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 1snx_1_A DATA FIRST_RESID 357 DATA SEQUENCE VIDPSELTFV QEIGSGQFGL VHLGYWLNKD KVAIKTIREG AMSEEDFIEE DATA SEQUENCE AEVMMKLSHP KLVQLYGVCL EQAPICLVFE FMEHGCLSDY LRTQRGLFAA DATA SEQUENCE ETLLGMCLDV CEGMAYLEEA CVIHRDLAAR NCLVGENQVI KVSDFGXXXX DATA SEQUENCE XXXXXXXXXX XXXXPVKWAS PEVFSFSRYS SKSDVWSFGV LMWEVFSEGK DATA SEQUENCE IPYENRSNSE VVEDISTGFR LYKPRLASTH VYQIMNHCWK ERPEDRPAFS DATA SEQUENCE RLLRQLAEIA ESG 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 357 V HA 0.000 nan 4.120 nan 0.000 0.244 357 V C 0.000 176.059 176.094 -0.059 0.000 1.182 357 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 357 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 358 I N 2.600 123.146 120.570 -0.039 0.000 2.754 358 I HA 0.389 4.529 4.170 -0.050 0.000 0.285 358 I C 0.659 176.756 176.117 -0.033 0.000 1.166 358 I CA 0.555 61.831 61.300 -0.039 0.000 1.417 358 I CB 0.558 38.550 38.000 -0.013 0.000 1.382 358 I HN 0.468 nan 8.210 nan 0.000 0.588 359 D N 6.608 126.973 120.400 -0.057 0.000 2.342 359 D HA 0.477 5.087 4.640 -0.050 0.000 0.243 359 D C -2.295 174.012 176.300 0.011 0.000 1.019 359 D CA -0.948 53.020 54.000 -0.053 0.000 0.864 359 D CB 3.105 43.769 40.800 -0.227 0.000 1.315 359 D HN 0.272 nan 8.370 nan 0.000 0.468 360 P HA 0.135 nan 4.420 nan 0.000 0.325 360 P C -0.270 177.096 177.300 0.111 0.000 1.298 360 P CA -0.472 62.678 63.100 0.083 0.000 0.771 360 P CB 0.799 32.555 31.700 0.094 0.000 1.389 361 S N -0.471 115.293 115.700 0.105 0.000 4.183 361 S HA 0.076 4.516 4.470 -0.050 0.000 0.195 361 S C 0.499 175.195 174.600 0.161 0.000 1.421 361 S CA -0.166 58.113 58.200 0.132 0.000 0.920 361 S CB -1.479 61.772 63.200 0.085 0.000 1.525 361 S HN 0.219 nan 8.310 nan 0.000 0.447 362 E N 1.818 122.157 120.200 0.231 0.000 2.501 362 E HA 0.193 4.513 4.350 -0.050 0.000 0.201 362 E C -0.323 176.465 176.600 0.315 0.000 1.016 362 E CA -0.034 56.523 56.400 0.262 0.000 0.920 362 E CB 0.408 30.326 29.700 0.364 0.000 1.023 362 E HN 0.579 nan 8.360 nan 0.000 0.474 363 L N 0.334 121.728 121.223 0.285 0.000 2.309 363 L HA 0.463 4.773 4.340 -0.050 0.000 0.282 363 L C 0.026 177.025 176.870 0.215 0.000 1.036 363 L CA -0.792 54.180 54.840 0.220 0.000 0.806 363 L CB 1.281 43.396 42.059 0.093 0.000 1.220 363 L HN -0.231 nan 8.230 nan 0.000 0.429 364 T N 2.503 117.141 114.554 0.140 0.000 3.029 364 T HA 0.372 4.692 4.350 -0.050 0.000 0.346 364 T C -0.116 174.650 174.700 0.110 0.000 1.211 364 T CA -0.283 61.907 62.100 0.151 0.000 1.009 364 T CB -0.473 68.445 68.868 0.083 0.000 1.084 364 T HN 0.166 nan 8.240 nan 0.000 0.536 365 F N 3.139 123.118 119.950 0.049 0.000 2.495 365 F HA 0.039 4.536 4.527 -0.049 0.000 0.370 365 F C 1.464 177.301 175.800 0.062 0.000 1.117 365 F CA -0.138 57.895 58.000 0.054 0.000 1.060 365 F CB -0.397 38.601 39.000 -0.004 0.000 1.065 365 F HN 0.294 nan 8.300 nan 0.000 0.571 366 V N 1.647 121.643 119.914 0.137 0.000 2.523 366 V HA 0.011 4.101 4.120 -0.050 0.000 0.226 366 V C 0.906 177.084 176.094 0.140 0.000 1.107 366 V CA 0.605 62.966 62.300 0.102 0.000 1.121 366 V CB -0.247 31.602 31.823 0.044 0.000 0.753 366 V HN 0.479 nan 8.190 nan 0.000 0.497 367 Q N -0.605 119.260 119.800 0.108 0.000 2.572 367 Q HA 0.545 4.855 4.340 -0.050 0.000 0.284 367 Q C -0.903 175.123 176.000 0.043 0.000 1.091 367 Q CA -0.507 55.356 55.803 0.099 0.000 0.840 367 Q CB 2.193 30.956 28.738 0.042 0.000 1.433 367 Q HN 0.519 nan 8.270 nan 0.000 0.471 368 E N 0.835 120.984 120.200 -0.085 0.000 2.227 368 E HA 0.558 4.878 4.350 -0.050 0.000 0.268 368 E C -0.608 175.919 176.600 -0.122 0.000 0.907 368 E CA -0.409 55.788 56.400 -0.338 0.000 0.786 368 E CB 1.103 30.530 29.700 -0.456 0.000 1.191 368 E HN 0.525 nan 8.360 nan 0.000 0.411 369 I N 0.239 120.753 120.570 -0.092 0.000 2.857 369 I HA 0.568 4.708 4.170 -0.050 0.000 0.314 369 I C -0.387 175.743 176.117 0.021 0.000 1.527 369 I CA -0.659 60.647 61.300 0.009 0.000 0.786 369 I CB 0.928 38.981 38.000 0.087 0.000 2.127 369 I HN 0.553 nan 8.210 nan 0.000 0.596 370 G N 1.640 110.441 108.800 0.003 0.000 2.380 370 G HA2 0.281 4.212 3.960 -0.050 0.000 0.250 370 G HA3 0.281 4.212 3.960 -0.050 0.000 0.250 370 G C -0.808 174.108 174.900 0.028 0.000 1.578 370 G CA -0.067 45.049 45.100 0.026 0.000 0.974 370 G HN 0.619 nan 8.290 nan 0.000 0.680 371 S N 0.695 116.420 115.700 0.041 0.000 2.753 371 S HA 1.055 5.496 4.470 -0.050 0.000 0.302 371 S C 0.622 175.265 174.600 0.072 0.000 1.104 371 S CA 0.051 58.285 58.200 0.056 0.000 0.968 371 S CB 1.902 65.132 63.200 0.051 0.000 1.278 371 S HN 2.818 nan 8.310 nan 0.000 0.549 372 G N -0.414 108.433 108.800 0.080 0.000 2.428 372 G HA2 0.084 4.014 3.960 -0.050 0.000 0.681 372 G HA3 0.084 4.014 3.960 -0.050 0.000 0.681 372 G C -1.209 173.764 174.900 0.122 0.000 1.340 372 G CA -0.731 44.422 45.100 0.090 0.000 0.915 372 G HN 0.824 nan 8.290 nan 0.000 0.645 373 Q N 0.031 119.914 119.800 0.139 0.000 2.681 373 Q HA 0.651 4.961 4.340 -0.050 0.000 0.222 373 Q C -0.405 175.808 176.000 0.355 0.000 1.258 373 Q CA -0.510 55.400 55.803 0.179 0.000 1.014 373 Q CB -0.206 28.618 28.738 0.144 0.000 1.384 373 Q HN 0.777 nan 8.270 nan 0.000 0.570 374 F N 0.154 120.126 119.950 0.038 0.000 3.491 374 F HA 0.199 4.697 4.527 -0.049 0.000 0.355 374 F C -0.284 175.549 175.800 0.056 0.000 1.180 374 F CA 0.578 58.602 58.000 0.040 0.000 0.666 374 F CB 0.711 39.736 39.000 0.042 0.000 1.929 374 F HN 0.463 nan 8.300 nan 0.000 0.441 375 G N 2.050 110.941 108.800 0.152 0.000 2.196 375 G HA2 0.321 4.251 3.960 -0.050 0.000 0.215 375 G HA3 0.321 4.251 3.960 -0.050 0.000 0.215 375 G C -1.563 173.431 174.900 0.156 0.000 1.640 375 G CA -0.962 44.219 45.100 0.135 0.000 0.946 375 G HN 0.144 nan 8.290 nan 0.000 0.710 376 L N 2.430 123.763 121.223 0.182 0.000 2.264 376 L HA 0.455 4.765 4.340 -0.050 0.000 0.289 376 L C 0.719 177.728 176.870 0.232 0.000 1.044 376 L CA -1.146 53.810 54.840 0.193 0.000 0.807 376 L CB 1.618 43.848 42.059 0.284 0.000 1.192 376 L HN 0.362 nan 8.230 nan 0.000 0.425 377 V N 3.355 123.324 119.914 0.092 0.000 2.521 377 V HA 0.081 4.172 4.120 -0.050 0.000 0.286 377 V C 0.112 176.177 176.094 -0.049 0.000 1.034 377 V CA -0.113 62.241 62.300 0.091 0.000 1.045 377 V CB 0.074 31.939 31.823 0.069 0.000 0.974 377 V HN 0.568 nan 8.190 nan 0.000 0.480 378 H N 4.645 123.786 119.070 0.117 0.000 2.860 378 H HA 0.287 4.813 4.556 -0.049 0.000 0.312 378 H C -0.426 174.858 175.328 -0.074 0.000 0.995 378 H CA -0.882 55.213 56.048 0.078 0.000 1.311 378 H CB 1.924 31.822 29.762 0.226 0.000 1.478 378 H HN 0.579 nan 8.280 nan 0.000 0.508 379 L N 3.447 124.654 121.223 -0.027 0.000 2.455 379 L HA 0.395 4.705 4.340 -0.050 0.000 0.272 379 L C 0.351 177.114 176.870 -0.178 0.000 1.174 379 L CA 0.767 55.485 54.840 -0.204 0.000 0.869 379 L CB 0.254 42.130 42.059 -0.305 0.000 1.130 379 L HN 0.784 nan 8.230 nan 0.000 0.474 380 G N 3.093 111.747 108.800 -0.243 0.000 2.871 380 G HA2 0.491 4.421 3.960 -0.050 0.000 0.282 380 G HA3 0.491 4.421 3.960 -0.050 0.000 0.282 380 G C -2.010 172.919 174.900 0.049 0.000 1.212 380 G CA -0.386 44.641 45.100 -0.122 0.000 0.812 380 G HN 0.435 nan 8.290 nan 0.000 0.547 381 Y N -1.244 118.959 120.300 -0.162 0.000 2.479 381 Y HA 0.536 5.058 4.550 -0.047 0.000 0.338 381 Y C -1.449 174.470 175.900 0.032 0.000 1.055 381 Y CA -0.993 57.062 58.100 -0.075 0.000 1.023 381 Y CB 2.330 40.751 38.460 -0.064 0.000 1.287 381 Y HN 0.685 nan 8.280 nan 0.000 0.447 382 W N 5.914 127.164 121.300 -0.083 0.000 2.529 382 W HA 0.583 5.215 4.660 -0.047 0.000 0.321 382 W C -0.102 176.398 176.519 -0.031 0.000 1.047 382 W CA -1.475 55.821 57.345 -0.082 0.000 1.216 382 W CB 0.708 30.058 29.460 -0.182 0.000 1.357 382 W HN 0.612 nan 8.180 nan 0.000 0.489 383 L N 4.535 125.544 121.223 -0.357 0.000 4.739 383 L HA -0.514 3.796 4.340 -0.050 0.000 0.437 383 L C 1.457 178.224 176.870 -0.173 0.000 1.117 383 L CA 1.220 55.804 54.840 -0.427 0.000 0.970 383 L CB -2.144 39.424 42.059 -0.818 0.000 1.965 383 L HN 0.820 nan 8.230 nan 0.000 0.872 384 N N -1.084 117.611 118.700 -0.009 0.000 2.946 384 N HA -0.274 4.436 4.740 -0.050 0.000 0.223 384 N C 1.278 176.880 175.510 0.154 0.000 0.850 384 N CA 2.082 55.213 53.050 0.134 0.000 1.057 384 N CB -0.498 38.001 38.487 0.021 0.000 1.020 384 N HN 0.424 nan 8.380 nan 0.000 0.616 385 K N 0.655 121.040 120.400 -0.025 0.000 2.002 385 K HA 0.019 4.310 4.320 -0.050 0.000 0.209 385 K C -0.403 176.184 176.600 -0.023 0.000 1.048 385 K CA 1.694 57.955 56.287 -0.043 0.000 0.930 385 K CB -0.396 32.018 32.500 -0.143 0.000 0.714 385 K HN 0.468 nan 8.250 nan 0.000 0.438 386 D N 0.529 120.888 120.400 -0.068 0.000 2.252 386 D HA 0.112 4.723 4.640 -0.050 0.000 0.245 386 D C -0.603 175.476 176.300 -0.368 0.000 1.009 386 D CA -0.424 53.502 54.000 -0.123 0.000 0.870 386 D CB 1.704 42.478 40.800 -0.042 0.000 1.251 386 D HN -0.081 nan 8.370 nan 0.000 0.460 387 K N 1.227 121.390 120.400 -0.394 0.000 2.276 387 K HA 0.395 4.685 4.320 -0.050 0.000 0.283 387 K C -0.388 176.033 176.600 -0.299 0.000 1.044 387 K CA -0.473 55.460 56.287 -0.589 0.000 0.944 387 K CB 0.717 33.023 32.500 -0.323 0.000 1.012 387 K HN 0.313 nan 8.250 nan 0.000 0.472 388 V N -0.065 119.630 119.914 -0.365 0.000 3.167 388 V HA 0.915 5.005 4.120 -0.050 0.000 0.310 388 V C -1.485 174.570 176.094 -0.065 0.000 1.207 388 V CA -0.939 61.274 62.300 -0.145 0.000 1.059 388 V CB 1.744 33.398 31.823 -0.282 0.000 1.079 388 V HN 0.803 nan 8.190 nan 0.000 0.446 389 A N 2.092 125.017 122.820 0.174 0.000 2.332 389 A HA 0.862 5.152 4.320 -0.050 0.000 0.300 389 A C -0.739 176.968 177.584 0.206 0.000 1.153 389 A CA -0.558 51.634 52.037 0.258 0.000 0.764 389 A CB 0.577 19.856 19.000 0.465 0.000 1.174 389 A HN 0.927 nan 8.150 nan 0.000 0.467 390 I N 2.110 122.733 120.570 0.088 0.000 2.330 390 I HA 0.345 4.485 4.170 -0.050 0.000 0.289 390 I C 0.193 176.443 176.117 0.222 0.000 1.001 390 I CA -0.376 60.975 61.300 0.086 0.000 1.193 390 I CB 1.601 39.497 38.000 -0.173 0.000 1.345 390 I HN 0.570 nan 8.210 nan 0.000 0.461 391 K N 5.985 126.558 120.400 0.288 0.000 2.316 391 K HA 0.396 4.686 4.320 -0.050 0.000 0.267 391 K C -0.066 176.679 176.600 0.242 0.000 1.025 391 K CA -0.417 56.042 56.287 0.287 0.000 0.896 391 K CB 1.185 33.882 32.500 0.328 0.000 1.124 391 K HN 0.752 nan 8.250 nan 0.000 0.451 392 T N 1.318 116.009 114.554 0.228 0.000 2.824 392 T HA 0.324 4.644 4.350 -0.050 0.000 0.277 392 T C 1.191 175.918 174.700 0.044 0.000 0.975 392 T CA -0.903 61.275 62.100 0.130 0.000 0.966 392 T CB 0.879 69.823 68.868 0.127 0.000 1.054 392 T HN 0.228 nan 8.240 nan 0.000 0.533 393 I N -0.205 120.317 120.570 -0.079 0.000 5.993 393 I HA 0.497 4.637 4.170 -0.050 0.000 0.233 393 I C 1.692 177.728 176.117 -0.135 0.000 0.825 393 I CA -0.255 60.940 61.300 -0.175 0.000 2.082 393 I CB -0.387 37.394 38.000 -0.366 0.000 1.414 393 I HN 0.701 nan 8.210 nan 0.000 0.482 394 R N -0.556 119.840 120.500 -0.173 0.000 3.201 394 R HA 0.251 4.561 4.340 -0.050 0.000 0.091 394 R C 0.496 176.724 176.300 -0.121 0.000 0.511 394 R CA -0.144 55.887 56.100 -0.115 0.000 0.329 394 R CB 1.095 31.340 30.300 -0.092 0.000 0.342 394 R HN 0.257 nan 8.270 nan 0.000 0.321 395 E N -1.458 118.675 120.200 -0.112 0.000 2.527 395 E HA 0.158 4.478 4.350 -0.050 0.000 0.211 395 E C 0.859 177.407 176.600 -0.086 0.000 1.031 395 E CA 0.631 56.974 56.400 -0.095 0.000 1.654 395 E CB 1.331 30.992 29.700 -0.065 0.000 2.873 395 E HN 0.487 nan 8.360 nan 0.000 1.109 396 G N 0.377 109.134 108.800 -0.072 0.000 3.104 396 G HA2 0.283 4.214 3.960 -0.050 0.000 0.237 396 G HA3 0.283 4.214 3.960 -0.050 0.000 0.237 396 G C 1.305 176.172 174.900 -0.054 0.000 1.035 396 G CA 0.612 45.683 45.100 -0.048 0.000 0.844 396 G HN 0.215 nan 8.290 nan 0.000 0.531 397 A N 0.347 123.100 122.820 -0.112 0.000 1.892 397 A HA 0.249 4.540 4.320 -0.050 0.000 0.218 397 A C 1.150 178.589 177.584 -0.242 0.000 1.188 397 A CA 1.792 53.712 52.037 -0.195 0.000 0.631 397 A CB -0.195 18.538 19.000 -0.445 0.000 0.822 397 A HN 0.625 nan 8.150 nan 0.000 0.447 398 M N -1.758 117.692 119.600 -0.249 0.000 2.414 398 M HA 0.402 4.852 4.480 -0.050 0.000 0.287 398 M C -1.001 175.254 176.300 -0.075 0.000 1.181 398 M CA -0.421 54.799 55.300 -0.133 0.000 0.933 398 M CB 1.816 34.304 32.600 -0.185 0.000 1.732 398 M HN 0.122 nan 8.290 nan 0.000 0.486 399 S N 2.051 117.753 115.700 0.004 0.000 2.553 399 S HA -0.016 4.425 4.470 -0.050 0.000 0.271 399 S C 0.829 175.461 174.600 0.053 0.000 1.362 399 S CA 0.030 58.241 58.200 0.019 0.000 1.010 399 S CB 0.477 63.701 63.200 0.041 0.000 0.865 399 S HN 0.806 nan 8.310 nan 0.000 0.543 400 E N 1.307 121.539 120.200 0.053 0.000 2.028 400 E HA -0.197 4.123 4.350 -0.050 0.000 0.190 400 E C 2.246 178.972 176.600 0.211 0.000 0.984 400 E CA 1.384 57.856 56.400 0.120 0.000 0.800 400 E CB -0.161 29.578 29.700 0.064 0.000 0.758 400 E HN 0.869 nan 8.360 nan 0.000 0.448 401 E N 1.727 121.990 120.200 0.105 0.000 2.023 401 E HA -0.264 4.057 4.350 -0.050 0.000 0.196 401 E C 1.980 178.620 176.600 0.066 0.000 1.003 401 E CA 1.483 57.922 56.400 0.065 0.000 0.809 401 E CB -0.404 29.317 29.700 0.034 0.000 0.755 401 E HN 0.090 nan 8.360 nan 0.000 0.449 402 D N 0.451 120.898 120.400 0.080 0.000 2.230 402 D HA -0.265 4.345 4.640 -0.050 0.000 0.189 402 D C 1.877 178.237 176.300 0.099 0.000 1.006 402 D CA 2.198 56.247 54.000 0.082 0.000 0.853 402 D CB -0.294 40.563 40.800 0.094 0.000 0.959 402 D HN 0.381 nan 8.370 nan 0.000 0.449 403 F N 0.818 120.750 119.950 -0.030 0.000 2.293 403 F HA -0.018 4.477 4.527 -0.053 0.000 0.300 403 F C 2.241 178.016 175.800 -0.041 0.000 1.086 403 F CA 0.521 58.497 58.000 -0.039 0.000 1.375 403 F CB -0.298 38.658 39.000 -0.074 0.000 1.045 403 F HN -0.046 nan 8.300 nan 0.000 0.516 404 I N 0.891 121.287 120.570 -0.289 0.000 2.179 404 I HA -0.287 3.853 4.170 -0.050 0.000 0.242 404 I C 2.533 178.447 176.117 -0.339 0.000 1.088 404 I CA 1.841 62.895 61.300 -0.410 0.000 1.357 404 I CB -0.588 37.352 38.000 -0.101 0.000 1.051 404 I HN 0.340 nan 8.210 nan 0.000 0.409 405 E N 1.318 121.406 120.200 -0.186 0.000 2.012 405 E HA -0.369 3.952 4.350 -0.050 0.000 0.211 405 E C 2.059 178.554 176.600 -0.175 0.000 1.029 405 E CA 2.267 58.584 56.400 -0.138 0.000 0.867 405 E CB -0.276 29.380 29.700 -0.073 0.000 0.790 405 E HN 0.395 nan 8.360 nan 0.000 0.482 406 E N -0.248 119.855 120.200 -0.161 0.000 2.136 406 E HA -0.323 3.997 4.350 -0.050 0.000 0.202 406 E C 1.895 178.355 176.600 -0.233 0.000 1.019 406 E CA 1.548 57.846 56.400 -0.170 0.000 0.819 406 E CB -0.315 29.316 29.700 -0.116 0.000 0.739 406 E HN 0.427 nan 8.360 nan 0.000 0.458 407 A N 0.722 123.340 122.820 -0.336 0.000 1.908 407 A HA -0.260 4.030 4.320 -0.050 0.000 0.218 407 A C 1.967 179.396 177.584 -0.258 0.000 1.181 407 A CA 1.824 53.646 52.037 -0.359 0.000 0.627 407 A CB -0.602 18.042 19.000 -0.593 0.000 0.818 407 A HN 0.379 nan 8.150 nan 0.000 0.445 408 E N -0.986 119.075 120.200 -0.231 0.000 2.118 408 E HA -0.134 4.187 4.350 -0.050 0.000 0.195 408 E C 1.785 178.312 176.600 -0.121 0.000 0.992 408 E CA 1.257 57.562 56.400 -0.158 0.000 0.804 408 E CB -0.167 29.454 29.700 -0.132 0.000 0.741 408 E HN 0.368 nan 8.360 nan 0.000 0.458 409 V N 0.461 120.299 119.914 -0.126 0.000 3.235 409 V HA -0.068 4.022 4.120 -0.050 0.000 0.259 409 V C 1.796 177.834 176.094 -0.092 0.000 1.133 409 V CA 0.754 62.997 62.300 -0.095 0.000 1.128 409 V CB -0.077 31.690 31.823 -0.094 0.000 0.757 409 V HN 0.312 nan 8.190 nan 0.000 0.469 410 M N -1.249 118.264 119.600 -0.145 0.000 2.394 410 M HA -0.070 4.381 4.480 -0.050 0.000 0.264 410 M C 1.869 178.148 176.300 -0.035 0.000 1.073 410 M CA 1.543 56.761 55.300 -0.137 0.000 1.111 410 M CB -0.072 32.395 32.600 -0.223 0.000 1.401 410 M HN 0.301 nan 8.290 nan 0.000 0.448 411 M N -1.058 118.502 119.600 -0.066 0.000 2.558 411 M HA -0.087 4.363 4.480 -0.050 0.000 0.255 411 M C 1.858 178.154 176.300 -0.008 0.000 1.113 411 M CA 0.830 56.101 55.300 -0.049 0.000 1.097 411 M CB -0.161 32.390 32.600 -0.082 0.000 1.426 411 M HN 0.008 nan 8.290 nan 0.000 0.488 412 K N 1.516 121.918 120.400 0.003 0.000 2.044 412 K HA 0.085 4.375 4.320 -0.050 0.000 0.204 412 K C 0.360 177.019 176.600 0.098 0.000 1.049 412 K CA 0.834 57.137 56.287 0.027 0.000 0.945 412 K CB -0.080 32.422 32.500 0.002 0.000 0.724 412 K HN 0.212 nan 8.250 nan 0.000 0.440 413 L N 1.435 122.752 121.223 0.157 0.000 2.326 413 L HA 0.326 4.636 4.340 -0.050 0.000 0.278 413 L C -0.225 176.838 176.870 0.322 0.000 1.092 413 L CA -0.660 54.392 54.840 0.354 0.000 0.810 413 L CB 1.476 43.782 42.059 0.411 0.000 1.153 413 L HN 0.141 nan 8.230 nan 0.000 0.439 414 S N 2.223 118.087 115.700 0.274 0.000 2.689 414 S HA 0.458 4.898 4.470 -0.050 0.000 0.274 414 S C -1.286 173.168 174.600 -0.243 0.000 1.176 414 S CA -0.731 57.482 58.200 0.021 0.000 1.014 414 S CB 1.135 64.334 63.200 -0.002 0.000 1.071 414 S HN 0.759 nan 8.310 nan 0.000 0.478 415 H N 3.328 122.196 119.070 -0.336 0.000 3.026 415 H HA 0.365 4.895 4.556 -0.044 0.000 0.352 415 H C -2.863 172.335 175.328 -0.217 0.000 1.090 415 H CA -1.369 54.432 56.048 -0.412 0.000 1.268 415 H CB 2.531 31.871 29.762 -0.704 0.000 1.816 415 H HN 0.356 nan 8.280 nan 0.000 0.518 416 P HA -0.120 nan 4.420 nan 0.000 0.245 416 P C 0.529 177.858 177.300 0.048 0.000 1.203 416 P CA 0.968 64.040 63.100 -0.047 0.000 0.754 416 P CB 0.253 31.890 31.700 -0.105 0.000 0.896 417 K N -2.133 118.329 120.400 0.104 0.000 2.481 417 K HA 0.274 4.564 4.320 -0.050 0.000 0.210 417 K C 0.343 176.909 176.600 -0.057 0.000 1.161 417 K CA 0.107 56.402 56.287 0.013 0.000 1.023 417 K CB 0.766 33.249 32.500 -0.028 0.000 0.971 417 K HN 0.229 nan 8.250 nan 0.000 0.577 418 L N 1.724 122.920 121.223 -0.046 0.000 2.305 418 L HA 0.350 4.660 4.340 -0.050 0.000 0.284 418 L C 0.160 177.038 176.870 0.014 0.000 1.013 418 L CA -1.071 53.715 54.840 -0.089 0.000 0.819 418 L CB 2.111 44.120 42.059 -0.084 0.000 1.227 418 L HN -0.324 nan 8.230 nan 0.000 0.417 419 V N 4.281 124.210 119.914 0.026 0.000 2.703 419 V HA -0.169 3.921 4.120 -0.050 0.000 0.300 419 V C 0.701 176.920 176.094 0.209 0.000 1.063 419 V CA 0.585 62.947 62.300 0.103 0.000 1.240 419 V CB -0.079 31.791 31.823 0.080 0.000 0.845 419 V HN 0.746 nan 8.190 nan 0.000 0.476 420 Q N 3.832 123.709 119.800 0.128 0.000 2.332 420 Q HA 0.305 4.615 4.340 -0.050 0.000 0.263 420 Q C -0.340 175.737 176.000 0.128 0.000 0.979 420 Q CA -0.535 55.307 55.803 0.066 0.000 0.885 420 Q CB 1.534 30.229 28.738 -0.073 0.000 1.218 420 Q HN 0.575 nan 8.270 nan 0.000 0.405 421 L N 2.031 123.283 121.223 0.047 0.000 2.334 421 L HA 0.239 4.549 4.340 -0.050 0.000 0.275 421 L C -0.650 176.069 176.870 -0.252 0.000 1.036 421 L CA 0.090 54.864 54.840 -0.110 0.000 0.807 421 L CB 0.904 42.778 42.059 -0.308 0.000 1.231 421 L HN 0.599 nan 8.230 nan 0.000 0.438 422 Y N 2.259 122.392 120.300 -0.279 0.000 2.296 422 Y HA 0.574 5.093 4.550 -0.052 0.000 0.271 422 Y C 1.302 176.978 175.900 -0.373 0.000 1.102 422 Y CA 0.858 58.781 58.100 -0.295 0.000 1.147 422 Y CB -0.161 38.092 38.460 -0.345 0.000 1.070 422 Y HN 0.637 nan 8.280 nan 0.000 0.495 423 G N -0.984 107.669 108.800 -0.246 0.000 2.866 423 G HA2 0.574 4.504 3.960 -0.050 0.000 0.289 423 G HA3 0.574 4.504 3.960 -0.050 0.000 0.289 423 G C -1.978 172.775 174.900 -0.244 0.000 1.396 423 G CA -0.583 44.345 45.100 -0.287 0.000 0.848 423 G HN -0.035 nan 8.290 nan 0.000 0.515 424 V N -1.473 118.340 119.914 -0.167 0.000 2.962 424 V HA 0.512 4.602 4.120 -0.050 0.000 0.313 424 V C -0.676 175.406 176.094 -0.020 0.000 1.099 424 V CA -0.813 61.439 62.300 -0.079 0.000 0.971 424 V CB 1.885 33.677 31.823 -0.051 0.000 1.028 424 V HN 0.838 nan 8.190 nan 0.000 0.430 425 C N 3.683 123.010 119.300 0.044 0.000 2.503 425 C HA 0.464 4.894 4.460 -0.050 0.000 0.356 425 C C 1.438 176.464 174.990 0.060 0.000 1.168 425 C CA -0.259 58.786 59.018 0.044 0.000 1.655 425 C CB -1.734 26.037 27.740 0.051 0.000 1.660 425 C HN 0.860 nan 8.230 nan 0.000 0.484 426 L N 0.869 122.141 121.223 0.082 0.000 2.554 426 L HA 0.098 4.408 4.340 -0.050 0.000 0.226 426 L C 1.699 178.591 176.870 0.036 0.000 1.137 426 L CA 0.682 55.578 54.840 0.093 0.000 0.863 426 L CB -0.353 41.776 42.059 0.116 0.000 0.985 426 L HN 0.488 nan 8.230 nan 0.000 0.451 427 E N 1.792 122.007 120.200 0.025 0.000 2.780 427 E HA -0.003 4.317 4.350 -0.050 0.000 0.234 427 E C -0.187 176.412 176.600 -0.002 0.000 1.425 427 E CA 0.110 56.518 56.400 0.014 0.000 1.481 427 E CB -0.287 29.426 29.700 0.022 0.000 1.357 427 E HN 0.327 nan 8.360 nan 0.000 0.431 428 Q N -1.656 118.136 119.800 -0.014 0.000 3.001 428 Q HA -0.316 3.994 4.340 -0.050 0.000 0.029 428 Q C 0.375 176.345 176.000 -0.050 0.000 1.641 428 Q CA 1.157 56.939 55.803 -0.035 0.000 0.227 428 Q CB -1.212 27.509 28.738 -0.028 0.000 2.254 428 Q HN 0.484 nan 8.270 nan 0.000 0.318 429 A N -0.717 122.062 122.820 -0.070 0.000 5.544 429 A HA -0.105 4.185 4.320 -0.050 0.000 0.230 429 A C -2.130 175.385 177.584 -0.113 0.000 2.406 429 A CA 0.156 52.138 52.037 -0.091 0.000 0.705 429 A CB -2.220 16.726 19.000 -0.090 0.000 0.875 429 A HN 0.899 nan 8.150 nan 0.000 0.322 430 P HA 0.475 nan 4.420 nan 0.000 0.260 430 P C -0.379 176.858 177.300 -0.105 0.000 1.651 430 P CA 0.094 63.112 63.100 -0.138 0.000 1.139 430 P CB -0.810 30.779 31.700 -0.184 0.000 1.756 431 I N 4.144 124.622 120.570 -0.153 0.000 2.907 431 I HA -0.096 4.044 4.170 -0.050 0.000 0.285 431 I C 1.316 177.341 176.117 -0.153 0.000 1.189 431 I CA 0.255 61.447 61.300 -0.180 0.000 1.376 431 I CB -0.720 37.050 38.000 -0.384 0.000 1.420 431 I HN 0.389 nan 8.210 nan 0.000 0.544 432 C N 5.339 124.643 119.300 0.008 0.000 2.822 432 C HA 0.834 5.265 4.460 -0.050 0.000 0.341 432 C C -0.413 174.662 174.990 0.141 0.000 1.301 432 C CA -1.159 57.916 59.018 0.094 0.000 1.706 432 C CB 1.428 29.270 27.740 0.169 0.000 2.178 432 C HN 0.621 nan 8.230 nan 0.000 0.481 433 L N 1.455 122.774 121.223 0.160 0.000 2.325 433 L HA 0.701 5.011 4.340 -0.050 0.000 0.281 433 L C -0.557 176.291 176.870 -0.037 0.000 1.004 433 L CA -0.237 54.623 54.840 0.033 0.000 0.823 433 L CB 1.696 43.822 42.059 0.112 0.000 1.236 433 L HN 0.738 nan 8.230 nan 0.000 0.415 434 V N 5.759 125.545 119.914 -0.213 0.000 2.347 434 V HA 0.460 4.551 4.120 -0.050 0.000 0.280 434 V C -0.219 175.759 176.094 -0.193 0.000 1.021 434 V CA -0.427 61.791 62.300 -0.137 0.000 0.847 434 V CB 0.725 32.424 31.823 -0.207 0.000 0.990 434 V HN 0.465 nan 8.190 nan 0.000 0.444 435 F N 2.009 122.036 119.950 0.128 0.000 2.509 435 F HA 0.528 5.040 4.527 -0.025 0.000 0.334 435 F C 1.089 177.101 175.800 0.352 0.000 1.060 435 F CA -1.152 56.984 58.000 0.226 0.000 0.997 435 F CB 0.768 39.860 39.000 0.155 0.000 1.271 435 F HN 0.623 nan 8.300 nan 0.000 0.488 436 E N 0.093 120.690 120.200 0.662 0.000 2.569 436 E HA 0.081 4.401 4.350 -0.050 0.000 0.258 436 E C -1.380 175.465 176.600 0.408 0.000 1.390 436 E CA -0.276 56.507 56.400 0.638 0.000 1.049 436 E CB 0.425 30.386 29.700 0.435 0.000 1.009 436 E HN 0.392 nan 8.360 nan 0.000 0.580 437 F N 0.685 120.707 119.950 0.119 0.000 2.460 437 F HA 0.289 4.792 4.527 -0.040 0.000 0.341 437 F C -0.871 174.930 175.800 0.002 0.000 1.130 437 F CA -1.413 56.604 58.000 0.029 0.000 0.962 437 F CB 1.373 40.343 39.000 -0.050 0.000 1.171 437 F HN 0.279 nan 8.300 nan 0.000 0.436 438 M N 5.452 124.670 119.600 -0.638 0.000 2.220 438 M HA 0.130 4.580 4.480 -0.050 0.000 0.343 438 M C 1.136 176.927 176.300 -0.848 0.000 1.470 438 M CA 0.215 55.196 55.300 -0.531 0.000 1.161 438 M CB 0.357 32.746 32.600 -0.352 0.000 1.737 438 M HN 0.554 nan 8.290 nan 0.000 0.464 439 E N 2.149 122.008 120.200 -0.568 0.000 2.533 439 E HA -0.115 4.205 4.350 -0.050 0.000 0.203 439 E C -0.220 175.833 176.600 -0.913 0.000 1.101 439 E CA 0.814 56.832 56.400 -0.636 0.000 0.894 439 E CB -0.065 29.314 29.700 -0.535 0.000 0.843 439 E HN 0.509 nan 8.360 nan 0.000 0.552 440 H N -0.824 118.088 119.070 -0.263 0.000 2.696 440 H HA 0.200 4.724 4.556 -0.054 0.000 0.221 440 H C 0.956 176.183 175.328 -0.169 0.000 1.399 440 H CA 0.174 56.106 56.048 -0.192 0.000 1.408 440 H CB 0.138 29.699 29.762 -0.335 0.000 1.853 440 H HN 0.126 nan 8.280 nan 0.000 0.546 441 G N 1.256 110.028 108.800 -0.046 0.000 2.530 441 G HA2 -0.339 3.591 3.960 -0.050 0.000 0.405 441 G HA3 -0.339 3.591 3.960 -0.050 0.000 0.405 441 G C 0.531 175.417 174.900 -0.023 0.000 1.363 441 G CA 0.346 45.442 45.100 -0.007 0.000 0.927 441 G HN 0.759 nan 8.290 nan 0.000 0.525 442 C N -1.603 117.716 119.300 0.030 0.000 2.341 442 C HA 0.689 5.119 4.460 -0.050 0.000 0.338 442 C C 1.846 176.886 174.990 0.083 0.000 1.257 442 C CA -0.239 58.794 59.018 0.026 0.000 1.883 442 C CB 0.761 28.515 27.740 0.024 0.000 2.334 442 C HN 1.102 nan 8.230 nan 0.000 0.524 443 L N 3.075 124.339 121.223 0.068 0.000 2.113 443 L HA -0.206 4.104 4.340 -0.050 0.000 0.221 443 L C 2.508 179.466 176.870 0.147 0.000 1.084 443 L CA 2.621 57.535 54.840 0.124 0.000 0.787 443 L CB -1.062 41.050 42.059 0.089 0.000 0.893 443 L HN 1.034 nan 8.230 nan 0.000 0.440 444 S N -0.791 114.973 115.700 0.108 0.000 2.523 444 S HA -0.279 4.161 4.470 -0.050 0.000 0.226 444 S C 1.740 176.407 174.600 0.113 0.000 1.062 444 S CA 1.678 59.942 58.200 0.106 0.000 1.207 444 S CB -0.647 62.606 63.200 0.088 0.000 1.151 444 S HN 0.662 nan 8.310 nan 0.000 0.408 445 D N -0.558 119.913 120.400 0.117 0.000 2.157 445 D HA -0.185 4.425 4.640 -0.050 0.000 0.191 445 D C 1.707 178.099 176.300 0.153 0.000 1.004 445 D CA 1.839 55.912 54.000 0.122 0.000 0.854 445 D CB -0.600 40.274 40.800 0.123 0.000 0.936 445 D HN 0.627 nan 8.370 nan 0.000 0.446 446 Y N 1.218 121.556 120.300 0.063 0.000 2.256 446 Y HA -0.159 4.360 4.550 -0.052 0.000 0.288 446 Y C 2.274 178.232 175.900 0.097 0.000 1.155 446 Y CA 1.089 59.243 58.100 0.091 0.000 1.203 446 Y CB -0.304 38.209 38.460 0.089 0.000 0.980 446 Y HN -0.030 nan 8.280 nan 0.000 0.530 447 L N -0.920 120.323 121.223 0.034 0.000 2.240 447 L HA -0.111 4.199 4.340 -0.050 0.000 0.211 447 L C 2.466 179.236 176.870 -0.167 0.000 1.106 447 L CA 0.799 55.520 54.840 -0.198 0.000 0.793 447 L CB -0.356 41.612 42.059 -0.152 0.000 0.927 447 L HN 0.099 nan 8.230 nan 0.000 0.446 448 R N -0.472 120.002 120.500 -0.043 0.000 2.070 448 R HA -0.085 4.225 4.340 -0.050 0.000 0.227 448 R C 1.542 177.837 176.300 -0.008 0.000 1.147 448 R CA 1.559 57.651 56.100 -0.015 0.000 0.924 448 R CB -0.631 29.687 30.300 0.031 0.000 0.827 448 R HN 0.259 nan 8.270 nan 0.000 0.431 449 T N -1.161 113.396 114.554 0.005 0.000 2.689 449 T HA -0.059 4.262 4.350 -0.050 0.000 0.308 449 T C 0.630 175.332 174.700 0.003 0.000 1.021 449 T CA 0.235 62.339 62.100 0.007 0.000 0.973 449 T CB 1.021 69.898 68.868 0.015 0.000 1.113 449 T HN 0.386 nan 8.240 nan 0.000 0.522 450 Q N -0.821 118.971 119.800 -0.014 0.000 2.177 450 Q HA -0.204 4.106 4.340 -0.050 0.000 0.174 450 Q C 0.462 176.587 176.000 0.208 0.000 0.609 450 Q CA 1.737 57.509 55.803 -0.052 0.000 1.453 450 Q CB -1.433 27.160 28.738 -0.241 0.000 1.591 450 Q HN 0.788 nan 8.270 nan 0.000 0.818 451 R N -0.705 119.949 120.500 0.257 0.000 2.598 451 R HA 0.069 4.379 4.340 -0.050 0.000 0.266 451 R C 1.458 177.900 176.300 0.235 0.000 0.977 451 R CA 1.776 58.031 56.100 0.259 0.000 1.097 451 R CB -0.456 29.879 30.300 0.059 0.000 0.911 451 R HN 0.529 nan 8.270 nan 0.000 0.419 452 G N 3.316 112.279 108.800 0.273 0.000 5.045 452 G HA2 -0.389 3.542 3.960 -0.050 0.000 0.229 452 G HA3 -0.389 3.542 3.960 -0.050 0.000 0.229 452 G C 0.856 175.840 174.900 0.140 0.000 1.440 452 G CA 0.336 45.529 45.100 0.155 0.000 0.936 452 G HN 0.672 nan 8.290 nan 0.000 0.690 453 L N 0.169 121.382 121.223 -0.016 0.000 2.683 453 L HA 0.218 4.528 4.340 -0.050 0.000 0.236 453 L C 1.069 177.783 176.870 -0.260 0.000 1.179 453 L CA 0.738 55.466 54.840 -0.187 0.000 0.822 453 L CB -1.042 40.826 42.059 -0.318 0.000 0.952 453 L HN 0.169 nan 8.230 nan 0.000 0.455 454 F N 1.101 120.994 119.950 -0.095 0.000 2.438 454 F HA 0.588 5.087 4.527 -0.046 0.000 0.356 454 F C 0.940 176.681 175.800 -0.098 0.000 1.099 454 F CA -0.468 57.470 58.000 -0.103 0.000 1.185 454 F CB 0.473 39.393 39.000 -0.132 0.000 1.115 454 F HN -0.068 nan 8.300 nan 0.000 0.526 455 A N 2.182 125.035 122.820 0.055 0.000 2.298 455 A HA 0.787 5.077 4.320 -0.050 0.000 0.302 455 A C 0.978 178.550 177.584 -0.019 0.000 1.177 455 A CA 0.073 52.115 52.037 0.008 0.000 0.912 455 A CB 0.286 19.279 19.000 -0.012 0.000 1.331 455 A HN 0.837 nan 8.150 nan 0.000 0.504 456 A N -1.312 121.485 122.820 -0.037 0.000 1.924 456 A HA 0.100 4.391 4.320 -0.050 0.000 0.211 456 A C 1.541 179.088 177.584 -0.061 0.000 1.198 456 A CA 1.170 53.160 52.037 -0.079 0.000 0.657 456 A CB -0.608 18.381 19.000 -0.019 0.000 0.852 456 A HN 0.832 nan 8.150 nan 0.000 0.454 457 E N -0.256 119.933 120.200 -0.017 0.000 2.331 457 E HA -0.116 4.204 4.350 -0.050 0.000 0.199 457 E C 1.505 178.102 176.600 -0.005 0.000 1.008 457 E CA 1.438 57.838 56.400 -0.000 0.000 0.843 457 E CB -0.145 29.559 29.700 0.005 0.000 0.761 457 E HN 0.604 nan 8.360 nan 0.000 0.507 458 T N 0.655 115.198 114.554 -0.019 0.000 2.953 458 T HA 0.056 4.376 4.350 -0.050 0.000 0.247 458 T C 1.928 176.614 174.700 -0.022 0.000 1.029 458 T CA 0.097 62.198 62.100 0.001 0.000 1.144 458 T CB -0.015 68.871 68.868 0.030 0.000 0.870 458 T HN 0.055 nan 8.240 nan 0.000 0.446 459 L N 0.768 121.918 121.223 -0.121 0.000 2.079 459 L HA -0.075 4.236 4.340 -0.050 0.000 0.210 459 L C 2.340 179.083 176.870 -0.212 0.000 1.081 459 L CA 0.925 55.596 54.840 -0.281 0.000 0.752 459 L CB -0.391 41.238 42.059 -0.716 0.000 0.896 459 L HN 0.209 nan 8.230 nan 0.000 0.433 460 L N -0.221 120.920 121.223 -0.137 0.000 2.217 460 L HA 0.011 4.322 4.340 -0.050 0.000 0.211 460 L C 2.014 178.920 176.870 0.060 0.000 1.107 460 L CA 1.260 56.127 54.840 0.044 0.000 0.783 460 L CB -0.625 41.494 42.059 0.099 0.000 0.919 460 L HN 0.098 nan 8.230 nan 0.000 0.442 461 G N -1.372 107.446 108.800 0.031 0.000 3.295 461 G HA2 0.065 3.996 3.960 -0.050 0.000 0.231 461 G HA3 0.065 3.996 3.960 -0.050 0.000 0.231 461 G C 0.878 175.811 174.900 0.054 0.000 1.277 461 G CA 0.281 45.408 45.100 0.044 0.000 1.013 461 G HN 0.409 nan 8.290 nan 0.000 0.509 462 M N -1.526 118.114 119.600 0.067 0.000 2.330 462 M HA 0.091 4.542 4.480 -0.050 0.000 0.207 462 M C 2.291 178.662 176.300 0.119 0.000 1.622 462 M CA 0.055 55.402 55.300 0.078 0.000 1.045 462 M CB 0.102 32.745 32.600 0.071 0.000 1.461 462 M HN 0.142 nan 8.290 nan 0.000 0.564 463 C N 1.731 121.116 119.300 0.142 0.000 2.363 463 C HA -0.203 4.227 4.460 -0.050 0.000 0.274 463 C C 2.638 177.803 174.990 0.292 0.000 1.183 463 C CA 1.110 60.259 59.018 0.217 0.000 1.771 463 C CB -1.294 26.564 27.740 0.198 0.000 2.059 463 C HN 0.502 nan 8.230 nan 0.000 0.455 464 L N 0.485 121.830 121.223 0.204 0.000 2.079 464 L HA -0.182 4.128 4.340 -0.050 0.000 0.210 464 L C 2.420 179.358 176.870 0.113 0.000 1.081 464 L CA 1.553 56.493 54.840 0.166 0.000 0.752 464 L CB -0.813 41.313 42.059 0.112 0.000 0.896 464 L HN 0.419 nan 8.230 nan 0.000 0.433 465 D N -0.233 120.224 120.400 0.095 0.000 2.106 465 D HA -0.181 4.429 4.640 -0.050 0.000 0.191 465 D C 2.260 178.581 176.300 0.035 0.000 0.997 465 D CA 1.469 55.501 54.000 0.053 0.000 0.834 465 D CB -0.327 40.501 40.800 0.047 0.000 0.956 465 D HN 0.129 nan 8.370 nan 0.000 0.448 466 V N 0.830 120.807 119.914 0.104 0.000 2.255 466 V HA -0.295 3.795 4.120 -0.050 0.000 0.247 466 V C 2.769 178.840 176.094 -0.039 0.000 1.051 466 V CA 1.572 63.932 62.300 0.101 0.000 1.018 466 V CB -0.780 31.253 31.823 0.350 0.000 0.641 466 V HN 0.335 nan 8.190 nan 0.000 0.445 467 C N 0.290 119.619 119.300 0.050 0.000 2.437 467 C HA -0.241 4.189 4.460 -0.050 0.000 0.284 467 C C 2.791 177.672 174.990 -0.182 0.000 1.208 467 C CA 1.950 60.885 59.018 -0.139 0.000 1.764 467 C CB -1.161 26.655 27.740 0.126 0.000 2.039 467 C HN 0.708 nan 8.230 nan 0.000 0.444 468 E N -0.244 119.899 120.200 -0.094 0.000 2.132 468 E HA -0.265 4.055 4.350 -0.050 0.000 0.218 468 E C 2.170 178.559 176.600 -0.352 0.000 1.058 468 E CA 1.817 58.115 56.400 -0.171 0.000 0.882 468 E CB -0.755 28.886 29.700 -0.099 0.000 0.774 468 E HN 0.806 nan 8.360 nan 0.000 0.467 469 G N 1.509 110.120 108.800 -0.315 0.000 2.672 469 G HA2 -0.319 3.611 3.960 -0.050 0.000 0.218 469 G HA3 -0.319 3.611 3.960 -0.050 0.000 0.218 469 G C 1.451 176.131 174.900 -0.367 0.000 1.238 469 G CA 1.513 46.403 45.100 -0.350 0.000 0.791 469 G HN 0.097 nan 8.290 nan 0.000 0.606 470 M N 1.075 120.374 119.600 -0.502 0.000 2.358 470 M HA 0.001 4.451 4.480 -0.050 0.000 0.264 470 M C 2.900 178.726 176.300 -0.790 0.000 1.064 470 M CA 1.218 56.016 55.300 -0.836 0.000 1.093 470 M CB -0.861 30.801 32.600 -1.563 0.000 1.401 470 M HN 0.373 nan 8.290 nan 0.000 0.440 471 A N -0.489 122.082 122.820 -0.415 0.000 1.929 471 A HA -0.180 4.110 4.320 -0.050 0.000 0.216 471 A C 2.057 179.591 177.584 -0.083 0.000 1.176 471 A CA 0.986 52.948 52.037 -0.125 0.000 0.628 471 A CB -0.909 18.080 19.000 -0.018 0.000 0.816 471 A HN 0.479 nan 8.150 nan 0.000 0.444 472 Y N 0.905 121.051 120.300 -0.257 0.000 2.070 472 Y HA -0.204 4.309 4.550 -0.061 0.000 0.280 472 Y C 1.903 177.732 175.900 -0.117 0.000 1.148 472 Y CA 2.082 60.077 58.100 -0.174 0.000 1.125 472 Y CB -0.437 37.875 38.460 -0.246 0.000 0.975 472 Y HN 0.205 nan 8.280 nan 0.000 0.492 473 L N 0.303 121.411 121.223 -0.193 0.000 2.201 473 L HA -0.144 4.166 4.340 -0.050 0.000 0.212 473 L C 2.488 179.255 176.870 -0.172 0.000 1.105 473 L CA 1.587 56.290 54.840 -0.228 0.000 0.775 473 L CB -0.732 41.266 42.059 -0.102 0.000 0.913 473 L HN 0.377 nan 8.230 nan 0.000 0.440 474 E N 1.151 121.251 120.200 -0.166 0.000 2.038 474 E HA -0.315 4.005 4.350 -0.050 0.000 0.195 474 E C 2.076 178.653 176.600 -0.038 0.000 1.000 474 E CA 1.812 58.188 56.400 -0.039 0.000 0.803 474 E CB -0.063 29.683 29.700 0.078 0.000 0.750 474 E HN 0.522 nan 8.360 nan 0.000 0.448 475 E N -0.278 119.877 120.200 -0.075 0.000 2.216 475 E HA -0.057 4.263 4.350 -0.050 0.000 0.192 475 E C 1.632 178.145 176.600 -0.144 0.000 0.988 475 E CA 0.625 56.979 56.400 -0.076 0.000 0.834 475 E CB -0.098 29.574 29.700 -0.047 0.000 0.772 475 E HN 0.368 nan 8.360 nan 0.000 0.479 476 A N 0.383 123.042 122.820 -0.269 0.000 2.264 476 A HA -0.025 4.265 4.320 -0.050 0.000 0.207 476 A C 0.923 178.414 177.584 -0.156 0.000 1.196 476 A CA 0.511 52.361 52.037 -0.312 0.000 0.778 476 A CB -1.054 17.647 19.000 -0.499 0.000 0.779 476 A HN 0.471 nan 8.150 nan 0.000 0.483 477 C N -0.702 118.536 119.300 -0.102 0.000 2.977 477 C HA -0.077 4.353 4.460 -0.050 0.000 0.252 477 C C 0.227 175.193 174.990 -0.041 0.000 1.310 477 C CA 0.569 59.558 59.018 -0.047 0.000 2.393 477 C CB -2.914 24.805 27.740 -0.036 0.000 1.512 477 C HN 0.468 nan 8.230 nan 0.000 0.453 478 V N 4.289 124.183 119.914 -0.034 0.000 2.668 478 V HA 0.491 4.581 4.120 -0.050 0.000 0.304 478 V C -0.096 176.018 176.094 0.033 0.000 1.071 478 V CA -0.622 61.674 62.300 -0.007 0.000 0.894 478 V CB 1.970 33.787 31.823 -0.010 0.000 1.008 478 V HN 0.319 nan 8.190 nan 0.000 0.425 479 I N 4.543 125.143 120.570 0.050 0.000 2.307 479 I HA 0.261 4.401 4.170 -0.050 0.000 0.287 479 I C 0.313 176.505 176.117 0.125 0.000 1.054 479 I CA -0.413 60.942 61.300 0.092 0.000 1.218 479 I CB 0.298 38.344 38.000 0.077 0.000 1.398 479 I HN 0.647 nan 8.210 nan 0.000 0.475 480 H N 7.546 126.650 119.070 0.056 0.000 3.145 480 H HA 0.136 4.692 4.556 0.000 0.000 0.263 480 H C 0.439 175.803 175.328 0.061 0.000 1.057 480 H CA 0.262 56.361 56.048 0.084 0.000 1.477 480 H CB 0.439 30.234 29.762 0.056 0.000 1.529 480 H HN 0.399 nan 8.280 nan 0.000 0.508 481 R N 3.701 124.372 120.500 0.285 0.000 3.298 481 R HA 0.046 4.357 4.340 -0.050 0.000 0.249 481 R C -0.360 176.062 176.300 0.205 0.000 1.563 481 R CA 0.182 56.331 56.100 0.082 0.000 1.378 481 R CB 0.010 30.157 30.300 -0.256 0.000 1.250 481 R HN 0.512 nan 8.270 nan 0.000 0.580 482 D N 0.190 120.783 120.400 0.322 0.000 4.404 482 D HA -0.045 4.566 4.640 -0.050 0.000 0.212 482 D C -1.455 174.762 176.300 -0.138 0.000 1.442 482 D CA -0.314 53.770 54.000 0.140 0.000 1.053 482 D CB -0.022 40.873 40.800 0.158 0.000 1.282 482 D HN 0.029 nan 8.370 nan 0.000 0.916 483 L N 1.574 122.574 121.223 -0.372 0.000 2.407 483 L HA 0.768 5.078 4.340 -0.050 0.000 0.282 483 L C -0.546 176.239 176.870 -0.142 0.000 1.110 483 L CA 0.367 54.942 54.840 -0.443 0.000 0.863 483 L CB -0.014 41.908 42.059 -0.228 0.000 1.207 483 L HN 0.282 nan 8.230 nan 0.000 0.454 484 A N 3.995 126.707 122.820 -0.180 0.000 2.602 484 A HA 0.775 5.065 4.320 -0.050 0.000 0.290 484 A C 0.803 178.341 177.584 -0.076 0.000 1.114 484 A CA -0.203 51.694 52.037 -0.233 0.000 0.683 484 A CB 0.576 19.082 19.000 -0.824 0.000 1.281 484 A HN 0.990 nan 8.150 nan 0.000 0.416 485 A N 0.720 123.564 122.820 0.039 0.000 1.884 485 A HA -0.235 4.055 4.320 -0.050 0.000 0.219 485 A C 1.928 179.525 177.584 0.022 0.000 1.197 485 A CA 2.453 54.547 52.037 0.094 0.000 0.637 485 A CB -0.742 18.370 19.000 0.187 0.000 0.827 485 A HN 1.262 nan 8.150 nan 0.000 0.450 486 R N -0.657 119.813 120.500 -0.049 0.000 2.377 486 R HA -0.037 4.273 4.340 -0.050 0.000 0.207 486 R C 0.568 176.839 176.300 -0.047 0.000 1.075 486 R CA 1.568 57.636 56.100 -0.053 0.000 1.035 486 R CB -0.356 29.878 30.300 -0.109 0.000 0.857 486 R HN 0.563 nan 8.270 nan 0.000 0.475 487 N N -0.360 118.316 118.700 -0.039 0.000 2.360 487 N HA 0.063 4.773 4.740 -0.050 0.000 0.211 487 N C 0.076 175.597 175.510 0.019 0.000 1.147 487 N CA 0.118 53.172 53.050 0.008 0.000 0.866 487 N CB 0.287 38.809 38.487 0.058 0.000 1.206 487 N HN 0.079 nan 8.380 nan 0.000 0.478 488 C N 1.613 120.920 119.300 0.011 0.000 2.639 488 C HA 0.503 4.933 4.460 -0.050 0.000 0.360 488 C C 0.725 175.707 174.990 -0.014 0.000 1.351 488 C CA -0.478 58.542 59.018 0.003 0.000 2.408 488 C CB -0.025 27.730 27.740 0.024 0.000 2.517 488 C HN 0.209 nan 8.230 nan 0.000 0.696 489 L N 0.510 121.712 121.223 -0.036 0.000 2.376 489 L HA 0.676 4.986 4.340 -0.050 0.000 0.258 489 L C -0.884 175.936 176.870 -0.084 0.000 1.013 489 L CA -0.639 54.163 54.840 -0.065 0.000 0.822 489 L CB 1.728 43.730 42.059 -0.095 0.000 1.388 489 L HN 0.362 nan 8.230 nan 0.000 0.413 490 V N 0.610 120.444 119.914 -0.133 0.000 2.435 490 V HA 0.771 4.861 4.120 -0.050 0.000 0.290 490 V C 0.376 176.384 176.094 -0.144 0.000 1.030 490 V CA -0.004 62.175 62.300 -0.201 0.000 0.881 490 V CB 1.155 32.693 31.823 -0.476 0.000 0.983 490 V HN 1.000 nan 8.190 nan 0.000 0.445 491 G N 2.849 111.599 108.800 -0.083 0.000 3.190 491 G HA2 0.271 4.202 3.960 -0.050 0.000 0.191 491 G HA3 0.271 4.202 3.960 -0.050 0.000 0.191 491 G C -0.255 174.681 174.900 0.061 0.000 1.523 491 G CA -0.340 44.740 45.100 -0.033 0.000 0.842 491 G HN 0.546 nan 8.290 nan 0.000 0.782 492 E N 2.382 122.592 120.200 0.016 0.000 3.057 492 E HA 0.185 4.505 4.350 -0.050 0.000 0.314 492 E C 0.030 176.651 176.600 0.035 0.000 1.433 492 E CA 0.266 56.687 56.400 0.034 0.000 1.546 492 E CB -0.777 28.933 29.700 0.017 0.000 1.224 492 E HN 0.548 nan 8.360 nan 0.000 0.483 493 N N 1.954 120.682 118.700 0.047 0.000 2.593 493 N HA -0.225 4.486 4.740 -0.050 0.000 0.269 493 N C -0.256 175.247 175.510 -0.012 0.000 1.356 493 N CA 0.418 53.474 53.050 0.011 0.000 0.884 493 N CB -0.616 37.881 38.487 0.018 0.000 0.913 493 N HN 0.250 nan 8.380 nan 0.000 0.497 494 Q N -2.445 117.330 119.800 -0.041 0.000 2.053 494 Q HA -0.242 4.068 4.340 -0.050 0.000 0.165 494 Q C 0.398 176.389 176.000 -0.016 0.000 0.626 494 Q CA 2.205 57.997 55.803 -0.018 0.000 1.516 494 Q CB -1.915 26.831 28.738 0.013 0.000 1.713 494 Q HN 0.855 nan 8.270 nan 0.000 0.786 495 V N 2.607 122.511 119.914 -0.016 0.000 2.617 495 V HA 0.032 4.123 4.120 -0.050 0.000 0.304 495 V C 0.765 176.844 176.094 -0.025 0.000 1.040 495 V CA 0.453 62.747 62.300 -0.010 0.000 1.149 495 V CB 0.329 32.148 31.823 -0.007 0.000 0.914 495 V HN 0.100 nan 8.190 nan 0.000 0.487 496 I N 4.710 125.274 120.570 -0.010 0.000 2.389 496 I HA 0.556 4.696 4.170 -0.050 0.000 0.288 496 I C 0.025 176.131 176.117 -0.019 0.000 0.999 496 I CA -0.655 60.635 61.300 -0.016 0.000 1.129 496 I CB 1.314 39.322 38.000 0.014 0.000 1.288 496 I HN 0.671 nan 8.210 nan 0.000 0.444 497 K N 4.387 124.764 120.400 -0.037 0.000 2.259 497 K HA 0.747 5.037 4.320 -0.050 0.000 0.249 497 K C -0.889 175.668 176.600 -0.072 0.000 0.942 497 K CA -0.779 55.476 56.287 -0.052 0.000 0.816 497 K CB 3.125 35.599 32.500 -0.043 0.000 1.155 497 K HN 0.291 nan 8.250 nan 0.000 0.428 498 V N 1.433 121.272 119.914 -0.126 0.000 2.612 498 V HA 0.459 4.549 4.120 -0.050 0.000 0.301 498 V C 0.186 176.150 176.094 -0.217 0.000 1.046 498 V CA -0.446 61.762 62.300 -0.152 0.000 0.946 498 V CB 1.310 33.009 31.823 -0.206 0.000 1.003 498 V HN 1.044 nan 8.190 nan 0.000 0.459 499 S N 0.625 116.287 115.700 -0.064 0.000 2.880 499 S HA 0.499 4.939 4.470 -0.050 0.000 0.308 499 S C -0.335 174.429 174.600 0.274 0.000 1.195 499 S CA -0.103 58.161 58.200 0.107 0.000 0.866 499 S CB 1.749 64.925 63.200 -0.041 0.000 1.254 499 S HN 0.709 nan 8.310 nan 0.000 0.571 500 D N 0.075 120.591 120.400 0.194 0.000 3.070 500 D HA -0.143 4.467 4.640 -0.050 0.000 0.220 500 D C 0.248 176.568 176.300 0.032 0.000 1.176 500 D CA 1.570 55.618 54.000 0.079 0.000 0.924 500 D CB -1.929 38.907 40.800 0.060 0.000 1.124 500 D HN 0.585 nan 8.370 nan 0.000 0.411 501 F N -0.520 119.188 119.950 -0.403 0.000 2.234 501 F HA 0.562 5.077 4.527 -0.020 0.000 0.292 501 F C 1.485 177.104 175.800 -0.301 0.000 1.187 501 F CA -0.007 57.549 58.000 -0.740 0.000 1.128 501 F CB 0.212 38.681 39.000 -0.885 0.000 1.507 501 F HN 0.138 nan 8.300 nan 0.000 0.512 522 V N 0.413 120.386 119.914 0.098 0.000 2.594 522 V HA -0.256 3.834 4.120 -0.050 0.000 0.253 522 V C 2.305 178.311 176.094 -0.146 0.000 1.069 522 V CA 1.745 64.020 62.300 -0.042 0.000 1.082 522 V CB -0.320 31.328 31.823 -0.292 0.000 0.680 522 V HN 0.335 nan 8.190 nan 0.000 0.469 523 K N -0.822 119.496 120.400 -0.137 0.000 2.059 523 K HA -0.232 4.058 4.320 -0.050 0.000 0.212 523 K C 1.909 178.299 176.600 -0.348 0.000 1.050 523 K CA 2.087 58.111 56.287 -0.438 0.000 0.927 523 K CB -0.224 31.971 32.500 -0.508 0.000 0.714 523 K HN 0.551 nan 8.250 nan 0.000 0.447 524 W N 0.686 121.998 121.300 0.020 0.000 3.139 524 W HA 0.189 4.860 4.660 0.019 0.000 0.260 524 W C 1.016 177.613 176.519 0.130 0.000 1.312 524 W CA -0.335 57.099 57.345 0.149 0.000 1.606 524 W CB -0.080 29.488 29.460 0.180 0.000 1.118 524 W HN 0.041 nan 8.180 nan 0.000 0.675 525 A N 1.186 124.147 122.820 0.235 0.000 2.292 525 A HA 0.369 4.659 4.320 -0.050 0.000 0.265 525 A C 0.574 177.964 177.584 -0.323 0.000 1.133 525 A CA 0.178 52.277 52.037 0.102 0.000 0.807 525 A CB 0.181 19.326 19.000 0.242 0.000 1.102 525 A HN 0.054 nan 8.150 nan 0.000 0.502 526 S N -1.161 114.129 115.700 -0.684 0.000 2.648 526 S HA 0.603 5.043 4.470 -0.050 0.000 0.305 526 S C -2.383 171.136 174.600 -1.801 0.000 1.094 526 S CA -1.301 56.119 58.200 -1.301 0.000 0.983 526 S CB 1.441 64.262 63.200 -0.632 0.000 1.101 526 S HN 0.313 nan 8.310 nan 0.000 0.514 527 P HA -0.182 nan 4.420 nan 0.000 0.218 527 P C 0.189 176.969 177.300 -0.866 0.000 1.154 527 P CA 1.594 63.954 63.100 -1.234 0.000 0.872 527 P CB -0.192 31.216 31.700 -0.487 0.000 0.790 528 E N -1.515 118.351 120.200 -0.557 0.000 2.320 528 E HA 0.095 4.415 4.350 -0.050 0.000 0.189 528 E C 0.783 177.202 176.600 -0.302 0.000 1.100 528 E CA 0.124 56.389 56.400 -0.224 0.000 1.009 528 E CB -0.542 29.044 29.700 -0.191 0.000 1.145 528 E HN 0.114 nan 8.360 nan 0.000 0.454 529 V N -0.962 118.618 119.914 -0.557 0.000 3.408 529 V HA 0.117 4.207 4.120 -0.050 0.000 0.263 529 V C 1.021 177.045 176.094 -0.118 0.000 1.503 529 V CA 0.142 62.172 62.300 -0.450 0.000 1.046 529 V CB -0.186 31.235 31.823 -0.670 0.000 0.851 529 V HN 0.356 nan 8.190 nan 0.000 0.435 530 F N 1.492 121.327 119.950 -0.193 0.000 2.074 530 F HA -0.098 4.395 4.527 -0.056 0.000 0.290 530 F C 2.761 178.463 175.800 -0.163 0.000 1.118 530 F CA 1.194 59.091 58.000 -0.172 0.000 1.199 530 F CB -0.657 38.224 39.000 -0.198 0.000 1.012 530 F HN 0.202 nan 8.300 nan 0.000 0.472 531 S N 0.203 115.891 115.700 -0.019 0.000 2.368 531 S HA -0.105 4.335 4.470 -0.050 0.000 0.224 531 S C 1.482 175.807 174.600 -0.458 0.000 1.029 531 S CA 1.137 59.160 58.200 -0.295 0.000 0.988 531 S CB -0.808 62.111 63.200 -0.468 0.000 0.838 531 S HN 0.290 nan 8.310 nan 0.000 0.462 532 F N 0.518 120.420 119.950 -0.079 0.000 2.557 532 F HA 0.412 4.908 4.527 -0.052 0.000 0.278 532 F C 1.193 176.969 175.800 -0.040 0.000 1.051 532 F CA 0.105 58.069 58.000 -0.060 0.000 1.357 532 F CB -0.192 38.762 39.000 -0.077 0.000 1.104 532 F HN 0.030 nan 8.300 nan 0.000 0.654 533 S N 0.395 116.161 115.700 0.109 0.000 4.035 533 S HA -0.185 4.255 4.470 -0.050 0.000 0.339 533 S C 0.421 175.100 174.600 0.132 0.000 1.040 533 S CA 0.061 58.304 58.200 0.073 0.000 0.972 533 S CB -1.269 62.034 63.200 0.171 0.000 0.855 533 S HN 0.485 nan 8.310 nan 0.000 0.496 534 R N 1.360 121.865 120.500 0.008 0.000 3.472 534 R HA 0.279 4.590 4.340 -0.050 0.000 0.322 534 R C -0.265 176.027 176.300 -0.014 0.000 1.330 534 R CA -0.385 55.722 56.100 0.012 0.000 1.387 534 R CB -0.055 30.182 30.300 -0.104 0.000 1.446 534 R HN 0.347 nan 8.270 nan 0.000 0.628 535 Y N 0.187 120.491 120.300 0.007 0.000 2.641 535 Y HA -0.141 4.374 4.550 -0.058 0.000 0.351 535 Y C 1.303 177.212 175.900 0.016 0.000 1.269 535 Y CA 1.238 59.350 58.100 0.020 0.000 1.485 535 Y CB 0.647 39.136 38.460 0.048 0.000 1.364 535 Y HN 0.456 nan 8.280 nan 0.000 0.651 536 S N -2.283 113.539 115.700 0.204 0.000 2.663 536 S HA 0.211 4.652 4.470 -0.050 0.000 0.215 536 S C 0.439 175.119 174.600 0.133 0.000 0.758 536 S CA -0.095 58.180 58.200 0.124 0.000 0.967 536 S CB -0.265 62.967 63.200 0.054 0.000 1.586 536 S HN 0.973 nan 8.310 nan 0.000 0.506 537 S N 1.673 117.485 115.700 0.188 0.000 1.998 537 S HA -0.322 4.118 4.470 -0.050 0.000 0.225 537 S C 1.366 176.114 174.600 0.248 0.000 1.062 537 S CA 1.963 60.296 58.200 0.221 0.000 1.630 537 S CB -1.474 61.825 63.200 0.165 0.000 2.147 537 S HN 0.652 nan 8.310 nan 0.000 0.569 538 K N 1.087 121.575 120.400 0.146 0.000 2.361 538 K HA 0.144 4.435 4.320 -0.050 0.000 0.196 538 K C 2.210 178.897 176.600 0.144 0.000 1.039 538 K CA 1.059 57.399 56.287 0.088 0.000 1.001 538 K CB -0.156 32.369 32.500 0.042 0.000 0.795 538 K HN 0.770 nan 8.250 nan 0.000 0.495 539 S N 1.353 117.147 115.700 0.157 0.000 2.402 539 S HA -0.134 4.306 4.470 -0.050 0.000 0.229 539 S C 1.477 176.226 174.600 0.249 0.000 1.021 539 S CA 1.097 59.374 58.200 0.128 0.000 0.974 539 S CB -0.087 63.176 63.200 0.104 0.000 0.800 539 S HN 0.154 nan 8.310 nan 0.000 0.484 540 D N 1.695 122.291 120.400 0.326 0.000 2.110 540 D HA 0.028 4.639 4.640 -0.050 0.000 0.202 540 D C 2.196 178.775 176.300 0.463 0.000 0.975 540 D CA 0.998 55.241 54.000 0.405 0.000 0.839 540 D CB -0.689 40.359 40.800 0.414 0.000 0.996 540 D HN 0.243 nan 8.370 nan 0.000 0.464 541 V N 1.308 121.413 119.914 0.319 0.000 2.409 541 V HA -0.268 3.822 4.120 -0.050 0.000 0.261 541 V C 2.059 178.321 176.094 0.281 0.000 1.099 541 V CA 1.649 63.974 62.300 0.042 0.000 1.100 541 V CB -0.371 31.315 31.823 -0.228 0.000 0.677 541 V HN 0.396 nan 8.190 nan 0.000 0.460 542 W N 0.689 122.107 121.300 0.195 0.000 2.452 542 W HA -0.085 4.535 4.660 -0.066 0.000 0.313 542 W C 2.629 179.378 176.519 0.384 0.000 1.176 542 W CA 1.581 59.095 57.345 0.282 0.000 1.350 542 W CB -0.589 29.007 29.460 0.228 0.000 1.148 542 W HN 0.337 nan 8.180 nan 0.000 0.498 543 S N 1.009 117.147 115.700 0.730 0.000 2.440 543 S HA -0.244 4.196 4.470 -0.050 0.000 0.240 543 S C 1.490 176.470 174.600 0.633 0.000 1.014 543 S CA 1.537 60.141 58.200 0.674 0.000 0.980 543 S CB -0.889 62.614 63.200 0.506 0.000 0.775 543 S HN 0.296 nan 8.310 nan 0.000 0.499 544 F N 2.419 122.605 119.950 0.394 0.000 2.325 544 F HA 0.179 4.641 4.527 -0.108 0.000 0.299 544 F C 2.009 177.968 175.800 0.265 0.000 1.090 544 F CA 0.556 58.746 58.000 0.318 0.000 1.392 544 F CB -0.850 38.365 39.000 0.358 0.000 1.053 544 F HN 0.155 nan 8.300 nan 0.000 0.521 545 G N 0.126 109.062 108.800 0.227 0.000 2.456 545 G HA2 -0.147 3.784 3.960 -0.050 0.000 0.213 545 G HA3 -0.147 3.784 3.960 -0.050 0.000 0.213 545 G C 1.759 176.896 174.900 0.394 0.000 1.215 545 G CA 1.013 46.139 45.100 0.042 0.000 0.805 545 G HN 0.234 nan 8.290 nan 0.000 0.537 546 V N 1.378 121.656 119.914 0.607 0.000 2.278 546 V HA -0.252 3.838 4.120 -0.050 0.000 0.251 546 V C 2.696 179.076 176.094 0.478 0.000 1.062 546 V CA 1.988 64.527 62.300 0.398 0.000 1.038 546 V CB -0.725 31.175 31.823 0.128 0.000 0.646 546 V HN 0.413 nan 8.190 nan 0.000 0.447 547 L N -1.028 120.529 121.223 0.557 0.000 1.956 547 L HA -0.309 4.001 4.340 -0.050 0.000 0.216 547 L C 2.557 179.595 176.870 0.280 0.000 1.073 547 L CA 2.452 57.575 54.840 0.472 0.000 0.762 547 L CB -0.310 41.952 42.059 0.339 0.000 0.889 547 L HN 0.280 nan 8.230 nan 0.000 0.433 548 M N -1.296 118.338 119.600 0.057 0.000 2.190 548 M HA -0.366 4.085 4.480 -0.050 0.000 0.252 548 M C 2.001 178.381 176.300 0.133 0.000 1.076 548 M CA 2.906 58.184 55.300 -0.037 0.000 1.079 548 M CB -0.753 31.650 32.600 -0.329 0.000 1.303 548 M HN 0.598 nan 8.290 nan 0.000 0.412 549 W N 1.363 122.665 121.300 0.003 0.000 2.285 549 W HA -0.317 4.304 4.660 -0.066 0.000 0.333 549 W C 2.114 178.680 176.519 0.078 0.000 1.290 549 W CA 2.540 59.889 57.345 0.007 0.000 1.234 549 W CB -0.773 28.675 29.460 -0.020 0.000 1.154 549 W HN 0.297 nan 8.180 nan 0.000 0.463 550 E N -0.420 119.933 120.200 0.255 0.000 2.095 550 E HA -0.375 3.945 4.350 -0.050 0.000 0.212 550 E C 2.035 178.606 176.600 -0.049 0.000 1.044 550 E CA 2.462 58.901 56.400 0.064 0.000 0.857 550 E CB -1.230 28.655 29.700 0.308 0.000 0.764 550 E HN 0.256 nan 8.360 nan 0.000 0.462 551 V N 0.924 120.881 119.914 0.072 0.000 2.223 551 V HA -0.334 3.756 4.120 -0.050 0.000 0.253 551 V C 2.161 178.197 176.094 -0.096 0.000 1.061 551 V CA 2.475 64.785 62.300 0.016 0.000 1.035 551 V CB -0.659 31.248 31.823 0.141 0.000 0.653 551 V HN 0.180 nan 8.190 nan 0.000 0.454 552 F N 1.175 120.984 119.950 -0.236 0.000 2.069 552 F HA -0.138 4.353 4.527 -0.060 0.000 0.298 552 F C 2.347 177.932 175.800 -0.358 0.000 1.113 552 F CA 1.609 59.452 58.000 -0.262 0.000 1.214 552 F CB -1.122 37.749 39.000 -0.214 0.000 0.978 552 F HN 0.305 nan 8.300 nan 0.000 0.474 553 S N 0.910 116.378 115.700 -0.387 0.000 3.544 553 S HA 0.039 4.480 4.470 -0.050 0.000 0.227 553 S C 0.144 174.525 174.600 -0.366 0.000 1.387 553 S CA -0.334 57.566 58.200 -0.500 0.000 1.182 553 S CB -1.604 60.940 63.200 -1.094 0.000 1.243 553 S HN 0.453 nan 8.310 nan 0.000 0.467 554 E N 1.310 121.320 120.200 -0.316 0.000 1.655 554 E HA -0.186 4.134 4.350 -0.050 0.000 0.169 554 E C 0.855 177.302 176.600 -0.255 0.000 1.169 554 E CA 0.525 56.705 56.400 -0.367 0.000 0.560 554 E CB -1.960 27.530 29.700 -0.351 0.000 1.032 554 E HN 1.116 nan 8.360 nan 0.000 0.273 555 G N 0.843 109.529 108.800 -0.191 0.000 2.341 555 G HA2 -0.312 3.618 3.960 -0.050 0.000 0.278 555 G HA3 -0.312 3.618 3.960 -0.050 0.000 0.278 555 G C -0.251 174.653 174.900 0.006 0.000 1.111 555 G CA 0.192 45.257 45.100 -0.059 0.000 0.982 555 G HN 0.262 nan 8.290 nan 0.000 0.502 556 K N -0.342 120.054 120.400 -0.007 0.000 2.207 556 K HA 0.574 4.864 4.320 -0.050 0.000 0.255 556 K C 0.658 177.497 176.600 0.398 0.000 0.941 556 K CA -1.081 55.282 56.287 0.128 0.000 0.825 556 K CB 1.918 34.448 32.500 0.050 0.000 1.119 556 K HN 0.220 nan 8.250 nan 0.000 0.430 557 I N 5.550 126.310 120.570 0.318 0.000 2.517 557 I HA 0.043 4.183 4.170 -0.050 0.000 0.285 557 I C -1.784 174.409 176.117 0.128 0.000 1.106 557 I CA -1.534 59.923 61.300 0.263 0.000 1.402 557 I CB 0.542 38.650 38.000 0.180 0.000 1.399 557 I HN 0.286 nan 8.210 nan 0.000 0.535 558 P HA 0.111 nan 4.420 nan 0.000 0.284 558 P C -1.009 175.925 177.300 -0.610 0.000 1.253 558 P CA -0.054 62.420 63.100 -1.043 0.000 0.800 558 P CB 0.534 31.355 31.700 -1.464 0.000 0.961 559 Y N -1.364 118.663 120.300 -0.454 0.000 3.790 559 Y HA -0.238 4.277 4.550 -0.057 0.000 0.226 559 Y C 1.605 177.422 175.900 -0.138 0.000 1.257 559 Y CA 0.938 58.885 58.100 -0.255 0.000 1.765 559 Y CB -2.635 35.628 38.460 -0.328 0.000 1.552 559 Y HN 0.440 nan 8.280 nan 0.000 0.650 560 E N 1.498 121.694 120.200 -0.006 0.000 1.998 560 E HA -0.179 4.141 4.350 -0.050 0.000 0.196 560 E C 0.852 177.473 176.600 0.035 0.000 1.003 560 E CA 1.161 57.582 56.400 0.034 0.000 0.829 560 E CB -0.105 29.629 29.700 0.057 0.000 0.777 560 E HN 0.476 nan 8.360 nan 0.000 0.460 561 N N 1.839 120.560 118.700 0.034 0.000 3.085 561 N HA 0.005 4.715 4.740 -0.050 0.000 0.313 561 N C -0.843 174.671 175.510 0.008 0.000 1.277 561 N CA 0.612 53.674 53.050 0.020 0.000 1.150 561 N CB -0.195 38.302 38.487 0.016 0.000 1.437 561 N HN 0.132 nan 8.380 nan 0.000 0.558 562 R N -0.947 119.560 120.500 0.011 0.000 2.604 562 R HA 0.240 4.550 4.340 -0.050 0.000 0.270 562 R C -0.860 175.428 176.300 -0.019 0.000 1.052 562 R CA -0.519 55.580 56.100 -0.002 0.000 0.902 562 R CB 1.544 31.861 30.300 0.029 0.000 1.233 562 R HN -0.052 nan 8.270 nan 0.000 0.455 563 S N 1.067 116.743 115.700 -0.040 0.000 2.537 563 S HA 0.129 4.569 4.470 -0.050 0.000 0.275 563 S C 0.917 175.463 174.600 -0.090 0.000 1.272 563 S CA -0.619 57.549 58.200 -0.052 0.000 1.050 563 S CB 0.548 63.719 63.200 -0.048 0.000 0.961 563 S HN 0.577 nan 8.310 nan 0.000 0.496 564 N N 2.898 121.538 118.700 -0.099 0.000 2.060 564 N HA -0.113 4.597 4.740 -0.050 0.000 0.195 564 N C 0.715 176.118 175.510 -0.179 0.000 1.028 564 N CA 1.369 54.323 53.050 -0.159 0.000 0.861 564 N CB -0.548 37.866 38.487 -0.122 0.000 1.029 564 N HN 0.514 nan 8.380 nan 0.000 0.428 565 S N 0.808 116.435 115.700 -0.122 0.000 3.227 565 S HA 0.088 4.529 4.470 -0.050 0.000 0.249 565 S C 0.985 175.525 174.600 -0.100 0.000 1.322 565 S CA 0.031 58.165 58.200 -0.109 0.000 1.253 565 S CB 0.058 63.213 63.200 -0.075 0.000 1.076 565 S HN 0.444 nan 8.310 nan 0.000 0.471 566 E N -0.436 119.691 120.200 -0.122 0.000 2.476 566 E HA -0.065 4.255 4.350 -0.050 0.000 0.267 566 E C 1.255 177.783 176.600 -0.121 0.000 1.111 566 E CA 0.281 56.623 56.400 -0.098 0.000 1.903 566 E CB -0.511 29.144 29.700 -0.074 0.000 3.037 566 E HN 0.144 nan 8.360 nan 0.000 1.041 567 V N 2.034 121.858 119.914 -0.150 0.000 2.257 567 V HA -0.388 3.702 4.120 -0.050 0.000 0.257 567 V C 2.392 178.329 176.094 -0.261 0.000 1.077 567 V CA 2.316 64.495 62.300 -0.202 0.000 1.063 567 V CB -0.942 30.672 31.823 -0.349 0.000 0.664 567 V HN 0.284 nan 8.190 nan 0.000 0.450 568 V N -0.384 119.317 119.914 -0.355 0.000 2.219 568 V HA -0.395 3.695 4.120 -0.050 0.000 0.248 568 V C 2.395 178.407 176.094 -0.137 0.000 1.053 568 V CA 2.615 64.695 62.300 -0.367 0.000 1.009 568 V CB -0.751 30.862 31.823 -0.351 0.000 0.636 568 V HN 0.734 nan 8.190 nan 0.000 0.445 569 E N 0.177 120.319 120.200 -0.096 0.000 2.045 569 E HA -0.352 3.968 4.350 -0.050 0.000 0.212 569 E C 1.980 178.583 176.600 0.006 0.000 1.039 569 E CA 2.214 58.592 56.400 -0.037 0.000 0.860 569 E CB -0.367 29.305 29.700 -0.046 0.000 0.776 569 E HN 0.666 nan 8.360 nan 0.000 0.467 570 D N 0.105 120.511 120.400 0.010 0.000 2.248 570 D HA -0.246 4.364 4.640 -0.050 0.000 0.189 570 D C 2.110 178.540 176.300 0.216 0.000 1.011 570 D CA 2.130 56.187 54.000 0.096 0.000 0.868 570 D CB -0.437 40.459 40.800 0.160 0.000 0.931 570 D HN 0.408 nan 8.370 nan 0.000 0.449 571 I N 0.847 121.509 120.570 0.154 0.000 2.617 571 I HA -0.142 3.998 4.170 -0.050 0.000 0.256 571 I C 2.449 178.657 176.117 0.151 0.000 1.167 571 I CA 0.355 61.748 61.300 0.156 0.000 1.469 571 I CB -0.070 37.975 38.000 0.075 0.000 1.098 571 I HN -0.141 nan 8.210 nan 0.000 0.436 572 S N 0.728 116.489 115.700 0.101 0.000 2.356 572 S HA -0.201 4.239 4.470 -0.050 0.000 0.223 572 S C 2.248 176.902 174.600 0.090 0.000 1.032 572 S CA 2.093 60.347 58.200 0.091 0.000 1.005 572 S CB -0.740 62.492 63.200 0.052 0.000 0.867 572 S HN 0.656 nan 8.310 nan 0.000 0.449 573 T N -0.537 114.069 114.554 0.086 0.000 2.652 573 T HA 0.126 4.447 4.350 -0.050 0.000 0.267 573 T C 1.491 176.255 174.700 0.107 0.000 1.039 573 T CA 1.532 63.680 62.100 0.080 0.000 1.153 573 T CB -0.626 68.284 68.868 0.070 0.000 0.863 573 T HN 0.648 nan 8.240 nan 0.000 0.428 574 G N 0.360 109.250 108.800 0.149 0.000 3.584 574 G HA2 0.144 4.074 3.960 -0.050 0.000 0.223 574 G HA3 0.144 4.074 3.960 -0.050 0.000 0.223 574 G C -0.426 174.594 174.900 0.199 0.000 0.932 574 G CA -0.466 44.730 45.100 0.160 0.000 1.111 574 G HN 0.524 nan 8.290 nan 0.000 0.689 575 F N 2.847 122.833 119.950 0.060 0.000 2.413 575 F HA 0.841 5.340 4.527 -0.046 0.000 0.359 575 F C 0.372 176.182 175.800 0.015 0.000 1.122 575 F CA -1.221 56.803 58.000 0.039 0.000 1.160 575 F CB 0.610 39.622 39.000 0.021 0.000 1.146 575 F HN 0.007 nan 8.300 nan 0.000 0.514 576 R N 4.326 124.494 120.500 -0.554 0.000 2.691 576 R HA 0.537 4.848 4.340 -0.050 0.000 0.259 576 R C -0.833 174.738 176.300 -1.215 0.000 1.048 576 R CA -1.050 54.591 56.100 -0.764 0.000 1.086 576 R CB 0.706 30.848 30.300 -0.264 0.000 1.166 576 R HN 0.722 nan 8.270 nan 0.000 0.526 577 L N 3.213 123.655 121.223 -1.302 0.000 2.453 577 L HA 0.131 4.441 4.340 -0.050 0.000 0.272 577 L C 0.288 176.931 176.870 -0.379 0.000 1.182 577 L CA -0.244 53.874 54.840 -1.204 0.000 0.858 577 L CB -0.080 40.889 42.059 -1.816 0.000 1.120 577 L HN 0.585 nan 8.230 nan 0.000 0.474 578 Y N 1.337 121.618 120.300 -0.031 0.000 2.410 578 Y HA -0.041 4.483 4.550 -0.044 0.000 0.356 578 Y C 0.383 176.536 175.900 0.421 0.000 1.259 578 Y CA -0.831 57.383 58.100 0.192 0.000 1.518 578 Y CB 0.069 38.630 38.460 0.168 0.000 1.350 578 Y HN 0.442 nan 8.280 nan 0.000 0.699 579 K N 3.321 124.016 120.400 0.492 0.000 2.262 579 K HA 0.304 4.594 4.320 -0.050 0.000 0.282 579 K C -2.660 174.216 176.600 0.461 0.000 1.066 579 K CA -2.154 54.364 56.287 0.386 0.000 0.901 579 K CB 0.367 32.761 32.500 -0.177 0.000 1.089 579 K HN 0.549 nan 8.250 nan 0.000 0.476 580 P HA -0.001 nan 4.420 nan 0.000 0.276 580 P C 0.015 177.415 177.300 0.167 0.000 1.243 580 P CA -0.168 63.057 63.100 0.208 0.000 0.768 580 P CB 1.070 32.678 31.700 -0.154 0.000 0.856 581 R N 3.907 124.488 120.500 0.135 0.000 2.227 581 R HA -0.232 4.078 4.340 -0.050 0.000 0.246 581 R C 1.770 178.135 176.300 0.109 0.000 1.119 581 R CA 1.848 58.002 56.100 0.089 0.000 0.930 581 R CB -1.749 28.581 30.300 0.050 0.000 0.912 581 R HN 0.323 nan 8.270 nan 0.000 0.435 582 L N 1.260 122.549 121.223 0.109 0.000 2.129 582 L HA -0.081 4.229 4.340 -0.050 0.000 0.212 582 L C 1.567 178.624 176.870 0.310 0.000 1.087 582 L CA 0.776 55.696 54.840 0.133 0.000 0.757 582 L CB -0.887 41.190 42.059 0.031 0.000 0.896 582 L HN 0.420 nan 8.230 nan 0.000 0.434 583 A N 0.240 123.298 122.820 0.398 0.000 2.546 583 A HA 0.223 4.514 4.320 -0.050 0.000 0.243 583 A C 0.587 178.293 177.584 0.202 0.000 1.063 583 A CA 0.151 52.379 52.037 0.318 0.000 0.757 583 A CB 0.088 19.127 19.000 0.065 0.000 0.991 583 A HN 0.235 nan 8.150 nan 0.000 0.503 584 S N 0.643 116.461 115.700 0.196 0.000 2.672 584 S HA 0.376 4.816 4.470 -0.050 0.000 0.276 584 S C 1.893 176.553 174.600 0.100 0.000 1.207 584 S CA 0.039 58.332 58.200 0.154 0.000 1.002 584 S CB 1.312 64.627 63.200 0.191 0.000 0.998 584 S HN 0.999 nan 8.310 nan 0.000 0.542 585 T N -0.620 113.978 114.554 0.074 0.000 2.803 585 T HA -0.177 4.144 4.350 -0.050 0.000 0.269 585 T C 0.997 175.600 174.700 -0.162 0.000 1.052 585 T CA 1.363 63.437 62.100 -0.043 0.000 1.136 585 T CB -0.447 68.371 68.868 -0.083 0.000 0.864 585 T HN 0.698 nan 8.240 nan 0.000 0.467 586 H N -0.294 118.799 119.070 0.038 0.000 2.553 586 H HA 0.373 4.898 4.556 -0.051 0.000 0.265 586 H C 2.066 177.391 175.328 -0.005 0.000 0.964 586 H CA 0.211 56.273 56.048 0.024 0.000 1.156 586 H CB 0.421 30.199 29.762 0.027 0.000 1.411 586 H HN 0.303 nan 8.280 nan 0.000 0.558 587 V N 0.090 120.035 119.914 0.051 0.000 2.300 587 V HA -0.222 3.868 4.120 -0.050 0.000 0.241 587 V C 1.936 177.917 176.094 -0.189 0.000 1.034 587 V CA 1.149 63.393 62.300 -0.093 0.000 1.021 587 V CB -0.617 31.095 31.823 -0.186 0.000 0.662 587 V HN 0.288 nan 8.190 nan 0.000 0.458 588 Y N 0.993 121.158 120.300 -0.225 0.000 2.538 588 Y HA -0.268 4.255 4.550 -0.045 0.000 0.287 588 Y C 2.501 178.243 175.900 -0.265 0.000 1.157 588 Y CA 1.544 59.505 58.100 -0.232 0.000 1.338 588 Y CB -0.141 38.242 38.460 -0.128 0.000 0.970 588 Y HN 0.409 nan 8.280 nan 0.000 0.564 589 Q N -0.462 119.261 119.800 -0.128 0.000 2.083 589 Q HA -0.143 4.167 4.340 -0.050 0.000 0.198 589 Q C 2.121 177.965 176.000 -0.260 0.000 0.969 589 Q CA 1.974 57.676 55.803 -0.167 0.000 0.838 589 Q CB -0.103 28.614 28.738 -0.035 0.000 0.900 589 Q HN 0.554 nan 8.270 nan 0.000 0.436 590 I N 0.008 120.470 120.570 -0.179 0.000 2.193 590 I HA -0.233 3.907 4.170 -0.050 0.000 0.240 590 I C 2.348 178.110 176.117 -0.592 0.000 1.084 590 I CA 0.884 62.081 61.300 -0.171 0.000 1.365 590 I CB -0.437 37.456 38.000 -0.179 0.000 1.064 590 I HN 0.166 nan 8.210 nan 0.000 0.410 591 M N 1.154 120.225 119.600 -0.882 0.000 2.153 591 M HA -0.284 4.166 4.480 -0.050 0.000 0.253 591 M C 1.842 176.770 176.300 -2.288 0.000 1.081 591 M CA 1.962 56.252 55.300 -1.683 0.000 1.076 591 M CB -0.752 30.866 32.600 -1.636 0.000 1.350 591 M HN 0.358 nan 8.290 nan 0.000 0.401 592 N N -1.324 116.596 118.700 -1.300 0.000 2.376 592 N HA -0.075 4.636 4.740 -0.050 0.000 0.177 592 N C 1.482 176.612 175.510 -0.633 0.000 1.024 592 N CA 0.873 53.451 53.050 -0.787 0.000 0.893 592 N CB -0.421 37.786 38.487 -0.466 0.000 0.980 592 N HN 0.486 nan 8.380 nan 0.000 0.439 593 H N 0.074 118.829 119.070 -0.525 0.000 2.457 593 H HA 0.067 4.592 4.556 -0.052 0.000 0.294 593 H C 1.825 176.904 175.328 -0.414 0.000 1.064 593 H CA 0.592 56.425 56.048 -0.358 0.000 1.330 593 H CB 0.020 29.609 29.762 -0.288 0.000 1.395 593 H HN 0.228 nan 8.280 nan 0.000 0.541 594 C N -0.490 118.472 119.300 -0.564 0.000 2.485 594 C HA -0.062 4.368 4.460 -0.050 0.000 0.278 594 C C 1.719 176.249 174.990 -0.766 0.000 1.356 594 C CA -0.135 58.519 59.018 -0.607 0.000 1.747 594 C CB -0.756 26.500 27.740 -0.807 0.000 2.001 594 C HN 0.637 nan 8.230 nan 0.000 0.501 595 W N 1.457 122.200 121.300 -0.929 0.000 3.325 595 W HA 0.300 4.921 4.660 -0.065 0.000 0.370 595 W C 0.543 176.570 176.519 -0.819 0.000 1.169 595 W CA -0.845 55.499 57.345 -1.668 0.000 1.874 595 W CB -0.911 27.702 29.460 -1.411 0.000 1.076 595 W HN 0.222 nan 8.180 nan 0.000 0.684 596 K N 1.038 121.308 120.400 -0.216 0.000 2.414 596 K HA -0.056 4.234 4.320 -0.050 0.000 0.272 596 K C 0.994 177.729 176.600 0.226 0.000 0.993 596 K CA 0.269 56.554 56.287 -0.003 0.000 0.964 596 K CB 1.288 33.792 32.500 0.008 0.000 0.925 596 K HN 0.128 nan 8.250 nan 0.000 0.487 597 E N 1.751 122.092 120.200 0.236 0.000 2.107 597 E HA -0.100 4.221 4.350 -0.050 0.000 0.191 597 E C -0.076 176.639 176.600 0.190 0.000 0.982 597 E CA 0.980 57.558 56.400 0.296 0.000 0.809 597 E CB 0.312 30.126 29.700 0.189 0.000 0.756 597 E HN 0.298 nan 8.360 nan 0.000 0.459 598 R N 0.464 121.036 120.500 0.120 0.000 2.390 598 R HA 0.122 4.433 4.340 -0.050 0.000 0.291 598 R C -2.009 174.333 176.300 0.069 0.000 1.070 598 R CA -1.509 54.633 56.100 0.069 0.000 1.014 598 R CB 0.696 31.022 30.300 0.043 0.000 1.007 598 R HN 0.001 nan 8.270 nan 0.000 0.466 599 P HA -0.265 nan 4.420 nan 0.000 0.208 599 P C 1.040 178.351 177.300 0.018 0.000 1.195 599 P CA 1.078 64.198 63.100 0.033 0.000 0.927 599 P CB 0.036 31.734 31.700 -0.002 0.000 0.778 600 E N 0.802 121.004 120.200 0.002 0.000 2.332 600 E HA -0.299 4.021 4.350 -0.050 0.000 0.223 600 E C 0.484 177.082 176.600 -0.003 0.000 1.095 600 E CA 2.284 58.681 56.400 -0.004 0.000 0.897 600 E CB -1.504 28.192 29.700 -0.006 0.000 0.763 600 E HN 0.408 nan 8.360 nan 0.000 0.464 601 D N 0.375 120.780 120.400 0.009 0.000 2.358 601 D HA 0.102 4.713 4.640 -0.050 0.000 0.224 601 D C 0.244 176.551 176.300 0.012 0.000 1.123 601 D CA -0.175 53.832 54.000 0.011 0.000 0.833 601 D CB -0.102 40.713 40.800 0.024 0.000 0.946 601 D HN 0.119 nan 8.370 nan 0.000 0.505 602 R N 1.354 121.853 120.500 -0.001 0.000 2.368 602 R HA 0.372 4.683 4.340 -0.050 0.000 0.302 602 R C -2.192 174.061 176.300 -0.078 0.000 1.002 602 R CA -1.534 54.550 56.100 -0.027 0.000 0.929 602 R CB 1.068 31.364 30.300 -0.006 0.000 1.073 602 R HN -0.073 nan 8.270 nan 0.000 0.464 603 P HA -0.062 nan 4.420 nan 0.000 0.287 603 P C -1.119 176.077 177.300 -0.174 0.000 1.282 603 P CA 0.027 63.027 63.100 -0.167 0.000 0.804 603 P CB 0.465 32.033 31.700 -0.221 0.000 1.323 604 A N -1.798 120.918 122.820 -0.173 0.000 2.393 604 A HA 0.471 4.761 4.320 -0.050 0.000 0.306 604 A C 0.478 177.963 177.584 -0.164 0.000 1.050 604 A CA -0.497 51.450 52.037 -0.150 0.000 0.724 604 A CB -0.031 18.938 19.000 -0.052 0.000 1.248 604 A HN 0.404 nan 8.150 nan 0.000 0.424 605 F N 1.653 121.555 119.950 -0.082 0.000 2.141 605 F HA -0.326 4.176 4.527 -0.041 0.000 0.300 605 F C 2.964 178.709 175.800 -0.092 0.000 1.079 605 F CA 2.595 60.516 58.000 -0.132 0.000 1.264 605 F CB -0.120 38.768 39.000 -0.187 0.000 1.011 605 F HN 0.709 nan 8.300 nan 0.000 0.487 606 S N 0.167 115.929 115.700 0.104 0.000 2.359 606 S HA -0.299 4.142 4.470 -0.050 0.000 0.224 606 S C 2.087 176.698 174.600 0.017 0.000 1.035 606 S CA 1.472 59.703 58.200 0.052 0.000 1.018 606 S CB -0.644 62.577 63.200 0.036 0.000 0.876 606 S HN 0.436 nan 8.310 nan 0.000 0.448 607 R N 0.714 121.204 120.500 -0.016 0.000 2.073 607 R HA 0.199 4.509 4.340 -0.050 0.000 0.229 607 R C 2.484 178.761 176.300 -0.038 0.000 1.120 607 R CA 1.108 57.185 56.100 -0.038 0.000 0.967 607 R CB -0.514 29.743 30.300 -0.071 0.000 0.862 607 R HN 0.471 nan 8.270 nan 0.000 0.436 608 L N 0.543 121.738 121.223 -0.047 0.000 2.021 608 L HA -0.281 4.029 4.340 -0.050 0.000 0.215 608 L C 2.324 179.218 176.870 0.039 0.000 1.074 608 L CA 1.030 55.861 54.840 -0.016 0.000 0.760 608 L CB -0.560 41.498 42.059 -0.002 0.000 0.889 608 L HN 0.258 nan 8.230 nan 0.000 0.433 609 L N -0.166 121.088 121.223 0.051 0.000 2.012 609 L HA -0.235 4.075 4.340 -0.050 0.000 0.210 609 L C 2.731 179.625 176.870 0.039 0.000 1.073 609 L CA 1.833 56.707 54.840 0.058 0.000 0.748 609 L CB -0.512 41.575 42.059 0.047 0.000 0.891 609 L HN 0.094 nan 8.230 nan 0.000 0.431 610 R N -1.116 119.397 120.500 0.020 0.000 2.081 610 R HA -0.133 4.177 4.340 -0.050 0.000 0.235 610 R C 2.239 178.544 176.300 0.008 0.000 1.131 610 R CA 1.333 57.440 56.100 0.011 0.000 0.960 610 R CB -0.422 29.878 30.300 -0.001 0.000 0.856 610 R HN 0.516 nan 8.270 nan 0.000 0.436 611 Q N 0.232 120.032 119.800 -0.001 0.000 2.030 611 Q HA -0.143 4.167 4.340 -0.050 0.000 0.204 611 Q C 2.145 178.158 176.000 0.022 0.000 0.986 611 Q CA 1.401 57.201 55.803 -0.005 0.000 0.843 611 Q CB -0.222 28.494 28.738 -0.036 0.000 0.904 611 Q HN 0.361 nan 8.270 nan 0.000 0.420 612 L N 0.195 121.446 121.223 0.046 0.000 2.275 612 L HA -0.124 4.186 4.340 -0.050 0.000 0.215 612 L C 2.438 179.344 176.870 0.061 0.000 1.119 612 L CA 0.538 55.420 54.840 0.071 0.000 0.790 612 L CB -0.557 41.571 42.059 0.114 0.000 0.919 612 L HN 0.207 nan 8.230 nan 0.000 0.443 613 A N 0.045 122.893 122.820 0.047 0.000 1.873 613 A HA -0.197 4.094 4.320 -0.050 0.000 0.215 613 A C 2.131 179.731 177.584 0.026 0.000 1.186 613 A CA 1.339 53.398 52.037 0.037 0.000 0.616 613 A CB -0.317 18.701 19.000 0.029 0.000 0.823 613 A HN 0.385 nan 8.150 nan 0.000 0.442 614 E N -0.139 120.072 120.200 0.018 0.000 2.007 614 E HA -0.215 4.105 4.350 -0.050 0.000 0.203 614 E C 1.888 178.492 176.600 0.007 0.000 1.020 614 E CA 1.675 58.078 56.400 0.006 0.000 0.845 614 E CB -0.413 29.287 29.700 0.000 0.000 0.779 614 E HN 0.656 nan 8.360 nan 0.000 0.466 615 I N 1.046 121.626 120.570 0.018 0.000 2.315 615 I HA -0.286 3.854 4.170 -0.050 0.000 0.251 615 I C 2.356 178.496 176.117 0.038 0.000 1.125 615 I CA 0.932 62.248 61.300 0.026 0.000 1.392 615 I CB -0.493 37.546 38.000 0.065 0.000 1.065 615 I HN 0.110 nan 8.210 nan 0.000 0.424 616 A N 0.464 123.311 122.820 0.045 0.000 2.216 616 A HA -0.092 4.199 4.320 -0.050 0.000 0.214 616 A C 1.001 178.601 177.584 0.026 0.000 1.160 616 A CA 0.768 52.832 52.037 0.044 0.000 0.725 616 A CB -0.525 18.503 19.000 0.048 0.000 0.784 616 A HN 0.520 nan 8.150 nan 0.000 0.472 617 E N -0.463 119.746 120.200 0.015 0.000 2.731 617 E HA 0.461 4.781 4.350 -0.050 0.000 0.220 617 E C -0.214 176.381 176.600 -0.008 0.000 1.087 617 E CA 0.102 56.504 56.400 0.004 0.000 1.020 617 E CB 0.353 30.054 29.700 0.001 0.000 1.339 617 E HN 0.291 nan 8.360 nan 0.000 0.444 618 S N 0.397 116.094 115.700 -0.004 0.000 7.429 618 S HA 0.093 4.533 4.470 -0.050 0.000 0.037 618 S C -0.273 174.326 174.600 -0.002 0.000 1.551 618 S CA 0.053 58.245 58.200 -0.012 0.000 0.907 618 S CB -0.839 62.340 63.200 -0.035 0.000 0.702 618 S HN 0.687 nan 8.310 nan 0.000 0.538 619 G N 0.000 108.794 108.800 -0.010 0.000 5.446 619 G HA2 0.000 3.930 3.960 -0.050 0.000 0.244 619 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 619 G CA 0.000 45.112 45.100 0.020 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925