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 3l9w_1_A DATA FIRST_RESID 399 DATA SEQUENCE GMRVIIAGFG RFGQITGRLL LSSGVKMVVL DHDPDHIETL RKFGMKVFYG DATA SEQUENCE DATRMDLLES AGAAKAEVLI NAIDDPQTNL QLTEMVKEHF PHLQIIARAR DATA SEQUENCE DVDHYIRLRQ AGVEKPERET FEGALKTGRL ALESLGLGPY EARERADVFR DATA SEQUENCE RFNIQMVEEM AMVXXXXXXX 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 XGMILIIYAH PYPHHSHANK RMLEQARTLE GVEIRSLYQL YPDFNIDIAA DATA SEQUENCE EQEALSRADL IVWQHPMQWY SIPPLLKLWI DKVFSHGWAY GHGGTALHGK DATA SEQUENCE HLLWAVTTGG GESHFEIGAH PGFDVLSQPL QATAIYCGLN WLPPFAMHCT DATA SEQUENCE FICDDETLEG QARHYKQRLL EWQEAH 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 399 G HA2 0.000 nan 3.960 nan 0.000 0.244 399 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 399 G C 0.000 174.892 174.900 -0.013 0.000 0.946 399 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 400 M N 0.111 119.708 119.600 -0.006 0.000 2.248 400 M HA 0.136 4.626 4.480 0.017 0.000 0.265 400 M C 2.615 178.907 176.300 -0.012 0.000 1.079 400 M CA 1.181 56.474 55.300 -0.012 0.000 1.150 400 M CB 0.174 32.771 32.600 -0.005 0.000 1.366 400 M HN 0.402 nan 8.290 nan 0.000 0.433 401 R N -0.911 119.588 120.500 -0.001 0.000 2.175 401 R HA 0.229 4.579 4.340 0.017 0.000 0.202 401 R C -0.140 176.162 176.300 0.003 0.000 1.018 401 R CA 0.267 56.369 56.100 0.003 0.000 1.029 401 R CB 0.677 30.985 30.300 0.013 0.000 0.959 401 R HN 0.111 nan 8.270 nan 0.000 0.480 402 V N 1.864 121.782 119.914 0.007 0.000 2.656 402 V HA 0.394 4.524 4.120 0.017 0.000 0.307 402 V C -0.509 175.586 176.094 0.002 0.000 1.051 402 V CA -0.781 61.528 62.300 0.014 0.000 0.893 402 V CB 2.438 34.284 31.823 0.039 0.000 0.999 402 V HN 0.071 nan 8.190 nan 0.000 0.426 403 I N 5.069 125.636 120.570 -0.005 0.000 2.404 403 I HA 0.507 4.687 4.170 0.017 0.000 0.293 403 I C -0.631 175.504 176.117 0.030 0.000 0.992 403 I CA -0.420 60.872 61.300 -0.013 0.000 1.149 403 I CB 1.760 39.725 38.000 -0.059 0.000 1.315 403 I HN 0.396 nan 8.210 nan 0.000 0.446 404 I N 5.574 126.176 120.570 0.054 0.000 2.362 404 I HA 0.453 4.633 4.170 0.017 0.000 0.289 404 I C 0.157 176.340 176.117 0.110 0.000 0.994 404 I CA -0.575 60.796 61.300 0.119 0.000 1.158 404 I CB 1.762 39.893 38.000 0.218 0.000 1.315 404 I HN 0.584 nan 8.210 nan 0.000 0.451 405 A N 5.305 128.185 122.820 0.100 0.000 2.260 405 A HA 0.744 5.074 4.320 0.017 0.000 0.312 405 A C 0.455 178.100 177.584 0.103 0.000 1.321 405 A CA -0.137 51.942 52.037 0.070 0.000 0.928 405 A CB 0.220 19.238 19.000 0.029 0.000 1.158 405 A HN 1.096 nan 8.150 nan 0.000 0.542 406 G N 0.674 109.551 108.800 0.130 0.000 3.338 406 G HA2 0.000 3.970 3.960 0.017 0.000 0.686 406 G HA3 0.000 3.970 3.960 0.017 0.000 0.686 406 G C -0.681 174.413 174.900 0.324 0.000 1.053 406 G CA -0.297 44.901 45.100 0.163 0.000 0.852 406 G HN 1.303 nan 8.290 nan 0.000 0.545 407 F N 3.269 123.294 119.950 0.126 0.000 2.688 407 F HA 0.507 5.048 4.527 0.023 0.000 0.376 407 F C 1.228 177.103 175.800 0.124 0.000 1.428 407 F CA 0.150 58.223 58.000 0.122 0.000 1.156 407 F CB 0.263 39.328 39.000 0.109 0.000 1.141 407 F HN 0.829 nan 8.300 nan 0.000 0.521 408 G N 0.583 109.448 108.800 0.109 0.000 2.531 408 G HA2 0.153 4.123 3.960 0.017 0.000 0.253 408 G HA3 0.153 4.123 3.960 0.017 0.000 0.253 408 G C 0.901 175.735 174.900 -0.110 0.000 1.439 408 G CA -0.515 44.600 45.100 0.026 0.000 1.056 408 G HN 0.359 nan 8.290 nan 0.000 0.555 409 R N -1.540 118.920 120.500 -0.067 0.000 2.105 409 R HA -0.075 4.275 4.340 0.017 0.000 0.239 409 R C 2.183 178.442 176.300 -0.069 0.000 1.135 409 R CA 1.481 57.524 56.100 -0.094 0.000 0.967 409 R CB -0.367 29.915 30.300 -0.031 0.000 0.861 409 R HN 0.424 nan 8.270 nan 0.000 0.442 410 F N 0.506 120.390 119.950 -0.110 0.000 2.094 410 F HA 0.061 4.597 4.527 0.016 0.000 0.291 410 F C 2.380 178.107 175.800 -0.123 0.000 1.109 410 F CA 1.707 59.660 58.000 -0.079 0.000 1.221 410 F CB -0.857 38.131 39.000 -0.019 0.000 1.014 410 F HN -0.003 nan 8.300 nan 0.000 0.473 411 G N -0.432 108.485 108.800 0.195 0.000 2.469 411 G HA2 -0.309 3.661 3.960 0.017 0.000 0.219 411 G HA3 -0.309 3.661 3.960 0.017 0.000 0.219 411 G C 1.477 176.085 174.900 -0.486 0.000 1.150 411 G CA 1.038 46.154 45.100 0.027 0.000 0.763 411 G HN 0.462 nan 8.290 nan 0.000 0.561 412 Q N -0.446 118.825 119.800 -0.881 0.000 2.061 412 Q HA -0.083 4.267 4.340 0.017 0.000 0.204 412 Q C 2.597 178.320 176.000 -0.462 0.000 0.984 412 Q CA 1.183 56.341 55.803 -1.075 0.000 0.846 412 Q CB -0.178 28.139 28.738 -0.703 0.000 0.902 412 Q HN 0.390 nan 8.270 nan 0.000 0.421 413 I N 0.286 120.656 120.570 -0.333 0.000 2.286 413 I HA -0.191 3.989 4.170 0.017 0.000 0.245 413 I C 2.103 178.118 176.117 -0.171 0.000 1.104 413 I CA 1.384 62.547 61.300 -0.229 0.000 1.397 413 I CB -1.301 36.547 38.000 -0.252 0.000 1.072 413 I HN 0.252 nan 8.210 nan 0.000 0.417 414 T N 0.854 115.293 114.554 -0.191 0.000 2.684 414 T HA -0.136 4.224 4.350 0.017 0.000 0.267 414 T C 1.960 176.680 174.700 0.034 0.000 1.036 414 T CA 1.595 63.652 62.100 -0.073 0.000 1.148 414 T CB -0.792 68.068 68.868 -0.014 0.000 0.863 414 T HN 0.510 nan 8.240 nan 0.000 0.436 415 G N 1.350 110.211 108.800 0.101 0.000 2.459 415 G HA2 -0.250 3.720 3.960 0.017 0.000 0.217 415 G HA3 -0.250 3.720 3.960 0.017 0.000 0.217 415 G C 1.729 176.732 174.900 0.173 0.000 1.183 415 G CA 0.655 45.911 45.100 0.260 0.000 0.776 415 G HN 0.405 nan 8.290 nan 0.000 0.552 416 R N -0.592 119.968 120.500 0.101 0.000 2.115 416 R HA 0.063 4.413 4.340 0.017 0.000 0.230 416 R C 2.455 178.782 176.300 0.045 0.000 1.111 416 R CA 0.849 56.993 56.100 0.074 0.000 0.976 416 R CB -0.454 29.862 30.300 0.026 0.000 0.870 416 R HN 0.369 nan 8.270 nan 0.000 0.445 417 L N 0.851 122.087 121.223 0.021 0.000 2.017 417 L HA -0.152 4.198 4.340 0.017 0.000 0.208 417 L C 1.789 178.684 176.870 0.042 0.000 1.073 417 L CA 1.739 56.591 54.840 0.020 0.000 0.745 417 L CB -0.312 41.748 42.059 0.002 0.000 0.894 417 L HN 0.155 nan 8.230 nan 0.000 0.432 418 L N -1.345 119.912 121.223 0.057 0.000 2.093 418 L HA -0.222 4.128 4.340 0.017 0.000 0.208 418 L C 2.527 179.435 176.870 0.064 0.000 1.085 418 L CA 1.105 55.984 54.840 0.064 0.000 0.755 418 L CB -0.522 41.583 42.059 0.077 0.000 0.904 418 L HN 0.321 nan 8.230 nan 0.000 0.435 419 L N -0.962 120.305 121.223 0.073 0.000 2.083 419 L HA -0.200 4.150 4.340 0.017 0.000 0.209 419 L C 2.688 179.590 176.870 0.054 0.000 1.083 419 L CA 1.000 55.880 54.840 0.068 0.000 0.752 419 L CB -0.434 41.675 42.059 0.083 0.000 0.899 419 L HN 0.195 nan 8.230 nan 0.000 0.433 420 S N -0.900 114.830 115.700 0.049 0.000 2.419 420 S HA -0.155 4.325 4.470 0.017 0.000 0.235 420 S C 1.893 176.516 174.600 0.039 0.000 1.019 420 S CA 1.345 59.569 58.200 0.040 0.000 0.982 420 S CB -0.080 63.141 63.200 0.034 0.000 0.789 420 S HN 0.328 nan 8.310 nan 0.000 0.490 421 S N -0.382 115.344 115.700 0.043 0.000 2.577 421 S HA 0.368 4.848 4.470 0.017 0.000 0.219 421 S C 1.312 175.937 174.600 0.043 0.000 0.962 421 S CA 0.412 58.639 58.200 0.045 0.000 0.921 421 S CB 0.384 63.614 63.200 0.051 0.000 0.789 421 S HN 0.708 nan 8.310 nan 0.000 0.497 422 G N 1.255 110.080 108.800 0.041 0.000 2.153 422 G HA2 -0.246 3.724 3.960 0.017 0.000 0.252 422 G HA3 -0.246 3.724 3.960 0.017 0.000 0.252 422 G C 0.134 175.057 174.900 0.038 0.000 0.994 422 G CA 0.142 45.264 45.100 0.038 0.000 0.698 422 G HN 0.417 nan 8.290 nan 0.000 0.521 423 V N 0.623 120.563 119.914 0.043 0.000 2.614 423 V HA 0.289 4.419 4.120 0.017 0.000 0.291 423 V C 0.940 177.058 176.094 0.040 0.000 1.049 423 V CA 0.091 62.416 62.300 0.042 0.000 1.038 423 V CB 1.339 33.191 31.823 0.049 0.000 0.980 423 V HN 0.338 nan 8.190 nan 0.000 0.481 424 K N 6.563 126.983 120.400 0.032 0.000 2.234 424 K HA 0.675 5.005 4.320 0.017 0.000 0.282 424 K C -0.267 176.349 176.600 0.027 0.000 1.039 424 K CA -0.161 56.143 56.287 0.029 0.000 0.928 424 K CB 1.079 33.593 32.500 0.022 0.000 1.039 424 K HN 0.777 nan 8.250 nan 0.000 0.470 425 M N -0.131 119.487 119.600 0.030 0.000 2.618 425 M HA 0.565 5.055 4.480 0.017 0.000 0.281 425 M C -0.953 175.362 176.300 0.025 0.000 1.267 425 M CA -1.277 54.037 55.300 0.024 0.000 0.845 425 M CB 1.860 34.481 32.600 0.035 0.000 1.732 425 M HN 0.262 nan 8.290 nan 0.000 0.461 426 V N -0.067 119.853 119.914 0.010 0.000 2.604 426 V HA 0.905 5.035 4.120 0.017 0.000 0.305 426 V C -1.133 174.971 176.094 0.017 0.000 1.043 426 V CA -0.602 61.715 62.300 0.029 0.000 0.888 426 V CB 1.618 33.402 31.823 -0.064 0.000 0.995 426 V HN 0.785 nan 8.190 nan 0.000 0.429 427 V N 5.681 125.632 119.914 0.061 0.000 2.531 427 V HA 0.591 4.721 4.120 0.017 0.000 0.301 427 V C -0.711 175.425 176.094 0.070 0.000 1.034 427 V CA -0.437 61.830 62.300 -0.055 0.000 0.865 427 V CB 1.557 33.110 31.823 -0.449 0.000 0.995 427 V HN 0.792 nan 8.190 nan 0.000 0.424 428 L N 4.542 125.802 121.223 0.061 0.000 2.341 428 L HA 0.698 5.048 4.340 0.017 0.000 0.278 428 L C -0.303 176.627 176.870 0.100 0.000 1.005 428 L CA 0.175 55.069 54.840 0.090 0.000 0.818 428 L CB 1.604 43.683 42.059 0.032 0.000 1.259 428 L HN 0.679 nan 8.230 nan 0.000 0.418 429 D N 0.463 120.937 120.400 0.123 0.000 2.756 429 D HA 0.209 4.859 4.640 0.017 0.000 0.226 429 D C -0.371 176.012 176.300 0.139 0.000 1.186 429 D CA -0.263 53.833 54.000 0.161 0.000 0.845 429 D CB 1.769 42.734 40.800 0.275 0.000 1.610 429 D HN 0.706 nan 8.370 nan 0.000 0.465 430 H N 1.068 120.118 119.070 -0.034 0.000 2.520 430 H HA 0.262 4.827 4.556 0.016 0.000 0.284 430 H C -0.763 174.585 175.328 0.034 0.000 1.037 430 H CA -0.437 55.500 56.048 -0.185 0.000 1.168 430 H CB 0.073 29.722 29.762 -0.188 0.000 1.497 430 H HN 0.129 nan 8.280 nan 0.000 0.547 431 D N 2.086 122.650 120.400 0.273 0.000 2.349 431 D HA 0.178 4.828 4.640 0.017 0.000 0.232 431 D C -1.856 174.547 176.300 0.171 0.000 1.071 431 D CA -2.091 51.944 54.000 0.058 0.000 0.832 431 D CB 2.571 43.174 40.800 -0.328 0.000 1.086 431 D HN 0.051 nan 8.370 nan 0.000 0.504 432 P HA -0.023 nan 4.420 nan 0.000 0.221 432 P C 0.716 178.051 177.300 0.059 0.000 1.150 432 P CA 0.650 63.775 63.100 0.042 0.000 0.800 432 P CB 0.634 32.272 31.700 -0.104 0.000 0.787 433 D N -1.356 119.081 120.400 0.061 0.000 2.183 433 D HA -0.115 4.535 4.640 0.017 0.000 0.203 433 D C 1.873 178.324 176.300 0.251 0.000 0.969 433 D CA 0.948 55.022 54.000 0.122 0.000 0.842 433 D CB -0.446 40.423 40.800 0.115 0.000 0.957 433 D HN 0.421 nan 8.370 nan 0.000 0.484 434 H N 0.577 119.713 119.070 0.109 0.000 2.357 434 H HA -0.027 4.538 4.556 0.016 0.000 0.301 434 H C 2.337 177.748 175.328 0.139 0.000 1.082 434 H CA 0.225 56.349 56.048 0.126 0.000 1.342 434 H CB 0.370 30.224 29.762 0.153 0.000 1.389 434 H HN 0.077 nan 8.280 nan 0.000 0.511 435 I N 1.138 121.868 120.570 0.267 0.000 2.194 435 I HA -0.267 3.913 4.170 0.017 0.000 0.246 435 I C 2.544 178.735 176.117 0.124 0.000 1.093 435 I CA 1.456 62.863 61.300 0.177 0.000 1.355 435 I CB -0.678 37.409 38.000 0.144 0.000 1.046 435 I HN 0.358 nan 8.210 nan 0.000 0.413 436 E N 1.554 121.823 120.200 0.115 0.000 2.017 436 E HA -0.191 4.169 4.350 0.017 0.000 0.193 436 E C 2.070 178.743 176.600 0.121 0.000 0.997 436 E CA 2.530 58.983 56.400 0.088 0.000 0.804 436 E CB -0.230 29.517 29.700 0.078 0.000 0.757 436 E HN 0.338 nan 8.360 nan 0.000 0.448 437 T N 1.027 115.672 114.554 0.152 0.000 2.759 437 T HA -0.122 4.238 4.350 0.017 0.000 0.269 437 T C 1.838 176.697 174.700 0.266 0.000 1.042 437 T CA 1.432 63.652 62.100 0.200 0.000 1.140 437 T CB -0.256 68.699 68.868 0.145 0.000 0.864 437 T HN 0.123 nan 8.240 nan 0.000 0.455 438 L N 0.034 121.376 121.223 0.199 0.000 2.109 438 L HA 0.001 4.351 4.340 0.017 0.000 0.207 438 L C 2.999 179.993 176.870 0.205 0.000 1.086 438 L CA 0.848 55.815 54.840 0.213 0.000 0.760 438 L CB -0.373 41.816 42.059 0.216 0.000 0.910 438 L HN 0.005 nan 8.230 nan 0.000 0.437 439 R N 0.771 121.353 120.500 0.138 0.000 2.096 439 R HA -0.120 4.230 4.340 0.017 0.000 0.235 439 R C 2.149 178.500 176.300 0.085 0.000 1.127 439 R CA 1.164 57.313 56.100 0.082 0.000 0.968 439 R CB -0.327 29.993 30.300 0.034 0.000 0.861 439 R HN 0.354 nan 8.270 nan 0.000 0.440 440 K N -0.787 119.682 120.400 0.115 0.000 2.218 440 K HA -0.129 4.201 4.320 0.017 0.000 0.205 440 K C 1.123 177.664 176.600 -0.099 0.000 1.046 440 K CA 1.233 57.532 56.287 0.021 0.000 0.933 440 K CB -0.089 32.444 32.500 0.054 0.000 0.728 440 K HN 0.087 nan 8.250 nan 0.000 0.454 441 F N -0.219 119.745 119.950 0.024 0.000 2.641 441 F HA 0.232 4.767 4.527 0.014 0.000 0.302 441 F C 1.114 176.931 175.800 0.027 0.000 1.098 441 F CA -0.012 58.004 58.000 0.026 0.000 1.318 441 F CB 0.737 39.757 39.000 0.034 0.000 1.035 441 F HN 0.078 nan 8.300 nan 0.000 0.551 442 G N 1.346 110.223 108.800 0.128 0.000 2.221 442 G HA2 -0.350 3.620 3.960 0.017 0.000 0.265 442 G HA3 -0.350 3.620 3.960 0.017 0.000 0.265 442 G C 0.087 175.036 174.900 0.083 0.000 1.041 442 G CA 0.231 45.376 45.100 0.075 0.000 0.807 442 G HN 0.257 nan 8.290 nan 0.000 0.502 443 M N 0.456 120.121 119.600 0.109 0.000 2.209 443 M HA 0.560 5.050 4.480 0.017 0.000 0.355 443 M C 0.383 176.674 176.300 -0.016 0.000 1.171 443 M CA -0.896 54.450 55.300 0.076 0.000 1.069 443 M CB 0.883 33.581 32.600 0.163 0.000 1.622 443 M HN 0.131 nan 8.290 nan 0.000 0.459 444 K N 4.427 124.781 120.400 -0.078 0.000 2.310 444 K HA 0.499 4.829 4.320 0.017 0.000 0.290 444 K C -1.808 174.625 176.600 -0.278 0.000 1.077 444 K CA -0.250 55.925 56.287 -0.186 0.000 0.922 444 K CB 0.287 32.695 32.500 -0.153 0.000 1.057 444 K HN 0.662 nan 8.250 nan 0.000 0.479 445 V N 6.006 125.717 119.914 -0.339 0.000 2.733 445 V HA 0.358 4.488 4.120 0.017 0.000 0.306 445 V C -0.943 174.955 176.094 -0.327 0.000 1.084 445 V CA -0.886 61.245 62.300 -0.280 0.000 0.905 445 V CB 1.454 33.189 31.823 -0.146 0.000 1.010 445 V HN 0.576 nan 8.190 nan 0.000 0.424 446 F N 3.457 123.401 119.950 -0.009 0.000 2.394 446 F HA 0.433 4.961 4.527 0.002 0.000 0.340 446 F C -0.037 175.826 175.800 0.105 0.000 1.105 446 F CA -0.333 57.695 58.000 0.047 0.000 1.124 446 F CB 0.809 39.813 39.000 0.008 0.000 1.145 446 F HN 0.538 nan 8.300 nan 0.000 0.505 447 Y N 2.444 122.852 120.300 0.181 0.000 2.393 447 Y HA 0.573 5.132 4.550 0.014 0.000 0.338 447 Y C 0.144 176.130 175.900 0.143 0.000 1.029 447 Y CA -0.154 58.029 58.100 0.138 0.000 1.239 447 Y CB 0.351 38.866 38.460 0.091 0.000 1.170 447 Y HN 0.684 nan 8.280 nan 0.000 0.515 448 G N 4.455 112.967 108.800 -0.481 0.000 2.316 448 G HA2 0.082 4.053 3.960 0.017 0.000 0.296 448 G HA3 0.082 4.053 3.960 0.017 0.000 0.296 448 G C -2.104 172.660 174.900 -0.227 0.000 1.399 448 G CA -1.113 43.724 45.100 -0.438 0.000 0.833 448 G HN 0.499 nan 8.290 nan 0.000 0.565 449 D N 0.598 120.913 120.400 -0.141 0.000 2.338 449 D HA 0.482 5.132 4.640 0.017 0.000 0.255 449 D C 1.414 177.676 176.300 -0.064 0.000 1.237 449 D CA 0.465 54.425 54.000 -0.066 0.000 0.883 449 D CB 1.298 42.086 40.800 -0.019 0.000 1.087 449 D HN 0.689 nan 8.370 nan 0.000 0.485 450 A N 3.009 125.784 122.820 -0.074 0.000 2.172 450 A HA -0.111 4.219 4.320 0.017 0.000 0.216 450 A C 1.887 179.456 177.584 -0.025 0.000 1.154 450 A CA 1.495 53.504 52.037 -0.047 0.000 0.701 450 A CB -0.540 18.436 19.000 -0.040 0.000 0.789 450 A HN 0.644 nan 8.150 nan 0.000 0.465 451 T N -2.457 112.082 114.554 -0.026 0.000 3.118 451 T HA 0.092 4.452 4.350 0.017 0.000 0.260 451 T C 0.826 175.528 174.700 0.004 0.000 1.139 451 T CA -0.081 62.017 62.100 -0.003 0.000 1.085 451 T CB -0.305 68.561 68.868 -0.004 0.000 0.934 451 T HN 0.427 nan 8.240 nan 0.000 0.518 452 R N 0.859 121.355 120.500 -0.007 0.000 2.296 452 R HA 0.354 4.704 4.340 0.017 0.000 0.323 452 R C 1.234 177.534 176.300 0.000 0.000 1.067 452 R CA -0.425 55.672 56.100 -0.006 0.000 0.946 452 R CB 0.676 30.968 30.300 -0.014 0.000 0.991 452 R HN 0.139 nan 8.270 nan 0.000 0.448 453 M N 3.298 122.898 119.600 -0.001 0.000 2.149 453 M HA -0.226 4.264 4.480 0.017 0.000 0.261 453 M C 1.494 177.803 176.300 0.016 0.000 1.064 453 M CA 2.014 57.321 55.300 0.013 0.000 1.102 453 M CB -0.183 32.374 32.600 -0.071 0.000 1.369 453 M HN 0.670 nan 8.290 nan 0.000 0.408 454 D N -0.264 120.131 120.400 -0.008 0.000 2.144 454 D HA -0.209 4.441 4.640 0.017 0.000 0.199 454 D C 1.932 178.217 176.300 -0.025 0.000 0.984 454 D CA 1.642 55.635 54.000 -0.011 0.000 0.834 454 D CB -0.936 39.856 40.800 -0.013 0.000 0.955 454 D HN 0.524 nan 8.370 nan 0.000 0.465 455 L N -0.200 121.003 121.223 -0.032 0.000 2.109 455 L HA -0.031 4.319 4.340 0.017 0.000 0.207 455 L C 2.856 179.675 176.870 -0.085 0.000 1.086 455 L CA 0.493 55.297 54.840 -0.058 0.000 0.760 455 L CB -0.347 41.681 42.059 -0.051 0.000 0.910 455 L HN 0.021 nan 8.230 nan 0.000 0.437 456 L N -0.352 120.834 121.223 -0.063 0.000 2.056 456 L HA -0.198 4.152 4.340 0.017 0.000 0.207 456 L C 2.526 179.290 176.870 -0.175 0.000 1.078 456 L CA 1.309 56.079 54.840 -0.117 0.000 0.749 456 L CB -0.414 41.611 42.059 -0.057 0.000 0.901 456 L HN 0.292 nan 8.230 nan 0.000 0.433 457 E N -0.094 120.064 120.200 -0.070 0.000 2.051 457 E HA -0.198 4.162 4.350 0.017 0.000 0.192 457 E C 2.256 178.802 176.600 -0.090 0.000 0.991 457 E CA 1.617 57.986 56.400 -0.051 0.000 0.799 457 E CB -0.090 29.639 29.700 0.049 0.000 0.748 457 E HN 0.495 nan 8.360 nan 0.000 0.449 458 S N 0.615 116.261 115.700 -0.091 0.000 2.481 458 S HA 0.024 4.504 4.470 0.017 0.000 0.231 458 S C 1.976 176.469 174.600 -0.178 0.000 0.996 458 S CA 0.661 58.791 58.200 -0.117 0.000 0.942 458 S CB 0.103 63.239 63.200 -0.105 0.000 0.768 458 S HN 0.244 nan 8.310 nan 0.000 0.520 459 A N 0.877 123.578 122.820 -0.199 0.000 2.235 459 A HA 0.538 4.868 4.320 0.017 0.000 0.208 459 A C 1.640 179.110 177.584 -0.189 0.000 1.172 459 A CA 0.453 52.354 52.037 -0.228 0.000 0.786 459 A CB -1.160 17.715 19.000 -0.208 0.000 0.804 459 A HN 1.568 nan 8.150 nan 0.000 0.479 460 G N -2.025 106.668 108.800 -0.180 0.000 2.142 460 G HA2 0.013 3.983 3.960 0.017 0.000 0.225 460 G HA3 0.013 3.983 3.960 0.017 0.000 0.225 460 G C 0.985 175.750 174.900 -0.224 0.000 1.015 460 G CA 0.714 45.719 45.100 -0.158 0.000 0.716 460 G HN 1.314 nan 8.290 nan 0.000 0.508 461 A N -0.116 122.465 122.820 -0.398 0.000 1.978 461 A HA 0.302 4.632 4.320 0.017 0.000 0.220 461 A C 2.762 179.990 177.584 -0.593 0.000 1.170 461 A CA 2.487 54.089 52.037 -0.724 0.000 0.636 461 A CB -0.596 17.487 19.000 -1.528 0.000 0.810 461 A HN 1.904 nan 8.150 nan 0.000 0.448 462 A N -0.942 121.707 122.820 -0.284 0.000 2.067 462 A HA -0.060 4.270 4.320 0.017 0.000 0.219 462 A C 2.033 179.661 177.584 0.073 0.000 1.158 462 A CA 1.616 53.708 52.037 0.093 0.000 0.661 462 A CB -0.191 18.916 19.000 0.179 0.000 0.801 462 A HN 0.541 nan 8.150 nan 0.000 0.452 463 K N -1.017 119.377 120.400 -0.010 0.000 2.370 463 K HA 0.350 4.680 4.320 0.017 0.000 0.194 463 K C 0.804 177.399 176.600 -0.008 0.000 1.070 463 K CA 0.378 56.669 56.287 0.007 0.000 0.998 463 K CB 0.298 32.793 32.500 -0.008 0.000 0.911 463 K HN 0.376 nan 8.250 nan 0.000 0.533 464 A N 1.787 124.578 122.820 -0.049 0.000 2.448 464 A HA -0.038 4.292 4.320 0.017 0.000 0.239 464 A C 0.789 178.372 177.584 -0.001 0.000 1.080 464 A CA 0.250 52.262 52.037 -0.041 0.000 0.779 464 A CB 0.349 19.300 19.000 -0.082 0.000 1.026 464 A HN 0.208 nan 8.150 nan 0.000 0.499 465 E N -0.376 119.829 120.200 0.007 0.000 2.201 465 E HA 0.169 4.529 4.350 0.017 0.000 0.193 465 E C -0.561 176.059 176.600 0.032 0.000 0.957 465 E CA 0.642 57.057 56.400 0.026 0.000 0.858 465 E CB 0.458 30.170 29.700 0.021 0.000 0.816 465 E HN 0.444 nan 8.360 nan 0.000 0.475 466 V N 1.701 121.629 119.914 0.023 0.000 2.760 466 V HA 0.281 4.411 4.120 0.017 0.000 0.309 466 V C -1.040 175.068 176.094 0.022 0.000 1.077 466 V CA -0.843 61.476 62.300 0.031 0.000 0.910 466 V CB 2.161 34.008 31.823 0.041 0.000 1.008 466 V HN 0.072 nan 8.190 nan 0.000 0.424 467 L N 5.898 127.137 121.223 0.027 0.000 2.305 467 L HA 0.668 5.018 4.340 0.017 0.000 0.284 467 L C -0.654 176.245 176.870 0.048 0.000 1.013 467 L CA 0.120 54.975 54.840 0.025 0.000 0.819 467 L CB 1.151 43.218 42.059 0.013 0.000 1.227 467 L HN 0.580 nan 8.230 nan 0.000 0.417 468 I N 5.023 125.634 120.570 0.068 0.000 2.301 468 I HA 0.227 4.407 4.170 0.017 0.000 0.292 468 I C 0.049 176.220 176.117 0.090 0.000 1.046 468 I CA -0.255 61.103 61.300 0.098 0.000 1.282 468 I CB 0.695 38.778 38.000 0.139 0.000 1.409 468 I HN 0.616 nan 8.210 nan 0.000 0.484 469 N N 6.352 125.089 118.700 0.061 0.000 2.602 469 N HA 0.274 5.024 4.740 0.017 0.000 0.238 469 N C 0.229 175.741 175.510 0.003 0.000 1.084 469 N CA -0.126 52.943 53.050 0.031 0.000 0.952 469 N CB 1.215 39.707 38.487 0.010 0.000 1.244 469 N HN 0.695 nan 8.380 nan 0.000 0.512 470 A N 4.475 127.321 122.820 0.043 0.000 2.507 470 A HA 0.287 4.617 4.320 0.017 0.000 0.270 470 A C 0.726 178.290 177.584 -0.032 0.000 1.318 470 A CA -0.416 51.627 52.037 0.010 0.000 0.924 470 A CB -0.306 18.837 19.000 0.239 0.000 1.061 470 A HN 0.632 nan 8.150 nan 0.000 0.516 471 I N 1.620 122.170 120.570 -0.033 0.000 2.533 471 I HA -0.022 4.158 4.170 0.017 0.000 0.284 471 I C 1.251 177.343 176.117 -0.042 0.000 1.109 471 I CA -0.289 60.988 61.300 -0.038 0.000 1.412 471 I CB 0.920 38.892 38.000 -0.046 0.000 1.396 471 I HN 0.479 nan 8.210 nan 0.000 0.543 472 D N 4.362 124.746 120.400 -0.026 0.000 2.123 472 D HA -0.171 4.479 4.640 0.017 0.000 0.200 472 D C 0.685 176.980 176.300 -0.008 0.000 0.976 472 D CA 0.648 54.641 54.000 -0.012 0.000 0.831 472 D CB -0.377 40.437 40.800 0.023 0.000 0.974 472 D HN 0.534 nan 8.370 nan 0.000 0.469 473 D N 1.033 121.419 120.400 -0.024 0.000 2.358 473 D HA 0.085 4.735 4.640 0.017 0.000 0.258 473 D C -1.702 174.518 176.300 -0.133 0.000 1.223 473 D CA -1.626 52.341 54.000 -0.054 0.000 0.886 473 D CB 1.689 42.468 40.800 -0.034 0.000 1.120 473 D HN -0.152 nan 8.370 nan 0.000 0.482 474 P HA -0.200 nan 4.420 nan 0.000 0.215 474 P C 1.113 178.200 177.300 -0.355 0.000 1.157 474 P CA 1.140 63.849 63.100 -0.652 0.000 0.874 474 P CB 0.205 31.513 31.700 -0.655 0.000 0.790 475 Q N -0.941 118.745 119.800 -0.189 0.000 2.050 475 Q HA -0.120 4.230 4.340 0.017 0.000 0.202 475 Q C 2.014 177.976 176.000 -0.064 0.000 0.980 475 Q CA 2.268 58.009 55.803 -0.103 0.000 0.840 475 Q CB -1.265 27.434 28.738 -0.065 0.000 0.898 475 Q HN 0.153 nan 8.270 nan 0.000 0.424 476 T N 0.809 115.328 114.554 -0.058 0.000 2.777 476 T HA -0.134 4.226 4.350 0.017 0.000 0.266 476 T C 1.480 176.167 174.700 -0.021 0.000 1.040 476 T CA 1.190 63.268 62.100 -0.036 0.000 1.141 476 T CB -0.438 68.403 68.868 -0.045 0.000 0.868 476 T HN 0.390 nan 8.240 nan 0.000 0.444 477 N N 1.500 120.190 118.700 -0.017 0.000 2.069 477 N HA -0.069 4.681 4.740 0.017 0.000 0.191 477 N C 1.891 177.446 175.510 0.075 0.000 1.031 477 N CA 1.280 54.358 53.050 0.046 0.000 0.852 477 N CB -0.447 38.120 38.487 0.134 0.000 1.018 477 N HN 0.368 nan 8.380 nan 0.000 0.423 478 L N 0.768 122.034 121.223 0.072 0.000 2.083 478 L HA -0.143 4.207 4.340 0.017 0.000 0.209 478 L C 2.844 179.733 176.870 0.030 0.000 1.083 478 L CA 1.077 55.956 54.840 0.065 0.000 0.752 478 L CB -0.486 41.595 42.059 0.037 0.000 0.899 478 L HN 0.349 nan 8.230 nan 0.000 0.433 479 Q N 0.129 119.938 119.800 0.015 0.000 2.030 479 Q HA -0.285 4.065 4.340 0.017 0.000 0.204 479 Q C 2.291 178.309 176.000 0.030 0.000 0.986 479 Q CA 2.002 57.814 55.803 0.016 0.000 0.843 479 Q CB -0.173 28.568 28.738 0.006 0.000 0.904 479 Q HN 0.373 nan 8.270 nan 0.000 0.420 480 L N 0.562 121.803 121.223 0.029 0.000 1.989 480 L HA -0.185 4.165 4.340 0.017 0.000 0.211 480 L C 2.190 179.094 176.870 0.057 0.000 1.071 480 L CA 2.499 57.365 54.840 0.043 0.000 0.749 480 L CB -1.062 41.014 42.059 0.027 0.000 0.890 480 L HN 0.234 nan 8.230 nan 0.000 0.431 481 T N -0.481 114.099 114.554 0.044 0.000 2.720 481 T HA -0.217 4.143 4.350 0.017 0.000 0.268 481 T C 1.702 176.424 174.700 0.036 0.000 1.037 481 T CA 1.929 64.051 62.100 0.038 0.000 1.144 481 T CB -0.304 68.577 68.868 0.022 0.000 0.864 481 T HN 0.493 nan 8.240 nan 0.000 0.444 482 E N 0.492 120.709 120.200 0.029 0.000 2.106 482 E HA -0.011 4.349 4.350 0.017 0.000 0.192 482 E C 2.167 178.782 176.600 0.024 0.000 0.984 482 E CA 0.703 57.111 56.400 0.013 0.000 0.806 482 E CB -0.213 29.491 29.700 0.007 0.000 0.750 482 E HN 0.418 nan 8.360 nan 0.000 0.458 483 M N 0.520 120.161 119.600 0.068 0.000 2.086 483 M HA -0.178 4.312 4.480 0.017 0.000 0.261 483 M C 2.136 178.540 176.300 0.173 0.000 1.067 483 M CA 1.344 56.728 55.300 0.141 0.000 1.116 483 M CB 0.105 32.791 32.600 0.145 0.000 1.348 483 M HN 0.021 nan 8.290 nan 0.000 0.407 484 V N 0.590 120.612 119.914 0.179 0.000 2.358 484 V HA -0.254 3.876 4.120 0.017 0.000 0.246 484 V C 2.409 178.584 176.094 0.134 0.000 1.047 484 V CA 1.476 63.943 62.300 0.278 0.000 1.035 484 V CB -0.743 31.217 31.823 0.230 0.000 0.658 484 V HN 0.404 nan 8.190 nan 0.000 0.452 485 K N -0.007 120.422 120.400 0.048 0.000 2.063 485 K HA -0.246 4.084 4.320 0.017 0.000 0.208 485 K C 2.139 178.679 176.600 -0.099 0.000 1.048 485 K CA 1.815 58.091 56.287 -0.018 0.000 0.928 485 K CB -0.311 32.172 32.500 -0.028 0.000 0.713 485 K HN 0.598 nan 8.250 nan 0.000 0.442 486 E N -0.354 119.750 120.200 -0.160 0.000 2.072 486 E HA -0.177 4.183 4.350 0.017 0.000 0.191 486 E C 1.488 177.761 176.600 -0.546 0.000 0.985 486 E CA 1.261 57.447 56.400 -0.357 0.000 0.801 486 E CB 0.090 29.524 29.700 -0.444 0.000 0.750 486 E HN 0.465 nan 8.360 nan 0.000 0.452 487 H N -2.387 116.468 119.070 -0.358 0.000 2.604 487 H HA 0.172 4.738 4.556 0.017 0.000 0.273 487 H C -0.263 174.549 175.328 -0.861 0.000 0.971 487 H CA 0.256 55.886 56.048 -0.696 0.000 1.249 487 H CB 0.584 29.723 29.762 -1.039 0.000 1.449 487 H HN -0.009 nan 8.280 nan 0.000 0.512 488 F N 1.690 121.659 119.950 0.031 0.000 2.550 488 F HA 0.265 4.804 4.527 0.020 0.000 0.348 488 F C -1.838 173.912 175.800 -0.082 0.000 1.219 488 F CA -2.009 55.984 58.000 -0.011 0.000 1.203 488 F CB 1.552 40.566 39.000 0.024 0.000 1.436 488 F HN 0.012 nan 8.300 nan 0.000 0.541 489 P HA -0.166 nan 4.420 nan 0.000 0.226 489 P C 0.761 177.940 177.300 -0.201 0.000 1.153 489 P CA 1.498 64.471 63.100 -0.212 0.000 0.777 489 P CB 0.178 31.663 31.700 -0.358 0.000 0.794 490 H N -1.221 117.900 119.070 0.086 0.000 2.551 490 H HA 0.198 4.764 4.556 0.016 0.000 0.271 490 H C 0.613 175.978 175.328 0.062 0.000 0.984 490 H CA -0.512 55.572 56.048 0.061 0.000 1.164 490 H CB 0.104 29.898 29.762 0.053 0.000 1.437 490 H HN 0.109 nan 8.280 nan 0.000 0.550 491 L N 2.967 124.286 121.223 0.160 0.000 2.268 491 L HA 0.178 4.528 4.340 0.017 0.000 0.289 491 L C 0.084 177.004 176.870 0.083 0.000 1.064 491 L CA -0.352 54.556 54.840 0.113 0.000 0.824 491 L CB 0.705 42.831 42.059 0.112 0.000 1.202 491 L HN 0.024 nan 8.230 nan 0.000 0.433 492 Q N 5.360 125.200 119.800 0.067 0.000 2.313 492 Q HA 0.349 4.699 4.340 0.017 0.000 0.266 492 Q C -0.780 175.245 176.000 0.042 0.000 0.989 492 Q CA 0.244 56.077 55.803 0.051 0.000 0.890 492 Q CB 1.336 30.102 28.738 0.047 0.000 1.200 492 Q HN 0.605 nan 8.270 nan 0.000 0.396 493 I N 3.712 124.301 120.570 0.032 0.000 2.354 493 I HA 0.348 4.528 4.170 0.017 0.000 0.292 493 I C -0.364 175.764 176.117 0.018 0.000 0.989 493 I CA -0.527 60.789 61.300 0.027 0.000 1.188 493 I CB 1.078 39.090 38.000 0.019 0.000 1.342 493 I HN 0.446 nan 8.210 nan 0.000 0.457 494 I N 5.849 126.437 120.570 0.031 0.000 2.389 494 I HA 0.604 4.784 4.170 0.017 0.000 0.288 494 I C -0.146 175.990 176.117 0.032 0.000 0.999 494 I CA -0.263 61.059 61.300 0.036 0.000 1.129 494 I CB 1.737 39.775 38.000 0.063 0.000 1.288 494 I HN 0.621 nan 8.210 nan 0.000 0.444 495 A N 6.639 129.455 122.820 -0.006 0.000 2.371 495 A HA 0.641 4.971 4.320 0.017 0.000 0.311 495 A C -0.433 177.089 177.584 -0.103 0.000 1.068 495 A CA -0.730 51.273 52.037 -0.056 0.000 0.744 495 A CB 1.428 20.367 19.000 -0.101 0.000 1.239 495 A HN 0.772 nan 8.150 nan 0.000 0.435 496 R N 1.606 121.983 120.500 -0.205 0.000 2.543 496 R HA 0.538 4.888 4.340 0.017 0.000 0.277 496 R C -0.345 175.744 176.300 -0.352 0.000 1.074 496 R CA 0.410 56.271 56.100 -0.397 0.000 1.076 496 R CB 0.654 30.400 30.300 -0.924 0.000 0.993 496 R HN 0.897 nan 8.270 nan 0.000 0.459 497 A N 4.016 126.657 122.820 -0.298 0.000 2.355 497 A HA 0.277 4.607 4.320 0.017 0.000 0.317 497 A C 0.611 178.182 177.584 -0.022 0.000 1.094 497 A CA -0.816 50.998 52.037 -0.373 0.000 0.764 497 A CB 1.552 20.408 19.000 -0.240 0.000 1.230 497 A HN 1.054 nan 8.150 nan 0.000 0.448 498 R N 0.628 121.289 120.500 0.268 0.000 2.090 498 R HA -0.039 4.311 4.340 0.017 0.000 0.228 498 R C -0.194 176.188 176.300 0.137 0.000 1.110 498 R CA 2.238 58.449 56.100 0.185 0.000 0.973 498 R CB 0.058 30.472 30.300 0.190 0.000 0.869 498 R HN 0.925 nan 8.270 nan 0.000 0.440 499 D N -3.854 116.640 120.400 0.156 0.000 2.779 499 D HA -0.004 4.646 4.640 0.017 0.000 0.331 499 D C 0.447 176.814 176.300 0.113 0.000 1.331 499 D CA -0.626 53.444 54.000 0.116 0.000 0.866 499 D CB 0.673 41.533 40.800 0.100 0.000 1.409 499 D HN -0.237 nan 8.370 nan 0.000 0.486 500 V N 0.275 120.226 119.914 0.062 0.000 2.407 500 V HA -0.164 3.966 4.120 0.017 0.000 0.248 500 V C 1.415 177.576 176.094 0.111 0.000 1.055 500 V CA 2.190 64.505 62.300 0.025 0.000 1.049 500 V CB -0.685 31.115 31.823 -0.038 0.000 0.662 500 V HN 0.545 nan 8.190 nan 0.000 0.455 501 D N -1.001 119.462 120.400 0.105 0.000 2.104 501 D HA -0.197 4.453 4.640 0.017 0.000 0.194 501 D C 2.040 178.439 176.300 0.166 0.000 0.994 501 D CA 1.735 55.800 54.000 0.108 0.000 0.830 501 D CB -0.330 40.514 40.800 0.074 0.000 0.959 501 D HN 0.633 nan 8.370 nan 0.000 0.452 502 H N -1.283 117.820 119.070 0.056 0.000 2.353 502 H HA -0.189 4.376 4.556 0.016 0.000 0.300 502 H C 2.159 177.523 175.328 0.059 0.000 1.090 502 H CA 1.016 57.088 56.048 0.040 0.000 1.327 502 H CB -0.015 29.762 29.762 0.024 0.000 1.383 502 H HN 0.121 nan 8.280 nan 0.000 0.508 503 Y N 1.317 121.590 120.300 -0.044 0.000 2.114 503 Y HA -0.275 4.285 4.550 0.017 0.000 0.282 503 Y C 2.301 178.161 175.900 -0.067 0.000 1.165 503 Y CA 1.998 60.028 58.100 -0.117 0.000 1.148 503 Y CB -0.489 37.907 38.460 -0.106 0.000 0.972 503 Y HN 0.194 nan 8.280 nan 0.000 0.504 504 I N -0.070 120.635 120.570 0.225 0.000 2.179 504 I HA -0.324 3.856 4.170 0.017 0.000 0.242 504 I C 2.546 178.668 176.117 0.010 0.000 1.088 504 I CA 1.508 62.881 61.300 0.123 0.000 1.357 504 I CB -0.430 37.646 38.000 0.126 0.000 1.051 504 I HN 0.169 nan 8.210 nan 0.000 0.409 505 R N 0.559 121.086 120.500 0.045 0.000 2.091 505 R HA -0.160 4.190 4.340 0.017 0.000 0.238 505 R C 2.326 178.617 176.300 -0.014 0.000 1.136 505 R CA 1.338 57.459 56.100 0.035 0.000 0.959 505 R CB -0.498 29.858 30.300 0.093 0.000 0.856 505 R HN 0.358 nan 8.270 nan 0.000 0.437 506 L N 0.262 121.446 121.223 -0.065 0.000 2.046 506 L HA -0.158 4.192 4.340 0.017 0.000 0.208 506 L C 2.656 179.415 176.870 -0.184 0.000 1.077 506 L CA 1.061 55.817 54.840 -0.140 0.000 0.747 506 L CB -0.359 41.548 42.059 -0.253 0.000 0.896 506 L HN 0.112 nan 8.230 nan 0.000 0.432 507 R N 0.259 120.599 120.500 -0.267 0.000 2.091 507 R HA -0.179 4.171 4.340 0.017 0.000 0.238 507 R C 2.132 178.358 176.300 -0.124 0.000 1.136 507 R CA 1.411 57.366 56.100 -0.242 0.000 0.959 507 R CB -0.659 29.476 30.300 -0.274 0.000 0.856 507 R HN 0.560 nan 8.270 nan 0.000 0.437 508 Q N -0.391 119.358 119.800 -0.086 0.000 2.230 508 Q HA 0.042 4.393 4.340 0.017 0.000 0.202 508 Q C 1.755 177.728 176.000 -0.045 0.000 0.963 508 Q CA 1.176 56.949 55.803 -0.050 0.000 0.866 508 Q CB 0.037 28.758 28.738 -0.028 0.000 0.931 508 Q HN 0.302 nan 8.270 nan 0.000 0.452 509 A N 0.188 122.979 122.820 -0.049 0.000 2.206 509 A HA 0.252 4.582 4.320 0.017 0.000 0.211 509 A C 1.438 178.994 177.584 -0.047 0.000 1.158 509 A CA 0.840 52.853 52.037 -0.041 0.000 0.761 509 A CB -0.234 18.748 19.000 -0.030 0.000 0.801 509 A HN 0.443 nan 8.150 nan 0.000 0.473 510 G N -1.638 107.126 108.800 -0.061 0.000 2.130 510 G HA2 -0.152 3.818 3.960 0.017 0.000 0.216 510 G HA3 -0.152 3.818 3.960 0.017 0.000 0.216 510 G C 0.021 174.883 174.900 -0.064 0.000 0.999 510 G CA -0.002 45.063 45.100 -0.057 0.000 0.686 510 G HN 0.706 nan 8.290 nan 0.000 0.515 511 V N 0.846 120.705 119.914 -0.093 0.000 2.498 511 V HA 0.300 4.430 4.120 0.017 0.000 0.279 511 V C 1.566 177.584 176.094 -0.127 0.000 1.048 511 V CA 0.474 62.714 62.300 -0.099 0.000 0.967 511 V CB 1.710 33.460 31.823 -0.122 0.000 0.988 511 V HN 0.459 nan 8.190 nan 0.000 0.473 512 E N 3.594 123.743 120.200 -0.086 0.000 2.028 512 E HA -0.031 4.330 4.350 0.017 0.000 0.190 512 E C 0.460 177.001 176.600 -0.099 0.000 0.984 512 E CA 0.931 57.284 56.400 -0.077 0.000 0.800 512 E CB 0.269 29.948 29.700 -0.035 0.000 0.758 512 E HN 0.564 nan 8.360 nan 0.000 0.448 513 K N 1.289 121.640 120.400 -0.082 0.000 2.842 513 K HA 0.297 4.627 4.320 0.017 0.000 0.176 513 K C -2.634 173.932 176.600 -0.057 0.000 1.080 513 K CA -1.526 54.730 56.287 -0.052 0.000 0.954 513 K CB 1.827 34.331 32.500 0.007 0.000 1.203 513 K HN 0.035 nan 8.250 nan 0.000 0.611 514 P HA -0.007 nan 4.420 nan 0.000 0.268 514 P C -0.642 176.683 177.300 0.041 0.000 1.205 514 P CA -0.235 62.781 63.100 -0.140 0.000 0.771 514 P CB 0.695 32.188 31.700 -0.345 0.000 0.858 515 E N 2.389 122.622 120.200 0.054 0.000 2.073 515 E HA 0.193 4.553 4.350 0.017 0.000 0.269 515 E C -0.530 176.143 176.600 0.123 0.000 0.917 515 E CA -0.520 55.964 56.400 0.139 0.000 0.757 515 E CB 0.275 30.119 29.700 0.240 0.000 1.111 515 E HN 0.154 nan 8.360 nan 0.000 0.410 516 R N 3.260 123.834 120.500 0.123 0.000 2.421 516 R HA 0.027 4.378 4.340 0.017 0.000 0.305 516 R C 1.174 177.599 176.300 0.209 0.000 1.039 516 R CA 0.304 56.474 56.100 0.117 0.000 1.003 516 R CB 0.500 30.833 30.300 0.055 0.000 0.959 516 R HN 0.708 nan 8.270 nan 0.000 0.427 517 E N 1.350 121.650 120.200 0.165 0.000 2.150 517 E HA -0.170 4.190 4.350 0.017 0.000 0.193 517 E C 0.836 177.601 176.600 0.275 0.000 0.985 517 E CA 1.644 58.199 56.400 0.259 0.000 0.814 517 E CB 0.078 29.851 29.700 0.121 0.000 0.752 517 E HN 0.651 nan 8.360 nan 0.000 0.466 518 T N -2.714 111.970 114.554 0.217 0.000 3.069 518 T HA 0.091 4.451 4.350 0.017 0.000 0.252 518 T C 1.283 176.090 174.700 0.178 0.000 1.053 518 T CA -0.413 61.790 62.100 0.171 0.000 0.964 518 T CB -0.341 68.601 68.868 0.123 0.000 1.005 518 T HN 0.225 nan 8.240 nan 0.000 0.532 519 F N 2.804 122.810 119.950 0.095 0.000 2.102 519 F HA -0.016 4.521 4.527 0.016 0.000 0.298 519 F C 2.282 178.137 175.800 0.092 0.000 1.105 519 F CA 1.473 59.527 58.000 0.090 0.000 1.239 519 F CB 0.002 39.047 39.000 0.074 0.000 0.991 519 F HN 0.038 nan 8.300 nan 0.000 0.474 520 E N 0.259 120.545 120.200 0.143 0.000 2.106 520 E HA -0.099 4.261 4.350 0.017 0.000 0.192 520 E C 2.482 179.058 176.600 -0.039 0.000 0.984 520 E CA 1.013 57.429 56.400 0.026 0.000 0.806 520 E CB -1.013 28.762 29.700 0.126 0.000 0.750 520 E HN 0.562 nan 8.360 nan 0.000 0.458 521 G N 1.260 110.060 108.800 0.001 0.000 2.422 521 G HA2 -0.207 3.763 3.960 0.017 0.000 0.218 521 G HA3 -0.207 3.763 3.960 0.017 0.000 0.218 521 G C 1.717 176.585 174.900 -0.054 0.000 1.146 521 G CA 1.099 46.188 45.100 -0.017 0.000 0.769 521 G HN 0.376 nan 8.290 nan 0.000 0.547 522 A N 0.452 123.222 122.820 -0.084 0.000 1.929 522 A HA 0.211 4.541 4.320 0.017 0.000 0.216 522 A C 2.398 179.884 177.584 -0.163 0.000 1.176 522 A CA 0.889 52.861 52.037 -0.108 0.000 0.628 522 A CB -0.315 18.626 19.000 -0.098 0.000 0.816 522 A HN 0.336 nan 8.150 nan 0.000 0.444 523 L N -0.758 120.317 121.223 -0.246 0.000 2.042 523 L HA -0.213 4.137 4.340 0.017 0.000 0.210 523 L C 2.613 179.414 176.870 -0.115 0.000 1.076 523 L CA 1.863 56.582 54.840 -0.202 0.000 0.749 523 L CB -0.392 41.530 42.059 -0.229 0.000 0.893 523 L HN 0.336 nan 8.230 nan 0.000 0.432 524 K N 0.058 120.405 120.400 -0.088 0.000 2.057 524 K HA -0.124 4.206 4.320 0.017 0.000 0.207 524 K C 1.956 178.522 176.600 -0.057 0.000 1.049 524 K CA 1.806 58.059 56.287 -0.056 0.000 0.931 524 K CB -0.427 32.049 32.500 -0.040 0.000 0.714 524 K HN 0.116 nan 8.250 nan 0.000 0.440 525 T N -0.492 114.024 114.554 -0.064 0.000 2.788 525 T HA -0.064 4.296 4.350 0.017 0.000 0.268 525 T C 1.728 176.386 174.700 -0.069 0.000 1.044 525 T CA 1.366 63.431 62.100 -0.057 0.000 1.139 525 T CB -0.628 68.208 68.868 -0.053 0.000 0.867 525 T HN 0.493 nan 8.240 nan 0.000 0.454 526 G N 1.468 110.212 108.800 -0.093 0.000 2.418 526 G HA2 -0.209 3.761 3.960 0.017 0.000 0.217 526 G HA3 -0.209 3.761 3.960 0.017 0.000 0.217 526 G C 1.711 176.558 174.900 -0.089 0.000 1.158 526 G CA 0.378 45.413 45.100 -0.110 0.000 0.771 526 G HN 0.408 nan 8.290 nan 0.000 0.545 527 R N -0.183 120.272 120.500 -0.075 0.000 2.083 527 R HA 0.021 4.371 4.340 0.017 0.000 0.237 527 R C 2.648 178.922 176.300 -0.044 0.000 1.137 527 R CA 1.148 57.215 56.100 -0.055 0.000 0.951 527 R CB -0.537 29.737 30.300 -0.043 0.000 0.851 527 R HN 0.325 nan 8.270 nan 0.000 0.434 528 L N 0.102 121.300 121.223 -0.042 0.000 2.042 528 L HA -0.201 4.149 4.340 0.017 0.000 0.210 528 L C 2.712 179.561 176.870 -0.036 0.000 1.076 528 L CA 1.322 56.141 54.840 -0.034 0.000 0.749 528 L CB -0.666 41.374 42.059 -0.031 0.000 0.893 528 L HN 0.288 nan 8.230 nan 0.000 0.432 529 A N 0.312 123.105 122.820 -0.045 0.000 1.877 529 A HA -0.173 4.157 4.320 0.017 0.000 0.216 529 A C 2.257 179.814 177.584 -0.044 0.000 1.186 529 A CA 1.429 53.439 52.037 -0.045 0.000 0.620 529 A CB -0.759 18.208 19.000 -0.055 0.000 0.822 529 A HN 0.341 nan 8.150 nan 0.000 0.443 530 L N -0.678 120.514 121.223 -0.051 0.000 2.013 530 L HA -0.270 4.080 4.340 0.017 0.000 0.212 530 L C 2.647 179.496 176.870 -0.034 0.000 1.073 530 L CA 1.967 56.779 54.840 -0.046 0.000 0.753 530 L CB -0.684 41.343 42.059 -0.054 0.000 0.890 530 L HN 0.490 nan 8.230 nan 0.000 0.432 531 E N -0.205 119.978 120.200 -0.029 0.000 2.077 531 E HA -0.205 4.155 4.350 0.017 0.000 0.193 531 E C 2.304 178.893 176.600 -0.019 0.000 0.989 531 E CA 1.572 57.960 56.400 -0.019 0.000 0.800 531 E CB -0.083 29.608 29.700 -0.015 0.000 0.746 531 E HN 0.556 nan 8.360 nan 0.000 0.452 532 S N 0.705 116.392 115.700 -0.022 0.000 2.423 532 S HA -0.078 4.402 4.470 0.017 0.000 0.231 532 S C 1.882 176.470 174.600 -0.020 0.000 1.014 532 S CA 0.643 58.831 58.200 -0.020 0.000 0.965 532 S CB -0.258 62.929 63.200 -0.021 0.000 0.785 532 S HN 0.175 nan 8.310 nan 0.000 0.495 533 L N 0.841 122.050 121.223 -0.024 0.000 2.599 533 L HA 0.320 4.670 4.340 0.017 0.000 0.230 533 L C 1.867 178.725 176.870 -0.020 0.000 1.141 533 L CA 0.447 55.273 54.840 -0.024 0.000 0.877 533 L CB -0.376 41.665 42.059 -0.029 0.000 1.009 533 L HN 0.641 nan 8.230 nan 0.000 0.447 534 G N -0.113 108.676 108.800 -0.018 0.000 2.184 534 G HA2 -0.228 3.742 3.960 0.017 0.000 0.206 534 G HA3 -0.228 3.742 3.960 0.017 0.000 0.206 534 G C -0.134 174.759 174.900 -0.012 0.000 0.995 534 G CA -0.459 44.633 45.100 -0.014 0.000 0.651 534 G HN 0.094 nan 8.290 nan 0.000 0.511 535 L N 2.102 123.316 121.223 -0.015 0.000 2.439 535 L HA 0.659 5.009 4.340 0.017 0.000 0.269 535 L C 1.322 178.191 176.870 -0.002 0.000 1.179 535 L CA 0.656 55.489 54.840 -0.012 0.000 0.828 535 L CB 0.783 42.829 42.059 -0.022 0.000 1.106 535 L HN 0.373 nan 8.230 nan 0.000 0.467 536 G N 3.888 112.695 108.800 0.012 0.000 2.442 536 G HA2 0.295 4.265 3.960 0.017 0.000 0.249 536 G HA3 0.295 4.265 3.960 0.017 0.000 0.249 536 G C -1.977 172.946 174.900 0.039 0.000 1.263 536 G CA -0.754 44.365 45.100 0.031 0.000 0.846 536 G HN 0.665 nan 8.290 nan 0.000 0.555 537 P HA -0.180 nan 4.420 nan 0.000 0.216 537 P C 1.258 178.610 177.300 0.086 0.000 1.150 537 P CA 0.977 64.105 63.100 0.048 0.000 0.837 537 P CB 0.072 31.801 31.700 0.047 0.000 0.786 538 Y N 0.824 121.115 120.300 -0.015 0.000 2.163 538 Y HA -0.171 4.389 4.550 0.016 0.000 0.288 538 Y C 2.602 178.497 175.900 -0.009 0.000 1.136 538 Y CA 1.684 59.777 58.100 -0.011 0.000 1.147 538 Y CB -0.334 38.120 38.460 -0.010 0.000 0.987 538 Y HN -0.092 nan 8.280 nan 0.000 0.509 539 E N 0.239 120.424 120.200 -0.025 0.000 2.118 539 E HA -0.258 4.102 4.350 0.017 0.000 0.195 539 E C 2.189 178.715 176.600 -0.124 0.000 0.992 539 E CA 1.159 57.486 56.400 -0.121 0.000 0.804 539 E CB -0.303 29.383 29.700 -0.023 0.000 0.741 539 E HN 0.592 nan 8.360 nan 0.000 0.458 540 A N 1.515 124.294 122.820 -0.069 0.000 1.933 540 A HA -0.174 4.156 4.320 0.017 0.000 0.218 540 A C 2.219 179.757 177.584 -0.078 0.000 1.175 540 A CA 1.287 53.286 52.037 -0.064 0.000 0.628 540 A CB -0.526 18.450 19.000 -0.040 0.000 0.814 540 A HN 0.132 nan 8.150 nan 0.000 0.444 541 R N 0.247 120.694 120.500 -0.088 0.000 2.081 541 R HA -0.133 4.217 4.340 0.017 0.000 0.235 541 R C 1.845 178.071 176.300 -0.123 0.000 1.131 541 R CA 1.900 57.951 56.100 -0.082 0.000 0.960 541 R CB -0.476 29.792 30.300 -0.054 0.000 0.856 541 R HN 0.722 nan 8.270 nan 0.000 0.436 542 E N -0.121 119.934 120.200 -0.241 0.000 2.085 542 E HA -0.186 4.174 4.350 0.017 0.000 0.194 542 E C 2.242 178.779 176.600 -0.107 0.000 0.994 542 E CA 1.097 57.361 56.400 -0.226 0.000 0.801 542 E CB -0.074 29.412 29.700 -0.358 0.000 0.743 542 E HN 0.344 nan 8.360 nan 0.000 0.453 543 R N 0.347 120.794 120.500 -0.088 0.000 2.081 543 R HA -0.103 4.247 4.340 0.017 0.000 0.235 543 R C 2.385 178.698 176.300 0.022 0.000 1.131 543 R CA 1.084 57.161 56.100 -0.038 0.000 0.960 543 R CB -0.307 29.961 30.300 -0.054 0.000 0.856 543 R HN 0.102 nan 8.270 nan 0.000 0.436 544 A N 1.572 124.398 122.820 0.010 0.000 1.933 544 A HA -0.187 4.143 4.320 0.017 0.000 0.218 544 A C 1.533 179.193 177.584 0.127 0.000 1.175 544 A CA 1.702 53.782 52.037 0.072 0.000 0.628 544 A CB -0.331 18.680 19.000 0.019 0.000 0.814 544 A HN 0.169 nan 8.150 nan 0.000 0.444 545 D N -0.110 120.327 120.400 0.062 0.000 2.123 545 D HA -0.120 4.530 4.640 0.017 0.000 0.196 545 D C 2.072 178.421 176.300 0.082 0.000 0.992 545 D CA 1.532 55.572 54.000 0.066 0.000 0.833 545 D CB -0.536 40.274 40.800 0.015 0.000 0.954 545 D HN 0.226 nan 8.370 nan 0.000 0.455 546 V N 0.883 120.839 119.914 0.070 0.000 2.343 546 V HA -0.234 3.896 4.120 0.017 0.000 0.247 546 V C 2.172 178.358 176.094 0.153 0.000 1.051 546 V CA 1.312 63.661 62.300 0.082 0.000 1.036 546 V CB -0.554 31.294 31.823 0.043 0.000 0.654 546 V HN 0.085 nan 8.190 nan 0.000 0.451 547 F N 1.204 121.191 119.950 0.062 0.000 2.146 547 F HA -0.106 4.431 4.527 0.016 0.000 0.298 547 F C 2.598 178.547 175.800 0.249 0.000 1.096 547 F CA 1.995 60.068 58.000 0.121 0.000 1.275 547 F CB -0.415 38.614 39.000 0.048 0.000 1.008 547 F HN -0.062 nan 8.300 nan 0.000 0.480 548 R N 0.410 120.965 120.500 0.091 0.000 2.091 548 R HA -0.205 4.145 4.340 0.017 0.000 0.238 548 R C 2.583 178.882 176.300 -0.002 0.000 1.136 548 R CA 1.746 57.916 56.100 0.115 0.000 0.959 548 R CB -0.456 29.989 30.300 0.242 0.000 0.856 548 R HN 0.287 nan 8.270 nan 0.000 0.437 549 R N -0.409 120.112 120.500 0.036 0.000 2.073 549 R HA -0.184 4.166 4.340 0.017 0.000 0.234 549 R C 2.228 178.517 176.300 -0.019 0.000 1.134 549 R CA 1.886 57.998 56.100 0.019 0.000 0.952 549 R CB -0.488 29.844 30.300 0.053 0.000 0.850 549 R HN 0.302 nan 8.270 nan 0.000 0.433 550 F N 1.794 121.658 119.950 -0.144 0.000 2.095 550 F HA -0.260 4.277 4.527 0.017 0.000 0.298 550 F C 2.146 177.805 175.800 -0.235 0.000 1.104 550 F CA 2.083 59.988 58.000 -0.158 0.000 1.232 550 F CB -0.529 38.396 39.000 -0.125 0.000 0.987 550 F HN 0.101 nan 8.300 nan 0.000 0.475 551 N N 1.065 119.541 118.700 -0.373 0.000 2.188 551 N HA -0.174 4.576 4.740 0.017 0.000 0.184 551 N C 2.003 177.241 175.510 -0.453 0.000 1.018 551 N CA 1.731 54.488 53.050 -0.489 0.000 0.858 551 N CB -0.206 37.977 38.487 -0.507 0.000 0.989 551 N HN 0.463 nan 8.380 nan 0.000 0.426 552 I N 1.038 121.390 120.570 -0.364 0.000 2.252 552 I HA -0.249 3.931 4.170 0.017 0.000 0.245 552 I C 2.741 178.703 176.117 -0.258 0.000 1.102 552 I CA 0.889 61.998 61.300 -0.318 0.000 1.385 552 I CB -0.367 37.511 38.000 -0.204 0.000 1.064 552 I HN 0.282 nan 8.210 nan 0.000 0.414 553 Q N 0.916 120.564 119.800 -0.254 0.000 2.061 553 Q HA -0.287 4.063 4.340 0.017 0.000 0.204 553 Q C 2.382 178.214 176.000 -0.279 0.000 0.984 553 Q CA 2.092 57.759 55.803 -0.226 0.000 0.846 553 Q CB -0.113 28.498 28.738 -0.211 0.000 0.902 553 Q HN 0.477 nan 8.270 nan 0.000 0.421 554 M N -0.439 118.896 119.600 -0.441 0.000 2.117 554 M HA -0.160 4.330 4.480 0.017 0.000 0.262 554 M C 1.849 177.992 176.300 -0.260 0.000 1.065 554 M CA 1.358 56.420 55.300 -0.396 0.000 1.114 554 M CB 0.095 32.359 32.600 -0.559 0.000 1.361 554 M HN 0.149 nan 8.290 nan 0.000 0.408 555 V N 0.550 120.284 119.914 -0.300 0.000 2.453 555 V HA -0.182 3.948 4.120 0.017 0.000 0.247 555 V C 2.354 178.378 176.094 -0.117 0.000 1.048 555 V CA 1.521 63.651 62.300 -0.283 0.000 1.049 555 V CB -0.745 30.736 31.823 -0.571 0.000 0.672 555 V HN 0.460 nan 8.190 nan 0.000 0.457 556 E N 0.075 120.225 120.200 -0.083 0.000 2.077 556 E HA -0.251 4.109 4.350 0.017 0.000 0.193 556 E C 2.215 178.810 176.600 -0.009 0.000 0.989 556 E CA 1.416 57.829 56.400 0.022 0.000 0.800 556 E CB -0.129 29.569 29.700 -0.004 0.000 0.746 556 E HN 0.751 nan 8.360 nan 0.000 0.452 557 E N 0.197 120.363 120.200 -0.057 0.000 2.106 557 E HA -0.150 4.210 4.350 0.017 0.000 0.192 557 E C 2.114 178.695 176.600 -0.032 0.000 0.984 557 E CA 0.764 57.135 56.400 -0.049 0.000 0.806 557 E CB -0.011 29.645 29.700 -0.074 0.000 0.750 557 E HN 0.179 nan 8.360 nan 0.000 0.458 558 M N 0.188 119.764 119.600 -0.039 0.000 2.159 558 M HA -0.133 4.357 4.480 0.017 0.000 0.263 558 M C 2.328 178.635 176.300 0.012 0.000 1.063 558 M CA 1.544 56.833 55.300 -0.018 0.000 1.110 558 M CB -0.029 32.553 32.600 -0.030 0.000 1.374 558 M HN 0.223 nan 8.290 nan 0.000 0.411 559 A N -0.156 122.687 122.820 0.038 0.000 1.929 559 A HA -0.095 4.235 4.320 0.017 0.000 0.216 559 A C 2.097 179.691 177.584 0.017 0.000 1.176 559 A CA 1.063 53.130 52.037 0.051 0.000 0.628 559 A CB -0.329 18.727 19.000 0.093 0.000 0.816 559 A HN 0.331 nan 8.150 nan 0.000 0.444 560 M N -0.061 119.544 119.600 0.008 0.000 2.099 560 M HA -0.013 4.477 4.480 0.017 0.000 0.262 560 M C 1.279 177.578 176.300 -0.002 0.000 1.067 560 M CA 0.762 56.061 55.300 -0.002 0.000 1.124 560 M CB -1.384 31.212 32.600 -0.007 0.000 1.353 560 M HN 0.144 nan 8.290 nan 0.000 0.410 1001 M N 1.571 121.290 119.600 0.199 0.000 2.162 1001 M HA 0.484 4.974 4.480 0.017 0.000 0.356 1001 M C -0.061 176.275 176.300 0.060 0.000 1.303 1001 M CA -0.471 54.897 55.300 0.113 0.000 1.116 1001 M CB 0.674 33.328 32.600 0.090 0.000 1.632 1001 M HN 0.036 nan 8.290 nan 0.000 0.469 1002 I N 4.582 125.153 120.570 0.002 0.000 2.362 1002 I HA 0.326 4.506 4.170 0.017 0.000 0.289 1002 I C -0.725 175.363 176.117 -0.049 0.000 0.994 1002 I CA -0.903 60.338 61.300 -0.097 0.000 1.158 1002 I CB 1.780 39.704 38.000 -0.127 0.000 1.315 1002 I HN 0.471 nan 8.210 nan 0.000 0.451 1003 L N 8.604 129.803 121.223 -0.040 0.000 2.280 1003 L HA 0.550 4.900 4.340 0.017 0.000 0.287 1003 L C -0.695 176.186 176.870 0.018 0.000 1.023 1003 L CA -0.013 54.842 54.840 0.024 0.000 0.819 1003 L CB 0.920 43.034 42.059 0.092 0.000 1.212 1003 L HN 0.402 nan 8.230 nan 0.000 0.420 1004 I N 6.641 127.230 120.570 0.031 0.000 2.297 1004 I HA 0.251 4.431 4.170 0.017 0.000 0.291 1004 I C -0.388 175.787 176.117 0.095 0.000 1.033 1004 I CA -0.556 60.781 61.300 0.060 0.000 1.253 1004 I CB 0.990 39.021 38.000 0.052 0.000 1.396 1004 I HN 0.417 nan 8.210 nan 0.000 0.476 1005 I N 7.561 128.188 120.570 0.095 0.000 2.329 1005 I HA 0.069 4.249 4.170 0.017 0.000 0.295 1005 I C -0.159 176.027 176.117 0.115 0.000 1.109 1005 I CA -0.103 61.193 61.300 -0.007 0.000 1.297 1005 I CB -0.574 37.259 38.000 -0.279 0.000 1.433 1005 I HN 0.492 nan 8.210 nan 0.000 0.509 1006 Y N 5.455 125.754 120.300 -0.003 0.000 2.320 1006 Y HA 0.570 5.130 4.550 0.016 0.000 0.334 1006 Y C 0.375 176.316 175.900 0.068 0.000 1.055 1006 Y CA -0.638 57.498 58.100 0.060 0.000 1.143 1006 Y CB 1.377 39.881 38.460 0.073 0.000 1.193 1006 Y HN 0.599 nan 8.280 nan 0.000 0.477 1007 A N 5.636 128.367 122.820 -0.148 0.000 2.959 1007 A HA 0.135 4.465 4.320 0.017 0.000 0.280 1007 A C -1.056 176.419 177.584 -0.182 0.000 0.953 1007 A CA -0.411 51.567 52.037 -0.098 0.000 1.047 1007 A CB -0.433 18.522 19.000 -0.074 0.000 1.147 1007 A HN 0.819 nan 8.150 nan 0.000 0.489 1008 H N 1.174 119.792 119.070 -0.754 0.000 2.690 1008 H HA 0.261 4.827 4.556 0.017 0.000 0.314 1008 H C -2.153 172.739 175.328 -0.727 0.000 1.069 1008 H CA -1.528 54.168 56.048 -0.587 0.000 1.436 1008 H CB 1.640 31.060 29.762 -0.571 0.000 1.462 1008 H HN 0.092 nan 8.280 nan 0.000 0.511 1009 P HA -0.081 nan 4.420 nan 0.000 0.220 1009 P C -0.653 176.037 177.300 -1.016 0.000 1.148 1009 P CA 1.329 63.449 63.100 -1.635 0.000 0.803 1009 P CB 0.103 31.011 31.700 -1.320 0.000 0.782 1010 Y N -3.194 117.153 120.300 0.078 0.000 2.490 1010 Y HA 0.300 4.860 4.550 0.017 0.000 0.346 1010 Y C -1.837 173.947 175.900 -0.193 0.000 1.023 1010 Y CA -2.323 55.775 58.100 -0.004 0.000 1.142 1010 Y CB 0.467 38.943 38.460 0.026 0.000 1.126 1010 Y HN 0.013 nan 8.280 nan 0.000 0.647 1011 P HA -0.204 nan 4.420 nan 0.000 0.216 1011 P C 1.001 178.326 177.300 0.041 0.000 1.150 1011 P CA 1.975 65.035 63.100 -0.067 0.000 0.843 1011 P CB 0.158 31.943 31.700 0.142 0.000 0.787 1012 H N -2.746 116.320 119.070 -0.006 0.000 2.495 1012 H HA -0.022 4.544 4.556 0.016 0.000 0.287 1012 H C 1.543 176.738 175.328 -0.221 0.000 1.033 1012 H CA 0.464 56.450 56.048 -0.102 0.000 1.307 1012 H CB -0.159 29.520 29.762 -0.138 0.000 1.401 1012 H HN 0.356 nan 8.280 nan 0.000 0.555 1013 H N -0.211 118.862 119.070 0.005 0.000 2.553 1013 H HA 0.089 4.655 4.556 0.016 0.000 0.265 1013 H C 0.991 176.133 175.328 -0.312 0.000 0.964 1013 H CA -0.011 55.974 56.048 -0.105 0.000 1.156 1013 H CB 0.470 30.184 29.762 -0.081 0.000 1.411 1013 H HN 0.084 nan 8.280 nan 0.000 0.558 1014 S N 0.648 116.204 115.700 -0.240 0.000 2.562 1014 S HA -0.012 4.468 4.470 0.017 0.000 0.281 1014 S C 0.994 175.474 174.600 -0.200 0.000 1.333 1014 S CA -0.406 57.627 58.200 -0.279 0.000 1.052 1014 S CB 0.677 63.700 63.200 -0.295 0.000 0.884 1014 S HN 0.349 nan 8.310 nan 0.000 0.506 1015 H N 3.680 122.789 119.070 0.065 0.000 2.368 1015 H HA 0.291 4.857 4.556 0.016 0.000 0.311 1015 H C 2.255 177.603 175.328 0.034 0.000 1.042 1015 H CA 1.252 57.325 56.048 0.042 0.000 1.377 1015 H CB -1.038 28.750 29.762 0.045 0.000 1.473 1015 H HN 0.681 nan 8.280 nan 0.000 0.593 1016 A N 1.998 124.915 122.820 0.162 0.000 1.841 1016 A HA -0.146 4.184 4.320 0.017 0.000 0.214 1016 A C 2.186 179.796 177.584 0.042 0.000 1.195 1016 A CA 1.517 53.602 52.037 0.080 0.000 0.611 1016 A CB -0.486 18.540 19.000 0.043 0.000 0.835 1016 A HN 0.363 nan 8.150 nan 0.000 0.443 1017 N N -0.316 118.433 118.700 0.081 0.000 2.188 1017 N HA -0.158 4.592 4.740 0.017 0.000 0.184 1017 N C 1.814 177.300 175.510 -0.040 0.000 1.018 1017 N CA 1.434 54.515 53.050 0.052 0.000 0.858 1017 N CB -0.230 38.459 38.487 0.337 0.000 0.989 1017 N HN 0.621 nan 8.380 nan 0.000 0.426 1018 K N 1.730 122.137 120.400 0.010 0.000 2.063 1018 K HA -0.097 4.233 4.320 0.017 0.000 0.208 1018 K C 2.008 178.590 176.600 -0.031 0.000 1.048 1018 K CA 1.079 57.350 56.287 -0.026 0.000 0.928 1018 K CB 0.080 32.590 32.500 0.016 0.000 0.713 1018 K HN 0.099 nan 8.250 nan 0.000 0.442 1019 R N 0.015 120.517 120.500 0.003 0.000 2.075 1019 R HA -0.052 4.298 4.340 0.017 0.000 0.232 1019 R C 2.494 178.798 176.300 0.007 0.000 1.126 1019 R CA 1.831 57.937 56.100 0.010 0.000 0.963 1019 R CB -0.280 30.038 30.300 0.030 0.000 0.858 1019 R HN 0.272 nan 8.270 nan 0.000 0.435 1020 M N 0.506 120.099 119.600 -0.012 0.000 2.080 1020 M HA -0.210 4.280 4.480 0.017 0.000 0.260 1020 M C 2.229 178.578 176.300 0.081 0.000 1.068 1020 M CA 1.754 57.069 55.300 0.025 0.000 1.109 1020 M CB -0.323 32.132 32.600 -0.242 0.000 1.342 1020 M HN 0.150 nan 8.290 nan 0.000 0.405 1021 L N -0.500 120.690 121.223 -0.054 0.000 2.093 1021 L HA -0.175 4.175 4.340 0.017 0.000 0.208 1021 L C 2.266 179.103 176.870 -0.056 0.000 1.085 1021 L CA 1.155 55.942 54.840 -0.089 0.000 0.755 1021 L CB -0.588 41.321 42.059 -0.251 0.000 0.904 1021 L HN 0.337 nan 8.230 nan 0.000 0.435 1022 E N -0.361 119.813 120.200 -0.043 0.000 2.058 1022 E HA -0.262 4.098 4.350 0.017 0.000 0.194 1022 E C 2.291 178.876 176.600 -0.026 0.000 0.997 1022 E CA 1.160 57.542 56.400 -0.029 0.000 0.801 1022 E CB -0.004 29.686 29.700 -0.017 0.000 0.746 1022 E HN 0.409 nan 8.360 nan 0.000 0.450 1023 Q N -0.201 119.592 119.800 -0.012 0.000 2.119 1023 Q HA -0.095 4.255 4.340 0.017 0.000 0.201 1023 Q C 2.147 178.105 176.000 -0.071 0.000 0.972 1023 Q CA 1.351 57.140 55.803 -0.024 0.000 0.847 1023 Q CB -0.300 28.441 28.738 0.004 0.000 0.903 1023 Q HN 0.274 nan 8.270 nan 0.000 0.433 1024 A N 1.024 123.790 122.820 -0.089 0.000 1.930 1024 A HA -0.154 4.176 4.320 0.017 0.000 0.217 1024 A C 2.121 179.639 177.584 -0.111 0.000 1.175 1024 A CA 1.006 52.942 52.037 -0.169 0.000 0.627 1024 A CB -0.366 18.519 19.000 -0.192 0.000 0.815 1024 A HN 0.243 nan 8.150 nan 0.000 0.443 1025 R N -0.276 120.181 120.500 -0.072 0.000 2.127 1025 R HA -0.110 4.240 4.340 0.017 0.000 0.238 1025 R C 2.173 178.446 176.300 -0.045 0.000 1.134 1025 R CA 1.712 57.780 56.100 -0.052 0.000 0.975 1025 R CB -0.769 29.507 30.300 -0.040 0.000 0.865 1025 R HN 0.737 nan 8.270 nan 0.000 0.447 1026 T N -1.311 113.214 114.554 -0.047 0.000 3.155 1026 T HA 0.025 4.385 4.350 0.017 0.000 0.264 1026 T C 0.919 175.595 174.700 -0.040 0.000 1.160 1026 T CA 0.476 62.553 62.100 -0.038 0.000 1.075 1026 T CB -0.089 68.758 68.868 -0.034 0.000 0.921 1026 T HN 0.011 nan 8.240 nan 0.000 0.533 1027 L N 1.506 122.697 121.223 -0.053 0.000 2.387 1027 L HA 0.469 4.819 4.340 0.017 0.000 0.266 1027 L C 0.471 177.322 176.870 -0.031 0.000 1.059 1027 L CA -1.184 53.627 54.840 -0.048 0.000 0.801 1027 L CB 1.427 43.444 42.059 -0.070 0.000 1.223 1027 L HN 0.421 nan 8.230 nan 0.000 0.456 1028 E N -0.087 120.102 120.200 -0.019 0.000 2.242 1028 E HA 0.466 4.826 4.350 0.017 0.000 0.275 1028 E C 0.451 177.052 176.600 0.001 0.000 1.002 1028 E CA -0.243 56.153 56.400 -0.007 0.000 0.841 1028 E CB 1.348 31.046 29.700 -0.003 0.000 1.109 1028 E HN 0.743 nan 8.360 nan 0.000 0.394 1029 G N 1.169 109.974 108.800 0.008 0.000 2.160 1029 G HA2 -0.240 3.730 3.960 0.017 0.000 0.251 1029 G HA3 -0.240 3.730 3.960 0.017 0.000 0.251 1029 G C -0.146 174.761 174.900 0.012 0.000 1.008 1029 G CA 0.152 45.264 45.100 0.020 0.000 0.724 1029 G HN 0.436 nan 8.290 nan 0.000 0.514 1030 V N 0.678 120.588 119.914 -0.007 0.000 2.347 1030 V HA 0.528 4.658 4.120 0.017 0.000 0.280 1030 V C 0.431 176.521 176.094 -0.006 0.000 1.021 1030 V CA -0.623 61.663 62.300 -0.023 0.000 0.847 1030 V CB 1.740 33.530 31.823 -0.054 0.000 0.990 1030 V HN 0.428 nan 8.190 nan 0.000 0.444 1031 E N 4.791 124.996 120.200 0.009 0.000 2.204 1031 E HA 0.622 4.982 4.350 0.017 0.000 0.276 1031 E C -1.331 175.286 176.600 0.028 0.000 0.974 1031 E CA -0.647 55.769 56.400 0.026 0.000 0.815 1031 E CB 1.592 31.321 29.700 0.049 0.000 1.119 1031 E HN 0.613 nan 8.360 nan 0.000 0.393 1032 I N 3.902 124.491 120.570 0.032 0.000 2.465 1032 I HA 0.399 4.579 4.170 0.017 0.000 0.291 1032 I C -0.311 175.848 176.117 0.071 0.000 1.014 1032 I CA -0.744 60.583 61.300 0.044 0.000 1.093 1032 I CB 1.780 39.789 38.000 0.015 0.000 1.267 1032 I HN 0.353 nan 8.210 nan 0.000 0.431 1033 R N 3.687 124.244 120.500 0.095 0.000 2.388 1033 R HA 0.368 4.718 4.340 0.017 0.000 0.314 1033 R C -0.722 175.645 176.300 0.110 0.000 0.959 1033 R CA -0.506 55.648 56.100 0.091 0.000 0.851 1033 R CB 1.973 32.340 30.300 0.112 0.000 1.168 1033 R HN 0.520 nan 8.270 nan 0.000 0.472 1034 S N 4.185 119.955 115.700 0.116 0.000 2.404 1034 S HA 0.198 4.678 4.470 0.017 0.000 0.309 1034 S C 1.418 176.040 174.600 0.037 0.000 1.076 1034 S CA -0.643 57.661 58.200 0.173 0.000 1.095 1034 S CB 0.375 63.715 63.200 0.234 0.000 0.972 1034 S HN 0.627 nan 8.310 nan 0.000 0.484 1035 L N 4.500 125.719 121.223 -0.006 0.000 2.083 1035 L HA -0.093 4.257 4.340 0.017 0.000 0.209 1035 L C 1.412 178.200 176.870 -0.137 0.000 1.083 1035 L CA 1.466 56.266 54.840 -0.067 0.000 0.752 1035 L CB -0.498 41.445 42.059 -0.192 0.000 0.899 1035 L HN 0.722 nan 8.230 nan 0.000 0.433 1036 Y N -0.414 119.819 120.300 -0.111 0.000 2.516 1036 Y HA -0.206 4.354 4.550 0.017 0.000 0.291 1036 Y C 2.722 178.582 175.900 -0.066 0.000 1.131 1036 Y CA 0.878 58.923 58.100 -0.092 0.000 1.281 1036 Y CB -0.069 38.303 38.460 -0.147 0.000 1.013 1036 Y HN 0.214 nan 8.280 nan 0.000 0.554 1037 Q N 0.586 120.420 119.800 0.056 0.000 2.096 1037 Q HA -0.080 4.270 4.340 0.017 0.000 0.197 1037 Q C 1.728 177.681 176.000 -0.079 0.000 0.964 1037 Q CA 1.540 57.347 55.803 0.006 0.000 0.838 1037 Q CB -0.362 28.393 28.738 0.028 0.000 0.906 1037 Q HN 0.521 nan 8.270 nan 0.000 0.444 1038 L N -1.092 120.001 121.223 -0.217 0.000 2.109 1038 L HA -0.018 4.332 4.340 0.017 0.000 0.207 1038 L C 0.471 176.991 176.870 -0.583 0.000 1.086 1038 L CA 0.833 55.357 54.840 -0.527 0.000 0.760 1038 L CB 0.079 41.561 42.059 -0.960 0.000 0.910 1038 L HN 0.243 nan 8.230 nan 0.000 0.437 1039 Y N -1.405 118.874 120.300 -0.035 0.000 2.473 1039 Y HA 0.232 4.792 4.550 0.017 0.000 0.345 1039 Y C -1.622 174.278 175.900 0.001 0.000 0.932 1039 Y CA -1.573 56.501 58.100 -0.043 0.000 1.124 1039 Y CB 0.210 38.591 38.460 -0.132 0.000 1.162 1039 Y HN -0.024 nan 8.280 nan 0.000 0.629 1040 P HA -0.150 nan 4.420 nan 0.000 0.222 1040 P C 0.306 177.807 177.300 0.335 0.000 1.147 1040 P CA 1.515 64.760 63.100 0.241 0.000 0.790 1040 P CB 0.488 32.285 31.700 0.161 0.000 0.780 1041 D N -1.429 119.147 120.400 0.294 0.000 2.340 1041 D HA 0.078 4.728 4.640 0.017 0.000 0.217 1041 D C -0.063 176.458 176.300 0.368 0.000 1.081 1041 D CA -0.233 53.917 54.000 0.251 0.000 0.842 1041 D CB -0.175 40.728 40.800 0.171 0.000 0.934 1041 D HN -0.011 nan 8.370 nan 0.000 0.511 1042 F N 1.692 121.665 119.950 0.038 0.000 3.074 1042 F HA -0.233 4.304 4.527 0.017 0.000 0.287 1042 F C 0.080 175.858 175.800 -0.037 0.000 0.932 1042 F CA -0.126 57.865 58.000 -0.014 0.000 0.995 1042 F CB -2.454 36.546 39.000 -0.001 0.000 0.966 1042 F HN 0.124 nan 8.300 nan 0.000 0.721 1043 N N 0.762 119.513 118.700 0.084 0.000 2.898 1043 N HA 0.312 5.062 4.740 0.017 0.000 0.245 1043 N C -0.310 175.056 175.510 -0.240 0.000 1.185 1043 N CA -0.503 52.538 53.050 -0.016 0.000 0.879 1043 N CB 0.662 39.188 38.487 0.066 0.000 1.157 1043 N HN 0.117 nan 8.380 nan 0.000 0.503 1044 I N 0.567 120.853 120.570 -0.472 0.000 2.648 1044 I HA -0.007 4.173 4.170 0.017 0.000 0.284 1044 I C 0.657 176.473 176.117 -0.502 0.000 1.153 1044 I CA 0.147 60.899 61.300 -0.914 0.000 1.426 1044 I CB 0.388 38.013 38.000 -0.626 0.000 1.381 1044 I HN 0.395 nan 8.210 nan 0.000 0.571 1045 D N 6.726 126.894 120.400 -0.387 0.000 2.453 1045 D HA 0.200 4.850 4.640 0.017 0.000 0.223 1045 D C 1.184 177.413 176.300 -0.119 0.000 1.183 1045 D CA -0.196 53.761 54.000 -0.071 0.000 0.933 1045 D CB 0.451 41.342 40.800 0.151 0.000 1.038 1045 D HN 0.386 nan 8.370 nan 0.000 0.513 1046 I N 2.559 123.017 120.570 -0.187 0.000 2.179 1046 I HA -0.277 3.903 4.170 0.017 0.000 0.242 1046 I C 2.396 178.361 176.117 -0.253 0.000 1.088 1046 I CA 1.102 62.244 61.300 -0.264 0.000 1.357 1046 I CB -0.109 37.733 38.000 -0.264 0.000 1.051 1046 I HN 0.410 nan 8.210 nan 0.000 0.409 1047 A N 0.802 123.518 122.820 -0.173 0.000 1.908 1047 A HA -0.211 4.119 4.320 0.017 0.000 0.218 1047 A C 2.553 180.084 177.584 -0.087 0.000 1.181 1047 A CA 2.037 53.986 52.037 -0.146 0.000 0.627 1047 A CB -0.902 18.050 19.000 -0.079 0.000 0.818 1047 A HN 0.447 nan 8.150 nan 0.000 0.445 1048 A N -0.532 122.274 122.820 -0.022 0.000 1.902 1048 A HA -0.152 4.178 4.320 0.017 0.000 0.217 1048 A C 1.966 179.591 177.584 0.068 0.000 1.181 1048 A CA 1.744 53.809 52.037 0.046 0.000 0.623 1048 A CB -0.413 18.651 19.000 0.106 0.000 0.818 1048 A HN 0.461 nan 8.150 nan 0.000 0.443 1049 E N 0.040 120.268 120.200 0.046 0.000 2.072 1049 E HA -0.174 4.186 4.350 0.017 0.000 0.191 1049 E C 2.201 178.825 176.600 0.040 0.000 0.985 1049 E CA 1.258 57.732 56.400 0.123 0.000 0.801 1049 E CB -0.448 29.284 29.700 0.052 0.000 0.750 1049 E HN 0.784 nan 8.360 nan 0.000 0.452 1050 Q N 0.355 120.031 119.800 -0.207 0.000 2.119 1050 Q HA -0.128 4.222 4.340 0.017 0.000 0.201 1050 Q C 2.158 178.191 176.000 0.055 0.000 0.972 1050 Q CA 0.762 56.341 55.803 -0.373 0.000 0.847 1050 Q CB -0.005 28.093 28.738 -1.066 0.000 0.903 1050 Q HN 0.192 nan 8.270 nan 0.000 0.433 1051 E N 0.862 121.084 120.200 0.036 0.000 2.077 1051 E HA -0.183 4.177 4.350 0.017 0.000 0.193 1051 E C 1.887 178.580 176.600 0.154 0.000 0.989 1051 E CA 1.254 57.720 56.400 0.110 0.000 0.800 1051 E CB -0.001 29.740 29.700 0.068 0.000 0.746 1051 E HN 0.317 nan 8.360 nan 0.000 0.452 1052 A N 0.950 123.869 122.820 0.165 0.000 1.930 1052 A HA -0.119 4.211 4.320 0.017 0.000 0.217 1052 A C 2.421 180.147 177.584 0.236 0.000 1.175 1052 A CA 0.995 53.145 52.037 0.188 0.000 0.627 1052 A CB -0.630 18.493 19.000 0.206 0.000 0.815 1052 A HN 0.265 nan 8.150 nan 0.000 0.443 1053 L N -0.678 120.736 121.223 0.319 0.000 2.083 1053 L HA -0.160 4.190 4.340 0.017 0.000 0.209 1053 L C 2.820 179.873 176.870 0.305 0.000 1.083 1053 L CA 1.335 56.408 54.840 0.388 0.000 0.752 1053 L CB -0.436 41.981 42.059 0.596 0.000 0.899 1053 L HN 0.316 nan 8.230 nan 0.000 0.433 1054 S N -0.290 115.597 115.700 0.311 0.000 2.402 1054 S HA -0.195 4.285 4.470 0.017 0.000 0.233 1054 S C 1.894 176.582 174.600 0.147 0.000 1.030 1054 S CA 1.383 59.713 58.200 0.217 0.000 1.003 1054 S CB -0.197 63.132 63.200 0.215 0.000 0.813 1054 S HN 0.405 nan 8.310 nan 0.000 0.477 1055 R N 0.342 120.929 120.500 0.144 0.000 2.317 1055 R HA 0.324 4.674 4.340 0.017 0.000 0.208 1055 R C 0.415 176.779 176.300 0.106 0.000 0.914 1055 R CA 0.141 56.308 56.100 0.111 0.000 1.060 1055 R CB 0.195 30.555 30.300 0.101 0.000 1.015 1055 R HN 0.229 nan 8.270 nan 0.000 0.498 1056 A N 0.706 123.598 122.820 0.120 0.000 2.312 1056 A HA 0.264 4.594 4.320 0.017 0.000 0.328 1056 A C -0.179 177.462 177.584 0.094 0.000 1.158 1056 A CA -0.752 51.343 52.037 0.096 0.000 0.821 1056 A CB 0.938 19.999 19.000 0.102 0.000 1.170 1056 A HN 0.001 nan 8.150 nan 0.000 0.490 1057 D N 0.384 120.835 120.400 0.085 0.000 2.431 1057 D HA 0.067 4.717 4.640 0.017 0.000 0.235 1057 D C -0.097 176.183 176.300 -0.033 0.000 0.980 1057 D CA 0.607 54.694 54.000 0.146 0.000 0.912 1057 D CB 0.232 41.235 40.800 0.338 0.000 1.056 1057 D HN 0.354 nan 8.370 nan 0.000 0.494 1058 L N 1.740 122.719 121.223 -0.408 0.000 2.296 1058 L HA 0.407 4.757 4.340 0.017 0.000 0.286 1058 L C -0.850 175.808 176.870 -0.355 0.000 1.023 1058 L CA -0.477 53.912 54.840 -0.751 0.000 0.812 1058 L CB 1.172 42.298 42.059 -1.555 0.000 1.223 1058 L HN -0.175 nan 8.230 nan 0.000 0.421 1059 I N 5.443 125.864 120.570 -0.248 0.000 2.392 1059 I HA 0.485 4.665 4.170 0.017 0.000 0.295 1059 I C -0.682 175.301 176.117 -0.223 0.000 0.985 1059 I CA -0.762 60.454 61.300 -0.139 0.000 1.221 1059 I CB 1.809 39.796 38.000 -0.022 0.000 1.366 1059 I HN 0.261 nan 8.210 nan 0.000 0.467 1060 V N 4.666 124.508 119.914 -0.121 0.000 2.487 1060 V HA 0.321 4.451 4.120 0.017 0.000 0.298 1060 V C -1.011 175.170 176.094 0.145 0.000 1.028 1060 V CA -0.626 61.644 62.300 -0.050 0.000 0.860 1060 V CB 1.702 33.527 31.823 0.002 0.000 0.991 1060 V HN 0.552 nan 8.190 nan 0.000 0.427 1061 W N 3.940 125.324 121.300 0.140 0.000 2.317 1061 W HA 0.497 5.167 4.660 0.017 0.000 0.327 1061 W C 0.230 176.938 176.519 0.316 0.000 1.036 1061 W CA -0.798 56.673 57.345 0.210 0.000 1.419 1061 W CB 0.615 30.252 29.460 0.295 0.000 1.253 1061 W HN 0.581 nan 8.180 nan 0.000 0.392 1062 Q N 4.468 124.534 119.800 0.443 0.000 2.333 1062 Q HA 0.428 4.778 4.340 0.017 0.000 0.265 1062 Q C -0.859 175.366 176.000 0.376 0.000 0.989 1062 Q CA -0.320 55.664 55.803 0.302 0.000 0.842 1062 Q CB 1.289 30.161 28.738 0.223 0.000 1.262 1062 Q HN 0.675 nan 8.270 nan 0.000 0.451 1063 H N 0.888 120.056 119.070 0.164 0.000 2.987 1063 H HA 0.537 5.103 4.556 0.016 0.000 0.316 1063 H C -3.054 172.276 175.328 0.004 0.000 1.380 1063 H CA -1.936 54.160 56.048 0.080 0.000 1.160 1063 H CB 0.945 30.739 29.762 0.054 0.000 1.865 1063 H HN 0.332 nan 8.280 nan 0.000 0.521 1064 P HA 0.080 nan 4.420 nan 0.000 0.276 1064 P C -0.231 177.124 177.300 0.091 0.000 1.230 1064 P CA -0.399 62.639 63.100 -0.104 0.000 0.776 1064 P CB 0.936 32.489 31.700 -0.246 0.000 0.888 1065 M N 3.456 123.056 119.600 -0.001 0.000 2.252 1065 M HA 0.003 4.493 4.480 0.017 0.000 0.348 1065 M C -0.324 176.003 176.300 0.046 0.000 1.334 1065 M CA 1.097 56.485 55.300 0.148 0.000 1.071 1065 M CB -0.127 32.541 32.600 0.114 0.000 1.763 1065 M HN 0.306 nan 8.290 nan 0.000 0.452 1066 Q N 4.694 124.559 119.800 0.109 0.000 2.310 1066 Q HA 0.216 4.566 4.340 0.017 0.000 0.270 1066 Q C -1.514 174.584 176.000 0.162 0.000 1.025 1066 Q CA -0.545 55.269 55.803 0.018 0.000 0.772 1066 Q CB 1.213 29.992 28.738 0.069 0.000 1.253 1066 Q HN 0.945 nan 8.270 nan 0.000 0.450 1067 W N 2.662 123.982 121.300 0.034 0.000 6.486 1067 W HA -0.321 4.349 4.660 0.016 0.000 0.411 1067 W C -0.615 176.073 176.519 0.282 0.000 1.595 1067 W CA 0.510 57.930 57.345 0.125 0.000 1.075 1067 W CB -1.926 27.644 29.460 0.184 0.000 2.798 1067 W HN 0.928 nan 8.180 nan 0.000 1.534 1068 Y N -2.724 117.812 120.300 0.394 0.000 4.729 1068 Y HA -0.353 4.207 4.550 0.017 0.000 0.239 1068 Y C 1.082 177.160 175.900 0.297 0.000 1.043 1068 Y CA 1.420 59.745 58.100 0.375 0.000 2.045 1068 Y CB -2.038 36.641 38.460 0.366 0.000 1.599 1068 Y HN 0.275 nan 8.280 nan 0.000 0.655 1069 S N -0.994 114.931 115.700 0.375 0.000 3.211 1069 S HA 0.821 5.301 4.470 0.017 0.000 0.320 1069 S C -0.871 173.896 174.600 0.279 0.000 1.225 1069 S CA -0.319 58.056 58.200 0.292 0.000 1.044 1069 S CB 0.488 63.810 63.200 0.203 0.000 1.410 1069 S HN 0.520 nan 8.310 nan 0.000 0.640 1070 I N 0.252 120.865 120.570 0.071 0.000 2.797 1070 I HA 0.746 4.926 4.170 0.017 0.000 0.307 1070 I C -2.844 173.187 176.117 -0.142 0.000 1.033 1070 I CA -2.835 58.338 61.300 -0.211 0.000 1.071 1070 I CB 1.523 39.281 38.000 -0.403 0.000 1.255 1070 I HN 0.307 nan 8.210 nan 0.000 0.445 1071 P HA 0.274 nan 4.420 nan 0.000 0.272 1071 P C -2.230 175.074 177.300 0.006 0.000 1.223 1071 P CA -1.204 61.882 63.100 -0.023 0.000 0.784 1071 P CB -0.019 31.692 31.700 0.020 0.000 0.923 1072 P HA -0.175 nan 4.420 nan 0.000 0.216 1072 P C 1.407 178.705 177.300 -0.003 0.000 1.153 1072 P CA 0.984 64.170 63.100 0.144 0.000 0.858 1072 P CB -0.132 31.767 31.700 0.333 0.000 0.789 1073 L N -1.322 119.785 121.223 -0.193 0.000 2.141 1073 L HA -0.068 4.282 4.340 0.017 0.000 0.209 1073 L C 2.078 178.692 176.870 -0.426 0.000 1.094 1073 L CA 1.484 55.890 54.840 -0.724 0.000 0.763 1073 L CB -1.444 39.698 42.059 -1.529 0.000 0.908 1073 L HN -0.123 nan 8.230 nan 0.000 0.437 1074 L N -0.461 120.575 121.223 -0.312 0.000 2.056 1074 L HA -0.156 4.194 4.340 0.017 0.000 0.207 1074 L C 2.476 179.165 176.870 -0.302 0.000 1.078 1074 L CA 1.756 56.380 54.840 -0.360 0.000 0.749 1074 L CB -0.838 40.940 42.059 -0.467 0.000 0.901 1074 L HN 0.209 nan 8.230 nan 0.000 0.433 1075 K N -0.476 119.775 120.400 -0.249 0.000 2.097 1075 K HA -0.178 4.152 4.320 0.017 0.000 0.206 1075 K C 2.034 178.551 176.600 -0.140 0.000 1.049 1075 K CA 1.684 57.853 56.287 -0.198 0.000 0.933 1075 K CB -0.759 31.661 32.500 -0.133 0.000 0.717 1075 K HN 0.304 nan 8.250 nan 0.000 0.442 1076 L N -0.350 120.798 121.223 -0.125 0.000 2.046 1076 L HA -0.068 4.282 4.340 0.017 0.000 0.208 1076 L C 2.040 178.847 176.870 -0.105 0.000 1.077 1076 L CA 1.855 56.635 54.840 -0.101 0.000 0.747 1076 L CB -0.711 41.271 42.059 -0.129 0.000 0.896 1076 L HN 0.465 nan 8.230 nan 0.000 0.432 1077 W N 0.039 121.138 121.300 -0.335 0.000 2.358 1077 W HA -0.214 4.456 4.660 0.017 0.000 0.303 1077 W C 2.249 178.573 176.519 -0.324 0.000 1.208 1077 W CA 2.082 59.237 57.345 -0.316 0.000 1.274 1077 W CB -0.072 29.196 29.460 -0.321 0.000 1.138 1077 W HN 0.168 nan 8.180 nan 0.000 0.515 1078 I N 0.471 120.996 120.570 -0.074 0.000 2.163 1078 I HA -0.310 3.870 4.170 0.017 0.000 0.240 1078 I C 2.076 178.059 176.117 -0.224 0.000 1.081 1078 I CA 1.761 62.854 61.300 -0.346 0.000 1.353 1078 I CB -0.735 37.055 38.000 -0.349 0.000 1.054 1078 I HN -0.140 nan 8.210 nan 0.000 0.407 1079 D N 0.997 121.320 120.400 -0.128 0.000 2.133 1079 D HA -0.175 4.475 4.640 0.017 0.000 0.195 1079 D C 2.170 178.451 176.300 -0.032 0.000 0.997 1079 D CA 1.219 55.192 54.000 -0.045 0.000 0.840 1079 D CB -0.159 40.621 40.800 -0.033 0.000 0.947 1079 D HN 0.239 nan 8.370 nan 0.000 0.452 1080 K N 0.019 120.346 120.400 -0.123 0.000 2.098 1080 K HA 0.083 4.413 4.320 0.017 0.000 0.203 1080 K C 2.189 178.667 176.600 -0.204 0.000 1.051 1080 K CA 0.262 56.460 56.287 -0.149 0.000 0.957 1080 K CB -0.275 32.100 32.500 -0.207 0.000 0.738 1080 K HN 0.112 nan 8.250 nan 0.000 0.447 1081 V N 0.663 120.354 119.914 -0.370 0.000 2.725 1081 V HA -0.015 4.115 4.120 0.017 0.000 0.247 1081 V C 0.724 176.829 176.094 0.018 0.000 1.058 1081 V CA 0.636 62.656 62.300 -0.466 0.000 1.080 1081 V CB -0.259 30.901 31.823 -1.104 0.000 0.713 1081 V HN 0.023 nan 8.190 nan 0.000 0.465 1082 F N 2.891 122.785 119.950 -0.092 0.000 2.661 1082 F HA 0.326 4.864 4.527 0.017 0.000 0.356 1082 F C 1.061 177.062 175.800 0.335 0.000 1.244 1082 F CA -0.984 57.158 58.000 0.236 0.000 1.290 1082 F CB -0.966 38.201 39.000 0.278 0.000 1.677 1082 F HN 0.113 nan 8.300 nan 0.000 0.649 1083 S N 0.393 116.339 115.700 0.410 0.000 2.617 1083 S HA 0.248 4.728 4.470 0.017 0.000 0.283 1083 S C -0.095 174.522 174.600 0.029 0.000 1.189 1083 S CA -0.778 57.568 58.200 0.244 0.000 1.036 1083 S CB 1.185 64.431 63.200 0.077 0.000 1.014 1083 S HN 0.569 nan 8.310 nan 0.000 0.522 1084 H N 0.591 119.518 119.070 -0.239 0.000 3.070 1084 H HA 0.216 4.781 4.556 0.017 0.000 0.313 1084 H C 1.585 176.743 175.328 -0.284 0.000 0.997 1084 H CA 1.982 57.653 56.048 -0.629 0.000 1.438 1084 H CB -0.068 29.503 29.762 -0.317 0.000 1.455 1084 H HN 1.220 nan 8.280 nan 0.000 0.575 1085 G N 3.943 112.186 108.800 -0.928 0.000 2.199 1085 G HA2 -0.320 3.650 3.960 0.017 0.000 0.254 1085 G HA3 -0.320 3.650 3.960 0.017 0.000 0.254 1085 G C 0.680 175.457 174.900 -0.205 0.000 0.982 1085 G CA 0.560 45.351 45.100 -0.515 0.000 0.632 1085 G HN 0.696 nan 8.290 nan 0.000 0.529 1086 W N 0.026 121.134 121.300 -0.320 0.000 3.517 1086 W HA 0.580 5.250 4.660 0.017 0.000 0.234 1086 W C 2.306 178.708 176.519 -0.195 0.000 0.972 1086 W CA 1.901 59.122 57.345 -0.208 0.000 2.002 1086 W CB -0.235 29.146 29.460 -0.132 0.000 1.018 1086 W HN 0.430 nan 8.180 nan 0.000 0.712 1087 A N -0.700 122.168 122.820 0.080 0.000 2.095 1087 A HA 0.231 4.561 4.320 0.017 0.000 0.212 1087 A C -0.266 177.346 177.584 0.047 0.000 1.162 1087 A CA 1.343 53.347 52.037 -0.056 0.000 0.753 1087 A CB -0.571 18.515 19.000 0.144 0.000 0.840 1087 A HN 0.597 nan 8.150 nan 0.000 0.468 1088 Y N -4.622 115.662 120.300 -0.027 0.000 2.705 1088 Y HA 0.564 5.124 4.550 0.017 0.000 0.332 1088 Y C 0.264 176.138 175.900 -0.045 0.000 1.221 1088 Y CA -1.249 56.849 58.100 -0.004 0.000 1.059 1088 Y CB 0.203 38.776 38.460 0.188 0.000 1.298 1088 Y HN 1.161 nan 8.280 nan 0.000 0.459 1089 G N 0.481 109.336 108.800 0.092 0.000 2.782 1089 G HA2 -0.209 3.761 3.960 0.017 0.000 0.228 1089 G HA3 -0.209 3.761 3.960 0.017 0.000 0.228 1089 G C -1.051 173.792 174.900 -0.094 0.000 1.372 1089 G CA -0.077 45.035 45.100 0.020 0.000 0.862 1089 G HN 1.481 nan 8.290 nan 0.000 0.547 1090 H N 0.967 119.967 119.070 -0.117 0.000 3.216 1090 H HA 0.388 4.954 4.556 0.017 0.000 0.283 1090 H C 1.808 177.024 175.328 -0.186 0.000 0.921 1090 H CA 2.541 58.522 56.048 -0.111 0.000 1.419 1090 H CB -0.121 29.613 29.762 -0.045 0.000 1.460 1090 H HN 2.350 nan 8.280 nan 0.000 0.553 1091 G N 2.953 111.432 108.800 -0.535 0.000 2.179 1091 G HA2 -0.248 3.722 3.960 0.017 0.000 0.260 1091 G HA3 -0.248 3.722 3.960 0.017 0.000 0.260 1091 G C 0.800 175.482 174.900 -0.363 0.000 0.977 1091 G CA 0.302 45.138 45.100 -0.439 0.000 0.641 1091 G HN 1.063 nan 8.290 nan 0.000 0.533 1092 G N 0.703 109.285 108.800 -0.363 0.000 3.064 1092 G HA2 0.532 4.502 3.960 0.017 0.000 0.286 1092 G HA3 0.532 4.502 3.960 0.017 0.000 0.286 1092 G C 0.824 175.414 174.900 -0.517 0.000 0.834 1092 G CA 1.025 45.889 45.100 -0.393 0.000 1.856 1092 G HN 1.171 nan 8.290 nan 0.000 0.559 1093 T N -2.042 112.108 114.554 -0.674 0.000 3.145 1093 T HA 0.408 4.768 4.350 0.017 0.000 0.281 1093 T C 2.005 176.218 174.700 -0.812 0.000 1.003 1093 T CA 0.597 62.071 62.100 -1.043 0.000 0.901 1093 T CB 1.011 69.349 68.868 -0.884 0.000 1.112 1093 T HN 0.321 nan 8.240 nan 0.000 0.535 1094 A N 1.730 124.032 122.820 -0.863 0.000 2.024 1094 A HA 0.177 4.507 4.320 0.017 0.000 0.220 1094 A C 1.988 179.193 177.584 -0.631 0.000 1.164 1094 A CA 1.095 52.574 52.037 -0.930 0.000 0.643 1094 A CB -0.619 17.155 19.000 -2.043 0.000 0.806 1094 A HN 0.596 nan 8.150 nan 0.000 0.451 1095 L N -1.132 119.775 121.223 -0.527 0.000 2.616 1095 L HA 0.137 4.487 4.340 0.017 0.000 0.229 1095 L C 0.080 176.921 176.870 -0.047 0.000 1.110 1095 L CA -0.585 54.097 54.840 -0.263 0.000 0.884 1095 L CB -0.256 41.619 42.059 -0.307 0.000 1.115 1095 L HN 0.261 nan 8.230 nan 0.000 0.481 1096 H N 0.879 119.813 119.070 -0.226 0.000 3.094 1096 H HA 0.201 4.767 4.556 0.017 0.000 0.320 1096 H C 1.308 176.572 175.328 -0.107 0.000 1.000 1096 H CA 0.633 56.587 56.048 -0.156 0.000 1.413 1096 H CB 0.418 30.091 29.762 -0.149 0.000 1.405 1096 H HN 0.274 nan 8.280 nan 0.000 0.586 1097 G N 2.405 111.196 108.800 -0.015 0.000 2.253 1097 G HA2 -0.281 3.689 3.960 0.017 0.000 0.251 1097 G HA3 -0.281 3.689 3.960 0.017 0.000 0.251 1097 G C 0.437 175.333 174.900 -0.006 0.000 0.998 1097 G CA 0.293 45.389 45.100 -0.007 0.000 0.621 1097 G HN 0.571 nan 8.290 nan 0.000 0.524 1098 K N 0.632 121.021 120.400 -0.018 0.000 2.107 1098 K HA 0.596 4.926 4.320 0.017 0.000 0.251 1098 K C -0.010 176.523 176.600 -0.111 0.000 1.012 1098 K CA -0.578 55.743 56.287 0.056 0.000 0.920 1098 K CB 0.577 33.105 32.500 0.045 0.000 1.033 1098 K HN 0.424 nan 8.250 nan 0.000 0.478 1099 H N 0.550 119.601 119.070 -0.031 0.000 2.529 1099 H HA 0.356 4.922 4.556 0.017 0.000 0.348 1099 H C -1.089 174.114 175.328 -0.209 0.000 1.152 1099 H CA -0.916 55.082 56.048 -0.084 0.000 1.202 1099 H CB 1.868 31.585 29.762 -0.075 0.000 1.562 1099 H HN 0.183 nan 8.280 nan 0.000 0.515 1100 L N 3.230 124.386 121.223 -0.112 0.000 2.381 1100 L HA 0.326 4.676 4.340 0.017 0.000 0.274 1100 L C -1.614 175.040 176.870 -0.361 0.000 0.988 1100 L CA -0.783 53.904 54.840 -0.254 0.000 0.824 1100 L CB 1.594 43.510 42.059 -0.238 0.000 1.263 1100 L HN 0.403 nan 8.230 nan 0.000 0.410 1101 L N 4.896 125.902 121.223 -0.361 0.000 2.333 1101 L HA 0.543 4.893 4.340 0.017 0.000 0.280 1101 L C -1.653 175.149 176.870 -0.114 0.000 1.004 1101 L CA -0.150 54.500 54.840 -0.316 0.000 0.820 1101 L CB 1.485 43.407 42.059 -0.228 0.000 1.247 1101 L HN 0.743 nan 8.230 nan 0.000 0.416 1102 W N 6.122 127.206 121.300 -0.360 0.000 2.358 1102 W HA 0.664 5.334 4.660 0.017 0.000 0.307 1102 W C -0.753 175.801 176.519 0.059 0.000 1.203 1102 W CA -1.151 56.191 57.345 -0.006 0.000 1.279 1102 W CB 1.086 30.626 29.460 0.134 0.000 1.264 1102 W HN 0.744 nan 8.180 nan 0.000 0.474 1103 A N 6.493 129.342 122.820 0.050 0.000 2.293 1103 A HA 0.632 4.962 4.320 0.017 0.000 0.312 1103 A C -1.777 175.572 177.584 -0.392 0.000 1.309 1103 A CA -0.623 51.344 52.037 -0.117 0.000 0.839 1103 A CB 1.165 20.126 19.000 -0.065 0.000 1.155 1103 A HN 0.629 nan 8.150 nan 0.000 0.501 1104 V N 3.190 122.743 119.914 -0.601 0.000 2.789 1104 V HA 0.827 4.957 4.120 0.017 0.000 0.311 1104 V C 0.001 175.783 176.094 -0.520 0.000 1.073 1104 V CA 0.114 61.963 62.300 -0.752 0.000 0.921 1104 V CB 2.476 33.594 31.823 -1.175 0.000 1.009 1104 V HN 1.131 nan 8.190 nan 0.000 0.426 1105 T N 2.215 116.535 114.554 -0.390 0.000 2.867 1105 T HA 0.807 5.167 4.350 0.017 0.000 0.282 1105 T C -0.165 174.383 174.700 -0.253 0.000 1.000 1105 T CA -0.078 61.845 62.100 -0.295 0.000 1.042 1105 T CB 1.462 70.222 68.868 -0.180 0.000 0.973 1105 T HN 1.123 nan 8.240 nan 0.000 0.465 1106 T N -1.340 113.072 114.554 -0.237 0.000 2.906 1106 T HA 0.669 5.029 4.350 0.017 0.000 0.295 1106 T C 1.130 175.598 174.700 -0.386 0.000 1.075 1106 T CA -0.470 61.514 62.100 -0.193 0.000 1.005 1106 T CB 1.588 70.529 68.868 0.122 0.000 1.136 1106 T HN 0.745 nan 8.240 nan 0.000 0.498 1107 G N -0.223 108.122 108.800 -0.758 0.000 2.744 1107 G HA2 0.491 4.461 3.960 0.017 0.000 0.211 1107 G HA3 0.491 4.461 3.960 0.017 0.000 0.211 1107 G C 0.600 174.901 174.900 -0.998 0.000 1.146 1107 G CA -0.012 44.178 45.100 -1.516 0.000 0.787 1107 G HN 1.109 nan 8.290 nan 0.000 0.534 1108 G N -0.758 107.647 108.800 -0.659 0.000 2.454 1108 G HA2 0.556 4.526 3.960 0.017 0.000 0.329 1108 G HA3 0.556 4.526 3.960 0.017 0.000 0.329 1108 G C 0.092 174.866 174.900 -0.210 0.000 1.177 1108 G CA -0.031 44.828 45.100 -0.403 0.000 0.951 1108 G HN 0.336 nan 8.290 nan 0.000 0.485 1109 G N -0.777 107.928 108.800 -0.158 0.000 2.580 1109 G HA2 0.345 4.315 3.960 0.017 0.000 0.278 1109 G HA3 0.345 4.315 3.960 0.017 0.000 0.278 1109 G C 0.857 175.599 174.900 -0.264 0.000 1.212 1109 G CA -0.219 44.762 45.100 -0.200 0.000 0.939 1109 G HN 0.521 nan 8.290 nan 0.000 0.513 1110 E N 0.030 119.988 120.200 -0.403 0.000 2.271 1110 E HA -0.283 4.077 4.350 0.017 0.000 0.209 1110 E C 2.766 179.410 176.600 0.073 0.000 1.046 1110 E CA 1.876 58.201 56.400 -0.125 0.000 0.840 1110 E CB -0.369 29.257 29.700 -0.124 0.000 0.738 1110 E HN 0.535 nan 8.360 nan 0.000 0.470 1111 S N 0.126 115.815 115.700 -0.019 0.000 2.419 1111 S HA -0.193 4.287 4.470 0.017 0.000 0.233 1111 S C 1.838 176.421 174.600 -0.028 0.000 1.016 1111 S CA 1.178 59.379 58.200 -0.000 0.000 0.974 1111 S CB -0.480 62.714 63.200 -0.009 0.000 0.786 1111 S HN 0.370 nan 8.310 nan 0.000 0.492 1112 H N 0.199 119.103 119.070 -0.278 0.000 2.547 1112 H HA 0.146 4.712 4.556 0.017 0.000 0.272 1112 H C 0.151 175.256 175.328 -0.371 0.000 0.989 1112 H CA 0.617 56.422 56.048 -0.406 0.000 1.214 1112 H CB -0.077 29.292 29.762 -0.655 0.000 1.389 1112 H HN 0.581 nan 8.280 nan 0.000 0.577 1113 F N 0.483 120.562 119.950 0.215 0.000 2.639 1113 F HA 0.173 4.710 4.527 0.017 0.000 0.302 1113 F C 0.505 176.381 175.800 0.127 0.000 1.097 1113 F CA -0.264 57.885 58.000 0.248 0.000 1.294 1113 F CB 0.713 39.922 39.000 0.348 0.000 1.027 1113 F HN -0.069 nan 8.300 nan 0.000 0.550 1114 E N 2.451 122.744 120.200 0.155 0.000 2.127 1114 E HA 0.321 4.681 4.350 0.017 0.000 0.262 1114 E C -0.395 176.226 176.600 0.035 0.000 1.144 1114 E CA 0.061 56.520 56.400 0.098 0.000 1.144 1114 E CB 1.095 30.838 29.700 0.071 0.000 1.297 1114 E HN 0.414 nan 8.360 nan 0.000 0.469 1115 I N -1.154 119.438 120.570 0.036 0.000 2.913 1115 I HA 0.554 4.734 4.170 0.017 0.000 0.302 1115 I C 0.006 176.116 176.117 -0.012 0.000 1.246 1115 I CA 0.005 61.296 61.300 -0.014 0.000 1.010 1115 I CB 1.764 39.726 38.000 -0.062 0.000 1.259 1115 I HN 0.493 nan 8.210 nan 0.000 0.434 1116 G N 3.719 112.502 108.800 -0.027 0.000 2.796 1116 G HA2 -0.126 3.844 3.960 0.017 0.000 0.226 1116 G HA3 -0.126 3.844 3.960 0.017 0.000 0.226 1116 G C 0.522 175.400 174.900 -0.037 0.000 1.381 1116 G CA 0.059 45.144 45.100 -0.026 0.000 0.867 1116 G HN 1.537 nan 8.290 nan 0.000 0.552 1117 A N -1.237 121.550 122.820 -0.055 0.000 2.067 1117 A HA 0.274 4.604 4.320 0.017 0.000 0.219 1117 A C 1.201 178.518 177.584 -0.445 0.000 1.158 1117 A CA 2.302 54.204 52.037 -0.225 0.000 0.661 1117 A CB -0.195 18.658 19.000 -0.244 0.000 0.801 1117 A HN 1.185 nan 8.150 nan 0.000 0.452 1118 H N -0.622 118.451 119.070 0.005 0.000 2.379 1118 H HA 0.306 4.872 4.556 0.017 0.000 0.229 1118 H C -2.692 172.657 175.328 0.034 0.000 1.423 1118 H CA -1.761 54.296 56.048 0.015 0.000 1.375 1118 H CB 0.301 30.066 29.762 0.005 0.000 1.592 1118 H HN 0.302 nan 8.280 nan 0.000 0.507 1119 P HA 0.368 nan 4.420 nan 0.000 0.273 1119 P C 0.468 177.865 177.300 0.161 0.000 1.250 1119 P CA 0.095 63.270 63.100 0.124 0.000 0.793 1119 P CB 1.129 32.881 31.700 0.087 0.000 1.011 1120 G N -0.200 108.735 108.800 0.225 0.000 2.906 1120 G HA2 -0.183 3.787 3.960 0.017 0.000 0.686 1120 G HA3 -0.183 3.787 3.960 0.017 0.000 0.686 1120 G C -0.118 174.923 174.900 0.236 0.000 1.170 1120 G CA -0.339 44.910 45.100 0.247 0.000 0.775 1120 G HN 0.402 nan 8.290 nan 0.000 0.630 1121 F N 1.647 121.662 119.950 0.107 0.000 2.115 1121 F HA -0.121 4.416 4.527 0.017 0.000 0.300 1121 F C 2.113 177.940 175.800 0.044 0.000 1.092 1121 F CA 2.762 60.689 58.000 -0.121 0.000 1.245 1121 F CB 0.010 38.924 39.000 -0.144 0.000 0.995 1121 F HN 0.645 nan 8.300 nan 0.000 0.481 1122 D N -0.566 119.911 120.400 0.128 0.000 2.219 1122 D HA -0.144 4.506 4.640 0.017 0.000 0.205 1122 D C 2.187 178.483 176.300 -0.007 0.000 0.970 1122 D CA 0.997 55.052 54.000 0.092 0.000 0.851 1122 D CB -0.067 40.857 40.800 0.206 0.000 0.943 1122 D HN 0.201 nan 8.370 nan 0.000 0.488 1123 V N 0.403 120.314 119.914 -0.006 0.000 2.490 1123 V HA -0.205 3.925 4.120 0.017 0.000 0.250 1123 V C 2.329 178.371 176.094 -0.087 0.000 1.061 1123 V CA 1.071 63.356 62.300 -0.024 0.000 1.064 1123 V CB -0.376 31.467 31.823 0.033 0.000 0.670 1123 V HN 0.370 nan 8.190 nan 0.000 0.461 1124 L N 0.665 121.802 121.223 -0.144 0.000 2.362 1124 L HA -0.101 4.249 4.340 0.017 0.000 0.219 1124 L C 2.526 179.288 176.870 -0.180 0.000 1.134 1124 L CA 1.463 56.227 54.840 -0.126 0.000 0.807 1124 L CB -0.629 41.346 42.059 -0.141 0.000 0.927 1124 L HN 0.551 nan 8.230 nan 0.000 0.447 1125 S N -1.028 114.574 115.700 -0.162 0.000 2.481 1125 S HA -0.192 4.288 4.470 0.017 0.000 0.231 1125 S C 1.846 176.212 174.600 -0.390 0.000 0.996 1125 S CA 0.701 58.756 58.200 -0.241 0.000 0.942 1125 S CB -0.065 63.272 63.200 0.228 0.000 0.768 1125 S HN 0.358 nan 8.310 nan 0.000 0.520 1126 Q N 3.158 122.790 119.800 -0.279 0.000 2.045 1126 Q HA -0.020 4.330 4.340 0.017 0.000 0.206 1126 Q C -0.818 174.994 176.000 -0.312 0.000 0.991 1126 Q CA 2.411 58.041 55.803 -0.288 0.000 0.851 1126 Q CB -1.573 27.047 28.738 -0.198 0.000 0.911 1126 Q HN 0.473 nan 8.270 nan 0.000 0.418 1127 P HA -0.120 nan 4.420 nan 0.000 0.218 1127 P C 0.994 178.158 177.300 -0.226 0.000 1.149 1127 P CA 1.203 64.174 63.100 -0.215 0.000 0.817 1127 P CB -0.126 31.471 31.700 -0.172 0.000 0.785 1128 L N -0.780 120.250 121.223 -0.322 0.000 2.072 1128 L HA -0.116 4.234 4.340 0.017 0.000 0.205 1128 L C 2.890 179.508 176.870 -0.420 0.000 1.079 1128 L CA 1.351 56.071 54.840 -0.200 0.000 0.752 1128 L CB -1.010 40.906 42.059 -0.237 0.000 0.906 1128 L HN 0.023 nan 8.230 nan 0.000 0.436 1129 Q N 0.428 119.617 119.800 -1.019 0.000 2.084 1129 Q HA -0.219 4.131 4.340 0.017 0.000 0.202 1129 Q C 2.307 178.045 176.000 -0.438 0.000 0.978 1129 Q CA 1.858 56.955 55.803 -1.177 0.000 0.844 1129 Q CB -0.037 27.858 28.738 -1.404 0.000 0.898 1129 Q HN 0.492 nan 8.270 nan 0.000 0.426 1130 A N 0.083 122.721 122.820 -0.304 0.000 1.902 1130 A HA -0.193 4.137 4.320 0.017 0.000 0.217 1130 A C 2.238 179.816 177.584 -0.010 0.000 1.181 1130 A CA 1.989 53.946 52.037 -0.134 0.000 0.623 1130 A CB -1.104 17.814 19.000 -0.137 0.000 0.818 1130 A HN 0.502 nan 8.150 nan 0.000 0.443 1131 T N 0.459 115.024 114.554 0.018 0.000 2.652 1131 T HA -0.116 4.244 4.350 0.017 0.000 0.267 1131 T C 2.253 177.140 174.700 0.311 0.000 1.039 1131 T CA 2.014 64.230 62.100 0.193 0.000 1.153 1131 T CB -0.633 68.406 68.868 0.285 0.000 0.863 1131 T HN 0.640 nan 8.240 nan 0.000 0.428 1132 A N 1.128 124.110 122.820 0.270 0.000 1.873 1132 A HA -0.093 4.237 4.320 0.017 0.000 0.218 1132 A C 2.340 180.007 177.584 0.139 0.000 1.193 1132 A CA 1.628 53.812 52.037 0.245 0.000 0.629 1132 A CB -0.921 18.235 19.000 0.260 0.000 0.826 1132 A HN 0.542 nan 8.150 nan 0.000 0.447 1133 I N -2.394 118.224 120.570 0.080 0.000 2.226 1133 I HA -0.253 3.927 4.170 0.017 0.000 0.245 1133 I C 2.452 178.600 176.117 0.051 0.000 1.100 1133 I CA 1.660 62.982 61.300 0.037 0.000 1.374 1133 I CB -0.417 37.584 38.000 0.001 0.000 1.057 1133 I HN 0.520 nan 8.210 nan 0.000 0.413 1134 Y N 0.894 121.187 120.300 -0.012 0.000 2.207 1134 Y HA -0.317 4.243 4.550 0.017 0.000 0.287 1134 Y C 2.502 178.417 175.900 0.024 0.000 1.156 1134 Y CA 1.682 59.779 58.100 -0.006 0.000 1.182 1134 Y CB -0.133 38.313 38.460 -0.023 0.000 0.979 1134 Y HN 0.190 nan 8.280 nan 0.000 0.521 1135 C N 0.181 119.567 119.300 0.145 0.000 2.613 1135 C HA 0.370 4.840 4.460 0.017 0.000 0.273 1135 C C 1.765 176.743 174.990 -0.020 0.000 1.304 1135 C CA 0.785 59.837 59.018 0.056 0.000 1.702 1135 C CB -1.043 26.672 27.740 -0.043 0.000 1.792 1135 C HN 0.898 nan 8.230 nan 0.000 0.588 1136 G N 0.624 109.366 108.800 -0.096 0.000 2.141 1136 G HA2 -0.216 3.754 3.960 0.017 0.000 0.242 1136 G HA3 -0.216 3.754 3.960 0.017 0.000 0.242 1136 G C -0.010 174.778 174.900 -0.187 0.000 0.982 1136 G CA -0.215 44.718 45.100 -0.278 0.000 0.662 1136 G HN 0.506 nan 8.290 nan 0.000 0.527 1137 L N 0.019 121.190 121.223 -0.086 0.000 2.439 1137 L HA 0.404 4.754 4.340 0.017 0.000 0.261 1137 L C 0.792 177.625 176.870 -0.061 0.000 1.153 1137 L CA -0.693 54.106 54.840 -0.069 0.000 0.808 1137 L CB 0.826 42.884 42.059 -0.003 0.000 1.126 1137 L HN 0.225 nan 8.230 nan 0.000 0.460 1138 N N 1.504 120.126 118.700 -0.131 0.000 2.420 1138 N HA 0.079 4.829 4.740 0.017 0.000 0.249 1138 N C -0.965 174.598 175.510 0.088 0.000 1.033 1138 N CA -0.513 52.492 53.050 -0.075 0.000 0.944 1138 N CB 0.664 38.961 38.487 -0.318 0.000 1.113 1138 N HN 0.452 nan 8.380 nan 0.000 0.502 1139 W N 7.268 128.560 121.300 -0.013 0.000 2.356 1139 W HA 0.257 4.927 4.660 0.017 0.000 0.311 1139 W C -1.222 175.352 176.519 0.091 0.000 1.328 1139 W CA -0.505 56.856 57.345 0.027 0.000 1.251 1139 W CB 0.375 29.856 29.460 0.034 0.000 1.280 1139 W HN 0.375 nan 8.180 nan 0.000 0.524 1140 L N 8.066 129.091 121.223 -0.330 0.000 2.399 1140 L HA 0.332 4.682 4.340 0.017 0.000 0.265 1140 L C -1.738 174.911 176.870 -0.367 0.000 1.089 1140 L CA -2.183 52.534 54.840 -0.206 0.000 0.802 1140 L CB 0.490 42.469 42.059 -0.132 0.000 1.180 1140 L HN 0.259 nan 8.230 nan 0.000 0.454 1141 P HA 0.104 nan 4.420 nan 0.000 0.265 1141 P C -2.441 174.835 177.300 -0.039 0.000 1.193 1141 P CA -0.696 62.411 63.100 0.012 0.000 0.765 1141 P CB -0.011 31.749 31.700 0.100 0.000 0.823 1142 P HA 0.068 nan 4.420 nan 0.000 0.269 1142 P C -0.817 176.517 177.300 0.058 0.000 1.215 1142 P CA 0.091 63.239 63.100 0.080 0.000 0.780 1142 P CB 0.277 32.180 31.700 0.337 0.000 0.898 1143 F N 2.106 121.973 119.950 -0.138 0.000 2.361 1143 F HA 0.588 5.125 4.527 0.016 0.000 0.364 1143 F C -0.565 175.027 175.800 -0.347 0.000 1.120 1143 F CA -0.502 57.377 58.000 -0.202 0.000 1.102 1143 F CB 0.334 39.236 39.000 -0.164 0.000 1.183 1143 F HN 0.263 nan 8.300 nan 0.000 0.476 1144 A N 8.175 130.456 122.820 -0.898 0.000 2.311 1144 A HA 0.492 4.822 4.320 0.017 0.000 0.306 1144 A C -0.701 176.178 177.584 -1.174 0.000 1.189 1144 A CA -0.716 50.706 52.037 -1.025 0.000 0.791 1144 A CB 0.749 18.995 19.000 -1.257 0.000 1.172 1144 A HN 0.832 nan 8.150 nan 0.000 0.481 1145 M N 4.853 123.922 119.600 -0.885 0.000 2.365 1145 M HA 0.213 4.703 4.480 0.017 0.000 0.350 1145 M C -0.604 175.410 176.300 -0.476 0.000 1.274 1145 M CA -0.322 54.628 55.300 -0.582 0.000 1.252 1145 M CB -0.236 32.198 32.600 -0.277 0.000 1.297 1145 M HN 0.782 nan 8.290 nan 0.000 0.438 1146 H N 1.747 120.640 119.070 -0.295 0.000 2.607 1146 H HA 0.183 4.749 4.556 0.017 0.000 0.367 1146 H C 1.014 176.235 175.328 -0.177 0.000 1.181 1146 H CA -0.055 55.856 56.048 -0.228 0.000 1.402 1146 H CB 0.946 30.591 29.762 -0.194 0.000 1.474 1146 H HN 0.928 nan 8.280 nan 0.000 0.596 1147 C N 0.804 120.081 119.300 -0.037 0.000 4.550 1147 C HA -0.197 4.273 4.460 0.017 0.000 0.282 1147 C C 2.230 177.160 174.990 -0.100 0.000 1.290 1147 C CA 0.801 59.769 59.018 -0.083 0.000 1.964 1147 C CB -3.020 24.704 27.740 -0.028 0.000 1.284 1147 C HN 1.034 nan 8.230 nan 0.000 0.758 1148 T N -2.477 111.969 114.554 -0.180 0.000 2.833 1148 T HA -0.121 4.239 4.350 0.017 0.000 0.269 1148 T C 1.220 175.926 174.700 0.010 0.000 1.054 1148 T CA 1.919 63.956 62.100 -0.105 0.000 1.135 1148 T CB -0.260 68.534 68.868 -0.122 0.000 0.869 1148 T HN 0.372 nan 8.240 nan 0.000 0.466 1149 F N 2.984 122.904 119.950 -0.050 0.000 2.043 1149 F HA 0.087 4.623 4.527 0.017 0.000 0.297 1149 F C 1.637 177.417 175.800 -0.032 0.000 1.121 1149 F CA 0.132 58.102 58.000 -0.050 0.000 1.199 1149 F CB -0.954 37.994 39.000 -0.086 0.000 0.968 1149 F HN 0.323 nan 8.300 nan 0.000 0.478 1150 I N -1.041 119.627 120.570 0.164 0.000 2.682 1150 I HA 0.362 4.542 4.170 0.017 0.000 0.302 1150 I C -0.373 175.767 176.117 0.039 0.000 1.180 1150 I CA -1.184 60.163 61.300 0.080 0.000 1.146 1150 I CB 0.101 38.139 38.000 0.063 0.000 1.756 1150 I HN 0.085 nan 8.210 nan 0.000 0.559 1151 C N 0.274 119.595 119.300 0.036 0.000 2.797 1151 C HA 0.795 5.265 4.460 0.017 0.000 0.306 1151 C C -0.344 174.652 174.990 0.009 0.000 1.207 1151 C CA -0.624 58.403 59.018 0.015 0.000 1.507 1151 C CB 1.357 29.100 27.740 0.005 0.000 2.028 1151 C HN 0.653 nan 8.230 nan 0.000 0.475 1152 D N 0.520 120.920 120.400 -0.000 0.000 2.432 1152 D HA 0.268 4.918 4.640 0.017 0.000 0.258 1152 D C 0.838 177.129 176.300 -0.014 0.000 1.146 1152 D CA -0.046 53.947 54.000 -0.011 0.000 1.015 1152 D CB 1.267 42.061 40.800 -0.009 0.000 1.107 1152 D HN 0.730 nan 8.370 nan 0.000 0.529 1153 D N -0.309 120.076 120.400 -0.026 0.000 2.224 1153 D HA -0.141 4.509 4.640 0.017 0.000 0.205 1153 D C 1.470 177.765 176.300 -0.008 0.000 0.965 1153 D CA 0.887 54.872 54.000 -0.025 0.000 0.852 1153 D CB 0.059 40.835 40.800 -0.040 0.000 0.947 1153 D HN 0.571 nan 8.370 nan 0.000 0.494 1154 E N -0.619 119.577 120.200 -0.006 0.000 2.031 1154 E HA -0.188 4.172 4.350 0.017 0.000 0.193 1154 E C 1.761 178.366 176.600 0.008 0.000 0.994 1154 E CA 1.574 57.975 56.400 0.001 0.000 0.800 1154 E CB -0.246 29.453 29.700 -0.001 0.000 0.752 1154 E HN 0.144 nan 8.360 nan 0.000 0.447 1155 T N -0.035 114.523 114.554 0.007 0.000 2.951 1155 T HA -0.085 4.275 4.350 0.017 0.000 0.268 1155 T C 1.806 176.518 174.700 0.020 0.000 1.073 1155 T CA 0.594 62.701 62.100 0.011 0.000 1.134 1155 T CB -0.131 68.740 68.868 0.004 0.000 0.884 1155 T HN 0.082 nan 8.240 nan 0.000 0.479 1156 L N 1.335 122.568 121.223 0.018 0.000 2.131 1156 L HA 0.056 4.406 4.340 0.017 0.000 0.210 1156 L C 2.411 179.304 176.870 0.039 0.000 1.092 1156 L CA 1.700 56.556 54.840 0.027 0.000 0.759 1156 L CB -0.597 41.478 42.059 0.026 0.000 0.903 1156 L HN 0.221 nan 8.230 nan 0.000 0.435 1157 E N -0.959 119.260 120.200 0.032 0.000 2.122 1157 E HA -0.031 4.329 4.350 0.017 0.000 0.190 1157 E C 2.168 178.801 176.600 0.055 0.000 0.977 1157 E CA 1.042 57.465 56.400 0.038 0.000 0.820 1157 E CB -0.506 29.208 29.700 0.023 0.000 0.770 1157 E HN 0.364 nan 8.360 nan 0.000 0.462 1158 G N 0.497 109.328 108.800 0.052 0.000 2.418 1158 G HA2 -0.250 3.720 3.960 0.017 0.000 0.217 1158 G HA3 -0.250 3.720 3.960 0.017 0.000 0.217 1158 G C 1.556 176.529 174.900 0.122 0.000 1.158 1158 G CA 0.505 45.645 45.100 0.067 0.000 0.771 1158 G HN 0.181 nan 8.290 nan 0.000 0.545 1159 Q N 0.338 120.214 119.800 0.127 0.000 2.119 1159 Q HA 0.034 4.384 4.340 0.017 0.000 0.201 1159 Q C 2.996 179.164 176.000 0.281 0.000 0.972 1159 Q CA 1.214 57.150 55.803 0.222 0.000 0.847 1159 Q CB -0.488 28.329 28.738 0.132 0.000 0.903 1159 Q HN 0.440 nan 8.270 nan 0.000 0.433 1160 A N 1.199 124.114 122.820 0.159 0.000 1.940 1160 A HA -0.217 4.113 4.320 0.017 0.000 0.219 1160 A C 2.133 179.797 177.584 0.134 0.000 1.176 1160 A CA 1.365 53.480 52.037 0.130 0.000 0.631 1160 A CB -0.397 18.648 19.000 0.075 0.000 0.814 1160 A HN 0.270 nan 8.150 nan 0.000 0.446 1161 R N -1.756 118.820 120.500 0.127 0.000 2.066 1161 R HA -0.151 4.199 4.340 0.017 0.000 0.232 1161 R C 2.297 178.699 176.300 0.171 0.000 1.131 1161 R CA 1.516 57.681 56.100 0.110 0.000 0.955 1161 R CB -0.632 29.721 30.300 0.088 0.000 0.851 1161 R HN 0.739 nan 8.270 nan 0.000 0.432 1162 H N 0.333 119.492 119.070 0.148 0.000 2.387 1162 H HA -0.207 4.359 4.556 0.017 0.000 0.299 1162 H C 1.758 177.209 175.328 0.205 0.000 1.099 1162 H CA 1.652 57.834 56.048 0.223 0.000 1.315 1162 H CB -0.425 29.522 29.762 0.309 0.000 1.380 1162 H HN 0.205 nan 8.280 nan 0.000 0.513 1163 Y N 1.638 121.799 120.300 -0.231 0.000 2.070 1163 Y HA -0.204 4.356 4.550 0.017 0.000 0.280 1163 Y C 2.715 178.346 175.900 -0.449 0.000 1.148 1163 Y CA 2.391 59.969 58.100 -0.870 0.000 1.125 1163 Y CB -0.652 37.292 38.460 -0.861 0.000 0.975 1163 Y HN 0.238 nan 8.280 nan 0.000 0.492 1164 K N -0.369 119.855 120.400 -0.294 0.000 2.074 1164 K HA -0.324 4.006 4.320 0.017 0.000 0.209 1164 K C 2.251 178.738 176.600 -0.187 0.000 1.048 1164 K CA 1.916 58.029 56.287 -0.291 0.000 0.926 1164 K CB -0.239 32.178 32.500 -0.137 0.000 0.713 1164 K HN 0.299 nan 8.250 nan 0.000 0.444 1165 Q N 0.850 120.611 119.800 -0.065 0.000 2.061 1165 Q HA -0.146 4.204 4.340 0.017 0.000 0.204 1165 Q C 2.040 178.037 176.000 -0.004 0.000 0.984 1165 Q CA 1.578 57.393 55.803 0.019 0.000 0.846 1165 Q CB -0.178 28.645 28.738 0.141 0.000 0.902 1165 Q HN 0.153 nan 8.270 nan 0.000 0.421 1166 R N -0.052 120.409 120.500 -0.066 0.000 2.113 1166 R HA -0.132 4.218 4.340 0.017 0.000 0.244 1166 R C 2.307 178.559 176.300 -0.079 0.000 1.142 1166 R CA 1.583 57.639 56.100 -0.073 0.000 0.953 1166 R CB -1.122 29.074 30.300 -0.173 0.000 0.860 1166 R HN 0.405 nan 8.270 nan 0.000 0.438 1167 L N 0.025 121.111 121.223 -0.228 0.000 2.056 1167 L HA -0.182 4.168 4.340 0.017 0.000 0.207 1167 L C 2.421 179.284 176.870 -0.011 0.000 1.078 1167 L CA 0.675 55.408 54.840 -0.178 0.000 0.749 1167 L CB -0.592 41.238 42.059 -0.381 0.000 0.901 1167 L HN 0.128 nan 8.230 nan 0.000 0.433 1168 L N 0.333 121.528 121.223 -0.047 0.000 2.012 1168 L HA -0.219 4.131 4.340 0.017 0.000 0.210 1168 L C 2.416 179.303 176.870 0.028 0.000 1.073 1168 L CA 1.801 56.638 54.840 -0.006 0.000 0.748 1168 L CB -0.589 41.456 42.059 -0.023 0.000 0.891 1168 L HN 0.213 nan 8.230 nan 0.000 0.431 1169 E N -1.649 118.575 120.200 0.040 0.000 2.070 1169 E HA -0.318 4.042 4.350 0.017 0.000 0.197 1169 E C 1.867 178.512 176.600 0.075 0.000 1.004 1169 E CA 1.814 58.246 56.400 0.053 0.000 0.805 1169 E CB -0.481 29.263 29.700 0.075 0.000 0.744 1169 E HN 0.662 nan 8.360 nan 0.000 0.451 1170 W N 1.796 123.077 121.300 -0.032 0.000 2.335 1170 W HA -0.244 4.426 4.660 0.017 0.000 0.311 1170 W C 2.181 178.719 176.519 0.031 0.000 1.213 1170 W CA 1.842 59.175 57.345 -0.020 0.000 1.274 1170 W CB -0.109 29.269 29.460 -0.136 0.000 1.148 1170 W HN 0.046 nan 8.180 nan 0.000 0.498 1171 Q N -0.222 119.624 119.800 0.076 0.000 2.050 1171 Q HA -0.242 4.108 4.340 0.017 0.000 0.202 1171 Q C 2.107 178.012 176.000 -0.159 0.000 0.980 1171 Q CA 2.136 57.899 55.803 -0.067 0.000 0.840 1171 Q CB -0.366 28.411 28.738 0.066 0.000 0.898 1171 Q HN 0.443 nan 8.270 nan 0.000 0.424 1172 E N 0.416 120.557 120.200 -0.098 0.000 2.051 1172 E HA -0.157 4.203 4.350 0.017 0.000 0.192 1172 E C 1.797 178.300 176.600 -0.161 0.000 0.991 1172 E CA 0.910 57.249 56.400 -0.101 0.000 0.799 1172 E CB -0.152 29.512 29.700 -0.061 0.000 0.748 1172 E HN 0.327 nan 8.360 nan 0.000 0.449 1173 A N 0.739 123.444 122.820 -0.192 0.000 2.234 1173 A HA -0.109 4.221 4.320 0.017 0.000 0.216 1173 A C 0.262 177.503 177.584 -0.571 0.000 1.167 1173 A CA 1.172 53.029 52.037 -0.300 0.000 0.698 1173 A CB -0.404 18.447 19.000 -0.248 0.000 0.779 1173 A HN 0.193 nan 8.150 nan 0.000 0.475 1174 H N 0.000 118.756 119.070 -0.523 0.000 2.539 1174 H HA 0.000 4.566 4.556 0.017 0.000 0.296 1174 H CA 0.000 55.714 56.048 -0.556 0.000 1.023 1174 H CB 0.000 29.116 29.762 -1.076 0.000 1.292 1174 H HN 0.000 nan 8.280 nan 0.000 0.496