.842 31.700 0.077 0.000 0.858 318 K N 1.591 122.039 120.400 0.081 0.000 2.180 318 K HA 0.230 4.551 4.320 0.001 0.000 0.251 318 K C 1.548 178.192 176.600 0.074 0.000 1.014 318 K CA -0.177 56.154 56.287 0.074 0.000 0.913 318 K CB 0.323 32.857 32.500 0.058 0.000 1.008 318 K HN 0.444 nan 8.250 nan 0.000 0.490 319 A N 1.470 124.324 122.820 0.057 0.000 1.873 319 A HA -0.099 4.222 4.320 0.001 0.000 0.215 319 A C 0.806 178.413 177.584 0.040 0.000 1.186 319 A CA 0.972 53.038 52.037 0.047 0.000 0.616 319 A CB -0.159 18.860 19.000 0.031 0.000 0.823 319 A HN 0.425 nan 8.150 nan 0.000 0.442 320 L N 2.037 123.280 121.223 0.033 0.000 2.268 320 L HA 0.436 4.777 4.340 0.001 0.000 0.289 320 L C -0.194 176.700 176.870 0.040 0.000 1.064 320 L CA 0.598 55.453 54.840 0.024 0.000 0.824 320 L CB 0.688 42.755 42.059 0.014 0.000 1.202 320 L HN 0.247 nan 8.230 nan 0.000 0.433 321 T N 2.525 117.113 114.554 0.055 0.000 3.141 321 T HA 0.401 4.752 4.350 0.001 0.000 0.377 321 T C -2.003 172.747 174.700 0.083 0.000 1.258 321 T CA -1.524 60.626 62.100 0.083 0.000 1.263 321 T CB 1.011 69.960 68.868 0.135 0.000 1.066 321 T HN 0.332 nan 8.240 nan 0.000 0.546 322 P HA -0.169 nan 4.420 nan 0.000 0.218 322 P C 1.172 178.501 177.300 0.048 0.000 1.152 322 P CA 1.206 64.324 63.100 0.030 0.000 0.857 322 P CB 0.116 31.826 31.700 0.016 0.000 0.787 323 D N -2.575 117.867 120.400 0.070 0.000 2.218 323 D HA -0.158 4.483 4.640 0.001 0.000 0.204 323 D C 0.599 176.990 176.300 0.151 0.000 0.976 323 D CA 0.954 54.998 54.000 0.074 0.000 0.853 323 D CB -0.542 40.293 40.800 0.059 0.000 0.939 323 D HN 0.233 nan 8.370 nan 0.000 0.481 324 Y N 2.419 122.750 120.300 0.052 0.000 2.676 324 Y HA 0.173 4.724 4.550 0.001 0.000 0.338 324 Y C 1.080 177.024 175.900 0.074 0.000 1.057 324 Y CA -1.138 57.037 58.100 0.124 0.000 1.314 324 Y CB -0.203 38.354 38.460 0.161 0.000 1.164 324 Y HN -0.253 nan 8.280 nan 0.000 0.509 325 K N 1.594 122.057 120.400 0.105 0.000 2.127 325 K HA -0.179 4.141 4.320 0.001 0.000 0.208 325 K C 1.461 177.981 176.600 -0.133 0.000 1.047 325 K CA 2.227 58.492 56.287 -0.036 0.000 0.927 325 K CB 0.002 32.475 32.500 -0.045 0.000 0.716 325 K HN 0.559 nan 8.250 nan 0.000 0.450 326 T N 0.546 114.956 114.554 -0.240 0.000 2.962 326 T HA -0.107 4.244 4.350 0.001 0.000 0.270 326 T C 2.011 176.492 174.700 -0.366 0.000 1.088 326 T CA 1.389 63.323 62.100 -0.276 0.000 1.127 326 T CB -0.187 68.556 68.868 -0.208 0.000 0.883 326 T HN 0.361 nan 8.240 nan 0.000 0.493 327 S N 1.333 116.713 115.700 -0.532 0.000 2.453 327 S HA 0.027 4.498 4.470 0.001 0.000 0.231 327 S C 1.996 176.509 174.600 -0.145 0.000 1.005 327 S CA 0.227 58.233 58.200 -0.323 0.000 0.949 327 S CB -0.766 62.273 63.200 -0.268 0.000 0.774 327 S HN 0.522 nan 8.310 nan 0.000 0.510 328 I N 2.028 122.526 120.570 -0.119 0.000 2.127 328 I HA -0.141 4.030 4.170 0.001 0.000 0.241 328 I C 2.933 179.019 176.117 -0.051 0.000 1.075 328 I CA 1.518 62.780 61.300 -0.064 0.000 1.334 328 I CB -0.558 37.412 38.000 -0.050 0.000 1.040 328 I HN 0.471 nan 8.210 nan 0.000 0.405 329 A N 0.200 122.985 122.820 -0.058 0.000 2.178 329 A HA 0.074 4.395 4.320 0.001 0.000 0.211 329 A C 1.780 179.341 177.584 -0.038 0.000 1.157 329 A CA 0.355 52.368 52.037 -0.040 0.000 0.780 329 A CB -0.195 18.784 19.000 -0.035 0.000 0.828 329 A HN 0.337 nan 8.150 nan 0.000 0.476 330 R N 0.545 121.012 120.500 -0.055 0.000 2.700 330 R HA 0.181 4.522 4.340 0.001 0.000 0.377 330 R C -0.639 175.642 176.300 -0.032 0.000 1.130 330 R CA 0.368 56.442 56.100 -0.043 0.000 1.055 330 R CB 0.425 30.694 30.300 -0.052 0.000 1.387 330 R HN 0.449 nan 8.270 nan 0.000 0.580 331 S N 0.388 116.072 115.700 -0.026 0.000 2.532 331 S HA 0.525 4.995 4.470 0.001 0.000 0.299 331 S C -2.421 172.176 174.600 -0.005 0.000 1.105 331 S CA -1.605 56.588 58.200 -0.012 0.000 1.018 331 S CB 2.045 65.238 63.200 -0.012 0.000 1.021 331 S HN -0.029 nan 8.310 nan 0.000 0.483 332 P HA 0.280 nan 4.420 nan 0.000 0.271 332 P C 0.214 177.517 177.300 0.005 0.000 1.220 332 P CA -0.476 62.626 63.100 0.004 0.000 0.768 332 P CB 0.741 32.445 31.700 0.007 0.000 0.848 333 R N 0.885 121.387 120.500 0.003 0.000 2.127 333 R HA 0.050 4.391 4.340 0.001 0.000 0.217 333 R C 1.025 177.329 176.300 0.007 0.000 1.074 333 R CA 0.816 56.919 56.100 0.004 0.000 0.991 333 R CB -0.050 30.251 30.300 0.002 0.000 0.895 333 R HN 0.609 nan 8.270 nan 0.000 0.450 334 Q N 0.208 120.012 119.800 0.007 0.000 2.312 334 Q HA 0.375 4.715 4.340 0.001 0.000 0.236 334 Q C -0.326 175.680 176.000 0.010 0.000 0.965 334 Q CA -0.238 55.570 55.803 0.008 0.000 0.894 334 Q CB 1.005 29.748 28.738 0.007 0.000 1.225 334 Q HN 0.069 nan 8.270 nan 0.000 0.478 335 A N 1.851 124.678 122.820 0.012 0.000 2.371 335 A HA 0.370 4.691 4.320 0.001 0.000 0.257 335 A C 0.003 177.596 177.584 0.014 0.000 1.089 335 A CA -0.481 51.564 52.037 0.014 0.000 0.794 335 A CB 0.118 19.127 19.000 0.015 0.000 1.029 335 A HN 0.671 nan 8.150 nan 0.000 0.488 336 L N 1.919 123.151 121.223 0.015 0.000 2.453 336 L HA 0.149 4.490 4.340 0.001 0.000 0.272 336 L C -0.195 176.684 176.870 0.015 0.000 1.182 336 L CA -0.342 54.507 54.840 0.014 0.000 0.858 336 L CB 0.607 42.675 42.059 0.014 0.000 1.120 336 L HN 0.408 nan 8.230 nan 0.000 0.474 337 V N 2.915 122.837 119.914 0.013 0.000 2.385 337 V HA 0.094 4.215 4.120 0.001 0.000 0.269 337 V C 0.482 176.585 176.094 0.016 0.000 1.043 337 V CA -0.216 62.093 62.300 0.014 0.000 0.906 337 V CB 1.203 33.033 31.823 0.013 0.000 0.995 337 V HN 0.771 nan 8.190 nan 0.000 0.467 338 S N 6.586 122.297 115.700 0.019 0.000 2.505 338 S HA 0.562 5.033 4.470 0.001 0.000 0.276 338 S C -0.103 174.510 174.600 0.022 0.000 1.274 338 S CA -0.259 57.954 58.200 0.022 0.000 1.053 338 S CB 0.112 63.327 63.200 0.024 0.000 0.919 338 S HN 0.648 nan 8.310 nan 0.000 0.490 339 I N 1.496 122.080 120.570 0.024 0.000 2.689 339 I HA 0.705 4.876 4.170 0.001 0.000 0.299 339 I C -2.395 173.741 176.117 0.031 0.000 1.059 339 I CA -2.499 58.816 61.300 0.025 0.000 1.055 339 I CB 1.447 39.460 38.000 0.022 0.000 1.243 339 I HN 0.334 nan 8.210 nan 0.000 0.425 340 P HA 0.244 nan 4.420 nan 0.000 0.276 340 P C -1.161 176.165 177.300 0.043 0.000 1.244 340 P CA -0.365 62.758 63.100 0.038 0.000 0.801 340 P CB 0.814 32.535 31.700 0.035 0.000 1.006 341 Q N 0.446 120.279 119.800 0.055 0.000 2.313 341 Q HA 0.345 4.686 4.340 0.001 0.000 0.266 341 Q C 0.444 176.478 176.000 0.057 0.000 0.989 341 Q CA 0.066 55.911 55.803 0.069 0.000 0.890 341 Q CB 0.715 29.515 28.738 0.103 0.000 1.200 341 Q HN 0.621 nan 8.270 nan 0.000 0.396 342 S N 1.212 116.946 115.700 0.056 0.000 2.851 342 S HA 0.388 4.859 4.470 0.001 0.000 0.313 342 S C 0.660 175.290 174.600 0.050 0.000 1.163 342 S CA -0.909 57.317 58.200 0.044 0.000 0.850 342 S CB 0.373 63.592 63.200 0.032 0.000 1.245 342 S HN 0.739 nan 8.310 nan 0.000 0.558 343 I N 1.202 121.795 120.570 0.038 0.000 2.423 343 I HA -0.157 4.014 4.170 0.001 0.000 0.254 343 I C 2.007 178.145 176.117 0.034 0.000 1.151 343 I CA 1.402 62.724 61.300 0.037 0.000 1.421 343 I CB -0.315 37.699 38.000 0.023 0.000 1.079 343 I HN 0.723 nan 8.210 nan 0.000 0.431 344 S N 0.475 116.191 115.700 0.027 0.000 2.383 344 S HA -0.173 4.298 4.470 0.001 0.000 0.227 344 S C 1.659 176.270 174.600 0.018 0.000 1.026 344 S CA 1.526 59.737 58.200 0.019 0.000 0.981 344 S CB -0.105 63.104 63.200 0.015 0.000 0.818 344 S HN 0.513 nan 8.310 nan 0.000 0.472 345 E N 0.273 120.491 120.200 0.030 0.000 2.216 345 E HA 0.020 4.371 4.350 0.001 0.000 0.192 345 E C 2.128 178.752 176.600 0.040 0.000 0.973 345 E CA 1.064 57.478 56.400 0.024 0.000 0.851 345 E CB -0.206 29.516 29.700 0.036 0.000 0.804 345 E HN 0.598 nan 8.360 nan 0.000 0.477 346 T N -1.604 113.020 114.554 0.117 0.000 3.129 346 T HA 0.049 4.400 4.350 0.001 0.000 0.251 346 T C 0.905 175.735 174.700 0.216 0.000 1.117 346 T CA 0.398 62.661 62.100 0.272 0.000 1.034 346 T CB -0.420 68.622 68.868 0.290 0.000 0.968 346 T HN 0.139 nan 8.240 nan 0.000 0.526 347 T N -1.854 112.752 114.554 0.086 0.000 2.940 347 T HA 0.794 5.145 4.350 0.001 0.000 0.288 347 T C -0.014 174.686 174.700 0.000 0.000 1.045 347 T CA -0.471 61.660 62.100 0.052 0.000 1.018 347 T CB 1.950 70.837 68.868 0.032 0.000 1.151 347 T HN 0.530 nan 8.240 nan 0.000 0.529 348 G N 0.444 109.234 108.800 -0.016 0.000 2.523 348 G HA2 0.631 4.591 3.960 0.001 0.000 0.291 348 G HA3 0.631 4.591 3.960 0.001 0.000 0.291 348 G C -3.149 171.694 174.900 -0.094 0.000 1.450 348 G CA -1.123 43.951 45.100 -0.044 0.000 0.790 348 G HN 0.794 nan 8.290 nan 0.000 0.496 349 P HA 0.222 nan 4.420 nan 0.000 0.275 349 P C -1.048 175.959 177.300 -0.489 0.000 1.228 349 P CA -0.422 62.428 63.100 -0.417 0.000 0.786 349 P CB 1.261 32.556 31.700 -0.676 0.000 0.927 350 N N 1.879 120.290 118.700 -0.481 0.000 2.407 350 N HA 0.201 4.942 4.740 0.001 0.000 0.277 350 N C -0.797 174.499 175.510 -0.358 0.000 0.995 350 N CA -0.437 52.446 53.050 -0.278 0.000 0.903 350 N CB 0.615 39.025 38.487 -0.128 0.000 1.218 350 N HN 0.208 nan 8.380 nan 0.000 0.487 351 F N 1.595 121.570 119.950 0.041 0.000 2.730 351 F HA 0.228 4.756 4.527 0.001 0.000 0.295 351 F C 1.932 177.771 175.800 0.065 0.000 1.143 351 F CA -0.363 57.668 58.000 0.053 0.000 1.367 351 F CB 0.440 39.515 39.000 0.125 0.000 0.970 351 F HN 0.411 nan 8.300 nan 0.000 0.514 352 S N -0.923 114.819 115.700 0.069 0.000 2.399 352 S HA -0.195 4.276 4.470 0.001 0.000 0.231 352 S C 1.237 175.791 174.600 -0.077 0.000 1.022 352 S CA 1.270 59.451 58.200 -0.033 0.000 0.983 352 S CB -0.423 62.610 63.200 -0.278 0.000 0.803 352 S HN 0.585 nan 8.310 nan 0.000 0.480 353 H N -0.440 118.681 119.070 0.085 0.000 2.517 353 H HA 0.341 4.898 4.556 0.002 0.000 0.282 353 H C -0.202 175.094 175.328 -0.053 0.000 1.023 353 H CA -0.569 55.494 56.048 0.024 0.000 1.169 353 H CB 0.148 29.916 29.762 0.010 0.000 1.454 353 H HN 0.135 nan 8.280 nan 0.000 0.556 354 L N 1.567 122.744 121.223 -0.076 0.000 2.367 354 L HA 0.280 4.621 4.340 0.001 0.000 0.275 354 L C 0.885 177.417 176.870 -0.564 0.000 1.129 354 L CA -0.191 54.452 54.840 -0.328 0.000 0.839 354 L CB 0.753 42.520 42.059 -0.487 0.000 1.133 354 L HN 0.159 nan 8.230 nan 0.000 0.453 355 G N 5.220 113.824 108.800 -0.327 0.000 2.605 355 G HA2 0.220 4.181 3.960 0.001 0.000 0.301 355 G HA3 0.220 4.181 3.960 0.001 0.000 0.301 355 G C -0.508 174.264 174.900 -0.214 0.000 0.881 355 G CA -0.340 44.642 45.100 -0.196 0.000 1.553 355 G HN 0.423 nan 8.290 nan 0.000 0.483 356 F N 1.647 121.629 119.950 0.054 0.000 2.412 356 F HA 0.454 4.982 4.527 0.002 0.000 0.348 356 F C 1.276 177.102 175.800 0.043 0.000 1.102 356 F CA -0.446 57.585 58.000 0.053 0.000 1.196 356 F CB 1.303 40.339 39.000 0.060 0.000 1.144 356 F HN 0.459 nan 8.300 nan 0.000 0.541 357 G N 0.914 109.855 108.800 0.235 0.000 2.539 357 G HA2 0.399 4.359 3.960 0.001 0.000 0.258 357 G HA3 0.399 4.359 3.960 0.001 0.000 0.258 357 G C 0.741 175.704 174.900 0.105 0.000 1.202 357 G CA -0.189 44.983 45.100 0.121 0.000 0.851 357 G HN 0.918 nan 8.290 nan 0.000 0.556 358 A N 0.360 123.149 122.820 -0.051 0.000 2.070 358 A HA -0.047 4.274 4.320 0.001 0.000 0.220 358 A C 1.562 179.047 177.584 -0.165 0.000 1.159 358 A CA 1.273 53.220 52.037 -0.150 0.000 0.656 358 A CB -0.289 18.503 19.000 -0.346 0.000 0.800 358 A HN 0.662 nan 8.150 nan 0.000 0.453 359 H N -1.186 117.935 119.070 0.085 0.000 2.592 359 H HA 0.115 4.672 4.556 0.001 0.000 0.279 359 H C 0.458 175.773 175.328 -0.023 0.000 1.089 359 H CA -0.021 56.004 56.048 -0.039 0.000 1.150 359 H CB 0.038 29.792 29.762 -0.014 0.000 1.575 359 H HN 0.382 nan 8.280 nan 0.000 0.547 360 D N 0.721 121.242 120.400 0.202 0.000 2.190 360 D HA -0.164 4.477 4.640 0.001 0.000 0.200 360 D C 1.874 178.341 176.300 0.278 0.000 0.992 360 D CA 1.471 55.614 54.000 0.239 0.000 0.854 360 D CB -0.075 40.906 40.800 0.303 0.000 0.936 360 D HN 0.756 nan 8.370 nan 0.000 0.462 361 H N -2.322 116.874 119.070 0.210 0.000 2.563 361 H HA 0.199 4.756 4.556 0.001 0.000 0.264 361 H C 0.094 175.632 175.328 0.350 0.000 0.957 361 H CA -0.040 56.188 56.048 0.301 0.000 1.173 361 H CB 0.221 30.000 29.762 0.029 0.000 1.420 361 H HN -0.179 nan 8.280 nan 0.000 0.551 362 D N 1.131 121.410 120.400 -0.202 0.000 2.467 362 D HA 0.079 4.720 4.640 0.001 0.000 0.220 362 D C 0.273 176.601 176.300 0.047 0.000 1.103 362 D CA -0.418 53.527 54.000 -0.092 0.000 0.886 362 D CB 1.014 41.682 40.800 -0.220 0.000 1.025 362 D HN 0.225 nan 8.370 nan 0.000 0.514 363 L N 3.546 124.845 121.223 0.127 0.000 2.552 363 L HA 0.007 4.348 4.340 0.001 0.000 0.227 363 L C 1.973 178.965 176.870 0.203 0.000 1.146 363 L CA 0.407 55.315 54.840 0.114 0.000 0.858 363 L CB -0.177 41.957 42.059 0.126 0.000 0.969 363 L HN 0.390 nan 8.230 nan 0.000 0.451 364 L N -1.432 119.893 121.223 0.170 0.000 2.418 364 L HA 0.033 4.374 4.340 0.001 0.000 0.218 364 L C 1.677 178.595 176.870 0.079 0.000 1.125 364 L CA 1.458 56.391 54.840 0.154 0.000 0.835 364 L CB -0.016 42.103 42.059 0.099 0.000 0.953 364 L HN 0.204 nan 8.230 nan 0.000 0.454 365 L N -1.451 119.778 121.223 0.010 0.000 2.840 365 L HA 0.162 4.503 4.340 0.001 0.000 0.249 365 L C 1.238 178.087 176.870 -0.034 0.000 1.119 365 L CA 0.065 54.850 54.840 -0.092 0.000 0.930 365 L CB -0.117 41.727 42.059 -0.359 0.000 1.295 365 L HN 0.246 nan 8.230 nan 0.000 0.534 366 N N -0.205 118.527 118.700 0.054 0.000 2.515 366 N HA -0.135 4.606 4.740 0.001 0.000 0.191 366 N C 1.000 176.600 175.510 0.151 0.000 1.182 366 N CA 0.727 53.843 53.050 0.110 0.000 0.879 366 N CB -0.074 38.487 38.487 0.122 0.000 0.984 366 N HN 0.281 nan 8.380 nan 0.000 0.453 367 F N 0.632 120.564 119.950 -0.030 0.000 2.699 367 F HA 0.351 4.879 4.527 0.002 0.000 0.295 367 F C 0.278 176.073 175.800 -0.008 0.000 1.052 367 F CA -0.673 57.307 58.000 -0.032 0.000 1.239 367 F CB -0.091 38.870 39.000 -0.065 0.000 1.018 367 F HN -0.018 nan 8.300 nan 0.000 0.627 368 N N 2.359 121.088 118.700 0.048 0.000 1.545 368 N HA -0.259 4.482 4.740 0.001 0.000 0.377 368 N C -0.078 175.376 175.510 -0.093 0.000 1.173 368 N CA 0.547 53.593 53.050 -0.007 0.000 0.786 368 N CB -0.090 38.386 38.487 -0.020 0.000 0.999 368 N HN 0.426 nan 8.380 nan 0.000 0.543 369 N N 2.096 120.767 118.700 -0.049 0.000 2.204 369 N HA 0.125 4.865 4.740 0.001 0.000 0.219 369 N C 0.767 176.263 175.510 -0.022 0.000 1.151 369 N CA 0.718 53.726 53.050 -0.069 0.000 0.867 369 N CB 0.854 39.308 38.487 -0.055 0.000 1.043 369 N HN 0.781 nan 8.380 nan 0.000 0.516 370 G N -0.313 108.483 108.800 -0.006 0.000 2.161 370 G HA2 0.054 4.015 3.960 0.001 0.000 0.140 370 G HA3 0.054 4.015 3.960 0.001 0.000 0.140 370 G C 0.101 175.010 174.900 0.014 0.000 1.040 370 G CA -0.304 44.796 45.100 0.001 0.000 0.735 370 G HN 0.587 nan 8.290 nan 0.000 0.496 371 G N -1.267 107.548 108.800 0.025 0.000 2.342 371 G HA2 0.604 4.565 3.960 0.001 0.000 0.297 371 G HA3 0.604 4.565 3.960 0.001 0.000 0.297 371 G C -1.848 173.082 174.900 0.049 0.000 1.313 371 G CA -0.673 44.447 45.100 0.032 0.000 0.830 371 G HN 0.785 nan 8.290 nan 0.000 0.506 372 L N 1.256 122.505 121.223 0.044 0.000 2.343 372 L HA 0.630 4.971 4.340 0.001 0.000 0.275 372 L C -1.869 175.038 176.870 0.062 0.000 1.056 372 L CA -1.679 53.193 54.840 0.053 0.000 0.804 372 L CB 1.288 43.365 42.059 0.030 0.000 1.203 372 L HN 0.299 nan 8.230 nan 0.000 0.440 373 P HA 0.283 nan 4.420 nan 0.000 0.272 373 P C -0.795 176.484 177.300 -0.036 0.000 1.230 373 P CA -0.177 62.950 63.100 0.045 0.000 0.788 373 P CB 0.534 32.269 31.700 0.059 0.000 0.949 374 I N 0.973 121.499 120.570 -0.074 0.000 2.385 374 I HA 0.645 4.816 4.170 0.001 0.000 0.294 374 I C 0.864 176.890 176.117 -0.152 0.000 0.988 374 I CA 0.399 61.648 61.300 -0.084 0.000 1.265 374 I CB 0.898 38.862 38.000 -0.059 0.000 1.388 374 I HN 0.540 nan 8.210 nan 0.000 0.480 375 G N 4.195 112.919 108.800 -0.125 0.000 2.347 375 G HA2 0.006 3.967 3.960 0.001 0.000 0.321 375 G HA3 0.006 3.967 3.960 0.001 0.000 0.321 375 G C -1.382 173.450 174.900 -0.114 0.000 1.412 375 G CA -1.053 43.956 45.100 -0.152 0.000 0.990 375 G HN 0.573 nan 8.290 nan 0.000 0.637 376 E N 0.858 120.990 120.200 -0.114 0.000 2.292 376 E HA 0.257 4.608 4.350 0.001 0.000 0.265 376 E C 0.420 176.990 176.600 -0.050 0.000 1.093 376 E CA -0.000 56.356 56.400 -0.073 0.000 0.922 376 E CB 0.600 30.250 29.700 -0.083 0.000 1.001 376 E HN 0.395 nan 8.360 nan 0.000 0.444 377 R N 3.522 124.013 120.500 -0.014 0.000 2.421 377 R HA 0.261 4.602 4.340 0.001 0.000 0.305 377 R C 0.242 176.582 176.300 0.066 0.000 1.039 377 R CA 0.168 56.281 56.100 0.023 0.000 1.003 377 R CB -0.178 30.139 30.300 0.028 0.000 0.959 377 R HN 0.536 nan 8.270 nan 0.000 0.427 378 I N -1.085 119.550 120.570 0.108 0.000 2.994 378 I HA 0.521 4.692 4.170 0.001 0.000 0.306 378 I C -0.842 175.408 176.117 0.221 0.000 1.195 378 I CA -1.376 60.035 61.300 0.185 0.000 1.001 378 I CB 1.935 40.098 38.000 0.270 0.000 1.244 378 I HN 0.230 nan 8.210 nan 0.000 0.437 379 I N 4.387 125.101 120.570 0.240 0.000 2.354 379 I HA 0.406 4.577 4.170 0.001 0.000 0.292 379 I C -0.234 176.078 176.117 0.324 0.000 0.989 379 I CA -0.880 60.567 61.300 0.246 0.000 1.188 379 I CB 1.624 39.722 38.000 0.163 0.000 1.342 379 I HN 0.354 nan 8.210 nan 0.000 0.457 380 V N 6.059 126.212 119.914 0.397 0.000 2.313 380 V HA 0.744 4.864 4.120 0.001 0.000 0.278 380 V C 0.364 176.691 176.094 0.389 0.000 1.017 380 V CA -0.392 62.195 62.300 0.479 0.000 0.823 380 V CB 1.100 33.300 31.823 0.628 0.000 1.010 380 V HN 0.909 nan 8.190 nan 0.000 0.443 381 A N 3.700 126.610 122.820 0.149 0.000 2.479 381 A HA 1.086 5.407 4.320 0.001 0.000 0.296 381 A C 0.064 177.446 177.584 -0.336 0.000 1.121 381 A CA -0.101 51.804 52.037 -0.221 0.000 0.743 381 A CB 2.244 21.189 19.000 -0.091 0.000 1.323 381 A HN 1.358 nan 8.150 nan 0.000 0.415 382 G N -0.404 108.007 108.800 -0.648 0.000 2.321 382 G HA2 0.513 4.474 3.960 0.001 0.000 0.296 382 G HA3 0.513 4.474 3.960 0.001 0.000 0.296 382 G C -1.633 173.122 174.900 -0.241 0.000 1.287 382 G CA -0.761 44.164 45.100 -0.291 0.000 0.846 382 G HN 0.769 nan 8.290 nan 0.000 0.508 383 R N -0.523 119.886 120.500 -0.152 0.000 2.621 383 R HA 0.640 4.981 4.340 0.001 0.000 0.292 383 R C -1.137 175.106 176.300 -0.095 0.000 0.969 383 R CA -0.592 55.321 56.100 -0.311 0.000 0.887 383 R CB 2.167 32.082 30.300 -0.642 0.000 1.180 383 R HN 0.375 nan 8.270 nan 0.000 0.450 384 V N 5.730 125.623 119.914 -0.035 0.000 2.348 384 V HA 0.304 4.425 4.120 0.001 0.000 0.270 384 V C 0.176 176.237 176.094 -0.055 0.000 1.037 384 V CA -0.464 61.828 62.300 -0.013 0.000 0.872 384 V CB 0.978 32.829 31.823 0.046 0.000 1.002 384 V HN 0.564 nan 8.190 nan 0.000 0.464 385 V N 1.711 121.589 119.914 -0.060 0.000 3.126 385 V HA 0.835 4.956 4.120 0.001 0.000 0.314 385 V C -0.518 175.573 176.094 -0.005 0.000 1.138 385 V CA -0.882 61.395 62.300 -0.039 0.000 1.034 385 V CB 2.257 34.045 31.823 -0.058 0.000 1.075 385 V HN 0.739 nan 8.190 nan 0.000 0.442 386 D N 0.411 120.831 120.400 0.032 0.000 2.478 386 D HA 0.257 4.898 4.640 0.001 0.000 0.263 386 D C 0.715 177.016 176.300 0.002 0.000 1.153 386 D CA -0.482 53.552 54.000 0.057 0.000 1.038 386 D CB 1.196 42.082 40.800 0.143 0.000 1.120 386 D HN 0.618 nan 8.370 nan 0.000 0.564 387 Q N -1.258 118.502 119.800 -0.067 0.000 2.364 387 Q HA -0.129 4.212 4.340 0.001 0.000 0.209 387 Q C 0.988 176.829 176.000 -0.266 0.000 0.977 387 Q CA 1.109 56.787 55.803 -0.209 0.000 0.885 387 Q CB -0.281 28.268 28.738 -0.315 0.000 0.941 387 Q HN 0.538 nan 8.270 nan 0.000 0.464 388 Y N -0.959 119.329 120.300 -0.019 0.000 2.490 388 Y HA 0.141 4.692 4.550 0.002 0.000 0.281 388 Y C 1.574 177.460 175.900 -0.023 0.000 1.174 388 Y CA 0.312 58.399 58.100 -0.022 0.000 1.295 388 Y CB 0.701 39.149 38.460 -0.021 0.000 1.062 388 Y HN 0.197 nan 8.280 nan 0.000 0.522 389 G N 0.847 109.698 108.800 0.085 0.000 2.141 389 G HA2 -0.318 3.643 3.960 0.001 0.000 0.242 389 G HA3 -0.318 3.643 3.960 0.001 0.000 0.242 389 G C 0.206 175.129 174.900 0.039 0.000 0.982 389 G CA 0.003 45.126 45.100 0.037 0.000 0.662 389 G HN 0.328 nan 8.290 nan 0.000 0.527 390 K N 1.137 121.579 120.400 0.070 0.000 2.297 390 K HA 0.479 4.800 4.320 0.001 0.000 0.286 390 K C -2.245 174.369 176.600 0.023 0.000 1.053 390 K CA -1.908 54.407 56.287 0.046 0.000 0.940 390 K CB 1.016 33.553 32.500 0.061 0.000 1.019 390 K HN 0.027 nan 8.250 nan 0.000 0.475 391 P HA -0.052 nan 4.420 nan 0.000 0.269 391 P C -1.098 176.205 177.300 0.006 0.000 1.215 391 P CA -0.346 62.738 63.100 -0.027 0.000 0.780 391 P CB 0.642 32.321 31.700 -0.036 0.000 0.898 392 V N 4.689 124.606 119.914 0.006 0.000 2.257 392 V HA 0.263 4.384 4.120 0.001 0.000 0.269 392 V C -1.831 174.287 176.094 0.040 0.000 1.040 392 V CA -1.690 60.633 62.300 0.039 0.000 0.813 392 V CB 0.725 32.580 31.823 0.054 0.000 1.065 392 V HN 0.579 nan 8.190 nan 0.000 0.457 393 P HA 0.227 nan 4.420 nan 0.000 0.276 393 P C -0.048 177.285 177.300 0.055 0.000 1.244 393 P CA -0.277 62.849 63.100 0.044 0.000 0.801 393 P CB 0.471 32.194 31.700 0.037 0.000 1.006 394 N N -2.290 116.443 118.700 0.055 0.000 2.714 394 N HA -0.154 4.587 4.740 0.001 0.000 0.252 394 N C -0.353 175.223 175.510 0.111 0.000 1.014 394 N CA 0.735 53.826 53.050 0.069 0.000 0.735 394 N CB -1.306 37.213 38.487 0.052 0.000 0.924 394 N HN 0.467 nan 8.380 nan 0.000 0.540 395 T N 0.313 114.933 114.554 0.110 0.000 2.888 395 T HA 0.525 4.875 4.350 0.001 0.000 0.284 395 T C -0.542 174.249 174.700 0.153 0.000 1.017 395 T CA -0.714 61.476 62.100 0.150 0.000 1.022 395 T CB 1.108 70.049 68.868 0.120 0.000 1.013 395 T HN 0.192 nan 8.240 nan 0.000 0.465 396 L N 5.861 127.209 121.223 0.208 0.000 2.315 396 L HA 0.525 4.866 4.340 0.001 0.000 0.283 396 L C -0.909 176.013 176.870 0.086 0.000 1.089 396 L CA 0.064 54.977 54.840 0.122 0.000 0.833 396 L CB 0.435 42.477 42.059 -0.028 0.000 1.170 396 L HN 0.374 nan 8.230 nan 0.000 0.442 397 V N 5.539 125.504 119.914 0.086 0.000 2.357 397 V HA 0.452 4.573 4.120 0.001 0.000 0.284 397 V C -0.095 176.106 176.094 0.179 0.000 1.018 397 V CA -0.678 61.694 62.300 0.121 0.000 0.841 397 V CB 1.245 33.110 31.823 0.071 0.000 0.991 397 V HN 0.732 nan 8.190 nan 0.000 0.437 398 E N 4.957 125.207 120.200 0.083 0.000 2.195 398 E HA 0.802 5.153 4.350 0.001 0.000 0.271 398 E C -0.691 175.818 176.600 -0.151 0.000 0.923 398 E CA -0.812 55.611 56.400 0.039 0.000 0.790 398 E CB 2.369 32.111 29.700 0.070 0.000 1.155 398 E HN 0.739 nan 8.360 nan 0.000 0.402 399 M N 0.598 120.026 119.600 -0.286 0.000 2.531 399 M HA 0.729 5.210 4.480 0.001 0.000 0.286 399 M C -1.921 174.343 176.300 -0.061 0.000 1.232 399 M CA -0.686 54.308 55.300 -0.510 0.000 0.877 399 M CB 1.294 33.080 32.600 -1.357 0.000 1.726 399 M HN 0.556 nan 8.290 nan 0.000 0.463 400 W N 0.921 122.040 121.300 -0.301 0.000 3.217 400 W HA 0.846 5.507 4.660 0.002 0.000 0.323 400 W C -1.787 174.704 176.519 -0.047 0.000 1.216 400 W CA -0.489 56.746 57.345 -0.182 0.000 1.194 400 W CB 0.917 30.277 29.460 -0.167 0.000 1.397 400 W HN 1.162 nan 8.180 nan 0.000 0.537 401 Q N 1.720 121.576 119.800 0.093 0.000 2.685 401 Q HA 0.803 5.144 4.340 0.001 0.000 0.301 401 Q C -1.354 174.744 176.000 0.164 0.000 0.924 401 Q CA -1.265 54.588 55.803 0.083 0.000 0.755 401 Q CB 1.591 30.363 28.738 0.057 0.000 1.470 401 Q HN 0.888 nan 8.270 nan 0.000 0.434 402 A N 1.033 123.934 122.820 0.135 0.000 2.257 402 A HA 0.588 4.909 4.320 0.001 0.000 0.289 402 A C -0.199 177.502 177.584 0.195 0.000 1.095 402 A CA -0.152 51.973 52.037 0.148 0.000 0.836 402 A CB 0.092 19.168 19.000 0.126 0.000 1.111 402 A HN 0.832 nan 8.150 nan 0.000 0.497 403 N N -0.253 118.530 118.700 0.139 0.000 2.332 403 N HA 0.351 5.092 4.740 0.001 0.000 0.282 403 N C 0.957 176.384 175.510 -0.138 0.000 1.288 403 N CA 0.278 53.282 53.050 -0.077 0.000 0.949 403 N CB -0.194 38.281 38.487 -0.020 0.000 1.108 403 N HN 0.608 nan 8.380 nan 0.000 0.542 404 A N -1.563 121.126 122.820 -0.219 0.000 2.070 404 A HA 0.059 4.380 4.320 0.001 0.000 0.220 404 A C 1.871 179.428 177.584 -0.044 0.000 1.159 404 A CA 1.624 53.571 52.037 -0.152 0.000 0.656 404 A CB -1.459 17.442 19.000 -0.165 0.000 0.800 404 A HN 0.805 nan 8.150 nan 0.000 0.453 405 G N -2.325 106.476 108.800 0.002 0.000 2.838 405 G HA2 0.367 4.328 3.960 0.001 0.000 0.210 405 G HA3 0.367 4.328 3.960 0.001 0.000 0.210 405 G C 1.100 176.143 174.900 0.238 0.000 1.153 405 G CA 0.521 45.671 45.100 0.083 0.000 0.778 405 G HN 1.611 nan 8.290 nan 0.000 0.539 406 G N -0.626 108.304 108.800 0.217 0.000 2.141 406 G HA2 -0.229 3.732 3.960 0.001 0.000 0.231 406 G HA3 -0.229 3.732 3.960 0.001 0.000 0.231 406 G C 0.316 175.381 174.900 0.275 0.000 0.984 406 G CA 0.197 45.504 45.100 0.345 0.000 0.660 406 G HN 0.678 nan 8.290 nan 0.000 0.525 407 R N 0.241 120.848 120.500 0.179 0.000 2.312 407 R HA 0.666 5.007 4.340 0.001 0.000 0.311 407 R C 0.300 176.621 176.300 0.035 0.000 1.004 407 R CA -0.113 56.047 56.100 0.100 0.000 0.902 407 R CB 0.508 30.843 30.300 0.058 0.000 1.073 407 R HN 0.443 nan 8.270 nan 0.000 0.457 408 C N 4.218 123.500 119.300 -0.030 0.000 2.370 408 C HA 0.522 4.983 4.460 0.001 0.000 0.354 408 C C 0.363 175.357 174.990 0.007 0.000 1.218 408 C CA -0.814 58.191 59.018 -0.022 0.000 2.154 408 C CB 0.544 28.230 27.740 -0.090 0.000 2.391 408 C HN 0.962 nan 8.230 nan 0.000 0.540 409 R N 3.636 124.134 120.500 -0.005 0.000 3.657 409 R HA 0.278 4.619 4.340 0.001 0.000 0.220 409 R C -0.433 175.889 176.300 0.036 0.000 1.548 409 R CA 0.097 56.179 56.100 -0.031 0.000 1.465 409 R CB -0.665 29.544 30.300 -0.152 0.000 1.330 409 R HN 0.868 nan 8.270 nan 0.000 0.707 410 H N 0.828 119.865 119.070 -0.055 0.000 2.996 410 H HA 0.144 4.701 4.556 0.002 0.000 0.368 410 H C -0.118 175.191 175.328 -0.031 0.000 1.185 410 H CA -0.601 55.419 56.048 -0.047 0.000 1.160 410 H CB 1.756 31.486 29.762 -0.053 0.000 1.820 410 H HN 0.150 nan 8.280 nan 0.000 0.547 411 K N 1.519 121.839 120.400 -0.133 0.000 2.147 411 K HA -0.027 4.293 4.320 0.001 0.000 0.205 411 K C 1.378 178.038 176.600 0.100 0.000 1.049 411 K CA 1.414 57.683 56.287 -0.030 0.000 0.936 411 K CB 0.027 32.461 32.500 -0.110 0.000 0.722 411 K HN 0.522 nan 8.250 nan 0.000 0.446 412 N N 0.496 119.374 118.700 0.297 0.000 2.494 412 N HA -0.088 4.653 4.740 0.001 0.000 0.182 412 N C -0.219 175.354 175.510 0.105 0.000 1.076 412 N CA 0.055 53.221 53.050 0.194 0.000 0.908 412 N CB 0.141 38.745 38.487 0.195 0.000 0.967 412 N HN 0.087 nan 8.380 nan 0.000 0.449 413 D N 1.014 121.475 120.400 0.101 0.000 2.393 413 D HA 0.083 4.724 4.640 0.001 0.000 0.232 413 D C 0.306 176.643 176.300 0.063 0.000 1.192 413 D CA -0.143 53.882 54.000 0.042 0.000 0.882 413 D CB 0.419 41.219 40.800 -0.000 0.000 1.038 413 D HN -0.069 nan 8.370 nan 0.000 0.499 414 R N 2.933 123.477 120.500 0.074 0.000 2.388 414 R HA 0.021 4.361 4.340 0.001 0.000 0.247 414 R C 0.003 176.373 176.300 0.117 0.000 0.931 414 R CA -0.555 55.590 56.100 0.075 0.000 1.082 414 R CB -0.955 29.381 30.300 0.061 0.000 1.135 414 R HN 0.434 nan 8.270 nan 0.000 0.525 415 Y N 2.760 123.052 120.300 -0.013 0.000 2.717 415 Y HA -0.106 4.445 4.550 0.002 0.000 0.330 415 Y C 1.621 177.530 175.900 0.014 0.000 1.217 415 Y CA -0.611 57.487 58.100 -0.003 0.000 1.506 415 Y CB 0.606 39.056 38.460 -0.018 0.000 1.268 415 Y HN 0.098 nan 8.280 nan 0.000 0.561 416 L N 3.422 124.498 121.223 -0.245 0.000 2.549 416 L HA 0.182 4.523 4.340 0.001 0.000 0.230 416 L C 0.959 177.581 176.870 -0.414 0.000 1.162 416 L CA 0.655 55.330 54.840 -0.276 0.000 0.834 416 L CB -0.882 41.101 42.059 -0.127 0.000 0.947 416 L HN 0.624 nan 8.230 nan 0.000 0.452 417 A N 2.315 124.653 122.820 -0.804 0.000 2.454 417 A HA 0.462 4.783 4.320 0.001 0.000 0.260 417 A C -1.987 175.457 177.584 -0.233 0.000 1.106 417 A CA -1.197 50.544 52.037 -0.494 0.000 0.780 417 A CB -0.458 18.232 19.000 -0.516 0.000 1.044 417 A HN 0.214 nan 8.150 nan 0.000 0.498 418 P HA 0.207 nan 4.420 nan 0.000 0.272 418 P C -0.381 176.901 177.300 -0.031 0.000 1.230 418 P CA -0.187 62.874 63.100 -0.065 0.000 0.788 418 P CB 0.622 32.295 31.700 -0.046 0.000 0.949 419 L N 1.116 122.334 121.223 -0.009 0.000 2.436 419 L HA 0.200 4.541 4.340 0.001 0.000 0.265 419 L C 1.078 177.964 176.870 0.027 0.000 1.168 419 L CA 0.063 54.910 54.840 0.012 0.000 0.815 419 L CB 0.036 42.105 42.059 0.017 0.000 1.109 419 L HN 0.364 nan 8.230 nan 0.000 0.462 420 D N 3.541 123.970 120.400 0.049 0.000 2.373 420 D HA 0.177 4.818 4.640 0.001 0.000 0.227 420 D C -1.586 174.787 176.300 0.121 0.000 1.091 420 D CA -1.969 52.076 54.000 0.074 0.000 0.840 420 D CB 1.759 42.608 40.800 0.081 0.000 1.060 420 D HN 0.223 nan 8.370 nan 0.000 0.502 421 P HA -0.111 nan 4.420 nan 0.000 0.223 421 P C 0.029 177.532 177.300 0.338 0.000 1.144 421 P CA 0.925 64.150 63.100 0.208 0.000 0.783 421 P CB 0.367 32.144 31.700 0.129 0.000 0.771 422 N N -2.096 116.782 118.700 0.295 0.000 2.204 422 N HA 0.180 4.921 4.740 0.001 0.000 0.219 422 N C -0.563 175.208 175.510 0.434 0.000 1.151 422 N CA -0.289 52.978 53.050 0.361 0.000 0.867 422 N CB 0.143 38.753 38.487 0.205 0.000 1.043 422 N HN 0.081 nan 8.380 nan 0.000 0.516 423 F N -0.508 119.478 119.950 0.060 0.000 2.518 423 F HA 0.536 5.064 4.527 0.001 0.000 0.323 423 F C 0.981 176.404 175.800 -0.629 0.000 1.129 423 F CA -0.854 57.056 58.000 -0.150 0.000 0.920 423 F CB 1.552 40.494 39.000 -0.097 0.000 1.160 423 F HN -0.076 nan 8.300 nan 0.000 0.440 424 G N 1.797 109.870 108.800 -1.211 0.000 2.556 424 G HA2 0.342 4.303 3.960 0.001 0.000 0.209 424 G HA3 0.342 4.303 3.960 0.001 0.000 0.209 424 G C 0.989 175.339 174.900 -0.917 0.000 1.159 424 G CA 0.259 44.631 45.100 -1.213 0.000 0.828 424 G HN 1.592 nan 8.290 nan 0.000 0.553 425 G N -1.070 106.966 108.800 -1.275 0.000 2.142 425 G HA2 -0.074 3.887 3.960 0.001 0.000 0.225 425 G HA3 -0.074 3.887 3.960 0.001 0.000 0.225 425 G C -0.186 174.530 174.900 -0.307 0.000 1.015 425 G CA 0.064 44.681 45.100 -0.804 0.000 0.716 425 G HN 1.050 nan 8.290 nan 0.000 0.508 426 V N -0.419 119.329 119.914 -0.276 0.000 2.588 426 V HA 0.946 5.067 4.120 0.001 0.000 0.304 426 V C 0.588 176.635 176.094 -0.078 0.000 1.042 426 V CA -0.065 62.168 62.300 -0.113 0.000 0.877 426 V CB 1.802 33.575 31.823 -0.083 0.000 0.996 426 V HN 1.200 nan 8.190 nan 0.000 0.425 427 G N 3.851 112.611 108.800 -0.067 0.000 2.696 427 G HA2 0.845 4.806 3.960 0.001 0.000 0.295 427 G HA3 0.845 4.806 3.960 0.001 0.000 0.295 427 G C -1.216 173.759 174.900 0.126 0.000 1.398 427 G CA -0.894 44.222 45.100 0.027 0.000 0.920 427 G HN 0.884 nan 8.290 nan 0.000 0.492 431 T N -0.120 114.426 114.554 -0.014 0.000 2.932 431 T HA 0.429 4.779 4.350 0.001 0.000 0.312 431 T C 0.238 174.952 174.700 0.022 0.000 1.071 431 T CA 0.094 62.218 62.100 0.039 0.000 1.128 431 T CB 0.447 69.369 68.868 0.089 0.000 0.984 431 T HN 0.671 nan 8.240 nan 0.000 0.549 432 D N 1.430 121.856 120.400 0.043 0.000 2.440 432 D HA 0.215 4.856 4.640 0.001 0.000 0.269 432 D C 1.383 177.718 176.300 0.058 0.000 1.249 432 D CA -0.726 53.297 54.000 0.040 0.000 1.055 432 D CB -0.286 40.540 40.800 0.042 0.000 1.104 432 D HN 0.387 nan 8.370 nan 0.000 0.561 433 S N -1.217 114.516 115.700 0.054 0.000 2.419 433 S HA -0.135 4.336 4.470 0.001 0.000 0.235 433 S C 0.885 175.524 174.600 0.065 0.000 1.019 433 S CA 1.156 59.386 58.200 0.051 0.000 0.982 433 S CB -0.294 62.932 63.200 0.043 0.000 0.789 433 S HN 0.468 nan 8.310 nan 0.000 0.490 434 D N -0.261 120.205 120.400 0.110 0.000 2.340 434 D HA 0.247 4.888 4.640 0.001 0.000 0.217 434 D C 1.315 177.618 176.300 0.005 0.000 1.081 434 D CA 0.511 54.587 54.000 0.128 0.000 0.842 434 D CB 0.497 41.476 40.800 0.297 0.000 0.934 434 D HN 0.464 nan 8.370 nan 0.000 0.511 435 G N 0.826 109.632 108.800 0.009 0.000 2.143 435 G HA2 -0.298 3.662 3.960 0.001 0.000 0.249 435 G HA3 -0.298 3.662 3.960 0.001 0.000 0.249 435 G C -0.015 174.827 174.900 -0.098 0.000 0.981 435 G CA -0.158 44.904 45.100 -0.062 0.000 0.665 435 G HN 0.320 nan 8.290 nan 0.000 0.528 436 Y N 0.189 120.505 120.300 0.027 0.000 2.304 436 Y HA 0.570 5.120 4.550 0.001 0.000 0.328 436 Y C 0.707 176.612 175.900 0.009 0.000 1.123 436 Y CA -0.325 57.767 58.100 -0.012 0.000 1.218 436 Y CB 0.722 39.142 38.460 -0.067 0.000 1.207 436 Y HN 0.410 nan 8.280 nan 0.000 0.495 437 Y N -0.449 119.915 120.300 0.107 0.000 2.570 437 Y HA 0.833 5.383 4.550 0.001 0.000 0.345 437 Y C -0.922 174.947 175.900 -0.052 0.000 1.014 437 Y CA -1.566 56.504 58.100 -0.051 0.000 1.063 437 Y CB 1.766 40.197 38.460 -0.047 0.000 1.272 437 Y HN 0.443 nan 8.280 nan 0.000 0.477 438 S N 1.842 117.428 115.700 -0.189 0.000 2.566 438 S HA 0.750 5.221 4.470 0.001 0.000 0.273 438 S C -1.773 172.725 174.600 -0.170 0.000 1.157 438 S CA -0.693 57.424 58.200 -0.137 0.000 0.938 438 S CB 0.614 63.774 63.200 -0.067 0.000 1.087 438 S HN 0.643 nan 8.310 nan 0.000 0.474 439 F N 1.214 121.357 119.950 0.322 0.000 2.563 439 F HA 0.659 5.187 4.527 0.001 0.000 0.316 439 F C 0.445 176.392 175.800 0.245 0.000 1.076 439 F CA -0.858 57.327 58.000 0.308 0.000 0.921 439 F CB 2.256 41.442 39.000 0.309 0.000 1.209 439 F HN 0.598 nan 8.300 nan 0.000 0.462 440 R N 1.788 122.537 120.500 0.414 0.000 2.393 440 R HA 0.659 4.999 4.340 0.001 0.000 0.315 440 R C -1.005 175.457 176.300 0.270 0.000 0.952 440 R CA -0.043 56.222 56.100 0.275 0.000 0.842 440 R CB 1.848 32.259 30.300 0.184 0.000 1.163 440 R HN 0.867 nan 8.270 nan 0.000 0.450 441 T N 3.064 117.767 114.554 0.248 0.000 2.648 441 T HA 0.490 4.841 4.350 0.001 0.000 0.304 441 T C -1.381 173.399 174.700 0.135 0.000 1.312 441 T CA -0.669 61.582 62.100 0.252 0.000 1.023 441 T CB 0.790 69.825 68.868 0.277 0.000 1.612 441 T HN 0.524 nan 8.240 nan 0.000 0.487 442 I N 0.038 120.622 120.570 0.023 0.000 2.562 442 I HA 0.699 4.870 4.170 0.001 0.000 0.301 442 I C -0.186 175.840 176.117 -0.153 0.000 1.003 442 I CA -1.104 60.111 61.300 -0.141 0.000 1.127 442 I CB 1.406 39.191 38.000 -0.358 0.000 1.304 442 I HN 0.542 nan 8.210 nan 0.000 0.446 443 K N 6.419 126.701 120.400 -0.197 0.000 2.436 443 K HA 0.268 4.589 4.320 0.001 0.000 0.282 443 K C -2.214 174.200 176.600 -0.310 0.000 1.044 443 K CA -1.214 54.859 56.287 -0.357 0.000 1.028 443 K CB 0.412 32.611 32.500 -0.501 0.000 0.919 443 K HN 0.501 nan 8.250 nan 0.000 0.474 444 P HA 0.102 nan 4.420 nan 0.000 0.274 444 P C -0.306 176.914 177.300 -0.133 0.000 1.237 444 P CA -0.419 62.597 63.100 -0.140 0.000 0.793 444 P CB 1.115 32.775 31.700 -0.066 0.000 0.977 445 G N 1.341 110.119 108.800 -0.036 0.000 2.462 445 G HA2 0.554 4.515 3.960 0.001 0.000 0.319 445 G HA3 0.554 4.515 3.960 0.001 0.000 0.319 445 G C -2.774 172.195 174.900 0.115 0.000 1.171 445 G CA -1.671 43.445 45.100 0.027 0.000 0.920 445 G HN 0.291 nan 8.290 nan 0.000 0.499 446 P HA 0.317 nan 4.420 nan 0.000 0.274 446 P C -1.284 176.239 177.300 0.372 0.000 1.237 446 P CA 0.004 63.227 63.100 0.204 0.000 0.793 446 P CB 0.509 32.355 31.700 0.244 0.000 0.977 447 Y N -1.060 119.349 120.300 0.183 0.000 2.504 447 Y HA 0.719 5.270 4.550 0.002 0.000 0.344 447 Y C -3.068 172.613 175.900 -0.365 0.000 1.023 447 Y CA -3.466 54.561 58.100 -0.121 0.000 1.020 447 Y CB 0.672 39.045 38.460 -0.146 0.000 1.282 447 Y HN 0.206 nan 8.280 nan 0.000 0.454 448 P HA 0.272 nan 4.420 nan 0.000 0.278 448 P C -1.184 176.043 177.300 -0.120 0.000 1.258 448 P CA 0.052 62.600 63.100 -0.921 0.000 0.811 448 P CB 1.590 32.355 31.700 -1.558 0.000 1.063 449 W N -0.147 120.929 121.300 -0.373 0.000 3.248 449 W HA 0.385 5.045 4.660 0.001 0.000 0.311 449 W C -1.042 175.397 176.519 -0.132 0.000 1.258 449 W CA -1.160 56.095 57.345 -0.151 0.000 1.191 449 W CB 0.359 29.814 29.460 -0.009 0.000 1.389 449 W HN 0.225 nan 8.180 nan 0.000 0.561 450 R N 2.650 123.107 120.500 -0.071 0.000 3.268 450 R HA 0.090 4.431 4.340 0.001 0.000 0.217 450 R C -0.002 176.101 176.300 -0.328 0.000 1.568 450 R CA 0.138 56.122 56.100 -0.195 0.000 1.322 450 R CB -0.117 30.141 30.300 -0.070 0.000 1.280 450 R HN 0.503 nan 8.270 nan 0.000 0.667 451 N N 0.652 118.942 118.700 -0.684 0.000 2.871 451 N HA 0.120 4.861 4.740 0.001 0.000 0.204 451 N C 0.599 175.844 175.510 -0.441 0.000 1.233 451 N CA 0.329 52.947 53.050 -0.721 0.000 1.124 451 N CB 0.162 37.740 38.487 -1.515 0.000 1.414 451 N HN 0.328 nan 8.380 nan 0.000 0.511 452 G N -0.426 108.105 108.800 -0.450 0.000 2.580 452 G HA2 0.319 4.280 3.960 0.001 0.000 0.278 452 G HA3 0.319 4.280 3.960 0.001 0.000 0.278 452 G C -1.826 172.941 174.900 -0.222 0.000 1.212 452 G CA -0.779 44.173 45.100 -0.248 0.000 0.939 452 G HN 0.320 nan 8.290 nan 0.000 0.513 453 P HA -0.015 nan 4.420 nan 0.000 0.226 453 P C 0.527 177.787 177.300 -0.066 0.000 1.153 453 P CA 1.001 64.046 63.100 -0.092 0.000 0.777 453 P CB 0.378 32.049 31.700 -0.048 0.000 0.794 454 N N -0.255 118.417 118.700 -0.046 0.000 2.646 454 N HA 0.078 4.819 4.740 0.001 0.000 0.303 454 N C -1.443 174.126 175.510 0.099 0.000 1.921 454 N CA -0.173 52.917 53.050 0.066 0.000 0.872 454 N CB -0.234 38.334 38.487 0.134 0.000 1.327 454 N HN -0.248 nan 8.380 nan 0.000 0.492 455 D N 0.227 120.555 120.400 -0.120 0.000 2.198 455 D HA 0.324 4.965 4.640 0.001 0.000 0.245 455 D C -0.654 175.623 176.300 -0.038 0.000 1.079 455 D CA 0.187 54.135 54.000 -0.086 0.000 0.854 455 D CB 0.665 41.203 40.800 -0.437 0.000 1.148 455 D HN 0.215 nan 8.370 nan 0.000 0.456 456 W N 2.249 123.664 121.300 0.192 0.000 2.683 456 W HA 0.330 4.991 4.660 0.001 0.000 0.329 456 W C 0.306 176.890 176.519 0.108 0.000 1.037 456 W CA -0.885 56.564 57.345 0.174 0.000 1.232 456 W CB 1.140 30.634 29.460 0.057 0.000 1.390 456 W HN -0.097 nan 8.180 nan 0.000 0.465 457 R N 2.968 123.510 120.500 0.070 0.000 2.490 457 R HA 0.318 4.659 4.340 0.001 0.000 0.280 457 R C -2.156 174.111 176.300 -0.055 0.000 1.077 457 R CA -2.105 53.846 56.100 -0.248 0.000 1.065 457 R CB -0.082 29.735 30.300 -0.805 0.000 1.003 457 R HN 0.133 nan 8.270 nan 0.000 0.470 458 P HA 0.097 nan 4.420 nan 0.000 0.275 458 P C -0.870 176.550 177.300 0.200 0.000 1.266 458 P CA -0.355 62.786 63.100 0.069 0.000 0.793 458 P CB 0.506 32.201 31.700 -0.007 0.000 1.074 459 A N 1.693 124.624 122.820 0.186 0.000 2.492 459 A HA 0.367 4.688 4.320 0.001 0.000 0.254 459 A C 0.124 177.904 177.584 0.326 0.000 1.091 459 A CA 0.465 52.599 52.037 0.161 0.000 0.768 459 A CB -0.873 18.153 19.000 0.044 0.000 1.028 459 A HN 0.725 nan 8.150 nan 0.000 0.498 460 H N 0.260 119.365 119.070 0.057 0.000 3.037 460 H HA 0.654 5.210 4.556 0.001 0.000 0.355 460 H C -1.915 173.280 175.328 -0.221 0.000 1.263 460 H CA -1.182 54.755 56.048 -0.185 0.000 1.129 460 H CB 1.047 30.522 29.762 -0.478 0.000 1.861 460 H HN 0.425 nan 8.280 nan 0.000 0.546 461 I N 2.718 123.115 120.570 -0.289 0.000 2.436 461 I HA 0.187 4.357 4.170 0.001 0.000 0.289 461 I C -0.035 175.862 176.117 -0.367 0.000 1.010 461 I CA -0.683 60.461 61.300 -0.259 0.000 1.098 461 I CB 1.663 39.608 38.000 -0.092 0.000 1.266 461 I HN 0.459 nan 8.210 nan 0.000 0.434 462 H N 5.837 124.550 119.070 -0.594 0.000 2.610 462 H HA 0.333 4.890 4.556 0.002 0.000 0.336 462 H C -1.096 173.724 175.328 -0.847 0.000 1.087 462 H CA 0.113 55.632 56.048 -0.881 0.000 1.405 462 H CB 1.283 29.948 29.762 -1.830 0.000 1.460 462 H HN 0.299 nan 8.280 nan 0.000 0.538 463 F N 0.216 119.882 119.950 -0.473 0.000 2.522 463 F HA 0.445 4.974 4.527 0.002 0.000 0.324 463 F C 0.610 176.401 175.800 -0.015 0.000 1.077 463 F CA -0.593 57.285 58.000 -0.203 0.000 0.944 463 F CB 2.368 41.328 39.000 -0.067 0.000 1.175 463 F HN 0.565 nan 8.300 nan 0.000 0.468 464 G N 3.577 112.518 108.800 0.235 0.000 2.760 464 G HA2 0.644 4.605 3.960 0.001 0.000 0.285 464 G HA3 0.644 4.605 3.960 0.001 0.000 0.285 464 G C -1.753 173.264 174.900 0.195 0.000 1.496 464 G CA -0.387 44.874 45.100 0.269 0.000 1.026 464 G HN 0.390 nan 8.290 nan 0.000 0.536 465 I N 1.941 122.617 120.570 0.176 0.000 2.406 465 I HA 0.293 4.464 4.170 0.001 0.000 0.290 465 I C 1.362 177.550 176.117 0.119 0.000 0.999 465 I CA -0.610 60.773 61.300 0.137 0.000 1.124 465 I CB 2.153 40.223 38.000 0.117 0.000 1.289 465 I HN 0.518 nan 8.210 nan 0.000 0.441 466 S N 3.900 119.680 115.700 0.133 0.000 2.356 466 S HA 0.400 4.871 4.470 0.001 0.000 0.219 466 S C 1.164 175.827 174.600 0.104 0.000 1.036 466 S CA 0.416 58.711 58.200 0.158 0.000 0.965 466 S CB -0.684 62.697 63.200 0.302 0.000 0.864 466 S HN 1.359 nan 8.310 nan 0.000 0.471 467 G N 1.768 110.632 108.800 0.107 0.000 2.741 467 G HA2 -0.133 3.828 3.960 0.001 0.000 0.222 467 G HA3 -0.133 3.828 3.960 0.001 0.000 0.222 467 G C -2.182 172.757 174.900 0.067 0.000 1.364 467 G CA -0.295 44.847 45.100 0.071 0.000 0.866 467 G HN 0.336 nan 8.290 nan 0.000 0.555 468 P HA 0.109 nan 4.420 nan 0.000 0.221 468 P C 1.021 178.340 177.300 0.031 0.000 1.150 468 P CA 2.008 65.168 63.100 0.101 0.000 0.800 468 P CB 0.067 31.916 31.700 0.250 0.000 0.787 469 S N -1.727 113.899 115.700 -0.124 0.000 2.720 469 S HA 0.367 4.838 4.470 0.001 0.000 0.287 469 S C 0.858 175.347 174.600 -0.184 0.000 1.168 469 S CA -0.781 57.302 58.200 -0.195 0.000 0.832 469 S CB 0.475 63.433 63.200 -0.404 0.000 1.166 469 S HN 0.021 nan 8.310 nan 0.000 0.493 470 I N -1.555 118.933 120.570 -0.136 0.000 2.928 470 I HA 0.296 4.466 4.170 0.001 0.000 0.266 470 I C 1.992 178.030 176.117 -0.132 0.000 1.234 470 I CA 0.836 62.084 61.300 -0.086 0.000 1.483 470 I CB -0.523 37.453 38.000 -0.040 0.000 1.097 470 I HN 0.641 nan 8.210 nan 0.000 0.455 471 A N 1.901 124.571 122.820 -0.250 0.000 1.970 471 A HA -0.088 4.233 4.320 0.001 0.000 0.216 471 A C 2.401 179.812 177.584 -0.289 0.000 1.170 471 A CA 1.859 53.732 52.037 -0.273 0.000 0.645 471 A CB -1.040 17.739 19.000 -0.369 0.000 0.816 471 A HN 0.606 nan 8.150 nan 0.000 0.447 472 T N -2.526 111.803 114.554 -0.376 0.000 3.057 472 T HA 0.119 4.469 4.350 0.001 0.000 0.254 472 T C 0.895 175.550 174.700 -0.075 0.000 1.094 472 T CA 0.476 62.444 62.100 -0.219 0.000 1.088 472 T CB -0.333 68.400 68.868 -0.225 0.000 0.934 472 T HN 0.259 nan 8.240 nan 0.000 0.497 473 K N 1.667 122.030 120.400 -0.061 0.000 2.504 473 K HA 0.248 4.569 4.320 0.001 0.000 0.278 473 K C -0.845 175.775 176.600 0.034 0.000 1.025 473 K CA -0.163 56.132 56.287 0.012 0.000 1.093 473 K CB -0.294 32.219 32.500 0.021 0.000 0.873 473 K HN 0.376 nan 8.250 nan 0.000 0.483 474 L N 5.660 126.928 121.223 0.075 0.000 2.422 474 L HA 0.578 4.919 4.340 0.001 0.000 0.264 474 L C -1.436 175.518 176.870 0.140 0.000 0.984 474 L CA -0.534 54.367 54.840 0.102 0.000 0.819 474 L CB 1.654 43.782 42.059 0.115 0.000 1.330 474 L HN 0.739 nan 8.230 nan 0.000 0.410 475 I N 3.452 124.112 120.570 0.150 0.000 2.436 475 I HA 0.519 4.690 4.170 0.001 0.000 0.289 475 I C -0.336 175.869 176.117 0.147 0.000 1.010 475 I CA -0.170 61.241 61.300 0.185 0.000 1.098 475 I CB 2.073 40.213 38.000 0.233 0.000 1.266 475 I HN 0.660 nan 8.210 nan 0.000 0.434 476 T N 4.844 119.471 114.554 0.123 0.000 2.696 476 T HA 0.495 4.846 4.350 0.001 0.000 0.291 476 T C -1.509 173.136 174.700 -0.092 0.000 1.095 476 T CA -0.422 61.706 62.100 0.047 0.000 1.026 476 T CB 2.003 70.923 68.868 0.087 0.000 1.390 476 T HN 0.581 nan 8.240 nan 0.000 0.513 477 Q N 1.197 120.832 119.800 -0.275 0.000 2.323 477 Q HA 0.553 4.894 4.340 0.001 0.000 0.271 477 Q C -1.268 174.164 176.000 -0.947 0.000 1.048 477 Q CA -0.634 54.787 55.803 -0.636 0.000 0.792 477 Q CB 2.815 31.044 28.738 -0.849 0.000 1.280 477 Q HN 0.615 nan 8.270 nan 0.000 0.441 478 L N 2.627 123.208 121.223 -1.069 0.000 2.334 478 L HA 0.514 4.855 4.340 0.001 0.000 0.277 478 L C -1.567 174.506 176.870 -1.329 0.000 1.075 478 L CA -0.336 53.659 54.840 -1.409 0.000 0.804 478 L CB 0.529 41.678 42.059 -1.517 0.000 1.174 478 L HN 0.641 nan 8.230 nan 0.000 0.438 479 Y N 2.918 122.798 120.300 -0.700 0.000 2.598 479 Y HA 0.505 5.056 4.550 0.002 0.000 0.340 479 Y C -0.728 174.796 175.900 -0.628 0.000 1.038 479 Y CA -0.650 57.156 58.100 -0.490 0.000 1.100 479 Y CB 1.834 40.135 38.460 -0.264 0.000 1.281 479 Y HN 0.367 nan 8.280 nan 0.000 0.488 480 F N 0.360 120.286 119.950 -0.040 0.000 2.450 480 F HA 0.268 4.795 4.527 0.001 0.000 0.332 480 F C 0.350 176.164 175.800 0.023 0.000 1.093 480 F CA -1.111 56.815 58.000 -0.124 0.000 1.003 480 F CB 1.206 40.020 39.000 -0.310 0.000 1.151 480 F HN 0.407 nan 8.300 nan 0.000 0.474 481 E N 1.375 121.765 120.200 0.316 0.000 2.652 481 E HA 0.173 4.524 4.350 0.001 0.000 0.255 481 E C 1.127 177.840 176.600 0.188 0.000 0.952 481 E CA 1.174 57.723 56.400 0.248 0.000 0.947 481 E CB 0.151 30.025 29.700 0.290 0.000 0.912 481 E HN 0.931 nan 8.360 nan 0.000 0.489 482 G N 4.230 113.096 108.800 0.111 0.000 2.184 482 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 482 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 482 G C 0.126 175.056 174.900 0.049 0.000 0.975 482 G CA 0.253 45.395 45.100 0.070 0.000 0.642 482 G HN 0.719 nan 8.290 nan 0.000 0.536 483 D N 1.551 121.988 120.400 0.063 0.000 2.426 483 D HA 0.208 4.849 4.640 0.001 0.000 0.261 483 D C 0.112 176.408 176.300 -0.005 0.000 1.245 483 D CA -0.955 53.066 54.000 0.035 0.000 0.917 483 D CB 1.124 41.966 40.800 0.069 0.000 1.123 483 D HN 0.268 nan 8.370 nan 0.000 0.508 484 P HA -0.083 nan 4.420 nan 0.000 0.234 484 P C 1.490 178.763 177.300 -0.044 0.000 1.167 484 P CA 0.452 63.532 63.100 -0.032 0.000 0.763 484 P CB 0.355 32.035 31.700 -0.034 0.000 0.835 485 L N -1.121 120.076 121.223 -0.044 0.000 2.418 485 L HA 0.039 4.380 4.340 0.001 0.000 0.218 485 L C 2.546 179.361 176.870 -0.093 0.000 1.125 485 L CA 0.295 55.110 54.840 -0.042 0.000 0.835 485 L CB -0.496 41.559 42.059 -0.008 0.000 0.953 485 L HN -0.148 nan 8.230 nan 0.000 0.454 486 I N 0.735 121.223 120.570 -0.137 0.000 2.163 486 I HA -0.216 3.955 4.170 0.001 0.000 0.243 486 I C -0.453 175.539 176.117 -0.209 0.000 1.085 486 I CA 1.440 62.590 61.300 -0.251 0.000 1.347 486 I CB -1.248 36.602 38.000 -0.250 0.000 1.044 486 I HN 0.228 nan 8.210 nan 0.000 0.408 487 P HA -0.018 nan 4.420 nan 0.000 0.237 487 P C 1.385 178.636 177.300 -0.081 0.000 1.178 487 P CA 1.139 64.177 63.100 -0.104 0.000 0.766 487 P CB 0.073 31.730 31.700 -0.072 0.000 0.876 488 M N -2.554 117.004 119.600 -0.070 0.000 2.414 488 M HA 0.084 4.564 4.480 0.001 0.000 0.251 488 M C 0.611 176.902 176.300 -0.015 0.000 1.116 488 M CA -0.076 55.206 55.300 -0.031 0.000 1.056 488 M CB 0.136 32.733 32.600 -0.005 0.000 1.388 488 M HN -0.099 nan 8.290 nan 0.000 0.487 489 C N 2.630 121.896 119.300 -0.057 0.000 2.585 489 C HA 0.182 4.643 4.460 0.001 0.000 0.406 489 C C -1.155 173.817 174.990 -0.030 0.000 1.312 489 C CA -1.347 57.651 59.018 -0.033 0.000 1.924 489 C CB 0.512 28.156 27.740 -0.161 0.000 2.578 489 C HN 0.249 nan 8.230 nan 0.000 0.580 490 P HA -0.044 nan 4.420 nan 0.000 0.218 490 P C 1.350 178.646 177.300 -0.006 0.000 1.149 490 P CA 1.465 64.612 63.100 0.079 0.000 0.817 490 P CB 0.065 31.882 31.700 0.195 0.000 0.785 491 I N -1.598 118.881 120.570 -0.152 0.000 2.439 491 I HA -0.142 4.028 4.170 0.001 0.000 0.251 491 I C 1.986 177.972 176.117 -0.217 0.000 1.139 491 I CA 1.042 62.135 61.300 -0.344 0.000 1.438 491 I CB -0.393 37.239 38.000 -0.615 0.000 1.085 491 I HN -0.169 nan 8.210 nan 0.000 0.427 492 V N 0.722 120.489 119.914 -0.245 0.000 2.379 492 V HA -0.197 3.924 4.120 0.001 0.000 0.245 492 V C 2.093 178.082 176.094 -0.175 0.000 1.044 492 V CA 1.550 63.686 62.300 -0.274 0.000 1.036 492 V CB -0.582 30.966 31.823 -0.459 0.000 0.664 492 V HN 0.339 nan 8.190 nan 0.000 0.453 493 K N 1.000 121.323 120.400 -0.129 0.000 2.555 493 K HA -0.053 4.268 4.320 0.001 0.000 0.193 493 K C 2.127 178.699 176.600 -0.046 0.000 1.032 493 K CA 1.071 57.308 56.287 -0.082 0.000 1.004 493 K CB -0.169 32.299 32.500 -0.054 0.000 0.804 493 K HN 0.646 nan 8.250 nan 0.000 0.496 494 S N 0.472 116.151 115.700 -0.034 0.000 2.481 494 S HA -0.030 4.441 4.470 0.001 0.000 0.231 494 S C 0.845 175.437 174.600 -0.013 0.000 0.996 494 S CA 0.271 58.481 58.200 0.016 0.000 0.942 494 S CB -0.301 62.937 63.200 0.062 0.000 0.768 494 S HN 0.134 nan 8.310 nan 0.000 0.520 495 I N 1.845 122.375 120.570 -0.068 0.000 2.312 495 I HA 0.371 4.542 4.170 0.001 0.000 0.291 495 I C 1.364 177.407 176.117 -0.124 0.000 1.031 495 I CA -0.373 60.854 61.300 -0.121 0.000 1.293 495 I CB 1.344 39.227 38.000 -0.196 0.000 1.403 495 I HN 0.187 nan 8.210 nan 0.000 0.484 496 A N 5.337 128.096 122.820 -0.101 0.000 1.872 496 A HA -0.134 4.186 4.320 0.001 0.000 0.214 496 A C 1.166 178.686 177.584 -0.106 0.000 1.187 496 A CA 0.909 52.900 52.037 -0.076 0.000 0.614 496 A CB -0.465 18.516 19.000 -0.031 0.000 0.826 496 A HN 0.800 nan 8.150 nan 0.000 0.442 497 N N 0.638 119.237 118.700 -0.169 0.000 2.442 497 N HA 0.170 4.911 4.740 0.001 0.000 0.265 497 N C -1.697 173.663 175.510 -0.251 0.000 1.138 497 N CA -1.317 51.616 53.050 -0.195 0.000 0.956 497 N CB 1.244 39.572 38.487 -0.266 0.000 1.067 497 N HN 0.111 nan 8.380 nan 0.000 0.474 498 P HA -0.103 nan 4.420 nan 0.000 0.223 498 P C 0.013 177.231 177.300 -0.137 0.000 1.151 498 P CA 1.173 64.193 63.100 -0.133 0.000 0.787 498 P CB 0.294 31.949 31.700 -0.075 0.000 0.788 499 E N 0.029 120.151 120.200 -0.130 0.000 2.358 499 E HA 0.022 4.372 4.350 0.001 0.000 0.195 499 E C 2.091 178.585 176.600 -0.176 0.000 1.010 499 E CA 0.680 57.052 56.400 -0.047 0.000 0.856 499 E CB -0.268 29.506 29.700 0.124 0.000 0.795 499 E HN 0.221 nan 8.360 nan 0.000 0.504 500 A N 0.658 123.111 122.820 -0.611 0.000 1.975 500 A HA -0.034 4.287 4.320 0.001 0.000 0.215 500 A C 2.338 179.666 177.584 -0.425 0.000 1.170 500 A CA 0.455 51.912 52.037 -0.966 0.000 0.656 500 A CB -0.143 17.846 19.000 -1.685 0.000 0.821 500 A HN 0.101 nan 8.150 nan 0.000 0.449 501 V N 0.157 119.894 119.914 -0.294 0.000 2.515 501 V HA -0.216 3.905 4.120 0.001 0.000 0.250 501 V C 2.586 178.639 176.094 -0.069 0.000 1.058 501 V CA 1.746 63.948 62.300 -0.164 0.000 1.064 501 V CB -0.662 31.062 31.823 -0.165 0.000 0.675 501 V HN 0.509 nan 8.190 nan 0.000 0.461 502 Q N -0.129 119.637 119.800 -0.056 0.000 2.170 502 Q HA -0.226 4.115 4.340 0.001 0.000 0.203 502 Q C 2.216 178.250 176.000 0.055 0.000 0.976 502 Q CA 1.424 57.233 55.803 0.009 0.000 0.858 502 Q CB -0.340 28.409 28.738 0.019 0.000 0.907 502 Q HN 0.681 nan 8.270 nan 0.000 0.433 503 Q N -0.241 119.594 119.800 0.058 0.000 2.364 503 Q HA -0.005 4.336 4.340 0.001 0.000 0.207 503 Q C 1.698 177.798 176.000 0.166 0.000 0.970 503 Q CA 0.495 56.355 55.803 0.094 0.000 0.888 503 Q CB 0.201 29.007 28.738 0.113 0.000 0.951 503 Q HN 0.366 nan 8.270 nan 0.000 0.469 504 L N 0.309 121.630 121.223 0.164 0.000 2.585 504 L HA 0.115 4.456 4.340 0.001 0.000 0.226 504 L C 0.245 177.181 176.870 0.109 0.000 1.113 504 L CA -0.223 54.747 54.840 0.218 0.000 0.876 504 L CB 0.410 42.574 42.059 0.175 0.000 1.072 504 L HN 0.107 nan 8.230 nan 0.000 0.468 505 I N 1.435 122.078 120.570 0.121 0.000 2.322 505 I HA 0.203 4.373 4.170 0.001 0.000 0.292 505 I C 0.800 176.970 176.117 0.089 0.000 1.060 505 I CA -0.291 61.048 61.300 0.064 0.000 1.309 505 I CB 0.584 38.630 38.000 0.075 0.000 1.415 505 I HN -0.086 nan 8.210 nan 0.000 0.492 506 A N 8.467 131.261 122.820 -0.044 0.000 2.450 506 A HA 0.344 4.665 4.320 0.001 0.000 0.255 506 A C 0.428 178.188 177.584 0.293 0.000 1.096 506 A CA -0.425 51.670 52.037 0.097 0.000 0.778 506 A CB 0.288 19.192 19.000 -0.160 0.000 1.031 506 A HN 0.615 nan 8.150 nan 0.000 0.494 507 K N 1.982 122.549 120.400 0.279 0.000 2.123 507 K HA 0.349 4.669 4.320 0.001 0.000 0.259 507 K C -0.685 175.967 176.600 0.086 0.000 0.960 507 K CA -0.885 55.526 56.287 0.205 0.000 0.872 507 K CB 1.829 34.396 32.500 0.111 0.000 1.079 507 K HN 0.566 nan 8.250 nan 0.000 0.440 508 L N 2.244 123.399 121.223 -0.114 0.000 2.513 508 L HA 0.010 4.351 4.340 0.001 0.000 0.272 508 L C -0.235 176.491 176.870 -0.239 0.000 1.187 508 L CA 0.743 55.289 54.840 -0.490 0.000 0.895 508 L CB 0.013 41.848 42.059 -0.373 0.000 1.147 508 L HN 0.475 nan 8.230 nan 0.000 0.483 509 D N 5.161 125.414 120.400 -0.245 0.000 2.464 509 D HA 0.175 4.815 4.640 0.001 0.000 0.243 509 D C 0.731 176.972 176.300 -0.098 0.000 1.104 509 D CA -0.351 53.585 54.000 -0.107 0.000 0.883 509 D CB 0.867 41.640 40.800 -0.044 0.000 1.050 509 D HN 0.488 nan 8.370 nan 0.000 0.524 510 M N 1.682 121.234 119.600 -0.080 0.000 2.394 510 M HA -0.041 4.440 4.480 0.001 0.000 0.264 510 M C 1.256 177.533 176.300 -0.037 0.000 1.073 510 M CA 0.599 55.864 55.300 -0.059 0.000 1.111 510 M CB -0.500 32.071 32.600 -0.048 0.000 1.401 510 M HN 0.358 nan 8.290 nan 0.000 0.448 511 N N 0.560 119.241 118.700 -0.033 0.000 2.309 511 N HA -0.130 4.611 4.740 0.001 0.000 0.182 511 N C 1.035 176.529 175.510 -0.025 0.000 1.018 511 N CA 0.998 54.033 53.050 -0.025 0.000 0.876 511 N CB -0.322 38.152 38.487 -0.022 0.000 0.972 511 N HN 0.353 nan 8.380 nan 0.000 0.434 512 N N 0.290 118.975 118.700 -0.024 0.000 2.236 512 N HA 0.160 4.901 4.740 0.001 0.000 0.196 512 N C -0.421 175.086 175.510 -0.006 0.000 1.114 512 N CA -0.182 52.858 53.050 -0.018 0.000 0.859 512 N CB 0.342 38.821 38.487 -0.013 0.000 0.982 512 N HN 0.143 nan 8.380 nan 0.000 0.493 513 A N 0.262 123.075 122.820 -0.011 0.000 2.425 513 A HA 0.299 4.619 4.320 0.001 0.000 0.249 513 A C -0.092 177.494 177.584 0.003 0.000 1.084 513 A CA -0.231 51.805 52.037 -0.001 0.000 0.781 513 A CB 0.124 19.114 19.000 -0.016 0.000 1.019 513 A HN 0.203 nan 8.150 nan 0.000 0.490 514 N N 2.429 121.137 118.700 0.015 0.000 2.420 514 N HA 0.373 5.114 4.740 0.001 0.000 0.249 514 N C -2.793 172.723 175.510 0.011 0.000 1.033 514 N CA -1.440 51.619 53.050 0.014 0.000 0.944 514 N CB 0.862 39.364 38.487 0.024 0.000 1.113 514 N HN 0.309 nan 8.380 nan 0.000 0.502 515 P HA 0.018 nan 4.420 nan 0.000 0.264 515 P C 0.286 177.590 177.300 0.006 0.000 1.183 515 P CA 0.123 63.224 63.100 0.003 0.000 0.763 515 P CB 0.404 32.104 31.700 0.000 0.000 0.807 516 M N -0.294 119.309 119.600 0.005 0.000 2.762 516 M HA -0.237 4.244 4.480 0.001 0.000 0.190 516 M C 0.241 176.546 176.300 0.009 0.000 0.586 516 M CA 1.283 56.587 55.300 0.006 0.000 0.620 516 M CB -2.249 30.354 32.600 0.005 0.000 2.269 516 M HN 0.498 nan 8.290 nan 0.000 0.563 517 D N -0.573 119.834 120.400 0.013 0.000 2.957 517 D HA 0.299 4.939 4.640 0.001 0.000 0.175 517 D C -0.038 176.277 176.300 0.024 0.000 1.502 517 D CA 1.501 55.512 54.000 0.019 0.000 1.524 517 D CB 0.695 41.508 40.800 0.022 0.000 1.300 517 D HN 0.558 nan 8.370 nan 0.000 0.241 518 C N 1.030 120.349 119.300 0.031 0.000 2.994 518 C HA 0.815 5.276 4.460 0.001 0.000 0.305 518 C C 0.176 175.193 174.990 0.045 0.000 1.251 518 C CA -1.235 57.809 59.018 0.045 0.000 1.478 518 C CB 0.421 28.200 27.740 0.064 0.000 1.922 518 C HN 0.388 nan 8.230 nan 0.000 0.472 519 L N 1.732 122.990 121.223 0.058 0.000 2.488 519 L HA 0.771 5.112 4.340 0.001 0.000 0.249 519 L C 0.661 177.577 176.870 0.075 0.000 1.151 519 L CA -0.044 54.822 54.840 0.043 0.000 0.806 519 L CB 1.102 43.190 42.059 0.048 0.000 1.261 519 L HN 1.079 nan 8.230 nan 0.000 0.484 520 A N 0.088 122.911 122.820 0.006 0.000 2.486 520 A HA 0.681 5.002 4.320 0.001 0.000 0.300 520 A C -1.919 175.620 177.584 -0.075 0.000 1.048 520 A CA -0.338 51.734 52.037 0.057 0.000 0.696 520 A CB 1.094 20.116 19.000 0.037 0.000 1.278 520 A HN 0.465 nan 8.150 nan 0.000 0.405 521 Y N 0.225 120.619 120.300 0.155 0.000 2.446 521 Y HA 0.687 5.237 4.550 0.001 0.000 0.345 521 Y C 0.344 176.330 175.900 0.143 0.000 0.984 521 Y CA -0.375 57.825 58.100 0.167 0.000 1.058 521 Y CB 2.215 40.823 38.460 0.246 0.000 1.220 521 Y HN 0.786 nan 8.280 nan 0.000 0.455 522 R N 3.023 123.667 120.500 0.240 0.000 2.295 522 R HA 0.535 4.876 4.340 0.001 0.000 0.324 522 R C -2.238 174.223 176.300 0.268 0.000 0.968 522 R CA -0.418 55.794 56.100 0.187 0.000 0.837 522 R CB 0.438 30.800 30.300 0.102 0.000 1.133 522 R HN 0.534 nan 8.270 nan 0.000 0.450 523 F N 4.468 124.449 119.950 0.051 0.000 2.577 523 F HA 0.412 4.940 4.527 0.001 0.000 0.344 523 F C -1.317 174.514 175.800 0.052 0.000 1.145 523 F CA -1.144 56.859 58.000 0.005 0.000 0.996 523 F CB 1.233 40.182 39.000 -0.086 0.000 1.248 523 F HN 0.547 nan 8.300 nan 0.000 0.447 524 D N 6.685 126.907 120.400 -0.296 0.000 2.225 524 D HA 0.394 5.035 4.640 0.001 0.000 0.248 524 D C -0.088 175.864 176.300 -0.580 0.000 1.096 524 D CA 0.238 54.058 54.000 -0.301 0.000 0.863 524 D CB 2.079 42.781 40.800 -0.163 0.000 1.156 524 D HN 0.420 nan 8.370 nan 0.000 0.450 525 I N 1.565 121.881 120.570 -0.422 0.000 2.377 525 I HA 0.227 4.398 4.170 0.001 0.000 0.293 525 I C -0.277 175.723 176.117 -0.194 0.000 0.987 525 I CA -0.867 60.191 61.300 -0.405 0.000 1.185 525 I CB 1.817 39.634 38.000 -0.306 0.000 1.341 525 I HN -0.070 nan 8.210 nan 0.000 0.455 526 V N 7.234 127.058 119.914 -0.149 0.000 2.378 526 V HA 0.435 4.556 4.120 0.001 0.000 0.288 526 V C 0.121 176.201 176.094 -0.024 0.000 1.016 526 V CA -0.531 61.724 62.300 -0.075 0.000 0.840 526 V CB 1.317 33.096 31.823 -0.073 0.000 0.994 526 V HN 0.502 nan 8.190 nan 0.000 0.431 527 L N 3.821 125.046 121.223 0.004 0.000 2.400 527 L HA 0.608 4.949 4.340 0.001 0.000 0.264 527 L C 0.711 177.619 176.870 0.062 0.000 1.061 527 L CA -1.035 53.831 54.840 0.043 0.000 0.799 527 L CB 1.084 43.175 42.059 0.053 0.000 1.240 527 L HN 0.535 nan 8.230 nan 0.000 0.461 528 R N 0.448 121.003 120.500 0.092 0.000 2.537 528 R HA 0.072 4.413 4.340 0.001 0.000 0.281 528 R C 0.289 176.712 176.300 0.206 0.000 0.988 528 R CA -0.019 56.159 56.100 0.130 0.000 1.077 528 R CB -0.040 30.359 30.300 0.165 0.000 0.932 528 R HN 0.791 nan 8.270 nan 0.000 0.409 529 G N 2.219 111.069 108.800 0.084 0.000 2.313 529 G HA2 -0.069 3.891 3.960 0.001 0.000 0.250 529 G HA3 -0.069 3.891 3.960 0.001 0.000 0.250 529 G C -0.484 174.594 174.900 0.297 0.000 1.281 529 G CA -0.287 44.868 45.100 0.093 0.000 0.917 529 G HN 0.570 nan 8.290 nan 0.000 0.501 530 Q N 1.378 121.360 119.800 0.304 0.000 2.271 530 Q HA 0.531 4.872 4.340 0.001 0.000 0.258 530 Q C 0.207 176.144 176.000 -0.105 0.000 0.936 530 Q CA -0.827 54.933 55.803 -0.072 0.000 0.909 530 Q CB 0.881 29.585 28.738 -0.056 0.000 1.253 530 Q HN 0.771 nan 8.270 nan 0.000 0.440 531 R N 0.176 120.514 120.500 -0.269 0.000 2.771 531 R HA 0.713 5.053 4.340 0.001 0.000 0.274 531 R C -1.087 175.020 176.300 -0.322 0.000 0.987 531 R CA -0.941 54.973 56.100 -0.310 0.000 0.908 531 R CB 0.718 30.859 30.300 -0.264 0.000 1.213 531 R HN 0.390 nan 8.270 nan 0.000 0.468 532 K N 0.604 120.837 120.400 -0.278 0.000 2.258 532 K HA 0.246 4.567 4.320 0.001 0.000 0.264 532 K C 0.300 176.725 176.600 -0.291 0.000 1.007 532 K CA 0.051 56.194 56.287 -0.239 0.000 0.941 532 K CB 0.109 32.503 32.500 -0.176 0.000 0.966 532 K HN 0.778 nan 8.250 nan 0.000 0.480 533 T N -0.034 114.380 114.554 -0.234 0.000 2.919 533 T HA 0.451 4.802 4.350 0.001 0.000 0.302 533 T C -0.005 174.583 174.700 -0.186 0.000 1.031 533 T CA 0.036 61.998 62.100 -0.230 0.000 1.127 533 T CB -0.032 68.760 68.868 -0.126 0.000 0.952 533 T HN 1.039 nan 8.240 nan 0.000 0.540 534 H N -0.114 118.900 119.070 -0.093 0.000 2.894 534 H HA 0.455 5.011 4.556 0.001 0.000 0.367 534 H C -0.249 175.054 175.328 -0.042 0.000 1.144 534 H CA -2.782 53.147 56.048 -0.199 0.000 1.180 534 H CB -0.065 29.576 29.762 -0.201 0.000 1.758 534 H HN 0.632 nan 8.280 nan 0.000 0.541 535 F N -1.028 119.012 119.950 0.151 0.000 3.097 535 F HA -0.252 4.276 4.527 0.001 0.000 0.278 535 F C 0.030 175.872 175.800 0.070 0.000 0.917 535 F CA 1.115 59.158 58.000 0.072 0.000 0.962 535 F CB -1.358 37.649 39.000 0.011 0.000 0.964 535 F HN 0.648 nan 8.300 nan 0.000 0.668 536 E N 1.125 121.424 120.200 0.164 0.000 2.229 536 E HA 0.193 4.544 4.350 0.001 0.000 0.283 536 E C 0.583 177.230 176.600 0.078 0.000 1.030 536 E CA -0.506 55.960 56.400 0.110 0.000 0.836 536 E CB 0.425 30.163 29.700 0.063 0.000 1.068 536 E HN 0.246 nan 8.360 nan 0.000 0.401 537 N N 1.586 120.330 118.700 0.073 0.000 2.754 537 N HA -0.210 4.531 4.740 0.001 0.000 0.248 537 N C -0.582 174.965 175.510 0.061 0.000 1.093 537 N CA 0.867 53.950 53.050 0.054 0.000 0.699 537 N CB -2.030 36.479 38.487 0.037 0.000 1.016 537 N HN 0.667 nan 8.380 nan 0.000 0.552 538 C N 0.000 119.355 119.300 0.091 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.085 59.018 0.112 0.000 1.963 538 C CB 0.000 27.784 27.740 0.073 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568