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 3l9x_1_B DATA FIRST_RESID 400 DATA SEQUENCE MRVIIAGFGR FGQITGRLLL SSGVKMVVLD HDPDHIETLR KFGMKVFYGD DATA SEQUENCE ATRMDLLESA GAAKAEVLIN AIDDPQTNLQ LTEMVKEHFP HLQIIARARD DATA SEQUENCE VDHYIRLRQA GVEKPERETF EGALKTGRLA LESLGLGPYE ARERADVFRR DATA SEQUENCE FNIQMVEEMA MVXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XMILIIYAHP YPHHSHANKR MLEQARTLEG VEIRSLYQLY PDFNIDIAAE DATA SEQUENCE QEALSRADLI VWQHPMQWYS IPPLLKLWID KVFSHGWAYG HGGTALHGKH DATA SEQUENCE LLWAVTTGGG ESHFEIGAHP GFDVLSQPLQ ATAIYCGLNW LPPFAMHCTF DATA SEQUENCE ICDDETLEGQ ARHYKQRLLE WQEAH 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 400 M HA 0.000 nan 4.480 nan 0.000 0.227 400 M C 0.000 176.302 176.300 0.004 0.000 1.140 400 M CA 0.000 55.307 55.300 0.012 0.000 0.988 400 M CB 0.000 32.609 32.600 0.015 0.000 1.302 401 R N -0.148 120.356 120.500 0.007 0.000 2.470 401 R HA 0.412 4.750 4.340 -0.003 0.000 0.210 401 R C -0.039 176.263 176.300 0.004 0.000 0.873 401 R CA 0.346 56.449 56.100 0.005 0.000 1.015 401 R CB 1.903 32.210 30.300 0.011 0.000 1.348 401 R HN 0.054 nan 8.270 nan 0.000 0.650 402 V N 2.221 122.140 119.914 0.009 0.000 2.709 402 V HA 0.449 4.567 4.120 -0.003 0.000 0.308 402 V C -0.659 175.442 176.094 0.012 0.000 1.062 402 V CA -0.753 61.556 62.300 0.015 0.000 0.901 402 V CB 2.548 34.390 31.823 0.032 0.000 1.003 402 V HN 0.080 nan 8.190 nan 0.000 0.425 403 I N 5.082 125.653 120.570 0.002 0.000 2.404 403 I HA 0.532 4.701 4.170 -0.003 0.000 0.293 403 I C -0.698 175.445 176.117 0.042 0.000 0.992 403 I CA -0.469 60.832 61.300 0.003 0.000 1.149 403 I CB 1.853 39.817 38.000 -0.059 0.000 1.315 403 I HN 0.403 nan 8.210 nan 0.000 0.446 404 I N 5.427 126.045 120.570 0.080 0.000 2.362 404 I HA 0.501 4.670 4.170 -0.003 0.000 0.289 404 I C 0.111 176.310 176.117 0.136 0.000 0.994 404 I CA -0.613 60.764 61.300 0.129 0.000 1.158 404 I CB 1.764 39.887 38.000 0.206 0.000 1.315 404 I HN 0.579 nan 8.210 nan 0.000 0.451 405 A N 5.165 128.054 122.820 0.115 0.000 2.252 405 A HA 0.777 5.095 4.320 -0.003 0.000 0.309 405 A C 0.458 178.128 177.584 0.143 0.000 1.285 405 A CA -0.153 51.951 52.037 0.112 0.000 0.900 405 A CB 0.371 19.410 19.000 0.066 0.000 1.157 405 A HN 1.128 nan 8.150 nan 0.000 0.536 406 G N 0.736 109.651 108.800 0.192 0.000 3.434 406 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.686 406 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.686 406 G C -0.638 174.438 174.900 0.292 0.000 1.099 406 G CA -0.313 44.915 45.100 0.212 0.000 0.931 406 G HN 1.248 nan 8.290 nan 0.000 0.520 407 F N 3.289 123.284 119.950 0.075 0.000 2.879 407 F HA 0.510 5.035 4.527 -0.003 0.000 0.354 407 F C 1.288 176.846 175.800 -0.404 0.000 1.291 407 F CA 0.223 58.183 58.000 -0.066 0.000 1.238 407 F CB 0.232 39.226 39.000 -0.011 0.000 1.005 407 F HN 0.790 nan 8.300 nan 0.000 0.508 408 G N 0.433 109.102 108.800 -0.218 0.000 2.531 408 G HA2 0.148 4.106 3.960 -0.003 0.000 0.253 408 G HA3 0.148 4.106 3.960 -0.003 0.000 0.253 408 G C 0.927 175.723 174.900 -0.174 0.000 1.439 408 G CA -0.527 44.452 45.100 -0.202 0.000 1.056 408 G HN 0.316 nan 8.290 nan 0.000 0.555 409 R N -1.547 118.936 120.500 -0.029 0.000 2.133 409 R HA -0.149 4.189 4.340 -0.003 0.000 0.247 409 R C 2.181 178.464 176.300 -0.028 0.000 1.151 409 R CA 1.875 57.959 56.100 -0.025 0.000 0.971 409 R CB -0.387 29.939 30.300 0.043 0.000 0.866 409 R HN 0.426 nan 8.270 nan 0.000 0.447 410 F N 0.172 120.059 119.950 -0.105 0.000 2.123 410 F HA 0.130 4.655 4.527 -0.004 0.000 0.289 410 F C 2.336 178.053 175.800 -0.137 0.000 1.099 410 F CA 1.520 59.473 58.000 -0.078 0.000 1.234 410 F CB -0.789 38.199 39.000 -0.019 0.000 1.034 410 F HN -0.019 nan 8.300 nan 0.000 0.479 411 G N -0.268 108.644 108.800 0.186 0.000 2.442 411 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.219 411 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.219 411 G C 1.466 176.082 174.900 -0.474 0.000 1.141 411 G CA 0.894 45.995 45.100 0.001 0.000 0.763 411 G HN 0.463 nan 8.290 nan 0.000 0.554 412 Q N -0.392 118.903 119.800 -0.842 0.000 2.096 412 Q HA -0.078 4.260 4.340 -0.003 0.000 0.204 412 Q C 2.599 178.314 176.000 -0.475 0.000 0.982 412 Q CA 0.941 56.118 55.803 -1.043 0.000 0.850 412 Q CB -0.183 28.107 28.738 -0.747 0.000 0.901 412 Q HN 0.378 nan 8.270 nan 0.000 0.422 413 I N 0.568 120.944 120.570 -0.322 0.000 2.252 413 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 413 I C 2.193 178.187 176.117 -0.206 0.000 1.102 413 I CA 1.485 62.641 61.300 -0.239 0.000 1.385 413 I CB -1.394 36.459 38.000 -0.245 0.000 1.064 413 I HN 0.226 nan 8.210 nan 0.000 0.414 414 T N 0.711 115.143 114.554 -0.202 0.000 2.684 414 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 414 T C 1.899 176.571 174.700 -0.047 0.000 1.036 414 T CA 1.597 63.633 62.100 -0.105 0.000 1.148 414 T CB -0.726 68.133 68.868 -0.014 0.000 0.863 414 T HN 0.519 nan 8.240 nan 0.000 0.436 415 G N 1.017 109.804 108.800 -0.022 0.000 2.421 415 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 415 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 415 G C 1.678 176.542 174.900 -0.061 0.000 1.143 415 G CA 0.582 45.720 45.100 0.064 0.000 0.784 415 G HN 0.302 nan 8.290 nan 0.000 0.541 416 R N 0.147 120.547 120.500 -0.168 0.000 2.075 416 R HA 0.046 4.384 4.340 -0.003 0.000 0.232 416 R C 2.350 178.567 176.300 -0.137 0.000 1.126 416 R CA 1.133 57.085 56.100 -0.247 0.000 0.963 416 R CB -0.957 29.192 30.300 -0.251 0.000 0.858 416 R HN 0.327 nan 8.270 nan 0.000 0.435 417 L N 0.228 121.394 121.223 -0.096 0.000 2.012 417 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 417 L C 1.914 178.764 176.870 -0.033 0.000 1.073 417 L CA 1.793 56.599 54.840 -0.056 0.000 0.748 417 L CB -0.456 41.574 42.059 -0.049 0.000 0.891 417 L HN 0.274 nan 8.230 nan 0.000 0.431 418 L N -1.308 119.899 121.223 -0.026 0.000 2.131 418 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 418 L C 2.572 179.436 176.870 -0.011 0.000 1.092 418 L CA 1.112 55.950 54.840 -0.004 0.000 0.759 418 L CB -0.669 41.398 42.059 0.014 0.000 0.903 418 L HN 0.359 nan 8.230 nan 0.000 0.435 419 L N -0.594 120.605 121.223 -0.040 0.000 2.012 419 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 419 L C 2.704 179.565 176.870 -0.015 0.000 1.073 419 L CA 1.247 56.064 54.840 -0.039 0.000 0.748 419 L CB -0.481 41.520 42.059 -0.097 0.000 0.891 419 L HN 0.195 nan 8.230 nan 0.000 0.431 420 S N -0.944 114.743 115.700 -0.021 0.000 2.440 420 S HA -0.137 4.331 4.470 -0.003 0.000 0.238 420 S C 1.830 176.435 174.600 0.009 0.000 1.010 420 S CA 1.215 59.414 58.200 -0.002 0.000 0.972 420 S CB -0.082 63.116 63.200 -0.004 0.000 0.774 420 S HN 0.330 nan 8.310 nan 0.000 0.501 421 S N -0.114 115.592 115.700 0.011 0.000 2.577 421 S HA 0.364 4.832 4.470 -0.003 0.000 0.219 421 S C 1.276 175.890 174.600 0.023 0.000 0.962 421 S CA 0.353 58.566 58.200 0.022 0.000 0.921 421 S CB 0.357 63.574 63.200 0.028 0.000 0.789 421 S HN 0.691 nan 8.310 nan 0.000 0.497 422 G N 1.447 110.258 108.800 0.019 0.000 2.198 422 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 422 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 422 G C 0.080 174.993 174.900 0.022 0.000 1.025 422 G CA 0.130 45.242 45.100 0.021 0.000 0.769 422 G HN 0.420 nan 8.290 nan 0.000 0.507 423 V N 1.305 121.232 119.914 0.020 0.000 2.583 423 V HA 0.324 4.442 4.120 -0.003 0.000 0.287 423 V C 0.691 176.799 176.094 0.023 0.000 1.051 423 V CA -0.568 61.745 62.300 0.023 0.000 1.010 423 V CB 1.480 33.318 31.823 0.025 0.000 0.988 423 V HN 0.267 nan 8.190 nan 0.000 0.478 424 K N 7.179 127.593 120.400 0.024 0.000 2.312 424 K HA 0.523 4.841 4.320 -0.003 0.000 0.287 424 K C -0.361 176.256 176.600 0.029 0.000 1.062 424 K CA 0.066 56.369 56.287 0.026 0.000 0.934 424 K CB 1.056 33.571 32.500 0.024 0.000 1.027 424 K HN 0.821 nan 8.250 nan 0.000 0.478 425 M N 0.076 119.697 119.600 0.034 0.000 2.575 425 M HA 0.545 5.023 4.480 -0.003 0.000 0.284 425 M C -0.572 175.759 176.300 0.051 0.000 1.253 425 M CA -1.247 54.076 55.300 0.040 0.000 0.861 425 M CB 2.003 34.630 32.600 0.045 0.000 1.733 425 M HN 0.194 nan 8.290 nan 0.000 0.462 426 V N 0.036 119.991 119.914 0.069 0.000 2.960 426 V HA 0.932 5.050 4.120 -0.003 0.000 0.315 426 V C -0.934 175.224 176.094 0.108 0.000 1.087 426 V CA -0.666 61.710 62.300 0.127 0.000 0.982 426 V CB 1.871 33.847 31.823 0.255 0.000 1.039 426 V HN 0.815 nan 8.190 nan 0.000 0.437 427 V N 3.685 123.673 119.914 0.122 0.000 2.604 427 V HA 0.543 4.661 4.120 -0.003 0.000 0.305 427 V C -0.321 175.879 176.094 0.176 0.000 1.043 427 V CA -0.552 61.797 62.300 0.082 0.000 0.888 427 V CB 1.617 33.373 31.823 -0.111 0.000 0.995 427 V HN 0.834 nan 8.190 nan 0.000 0.429 428 L N 3.964 125.275 121.223 0.146 0.000 2.287 428 L HA 0.748 5.086 4.340 -0.003 0.000 0.287 428 L C -0.691 176.266 176.870 0.145 0.000 1.022 428 L CA 0.050 54.976 54.840 0.143 0.000 0.814 428 L CB 1.372 43.475 42.059 0.073 0.000 1.217 428 L HN 0.749 nan 8.230 nan 0.000 0.420 429 D N -0.469 120.018 120.400 0.146 0.000 2.706 429 D HA 0.261 4.899 4.640 -0.003 0.000 0.225 429 D C -0.482 175.848 176.300 0.050 0.000 1.241 429 D CA -0.353 53.755 54.000 0.179 0.000 0.784 429 D CB 1.306 42.286 40.800 0.301 0.000 1.521 429 D HN 0.429 nan 8.370 nan 0.000 0.461 430 H N 1.278 120.248 119.070 -0.168 0.000 2.923 430 H HA 0.283 4.838 4.556 -0.003 0.000 0.268 430 H C -1.052 174.060 175.328 -0.360 0.000 1.148 430 H CA -0.228 55.489 56.048 -0.551 0.000 1.146 430 H CB 0.426 29.979 29.762 -0.348 0.000 1.607 430 H HN 0.270 nan 8.280 nan 0.000 0.566 431 D N 1.411 121.787 120.400 -0.040 0.000 2.317 431 D HA 0.119 4.757 4.640 -0.003 0.000 0.234 431 D C -1.621 174.703 176.300 0.039 0.000 1.112 431 D CA -2.225 51.695 54.000 -0.133 0.000 0.840 431 D CB 2.175 42.705 40.800 -0.451 0.000 1.078 431 D HN 0.124 nan 8.370 nan 0.000 0.486 432 P HA -0.076 nan 4.420 nan 0.000 0.222 432 P C 0.449 177.770 177.300 0.036 0.000 1.147 432 P CA 0.586 63.760 63.100 0.123 0.000 0.790 432 P CB 0.540 32.283 31.700 0.072 0.000 0.780 433 D N -0.831 119.536 120.400 -0.055 0.000 2.310 433 D HA -0.130 4.508 4.640 -0.003 0.000 0.212 433 D C 1.494 177.865 176.300 0.118 0.000 0.965 433 D CA 1.070 55.061 54.000 -0.015 0.000 0.879 433 D CB -0.729 40.041 40.800 -0.051 0.000 0.921 433 D HN 0.499 nan 8.370 nan 0.000 0.510 434 H N -0.779 118.392 119.070 0.168 0.000 2.575 434 H HA 0.246 4.800 4.556 -0.003 0.000 0.267 434 H C 1.966 177.401 175.328 0.179 0.000 0.966 434 H CA -0.413 55.765 56.048 0.217 0.000 1.165 434 H CB 0.654 30.599 29.762 0.306 0.000 1.433 434 H HN 0.044 nan 8.280 nan 0.000 0.544 435 I N 1.140 121.842 120.570 0.221 0.000 2.118 435 I HA -0.281 3.887 4.170 -0.003 0.000 0.241 435 I C 2.201 178.358 176.117 0.067 0.000 1.070 435 I CA 1.284 62.646 61.300 0.104 0.000 1.327 435 I CB -0.037 37.962 38.000 -0.001 0.000 1.034 435 I HN 0.294 nan 8.210 nan 0.000 0.405 436 E N 0.411 120.649 120.200 0.064 0.000 2.072 436 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 436 E C 2.265 178.877 176.600 0.020 0.000 0.985 436 E CA 1.551 57.966 56.400 0.025 0.000 0.801 436 E CB -0.570 29.139 29.700 0.015 0.000 0.750 436 E HN 0.455 nan 8.360 nan 0.000 0.452 437 T N 1.922 116.534 114.554 0.096 0.000 2.684 437 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 437 T C 2.149 176.928 174.700 0.133 0.000 1.036 437 T CA 1.080 63.253 62.100 0.121 0.000 1.148 437 T CB -0.320 68.740 68.868 0.319 0.000 0.863 437 T HN 0.083 nan 8.240 nan 0.000 0.436 438 L N 0.319 121.632 121.223 0.150 0.000 2.017 438 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 438 L C 2.918 179.795 176.870 0.012 0.000 1.073 438 L CA 1.399 56.258 54.840 0.032 0.000 0.745 438 L CB -0.466 41.550 42.059 -0.072 0.000 0.894 438 L HN 0.148 nan 8.230 nan 0.000 0.432 439 R N 0.523 121.016 120.500 -0.013 0.000 2.091 439 R HA -0.221 4.117 4.340 -0.003 0.000 0.238 439 R C 2.323 178.589 176.300 -0.056 0.000 1.136 439 R CA 1.729 57.807 56.100 -0.035 0.000 0.959 439 R CB -0.081 30.193 30.300 -0.043 0.000 0.856 439 R HN 0.274 nan 8.270 nan 0.000 0.437 440 K N -0.582 119.745 120.400 -0.121 0.000 2.063 440 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 440 K C 1.760 178.213 176.600 -0.246 0.000 1.048 440 K CA 1.793 57.939 56.287 -0.236 0.000 0.928 440 K CB -0.146 32.121 32.500 -0.390 0.000 0.713 440 K HN 0.215 nan 8.250 nan 0.000 0.442 441 F N -0.190 119.778 119.950 0.031 0.000 2.802 441 F HA 0.074 4.599 4.527 -0.003 0.000 0.300 441 F C 1.382 177.184 175.800 0.004 0.000 1.168 441 F CA 0.380 58.398 58.000 0.031 0.000 1.433 441 F CB 0.420 39.459 39.000 0.065 0.000 1.115 441 F HN 0.198 nan 8.300 nan 0.000 0.582 442 G N 1.025 109.889 108.800 0.107 0.000 2.147 442 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.244 442 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.244 442 G C 0.103 175.027 174.900 0.040 0.000 1.005 442 G CA -0.218 44.914 45.100 0.055 0.000 0.713 442 G HN 0.230 nan 8.290 nan 0.000 0.515 443 M N 0.460 120.081 119.600 0.036 0.000 2.185 443 M HA 0.431 4.909 4.480 -0.003 0.000 0.357 443 M C 0.722 176.992 176.300 -0.050 0.000 1.260 443 M CA -0.226 55.067 55.300 -0.012 0.000 1.124 443 M CB 0.736 33.288 32.600 -0.081 0.000 1.600 443 M HN 0.186 nan 8.290 nan 0.000 0.467 444 K N 3.361 123.737 120.400 -0.039 0.000 2.383 444 K HA 0.325 4.643 4.320 -0.003 0.000 0.286 444 K C -1.561 174.982 176.600 -0.096 0.000 1.051 444 K CA -0.213 56.024 56.287 -0.083 0.000 0.974 444 K CB 0.380 32.861 32.500 -0.032 0.000 0.968 444 K HN 0.534 nan 8.250 nan 0.000 0.475 445 V N 6.043 125.839 119.914 -0.196 0.000 2.459 445 V HA 0.366 4.484 4.120 -0.003 0.000 0.295 445 V C -0.802 175.124 176.094 -0.281 0.000 1.029 445 V CA -0.789 61.444 62.300 -0.111 0.000 0.874 445 V CB 1.072 32.880 31.823 -0.026 0.000 0.985 445 V HN 0.568 nan 8.190 nan 0.000 0.438 446 F N 4.209 124.190 119.950 0.051 0.000 2.332 446 F HA 0.411 4.936 4.527 -0.003 0.000 0.368 446 F C -0.195 175.667 175.800 0.103 0.000 1.110 446 F CA -0.646 57.391 58.000 0.062 0.000 1.087 446 F CB 0.634 39.642 39.000 0.014 0.000 1.235 446 F HN 0.451 nan 8.300 nan 0.000 0.470 447 Y N 2.649 123.000 120.300 0.085 0.000 2.393 447 Y HA 0.599 5.147 4.550 -0.003 0.000 0.338 447 Y C 0.436 176.334 175.900 -0.004 0.000 1.029 447 Y CA 0.112 58.264 58.100 0.086 0.000 1.239 447 Y CB 0.476 38.986 38.460 0.083 0.000 1.170 447 Y HN 0.748 nan 8.280 nan 0.000 0.515 448 G N 4.301 112.805 108.800 -0.494 0.000 2.368 448 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.302 448 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.302 448 G C -1.839 172.677 174.900 -0.640 0.000 1.329 448 G CA -1.194 43.378 45.100 -0.879 0.000 0.935 448 G HN 0.415 nan 8.290 nan 0.000 0.590 449 D N 0.872 120.955 120.400 -0.528 0.000 2.472 449 D HA 0.337 4.975 4.640 -0.003 0.000 0.248 449 D C 1.532 177.768 176.300 -0.107 0.000 1.174 449 D CA 0.819 54.701 54.000 -0.197 0.000 0.883 449 D CB 1.484 42.216 40.800 -0.113 0.000 1.149 449 D HN 0.791 nan 8.370 nan 0.000 0.488 450 A N 2.656 125.447 122.820 -0.049 0.000 2.178 450 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 450 A C 1.835 179.414 177.584 -0.008 0.000 1.157 450 A CA 1.203 53.229 52.037 -0.019 0.000 0.689 450 A CB -0.328 18.678 19.000 0.011 0.000 0.787 450 A HN 0.601 nan 8.150 nan 0.000 0.465 451 T N -2.438 112.111 114.554 -0.009 0.000 3.169 451 T HA 0.187 4.535 4.350 -0.003 0.000 0.250 451 T C 0.659 175.360 174.700 0.001 0.000 1.111 451 T CA -0.361 61.744 62.100 0.008 0.000 1.010 451 T CB -0.208 68.667 68.868 0.012 0.000 0.984 451 T HN 0.374 nan 8.240 nan 0.000 0.537 452 R N 0.873 121.363 120.500 -0.018 0.000 2.234 452 R HA 0.363 4.702 4.340 -0.003 0.000 0.324 452 R C 0.976 177.270 176.300 -0.011 0.000 1.054 452 R CA -0.489 55.599 56.100 -0.020 0.000 0.912 452 R CB 0.873 31.152 30.300 -0.035 0.000 1.030 452 R HN 0.115 nan 8.270 nan 0.000 0.455 453 M N 3.044 122.637 119.600 -0.013 0.000 2.108 453 M HA -0.214 4.264 4.480 -0.003 0.000 0.261 453 M C 1.308 177.607 176.300 -0.002 0.000 1.066 453 M CA 2.034 57.328 55.300 -0.010 0.000 1.107 453 M CB -0.252 32.293 32.600 -0.091 0.000 1.356 453 M HN 0.623 nan 8.290 nan 0.000 0.406 454 D N -0.651 119.739 120.400 -0.016 0.000 2.178 454 D HA -0.192 4.446 4.640 -0.003 0.000 0.202 454 D C 2.053 178.336 176.300 -0.027 0.000 0.974 454 D CA 1.334 55.327 54.000 -0.012 0.000 0.841 454 D CB -0.979 39.819 40.800 -0.003 0.000 0.953 454 D HN 0.470 nan 8.370 nan 0.000 0.478 455 L N -0.290 120.912 121.223 -0.034 0.000 2.072 455 L HA -0.018 4.321 4.340 -0.003 0.000 0.205 455 L C 2.707 179.469 176.870 -0.181 0.000 1.079 455 L CA 0.523 55.325 54.840 -0.062 0.000 0.752 455 L CB -0.226 41.816 42.059 -0.029 0.000 0.906 455 L HN 0.051 nan 8.230 nan 0.000 0.436 456 L N -0.388 120.757 121.223 -0.130 0.000 2.046 456 L HA -0.248 4.090 4.340 -0.003 0.000 0.208 456 L C 2.525 179.213 176.870 -0.303 0.000 1.077 456 L CA 1.461 56.178 54.840 -0.205 0.000 0.747 456 L CB -0.366 41.648 42.059 -0.074 0.000 0.896 456 L HN 0.309 nan 8.230 nan 0.000 0.432 457 E N -0.594 119.515 120.200 -0.152 0.000 2.051 457 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 457 E C 2.282 178.766 176.600 -0.194 0.000 0.991 457 E CA 1.466 57.794 56.400 -0.120 0.000 0.799 457 E CB -0.085 29.622 29.700 0.012 0.000 0.748 457 E HN 0.341 nan 8.360 nan 0.000 0.449 458 S N 0.794 116.370 115.700 -0.206 0.000 2.383 458 S HA -0.169 4.299 4.470 -0.003 0.000 0.229 458 S C 2.022 176.231 174.600 -0.652 0.000 1.030 458 S CA 1.030 59.089 58.200 -0.236 0.000 1.002 458 S CB -0.155 62.999 63.200 -0.076 0.000 0.829 458 S HN 0.376 nan 8.310 nan 0.000 0.467 459 A N 0.308 122.515 122.820 -1.021 0.000 2.239 459 A HA 0.419 4.737 4.320 -0.003 0.000 0.209 459 A C 1.573 178.840 177.584 -0.528 0.000 1.171 459 A CA 0.885 52.192 52.037 -1.217 0.000 0.768 459 A CB -0.874 17.581 19.000 -0.909 0.000 0.790 459 A HN 0.992 nan 8.150 nan 0.000 0.478 460 G N -2.036 106.535 108.800 -0.383 0.000 2.171 460 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.238 460 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.238 460 G C 0.964 175.685 174.900 -0.298 0.000 1.039 460 G CA 0.750 45.703 45.100 -0.245 0.000 0.759 460 G HN 1.360 nan 8.290 nan 0.000 0.501 461 A N -0.266 122.257 122.820 -0.495 0.000 2.019 461 A HA 0.334 4.652 4.320 -0.003 0.000 0.219 461 A C 2.739 179.944 177.584 -0.631 0.000 1.164 461 A CA 2.307 53.895 52.037 -0.749 0.000 0.644 461 A CB -0.530 17.626 19.000 -1.406 0.000 0.805 461 A HN 1.905 nan 8.150 nan 0.000 0.449 462 A N -0.859 121.740 122.820 -0.368 0.000 2.121 462 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 462 A C 2.001 179.615 177.584 0.050 0.000 1.154 462 A CA 1.656 53.729 52.037 0.059 0.000 0.679 462 A CB -0.193 18.916 19.000 0.181 0.000 0.795 462 A HN 0.552 nan 8.150 nan 0.000 0.458 463 K N -0.977 119.405 120.400 -0.029 0.000 2.399 463 K HA 0.363 4.681 4.320 -0.003 0.000 0.196 463 K C 0.763 177.353 176.600 -0.016 0.000 1.103 463 K CA 0.370 56.655 56.287 -0.003 0.000 0.986 463 K CB 0.299 32.792 32.500 -0.012 0.000 0.952 463 K HN 0.348 nan 8.250 nan 0.000 0.541 464 A N 1.917 124.701 122.820 -0.059 0.000 2.555 464 A HA -0.077 4.241 4.320 -0.003 0.000 0.233 464 A C 0.603 178.182 177.584 -0.009 0.000 1.060 464 A CA 0.372 52.379 52.037 -0.049 0.000 0.759 464 A CB 0.194 19.136 19.000 -0.096 0.000 0.995 464 A HN 0.281 nan 8.150 nan 0.000 0.506 465 E N 0.324 120.524 120.200 0.001 0.000 2.166 465 E HA 0.146 4.494 4.350 -0.003 0.000 0.192 465 E C -0.492 176.121 176.600 0.022 0.000 0.967 465 E CA 0.662 57.073 56.400 0.017 0.000 0.840 465 E CB 0.327 30.034 29.700 0.012 0.000 0.795 465 E HN 0.435 nan 8.360 nan 0.000 0.470 466 V N 1.760 121.681 119.914 0.012 0.000 2.686 466 V HA 0.272 4.390 4.120 -0.003 0.000 0.306 466 V C -1.179 174.921 176.094 0.010 0.000 1.065 466 V CA -0.905 61.406 62.300 0.019 0.000 0.894 466 V CB 2.193 34.032 31.823 0.028 0.000 1.004 466 V HN 0.066 nan 8.190 nan 0.000 0.424 467 L N 5.987 127.218 121.223 0.014 0.000 2.305 467 L HA 0.680 5.018 4.340 -0.003 0.000 0.284 467 L C -0.649 176.242 176.870 0.035 0.000 1.013 467 L CA 0.136 54.984 54.840 0.013 0.000 0.819 467 L CB 1.140 43.200 42.059 0.002 0.000 1.227 467 L HN 0.588 nan 8.230 nan 0.000 0.417 468 I N 5.048 125.650 120.570 0.053 0.000 2.301 468 I HA 0.240 4.408 4.170 -0.003 0.000 0.292 468 I C 0.025 176.186 176.117 0.073 0.000 1.046 468 I CA -0.295 61.051 61.300 0.077 0.000 1.282 468 I CB 0.639 38.706 38.000 0.113 0.000 1.409 468 I HN 0.612 nan 8.210 nan 0.000 0.484 469 N N 6.109 124.838 118.700 0.047 0.000 2.482 469 N HA 0.257 4.995 4.740 -0.003 0.000 0.242 469 N C 0.274 175.778 175.510 -0.010 0.000 1.100 469 N CA -0.071 52.995 53.050 0.026 0.000 0.946 469 N CB 1.263 39.757 38.487 0.011 0.000 1.227 469 N HN 0.702 nan 8.380 nan 0.000 0.508 470 A N 4.744 127.574 122.820 0.017 0.000 2.507 470 A HA 0.283 4.602 4.320 -0.003 0.000 0.270 470 A C 0.710 178.245 177.584 -0.081 0.000 1.318 470 A CA -0.427 51.570 52.037 -0.067 0.000 0.924 470 A CB -0.327 18.770 19.000 0.162 0.000 1.061 470 A HN 0.651 nan 8.150 nan 0.000 0.516 471 I N 0.421 120.974 120.570 -0.029 0.000 2.618 471 I HA -0.017 4.151 4.170 -0.003 0.000 0.284 471 I C 1.376 177.476 176.117 -0.028 0.000 1.146 471 I CA -0.133 61.170 61.300 0.005 0.000 1.425 471 I CB 0.852 38.870 38.000 0.031 0.000 1.383 471 I HN 0.276 nan 8.210 nan 0.000 0.562 472 D N 4.138 124.533 120.400 -0.009 0.000 2.103 472 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 472 D C 0.678 176.974 176.300 -0.008 0.000 0.978 472 D CA 0.928 54.920 54.000 -0.013 0.000 0.829 472 D CB -0.002 40.811 40.800 0.022 0.000 0.981 472 D HN 0.601 nan 8.370 nan 0.000 0.464 473 D N -0.184 120.210 120.400 -0.009 0.000 2.389 473 D HA 0.002 4.640 4.640 -0.003 0.000 0.263 473 D C -1.740 174.497 176.300 -0.105 0.000 1.255 473 D CA -1.118 52.858 54.000 -0.040 0.000 0.914 473 D CB 1.417 42.205 40.800 -0.020 0.000 1.116 473 D HN 0.019 nan 8.370 nan 0.000 0.502 474 P HA -0.196 nan 4.420 nan 0.000 0.218 474 P C 1.131 178.217 177.300 -0.358 0.000 1.148 474 P CA 1.050 63.811 63.100 -0.566 0.000 0.822 474 P CB 0.113 31.450 31.700 -0.606 0.000 0.784 475 Q N -0.587 119.106 119.800 -0.178 0.000 1.990 475 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 475 Q C 1.803 177.775 176.000 -0.048 0.000 0.980 475 Q CA 2.484 58.232 55.803 -0.092 0.000 0.832 475 Q CB -0.826 27.877 28.738 -0.058 0.000 0.897 475 Q HN 0.106 nan 8.270 nan 0.000 0.427 476 T N 1.640 116.174 114.554 -0.033 0.000 2.684 476 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 476 T C 1.632 176.340 174.700 0.013 0.000 1.036 476 T CA 1.292 63.389 62.100 -0.004 0.000 1.148 476 T CB -0.606 68.264 68.868 0.004 0.000 0.863 476 T HN 0.413 nan 8.240 nan 0.000 0.436 477 N N 1.359 120.067 118.700 0.014 0.000 2.061 477 N HA -0.107 4.631 4.740 -0.003 0.000 0.193 477 N C 1.910 177.478 175.510 0.097 0.000 1.030 477 N CA 1.449 54.541 53.050 0.070 0.000 0.856 477 N CB -0.491 38.082 38.487 0.143 0.000 1.023 477 N HN 0.377 nan 8.380 nan 0.000 0.424 478 L N 0.806 122.082 121.223 0.088 0.000 2.056 478 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 478 L C 2.733 179.629 176.870 0.044 0.000 1.078 478 L CA 1.010 55.900 54.840 0.083 0.000 0.749 478 L CB -0.326 41.766 42.059 0.054 0.000 0.901 478 L HN 0.276 nan 8.230 nan 0.000 0.433 479 Q N -0.697 119.119 119.800 0.028 0.000 2.061 479 Q HA -0.282 4.057 4.340 -0.003 0.000 0.204 479 Q C 2.173 178.197 176.000 0.040 0.000 0.984 479 Q CA 1.704 57.523 55.803 0.027 0.000 0.846 479 Q CB -0.274 28.476 28.738 0.019 0.000 0.902 479 Q HN 0.337 nan 8.270 nan 0.000 0.421 480 L N 0.361 121.611 121.223 0.044 0.000 2.017 480 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 480 L C 2.108 179.015 176.870 0.061 0.000 1.073 480 L CA 2.028 56.900 54.840 0.054 0.000 0.745 480 L CB -0.937 41.150 42.059 0.046 0.000 0.894 480 L HN 0.119 nan 8.230 nan 0.000 0.432 481 T N -0.205 114.379 114.554 0.050 0.000 2.665 481 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 481 T C 1.695 176.417 174.700 0.036 0.000 1.035 481 T CA 2.099 64.222 62.100 0.039 0.000 1.151 481 T CB -0.276 68.609 68.868 0.028 0.000 0.862 481 T HN 0.512 nan 8.240 nan 0.000 0.438 482 E N 0.316 120.534 120.200 0.029 0.000 2.107 482 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 482 E C 2.278 178.886 176.600 0.013 0.000 0.982 482 E CA 0.562 56.968 56.400 0.009 0.000 0.809 482 E CB -0.196 29.506 29.700 0.003 0.000 0.756 482 E HN 0.407 nan 8.360 nan 0.000 0.459 483 M N 0.771 120.406 119.600 0.057 0.000 2.065 483 M HA -0.194 4.284 4.480 -0.003 0.000 0.259 483 M C 2.341 178.744 176.300 0.171 0.000 1.069 483 M CA 1.390 56.764 55.300 0.124 0.000 1.110 483 M CB -0.031 32.654 32.600 0.142 0.000 1.328 483 M HN 0.019 nan 8.290 nan 0.000 0.405 484 V N 0.561 120.587 119.914 0.186 0.000 2.332 484 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 484 V C 2.375 178.553 176.094 0.140 0.000 1.055 484 V CA 1.617 64.080 62.300 0.273 0.000 1.038 484 V CB -0.834 31.112 31.823 0.206 0.000 0.651 484 V HN 0.405 nan 8.190 nan 0.000 0.450 485 K N -0.131 120.295 120.400 0.044 0.000 2.097 485 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 485 K C 2.140 178.677 176.600 -0.104 0.000 1.049 485 K CA 1.507 57.782 56.287 -0.020 0.000 0.933 485 K CB -0.261 32.220 32.500 -0.030 0.000 0.717 485 K HN 0.644 nan 8.250 nan 0.000 0.442 486 E N -0.389 119.706 120.200 -0.175 0.000 2.072 486 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 486 E C 1.210 177.491 176.600 -0.531 0.000 0.982 486 E CA 1.183 57.358 56.400 -0.376 0.000 0.803 486 E CB 0.125 29.510 29.700 -0.525 0.000 0.755 486 E HN 0.473 nan 8.360 nan 0.000 0.453 487 H N -2.452 116.423 119.070 -0.326 0.000 2.681 487 H HA 0.186 4.741 4.556 -0.003 0.000 0.268 487 H C -0.350 174.440 175.328 -0.898 0.000 0.967 487 H CA 0.034 55.675 56.048 -0.679 0.000 1.233 487 H CB 0.673 29.838 29.762 -0.996 0.000 1.445 487 H HN -0.024 nan 8.280 nan 0.000 0.494 488 F N 1.798 121.763 119.950 0.026 0.000 2.453 488 F HA 0.279 4.804 4.527 -0.003 0.000 0.358 488 F C -1.886 173.856 175.800 -0.097 0.000 1.129 488 F CA -2.172 55.809 58.000 -0.031 0.000 1.200 488 F CB 1.513 40.512 39.000 -0.001 0.000 1.431 488 F HN 0.001 nan 8.300 nan 0.000 0.503 489 P HA -0.144 nan 4.420 nan 0.000 0.226 489 P C 0.792 177.970 177.300 -0.203 0.000 1.153 489 P CA 1.442 64.412 63.100 -0.217 0.000 0.777 489 P CB 0.176 31.667 31.700 -0.349 0.000 0.794 490 H N -1.321 117.796 119.070 0.079 0.000 2.586 490 H HA 0.205 4.759 4.556 -0.003 0.000 0.273 490 H C 0.539 175.898 175.328 0.051 0.000 0.997 490 H CA -0.588 55.492 56.048 0.053 0.000 1.177 490 H CB 0.084 29.874 29.762 0.046 0.000 1.471 490 H HN 0.096 nan 8.280 nan 0.000 0.538 491 L N 3.047 124.354 121.223 0.140 0.000 2.295 491 L HA 0.160 4.498 4.340 -0.003 0.000 0.288 491 L C 0.153 177.064 176.870 0.068 0.000 1.079 491 L CA -0.288 54.609 54.840 0.095 0.000 0.830 491 L CB 0.616 42.728 42.059 0.089 0.000 1.200 491 L HN 0.042 nan 8.230 nan 0.000 0.438 492 Q N 5.540 125.372 119.800 0.054 0.000 2.297 492 Q HA 0.281 4.619 4.340 -0.003 0.000 0.267 492 Q C -0.690 175.328 176.000 0.030 0.000 1.006 492 Q CA 0.302 56.129 55.803 0.039 0.000 0.896 492 Q CB 1.162 29.921 28.738 0.035 0.000 1.186 492 Q HN 0.593 nan 8.270 nan 0.000 0.392 493 I N 4.292 124.875 120.570 0.022 0.000 2.315 493 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 493 I C -0.197 175.924 176.117 0.007 0.000 1.006 493 I CA -0.452 60.858 61.300 0.016 0.000 1.265 493 I CB 0.783 38.789 38.000 0.010 0.000 1.387 493 I HN 0.439 nan 8.210 nan 0.000 0.475 494 I N 6.149 126.730 120.570 0.019 0.000 2.339 494 I HA 0.558 4.726 4.170 -0.003 0.000 0.290 494 I C 0.054 176.185 176.117 0.023 0.000 0.994 494 I CA -0.263 61.052 61.300 0.026 0.000 1.191 494 I CB 1.604 39.634 38.000 0.050 0.000 1.343 494 I HN 0.611 nan 8.210 nan 0.000 0.458 495 A N 6.713 129.529 122.820 -0.007 0.000 2.356 495 A HA 0.565 4.884 4.320 -0.003 0.000 0.310 495 A C -0.315 177.226 177.584 -0.072 0.000 1.075 495 A CA -0.742 51.266 52.037 -0.049 0.000 0.746 495 A CB 1.292 20.234 19.000 -0.096 0.000 1.221 495 A HN 0.793 nan 8.150 nan 0.000 0.443 496 R N 1.817 122.229 120.500 -0.147 0.000 2.570 496 R HA 0.428 4.767 4.340 -0.003 0.000 0.277 496 R C -0.210 175.935 176.300 -0.259 0.000 1.039 496 R CA 0.585 56.508 56.100 -0.295 0.000 1.065 496 R CB 0.414 30.222 30.300 -0.820 0.000 0.964 496 R HN 0.871 nan 8.270 nan 0.000 0.428 497 A N 4.266 126.976 122.820 -0.183 0.000 2.342 497 A HA 0.265 4.583 4.320 -0.003 0.000 0.323 497 A C 0.695 178.321 177.584 0.070 0.000 1.125 497 A CA -0.830 51.060 52.037 -0.245 0.000 0.785 497 A CB 1.512 20.402 19.000 -0.183 0.000 1.221 497 A HN 1.047 nan 8.150 nan 0.000 0.463 498 R N 0.939 121.641 120.500 0.338 0.000 2.081 498 R HA -0.079 4.259 4.340 -0.003 0.000 0.235 498 R C 0.075 176.476 176.300 0.168 0.000 1.131 498 R CA 2.594 58.827 56.100 0.220 0.000 0.960 498 R CB 0.038 30.449 30.300 0.186 0.000 0.856 498 R HN 0.925 nan 8.270 nan 0.000 0.436 499 D N -3.823 116.687 120.400 0.184 0.000 2.970 499 D HA 0.009 4.648 4.640 -0.003 0.000 0.344 499 D C 0.529 176.908 176.300 0.132 0.000 1.365 499 D CA -0.485 53.597 54.000 0.136 0.000 0.910 499 D CB 0.368 41.236 40.800 0.114 0.000 1.445 499 D HN -0.215 nan 8.370 nan 0.000 0.532 500 V N 0.260 120.222 119.914 0.080 0.000 2.343 500 V HA -0.156 3.962 4.120 -0.003 0.000 0.247 500 V C 1.435 177.610 176.094 0.136 0.000 1.051 500 V CA 2.257 64.585 62.300 0.047 0.000 1.036 500 V CB -0.653 31.165 31.823 -0.008 0.000 0.654 500 V HN 0.514 nan 8.190 nan 0.000 0.451 501 D N -1.251 119.224 120.400 0.126 0.000 2.097 501 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 501 D C 2.031 178.439 176.300 0.181 0.000 0.984 501 D CA 1.530 55.605 54.000 0.126 0.000 0.826 501 D CB -0.342 40.511 40.800 0.088 0.000 0.973 501 D HN 0.610 nan 8.370 nan 0.000 0.460 502 H N -0.999 118.114 119.070 0.071 0.000 2.319 502 H HA -0.220 4.334 4.556 -0.003 0.000 0.299 502 H C 2.188 177.558 175.328 0.070 0.000 1.092 502 H CA 1.310 57.390 56.048 0.054 0.000 1.302 502 H CB -0.061 29.725 29.762 0.040 0.000 1.373 502 H HN 0.129 nan 8.280 nan 0.000 0.497 503 Y N 1.412 121.693 120.300 -0.031 0.000 2.081 503 Y HA -0.291 4.258 4.550 -0.002 0.000 0.280 503 Y C 2.443 178.307 175.900 -0.059 0.000 1.163 503 Y CA 2.097 60.133 58.100 -0.106 0.000 1.135 503 Y CB -0.569 37.842 38.460 -0.082 0.000 0.970 503 Y HN 0.196 nan 8.280 nan 0.000 0.498 504 I N 0.041 120.742 120.570 0.219 0.000 2.163 504 I HA -0.371 3.798 4.170 -0.003 0.000 0.243 504 I C 2.524 178.644 176.117 0.004 0.000 1.085 504 I CA 1.851 63.217 61.300 0.110 0.000 1.347 504 I CB -0.486 37.595 38.000 0.134 0.000 1.044 504 I HN 0.214 nan 8.210 nan 0.000 0.408 505 R N 0.511 121.036 120.500 0.041 0.000 2.096 505 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 505 R C 2.333 178.624 176.300 -0.015 0.000 1.127 505 R CA 1.122 57.242 56.100 0.033 0.000 0.968 505 R CB -0.328 30.026 30.300 0.090 0.000 0.861 505 R HN 0.344 nan 8.270 nan 0.000 0.440 506 L N 0.308 121.488 121.223 -0.072 0.000 2.046 506 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 506 L C 2.592 179.352 176.870 -0.184 0.000 1.077 506 L CA 1.179 55.928 54.840 -0.151 0.000 0.747 506 L CB -0.377 41.515 42.059 -0.278 0.000 0.896 506 L HN 0.124 nan 8.230 nan 0.000 0.432 507 R N 0.255 120.598 120.500 -0.261 0.000 2.083 507 R HA -0.193 4.146 4.340 -0.003 0.000 0.237 507 R C 2.146 178.379 176.300 -0.112 0.000 1.137 507 R CA 1.515 57.482 56.100 -0.221 0.000 0.951 507 R CB -0.773 29.386 30.300 -0.235 0.000 0.851 507 R HN 0.553 nan 8.270 nan 0.000 0.434 508 Q N -0.225 119.529 119.800 -0.077 0.000 2.224 508 Q HA 0.012 4.350 4.340 -0.003 0.000 0.203 508 Q C 1.758 177.733 176.000 -0.042 0.000 0.970 508 Q CA 1.278 57.055 55.803 -0.044 0.000 0.865 508 Q CB -0.021 28.703 28.738 -0.023 0.000 0.922 508 Q HN 0.328 nan 8.270 nan 0.000 0.445 509 A N 0.017 122.809 122.820 -0.048 0.000 2.235 509 A HA 0.257 4.575 4.320 -0.003 0.000 0.208 509 A C 1.493 179.049 177.584 -0.047 0.000 1.172 509 A CA 0.835 52.848 52.037 -0.040 0.000 0.786 509 A CB -0.283 18.700 19.000 -0.028 0.000 0.804 509 A HN 0.459 nan 8.150 nan 0.000 0.479 510 G N -1.824 106.941 108.800 -0.059 0.000 2.157 510 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.239 510 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.239 510 G C 0.132 174.995 174.900 -0.061 0.000 0.982 510 G CA 0.016 45.084 45.100 -0.054 0.000 0.650 510 G HN 0.748 nan 8.290 nan 0.000 0.527 511 V N 0.937 120.799 119.914 -0.087 0.000 2.508 511 V HA 0.247 4.365 4.120 -0.003 0.000 0.281 511 V C 1.567 177.586 176.094 -0.124 0.000 1.041 511 V CA 0.765 63.005 62.300 -0.100 0.000 1.016 511 V CB 1.389 33.137 31.823 -0.125 0.000 0.984 511 V HN 0.484 nan 8.190 nan 0.000 0.478 512 E N 2.892 123.041 120.200 -0.085 0.000 2.046 512 E HA -0.040 4.308 4.350 -0.003 0.000 0.190 512 E C 0.369 176.913 176.600 -0.093 0.000 0.982 512 E CA 0.976 57.331 56.400 -0.075 0.000 0.800 512 E CB 0.165 29.843 29.700 -0.036 0.000 0.756 512 E HN 0.570 nan 8.360 nan 0.000 0.449 513 K N 0.830 121.181 120.400 -0.082 0.000 2.920 513 K HA 0.256 4.575 4.320 -0.003 0.000 0.175 513 K C -2.717 173.854 176.600 -0.050 0.000 1.099 513 K CA -1.313 54.949 56.287 -0.042 0.000 0.939 513 K CB 1.831 34.339 32.500 0.013 0.000 1.148 513 K HN -0.044 nan 8.250 nan 0.000 0.613 514 P HA -0.027 nan 4.420 nan 0.000 0.268 514 P C -0.664 176.678 177.300 0.071 0.000 1.205 514 P CA -0.234 62.782 63.100 -0.141 0.000 0.771 514 P CB 0.665 32.129 31.700 -0.393 0.000 0.858 515 E N 2.523 122.773 120.200 0.082 0.000 2.073 515 E HA 0.172 4.520 4.350 -0.003 0.000 0.269 515 E C -0.521 176.180 176.600 0.168 0.000 0.917 515 E CA -0.522 55.972 56.400 0.158 0.000 0.757 515 E CB 0.147 29.974 29.700 0.211 0.000 1.111 515 E HN 0.147 nan 8.360 nan 0.000 0.410 516 R N 3.359 123.951 120.500 0.154 0.000 2.473 516 R HA -0.030 4.308 4.340 -0.003 0.000 0.315 516 R C 1.275 177.718 176.300 0.239 0.000 0.972 516 R CA 0.546 56.738 56.100 0.154 0.000 1.047 516 R CB 0.358 30.704 30.300 0.076 0.000 0.932 516 R HN 0.724 nan 8.270 nan 0.000 0.411 517 E N 1.632 121.969 120.200 0.228 0.000 2.160 517 E HA -0.221 4.128 4.350 -0.003 0.000 0.195 517 E C 0.787 177.557 176.600 0.283 0.000 0.991 517 E CA 1.864 58.461 56.400 0.328 0.000 0.810 517 E CB 0.047 29.894 29.700 0.245 0.000 0.742 517 E HN 0.661 nan 8.360 nan 0.000 0.466 518 T N -3.118 111.574 114.554 0.230 0.000 3.054 518 T HA 0.115 4.463 4.350 -0.003 0.000 0.255 518 T C 1.224 176.028 174.700 0.173 0.000 1.035 518 T CA -0.360 61.842 62.100 0.170 0.000 0.941 518 T CB -0.319 68.624 68.868 0.125 0.000 1.026 518 T HN 0.236 nan 8.240 nan 0.000 0.533 519 F N 2.992 122.995 119.950 0.089 0.000 2.051 519 F HA -0.055 4.470 4.527 -0.004 0.000 0.296 519 F C 2.313 178.157 175.800 0.074 0.000 1.122 519 F CA 1.616 59.665 58.000 0.082 0.000 1.201 519 F CB -0.022 39.028 39.000 0.083 0.000 0.978 519 F HN 0.016 nan 8.300 nan 0.000 0.472 520 E N 0.428 120.718 120.200 0.149 0.000 2.110 520 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 520 E C 2.482 179.051 176.600 -0.051 0.000 0.988 520 E CA 1.091 57.505 56.400 0.023 0.000 0.804 520 E CB -1.186 28.590 29.700 0.128 0.000 0.745 520 E HN 0.583 nan 8.360 nan 0.000 0.458 521 G N 1.401 110.195 108.800 -0.010 0.000 2.446 521 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 521 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 521 G C 1.764 176.624 174.900 -0.068 0.000 1.168 521 G CA 1.508 46.593 45.100 -0.026 0.000 0.771 521 G HN 0.404 nan 8.290 nan 0.000 0.551 522 A N 0.452 123.215 122.820 -0.096 0.000 1.902 522 A HA 0.100 4.418 4.320 -0.003 0.000 0.217 522 A C 2.453 179.912 177.584 -0.208 0.000 1.181 522 A CA 1.291 53.245 52.037 -0.138 0.000 0.623 522 A CB -0.387 18.531 19.000 -0.137 0.000 0.818 522 A HN 0.364 nan 8.150 nan 0.000 0.443 523 L N -0.734 120.315 121.223 -0.289 0.000 2.046 523 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 523 L C 2.625 179.395 176.870 -0.168 0.000 1.077 523 L CA 1.476 56.148 54.840 -0.281 0.000 0.747 523 L CB -0.441 41.440 42.059 -0.297 0.000 0.896 523 L HN 0.355 nan 8.230 nan 0.000 0.432 524 K N -0.441 119.887 120.400 -0.120 0.000 2.057 524 K HA -0.148 4.171 4.320 -0.003 0.000 0.207 524 K C 2.077 178.631 176.600 -0.077 0.000 1.049 524 K CA 1.892 58.132 56.287 -0.078 0.000 0.931 524 K CB -0.353 32.117 32.500 -0.051 0.000 0.714 524 K HN 0.310 nan 8.250 nan 0.000 0.440 525 T N 0.338 114.842 114.554 -0.084 0.000 2.720 525 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 525 T C 1.910 176.555 174.700 -0.091 0.000 1.037 525 T CA 1.594 63.648 62.100 -0.076 0.000 1.144 525 T CB -0.539 68.287 68.868 -0.070 0.000 0.864 525 T HN 0.478 nan 8.240 nan 0.000 0.444 526 G N 1.325 110.048 108.800 -0.128 0.000 2.418 526 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.217 526 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.217 526 G C 1.713 176.542 174.900 -0.119 0.000 1.158 526 G CA 0.489 45.501 45.100 -0.147 0.000 0.771 526 G HN 0.421 nan 8.290 nan 0.000 0.545 527 R N -0.186 120.250 120.500 -0.106 0.000 2.083 527 R HA 0.020 4.358 4.340 -0.003 0.000 0.237 527 R C 2.642 178.908 176.300 -0.057 0.000 1.137 527 R CA 1.159 57.214 56.100 -0.075 0.000 0.951 527 R CB -0.531 29.732 30.300 -0.061 0.000 0.851 527 R HN 0.333 nan 8.270 nan 0.000 0.434 528 L N 0.117 121.308 121.223 -0.053 0.000 2.083 528 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 528 L C 2.690 179.535 176.870 -0.042 0.000 1.083 528 L CA 1.271 56.087 54.840 -0.041 0.000 0.752 528 L CB -0.608 41.429 42.059 -0.037 0.000 0.899 528 L HN 0.271 nan 8.230 nan 0.000 0.433 529 A N 0.236 123.025 122.820 -0.053 0.000 1.877 529 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 529 A C 2.267 179.822 177.584 -0.048 0.000 1.186 529 A CA 1.386 53.393 52.037 -0.050 0.000 0.620 529 A CB -0.741 18.223 19.000 -0.061 0.000 0.822 529 A HN 0.336 nan 8.150 nan 0.000 0.443 530 L N -0.611 120.579 121.223 -0.056 0.000 2.042 530 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 530 L C 2.643 179.491 176.870 -0.035 0.000 1.076 530 L CA 1.833 56.644 54.840 -0.049 0.000 0.749 530 L CB -0.608 41.416 42.059 -0.059 0.000 0.893 530 L HN 0.505 nan 8.230 nan 0.000 0.432 531 E N -0.323 119.858 120.200 -0.031 0.000 2.072 531 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 531 E C 2.282 178.871 176.600 -0.019 0.000 0.985 531 E CA 1.479 57.866 56.400 -0.021 0.000 0.801 531 E CB -0.101 29.589 29.700 -0.017 0.000 0.750 531 E HN 0.512 nan 8.360 nan 0.000 0.452 532 S N 0.864 116.550 115.700 -0.023 0.000 2.442 532 S HA -0.078 4.391 4.470 -0.003 0.000 0.236 532 S C 1.884 176.472 174.600 -0.020 0.000 1.007 532 S CA 0.629 58.817 58.200 -0.020 0.000 0.965 532 S CB -0.280 62.907 63.200 -0.022 0.000 0.773 532 S HN 0.180 nan 8.310 nan 0.000 0.504 533 L N 0.641 121.850 121.223 -0.023 0.000 2.599 533 L HA 0.311 4.649 4.340 -0.003 0.000 0.230 533 L C 1.945 178.804 176.870 -0.018 0.000 1.141 533 L CA 0.468 55.294 54.840 -0.022 0.000 0.877 533 L CB -0.464 41.579 42.059 -0.027 0.000 1.009 533 L HN 0.642 nan 8.230 nan 0.000 0.447 534 G N -0.043 108.747 108.800 -0.016 0.000 2.184 534 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.206 534 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.206 534 G C -0.104 174.790 174.900 -0.010 0.000 0.995 534 G CA -0.442 44.651 45.100 -0.012 0.000 0.651 534 G HN 0.099 nan 8.290 nan 0.000 0.511 535 L N 2.366 123.581 121.223 -0.014 0.000 2.426 535 L HA 0.630 4.968 4.340 -0.003 0.000 0.271 535 L C 1.370 178.240 176.870 -0.000 0.000 1.169 535 L CA 0.658 55.492 54.840 -0.011 0.000 0.836 535 L CB 0.679 42.726 42.059 -0.021 0.000 1.112 535 L HN 0.434 nan 8.230 nan 0.000 0.465 536 G N 4.679 113.486 108.800 0.013 0.000 2.353 536 G HA2 0.183 4.141 3.960 -0.003 0.000 0.239 536 G HA3 0.183 4.141 3.960 -0.003 0.000 0.239 536 G C -1.869 173.055 174.900 0.040 0.000 1.295 536 G CA -0.666 44.455 45.100 0.034 0.000 0.884 536 G HN 0.699 nan 8.290 nan 0.000 0.537 537 P HA -0.217 nan 4.420 nan 0.000 0.216 537 P C 1.298 178.652 177.300 0.089 0.000 1.150 537 P CA 1.022 64.151 63.100 0.049 0.000 0.843 537 P CB 0.089 31.816 31.700 0.045 0.000 0.787 538 Y N 0.811 121.103 120.300 -0.013 0.000 2.184 538 Y HA -0.131 4.417 4.550 -0.002 0.000 0.290 538 Y C 2.471 178.368 175.900 -0.005 0.000 1.129 538 Y CA 1.594 59.690 58.100 -0.008 0.000 1.144 538 Y CB -0.697 37.759 38.460 -0.007 0.000 0.995 538 Y HN -0.051 nan 8.280 nan 0.000 0.513 539 E N 0.047 120.231 120.200 -0.025 0.000 2.118 539 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 539 E C 2.242 178.766 176.600 -0.127 0.000 0.992 539 E CA 1.164 57.484 56.400 -0.134 0.000 0.804 539 E CB -0.320 29.361 29.700 -0.032 0.000 0.741 539 E HN 0.546 nan 8.360 nan 0.000 0.458 540 A N 1.738 124.517 122.820 -0.069 0.000 1.902 540 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 540 A C 2.244 179.781 177.584 -0.078 0.000 1.181 540 A CA 1.456 53.455 52.037 -0.064 0.000 0.623 540 A CB -0.602 18.373 19.000 -0.041 0.000 0.818 540 A HN 0.152 nan 8.150 nan 0.000 0.443 541 R N 0.291 120.740 120.500 -0.084 0.000 2.096 541 R HA -0.123 4.215 4.340 -0.003 0.000 0.235 541 R C 1.734 177.972 176.300 -0.102 0.000 1.127 541 R CA 1.840 57.897 56.100 -0.071 0.000 0.968 541 R CB -0.425 29.856 30.300 -0.032 0.000 0.861 541 R HN 0.733 nan 8.270 nan 0.000 0.440 542 E N -0.231 119.846 120.200 -0.205 0.000 2.150 542 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 542 E C 2.182 178.730 176.600 -0.086 0.000 0.985 542 E CA 0.654 56.934 56.400 -0.199 0.000 0.814 542 E CB -0.017 29.480 29.700 -0.337 0.000 0.752 542 E HN 0.329 nan 8.360 nan 0.000 0.466 543 R N 0.627 121.084 120.500 -0.072 0.000 2.075 543 R HA -0.056 4.282 4.340 -0.003 0.000 0.232 543 R C 2.415 178.738 176.300 0.038 0.000 1.126 543 R CA 1.062 57.150 56.100 -0.021 0.000 0.963 543 R CB -0.382 29.893 30.300 -0.043 0.000 0.858 543 R HN 0.091 nan 8.270 nan 0.000 0.435 544 A N 1.826 124.653 122.820 0.012 0.000 1.940 544 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 544 A C 1.591 179.261 177.584 0.144 0.000 1.176 544 A CA 1.846 53.917 52.037 0.057 0.000 0.631 544 A CB -0.383 18.611 19.000 -0.010 0.000 0.814 544 A HN 0.179 nan 8.150 nan 0.000 0.446 545 D N -0.261 120.194 120.400 0.091 0.000 2.117 545 D HA -0.104 4.534 4.640 -0.003 0.000 0.197 545 D C 2.096 178.482 176.300 0.143 0.000 0.987 545 D CA 1.514 55.577 54.000 0.105 0.000 0.829 545 D CB -0.478 40.350 40.800 0.047 0.000 0.961 545 D HN 0.240 nan 8.370 nan 0.000 0.460 546 V N 0.832 120.830 119.914 0.141 0.000 2.295 546 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 546 V C 2.187 178.459 176.094 0.296 0.000 1.049 546 V CA 1.282 63.707 62.300 0.207 0.000 1.024 546 V CB -0.632 31.276 31.823 0.142 0.000 0.648 546 V HN 0.085 nan 8.190 nan 0.000 0.447 547 F N 1.253 121.275 119.950 0.119 0.000 2.095 547 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 547 F C 2.683 178.611 175.800 0.214 0.000 1.104 547 F CA 2.273 60.351 58.000 0.130 0.000 1.232 547 F CB -0.288 38.739 39.000 0.045 0.000 0.987 547 F HN -0.071 nan 8.300 nan 0.000 0.475 548 R N 0.421 121.106 120.500 0.308 0.000 2.083 548 R HA -0.219 4.119 4.340 -0.003 0.000 0.237 548 R C 2.573 178.937 176.300 0.105 0.000 1.137 548 R CA 1.821 58.099 56.100 0.296 0.000 0.951 548 R CB -0.493 30.010 30.300 0.338 0.000 0.851 548 R HN 0.290 nan 8.270 nan 0.000 0.434 549 R N -0.684 119.871 120.500 0.092 0.000 2.081 549 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 549 R C 2.084 178.305 176.300 -0.131 0.000 1.131 549 R CA 1.890 57.980 56.100 -0.015 0.000 0.960 549 R CB -0.278 30.010 30.300 -0.020 0.000 0.856 549 R HN 0.219 nan 8.270 nan 0.000 0.436 550 F N 0.816 120.689 119.950 -0.128 0.000 2.163 550 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 550 F C 2.511 178.169 175.800 -0.236 0.000 1.094 550 F CA 1.428 59.326 58.000 -0.169 0.000 1.290 550 F CB -0.407 38.489 39.000 -0.173 0.000 1.017 550 F HN 0.179 nan 8.300 nan 0.000 0.483 551 N N 1.165 119.748 118.700 -0.196 0.000 2.084 551 N HA -0.191 4.547 4.740 -0.003 0.000 0.190 551 N C 2.012 177.392 175.510 -0.217 0.000 1.030 551 N CA 1.576 54.465 53.050 -0.267 0.000 0.849 551 N CB -0.252 38.023 38.487 -0.353 0.000 1.012 551 N HN 0.263 nan 8.380 nan 0.000 0.423 552 I N 1.294 121.741 120.570 -0.204 0.000 2.163 552 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 552 I C 2.795 178.824 176.117 -0.148 0.000 1.085 552 I CA 1.268 62.443 61.300 -0.208 0.000 1.347 552 I CB -0.473 37.443 38.000 -0.139 0.000 1.044 552 I HN 0.364 nan 8.210 nan 0.000 0.408 553 Q N 0.976 120.692 119.800 -0.139 0.000 2.135 553 Q HA -0.286 4.052 4.340 -0.003 0.000 0.204 553 Q C 2.328 178.275 176.000 -0.088 0.000 0.981 553 Q CA 2.014 57.743 55.803 -0.123 0.000 0.856 553 Q CB -0.142 28.482 28.738 -0.191 0.000 0.902 553 Q HN 0.533 nan 8.270 nan 0.000 0.425 554 M N -0.202 119.346 119.600 -0.087 0.000 2.099 554 M HA -0.130 4.348 4.480 -0.003 0.000 0.262 554 M C 1.859 178.117 176.300 -0.069 0.000 1.067 554 M CA 1.362 56.627 55.300 -0.058 0.000 1.124 554 M CB 0.092 32.664 32.600 -0.047 0.000 1.353 554 M HN 0.183 nan 8.290 nan 0.000 0.410 555 V N 0.832 120.668 119.914 -0.130 0.000 2.515 555 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 555 V C 2.346 178.428 176.094 -0.021 0.000 1.058 555 V CA 1.592 63.799 62.300 -0.154 0.000 1.064 555 V CB -0.956 30.608 31.823 -0.430 0.000 0.675 555 V HN 0.471 nan 8.190 nan 0.000 0.461 556 E N 0.187 120.385 120.200 -0.004 0.000 2.072 556 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 556 E C 2.236 178.853 176.600 0.028 0.000 0.985 556 E CA 1.058 57.491 56.400 0.056 0.000 0.801 556 E CB -0.137 29.580 29.700 0.029 0.000 0.750 556 E HN 0.690 nan 8.360 nan 0.000 0.452 557 E N 0.336 120.537 120.200 0.001 0.000 2.038 557 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 557 E C 2.186 178.794 176.600 0.013 0.000 1.000 557 E CA 1.336 57.737 56.400 0.002 0.000 0.803 557 E CB -0.187 29.510 29.700 -0.006 0.000 0.750 557 E HN 0.241 nan 8.360 nan 0.000 0.448 558 M N 0.180 119.789 119.600 0.015 0.000 2.202 558 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 558 M C 2.357 178.680 176.300 0.039 0.000 1.063 558 M CA 1.390 56.705 55.300 0.023 0.000 1.097 558 M CB -0.192 32.420 32.600 0.020 0.000 1.382 558 M HN 0.098 nan 8.290 nan 0.000 0.413 559 A N -0.019 122.836 122.820 0.059 0.000 2.066 559 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 559 A C 2.016 179.617 177.584 0.029 0.000 1.157 559 A CA 1.053 53.127 52.037 0.062 0.000 0.670 559 A CB -0.494 18.567 19.000 0.101 0.000 0.804 559 A HN 0.490 nan 8.150 nan 0.000 0.453 560 M N -0.741 118.872 119.600 0.022 0.000 2.236 560 M HA 0.038 4.516 4.480 -0.003 0.000 0.266 560 M C 0.812 177.118 176.300 0.010 0.000 1.070 560 M CA 0.339 55.645 55.300 0.010 0.000 1.137 560 M CB -0.350 32.254 32.600 0.007 0.000 1.378 560 M HN 0.080 nan 8.290 nan 0.000 0.426 1002 I N 3.600 124.164 120.570 -0.011 0.000 2.354 1002 I HA 0.518 4.686 4.170 -0.003 0.000 0.292 1002 I C -0.633 175.453 176.117 -0.052 0.000 0.989 1002 I CA -0.974 60.263 61.300 -0.106 0.000 1.188 1002 I CB 1.850 39.764 38.000 -0.142 0.000 1.342 1002 I HN 0.560 nan 8.210 nan 0.000 0.457 1003 L N 8.717 129.914 121.223 -0.043 0.000 2.294 1003 L HA 0.547 4.886 4.340 -0.003 0.000 0.283 1003 L C -0.673 176.214 176.870 0.027 0.000 1.015 1003 L CA -0.070 54.785 54.840 0.025 0.000 0.831 1003 L CB 0.886 43.002 42.059 0.095 0.000 1.217 1003 L HN 0.387 nan 8.230 nan 0.000 0.420 1004 I N 6.266 126.857 120.570 0.035 0.000 2.304 1004 I HA 0.284 4.453 4.170 -0.003 0.000 0.291 1004 I C -0.308 175.866 176.117 0.095 0.000 1.018 1004 I CA -0.493 60.848 61.300 0.069 0.000 1.260 1004 I CB 1.071 39.108 38.000 0.061 0.000 1.390 1004 I HN 0.395 nan 8.210 nan 0.000 0.475 1005 I N 7.604 128.232 120.570 0.097 0.000 2.281 1005 I HA 0.128 4.297 4.170 -0.003 0.000 0.293 1005 I C -0.324 175.846 176.117 0.087 0.000 1.085 1005 I CA -0.211 61.069 61.300 -0.035 0.000 1.257 1005 I CB -0.119 37.679 38.000 -0.337 0.000 1.430 1005 I HN 0.525 nan 8.210 nan 0.000 0.489 1006 Y N 5.638 125.917 120.300 -0.034 0.000 2.330 1006 Y HA 0.616 5.164 4.550 -0.003 0.000 0.336 1006 Y C 0.238 176.164 175.900 0.044 0.000 1.036 1006 Y CA -0.598 57.525 58.100 0.038 0.000 1.125 1006 Y CB 1.559 40.051 38.460 0.052 0.000 1.194 1006 Y HN 0.584 nan 8.280 nan 0.000 0.469 1007 A N 5.290 127.952 122.820 -0.263 0.000 2.806 1007 A HA 0.136 4.454 4.320 -0.003 0.000 0.266 1007 A C -1.149 176.329 177.584 -0.178 0.000 0.926 1007 A CA -0.417 51.532 52.037 -0.146 0.000 1.068 1007 A CB -0.441 18.503 19.000 -0.093 0.000 1.189 1007 A HN 0.821 nan 8.150 nan 0.000 0.481 1008 H N 1.539 120.176 119.070 -0.721 0.000 2.767 1008 H HA 0.219 4.773 4.556 -0.003 0.000 0.316 1008 H C -1.971 172.962 175.328 -0.658 0.000 1.059 1008 H CA -1.363 54.354 56.048 -0.552 0.000 1.461 1008 H CB 1.529 30.970 29.762 -0.535 0.000 1.475 1008 H HN 0.131 nan 8.280 nan 0.000 0.531 1009 P HA -0.082 nan 4.420 nan 0.000 0.220 1009 P C -0.547 176.112 177.300 -1.069 0.000 1.148 1009 P CA 1.327 63.472 63.100 -1.591 0.000 0.803 1009 P CB 0.125 31.002 31.700 -1.372 0.000 0.782 1010 Y N -2.694 117.653 120.300 0.079 0.000 2.562 1010 Y HA 0.332 4.880 4.550 -0.003 0.000 0.363 1010 Y C -1.747 173.987 175.900 -0.275 0.000 0.991 1010 Y CA -2.470 55.635 58.100 0.009 0.000 1.121 1010 Y CB 0.345 38.932 38.460 0.213 0.000 1.159 1010 Y HN 0.002 nan 8.280 nan 0.000 0.651 1011 P HA -0.225 nan 4.420 nan 0.000 0.217 1011 P C 0.969 178.213 177.300 -0.093 0.000 1.148 1011 P CA 2.005 64.997 63.100 -0.181 0.000 0.834 1011 P CB 0.144 31.844 31.700 0.000 0.000 0.783 1012 H N -2.920 116.052 119.070 -0.163 0.000 2.495 1012 H HA -0.026 4.528 4.556 -0.003 0.000 0.287 1012 H C 1.514 176.623 175.328 -0.365 0.000 1.033 1012 H CA 0.477 56.369 56.048 -0.261 0.000 1.307 1012 H CB -0.110 29.457 29.762 -0.323 0.000 1.401 1012 H HN 0.333 nan 8.280 nan 0.000 0.555 1013 H N -0.369 118.675 119.070 -0.043 0.000 2.575 1013 H HA 0.110 4.664 4.556 -0.003 0.000 0.267 1013 H C 0.974 176.109 175.328 -0.321 0.000 0.966 1013 H CA 0.026 55.994 56.048 -0.134 0.000 1.165 1013 H CB 0.420 30.149 29.762 -0.056 0.000 1.433 1013 H HN 0.084 nan 8.280 nan 0.000 0.544 1014 S N 0.392 115.929 115.700 -0.272 0.000 2.572 1014 S HA 0.020 4.488 4.470 -0.003 0.000 0.279 1014 S C 0.991 175.390 174.600 -0.335 0.000 1.341 1014 S CA -0.337 57.708 58.200 -0.258 0.000 1.043 1014 S CB 0.764 63.787 63.200 -0.294 0.000 0.887 1014 S HN 0.371 nan 8.310 nan 0.000 0.516 1015 H N 3.089 122.207 119.070 0.081 0.000 2.338 1015 H HA 0.264 4.819 4.556 -0.003 0.000 0.291 1015 H C 2.223 177.576 175.328 0.041 0.000 0.989 1015 H CA 1.039 57.118 56.048 0.051 0.000 1.281 1015 H CB -0.881 28.910 29.762 0.049 0.000 1.484 1015 H HN 0.678 nan 8.280 nan 0.000 0.576 1016 A N 2.164 125.088 122.820 0.174 0.000 1.845 1016 A HA -0.170 4.148 4.320 -0.003 0.000 0.215 1016 A C 2.173 179.788 177.584 0.051 0.000 1.195 1016 A CA 1.619 53.706 52.037 0.083 0.000 0.616 1016 A CB -0.589 18.432 19.000 0.034 0.000 0.832 1016 A HN 0.364 nan 8.150 nan 0.000 0.443 1017 N N -0.308 118.449 118.700 0.095 0.000 2.166 1017 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 1017 N C 1.827 177.330 175.510 -0.010 0.000 1.019 1017 N CA 1.588 54.691 53.050 0.088 0.000 0.856 1017 N CB -0.257 38.460 38.487 0.382 0.000 0.993 1017 N HN 0.633 nan 8.380 nan 0.000 0.426 1018 K N 1.541 121.953 120.400 0.020 0.000 2.009 1018 K HA -0.122 4.196 4.320 -0.003 0.000 0.210 1018 K C 2.097 178.677 176.600 -0.034 0.000 1.049 1018 K CA 1.246 57.514 56.287 -0.032 0.000 0.929 1018 K CB 0.012 32.502 32.500 -0.017 0.000 0.714 1018 K HN 0.027 nan 8.250 nan 0.000 0.440 1019 R N 0.045 120.547 120.500 0.003 0.000 2.091 1019 R HA -0.102 4.236 4.340 -0.003 0.000 0.238 1019 R C 2.434 178.735 176.300 0.002 0.000 1.136 1019 R CA 2.187 58.292 56.100 0.008 0.000 0.959 1019 R CB -0.233 30.085 30.300 0.031 0.000 0.856 1019 R HN 0.291 nan 8.270 nan 0.000 0.437 1020 M N 0.008 119.601 119.600 -0.012 0.000 2.117 1020 M HA -0.192 4.286 4.480 -0.003 0.000 0.262 1020 M C 2.093 178.431 176.300 0.064 0.000 1.065 1020 M CA 1.626 56.940 55.300 0.023 0.000 1.114 1020 M CB -0.194 32.296 32.600 -0.183 0.000 1.361 1020 M HN 0.157 nan 8.290 nan 0.000 0.408 1021 L N -0.514 120.672 121.223 -0.061 0.000 2.093 1021 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 1021 L C 2.260 179.087 176.870 -0.073 0.000 1.085 1021 L CA 1.209 55.984 54.840 -0.107 0.000 0.755 1021 L CB -0.613 41.278 42.059 -0.279 0.000 0.904 1021 L HN 0.344 nan 8.230 nan 0.000 0.435 1022 E N -0.389 119.778 120.200 -0.056 0.000 2.049 1022 E HA -0.276 4.072 4.350 -0.003 0.000 0.198 1022 E C 2.308 178.886 176.600 -0.036 0.000 1.007 1022 E CA 1.312 57.688 56.400 -0.040 0.000 0.809 1022 E CB 0.004 29.689 29.700 -0.025 0.000 0.749 1022 E HN 0.410 nan 8.360 nan 0.000 0.450 1023 Q N -0.122 119.664 119.800 -0.024 0.000 2.020 1023 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 1023 Q C 2.264 178.215 176.000 -0.082 0.000 0.982 1023 Q CA 1.457 57.238 55.803 -0.037 0.000 0.838 1023 Q CB -0.553 28.175 28.738 -0.016 0.000 0.899 1023 Q HN 0.284 nan 8.270 nan 0.000 0.423 1024 A N 1.280 124.037 122.820 -0.105 0.000 1.917 1024 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 1024 A C 2.112 179.622 177.584 -0.124 0.000 1.182 1024 A CA 1.551 53.475 52.037 -0.187 0.000 0.633 1024 A CB -0.542 18.337 19.000 -0.201 0.000 0.819 1024 A HN 0.269 nan 8.150 nan 0.000 0.448 1025 R N -0.631 119.819 120.500 -0.084 0.000 2.241 1025 R HA -0.095 4.244 4.340 -0.003 0.000 0.224 1025 R C 2.054 178.323 176.300 -0.052 0.000 1.101 1025 R CA 1.548 57.611 56.100 -0.062 0.000 0.995 1025 R CB -0.483 29.786 30.300 -0.051 0.000 0.870 1025 R HN 0.791 nan 8.270 nan 0.000 0.463 1026 T N -2.027 112.493 114.554 -0.056 0.000 3.113 1026 T HA 0.130 4.478 4.350 -0.003 0.000 0.256 1026 T C 0.934 175.607 174.700 -0.046 0.000 1.131 1026 T CA 0.103 62.176 62.100 -0.044 0.000 1.074 1026 T CB 0.014 68.858 68.868 -0.039 0.000 0.944 1026 T HN -0.034 nan 8.240 nan 0.000 0.516 1027 L N 0.886 122.073 121.223 -0.060 0.000 2.454 1027 L HA 0.509 4.847 4.340 -0.003 0.000 0.256 1027 L C 0.489 177.337 176.870 -0.036 0.000 1.136 1027 L CA -0.952 53.856 54.840 -0.053 0.000 0.804 1027 L CB 0.796 42.808 42.059 -0.078 0.000 1.181 1027 L HN 0.166 nan 8.230 nan 0.000 0.469 1028 E N -0.266 119.921 120.200 -0.022 0.000 2.248 1028 E HA 0.367 4.715 4.350 -0.003 0.000 0.272 1028 E C 0.361 176.961 176.600 0.000 0.000 1.008 1028 E CA 0.045 56.440 56.400 -0.009 0.000 0.856 1028 E CB 1.358 31.057 29.700 -0.003 0.000 1.120 1028 E HN 0.791 nan 8.360 nan 0.000 0.397 1029 G N 0.883 109.687 108.800 0.006 0.000 2.198 1029 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 1029 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 1029 G C -0.106 174.798 174.900 0.007 0.000 1.025 1029 G CA 0.118 45.229 45.100 0.018 0.000 0.769 1029 G HN 0.286 nan 8.290 nan 0.000 0.507 1030 V N 0.291 120.198 119.914 -0.012 0.000 2.394 1030 V HA 0.549 4.667 4.120 -0.003 0.000 0.282 1030 V C 0.410 176.497 176.094 -0.011 0.000 1.031 1030 V CA -0.606 61.678 62.300 -0.028 0.000 0.881 1030 V CB 1.851 33.639 31.823 -0.058 0.000 0.982 1030 V HN 0.413 nan 8.190 nan 0.000 0.451 1031 E N 4.556 124.756 120.200 0.000 0.000 2.171 1031 E HA 0.572 4.920 4.350 -0.003 0.000 0.271 1031 E C -1.364 175.248 176.600 0.019 0.000 0.916 1031 E CA -0.662 55.748 56.400 0.017 0.000 0.774 1031 E CB 1.638 31.362 29.700 0.041 0.000 1.128 1031 E HN 0.611 nan 8.360 nan 0.000 0.403 1032 I N 4.316 124.897 120.570 0.018 0.000 2.378 1032 I HA 0.372 4.540 4.170 -0.003 0.000 0.291 1032 I C -0.087 176.063 176.117 0.054 0.000 0.992 1032 I CA -0.602 60.716 61.300 0.029 0.000 1.154 1032 I CB 1.445 39.441 38.000 -0.006 0.000 1.315 1032 I HN 0.295 nan 8.210 nan 0.000 0.448 1033 R N 3.907 124.454 120.500 0.078 0.000 2.337 1033 R HA 0.328 4.666 4.340 -0.003 0.000 0.319 1033 R C -0.576 175.779 176.300 0.092 0.000 0.954 1033 R CA -0.438 55.706 56.100 0.073 0.000 0.840 1033 R CB 1.845 32.200 30.300 0.092 0.000 1.164 1033 R HN 0.538 nan 8.270 nan 0.000 0.472 1034 S N 4.527 120.284 115.700 0.096 0.000 2.415 1034 S HA 0.179 4.647 4.470 -0.003 0.000 0.313 1034 S C 1.496 176.100 174.600 0.008 0.000 1.067 1034 S CA -0.640 57.647 58.200 0.145 0.000 1.099 1034 S CB 0.301 63.634 63.200 0.220 0.000 0.991 1034 S HN 0.636 nan 8.310 nan 0.000 0.491 1035 L N 4.248 125.446 121.223 -0.042 0.000 2.012 1035 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 1035 L C 1.449 178.217 176.870 -0.171 0.000 1.073 1035 L CA 1.658 56.434 54.840 -0.107 0.000 0.748 1035 L CB -0.553 41.361 42.059 -0.241 0.000 0.891 1035 L HN 0.717 nan 8.230 nan 0.000 0.431 1036 Y N -0.545 119.675 120.300 -0.133 0.000 2.571 1036 Y HA -0.195 4.354 4.550 -0.003 0.000 0.294 1036 Y C 2.634 178.476 175.900 -0.095 0.000 1.141 1036 Y CA 0.838 58.868 58.100 -0.116 0.000 1.308 1036 Y CB -0.075 38.283 38.460 -0.170 0.000 1.002 1036 Y HN 0.246 nan 8.280 nan 0.000 0.551 1037 Q N 0.283 120.088 119.800 0.010 0.000 2.165 1037 Q HA -0.020 4.318 4.340 -0.003 0.000 0.197 1037 Q C 1.736 177.668 176.000 -0.114 0.000 0.952 1037 Q CA 1.332 57.115 55.803 -0.033 0.000 0.848 1037 Q CB -0.327 28.403 28.738 -0.014 0.000 0.931 1037 Q HN 0.500 nan 8.270 nan 0.000 0.470 1038 L N -0.866 120.208 121.223 -0.249 0.000 2.109 1038 L HA -0.016 4.322 4.340 -0.003 0.000 0.207 1038 L C 0.318 176.772 176.870 -0.694 0.000 1.086 1038 L CA 0.851 55.345 54.840 -0.576 0.000 0.760 1038 L CB 0.100 41.599 42.059 -0.934 0.000 0.910 1038 L HN 0.242 nan 8.230 nan 0.000 0.437 1039 Y N -1.601 118.662 120.300 -0.063 0.000 2.477 1039 Y HA 0.239 4.787 4.550 -0.003 0.000 0.340 1039 Y C -1.665 174.218 175.900 -0.029 0.000 0.987 1039 Y CA -1.665 56.397 58.100 -0.064 0.000 1.127 1039 Y CB 0.140 38.516 38.460 -0.140 0.000 1.139 1039 Y HN -0.052 nan 8.280 nan 0.000 0.637 1040 P HA -0.163 nan 4.420 nan 0.000 0.219 1040 P C 0.232 177.735 177.300 0.338 0.000 1.146 1040 P CA 1.594 64.834 63.100 0.232 0.000 0.808 1040 P CB 0.484 32.278 31.700 0.157 0.000 0.779 1041 D N -1.510 119.068 120.400 0.295 0.000 2.388 1041 D HA 0.100 4.738 4.640 -0.003 0.000 0.221 1041 D C -0.130 176.397 176.300 0.378 0.000 1.133 1041 D CA -0.398 53.765 54.000 0.272 0.000 0.831 1041 D CB -0.208 40.700 40.800 0.180 0.000 0.962 1041 D HN -0.017 nan 8.370 nan 0.000 0.502 1042 F N 2.021 122.005 119.950 0.057 0.000 3.074 1042 F HA -0.238 4.287 4.527 -0.004 0.000 0.287 1042 F C 0.091 175.877 175.800 -0.023 0.000 0.932 1042 F CA -0.079 57.922 58.000 0.002 0.000 0.995 1042 F CB -2.306 36.702 39.000 0.015 0.000 0.966 1042 F HN 0.150 nan 8.300 nan 0.000 0.721 1043 N N 0.813 119.567 118.700 0.089 0.000 2.851 1043 N HA 0.386 5.124 4.740 -0.003 0.000 0.248 1043 N C -0.239 175.137 175.510 -0.223 0.000 1.221 1043 N CA -0.442 52.606 53.050 -0.003 0.000 0.847 1043 N CB 0.271 38.809 38.487 0.086 0.000 1.150 1043 N HN 0.345 nan 8.380 nan 0.000 0.507 1044 I N 0.373 120.654 120.570 -0.482 0.000 2.588 1044 I HA -0.032 4.136 4.170 -0.003 0.000 0.283 1044 I C 0.446 176.296 176.117 -0.445 0.000 1.119 1044 I CA 0.033 60.791 61.300 -0.904 0.000 1.419 1044 I CB 0.566 38.124 38.000 -0.737 0.000 1.394 1044 I HN 0.321 nan 8.210 nan 0.000 0.562 1045 D N 7.218 127.416 120.400 -0.336 0.000 2.441 1045 D HA 0.205 4.843 4.640 -0.003 0.000 0.221 1045 D C 0.981 177.205 176.300 -0.125 0.000 1.156 1045 D CA -0.130 53.821 54.000 -0.081 0.000 0.896 1045 D CB 0.668 41.532 40.800 0.106 0.000 1.028 1045 D HN 0.385 nan 8.370 nan 0.000 0.509 1046 I N 2.565 123.025 120.570 -0.183 0.000 2.179 1046 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 1046 I C 2.403 178.374 176.117 -0.244 0.000 1.088 1046 I CA 1.087 62.235 61.300 -0.253 0.000 1.357 1046 I CB -0.147 37.702 38.000 -0.252 0.000 1.051 1046 I HN 0.403 nan 8.210 nan 0.000 0.409 1047 A N 0.909 123.625 122.820 -0.173 0.000 1.883 1047 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 1047 A C 2.568 180.092 177.584 -0.100 0.000 1.186 1047 A CA 2.155 54.101 52.037 -0.152 0.000 0.624 1047 A CB -0.979 17.964 19.000 -0.094 0.000 0.822 1047 A HN 0.446 nan 8.150 nan 0.000 0.444 1048 A N -0.543 122.251 122.820 -0.042 0.000 1.902 1048 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 1048 A C 1.940 179.560 177.584 0.059 0.000 1.181 1048 A CA 1.796 53.847 52.037 0.022 0.000 0.623 1048 A CB -0.447 18.593 19.000 0.068 0.000 0.818 1048 A HN 0.476 nan 8.150 nan 0.000 0.443 1049 E N 0.084 120.315 120.200 0.052 0.000 2.077 1049 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 1049 E C 2.154 178.788 176.600 0.056 0.000 0.989 1049 E CA 1.402 57.878 56.400 0.127 0.000 0.800 1049 E CB -0.518 29.216 29.700 0.056 0.000 0.746 1049 E HN 0.791 nan 8.360 nan 0.000 0.452 1050 Q N 0.264 119.956 119.800 -0.179 0.000 2.170 1050 Q HA -0.143 4.195 4.340 -0.003 0.000 0.203 1050 Q C 2.170 178.202 176.000 0.053 0.000 0.976 1050 Q CA 0.948 56.562 55.803 -0.316 0.000 0.858 1050 Q CB 0.008 28.178 28.738 -0.947 0.000 0.907 1050 Q HN 0.181 nan 8.270 nan 0.000 0.433 1051 E N 0.829 121.052 120.200 0.039 0.000 2.072 1051 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 1051 E C 1.802 178.489 176.600 0.146 0.000 0.985 1051 E CA 1.210 57.670 56.400 0.100 0.000 0.801 1051 E CB 0.013 29.747 29.700 0.056 0.000 0.750 1051 E HN 0.302 nan 8.360 nan 0.000 0.452 1052 A N 1.131 124.045 122.820 0.157 0.000 1.930 1052 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 1052 A C 2.462 180.183 177.584 0.229 0.000 1.175 1052 A CA 0.990 53.135 52.037 0.180 0.000 0.627 1052 A CB -0.604 18.513 19.000 0.195 0.000 0.815 1052 A HN 0.298 nan 8.150 nan 0.000 0.443 1053 L N -0.540 120.869 121.223 0.311 0.000 2.093 1053 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 1053 L C 2.762 179.820 176.870 0.313 0.000 1.085 1053 L CA 1.220 56.291 54.840 0.386 0.000 0.755 1053 L CB -0.397 42.017 42.059 0.592 0.000 0.904 1053 L HN 0.304 nan 8.230 nan 0.000 0.435 1054 S N -0.186 115.701 115.700 0.311 0.000 2.402 1054 S HA -0.196 4.272 4.470 -0.003 0.000 0.233 1054 S C 1.871 176.562 174.600 0.152 0.000 1.030 1054 S CA 1.395 59.730 58.200 0.227 0.000 1.003 1054 S CB -0.206 63.124 63.200 0.216 0.000 0.813 1054 S HN 0.407 nan 8.310 nan 0.000 0.477 1055 R N 0.275 120.864 120.500 0.148 0.000 2.334 1055 R HA 0.362 4.701 4.340 -0.003 0.000 0.216 1055 R C 0.260 176.626 176.300 0.110 0.000 0.905 1055 R CA -0.006 56.162 56.100 0.114 0.000 1.064 1055 R CB 0.366 30.727 30.300 0.101 0.000 1.046 1055 R HN 0.231 nan 8.270 nan 0.000 0.508 1056 A N 0.484 123.379 122.820 0.125 0.000 2.312 1056 A HA 0.270 4.589 4.320 -0.003 0.000 0.328 1056 A C -0.189 177.456 177.584 0.101 0.000 1.158 1056 A CA -0.725 51.373 52.037 0.102 0.000 0.821 1056 A CB 0.849 19.916 19.000 0.112 0.000 1.170 1056 A HN 0.015 nan 8.150 nan 0.000 0.490 1057 D N 0.318 120.773 120.400 0.092 0.000 2.394 1057 D HA 0.077 4.715 4.640 -0.003 0.000 0.226 1057 D C -0.170 176.115 176.300 -0.025 0.000 0.990 1057 D CA 0.691 54.788 54.000 0.162 0.000 0.902 1057 D CB 0.275 41.298 40.800 0.372 0.000 1.038 1057 D HN 0.334 nan 8.370 nan 0.000 0.499 1058 L N 1.685 122.684 121.223 -0.374 0.000 2.305 1058 L HA 0.404 4.742 4.340 -0.003 0.000 0.284 1058 L C -0.953 175.720 176.870 -0.328 0.000 1.013 1058 L CA -0.519 53.908 54.840 -0.689 0.000 0.819 1058 L CB 1.268 42.440 42.059 -1.479 0.000 1.227 1058 L HN -0.189 nan 8.230 nan 0.000 0.417 1059 I N 5.719 126.162 120.570 -0.211 0.000 2.331 1059 I HA 0.423 4.591 4.170 -0.003 0.000 0.292 1059 I C -0.591 175.413 176.117 -0.188 0.000 0.998 1059 I CA -0.695 60.544 61.300 -0.101 0.000 1.267 1059 I CB 1.572 39.589 38.000 0.028 0.000 1.386 1059 I HN 0.260 nan 8.210 nan 0.000 0.476 1060 V N 5.236 125.099 119.914 -0.085 0.000 2.448 1060 V HA 0.309 4.427 4.120 -0.003 0.000 0.295 1060 V C -0.862 175.351 176.094 0.198 0.000 1.025 1060 V CA -0.641 61.650 62.300 -0.015 0.000 0.859 1060 V CB 1.469 33.312 31.823 0.034 0.000 0.988 1060 V HN 0.546 nan 8.190 nan 0.000 0.431 1061 W N 3.881 125.268 121.300 0.145 0.000 2.357 1061 W HA 0.506 5.164 4.660 -0.003 0.000 0.317 1061 W C 0.236 176.925 176.519 0.283 0.000 1.101 1061 W CA -0.825 56.638 57.345 0.198 0.000 1.380 1061 W CB 0.540 30.180 29.460 0.298 0.000 1.266 1061 W HN 0.575 nan 8.180 nan 0.000 0.419 1062 Q N 4.436 124.493 119.800 0.427 0.000 2.333 1062 Q HA 0.432 4.770 4.340 -0.003 0.000 0.265 1062 Q C -0.927 175.287 176.000 0.356 0.000 0.989 1062 Q CA -0.381 55.596 55.803 0.291 0.000 0.842 1062 Q CB 1.385 30.270 28.738 0.246 0.000 1.262 1062 Q HN 0.678 nan 8.270 nan 0.000 0.451 1063 H N 1.029 120.186 119.070 0.145 0.000 3.024 1063 H HA 0.530 5.084 4.556 -0.003 0.000 0.324 1063 H C -3.098 172.216 175.328 -0.023 0.000 1.347 1063 H CA -1.834 54.246 56.048 0.054 0.000 1.182 1063 H CB 1.012 30.796 29.762 0.037 0.000 1.889 1063 H HN 0.323 nan 8.280 nan 0.000 0.528 1064 P HA 0.096 nan 4.420 nan 0.000 0.275 1064 P C -0.336 177.032 177.300 0.114 0.000 1.227 1064 P CA -0.483 62.547 63.100 -0.116 0.000 0.781 1064 P CB 1.062 32.597 31.700 -0.275 0.000 0.906 1065 M N 3.293 122.909 119.600 0.028 0.000 2.219 1065 M HA 0.133 4.611 4.480 -0.003 0.000 0.353 1065 M C -0.587 175.756 176.300 0.072 0.000 1.304 1065 M CA 0.727 56.149 55.300 0.204 0.000 1.115 1065 M CB 0.156 32.883 32.600 0.210 0.000 1.664 1065 M HN 0.279 nan 8.290 nan 0.000 0.459 1066 Q N 4.376 124.246 119.800 0.116 0.000 2.321 1066 Q HA 0.268 4.606 4.340 -0.003 0.000 0.270 1066 Q C -1.567 174.501 176.000 0.113 0.000 1.032 1066 Q CA -0.569 55.227 55.803 -0.012 0.000 0.784 1066 Q CB 1.368 30.131 28.738 0.042 0.000 1.264 1066 Q HN 0.943 nan 8.270 nan 0.000 0.448 1067 W N 2.526 123.848 121.300 0.037 0.000 6.351 1067 W HA -0.317 4.341 4.660 -0.003 0.000 0.403 1067 W C -0.630 176.057 176.519 0.279 0.000 1.540 1067 W CA 0.562 57.974 57.345 0.111 0.000 1.055 1067 W CB -2.006 27.575 29.460 0.201 0.000 2.721 1067 W HN 0.921 nan 8.180 nan 0.000 1.542 1068 Y N -2.896 117.665 120.300 0.435 0.000 4.668 1068 Y HA -0.345 4.203 4.550 -0.003 0.000 0.234 1068 Y C 1.088 177.200 175.900 0.353 0.000 1.056 1068 Y CA 1.304 59.667 58.100 0.439 0.000 2.025 1068 Y CB -2.055 36.645 38.460 0.399 0.000 1.613 1068 Y HN 0.255 nan 8.280 nan 0.000 0.653 1069 S N -1.104 114.849 115.700 0.421 0.000 3.211 1069 S HA 0.826 5.294 4.470 -0.003 0.000 0.320 1069 S C -0.847 173.942 174.600 0.315 0.000 1.225 1069 S CA -0.366 58.032 58.200 0.329 0.000 1.044 1069 S CB 0.584 63.932 63.200 0.247 0.000 1.410 1069 S HN 0.495 nan 8.310 nan 0.000 0.640 1070 I N 0.243 120.880 120.570 0.111 0.000 2.863 1070 I HA 0.740 4.908 4.170 -0.003 0.000 0.311 1070 I C -2.841 173.189 176.117 -0.146 0.000 1.026 1070 I CA -2.810 58.375 61.300 -0.192 0.000 1.077 1070 I CB 1.427 39.245 38.000 -0.303 0.000 1.262 1070 I HN 0.304 nan 8.210 nan 0.000 0.461 1071 P HA 0.256 nan 4.420 nan 0.000 0.272 1071 P C -2.226 175.085 177.300 0.019 0.000 1.223 1071 P CA -1.054 62.031 63.100 -0.026 0.000 0.784 1071 P CB 0.035 31.750 31.700 0.025 0.000 0.923 1072 P HA -0.187 nan 4.420 nan 0.000 0.217 1072 P C 1.351 178.676 177.300 0.041 0.000 1.151 1072 P CA 0.985 64.192 63.100 0.178 0.000 0.849 1072 P CB -0.094 31.830 31.700 0.374 0.000 0.787 1073 L N -1.343 119.777 121.223 -0.173 0.000 2.156 1073 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 1073 L C 2.061 178.674 176.870 -0.428 0.000 1.095 1073 L CA 1.477 55.890 54.840 -0.711 0.000 0.770 1073 L CB -1.427 39.717 42.059 -1.524 0.000 0.914 1073 L HN -0.130 nan 8.230 nan 0.000 0.439 1074 L N -0.319 120.709 121.223 -0.326 0.000 2.046 1074 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 1074 L C 2.480 179.175 176.870 -0.293 0.000 1.077 1074 L CA 1.826 56.450 54.840 -0.360 0.000 0.747 1074 L CB -0.802 40.986 42.059 -0.452 0.000 0.896 1074 L HN 0.238 nan 8.230 nan 0.000 0.432 1075 K N -0.503 119.756 120.400 -0.235 0.000 2.057 1075 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 1075 K C 2.028 178.550 176.600 -0.130 0.000 1.050 1075 K CA 1.685 57.861 56.287 -0.185 0.000 0.935 1075 K CB -0.758 31.673 32.500 -0.115 0.000 0.715 1075 K HN 0.307 nan 8.250 nan 0.000 0.439 1076 L N -0.261 120.896 121.223 -0.111 0.000 2.017 1076 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 1076 L C 2.040 178.843 176.870 -0.110 0.000 1.073 1076 L CA 1.925 56.711 54.840 -0.090 0.000 0.745 1076 L CB -0.763 41.237 42.059 -0.097 0.000 0.894 1076 L HN 0.457 nan 8.230 nan 0.000 0.432 1077 W N 0.346 121.443 121.300 -0.338 0.000 2.317 1077 W HA -0.293 4.366 4.660 -0.002 0.000 0.318 1077 W C 2.344 178.660 176.519 -0.339 0.000 1.227 1077 W CA 2.640 59.785 57.345 -0.334 0.000 1.269 1077 W CB -0.239 29.007 29.460 -0.358 0.000 1.155 1077 W HN 0.192 nan 8.180 nan 0.000 0.484 1078 I N 0.455 120.961 120.570 -0.108 0.000 2.127 1078 I HA -0.361 3.807 4.170 -0.003 0.000 0.241 1078 I C 2.113 178.097 176.117 -0.222 0.000 1.075 1078 I CA 2.001 63.083 61.300 -0.363 0.000 1.334 1078 I CB -0.819 36.968 38.000 -0.354 0.000 1.040 1078 I HN -0.089 nan 8.210 nan 0.000 0.405 1079 D N 0.718 121.044 120.400 -0.124 0.000 2.149 1079 D HA -0.157 4.481 4.640 -0.003 0.000 0.198 1079 D C 2.198 178.482 176.300 -0.027 0.000 0.990 1079 D CA 1.140 55.118 54.000 -0.036 0.000 0.839 1079 D CB -0.109 40.675 40.800 -0.026 0.000 0.948 1079 D HN 0.220 nan 8.370 nan 0.000 0.460 1080 K N -0.062 120.264 120.400 -0.123 0.000 2.128 1080 K HA 0.097 4.415 4.320 -0.003 0.000 0.202 1080 K C 2.138 178.616 176.600 -0.203 0.000 1.050 1080 K CA 0.259 56.456 56.287 -0.149 0.000 0.966 1080 K CB -0.323 32.054 32.500 -0.205 0.000 0.759 1080 K HN 0.101 nan 8.250 nan 0.000 0.454 1081 V N 0.653 120.339 119.914 -0.380 0.000 2.725 1081 V HA -0.007 4.111 4.120 -0.003 0.000 0.247 1081 V C 0.681 176.789 176.094 0.023 0.000 1.058 1081 V CA 0.603 62.630 62.300 -0.454 0.000 1.080 1081 V CB -0.266 30.895 31.823 -1.103 0.000 0.713 1081 V HN 0.018 nan 8.190 nan 0.000 0.465 1082 F N 2.857 122.752 119.950 -0.092 0.000 2.661 1082 F HA 0.321 4.846 4.527 -0.004 0.000 0.356 1082 F C 1.094 177.090 175.800 0.327 0.000 1.244 1082 F CA -1.045 57.088 58.000 0.222 0.000 1.290 1082 F CB -0.984 38.169 39.000 0.255 0.000 1.677 1082 F HN 0.110 nan 8.300 nan 0.000 0.649 1083 S N -0.153 115.790 115.700 0.405 0.000 2.646 1083 S HA 0.281 4.749 4.470 -0.003 0.000 0.276 1083 S C -0.344 174.283 174.600 0.045 0.000 1.222 1083 S CA -0.744 57.610 58.200 0.258 0.000 1.014 1083 S CB 0.949 64.205 63.200 0.093 0.000 0.991 1083 S HN 0.542 nan 8.310 nan 0.000 0.533 1084 H N 0.558 119.478 119.070 -0.250 0.000 3.070 1084 H HA 0.377 4.931 4.556 -0.003 0.000 0.313 1084 H C 1.588 176.740 175.328 -0.293 0.000 0.997 1084 H CA 1.823 57.477 56.048 -0.656 0.000 1.438 1084 H CB -0.310 29.272 29.762 -0.299 0.000 1.455 1084 H HN 1.162 nan 8.280 nan 0.000 0.575 1085 G N 2.723 111.076 108.800 -0.744 0.000 2.176 1085 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.253 1085 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.253 1085 G C 0.782 175.595 174.900 -0.144 0.000 0.979 1085 G CA 0.579 45.446 45.100 -0.389 0.000 0.641 1085 G HN 0.715 nan 8.290 nan 0.000 0.530 1086 W N -0.306 120.816 121.300 -0.297 0.000 3.772 1086 W HA 0.582 5.240 4.660 -0.003 0.000 0.224 1086 W C 2.182 178.579 176.519 -0.204 0.000 1.009 1086 W CA 1.814 59.039 57.345 -0.200 0.000 1.889 1086 W CB -0.168 29.220 29.460 -0.121 0.000 0.909 1086 W HN 0.462 nan 8.180 nan 0.000 0.794 1087 A N -0.859 121.974 122.820 0.022 0.000 2.085 1087 A HA 0.304 4.622 4.320 -0.003 0.000 0.208 1087 A C -0.242 177.358 177.584 0.026 0.000 1.191 1087 A CA 1.265 53.254 52.037 -0.081 0.000 0.799 1087 A CB -0.366 18.697 19.000 0.105 0.000 0.877 1087 A HN 0.543 nan 8.150 nan 0.000 0.473 1088 Y N -4.407 115.852 120.300 -0.069 0.000 2.744 1088 Y HA 0.578 5.126 4.550 -0.003 0.000 0.330 1088 Y C 0.390 176.209 175.900 -0.135 0.000 1.263 1088 Y CA -1.308 56.748 58.100 -0.073 0.000 1.065 1088 Y CB 0.116 38.642 38.460 0.110 0.000 1.306 1088 Y HN 1.179 nan 8.280 nan 0.000 0.459 1089 G N 0.374 109.152 108.800 -0.036 0.000 2.796 1089 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.226 1089 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.226 1089 G C -0.982 173.796 174.900 -0.204 0.000 1.381 1089 G CA 0.064 45.069 45.100 -0.159 0.000 0.867 1089 G HN 1.502 nan 8.290 nan 0.000 0.552 1090 H N 0.843 119.784 119.070 -0.214 0.000 3.107 1090 H HA 0.426 4.980 4.556 -0.003 0.000 0.301 1090 H C 1.713 176.922 175.328 -0.197 0.000 0.981 1090 H CA 2.128 58.086 56.048 -0.149 0.000 1.443 1090 H CB 0.072 29.787 29.762 -0.078 0.000 1.479 1090 H HN 2.324 nan 8.280 nan 0.000 0.564 1091 G N 2.987 111.400 108.800 -0.645 0.000 2.179 1091 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 1091 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 1091 G C 0.785 175.449 174.900 -0.394 0.000 0.977 1091 G CA 0.246 45.044 45.100 -0.504 0.000 0.641 1091 G HN 1.072 nan 8.290 nan 0.000 0.533 1092 G N 0.735 109.296 108.800 -0.398 0.000 3.209 1092 G HA2 0.522 4.480 3.960 -0.003 0.000 0.274 1092 G HA3 0.522 4.480 3.960 -0.003 0.000 0.274 1092 G C 0.883 175.437 174.900 -0.575 0.000 0.850 1092 G CA 1.114 45.963 45.100 -0.419 0.000 1.907 1092 G HN 1.262 nan 8.290 nan 0.000 0.591 1093 T N -2.306 111.816 114.554 -0.720 0.000 3.145 1093 T HA 0.407 4.755 4.350 -0.003 0.000 0.281 1093 T C 2.021 176.235 174.700 -0.811 0.000 1.003 1093 T CA 0.716 62.154 62.100 -1.105 0.000 0.901 1093 T CB 0.879 69.207 68.868 -0.900 0.000 1.112 1093 T HN 0.308 nan 8.240 nan 0.000 0.535 1094 A N 1.628 123.935 122.820 -0.854 0.000 2.024 1094 A HA 0.189 4.507 4.320 -0.003 0.000 0.220 1094 A C 2.011 179.212 177.584 -0.639 0.000 1.164 1094 A CA 1.100 52.594 52.037 -0.904 0.000 0.643 1094 A CB -0.630 17.240 19.000 -1.882 0.000 0.806 1094 A HN 0.611 nan 8.150 nan 0.000 0.451 1095 L N -1.334 119.563 121.223 -0.543 0.000 2.616 1095 L HA 0.134 4.472 4.340 -0.003 0.000 0.229 1095 L C 0.066 176.908 176.870 -0.047 0.000 1.110 1095 L CA -0.540 54.142 54.840 -0.264 0.000 0.884 1095 L CB -0.208 41.674 42.059 -0.296 0.000 1.115 1095 L HN 0.258 nan 8.230 nan 0.000 0.481 1096 H N 0.932 119.869 119.070 -0.222 0.000 3.070 1096 H HA 0.219 4.773 4.556 -0.003 0.000 0.313 1096 H C 1.260 176.524 175.328 -0.106 0.000 0.997 1096 H CA 0.587 56.541 56.048 -0.156 0.000 1.438 1096 H CB 0.418 30.087 29.762 -0.155 0.000 1.455 1096 H HN 0.287 nan 8.280 nan 0.000 0.575 1097 G N 2.714 111.506 108.800 -0.013 0.000 2.217 1097 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.246 1097 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.246 1097 G C 0.461 175.371 174.900 0.017 0.000 0.990 1097 G CA 0.119 45.215 45.100 -0.006 0.000 0.627 1097 G HN 0.555 nan 8.290 nan 0.000 0.522 1098 K N 0.717 121.121 120.400 0.007 0.000 2.126 1098 K HA 0.512 4.830 4.320 -0.003 0.000 0.257 1098 K C 0.034 176.599 176.600 -0.058 0.000 1.007 1098 K CA -0.502 55.822 56.287 0.063 0.000 0.928 1098 K CB 0.497 33.029 32.500 0.053 0.000 1.013 1098 K HN 0.434 nan 8.250 nan 0.000 0.473 1099 H N 0.839 119.905 119.070 -0.008 0.000 2.533 1099 H HA 0.320 4.874 4.556 -0.003 0.000 0.343 1099 H C -0.941 174.281 175.328 -0.177 0.000 1.160 1099 H CA -0.874 55.133 56.048 -0.067 0.000 1.218 1099 H CB 1.745 31.469 29.762 -0.064 0.000 1.566 1099 H HN 0.172 nan 8.280 nan 0.000 0.522 1100 L N 3.265 124.443 121.223 -0.074 0.000 2.381 1100 L HA 0.326 4.664 4.340 -0.003 0.000 0.274 1100 L C -1.638 175.051 176.870 -0.301 0.000 0.988 1100 L CA -0.756 53.958 54.840 -0.210 0.000 0.824 1100 L CB 1.543 43.486 42.059 -0.193 0.000 1.263 1100 L HN 0.397 nan 8.230 nan 0.000 0.410 1101 L N 4.996 126.023 121.223 -0.328 0.000 2.341 1101 L HA 0.554 4.892 4.340 -0.003 0.000 0.278 1101 L C -1.685 175.126 176.870 -0.098 0.000 1.005 1101 L CA -0.157 54.509 54.840 -0.290 0.000 0.818 1101 L CB 1.537 43.465 42.059 -0.218 0.000 1.259 1101 L HN 0.761 nan 8.230 nan 0.000 0.418 1102 W N 6.108 127.221 121.300 -0.312 0.000 2.332 1102 W HA 0.675 5.333 4.660 -0.003 0.000 0.306 1102 W C -0.783 175.762 176.519 0.043 0.000 1.149 1102 W CA -1.218 56.125 57.345 -0.004 0.000 1.271 1102 W CB 1.175 30.715 29.460 0.134 0.000 1.243 1102 W HN 0.731 nan 8.180 nan 0.000 0.459 1103 A N 6.530 129.358 122.820 0.012 0.000 2.328 1103 A HA 0.609 4.927 4.320 -0.003 0.000 0.318 1103 A C -1.773 175.562 177.584 -0.416 0.000 1.347 1103 A CA -0.600 51.351 52.037 -0.145 0.000 0.842 1103 A CB 1.010 19.950 19.000 -0.100 0.000 1.148 1103 A HN 0.576 nan 8.150 nan 0.000 0.499 1104 V N 3.174 122.698 119.914 -0.650 0.000 2.735 1104 V HA 0.841 4.959 4.120 -0.003 0.000 0.310 1104 V C 0.076 175.829 176.094 -0.570 0.000 1.061 1104 V CA 0.184 62.000 62.300 -0.806 0.000 0.913 1104 V CB 2.416 33.458 31.823 -1.302 0.000 1.005 1104 V HN 1.109 nan 8.190 nan 0.000 0.428 1105 T N 2.073 116.369 114.554 -0.430 0.000 2.895 1105 T HA 0.795 5.143 4.350 -0.003 0.000 0.283 1105 T C -0.274 174.254 174.700 -0.286 0.000 1.014 1105 T CA -0.063 61.830 62.100 -0.345 0.000 1.037 1105 T CB 1.532 70.269 68.868 -0.219 0.000 1.006 1105 T HN 1.164 nan 8.240 nan 0.000 0.468 1106 T N -0.897 113.490 114.554 -0.280 0.000 2.893 1106 T HA 0.633 4.981 4.350 -0.003 0.000 0.293 1106 T C 1.269 175.734 174.700 -0.392 0.000 1.027 1106 T CA -0.323 61.658 62.100 -0.200 0.000 0.988 1106 T CB 1.499 70.433 68.868 0.110 0.000 1.043 1106 T HN 0.775 nan 8.240 nan 0.000 0.461 1107 G N 1.345 109.688 108.800 -0.762 0.000 2.408 1107 G HA2 0.373 4.331 3.960 -0.003 0.000 0.215 1107 G HA3 0.373 4.331 3.960 -0.003 0.000 0.215 1107 G C 0.776 175.121 174.900 -0.926 0.000 1.156 1107 G CA 0.144 44.326 45.100 -1.531 0.000 0.793 1107 G HN 1.126 nan 8.290 nan 0.000 0.535 1108 G N -0.365 108.035 108.800 -0.667 0.000 2.537 1108 G HA2 0.499 4.457 3.960 -0.003 0.000 0.273 1108 G HA3 0.499 4.457 3.960 -0.003 0.000 0.273 1108 G C 0.453 175.265 174.900 -0.146 0.000 1.189 1108 G CA 0.149 44.987 45.100 -0.436 0.000 0.881 1108 G HN 0.402 nan 8.290 nan 0.000 0.535 1109 G N -1.018 107.740 108.800 -0.070 0.000 2.563 1109 G HA2 0.324 4.282 3.960 -0.003 0.000 0.283 1109 G HA3 0.324 4.282 3.960 -0.003 0.000 0.283 1109 G C 0.708 175.571 174.900 -0.061 0.000 1.309 1109 G CA -0.195 44.868 45.100 -0.061 0.000 1.022 1109 G HN 0.609 nan 8.290 nan 0.000 0.501 1110 E N -0.727 119.378 120.200 -0.158 0.000 2.171 1110 E HA -0.220 4.128 4.350 -0.003 0.000 0.197 1110 E C 2.746 179.436 176.600 0.149 0.000 0.997 1110 E CA 1.681 58.072 56.400 -0.016 0.000 0.810 1110 E CB 0.001 29.663 29.700 -0.064 0.000 0.738 1110 E HN 0.477 nan 8.360 nan 0.000 0.467 1111 S N -0.214 115.533 115.700 0.078 0.000 2.423 1111 S HA -0.209 4.260 4.470 -0.003 0.000 0.231 1111 S C 1.801 176.434 174.600 0.055 0.000 1.014 1111 S CA 1.213 59.457 58.200 0.073 0.000 0.965 1111 S CB -0.310 62.919 63.200 0.047 0.000 0.785 1111 S HN 0.355 nan 8.310 nan 0.000 0.495 1112 H N 0.981 119.978 119.070 -0.123 0.000 2.457 1112 H HA 0.024 4.578 4.556 -0.003 0.000 0.297 1112 H C 0.679 175.782 175.328 -0.374 0.000 1.092 1112 H CA 1.634 57.492 56.048 -0.317 0.000 1.309 1112 H CB -0.430 28.981 29.762 -0.584 0.000 1.382 1112 H HN 0.583 nan 8.280 nan 0.000 0.535 1113 F N 0.263 120.313 119.950 0.168 0.000 2.692 1113 F HA 0.162 4.687 4.527 -0.003 0.000 0.303 1113 F C 0.593 176.456 175.800 0.105 0.000 1.114 1113 F CA -0.102 58.016 58.000 0.197 0.000 1.361 1113 F CB 0.371 39.560 39.000 0.315 0.000 1.063 1113 F HN 0.022 nan 8.300 nan 0.000 0.550 1114 E N 2.392 122.668 120.200 0.126 0.000 1.856 1114 E HA 0.316 4.665 4.350 -0.003 0.000 0.263 1114 E C -0.323 176.289 176.600 0.019 0.000 1.137 1114 E CA 0.075 56.522 56.400 0.078 0.000 1.007 1114 E CB 0.810 30.543 29.700 0.055 0.000 1.117 1114 E HN 0.395 nan 8.360 nan 0.000 0.438 1115 I N -0.504 120.077 120.570 0.020 0.000 2.828 1115 I HA 0.468 4.636 4.170 -0.003 0.000 0.295 1115 I C -0.199 175.892 176.117 -0.043 0.000 1.459 1115 I CA 0.061 61.339 61.300 -0.038 0.000 1.015 1115 I CB 1.631 39.573 38.000 -0.095 0.000 1.345 1115 I HN 0.537 nan 8.210 nan 0.000 0.449 1116 G N 3.835 112.596 108.800 -0.065 0.000 2.782 1116 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.228 1116 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.228 1116 G C 0.351 175.189 174.900 -0.103 0.000 1.372 1116 G CA -0.025 45.030 45.100 -0.075 0.000 0.862 1116 G HN 1.532 nan 8.290 nan 0.000 0.547 1117 A N -0.997 121.706 122.820 -0.195 0.000 2.169 1117 A HA 0.344 4.662 4.320 -0.003 0.000 0.212 1117 A C 0.994 178.240 177.584 -0.563 0.000 1.153 1117 A CA 1.593 53.395 52.037 -0.391 0.000 0.756 1117 A CB -0.120 18.569 19.000 -0.519 0.000 0.813 1117 A HN 0.869 nan 8.150 nan 0.000 0.471 1118 H N 0.365 119.437 119.070 0.004 0.000 2.336 1118 H HA 0.256 4.810 4.556 -0.003 0.000 0.230 1118 H C -2.745 172.605 175.328 0.036 0.000 1.426 1118 H CA -1.777 54.281 56.048 0.016 0.000 1.359 1118 H CB -0.051 29.714 29.762 0.006 0.000 1.555 1118 H HN 0.375 nan 8.280 nan 0.000 0.512 1119 P HA 0.344 nan 4.420 nan 0.000 0.274 1119 P C 0.510 177.904 177.300 0.156 0.000 1.246 1119 P CA 0.178 63.351 63.100 0.122 0.000 0.795 1119 P CB 1.430 33.179 31.700 0.082 0.000 1.006 1120 G N -0.032 108.898 108.800 0.216 0.000 3.069 1120 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.686 1120 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.686 1120 G C -0.191 174.836 174.900 0.212 0.000 1.161 1120 G CA -0.387 44.846 45.100 0.221 0.000 0.804 1120 G HN 0.399 nan 8.290 nan 0.000 0.608 1121 F N 1.919 121.890 119.950 0.034 0.000 2.161 1121 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 1121 F C 2.565 178.378 175.800 0.022 0.000 1.089 1121 F CA 2.704 60.601 58.000 -0.173 0.000 1.282 1121 F CB 0.157 38.942 39.000 -0.357 0.000 1.010 1121 F HN 0.643 nan 8.300 nan 0.000 0.485 1122 D N -0.148 120.285 120.400 0.055 0.000 2.182 1122 D HA -0.170 4.468 4.640 -0.003 0.000 0.201 1122 D C 2.149 178.441 176.300 -0.014 0.000 0.986 1122 D CA 1.532 55.565 54.000 0.054 0.000 0.847 1122 D CB -1.201 39.691 40.800 0.153 0.000 0.942 1122 D HN 0.320 nan 8.370 nan 0.000 0.467 1123 V N 1.151 121.056 119.914 -0.015 0.000 2.490 1123 V HA -0.204 3.915 4.120 -0.003 0.000 0.250 1123 V C 2.716 178.769 176.094 -0.068 0.000 1.061 1123 V CA 1.036 63.325 62.300 -0.019 0.000 1.064 1123 V CB -0.579 31.266 31.823 0.037 0.000 0.670 1123 V HN 0.224 nan 8.190 nan 0.000 0.461 1124 L N 0.870 122.022 121.223 -0.119 0.000 2.376 1124 L HA -0.082 4.256 4.340 -0.003 0.000 0.219 1124 L C 2.506 179.281 176.870 -0.159 0.000 1.133 1124 L CA 1.369 56.151 54.840 -0.096 0.000 0.816 1124 L CB -0.571 41.425 42.059 -0.104 0.000 0.933 1124 L HN 0.555 nan 8.230 nan 0.000 0.449 1125 S N -1.228 114.392 115.700 -0.133 0.000 2.522 1125 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 1125 S C 1.819 176.223 174.600 -0.327 0.000 0.986 1125 S CA 0.548 58.623 58.200 -0.208 0.000 0.929 1125 S CB -0.034 63.349 63.200 0.305 0.000 0.769 1125 S HN 0.335 nan 8.310 nan 0.000 0.529 1126 Q N 2.976 122.632 119.800 -0.239 0.000 2.077 1126 Q HA -0.020 4.319 4.340 -0.003 0.000 0.206 1126 Q C -0.815 175.015 176.000 -0.283 0.000 0.989 1126 Q CA 2.309 57.956 55.803 -0.261 0.000 0.853 1126 Q CB -1.540 27.091 28.738 -0.179 0.000 0.907 1126 Q HN 0.464 nan 8.270 nan 0.000 0.418 1127 P HA -0.135 nan 4.420 nan 0.000 0.216 1127 P C 0.887 178.064 177.300 -0.204 0.000 1.150 1127 P CA 1.247 64.233 63.100 -0.190 0.000 0.837 1127 P CB -0.094 31.519 31.700 -0.146 0.000 0.786 1128 L N -0.955 120.092 121.223 -0.292 0.000 2.068 1128 L HA -0.112 4.226 4.340 -0.003 0.000 0.204 1128 L C 2.844 179.424 176.870 -0.483 0.000 1.076 1128 L CA 1.306 56.023 54.840 -0.205 0.000 0.753 1128 L CB -1.122 40.797 42.059 -0.234 0.000 0.910 1128 L HN -0.014 nan 8.230 nan 0.000 0.439 1129 Q N 0.517 119.657 119.800 -1.100 0.000 2.061 1129 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 1129 Q C 2.295 177.973 176.000 -0.536 0.000 0.984 1129 Q CA 2.021 57.021 55.803 -1.337 0.000 0.846 1129 Q CB -0.073 27.746 28.738 -1.533 0.000 0.902 1129 Q HN 0.515 nan 8.270 nan 0.000 0.421 1130 A N -0.010 122.599 122.820 -0.352 0.000 1.908 1130 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 1130 A C 2.219 179.766 177.584 -0.060 0.000 1.181 1130 A CA 1.995 53.929 52.037 -0.171 0.000 0.627 1130 A CB -1.023 17.884 19.000 -0.156 0.000 0.818 1130 A HN 0.496 nan 8.150 nan 0.000 0.445 1131 T N 0.365 114.903 114.554 -0.026 0.000 2.684 1131 T HA -0.078 4.270 4.350 -0.003 0.000 0.267 1131 T C 2.226 177.068 174.700 0.237 0.000 1.036 1131 T CA 1.744 63.931 62.100 0.145 0.000 1.148 1131 T CB -0.514 68.520 68.868 0.276 0.000 0.863 1131 T HN 0.628 nan 8.240 nan 0.000 0.436 1132 A N 1.121 124.034 122.820 0.155 0.000 1.883 1132 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 1132 A C 2.311 179.952 177.584 0.094 0.000 1.186 1132 A CA 1.410 53.542 52.037 0.159 0.000 0.624 1132 A CB -0.848 18.259 19.000 0.178 0.000 0.822 1132 A HN 0.520 nan 8.150 nan 0.000 0.444 1133 I N -2.375 118.219 120.570 0.040 0.000 2.179 1133 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 1133 I C 2.438 178.590 176.117 0.059 0.000 1.088 1133 I CA 1.782 63.094 61.300 0.021 0.000 1.357 1133 I CB -0.412 37.582 38.000 -0.010 0.000 1.051 1133 I HN 0.498 nan 8.210 nan 0.000 0.409 1134 Y N 0.269 120.553 120.300 -0.027 0.000 2.384 1134 Y HA -0.277 4.271 4.550 -0.004 0.000 0.289 1134 Y C 2.329 178.243 175.900 0.024 0.000 1.152 1134 Y CA 1.262 59.355 58.100 -0.013 0.000 1.258 1134 Y CB 0.052 38.492 38.460 -0.035 0.000 0.979 1134 Y HN 0.232 nan 8.280 nan 0.000 0.549 1135 C N -0.362 119.012 119.300 0.123 0.000 2.855 1135 C HA 0.420 4.878 4.460 -0.003 0.000 0.279 1135 C C 1.710 176.707 174.990 0.012 0.000 1.270 1135 C CA 0.546 59.589 59.018 0.042 0.000 1.702 1135 C CB -0.645 27.040 27.740 -0.092 0.000 1.949 1135 C HN 0.812 nan 8.230 nan 0.000 0.618 1136 G N 1.189 109.943 108.800 -0.077 0.000 2.143 1136 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.248 1136 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.248 1136 G C -0.025 174.790 174.900 -0.141 0.000 0.991 1136 G CA -0.072 44.871 45.100 -0.261 0.000 0.689 1136 G HN 0.532 nan 8.290 nan 0.000 0.522 1137 L N 0.419 121.607 121.223 -0.058 0.000 2.395 1137 L HA 0.334 4.672 4.340 -0.003 0.000 0.269 1137 L C 0.742 177.588 176.870 -0.040 0.000 1.133 1137 L CA -0.811 54.004 54.840 -0.042 0.000 0.812 1137 L CB 0.825 42.898 42.059 0.023 0.000 1.125 1137 L HN 0.119 nan 8.230 nan 0.000 0.452 1138 N N 3.145 121.768 118.700 -0.128 0.000 2.415 1138 N HA -0.004 4.735 4.740 -0.003 0.000 0.246 1138 N C -0.895 174.665 175.510 0.083 0.000 1.078 1138 N CA -0.272 52.716 53.050 -0.104 0.000 0.942 1138 N CB 0.703 38.915 38.487 -0.459 0.000 1.140 1138 N HN 0.517 nan 8.380 nan 0.000 0.501 1139 W N 7.058 128.345 121.300 -0.021 0.000 2.446 1139 W HA 0.182 4.840 4.660 -0.003 0.000 0.316 1139 W C -1.011 175.560 176.519 0.087 0.000 1.376 1139 W CA -0.250 57.107 57.345 0.019 0.000 1.300 1139 W CB 0.484 29.955 29.460 0.018 0.000 1.351 1139 W HN 0.363 nan 8.180 nan 0.000 0.530 1140 L N 8.374 129.369 121.223 -0.379 0.000 2.375 1140 L HA 0.360 4.698 4.340 -0.003 0.000 0.268 1140 L C -1.736 174.856 176.870 -0.464 0.000 1.058 1140 L CA -2.328 52.362 54.840 -0.250 0.000 0.803 1140 L CB 0.616 42.597 42.059 -0.129 0.000 1.212 1140 L HN 0.267 nan 8.230 nan 0.000 0.451 1141 P HA 0.066 nan 4.420 nan 0.000 0.261 1141 P C -2.416 174.819 177.300 -0.109 0.000 1.183 1141 P CA -0.643 62.420 63.100 -0.062 0.000 0.761 1141 P CB -0.228 31.502 31.700 0.050 0.000 0.785 1142 P HA -0.013 nan 4.420 nan 0.000 0.267 1142 P C -0.659 176.649 177.300 0.013 0.000 1.201 1142 P CA 0.256 63.362 63.100 0.009 0.000 0.775 1142 P CB 0.244 32.084 31.700 0.233 0.000 0.854 1143 F N 2.141 121.999 119.950 -0.154 0.000 2.404 1143 F HA 0.594 5.119 4.527 -0.003 0.000 0.354 1143 F C -0.584 175.012 175.800 -0.341 0.000 1.122 1143 F CA -0.524 57.350 58.000 -0.210 0.000 1.080 1143 F CB 0.520 39.420 39.000 -0.167 0.000 1.131 1143 F HN 0.294 nan 8.300 nan 0.000 0.471 1144 A N 8.377 130.574 122.820 -1.039 0.000 2.335 1144 A HA 0.584 4.902 4.320 -0.003 0.000 0.304 1144 A C -1.078 175.722 177.584 -1.306 0.000 1.118 1144 A CA -0.764 50.630 52.037 -1.072 0.000 0.757 1144 A CB 1.032 19.462 19.000 -0.951 0.000 1.188 1144 A HN 0.876 nan 8.150 nan 0.000 0.460 1145 M N 4.635 123.609 119.600 -1.042 0.000 2.066 1145 M HA 0.374 4.852 4.480 -0.003 0.000 0.340 1145 M C -0.994 174.902 176.300 -0.674 0.000 1.053 1145 M CA -0.390 54.473 55.300 -0.728 0.000 0.983 1145 M CB 0.391 32.778 32.600 -0.355 0.000 1.520 1145 M HN 0.866 nan 8.290 nan 0.000 0.428 1146 H N 2.692 121.556 119.070 -0.344 0.000 2.523 1146 H HA 0.366 4.921 4.556 -0.003 0.000 0.345 1146 H C 0.906 176.112 175.328 -0.202 0.000 1.261 1146 H CA -0.529 55.350 56.048 -0.282 0.000 1.343 1146 H CB 1.099 30.713 29.762 -0.248 0.000 1.650 1146 H HN 1.041 nan 8.280 nan 0.000 0.591 1147 C N 0.262 119.540 119.300 -0.037 0.000 4.417 1147 C HA -0.203 4.255 4.460 -0.003 0.000 0.284 1147 C C 2.327 177.267 174.990 -0.083 0.000 1.379 1147 C CA 1.071 60.054 59.018 -0.058 0.000 1.918 1147 C CB -3.215 24.519 27.740 -0.011 0.000 1.280 1147 C HN 1.032 nan 8.230 nan 0.000 0.783 1148 T N -3.014 111.436 114.554 -0.172 0.000 2.929 1148 T HA -0.134 4.214 4.350 -0.003 0.000 0.271 1148 T C 1.194 175.870 174.700 -0.041 0.000 1.085 1148 T CA 1.877 63.898 62.100 -0.132 0.000 1.125 1148 T CB -0.442 68.324 68.868 -0.170 0.000 0.874 1148 T HN 0.644 nan 8.240 nan 0.000 0.494 1149 F N 1.705 121.615 119.950 -0.066 0.000 2.171 1149 F HA 0.119 4.645 4.527 -0.003 0.000 0.300 1149 F C 2.023 177.789 175.800 -0.057 0.000 1.090 1149 F CA 0.824 58.782 58.000 -0.070 0.000 1.293 1149 F CB -0.108 38.830 39.000 -0.104 0.000 1.013 1149 F HN 0.304 nan 8.300 nan 0.000 0.486 1150 I N -3.625 117.025 120.570 0.133 0.000 4.009 1150 I HA 0.272 4.440 4.170 -0.003 0.000 0.331 1150 I C -0.017 176.115 176.117 0.026 0.000 1.462 1150 I CA -0.483 60.855 61.300 0.062 0.000 1.117 1150 I CB -0.260 37.770 38.000 0.050 0.000 1.091 1150 I HN -0.107 nan 8.210 nan 0.000 0.410 1151 C N 2.752 122.063 119.300 0.018 0.000 2.566 1151 C HA 0.209 4.667 4.460 -0.003 0.000 0.393 1151 C C 0.764 175.749 174.990 -0.008 0.000 1.309 1151 C CA -0.028 58.989 59.018 -0.001 0.000 1.801 1151 C CB -0.763 26.969 27.740 -0.012 0.000 2.493 1151 C HN 0.526 nan 8.230 nan 0.000 0.575 1152 D N 3.178 123.573 120.400 -0.007 0.000 2.419 1152 D HA -0.027 4.611 4.640 -0.003 0.000 0.236 1152 D C 0.921 177.215 176.300 -0.010 0.000 1.165 1152 D CA 0.605 54.599 54.000 -0.009 0.000 0.882 1152 D CB 0.658 41.455 40.800 -0.005 0.000 1.201 1152 D HN 0.717 nan 8.370 nan 0.000 0.443 1153 D N 0.607 120.999 120.400 -0.013 0.000 2.224 1153 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 1153 D C 1.484 177.785 176.300 0.001 0.000 0.965 1153 D CA 0.759 54.753 54.000 -0.010 0.000 0.852 1153 D CB 0.213 41.004 40.800 -0.015 0.000 0.947 1153 D HN 0.540 nan 8.370 nan 0.000 0.494 1154 E N -0.855 119.346 120.200 0.001 0.000 2.152 1154 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 1154 E C 1.466 178.073 176.600 0.012 0.000 0.983 1154 E CA 1.055 57.459 56.400 0.006 0.000 0.818 1154 E CB 0.189 29.891 29.700 0.003 0.000 0.758 1154 E HN 0.236 nan 8.360 nan 0.000 0.467 1155 T N 1.553 116.112 114.554 0.008 0.000 2.777 1155 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 1155 T C 1.759 176.471 174.700 0.021 0.000 1.040 1155 T CA 0.813 62.919 62.100 0.012 0.000 1.141 1155 T CB -0.221 68.649 68.868 0.003 0.000 0.868 1155 T HN 0.080 nan 8.240 nan 0.000 0.444 1156 L N 1.486 122.718 121.223 0.016 0.000 2.012 1156 L HA -0.065 4.274 4.340 -0.003 0.000 0.210 1156 L C 2.488 179.381 176.870 0.040 0.000 1.073 1156 L CA 1.794 56.649 54.840 0.025 0.000 0.748 1156 L CB -0.740 41.331 42.059 0.020 0.000 0.891 1156 L HN 0.109 nan 8.230 nan 0.000 0.431 1157 E N -0.386 119.833 120.200 0.033 0.000 2.038 1157 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 1157 E C 2.065 178.696 176.600 0.051 0.000 1.000 1157 E CA 1.361 57.783 56.400 0.036 0.000 0.803 1157 E CB -0.741 28.973 29.700 0.024 0.000 0.750 1157 E HN 0.616 nan 8.360 nan 0.000 0.448 1158 G N 1.372 110.202 108.800 0.051 0.000 2.469 1158 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.219 1158 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.219 1158 G C 1.542 176.517 174.900 0.126 0.000 1.150 1158 G CA 0.684 45.825 45.100 0.068 0.000 0.763 1158 G HN 0.181 nan 8.290 nan 0.000 0.561 1159 Q N 0.387 120.268 119.800 0.135 0.000 2.079 1159 Q HA 0.019 4.357 4.340 -0.003 0.000 0.200 1159 Q C 3.018 179.171 176.000 0.254 0.000 0.974 1159 Q CA 1.335 57.281 55.803 0.237 0.000 0.840 1159 Q CB -0.690 28.142 28.738 0.156 0.000 0.898 1159 Q HN 0.457 nan 8.270 nan 0.000 0.430 1160 A N 1.652 124.554 122.820 0.136 0.000 1.902 1160 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 1160 A C 2.143 179.775 177.584 0.080 0.000 1.181 1160 A CA 1.376 53.467 52.037 0.090 0.000 0.623 1160 A CB -0.414 18.620 19.000 0.055 0.000 0.818 1160 A HN 0.294 nan 8.150 nan 0.000 0.443 1161 R N -1.437 119.115 120.500 0.087 0.000 2.075 1161 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 1161 R C 2.266 178.637 176.300 0.118 0.000 1.126 1161 R CA 1.378 57.521 56.100 0.072 0.000 0.963 1161 R CB -0.752 29.585 30.300 0.062 0.000 0.858 1161 R HN 0.837 nan 8.270 nan 0.000 0.435 1162 H N -0.147 118.968 119.070 0.075 0.000 2.387 1162 H HA -0.192 4.363 4.556 -0.003 0.000 0.299 1162 H C 1.943 177.284 175.328 0.022 0.000 1.090 1162 H CA 1.356 57.475 56.048 0.118 0.000 1.332 1162 H CB 0.072 29.979 29.762 0.242 0.000 1.386 1162 H HN 0.170 nan 8.280 nan 0.000 0.516 1163 Y N 2.101 122.126 120.300 -0.459 0.000 2.097 1163 Y HA -0.250 4.298 4.550 -0.003 0.000 0.282 1163 Y C 2.692 178.305 175.900 -0.479 0.000 1.152 1163 Y CA 2.095 59.594 58.100 -1.001 0.000 1.136 1163 Y CB -0.585 37.234 38.460 -1.070 0.000 0.975 1163 Y HN 0.080 nan 8.280 nan 0.000 0.498 1164 K N -0.258 119.937 120.400 -0.340 0.000 2.059 1164 K HA -0.363 3.955 4.320 -0.003 0.000 0.212 1164 K C 2.272 178.750 176.600 -0.203 0.000 1.050 1164 K CA 2.144 58.247 56.287 -0.305 0.000 0.927 1164 K CB -0.305 32.108 32.500 -0.145 0.000 0.714 1164 K HN 0.338 nan 8.250 nan 0.000 0.447 1165 Q N 0.739 120.491 119.800 -0.081 0.000 2.045 1165 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 1165 Q C 2.049 178.042 176.000 -0.011 0.000 0.991 1165 Q CA 1.727 57.536 55.803 0.009 0.000 0.851 1165 Q CB -0.111 28.714 28.738 0.146 0.000 0.911 1165 Q HN 0.205 nan 8.270 nan 0.000 0.418 1166 R N -0.194 120.261 120.500 -0.075 0.000 2.103 1166 R HA -0.124 4.214 4.340 -0.003 0.000 0.242 1166 R C 2.347 178.609 176.300 -0.064 0.000 1.142 1166 R CA 1.418 57.479 56.100 -0.064 0.000 0.960 1166 R CB -0.900 29.323 30.300 -0.128 0.000 0.858 1166 R HN 0.390 nan 8.270 nan 0.000 0.439 1167 L N 0.214 121.312 121.223 -0.209 0.000 2.056 1167 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 1167 L C 2.478 179.340 176.870 -0.013 0.000 1.078 1167 L CA 0.639 55.369 54.840 -0.182 0.000 0.749 1167 L CB -0.531 41.288 42.059 -0.400 0.000 0.901 1167 L HN 0.117 nan 8.230 nan 0.000 0.433 1168 L N 0.247 121.443 121.223 -0.046 0.000 1.994 1168 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 1168 L C 2.369 179.262 176.870 0.038 0.000 1.071 1168 L CA 1.864 56.703 54.840 -0.002 0.000 0.745 1168 L CB -0.478 41.568 42.059 -0.022 0.000 0.892 1168 L HN 0.194 nan 8.230 nan 0.000 0.431 1169 E N -1.629 118.599 120.200 0.046 0.000 2.153 1169 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 1169 E C 1.785 178.427 176.600 0.069 0.000 0.988 1169 E CA 1.401 57.829 56.400 0.046 0.000 0.811 1169 E CB -0.399 29.336 29.700 0.058 0.000 0.746 1169 E HN 0.685 nan 8.360 nan 0.000 0.466 1170 W N 2.373 123.653 121.300 -0.034 0.000 2.355 1170 W HA -0.239 4.419 4.660 -0.003 0.000 0.309 1170 W C 2.258 178.800 176.519 0.040 0.000 1.206 1170 W CA 2.237 59.570 57.345 -0.021 0.000 1.284 1170 W CB 0.051 29.432 29.460 -0.133 0.000 1.145 1170 W HN 0.038 nan 8.180 nan 0.000 0.502 1171 Q N -0.750 119.149 119.800 0.165 0.000 2.245 1171 Q HA -0.108 4.230 4.340 -0.003 0.000 0.201 1171 Q C 1.682 177.613 176.000 -0.114 0.000 0.955 1171 Q CA 1.486 57.292 55.803 0.005 0.000 0.870 1171 Q CB -0.790 28.064 28.738 0.192 0.000 0.945 1171 Q HN 0.408 nan 8.270 nan 0.000 0.461 1172 E N 1.112 121.267 120.200 -0.075 0.000 2.268 1172 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 1172 E C 1.467 177.966 176.600 -0.169 0.000 0.995 1172 E CA 0.836 57.178 56.400 -0.096 0.000 0.836 1172 E CB 0.048 29.714 29.700 -0.056 0.000 0.763 1172 E HN 0.512 nan 8.360 nan 0.000 0.491 1173 A N 0.268 122.941 122.820 -0.244 0.000 2.275 1173 A HA 0.107 4.425 4.320 -0.003 0.000 0.212 1173 A C -0.005 177.141 177.584 -0.731 0.000 1.201 1173 A CA 0.280 52.080 52.037 -0.395 0.000 0.843 1173 A CB -0.000 18.786 19.000 -0.356 0.000 0.873 1173 A HN 0.120 nan 8.150 nan 0.000 0.492 1174 H N 0.000 118.724 119.070 -0.576 0.000 2.539 1174 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 1174 H CA 0.000 55.700 56.048 -0.580 0.000 1.023 1174 H CB 0.000 29.099 29.762 -1.106 0.000 1.292 1174 H HN 0.000 nan 8.280 nan 0.000 0.496