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 2iwd_1_A DATA FIRST_RESID 340 DATA SEQUENCE DKYETNVSYK KLNQLAPYFK GFDGSFVLYN EREQAYSIYN EPESKQRYSP DATA SEQUENCE NXTYKIYLAL MAFDQNLLSL NHTEQQWDKH QYPFKEWNQD QNLNSSMKYS DATA SEQUENCE VNWYYENLNK HLRQDEVKSY LDLIEYGNEE ISGNENYWNE SSLKISAIEQ DATA SEQUENCE VNLLKNMKQH NMHFDNKAIE KVENSMTLKQ KDTYKYVGKT GTGIVNHKEA DATA SEQUENCE NGWFVGYVET KDNTYYFATH LKGEDNANGE KAQQISERIL KEMELI 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.245 176.300 -0.091 0.000 2.045 340 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 340 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 341 K N 2.339 122.709 120.400 -0.049 0.000 2.482 341 K HA 0.302 4.622 4.320 0.000 0.000 0.251 341 K C -1.560 175.054 176.600 0.024 0.000 0.936 341 K CA -0.795 55.470 56.287 -0.036 0.000 0.791 341 K CB 1.423 33.892 32.500 -0.052 0.000 1.213 341 K HN 0.595 nan 8.250 nan 0.000 0.428 342 Y N 3.360 123.601 120.300 -0.098 0.000 2.393 342 Y HA 0.124 4.675 4.550 0.000 0.000 0.338 342 Y C -0.288 175.560 175.900 -0.087 0.000 1.029 342 Y CA -0.153 57.891 58.100 -0.093 0.000 1.239 342 Y CB 0.858 39.255 38.460 -0.105 0.000 1.170 342 Y HN 0.430 nan 8.280 nan 0.000 0.515 343 E N 4.852 124.691 120.200 -0.601 0.000 2.134 343 E HA 0.229 4.579 4.350 0.000 0.000 0.278 343 E C -0.926 175.240 176.600 -0.724 0.000 0.959 343 E CA -0.220 55.879 56.400 -0.501 0.000 0.783 343 E CB 1.794 31.330 29.700 -0.273 0.000 1.095 343 E HN 0.671 nan 8.360 nan 0.000 0.399 344 T N 2.151 116.399 114.554 -0.510 0.000 3.012 344 T HA 0.213 4.563 4.350 0.000 0.000 0.330 344 T C -0.801 173.789 174.700 -0.182 0.000 1.321 344 T CA -0.865 61.010 62.100 -0.375 0.000 1.067 344 T CB 0.505 69.132 68.868 -0.401 0.000 1.235 344 T HN 0.448 nan 8.240 nan 0.000 0.479 345 N N 3.890 122.525 118.700 -0.108 0.000 2.538 345 N HA 0.143 4.883 4.740 0.000 0.000 0.291 345 N C 0.044 175.554 175.510 0.001 0.000 1.323 345 N CA -0.328 52.699 53.050 -0.038 0.000 0.934 345 N CB 0.516 38.984 38.487 -0.033 0.000 1.255 345 N HN 0.343 nan 8.380 nan 0.000 0.509 346 V N 0.590 120.500 119.914 -0.007 0.000 2.715 346 V HA 0.134 4.254 4.120 0.000 0.000 0.299 346 V C 0.435 176.612 176.094 0.138 0.000 1.054 346 V CA -0.038 62.289 62.300 0.044 0.000 1.077 346 V CB 0.958 32.755 31.823 -0.043 0.000 0.972 346 V HN 0.439 nan 8.190 nan 0.000 0.484 347 S N 5.532 121.325 115.700 0.154 0.000 2.576 347 S HA 0.508 4.978 4.470 0.000 0.000 0.276 347 S C -0.911 173.862 174.600 0.289 0.000 1.339 347 S CA 0.006 58.286 58.200 0.134 0.000 1.039 347 S CB 0.439 63.689 63.200 0.084 0.000 0.902 347 S HN 0.788 nan 8.310 nan 0.000 0.516 348 Y N -0.229 120.148 120.300 0.129 0.000 2.544 348 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 348 Y C -0.697 175.287 175.900 0.141 0.000 1.062 348 Y CA -1.346 56.861 58.100 0.177 0.000 1.023 348 Y CB 0.763 39.321 38.460 0.164 0.000 1.308 348 Y HN 0.422 nan 8.280 nan 0.000 0.457 349 K N 3.552 124.107 120.400 0.258 0.000 2.412 349 K HA 0.168 4.488 4.320 0.000 0.000 0.281 349 K C -0.742 176.057 176.600 0.333 0.000 1.027 349 K CA -0.375 56.027 56.287 0.192 0.000 0.989 349 K CB 0.559 33.173 32.500 0.191 0.000 0.935 349 K HN 0.881 nan 8.250 nan 0.000 0.475 350 K N 4.910 125.448 120.400 0.229 0.000 2.322 350 K HA 0.140 4.460 4.320 0.000 0.000 0.283 350 K C 0.095 176.870 176.600 0.291 0.000 1.042 350 K CA -0.082 56.397 56.287 0.319 0.000 0.958 350 K CB 0.675 33.300 32.500 0.208 0.000 0.984 350 K HN 0.482 nan 8.250 nan 0.000 0.473 351 L N 3.470 124.901 121.223 0.347 0.000 3.047 351 L HA 0.116 4.456 4.340 0.000 0.000 0.242 351 L C 0.801 177.895 176.870 0.373 0.000 1.315 351 L CA -0.285 54.757 54.840 0.337 0.000 1.042 351 L CB -0.243 42.057 42.059 0.401 0.000 1.420 351 L HN 0.643 nan 8.230 nan 0.000 0.517 352 N N 0.381 119.271 118.700 0.316 0.000 2.443 352 N HA -0.163 4.577 4.740 0.000 0.000 0.184 352 N C 1.483 177.117 175.510 0.206 0.000 1.037 352 N CA 1.009 54.259 53.050 0.335 0.000 0.896 352 N CB 0.248 38.879 38.487 0.239 0.000 0.959 352 N HN 0.299 nan 8.380 nan 0.000 0.442 353 Q N -0.402 119.482 119.800 0.139 0.000 2.365 353 Q HA 0.254 4.594 4.340 0.000 0.000 0.203 353 Q C 1.153 177.171 176.000 0.030 0.000 0.929 353 Q CA 0.080 55.921 55.803 0.063 0.000 0.948 353 Q CB 0.104 28.877 28.738 0.057 0.000 1.043 353 Q HN 0.401 nan 8.270 nan 0.000 0.505 354 L N -1.027 120.217 121.223 0.035 0.000 2.554 354 L HA 0.070 4.410 4.340 0.000 0.000 0.226 354 L C 1.919 178.703 176.870 -0.144 0.000 1.137 354 L CA 0.468 55.356 54.840 0.080 0.000 0.863 354 L CB -0.458 41.662 42.059 0.100 0.000 0.985 354 L HN 0.206 nan 8.230 nan 0.000 0.451 355 A N 1.461 124.062 122.820 -0.366 0.000 1.927 355 A HA -0.168 4.152 4.320 0.000 0.000 0.220 355 A C -0.067 177.486 177.584 -0.050 0.000 1.185 355 A CA 1.764 53.625 52.037 -0.293 0.000 0.639 355 A CB -1.726 17.280 19.000 0.009 0.000 0.820 355 A HN 0.290 nan 8.150 nan 0.000 0.451 356 P HA -0.154 nan 4.420 nan 0.000 0.219 356 P C 0.742 177.905 177.300 -0.229 0.000 1.146 356 P CA 1.085 64.061 63.100 -0.206 0.000 0.808 356 P CB -0.235 31.254 31.700 -0.353 0.000 0.779 357 Y N -2.560 117.677 120.300 -0.104 0.000 2.421 357 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 357 Y C 1.411 177.115 175.900 -0.327 0.000 1.136 357 Y CA 0.591 58.531 58.100 -0.267 0.000 1.255 357 Y CB -0.754 37.425 38.460 -0.468 0.000 0.991 357 Y HN -0.091 nan 8.280 nan 0.000 0.552 358 F N 0.378 120.405 119.950 0.127 0.000 2.645 358 F HA 0.168 4.695 4.527 0.000 0.000 0.300 358 F C 0.938 176.885 175.800 0.245 0.000 1.115 358 F CA -0.679 57.477 58.000 0.260 0.000 1.355 358 F CB -0.213 38.948 39.000 0.269 0.000 1.026 358 F HN -0.276 nan 8.300 nan 0.000 0.536 359 K N 0.811 121.333 120.400 0.203 0.000 2.504 359 K HA 0.145 4.465 4.320 0.000 0.000 0.278 359 K C 1.341 177.889 176.600 -0.086 0.000 1.025 359 K CA 1.264 57.587 56.287 0.060 0.000 1.093 359 K CB -0.028 32.468 32.500 -0.008 0.000 0.873 359 K HN 0.531 nan 8.250 nan 0.000 0.483 360 G N 3.329 112.012 108.800 -0.195 0.000 2.195 360 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 360 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 360 G C -0.227 174.262 174.900 -0.683 0.000 0.984 360 G CA 0.119 44.912 45.100 -0.512 0.000 0.633 360 G HN 0.545 nan 8.290 nan 0.000 0.525 361 F N 0.523 120.542 119.950 0.115 0.000 2.561 361 F HA 0.588 5.115 4.527 0.000 0.000 0.321 361 F C -0.463 175.422 175.800 0.140 0.000 1.065 361 F CA -1.154 56.922 58.000 0.127 0.000 0.934 361 F CB 1.681 40.789 39.000 0.179 0.000 1.215 361 F HN -0.212 nan 8.300 nan 0.000 0.471 362 D N 1.695 122.271 120.400 0.294 0.000 2.441 362 D HA 0.418 5.059 4.640 0.000 0.000 0.221 362 D C 0.083 176.486 176.300 0.171 0.000 1.156 362 D CA 0.215 54.329 54.000 0.190 0.000 0.896 362 D CB 1.050 41.928 40.800 0.130 0.000 1.028 362 D HN 0.706 nan 8.370 nan 0.000 0.509 363 G N -0.160 108.734 108.800 0.158 0.000 2.630 363 G HA2 0.574 4.535 3.960 0.000 0.000 0.296 363 G HA3 0.574 4.535 3.960 0.000 0.000 0.296 363 G C -0.992 173.768 174.900 -0.234 0.000 1.285 363 G CA -0.556 44.599 45.100 0.092 0.000 0.958 363 G HN 0.247 nan 8.290 nan 0.000 0.479 364 S N -1.210 114.437 115.700 -0.090 0.000 2.588 364 S HA 0.781 5.251 4.470 0.000 0.000 0.275 364 S C -2.039 172.750 174.600 0.316 0.000 1.130 364 S CA -0.639 57.524 58.200 -0.060 0.000 0.855 364 S CB 1.454 64.663 63.200 0.015 0.000 1.116 364 S HN 0.828 nan 8.310 nan 0.000 0.472 365 F N 3.565 123.654 119.950 0.232 0.000 2.562 365 F HA 0.678 5.205 4.527 0.000 0.000 0.319 365 F C -1.487 174.496 175.800 0.305 0.000 1.154 365 F CA -0.426 57.809 58.000 0.392 0.000 0.931 365 F CB 1.331 40.639 39.000 0.514 0.000 1.198 365 F HN 0.383 nan 8.300 nan 0.000 0.444 366 V N 7.212 126.973 119.914 -0.255 0.000 2.417 366 V HA 0.506 4.626 4.120 0.000 0.000 0.291 366 V C -0.809 175.082 176.094 -0.339 0.000 1.024 366 V CA -0.730 61.482 62.300 -0.148 0.000 0.861 366 V CB 1.565 33.415 31.823 0.045 0.000 0.985 366 V HN 0.703 nan 8.190 nan 0.000 0.436 367 L N 5.020 126.204 121.223 -0.064 0.000 2.346 367 L HA 0.633 4.974 4.340 0.000 0.000 0.276 367 L C -1.305 175.739 176.870 0.291 0.000 1.006 367 L CA -0.410 54.513 54.840 0.138 0.000 0.817 367 L CB 1.721 43.943 42.059 0.271 0.000 1.272 367 L HN 0.663 nan 8.230 nan 0.000 0.421 368 Y N 4.714 125.103 120.300 0.149 0.000 2.341 368 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 368 Y C -0.558 175.385 175.900 0.073 0.000 0.965 368 Y CA -0.616 57.470 58.100 -0.023 0.000 1.108 368 Y CB 1.160 39.493 38.460 -0.211 0.000 1.180 368 Y HN 0.659 nan 8.280 nan 0.000 0.458 369 N N 5.408 123.737 118.700 -0.619 0.000 2.485 369 N HA 0.066 4.806 4.740 0.000 0.000 0.243 369 N C 0.664 175.741 175.510 -0.722 0.000 0.987 369 N CA 0.107 52.869 53.050 -0.480 0.000 0.940 369 N CB 1.003 39.350 38.487 -0.233 0.000 1.122 369 N HN 1.041 nan 8.380 nan 0.000 0.509 370 E N 3.376 123.317 120.200 -0.432 0.000 2.058 370 E HA -0.198 4.152 4.350 0.000 0.000 0.194 370 E C 1.549 178.031 176.600 -0.197 0.000 0.997 370 E CA 1.038 57.341 56.400 -0.162 0.000 0.801 370 E CB 0.203 29.921 29.700 0.030 0.000 0.746 370 E HN 0.532 nan 8.360 nan 0.000 0.450 371 R N 0.092 120.449 120.500 -0.238 0.000 2.073 371 R HA -0.133 4.207 4.340 0.000 0.000 0.234 371 R C 1.814 178.033 176.300 -0.135 0.000 1.134 371 R CA 1.555 57.563 56.100 -0.154 0.000 0.952 371 R CB 0.021 30.238 30.300 -0.140 0.000 0.850 371 R HN 0.163 nan 8.270 nan 0.000 0.433 372 E N 0.562 120.655 120.200 -0.179 0.000 2.435 372 E HA -0.064 4.286 4.350 0.000 0.000 0.195 372 E C -0.092 176.411 176.600 -0.162 0.000 1.029 372 E CA 0.266 56.587 56.400 -0.131 0.000 0.865 372 E CB 0.136 29.777 29.700 -0.099 0.000 0.833 372 E HN 0.331 nan 8.360 nan 0.000 0.510 373 Q N -0.897 118.721 119.800 -0.304 0.000 2.459 373 Q HA -0.167 4.173 4.340 0.000 0.000 0.314 373 Q C -0.639 175.192 176.000 -0.281 0.000 1.432 373 Q CA 0.543 56.174 55.803 -0.288 0.000 0.823 373 Q CB -1.939 26.800 28.738 0.002 0.000 1.124 373 Q HN 0.239 nan 8.270 nan 0.000 0.392 374 A N 0.793 123.251 122.820 -0.604 0.000 2.437 374 A HA 0.693 5.013 4.320 0.000 0.000 0.293 374 A C -1.262 176.202 177.584 -0.201 0.000 1.038 374 A CA -0.589 51.330 52.037 -0.197 0.000 0.708 374 A CB 0.968 19.922 19.000 -0.077 0.000 1.251 374 A HN 0.254 nan 8.150 nan 0.000 0.409 375 Y N 1.039 121.467 120.300 0.214 0.000 2.301 375 Y HA 0.549 5.099 4.550 0.000 0.000 0.325 375 Y C 0.958 177.013 175.900 0.259 0.000 1.203 375 Y CA 0.397 58.668 58.100 0.286 0.000 1.255 375 Y CB 1.778 40.428 38.460 0.316 0.000 1.232 375 Y HN 0.577 nan 8.280 nan 0.000 0.501 376 S N 3.538 119.485 115.700 0.411 0.000 2.521 376 S HA 0.709 5.179 4.470 0.000 0.000 0.295 376 S C -0.961 173.852 174.600 0.355 0.000 1.098 376 S CA -0.701 57.730 58.200 0.386 0.000 0.999 376 S CB 0.963 64.367 63.200 0.340 0.000 1.034 376 S HN 0.445 nan 8.310 nan 0.000 0.483 377 I N 2.891 123.665 120.570 0.340 0.000 2.534 377 I HA 0.285 4.455 4.170 0.000 0.000 0.288 377 I C -1.422 174.859 176.117 0.273 0.000 1.077 377 I CA -0.806 60.604 61.300 0.184 0.000 1.051 377 I CB 1.665 39.535 38.000 -0.216 0.000 1.234 377 I HN 0.647 nan 8.210 nan 0.000 0.425 378 Y N 7.570 128.007 120.300 0.228 0.000 2.365 378 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 378 Y C 0.614 176.514 175.900 -0.000 0.000 1.016 378 Y CA -0.422 57.760 58.100 0.136 0.000 1.196 378 Y CB 0.520 39.073 38.460 0.156 0.000 1.167 378 Y HN 0.704 nan 8.280 nan 0.000 0.509 379 N N 4.217 122.450 118.700 -0.779 0.000 2.688 379 N HA -0.216 4.524 4.740 0.000 0.000 0.261 379 N C 1.011 176.299 175.510 -0.370 0.000 1.116 379 N CA 0.961 53.554 53.050 -0.762 0.000 0.689 379 N CB -0.728 37.041 38.487 -1.196 0.000 0.882 379 N HN 0.983 nan 8.380 nan 0.000 0.554 380 E N 0.962 120.998 120.200 -0.274 0.000 2.070 380 E HA -0.118 4.232 4.350 0.000 0.000 0.197 380 E C -1.137 175.358 176.600 -0.176 0.000 1.004 380 E CA 1.860 58.086 56.400 -0.290 0.000 0.805 380 E CB -0.412 29.098 29.700 -0.316 0.000 0.744 380 E HN 0.497 nan 8.360 nan 0.000 0.451 381 P HA -0.123 nan 4.420 nan 0.000 0.215 381 P C 1.228 178.491 177.300 -0.061 0.000 1.157 381 P CA 1.301 64.356 63.100 -0.076 0.000 0.868 381 P CB -0.111 31.557 31.700 -0.053 0.000 0.788 382 E N -0.297 119.857 120.200 -0.076 0.000 2.204 382 E HA -0.113 4.237 4.350 0.000 0.000 0.194 382 E C 2.062 178.677 176.600 0.025 0.000 0.989 382 E CA 1.408 57.808 56.400 -0.001 0.000 0.824 382 E CB -0.710 28.981 29.700 -0.014 0.000 0.756 382 E HN 0.318 nan 8.360 nan 0.000 0.477 383 S N 0.523 116.197 115.700 -0.043 0.000 2.447 383 S HA -0.068 4.402 4.470 0.000 0.000 0.233 383 S C 1.522 176.132 174.600 0.016 0.000 1.006 383 S CA 0.672 58.868 58.200 -0.007 0.000 0.957 383 S CB 0.075 63.229 63.200 -0.077 0.000 0.773 383 S HN -0.000 nan 8.310 nan 0.000 0.507 384 K N 0.630 121.028 120.400 -0.004 0.000 2.379 384 K HA 0.294 4.615 4.320 0.000 0.000 0.194 384 K C 0.407 176.999 176.600 -0.013 0.000 1.031 384 K CA 0.126 56.433 56.287 0.033 0.000 1.037 384 K CB -0.182 32.320 32.500 0.004 0.000 0.824 384 K HN 0.407 nan 8.250 nan 0.000 0.516 385 Q N 1.479 121.236 119.800 -0.072 0.000 2.332 385 Q HA 0.114 4.454 4.340 0.000 0.000 0.263 385 Q C -0.159 175.583 176.000 -0.430 0.000 0.979 385 Q CA 0.379 56.018 55.803 -0.272 0.000 0.885 385 Q CB 0.792 29.323 28.738 -0.346 0.000 1.218 385 Q HN 0.037 nan 8.270 nan 0.000 0.405 386 R N 2.316 122.540 120.500 -0.459 0.000 2.297 386 R HA 0.424 4.764 4.340 0.000 0.000 0.308 386 R C -0.813 175.198 176.300 -0.481 0.000 1.029 386 R CA -0.135 55.785 56.100 -0.300 0.000 0.929 386 R CB 0.804 31.030 30.300 -0.123 0.000 1.046 386 R HN 0.493 nan 8.270 nan 0.000 0.461 387 Y N -0.333 120.035 120.300 0.113 0.000 2.576 387 Y HA 0.179 4.729 4.550 0.000 0.000 0.346 387 Y C 0.346 176.444 175.900 0.330 0.000 1.018 387 Y CA -0.964 57.223 58.100 0.145 0.000 1.050 387 Y CB 2.061 40.485 38.460 -0.061 0.000 1.280 387 Y HN 0.496 nan 8.280 nan 0.000 0.474 388 S N 4.123 120.104 115.700 0.468 0.000 2.575 388 S HA 0.009 4.479 4.470 0.000 0.000 0.295 388 S C -1.614 173.388 174.600 0.670 0.000 1.267 388 S CA -0.755 57.703 58.200 0.429 0.000 1.074 388 S CB 0.485 63.870 63.200 0.308 0.000 0.829 388 S HN 0.529 nan 8.310 nan 0.000 0.497 389 P HA -0.006 nan 4.420 nan 0.000 0.235 389 P C -0.092 177.410 177.300 0.336 0.000 1.177 389 P CA 0.202 63.434 63.100 0.219 0.000 0.785 389 P CB -0.310 31.553 31.700 0.271 0.000 0.885 393 Y N 2.358 122.641 120.300 -0.028 0.000 2.509 393 Y HA 0.284 4.834 4.550 0.000 0.000 0.293 393 Y C 2.140 177.875 175.900 -0.275 0.000 1.133 393 Y CA 0.818 58.882 58.100 -0.061 0.000 1.283 393 Y CB 0.020 38.389 38.460 -0.151 0.000 1.001 393 Y HN 0.136 nan 8.280 nan 0.000 0.555 394 K N 0.409 120.545 120.400 -0.441 0.000 2.152 394 K HA -0.201 4.119 4.320 0.000 0.000 0.206 394 K C 1.756 177.985 176.600 -0.618 0.000 1.048 394 K CA 1.863 57.701 56.287 -0.749 0.000 0.933 394 K CB -0.225 31.610 32.500 -1.108 0.000 0.721 394 K HN 0.411 nan 8.250 nan 0.000 0.447 395 I N -0.106 120.130 120.570 -0.558 0.000 2.151 395 I HA -0.330 3.840 4.170 0.000 0.000 0.243 395 I C 1.817 177.442 176.117 -0.820 0.000 1.080 395 I CA 1.634 62.532 61.300 -0.671 0.000 1.339 395 I CB -0.321 37.167 38.000 -0.854 0.000 1.039 395 I HN 0.160 nan 8.210 nan 0.000 0.409 396 Y N -0.931 119.105 120.300 -0.439 0.000 2.397 396 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 396 Y C 2.121 177.650 175.900 -0.620 0.000 1.115 396 Y CA 0.225 58.040 58.100 -0.476 0.000 1.208 396 Y CB -0.408 37.849 38.460 -0.338 0.000 1.046 396 Y HN 0.029 nan 8.280 nan 0.000 0.552 397 L N 0.401 121.197 121.223 -0.711 0.000 2.042 397 L HA -0.176 4.164 4.340 0.000 0.000 0.210 397 L C 2.387 179.053 176.870 -0.340 0.000 1.076 397 L CA 1.874 56.357 54.840 -0.596 0.000 0.749 397 L CB -1.247 40.400 42.059 -0.686 0.000 0.893 397 L HN 0.196 nan 8.230 nan 0.000 0.432 398 A N -0.772 121.895 122.820 -0.254 0.000 1.858 398 A HA -0.197 4.123 4.320 0.000 0.000 0.216 398 A C 2.285 179.764 177.584 -0.176 0.000 1.190 398 A CA 1.915 53.866 52.037 -0.143 0.000 0.617 398 A CB -0.884 18.108 19.000 -0.012 0.000 0.827 398 A HN 0.441 nan 8.150 nan 0.000 0.443 399 L N -1.136 119.858 121.223 -0.382 0.000 2.079 399 L HA -0.258 4.082 4.340 0.000 0.000 0.210 399 L C 2.897 179.332 176.870 -0.724 0.000 1.081 399 L CA 1.666 56.072 54.840 -0.724 0.000 0.752 399 L CB -0.488 40.691 42.059 -1.467 0.000 0.896 399 L HN 0.446 nan 8.230 nan 0.000 0.433 400 M N -0.944 118.299 119.600 -0.594 0.000 2.099 400 M HA -0.175 4.305 4.480 0.000 0.000 0.262 400 M C 2.540 178.696 176.300 -0.241 0.000 1.067 400 M CA 1.845 56.841 55.300 -0.507 0.000 1.124 400 M CB -0.479 31.799 32.600 -0.536 0.000 1.353 400 M HN 0.323 nan 8.290 nan 0.000 0.410 401 A N -0.146 122.537 122.820 -0.229 0.000 1.933 401 A HA -0.146 4.174 4.320 0.000 0.000 0.218 401 A C 1.911 179.387 177.584 -0.179 0.000 1.175 401 A CA 1.386 53.299 52.037 -0.206 0.000 0.628 401 A CB -0.988 17.832 19.000 -0.300 0.000 0.814 401 A HN 0.414 nan 8.150 nan 0.000 0.444 402 F N -0.227 119.646 119.950 -0.127 0.000 2.102 402 F HA -0.175 4.352 4.527 0.000 0.000 0.298 402 F C 2.209 178.013 175.800 0.006 0.000 1.105 402 F CA 1.720 59.678 58.000 -0.069 0.000 1.239 402 F CB -0.222 38.717 39.000 -0.103 0.000 0.991 402 F HN 0.285 nan 8.300 nan 0.000 0.474 403 D N -0.577 119.974 120.400 0.251 0.000 2.178 403 D HA -0.156 4.484 4.640 0.000 0.000 0.201 403 D C 1.772 178.221 176.300 0.248 0.000 0.980 403 D CA 0.953 55.141 54.000 0.313 0.000 0.842 403 D CB -0.020 41.087 40.800 0.512 0.000 0.948 403 D HN 0.091 nan 8.370 nan 0.000 0.472 404 Q N 0.134 120.044 119.800 0.183 0.000 2.373 404 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 404 Q C -0.152 175.893 176.000 0.076 0.000 0.942 404 Q CA 0.044 55.934 55.803 0.144 0.000 0.953 404 Q CB -0.419 28.398 28.738 0.131 0.000 1.022 404 Q HN 0.465 nan 8.270 nan 0.000 0.502 405 N N -0.015 118.731 118.700 0.076 0.000 2.696 405 N HA -0.237 4.503 4.740 0.000 0.000 0.249 405 N C 0.637 176.129 175.510 -0.030 0.000 1.090 405 N CA 0.159 53.232 53.050 0.038 0.000 0.716 405 N CB -0.970 37.541 38.487 0.041 0.000 1.020 405 N HN 0.271 nan 8.380 nan 0.000 0.548 406 L N -0.437 120.744 121.223 -0.071 0.000 2.209 406 L HA 0.161 4.501 4.340 0.000 0.000 0.207 406 L C 0.345 177.087 176.870 -0.213 0.000 1.094 406 L CA 0.882 55.641 54.840 -0.136 0.000 0.790 406 L CB 0.296 42.275 42.059 -0.134 0.000 0.932 406 L HN 0.182 nan 8.230 nan 0.000 0.447 407 L N -0.476 120.569 121.223 -0.297 0.000 2.322 407 L HA 0.341 4.681 4.340 0.000 0.000 0.281 407 L C -0.107 176.660 176.870 -0.172 0.000 1.014 407 L CA -0.429 54.147 54.840 -0.441 0.000 0.815 407 L CB 1.818 43.196 42.059 -1.135 0.000 1.247 407 L HN 0.002 nan 8.230 nan 0.000 0.421 408 S N 2.147 117.858 115.700 0.019 0.000 2.578 408 S HA 0.390 4.860 4.470 0.000 0.000 0.301 408 S C 0.897 175.706 174.600 0.348 0.000 1.091 408 S CA -0.733 57.593 58.200 0.210 0.000 1.032 408 S CB 1.583 64.859 63.200 0.127 0.000 1.064 408 S HN 0.473 nan 8.310 nan 0.000 0.508 409 L N 2.087 123.511 121.223 0.335 0.000 2.089 409 L HA -0.056 4.284 4.340 0.000 0.000 0.213 409 L C 1.124 178.095 176.870 0.168 0.000 1.079 409 L CA 1.822 56.803 54.840 0.236 0.000 0.758 409 L CB -1.310 40.802 42.059 0.087 0.000 0.891 409 L HN 0.721 nan 8.230 nan 0.000 0.433 410 N N -1.413 117.377 118.700 0.150 0.000 2.389 410 N HA 0.130 4.870 4.740 0.000 0.000 0.260 410 N C -0.598 174.950 175.510 0.063 0.000 1.191 410 N CA 0.073 53.177 53.050 0.089 0.000 0.885 410 N CB 0.055 38.583 38.487 0.068 0.000 1.162 410 N HN 0.230 nan 8.380 nan 0.000 0.512 411 H N -0.426 118.675 119.070 0.051 0.000 2.750 411 H HA 0.142 4.698 4.556 0.000 0.000 0.261 411 H C 0.056 175.380 175.328 -0.007 0.000 1.387 411 H CA 0.095 56.153 56.048 0.017 0.000 1.557 411 H CB 0.542 30.304 29.762 -0.001 0.000 1.756 411 H HN 0.178 nan 8.280 nan 0.000 0.580 412 T N -1.156 113.436 114.554 0.063 0.000 3.040 412 T HA 0.146 4.496 4.350 0.000 0.000 0.266 412 T C 0.455 175.223 174.700 0.113 0.000 1.005 412 T CA -0.405 61.729 62.100 0.057 0.000 0.906 412 T CB 0.795 69.708 68.868 0.075 0.000 1.082 412 T HN 0.201 nan 8.240 nan 0.000 0.531 413 E N 2.114 122.357 120.200 0.073 0.000 2.384 413 E HA 0.386 4.736 4.350 0.000 0.000 0.266 413 E C -0.213 176.459 176.600 0.121 0.000 1.012 413 E CA 0.217 56.681 56.400 0.106 0.000 0.901 413 E CB 0.500 30.229 29.700 0.048 0.000 0.967 413 E HN 0.465 nan 8.360 nan 0.000 0.435 414 Q N 1.736 121.661 119.800 0.208 0.000 2.356 414 Q HA 0.214 4.554 4.340 0.000 0.000 0.270 414 Q C -0.819 175.404 176.000 0.372 0.000 1.058 414 Q CA -0.814 55.122 55.803 0.221 0.000 0.802 414 Q CB 2.247 31.089 28.738 0.172 0.000 1.303 414 Q HN 0.473 nan 8.270 nan 0.000 0.444 415 Q N 1.377 121.335 119.800 0.264 0.000 2.313 415 Q HA 0.008 4.348 4.340 0.000 0.000 0.266 415 Q C -1.064 175.058 176.000 0.204 0.000 0.989 415 Q CA -0.020 55.919 55.803 0.226 0.000 0.890 415 Q CB 0.675 29.470 28.738 0.094 0.000 1.200 415 Q HN 0.503 nan 8.270 nan 0.000 0.396 416 W N 5.971 127.288 121.300 0.027 0.000 2.419 416 W HA 0.053 4.713 4.660 0.000 0.000 0.312 416 W C 0.397 176.772 176.519 -0.240 0.000 1.323 416 W CA -0.850 56.339 57.345 -0.260 0.000 1.293 416 W CB 0.402 29.895 29.460 0.055 0.000 1.324 416 W HN 0.644 nan 8.180 nan 0.000 0.512 417 D N 4.664 124.706 120.400 -0.597 0.000 2.378 417 D HA -0.167 4.474 4.640 0.000 0.000 0.227 417 D C 0.610 176.477 176.300 -0.722 0.000 1.012 417 D CA 0.690 54.378 54.000 -0.520 0.000 0.905 417 D CB 0.041 40.641 40.800 -0.334 0.000 0.895 417 D HN 0.502 nan 8.370 nan 0.000 0.532 418 K N -1.225 118.281 120.400 -1.490 0.000 3.533 418 K HA -0.226 4.094 4.320 0.000 0.000 0.289 418 K C -0.265 175.958 176.600 -0.630 0.000 1.317 418 K CA 0.529 55.880 56.287 -1.560 0.000 0.967 418 K CB -2.882 29.093 32.500 -0.876 0.000 1.323 418 K HN 0.574 nan 8.250 nan 0.000 0.477 419 H N 2.954 121.800 119.070 -0.373 0.000 2.975 419 H HA 0.115 4.671 4.556 0.000 0.000 0.303 419 H C 0.198 175.558 175.328 0.054 0.000 1.023 419 H CA 0.500 56.445 56.048 -0.172 0.000 1.473 419 H CB 0.655 30.237 29.762 -0.301 0.000 1.498 419 H HN -0.063 nan 8.280 nan 0.000 0.549 420 Q N 4.913 124.430 119.800 -0.473 0.000 2.293 420 Q HA 0.089 4.429 4.340 0.000 0.000 0.263 420 Q C -0.768 174.954 176.000 -0.465 0.000 1.002 420 Q CA 0.188 55.861 55.803 -0.215 0.000 0.910 420 Q CB 0.486 29.148 28.738 -0.127 0.000 1.185 420 Q HN 0.646 nan 8.270 nan 0.000 0.401 421 Y N 2.087 122.418 120.300 0.053 0.000 2.534 421 Y HA 0.226 4.776 4.550 0.000 0.000 0.329 421 Y C -1.146 174.665 175.900 -0.149 0.000 1.154 421 Y CA -2.292 55.830 58.100 0.037 0.000 1.192 421 Y CB 0.479 39.107 38.460 0.281 0.000 1.275 421 Y HN 0.460 nan 8.280 nan 0.000 0.491 422 P HA -0.101 nan 4.420 nan 0.000 0.222 422 P C -0.785 176.363 177.300 -0.252 0.000 1.147 422 P CA 1.339 64.232 63.100 -0.345 0.000 0.790 422 P CB 0.185 31.492 31.700 -0.654 0.000 0.780 423 F N -0.538 119.204 119.950 -0.347 0.000 2.426 423 F HA 0.328 4.855 4.527 0.000 0.000 0.348 423 F C 1.415 177.023 175.800 -0.320 0.000 1.124 423 F CA -1.713 56.009 58.000 -0.464 0.000 1.008 423 F CB 1.049 39.521 39.000 -0.881 0.000 1.139 423 F HN -0.396 nan 8.300 nan 0.000 0.452 424 K N 1.960 122.351 120.400 -0.015 0.000 2.148 424 K HA -0.121 4.199 4.320 0.000 0.000 0.204 424 K C 1.367 177.915 176.600 -0.087 0.000 1.050 424 K CA 1.071 57.332 56.287 -0.043 0.000 0.942 424 K CB 0.024 32.490 32.500 -0.056 0.000 0.724 424 K HN 0.643 nan 8.250 nan 0.000 0.446 425 E N -0.671 119.438 120.200 -0.152 0.000 2.267 425 E HA -0.176 4.175 4.350 0.000 0.000 0.197 425 E C 1.468 178.093 176.600 0.041 0.000 0.998 425 E CA 0.889 57.113 56.400 -0.293 0.000 0.830 425 E CB -0.175 29.083 29.700 -0.736 0.000 0.751 425 E HN 0.327 nan 8.360 nan 0.000 0.491 426 W N 0.756 121.999 121.300 -0.095 0.000 2.584 426 W HA 0.090 4.750 4.660 0.000 0.000 0.264 426 W C 0.568 177.075 176.519 -0.020 0.000 1.264 426 W CA 0.038 57.382 57.345 -0.001 0.000 1.306 426 W CB -0.478 28.978 29.460 -0.007 0.000 1.110 426 W HN -0.032 nan 8.180 nan 0.000 0.606 427 N N 1.606 120.279 118.700 -0.045 0.000 2.652 427 N HA 0.010 4.750 4.740 0.000 0.000 0.259 427 N C 0.056 174.615 175.510 -1.586 0.000 1.240 427 N CA 0.350 52.947 53.050 -0.755 0.000 0.951 427 N CB -0.547 37.736 38.487 -0.339 0.000 1.281 427 N HN 0.440 nan 8.380 nan 0.000 0.507 428 Q N -1.921 117.294 119.800 -0.975 0.000 2.687 428 Q HA 0.306 4.647 4.340 0.000 0.000 0.295 428 Q C -1.693 174.436 176.000 0.215 0.000 0.920 428 Q CA -0.931 54.643 55.803 -0.381 0.000 0.766 428 Q CB 0.921 29.567 28.738 -0.154 0.000 1.467 428 Q HN -0.128 nan 8.270 nan 0.000 0.415 429 D N 1.704 122.321 120.400 0.361 0.000 2.478 429 D HA 0.047 4.687 4.640 0.000 0.000 0.234 429 D C -0.270 176.211 176.300 0.300 0.000 1.154 429 D CA 0.740 54.992 54.000 0.420 0.000 0.874 429 D CB 0.585 41.561 40.800 0.293 0.000 1.198 429 D HN 0.317 nan 8.370 nan 0.000 0.455 430 Q N 0.887 120.864 119.800 0.295 0.000 2.423 430 Q HA 0.380 4.720 4.340 0.000 0.000 0.278 430 Q C -0.301 175.747 176.000 0.081 0.000 1.097 430 Q CA -0.909 54.943 55.803 0.082 0.000 0.809 430 Q CB 2.240 30.887 28.738 -0.152 0.000 1.391 430 Q HN 0.528 nan 8.270 nan 0.000 0.428 431 N N -0.399 118.264 118.700 -0.062 0.000 2.653 431 N HA 0.270 5.010 4.740 0.000 0.000 0.294 431 N C 0.466 175.769 175.510 -0.346 0.000 1.305 431 N CA -0.799 52.212 53.050 -0.066 0.000 0.827 431 N CB 0.488 38.959 38.487 -0.027 0.000 1.415 431 N HN 0.471 nan 8.380 nan 0.000 0.546 432 L N 0.690 121.765 121.223 -0.247 0.000 1.990 432 L HA -0.164 4.176 4.340 0.000 0.000 0.213 432 L C 1.468 178.151 176.870 -0.311 0.000 1.072 432 L CA 2.042 56.680 54.840 -0.337 0.000 0.755 432 L CB -1.088 40.938 42.059 -0.055 0.000 0.889 432 L HN 0.679 nan 8.230 nan 0.000 0.432 433 N N -1.008 117.571 118.700 -0.203 0.000 2.036 433 N HA -0.248 4.492 4.740 0.000 0.000 0.195 433 N C 1.856 177.197 175.510 -0.281 0.000 1.037 433 N CA 1.794 54.724 53.050 -0.200 0.000 0.855 433 N CB -0.284 38.117 38.487 -0.143 0.000 1.033 433 N HN 0.596 nan 8.380 nan 0.000 0.423 434 S N 0.805 116.338 115.700 -0.278 0.000 2.368 434 S HA -0.148 4.322 4.470 0.000 0.000 0.224 434 S C 2.141 176.544 174.600 -0.328 0.000 1.029 434 S CA 1.437 59.446 58.200 -0.318 0.000 0.988 434 S CB -0.649 62.502 63.200 -0.082 0.000 0.838 434 S HN 0.417 nan 8.310 nan 0.000 0.462 435 S N 1.604 117.048 115.700 -0.425 0.000 2.383 435 S HA -0.122 4.348 4.470 0.000 0.000 0.229 435 S C 1.903 176.353 174.600 -0.250 0.000 1.030 435 S CA 1.458 59.357 58.200 -0.502 0.000 1.002 435 S CB -0.657 61.796 63.200 -1.245 0.000 0.829 435 S HN 0.447 nan 8.310 nan 0.000 0.467 436 M N 1.643 121.089 119.600 -0.257 0.000 2.160 436 M HA 0.195 4.675 4.480 0.000 0.000 0.264 436 M C 2.200 178.364 176.300 -0.228 0.000 1.073 436 M CA 1.524 56.690 55.300 -0.224 0.000 1.142 436 M CB -0.388 32.085 32.600 -0.210 0.000 1.358 436 M HN 0.309 nan 8.290 nan 0.000 0.422 437 K N -0.926 119.281 120.400 -0.323 0.000 2.032 437 K HA -0.193 4.127 4.320 0.000 0.000 0.209 437 K C 1.108 177.528 176.600 -0.300 0.000 1.048 437 K CA 1.696 57.743 56.287 -0.400 0.000 0.927 437 K CB -0.160 31.939 32.500 -0.667 0.000 0.712 437 K HN 0.370 nan 8.250 nan 0.000 0.441 438 Y N 0.153 120.438 120.300 -0.026 0.000 2.466 438 Y HA 0.208 4.758 4.550 0.000 0.000 0.272 438 Y C 0.677 176.663 175.900 0.143 0.000 1.169 438 Y CA -0.161 57.991 58.100 0.087 0.000 1.285 438 Y CB 0.167 38.710 38.460 0.138 0.000 1.078 438 Y HN -0.059 nan 8.280 nan 0.000 0.523 439 S N 0.602 116.346 115.700 0.072 0.000 3.608 439 S HA -0.159 4.312 4.470 0.000 0.000 0.382 439 S C 0.039 174.475 174.600 -0.272 0.000 0.945 439 S CA 0.404 58.594 58.200 -0.017 0.000 1.256 439 S CB -1.361 61.924 63.200 0.141 0.000 0.913 439 S HN 0.434 nan 8.310 nan 0.000 0.518 440 V N 2.456 122.055 119.914 -0.525 0.000 2.352 440 V HA 0.369 4.489 4.120 0.000 0.000 0.253 440 V C 1.356 176.977 176.094 -0.788 0.000 1.083 440 V CA -0.090 61.484 62.300 -1.211 0.000 0.993 440 V CB 0.583 31.715 31.823 -1.152 0.000 1.111 440 V HN 0.558 nan 8.190 nan 0.000 0.490 441 N N 6.359 124.578 118.700 -0.801 0.000 2.096 441 N HA -0.231 4.509 4.740 0.000 0.000 0.195 441 N C 1.556 177.078 175.510 0.018 0.000 1.017 441 N CA 2.605 55.541 53.050 -0.190 0.000 0.870 441 N CB -0.398 38.033 38.487 -0.093 0.000 1.024 441 N HN 1.009 nan 8.380 nan 0.000 0.434 442 W N 0.026 121.244 121.300 -0.136 0.000 2.392 442 W HA -0.133 4.527 4.660 0.000 0.000 0.279 442 W C 1.795 178.335 176.519 0.035 0.000 1.225 442 W CA 0.146 57.504 57.345 0.022 0.000 1.233 442 W CB -1.257 28.250 29.460 0.077 0.000 1.122 442 W HN 0.057 nan 8.180 nan 0.000 0.561 443 Y N 1.254 121.234 120.300 -0.533 0.000 2.224 443 Y HA -0.272 4.278 4.550 0.000 0.000 0.289 443 Y C 2.217 177.779 175.900 -0.564 0.000 1.146 443 Y CA 2.482 60.176 58.100 -0.677 0.000 1.182 443 Y CB -0.906 36.894 38.460 -1.100 0.000 0.983 443 Y HN -0.156 nan 8.280 nan 0.000 0.524 444 Y N -0.482 119.839 120.300 0.035 0.000 2.490 444 Y HA 0.003 4.553 4.550 0.000 0.000 0.285 444 Y C 2.131 178.047 175.900 0.025 0.000 1.117 444 Y CA 0.909 58.993 58.100 -0.027 0.000 1.262 444 Y CB -0.161 38.239 38.460 -0.100 0.000 1.043 444 Y HN 0.127 nan 8.280 nan 0.000 0.553 445 E N 0.025 120.405 120.200 0.300 0.000 2.152 445 E HA -0.141 4.209 4.350 0.000 0.000 0.192 445 E C 1.514 178.238 176.600 0.206 0.000 0.983 445 E CA 0.784 57.400 56.400 0.359 0.000 0.818 445 E CB -0.037 29.875 29.700 0.353 0.000 0.758 445 E HN 0.417 nan 8.360 nan 0.000 0.467 446 N N 0.626 119.409 118.700 0.139 0.000 2.216 446 N HA -0.084 4.656 4.740 0.000 0.000 0.183 446 N C 1.812 177.383 175.510 0.100 0.000 1.017 446 N CA 0.730 53.854 53.050 0.123 0.000 0.861 446 N CB -0.083 38.461 38.487 0.095 0.000 0.986 446 N HN 0.160 nan 8.380 nan 0.000 0.428 447 L N 0.519 121.700 121.223 -0.071 0.000 2.027 447 L HA -0.142 4.198 4.340 0.000 0.000 0.206 447 L C 2.086 178.955 176.870 -0.002 0.000 1.074 447 L CA 1.141 55.916 54.840 -0.108 0.000 0.745 447 L CB -0.521 41.401 42.059 -0.227 0.000 0.898 447 L HN 0.167 nan 8.230 nan 0.000 0.433 448 N N 0.547 119.257 118.700 0.016 0.000 2.120 448 N HA -0.244 4.497 4.740 0.000 0.000 0.188 448 N C 1.837 177.417 175.510 0.117 0.000 1.024 448 N CA 1.297 54.400 53.050 0.088 0.000 0.852 448 N CB -0.044 38.531 38.487 0.146 0.000 1.003 448 N HN 0.109 nan 8.380 nan 0.000 0.424 449 K N -0.979 119.464 120.400 0.072 0.000 2.152 449 K HA -0.168 4.152 4.320 0.000 0.000 0.206 449 K C 0.818 177.302 176.600 -0.194 0.000 1.048 449 K CA 1.457 57.704 56.287 -0.066 0.000 0.933 449 K CB -0.120 32.283 32.500 -0.160 0.000 0.721 449 K HN 0.481 nan 8.250 nan 0.000 0.447 450 H N -0.716 118.371 119.070 0.029 0.000 2.575 450 H HA 0.220 4.776 4.556 0.000 0.000 0.267 450 H C -0.222 175.123 175.328 0.027 0.000 0.966 450 H CA -0.261 55.795 56.048 0.014 0.000 1.165 450 H CB 0.370 30.119 29.762 -0.022 0.000 1.433 450 H HN -0.003 nan 8.280 nan 0.000 0.544 451 L N 1.765 123.063 121.223 0.125 0.000 2.375 451 L HA 0.271 4.611 4.340 0.000 0.000 0.271 451 L C 0.321 177.262 176.870 0.119 0.000 1.107 451 L CA -0.757 54.157 54.840 0.123 0.000 0.806 451 L CB 0.861 42.995 42.059 0.125 0.000 1.146 451 L HN 0.142 nan 8.230 nan 0.000 0.447 452 R N 2.216 122.786 120.500 0.116 0.000 2.442 452 R HA 0.010 4.350 4.340 0.000 0.000 0.291 452 R C 0.680 177.044 176.300 0.106 0.000 1.069 452 R CA -0.212 55.944 56.100 0.094 0.000 1.022 452 R CB 0.663 31.006 30.300 0.073 0.000 0.976 452 R HN 0.710 nan 8.270 nan 0.000 0.443 453 Q N 1.504 121.359 119.800 0.090 0.000 2.152 453 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 453 Q C 0.396 176.425 176.000 0.048 0.000 0.985 453 Q CA 1.840 57.690 55.803 0.078 0.000 0.863 453 Q CB 0.247 29.019 28.738 0.056 0.000 0.904 453 Q HN 0.498 nan 8.270 nan 0.000 0.422 454 D N -0.104 120.318 120.400 0.037 0.000 2.149 454 D HA -0.106 4.534 4.640 0.000 0.000 0.201 454 D C 1.584 177.888 176.300 0.008 0.000 0.972 454 D CA 0.852 54.860 54.000 0.013 0.000 0.835 454 D CB -0.008 40.794 40.800 0.003 0.000 0.966 454 D HN 0.358 nan 8.370 nan 0.000 0.476 455 E N 0.245 120.467 120.200 0.037 0.000 2.051 455 E HA -0.122 4.228 4.350 0.000 0.000 0.192 455 E C 2.273 178.956 176.600 0.139 0.000 0.991 455 E CA 0.735 57.151 56.400 0.026 0.000 0.799 455 E CB 0.129 29.905 29.700 0.126 0.000 0.748 455 E HN 0.067 nan 8.360 nan 0.000 0.449 456 V N 1.423 121.484 119.914 0.245 0.000 2.295 456 V HA -0.285 3.835 4.120 0.000 0.000 0.246 456 V C 2.217 178.410 176.094 0.166 0.000 1.049 456 V CA 1.809 64.288 62.300 0.299 0.000 1.024 456 V CB -0.440 31.515 31.823 0.221 0.000 0.648 456 V HN 0.178 nan 8.190 nan 0.000 0.447 457 K N 0.221 120.652 120.400 0.052 0.000 2.074 457 K HA -0.228 4.093 4.320 0.000 0.000 0.209 457 K C 2.537 179.138 176.600 0.002 0.000 1.048 457 K CA 1.833 58.120 56.287 0.001 0.000 0.926 457 K CB -0.361 32.122 32.500 -0.027 0.000 0.713 457 K HN 0.519 nan 8.250 nan 0.000 0.444 458 S N -0.172 115.507 115.700 -0.036 0.000 2.368 458 S HA -0.170 4.301 4.470 0.000 0.000 0.224 458 S C 1.919 176.450 174.600 -0.115 0.000 1.029 458 S CA 0.966 59.098 58.200 -0.114 0.000 0.988 458 S CB -0.365 62.715 63.200 -0.199 0.000 0.838 458 S HN 0.304 nan 8.310 nan 0.000 0.462 459 Y N 1.785 122.084 120.300 -0.003 0.000 2.165 459 Y HA 0.001 4.551 4.550 0.000 0.000 0.286 459 Y C 2.264 178.170 175.900 0.010 0.000 1.155 459 Y CA 1.484 59.589 58.100 0.008 0.000 1.164 459 Y CB -0.528 37.995 38.460 0.105 0.000 0.978 459 Y HN 0.251 nan 8.280 nan 0.000 0.513 460 L N -0.753 120.583 121.223 0.189 0.000 2.156 460 L HA -0.157 4.183 4.340 0.000 0.000 0.208 460 L C 2.183 179.099 176.870 0.077 0.000 1.095 460 L CA 1.327 56.252 54.840 0.143 0.000 0.770 460 L CB -0.484 41.639 42.059 0.106 0.000 0.914 460 L HN 0.145 nan 8.230 nan 0.000 0.439 461 D N 0.744 121.161 120.400 0.028 0.000 2.097 461 D HA -0.214 4.426 4.640 0.000 0.000 0.195 461 D C 2.244 178.522 176.300 -0.037 0.000 0.989 461 D CA 1.264 55.258 54.000 -0.010 0.000 0.827 461 D CB 0.038 40.819 40.800 -0.031 0.000 0.966 461 D HN 0.265 nan 8.370 nan 0.000 0.456 462 L N 0.707 121.891 121.223 -0.064 0.000 2.017 462 L HA -0.100 4.240 4.340 0.000 0.000 0.208 462 L C 2.409 179.213 176.870 -0.110 0.000 1.073 462 L CA 1.478 56.237 54.840 -0.134 0.000 0.745 462 L CB -0.326 41.592 42.059 -0.235 0.000 0.894 462 L HN 0.203 nan 8.230 nan 0.000 0.432 463 I N -3.143 117.400 120.570 -0.044 0.000 3.578 463 I HA 0.034 4.205 4.170 0.000 0.000 0.295 463 I C 0.117 176.194 176.117 -0.065 0.000 1.280 463 I CA 0.127 61.402 61.300 -0.042 0.000 1.347 463 I CB -0.288 37.728 38.000 0.027 0.000 1.051 463 I HN 0.278 nan 8.210 nan 0.000 0.460 464 E N 0.905 121.083 120.200 -0.037 0.000 2.257 464 E HA -0.295 4.055 4.350 0.000 0.000 0.217 464 E C -0.644 175.900 176.600 -0.094 0.000 1.248 464 E CA 0.266 56.635 56.400 -0.053 0.000 0.691 464 E CB -1.914 27.744 29.700 -0.071 0.000 1.185 464 E HN 0.715 nan 8.360 nan 0.000 0.377 465 Y N 1.086 121.317 120.300 -0.116 0.000 2.568 465 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 465 Y C 1.340 177.181 175.900 -0.098 0.000 1.245 465 Y CA 1.140 59.159 58.100 -0.134 0.000 1.667 465 Y CB -0.175 38.240 38.460 -0.075 0.000 1.568 465 Y HN 0.474 nan 8.280 nan 0.000 0.471 466 G N 3.929 112.606 108.800 -0.204 0.000 2.622 466 G HA2 -0.499 3.461 3.960 0.000 0.000 0.307 466 G HA3 -0.499 3.461 3.960 0.000 0.000 0.307 466 G C 0.911 175.811 174.900 -0.000 0.000 1.226 466 G CA 0.737 45.766 45.100 -0.119 0.000 0.997 466 G HN 0.770 nan 8.290 nan 0.000 0.551 467 N N 1.738 120.461 118.700 0.038 0.000 2.467 467 N HA 0.115 4.855 4.740 0.000 0.000 0.184 467 N C 0.934 176.466 175.510 0.037 0.000 1.106 467 N CA 1.446 54.516 53.050 0.034 0.000 0.892 467 N CB -0.160 38.343 38.487 0.027 0.000 0.969 467 N HN 0.997 nan 8.380 nan 0.000 0.454 468 E N -1.022 119.219 120.200 0.068 0.000 3.170 468 E HA -0.181 4.169 4.350 0.000 0.000 0.284 468 E C -1.014 175.573 176.600 -0.021 0.000 0.967 468 E CA 0.639 57.061 56.400 0.037 0.000 0.919 468 E CB -1.179 28.535 29.700 0.025 0.000 1.469 468 E HN 0.402 nan 8.360 nan 0.000 0.444 469 E N 0.544 120.737 120.200 -0.011 0.000 2.003 469 E HA 0.120 4.470 4.350 0.000 0.000 0.279 469 E C 0.899 177.448 176.600 -0.085 0.000 1.132 469 E CA 0.061 56.441 56.400 -0.033 0.000 0.888 469 E CB 0.228 29.930 29.700 0.003 0.000 1.056 469 E HN 0.474 nan 8.360 nan 0.000 0.399 470 I N -0.059 120.398 120.570 -0.189 0.000 3.927 470 I HA 0.101 4.271 4.170 0.000 0.000 0.332 470 I C 1.232 177.254 176.117 -0.159 0.000 1.485 470 I CA -0.190 60.873 61.300 -0.394 0.000 1.131 470 I CB 0.282 37.701 38.000 -0.968 0.000 1.092 470 I HN 0.072 nan 8.210 nan 0.000 0.410 471 S N 0.696 116.362 115.700 -0.057 0.000 2.436 471 S HA 0.064 4.534 4.470 0.000 0.000 0.228 471 S C 1.961 176.580 174.600 0.031 0.000 1.014 471 S CA 0.725 58.920 58.200 -0.008 0.000 0.950 471 S CB -0.688 62.507 63.200 -0.008 0.000 0.784 471 S HN 0.534 nan 8.310 nan 0.000 0.504 472 G N 2.105 110.935 108.800 0.050 0.000 2.480 472 G HA2 0.036 3.996 3.960 0.000 0.000 0.216 472 G HA3 0.036 3.996 3.960 0.000 0.000 0.216 472 G C 0.435 175.369 174.900 0.056 0.000 1.200 472 G CA 0.879 46.011 45.100 0.054 0.000 0.782 472 G HN 0.650 nan 8.290 nan 0.000 0.554 473 N N -3.078 115.674 118.700 0.087 0.000 3.243 473 N HA 0.285 5.025 4.740 0.000 0.000 0.280 473 N C 0.435 176.010 175.510 0.108 0.000 1.545 473 N CA -0.567 52.519 53.050 0.059 0.000 0.854 473 N CB 1.340 39.827 38.487 0.001 0.000 1.612 473 N HN 0.025 nan 8.380 nan 0.000 0.577 474 E N -0.110 120.121 120.200 0.051 0.000 2.072 474 E HA -0.056 4.294 4.350 0.000 0.000 0.191 474 E C -0.324 176.250 176.600 -0.044 0.000 0.985 474 E CA 1.124 57.571 56.400 0.078 0.000 0.801 474 E CB 0.044 29.769 29.700 0.041 0.000 0.750 474 E HN 0.348 nan 8.360 nan 0.000 0.452 475 N N 1.096 119.608 118.700 -0.315 0.000 3.052 475 N HA 0.014 4.755 4.740 0.000 0.000 0.302 475 N C 0.113 175.118 175.510 -0.841 0.000 1.332 475 N CA -0.048 52.416 53.050 -0.976 0.000 1.129 475 N CB -0.306 37.641 38.487 -0.899 0.000 1.436 475 N HN 0.358 nan 8.380 nan 0.000 0.536 476 Y N -1.233 118.941 120.300 -0.211 0.000 2.348 476 Y HA -0.231 4.319 4.550 0.000 0.000 0.285 476 Y C 1.624 177.490 175.900 -0.057 0.000 1.173 476 Y CA 0.649 58.709 58.100 -0.066 0.000 1.263 476 Y CB -0.868 37.620 38.460 0.047 0.000 0.974 476 Y HN 0.431 nan 8.280 nan 0.000 0.547 477 W N 0.841 121.938 121.300 -0.338 0.000 3.139 477 W HA 0.267 4.927 4.660 0.000 0.000 0.260 477 W C -0.458 176.038 176.519 -0.038 0.000 1.312 477 W CA -0.507 56.693 57.345 -0.242 0.000 1.606 477 W CB -0.657 28.497 29.460 -0.510 0.000 1.118 477 W HN -0.136 nan 8.180 nan 0.000 0.675 478 N N 2.610 121.024 118.700 -0.477 0.000 2.589 478 N HA 0.012 4.752 4.740 0.000 0.000 0.232 478 N C -0.303 175.162 175.510 -0.077 0.000 1.015 478 N CA -0.304 52.598 53.050 -0.248 0.000 0.931 478 N CB 0.283 38.502 38.487 -0.445 0.000 1.150 478 N HN -0.037 nan 8.380 nan 0.000 0.512 479 E N -0.140 120.091 120.200 0.052 0.000 2.238 479 E HA -0.248 4.102 4.350 0.000 0.000 0.219 479 E C -0.474 176.151 176.600 0.042 0.000 1.275 479 E CA 0.680 57.127 56.400 0.078 0.000 0.714 479 E CB -1.256 28.488 29.700 0.072 0.000 1.154 479 E HN 0.518 nan 8.360 nan 0.000 0.363 480 S N -1.221 114.506 115.700 0.046 0.000 3.728 480 S HA 0.438 4.908 4.470 0.000 0.000 0.253 480 S C 1.407 176.053 174.600 0.077 0.000 1.032 480 S CA 0.327 58.550 58.200 0.040 0.000 1.323 480 S CB 0.756 63.956 63.200 0.001 0.000 1.223 480 S HN 0.205 nan 8.310 nan 0.000 0.728 481 S N 0.647 116.400 115.700 0.088 0.000 2.414 481 S HA 0.133 4.603 4.470 0.000 0.000 0.227 481 S C 0.628 175.282 174.600 0.089 0.000 1.022 481 S CA 0.247 58.493 58.200 0.077 0.000 0.958 481 S CB -0.646 62.590 63.200 0.061 0.000 0.797 481 S HN 0.496 nan 8.310 nan 0.000 0.493 482 L N 2.611 123.911 121.223 0.128 0.000 2.313 482 L HA 0.468 4.808 4.340 0.000 0.000 0.282 482 L C -0.620 176.354 176.870 0.172 0.000 1.092 482 L CA 0.242 55.161 54.840 0.132 0.000 0.831 482 L CB 0.407 42.546 42.059 0.133 0.000 1.159 482 L HN 0.116 nan 8.230 nan 0.000 0.442 483 K N 6.164 126.661 120.400 0.161 0.000 2.464 483 K HA 0.639 4.959 4.320 0.000 0.000 0.253 483 K C -1.409 175.261 176.600 0.116 0.000 0.933 483 K CA -0.648 55.736 56.287 0.162 0.000 0.801 483 K CB 2.711 35.261 32.500 0.083 0.000 1.271 483 K HN 0.597 nan 8.250 nan 0.000 0.430 484 I N 0.889 121.531 120.570 0.120 0.000 2.802 484 I HA 0.315 4.485 4.170 0.000 0.000 0.298 484 I C -0.824 175.337 176.117 0.073 0.000 1.176 484 I CA -0.455 60.807 61.300 -0.063 0.000 1.025 484 I CB 2.240 40.016 38.000 -0.374 0.000 1.243 484 I HN 0.836 nan 8.210 nan 0.000 0.424 485 S N 4.981 120.655 115.700 -0.044 0.000 2.616 485 S HA 0.558 5.028 4.470 0.000 0.000 0.277 485 S C 1.026 175.720 174.600 0.157 0.000 1.234 485 S CA -0.011 58.240 58.200 0.085 0.000 1.028 485 S CB 1.782 64.972 63.200 -0.018 0.000 0.988 485 S HN 0.850 nan 8.310 nan 0.000 0.522 486 A N 2.049 125.091 122.820 0.369 0.000 1.948 486 A HA -0.095 4.226 4.320 0.000 0.000 0.220 486 A C 1.935 179.582 177.584 0.105 0.000 1.177 486 A CA 1.680 53.953 52.037 0.393 0.000 0.636 486 A CB -1.033 18.204 19.000 0.395 0.000 0.815 486 A HN 0.998 nan 8.150 nan 0.000 0.449 487 I N -0.755 119.824 120.570 0.014 0.000 2.315 487 I HA -0.220 3.950 4.170 0.000 0.000 0.248 487 I C 2.222 178.223 176.117 -0.194 0.000 1.117 487 I CA 1.760 63.024 61.300 -0.060 0.000 1.404 487 I CB -0.185 37.771 38.000 -0.074 0.000 1.071 487 I HN 0.442 nan 8.210 nan 0.000 0.419 488 E N 0.149 120.119 120.200 -0.383 0.000 2.106 488 E HA -0.229 4.121 4.350 0.000 0.000 0.192 488 E C 2.156 178.508 176.600 -0.413 0.000 0.984 488 E CA 0.875 56.948 56.400 -0.545 0.000 0.806 488 E CB -0.055 29.203 29.700 -0.736 0.000 0.750 488 E HN 0.550 nan 8.360 nan 0.000 0.458 489 Q N 0.319 119.907 119.800 -0.353 0.000 2.112 489 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 489 Q C 2.409 178.287 176.000 -0.203 0.000 0.987 489 Q CA 1.259 56.869 55.803 -0.322 0.000 0.858 489 Q CB -0.256 28.280 28.738 -0.336 0.000 0.905 489 Q HN 0.241 nan 8.270 nan 0.000 0.420 490 V N 1.857 121.689 119.914 -0.138 0.000 2.379 490 V HA -0.211 3.909 4.120 0.000 0.000 0.245 490 V C 1.838 177.796 176.094 -0.226 0.000 1.044 490 V CA 1.593 63.835 62.300 -0.096 0.000 1.036 490 V CB -0.559 31.293 31.823 0.048 0.000 0.664 490 V HN 0.318 nan 8.190 nan 0.000 0.453 491 N N 0.166 118.731 118.700 -0.225 0.000 2.149 491 N HA -0.128 4.612 4.740 0.000 0.000 0.188 491 N C 1.552 176.883 175.510 -0.298 0.000 1.019 491 N CA 1.224 54.103 53.050 -0.284 0.000 0.857 491 N CB -0.393 37.959 38.487 -0.226 0.000 0.997 491 N HN 0.295 nan 8.380 nan 0.000 0.426 492 L N 0.546 121.611 121.223 -0.264 0.000 2.072 492 L HA 0.034 4.374 4.340 0.000 0.000 0.205 492 L C 2.199 179.025 176.870 -0.073 0.000 1.079 492 L CA 0.827 55.551 54.840 -0.192 0.000 0.752 492 L CB -0.687 41.184 42.059 -0.314 0.000 0.906 492 L HN 0.100 nan 8.230 nan 0.000 0.436 493 L N -0.479 120.698 121.223 -0.076 0.000 2.012 493 L HA -0.274 4.066 4.340 0.000 0.000 0.210 493 L C 2.647 179.303 176.870 -0.356 0.000 1.073 493 L CA 1.567 56.377 54.840 -0.049 0.000 0.748 493 L CB -0.592 41.512 42.059 0.076 0.000 0.891 493 L HN 0.290 nan 8.230 nan 0.000 0.431 494 K N 0.034 119.965 120.400 -0.782 0.000 2.026 494 K HA -0.209 4.111 4.320 0.000 0.000 0.208 494 K C 1.933 178.223 176.600 -0.517 0.000 1.048 494 K CA 1.692 57.281 56.287 -1.162 0.000 0.929 494 K CB -0.059 31.744 32.500 -1.162 0.000 0.713 494 K HN 0.289 nan 8.250 nan 0.000 0.439 495 N N 0.997 119.497 118.700 -0.334 0.000 2.166 495 N HA -0.184 4.556 4.740 0.000 0.000 0.186 495 N C 1.754 177.218 175.510 -0.078 0.000 1.019 495 N CA 1.406 54.354 53.050 -0.171 0.000 0.856 495 N CB -0.219 38.194 38.487 -0.124 0.000 0.993 495 N HN 0.371 nan 8.380 nan 0.000 0.426 496 M N 0.814 120.393 119.600 -0.036 0.000 2.067 496 M HA -0.191 4.289 4.480 0.000 0.000 0.260 496 M C 1.970 178.224 176.300 -0.077 0.000 1.069 496 M CA 1.711 57.046 55.300 0.058 0.000 1.117 496 M CB -0.008 32.667 32.600 0.126 0.000 1.334 496 M HN -0.168 nan 8.290 nan 0.000 0.407 497 K N 0.477 120.767 120.400 -0.183 0.000 2.148 497 K HA -0.102 4.218 4.320 0.000 0.000 0.204 497 K C 1.436 177.769 176.600 -0.445 0.000 1.050 497 K CA 1.497 57.605 56.287 -0.298 0.000 0.942 497 K CB -0.102 32.245 32.500 -0.255 0.000 0.724 497 K HN 0.548 nan 8.250 nan 0.000 0.446 498 Q N 0.058 119.686 119.800 -0.286 0.000 2.291 498 Q HA 0.028 4.368 4.340 0.000 0.000 0.211 498 Q C -0.758 175.172 176.000 -0.116 0.000 0.925 498 Q CA -0.059 55.619 55.803 -0.209 0.000 0.949 498 Q CB 0.100 28.770 28.738 -0.112 0.000 1.015 498 Q HN 0.358 nan 8.270 nan 0.000 0.477 499 H N -0.447 118.627 119.070 0.008 0.000 2.655 499 H HA -0.170 4.386 4.556 0.000 0.000 0.313 499 H C 0.131 175.477 175.328 0.029 0.000 1.141 499 H CA 0.598 56.663 56.048 0.028 0.000 1.138 499 H CB -1.604 28.168 29.762 0.016 0.000 1.446 499 H HN 0.438 nan 8.280 nan 0.000 0.415 500 N N -0.162 118.601 118.700 0.105 0.000 2.299 500 N HA 0.090 4.830 4.740 0.000 0.000 0.187 500 N C 0.830 176.423 175.510 0.138 0.000 1.099 500 N CA 0.137 53.240 53.050 0.089 0.000 0.867 500 N CB 0.536 39.036 38.487 0.022 0.000 0.974 500 N HN 0.413 nan 8.380 nan 0.000 0.477 501 M N 0.577 120.265 119.600 0.147 0.000 2.249 501 M HA 0.137 4.617 4.480 0.000 0.000 0.351 501 M C 0.016 176.414 176.300 0.163 0.000 1.180 501 M CA -0.437 54.921 55.300 0.098 0.000 1.127 501 M CB 0.806 33.506 32.600 0.166 0.000 1.546 501 M HN -0.043 nan 8.290 nan 0.000 0.461 502 H N 2.192 121.105 119.070 -0.261 0.000 2.930 502 H HA 0.250 4.806 4.556 0.000 0.000 0.307 502 H C -1.087 174.124 175.328 -0.194 0.000 1.247 502 H CA -0.049 55.885 56.048 -0.189 0.000 1.181 502 H CB -1.293 28.365 29.762 -0.173 0.000 1.390 502 H HN 0.260 nan 8.280 nan 0.000 0.549 503 F N 0.290 120.356 119.950 0.193 0.000 2.425 503 F HA 0.212 4.739 4.527 0.000 0.000 0.331 503 F C 0.882 176.716 175.800 0.058 0.000 1.085 503 F CA -1.354 56.719 58.000 0.122 0.000 1.028 503 F CB 0.853 39.909 39.000 0.093 0.000 1.177 503 F HN 0.018 nan 8.300 nan 0.000 0.487 504 D N 1.494 122.029 120.400 0.226 0.000 2.455 504 D HA -0.031 4.609 4.640 0.000 0.000 0.241 504 D C 0.912 177.212 176.300 -0.001 0.000 1.138 504 D CA 0.438 54.475 54.000 0.061 0.000 0.877 504 D CB 0.559 41.369 40.800 0.017 0.000 1.187 504 D HN 0.622 nan 8.370 nan 0.000 0.451 505 N N 1.349 120.000 118.700 -0.082 0.000 2.149 505 N HA -0.177 4.563 4.740 0.000 0.000 0.188 505 N C 1.256 176.720 175.510 -0.077 0.000 1.019 505 N CA 0.939 53.912 53.050 -0.128 0.000 0.857 505 N CB 0.241 38.556 38.487 -0.287 0.000 0.997 505 N HN 0.323 nan 8.380 nan 0.000 0.426 506 K N 0.579 120.910 120.400 -0.114 0.000 2.228 506 K HA 0.070 4.390 4.320 0.000 0.000 0.202 506 K C 2.136 178.559 176.600 -0.295 0.000 1.051 506 K CA 0.695 56.892 56.287 -0.150 0.000 0.960 506 K CB 0.041 32.467 32.500 -0.123 0.000 0.743 506 K HN 0.131 nan 8.250 nan 0.000 0.458 507 A N 1.994 124.592 122.820 -0.370 0.000 1.858 507 A HA -0.157 4.163 4.320 0.000 0.000 0.216 507 A C 2.157 179.452 177.584 -0.482 0.000 1.190 507 A CA 1.312 52.919 52.037 -0.718 0.000 0.617 507 A CB -0.639 18.087 19.000 -0.457 0.000 0.827 507 A HN 0.149 nan 8.150 nan 0.000 0.443 508 I N -0.609 119.839 120.570 -0.203 0.000 2.208 508 I HA -0.284 3.886 4.170 0.000 0.000 0.245 508 I C 2.574 178.646 176.117 -0.074 0.000 1.097 508 I CA 1.877 63.127 61.300 -0.084 0.000 1.363 508 I CB -0.314 37.738 38.000 0.087 0.000 1.051 508 I HN 0.564 nan 8.210 nan 0.000 0.413 509 E N 1.159 121.316 120.200 -0.072 0.000 2.051 509 E HA -0.258 4.092 4.350 0.000 0.000 0.192 509 E C 2.252 178.796 176.600 -0.095 0.000 0.991 509 E CA 1.228 57.596 56.400 -0.053 0.000 0.799 509 E CB 0.108 29.780 29.700 -0.046 0.000 0.748 509 E HN 0.229 nan 8.360 nan 0.000 0.449 510 K N 0.243 120.535 120.400 -0.179 0.000 2.002 510 K HA -0.128 4.192 4.320 0.000 0.000 0.209 510 K C 2.194 178.742 176.600 -0.088 0.000 1.048 510 K CA 1.322 57.519 56.287 -0.150 0.000 0.930 510 K CB -0.381 31.955 32.500 -0.273 0.000 0.714 510 K HN 0.116 nan 8.250 nan 0.000 0.438 511 V N 1.567 121.411 119.914 -0.117 0.000 2.332 511 V HA -0.255 3.865 4.120 0.000 0.000 0.248 511 V C 2.477 178.509 176.094 -0.104 0.000 1.055 511 V CA 2.172 64.421 62.300 -0.085 0.000 1.038 511 V CB -0.501 31.240 31.823 -0.136 0.000 0.651 511 V HN 0.483 nan 8.190 nan 0.000 0.450 512 E N 0.660 120.814 120.200 -0.077 0.000 2.051 512 E HA -0.270 4.080 4.350 0.000 0.000 0.192 512 E C 2.002 178.556 176.600 -0.076 0.000 0.991 512 E CA 1.915 58.287 56.400 -0.047 0.000 0.799 512 E CB -0.315 29.412 29.700 0.045 0.000 0.748 512 E HN 0.760 nan 8.360 nan 0.000 0.449 513 N N 0.160 118.822 118.700 -0.062 0.000 2.091 513 N HA -0.215 4.525 4.740 0.000 0.000 0.193 513 N C 2.043 177.496 175.510 -0.095 0.000 1.021 513 N CA 1.610 54.620 53.050 -0.068 0.000 0.862 513 N CB -0.193 38.262 38.487 -0.054 0.000 1.018 513 N HN 0.247 nan 8.380 nan 0.000 0.429 514 S N 1.062 116.701 115.700 -0.101 0.000 2.428 514 S HA -0.095 4.375 4.470 0.000 0.000 0.230 514 S C 1.660 176.163 174.600 -0.161 0.000 1.014 514 S CA 0.755 58.879 58.200 -0.127 0.000 0.957 514 S CB -0.317 62.815 63.200 -0.113 0.000 0.784 514 S HN 0.379 nan 8.310 nan 0.000 0.499 515 M N 0.854 120.352 119.600 -0.171 0.000 2.475 515 M HA 0.357 4.837 4.480 0.000 0.000 0.261 515 M C -0.358 175.809 176.300 -0.223 0.000 1.177 515 M CA -0.174 55.005 55.300 -0.202 0.000 0.979 515 M CB -0.083 32.377 32.600 -0.234 0.000 1.482 515 M HN -0.151 nan 8.290 nan 0.000 0.484 516 T N 1.996 116.442 114.554 -0.180 0.000 2.779 516 T HA 0.348 4.698 4.350 0.000 0.000 0.296 516 T C 1.091 175.697 174.700 -0.156 0.000 0.938 516 T CA -0.094 61.907 62.100 -0.166 0.000 1.119 516 T CB 1.010 69.818 68.868 -0.100 0.000 0.891 516 T HN 0.392 nan 8.240 nan 0.000 0.526 517 L N 1.720 122.822 121.223 -0.201 0.000 2.316 517 L HA 0.389 4.729 4.340 0.000 0.000 0.207 517 L C 0.826 177.689 176.870 -0.012 0.000 1.070 517 L CA 0.399 55.143 54.840 -0.160 0.000 0.820 517 L CB 0.072 41.924 42.059 -0.344 0.000 0.992 517 L HN 0.277 nan 8.230 nan 0.000 0.466 518 K N 0.364 120.809 120.400 0.075 0.000 2.501 518 K HA 0.433 4.753 4.320 0.000 0.000 0.252 518 K C -1.461 175.165 176.600 0.043 0.000 0.934 518 K CA -0.394 55.969 56.287 0.127 0.000 0.797 518 K CB 1.935 34.616 32.500 0.303 0.000 1.270 518 K HN -0.218 nan 8.250 nan 0.000 0.431 519 Q N 2.733 122.498 119.800 -0.058 0.000 2.337 519 Q HA 0.423 4.763 4.340 0.000 0.000 0.264 519 Q C -1.285 174.599 176.000 -0.193 0.000 1.007 519 Q CA -0.282 55.457 55.803 -0.107 0.000 0.727 519 Q CB 0.904 29.608 28.738 -0.056 0.000 1.256 519 Q HN 0.464 nan 8.270 nan 0.000 0.467 520 K N 2.012 122.198 120.400 -0.357 0.000 2.280 520 K HA 0.353 4.674 4.320 0.000 0.000 0.234 520 K C -0.122 176.351 176.600 -0.213 0.000 1.028 520 K CA -0.876 55.194 56.287 -0.360 0.000 0.882 520 K CB 0.984 33.076 32.500 -0.679 0.000 1.194 520 K HN 0.483 nan 8.250 nan 0.000 0.458 521 D N 0.348 120.666 120.400 -0.137 0.000 2.104 521 D HA -0.136 4.504 4.640 0.000 0.000 0.194 521 D C 1.467 177.749 176.300 -0.030 0.000 0.994 521 D CA 1.702 55.666 54.000 -0.061 0.000 0.830 521 D CB -0.128 40.652 40.800 -0.033 0.000 0.959 521 D HN 0.413 nan 8.370 nan 0.000 0.452 522 T N -1.190 113.348 114.554 -0.026 0.000 3.081 522 T HA 0.093 4.443 4.350 0.000 0.000 0.250 522 T C -0.548 174.292 174.700 0.234 0.000 1.100 522 T CA -0.101 62.059 62.100 0.099 0.000 1.038 522 T CB -0.023 68.934 68.868 0.149 0.000 0.962 522 T HN 0.293 nan 8.240 nan 0.000 0.516 523 Y N -1.477 118.851 120.300 0.047 0.000 2.662 523 Y HA 0.624 5.174 4.550 0.000 0.000 0.334 523 Y C -1.292 174.662 175.900 0.089 0.000 1.185 523 Y CA -1.753 56.390 58.100 0.072 0.000 1.074 523 Y CB 0.984 39.483 38.460 0.066 0.000 1.330 523 Y HN -0.381 nan 8.280 nan 0.000 0.458 524 K N 2.351 122.922 120.400 0.286 0.000 2.323 524 K HA 0.399 4.719 4.320 0.000 0.000 0.259 524 K C -2.281 174.553 176.600 0.390 0.000 0.947 524 K CA -0.869 55.556 56.287 0.230 0.000 0.819 524 K CB 1.515 34.105 32.500 0.150 0.000 1.109 524 K HN 0.821 nan 8.250 nan 0.000 0.429 525 Y N 4.273 124.694 120.300 0.202 0.000 2.328 525 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 525 Y C -1.524 174.391 175.900 0.025 0.000 0.958 525 Y CA -0.863 57.350 58.100 0.187 0.000 1.167 525 Y CB 0.987 39.634 38.460 0.312 0.000 1.151 525 Y HN 0.177 nan 8.280 nan 0.000 0.470 526 V N 5.586 125.328 119.914 -0.288 0.000 2.555 526 V HA 0.973 5.093 4.120 0.000 0.000 0.302 526 V C 0.078 175.809 176.094 -0.605 0.000 1.038 526 V CA -0.224 61.729 62.300 -0.578 0.000 0.887 526 V CB 1.452 32.689 31.823 -0.977 0.000 0.991 526 V HN 1.021 nan 8.190 nan 0.000 0.434 527 G N 2.815 111.329 108.800 -0.475 0.000 2.601 527 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 527 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 527 G C -2.018 172.766 174.900 -0.194 0.000 1.456 527 G CA -0.767 44.060 45.100 -0.456 0.000 0.804 527 G HN 0.621 nan 8.290 nan 0.000 0.499 528 K N 0.357 120.622 120.400 -0.226 0.000 2.482 528 K HA 0.716 5.036 4.320 0.000 0.000 0.251 528 K C 0.329 177.065 176.600 0.227 0.000 0.936 528 K CA -0.425 55.858 56.287 -0.006 0.000 0.791 528 K CB 1.544 33.964 32.500 -0.135 0.000 1.213 528 K HN 0.830 nan 8.250 nan 0.000 0.428 529 T N -0.264 114.502 114.554 0.353 0.000 2.847 529 T HA 0.815 5.165 4.350 0.000 0.000 0.279 529 T C 0.290 175.172 174.700 0.302 0.000 0.984 529 T CA -0.723 61.622 62.100 0.409 0.000 0.988 529 T CB 1.534 70.562 68.868 0.266 0.000 1.040 529 T HN 0.589 nan 8.240 nan 0.000 0.528 530 G N 0.122 109.144 108.800 0.370 0.000 2.753 530 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 530 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 530 G C -1.143 173.958 174.900 0.336 0.000 1.437 530 G CA -0.738 44.598 45.100 0.393 0.000 1.094 530 G HN 0.821 nan 8.290 nan 0.000 0.540 531 T N 0.330 115.050 114.554 0.278 0.000 2.861 531 T HA 0.800 5.150 4.350 0.000 0.000 0.287 531 T C 0.090 174.921 174.700 0.219 0.000 1.003 531 T CA -0.389 61.835 62.100 0.207 0.000 0.977 531 T CB 2.049 71.025 68.868 0.180 0.000 0.996 531 T HN 1.010 nan 8.240 nan 0.000 0.448 532 G N 1.519 110.422 108.800 0.171 0.000 2.620 532 G HA2 0.733 4.693 3.960 0.000 0.000 0.301 532 G HA3 0.733 4.693 3.960 0.000 0.000 0.301 532 G C -1.253 173.718 174.900 0.118 0.000 1.347 532 G CA -0.663 44.533 45.100 0.160 0.000 0.971 532 G HN 0.742 nan 8.290 nan 0.000 0.488 533 I N 1.292 121.928 120.570 0.110 0.000 2.404 533 I HA 0.556 4.726 4.170 0.000 0.000 0.293 533 I C -0.401 175.751 176.117 0.059 0.000 0.992 533 I CA -1.089 60.265 61.300 0.090 0.000 1.149 533 I CB 1.935 39.997 38.000 0.103 0.000 1.315 533 I HN 0.323 nan 8.210 nan 0.000 0.446 534 V N 5.863 125.801 119.914 0.040 0.000 2.808 534 V HA 0.440 4.560 4.120 0.000 0.000 0.308 534 V C 0.133 176.209 176.094 -0.029 0.000 1.099 534 V CA -0.451 61.851 62.300 0.003 0.000 0.920 534 V CB 1.713 33.554 31.823 0.031 0.000 1.014 534 V HN 0.999 nan 8.190 nan 0.000 0.425 535 N N 4.927 123.553 118.700 -0.124 0.000 2.740 535 N HA -0.201 4.539 4.740 0.000 0.000 0.248 535 N C 0.225 175.667 175.510 -0.113 0.000 1.062 535 N CA 0.967 53.911 53.050 -0.177 0.000 0.704 535 N CB -0.753 37.705 38.487 -0.049 0.000 0.968 535 N HN 1.218 nan 8.380 nan 0.000 0.547 536 H N -3.585 115.513 119.070 0.047 0.000 3.179 536 H HA -0.168 4.388 4.556 0.000 0.000 0.250 536 H C -0.221 175.138 175.328 0.051 0.000 1.142 536 H CA 1.722 57.798 56.048 0.047 0.000 1.165 536 H CB -1.511 28.274 29.762 0.038 0.000 1.253 536 H HN 0.564 nan 8.280 nan 0.000 0.325 537 K N 0.834 121.305 120.400 0.118 0.000 2.318 537 K HA 0.354 4.674 4.320 0.000 0.000 0.249 537 K C 0.120 176.773 176.600 0.090 0.000 0.942 537 K CA -0.634 55.713 56.287 0.101 0.000 0.808 537 K CB 2.050 34.599 32.500 0.083 0.000 1.189 537 K HN 0.090 nan 8.250 nan 0.000 0.428 538 E N 1.263 121.519 120.200 0.093 0.000 2.238 538 E HA 0.065 4.415 4.350 0.000 0.000 0.264 538 E C -0.118 176.526 176.600 0.074 0.000 1.136 538 E CA -0.059 56.393 56.400 0.087 0.000 0.929 538 E CB 0.573 30.327 29.700 0.091 0.000 1.010 538 E HN 0.656 nan 8.360 nan 0.000 0.440 539 A N 4.442 127.293 122.820 0.051 0.000 2.600 539 A HA 0.101 4.421 4.320 0.000 0.000 0.252 539 A C 0.208 177.765 177.584 -0.045 0.000 1.200 539 A CA -0.343 51.712 52.037 0.030 0.000 0.981 539 A CB 0.528 19.556 19.000 0.047 0.000 1.207 539 A HN 0.439 nan 8.150 nan 0.000 0.577 540 N N 0.332 118.992 118.700 -0.066 0.000 2.533 540 N HA 0.454 5.194 4.740 0.000 0.000 0.289 540 N C -0.869 174.524 175.510 -0.195 0.000 1.103 540 N CA 0.313 53.270 53.050 -0.156 0.000 0.877 540 N CB 1.622 40.130 38.487 0.036 0.000 1.419 540 N HN 0.179 nan 8.380 nan 0.000 0.517 541 G N 1.958 110.469 108.800 -0.482 0.000 2.544 541 G HA2 0.602 4.562 3.960 0.000 0.000 0.313 541 G HA3 0.602 4.562 3.960 0.000 0.000 0.313 541 G C -1.465 173.239 174.900 -0.326 0.000 1.316 541 G CA -0.482 44.437 45.100 -0.301 0.000 0.944 541 G HN 0.415 nan 8.290 nan 0.000 0.489 542 W N 1.347 122.712 121.300 0.107 0.000 2.702 542 W HA 0.658 5.318 4.660 0.000 0.000 0.331 542 W C -1.213 175.494 176.519 0.314 0.000 1.049 542 W CA -0.989 56.492 57.345 0.227 0.000 1.230 542 W CB 2.799 32.410 29.460 0.251 0.000 1.408 542 W HN 0.391 nan 8.180 nan 0.000 0.492 543 F N 4.892 125.135 119.950 0.489 0.000 2.579 543 F HA 0.600 5.127 4.527 0.000 0.000 0.325 543 F C -0.992 175.074 175.800 0.443 0.000 1.162 543 F CA -1.333 56.904 58.000 0.395 0.000 0.946 543 F CB 0.684 39.887 39.000 0.338 0.000 1.211 543 F HN 0.116 nan 8.300 nan 0.000 0.447 544 V N 3.553 123.288 119.914 -0.299 0.000 2.769 544 V HA 1.116 5.236 4.120 0.000 0.000 0.312 544 V C -0.313 175.221 176.094 -0.933 0.000 1.061 544 V CA 0.120 62.135 62.300 -0.475 0.000 0.931 544 V CB 1.070 32.738 31.823 -0.259 0.000 1.010 544 V HN 1.313 nan 8.190 nan 0.000 0.433 545 G N 2.311 110.363 108.800 -1.247 0.000 2.399 545 G HA2 0.568 4.528 3.960 0.000 0.000 0.256 545 G HA3 0.568 4.528 3.960 0.000 0.000 0.256 545 G C -1.577 172.716 174.900 -1.012 0.000 1.236 545 G CA 0.047 44.484 45.100 -1.106 0.000 0.914 545 G HN 2.192 nan 8.290 nan 0.000 0.482 546 Y N -2.566 117.467 120.300 -0.445 0.000 2.641 546 Y HA 0.718 5.269 4.550 0.000 0.000 0.333 546 Y C -1.046 175.038 175.900 0.307 0.000 1.174 546 Y CA -1.544 56.531 58.100 -0.043 0.000 1.057 546 Y CB 1.229 39.516 38.460 -0.288 0.000 1.322 546 Y HN 0.588 nan 8.280 nan 0.000 0.457 547 V N 2.005 122.236 119.914 0.527 0.000 2.417 547 V HA 0.432 4.552 4.120 0.000 0.000 0.291 547 V C -0.626 175.678 176.094 0.350 0.000 1.024 547 V CA -0.662 61.893 62.300 0.424 0.000 0.861 547 V CB 1.478 33.457 31.823 0.260 0.000 0.985 547 V HN 0.823 nan 8.190 nan 0.000 0.436 548 E N 3.535 123.929 120.200 0.324 0.000 2.155 548 E HA 0.531 4.881 4.350 0.000 0.000 0.264 548 E C -0.163 176.576 176.600 0.231 0.000 0.886 548 E CA -0.417 56.111 56.400 0.214 0.000 0.752 548 E CB 1.614 31.433 29.700 0.198 0.000 1.133 548 E HN 0.863 nan 8.360 nan 0.000 0.414 549 T N 1.207 115.886 114.554 0.209 0.000 2.892 549 T HA 0.329 4.679 4.350 0.000 0.000 0.280 549 T C 1.027 175.803 174.700 0.128 0.000 1.004 549 T CA -0.684 61.538 62.100 0.204 0.000 0.950 549 T CB 1.035 70.043 68.868 0.233 0.000 1.309 549 T HN 0.388 nan 8.240 nan 0.000 0.592 550 K N 0.603 121.069 120.400 0.110 0.000 2.439 550 K HA -0.012 4.308 4.320 0.000 0.000 0.197 550 K C 0.554 177.185 176.600 0.051 0.000 1.041 550 K CA 1.345 57.675 56.287 0.072 0.000 0.970 550 K CB -0.067 32.471 32.500 0.063 0.000 0.773 550 K HN 0.774 nan 8.250 nan 0.000 0.479 551 D N -1.794 118.638 120.400 0.053 0.000 2.516 551 D HA 0.073 4.713 4.640 0.000 0.000 0.241 551 D C -0.035 176.256 176.300 -0.016 0.000 1.246 551 D CA -0.275 53.739 54.000 0.023 0.000 0.808 551 D CB 0.108 40.926 40.800 0.029 0.000 1.147 551 D HN -0.154 nan 8.370 nan 0.000 0.527 552 N N -1.095 117.587 118.700 -0.029 0.000 3.020 552 N HA 0.531 5.271 4.740 0.000 0.000 0.248 552 N C -1.842 173.543 175.510 -0.209 0.000 1.480 552 N CA -0.144 52.796 53.050 -0.182 0.000 0.874 552 N CB 1.901 40.188 38.487 -0.334 0.000 1.433 552 N HN -0.103 nan 8.380 nan 0.000 0.530 553 T N 1.185 115.486 114.554 -0.422 0.000 2.971 553 T HA 0.452 4.803 4.350 0.000 0.000 0.304 553 T C -1.503 172.853 174.700 -0.572 0.000 1.038 553 T CA -0.284 61.581 62.100 -0.390 0.000 1.007 553 T CB 0.612 69.204 68.868 -0.459 0.000 1.055 553 T HN 0.301 nan 8.240 nan 0.000 0.451 554 Y N 1.965 122.165 120.300 -0.167 0.000 2.388 554 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 554 Y C -0.470 175.471 175.900 0.068 0.000 0.963 554 Y CA -1.149 56.955 58.100 0.007 0.000 1.240 554 Y CB 0.700 39.215 38.460 0.091 0.000 1.118 554 Y HN 0.584 nan 8.280 nan 0.000 0.484 555 Y N 4.006 124.494 120.300 0.313 0.000 2.320 555 Y HA 0.545 5.095 4.550 0.000 0.000 0.324 555 Y C -0.162 175.894 175.900 0.260 0.000 1.190 555 Y CA -1.177 57.061 58.100 0.231 0.000 1.215 555 Y CB 0.887 39.400 38.460 0.089 0.000 1.221 555 Y HN 0.495 nan 8.280 nan 0.000 0.486 556 F N -0.565 119.538 119.950 0.256 0.000 2.645 556 F HA 0.966 5.493 4.527 0.000 0.000 0.310 556 F C -1.386 174.434 175.800 0.032 0.000 1.102 556 F CA -1.833 56.196 58.000 0.049 0.000 0.952 556 F CB 1.338 40.368 39.000 0.049 0.000 1.326 556 F HN 0.515 nan 8.300 nan 0.000 0.456 557 A N 1.152 124.079 122.820 0.179 0.000 2.427 557 A HA 0.731 5.051 4.320 0.000 0.000 0.298 557 A C -1.286 176.555 177.584 0.428 0.000 1.036 557 A CA -0.689 51.522 52.037 0.290 0.000 0.701 557 A CB 1.412 20.547 19.000 0.226 0.000 1.250 557 A HN 0.828 nan 8.150 nan 0.000 0.412 558 T N 2.790 117.720 114.554 0.626 0.000 2.779 558 T HA 0.505 4.855 4.350 0.000 0.000 0.280 558 T C -0.708 174.310 174.700 0.530 0.000 0.987 558 T CA -0.147 62.342 62.100 0.648 0.000 0.966 558 T CB 0.526 69.801 68.868 0.679 0.000 0.933 558 T HN 0.652 nan 8.240 nan 0.000 0.442 559 H N 3.547 122.759 119.070 0.237 0.000 2.538 559 H HA 0.600 5.156 4.556 0.000 0.000 0.353 559 H C -1.460 173.775 175.328 -0.155 0.000 1.109 559 H CA -0.780 55.144 56.048 -0.207 0.000 1.192 559 H CB 1.083 30.464 29.762 -0.634 0.000 1.555 559 H HN 0.451 nan 8.280 nan 0.000 0.518 560 L N 4.345 124.874 121.223 -1.156 0.000 2.365 560 L HA 0.442 4.782 4.340 0.000 0.000 0.273 560 L C -0.399 175.922 176.870 -0.915 0.000 1.000 560 L CA -0.771 53.591 54.840 -0.797 0.000 0.819 560 L CB 2.237 43.825 42.059 -0.785 0.000 1.284 560 L HN 0.455 nan 8.230 nan 0.000 0.418 561 K N 1.872 122.071 120.400 -0.335 0.000 2.443 561 K HA 0.853 5.173 4.320 0.000 0.000 0.252 561 K C -0.856 175.831 176.600 0.145 0.000 0.933 561 K CA -0.382 55.822 56.287 -0.138 0.000 0.792 561 K CB 2.321 34.749 32.500 -0.120 0.000 1.185 561 K HN 0.783 nan 8.250 nan 0.000 0.425 562 G N 1.632 110.527 108.800 0.157 0.000 2.495 562 G HA2 0.076 4.036 3.960 0.000 0.000 0.294 562 G HA3 0.076 4.036 3.960 0.000 0.000 0.294 562 G C -0.563 174.400 174.900 0.105 0.000 1.397 562 G CA -0.563 44.649 45.100 0.187 0.000 0.790 562 G HN 0.617 nan 8.290 nan 0.000 0.486 563 E N -0.973 119.258 120.200 0.052 0.000 2.274 563 E HA 0.034 4.384 4.350 0.000 0.000 0.194 563 E C -0.217 176.416 176.600 0.056 0.000 0.996 563 E CA 0.970 57.394 56.400 0.041 0.000 0.840 563 E CB 0.279 29.987 29.700 0.014 0.000 0.772 563 E HN 0.357 nan 8.360 nan 0.000 0.491 564 D N -2.100 118.344 120.400 0.074 0.000 2.755 564 D HA 0.091 4.731 4.640 0.000 0.000 0.277 564 D C -0.892 175.497 176.300 0.149 0.000 1.261 564 D CA -0.407 53.646 54.000 0.089 0.000 0.759 564 D CB 0.309 41.143 40.800 0.058 0.000 1.279 564 D HN -0.078 nan 8.370 nan 0.000 0.420 565 N N -0.794 117.993 118.700 0.146 0.000 2.778 565 N HA -0.202 4.539 4.740 0.000 0.000 0.249 565 N C -0.539 175.138 175.510 0.278 0.000 1.069 565 N CA 1.104 54.270 53.050 0.193 0.000 0.831 565 N CB -0.800 37.803 38.487 0.193 0.000 1.142 565 N HN 0.403 nan 8.380 nan 0.000 0.573 566 A N 0.664 123.623 122.820 0.233 0.000 2.805 566 A HA 0.477 4.797 4.320 0.000 0.000 0.301 566 A C 0.374 177.911 177.584 -0.078 0.000 1.557 566 A CA -0.078 51.964 52.037 0.009 0.000 1.254 566 A CB -0.293 18.720 19.000 0.022 0.000 1.114 566 A HN 0.468 nan 8.150 nan 0.000 0.553 567 N N 0.194 118.832 118.700 -0.103 0.000 2.571 567 N HA 0.531 5.271 4.740 0.000 0.000 0.273 567 N C 0.994 176.485 175.510 -0.032 0.000 1.340 567 N CA -0.190 52.842 53.050 -0.031 0.000 0.789 567 N CB 0.528 39.031 38.487 0.027 0.000 1.514 567 N HN 0.077 nan 8.380 nan 0.000 0.499 568 G N -0.150 108.685 108.800 0.059 0.000 2.469 568 G HA2 -0.331 3.630 3.960 0.000 0.000 0.219 568 G HA3 -0.331 3.630 3.960 0.000 0.000 0.219 568 G C 0.930 175.840 174.900 0.017 0.000 1.150 568 G CA 0.983 46.151 45.100 0.114 0.000 0.763 568 G HN 0.767 nan 8.290 nan 0.000 0.561 569 E N -0.021 120.165 120.200 -0.023 0.000 2.051 569 E HA -0.181 4.169 4.350 0.000 0.000 0.192 569 E C 2.455 178.988 176.600 -0.113 0.000 0.991 569 E CA 1.376 57.728 56.400 -0.081 0.000 0.799 569 E CB -0.059 29.606 29.700 -0.058 0.000 0.748 569 E HN 0.306 nan 8.360 nan 0.000 0.449 570 K N 0.524 120.866 120.400 -0.097 0.000 2.057 570 K HA -0.093 4.227 4.320 0.000 0.000 0.207 570 K C 1.739 178.231 176.600 -0.180 0.000 1.049 570 K CA 1.382 57.591 56.287 -0.129 0.000 0.931 570 K CB -0.367 32.050 32.500 -0.138 0.000 0.714 570 K HN 0.147 nan 8.250 nan 0.000 0.440 571 A N 0.446 123.176 122.820 -0.150 0.000 1.933 571 A HA -0.217 4.104 4.320 0.000 0.000 0.218 571 A C 2.169 179.761 177.584 0.014 0.000 1.175 571 A CA 1.791 53.799 52.037 -0.049 0.000 0.628 571 A CB -0.566 18.485 19.000 0.085 0.000 0.814 571 A HN 0.573 nan 8.150 nan 0.000 0.444 572 Q N -0.805 118.888 119.800 -0.179 0.000 2.137 572 Q HA -0.197 4.143 4.340 0.000 0.000 0.198 572 Q C 2.288 178.094 176.000 -0.323 0.000 0.960 572 Q CA 1.361 56.820 55.803 -0.574 0.000 0.847 572 Q CB -0.199 27.873 28.738 -1.108 0.000 0.915 572 Q HN 0.808 nan 8.270 nan 0.000 0.448 573 Q N 0.387 120.045 119.800 -0.236 0.000 2.061 573 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 573 Q C 2.009 177.889 176.000 -0.201 0.000 0.984 573 Q CA 1.654 57.347 55.803 -0.183 0.000 0.846 573 Q CB -0.146 28.511 28.738 -0.135 0.000 0.902 573 Q HN 0.524 nan 8.270 nan 0.000 0.421 574 I N 0.549 120.987 120.570 -0.220 0.000 2.226 574 I HA -0.260 3.910 4.170 0.000 0.000 0.245 574 I C 2.397 178.301 176.117 -0.355 0.000 1.100 574 I CA 1.196 62.298 61.300 -0.330 0.000 1.374 574 I CB -0.157 37.571 38.000 -0.452 0.000 1.057 574 I HN 0.156 nan 8.210 nan 0.000 0.413 575 S N 0.169 115.779 115.700 -0.150 0.000 2.383 575 S HA -0.180 4.290 4.470 0.000 0.000 0.227 575 S C 1.846 176.290 174.600 -0.261 0.000 1.026 575 S CA 1.187 59.338 58.200 -0.082 0.000 0.981 575 S CB -0.296 63.092 63.200 0.312 0.000 0.818 575 S HN 0.462 nan 8.310 nan 0.000 0.472 576 E N 0.967 121.035 120.200 -0.219 0.000 2.077 576 E HA -0.104 4.246 4.350 0.000 0.000 0.193 576 E C 2.383 178.792 176.600 -0.318 0.000 0.989 576 E CA 0.754 57.000 56.400 -0.255 0.000 0.800 576 E CB -0.083 29.511 29.700 -0.177 0.000 0.746 576 E HN 0.351 nan 8.360 nan 0.000 0.452 577 R N 0.442 120.734 120.500 -0.345 0.000 2.073 577 R HA -0.115 4.225 4.340 0.000 0.000 0.234 577 R C 2.396 178.365 176.300 -0.551 0.000 1.134 577 R CA 1.258 57.124 56.100 -0.390 0.000 0.952 577 R CB -0.258 29.818 30.300 -0.374 0.000 0.850 577 R HN 0.164 nan 8.270 nan 0.000 0.433 578 I N 0.673 120.778 120.570 -0.775 0.000 2.208 578 I HA -0.311 3.859 4.170 0.000 0.000 0.245 578 I C 2.074 177.880 176.117 -0.518 0.000 1.097 578 I CA 1.327 62.137 61.300 -0.816 0.000 1.363 578 I CB -0.202 37.142 38.000 -1.094 0.000 1.051 578 I HN 0.180 nan 8.210 nan 0.000 0.413 579 L N 0.220 121.172 121.223 -0.451 0.000 2.093 579 L HA -0.174 4.166 4.340 0.000 0.000 0.208 579 L C 2.544 179.208 176.870 -0.344 0.000 1.085 579 L CA 1.240 55.859 54.840 -0.369 0.000 0.755 579 L CB -0.552 41.252 42.059 -0.426 0.000 0.904 579 L HN 0.172 nan 8.230 nan 0.000 0.435 580 K N -0.025 120.177 120.400 -0.329 0.000 2.057 580 K HA -0.207 4.113 4.320 0.000 0.000 0.207 580 K C 1.962 178.435 176.600 -0.213 0.000 1.049 580 K CA 1.183 57.311 56.287 -0.265 0.000 0.931 580 K CB -0.135 32.233 32.500 -0.219 0.000 0.714 580 K HN 0.310 nan 8.250 nan 0.000 0.440 581 E N 0.460 120.533 120.200 -0.211 0.000 2.268 581 E HA -0.093 4.257 4.350 0.000 0.000 0.195 581 E C 1.646 178.167 176.600 -0.131 0.000 0.995 581 E CA 0.799 57.113 56.400 -0.144 0.000 0.836 581 E CB 0.117 29.744 29.700 -0.121 0.000 0.763 581 E HN 0.309 nan 8.360 nan 0.000 0.491 582 M N -0.244 119.253 119.600 -0.172 0.000 2.502 582 M HA 0.033 4.514 4.480 0.000 0.000 0.243 582 M C -0.602 175.582 176.300 -0.193 0.000 1.130 582 M CA 0.436 55.644 55.300 -0.154 0.000 1.055 582 M CB 0.463 32.969 32.600 -0.156 0.000 1.457 582 M HN -0.105 nan 8.290 nan 0.000 0.488 583 E N 0.650 120.723 120.200 -0.212 0.000 2.346 583 E HA -0.183 4.168 4.350 0.000 0.000 0.200 583 E C -0.032 176.398 176.600 -0.284 0.000 1.331 583 E CA -0.009 56.265 56.400 -0.211 0.000 0.668 583 E CB -2.081 27.533 29.700 -0.144 0.000 1.157 583 E HN 0.534 nan 8.360 nan 0.000 0.393 584 L N -0.546 120.458 121.223 -0.365 0.000 2.854 584 L HA 0.368 4.709 4.340 0.000 0.000 0.249 584 L C 1.195 177.689 176.870 -0.626 0.000 1.091 584 L CA 0.102 54.669 54.840 -0.455 0.000 0.935 584 L CB 0.277 42.047 42.059 -0.481 0.000 1.367 584 L HN 0.311 nan 8.230 nan 0.000 0.524 585 I N 0.000 120.208 120.570 -0.603 0.000 2.984 585 I HA 0.000 4.170 4.170 0.000 0.000 0.288 585 I CA 0.000 60.839 61.300 -0.768 0.000 1.566 585 I CB 0.000 37.527 38.000 -0.789 0.000 1.214 585 I HN 0.000 nan 8.210 nan 0.000 0.494