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 1ykp_1_B DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH 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 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 1.120 123.939 122.820 -0.002 0.000 2.477 302 A HA 0.575 4.896 4.320 0.002 0.000 0.246 302 A C 0.508 178.096 177.584 0.008 0.000 1.078 302 A CA 0.683 52.723 52.037 0.003 0.000 0.770 302 A CB 0.015 19.017 19.000 0.003 0.000 1.011 302 A HN 0.940 nan 8.150 nan 0.000 0.494 303 Q N 1.067 120.873 119.800 0.009 0.000 2.266 303 Q HA 0.492 4.833 4.340 0.002 0.000 0.261 303 Q C -0.482 175.526 176.000 0.013 0.000 0.985 303 Q CA -0.219 55.588 55.803 0.007 0.000 0.873 303 Q CB 0.939 29.675 28.738 -0.002 0.000 1.306 303 Q HN 0.844 nan 8.270 nan 0.000 0.447 304 D N 0.518 120.925 120.400 0.011 0.000 2.608 304 D HA 0.078 4.719 4.640 0.002 0.000 0.224 304 D C 0.372 176.667 176.300 -0.009 0.000 1.123 304 D CA 0.166 54.174 54.000 0.014 0.000 1.030 304 D CB -0.087 40.724 40.800 0.018 0.000 1.093 304 D HN 0.635 nan 8.370 nan 0.000 0.497 305 N N -0.419 118.268 118.700 -0.021 0.000 2.282 305 N HA 0.050 4.791 4.740 0.002 0.000 0.185 305 N C -0.070 175.383 175.510 -0.094 0.000 1.099 305 N CA -0.307 52.713 53.050 -0.050 0.000 0.878 305 N CB 0.517 38.977 38.487 -0.046 0.000 0.993 305 N HN -0.051 nan 8.380 nan 0.000 0.481 306 S N -0.035 115.600 115.700 -0.108 0.000 2.621 306 S HA 0.594 5.066 4.470 0.002 0.000 0.302 306 S C -0.617 173.824 174.600 -0.265 0.000 1.093 306 S CA -0.781 57.276 58.200 -0.237 0.000 1.017 306 S CB 1.558 64.556 63.200 -0.336 0.000 1.077 306 S HN 0.083 nan 8.310 nan 0.000 0.517 307 R N 0.867 121.122 120.500 -0.409 0.000 2.744 307 R HA 0.520 4.862 4.340 0.002 0.000 0.279 307 R C -1.754 174.299 176.300 -0.412 0.000 0.977 307 R CA -0.479 55.471 56.100 -0.250 0.000 0.906 307 R CB 1.224 31.441 30.300 -0.139 0.000 1.197 307 R HN 0.518 nan 8.270 nan 0.000 0.463 308 F N 0.288 120.257 119.950 0.032 0.000 2.480 308 F HA 0.366 4.894 4.527 0.002 0.000 0.329 308 F C 0.680 176.512 175.800 0.054 0.000 1.091 308 F CA -1.072 56.961 58.000 0.054 0.000 0.972 308 F CB 1.346 40.375 39.000 0.048 0.000 1.150 308 F HN 0.012 nan 8.300 nan 0.000 0.467 309 V N 4.462 124.509 119.914 0.223 0.000 2.694 309 V HA -0.100 4.022 4.120 0.002 0.000 0.306 309 V C 0.597 176.757 176.094 0.111 0.000 1.054 309 V CA -0.248 62.126 62.300 0.123 0.000 1.161 309 V CB -0.282 31.559 31.823 0.030 0.000 0.916 309 V HN 0.340 nan 8.190 nan 0.000 0.490 310 I N 5.243 125.860 120.570 0.079 0.000 2.752 310 I HA 0.044 4.215 4.170 0.002 0.000 0.289 310 I C 1.164 177.323 176.117 0.070 0.000 1.197 310 I CA 0.435 61.779 61.300 0.072 0.000 1.432 310 I CB -0.375 37.660 38.000 0.059 0.000 1.359 310 I HN 0.641 nan 8.210 nan 0.000 0.571 311 R N 3.655 124.204 120.500 0.082 0.000 2.570 311 R HA -0.022 4.319 4.340 0.002 0.000 0.277 311 R C -0.072 176.314 176.300 0.143 0.000 1.039 311 R CA -0.257 55.916 56.100 0.121 0.000 1.065 311 R CB 0.211 30.573 30.300 0.103 0.000 0.964 311 R HN 0.470 nan 8.270 nan 0.000 0.428 312 D N 2.219 122.726 120.400 0.179 0.000 2.339 312 D HA 0.043 4.685 4.640 0.002 0.000 0.241 312 D C 0.513 176.995 176.300 0.303 0.000 1.183 312 D CA -0.118 53.987 54.000 0.174 0.000 0.859 312 D CB 0.786 41.632 40.800 0.076 0.000 1.067 312 D HN 0.327 nan 8.370 nan 0.000 0.484 313 R N 2.634 123.265 120.500 0.219 0.000 2.276 313 R HA 0.098 4.439 4.340 0.002 0.000 0.203 313 R C 0.995 177.412 176.300 0.196 0.000 1.017 313 R CA 0.331 56.559 56.100 0.214 0.000 1.010 313 R CB 0.248 30.622 30.300 0.125 0.000 0.900 313 R HN 0.444 nan 8.270 nan 0.000 0.469 314 N N -0.526 118.287 118.700 0.187 0.000 2.392 314 N HA -0.126 4.615 4.740 0.002 0.000 0.177 314 N C 0.968 176.602 175.510 0.207 0.000 1.066 314 N CA 0.436 53.581 53.050 0.158 0.000 0.895 314 N CB 0.165 38.729 38.487 0.129 0.000 0.988 314 N HN 0.392 nan 8.380 nan 0.000 0.457 315 W N 2.254 123.571 121.300 0.027 0.000 2.480 315 W HA -0.012 4.647 4.660 -0.000 0.000 0.299 315 W C 0.683 177.161 176.519 -0.069 0.000 1.187 315 W CA 0.745 58.064 57.345 -0.042 0.000 1.347 315 W CB -0.256 29.146 29.460 -0.097 0.000 1.121 315 W HN 0.005 nan 8.180 nan 0.000 0.533 316 H N 1.339 120.520 119.070 0.185 0.000 2.730 316 H HA 0.063 4.620 4.556 0.003 0.000 0.376 316 H C -1.743 173.588 175.328 0.006 0.000 1.299 316 H CA -0.342 55.745 56.048 0.066 0.000 1.447 316 H CB -0.321 29.510 29.762 0.115 0.000 1.493 316 H HN -0.106 nan 8.280 nan 0.000 0.619 317 P HA 0.035 nan 4.420 nan 0.000 0.275 317 P C 0.090 177.451 177.300 0.103 0.000 1.228 317 P CA -0.425 62.723 63.100 0.079 0.000 0.786 317 P CB 1.091 32.836 31.700 0.075 0.000 0.927 318 K N 1.184 121.631 120.400 0.079 0.000 2.230 318 K HA 0.189 4.510 4.320 0.002 0.000 0.253 318 K C 1.559 178.203 176.600 0.074 0.000 1.008 318 K CA -0.053 56.277 56.287 0.072 0.000 0.910 318 K CB 0.075 32.609 32.500 0.056 0.000 0.994 318 K HN 0.462 nan 8.250 nan 0.000 0.495 319 A N 1.308 124.163 122.820 0.058 0.000 1.873 319 A HA -0.105 4.216 4.320 0.002 0.000 0.215 319 A C 0.805 178.415 177.584 0.044 0.000 1.186 319 A CA 1.010 53.077 52.037 0.050 0.000 0.616 319 A CB -0.154 18.865 19.000 0.031 0.000 0.823 319 A HN 0.407 nan 8.150 nan 0.000 0.442 320 L N 2.071 123.316 121.223 0.036 0.000 2.270 320 L HA 0.437 4.779 4.340 0.002 0.000 0.286 320 L C -0.305 176.589 176.870 0.041 0.000 1.059 320 L CA 0.454 55.308 54.840 0.024 0.000 0.839 320 L CB 0.573 42.641 42.059 0.015 0.000 1.221 320 L HN 0.223 nan 8.230 nan 0.000 0.431 321 T N 2.655 117.246 114.554 0.062 0.000 3.241 321 T HA 0.388 4.740 4.350 0.002 0.000 0.387 321 T C -1.909 172.846 174.700 0.091 0.000 1.451 321 T CA -1.536 60.617 62.100 0.089 0.000 1.363 321 T CB 0.789 69.742 68.868 0.141 0.000 1.074 321 T HN 0.370 nan 8.240 nan 0.000 0.598 322 P HA -0.175 nan 4.420 nan 0.000 0.218 322 P C 1.076 178.407 177.300 0.051 0.000 1.150 322 P CA 1.176 64.296 63.100 0.033 0.000 0.841 322 P CB 0.141 31.848 31.700 0.012 0.000 0.784 323 D N -2.060 118.385 120.400 0.076 0.000 2.144 323 D HA -0.163 4.478 4.640 0.002 0.000 0.199 323 D C 0.651 177.045 176.300 0.156 0.000 0.984 323 D CA 0.950 54.997 54.000 0.079 0.000 0.834 323 D CB -0.766 40.069 40.800 0.058 0.000 0.955 323 D HN 0.235 nan 8.370 nan 0.000 0.465 324 Y N 2.788 123.121 120.300 0.054 0.000 2.585 324 Y HA 0.105 4.657 4.550 0.002 0.000 0.354 324 Y C 1.159 177.104 175.900 0.074 0.000 1.024 324 Y CA -0.843 57.329 58.100 0.121 0.000 1.321 324 Y CB -0.119 38.429 38.460 0.147 0.000 1.151 324 Y HN -0.230 nan 8.280 nan 0.000 0.525 325 K N 2.023 122.481 120.400 0.097 0.000 2.034 325 K HA -0.187 4.135 4.320 0.002 0.000 0.214 325 K C 1.650 178.143 176.600 -0.178 0.000 1.051 325 K CA 2.397 58.653 56.287 -0.053 0.000 0.931 325 K CB -0.136 32.334 32.500 -0.050 0.000 0.715 325 K HN 0.593 nan 8.250 nan 0.000 0.446 326 T N 0.820 115.195 114.554 -0.298 0.000 2.929 326 T HA -0.131 4.220 4.350 0.002 0.000 0.271 326 T C 1.991 176.442 174.700 -0.415 0.000 1.085 326 T CA 1.517 63.422 62.100 -0.325 0.000 1.125 326 T CB -0.269 68.465 68.868 -0.222 0.000 0.874 326 T HN 0.400 nan 8.240 nan 0.000 0.494 327 S N 1.108 116.430 115.700 -0.629 0.000 2.447 327 S HA -0.003 4.468 4.470 0.002 0.000 0.233 327 S C 1.969 176.474 174.600 -0.158 0.000 1.006 327 S CA 0.357 58.343 58.200 -0.358 0.000 0.957 327 S CB -0.717 62.324 63.200 -0.264 0.000 0.773 327 S HN 0.515 nan 8.310 nan 0.000 0.507 328 I N 2.257 122.749 120.570 -0.130 0.000 2.099 328 I HA -0.169 4.002 4.170 0.002 0.000 0.239 328 I C 3.026 179.109 176.117 -0.055 0.000 1.066 328 I CA 1.518 62.776 61.300 -0.071 0.000 1.324 328 I CB -0.664 37.301 38.000 -0.059 0.000 1.037 328 I HN 0.453 nan 8.210 nan 0.000 0.401 329 A N 0.329 123.113 122.820 -0.061 0.000 2.168 329 A HA -0.031 4.291 4.320 0.002 0.000 0.215 329 A C 1.694 179.252 177.584 -0.043 0.000 1.152 329 A CA 0.807 52.818 52.037 -0.044 0.000 0.716 329 A CB -0.379 18.597 19.000 -0.039 0.000 0.794 329 A HN 0.386 nan 8.150 nan 0.000 0.465 330 R N 0.537 121.002 120.500 -0.059 0.000 2.935 330 R HA 0.229 4.570 4.340 0.002 0.000 0.354 330 R C -0.798 175.484 176.300 -0.031 0.000 1.206 330 R CA 0.390 56.464 56.100 -0.044 0.000 1.082 330 R CB 0.350 30.619 30.300 -0.052 0.000 1.431 330 R HN 0.437 nan 8.270 nan 0.000 0.582 331 S N -0.504 115.182 115.700 -0.023 0.000 2.575 331 S HA 0.557 5.028 4.470 0.002 0.000 0.278 331 S C -2.789 171.808 174.600 -0.004 0.000 1.139 331 S CA -1.736 56.459 58.200 -0.009 0.000 0.954 331 S CB 2.231 65.425 63.200 -0.009 0.000 1.054 331 S HN -0.086 nan 8.310 nan 0.000 0.483 332 P HA 0.411 nan 4.420 nan 0.000 0.271 332 P C 0.389 177.691 177.300 0.004 0.000 1.216 332 P CA -0.649 62.452 63.100 0.003 0.000 0.771 332 P CB 0.557 32.260 31.700 0.006 0.000 0.864 333 R N 0.550 121.051 120.500 0.003 0.000 2.200 333 R HA 0.075 4.416 4.340 0.002 0.000 0.208 333 R C 0.684 176.987 176.300 0.006 0.000 1.033 333 R CA 0.731 56.833 56.100 0.004 0.000 1.000 333 R CB -0.057 30.244 30.300 0.002 0.000 0.906 333 R HN 0.593 nan 8.270 nan 0.000 0.462 334 Q N 0.085 119.889 119.800 0.007 0.000 2.221 334 Q HA 0.445 4.787 4.340 0.002 0.000 0.242 334 Q C -0.355 175.651 176.000 0.011 0.000 0.940 334 Q CA -0.467 55.341 55.803 0.008 0.000 0.896 334 Q CB 1.294 30.037 28.738 0.008 0.000 1.226 334 Q HN 0.045 nan 8.270 nan 0.000 0.463 335 A N 1.908 124.735 122.820 0.012 0.000 2.462 335 A HA 0.232 4.553 4.320 0.002 0.000 0.243 335 A C 0.146 177.739 177.584 0.015 0.000 1.076 335 A CA -0.351 51.695 52.037 0.015 0.000 0.773 335 A CB -0.010 19.000 19.000 0.016 0.000 1.010 335 A HN 0.677 nan 8.150 nan 0.000 0.493 336 L N 2.428 123.661 121.223 0.016 0.000 2.499 336 L HA 0.062 4.403 4.340 0.002 0.000 0.273 336 L C -0.080 176.800 176.870 0.016 0.000 1.195 336 L CA -0.285 54.564 54.840 0.015 0.000 0.882 336 L CB 0.357 42.426 42.059 0.017 0.000 1.133 336 L HN 0.441 nan 8.230 nan 0.000 0.483 337 V N 3.288 123.211 119.914 0.015 0.000 2.470 337 V HA 0.033 4.154 4.120 0.002 0.000 0.276 337 V C 0.717 176.822 176.094 0.018 0.000 1.040 337 V CA -0.117 62.193 62.300 0.016 0.000 1.008 337 V CB 1.115 32.946 31.823 0.014 0.000 0.990 337 V HN 0.767 nan 8.190 nan 0.000 0.477 338 S N 6.296 122.008 115.700 0.020 0.000 2.531 338 S HA 0.552 5.023 4.470 0.002 0.000 0.279 338 S C -0.076 174.539 174.600 0.025 0.000 1.305 338 S CA -0.297 57.917 58.200 0.024 0.000 1.058 338 S CB 0.076 63.291 63.200 0.026 0.000 0.899 338 S HN 0.649 nan 8.310 nan 0.000 0.493 339 I N 1.396 121.983 120.570 0.027 0.000 2.828 339 I HA 0.692 4.863 4.170 0.002 0.000 0.302 339 I C -2.497 173.640 176.117 0.034 0.000 1.101 339 I CA -2.611 58.705 61.300 0.028 0.000 1.031 339 I CB 1.665 39.679 38.000 0.024 0.000 1.231 339 I HN 0.344 nan 8.210 nan 0.000 0.427 340 P HA 0.249 nan 4.420 nan 0.000 0.278 340 P C -1.119 176.209 177.300 0.046 0.000 1.238 340 P CA -0.282 62.843 63.100 0.041 0.000 0.794 340 P CB 0.946 32.669 31.700 0.038 0.000 0.955 341 Q N 0.839 120.674 119.800 0.058 0.000 2.311 341 Q HA 0.307 4.648 4.340 0.002 0.000 0.272 341 Q C 0.599 176.634 176.000 0.059 0.000 1.012 341 Q CA 0.189 56.034 55.803 0.070 0.000 0.891 341 Q CB 0.521 29.320 28.738 0.102 0.000 1.201 341 Q HN 0.634 nan 8.270 nan 0.000 0.391 342 S N 1.456 117.190 115.700 0.056 0.000 2.811 342 S HA 0.395 4.866 4.470 0.002 0.000 0.311 342 S C 0.626 175.256 174.600 0.050 0.000 1.152 342 S CA -0.929 57.298 58.200 0.045 0.000 0.864 342 S CB 0.525 63.746 63.200 0.035 0.000 1.226 342 S HN 0.739 nan 8.310 nan 0.000 0.541 343 I N 1.260 121.854 120.570 0.040 0.000 2.567 343 I HA -0.124 4.048 4.170 0.002 0.000 0.257 343 I C 1.792 177.931 176.117 0.037 0.000 1.184 343 I CA 1.076 62.401 61.300 0.040 0.000 1.451 343 I CB -0.333 37.684 38.000 0.028 0.000 1.089 343 I HN 0.727 nan 8.210 nan 0.000 0.441 344 S N 0.700 116.418 115.700 0.030 0.000 2.402 344 S HA -0.148 4.323 4.470 0.002 0.000 0.229 344 S C 1.527 176.141 174.600 0.024 0.000 1.021 344 S CA 1.259 59.472 58.200 0.023 0.000 0.974 344 S CB -0.094 63.117 63.200 0.018 0.000 0.800 344 S HN 0.490 nan 8.310 nan 0.000 0.484 345 E N 0.484 120.706 120.200 0.036 0.000 2.447 345 E HA 0.044 4.395 4.350 0.002 0.000 0.195 345 E C 1.818 178.445 176.600 0.046 0.000 1.028 345 E CA 0.748 57.165 56.400 0.028 0.000 0.876 345 E CB -0.143 29.578 29.700 0.034 0.000 0.885 345 E HN 0.591 nan 8.360 nan 0.000 0.500 346 T N -2.059 112.564 114.554 0.115 0.000 3.105 346 T HA 0.123 4.474 4.350 0.002 0.000 0.253 346 T C 0.721 175.547 174.700 0.209 0.000 1.047 346 T CA 0.151 62.399 62.100 0.248 0.000 0.944 346 T CB -0.232 68.803 68.868 0.278 0.000 1.016 346 T HN 0.110 nan 8.240 nan 0.000 0.544 347 T N -2.019 112.591 114.554 0.093 0.000 2.910 347 T HA 0.822 5.173 4.350 0.002 0.000 0.287 347 T C -0.060 174.652 174.700 0.020 0.000 1.050 347 T CA -0.534 61.603 62.100 0.062 0.000 1.011 347 T CB 1.865 70.755 68.868 0.037 0.000 1.195 347 T HN 0.614 nan 8.240 nan 0.000 0.540 348 G N 0.644 109.445 108.800 0.002 0.000 2.519 348 G HA2 0.595 4.556 3.960 0.002 0.000 0.292 348 G HA3 0.595 4.556 3.960 0.002 0.000 0.292 348 G C -3.230 171.629 174.900 -0.069 0.000 1.507 348 G CA -1.056 44.033 45.100 -0.018 0.000 0.806 348 G HN 0.788 nan 8.290 nan 0.000 0.523 349 P HA 0.262 nan 4.420 nan 0.000 0.272 349 P C -0.928 176.103 177.300 -0.448 0.000 1.223 349 P CA -0.453 62.420 63.100 -0.378 0.000 0.784 349 P CB 1.089 32.393 31.700 -0.660 0.000 0.923 350 N N 1.386 119.798 118.700 -0.480 0.000 2.372 350 N HA 0.214 4.955 4.740 0.002 0.000 0.285 350 N C -0.799 174.420 175.510 -0.486 0.000 1.008 350 N CA -0.622 52.235 53.050 -0.321 0.000 0.880 350 N CB 0.400 38.794 38.487 -0.155 0.000 1.239 350 N HN 0.179 nan 8.380 nan 0.000 0.484 351 F N 1.440 121.390 119.950 -0.001 0.000 2.660 351 F HA 0.233 4.761 4.527 0.002 0.000 0.297 351 F C 2.027 177.826 175.800 -0.001 0.000 1.132 351 F CA -0.310 57.695 58.000 0.008 0.000 1.372 351 F CB 0.260 39.311 39.000 0.085 0.000 1.003 351 F HN 0.422 nan 8.300 nan 0.000 0.524 352 S N -0.455 115.220 115.700 -0.043 0.000 2.380 352 S HA -0.264 4.207 4.470 0.002 0.000 0.229 352 S C 1.193 175.704 174.600 -0.148 0.000 1.043 352 S CA 1.681 59.799 58.200 -0.138 0.000 1.038 352 S CB -0.498 62.479 63.200 -0.372 0.000 0.872 352 S HN 0.586 nan 8.310 nan 0.000 0.456 353 H N -0.478 118.673 119.070 0.133 0.000 2.567 353 H HA 0.395 4.952 4.556 0.002 0.000 0.294 353 H C -0.102 175.247 175.328 0.035 0.000 1.050 353 H CA -0.632 55.467 56.048 0.085 0.000 1.168 353 H CB -0.011 29.775 29.762 0.040 0.000 1.422 353 H HN 0.158 nan 8.280 nan 0.000 0.562 354 L N 1.141 122.377 121.223 0.021 0.000 2.436 354 L HA 0.358 4.700 4.340 0.002 0.000 0.265 354 L C 0.815 177.487 176.870 -0.330 0.000 1.168 354 L CA -0.055 54.668 54.840 -0.195 0.000 0.815 354 L CB 0.818 42.666 42.059 -0.353 0.000 1.109 354 L HN 0.219 nan 8.230 nan 0.000 0.462 355 G N 3.462 112.076 108.800 -0.309 0.000 2.468 355 G HA2 0.431 4.392 3.960 0.002 0.000 0.320 355 G HA3 0.431 4.392 3.960 0.002 0.000 0.320 355 G C -1.044 173.732 174.900 -0.207 0.000 1.137 355 G CA -0.347 44.665 45.100 -0.145 0.000 0.984 355 G HN 0.352 nan 8.290 nan 0.000 0.462 356 F N 1.993 121.974 119.950 0.052 0.000 2.427 356 F HA 0.436 4.964 4.527 0.002 0.000 0.352 356 F C 1.416 177.238 175.800 0.038 0.000 1.100 356 F CA -0.287 57.744 58.000 0.051 0.000 1.191 356 F CB 1.379 40.412 39.000 0.054 0.000 1.128 356 F HN 0.525 nan 8.300 nan 0.000 0.533 357 G N 1.323 110.247 108.800 0.206 0.000 2.630 357 G HA2 0.281 4.242 3.960 0.002 0.000 0.236 357 G HA3 0.281 4.242 3.960 0.002 0.000 0.236 357 G C 0.816 175.784 174.900 0.113 0.000 1.248 357 G CA -0.069 45.100 45.100 0.116 0.000 0.844 357 G HN 0.942 nan 8.290 nan 0.000 0.588 358 A N 0.478 123.268 122.820 -0.049 0.000 2.119 358 A HA 0.015 4.337 4.320 0.002 0.000 0.217 358 A C 1.575 179.087 177.584 -0.121 0.000 1.153 358 A CA 1.101 53.070 52.037 -0.113 0.000 0.692 358 A CB -0.213 18.632 19.000 -0.258 0.000 0.799 358 A HN 0.671 nan 8.150 nan 0.000 0.458 359 H N -0.683 118.475 119.070 0.146 0.000 2.594 359 H HA 0.096 4.654 4.556 0.002 0.000 0.279 359 H C 0.467 175.845 175.328 0.083 0.000 1.042 359 H CA -0.037 56.044 56.048 0.056 0.000 1.177 359 H CB 0.022 29.801 29.762 0.029 0.000 1.524 359 H HN 0.387 nan 8.280 nan 0.000 0.537 360 D N 0.537 121.110 120.400 0.288 0.000 2.239 360 D HA -0.181 4.460 4.640 0.002 0.000 0.202 360 D C 1.737 178.254 176.300 0.361 0.000 0.993 360 D CA 1.469 55.658 54.000 0.315 0.000 0.874 360 D CB -0.151 40.883 40.800 0.390 0.000 0.922 360 D HN 0.772 nan 8.370 nan 0.000 0.464 361 H N -2.517 116.704 119.070 0.251 0.000 2.575 361 H HA 0.239 4.796 4.556 0.002 0.000 0.267 361 H C -0.104 175.456 175.328 0.386 0.000 0.966 361 H CA -0.297 55.958 56.048 0.345 0.000 1.165 361 H CB 0.366 30.155 29.762 0.044 0.000 1.433 361 H HN -0.192 nan 8.280 nan 0.000 0.544 362 D N 0.998 121.247 120.400 -0.252 0.000 2.441 362 D HA 0.097 4.738 4.640 0.002 0.000 0.231 362 D C 0.259 176.566 176.300 0.012 0.000 1.073 362 D CA -0.582 53.340 54.000 -0.130 0.000 0.850 362 D CB 1.340 41.988 40.800 -0.254 0.000 1.062 362 D HN 0.201 nan 8.370 nan 0.000 0.524 363 L N 3.692 124.957 121.223 0.070 0.000 2.554 363 L HA 0.038 4.379 4.340 0.002 0.000 0.226 363 L C 1.896 178.840 176.870 0.123 0.000 1.137 363 L CA 0.347 55.219 54.840 0.054 0.000 0.863 363 L CB -0.116 41.959 42.059 0.027 0.000 0.985 363 L HN 0.436 nan 8.230 nan 0.000 0.451 364 L N -1.206 120.084 121.223 0.112 0.000 2.209 364 L HA 0.001 4.342 4.340 0.002 0.000 0.207 364 L C 1.805 178.705 176.870 0.050 0.000 1.094 364 L CA 1.620 56.526 54.840 0.111 0.000 0.790 364 L CB -0.335 41.763 42.059 0.066 0.000 0.932 364 L HN 0.206 nan 8.230 nan 0.000 0.447 365 L N -0.526 120.680 121.223 -0.028 0.000 2.664 365 L HA 0.160 4.501 4.340 0.002 0.000 0.233 365 L C 1.021 177.872 176.870 -0.032 0.000 1.113 365 L CA 0.009 54.786 54.840 -0.104 0.000 0.896 365 L CB -0.210 41.627 42.059 -0.369 0.000 1.163 365 L HN 0.291 nan 8.230 nan 0.000 0.497 366 N N -0.591 118.141 118.700 0.054 0.000 2.276 366 N HA -0.045 4.696 4.740 0.002 0.000 0.212 366 N C 0.666 176.262 175.510 0.143 0.000 1.127 366 N CA 0.030 53.148 53.050 0.114 0.000 0.834 366 N CB 0.154 38.727 38.487 0.142 0.000 1.014 366 N HN 0.279 nan 8.380 nan 0.000 0.491 367 F N 1.191 121.123 119.950 -0.030 0.000 2.423 367 F HA 0.341 4.869 4.527 0.002 0.000 0.269 367 F C 0.113 175.908 175.800 -0.008 0.000 0.880 367 F CA -0.090 57.887 58.000 -0.038 0.000 1.134 367 F CB -0.251 38.699 39.000 -0.083 0.000 1.143 367 F HN 0.126 nan 8.300 nan 0.000 0.802 368 N N 2.485 121.249 118.700 0.106 0.000 2.569 368 N HA -0.280 4.461 4.740 0.002 0.000 0.297 368 N C -0.991 174.473 175.510 -0.077 0.000 1.415 368 N CA 0.974 54.046 53.050 0.036 0.000 0.742 368 N CB -0.493 38.006 38.487 0.019 0.000 1.031 368 N HN 0.648 nan 8.380 nan 0.000 0.485 369 N N 2.370 121.069 118.700 -0.003 0.000 2.553 369 N HA 0.190 4.932 4.740 0.002 0.000 0.298 369 N C 0.516 176.034 175.510 0.012 0.000 1.596 369 N CA 0.422 53.459 53.050 -0.022 0.000 0.910 369 N CB 0.336 38.822 38.487 -0.001 0.000 1.336 369 N HN 0.833 nan 8.380 nan 0.000 0.497 370 G N 0.180 108.985 108.800 0.008 0.000 2.171 370 G HA2 -0.143 3.818 3.960 0.002 0.000 0.238 370 G HA3 -0.143 3.818 3.960 0.002 0.000 0.238 370 G C 0.171 175.085 174.900 0.023 0.000 1.039 370 G CA -0.057 45.050 45.100 0.012 0.000 0.759 370 G HN 0.661 nan 8.290 nan 0.000 0.501 371 G N -1.793 107.029 108.800 0.037 0.000 2.495 371 G HA2 0.667 4.628 3.960 0.002 0.000 0.294 371 G HA3 0.667 4.628 3.960 0.002 0.000 0.294 371 G C -1.783 173.151 174.900 0.057 0.000 1.397 371 G CA -0.795 44.331 45.100 0.042 0.000 0.790 371 G HN 0.746 nan 8.290 nan 0.000 0.486 372 L N 1.166 122.418 121.223 0.048 0.000 2.325 372 L HA 0.654 4.995 4.340 0.002 0.000 0.278 372 L C -1.990 174.914 176.870 0.056 0.000 1.023 372 L CA -2.328 52.544 54.840 0.052 0.000 0.811 372 L CB 1.314 43.390 42.059 0.028 0.000 1.249 372 L HN 0.265 nan 8.230 nan 0.000 0.431 373 P HA 0.262 nan 4.420 nan 0.000 0.271 373 P C -0.407 176.864 177.300 -0.049 0.000 1.218 373 P CA -0.191 62.928 63.100 0.031 0.000 0.780 373 P CB 0.518 32.252 31.700 0.056 0.000 0.901 374 I N 1.717 122.236 120.570 -0.085 0.000 2.471 374 I HA 0.510 4.682 4.170 0.002 0.000 0.286 374 I C 1.120 177.142 176.117 -0.158 0.000 1.079 374 I CA 1.201 62.442 61.300 -0.098 0.000 1.398 374 I CB -0.027 37.925 38.000 -0.079 0.000 1.403 374 I HN 0.579 nan 8.210 nan 0.000 0.530 375 G N 4.424 113.147 108.800 -0.128 0.000 2.361 375 G HA2 0.024 3.985 3.960 0.002 0.000 0.305 375 G HA3 0.024 3.985 3.960 0.002 0.000 0.305 375 G C -1.342 173.486 174.900 -0.121 0.000 1.367 375 G CA -1.044 43.962 45.100 -0.157 0.000 0.951 375 G HN 0.499 nan 8.290 nan 0.000 0.615 376 E N 0.699 120.826 120.200 -0.122 0.000 2.328 376 E HA 0.270 4.622 4.350 0.002 0.000 0.265 376 E C 0.566 177.131 176.600 -0.058 0.000 1.057 376 E CA 0.124 56.476 56.400 -0.080 0.000 0.916 376 E CB 0.495 30.141 29.700 -0.090 0.000 0.993 376 E HN 0.376 nan 8.360 nan 0.000 0.446 377 R N 3.522 124.009 120.500 -0.022 0.000 2.401 377 R HA 0.289 4.630 4.340 0.002 0.000 0.299 377 R C 0.248 176.579 176.300 0.052 0.000 1.064 377 R CA 0.210 56.316 56.100 0.010 0.000 1.000 377 R CB 0.040 30.350 30.300 0.017 0.000 0.973 377 R HN 0.530 nan 8.270 nan 0.000 0.438 378 I N -1.158 119.465 120.570 0.090 0.000 3.095 378 I HA 0.536 4.707 4.170 0.002 0.000 0.310 378 I C -0.876 175.354 176.117 0.189 0.000 1.196 378 I CA -1.354 60.039 61.300 0.155 0.000 0.985 378 I CB 2.119 40.259 38.000 0.233 0.000 1.250 378 I HN 0.383 nan 8.210 nan 0.000 0.446 379 I N 3.298 123.999 120.570 0.219 0.000 2.362 379 I HA 0.418 4.589 4.170 0.002 0.000 0.289 379 I C -0.697 175.607 176.117 0.313 0.000 0.994 379 I CA -0.977 60.463 61.300 0.234 0.000 1.158 379 I CB 1.952 40.050 38.000 0.164 0.000 1.315 379 I HN 0.277 nan 8.210 nan 0.000 0.451 380 V N 6.332 126.477 119.914 0.385 0.000 2.370 380 V HA 0.768 4.889 4.120 0.002 0.000 0.279 380 V C 0.261 176.578 176.094 0.372 0.000 1.029 380 V CA -0.145 62.426 62.300 0.451 0.000 0.870 380 V CB 1.173 33.332 31.823 0.559 0.000 0.984 380 V HN 0.870 nan 8.190 nan 0.000 0.451 381 A N 3.849 126.770 122.820 0.169 0.000 2.530 381 A HA 1.090 5.411 4.320 0.002 0.000 0.288 381 A C 0.008 177.385 177.584 -0.346 0.000 1.172 381 A CA -0.126 51.781 52.037 -0.216 0.000 0.733 381 A CB 2.123 21.055 19.000 -0.113 0.000 1.320 381 A HN 1.490 nan 8.150 nan 0.000 0.419 382 G N -0.708 107.690 108.800 -0.671 0.000 2.317 382 G HA2 0.501 4.462 3.960 0.002 0.000 0.293 382 G HA3 0.501 4.462 3.960 0.002 0.000 0.293 382 G C -1.681 173.073 174.900 -0.244 0.000 1.287 382 G CA -0.728 44.194 45.100 -0.296 0.000 0.850 382 G HN 0.721 nan 8.290 nan 0.000 0.515 383 R N -0.781 119.642 120.500 -0.129 0.000 2.686 383 R HA 0.652 4.994 4.340 0.002 0.000 0.286 383 R C -1.218 175.032 176.300 -0.084 0.000 0.969 383 R CA -0.633 55.300 56.100 -0.278 0.000 0.898 383 R CB 2.310 32.255 30.300 -0.590 0.000 1.183 383 R HN 0.414 nan 8.270 nan 0.000 0.456 384 V N 4.942 124.823 119.914 -0.055 0.000 2.347 384 V HA 0.366 4.487 4.120 0.002 0.000 0.280 384 V C 0.138 176.190 176.094 -0.070 0.000 1.021 384 V CA -0.639 61.636 62.300 -0.042 0.000 0.847 384 V CB 1.097 32.923 31.823 0.005 0.000 0.990 384 V HN 0.558 nan 8.190 nan 0.000 0.444 385 V N 1.340 121.214 119.914 -0.067 0.000 3.046 385 V HA 0.840 4.961 4.120 0.002 0.000 0.316 385 V C -0.415 175.677 176.094 -0.003 0.000 1.104 385 V CA -0.837 61.439 62.300 -0.039 0.000 1.006 385 V CB 2.198 33.989 31.823 -0.054 0.000 1.058 385 V HN 0.759 nan 8.190 nan 0.000 0.440 386 D N 0.676 121.098 120.400 0.038 0.000 2.506 386 D HA 0.228 4.869 4.640 0.002 0.000 0.272 386 D C 0.823 177.131 176.300 0.014 0.000 1.214 386 D CA -0.319 53.721 54.000 0.067 0.000 1.067 386 D CB 0.713 41.604 40.800 0.152 0.000 1.117 386 D HN 0.627 nan 8.370 nan 0.000 0.578 387 Q N -1.435 118.337 119.800 -0.047 0.000 2.291 387 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 387 Q C 1.087 176.951 176.000 -0.227 0.000 0.976 387 Q CA 1.091 56.782 55.803 -0.187 0.000 0.875 387 Q CB -0.321 28.236 28.738 -0.303 0.000 0.927 387 Q HN 0.532 nan 8.270 nan 0.000 0.450 388 Y N -0.611 119.676 120.300 -0.021 0.000 2.490 388 Y HA 0.132 4.683 4.550 0.002 0.000 0.281 388 Y C 1.510 177.395 175.900 -0.025 0.000 1.174 388 Y CA 0.314 58.400 58.100 -0.024 0.000 1.295 388 Y CB 0.523 38.970 38.460 -0.022 0.000 1.062 388 Y HN 0.209 nan 8.280 nan 0.000 0.522 389 G N 0.779 109.626 108.800 0.079 0.000 2.148 389 G HA2 -0.326 3.635 3.960 0.002 0.000 0.254 389 G HA3 -0.326 3.635 3.960 0.002 0.000 0.254 389 G C 0.244 175.165 174.900 0.036 0.000 0.981 389 G CA 0.028 45.150 45.100 0.037 0.000 0.670 389 G HN 0.336 nan 8.290 nan 0.000 0.528 390 K N 1.282 121.719 120.400 0.062 0.000 2.234 390 K HA 0.460 4.782 4.320 0.002 0.000 0.282 390 K C -2.099 174.510 176.600 0.015 0.000 1.039 390 K CA -2.017 54.293 56.287 0.038 0.000 0.928 390 K CB 1.303 33.835 32.500 0.055 0.000 1.039 390 K HN 0.040 nan 8.250 nan 0.000 0.470 391 P HA -0.024 nan 4.420 nan 0.000 0.269 391 P C -0.729 176.573 177.300 0.003 0.000 1.209 391 P CA -0.267 62.816 63.100 -0.028 0.000 0.776 391 P CB 0.630 32.305 31.700 -0.042 0.000 0.876 392 V N 5.447 125.361 119.914 0.001 0.000 2.288 392 V HA 0.231 4.352 4.120 0.002 0.000 0.266 392 V C -1.709 174.406 176.094 0.035 0.000 1.048 392 V CA -1.576 60.744 62.300 0.034 0.000 0.842 392 V CB 0.636 32.489 31.823 0.049 0.000 1.064 392 V HN 0.586 nan 8.190 nan 0.000 0.472 393 P HA 0.277 nan 4.420 nan 0.000 0.281 393 P C -0.208 177.125 177.300 0.056 0.000 1.249 393 P CA -0.443 62.683 63.100 0.043 0.000 0.810 393 P CB 0.489 32.212 31.700 0.038 0.000 1.008 394 N N -2.232 116.501 118.700 0.054 0.000 2.714 394 N HA -0.146 4.595 4.740 0.002 0.000 0.253 394 N C -0.418 175.158 175.510 0.110 0.000 1.024 394 N CA 0.735 53.826 53.050 0.067 0.000 0.726 394 N CB -1.560 36.961 38.487 0.057 0.000 0.908 394 N HN 0.459 nan 8.380 nan 0.000 0.542 395 T N 0.297 114.918 114.554 0.111 0.000 2.888 395 T HA 0.559 4.910 4.350 0.002 0.000 0.284 395 T C -0.540 174.246 174.700 0.144 0.000 1.017 395 T CA -0.741 61.449 62.100 0.150 0.000 1.022 395 T CB 1.144 70.082 68.868 0.117 0.000 1.013 395 T HN 0.229 nan 8.240 nan 0.000 0.465 396 L N 5.417 126.746 121.223 0.177 0.000 2.331 396 L HA 0.592 4.933 4.340 0.002 0.000 0.278 396 L C -0.946 175.973 176.870 0.082 0.000 1.106 396 L CA 0.077 54.977 54.840 0.100 0.000 0.824 396 L CB 0.817 42.825 42.059 -0.086 0.000 1.142 396 L HN 0.382 nan 8.230 nan 0.000 0.443 397 V N 5.492 125.475 119.914 0.114 0.000 2.349 397 V HA 0.423 4.544 4.120 0.002 0.000 0.284 397 V C -0.242 176.012 176.094 0.267 0.000 1.014 397 V CA -0.663 61.745 62.300 0.179 0.000 0.826 397 V CB 1.053 32.954 31.823 0.130 0.000 1.009 397 V HN 0.794 nan 8.190 nan 0.000 0.431 398 E N 5.074 125.382 120.200 0.179 0.000 2.214 398 E HA 0.814 5.166 4.350 0.002 0.000 0.274 398 E C -0.556 176.022 176.600 -0.037 0.000 0.977 398 E CA -0.772 55.717 56.400 0.149 0.000 0.827 398 E CB 2.212 32.007 29.700 0.158 0.000 1.130 398 E HN 0.704 nan 8.360 nan 0.000 0.394 399 M N 0.242 119.703 119.600 -0.232 0.000 2.618 399 M HA 0.762 5.243 4.480 0.002 0.000 0.281 399 M C -1.822 174.353 176.300 -0.208 0.000 1.267 399 M CA -0.770 54.156 55.300 -0.623 0.000 0.845 399 M CB 1.325 33.033 32.600 -1.486 0.000 1.732 399 M HN 0.604 nan 8.290 nan 0.000 0.461 400 W N -0.060 121.049 121.300 -0.318 0.000 3.248 400 W HA 0.795 5.457 4.660 0.003 0.000 0.311 400 W C -2.030 174.465 176.519 -0.040 0.000 1.258 400 W CA -0.451 56.795 57.345 -0.165 0.000 1.191 400 W CB 0.652 30.042 29.460 -0.117 0.000 1.389 400 W HN 1.197 nan 8.180 nan 0.000 0.561 401 Q N 1.557 121.408 119.800 0.084 0.000 2.738 401 Q HA 0.775 5.116 4.340 0.002 0.000 0.301 401 Q C -1.110 174.913 176.000 0.037 0.000 0.901 401 Q CA -1.082 54.741 55.803 0.034 0.000 0.756 401 Q CB 1.472 30.172 28.738 -0.063 0.000 1.463 401 Q HN 1.011 nan 8.270 nan 0.000 0.432 402 A N 1.067 123.759 122.820 -0.214 0.000 2.251 402 A HA 0.495 4.816 4.320 0.002 0.000 0.278 402 A C -0.099 177.434 177.584 -0.085 0.000 1.206 402 A CA 0.158 51.902 52.037 -0.489 0.000 0.822 402 A CB -0.234 18.336 19.000 -0.717 0.000 1.187 402 A HN 0.842 nan 8.150 nan 0.000 0.504 403 N N -1.456 117.165 118.700 -0.133 0.000 2.476 403 N HA 0.430 5.172 4.740 0.002 0.000 0.287 403 N C 0.722 176.045 175.510 -0.311 0.000 1.262 403 N CA 0.135 52.994 53.050 -0.318 0.000 0.980 403 N CB 0.186 38.550 38.487 -0.205 0.000 1.163 403 N HN 0.608 nan 8.380 nan 0.000 0.592 404 A N -1.498 121.104 122.820 -0.364 0.000 2.125 404 A HA 0.071 4.392 4.320 0.002 0.000 0.219 404 A C 1.692 179.206 177.584 -0.117 0.000 1.156 404 A CA 1.524 53.415 52.037 -0.243 0.000 0.671 404 A CB -1.388 17.463 19.000 -0.249 0.000 0.794 404 A HN 0.817 nan 8.150 nan 0.000 0.459 405 G N -2.460 106.299 108.800 -0.068 0.000 3.126 405 G HA2 0.389 4.350 3.960 0.002 0.000 0.224 405 G HA3 0.389 4.350 3.960 0.002 0.000 0.224 405 G C 1.050 176.063 174.900 0.187 0.000 1.142 405 G CA 0.438 45.566 45.100 0.046 0.000 0.759 405 G HN 1.554 nan 8.290 nan 0.000 0.550 406 G N -0.249 108.607 108.800 0.094 0.000 2.132 406 G HA2 -0.255 3.706 3.960 0.002 0.000 0.234 406 G HA3 -0.255 3.706 3.960 0.002 0.000 0.234 406 G C 0.329 175.237 174.900 0.014 0.000 0.989 406 G CA 0.251 45.430 45.100 0.132 0.000 0.676 406 G HN 0.700 nan 8.290 nan 0.000 0.522 407 R N 0.623 121.118 120.500 -0.009 0.000 2.254 407 R HA 0.629 4.970 4.340 0.002 0.000 0.318 407 R C 0.036 176.228 176.300 -0.179 0.000 1.031 407 R CA -0.622 55.476 56.100 -0.003 0.000 0.905 407 R CB 0.224 30.555 30.300 0.051 0.000 1.050 407 R HN 0.431 nan 8.270 nan 0.000 0.456 408 H N 1.930 120.983 119.070 -0.028 0.000 2.472 408 H HA 0.337 4.894 4.556 0.002 0.000 0.335 408 H C -0.236 175.111 175.328 0.032 0.000 1.136 408 H CA -0.712 55.333 56.048 -0.006 0.000 1.264 408 H CB 1.110 30.849 29.762 -0.039 0.000 1.486 408 H HN 0.374 nan 8.280 nan 0.000 0.517 409 R N 2.987 123.563 120.500 0.125 0.000 3.247 409 R HA 0.086 4.427 4.340 0.002 0.000 0.212 409 R C -0.962 175.423 176.300 0.140 0.000 1.604 409 R CA 0.101 56.239 56.100 0.063 0.000 1.279 409 R CB -0.648 29.612 30.300 -0.066 0.000 1.277 409 R HN 0.644 nan 8.270 nan 0.000 0.669 410 H N 1.400 120.490 119.070 0.032 0.000 3.129 410 H HA 0.079 4.637 4.556 0.002 0.000 0.342 410 H C -0.260 175.075 175.328 0.012 0.000 1.092 410 H CA -0.620 55.431 56.048 0.006 0.000 1.310 410 H CB 1.346 31.100 29.762 -0.012 0.000 1.932 410 H HN 0.225 nan 8.280 nan 0.000 0.507 411 K N 2.126 122.603 120.400 0.128 0.000 2.211 411 K HA -0.059 4.262 4.320 0.002 0.000 0.204 411 K C 1.293 177.999 176.600 0.177 0.000 1.047 411 K CA 1.588 57.943 56.287 0.114 0.000 0.935 411 K CB 0.076 32.597 32.500 0.035 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 N N 0.499 119.402 118.700 0.338 0.000 2.494 412 N HA -0.097 4.644 4.740 0.002 0.000 0.182 412 N C -0.166 175.388 175.510 0.074 0.000 1.076 412 N CA 0.049 53.187 53.050 0.146 0.000 0.908 412 N CB 0.130 38.648 38.487 0.052 0.000 0.967 412 N HN 0.092 nan 8.380 nan 0.000 0.449 413 D N 0.790 121.247 120.400 0.096 0.000 2.383 413 D HA 0.076 4.718 4.640 0.002 0.000 0.245 413 D C 0.688 177.057 176.300 0.115 0.000 1.263 413 D CA -0.085 53.969 54.000 0.089 0.000 0.936 413 D CB 0.465 41.336 40.800 0.118 0.000 1.053 413 D HN -0.130 nan 8.370 nan 0.000 0.507 414 R N 2.378 122.947 120.500 0.114 0.000 2.200 414 R HA 0.002 4.343 4.340 0.002 0.000 0.208 414 R C 0.138 176.536 176.300 0.163 0.000 1.033 414 R CA -0.093 56.076 56.100 0.114 0.000 1.000 414 R CB -1.038 29.316 30.300 0.091 0.000 0.906 414 R HN 0.496 nan 8.270 nan 0.000 0.462 415 Y N 1.984 122.314 120.300 0.049 0.000 2.890 415 Y HA -0.168 4.383 4.550 0.002 0.000 0.341 415 Y C 1.504 177.435 175.900 0.052 0.000 1.269 415 Y CA 0.057 58.191 58.100 0.056 0.000 1.517 415 Y CB 0.568 39.075 38.460 0.077 0.000 1.314 415 Y HN 0.001 nan 8.280 nan 0.000 0.622 416 L N 2.795 123.777 121.223 -0.401 0.000 2.275 416 L HA 0.188 4.529 4.340 0.002 0.000 0.215 416 L C 1.204 177.774 176.870 -0.500 0.000 1.119 416 L CA 0.570 55.172 54.840 -0.395 0.000 0.790 416 L CB -1.181 40.730 42.059 -0.247 0.000 0.919 416 L HN 0.636 nan 8.230 nan 0.000 0.443 417 A N 2.140 124.434 122.820 -0.877 0.000 2.477 417 A HA 0.394 4.715 4.320 0.002 0.000 0.246 417 A C -1.990 175.482 177.584 -0.186 0.000 1.078 417 A CA -1.049 50.749 52.037 -0.398 0.000 0.770 417 A CB -0.567 18.301 19.000 -0.221 0.000 1.011 417 A HN 0.107 nan 8.150 nan 0.000 0.494 418 P HA 0.160 nan 4.420 nan 0.000 0.272 418 P C -0.322 176.959 177.300 -0.031 0.000 1.223 418 P CA -0.077 62.989 63.100 -0.057 0.000 0.784 418 P CB 0.531 32.205 31.700 -0.043 0.000 0.923 419 L N 1.704 122.922 121.223 -0.009 0.000 2.439 419 L HA 0.139 4.480 4.340 0.002 0.000 0.269 419 L C 1.093 177.968 176.870 0.008 0.000 1.179 419 L CA 0.113 54.956 54.840 0.005 0.000 0.828 419 L CB 0.067 42.137 42.059 0.019 0.000 1.106 419 L HN 0.382 nan 8.230 nan 0.000 0.467 420 D N 4.071 124.480 120.400 0.015 0.000 2.274 420 D HA 0.173 4.814 4.640 0.002 0.000 0.239 420 D C -1.641 174.707 176.300 0.080 0.000 1.104 420 D CA -2.082 51.936 54.000 0.030 0.000 0.840 420 D CB 1.811 42.610 40.800 -0.002 0.000 1.100 420 D HN 0.213 nan 8.370 nan 0.000 0.477 421 P HA -0.075 nan 4.420 nan 0.000 0.225 421 P C -0.175 177.309 177.300 0.306 0.000 1.148 421 P CA 0.776 63.985 63.100 0.182 0.000 0.779 421 P CB 0.370 32.142 31.700 0.121 0.000 0.780 422 N N -1.564 117.292 118.700 0.260 0.000 2.282 422 N HA 0.205 4.946 4.740 0.002 0.000 0.240 422 N C -0.870 174.870 175.510 0.383 0.000 1.182 422 N CA -0.251 53.005 53.050 0.344 0.000 0.874 422 N CB 0.014 38.625 38.487 0.207 0.000 1.126 422 N HN 0.070 nan 8.380 nan 0.000 0.516 423 F N -0.182 119.750 119.950 -0.029 0.000 2.460 423 F HA 0.559 5.087 4.527 0.002 0.000 0.341 423 F C 1.126 176.450 175.800 -0.793 0.000 1.130 423 F CA -0.839 56.999 58.000 -0.270 0.000 0.962 423 F CB 1.265 40.158 39.000 -0.178 0.000 1.171 423 F HN 0.012 nan 8.300 nan 0.000 0.436 424 G N 1.949 109.960 108.800 -1.315 0.000 2.615 424 G HA2 0.370 4.331 3.960 0.002 0.000 0.213 424 G HA3 0.370 4.331 3.960 0.002 0.000 0.213 424 G C 0.983 175.345 174.900 -0.898 0.000 1.215 424 G CA 0.384 44.755 45.100 -1.216 0.000 0.843 424 G HN 1.441 nan 8.290 nan 0.000 0.571 425 G N -1.729 106.473 108.800 -0.997 0.000 2.164 425 G HA2 0.047 4.008 3.960 0.002 0.000 0.154 425 G HA3 0.047 4.008 3.960 0.002 0.000 0.154 425 G C -0.212 174.569 174.900 -0.199 0.000 1.014 425 G CA 0.018 44.798 45.100 -0.533 0.000 0.683 425 G HN 1.104 nan 8.290 nan 0.000 0.500 426 V N -0.379 119.424 119.914 -0.186 0.000 2.735 426 V HA 0.997 5.119 4.120 0.002 0.000 0.310 426 V C 0.520 176.583 176.094 -0.052 0.000 1.061 426 V CA -0.210 62.058 62.300 -0.053 0.000 0.913 426 V CB 1.786 33.598 31.823 -0.019 0.000 1.005 426 V HN 1.209 nan 8.190 nan 0.000 0.428 427 G N 2.912 111.688 108.800 -0.039 0.000 2.718 427 G HA2 0.809 4.770 3.960 0.002 0.000 0.295 427 G HA3 0.809 4.770 3.960 0.002 0.000 0.295 427 G C -1.281 173.778 174.900 0.264 0.000 1.421 427 G CA -0.946 44.215 45.100 0.101 0.000 0.902 427 G HN 0.886 nan 8.290 nan 0.000 0.501 431 T N -0.507 114.048 114.554 0.002 0.000 2.734 431 T HA 0.491 4.842 4.350 0.002 0.000 0.314 431 T C 0.089 174.804 174.700 0.026 0.000 1.057 431 T CA 0.174 62.304 62.100 0.050 0.000 1.047 431 T CB 0.538 69.457 68.868 0.084 0.000 0.991 431 T HN 0.693 nan 8.240 nan 0.000 0.540 432 D N -0.348 120.087 120.400 0.059 0.000 2.539 432 D HA 0.316 4.958 4.640 0.002 0.000 0.276 432 D C 1.398 177.735 176.300 0.061 0.000 1.206 432 D CA -0.771 53.258 54.000 0.048 0.000 1.081 432 D CB -0.031 40.803 40.800 0.057 0.000 1.142 432 D HN 0.382 nan 8.370 nan 0.000 0.595 433 S N -1.083 114.651 115.700 0.057 0.000 2.420 433 S HA -0.154 4.318 4.470 0.002 0.000 0.237 433 S C 0.866 175.507 174.600 0.067 0.000 1.023 433 S CA 1.265 59.498 58.200 0.054 0.000 0.991 433 S CB -0.321 62.908 63.200 0.048 0.000 0.792 433 S HN 0.510 nan 8.310 nan 0.000 0.488 434 D N -0.001 120.468 120.400 0.116 0.000 2.342 434 D HA 0.263 4.904 4.640 0.002 0.000 0.221 434 D C 1.328 177.628 176.300 -0.000 0.000 1.101 434 D CA 0.475 54.551 54.000 0.127 0.000 0.837 434 D CB 0.314 41.300 40.800 0.311 0.000 0.938 434 D HN 0.473 nan 8.370 nan 0.000 0.508 435 G N 0.806 109.598 108.800 -0.014 0.000 2.162 435 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 435 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 435 G C 0.102 174.911 174.900 -0.152 0.000 0.976 435 G CA 0.048 45.092 45.100 -0.093 0.000 0.655 435 G HN 0.337 nan 8.290 nan 0.000 0.533 436 Y N 0.065 120.385 120.300 0.033 0.000 2.304 436 Y HA 0.555 5.106 4.550 0.002 0.000 0.327 436 Y C 0.728 176.655 175.900 0.044 0.000 1.209 436 Y CA 0.050 58.154 58.100 0.007 0.000 1.299 436 Y CB 0.632 39.058 38.460 -0.056 0.000 1.249 436 Y HN 0.438 nan 8.280 nan 0.000 0.519 437 Y N -0.758 119.626 120.300 0.140 0.000 2.581 437 Y HA 0.818 5.369 4.550 0.002 0.000 0.345 437 Y C -0.923 174.973 175.900 -0.007 0.000 1.036 437 Y CA -1.389 56.702 58.100 -0.015 0.000 1.042 437 Y CB 1.806 40.249 38.460 -0.028 0.000 1.289 437 Y HN 0.488 nan 8.280 nan 0.000 0.471 438 S N 1.661 117.283 115.700 -0.129 0.000 2.537 438 S HA 0.807 5.278 4.470 0.002 0.000 0.271 438 S C -1.955 172.599 174.600 -0.077 0.000 1.148 438 S CA -0.698 57.456 58.200 -0.078 0.000 0.868 438 S CB 1.162 64.340 63.200 -0.038 0.000 1.115 438 S HN 0.692 nan 8.310 nan 0.000 0.461 439 F N 0.757 120.890 119.950 0.304 0.000 2.599 439 F HA 0.694 5.222 4.527 0.002 0.000 0.311 439 F C 0.258 176.176 175.800 0.196 0.000 1.076 439 F CA -0.832 57.336 58.000 0.280 0.000 0.937 439 F CB 2.218 41.375 39.000 0.261 0.000 1.282 439 F HN 0.678 nan 8.300 nan 0.000 0.460 440 R N 0.932 121.646 120.500 0.356 0.000 2.711 440 R HA 0.782 5.123 4.340 0.002 0.000 0.284 440 R C -1.032 175.396 176.300 0.214 0.000 0.968 440 R CA -0.094 56.146 56.100 0.233 0.000 0.924 440 R CB 2.211 32.596 30.300 0.142 0.000 1.162 440 R HN 0.878 nan 8.270 nan 0.000 0.465 441 T N 2.113 116.781 114.554 0.190 0.000 2.661 441 T HA 0.398 4.749 4.350 0.002 0.000 0.305 441 T C -1.533 173.242 174.700 0.124 0.000 1.535 441 T CA -0.600 61.618 62.100 0.197 0.000 1.000 441 T CB 0.584 69.564 68.868 0.187 0.000 1.811 441 T HN 0.517 nan 8.240 nan 0.000 0.471 442 I N 0.161 120.768 120.570 0.060 0.000 2.525 442 I HA 0.746 4.917 4.170 0.002 0.000 0.301 442 I C -0.151 175.869 176.117 -0.161 0.000 0.992 442 I CA -0.988 60.239 61.300 -0.121 0.000 1.162 442 I CB 1.224 39.041 38.000 -0.305 0.000 1.332 442 I HN 0.565 nan 8.210 nan 0.000 0.458 443 K N 6.065 126.331 120.400 -0.223 0.000 2.412 443 K HA 0.308 4.629 4.320 0.002 0.000 0.284 443 K C -2.224 174.179 176.600 -0.329 0.000 1.046 443 K CA -1.276 54.788 56.287 -0.371 0.000 0.999 443 K CB 0.420 32.629 32.500 -0.486 0.000 0.941 443 K HN 0.513 nan 8.250 nan 0.000 0.474 444 P HA 0.110 nan 4.420 nan 0.000 0.274 444 P C -0.326 176.872 177.300 -0.170 0.000 1.246 444 P CA -0.444 62.533 63.100 -0.205 0.000 0.795 444 P CB 1.007 32.606 31.700 -0.167 0.000 1.006 445 G N 0.557 109.308 108.800 -0.081 0.000 2.509 445 G HA2 0.589 4.551 3.960 0.002 0.000 0.328 445 G HA3 0.589 4.551 3.960 0.002 0.000 0.328 445 G C -2.646 172.327 174.900 0.122 0.000 1.194 445 G CA -1.706 43.393 45.100 -0.002 0.000 0.967 445 G HN 0.354 nan 8.290 nan 0.000 0.488 446 P HA 0.303 nan 4.420 nan 0.000 0.274 446 P C -1.516 176.004 177.300 0.365 0.000 1.246 446 P CA -0.023 63.204 63.100 0.210 0.000 0.795 446 P CB 0.822 32.627 31.700 0.175 0.000 1.006 447 Y N -2.884 117.554 120.300 0.230 0.000 2.625 447 Y HA 0.748 5.299 4.550 0.003 0.000 0.338 447 Y C -3.102 172.703 175.900 -0.157 0.000 1.123 447 Y CA -3.068 55.025 58.100 -0.011 0.000 1.046 447 Y CB 0.766 39.138 38.460 -0.148 0.000 1.299 447 Y HN 0.179 nan 8.280 nan 0.000 0.464 448 P HA 0.332 nan 4.420 nan 0.000 0.287 448 P C -1.402 175.837 177.300 -0.101 0.000 1.279 448 P CA -0.061 62.549 63.100 -0.818 0.000 0.867 448 P CB 2.034 32.748 31.700 -1.643 0.000 1.127 449 W N 0.337 121.408 121.300 -0.382 0.000 3.025 449 W HA 0.457 5.118 4.660 0.001 0.000 0.343 449 W C -1.174 175.258 176.519 -0.144 0.000 1.246 449 W CA -1.259 55.993 57.345 -0.156 0.000 1.178 449 W CB 0.359 29.801 29.460 -0.029 0.000 1.463 449 W HN 0.187 nan 8.180 nan 0.000 0.578 450 R N 2.168 122.615 120.500 -0.090 0.000 2.825 450 R HA 0.174 4.515 4.340 0.002 0.000 0.261 450 R C -0.117 175.949 176.300 -0.389 0.000 1.341 450 R CA 0.030 55.990 56.100 -0.233 0.000 1.353 450 R CB 0.262 30.515 30.300 -0.079 0.000 1.191 450 R HN 0.543 nan 8.270 nan 0.000 0.590 451 N N 0.578 118.829 118.700 -0.748 0.000 3.251 451 N HA 0.113 4.854 4.740 0.002 0.000 0.227 451 N C 0.619 175.848 175.510 -0.469 0.000 1.084 451 N CA 0.343 52.934 53.050 -0.766 0.000 1.167 451 N CB 0.420 37.930 38.487 -1.629 0.000 1.548 451 N HN 0.360 nan 8.380 nan 0.000 0.592 452 G N -0.430 108.075 108.800 -0.490 0.000 2.535 452 G HA2 0.374 4.335 3.960 0.002 0.000 0.303 452 G HA3 0.374 4.335 3.960 0.002 0.000 0.303 452 G C -1.895 172.855 174.900 -0.251 0.000 1.237 452 G CA -0.844 44.090 45.100 -0.276 0.000 0.986 452 G HN 0.230 nan 8.290 nan 0.000 0.494 453 P HA 0.012 nan 4.420 nan 0.000 0.223 453 P C 0.387 177.626 177.300 -0.101 0.000 1.151 453 P CA 0.929 63.960 63.100 -0.115 0.000 0.787 453 P CB 0.375 32.035 31.700 -0.067 0.000 0.788 454 N N -0.015 118.637 118.700 -0.079 0.000 2.687 454 N HA 0.095 4.836 4.740 0.002 0.000 0.275 454 N C -1.613 173.917 175.510 0.033 0.000 1.789 454 N CA -0.245 52.815 53.050 0.015 0.000 0.806 454 N CB -0.211 38.347 38.487 0.119 0.000 1.256 454 N HN -0.292 nan 8.380 nan 0.000 0.500 455 D N 0.505 120.787 120.400 -0.197 0.000 2.217 455 D HA 0.353 4.994 4.640 0.002 0.000 0.243 455 D C -0.784 175.388 176.300 -0.213 0.000 1.054 455 D CA 0.106 54.020 54.000 -0.143 0.000 0.838 455 D CB 0.731 41.259 40.800 -0.454 0.000 1.162 455 D HN 0.259 nan 8.370 nan 0.000 0.472 456 W N 2.540 123.917 121.300 0.128 0.000 2.475 456 W HA 0.325 4.986 4.660 0.002 0.000 0.320 456 W C 0.383 176.926 176.519 0.040 0.000 1.022 456 W CA -0.893 56.510 57.345 0.097 0.000 1.240 456 W CB 0.996 30.461 29.460 0.008 0.000 1.328 456 W HN -0.096 nan 8.180 nan 0.000 0.439 457 R N 3.123 123.603 120.500 -0.034 0.000 2.679 457 R HA 0.209 4.551 4.340 0.002 0.000 0.268 457 R C -2.089 174.162 176.300 -0.081 0.000 1.044 457 R CA -2.187 53.740 56.100 -0.288 0.000 1.105 457 R CB -0.399 29.369 30.300 -0.887 0.000 0.989 457 R HN 0.151 nan 8.270 nan 0.000 0.447 458 P HA 0.133 nan 4.420 nan 0.000 0.277 458 P C -0.900 176.565 177.300 0.274 0.000 1.271 458 P CA -0.500 62.662 63.100 0.103 0.000 0.795 458 P CB 0.452 32.188 31.700 0.059 0.000 1.101 459 A N 1.649 124.613 122.820 0.240 0.000 2.524 459 A HA 0.344 4.666 4.320 0.002 0.000 0.250 459 A C 0.298 178.079 177.584 0.328 0.000 1.078 459 A CA 0.571 52.736 52.037 0.214 0.000 0.761 459 A CB -0.941 18.122 19.000 0.106 0.000 1.012 459 A HN 0.754 nan 8.150 nan 0.000 0.500 460 H N -0.098 119.037 119.070 0.107 0.000 3.017 460 H HA 0.633 5.190 4.556 0.002 0.000 0.346 460 H C -1.890 173.301 175.328 -0.228 0.000 1.286 460 H CA -1.208 54.723 56.048 -0.196 0.000 1.120 460 H CB 0.986 30.463 29.762 -0.475 0.000 1.860 460 H HN 0.415 nan 8.280 nan 0.000 0.542 461 I N 2.348 122.682 120.570 -0.394 0.000 2.406 461 I HA 0.153 4.324 4.170 0.002 0.000 0.290 461 I C 0.043 175.897 176.117 -0.437 0.000 0.999 461 I CA -0.590 60.492 61.300 -0.364 0.000 1.124 461 I CB 1.310 39.174 38.000 -0.226 0.000 1.289 461 I HN 0.414 nan 8.210 nan 0.000 0.441 462 H N 6.157 124.822 119.070 -0.676 0.000 2.722 462 H HA 0.248 4.805 4.556 0.002 0.000 0.328 462 H C -0.905 173.835 175.328 -0.979 0.000 1.067 462 H CA 0.391 55.883 56.048 -0.926 0.000 1.447 462 H CB 0.818 29.488 29.762 -1.820 0.000 1.469 462 H HN 0.285 nan 8.280 nan 0.000 0.544 463 F N 0.290 119.950 119.950 -0.483 0.000 2.507 463 F HA 0.450 4.979 4.527 0.003 0.000 0.327 463 F C 0.837 176.602 175.800 -0.058 0.000 1.068 463 F CA -0.598 57.248 58.000 -0.257 0.000 0.965 463 F CB 2.152 41.099 39.000 -0.088 0.000 1.192 463 F HN 0.519 nan 8.300 nan 0.000 0.476 464 G N 2.573 111.528 108.800 0.259 0.000 2.666 464 G HA2 0.682 4.643 3.960 0.002 0.000 0.303 464 G HA3 0.682 4.643 3.960 0.002 0.000 0.303 464 G C -1.746 173.280 174.900 0.210 0.000 1.412 464 G CA -0.434 44.836 45.100 0.283 0.000 0.979 464 G HN 0.406 nan 8.290 nan 0.000 0.507 465 I N 1.646 122.316 120.570 0.167 0.000 2.465 465 I HA 0.296 4.467 4.170 0.002 0.000 0.291 465 I C 1.310 177.491 176.117 0.105 0.000 1.014 465 I CA -0.579 60.797 61.300 0.127 0.000 1.093 465 I CB 2.329 40.389 38.000 0.099 0.000 1.267 465 I HN 0.561 nan 8.210 nan 0.000 0.431 466 S N 4.142 119.908 115.700 0.109 0.000 2.356 466 S HA 0.381 4.852 4.470 0.002 0.000 0.219 466 S C 1.110 175.778 174.600 0.113 0.000 1.036 466 S CA 0.564 58.849 58.200 0.141 0.000 0.965 466 S CB -0.498 62.849 63.200 0.246 0.000 0.864 466 S HN 1.417 nan 8.310 nan 0.000 0.471 467 G N 1.562 110.429 108.800 0.111 0.000 2.782 467 G HA2 -0.133 3.828 3.960 0.002 0.000 0.228 467 G HA3 -0.133 3.828 3.960 0.002 0.000 0.228 467 G C -2.371 172.583 174.900 0.090 0.000 1.372 467 G CA -0.282 44.867 45.100 0.083 0.000 0.862 467 G HN 0.393 nan 8.290 nan 0.000 0.547 468 P HA 0.206 nan 4.420 nan 0.000 0.245 468 P C 0.633 177.970 177.300 0.063 0.000 1.212 468 P CA 1.517 64.686 63.100 0.116 0.000 0.774 468 P CB 0.221 32.056 31.700 0.227 0.000 0.999 469 S N -1.431 114.230 115.700 -0.065 0.000 2.636 469 S HA 0.314 4.785 4.470 0.002 0.000 0.268 469 S C 0.840 175.359 174.600 -0.136 0.000 1.159 469 S CA -0.747 57.382 58.200 -0.118 0.000 0.815 469 S CB 0.020 63.062 63.200 -0.264 0.000 1.130 469 S HN -0.036 nan 8.310 nan 0.000 0.471 470 I N -1.006 119.505 120.570 -0.099 0.000 2.439 470 I HA 0.212 4.383 4.170 0.002 0.000 0.251 470 I C 2.312 178.356 176.117 -0.122 0.000 1.139 470 I CA 1.194 62.453 61.300 -0.068 0.000 1.438 470 I CB -0.892 37.092 38.000 -0.025 0.000 1.085 470 I HN 0.695 nan 8.210 nan 0.000 0.427 471 A N 1.917 124.606 122.820 -0.218 0.000 2.032 471 A HA -0.203 4.118 4.320 0.002 0.000 0.221 471 A C 2.395 179.808 177.584 -0.286 0.000 1.165 471 A CA 2.536 54.418 52.037 -0.259 0.000 0.645 471 A CB -1.224 17.547 19.000 -0.380 0.000 0.807 471 A HN 0.704 nan 8.150 nan 0.000 0.453 472 T N -3.243 111.111 114.554 -0.334 0.000 3.037 472 T HA 0.184 4.535 4.350 0.002 0.000 0.251 472 T C 0.831 175.491 174.700 -0.066 0.000 1.079 472 T CA 0.431 62.413 62.100 -0.197 0.000 1.067 472 T CB -0.228 68.521 68.868 -0.197 0.000 0.948 472 T HN 0.300 nan 8.240 nan 0.000 0.496 473 K N 1.739 122.112 120.400 -0.045 0.000 2.518 473 K HA 0.311 4.633 4.320 0.002 0.000 0.276 473 K C -0.771 175.850 176.600 0.035 0.000 0.974 473 K CA -0.281 56.019 56.287 0.021 0.000 0.986 473 K CB 0.006 32.526 32.500 0.034 0.000 0.901 473 K HN 0.392 nan 8.250 nan 0.000 0.497 474 L N 4.585 125.852 121.223 0.073 0.000 2.513 474 L HA 0.525 4.866 4.340 0.002 0.000 0.261 474 L C -1.682 175.267 176.870 0.131 0.000 0.945 474 L CA -0.387 54.508 54.840 0.092 0.000 0.848 474 L CB 1.540 43.661 42.059 0.103 0.000 1.334 474 L HN 0.780 nan 8.230 nan 0.000 0.407 475 I N 3.682 124.338 120.570 0.143 0.000 2.404 475 I HA 0.678 4.849 4.170 0.002 0.000 0.293 475 I C -0.018 176.195 176.117 0.160 0.000 0.992 475 I CA -0.042 61.369 61.300 0.184 0.000 1.149 475 I CB 2.076 40.213 38.000 0.228 0.000 1.315 475 I HN 0.780 nan 8.210 nan 0.000 0.446 476 T N 4.479 119.119 114.554 0.144 0.000 2.647 476 T HA 0.488 4.839 4.350 0.002 0.000 0.295 476 T C -1.586 173.098 174.700 -0.027 0.000 1.126 476 T CA -0.476 61.673 62.100 0.082 0.000 1.040 476 T CB 1.692 70.622 68.868 0.103 0.000 1.472 476 T HN 0.581 nan 8.240 nan 0.000 0.500 477 Q N 0.774 120.461 119.800 -0.189 0.000 2.394 477 Q HA 0.634 4.975 4.340 0.002 0.000 0.273 477 Q C -1.339 174.223 176.000 -0.730 0.000 1.089 477 Q CA -0.724 54.777 55.803 -0.503 0.000 0.812 477 Q CB 2.898 31.211 28.738 -0.708 0.000 1.353 477 Q HN 0.624 nan 8.270 nan 0.000 0.438 478 L N 2.047 122.690 121.223 -0.966 0.000 2.307 478 L HA 0.524 4.865 4.340 0.002 0.000 0.282 478 L C -1.535 174.513 176.870 -1.371 0.000 1.051 478 L CA -0.344 53.686 54.840 -1.349 0.000 0.804 478 L CB 0.588 41.849 42.059 -1.329 0.000 1.197 478 L HN 0.629 nan 8.230 nan 0.000 0.431 479 Y N 2.857 122.784 120.300 -0.620 0.000 2.631 479 Y HA 0.529 5.080 4.550 0.002 0.000 0.328 479 Y C -0.673 174.779 175.900 -0.746 0.000 1.118 479 Y CA -0.485 57.320 58.100 -0.491 0.000 1.206 479 Y CB 1.370 39.694 38.460 -0.227 0.000 1.337 479 Y HN 0.342 nan 8.280 nan 0.000 0.515 480 F N 0.185 120.133 119.950 -0.002 0.000 2.443 480 F HA 0.262 4.790 4.527 0.002 0.000 0.335 480 F C 0.259 176.081 175.800 0.036 0.000 1.104 480 F CA -1.281 56.654 58.000 -0.109 0.000 1.013 480 F CB 1.197 40.013 39.000 -0.307 0.000 1.136 480 F HN 0.395 nan 8.300 nan 0.000 0.470 481 E N 1.548 121.917 120.200 0.282 0.000 2.608 481 E HA 0.232 4.583 4.350 0.002 0.000 0.259 481 E C 1.140 177.857 176.600 0.195 0.000 0.951 481 E CA 1.099 57.638 56.400 0.233 0.000 0.945 481 E CB 0.159 30.024 29.700 0.275 0.000 0.916 481 E HN 0.933 nan 8.360 nan 0.000 0.477 482 G N 4.150 113.022 108.800 0.120 0.000 2.179 482 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 482 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 482 G C 0.053 174.989 174.900 0.059 0.000 0.977 482 G CA 0.190 45.338 45.100 0.081 0.000 0.641 482 G HN 0.744 nan 8.290 nan 0.000 0.533 483 D N 1.588 122.030 120.400 0.070 0.000 2.349 483 D HA 0.238 4.879 4.640 0.002 0.000 0.266 483 D C 0.186 176.490 176.300 0.006 0.000 1.293 483 D CA -1.099 52.930 54.000 0.048 0.000 0.926 483 D CB 1.139 41.994 40.800 0.092 0.000 1.090 483 D HN 0.244 nan 8.370 nan 0.000 0.502 484 P HA -0.144 nan 4.420 nan 0.000 0.221 484 P C 1.630 178.907 177.300 -0.037 0.000 1.145 484 P CA 0.668 63.753 63.100 -0.025 0.000 0.795 484 P CB 0.252 31.934 31.700 -0.031 0.000 0.775 485 L N -1.313 119.889 121.223 -0.035 0.000 2.376 485 L HA -0.063 4.278 4.340 0.002 0.000 0.219 485 L C 2.630 179.449 176.870 -0.085 0.000 1.133 485 L CA 0.564 55.382 54.840 -0.037 0.000 0.816 485 L CB -0.736 41.319 42.059 -0.005 0.000 0.933 485 L HN -0.111 nan 8.230 nan 0.000 0.449 486 I N 0.649 121.147 120.570 -0.121 0.000 2.127 486 I HA -0.219 3.952 4.170 0.002 0.000 0.241 486 I C -0.272 175.724 176.117 -0.200 0.000 1.075 486 I CA 1.534 62.689 61.300 -0.242 0.000 1.334 486 I CB -1.415 36.442 38.000 -0.239 0.000 1.040 486 I HN 0.216 nan 8.210 nan 0.000 0.405 487 P HA -0.118 nan 4.420 nan 0.000 0.225 487 P C 1.474 178.726 177.300 -0.079 0.000 1.148 487 P CA 1.465 64.505 63.100 -0.098 0.000 0.779 487 P CB -0.010 31.651 31.700 -0.064 0.000 0.780 488 M N -2.733 116.827 119.600 -0.067 0.000 2.382 488 M HA 0.069 4.550 4.480 0.002 0.000 0.247 488 M C 0.561 176.850 176.300 -0.018 0.000 1.104 488 M CA -0.113 55.168 55.300 -0.032 0.000 1.030 488 M CB 0.161 32.757 32.600 -0.007 0.000 1.424 488 M HN -0.104 nan 8.290 nan 0.000 0.486 489 C N 2.302 121.569 119.300 -0.054 0.000 2.585 489 C HA 0.206 4.667 4.460 0.002 0.000 0.406 489 C C -1.134 173.840 174.990 -0.025 0.000 1.312 489 C CA -1.470 57.534 59.018 -0.022 0.000 1.924 489 C CB 0.515 28.172 27.740 -0.137 0.000 2.578 489 C HN 0.264 nan 8.230 nan 0.000 0.580 490 P HA -0.029 nan 4.420 nan 0.000 0.219 490 P C 1.499 178.797 177.300 -0.003 0.000 1.150 490 P CA 1.375 64.511 63.100 0.060 0.000 0.814 490 P CB 0.024 31.810 31.700 0.144 0.000 0.787 491 I N -1.196 119.310 120.570 -0.107 0.000 2.315 491 I HA -0.184 3.987 4.170 0.002 0.000 0.248 491 I C 2.072 178.063 176.117 -0.210 0.000 1.117 491 I CA 1.204 62.311 61.300 -0.321 0.000 1.404 491 I CB -0.406 37.267 38.000 -0.544 0.000 1.071 491 I HN -0.163 nan 8.210 nan 0.000 0.419 492 V N 0.643 120.424 119.914 -0.221 0.000 2.244 492 V HA -0.257 3.864 4.120 0.002 0.000 0.244 492 V C 2.041 178.042 176.094 -0.155 0.000 1.042 492 V CA 1.668 63.826 62.300 -0.236 0.000 1.006 492 V CB -0.703 30.892 31.823 -0.380 0.000 0.641 492 V HN 0.336 nan 8.190 nan 0.000 0.446 493 K N 1.305 121.634 120.400 -0.119 0.000 2.589 493 K HA -0.107 4.214 4.320 0.002 0.000 0.195 493 K C 2.034 178.608 176.600 -0.044 0.000 1.040 493 K CA 1.166 57.405 56.287 -0.079 0.000 0.950 493 K CB -0.330 32.137 32.500 -0.054 0.000 0.781 493 K HN 0.685 nan 8.250 nan 0.000 0.486 494 S N 0.315 115.995 115.700 -0.034 0.000 2.481 494 S HA -0.017 4.455 4.470 0.002 0.000 0.231 494 S C 0.843 175.432 174.600 -0.019 0.000 0.996 494 S CA 0.235 58.443 58.200 0.012 0.000 0.942 494 S CB -0.230 63.008 63.200 0.062 0.000 0.768 494 S HN 0.156 nan 8.310 nan 0.000 0.520 495 I N 1.942 122.469 120.570 -0.072 0.000 2.312 495 I HA 0.336 4.507 4.170 0.002 0.000 0.291 495 I C 1.321 177.356 176.117 -0.135 0.000 1.031 495 I CA -0.390 60.831 61.300 -0.132 0.000 1.293 495 I CB 1.281 39.165 38.000 -0.194 0.000 1.403 495 I HN 0.211 nan 8.210 nan 0.000 0.484 496 A N 5.371 128.121 122.820 -0.116 0.000 1.970 496 A HA -0.106 4.215 4.320 0.002 0.000 0.216 496 A C 1.092 178.609 177.584 -0.111 0.000 1.170 496 A CA 0.735 52.721 52.037 -0.084 0.000 0.645 496 A CB -0.351 18.625 19.000 -0.040 0.000 0.816 496 A HN 0.810 nan 8.150 nan 0.000 0.447 497 N N 0.561 119.150 118.700 -0.186 0.000 2.408 497 N HA 0.207 4.948 4.740 0.002 0.000 0.257 497 N C -1.623 173.747 175.510 -0.233 0.000 1.064 497 N CA -1.702 51.237 53.050 -0.186 0.000 0.952 497 N CB 1.439 39.790 38.487 -0.227 0.000 1.093 497 N HN 0.035 nan 8.380 nan 0.000 0.490 498 P HA -0.181 nan 4.420 nan 0.000 0.219 498 P C 0.184 177.412 177.300 -0.121 0.000 1.146 498 P CA 1.351 64.383 63.100 -0.114 0.000 0.808 498 P CB 0.303 31.966 31.700 -0.061 0.000 0.779 499 E N 0.076 120.219 120.200 -0.095 0.000 2.268 499 E HA -0.064 4.287 4.350 0.002 0.000 0.195 499 E C 2.221 178.715 176.600 -0.177 0.000 0.995 499 E CA 0.905 57.286 56.400 -0.030 0.000 0.836 499 E CB -0.383 29.415 29.700 0.163 0.000 0.763 499 E HN 0.254 nan 8.360 nan 0.000 0.491 500 A N 0.718 123.131 122.820 -0.679 0.000 1.968 500 A HA -0.092 4.229 4.320 0.002 0.000 0.217 500 A C 2.405 179.750 177.584 -0.398 0.000 1.169 500 A CA 0.727 52.177 52.037 -0.978 0.000 0.638 500 A CB -0.323 17.724 19.000 -1.590 0.000 0.812 500 A HN 0.110 nan 8.150 nan 0.000 0.446 501 V N 0.114 119.863 119.914 -0.275 0.000 2.343 501 V HA -0.257 3.864 4.120 0.002 0.000 0.247 501 V C 2.616 178.685 176.094 -0.042 0.000 1.051 501 V CA 1.890 64.106 62.300 -0.141 0.000 1.036 501 V CB -0.767 30.969 31.823 -0.144 0.000 0.654 501 V HN 0.516 nan 8.190 nan 0.000 0.451 502 Q N -0.085 119.698 119.800 -0.028 0.000 2.197 502 Q HA -0.269 4.073 4.340 0.002 0.000 0.207 502 Q C 2.168 178.211 176.000 0.073 0.000 0.984 502 Q CA 1.583 57.405 55.803 0.031 0.000 0.869 502 Q CB -0.418 28.345 28.738 0.042 0.000 0.906 502 Q HN 0.684 nan 8.270 nan 0.000 0.426 503 Q N -0.576 119.269 119.800 0.074 0.000 2.472 503 Q HA 0.056 4.397 4.340 0.002 0.000 0.208 503 Q C 1.334 177.439 176.000 0.175 0.000 0.958 503 Q CA 0.245 56.113 55.803 0.108 0.000 0.932 503 Q CB 0.335 29.149 28.738 0.127 0.000 1.007 503 Q HN 0.331 nan 8.270 nan 0.000 0.508 504 L N 0.168 121.500 121.223 0.180 0.000 2.693 504 L HA 0.261 4.602 4.340 0.002 0.000 0.235 504 L C 0.148 177.129 176.870 0.184 0.000 1.127 504 L CA -0.074 54.914 54.840 0.246 0.000 0.914 504 L CB 0.571 42.744 42.059 0.190 0.000 1.193 504 L HN 0.104 nan 8.230 nan 0.000 0.502 505 I N 1.100 121.777 120.570 0.178 0.000 2.301 505 I HA 0.211 4.382 4.170 0.002 0.000 0.292 505 I C 0.749 176.949 176.117 0.137 0.000 1.046 505 I CA -0.189 61.178 61.300 0.111 0.000 1.282 505 I CB 1.284 39.345 38.000 0.102 0.000 1.409 505 I HN -0.009 nan 8.210 nan 0.000 0.484 506 A N 8.203 131.033 122.820 0.015 0.000 2.388 506 A HA 0.453 4.774 4.320 0.002 0.000 0.257 506 A C -0.055 177.710 177.584 0.302 0.000 1.095 506 A CA -0.436 51.703 52.037 0.170 0.000 0.791 506 A CB 0.345 19.300 19.000 -0.075 0.000 1.029 506 A HN 0.641 nan 8.150 nan 0.000 0.489 507 K N 1.780 122.373 120.400 0.321 0.000 2.156 507 K HA 0.406 4.727 4.320 0.002 0.000 0.254 507 K C -0.846 175.822 176.600 0.113 0.000 0.950 507 K CA -1.008 55.429 56.287 0.252 0.000 0.849 507 K CB 1.812 34.393 32.500 0.135 0.000 1.100 507 K HN 0.517 nan 8.250 nan 0.000 0.434 508 L N 2.106 123.285 121.223 -0.073 0.000 2.540 508 L HA -0.040 4.302 4.340 0.002 0.000 0.276 508 L C -0.246 176.471 176.870 -0.254 0.000 1.212 508 L CA 1.054 55.620 54.840 -0.458 0.000 0.893 508 L CB -0.168 41.745 42.059 -0.244 0.000 1.138 508 L HN 0.568 nan 8.230 nan 0.000 0.491 509 D N 4.819 125.050 120.400 -0.282 0.000 2.378 509 D HA 0.155 4.797 4.640 0.002 0.000 0.265 509 D C 0.677 176.914 176.300 -0.106 0.000 1.229 509 D CA -0.367 53.561 54.000 -0.120 0.000 0.914 509 D CB 0.738 41.503 40.800 -0.058 0.000 1.140 509 D HN 0.438 nan 8.370 nan 0.000 0.516 510 M N 1.243 120.792 119.600 -0.085 0.000 2.374 510 M HA -0.006 4.475 4.480 0.002 0.000 0.264 510 M C 1.200 177.476 176.300 -0.041 0.000 1.067 510 M CA 0.647 55.909 55.300 -0.063 0.000 1.103 510 M CB -0.483 32.089 32.600 -0.047 0.000 1.402 510 M HN 0.332 nan 8.290 nan 0.000 0.444 511 N N -0.063 118.616 118.700 -0.034 0.000 2.409 511 N HA -0.080 4.662 4.740 0.002 0.000 0.179 511 N C 0.903 176.398 175.510 -0.025 0.000 1.032 511 N CA 0.713 53.748 53.050 -0.026 0.000 0.898 511 N CB -0.203 38.270 38.487 -0.022 0.000 0.971 511 N HN 0.334 nan 8.380 nan 0.000 0.441 512 N N 0.366 119.051 118.700 -0.026 0.000 2.236 512 N HA 0.165 4.906 4.740 0.002 0.000 0.196 512 N C -0.253 175.252 175.510 -0.009 0.000 1.114 512 N CA -0.168 52.871 53.050 -0.018 0.000 0.859 512 N CB 0.397 38.878 38.487 -0.011 0.000 0.982 512 N HN 0.138 nan 8.380 nan 0.000 0.493 513 A N 0.171 122.982 122.820 -0.017 0.000 2.386 513 A HA 0.326 4.647 4.320 0.002 0.000 0.248 513 A C -0.041 177.543 177.584 0.000 0.000 1.082 513 A CA -0.297 51.736 52.037 -0.007 0.000 0.789 513 A CB 0.190 19.177 19.000 -0.022 0.000 1.025 513 A HN 0.198 nan 8.150 nan 0.000 0.490 514 N N 1.826 120.532 118.700 0.010 0.000 2.414 514 N HA 0.385 5.126 4.740 0.002 0.000 0.256 514 N C -2.785 172.728 175.510 0.005 0.000 1.029 514 N CA -1.362 51.694 53.050 0.009 0.000 0.948 514 N CB 0.899 39.396 38.487 0.017 0.000 1.102 514 N HN 0.304 nan 8.380 nan 0.000 0.496 515 P HA 0.077 nan 4.420 nan 0.000 0.265 515 P C 0.331 177.632 177.300 0.002 0.000 1.193 515 P CA 0.042 63.142 63.100 -0.001 0.000 0.765 515 P CB 0.431 32.129 31.700 -0.003 0.000 0.823 516 M N -0.725 118.876 119.600 0.001 0.000 2.943 516 M HA -0.224 4.257 4.480 0.002 0.000 0.198 516 M C 0.197 176.500 176.300 0.005 0.000 0.606 516 M CA 1.350 56.651 55.300 0.002 0.000 0.744 516 M CB -2.420 30.181 32.600 0.001 0.000 2.671 516 M HN 0.488 nan 8.290 nan 0.000 0.342 517 D N 0.010 120.415 120.400 0.007 0.000 3.093 517 D HA 0.286 4.927 4.640 0.002 0.000 0.206 517 D C 0.217 176.527 176.300 0.016 0.000 1.512 517 D CA 1.654 55.661 54.000 0.012 0.000 1.420 517 D CB 0.726 41.535 40.800 0.015 0.000 1.166 517 D HN 0.598 nan 8.370 nan 0.000 0.285 518 C N 0.521 119.835 119.300 0.022 0.000 3.173 518 C HA 0.811 5.272 4.460 0.002 0.000 0.310 518 C C -0.039 174.971 174.990 0.033 0.000 1.306 518 C CA -1.260 57.778 59.018 0.033 0.000 1.426 518 C CB 0.480 28.250 27.740 0.050 0.000 1.800 518 C HN 0.358 nan 8.230 nan 0.000 0.470 519 L N 1.522 122.772 121.223 0.045 0.000 2.448 519 L HA 0.803 5.145 4.340 0.002 0.000 0.258 519 L C 0.613 177.515 176.870 0.052 0.000 1.104 519 L CA -0.245 54.609 54.840 0.024 0.000 0.800 519 L CB 1.246 43.321 42.059 0.026 0.000 1.241 519 L HN 1.067 nan 8.230 nan 0.000 0.472 520 A N 0.103 122.913 122.820 -0.016 0.000 2.435 520 A HA 0.726 5.047 4.320 0.002 0.000 0.304 520 A C -1.802 175.710 177.584 -0.121 0.000 1.064 520 A CA -0.348 51.715 52.037 0.044 0.000 0.727 520 A CB 1.172 20.194 19.000 0.036 0.000 1.284 520 A HN 0.480 nan 8.150 nan 0.000 0.415 521 Y N 0.077 120.473 120.300 0.160 0.000 2.509 521 Y HA 0.730 5.281 4.550 0.001 0.000 0.341 521 Y C 0.383 176.381 175.900 0.164 0.000 1.038 521 Y CA -0.454 57.754 58.100 0.180 0.000 1.089 521 Y CB 1.960 40.572 38.460 0.254 0.000 1.241 521 Y HN 0.759 nan 8.280 nan 0.000 0.468 522 R N 2.117 122.787 120.500 0.284 0.000 2.562 522 R HA 0.577 4.918 4.340 0.002 0.000 0.298 522 R C -2.350 174.145 176.300 0.325 0.000 0.961 522 R CA -0.927 55.307 56.100 0.223 0.000 0.881 522 R CB 0.596 30.972 30.300 0.127 0.000 1.159 522 R HN 0.538 nan 8.270 nan 0.000 0.450 523 F N 4.194 124.186 119.950 0.071 0.000 2.941 523 F HA 0.398 4.926 4.527 0.001 0.000 0.359 523 F C -1.503 174.341 175.800 0.073 0.000 1.231 523 F CA -0.911 57.112 58.000 0.038 0.000 1.089 523 F CB 1.308 40.299 39.000 -0.015 0.000 1.407 523 F HN 0.544 nan 8.300 nan 0.000 0.538 524 D N 6.555 126.677 120.400 -0.463 0.000 2.175 524 D HA 0.499 5.140 4.640 0.002 0.000 0.248 524 D C -0.157 175.764 176.300 -0.631 0.000 1.047 524 D CA 0.036 53.802 54.000 -0.390 0.000 0.883 524 D CB 2.633 43.305 40.800 -0.213 0.000 1.180 524 D HN 0.402 nan 8.370 nan 0.000 0.438 525 I N 0.979 121.290 120.570 -0.432 0.000 2.441 525 I HA 0.268 4.439 4.170 0.002 0.000 0.295 525 I C -0.397 175.611 176.117 -0.182 0.000 0.994 525 I CA -1.004 60.072 61.300 -0.374 0.000 1.144 525 I CB 2.095 39.912 38.000 -0.304 0.000 1.314 525 I HN -0.076 nan 8.210 nan 0.000 0.445 526 V N 6.656 126.500 119.914 -0.117 0.000 2.417 526 V HA 0.441 4.563 4.120 0.002 0.000 0.291 526 V C 0.203 176.290 176.094 -0.011 0.000 1.024 526 V CA -0.598 61.666 62.300 -0.060 0.000 0.861 526 V CB 1.491 33.276 31.823 -0.063 0.000 0.985 526 V HN 0.490 nan 8.190 nan 0.000 0.436 527 L N 3.668 124.900 121.223 0.014 0.000 2.448 527 L HA 0.590 4.931 4.340 0.002 0.000 0.258 527 L C 0.739 177.649 176.870 0.068 0.000 1.104 527 L CA -0.991 53.880 54.840 0.051 0.000 0.800 527 L CB 0.760 42.856 42.059 0.060 0.000 1.241 527 L HN 0.554 nan 8.230 nan 0.000 0.472 528 R N 0.073 120.631 120.500 0.096 0.000 2.698 528 R HA 0.159 4.500 4.340 0.002 0.000 0.266 528 R C 0.261 176.676 176.300 0.193 0.000 1.026 528 R CA -0.023 56.151 56.100 0.125 0.000 1.102 528 R CB 0.035 30.430 30.300 0.158 0.000 0.978 528 R HN 0.794 nan 8.270 nan 0.000 0.436 529 G N 0.927 109.789 108.800 0.104 0.000 2.527 529 G HA2 0.033 3.994 3.960 0.002 0.000 0.248 529 G HA3 0.033 3.994 3.960 0.002 0.000 0.248 529 G C -0.799 174.327 174.900 0.377 0.000 1.231 529 G CA -0.395 44.837 45.100 0.221 0.000 0.838 529 G HN 0.520 nan 8.290 nan 0.000 0.570 530 Q N 0.126 120.116 119.800 0.317 0.000 2.347 530 Q HA 0.423 4.764 4.340 0.002 0.000 0.262 530 Q C 0.201 176.073 176.000 -0.215 0.000 0.980 530 Q CA -0.742 54.969 55.803 -0.153 0.000 0.867 530 Q CB 0.831 29.458 28.738 -0.185 0.000 1.242 530 Q HN 0.714 nan 8.270 nan 0.000 0.453 531 R N 0.562 120.893 120.500 -0.280 0.000 2.828 531 R HA 0.728 5.069 4.340 0.002 0.000 0.264 531 R C -0.534 175.573 176.300 -0.322 0.000 1.022 531 R CA -0.846 55.053 56.100 -0.335 0.000 1.021 531 R CB 0.445 30.571 30.300 -0.289 0.000 1.163 531 R HN 0.299 nan 8.270 nan 0.000 0.494 532 K N 0.530 120.760 120.400 -0.285 0.000 2.319 532 K HA 0.189 4.510 4.320 0.002 0.000 0.265 532 K C 0.284 176.711 176.600 -0.289 0.000 1.000 532 K CA 0.065 56.211 56.287 -0.234 0.000 0.943 532 K CB -0.246 32.153 32.500 -0.169 0.000 0.950 532 K HN 0.784 nan 8.250 nan 0.000 0.485 533 T N -0.018 114.406 114.554 -0.216 0.000 2.926 533 T HA 0.444 4.795 4.350 0.002 0.000 0.307 533 T C 0.052 174.649 174.700 -0.171 0.000 1.059 533 T CA 0.052 62.034 62.100 -0.196 0.000 1.122 533 T CB 0.080 68.894 68.868 -0.090 0.000 0.972 533 T HN 1.034 nan 8.240 nan 0.000 0.545 534 H N -0.446 118.617 119.070 -0.012 0.000 2.930 534 H HA 0.444 5.001 4.556 0.002 0.000 0.371 534 H C -0.297 175.103 175.328 0.121 0.000 1.169 534 H CA -2.846 53.172 56.048 -0.051 0.000 1.157 534 H CB -0.126 29.602 29.762 -0.057 0.000 1.789 534 H HN 0.632 nan 8.280 nan 0.000 0.547 535 F N -1.029 119.008 119.950 0.145 0.000 3.079 535 F HA -0.248 4.280 4.527 0.002 0.000 0.274 535 F C 0.202 176.041 175.800 0.066 0.000 0.940 535 F CA 1.126 59.162 58.000 0.061 0.000 0.932 535 F CB -1.402 37.596 39.000 -0.004 0.000 0.891 535 F HN 0.647 nan 8.300 nan 0.000 0.722 536 E N 1.048 121.362 120.200 0.191 0.000 2.259 536 E HA 0.160 4.511 4.350 0.002 0.000 0.281 536 E C 0.808 177.461 176.600 0.088 0.000 1.027 536 E CA -0.384 56.093 56.400 0.127 0.000 0.838 536 E CB 0.440 30.191 29.700 0.085 0.000 1.066 536 E HN 0.292 nan 8.360 nan 0.000 0.401 537 N N 0.995 119.741 118.700 0.076 0.000 2.708 537 N HA -0.241 4.500 4.740 0.002 0.000 0.251 537 N C -0.587 174.958 175.510 0.059 0.000 1.123 537 N CA 1.091 54.174 53.050 0.055 0.000 0.739 537 N CB -1.775 36.736 38.487 0.040 0.000 1.113 537 N HN 0.602 nan 8.380 nan 0.000 0.561 538 C N 0.000 119.351 119.300 0.086 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.083 59.018 0.109 0.000 1.963 538 C CB 0.000 27.785 27.740 0.075 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568