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 2iuu_1_E DATA FIRST_RESID 315 DATA SEQUENCE LPPLSLLDPA EVKQKSYSPE SLEAMSRLLE IKLKEFGVEV SVDSVHPGPV DATA SEQUENCE ITRFEIQPAA GVKVSRISNL AKDLARSLAV ISVRVVEVIP GKTTVGIEIP DATA SEQUENCE NEDRQMVRFS EVLSSPEYDE HKSTVPLALG HDIGGRPIIT DLAKMPHLLV DATA SEQUENCE AGTTGSGKSV GVNAMLLSIL FKSTPSEARL IMIDPKMLEL SIYEGIPHLL DATA SEQUENCE CPVVTDMKEA ANALRWSVAE MERRYRLMAA MGVRNLAGFN RKVKDAEEAG DATA SEQUENCE TPLTDPLFRR ESPDDEPPQL STLPTIVVVV DEFADMMMIV GKKVEELIAR DATA SEQUENCE IAQKARAAGI HLILATQRPS VDVITGLIKA NIPTRIAFQV SSKIDSRTIL DATA SEQUENCE DQGGAEQLLG HGDMLYLPPG TGLPIRVHGA FVSDDEVHRV VEAWKLRGAP DATA SEQUENCE DYIEDILA 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 315 L HA 0.000 nan 4.340 nan 0.000 0.249 315 L C 0.000 176.721 176.870 -0.248 0.000 1.165 315 L CA 0.000 54.689 54.840 -0.252 0.000 0.813 315 L CB 0.000 42.066 42.059 0.012 0.000 0.961 316 P HA 0.096 nan 4.420 nan 0.000 0.263 316 P C -2.689 174.665 177.300 0.090 0.000 1.175 316 P CA -0.481 62.509 63.100 -0.182 0.000 0.761 316 P CB -0.459 31.062 31.700 -0.297 0.000 0.794 317 P HA 0.185 nan 4.420 nan 0.000 0.285 317 P C 0.932 178.184 177.300 -0.081 0.000 1.259 317 P CA -0.407 62.687 63.100 -0.010 0.000 0.794 317 P CB 1.132 32.816 31.700 -0.027 0.000 0.940 318 L N 1.630 122.685 121.223 -0.280 0.000 2.642 318 L HA -0.121 4.220 4.340 0.000 0.000 0.236 318 L C 2.015 178.742 176.870 -0.238 0.000 1.169 318 L CA 0.852 55.390 54.840 -0.504 0.000 0.851 318 L CB -0.835 40.951 42.059 -0.455 0.000 0.968 318 L HN 0.376 nan 8.230 nan 0.000 0.453 319 S N 0.144 115.775 115.700 -0.115 0.000 2.474 319 S HA -0.061 4.409 4.470 0.000 0.000 0.235 319 S C 1.827 176.422 174.600 -0.009 0.000 0.997 319 S CA 0.817 58.985 58.200 -0.053 0.000 0.949 319 S CB -0.156 63.025 63.200 -0.033 0.000 0.766 319 S HN 0.394 nan 8.310 nan 0.000 0.517 320 L N 0.822 122.064 121.223 0.031 0.000 2.465 320 L HA 0.117 4.457 4.340 0.000 0.000 0.224 320 L C 0.389 177.323 176.870 0.107 0.000 1.145 320 L CA 0.473 55.369 54.840 0.094 0.000 0.834 320 L CB -0.384 41.783 42.059 0.180 0.000 0.944 320 L HN 0.221 nan 8.230 nan 0.000 0.451 321 L N 0.021 121.282 121.223 0.064 0.000 2.326 321 L HA 0.190 4.530 4.340 0.000 0.000 0.278 321 L C -0.108 176.793 176.870 0.051 0.000 1.092 321 L CA -0.824 54.060 54.840 0.074 0.000 0.810 321 L CB 0.630 42.690 42.059 0.002 0.000 1.153 321 L HN -0.006 nan 8.230 nan 0.000 0.439 322 D N 3.251 123.701 120.400 0.083 0.000 2.449 322 D HA 0.104 4.744 4.640 0.000 0.000 0.236 322 D C -2.160 174.175 176.300 0.057 0.000 1.149 322 D CA -0.641 53.404 54.000 0.074 0.000 0.878 322 D CB 0.361 41.224 40.800 0.105 0.000 1.198 322 D HN 0.236 nan 8.370 nan 0.000 0.446 323 P HA 0.196 nan 4.420 nan 0.000 0.274 323 P C -0.928 176.399 177.300 0.043 0.000 1.237 323 P CA -0.489 62.629 63.100 0.030 0.000 0.793 323 P CB 0.569 32.281 31.700 0.021 0.000 0.977 324 A N 2.188 125.031 122.820 0.040 0.000 2.476 324 A HA 0.057 4.377 4.320 0.000 0.000 0.275 324 A C 0.290 177.899 177.584 0.041 0.000 1.133 324 A CA -0.029 52.039 52.037 0.052 0.000 0.797 324 A CB -0.854 18.179 19.000 0.054 0.000 1.081 324 A HN 0.523 nan 8.150 nan 0.000 0.510 325 E N 1.514 121.739 120.200 0.042 0.000 2.418 325 E HA 0.164 4.514 4.350 0.000 0.000 0.261 325 E C -0.169 176.445 176.600 0.023 0.000 1.070 325 E CA -0.458 55.958 56.400 0.026 0.000 0.931 325 E CB 0.495 30.205 29.700 0.017 0.000 0.954 325 E HN 0.440 nan 8.360 nan 0.000 0.439 326 V N 3.289 123.211 119.914 0.013 0.000 2.536 326 V HA -0.155 3.965 4.120 0.000 0.000 0.287 326 V C 0.739 176.841 176.094 0.013 0.000 0.979 326 V CA 0.653 62.960 62.300 0.011 0.000 1.161 326 V CB -1.248 30.577 31.823 0.003 0.000 0.915 326 V HN 0.594 nan 8.190 nan 0.000 0.467 327 K N 4.349 124.761 120.400 0.021 0.000 2.034 327 K HA 0.076 4.396 4.320 0.000 0.000 0.225 327 K C 0.350 176.960 176.600 0.018 0.000 1.190 327 K CA 0.149 56.452 56.287 0.027 0.000 1.152 327 K CB -0.099 32.423 32.500 0.037 0.000 1.300 327 K HN 0.692 nan 8.250 nan 0.000 0.268 328 Q N 3.837 123.641 119.800 0.006 0.000 2.815 328 Q HA -0.034 4.306 4.340 0.000 0.000 0.235 328 Q C 0.093 176.083 176.000 -0.017 0.000 1.354 328 Q CA -0.350 55.446 55.803 -0.012 0.000 0.953 328 Q CB 0.322 29.045 28.738 -0.025 0.000 1.613 328 Q HN 0.607 nan 8.270 nan 0.000 0.572 329 K N 0.146 120.551 120.400 0.008 0.000 3.908 329 K HA 0.333 4.653 4.320 0.000 0.000 0.232 329 K C -0.379 176.215 176.600 -0.010 0.000 1.059 329 K CA 0.585 56.902 56.287 0.051 0.000 1.818 329 K CB -0.877 31.695 32.500 0.120 0.000 2.817 329 K HN 0.513 nan 8.250 nan 0.000 0.754 330 S N -0.739 115.028 115.700 0.113 0.000 3.162 330 S HA -0.188 4.283 4.470 0.000 0.000 0.840 330 S C -1.148 173.464 174.600 0.020 0.000 0.985 330 S CA 0.143 58.406 58.200 0.104 0.000 1.295 330 S CB -2.484 60.731 63.200 0.024 0.000 1.006 330 S HN 0.423 nan 8.310 nan 0.000 0.370 331 Y N 2.492 122.790 120.300 -0.003 0.000 2.345 331 Y HA 0.538 5.088 4.550 0.000 0.000 0.331 331 Y C 1.056 176.956 175.900 0.000 0.000 0.959 331 Y CA -0.464 57.638 58.100 0.004 0.000 1.204 331 Y CB 1.610 40.075 38.460 0.008 0.000 1.135 331 Y HN 1.031 nan 8.280 nan 0.000 0.477 332 S N 3.364 119.113 115.700 0.080 0.000 2.599 332 S HA -0.052 4.418 4.470 0.000 0.000 0.303 332 S C -1.875 172.767 174.600 0.070 0.000 1.267 332 S CA -0.839 57.394 58.200 0.055 0.000 1.055 332 S CB 0.781 63.997 63.200 0.027 0.000 0.790 332 S HN 0.485 nan 8.310 nan 0.000 0.500 333 P HA -0.215 nan 4.420 nan 0.000 0.218 333 P C 1.348 178.673 177.300 0.042 0.000 1.146 333 P CA 1.861 64.981 63.100 0.034 0.000 0.820 333 P CB -0.058 31.653 31.700 0.018 0.000 0.778 334 E N -1.382 118.844 120.200 0.043 0.000 2.072 334 E HA -0.080 4.270 4.350 0.000 0.000 0.190 334 E C 1.894 178.532 176.600 0.064 0.000 0.982 334 E CA 1.036 57.462 56.400 0.044 0.000 0.803 334 E CB -1.023 28.697 29.700 0.032 0.000 0.755 334 E HN 0.085 nan 8.360 nan 0.000 0.453 335 S N 1.525 117.274 115.700 0.081 0.000 2.353 335 S HA -0.113 4.357 4.470 0.000 0.000 0.222 335 S C 2.051 176.740 174.600 0.148 0.000 1.035 335 S CA 1.179 59.449 58.200 0.116 0.000 1.025 335 S CB -0.373 62.917 63.200 0.150 0.000 0.902 335 S HN 0.203 nan 8.310 nan 0.000 0.440 336 L N 1.283 122.595 121.223 0.148 0.000 2.042 336 L HA -0.140 4.200 4.340 0.000 0.000 0.210 336 L C 2.751 179.717 176.870 0.160 0.000 1.076 336 L CA 1.358 56.285 54.840 0.144 0.000 0.749 336 L CB -0.538 41.545 42.059 0.041 0.000 0.893 336 L HN 0.358 nan 8.230 nan 0.000 0.432 337 E N 0.167 120.429 120.200 0.103 0.000 2.204 337 E HA -0.190 4.160 4.350 0.000 0.000 0.194 337 E C 2.129 178.782 176.600 0.089 0.000 0.989 337 E CA 1.066 57.520 56.400 0.089 0.000 0.824 337 E CB 0.182 29.915 29.700 0.054 0.000 0.756 337 E HN 0.475 nan 8.360 nan 0.000 0.477 338 A N 0.886 123.759 122.820 0.088 0.000 1.872 338 A HA -0.170 4.150 4.320 0.000 0.000 0.214 338 A C 2.096 179.718 177.584 0.063 0.000 1.187 338 A CA 1.493 53.569 52.037 0.066 0.000 0.614 338 A CB -0.462 18.575 19.000 0.061 0.000 0.826 338 A HN 0.268 nan 8.150 nan 0.000 0.442 339 M N 0.461 120.122 119.600 0.101 0.000 2.149 339 M HA -0.095 4.385 4.480 0.000 0.000 0.261 339 M C 2.101 178.382 176.300 -0.031 0.000 1.064 339 M CA 2.081 57.409 55.300 0.048 0.000 1.102 339 M CB -0.713 31.979 32.600 0.154 0.000 1.369 339 M HN 0.313 nan 8.290 nan 0.000 0.408 340 S N -0.009 115.768 115.700 0.127 0.000 2.359 340 S HA -0.152 4.319 4.470 0.000 0.000 0.224 340 S C 1.931 176.544 174.600 0.021 0.000 1.035 340 S CA 1.440 59.711 58.200 0.117 0.000 1.018 340 S CB -0.311 63.009 63.200 0.200 0.000 0.876 340 S HN 0.416 nan 8.310 nan 0.000 0.448 341 R N 1.115 121.631 120.500 0.027 0.000 2.115 341 R HA 0.207 4.548 4.340 0.000 0.000 0.226 341 R C 2.150 178.441 176.300 -0.016 0.000 1.100 341 R CA 0.592 56.697 56.100 0.009 0.000 0.980 341 R CB -1.013 29.296 30.300 0.016 0.000 0.875 341 R HN 0.355 nan 8.270 nan 0.000 0.445 342 L N -0.035 121.171 121.223 -0.028 0.000 2.017 342 L HA -0.189 4.152 4.340 0.000 0.000 0.208 342 L C 2.118 178.948 176.870 -0.066 0.000 1.073 342 L CA 1.478 56.292 54.840 -0.043 0.000 0.745 342 L CB -0.383 41.648 42.059 -0.046 0.000 0.894 342 L HN 0.266 nan 8.230 nan 0.000 0.432 343 L N -0.106 121.044 121.223 -0.123 0.000 1.971 343 L HA -0.328 4.012 4.340 0.000 0.000 0.215 343 L C 2.538 179.375 176.870 -0.056 0.000 1.072 343 L CA 1.872 56.627 54.840 -0.141 0.000 0.758 343 L CB -0.311 41.584 42.059 -0.274 0.000 0.889 343 L HN 0.368 nan 8.230 nan 0.000 0.433 344 E N -0.221 119.956 120.200 -0.037 0.000 2.086 344 E HA -0.294 4.056 4.350 0.000 0.000 0.200 344 E C 2.126 178.723 176.600 -0.006 0.000 1.012 344 E CA 1.654 58.051 56.400 -0.006 0.000 0.812 344 E CB -0.110 29.592 29.700 0.004 0.000 0.743 344 E HN 0.426 nan 8.360 nan 0.000 0.453 345 I N 1.436 121.996 120.570 -0.018 0.000 2.127 345 I HA -0.267 3.903 4.170 0.000 0.000 0.241 345 I C 2.164 178.257 176.117 -0.040 0.000 1.075 345 I CA 1.462 62.745 61.300 -0.028 0.000 1.334 345 I CB -1.066 36.914 38.000 -0.033 0.000 1.040 345 I HN 0.059 nan 8.210 nan 0.000 0.405 346 K N 0.709 121.092 120.400 -0.028 0.000 2.063 346 K HA -0.097 4.223 4.320 0.000 0.000 0.208 346 K C 2.263 178.908 176.600 0.075 0.000 1.048 346 K CA 1.109 57.386 56.287 -0.017 0.000 0.928 346 K CB -0.789 31.739 32.500 0.047 0.000 0.713 346 K HN 0.342 nan 8.250 nan 0.000 0.442 347 L N 1.040 122.332 121.223 0.116 0.000 2.046 347 L HA -0.155 4.185 4.340 0.000 0.000 0.208 347 L C 2.627 179.572 176.870 0.126 0.000 1.077 347 L CA 1.107 56.054 54.840 0.179 0.000 0.747 347 L CB -0.330 41.785 42.059 0.093 0.000 0.896 347 L HN 0.118 nan 8.230 nan 0.000 0.432 348 K N 0.557 120.982 120.400 0.041 0.000 2.097 348 K HA -0.190 4.130 4.320 0.000 0.000 0.206 348 K C 1.857 178.436 176.600 -0.035 0.000 1.049 348 K CA 1.441 57.734 56.287 0.010 0.000 0.933 348 K CB -0.055 32.440 32.500 -0.008 0.000 0.717 348 K HN 0.418 nan 8.250 nan 0.000 0.442 349 E N -0.816 119.310 120.200 -0.124 0.000 2.118 349 E HA -0.124 4.226 4.350 0.000 0.000 0.195 349 E C 0.724 177.133 176.600 -0.318 0.000 0.992 349 E CA 0.812 57.048 56.400 -0.272 0.000 0.804 349 E CB -0.044 29.395 29.700 -0.434 0.000 0.741 349 E HN 0.138 nan 8.360 nan 0.000 0.458 350 F N -0.590 119.355 119.950 -0.008 0.000 2.213 350 F HA 0.228 4.756 4.527 0.000 0.000 0.297 350 F C 2.035 177.832 175.800 -0.004 0.000 1.094 350 F CA -0.252 57.745 58.000 -0.006 0.000 1.121 350 F CB -0.110 38.886 39.000 -0.007 0.000 1.622 350 F HN -0.128 nan 8.300 nan 0.000 0.521 351 G N 0.040 108.979 108.800 0.231 0.000 2.480 351 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 351 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 351 G C 0.502 175.453 174.900 0.085 0.000 1.200 351 G CA 0.963 46.132 45.100 0.115 0.000 0.782 351 G HN 0.526 nan 8.290 nan 0.000 0.554 352 V N -0.694 119.274 119.914 0.090 0.000 2.655 352 V HA 0.407 4.527 4.120 0.000 0.000 0.300 352 V C -0.203 175.923 176.094 0.054 0.000 1.044 352 V CA -0.647 61.690 62.300 0.063 0.000 1.095 352 V CB 1.442 33.298 31.823 0.054 0.000 0.952 352 V HN 0.351 nan 8.190 nan 0.000 0.485 353 E N 3.828 124.050 120.200 0.038 0.000 2.129 353 E HA 0.634 4.985 4.350 0.000 0.000 0.268 353 E C -1.446 175.171 176.600 0.029 0.000 0.900 353 E CA -0.506 55.912 56.400 0.030 0.000 0.755 353 E CB 1.945 31.659 29.700 0.023 0.000 1.117 353 E HN 0.807 nan 8.360 nan 0.000 0.410 354 V N 2.936 122.868 119.914 0.030 0.000 3.181 354 V HA 0.640 4.760 4.120 0.000 0.000 0.308 354 V C -1.549 174.564 176.094 0.032 0.000 1.214 354 V CA -0.348 61.971 62.300 0.032 0.000 1.053 354 V CB 2.603 34.447 31.823 0.036 0.000 1.069 354 V HN 0.780 nan 8.190 nan 0.000 0.441 355 S N 1.945 117.668 115.700 0.038 0.000 2.571 355 S HA 0.691 5.162 4.470 0.000 0.000 0.284 355 S C -0.965 173.670 174.600 0.058 0.000 1.128 355 S CA -0.663 57.562 58.200 0.041 0.000 0.970 355 S CB 1.357 64.578 63.200 0.034 0.000 1.039 355 S HN 0.915 nan 8.310 nan 0.000 0.485 356 V N 2.849 122.807 119.914 0.073 0.000 2.617 356 V HA 0.062 4.182 4.120 0.000 0.000 0.304 356 V C 1.089 177.232 176.094 0.081 0.000 1.040 356 V CA 0.754 63.120 62.300 0.109 0.000 1.149 356 V CB 0.703 32.620 31.823 0.156 0.000 0.914 356 V HN 1.142 nan 8.190 nan 0.000 0.487 357 D N 1.820 122.270 120.400 0.083 0.000 2.380 357 D HA 0.132 4.772 4.640 0.000 0.000 0.212 357 D C 0.428 176.751 176.300 0.038 0.000 1.021 357 D CA 0.923 54.959 54.000 0.060 0.000 0.884 357 D CB 0.527 41.367 40.800 0.067 0.000 1.001 357 D HN 0.773 nan 8.370 nan 0.000 0.506 358 S N -1.364 114.353 115.700 0.030 0.000 2.586 358 S HA 0.475 4.945 4.470 0.000 0.000 0.277 358 S C -1.411 173.047 174.600 -0.237 0.000 1.131 358 S CA -1.082 57.059 58.200 -0.099 0.000 0.848 358 S CB 1.429 64.586 63.200 -0.073 0.000 1.091 358 S HN -0.110 nan 8.310 nan 0.000 0.453 359 V N 2.745 122.367 119.914 -0.486 0.000 2.604 359 V HA 0.597 4.717 4.120 0.000 0.000 0.305 359 V C -0.948 174.660 176.094 -0.810 0.000 1.043 359 V CA -0.511 61.416 62.300 -0.621 0.000 0.888 359 V CB 1.725 33.225 31.823 -0.539 0.000 0.995 359 V HN 1.013 nan 8.190 nan 0.000 0.429 360 H N 4.538 123.410 119.070 -0.330 0.000 2.854 360 H HA 0.323 4.880 4.556 0.000 0.000 0.275 360 H C -2.705 172.479 175.328 -0.241 0.000 1.198 360 H CA -1.539 54.382 56.048 -0.211 0.000 1.489 360 H CB 1.946 31.629 29.762 -0.131 0.000 1.519 360 H HN 0.446 nan 8.280 nan 0.000 0.503 361 P HA 0.284 nan 4.420 nan 0.000 0.277 361 P C 0.293 177.528 177.300 -0.108 0.000 1.240 361 P CA -0.075 62.889 63.100 -0.227 0.000 0.798 361 P CB 2.150 33.673 31.700 -0.295 0.000 0.979 362 G N 0.958 109.694 108.800 -0.107 0.000 2.827 362 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 362 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 362 G C -2.432 172.454 174.900 -0.024 0.000 1.362 362 G CA -1.098 43.990 45.100 -0.021 0.000 0.809 362 G HN 0.092 nan 8.290 nan 0.000 0.522 363 P HA -0.003 nan 4.420 nan 0.000 0.216 363 P C 1.497 178.742 177.300 -0.092 0.000 1.153 363 P CA 0.953 64.051 63.100 -0.003 0.000 0.848 363 P CB 0.279 32.014 31.700 0.058 0.000 0.787 364 V N -1.289 118.457 119.914 -0.279 0.000 3.151 364 V HA 0.158 4.278 4.120 0.000 0.000 0.241 364 V C 1.131 177.137 176.094 -0.147 0.000 1.173 364 V CA 0.522 62.630 62.300 -0.319 0.000 1.154 364 V CB 0.057 31.427 31.823 -0.754 0.000 0.898 364 V HN 0.018 nan 8.190 nan 0.000 0.473 365 I N -1.551 118.964 120.570 -0.090 0.000 3.264 365 I HA 0.658 4.828 4.170 0.000 0.000 0.315 365 I C -1.117 174.995 176.117 -0.008 0.000 1.154 365 I CA -0.390 60.920 61.300 0.016 0.000 0.962 365 I CB 1.815 39.881 38.000 0.110 0.000 1.265 365 I HN -0.010 nan 8.210 nan 0.000 0.463 366 T N 3.225 117.787 114.554 0.014 0.000 2.841 366 T HA 0.458 4.808 4.350 0.000 0.000 0.285 366 T C -0.405 174.291 174.700 -0.007 0.000 0.991 366 T CA -0.479 61.565 62.100 -0.092 0.000 0.966 366 T CB 1.530 70.255 68.868 -0.239 0.000 0.962 366 T HN 0.708 nan 8.240 nan 0.000 0.438 367 R N 2.703 123.167 120.500 -0.061 0.000 2.265 367 R HA 0.494 4.834 4.340 0.000 0.000 0.319 367 R C -1.414 174.854 176.300 -0.054 0.000 1.006 367 R CA -0.462 55.673 56.100 0.058 0.000 0.880 367 R CB 0.342 30.680 30.300 0.064 0.000 1.077 367 R HN 0.433 nan 8.270 nan 0.000 0.454 368 F N 3.157 123.162 119.950 0.091 0.000 2.347 368 F HA 0.275 4.802 4.527 0.000 0.000 0.366 368 F C 0.088 175.943 175.800 0.091 0.000 1.107 368 F CA -0.656 57.392 58.000 0.080 0.000 1.058 368 F CB 1.624 40.648 39.000 0.040 0.000 1.236 368 F HN 0.414 nan 8.300 nan 0.000 0.456 369 E N 5.318 125.661 120.200 0.238 0.000 2.217 369 E HA 0.216 4.566 4.350 0.000 0.000 0.279 369 E C -0.088 176.604 176.600 0.153 0.000 1.068 369 E CA -0.285 56.220 56.400 0.175 0.000 0.882 369 E CB 1.003 30.807 29.700 0.173 0.000 1.039 369 E HN 0.428 nan 8.360 nan 0.000 0.418 370 I N 0.316 120.961 120.570 0.126 0.000 2.607 370 I HA 0.403 4.573 4.170 0.000 0.000 0.305 370 I C -0.594 175.565 176.117 0.069 0.000 0.995 370 I CA -1.166 60.193 61.300 0.099 0.000 1.148 370 I CB 1.631 39.684 38.000 0.088 0.000 1.323 370 I HN 0.338 nan 8.210 nan 0.000 0.461 371 Q N 5.996 125.831 119.800 0.057 0.000 2.394 371 Q HA 0.587 4.927 4.340 0.000 0.000 0.259 371 Q C -2.696 173.326 176.000 0.037 0.000 1.021 371 Q CA -1.929 53.901 55.803 0.044 0.000 0.805 371 Q CB 1.389 30.151 28.738 0.040 0.000 1.226 371 Q HN 0.449 nan 8.270 nan 0.000 0.476 372 P HA 0.118 nan 4.420 nan 0.000 0.268 372 P C -0.919 176.396 177.300 0.025 0.000 1.205 372 P CA 0.063 63.180 63.100 0.028 0.000 0.771 372 P CB 0.831 32.546 31.700 0.025 0.000 0.858 373 A N 3.193 126.027 122.820 0.023 0.000 2.387 373 A HA 0.453 4.773 4.320 0.000 0.000 0.251 373 A C 0.450 178.045 177.584 0.018 0.000 1.113 373 A CA 0.122 52.171 52.037 0.020 0.000 0.794 373 A CB -0.555 18.457 19.000 0.020 0.000 1.069 373 A HN 0.591 nan 8.150 nan 0.000 0.506 374 A N -0.902 121.927 122.820 0.015 0.000 2.511 374 A HA 0.482 4.802 4.320 0.000 0.000 0.242 374 A C 1.652 179.244 177.584 0.013 0.000 1.069 374 A CA 0.800 52.845 52.037 0.013 0.000 0.763 374 A CB -0.924 18.084 19.000 0.012 0.000 1.001 374 A HN 2.737 nan 8.150 nan 0.000 0.498 375 G N 0.562 109.369 108.800 0.012 0.000 2.245 375 G HA2 -0.147 3.813 3.960 0.000 0.000 0.264 375 G HA3 -0.147 3.813 3.960 0.000 0.000 0.264 375 G C 0.688 175.595 174.900 0.012 0.000 0.985 375 G CA 0.732 45.839 45.100 0.011 0.000 0.625 375 G HN 2.312 nan 8.290 nan 0.000 0.536 376 V N 0.869 120.792 119.914 0.015 0.000 2.555 376 V HA 0.635 4.755 4.120 0.000 0.000 0.286 376 V C 0.395 176.497 176.094 0.013 0.000 1.044 376 V CA -0.426 61.884 62.300 0.016 0.000 1.026 376 V CB 0.956 32.791 31.823 0.020 0.000 0.981 376 V HN 0.294 nan 8.190 nan 0.000 0.480 377 K N 4.589 124.996 120.400 0.011 0.000 2.172 377 K HA 0.395 4.716 4.320 0.000 0.000 0.276 377 K C 1.031 177.635 176.600 0.007 0.000 1.013 377 K CA -0.486 55.806 56.287 0.008 0.000 0.913 377 K CB 1.888 34.391 32.500 0.006 0.000 1.055 377 K HN 0.625 nan 8.250 nan 0.000 0.461 378 V N 1.285 121.203 119.914 0.007 0.000 2.370 378 V HA -0.346 3.774 4.120 0.000 0.000 0.252 378 V C 2.404 178.498 176.094 0.000 0.000 1.068 378 V CA 2.371 64.675 62.300 0.006 0.000 1.061 378 V CB -1.070 30.756 31.823 0.006 0.000 0.656 378 V HN 0.989 nan 8.190 nan 0.000 0.455 379 S N 1.123 116.822 115.700 -0.002 0.000 2.374 379 S HA -0.320 4.150 4.470 0.000 0.000 0.227 379 S C 2.050 176.642 174.600 -0.013 0.000 1.037 379 S CA 1.918 60.114 58.200 -0.007 0.000 1.024 379 S CB -0.598 62.598 63.200 -0.006 0.000 0.861 379 S HN 0.642 nan 8.310 nan 0.000 0.456 380 R N 0.588 121.083 120.500 -0.008 0.000 2.091 380 R HA -0.014 4.326 4.340 0.000 0.000 0.238 380 R C 2.329 178.616 176.300 -0.022 0.000 1.136 380 R CA 1.686 57.779 56.100 -0.012 0.000 0.959 380 R CB -0.622 29.680 30.300 0.002 0.000 0.856 380 R HN 0.414 nan 8.270 nan 0.000 0.437 381 I N 0.839 121.402 120.570 -0.012 0.000 2.113 381 I HA -0.230 3.941 4.170 0.000 0.000 0.238 381 I C 2.261 178.359 176.117 -0.033 0.000 1.070 381 I CA 1.453 62.743 61.300 -0.016 0.000 1.332 381 I CB -1.422 36.579 38.000 0.001 0.000 1.044 381 I HN 0.069 nan 8.210 nan 0.000 0.402 382 S N 1.117 116.803 115.700 -0.023 0.000 2.372 382 S HA -0.256 4.214 4.470 0.000 0.000 0.227 382 S C 1.733 176.306 174.600 -0.045 0.000 1.044 382 S CA 1.977 60.162 58.200 -0.026 0.000 1.050 382 S CB -0.809 62.381 63.200 -0.017 0.000 0.901 382 S HN 0.509 nan 8.310 nan 0.000 0.447 383 N N 1.245 119.915 118.700 -0.049 0.000 2.272 383 N HA -0.074 4.666 4.740 0.000 0.000 0.185 383 N C 0.864 176.311 175.510 -0.106 0.000 1.014 383 N CA 0.932 53.944 53.050 -0.064 0.000 0.870 383 N CB -0.251 38.204 38.487 -0.053 0.000 0.975 383 N HN 0.469 nan 8.380 nan 0.000 0.433 384 L N -2.939 118.196 121.223 -0.145 0.000 3.030 384 L HA 0.648 4.988 4.340 0.000 0.000 0.252 384 L C 0.779 177.516 176.870 -0.221 0.000 1.316 384 L CA -0.434 54.255 54.840 -0.251 0.000 0.975 384 L CB 0.420 42.212 42.059 -0.445 0.000 1.357 384 L HN -0.151 nan 8.230 nan 0.000 0.534 385 A N 0.639 123.383 122.820 -0.128 0.000 1.970 385 A HA -0.061 4.259 4.320 0.000 0.000 0.216 385 A C 2.277 179.813 177.584 -0.080 0.000 1.170 385 A CA 0.968 52.955 52.037 -0.083 0.000 0.645 385 A CB -0.012 18.961 19.000 -0.045 0.000 0.816 385 A HN 0.460 nan 8.150 nan 0.000 0.447 386 K N 0.641 120.988 120.400 -0.090 0.000 2.001 386 K HA -0.105 4.215 4.320 0.000 0.000 0.208 386 K C 1.537 178.090 176.600 -0.079 0.000 1.048 386 K CA 1.870 58.117 56.287 -0.067 0.000 0.932 386 K CB -0.261 32.203 32.500 -0.061 0.000 0.715 386 K HN 0.468 nan 8.250 nan 0.000 0.437 387 D N -0.047 120.258 120.400 -0.159 0.000 2.117 387 D HA -0.148 4.492 4.640 0.000 0.000 0.198 387 D C 1.862 178.111 176.300 -0.085 0.000 0.982 387 D CA 0.868 54.767 54.000 -0.169 0.000 0.828 387 D CB -0.122 40.414 40.800 -0.439 0.000 0.967 387 D HN 0.062 nan 8.370 nan 0.000 0.464 388 L N 1.503 122.629 121.223 -0.163 0.000 2.042 388 L HA -0.146 4.194 4.340 0.000 0.000 0.210 388 L C 2.260 179.152 176.870 0.036 0.000 1.076 388 L CA 1.820 56.668 54.840 0.013 0.000 0.749 388 L CB -0.793 41.247 42.059 -0.032 0.000 0.893 388 L HN -0.058 nan 8.230 nan 0.000 0.432 389 A N -0.370 122.450 122.820 -0.001 0.000 1.883 389 A HA -0.296 4.025 4.320 0.000 0.000 0.217 389 A C 2.565 180.167 177.584 0.030 0.000 1.186 389 A CA 2.081 54.126 52.037 0.012 0.000 0.624 389 A CB -0.710 18.292 19.000 0.004 0.000 0.822 389 A HN 0.542 nan 8.150 nan 0.000 0.444 390 R N 0.163 120.685 120.500 0.037 0.000 2.075 390 R HA -0.132 4.208 4.340 0.000 0.000 0.232 390 R C 2.460 178.802 176.300 0.069 0.000 1.126 390 R CA 1.969 58.099 56.100 0.050 0.000 0.963 390 R CB -0.345 29.988 30.300 0.055 0.000 0.858 390 R HN 0.640 nan 8.270 nan 0.000 0.435 391 S N 0.042 115.810 115.700 0.113 0.000 2.442 391 S HA -0.076 4.394 4.470 0.000 0.000 0.236 391 S C 1.680 176.314 174.600 0.057 0.000 1.007 391 S CA 0.864 59.129 58.200 0.109 0.000 0.965 391 S CB -0.124 63.193 63.200 0.196 0.000 0.773 391 S HN 0.402 nan 8.310 nan 0.000 0.504 392 L N 0.587 121.838 121.223 0.046 0.000 2.640 392 L HA 0.436 4.777 4.340 0.000 0.000 0.230 392 L C 1.450 178.334 176.870 0.023 0.000 1.123 392 L CA 0.203 55.054 54.840 0.019 0.000 0.900 392 L CB -0.430 41.628 42.059 -0.001 0.000 1.146 392 L HN 0.439 nan 8.230 nan 0.000 0.484 393 A N 0.524 123.362 122.820 0.030 0.000 2.832 393 A HA -0.171 4.150 4.320 0.000 0.000 0.280 393 A C 0.430 178.033 177.584 0.031 0.000 1.464 393 A CA 0.968 53.022 52.037 0.029 0.000 0.804 393 A CB -2.489 16.526 19.000 0.026 0.000 1.020 393 A HN 0.328 nan 8.150 nan 0.000 0.563 394 V N -3.234 116.698 119.914 0.030 0.000 2.769 394 V HA 0.727 4.847 4.120 0.000 0.000 0.312 394 V C 1.404 177.517 176.094 0.031 0.000 1.058 394 V CA -0.282 62.039 62.300 0.034 0.000 0.952 394 V CB 1.660 33.505 31.823 0.036 0.000 1.019 394 V HN 0.646 nan 8.190 nan 0.000 0.445 395 I N 1.845 122.435 120.570 0.034 0.000 2.361 395 I HA -0.021 4.149 4.170 0.000 0.000 0.251 395 I C 0.938 177.070 176.117 0.025 0.000 1.133 395 I CA 1.799 63.117 61.300 0.029 0.000 1.413 395 I CB 0.243 38.262 38.000 0.032 0.000 1.073 395 I HN 1.105 nan 8.210 nan 0.000 0.424 396 S N -1.770 113.948 115.700 0.030 0.000 2.595 396 S HA 0.508 4.978 4.470 0.000 0.000 0.270 396 S C -1.057 173.562 174.600 0.032 0.000 1.145 396 S CA -0.849 57.366 58.200 0.025 0.000 0.825 396 S CB 1.908 65.125 63.200 0.028 0.000 1.107 396 S HN -0.074 nan 8.310 nan 0.000 0.461 397 V N 0.790 120.719 119.914 0.025 0.000 2.841 397 V HA 0.772 4.892 4.120 0.000 0.000 0.310 397 V C -0.944 175.169 176.094 0.033 0.000 1.090 397 V CA -0.806 61.513 62.300 0.032 0.000 0.930 397 V CB 2.108 33.941 31.823 0.015 0.000 1.014 397 V HN 1.084 nan 8.190 nan 0.000 0.425 398 R N 4.493 125.023 120.500 0.050 0.000 2.310 398 R HA 0.669 5.009 4.340 0.000 0.000 0.324 398 R C -1.658 174.667 176.300 0.042 0.000 0.955 398 R CA -0.418 55.708 56.100 0.044 0.000 0.830 398 R CB 1.618 31.951 30.300 0.056 0.000 1.154 398 R HN 0.544 nan 8.270 nan 0.000 0.458 399 V N 5.928 125.858 119.914 0.026 0.000 2.368 399 V HA 0.149 4.269 4.120 0.000 0.000 0.266 399 V C 0.006 176.113 176.094 0.022 0.000 1.045 399 V CA -0.560 61.755 62.300 0.025 0.000 0.899 399 V CB 1.371 33.200 31.823 0.010 0.000 1.006 399 V HN 0.528 nan 8.190 nan 0.000 0.470 400 V N 5.652 125.583 119.914 0.029 0.000 2.322 400 V HA 0.164 4.284 4.120 0.000 0.000 0.258 400 V C 1.352 177.455 176.094 0.016 0.000 1.074 400 V CA -0.095 62.217 62.300 0.019 0.000 0.909 400 V CB 0.443 32.277 31.823 0.018 0.000 1.090 400 V HN 0.948 nan 8.190 nan 0.000 0.486 401 E N 2.696 122.902 120.200 0.009 0.000 2.331 401 E HA -0.112 4.238 4.350 0.000 0.000 0.199 401 E C 0.527 177.131 176.600 0.007 0.000 1.008 401 E CA 0.913 57.318 56.400 0.008 0.000 0.843 401 E CB 0.474 30.176 29.700 0.003 0.000 0.761 401 E HN 0.498 nan 8.360 nan 0.000 0.507 402 V N 0.829 120.745 119.914 0.004 0.000 2.711 402 V HA 0.339 4.459 4.120 0.000 0.000 0.304 402 V C -1.575 174.518 176.094 -0.003 0.000 1.097 402 V CA -0.689 61.612 62.300 0.001 0.000 0.906 402 V CB 1.559 33.381 31.823 -0.002 0.000 1.015 402 V HN -0.039 nan 8.190 nan 0.000 0.427 403 I N 8.130 128.700 120.570 -0.001 0.000 2.405 403 I HA 0.413 4.583 4.170 0.000 0.000 0.280 403 I C -2.283 173.829 176.117 -0.008 0.000 1.027 403 I CA -2.007 59.287 61.300 -0.010 0.000 1.161 403 I CB 1.957 39.951 38.000 -0.009 0.000 1.300 403 I HN 0.479 nan 8.210 nan 0.000 0.463 404 P HA -0.096 nan 4.420 nan 0.000 0.259 404 P C 1.038 178.334 177.300 -0.006 0.000 1.155 404 P CA 1.242 64.336 63.100 -0.009 0.000 0.759 404 P CB 0.446 32.139 31.700 -0.012 0.000 0.753 405 G N 2.688 111.487 108.800 -0.002 0.000 2.396 405 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 405 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 405 G C 0.203 175.106 174.900 0.005 0.000 1.069 405 G CA 0.251 45.351 45.100 0.001 0.000 0.633 405 G HN 0.562 nan 8.290 nan 0.000 0.517 406 K N 0.298 120.701 120.400 0.006 0.000 2.109 406 K HA 0.564 4.884 4.320 0.000 0.000 0.243 406 K C 1.417 178.025 176.600 0.013 0.000 1.006 406 K CA 0.191 56.486 56.287 0.012 0.000 0.917 406 K CB 0.932 33.441 32.500 0.016 0.000 1.081 406 K HN 0.270 nan 8.250 nan 0.000 0.468 407 T N -3.217 111.347 114.554 0.018 0.000 3.105 407 T HA 0.013 4.363 4.350 0.000 0.000 0.253 407 T C 0.688 175.401 174.700 0.023 0.000 1.047 407 T CA -0.431 61.679 62.100 0.018 0.000 0.944 407 T CB -0.366 68.512 68.868 0.017 0.000 1.016 407 T HN 0.653 nan 8.240 nan 0.000 0.544 408 T N 0.073 114.644 114.554 0.028 0.000 2.847 408 T HA 0.687 5.037 4.350 0.000 0.000 0.279 408 T C -0.006 174.714 174.700 0.034 0.000 0.984 408 T CA -0.669 61.453 62.100 0.037 0.000 0.988 408 T CB 1.455 70.353 68.868 0.051 0.000 1.040 408 T HN 0.055 nan 8.240 nan 0.000 0.528 409 V N -0.038 119.902 119.914 0.043 0.000 3.019 409 V HA 0.828 4.948 4.120 0.000 0.000 0.317 409 V C 0.694 176.823 176.094 0.059 0.000 1.094 409 V CA -0.751 61.573 62.300 0.040 0.000 1.000 409 V CB 2.053 33.898 31.823 0.036 0.000 1.060 409 V HN 1.298 nan 8.190 nan 0.000 0.443 410 G N 1.492 110.325 108.800 0.057 0.000 2.482 410 G HA2 0.771 4.731 3.960 0.000 0.000 0.317 410 G HA3 0.771 4.731 3.960 0.000 0.000 0.317 410 G C -1.315 173.641 174.900 0.094 0.000 1.241 410 G CA -0.509 44.641 45.100 0.083 0.000 0.967 410 G HN 0.542 nan 8.290 nan 0.000 0.482 411 I N 1.294 121.953 120.570 0.147 0.000 2.439 411 I HA 0.247 4.418 4.170 0.000 0.000 0.285 411 I C -0.591 175.655 176.117 0.215 0.000 1.021 411 I CA -0.531 60.852 61.300 0.139 0.000 1.091 411 I CB 2.254 40.313 38.000 0.098 0.000 1.242 411 I HN 0.436 nan 8.210 nan 0.000 0.439 412 E N 7.337 127.631 120.200 0.156 0.000 2.046 412 E HA 0.480 4.830 4.350 0.000 0.000 0.279 412 E C -0.750 175.945 176.600 0.158 0.000 0.989 412 E CA -0.377 56.127 56.400 0.173 0.000 0.798 412 E CB 1.689 31.464 29.700 0.126 0.000 1.086 412 E HN 0.461 nan 8.360 nan 0.000 0.399 413 I N 4.478 125.175 120.570 0.213 0.000 2.392 413 I HA 0.280 4.450 4.170 0.000 0.000 0.295 413 I C -2.239 173.955 176.117 0.130 0.000 0.985 413 I CA -2.718 58.671 61.300 0.148 0.000 1.221 413 I CB 1.289 39.368 38.000 0.131 0.000 1.366 413 I HN 0.169 nan 8.210 nan 0.000 0.467 414 P HA 0.099 nan 4.420 nan 0.000 0.271 414 P C -0.945 176.402 177.300 0.078 0.000 1.220 414 P CA -0.100 63.046 63.100 0.075 0.000 0.768 414 P CB 0.220 31.962 31.700 0.069 0.000 0.848 415 N N 1.753 120.490 118.700 0.062 0.000 2.479 415 N HA -0.018 4.722 4.740 0.000 0.000 0.257 415 N C 1.149 176.737 175.510 0.130 0.000 1.232 415 N CA -0.226 52.883 53.050 0.099 0.000 0.920 415 N CB 0.578 39.121 38.487 0.093 0.000 1.105 415 N HN 0.469 nan 8.380 nan 0.000 0.444 416 E N 0.521 120.826 120.200 0.175 0.000 2.077 416 E HA -0.135 4.215 4.350 0.000 0.000 0.193 416 E C -0.468 176.188 176.600 0.094 0.000 0.989 416 E CA 0.970 57.442 56.400 0.119 0.000 0.800 416 E CB 0.138 29.906 29.700 0.113 0.000 0.746 416 E HN 0.541 nan 8.360 nan 0.000 0.452 417 D N 0.768 121.240 120.400 0.120 0.000 2.453 417 D HA 0.097 4.737 4.640 0.000 0.000 0.238 417 D C -0.532 175.821 176.300 0.088 0.000 1.088 417 D CA -0.204 53.840 54.000 0.074 0.000 0.854 417 D CB 1.015 41.839 40.800 0.039 0.000 1.076 417 D HN -0.014 nan 8.370 nan 0.000 0.533 418 R N 2.770 123.298 120.500 0.048 0.000 2.316 418 R HA 0.062 4.402 4.340 0.000 0.000 0.314 418 R C 0.046 176.353 176.300 0.012 0.000 1.069 418 R CA -0.326 55.789 56.100 0.024 0.000 0.959 418 R CB 0.628 30.932 30.300 0.005 0.000 0.987 418 R HN 0.428 nan 8.270 nan 0.000 0.446 419 Q N 5.096 124.911 119.800 0.025 0.000 2.256 419 Q HA 0.196 4.536 4.340 0.000 0.000 0.254 419 Q C -0.298 175.713 176.000 0.018 0.000 0.916 419 Q CA -0.562 55.255 55.803 0.024 0.000 0.932 419 Q CB 1.641 30.409 28.738 0.051 0.000 1.207 419 Q HN 0.631 nan 8.270 nan 0.000 0.426 420 M N 2.930 122.531 119.600 0.002 0.000 2.232 420 M HA 0.231 4.711 4.480 0.000 0.000 0.321 420 M C -1.248 175.097 176.300 0.076 0.000 1.101 420 M CA -0.314 54.991 55.300 0.008 0.000 1.181 420 M CB 0.872 33.440 32.600 -0.054 0.000 1.432 420 M HN 0.637 nan 8.290 nan 0.000 0.457 421 V N 5.263 125.241 119.914 0.107 0.000 2.378 421 V HA 0.466 4.586 4.120 0.000 0.000 0.288 421 V C -0.319 175.859 176.094 0.141 0.000 1.016 421 V CA -0.923 61.452 62.300 0.125 0.000 0.840 421 V CB 1.231 33.108 31.823 0.090 0.000 0.994 421 V HN 0.778 nan 8.190 nan 0.000 0.431 422 R N 2.864 123.447 120.500 0.139 0.000 2.349 422 R HA 0.339 4.680 4.340 0.000 0.000 0.299 422 R C 1.031 177.441 176.300 0.182 0.000 1.027 422 R CA -0.714 55.496 56.100 0.183 0.000 0.958 422 R CB 0.500 30.889 30.300 0.147 0.000 1.047 422 R HN 0.767 nan 8.270 nan 0.000 0.468 423 F N 1.829 121.786 119.950 0.010 0.000 2.115 423 F HA -0.358 4.169 4.527 0.000 0.000 0.300 423 F C 2.170 177.926 175.800 -0.073 0.000 1.092 423 F CA 1.904 59.876 58.000 -0.047 0.000 1.245 423 F CB 0.230 39.212 39.000 -0.030 0.000 0.995 423 F HN 0.615 nan 8.300 nan 0.000 0.481 424 S N -0.583 115.090 115.700 -0.046 0.000 2.400 424 S HA -0.308 4.162 4.470 0.000 0.000 0.232 424 S C 1.692 176.215 174.600 -0.129 0.000 1.025 424 S CA 1.528 59.620 58.200 -0.181 0.000 0.993 424 S CB -0.691 62.459 63.200 -0.083 0.000 0.808 424 S HN 0.663 nan 8.310 nan 0.000 0.478 425 E N 0.303 120.487 120.200 -0.027 0.000 2.347 425 E HA -0.032 4.319 4.350 0.000 0.000 0.196 425 E C 1.393 178.021 176.600 0.046 0.000 1.008 425 E CA 0.793 57.220 56.400 0.045 0.000 0.852 425 E CB 0.076 29.850 29.700 0.122 0.000 0.783 425 E HN 0.539 nan 8.360 nan 0.000 0.505 426 V N 0.217 120.084 119.914 -0.078 0.000 2.690 426 V HA -0.072 4.049 4.120 0.000 0.000 0.240 426 V C 2.034 178.027 176.094 -0.167 0.000 1.078 426 V CA 0.538 62.785 62.300 -0.088 0.000 1.102 426 V CB -0.112 31.651 31.823 -0.100 0.000 0.800 426 V HN 0.275 nan 8.190 nan 0.000 0.479 427 L N 1.447 122.410 121.223 -0.434 0.000 2.456 427 L HA -0.083 4.257 4.340 0.000 0.000 0.224 427 L C 2.484 179.275 176.870 -0.133 0.000 1.148 427 L CA 1.403 55.902 54.840 -0.569 0.000 0.825 427 L CB -0.605 40.866 42.059 -0.979 0.000 0.937 427 L HN 0.539 nan 8.230 nan 0.000 0.450 428 S N -1.235 114.402 115.700 -0.106 0.000 2.461 428 S HA -0.053 4.417 4.470 0.000 0.000 0.228 428 S C 1.226 175.849 174.600 0.038 0.000 1.005 428 S CA 0.148 58.331 58.200 -0.029 0.000 0.942 428 S CB -0.481 62.699 63.200 -0.033 0.000 0.776 428 S HN 0.481 nan 8.310 nan 0.000 0.514 429 S N 2.916 118.658 115.700 0.070 0.000 2.569 429 S HA 0.175 4.645 4.470 0.000 0.000 0.274 429 S C -1.219 173.443 174.600 0.103 0.000 1.353 429 S CA -0.718 57.538 58.200 0.095 0.000 1.023 429 S CB 0.308 63.582 63.200 0.124 0.000 0.876 429 S HN 0.253 nan 8.310 nan 0.000 0.540 430 P HA 0.001 nan 4.420 nan 0.000 0.222 430 P C 0.752 178.092 177.300 0.067 0.000 1.153 430 P CA 0.882 64.015 63.100 0.054 0.000 0.798 430 P CB 0.038 31.759 31.700 0.034 0.000 0.796 431 E N -0.433 119.827 120.200 0.100 0.000 2.077 431 E HA -0.201 4.149 4.350 0.000 0.000 0.193 431 E C 2.109 178.824 176.600 0.192 0.000 0.989 431 E CA 1.221 57.697 56.400 0.127 0.000 0.800 431 E CB -1.209 28.579 29.700 0.146 0.000 0.746 431 E HN 0.311 nan 8.360 nan 0.000 0.452 432 Y N 1.495 121.849 120.300 0.090 0.000 2.220 432 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 432 Y C 1.936 177.883 175.900 0.078 0.000 1.129 432 Y CA 1.594 59.742 58.100 0.081 0.000 1.161 432 Y CB -0.063 38.402 38.460 0.009 0.000 0.997 432 Y HN 0.046 nan 8.280 nan 0.000 0.522 433 D N 0.328 120.702 120.400 -0.042 0.000 2.097 433 D HA -0.208 4.432 4.640 0.000 0.000 0.195 433 D C 1.049 177.277 176.300 -0.120 0.000 0.989 433 D CA 1.779 55.711 54.000 -0.113 0.000 0.827 433 D CB -0.011 40.787 40.800 -0.003 0.000 0.966 433 D HN 0.648 nan 8.370 nan 0.000 0.456 434 E N -0.530 119.637 120.200 -0.055 0.000 2.489 434 E HA -0.030 4.321 4.350 0.000 0.000 0.193 434 E C 0.596 177.162 176.600 -0.057 0.000 1.057 434 E CA -0.260 56.110 56.400 -0.050 0.000 0.866 434 E CB 0.107 29.786 29.700 -0.036 0.000 0.916 434 E HN 0.328 nan 8.360 nan 0.000 0.500 435 H N 1.868 120.857 119.070 -0.136 0.000 2.964 435 H HA 0.018 4.574 4.556 0.000 0.000 0.328 435 H C 0.824 176.094 175.328 -0.098 0.000 1.030 435 H CA 0.946 56.930 56.048 -0.108 0.000 1.445 435 H CB 0.924 30.608 29.762 -0.130 0.000 1.449 435 H HN -0.006 nan 8.280 nan 0.000 0.581 436 K N 2.834 123.204 120.400 -0.050 0.000 2.426 436 K HA -0.004 4.316 4.320 0.000 0.000 0.193 436 K C 0.614 177.278 176.600 0.106 0.000 1.028 436 K CA -0.054 56.241 56.287 0.014 0.000 1.047 436 K CB 0.330 32.799 32.500 -0.051 0.000 0.821 436 K HN 0.334 nan 8.250 nan 0.000 0.513 437 S N -0.023 115.855 115.700 0.297 0.000 2.592 437 S HA 0.009 4.479 4.470 0.000 0.000 0.271 437 S C 1.224 175.873 174.600 0.082 0.000 1.326 437 S CA -0.124 58.185 58.200 0.181 0.000 1.024 437 S CB 1.318 64.646 63.200 0.213 0.000 0.921 437 S HN 0.399 nan 8.310 nan 0.000 0.527 438 T N 0.363 114.940 114.554 0.039 0.000 3.055 438 T HA 0.046 4.396 4.350 0.000 0.000 0.265 438 T C 0.686 175.391 174.700 0.009 0.000 1.111 438 T CA 0.779 62.899 62.100 0.033 0.000 1.118 438 T CB -0.522 68.368 68.868 0.036 0.000 0.909 438 T HN 0.900 nan 8.240 nan 0.000 0.501 439 V N -0.542 119.349 119.914 -0.038 0.000 2.405 439 V HA 0.519 4.639 4.120 0.000 0.000 0.253 439 V C -3.124 172.910 176.094 -0.100 0.000 0.963 439 V CA -2.667 59.592 62.300 -0.067 0.000 1.003 439 V CB 0.647 32.392 31.823 -0.130 0.000 1.251 439 V HN 0.104 nan 8.190 nan 0.000 0.520 440 P HA 0.520 nan 4.420 nan 0.000 0.281 440 P C -0.819 176.450 177.300 -0.051 0.000 1.249 440 P CA -0.360 62.590 63.100 -0.250 0.000 0.810 440 P CB 2.380 33.816 31.700 -0.440 0.000 1.008 441 L N 1.783 122.963 121.223 -0.071 0.000 2.372 441 L HA 0.513 4.854 4.340 0.000 0.000 0.273 441 L C 0.315 177.178 176.870 -0.012 0.000 0.989 441 L CA -0.959 53.870 54.840 -0.019 0.000 0.841 441 L CB 1.801 43.825 42.059 -0.058 0.000 1.225 441 L HN 0.353 nan 8.230 nan 0.000 0.414 442 A N 4.385 127.233 122.820 0.048 0.000 2.415 442 A HA 0.470 4.790 4.320 0.000 0.000 0.309 442 A C 0.947 178.560 177.584 0.048 0.000 1.356 442 A CA -0.387 51.678 52.037 0.046 0.000 0.998 442 A CB 0.270 19.273 19.000 0.004 0.000 1.145 442 A HN 0.872 nan 8.150 nan 0.000 0.545 443 L N 2.423 123.629 121.223 -0.029 0.000 2.095 443 L HA 0.256 4.596 4.340 0.000 0.000 0.204 443 L C 1.566 178.437 176.870 0.002 0.000 1.080 443 L CA 1.178 55.990 54.840 -0.047 0.000 0.759 443 L CB -0.501 41.463 42.059 -0.159 0.000 0.914 443 L HN 0.856 nan 8.230 nan 0.000 0.439 444 G N -2.288 106.510 108.800 -0.004 0.000 2.491 444 G HA2 0.083 4.043 3.960 0.000 0.000 0.183 444 G HA3 0.083 4.043 3.960 0.000 0.000 0.183 444 G C -1.534 173.361 174.900 -0.009 0.000 1.221 444 G CA -0.751 44.327 45.100 -0.037 0.000 0.996 444 G HN -0.011 nan 8.290 nan 0.000 0.474 445 H N 1.374 120.516 119.070 0.120 0.000 2.524 445 H HA 0.567 5.123 4.556 0.000 0.000 0.353 445 H C -0.319 175.057 175.328 0.079 0.000 1.136 445 H CA -0.158 55.958 56.048 0.113 0.000 1.193 445 H CB 1.608 31.462 29.762 0.154 0.000 1.558 445 H HN 0.778 nan 8.280 nan 0.000 0.515 446 D N 0.579 121.085 120.400 0.178 0.000 2.393 446 D HA -0.031 4.609 4.640 0.000 0.000 0.246 446 D C 1.555 177.911 176.300 0.093 0.000 1.275 446 D CA -0.565 53.464 54.000 0.048 0.000 0.979 446 D CB 0.679 41.503 40.800 0.039 0.000 1.101 446 D HN 0.469 nan 8.370 nan 0.000 0.505 447 I N -3.619 116.968 120.570 0.029 0.000 2.657 447 I HA 0.090 4.260 4.170 0.000 0.000 0.261 447 I C 1.643 177.854 176.117 0.156 0.000 1.212 447 I CA 1.487 62.901 61.300 0.191 0.000 1.453 447 I CB -0.881 37.191 38.000 0.120 0.000 1.092 447 I HN 0.420 nan 8.210 nan 0.000 0.452 448 G N -0.440 108.410 108.800 0.084 0.000 3.233 448 G HA2 0.426 4.386 3.960 0.000 0.000 0.234 448 G HA3 0.426 4.386 3.960 0.000 0.000 0.234 448 G C 1.256 176.164 174.900 0.014 0.000 1.137 448 G CA 0.133 45.259 45.100 0.043 0.000 0.763 448 G HN 0.883 nan 8.290 nan 0.000 0.549 449 G N 0.129 108.948 108.800 0.031 0.000 2.199 449 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 449 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 449 G C 0.570 175.250 174.900 -0.367 0.000 0.982 449 G CA 0.009 45.028 45.100 -0.136 0.000 0.632 449 G HN 0.659 nan 8.290 nan 0.000 0.529 450 R N 1.741 122.172 120.500 -0.114 0.000 2.490 450 R HA 0.464 4.804 4.340 0.000 0.000 0.280 450 R C -2.214 174.166 176.300 0.133 0.000 1.077 450 R CA -1.324 54.745 56.100 -0.052 0.000 1.065 450 R CB 0.732 31.036 30.300 0.007 0.000 1.003 450 R HN 0.203 nan 8.270 nan 0.000 0.470 451 P HA 0.054 nan 4.420 nan 0.000 0.276 451 P C -0.577 176.826 177.300 0.170 0.000 1.235 451 P CA 0.123 63.419 63.100 0.327 0.000 0.772 451 P CB 0.823 32.681 31.700 0.263 0.000 0.871 452 I N 5.419 126.066 120.570 0.128 0.000 2.330 452 I HA 0.278 4.448 4.170 0.000 0.000 0.286 452 I C 0.312 176.443 176.117 0.024 0.000 1.025 452 I CA -0.743 60.591 61.300 0.057 0.000 1.197 452 I CB 0.599 38.604 38.000 0.008 0.000 1.358 452 I HN 0.230 nan 8.210 nan 0.000 0.467 453 I N 6.388 126.995 120.570 0.063 0.000 2.378 453 I HA 0.376 4.546 4.170 0.000 0.000 0.291 453 I C 0.699 176.850 176.117 0.058 0.000 0.992 453 I CA -0.062 61.284 61.300 0.076 0.000 1.154 453 I CB 1.940 40.054 38.000 0.190 0.000 1.315 453 I HN 0.575 nan 8.210 nan 0.000 0.448 454 T N 0.485 115.021 114.554 -0.030 0.000 2.910 454 T HA 0.597 4.947 4.350 0.000 0.000 0.287 454 T C -0.902 173.777 174.700 -0.035 0.000 1.050 454 T CA -0.811 61.283 62.100 -0.009 0.000 1.011 454 T CB 1.928 70.722 68.868 -0.124 0.000 1.195 454 T HN 0.350 nan 8.240 nan 0.000 0.540 455 D N 0.822 121.249 120.400 0.044 0.000 2.461 455 D HA 0.254 4.895 4.640 0.000 0.000 0.240 455 D C 1.086 177.373 176.300 -0.021 0.000 1.094 455 D CA -0.750 53.260 54.000 0.017 0.000 0.868 455 D CB 0.871 41.767 40.800 0.161 0.000 1.062 455 D HN 0.565 nan 8.370 nan 0.000 0.530 456 L N 3.205 124.377 121.223 -0.086 0.000 2.051 456 L HA -0.243 4.097 4.340 0.000 0.000 0.214 456 L C 1.836 178.583 176.870 -0.204 0.000 1.076 456 L CA 1.872 56.642 54.840 -0.116 0.000 0.758 456 L CB -0.146 41.822 42.059 -0.151 0.000 0.890 456 L HN 0.491 nan 8.230 nan 0.000 0.433 457 A N -0.964 121.654 122.820 -0.336 0.000 2.131 457 A HA -0.177 4.143 4.320 0.000 0.000 0.220 457 A C 2.006 179.578 177.584 -0.020 0.000 1.158 457 A CA 1.299 53.105 52.037 -0.385 0.000 0.665 457 A CB -0.224 18.613 19.000 -0.272 0.000 0.795 457 A HN 0.351 nan 8.150 nan 0.000 0.460 458 K N -1.166 119.232 120.400 -0.003 0.000 2.353 458 K HA 0.278 4.598 4.320 0.000 0.000 0.195 458 K C 1.578 178.204 176.600 0.043 0.000 1.031 458 K CA 0.239 56.550 56.287 0.041 0.000 1.079 458 K CB -0.107 32.427 32.500 0.057 0.000 0.857 458 K HN 0.568 nan 8.250 nan 0.000 0.535 459 M N 1.271 120.892 119.600 0.035 0.000 2.086 459 M HA -0.106 4.374 4.480 0.000 0.000 0.261 459 M C -0.808 175.511 176.300 0.031 0.000 1.067 459 M CA 1.958 57.287 55.300 0.048 0.000 1.116 459 M CB -0.866 31.771 32.600 0.062 0.000 1.348 459 M HN -0.137 nan 8.290 nan 0.000 0.407 460 P HA 0.164 nan 4.420 nan 0.000 0.272 460 P C -0.761 176.287 177.300 -0.420 0.000 1.408 460 P CA 0.583 63.607 63.100 -0.126 0.000 0.996 460 P CB 0.371 31.975 31.700 -0.160 0.000 1.481 461 H N -0.469 118.666 119.070 0.110 0.000 2.980 461 H HA 0.492 5.048 4.556 0.000 0.000 0.367 461 H C -1.080 174.275 175.328 0.044 0.000 1.206 461 H CA -0.770 55.319 56.048 0.068 0.000 1.126 461 H CB 2.278 32.050 29.762 0.016 0.000 1.838 461 H HN -0.076 nan 8.280 nan 0.000 0.552 462 L N 1.723 123.034 121.223 0.148 0.000 2.408 462 L HA 0.460 4.800 4.340 0.000 0.000 0.268 462 L C -1.567 175.329 176.870 0.043 0.000 0.986 462 L CA -0.438 54.455 54.840 0.088 0.000 0.820 462 L CB 1.791 43.898 42.059 0.080 0.000 1.303 462 L HN 0.480 nan 8.230 nan 0.000 0.411 463 L N 5.263 126.509 121.223 0.039 0.000 2.313 463 L HA 0.716 5.056 4.340 0.000 0.000 0.283 463 L C -1.107 175.809 176.870 0.078 0.000 1.013 463 L CA -0.719 54.140 54.840 0.032 0.000 0.816 463 L CB 1.931 44.004 42.059 0.024 0.000 1.236 463 L HN 0.374 nan 8.230 nan 0.000 0.419 464 V N 2.983 122.972 119.914 0.126 0.000 2.487 464 V HA 0.824 4.944 4.120 0.000 0.000 0.298 464 V C -0.212 175.998 176.094 0.194 0.000 1.028 464 V CA -0.506 61.879 62.300 0.141 0.000 0.860 464 V CB 1.631 33.555 31.823 0.168 0.000 0.991 464 V HN 0.818 nan 8.190 nan 0.000 0.427 465 A N 3.066 125.986 122.820 0.166 0.000 2.435 465 A HA 1.050 5.370 4.320 0.000 0.000 0.304 465 A C -0.155 177.559 177.584 0.216 0.000 1.064 465 A CA -0.216 51.922 52.037 0.168 0.000 0.727 465 A CB 2.239 21.311 19.000 0.120 0.000 1.284 465 A HN 1.612 nan 8.150 nan 0.000 0.415 466 G N 0.538 109.448 108.800 0.183 0.000 2.476 466 G HA2 0.579 4.539 3.960 0.000 0.000 0.309 466 G HA3 0.579 4.539 3.960 0.000 0.000 0.309 466 G C -0.500 174.454 174.900 0.091 0.000 1.575 466 G CA 0.159 45.376 45.100 0.194 0.000 0.913 466 G HN 1.287 nan 8.290 nan 0.000 0.623 467 T N -0.687 113.903 114.554 0.060 0.000 2.813 467 T HA 0.529 4.879 4.350 0.000 0.000 0.297 467 T C 1.254 175.955 174.700 0.002 0.000 1.036 467 T CA 0.265 62.377 62.100 0.021 0.000 1.044 467 T CB 1.075 69.950 68.868 0.012 0.000 0.993 467 T HN 1.595 nan 8.240 nan 0.000 0.535 468 T N -1.285 113.263 114.554 -0.009 0.000 2.908 468 T HA 0.395 4.745 4.350 0.000 0.000 0.301 468 T C 1.517 176.199 174.700 -0.031 0.000 1.019 468 T CA 0.120 62.208 62.100 -0.020 0.000 1.152 468 T CB -0.276 68.582 68.868 -0.016 0.000 0.966 468 T HN 1.893 nan 8.240 nan 0.000 0.540 469 G N 2.602 111.375 108.800 -0.044 0.000 2.213 469 G HA2 -0.341 3.619 3.960 0.000 0.000 0.226 469 G HA3 -0.341 3.619 3.960 0.000 0.000 0.226 469 G C 1.164 175.996 174.900 -0.114 0.000 0.992 469 G CA 0.672 45.730 45.100 -0.070 0.000 0.632 469 G HN 1.669 nan 8.290 nan 0.000 0.511 470 S N 0.033 115.681 115.700 -0.085 0.000 2.453 470 S HA 0.389 4.859 4.470 0.000 0.000 0.231 470 S C 2.164 176.647 174.600 -0.196 0.000 1.005 470 S CA 1.575 59.732 58.200 -0.072 0.000 0.949 470 S CB 0.091 63.319 63.200 0.046 0.000 0.774 470 S HN 2.424 nan 8.310 nan 0.000 0.510 471 G N 1.474 110.108 108.800 -0.278 0.000 2.141 471 G HA2 -0.227 3.734 3.960 0.000 0.000 0.195 471 G HA3 -0.227 3.734 3.960 0.000 0.000 0.195 471 G C 0.507 174.882 174.900 -0.875 0.000 1.012 471 G CA 0.327 45.188 45.100 -0.398 0.000 0.696 471 G HN 0.498 nan 8.290 nan 0.000 0.508 472 K N 0.404 120.363 120.400 -0.735 0.000 2.031 472 K HA 0.009 4.330 4.320 0.000 0.000 0.205 472 K C 2.539 178.982 176.600 -0.262 0.000 1.049 472 K CA 1.666 57.587 56.287 -0.609 0.000 0.939 472 K CB -0.298 32.138 32.500 -0.106 0.000 0.717 472 K HN 0.318 nan 8.250 nan 0.000 0.438 473 S N 0.786 116.384 115.700 -0.171 0.000 2.359 473 S HA -0.130 4.340 4.470 0.000 0.000 0.224 473 S C 2.006 176.537 174.600 -0.114 0.000 1.035 473 S CA 1.434 59.579 58.200 -0.092 0.000 1.018 473 S CB -0.256 62.908 63.200 -0.059 0.000 0.876 473 S HN 0.127 nan 8.310 nan 0.000 0.448 474 V N 1.647 121.461 119.914 -0.167 0.000 2.343 474 V HA -0.148 3.972 4.120 0.000 0.000 0.247 474 V C 2.627 178.600 176.094 -0.201 0.000 1.051 474 V CA 1.947 64.128 62.300 -0.197 0.000 1.036 474 V CB -1.475 30.233 31.823 -0.192 0.000 0.654 474 V HN 0.602 nan 8.190 nan 0.000 0.451 475 G N -0.527 108.158 108.800 -0.192 0.000 2.432 475 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 475 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 475 G C 1.620 176.516 174.900 -0.007 0.000 1.135 475 G CA 1.172 46.252 45.100 -0.034 0.000 0.767 475 G HN 0.403 nan 8.290 nan 0.000 0.550 476 V N 1.246 121.149 119.914 -0.019 0.000 2.379 476 V HA -0.143 3.977 4.120 0.000 0.000 0.245 476 V C 2.607 178.662 176.094 -0.065 0.000 1.044 476 V CA 1.598 63.890 62.300 -0.015 0.000 1.036 476 V CB -0.390 31.431 31.823 -0.004 0.000 0.664 476 V HN 0.302 nan 8.190 nan 0.000 0.453 477 N N 0.698 119.354 118.700 -0.074 0.000 2.166 477 N HA -0.133 4.607 4.740 0.000 0.000 0.186 477 N C 1.891 177.298 175.510 -0.171 0.000 1.019 477 N CA 1.650 54.672 53.050 -0.045 0.000 0.856 477 N CB -0.368 38.085 38.487 -0.058 0.000 0.993 477 N HN 0.494 nan 8.380 nan 0.000 0.426 478 A N 0.899 123.526 122.820 -0.323 0.000 1.933 478 A HA -0.078 4.242 4.320 0.000 0.000 0.218 478 A C 2.328 179.753 177.584 -0.265 0.000 1.175 478 A CA 1.128 52.795 52.037 -0.616 0.000 0.628 478 A CB -0.394 18.256 19.000 -0.583 0.000 0.814 478 A HN 0.195 nan 8.150 nan 0.000 0.444 479 M N -0.760 118.767 119.600 -0.122 0.000 2.099 479 M HA -0.067 4.413 4.480 0.000 0.000 0.262 479 M C 2.123 178.407 176.300 -0.028 0.000 1.067 479 M CA 1.375 56.649 55.300 -0.043 0.000 1.124 479 M CB -0.431 32.149 32.600 -0.033 0.000 1.353 479 M HN 0.371 nan 8.290 nan 0.000 0.410 480 L N -0.387 120.794 121.223 -0.070 0.000 2.046 480 L HA -0.231 4.109 4.340 0.000 0.000 0.208 480 L C 2.335 179.200 176.870 -0.007 0.000 1.077 480 L CA 0.863 55.642 54.840 -0.101 0.000 0.747 480 L CB -0.590 41.317 42.059 -0.255 0.000 0.896 480 L HN 0.264 nan 8.230 nan 0.000 0.432 481 L N -0.726 120.538 121.223 0.068 0.000 2.131 481 L HA -0.167 4.173 4.340 0.000 0.000 0.210 481 L C 2.661 179.713 176.870 0.302 0.000 1.092 481 L CA 1.399 56.331 54.840 0.153 0.000 0.759 481 L CB -0.665 41.585 42.059 0.318 0.000 0.903 481 L HN 0.104 nan 8.230 nan 0.000 0.435 482 S N -0.674 115.231 115.700 0.341 0.000 2.382 482 S HA -0.126 4.344 4.470 0.000 0.000 0.228 482 S C 1.887 176.672 174.600 0.310 0.000 1.027 482 S CA 1.050 59.455 58.200 0.341 0.000 0.991 482 S CB -0.140 63.199 63.200 0.230 0.000 0.823 482 S HN 0.259 nan 8.310 nan 0.000 0.469 483 I N 1.465 122.126 120.570 0.152 0.000 2.162 483 I HA -0.054 4.116 4.170 0.000 0.000 0.238 483 I C 2.161 178.333 176.117 0.093 0.000 1.076 483 I CA 1.130 62.480 61.300 0.084 0.000 1.353 483 I CB -1.560 36.419 38.000 -0.034 0.000 1.063 483 I HN 0.265 nan 8.210 nan 0.000 0.408 484 L N -0.339 120.875 121.223 -0.015 0.000 2.189 484 L HA -0.214 4.126 4.340 0.000 0.000 0.214 484 L C 2.333 179.389 176.870 0.310 0.000 1.097 484 L CA 1.489 56.318 54.840 -0.018 0.000 0.764 484 L CB -0.576 41.403 42.059 -0.133 0.000 0.900 484 L HN 0.139 nan 8.230 nan 0.000 0.436 485 F N -0.705 119.440 119.950 0.326 0.000 2.797 485 F HA -0.041 4.487 4.527 0.001 0.000 0.302 485 F C 2.307 178.283 175.800 0.293 0.000 1.130 485 F CA 0.268 58.449 58.000 0.301 0.000 1.387 485 F CB 0.309 39.446 39.000 0.229 0.000 1.107 485 F HN -0.024 nan 8.300 nan 0.000 0.577 486 K N -1.187 119.475 120.400 0.437 0.000 2.511 486 K HA 0.202 4.522 4.320 0.000 0.000 0.209 486 K C 0.051 176.791 176.600 0.234 0.000 1.301 486 K CA 0.238 56.680 56.287 0.260 0.000 0.967 486 K CB 0.664 33.240 32.500 0.127 0.000 1.109 486 K HN -0.090 nan 8.250 nan 0.000 0.561 487 S N 0.409 116.275 115.700 0.277 0.000 2.566 487 S HA 0.300 4.770 4.470 0.000 0.000 0.298 487 S C -0.643 174.179 174.600 0.370 0.000 1.083 487 S CA -0.806 57.544 58.200 0.251 0.000 0.978 487 S CB 1.877 65.167 63.200 0.151 0.000 1.073 487 S HN 0.345 nan 8.310 nan 0.000 0.491 488 T N -0.524 114.193 114.554 0.271 0.000 2.927 488 T HA 0.443 4.793 4.350 0.000 0.000 0.281 488 T C -2.275 172.329 174.700 -0.159 0.000 0.998 488 T CA -2.087 60.114 62.100 0.167 0.000 1.019 488 T CB 0.857 69.848 68.868 0.206 0.000 1.061 488 T HN 0.145 nan 8.240 nan 0.000 0.518 489 P HA -0.114 nan 4.420 nan 0.000 0.219 489 P C 1.418 178.606 177.300 -0.186 0.000 1.144 489 P CA 1.283 64.031 63.100 -0.587 0.000 0.806 489 P CB -0.055 31.270 31.700 -0.625 0.000 0.771 490 S N -2.175 113.471 115.700 -0.091 0.000 2.558 490 S HA 0.073 4.543 4.470 0.000 0.000 0.217 490 S C 1.469 176.083 174.600 0.023 0.000 0.975 490 S CA 0.323 58.514 58.200 -0.015 0.000 0.912 490 S CB -0.512 62.692 63.200 0.006 0.000 0.776 490 S HN 0.226 nan 8.310 nan 0.000 0.526 491 E N 0.791 121.009 120.200 0.030 0.000 2.372 491 E HA 0.493 4.844 4.350 0.000 0.000 0.201 491 E C 0.230 176.868 176.600 0.063 0.000 0.938 491 E CA 0.349 56.784 56.400 0.058 0.000 0.944 491 E CB 0.976 30.721 29.700 0.075 0.000 0.937 491 E HN 0.539 nan 8.360 nan 0.000 0.495 492 A N 1.200 124.058 122.820 0.064 0.000 2.465 492 A HA 0.597 4.917 4.320 0.000 0.000 0.292 492 A C -1.121 176.515 177.584 0.086 0.000 1.041 492 A CA -0.850 51.233 52.037 0.077 0.000 0.718 492 A CB 1.363 20.409 19.000 0.076 0.000 1.266 492 A HN -0.105 nan 8.150 nan 0.000 0.403 493 R N 0.938 121.479 120.500 0.068 0.000 2.778 493 R HA 0.806 5.146 4.340 0.000 0.000 0.277 493 R C -1.189 175.139 176.300 0.047 0.000 0.977 493 R CA -0.686 55.449 56.100 0.057 0.000 0.950 493 R CB 1.518 31.850 30.300 0.054 0.000 1.165 493 R HN 0.702 nan 8.270 nan 0.000 0.474 494 L N 2.277 123.513 121.223 0.022 0.000 2.370 494 L HA 0.634 4.974 4.340 0.000 0.000 0.266 494 L C -0.270 176.577 176.870 -0.039 0.000 1.002 494 L CA -0.786 54.044 54.840 -0.016 0.000 0.818 494 L CB 2.148 44.168 42.059 -0.065 0.000 1.325 494 L HN 0.383 nan 8.230 nan 0.000 0.418 495 I N 2.713 123.259 120.570 -0.040 0.000 2.439 495 I HA 0.397 4.567 4.170 0.000 0.000 0.285 495 I C -0.696 175.382 176.117 -0.065 0.000 1.021 495 I CA -0.226 61.034 61.300 -0.066 0.000 1.091 495 I CB 1.833 39.812 38.000 -0.035 0.000 1.242 495 I HN 0.492 nan 8.210 nan 0.000 0.439 496 M N 7.410 126.959 119.600 -0.085 0.000 2.114 496 M HA 0.514 4.994 4.480 0.000 0.000 0.332 496 M C -0.800 175.465 176.300 -0.058 0.000 1.014 496 M CA -0.422 54.830 55.300 -0.081 0.000 0.956 496 M CB 1.788 34.326 32.600 -0.104 0.000 1.551 496 M HN 0.388 nan 8.290 nan 0.000 0.427 497 I N 2.749 123.298 120.570 -0.035 0.000 2.328 497 I HA 0.206 4.376 4.170 0.000 0.000 0.287 497 I C -0.326 175.790 176.117 -0.002 0.000 1.012 497 I CA -0.236 61.054 61.300 -0.016 0.000 1.195 497 I CB 1.044 39.046 38.000 0.004 0.000 1.350 497 I HN 0.529 nan 8.210 nan 0.000 0.464 498 D N 9.134 129.532 120.400 -0.003 0.000 2.460 498 D HA 0.250 4.890 4.640 0.000 0.000 0.268 498 D C -1.448 174.857 176.300 0.007 0.000 1.153 498 D CA -2.190 51.814 54.000 0.007 0.000 0.929 498 D CB 1.235 42.041 40.800 0.010 0.000 1.015 498 D HN 0.205 nan 8.370 nan 0.000 0.502 499 P HA -0.168 nan 4.420 nan 0.000 0.222 499 P C -0.376 176.926 177.300 0.003 0.000 1.142 499 P CA 0.810 63.914 63.100 0.008 0.000 0.788 499 P CB 0.255 31.962 31.700 0.011 0.000 0.767 500 K N -0.058 120.345 120.400 0.005 0.000 2.425 500 K HA 0.350 4.670 4.320 0.000 0.000 0.259 500 K C 0.347 176.952 176.600 0.008 0.000 0.978 500 K CA -0.801 55.489 56.287 0.004 0.000 0.883 500 K CB 0.894 33.395 32.500 0.003 0.000 1.110 500 K HN -0.219 nan 8.250 nan 0.000 0.436 501 M N 3.426 123.030 119.600 0.007 0.000 2.886 501 M HA -0.076 4.405 4.480 0.000 0.000 0.199 501 M C 0.827 177.137 176.300 0.016 0.000 1.044 501 M CA 0.725 56.032 55.300 0.011 0.000 1.095 501 M CB -0.679 31.926 32.600 0.008 0.000 1.746 501 M HN 0.614 nan 8.290 nan 0.000 0.491 502 L N -0.760 120.474 121.223 0.018 0.000 2.575 502 L HA 0.090 4.430 4.340 0.000 0.000 0.188 502 L C 1.923 178.813 176.870 0.033 0.000 1.290 502 L CA 0.405 55.257 54.840 0.020 0.000 2.165 502 L CB -0.210 41.856 42.059 0.013 0.000 1.984 502 L HN 0.081 nan 8.230 nan 0.000 1.006 503 E N 0.704 120.925 120.200 0.034 0.000 2.095 503 E HA -0.287 4.063 4.350 0.000 0.000 0.212 503 E C 1.991 178.655 176.600 0.107 0.000 1.044 503 E CA 1.994 58.425 56.400 0.053 0.000 0.857 503 E CB -0.638 29.085 29.700 0.038 0.000 0.764 503 E HN 0.532 nan 8.360 nan 0.000 0.462 504 L N 0.569 121.851 121.223 0.099 0.000 2.558 504 L HA 0.046 4.386 4.340 0.000 0.000 0.225 504 L C 2.057 179.050 176.870 0.205 0.000 1.128 504 L CA 0.105 55.041 54.840 0.161 0.000 0.868 504 L CB -0.011 42.064 42.059 0.027 0.000 1.006 504 L HN -0.054 nan 8.230 nan 0.000 0.454 505 S N 0.377 116.148 115.700 0.120 0.000 2.500 505 S HA -0.076 4.394 4.470 0.000 0.000 0.239 505 S C 1.860 176.518 174.600 0.097 0.000 0.989 505 S CA 0.586 58.842 58.200 0.093 0.000 0.951 505 S CB -0.104 63.128 63.200 0.053 0.000 0.759 505 S HN 0.320 nan 8.310 nan 0.000 0.523 506 I N 0.527 121.156 120.570 0.098 0.000 3.001 506 I HA -0.049 4.122 4.170 0.000 0.000 0.268 506 I C 0.470 176.526 176.117 -0.101 0.000 1.267 506 I CA 1.169 62.461 61.300 -0.014 0.000 1.472 506 I CB -0.449 37.494 38.000 -0.096 0.000 1.089 506 I HN 0.295 nan 8.210 nan 0.000 0.468 507 Y N 0.783 121.088 120.300 0.007 0.000 2.457 507 Y HA 0.166 4.716 4.550 -0.000 0.000 0.263 507 Y C 0.839 176.749 175.900 0.017 0.000 1.164 507 Y CA -0.507 57.591 58.100 -0.003 0.000 1.274 507 Y CB -0.254 38.190 38.460 -0.027 0.000 1.097 507 Y HN 0.065 nan 8.280 nan 0.000 0.523 508 E N 0.575 120.866 120.200 0.152 0.000 2.529 508 E HA 0.222 4.572 4.350 0.000 0.000 0.259 508 E C 1.337 178.012 176.600 0.126 0.000 0.966 508 E CA 1.246 57.724 56.400 0.131 0.000 0.937 508 E CB 0.113 29.872 29.700 0.099 0.000 0.923 508 E HN 0.527 nan 8.360 nan 0.000 0.468 509 G N 3.630 112.532 108.800 0.170 0.000 2.241 509 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 509 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 509 G C 0.596 175.550 174.900 0.090 0.000 0.998 509 G CA 0.074 45.243 45.100 0.115 0.000 0.621 509 G HN 0.857 nan 8.290 nan 0.000 0.519 510 I N -0.393 120.250 120.570 0.122 0.000 2.752 510 I HA 0.334 4.504 4.170 0.000 0.000 0.287 510 I C -0.099 176.070 176.117 0.087 0.000 1.188 510 I CA -1.069 60.305 61.300 0.124 0.000 1.427 510 I CB 0.760 38.833 38.000 0.121 0.000 1.365 510 I HN -0.011 nan 8.210 nan 0.000 0.585 511 P HA -0.180 nan 4.420 nan 0.000 0.223 511 P C 0.904 178.094 177.300 -0.184 0.000 1.144 511 P CA 1.717 64.756 63.100 -0.102 0.000 0.783 511 P CB -0.149 31.467 31.700 -0.140 0.000 0.771 512 H N -0.442 118.496 119.070 -0.220 0.000 2.462 512 H HA 0.109 4.665 4.556 0.000 0.000 0.292 512 H C 1.132 176.409 175.328 -0.085 0.000 1.049 512 H CA 0.054 55.984 56.048 -0.197 0.000 1.334 512 H CB -0.994 28.594 29.762 -0.289 0.000 1.404 512 H HN 0.110 nan 8.280 nan 0.000 0.544 513 L N 1.409 122.692 121.223 0.100 0.000 2.540 513 L HA -0.072 4.268 4.340 0.000 0.000 0.276 513 L C 0.957 177.891 176.870 0.106 0.000 1.212 513 L CA 0.129 55.026 54.840 0.094 0.000 0.893 513 L CB 0.671 42.833 42.059 0.173 0.000 1.138 513 L HN 0.312 nan 8.230 nan 0.000 0.491 514 L N 3.462 124.670 121.223 -0.025 0.000 2.446 514 L HA 0.056 4.397 4.340 0.000 0.000 0.219 514 L C 0.548 177.309 176.870 -0.182 0.000 1.116 514 L CA 0.111 54.892 54.840 -0.098 0.000 0.844 514 L CB 0.013 41.922 42.059 -0.250 0.000 0.970 514 L HN 0.834 nan 8.230 nan 0.000 0.457 515 C N -5.785 113.316 119.300 -0.332 0.000 3.295 515 C HA 0.547 5.007 4.460 0.000 0.000 0.341 515 C C -2.806 171.624 174.990 -0.933 0.000 1.418 515 C CA -1.927 56.646 59.018 -0.742 0.000 1.240 515 C CB 0.987 28.433 27.740 -0.490 0.000 1.562 515 C HN -0.215 nan 8.230 nan 0.000 0.457 516 P HA 0.222 nan 4.420 nan 0.000 0.271 516 P C -0.425 176.712 177.300 -0.272 0.000 1.233 516 P CA -0.149 62.611 63.100 -0.568 0.000 0.789 516 P CB 0.305 31.782 31.700 -0.372 0.000 0.951 517 V N 2.118 121.959 119.914 -0.122 0.000 2.458 517 V HA -0.050 4.070 4.120 0.000 0.000 0.287 517 V C 0.401 176.448 176.094 -0.079 0.000 1.009 517 V CA 0.187 62.444 62.300 -0.072 0.000 1.091 517 V CB -0.085 31.733 31.823 -0.007 0.000 0.960 517 V HN 0.203 nan 8.190 nan 0.000 0.476 518 V N 5.489 125.352 119.914 -0.084 0.000 2.450 518 V HA 0.051 4.171 4.120 0.000 0.000 0.281 518 V C 1.168 177.238 176.094 -0.039 0.000 1.019 518 V CA 0.542 62.800 62.300 -0.070 0.000 1.062 518 V CB 0.502 32.285 31.823 -0.068 0.000 0.979 518 V HN 1.049 nan 8.190 nan 0.000 0.477 519 T N 1.702 116.236 114.554 -0.034 0.000 3.018 519 T HA 0.026 4.376 4.350 0.000 0.000 0.246 519 T C 0.738 175.429 174.700 -0.014 0.000 1.026 519 T CA 0.139 62.228 62.100 -0.018 0.000 1.081 519 T CB 0.083 68.942 68.868 -0.014 0.000 0.970 519 T HN 0.823 nan 8.240 nan 0.000 0.475 520 D N 1.557 121.945 120.400 -0.020 0.000 2.317 520 D HA 0.054 4.694 4.640 0.000 0.000 0.252 520 D C 1.007 177.300 176.300 -0.011 0.000 1.174 520 D CA -0.256 53.736 54.000 -0.014 0.000 0.866 520 D CB 1.092 41.882 40.800 -0.017 0.000 1.127 520 D HN -0.055 nan 8.370 nan 0.000 0.467 521 M N 3.733 123.331 119.600 -0.004 0.000 2.213 521 M HA -0.114 4.366 4.480 0.000 0.000 0.263 521 M C 1.797 178.099 176.300 0.003 0.000 1.062 521 M CA 1.074 56.375 55.300 0.002 0.000 1.105 521 M CB -0.793 31.811 32.600 0.007 0.000 1.385 521 M HN 0.383 nan 8.290 nan 0.000 0.417 522 K N 0.482 120.882 120.400 0.001 0.000 2.057 522 K HA -0.128 4.192 4.320 0.000 0.000 0.207 522 K C 1.939 178.539 176.600 0.000 0.000 1.049 522 K CA 1.221 57.509 56.287 0.002 0.000 0.931 522 K CB -0.436 32.065 32.500 0.001 0.000 0.714 522 K HN 0.528 nan 8.250 nan 0.000 0.440 523 E N 0.422 120.617 120.200 -0.009 0.000 2.106 523 E HA -0.123 4.227 4.350 0.000 0.000 0.192 523 E C 2.005 178.595 176.600 -0.016 0.000 0.984 523 E CA 0.919 57.308 56.400 -0.018 0.000 0.806 523 E CB -0.078 29.601 29.700 -0.036 0.000 0.750 523 E HN 0.284 nan 8.360 nan 0.000 0.458 524 A N 1.589 124.403 122.820 -0.011 0.000 1.902 524 A HA -0.152 4.168 4.320 0.000 0.000 0.217 524 A C 2.409 180.001 177.584 0.014 0.000 1.181 524 A CA 1.696 53.731 52.037 -0.003 0.000 0.623 524 A CB -0.626 18.376 19.000 0.004 0.000 0.818 524 A HN 0.298 nan 8.150 nan 0.000 0.443 525 A N 0.386 123.217 122.820 0.017 0.000 1.908 525 A HA -0.223 4.097 4.320 0.000 0.000 0.218 525 A C 1.910 179.516 177.584 0.036 0.000 1.181 525 A CA 1.845 53.897 52.037 0.025 0.000 0.627 525 A CB -0.636 18.376 19.000 0.020 0.000 0.818 525 A HN 0.568 nan 8.150 nan 0.000 0.445 526 N N 0.385 119.105 118.700 0.035 0.000 2.188 526 N HA -0.074 4.666 4.740 0.000 0.000 0.184 526 N C 1.849 177.420 175.510 0.102 0.000 1.018 526 N CA 1.419 54.504 53.050 0.058 0.000 0.858 526 N CB -0.560 37.950 38.487 0.038 0.000 0.989 526 N HN 0.483 nan 8.380 nan 0.000 0.426 527 A N 1.358 124.216 122.820 0.064 0.000 1.933 527 A HA -0.042 4.278 4.320 0.000 0.000 0.218 527 A C 2.363 180.055 177.584 0.180 0.000 1.175 527 A CA 0.831 52.921 52.037 0.088 0.000 0.628 527 A CB -0.609 18.390 19.000 -0.002 0.000 0.814 527 A HN 0.185 nan 8.150 nan 0.000 0.444 528 L N -1.359 119.928 121.223 0.108 0.000 2.056 528 L HA -0.159 4.181 4.340 0.000 0.000 0.207 528 L C 2.888 179.812 176.870 0.089 0.000 1.078 528 L CA 1.377 56.269 54.840 0.087 0.000 0.749 528 L CB -0.524 41.559 42.059 0.040 0.000 0.901 528 L HN 0.365 nan 8.230 nan 0.000 0.433 529 R N -0.845 119.708 120.500 0.088 0.000 2.083 529 R HA -0.246 4.094 4.340 0.000 0.000 0.237 529 R C 2.121 178.471 176.300 0.083 0.000 1.137 529 R CA 2.125 58.263 56.100 0.064 0.000 0.951 529 R CB -0.531 29.805 30.300 0.062 0.000 0.851 529 R HN 0.397 nan 8.270 nan 0.000 0.434 530 W N 1.370 122.660 121.300 -0.016 0.000 2.338 530 W HA -0.214 4.446 4.660 0.000 0.000 0.304 530 W C 2.107 178.618 176.519 -0.013 0.000 1.212 530 W CA 1.922 59.259 57.345 -0.014 0.000 1.264 530 W CB -0.219 29.231 29.460 -0.016 0.000 1.142 530 W HN -0.062 nan 8.180 nan 0.000 0.512 531 S N 0.116 115.908 115.700 0.154 0.000 2.382 531 S HA -0.205 4.266 4.470 0.000 0.000 0.228 531 S C 1.793 176.293 174.600 -0.167 0.000 1.027 531 S CA 1.590 59.772 58.200 -0.030 0.000 0.991 531 S CB -0.800 62.482 63.200 0.137 0.000 0.823 531 S HN 0.174 nan 8.310 nan 0.000 0.469 532 V N 2.035 121.888 119.914 -0.102 0.000 2.343 532 V HA -0.181 3.939 4.120 0.000 0.000 0.247 532 V C 2.658 178.657 176.094 -0.157 0.000 1.051 532 V CA 1.646 63.885 62.300 -0.101 0.000 1.036 532 V CB -1.275 30.509 31.823 -0.065 0.000 0.654 532 V HN 0.541 nan 8.190 nan 0.000 0.451 533 A N 0.254 122.939 122.820 -0.225 0.000 1.873 533 A HA -0.236 4.084 4.320 0.000 0.000 0.215 533 A C 2.220 179.590 177.584 -0.357 0.000 1.186 533 A CA 1.931 53.812 52.037 -0.260 0.000 0.616 533 A CB -0.560 18.275 19.000 -0.275 0.000 0.823 533 A HN 0.525 nan 8.150 nan 0.000 0.442 534 E N -0.034 119.790 120.200 -0.626 0.000 2.160 534 E HA -0.225 4.125 4.350 0.000 0.000 0.195 534 E C 1.920 178.316 176.600 -0.341 0.000 0.991 534 E CA 1.770 57.783 56.400 -0.645 0.000 0.810 534 E CB -0.434 28.571 29.700 -1.159 0.000 0.742 534 E HN 0.625 nan 8.360 nan 0.000 0.466 535 M N -0.028 119.426 119.600 -0.242 0.000 2.099 535 M HA -0.151 4.329 4.480 0.000 0.000 0.262 535 M C 1.659 177.984 176.300 0.042 0.000 1.067 535 M CA 1.774 57.026 55.300 -0.079 0.000 1.124 535 M CB -0.089 32.507 32.600 -0.007 0.000 1.353 535 M HN -0.003 nan 8.290 nan 0.000 0.410 536 E N 0.361 120.556 120.200 -0.008 0.000 2.085 536 E HA -0.257 4.093 4.350 0.000 0.000 0.194 536 E C 2.075 178.677 176.600 0.004 0.000 0.994 536 E CA 1.357 57.770 56.400 0.022 0.000 0.801 536 E CB -0.620 29.052 29.700 -0.048 0.000 0.743 536 E HN 0.609 nan 8.360 nan 0.000 0.453 537 R N 1.197 121.649 120.500 -0.081 0.000 2.081 537 R HA -0.091 4.249 4.340 0.000 0.000 0.235 537 R C 2.295 178.528 176.300 -0.111 0.000 1.131 537 R CA 1.107 57.150 56.100 -0.094 0.000 0.960 537 R CB 0.007 30.224 30.300 -0.138 0.000 0.856 537 R HN 0.051 nan 8.270 nan 0.000 0.436 538 R N -0.828 119.570 120.500 -0.170 0.000 2.075 538 R HA -0.146 4.194 4.340 0.000 0.000 0.232 538 R C 2.199 178.347 176.300 -0.253 0.000 1.126 538 R CA 1.727 57.658 56.100 -0.281 0.000 0.963 538 R CB -0.464 29.616 30.300 -0.366 0.000 0.858 538 R HN 0.323 nan 8.270 nan 0.000 0.435 539 Y N 0.609 120.835 120.300 -0.123 0.000 2.181 539 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 539 Y C 2.697 178.559 175.900 -0.063 0.000 1.146 539 Y CA 1.406 59.456 58.100 -0.083 0.000 1.164 539 Y CB -0.097 38.321 38.460 -0.071 0.000 0.982 539 Y HN -0.027 nan 8.280 nan 0.000 0.515 540 R N 0.013 120.563 120.500 0.084 0.000 2.081 540 R HA -0.197 4.143 4.340 0.000 0.000 0.235 540 R C 2.276 178.587 176.300 0.019 0.000 1.131 540 R CA 1.447 57.571 56.100 0.040 0.000 0.960 540 R CB -0.586 29.721 30.300 0.013 0.000 0.856 540 R HN 0.373 nan 8.270 nan 0.000 0.436 541 L N 0.383 121.590 121.223 -0.027 0.000 1.955 541 L HA -0.261 4.079 4.340 0.000 0.000 0.213 541 L C 2.412 179.298 176.870 0.027 0.000 1.072 541 L CA 1.657 56.482 54.840 -0.024 0.000 0.755 541 L CB -0.179 41.788 42.059 -0.153 0.000 0.888 541 L HN 0.311 nan 8.230 nan 0.000 0.432 542 M N -0.972 118.611 119.600 -0.028 0.000 2.195 542 M HA -0.247 4.233 4.480 0.000 0.000 0.260 542 M C 2.310 178.653 176.300 0.072 0.000 1.066 542 M CA 1.772 57.099 55.300 0.045 0.000 1.089 542 M CB -0.608 31.967 32.600 -0.043 0.000 1.377 542 M HN 0.436 nan 8.290 nan 0.000 0.411 543 A N 0.584 123.443 122.820 0.065 0.000 1.877 543 A HA -0.076 4.244 4.320 0.000 0.000 0.216 543 A C 2.419 180.039 177.584 0.060 0.000 1.186 543 A CA 2.027 54.104 52.037 0.067 0.000 0.620 543 A CB -1.001 18.038 19.000 0.065 0.000 0.822 543 A HN 0.502 nan 8.150 nan 0.000 0.443 544 A N -0.744 122.113 122.820 0.061 0.000 1.933 544 A HA -0.125 4.195 4.320 0.000 0.000 0.218 544 A C 2.117 179.742 177.584 0.069 0.000 1.175 544 A CA 1.927 54.000 52.037 0.061 0.000 0.628 544 A CB -0.480 18.558 19.000 0.064 0.000 0.814 544 A HN 0.484 nan 8.150 nan 0.000 0.444 545 M N -1.573 118.083 119.600 0.094 0.000 2.492 545 M HA 0.110 4.590 4.480 0.000 0.000 0.262 545 M C 1.463 177.802 176.300 0.066 0.000 1.090 545 M CA 1.109 56.466 55.300 0.094 0.000 1.110 545 M CB -1.060 31.640 32.600 0.167 0.000 1.407 545 M HN 0.804 nan 8.290 nan 0.000 0.470 546 G N 1.614 110.452 108.800 0.064 0.000 2.212 546 G HA2 -0.167 3.793 3.960 0.000 0.000 0.255 546 G HA3 -0.167 3.793 3.960 0.000 0.000 0.255 546 G C -0.181 174.750 174.900 0.052 0.000 1.062 546 G CA -0.006 45.123 45.100 0.049 0.000 0.815 546 G HN 0.348 nan 8.290 nan 0.000 0.497 547 V N -0.550 119.406 119.914 0.071 0.000 2.815 547 V HA 0.522 4.642 4.120 0.000 0.000 0.314 547 V C 1.428 177.560 176.094 0.063 0.000 1.064 547 V CA -0.744 61.600 62.300 0.073 0.000 0.952 547 V CB 1.780 33.675 31.823 0.120 0.000 1.020 547 V HN 0.328 nan 8.190 nan 0.000 0.439 548 R N 1.716 122.247 120.500 0.053 0.000 2.254 548 R HA 0.188 4.528 4.340 0.000 0.000 0.195 548 R C -0.109 176.207 176.300 0.027 0.000 0.957 548 R CA 0.582 56.711 56.100 0.049 0.000 1.024 548 R CB 0.169 30.497 30.300 0.046 0.000 0.952 548 R HN 0.954 nan 8.270 nan 0.000 0.484 549 N N -2.586 116.125 118.700 0.018 0.000 3.227 549 N HA -0.036 4.704 4.740 0.000 0.000 0.241 549 N C -0.010 175.511 175.510 0.017 0.000 1.480 549 N CA -0.691 52.346 53.050 -0.022 0.000 0.886 549 N CB 0.281 38.770 38.487 0.004 0.000 1.406 549 N HN -0.217 nan 8.380 nan 0.000 0.514 550 L N 0.102 121.313 121.223 -0.019 0.000 2.051 550 L HA -0.091 4.249 4.340 0.000 0.000 0.214 550 L C 2.158 179.111 176.870 0.138 0.000 1.076 550 L CA 2.783 57.649 54.840 0.043 0.000 0.758 550 L CB -1.187 40.878 42.059 0.011 0.000 0.890 550 L HN 0.846 nan 8.230 nan 0.000 0.433 551 A N -0.712 122.161 122.820 0.088 0.000 1.851 551 A HA -0.134 4.187 4.320 0.000 0.000 0.216 551 A C 2.387 180.017 177.584 0.077 0.000 1.195 551 A CA 1.885 53.968 52.037 0.078 0.000 0.622 551 A CB -1.688 17.344 19.000 0.053 0.000 0.831 551 A HN 0.530 nan 8.150 nan 0.000 0.444 552 G N -1.424 107.420 108.800 0.073 0.000 2.442 552 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 552 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 552 G C 1.463 176.404 174.900 0.069 0.000 1.141 552 G CA 1.224 46.358 45.100 0.057 0.000 0.763 552 G HN 0.522 nan 8.290 nan 0.000 0.554 553 F N 1.894 121.833 119.950 -0.019 0.000 2.075 553 F HA -0.090 4.437 4.527 0.000 0.000 0.297 553 F C 2.358 178.151 175.800 -0.012 0.000 1.113 553 F CA 2.088 60.076 58.000 -0.020 0.000 1.218 553 F CB -0.554 38.425 39.000 -0.034 0.000 0.984 553 F HN 0.191 nan 8.300 nan 0.000 0.472 554 N N -0.360 118.361 118.700 0.036 0.000 2.289 554 N HA -0.155 4.585 4.740 0.000 0.000 0.184 554 N C 1.797 177.234 175.510 -0.122 0.000 1.016 554 N CA 0.846 53.854 53.050 -0.071 0.000 0.872 554 N CB -0.069 38.472 38.487 0.090 0.000 0.973 554 N HN 0.339 nan 8.380 nan 0.000 0.433 555 R N 0.982 121.433 120.500 -0.081 0.000 2.061 555 R HA -0.050 4.290 4.340 0.000 0.000 0.230 555 R C 2.094 178.323 176.300 -0.118 0.000 1.140 555 R CA 1.020 57.077 56.100 -0.071 0.000 0.940 555 R CB -0.198 30.079 30.300 -0.038 0.000 0.839 555 R HN -0.013 nan 8.270 nan 0.000 0.429 556 K N 0.657 120.967 120.400 -0.150 0.000 2.052 556 K HA -0.196 4.124 4.320 0.000 0.000 0.215 556 K C 1.969 178.438 176.600 -0.217 0.000 1.053 556 K CA 1.714 57.898 56.287 -0.171 0.000 0.934 556 K CB -0.766 31.615 32.500 -0.198 0.000 0.717 556 K HN 0.067 nan 8.250 nan 0.000 0.450 557 V N 0.463 120.164 119.914 -0.355 0.000 2.515 557 V HA -0.223 3.897 4.120 0.000 0.000 0.250 557 V C 2.183 178.175 176.094 -0.171 0.000 1.058 557 V CA 2.013 64.126 62.300 -0.313 0.000 1.064 557 V CB -0.259 31.282 31.823 -0.470 0.000 0.675 557 V HN 0.387 nan 8.190 nan 0.000 0.461 558 K N -0.506 119.809 120.400 -0.141 0.000 2.007 558 K HA -0.167 4.153 4.320 0.000 0.000 0.206 558 K C 1.903 178.463 176.600 -0.066 0.000 1.047 558 K CA 1.825 58.064 56.287 -0.081 0.000 0.937 558 K CB -0.292 32.173 32.500 -0.058 0.000 0.718 558 K HN 0.502 nan 8.250 nan 0.000 0.438 559 D N 0.772 121.130 120.400 -0.069 0.000 2.133 559 D HA -0.216 4.424 4.640 0.000 0.000 0.192 559 D C 1.789 178.059 176.300 -0.051 0.000 1.001 559 D CA 1.605 55.573 54.000 -0.053 0.000 0.844 559 D CB -0.461 40.308 40.800 -0.052 0.000 0.944 559 D HN 0.363 nan 8.370 nan 0.000 0.447 560 A N 0.996 123.776 122.820 -0.066 0.000 1.917 560 A HA -0.273 4.047 4.320 0.000 0.000 0.219 560 A C 2.096 179.652 177.584 -0.047 0.000 1.182 560 A CA 1.970 53.972 52.037 -0.058 0.000 0.633 560 A CB -0.646 18.309 19.000 -0.075 0.000 0.819 560 A HN 0.295 nan 8.150 nan 0.000 0.448 561 E N -0.598 119.572 120.200 -0.050 0.000 2.107 561 E HA -0.160 4.191 4.350 0.000 0.000 0.191 561 E C 1.885 178.467 176.600 -0.028 0.000 0.982 561 E CA 1.150 57.528 56.400 -0.037 0.000 0.809 561 E CB -0.162 29.516 29.700 -0.036 0.000 0.756 561 E HN 0.747 nan 8.360 nan 0.000 0.459 562 E N 0.215 120.397 120.200 -0.029 0.000 2.347 562 E HA -0.051 4.299 4.350 0.000 0.000 0.196 562 E C 1.035 177.623 176.600 -0.021 0.000 1.008 562 E CA 0.514 56.901 56.400 -0.022 0.000 0.852 562 E CB 0.198 29.885 29.700 -0.022 0.000 0.783 562 E HN 0.112 nan 8.360 nan 0.000 0.505 563 A N 0.088 122.894 122.820 -0.024 0.000 2.577 563 A HA 0.429 4.749 4.320 0.000 0.000 0.280 563 A C 1.541 179.114 177.584 -0.019 0.000 1.331 563 A CA 0.403 52.428 52.037 -0.021 0.000 0.935 563 A CB -0.360 18.626 19.000 -0.023 0.000 1.082 563 A HN 0.259 nan 8.150 nan 0.000 0.525 564 G N -0.287 108.502 108.800 -0.019 0.000 2.366 564 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 564 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 564 G C 0.627 175.516 174.900 -0.019 0.000 0.986 564 G CA 1.255 46.345 45.100 -0.017 0.000 0.632 564 G HN 0.782 nan 8.290 nan 0.000 0.555 565 T N 4.180 118.721 114.554 -0.022 0.000 3.400 565 T HA 0.495 4.845 4.350 0.000 0.000 0.364 565 T C -1.891 172.792 174.700 -0.029 0.000 1.636 565 T CA -0.532 61.554 62.100 -0.022 0.000 1.211 565 T CB 1.632 70.488 68.868 -0.020 0.000 1.180 565 T HN 0.403 nan 8.240 nan 0.000 0.730 566 P HA 0.120 nan 4.420 nan 0.000 0.267 566 P C -0.083 177.195 177.300 -0.038 0.000 1.200 566 P CA -0.321 62.757 63.100 -0.037 0.000 0.772 566 P CB 1.070 32.751 31.700 -0.033 0.000 0.855 567 L N 1.045 122.239 121.223 -0.049 0.000 2.439 567 L HA 0.406 4.746 4.340 0.000 0.000 0.261 567 L C 1.288 178.143 176.870 -0.024 0.000 1.153 567 L CA -0.056 54.760 54.840 -0.040 0.000 0.808 567 L CB 0.723 42.743 42.059 -0.065 0.000 1.126 567 L HN 0.415 nan 8.230 nan 0.000 0.460 568 T N -0.642 113.907 114.554 -0.008 0.000 2.887 568 T HA 0.126 4.476 4.350 0.000 0.000 0.288 568 T C -0.585 174.135 174.700 0.034 0.000 1.021 568 T CA -0.732 61.365 62.100 -0.006 0.000 1.000 568 T CB 1.247 70.100 68.868 -0.025 0.000 1.034 568 T HN 0.562 nan 8.240 nan 0.000 0.467 569 D N 4.680 125.106 120.400 0.042 0.000 2.536 569 D HA 0.024 4.664 4.640 0.000 0.000 0.260 569 D C -1.059 175.322 176.300 0.136 0.000 1.270 569 D CA -1.259 52.802 54.000 0.102 0.000 0.934 569 D CB 1.351 42.217 40.800 0.110 0.000 1.129 569 D HN 0.370 nan 8.370 nan 0.000 0.533 570 P HA -0.056 nan 4.420 nan 0.000 0.233 570 P C 1.177 178.545 177.300 0.114 0.000 1.167 570 P CA 0.408 63.575 63.100 0.111 0.000 0.770 570 P CB 0.342 32.096 31.700 0.090 0.000 0.837 571 L N -1.220 120.077 121.223 0.122 0.000 2.685 571 L HA 0.253 4.593 4.340 0.000 0.000 0.233 571 L C 0.836 177.777 176.870 0.119 0.000 1.173 571 L CA -0.554 54.341 54.840 0.091 0.000 0.961 571 L CB -0.538 41.560 42.059 0.064 0.000 1.217 571 L HN -0.093 nan 8.230 nan 0.000 0.478 572 F N 2.831 122.793 119.950 0.019 0.000 2.427 572 F HA 0.307 4.834 4.527 0.000 0.000 0.352 572 F C 0.894 176.702 175.800 0.013 0.000 1.100 572 F CA -0.698 57.312 58.000 0.017 0.000 1.191 572 F CB 0.480 39.492 39.000 0.020 0.000 1.128 572 F HN 0.063 nan 8.300 nan 0.000 0.533 573 R N 6.447 126.412 120.500 -0.891 0.000 2.310 573 R HA 0.483 4.823 4.340 0.000 0.000 0.324 573 R C -1.009 174.713 176.300 -0.965 0.000 0.955 573 R CA -0.867 54.825 56.100 -0.681 0.000 0.830 573 R CB 0.937 31.035 30.300 -0.337 0.000 1.154 573 R HN 0.686 nan 8.270 nan 0.000 0.458 574 R N 2.449 122.577 120.500 -0.621 0.000 2.489 574 R HA 0.012 4.352 4.340 0.000 0.000 0.287 574 R C 0.019 176.209 176.300 -0.184 0.000 1.053 574 R CA 0.166 56.083 56.100 -0.304 0.000 1.036 574 R CB 0.698 30.979 30.300 -0.032 0.000 0.966 574 R HN 0.773 nan 8.270 nan 0.000 0.432 575 E N 0.232 120.370 120.200 -0.102 0.000 2.514 575 E HA 0.059 4.409 4.350 0.000 0.000 0.215 575 E C -0.102 176.493 176.600 -0.008 0.000 0.946 575 E CA 0.018 56.384 56.400 -0.057 0.000 1.038 575 E CB 1.179 30.848 29.700 -0.052 0.000 1.069 575 E HN 0.436 nan 8.360 nan 0.000 0.503 576 S N -0.102 115.612 115.700 0.023 0.000 2.579 576 S HA 0.298 4.768 4.470 0.000 0.000 0.272 576 S C -2.448 172.184 174.600 0.052 0.000 1.141 576 S CA -1.426 56.796 58.200 0.036 0.000 0.843 576 S CB 1.407 64.633 63.200 0.044 0.000 1.122 576 S HN -0.280 nan 8.310 nan 0.000 0.468 577 P HA 0.017 nan 4.420 nan 0.000 0.222 577 P C 0.215 177.548 177.300 0.055 0.000 1.147 577 P CA 0.877 64.004 63.100 0.044 0.000 0.790 577 P CB 0.110 31.828 31.700 0.030 0.000 0.780 578 D N -0.865 119.568 120.400 0.055 0.000 2.110 578 D HA -0.065 4.575 4.640 0.000 0.000 0.202 578 D C 0.244 176.591 176.300 0.078 0.000 0.975 578 D CA 0.901 54.933 54.000 0.054 0.000 0.839 578 D CB -1.117 39.710 40.800 0.045 0.000 0.996 578 D HN 0.102 nan 8.370 nan 0.000 0.464 579 D N 1.839 122.314 120.400 0.124 0.000 2.877 579 D HA -0.054 4.586 4.640 0.000 0.000 0.220 579 D C 0.079 176.484 176.300 0.175 0.000 1.089 579 D CA 0.979 55.111 54.000 0.221 0.000 0.811 579 D CB 0.309 41.351 40.800 0.403 0.000 1.162 579 D HN 0.191 nan 8.370 nan 0.000 0.513 580 E N 2.085 122.277 120.200 -0.014 0.000 2.222 580 E HA 0.325 4.675 4.350 0.000 0.000 0.267 580 E C -2.376 173.854 176.600 -0.616 0.000 0.884 580 E CA -2.100 54.199 56.400 -0.168 0.000 0.764 580 E CB 1.690 31.325 29.700 -0.108 0.000 1.169 580 E HN 0.100 nan 8.360 nan 0.000 0.413 581 P HA 0.009 nan 4.420 nan 0.000 0.258 581 P C -2.362 174.615 177.300 -0.537 0.000 1.187 581 P CA -0.667 61.872 63.100 -0.935 0.000 0.767 581 P CB -0.239 31.284 31.700 -0.296 0.000 0.770 582 P HA -0.008 nan 4.420 nan 0.000 0.269 582 P C -0.396 176.826 177.300 -0.129 0.000 1.215 582 P CA -0.111 62.849 63.100 -0.234 0.000 0.780 582 P CB 0.788 32.397 31.700 -0.153 0.000 0.898 583 Q N 1.325 121.080 119.800 -0.076 0.000 2.293 583 Q HA 0.283 4.624 4.340 0.000 0.000 0.251 583 Q C -0.474 175.525 176.000 -0.002 0.000 0.930 583 Q CA -0.612 55.167 55.803 -0.039 0.000 0.893 583 Q CB 0.441 29.158 28.738 -0.036 0.000 1.215 583 Q HN 0.414 nan 8.270 nan 0.000 0.425 584 L N 2.782 124.014 121.223 0.016 0.000 2.397 584 L HA 0.273 4.613 4.340 0.000 0.000 0.271 584 L C 0.054 176.951 176.870 0.044 0.000 1.148 584 L CA -0.209 54.669 54.840 0.064 0.000 0.825 584 L CB 1.121 43.224 42.059 0.073 0.000 1.117 584 L HN 0.754 nan 8.230 nan 0.000 0.456 585 S N -0.439 115.320 115.700 0.098 0.000 2.599 585 S HA 0.519 4.989 4.470 0.000 0.000 0.294 585 S C -0.280 174.411 174.600 0.152 0.000 1.094 585 S CA -0.877 57.368 58.200 0.075 0.000 0.931 585 S CB 1.682 64.919 63.200 0.062 0.000 1.093 585 S HN 0.653 nan 8.310 nan 0.000 0.488 586 T N 0.732 115.350 114.554 0.107 0.000 2.946 586 T HA 0.328 4.679 4.350 0.000 0.000 0.311 586 T C 0.059 174.885 174.700 0.210 0.000 1.063 586 T CA -0.401 61.802 62.100 0.173 0.000 1.139 586 T CB -0.492 68.428 68.868 0.087 0.000 0.994 586 T HN 0.557 nan 8.240 nan 0.000 0.547 587 L N 5.059 126.451 121.223 0.280 0.000 2.325 587 L HA 0.479 4.819 4.340 0.000 0.000 0.279 587 L C -1.668 175.262 176.870 0.099 0.000 1.054 587 L CA -2.460 52.460 54.840 0.133 0.000 0.804 587 L CB 1.449 43.508 42.059 0.001 0.000 1.200 587 L HN 0.579 nan 8.230 nan 0.000 0.436 588 P HA 0.141 nan 4.420 nan 0.000 0.279 588 P C -0.751 176.593 177.300 0.073 0.000 1.252 588 P CA -0.470 62.672 63.100 0.069 0.000 0.811 588 P CB 0.956 32.691 31.700 0.059 0.000 1.035 589 T N 2.606 117.208 114.554 0.080 0.000 2.794 589 T HA 0.272 4.623 4.350 0.000 0.000 0.296 589 T C 0.468 175.238 174.700 0.116 0.000 0.949 589 T CA -0.056 62.108 62.100 0.107 0.000 1.101 589 T CB -0.189 68.729 68.868 0.083 0.000 0.905 589 T HN 0.166 nan 8.240 nan 0.000 0.516 590 I N 4.067 124.724 120.570 0.145 0.000 2.353 590 I HA 0.382 4.552 4.170 0.000 0.000 0.293 590 I C -0.001 176.214 176.117 0.164 0.000 0.992 590 I CA -0.638 60.749 61.300 0.145 0.000 1.268 590 I CB 1.298 39.398 38.000 0.167 0.000 1.387 590 I HN 0.281 nan 8.210 nan 0.000 0.478 591 V N 6.923 126.904 119.914 0.113 0.000 2.531 591 V HA 0.397 4.517 4.120 0.000 0.000 0.301 591 V C -0.126 176.006 176.094 0.063 0.000 1.034 591 V CA -0.689 61.670 62.300 0.098 0.000 0.865 591 V CB 2.501 34.348 31.823 0.041 0.000 0.995 591 V HN 0.438 nan 8.190 nan 0.000 0.424 592 V N 5.796 125.755 119.914 0.074 0.000 2.357 592 V HA 0.527 4.647 4.120 0.000 0.000 0.284 592 V C -0.172 175.935 176.094 0.021 0.000 1.018 592 V CA -0.649 61.678 62.300 0.044 0.000 0.841 592 V CB 1.740 33.599 31.823 0.060 0.000 0.991 592 V HN 0.728 nan 8.190 nan 0.000 0.437 593 V N 3.804 123.711 119.914 -0.011 0.000 2.448 593 V HA 0.781 4.901 4.120 0.000 0.000 0.295 593 V C -0.522 175.569 176.094 -0.006 0.000 1.025 593 V CA -0.571 61.719 62.300 -0.016 0.000 0.859 593 V CB 1.785 33.575 31.823 -0.056 0.000 0.988 593 V HN 0.463 nan 8.190 nan 0.000 0.431 594 V N 4.750 124.679 119.914 0.025 0.000 2.313 594 V HA 0.304 4.424 4.120 0.000 0.000 0.278 594 V C 1.027 177.180 176.094 0.097 0.000 1.017 594 V CA -0.022 62.315 62.300 0.061 0.000 0.823 594 V CB 0.789 32.669 31.823 0.096 0.000 1.010 594 V HN 1.070 nan 8.190 nan 0.000 0.443 595 D N 3.779 124.216 120.400 0.062 0.000 2.116 595 D HA -0.171 4.469 4.640 0.000 0.000 0.193 595 D C 0.998 177.351 176.300 0.089 0.000 0.998 595 D CA 1.650 55.687 54.000 0.061 0.000 0.836 595 D CB 0.451 41.270 40.800 0.031 0.000 0.951 595 D HN 0.636 nan 8.370 nan 0.000 0.449 596 E N -0.710 119.541 120.200 0.085 0.000 3.132 596 E HA 0.109 4.460 4.350 0.000 0.000 0.241 596 E C 0.324 176.951 176.600 0.045 0.000 1.196 596 E CA -0.492 55.932 56.400 0.039 0.000 0.869 596 E CB -0.885 28.810 29.700 -0.009 0.000 1.387 596 E HN 0.220 nan 8.360 nan 0.000 0.393 597 F N 1.290 121.244 119.950 0.007 0.000 2.373 597 F HA 0.049 4.576 4.527 0.000 0.000 0.300 597 F C 1.484 177.287 175.800 0.004 0.000 1.080 597 F CA 0.993 58.995 58.000 0.004 0.000 1.417 597 F CB -0.242 38.761 39.000 0.005 0.000 1.070 597 F HN 0.326 nan 8.300 nan 0.000 0.546 598 A N 0.620 123.117 122.820 -0.538 0.000 1.968 598 A HA -0.124 4.196 4.320 0.000 0.000 0.217 598 A C 1.985 179.481 177.584 -0.148 0.000 1.169 598 A CA 1.629 53.427 52.037 -0.398 0.000 0.638 598 A CB -0.823 17.932 19.000 -0.408 0.000 0.812 598 A HN 0.416 nan 8.150 nan 0.000 0.446 599 D N -0.738 119.603 120.400 -0.098 0.000 2.117 599 D HA -0.127 4.513 4.640 0.000 0.000 0.198 599 D C 1.907 178.201 176.300 -0.009 0.000 0.982 599 D CA 1.220 55.194 54.000 -0.043 0.000 0.828 599 D CB -0.287 40.496 40.800 -0.028 0.000 0.967 599 D HN 0.473 nan 8.370 nan 0.000 0.464 600 M N -0.167 119.445 119.600 0.021 0.000 2.117 600 M HA -0.141 4.339 4.480 0.000 0.000 0.262 600 M C 2.096 178.421 176.300 0.042 0.000 1.065 600 M CA 1.125 56.451 55.300 0.043 0.000 1.114 600 M CB 0.041 32.689 32.600 0.080 0.000 1.361 600 M HN -0.038 nan 8.290 nan 0.000 0.408 601 M N -0.695 118.936 119.600 0.051 0.000 2.117 601 M HA -0.261 4.219 4.480 0.000 0.000 0.262 601 M C 2.360 178.670 176.300 0.016 0.000 1.065 601 M CA 1.690 57.018 55.300 0.046 0.000 1.114 601 M CB -0.456 32.179 32.600 0.059 0.000 1.361 601 M HN 0.439 nan 8.290 nan 0.000 0.408 602 M N 0.503 120.101 119.600 -0.004 0.000 2.117 602 M HA -0.210 4.270 4.480 0.000 0.000 0.262 602 M C 1.905 178.203 176.300 -0.003 0.000 1.065 602 M CA 1.887 57.181 55.300 -0.010 0.000 1.114 602 M CB -0.123 32.463 32.600 -0.023 0.000 1.361 602 M HN 0.212 nan 8.290 nan 0.000 0.408 603 I N -0.804 119.766 120.570 -0.000 0.000 2.333 603 I HA -0.204 3.967 4.170 0.000 0.000 0.246 603 I C 2.062 178.183 176.117 0.005 0.000 1.106 603 I CA 0.673 61.974 61.300 0.002 0.000 1.411 603 I CB -0.132 37.870 38.000 0.002 0.000 1.082 603 I HN 0.133 nan 8.210 nan 0.000 0.420 604 V N -0.185 119.736 119.914 0.011 0.000 2.575 604 V HA 0.336 4.457 4.120 0.000 0.000 0.242 604 V C 1.019 177.121 176.094 0.012 0.000 1.045 604 V CA 1.047 63.354 62.300 0.013 0.000 1.065 604 V CB -0.442 31.392 31.823 0.018 0.000 0.717 604 V HN 0.648 nan 8.190 nan 0.000 0.467 605 G N 0.736 109.545 108.800 0.016 0.000 2.373 605 G HA2 -0.126 3.834 3.960 0.000 0.000 0.634 605 G HA3 -0.126 3.834 3.960 0.000 0.000 0.634 605 G C 0.460 175.371 174.900 0.018 0.000 1.267 605 G CA 0.001 45.109 45.100 0.014 0.000 1.008 605 G HN 0.334 nan 8.290 nan 0.000 0.497 606 K N 0.151 120.559 120.400 0.014 0.000 2.228 606 K HA -0.124 4.197 4.320 0.000 0.000 0.205 606 K C 1.968 178.576 176.600 0.013 0.000 1.045 606 K CA 1.861 58.156 56.287 0.014 0.000 0.931 606 K CB -0.152 32.353 32.500 0.008 0.000 0.727 606 K HN 0.429 nan 8.250 nan 0.000 0.458 607 K N 0.938 121.345 120.400 0.011 0.000 2.209 607 K HA -0.056 4.264 4.320 0.000 0.000 0.204 607 K C 2.017 178.624 176.600 0.011 0.000 1.048 607 K CA 1.088 57.380 56.287 0.008 0.000 0.940 607 K CB -0.047 32.458 32.500 0.008 0.000 0.729 607 K HN 0.013 nan 8.250 nan 0.000 0.451 608 V N 1.510 121.438 119.914 0.022 0.000 2.261 608 V HA -0.265 3.855 4.120 0.000 0.000 0.246 608 V C 2.344 178.452 176.094 0.023 0.000 1.047 608 V CA 1.990 64.309 62.300 0.031 0.000 1.015 608 V CB -0.429 31.428 31.823 0.056 0.000 0.642 608 V HN 0.416 nan 8.190 nan 0.000 0.446 609 E N 0.275 120.495 120.200 0.033 0.000 2.085 609 E HA -0.292 4.058 4.350 0.000 0.000 0.194 609 E C 2.121 178.716 176.600 -0.008 0.000 0.994 609 E CA 1.883 58.297 56.400 0.023 0.000 0.801 609 E CB -0.120 29.602 29.700 0.037 0.000 0.743 609 E HN 0.734 nan 8.360 nan 0.000 0.453 610 E N 0.337 120.533 120.200 -0.007 0.000 2.077 610 E HA -0.173 4.177 4.350 0.000 0.000 0.193 610 E C 2.320 178.902 176.600 -0.030 0.000 0.989 610 E CA 1.051 57.440 56.400 -0.018 0.000 0.800 610 E CB -0.053 29.639 29.700 -0.013 0.000 0.746 610 E HN 0.340 nan 8.360 nan 0.000 0.452 611 L N 0.844 122.052 121.223 -0.024 0.000 2.027 611 L HA -0.184 4.156 4.340 0.000 0.000 0.206 611 L C 2.445 179.282 176.870 -0.055 0.000 1.074 611 L CA 0.599 55.420 54.840 -0.031 0.000 0.745 611 L CB -0.325 41.726 42.059 -0.013 0.000 0.898 611 L HN 0.198 nan 8.230 nan 0.000 0.433 612 I N 0.337 120.869 120.570 -0.063 0.000 2.118 612 I HA -0.341 3.829 4.170 0.000 0.000 0.241 612 I C 2.852 178.888 176.117 -0.135 0.000 1.070 612 I CA 1.817 63.050 61.300 -0.111 0.000 1.327 612 I CB -1.320 36.602 38.000 -0.130 0.000 1.034 612 I HN 0.240 nan 8.210 nan 0.000 0.405 613 A N 0.707 123.467 122.820 -0.101 0.000 1.908 613 A HA -0.268 4.052 4.320 0.000 0.000 0.218 613 A C 2.507 180.031 177.584 -0.100 0.000 1.181 613 A CA 2.125 54.104 52.037 -0.097 0.000 0.627 613 A CB -0.716 18.246 19.000 -0.063 0.000 0.818 613 A HN 0.406 nan 8.150 nan 0.000 0.445 614 R N -0.444 120.006 120.500 -0.084 0.000 2.075 614 R HA -0.082 4.258 4.340 0.000 0.000 0.232 614 R C 1.866 178.111 176.300 -0.093 0.000 1.126 614 R CA 1.659 57.712 56.100 -0.078 0.000 0.963 614 R CB -0.282 29.981 30.300 -0.062 0.000 0.858 614 R HN 0.453 nan 8.270 nan 0.000 0.435 615 I N 0.897 121.401 120.570 -0.111 0.000 2.163 615 I HA -0.162 4.008 4.170 0.000 0.000 0.240 615 I C 2.434 178.427 176.117 -0.207 0.000 1.081 615 I CA 1.600 62.825 61.300 -0.124 0.000 1.353 615 I CB -1.483 36.438 38.000 -0.131 0.000 1.054 615 I HN 0.312 nan 8.210 nan 0.000 0.407 616 A N -0.020 122.588 122.820 -0.353 0.000 2.070 616 A HA -0.226 4.094 4.320 0.000 0.000 0.220 616 A C 2.251 179.721 177.584 -0.189 0.000 1.159 616 A CA 1.356 53.055 52.037 -0.565 0.000 0.656 616 A CB -0.580 18.128 19.000 -0.486 0.000 0.800 616 A HN 0.497 nan 8.150 nan 0.000 0.453 617 Q N -0.585 119.149 119.800 -0.110 0.000 2.331 617 Q HA -0.001 4.340 4.340 0.000 0.000 0.203 617 Q C 1.557 177.543 176.000 -0.022 0.000 0.944 617 Q CA 1.579 57.352 55.803 -0.050 0.000 0.892 617 Q CB 0.060 28.760 28.738 -0.063 0.000 0.983 617 Q HN 0.741 nan 8.270 nan 0.000 0.482 618 K N -1.924 118.466 120.400 -0.015 0.000 2.567 618 K HA 0.253 4.573 4.320 0.000 0.000 0.218 618 K C 1.546 178.228 176.600 0.136 0.000 1.440 618 K CA 0.649 56.934 56.287 -0.005 0.000 0.995 618 K CB 0.298 32.724 32.500 -0.123 0.000 1.186 618 K HN 0.028 nan 8.250 nan 0.000 0.593 619 A N 2.002 124.897 122.820 0.124 0.000 1.978 619 A HA -0.200 4.120 4.320 0.000 0.000 0.220 619 A C 1.969 179.563 177.584 0.017 0.000 1.170 619 A CA 1.531 53.637 52.037 0.116 0.000 0.636 619 A CB -0.547 18.502 19.000 0.082 0.000 0.810 619 A HN 0.387 nan 8.150 nan 0.000 0.448 620 R N -0.175 120.339 120.500 0.023 0.000 2.196 620 R HA -0.262 4.078 4.340 0.000 0.000 0.234 620 R C 2.231 178.490 176.300 -0.068 0.000 1.113 620 R CA 2.345 58.378 56.100 -0.112 0.000 0.899 620 R CB -0.730 29.569 30.300 -0.003 0.000 0.863 620 R HN 0.421 nan 8.270 nan 0.000 0.430 621 A N 0.100 122.940 122.820 0.034 0.000 2.032 621 A HA -0.149 4.171 4.320 0.000 0.000 0.221 621 A C 2.196 179.645 177.584 -0.225 0.000 1.165 621 A CA 1.955 53.975 52.037 -0.027 0.000 0.645 621 A CB -0.703 18.345 19.000 0.080 0.000 0.807 621 A HN 0.669 nan 8.150 nan 0.000 0.453 622 A N -2.048 120.573 122.820 -0.332 0.000 2.208 622 A HA 0.415 4.735 4.320 0.000 0.000 0.209 622 A C 1.789 179.243 177.584 -0.217 0.000 1.161 622 A CA 1.162 52.936 52.037 -0.437 0.000 0.782 622 A CB -0.832 17.880 19.000 -0.480 0.000 0.816 622 A HN 1.930 nan 8.150 nan 0.000 0.477 623 G N -1.233 107.485 108.800 -0.137 0.000 2.137 623 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 623 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 623 G C -0.105 174.790 174.900 -0.009 0.000 1.002 623 G CA 0.356 45.466 45.100 0.017 0.000 0.702 623 G HN 0.407 nan 8.290 nan 0.000 0.515 624 I N 0.813 121.247 120.570 -0.227 0.000 2.404 624 I HA 0.641 4.811 4.170 0.000 0.000 0.293 624 I C 0.055 175.981 176.117 -0.318 0.000 0.992 624 I CA -0.923 60.319 61.300 -0.097 0.000 1.149 624 I CB 1.591 39.572 38.000 -0.031 0.000 1.315 624 I HN 0.182 nan 8.210 nan 0.000 0.446 625 H N 5.442 124.566 119.070 0.091 0.000 2.768 625 H HA 0.632 5.188 4.556 0.000 0.000 0.371 625 H C -1.245 174.189 175.328 0.177 0.000 1.151 625 H CA -0.782 55.326 56.048 0.099 0.000 1.165 625 H CB 1.624 31.360 29.762 -0.043 0.000 1.722 625 H HN 0.242 nan 8.280 nan 0.000 0.543 626 L N 3.047 124.552 121.223 0.470 0.000 2.309 626 L HA 0.381 4.721 4.340 0.000 0.000 0.282 626 L C -0.805 176.151 176.870 0.145 0.000 1.036 626 L CA -0.438 54.541 54.840 0.232 0.000 0.806 626 L CB 1.093 43.217 42.059 0.108 0.000 1.220 626 L HN 0.595 nan 8.230 nan 0.000 0.429 627 I N 5.905 126.512 120.570 0.061 0.000 2.448 627 I HA 0.343 4.513 4.170 0.000 0.000 0.281 627 I C -0.708 175.410 176.117 0.003 0.000 1.027 627 I CA -0.293 61.028 61.300 0.036 0.000 1.111 627 I CB 1.340 39.355 38.000 0.024 0.000 1.236 627 I HN 0.367 nan 8.210 nan 0.000 0.452 628 L N 5.559 126.759 121.223 -0.037 0.000 2.325 628 L HA 0.804 5.144 4.340 0.000 0.000 0.281 628 L C 0.136 177.080 176.870 0.124 0.000 1.004 628 L CA -0.484 54.304 54.840 -0.088 0.000 0.823 628 L CB 1.984 43.712 42.059 -0.552 0.000 1.236 628 L HN 0.633 nan 8.230 nan 0.000 0.415 629 A N 2.189 125.195 122.820 0.310 0.000 2.380 629 A HA 0.917 5.237 4.320 0.000 0.000 0.315 629 A C -0.550 177.243 177.584 0.349 0.000 1.101 629 A CA -0.541 51.684 52.037 0.313 0.000 0.771 629 A CB 2.244 21.354 19.000 0.183 0.000 1.287 629 A HN 0.560 nan 8.150 nan 0.000 0.436 630 T N -0.519 114.151 114.554 0.193 0.000 2.830 630 T HA 0.403 4.754 4.350 0.000 0.000 0.322 630 T C -0.500 174.205 174.700 0.008 0.000 1.501 630 T CA -0.288 61.800 62.100 -0.020 0.000 1.036 630 T CB 1.456 70.120 68.868 -0.341 0.000 1.379 630 T HN 0.614 nan 8.240 nan 0.000 0.493 631 Q N 0.785 120.562 119.800 -0.037 0.000 2.247 631 Q HA 0.304 4.644 4.340 0.000 0.000 0.211 631 Q C 0.502 176.483 176.000 -0.032 0.000 0.861 631 Q CA 0.025 55.821 55.803 -0.011 0.000 0.949 631 Q CB 0.779 29.509 28.738 -0.014 0.000 1.115 631 Q HN 0.273 nan 8.270 nan 0.000 0.507 632 R N 1.797 122.250 120.500 -0.079 0.000 3.301 632 R HA 0.220 4.560 4.340 0.000 0.000 0.286 632 R C -2.514 173.738 176.300 -0.080 0.000 1.386 632 R CA -1.620 54.431 56.100 -0.083 0.000 1.607 632 R CB 0.639 30.869 30.300 -0.117 0.000 1.305 632 R HN -0.045 nan 8.270 nan 0.000 0.637 633 P HA -0.012 nan 4.420 nan 0.000 0.249 633 P C -0.459 176.841 177.300 -0.000 0.000 1.737 633 P CA 0.201 63.302 63.100 0.001 0.000 1.128 633 P CB 0.439 32.158 31.700 0.031 0.000 1.942 634 S N -0.079 115.613 115.700 -0.014 0.000 2.689 634 S HA 0.336 4.807 4.470 0.000 0.000 0.306 634 S C 1.070 175.675 174.600 0.008 0.000 1.104 634 S CA -0.745 57.451 58.200 -0.006 0.000 0.973 634 S CB 0.960 64.148 63.200 -0.020 0.000 1.121 634 S HN -0.035 nan 8.310 nan 0.000 0.523 635 V N 1.273 121.193 119.914 0.009 0.000 2.594 635 V HA -0.106 4.015 4.120 0.000 0.000 0.253 635 V C 1.648 177.753 176.094 0.019 0.000 1.069 635 V CA 1.932 64.242 62.300 0.017 0.000 1.082 635 V CB -0.935 30.895 31.823 0.011 0.000 0.680 635 V HN 0.823 nan 8.190 nan 0.000 0.469 636 D N -0.203 120.201 120.400 0.007 0.000 2.234 636 D HA -0.051 4.589 4.640 0.000 0.000 0.205 636 D C 2.018 178.326 176.300 0.012 0.000 0.962 636 D CA 0.936 54.939 54.000 0.006 0.000 0.855 636 D CB 0.265 41.060 40.800 -0.008 0.000 0.951 636 D HN 0.399 nan 8.370 nan 0.000 0.500 637 V N 0.989 120.903 119.914 0.001 0.000 2.391 637 V HA 0.033 4.153 4.120 0.000 0.000 0.237 637 V C 1.397 177.588 176.094 0.161 0.000 1.046 637 V CA 0.378 62.673 62.300 -0.007 0.000 1.053 637 V CB 0.150 31.865 31.823 -0.180 0.000 0.704 637 V HN 0.038 nan 8.190 nan 0.000 0.475 638 I N 2.912 123.577 120.570 0.159 0.000 2.268 638 I HA 0.104 4.274 4.170 0.000 0.000 0.298 638 I C 0.917 177.106 176.117 0.118 0.000 1.185 638 I CA -0.045 61.389 61.300 0.223 0.000 1.548 638 I CB -0.409 37.700 38.000 0.182 0.000 1.492 638 I HN 0.415 nan 8.210 nan 0.000 0.711 639 T N 0.499 115.120 114.554 0.112 0.000 2.770 639 T HA 0.279 4.629 4.350 0.000 0.000 0.281 639 T C 1.526 176.248 174.700 0.038 0.000 0.981 639 T CA -0.109 62.028 62.100 0.062 0.000 0.955 639 T CB 1.591 70.493 68.868 0.056 0.000 1.060 639 T HN 0.479 nan 8.240 nan 0.000 0.531 640 G N -0.333 108.480 108.800 0.022 0.000 2.418 640 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 640 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 640 G C 1.472 176.373 174.900 0.001 0.000 1.158 640 G CA 0.488 45.594 45.100 0.010 0.000 0.771 640 G HN 0.669 nan 8.290 nan 0.000 0.545 641 L N 0.340 121.563 121.223 0.001 0.000 1.989 641 L HA -0.113 4.227 4.340 0.000 0.000 0.211 641 L C 2.909 179.763 176.870 -0.026 0.000 1.071 641 L CA 0.862 55.694 54.840 -0.012 0.000 0.749 641 L CB -0.335 41.720 42.059 -0.008 0.000 0.890 641 L HN 0.147 nan 8.230 nan 0.000 0.431 642 I N 0.088 120.648 120.570 -0.016 0.000 2.163 642 I HA -0.311 3.859 4.170 0.000 0.000 0.243 642 I C 2.482 178.565 176.117 -0.057 0.000 1.085 642 I CA 1.684 62.952 61.300 -0.053 0.000 1.347 642 I CB -1.107 36.879 38.000 -0.024 0.000 1.044 642 I HN 0.324 nan 8.210 nan 0.000 0.408 643 K N 0.896 121.285 120.400 -0.019 0.000 2.148 643 K HA -0.075 4.245 4.320 0.000 0.000 0.204 643 K C 2.222 178.812 176.600 -0.017 0.000 1.050 643 K CA 1.195 57.474 56.287 -0.013 0.000 0.942 643 K CB -0.227 32.276 32.500 0.006 0.000 0.724 643 K HN 0.277 nan 8.250 nan 0.000 0.446 644 A N 2.432 125.240 122.820 -0.020 0.000 1.900 644 A HA -0.292 4.028 4.320 0.000 0.000 0.225 644 A C 1.272 178.847 177.584 -0.015 0.000 1.414 644 A CA 2.556 54.581 52.037 -0.019 0.000 0.702 644 A CB -0.718 18.267 19.000 -0.026 0.000 0.845 644 A HN 0.476 nan 8.150 nan 0.000 0.478 645 N N -1.550 117.135 118.700 -0.025 0.000 2.338 645 N HA 0.426 5.166 4.740 0.000 0.000 0.251 645 N C -0.728 174.802 175.510 0.033 0.000 1.199 645 N CA -0.031 53.019 53.050 -0.000 0.000 0.879 645 N CB 0.853 39.334 38.487 -0.009 0.000 1.159 645 N HN 0.415 nan 8.380 nan 0.000 0.514 646 I N 1.486 122.066 120.570 0.017 0.000 2.778 646 I HA 0.229 4.400 4.170 0.000 0.000 0.285 646 I C -1.561 174.578 176.117 0.036 0.000 1.236 646 I CA -1.612 59.718 61.300 0.050 0.000 1.089 646 I CB 1.354 39.352 38.000 -0.004 0.000 1.601 646 I HN -0.055 nan 8.210 nan 0.000 0.573 647 P HA -0.057 nan 4.420 nan 0.000 0.223 647 P C 0.548 177.848 177.300 -0.001 0.000 1.151 647 P CA 0.922 64.031 63.100 0.014 0.000 0.787 647 P CB 0.026 31.734 31.700 0.014 0.000 0.788 648 T N 3.003 117.570 114.554 0.022 0.000 2.780 648 T HA 0.317 4.667 4.350 0.000 0.000 0.294 648 T C 0.330 175.045 174.700 0.025 0.000 0.949 648 T CA -0.290 61.818 62.100 0.014 0.000 1.074 648 T CB 0.629 69.540 68.868 0.071 0.000 0.910 648 T HN 0.004 nan 8.240 nan 0.000 0.501 649 R N 2.697 123.191 120.500 -0.010 0.000 2.686 649 R HA 0.622 4.962 4.340 0.000 0.000 0.283 649 R C -1.234 175.080 176.300 0.022 0.000 0.978 649 R CA -0.891 55.214 56.100 0.008 0.000 0.897 649 R CB 1.843 32.135 30.300 -0.015 0.000 1.192 649 R HN 0.464 nan 8.270 nan 0.000 0.457 650 I N 1.124 121.704 120.570 0.017 0.000 2.498 650 I HA 0.521 4.691 4.170 0.000 0.000 0.290 650 I C -0.703 175.327 176.117 -0.145 0.000 1.032 650 I CA -0.262 61.004 61.300 -0.057 0.000 1.073 650 I CB 2.157 40.094 38.000 -0.105 0.000 1.251 650 I HN 0.766 nan 8.210 nan 0.000 0.426 651 A N 6.175 128.867 122.820 -0.212 0.000 2.353 651 A HA 0.787 5.107 4.320 0.000 0.000 0.299 651 A C -0.998 176.441 177.584 -0.242 0.000 1.089 651 A CA -0.357 51.588 52.037 -0.153 0.000 0.736 651 A CB 0.419 19.391 19.000 -0.047 0.000 1.195 651 A HN 0.448 nan 8.150 nan 0.000 0.447 652 F N 0.343 120.322 119.950 0.048 0.000 2.272 652 F HA 0.402 4.929 4.527 0.000 0.000 0.316 652 F C 1.286 177.106 175.800 0.033 0.000 1.068 652 F CA -0.073 57.953 58.000 0.043 0.000 1.114 652 F CB 0.477 39.500 39.000 0.039 0.000 1.611 652 F HN 0.634 nan 8.300 nan 0.000 0.519 653 Q N 1.324 121.279 119.800 0.259 0.000 2.311 653 Q HA 0.420 4.760 4.340 0.000 0.000 0.272 653 Q C -1.098 174.962 176.000 0.099 0.000 1.012 653 Q CA -0.382 55.499 55.803 0.130 0.000 0.891 653 Q CB 0.758 29.548 28.738 0.086 0.000 1.201 653 Q HN 0.535 nan 8.270 nan 0.000 0.391 654 V N 0.693 120.646 119.914 0.066 0.000 3.046 654 V HA 0.406 4.526 4.120 0.000 0.000 0.316 654 V C 0.614 176.725 176.094 0.029 0.000 1.104 654 V CA -0.518 61.811 62.300 0.048 0.000 1.006 654 V CB 1.738 33.587 31.823 0.043 0.000 1.058 654 V HN 0.874 nan 8.190 nan 0.000 0.440 655 S N 1.222 116.933 115.700 0.019 0.000 2.399 655 S HA 0.032 4.503 4.470 0.000 0.000 0.231 655 S C 0.819 175.425 174.600 0.009 0.000 1.022 655 S CA 1.229 59.435 58.200 0.011 0.000 0.983 655 S CB -0.394 62.809 63.200 0.006 0.000 0.803 655 S HN 1.371 nan 8.310 nan 0.000 0.480 656 S N -0.866 114.840 115.700 0.010 0.000 2.643 656 S HA 0.483 4.953 4.470 0.000 0.000 0.270 656 S C 0.014 174.618 174.600 0.008 0.000 1.166 656 S CA -1.030 57.174 58.200 0.007 0.000 0.815 656 S CB 1.341 64.543 63.200 0.004 0.000 1.139 656 S HN -0.035 nan 8.310 nan 0.000 0.472 657 K N -0.148 120.255 120.400 0.004 0.000 2.103 657 K HA -0.070 4.250 4.320 0.000 0.000 0.207 657 K C 1.565 178.168 176.600 0.004 0.000 1.048 657 K CA 1.712 58.002 56.287 0.004 0.000 0.930 657 K CB -0.685 31.815 32.500 0.000 0.000 0.716 657 K HN 0.514 nan 8.250 nan 0.000 0.444 658 I N 1.907 122.479 120.570 0.003 0.000 2.127 658 I HA -0.294 3.877 4.170 0.000 0.000 0.241 658 I C 1.768 177.890 176.117 0.007 0.000 1.075 658 I CA 1.646 62.948 61.300 0.004 0.000 1.334 658 I CB -0.536 37.465 38.000 0.002 0.000 1.040 658 I HN 0.075 nan 8.210 nan 0.000 0.405 659 D N -0.125 120.280 120.400 0.009 0.000 2.123 659 D HA -0.196 4.445 4.640 0.000 0.000 0.196 659 D C 2.416 178.727 176.300 0.017 0.000 0.992 659 D CA 1.659 55.667 54.000 0.013 0.000 0.833 659 D CB -0.497 40.312 40.800 0.014 0.000 0.954 659 D HN 0.258 nan 8.370 nan 0.000 0.455 660 S N -0.074 115.635 115.700 0.015 0.000 2.359 660 S HA -0.191 4.279 4.470 0.000 0.000 0.224 660 S C 1.909 176.515 174.600 0.010 0.000 1.035 660 S CA 1.132 59.340 58.200 0.013 0.000 1.018 660 S CB -0.001 63.205 63.200 0.009 0.000 0.876 660 S HN 0.173 nan 8.310 nan 0.000 0.448 661 R N -0.120 120.385 120.500 0.007 0.000 2.096 661 R HA -0.055 4.285 4.340 0.000 0.000 0.235 661 R C 2.464 178.770 176.300 0.011 0.000 1.127 661 R CA 1.744 57.847 56.100 0.005 0.000 0.968 661 R CB -1.062 29.240 30.300 0.003 0.000 0.861 661 R HN 0.415 nan 8.270 nan 0.000 0.440 662 T N 1.470 116.034 114.554 0.016 0.000 2.759 662 T HA -0.129 4.222 4.350 0.000 0.000 0.269 662 T C 1.666 176.386 174.700 0.035 0.000 1.042 662 T CA 1.070 63.184 62.100 0.025 0.000 1.140 662 T CB -0.047 68.837 68.868 0.026 0.000 0.864 662 T HN 0.125 nan 8.240 nan 0.000 0.455 663 I N -0.025 120.565 120.570 0.034 0.000 2.810 663 I HA 0.213 4.383 4.170 0.000 0.000 0.262 663 I C 1.464 177.592 176.117 0.018 0.000 1.131 663 I CA 1.067 62.391 61.300 0.040 0.000 1.453 663 I CB -0.248 37.782 38.000 0.049 0.000 1.161 663 I HN 0.229 nan 8.210 nan 0.000 0.444 664 L N 0.203 121.429 121.223 0.005 0.000 2.616 664 L HA 0.153 4.493 4.340 0.000 0.000 0.229 664 L C -0.150 176.712 176.870 -0.013 0.000 1.110 664 L CA 0.056 54.889 54.840 -0.012 0.000 0.884 664 L CB -0.047 41.999 42.059 -0.020 0.000 1.115 664 L HN 0.110 nan 8.230 nan 0.000 0.481 665 D N 1.569 121.966 120.400 -0.004 0.000 2.723 665 D HA -0.230 4.411 4.640 0.000 0.000 0.236 665 D C 0.166 176.461 176.300 -0.010 0.000 1.138 665 D CA 0.967 54.964 54.000 -0.005 0.000 0.676 665 D CB -0.803 39.992 40.800 -0.008 0.000 1.069 665 D HN 0.568 nan 8.370 nan 0.000 0.430 666 Q N -1.185 118.610 119.800 -0.008 0.000 2.646 666 Q HA 0.447 4.787 4.340 0.000 0.000 0.260 666 Q C -0.460 175.536 176.000 -0.007 0.000 0.975 666 Q CA -0.323 55.474 55.803 -0.010 0.000 0.936 666 Q CB 0.823 29.551 28.738 -0.018 0.000 1.591 666 Q HN 0.139 nan 8.270 nan 0.000 0.412 667 G N 0.008 108.804 108.800 -0.006 0.000 2.572 667 G HA2 0.549 4.509 3.960 0.000 0.000 0.261 667 G HA3 0.549 4.509 3.960 0.000 0.000 0.261 667 G C 0.701 175.600 174.900 -0.002 0.000 1.197 667 G CA 0.528 45.626 45.100 -0.003 0.000 0.870 667 G HN 1.281 nan 8.290 nan 0.000 0.548 668 G N -0.704 108.098 108.800 0.002 0.000 3.465 668 G HA2 0.107 4.067 3.960 0.000 0.000 0.196 668 G HA3 0.107 4.067 3.960 0.000 0.000 0.196 668 G C 1.567 176.475 174.900 0.013 0.000 1.170 668 G CA 0.871 45.975 45.100 0.005 0.000 0.887 668 G HN 1.626 nan 8.290 nan 0.000 0.444 669 A N 1.429 124.256 122.820 0.011 0.000 2.131 669 A HA 0.067 4.387 4.320 0.000 0.000 0.220 669 A C 2.011 179.615 177.584 0.033 0.000 1.158 669 A CA 2.401 54.451 52.037 0.022 0.000 0.665 669 A CB -0.470 18.541 19.000 0.019 0.000 0.795 669 A HN 0.829 nan 8.150 nan 0.000 0.460 670 E N -0.400 119.814 120.200 0.024 0.000 2.285 670 E HA -0.153 4.197 4.350 0.000 0.000 0.194 670 E C 1.079 177.695 176.600 0.026 0.000 0.997 670 E CA 0.805 57.220 56.400 0.024 0.000 0.845 670 E CB -0.403 29.306 29.700 0.015 0.000 0.782 670 E HN 0.594 nan 8.360 nan 0.000 0.491 671 Q N 0.666 120.483 119.800 0.028 0.000 2.444 671 Q HA 0.227 4.567 4.340 0.000 0.000 0.206 671 Q C 0.857 176.887 176.000 0.049 0.000 0.948 671 Q CA 0.019 55.842 55.803 0.032 0.000 0.946 671 Q CB 0.163 28.918 28.738 0.028 0.000 1.027 671 Q HN 0.364 nan 8.270 nan 0.000 0.513 672 L N 0.613 121.871 121.223 0.058 0.000 2.467 672 L HA 0.023 4.363 4.340 0.000 0.000 0.270 672 L C 1.402 178.321 176.870 0.082 0.000 1.205 672 L CA -0.109 54.782 54.840 0.084 0.000 0.828 672 L CB 0.350 42.469 42.059 0.100 0.000 1.101 672 L HN 0.053 nan 8.230 nan 0.000 0.479 673 L N 1.620 122.907 121.223 0.106 0.000 2.591 673 L HA 0.224 4.564 4.340 0.000 0.000 0.228 673 L C 1.074 177.975 176.870 0.051 0.000 1.133 673 L CA 0.276 55.167 54.840 0.085 0.000 0.880 673 L CB -0.809 41.316 42.059 0.109 0.000 1.033 673 L HN 0.962 nan 8.230 nan 0.000 0.450 674 G N -0.470 108.363 108.800 0.054 0.000 2.782 674 G HA2 -0.274 3.686 3.960 0.000 0.000 0.228 674 G HA3 -0.274 3.686 3.960 0.000 0.000 0.228 674 G C -0.187 174.733 174.900 0.033 0.000 1.372 674 G CA -0.438 44.637 45.100 -0.042 0.000 0.862 674 G HN 0.408 nan 8.290 nan 0.000 0.547 675 H N -0.801 118.298 119.070 0.049 0.000 2.604 675 H HA -0.135 4.421 4.556 0.000 0.000 0.321 675 H C 2.081 177.461 175.328 0.087 0.000 1.132 675 H CA 2.757 58.832 56.048 0.045 0.000 1.129 675 H CB -1.493 28.291 29.762 0.036 0.000 1.526 675 H HN 2.723 nan 8.280 nan 0.000 0.415 676 G N -0.215 108.677 108.800 0.153 0.000 2.179 676 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 676 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 676 G C 0.106 175.274 174.900 0.447 0.000 0.977 676 G CA 0.368 45.612 45.100 0.240 0.000 0.641 676 G HN 0.666 nan 8.290 nan 0.000 0.533 677 D N 1.307 121.933 120.400 0.377 0.000 2.417 677 D HA 0.532 5.173 4.640 0.000 0.000 0.250 677 D C 0.936 177.421 176.300 0.309 0.000 1.166 677 D CA 0.555 54.760 54.000 0.341 0.000 0.881 677 D CB 0.177 41.145 40.800 0.281 0.000 1.164 677 D HN 0.708 nan 8.370 nan 0.000 0.467 678 M N 1.624 121.300 119.600 0.125 0.000 2.664 678 M HA 0.500 4.981 4.480 0.000 0.000 0.279 678 M C -1.789 174.461 176.300 -0.083 0.000 1.275 678 M CA -1.026 54.222 55.300 -0.087 0.000 0.829 678 M CB 1.765 34.082 32.600 -0.473 0.000 1.727 678 M HN 0.090 nan 8.290 nan 0.000 0.459 679 L N 2.589 123.747 121.223 -0.107 0.000 2.319 679 L HA 0.486 4.826 4.340 0.000 0.000 0.281 679 L C -1.639 175.216 176.870 -0.026 0.000 1.005 679 L CA -0.781 54.029 54.840 -0.049 0.000 0.828 679 L CB 1.534 43.569 42.059 -0.041 0.000 1.227 679 L HN 0.696 nan 8.230 nan 0.000 0.415 680 Y N 5.185 125.414 120.300 -0.117 0.000 2.341 680 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 680 Y C -1.092 174.771 175.900 -0.062 0.000 0.997 680 Y CA -0.999 57.041 58.100 -0.100 0.000 1.149 680 Y CB 1.396 39.806 38.460 -0.084 0.000 1.171 680 Y HN 0.459 nan 8.280 nan 0.000 0.494 681 L N 10.780 131.737 121.223 -0.442 0.000 2.356 681 L HA 0.579 4.919 4.340 0.000 0.000 0.264 681 L C -2.578 173.977 176.870 -0.524 0.000 1.029 681 L CA -2.440 52.134 54.840 -0.444 0.000 0.897 681 L CB 0.734 42.674 42.059 -0.198 0.000 1.256 681 L HN 0.489 nan 8.230 nan 0.000 0.444 682 P HA 0.282 nan 4.420 nan 0.000 0.274 682 P C -2.721 174.465 177.300 -0.190 0.000 1.256 682 P CA -1.328 61.526 63.100 -0.409 0.000 0.795 682 P CB -0.307 31.181 31.700 -0.354 0.000 1.038 683 P HA 0.116 nan 4.420 nan 0.000 0.268 683 P C 0.565 177.835 177.300 -0.050 0.000 1.208 683 P CA 1.010 64.079 63.100 -0.052 0.000 0.777 683 P CB -0.166 31.524 31.700 -0.016 0.000 0.875 684 G N 0.940 109.717 108.800 -0.038 0.000 2.728 684 G HA2 -0.140 3.820 3.960 0.000 0.000 0.294 684 G HA3 -0.140 3.820 3.960 0.000 0.000 0.294 684 G C -0.159 174.718 174.900 -0.039 0.000 1.342 684 G CA -0.407 44.674 45.100 -0.031 0.000 0.866 684 G HN 0.651 nan 8.290 nan 0.000 0.534 685 T N 0.272 114.808 114.554 -0.030 0.000 2.640 685 T HA 0.597 4.947 4.350 0.000 0.000 0.316 685 T C 0.995 175.672 174.700 -0.039 0.000 1.036 685 T CA 2.104 64.186 62.100 -0.030 0.000 1.009 685 T CB 0.396 69.252 68.868 -0.021 0.000 1.017 685 T HN 2.582 nan 8.240 nan 0.000 0.530 686 G N 0.153 108.930 108.800 -0.037 0.000 3.055 686 G HA2 -0.020 3.940 3.960 0.000 0.000 0.685 686 G HA3 -0.020 3.940 3.960 0.000 0.000 0.685 686 G C -0.964 173.904 174.900 -0.054 0.000 1.212 686 G CA -1.128 43.946 45.100 -0.043 0.000 0.822 686 G HN 0.719 nan 8.290 nan 0.000 0.610 687 L N 3.762 124.958 121.223 -0.045 0.000 2.416 687 L HA 0.356 4.696 4.340 0.000 0.000 0.272 687 L C -0.838 175.994 176.870 -0.063 0.000 1.161 687 L CA -1.536 53.277 54.840 -0.045 0.000 0.845 687 L CB 0.386 42.427 42.059 -0.031 0.000 1.119 687 L HN 0.489 nan 8.230 nan 0.000 0.464 688 P HA 0.028 nan 4.420 nan 0.000 0.268 688 P C -0.786 176.482 177.300 -0.052 0.000 1.208 688 P CA -0.110 62.935 63.100 -0.091 0.000 0.777 688 P CB 0.793 32.448 31.700 -0.074 0.000 0.875 689 I N 2.088 122.639 120.570 -0.032 0.000 2.315 689 I HA 0.284 4.454 4.170 0.000 0.000 0.291 689 I C 1.267 177.402 176.117 0.029 0.000 1.006 689 I CA -0.721 60.598 61.300 0.031 0.000 1.265 689 I CB 0.366 38.448 38.000 0.137 0.000 1.387 689 I HN 0.443 nan 8.210 nan 0.000 0.475 690 R N 5.449 125.936 120.500 -0.022 0.000 2.442 690 R HA 0.474 4.814 4.340 0.000 0.000 0.291 690 R C -1.294 174.915 176.300 -0.150 0.000 1.069 690 R CA -0.088 55.965 56.100 -0.078 0.000 1.022 690 R CB 0.693 30.939 30.300 -0.090 0.000 0.976 690 R HN 0.456 nan 8.270 nan 0.000 0.443 691 V N 4.864 124.677 119.914 -0.168 0.000 2.638 691 V HA 0.232 4.352 4.120 0.000 0.000 0.306 691 V C -0.745 175.252 176.094 -0.161 0.000 1.052 691 V CA -0.941 61.255 62.300 -0.172 0.000 0.885 691 V CB 1.854 33.645 31.823 -0.053 0.000 0.999 691 V HN 0.800 nan 8.190 nan 0.000 0.424 692 H N 3.137 122.280 119.070 0.123 0.000 2.741 692 H HA 0.351 4.907 4.556 0.000 0.000 0.282 692 H C 0.762 176.168 175.328 0.130 0.000 1.122 692 H CA -0.094 56.039 56.048 0.141 0.000 1.293 692 H CB 1.204 31.053 29.762 0.145 0.000 1.415 692 H HN 0.856 nan 8.280 nan 0.000 0.472 693 G N 1.981 110.939 108.800 0.262 0.000 2.391 693 G HA2 0.226 4.186 3.960 0.000 0.000 0.234 693 G HA3 0.226 4.186 3.960 0.000 0.000 0.234 693 G C 0.314 175.304 174.900 0.151 0.000 1.284 693 G CA -0.121 45.104 45.100 0.208 0.000 0.873 693 G HN 0.747 nan 8.290 nan 0.000 0.549 694 A N 1.717 124.582 122.820 0.075 0.000 2.407 694 A HA 0.543 4.863 4.320 0.000 0.000 0.248 694 A C -0.389 177.241 177.584 0.077 0.000 1.082 694 A CA -0.422 51.661 52.037 0.076 0.000 0.785 694 A CB 0.451 19.517 19.000 0.111 0.000 1.020 694 A HN 0.816 nan 8.150 nan 0.000 0.489 695 F N 2.749 122.699 119.950 -0.001 0.000 2.404 695 F HA 0.503 5.030 4.527 0.000 0.000 0.345 695 F C -0.041 175.750 175.800 -0.015 0.000 1.110 695 F CA -0.464 57.522 58.000 -0.022 0.000 1.130 695 F CB 1.525 40.521 39.000 -0.007 0.000 1.129 695 F HN 0.453 nan 8.300 nan 0.000 0.500 696 V N 6.822 126.160 119.914 -0.960 0.000 2.482 696 V HA 0.540 4.661 4.120 0.000 0.000 0.295 696 V C -0.631 174.925 176.094 -0.898 0.000 1.026 696 V CA -0.093 61.803 62.300 -0.675 0.000 0.856 696 V CB 1.166 32.703 31.823 -0.476 0.000 1.001 696 V HN 0.994 nan 8.190 nan 0.000 0.424 697 S N 3.460 118.784 115.700 -0.627 0.000 2.593 697 S HA 0.273 4.744 4.470 0.000 0.000 0.269 697 S C 0.620 175.124 174.600 -0.160 0.000 1.334 697 S CA 0.020 58.029 58.200 -0.317 0.000 1.015 697 S CB 1.135 64.349 63.200 0.023 0.000 0.912 697 S HN 0.785 nan 8.310 nan 0.000 0.541 698 D N 0.685 121.034 120.400 -0.086 0.000 2.263 698 D HA -0.046 4.594 4.640 0.000 0.000 0.208 698 D C 1.065 177.357 176.300 -0.014 0.000 0.971 698 D CA 0.976 54.941 54.000 -0.059 0.000 0.867 698 D CB -0.233 40.540 40.800 -0.044 0.000 0.929 698 D HN 0.562 nan 8.370 nan 0.000 0.492 699 D N 0.603 121.007 120.400 0.008 0.000 2.091 699 D HA -0.077 4.563 4.640 0.000 0.000 0.199 699 D C 1.915 178.259 176.300 0.073 0.000 0.980 699 D CA 0.634 54.666 54.000 0.052 0.000 0.831 699 D CB -0.197 40.633 40.800 0.049 0.000 0.987 699 D HN 0.289 nan 8.370 nan 0.000 0.460 700 E N 0.276 120.507 120.200 0.052 0.000 2.097 700 E HA -0.149 4.201 4.350 0.000 0.000 0.196 700 E C 2.197 178.830 176.600 0.055 0.000 1.000 700 E CA 0.766 57.215 56.400 0.082 0.000 0.804 700 E CB 0.100 29.861 29.700 0.101 0.000 0.740 700 E HN 0.066 nan 8.360 nan 0.000 0.454 701 V N 0.357 120.264 119.914 -0.011 0.000 2.244 701 V HA -0.258 3.862 4.120 0.000 0.000 0.244 701 V C 2.211 178.236 176.094 -0.114 0.000 1.042 701 V CA 2.232 64.475 62.300 -0.095 0.000 1.006 701 V CB -0.594 31.124 31.823 -0.175 0.000 0.641 701 V HN 0.330 nan 8.190 nan 0.000 0.446 702 H N 0.232 119.216 119.070 -0.144 0.000 2.394 702 H HA -0.207 4.349 4.556 0.000 0.000 0.297 702 H C 2.440 177.727 175.328 -0.067 0.000 1.113 702 H CA 2.339 58.317 56.048 -0.117 0.000 1.277 702 H CB -0.056 29.660 29.762 -0.077 0.000 1.370 702 H HN 0.224 nan 8.280 nan 0.000 0.506 703 R N -0.625 119.867 120.500 -0.014 0.000 2.070 703 R HA -0.096 4.244 4.340 0.000 0.000 0.232 703 R C 2.370 178.633 176.300 -0.060 0.000 1.138 703 R CA 1.628 57.713 56.100 -0.024 0.000 0.936 703 R CB -0.285 30.050 30.300 0.058 0.000 0.839 703 R HN 0.230 nan 8.270 nan 0.000 0.429 704 V N 0.455 120.343 119.914 -0.042 0.000 2.469 704 V HA -0.218 3.902 4.120 0.000 0.000 0.251 704 V C 2.277 178.354 176.094 -0.028 0.000 1.064 704 V CA 1.430 63.685 62.300 -0.076 0.000 1.066 704 V CB -0.333 31.363 31.823 -0.212 0.000 0.667 704 V HN 0.170 nan 8.190 nan 0.000 0.461 705 V N -0.213 119.647 119.914 -0.090 0.000 2.244 705 V HA -0.191 3.930 4.120 0.000 0.000 0.244 705 V C 2.619 178.698 176.094 -0.025 0.000 1.042 705 V CA 1.885 64.150 62.300 -0.057 0.000 1.006 705 V CB -0.659 31.040 31.823 -0.207 0.000 0.641 705 V HN 0.504 nan 8.190 nan 0.000 0.446 706 E N 0.552 120.661 120.200 -0.152 0.000 2.130 706 E HA -0.253 4.097 4.350 0.000 0.000 0.196 706 E C 2.326 178.902 176.600 -0.040 0.000 0.998 706 E CA 1.649 57.978 56.400 -0.117 0.000 0.806 706 E CB -0.698 28.891 29.700 -0.186 0.000 0.738 706 E HN 0.584 nan 8.360 nan 0.000 0.459 707 A N 0.107 122.895 122.820 -0.052 0.000 1.940 707 A HA -0.173 4.147 4.320 0.000 0.000 0.219 707 A C 2.099 179.627 177.584 -0.095 0.000 1.176 707 A CA 1.384 53.364 52.037 -0.095 0.000 0.631 707 A CB -1.028 17.886 19.000 -0.143 0.000 0.814 707 A HN 0.363 nan 8.150 nan 0.000 0.446 708 W N -0.260 121.033 121.300 -0.012 0.000 2.453 708 W HA 0.024 4.684 4.660 0.000 0.000 0.289 708 W C 2.271 178.802 176.519 0.020 0.000 1.215 708 W CA 1.016 58.381 57.345 0.032 0.000 1.297 708 W CB 0.130 29.632 29.460 0.071 0.000 1.113 708 W HN 0.201 nan 8.180 nan 0.000 0.551 709 K N 0.229 120.771 120.400 0.237 0.000 2.209 709 K HA -0.159 4.161 4.320 0.000 0.000 0.204 709 K C 1.722 178.376 176.600 0.090 0.000 1.048 709 K CA 1.083 57.449 56.287 0.130 0.000 0.940 709 K CB -0.416 32.118 32.500 0.057 0.000 0.729 709 K HN 0.254 nan 8.250 nan 0.000 0.451 710 L N 0.288 121.550 121.223 0.066 0.000 2.044 710 L HA -0.109 4.231 4.340 0.000 0.000 0.205 710 L C 2.108 179.006 176.870 0.046 0.000 1.075 710 L CA 1.077 55.935 54.840 0.030 0.000 0.747 710 L CB -0.280 41.775 42.059 -0.006 0.000 0.903 710 L HN 0.086 nan 8.230 nan 0.000 0.435 711 R N 0.299 120.842 120.500 0.071 0.000 2.377 711 R HA 0.056 4.397 4.340 0.000 0.000 0.207 711 R C 0.335 176.730 176.300 0.158 0.000 1.075 711 R CA 0.514 56.671 56.100 0.095 0.000 1.035 711 R CB -0.206 30.122 30.300 0.048 0.000 0.857 711 R HN 0.430 nan 8.270 nan 0.000 0.475 712 G N -1.203 107.680 108.800 0.137 0.000 2.358 712 G HA2 0.390 4.350 3.960 0.000 0.000 0.301 712 G HA3 0.390 4.350 3.960 0.000 0.000 0.301 712 G C -1.758 173.168 174.900 0.044 0.000 1.539 712 G CA -0.442 44.709 45.100 0.085 0.000 0.893 712 G HN 0.145 nan 8.290 nan 0.000 0.636 713 A N 1.086 123.899 122.820 -0.012 0.000 2.279 713 A HA 0.936 5.257 4.320 0.000 0.000 0.303 713 A C -2.048 175.462 177.584 -0.124 0.000 1.108 713 A CA -1.439 50.562 52.037 -0.061 0.000 0.830 713 A CB 0.605 19.559 19.000 -0.076 0.000 1.106 713 A HN 0.644 nan 8.150 nan 0.000 0.493 714 P HA 0.074 nan 4.420 nan 0.000 0.265 714 P C -1.122 175.890 177.300 -0.479 0.000 1.222 714 P CA 0.305 63.164 63.100 -0.401 0.000 0.767 714 P CB 0.573 31.852 31.700 -0.701 0.000 0.801 715 D N 3.862 124.113 120.400 -0.247 0.000 2.564 715 D HA 0.121 4.761 4.640 0.000 0.000 0.226 715 D C -0.139 176.162 176.300 0.001 0.000 1.149 715 D CA -0.561 53.357 54.000 -0.137 0.000 0.994 715 D CB -0.720 40.037 40.800 -0.070 0.000 1.029 715 D HN 0.265 nan 8.370 nan 0.000 0.517 716 Y N 1.128 121.393 120.300 -0.058 0.000 2.357 716 Y HA 0.236 4.786 4.550 0.000 0.000 0.340 716 Y C 0.701 176.549 175.900 -0.086 0.000 1.260 716 Y CA -1.063 56.988 58.100 -0.083 0.000 1.425 716 Y CB 0.897 39.312 38.460 -0.074 0.000 1.326 716 Y HN 0.100 nan 8.280 nan 0.000 0.580 717 I N 1.150 121.743 120.570 0.039 0.000 2.833 717 I HA 0.054 4.224 4.170 0.000 0.000 0.286 717 I C 0.971 177.031 176.117 -0.094 0.000 1.287 717 I CA -0.089 61.187 61.300 -0.041 0.000 1.046 717 I CB 0.758 38.687 38.000 -0.118 0.000 1.612 717 I HN 0.659 nan 8.210 nan 0.000 0.585 718 E N 1.737 121.921 120.200 -0.027 0.000 2.279 718 E HA -0.355 3.995 4.350 0.000 0.000 0.205 718 E C 1.538 178.097 176.600 -0.068 0.000 1.028 718 E CA 1.876 58.248 56.400 -0.048 0.000 0.830 718 E CB 0.259 29.959 29.700 0.000 0.000 0.736 718 E HN 0.668 nan 8.360 nan 0.000 0.478 719 D N 0.581 120.953 120.400 -0.047 0.000 2.133 719 D HA -0.217 4.423 4.640 0.000 0.000 0.195 719 D C 1.960 178.230 176.300 -0.050 0.000 0.997 719 D CA 1.363 55.360 54.000 -0.004 0.000 0.840 719 D CB -0.364 40.477 40.800 0.067 0.000 0.947 719 D HN 0.443 nan 8.370 nan 0.000 0.452 720 I N -0.117 120.289 120.570 -0.273 0.000 2.151 720 I HA -0.260 3.910 4.170 0.000 0.000 0.243 720 I C 1.952 177.942 176.117 -0.213 0.000 1.080 720 I CA 1.127 62.120 61.300 -0.512 0.000 1.339 720 I CB -0.013 37.346 38.000 -1.068 0.000 1.039 720 I HN 0.068 nan 8.210 nan 0.000 0.409 721 L N 0.733 121.846 121.223 -0.183 0.000 2.552 721 L HA 0.147 4.487 4.340 0.000 0.000 0.227 721 L C 1.005 177.847 176.870 -0.048 0.000 1.146 721 L CA 0.043 54.816 54.840 -0.111 0.000 0.858 721 L CB -0.500 41.479 42.059 -0.132 0.000 0.969 721 L HN 0.298 nan 8.230 nan 0.000 0.451 722 A N 0.000 122.804 122.820 -0.026 0.000 2.254 722 A HA 0.000 4.320 4.320 0.000 0.000 0.244 722 A CA 0.000 52.038 52.037 0.002 0.000 0.836 722 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 722 A HN 0.000 nan 8.150 nan 0.000 0.486