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 2jfd_1_B DATA FIRST_RESID 420 DATA SEQUENCE SMRLLRASGR TPEAVQKLLE QGLRHSQDLA FLSMLNDIAA VPATAMPFRG DATA SEQUENCE YAVLGGEXXG PEVQQVPAGE RPLWFICSGM GTQWRGMGLS LMRLDRFRDS DATA SEQUENCE ILRSDEAVKP FGLKVSQLLL STDESTFDDI VHSFVSLTAI QIGLIDLLSC DATA SEQUENCE MGLRPDGIVG HSLGEVACGY ADGCLSQEEA VLAAYWRGQC IKEAHLPPGA DATA SEQUENCE MAAVGLSWEE CKQRCPPGVV PACHNSKDTV TISGPQAPVF EFVEQLRKEX DATA SEQUENCE VFAKEVRTGG MAFHSYFMEA IAPPLLQELK KVIREPKPRS ARWLSTSIPE DATA SEQUENCE AQWHSSLART SSAEYNVNNL VSPVLFQEAL WHVPEHAVVL EIAPHALLQA DATA SEQUENCE VLKRGLKPSC TIIPLMKKDH RDNLEFFLAG IGRLHLSGID ANPNALFPPV DATA SEQUENCE EFP 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 420 S HA 0.000 nan 4.470 nan 0.000 0.327 420 S C 0.000 174.576 174.600 -0.041 0.000 1.055 420 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 420 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 421 M N 3.153 122.749 119.600 -0.007 0.000 2.217 421 M HA 0.405 4.885 4.480 -0.000 0.000 0.354 421 M C -0.526 175.716 176.300 -0.096 0.000 1.225 421 M CA 0.518 55.819 55.300 0.001 0.000 1.137 421 M CB 0.383 33.033 32.600 0.082 0.000 1.576 421 M HN 0.123 nan 8.290 nan 0.000 0.461 422 R N 4.025 124.454 120.500 -0.118 0.000 2.698 422 R HA 0.478 4.818 4.340 -0.000 0.000 0.275 422 R C -1.766 174.518 176.300 -0.027 0.000 1.001 422 R CA -1.012 54.942 56.100 -0.244 0.000 0.896 422 R CB 1.581 31.645 30.300 -0.393 0.000 1.218 422 R HN 0.695 nan 8.270 nan 0.000 0.462 423 L N 2.721 123.987 121.223 0.072 0.000 2.276 423 L HA 0.430 4.770 4.340 -0.000 0.000 0.286 423 L C -0.997 175.883 176.870 0.017 0.000 1.061 423 L CA -0.515 54.373 54.840 0.081 0.000 0.807 423 L CB 0.848 42.964 42.059 0.095 0.000 1.177 423 L HN 0.534 nan 8.230 nan 0.000 0.429 424 L N 6.152 127.382 121.223 0.011 0.000 2.322 424 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 424 L C -0.482 176.376 176.870 -0.020 0.000 1.014 424 L CA -0.267 54.550 54.840 -0.038 0.000 0.815 424 L CB 1.189 43.214 42.059 -0.057 0.000 1.247 424 L HN 0.832 nan 8.230 nan 0.000 0.421 425 R N 4.438 124.870 120.500 -0.113 0.000 2.664 425 R HA 1.002 5.342 4.340 -0.000 0.000 0.286 425 R C -1.240 174.939 176.300 -0.201 0.000 0.967 425 R CA -0.684 55.284 56.100 -0.220 0.000 0.933 425 R CB 1.669 31.642 30.300 -0.544 0.000 1.146 425 R HN 0.726 nan 8.270 nan 0.000 0.468 426 A N 1.377 124.145 122.820 -0.087 0.000 2.556 426 A HA 0.777 5.096 4.320 -0.000 0.000 0.294 426 A C -1.184 176.539 177.584 0.232 0.000 1.091 426 A CA -0.835 51.221 52.037 0.031 0.000 0.704 426 A CB 2.244 21.262 19.000 0.029 0.000 1.300 426 A HN 0.775 nan 8.150 nan 0.000 0.406 427 S N -1.015 114.788 115.700 0.171 0.000 2.564 427 S HA 0.951 5.421 4.470 -0.000 0.000 0.274 427 S C -0.255 174.422 174.600 0.128 0.000 1.124 427 S CA -0.235 58.078 58.200 0.188 0.000 0.869 427 S CB 1.992 65.304 63.200 0.185 0.000 1.105 427 S HN 2.156 nan 8.310 nan 0.000 0.472 428 G N 0.045 108.933 108.800 0.147 0.000 2.489 428 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 428 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 428 G C -0.460 174.566 174.900 0.210 0.000 1.487 428 G CA -0.904 44.278 45.100 0.138 0.000 0.795 428 G HN 0.544 nan 8.290 nan 0.000 0.513 429 R N -1.126 119.472 120.500 0.164 0.000 2.241 429 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 429 R C 0.693 177.202 176.300 0.347 0.000 1.101 429 R CA 1.629 57.853 56.100 0.207 0.000 0.995 429 R CB 0.074 30.442 30.300 0.113 0.000 0.870 429 R HN 0.476 nan 8.270 nan 0.000 0.463 430 T N -1.955 112.701 114.554 0.170 0.000 3.097 430 T HA 0.228 4.578 4.350 -0.000 0.000 0.332 430 T C -2.452 172.020 174.700 -0.381 0.000 1.269 430 T CA -1.843 60.127 62.100 -0.216 0.000 1.076 430 T CB 1.745 70.538 68.868 -0.126 0.000 1.209 430 T HN -0.248 nan 8.240 nan 0.000 0.474 431 P HA -0.127 nan 4.420 nan 0.000 0.217 431 P C 0.871 178.052 177.300 -0.199 0.000 1.151 431 P CA 1.322 64.155 63.100 -0.445 0.000 0.849 431 P CB 0.277 31.687 31.700 -0.485 0.000 0.787 432 E N -0.258 119.833 120.200 -0.181 0.000 2.051 432 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 432 E C 2.180 178.744 176.600 -0.061 0.000 0.991 432 E CA 1.436 57.776 56.400 -0.099 0.000 0.799 432 E CB -1.430 28.219 29.700 -0.085 0.000 0.748 432 E HN 0.126 nan 8.360 nan 0.000 0.449 433 A N 0.978 123.765 122.820 -0.054 0.000 1.881 433 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 433 A C 2.517 180.102 177.584 0.001 0.000 1.215 433 A CA 2.340 54.370 52.037 -0.012 0.000 0.648 433 A CB -1.202 17.804 19.000 0.011 0.000 0.832 433 A HN 0.142 nan 8.150 nan 0.000 0.455 434 V N -0.500 119.417 119.914 0.005 0.000 2.216 434 V HA -0.292 3.827 4.120 -0.000 0.000 0.243 434 V C 3.249 179.343 176.094 0.000 0.000 1.044 434 V CA 3.019 65.334 62.300 0.025 0.000 0.995 434 V CB -1.756 30.102 31.823 0.059 0.000 0.633 434 V HN 0.814 nan 8.190 nan 0.000 0.446 435 Q N 0.342 120.128 119.800 -0.024 0.000 2.133 435 Q HA -0.375 3.965 4.340 -0.000 0.000 0.208 435 Q C 2.317 178.308 176.000 -0.016 0.000 0.991 435 Q CA 3.874 59.659 55.803 -0.030 0.000 0.867 435 Q CB -1.285 27.424 28.738 -0.049 0.000 0.911 435 Q HN 0.804 nan 8.270 nan 0.000 0.417 436 K N 0.141 120.533 120.400 -0.013 0.000 2.025 436 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 436 K C 2.293 178.902 176.600 0.016 0.000 1.049 436 K CA 1.559 57.846 56.287 0.001 0.000 0.933 436 K CB -1.000 31.499 32.500 -0.001 0.000 0.714 436 K HN 0.646 nan 8.250 nan 0.000 0.438 437 L N 0.705 121.937 121.223 0.014 0.000 2.079 437 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 437 L C 2.357 179.235 176.870 0.013 0.000 1.081 437 L CA 1.586 56.438 54.840 0.019 0.000 0.752 437 L CB -0.269 41.799 42.059 0.015 0.000 0.896 437 L HN 0.433 nan 8.230 nan 0.000 0.433 438 L N -0.759 120.468 121.223 0.006 0.000 2.072 438 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 438 L C 2.949 179.833 176.870 0.022 0.000 1.079 438 L CA 1.236 56.076 54.840 0.000 0.000 0.752 438 L CB -1.449 40.602 42.059 -0.013 0.000 0.906 438 L HN 0.376 nan 8.230 nan 0.000 0.436 439 E N 0.355 120.569 120.200 0.024 0.000 2.187 439 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 439 E C 2.021 178.672 176.600 0.084 0.000 1.004 439 E CA 1.703 58.126 56.400 0.040 0.000 0.813 439 E CB -0.667 29.050 29.700 0.028 0.000 0.736 439 E HN 0.545 nan 8.360 nan 0.000 0.468 440 Q N -0.798 119.064 119.800 0.103 0.000 2.083 440 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 440 Q C 2.684 178.847 176.000 0.273 0.000 0.969 440 Q CA 1.304 57.219 55.803 0.188 0.000 0.838 440 Q CB -0.516 28.318 28.738 0.159 0.000 0.900 440 Q HN 0.617 nan 8.270 nan 0.000 0.436 441 G N 1.610 110.499 108.800 0.148 0.000 2.440 441 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 441 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 441 G C 1.481 176.465 174.900 0.140 0.000 1.154 441 G CA 0.914 46.077 45.100 0.104 0.000 0.767 441 G HN 0.310 nan 8.290 nan 0.000 0.552 442 L N 1.499 122.781 121.223 0.099 0.000 2.046 442 L HA 0.061 4.400 4.340 -0.000 0.000 0.208 442 L C 2.938 179.864 176.870 0.094 0.000 1.077 442 L CA 2.721 57.605 54.840 0.074 0.000 0.747 442 L CB -0.980 41.105 42.059 0.043 0.000 0.896 442 L HN 0.280 nan 8.230 nan 0.000 0.432 443 R N -1.396 119.186 120.500 0.137 0.000 2.323 443 R HA 0.024 4.364 4.340 -0.000 0.000 0.198 443 R C 0.656 176.980 176.300 0.040 0.000 0.988 443 R CA 1.304 57.457 56.100 0.088 0.000 1.041 443 R CB -1.662 28.697 30.300 0.098 0.000 0.926 443 R HN 0.771 nan 8.270 nan 0.000 0.476 444 H N -1.658 117.471 119.070 0.099 0.000 2.637 444 H HA 0.303 4.859 4.556 -0.000 0.000 0.245 444 H C 1.374 176.768 175.328 0.110 0.000 1.190 444 H CA -0.104 56.020 56.048 0.127 0.000 0.934 444 H CB 0.927 30.860 29.762 0.284 0.000 1.950 444 H HN 0.289 nan 8.280 nan 0.000 0.614 445 S N 0.647 116.424 115.700 0.130 0.000 2.389 445 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 445 S C 1.732 176.360 174.600 0.046 0.000 1.052 445 S CA 1.450 59.690 58.200 0.068 0.000 1.053 445 S CB 0.032 63.251 63.200 0.032 0.000 0.886 445 S HN 0.511 nan 8.310 nan 0.000 0.456 446 Q N 0.647 120.473 119.800 0.043 0.000 2.360 446 Q HA 0.186 4.526 4.340 -0.000 0.000 0.202 446 Q C -0.183 175.841 176.000 0.040 0.000 0.915 446 Q CA 0.201 56.017 55.803 0.022 0.000 0.943 446 Q CB -0.221 28.520 28.738 0.006 0.000 1.064 446 Q HN 0.369 nan 8.270 nan 0.000 0.511 447 D N 0.877 121.337 120.400 0.101 0.000 2.479 447 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 447 D C 0.980 177.346 176.300 0.110 0.000 1.131 447 D CA -0.122 53.957 54.000 0.132 0.000 0.916 447 D CB 0.340 41.285 40.800 0.242 0.000 1.022 447 D HN 0.007 nan 8.370 nan 0.000 0.515 448 L N 2.425 123.668 121.223 0.033 0.000 2.056 448 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 448 L C 2.331 179.197 176.870 -0.005 0.000 1.078 448 L CA 1.127 55.953 54.840 -0.023 0.000 0.749 448 L CB -0.651 41.376 42.059 -0.053 0.000 0.901 448 L HN 0.390 nan 8.230 nan 0.000 0.433 449 A N 0.121 122.961 122.820 0.033 0.000 1.940 449 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 449 A C 2.155 179.793 177.584 0.090 0.000 1.176 449 A CA 1.658 53.721 52.037 0.044 0.000 0.631 449 A CB -0.735 18.296 19.000 0.051 0.000 0.814 449 A HN 0.405 nan 8.150 nan 0.000 0.446 450 F N 0.523 120.457 119.950 -0.027 0.000 2.163 450 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 450 F C 1.870 177.639 175.800 -0.051 0.000 1.094 450 F CA 1.207 59.182 58.000 -0.042 0.000 1.290 450 F CB -0.448 38.525 39.000 -0.045 0.000 1.017 450 F HN 0.126 nan 8.300 nan 0.000 0.483 451 L N -0.711 120.351 121.223 -0.268 0.000 2.042 451 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 451 L C 2.759 179.475 176.870 -0.256 0.000 1.076 451 L CA 1.629 56.263 54.840 -0.344 0.000 0.749 451 L CB -1.214 40.731 42.059 -0.190 0.000 0.893 451 L HN 0.215 nan 8.230 nan 0.000 0.432 452 S N -0.307 115.303 115.700 -0.149 0.000 2.374 452 S HA -0.287 4.183 4.470 -0.000 0.000 0.227 452 S C 2.032 176.571 174.600 -0.102 0.000 1.037 452 S CA 1.751 59.896 58.200 -0.091 0.000 1.024 452 S CB -0.164 63.009 63.200 -0.044 0.000 0.861 452 S HN 0.313 nan 8.310 nan 0.000 0.456 453 M N 0.526 120.053 119.600 -0.121 0.000 2.067 453 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 453 M C 1.962 178.167 176.300 -0.159 0.000 1.069 453 M CA 1.577 56.818 55.300 -0.099 0.000 1.117 453 M CB -0.351 32.226 32.600 -0.039 0.000 1.334 453 M HN 0.367 nan 8.290 nan 0.000 0.407 454 L N 0.309 121.344 121.223 -0.313 0.000 2.043 454 L HA -0.317 4.022 4.340 -0.000 0.000 0.212 454 L C 2.151 178.913 176.870 -0.181 0.000 1.075 454 L CA 1.279 55.942 54.840 -0.294 0.000 0.752 454 L CB -1.173 40.610 42.059 -0.459 0.000 0.891 454 L HN 0.412 nan 8.230 nan 0.000 0.432 455 N N -0.037 118.563 118.700 -0.167 0.000 2.166 455 N HA -0.169 4.570 4.740 -0.000 0.000 0.186 455 N C 1.447 176.905 175.510 -0.087 0.000 1.019 455 N CA 1.340 54.316 53.050 -0.123 0.000 0.856 455 N CB -0.326 38.106 38.487 -0.091 0.000 0.993 455 N HN 0.316 nan 8.380 nan 0.000 0.426 456 D N 0.436 120.796 120.400 -0.066 0.000 2.117 456 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 456 D C 1.867 178.150 176.300 -0.030 0.000 0.987 456 D CA 0.616 54.594 54.000 -0.037 0.000 0.829 456 D CB -0.253 40.533 40.800 -0.024 0.000 0.961 456 D HN 0.280 nan 8.370 nan 0.000 0.460 457 I N 0.970 121.516 120.570 -0.040 0.000 2.614 457 I HA -0.120 4.050 4.170 -0.000 0.000 0.258 457 I C 2.269 178.381 176.117 -0.008 0.000 1.189 457 I CA 0.562 61.850 61.300 -0.020 0.000 1.462 457 I CB -0.330 37.656 38.000 -0.022 0.000 1.092 457 I HN -0.106 nan 8.210 nan 0.000 0.442 458 A N 0.876 123.679 122.820 -0.028 0.000 2.121 458 A HA 0.215 4.534 4.320 -0.000 0.000 0.218 458 A C 1.830 179.461 177.584 0.078 0.000 1.154 458 A CA 0.760 52.798 52.037 0.002 0.000 0.679 458 A CB -0.737 18.188 19.000 -0.125 0.000 0.795 458 A HN 0.322 nan 8.150 nan 0.000 0.458 459 A N 0.562 123.408 122.820 0.043 0.000 2.897 459 A HA 0.481 4.801 4.320 -0.000 0.000 0.287 459 A C -0.338 177.278 177.584 0.054 0.000 1.748 459 A CA 0.205 52.280 52.037 0.062 0.000 1.397 459 A CB -0.810 18.210 19.000 0.033 0.000 1.049 459 A HN 0.369 nan 8.150 nan 0.000 0.592 460 V N 4.455 124.411 119.914 0.069 0.000 2.668 460 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 460 V C -2.408 173.700 176.094 0.025 0.000 1.071 460 V CA -1.587 60.738 62.300 0.041 0.000 0.894 460 V CB 2.189 34.037 31.823 0.041 0.000 1.008 460 V HN 0.635 nan 8.190 nan 0.000 0.425 461 P HA 0.016 nan 4.420 nan 0.000 0.263 461 P C 0.790 178.074 177.300 -0.027 0.000 1.168 461 P CA 0.475 63.569 63.100 -0.010 0.000 0.759 461 P CB 0.676 32.371 31.700 -0.009 0.000 0.782 462 A N 3.545 126.334 122.820 -0.052 0.000 1.948 462 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 462 A C 1.987 179.525 177.584 -0.077 0.000 1.177 462 A CA 2.484 54.469 52.037 -0.085 0.000 0.636 462 A CB -1.838 17.098 19.000 -0.108 0.000 0.815 462 A HN 0.624 nan 8.150 nan 0.000 0.449 463 T N 0.231 114.754 114.554 -0.052 0.000 2.620 463 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 463 T C 2.027 176.708 174.700 -0.032 0.000 1.044 463 T CA 2.316 64.392 62.100 -0.040 0.000 1.161 463 T CB -0.757 68.096 68.868 -0.024 0.000 0.862 463 T HN 0.688 nan 8.240 nan 0.000 0.438 464 A N 1.022 123.830 122.820 -0.020 0.000 1.855 464 A HA 0.403 4.723 4.320 -0.000 0.000 0.213 464 A C 1.541 179.126 177.584 0.001 0.000 1.195 464 A CA 0.561 52.596 52.037 -0.004 0.000 0.610 464 A CB -0.127 18.876 19.000 0.005 0.000 0.837 464 A HN 0.497 nan 8.150 nan 0.000 0.444 465 M N 0.716 120.314 119.600 -0.003 0.000 2.016 465 M HA 0.253 4.733 4.480 -0.000 0.000 0.315 465 M C -2.253 174.021 176.300 -0.043 0.000 0.930 465 M CA -1.665 53.645 55.300 0.018 0.000 0.899 465 M CB 2.323 34.955 32.600 0.052 0.000 1.401 465 M HN 0.101 nan 8.290 nan 0.000 0.386 466 P HA 0.038 nan 4.420 nan 0.000 0.245 466 P C -0.504 176.440 177.300 -0.593 0.000 1.212 466 P CA 0.660 63.536 63.100 -0.372 0.000 0.774 466 P CB -0.090 31.310 31.700 -0.499 0.000 0.999 467 F N 0.389 120.330 119.950 -0.017 0.000 2.467 467 F HA 0.498 5.025 4.527 0.000 0.000 0.336 467 F C 1.027 176.825 175.800 -0.003 0.000 1.123 467 F CA -0.827 57.164 58.000 -0.014 0.000 0.964 467 F CB 1.916 40.914 39.000 -0.004 0.000 1.136 467 F HN -0.413 nan 8.300 nan 0.000 0.447 468 R N 1.050 121.631 120.500 0.135 0.000 2.807 468 R HA 0.865 5.205 4.340 -0.000 0.000 0.276 468 R C -0.446 175.962 176.300 0.180 0.000 0.979 468 R CA -1.056 55.112 56.100 0.114 0.000 0.928 468 R CB 2.411 32.561 30.300 -0.251 0.000 1.191 468 R HN 0.856 nan 8.270 nan 0.000 0.471 469 G N 0.538 109.505 108.800 0.277 0.000 2.682 469 G HA2 0.586 4.545 3.960 -0.000 0.000 0.290 469 G HA3 0.586 4.545 3.960 -0.000 0.000 0.290 469 G C -2.005 173.066 174.900 0.284 0.000 1.425 469 G CA -0.587 44.633 45.100 0.200 0.000 0.807 469 G HN 0.555 nan 8.290 nan 0.000 0.482 470 Y N -2.437 117.900 120.300 0.062 0.000 2.638 470 Y HA 0.859 5.409 4.550 -0.001 0.000 0.335 470 Y C -0.634 175.263 175.900 -0.004 0.000 1.155 470 Y CA -1.356 56.751 58.100 0.011 0.000 1.046 470 Y CB 1.487 39.950 38.460 0.005 0.000 1.303 470 Y HN 1.367 nan 8.280 nan 0.000 0.460 471 A N 1.206 124.101 122.820 0.125 0.000 2.540 471 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 471 A C -2.136 175.529 177.584 0.135 0.000 1.056 471 A CA -0.748 51.313 52.037 0.040 0.000 0.700 471 A CB 1.377 20.364 19.000 -0.022 0.000 1.280 471 A HN 0.900 nan 8.150 nan 0.000 0.398 472 V N 3.749 123.746 119.914 0.139 0.000 2.320 472 V HA 0.271 4.391 4.120 -0.000 0.000 0.265 472 V C 0.015 176.149 176.094 0.067 0.000 1.048 472 V CA -0.090 62.279 62.300 0.114 0.000 0.865 472 V CB 0.333 32.237 31.823 0.135 0.000 1.043 472 V HN 0.678 nan 8.190 nan 0.000 0.474 473 L N 4.876 126.122 121.223 0.038 0.000 2.331 473 L HA 0.746 5.086 4.340 -0.000 0.000 0.278 473 L C 0.897 177.780 176.870 0.021 0.000 1.106 473 L CA 0.172 55.024 54.840 0.020 0.000 0.824 473 L CB 0.567 42.625 42.059 -0.001 0.000 1.142 473 L HN 0.874 nan 8.230 nan 0.000 0.443 474 G N 1.666 110.482 108.800 0.027 0.000 2.907 474 G HA2 0.361 4.320 3.960 -0.000 0.000 0.686 474 G HA3 0.361 4.320 3.960 -0.000 0.000 0.686 474 G C -0.013 174.920 174.900 0.054 0.000 1.115 474 G CA -0.432 44.689 45.100 0.035 0.000 0.760 474 G HN 1.250 nan 8.290 nan 0.000 0.620 475 G N 0.091 108.923 108.800 0.054 0.000 2.804 475 G HA2 0.523 4.483 3.960 -0.000 0.000 0.230 475 G HA3 0.523 4.483 3.960 -0.000 0.000 0.230 475 G C 0.134 175.071 174.900 0.061 0.000 1.386 475 G CA 1.166 46.306 45.100 0.065 0.000 0.875 475 G HN 2.912 nan 8.290 nan 0.000 0.557 480 P HA 0.563 nan 4.420 nan 0.000 0.277 480 P C -1.067 176.069 177.300 -0.274 0.000 1.240 480 P CA -0.212 62.762 63.100 -0.210 0.000 0.798 480 P CB 1.770 33.393 31.700 -0.128 0.000 0.979 481 E N 0.788 120.711 120.200 -0.460 0.000 2.210 481 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 481 E C -0.893 175.577 176.600 -0.216 0.000 0.883 481 E CA -0.817 55.356 56.400 -0.377 0.000 0.761 481 E CB 2.400 31.759 29.700 -0.568 0.000 1.156 481 E HN 0.150 nan 8.360 nan 0.000 0.412 482 V N 2.897 122.762 119.914 -0.082 0.000 2.841 482 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 482 V C -0.432 175.692 176.094 0.049 0.000 1.090 482 V CA -0.817 61.486 62.300 0.006 0.000 0.930 482 V CB 2.085 33.907 31.823 -0.001 0.000 1.014 482 V HN 0.727 nan 8.190 nan 0.000 0.425 483 Q N 1.856 121.721 119.800 0.108 0.000 2.630 483 Q HA 0.524 4.864 4.340 -0.000 0.000 0.295 483 Q C -1.398 174.708 176.000 0.175 0.000 0.944 483 Q CA -0.940 54.940 55.803 0.129 0.000 0.766 483 Q CB 2.142 30.917 28.738 0.061 0.000 1.471 483 Q HN 0.585 nan 8.270 nan 0.000 0.416 484 Q N 1.079 120.957 119.800 0.131 0.000 2.286 484 Q HA 0.377 4.717 4.340 -0.000 0.000 0.257 484 Q C -1.143 174.767 176.000 -0.150 0.000 0.941 484 Q CA -0.319 55.409 55.803 -0.126 0.000 0.912 484 Q CB 1.476 30.086 28.738 -0.214 0.000 1.192 484 Q HN 0.541 nan 8.270 nan 0.000 0.410 485 V N 7.084 126.867 119.914 -0.219 0.000 2.439 485 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 485 V C -2.006 173.984 176.094 -0.173 0.000 1.039 485 V CA -1.484 60.713 62.300 -0.172 0.000 0.913 485 V CB 1.361 33.078 31.823 -0.178 0.000 0.983 485 V HN 0.791 nan 8.190 nan 0.000 0.460 486 P HA 0.338 nan 4.420 nan 0.000 0.279 486 P C -0.498 176.750 177.300 -0.087 0.000 1.239 486 P CA -0.244 62.790 63.100 -0.109 0.000 0.789 486 P CB 1.125 32.765 31.700 -0.100 0.000 0.933 487 A N 2.187 124.964 122.820 -0.071 0.000 2.466 487 A HA 0.566 4.886 4.320 -0.000 0.000 0.238 487 A C 0.762 178.335 177.584 -0.019 0.000 1.074 487 A CA 0.818 52.827 52.037 -0.047 0.000 0.774 487 A CB -0.865 18.110 19.000 -0.041 0.000 1.015 487 A HN 0.919 nan 8.150 nan 0.000 0.498 488 G N -1.287 107.507 108.800 -0.009 0.000 2.316 488 G HA2 0.565 4.525 3.960 -0.000 0.000 0.468 488 G HA3 0.565 4.525 3.960 -0.000 0.000 0.468 488 G C -0.735 174.174 174.900 0.015 0.000 1.523 488 G CA 0.018 45.127 45.100 0.015 0.000 0.972 488 G HN 1.511 nan 8.290 nan 0.000 0.667 489 E N 1.339 121.553 120.200 0.023 0.000 2.089 489 E HA 0.660 5.010 4.350 -0.000 0.000 0.284 489 E C 0.485 177.113 176.600 0.046 0.000 1.023 489 E CA -0.399 56.015 56.400 0.023 0.000 0.819 489 E CB 0.488 30.197 29.700 0.014 0.000 1.076 489 E HN 0.689 nan 8.360 nan 0.000 0.396 490 R N 3.697 124.228 120.500 0.051 0.000 2.294 490 R HA 0.420 4.760 4.340 -0.000 0.000 0.319 490 R C -2.305 174.048 176.300 0.089 0.000 0.984 490 R CA -1.739 54.411 56.100 0.083 0.000 0.861 490 R CB 1.643 31.985 30.300 0.071 0.000 1.104 490 R HN 0.502 nan 8.270 nan 0.000 0.451 491 P HA 0.102 nan 4.420 nan 0.000 0.279 491 P C -1.062 176.385 177.300 0.246 0.000 1.239 491 P CA -0.569 62.630 63.100 0.164 0.000 0.789 491 P CB 0.973 32.825 31.700 0.254 0.000 0.933 492 L N 4.278 125.576 121.223 0.126 0.000 2.296 492 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 492 L C -1.430 175.457 176.870 0.028 0.000 1.023 492 L CA -0.225 54.695 54.840 0.133 0.000 0.812 492 L CB 0.612 42.689 42.059 0.029 0.000 1.223 492 L HN 0.296 nan 8.230 nan 0.000 0.421 493 W N 4.709 126.031 121.300 0.035 0.000 2.702 493 W HA 0.551 5.211 4.660 0.001 0.000 0.331 493 W C -1.077 175.629 176.519 0.311 0.000 1.049 493 W CA -0.302 57.072 57.345 0.048 0.000 1.230 493 W CB 1.659 31.148 29.460 0.049 0.000 1.408 493 W HN 0.166 nan 8.180 nan 0.000 0.492 494 F N 4.944 124.975 119.950 0.135 0.000 2.427 494 F HA 0.467 4.994 4.527 -0.000 0.000 0.346 494 F C 0.015 175.906 175.800 0.151 0.000 1.120 494 F CA -1.978 56.082 58.000 0.099 0.000 1.033 494 F CB 0.752 39.753 39.000 0.001 0.000 1.126 494 F HN -0.086 nan 8.300 nan 0.000 0.462 495 I N 3.372 124.139 120.570 0.329 0.000 2.362 495 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 495 I C -0.494 175.747 176.117 0.207 0.000 0.994 495 I CA -0.682 60.786 61.300 0.279 0.000 1.158 495 I CB 1.167 39.328 38.000 0.269 0.000 1.315 495 I HN 0.431 nan 8.210 nan 0.000 0.451 496 C N 5.058 124.484 119.300 0.209 0.000 2.239 496 C HA 0.440 4.900 4.460 -0.000 0.000 0.325 496 C C 1.123 176.214 174.990 0.167 0.000 1.231 496 C CA -0.407 58.696 59.018 0.143 0.000 1.652 496 C CB 0.015 27.816 27.740 0.101 0.000 2.284 496 C HN 0.790 nan 8.230 nan 0.000 0.499 497 S N 1.714 117.471 115.700 0.095 0.000 2.600 497 S HA 0.550 5.020 4.470 -0.000 0.000 0.265 497 S C 0.970 175.591 174.600 0.036 0.000 1.325 497 S CA 0.126 58.342 58.200 0.026 0.000 1.002 497 S CB 1.221 64.391 63.200 -0.050 0.000 0.921 497 S HN 0.977 nan 8.310 nan 0.000 0.554 498 G N 0.331 109.142 108.800 0.019 0.000 2.667 498 G HA2 0.466 4.426 3.960 -0.000 0.000 0.209 498 G HA3 0.466 4.426 3.960 -0.000 0.000 0.209 498 G C 0.242 175.121 174.900 -0.035 0.000 1.963 498 G CA 0.088 45.211 45.100 0.039 0.000 0.728 498 G HN 0.938 nan 8.290 nan 0.000 0.807 499 M N 0.953 120.548 119.600 -0.009 0.000 2.323 499 M HA 0.433 4.912 4.480 -0.000 0.000 0.386 499 M C 1.672 177.963 176.300 -0.016 0.000 1.525 499 M CA 1.093 56.364 55.300 -0.048 0.000 0.914 499 M CB -1.779 30.825 32.600 0.006 0.000 2.042 499 M HN 2.444 nan 8.290 nan 0.000 0.483 500 G N 2.686 111.497 108.800 0.017 0.000 2.179 500 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 500 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 500 G C 0.563 175.512 174.900 0.082 0.000 1.010 500 G CA 1.230 46.368 45.100 0.065 0.000 0.736 500 G HN 2.303 nan 8.290 nan 0.000 0.513 501 T N -0.784 113.816 114.554 0.077 0.000 3.496 501 T HA 0.345 4.695 4.350 -0.000 0.000 0.253 501 T C 0.962 175.771 174.700 0.181 0.000 1.134 501 T CA 0.897 63.092 62.100 0.159 0.000 0.993 501 T CB -0.216 68.732 68.868 0.133 0.000 1.018 501 T HN 1.259 nan 8.240 nan 0.000 0.571 502 Q N 1.173 121.025 119.800 0.087 0.000 2.299 502 Q HA 0.565 4.904 4.340 -0.000 0.000 0.246 502 Q C -0.463 175.629 176.000 0.153 0.000 0.935 502 Q CA -1.196 54.573 55.803 -0.057 0.000 0.887 502 Q CB 0.826 29.493 28.738 -0.119 0.000 1.223 502 Q HN 0.820 nan 8.270 nan 0.000 0.439 503 W N -2.870 118.358 121.300 -0.120 0.000 3.275 503 W HA 0.684 5.344 4.660 -0.001 0.000 0.306 503 W C -0.566 176.068 176.519 0.191 0.000 1.259 503 W CA -0.843 56.520 57.345 0.032 0.000 1.194 503 W CB 0.680 30.120 29.460 -0.033 0.000 1.375 503 W HN 1.011 nan 8.180 nan 0.000 0.564 504 R N 1.305 122.068 120.500 0.439 0.000 2.357 504 R HA 0.510 4.850 4.340 -0.000 0.000 0.330 504 R C 0.959 177.384 176.300 0.208 0.000 1.102 504 R CA 0.850 57.132 56.100 0.302 0.000 0.974 504 R CB -0.897 29.531 30.300 0.212 0.000 1.002 504 R HN 2.065 nan 8.270 nan 0.000 0.463 505 G N 1.524 110.302 108.800 -0.038 0.000 2.159 505 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.170 505 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.170 505 G C 0.326 174.828 174.900 -0.663 0.000 1.007 505 G CA -0.076 44.932 45.100 -0.153 0.000 0.672 505 G HN 0.716 nan 8.290 nan 0.000 0.507 506 M N 0.528 119.329 119.600 -1.332 0.000 2.243 506 M HA 0.312 4.791 4.480 -0.000 0.000 0.365 506 M C 1.778 177.828 176.300 -0.417 0.000 1.327 506 M CA 2.412 56.923 55.300 -1.315 0.000 0.918 506 M CB 0.242 32.229 32.600 -1.022 0.000 1.894 506 M HN 1.394 nan 8.290 nan 0.000 0.473 507 G N 0.685 109.388 108.800 -0.162 0.000 2.245 507 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 507 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 507 G C 0.904 175.858 174.900 0.090 0.000 0.985 507 G CA 0.798 45.919 45.100 0.036 0.000 0.625 507 G HN 0.935 nan 8.290 nan 0.000 0.536 508 L N 0.913 122.157 121.223 0.036 0.000 2.012 508 L HA 0.104 4.444 4.340 -0.000 0.000 0.210 508 L C 3.242 180.152 176.870 0.065 0.000 1.073 508 L CA 3.537 58.412 54.840 0.058 0.000 0.748 508 L CB -1.942 40.142 42.059 0.042 0.000 0.891 508 L HN 1.426 nan 8.230 nan 0.000 0.431 509 S N 0.349 116.094 115.700 0.076 0.000 2.427 509 S HA -0.352 4.117 4.470 -0.000 0.000 0.261 509 S C 1.899 176.486 174.600 -0.021 0.000 1.091 509 S CA 2.055 60.293 58.200 0.064 0.000 1.251 509 S CB -1.180 62.089 63.200 0.115 0.000 1.160 509 S HN 0.678 nan 8.310 nan 0.000 0.436 510 L N -0.157 120.972 121.223 -0.157 0.000 2.599 510 L HA 0.236 4.575 4.340 -0.000 0.000 0.230 510 L C 2.299 179.067 176.870 -0.169 0.000 1.141 510 L CA 0.298 54.885 54.840 -0.421 0.000 0.877 510 L CB -0.447 40.913 42.059 -1.165 0.000 1.009 510 L HN 0.298 nan 8.230 nan 0.000 0.447 511 M N -0.224 119.437 119.600 0.102 0.000 2.460 511 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 511 M C 2.134 178.516 176.300 0.137 0.000 1.071 511 M CA 1.460 56.912 55.300 0.253 0.000 1.096 511 M CB -0.293 32.403 32.600 0.160 0.000 1.408 511 M HN 0.046 nan 8.290 nan 0.000 0.463 512 R N -0.531 120.012 120.500 0.071 0.000 2.152 512 R HA -0.002 4.337 4.340 -0.000 0.000 0.232 512 R C 0.093 176.428 176.300 0.058 0.000 1.117 512 R CA 0.547 56.685 56.100 0.064 0.000 0.981 512 R CB -0.576 29.763 30.300 0.066 0.000 0.870 512 R HN 0.306 nan 8.270 nan 0.000 0.451 513 L N 2.155 123.391 121.223 0.022 0.000 2.385 513 L HA -0.005 4.334 4.340 -0.000 0.000 0.281 513 L C 0.961 177.857 176.870 0.043 0.000 1.106 513 L CA -0.218 54.610 54.840 -0.019 0.000 0.856 513 L CB 0.788 42.762 42.059 -0.141 0.000 1.186 513 L HN 0.132 nan 8.230 nan 0.000 0.453 514 D N 2.977 123.393 120.400 0.027 0.000 2.133 514 D HA -0.274 4.366 4.640 -0.000 0.000 0.195 514 D C 2.284 178.595 176.300 0.020 0.000 0.997 514 D CA 1.943 55.960 54.000 0.029 0.000 0.840 514 D CB 0.246 41.062 40.800 0.027 0.000 0.947 514 D HN 0.702 nan 8.370 nan 0.000 0.452 515 R N 0.825 121.332 120.500 0.012 0.000 2.105 515 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 515 R C 1.985 178.301 176.300 0.027 0.000 1.135 515 R CA 1.545 57.652 56.100 0.011 0.000 0.967 515 R CB -1.858 28.444 30.300 0.003 0.000 0.861 515 R HN 0.320 nan 8.270 nan 0.000 0.442 516 F N 1.176 121.063 119.950 -0.106 0.000 2.074 516 F HA -0.098 4.428 4.527 -0.000 0.000 0.293 516 F C 2.784 178.529 175.800 -0.091 0.000 1.116 516 F CA 1.980 59.908 58.000 -0.120 0.000 1.212 516 F CB -0.192 38.703 39.000 -0.173 0.000 0.998 516 F HN 0.233 nan 8.300 nan 0.000 0.471 517 R N 0.674 121.168 120.500 -0.010 0.000 2.112 517 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 517 R C 1.814 178.027 176.300 -0.146 0.000 1.137 517 R CA 2.468 58.513 56.100 -0.091 0.000 0.944 517 R CB -1.111 29.192 30.300 0.005 0.000 0.857 517 R HN 0.302 nan 8.270 nan 0.000 0.435 518 D N -0.028 120.316 120.400 -0.094 0.000 2.144 518 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 518 D C 1.896 178.123 176.300 -0.123 0.000 0.984 518 D CA 1.493 55.443 54.000 -0.085 0.000 0.834 518 D CB -0.205 40.569 40.800 -0.044 0.000 0.955 518 D HN 0.300 nan 8.370 nan 0.000 0.465 519 S N 0.058 115.656 115.700 -0.170 0.000 2.356 519 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 519 S C 2.167 176.614 174.600 -0.254 0.000 1.032 519 S CA 0.665 58.745 58.200 -0.199 0.000 1.005 519 S CB -0.204 62.857 63.200 -0.230 0.000 0.867 519 S HN 0.147 nan 8.310 nan 0.000 0.449 520 I N 1.309 121.665 120.570 -0.356 0.000 2.226 520 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 520 I C 2.192 178.190 176.117 -0.200 0.000 1.100 520 I CA 1.015 62.123 61.300 -0.321 0.000 1.374 520 I CB -0.255 37.506 38.000 -0.399 0.000 1.057 520 I HN 0.317 nan 8.210 nan 0.000 0.413 521 L N -0.163 120.960 121.223 -0.165 0.000 2.046 521 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 521 L C 2.696 179.501 176.870 -0.108 0.000 1.077 521 L CA 1.263 56.033 54.840 -0.117 0.000 0.747 521 L CB -0.624 41.380 42.059 -0.090 0.000 0.896 521 L HN 0.188 nan 8.230 nan 0.000 0.432 522 R N -0.090 120.344 120.500 -0.109 0.000 2.127 522 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 522 R C 2.374 178.612 176.300 -0.104 0.000 1.134 522 R CA 1.619 57.663 56.100 -0.092 0.000 0.975 522 R CB -0.000 30.253 30.300 -0.079 0.000 0.865 522 R HN 0.269 nan 8.270 nan 0.000 0.447 523 S N 0.564 116.185 115.700 -0.132 0.000 2.371 523 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 523 S C 1.146 175.680 174.600 -0.109 0.000 1.029 523 S CA 1.268 59.391 58.200 -0.128 0.000 0.978 523 S CB -0.208 62.899 63.200 -0.155 0.000 0.833 523 S HN 0.376 nan 8.310 nan 0.000 0.466 524 D N 1.766 122.099 120.400 -0.111 0.000 2.133 524 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 524 D C 2.359 178.589 176.300 -0.116 0.000 0.997 524 D CA 1.653 55.590 54.000 -0.105 0.000 0.840 524 D CB -0.543 40.198 40.800 -0.098 0.000 0.947 524 D HN 0.604 nan 8.370 nan 0.000 0.452 525 E N 0.708 120.844 120.200 -0.107 0.000 2.097 525 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 525 E C 2.126 178.646 176.600 -0.133 0.000 1.000 525 E CA 1.880 58.215 56.400 -0.109 0.000 0.804 525 E CB -1.075 28.575 29.700 -0.084 0.000 0.740 525 E HN 0.377 nan 8.360 nan 0.000 0.454 526 A N -0.094 122.656 122.820 -0.117 0.000 1.972 526 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 526 A C 2.235 179.695 177.584 -0.206 0.000 1.169 526 A CA 1.698 53.664 52.037 -0.118 0.000 0.635 526 A CB 0.081 19.043 19.000 -0.063 0.000 0.810 526 A HN 0.681 nan 8.150 nan 0.000 0.446 527 V N -0.661 119.127 119.914 -0.210 0.000 3.121 527 V HA 0.178 4.298 4.120 -0.000 0.000 0.344 527 V C 2.263 178.165 176.094 -0.320 0.000 1.390 527 V CA 0.723 62.850 62.300 -0.288 0.000 1.177 527 V CB -0.439 31.308 31.823 -0.127 0.000 1.163 527 V HN 0.638 nan 8.190 nan 0.000 0.484 528 K N 1.734 121.952 120.400 -0.303 0.000 2.009 528 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 528 K C -0.447 175.955 176.600 -0.329 0.000 1.049 528 K CA 1.626 57.763 56.287 -0.250 0.000 0.929 528 K CB -2.056 30.327 32.500 -0.195 0.000 0.714 528 K HN 0.631 nan 8.250 nan 0.000 0.440 529 P HA 0.158 nan 4.420 nan 0.000 0.271 529 P C -0.171 176.592 177.300 -0.894 0.000 1.244 529 P CA -0.023 62.669 63.100 -0.681 0.000 0.793 529 P CB 0.180 31.345 31.700 -0.893 0.000 0.984 530 F N -2.916 116.931 119.950 -0.171 0.000 2.871 530 F HA -0.164 4.362 4.527 -0.000 0.000 0.326 530 F C 1.238 176.979 175.800 -0.099 0.000 0.675 530 F CA 0.743 58.637 58.000 -0.177 0.000 1.188 530 F CB -3.198 35.504 39.000 -0.498 0.000 1.567 530 F HN 0.645 nan 8.300 nan 0.000 0.325 531 G N 1.130 109.920 108.800 -0.016 0.000 2.306 531 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.274 531 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.274 531 G C -0.469 174.438 174.900 0.012 0.000 0.890 531 G CA 0.566 45.657 45.100 -0.016 0.000 1.298 531 G HN 0.623 nan 8.290 nan 0.000 0.445 532 L N -0.018 121.193 121.223 -0.020 0.000 2.438 532 L HA 0.760 5.100 4.340 -0.000 0.000 0.270 532 L C 0.276 177.118 176.870 -0.047 0.000 0.972 532 L CA -0.481 54.358 54.840 -0.001 0.000 0.831 532 L CB 2.087 44.185 42.059 0.064 0.000 1.273 532 L HN 0.333 nan 8.230 nan 0.000 0.405 533 K N 2.446 122.811 120.400 -0.058 0.000 2.347 533 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 533 K C 0.662 177.220 176.600 -0.070 0.000 1.052 533 K CA -0.445 55.800 56.287 -0.070 0.000 0.946 533 K CB 0.770 33.227 32.500 -0.071 0.000 1.220 533 K HN 0.468 nan 8.250 nan 0.000 0.450 534 V N 1.012 120.891 119.914 -0.058 0.000 2.324 534 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 534 V C 2.825 178.888 176.094 -0.052 0.000 1.060 534 V CA 2.801 65.076 62.300 -0.042 0.000 1.042 534 V CB -0.818 30.975 31.823 -0.050 0.000 0.650 534 V HN 0.945 nan 8.190 nan 0.000 0.450 535 S N 0.886 116.543 115.700 -0.071 0.000 2.353 535 S HA -0.321 4.149 4.470 -0.000 0.000 0.222 535 S C 2.245 176.808 174.600 -0.062 0.000 1.035 535 S CA 2.047 60.208 58.200 -0.065 0.000 1.025 535 S CB -1.041 62.117 63.200 -0.069 0.000 0.902 535 S HN 0.713 nan 8.310 nan 0.000 0.440 536 Q N 1.791 121.546 119.800 -0.074 0.000 2.152 536 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 536 Q C 2.344 178.270 176.000 -0.124 0.000 0.985 536 Q CA 1.827 57.577 55.803 -0.088 0.000 0.863 536 Q CB -1.314 27.371 28.738 -0.089 0.000 0.904 536 Q HN 0.723 nan 8.270 nan 0.000 0.422 537 L N -0.572 120.571 121.223 -0.135 0.000 2.017 537 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 537 L C 2.762 179.558 176.870 -0.123 0.000 1.073 537 L CA 1.521 56.243 54.840 -0.197 0.000 0.745 537 L CB -0.615 41.372 42.059 -0.120 0.000 0.894 537 L HN 0.405 nan 8.230 nan 0.000 0.432 538 L N -0.172 121.049 121.223 -0.002 0.000 2.027 538 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 538 L C 2.971 179.824 176.870 -0.027 0.000 1.074 538 L CA 1.124 55.988 54.840 0.041 0.000 0.745 538 L CB -0.898 41.171 42.059 0.018 0.000 0.898 538 L HN 0.279 nan 8.230 nan 0.000 0.433 539 L N -0.466 120.731 121.223 -0.044 0.000 2.353 539 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 539 L C 1.853 178.685 176.870 -0.063 0.000 1.133 539 L CA 1.333 56.148 54.840 -0.042 0.000 0.798 539 L CB -1.791 40.245 42.059 -0.039 0.000 0.922 539 L HN 0.475 nan 8.230 nan 0.000 0.445 540 S N -0.227 115.408 115.700 -0.109 0.000 2.572 540 S HA 0.240 4.710 4.470 -0.000 0.000 0.267 540 S C 0.856 175.392 174.600 -0.107 0.000 1.361 540 S CA 0.490 58.608 58.200 -0.138 0.000 1.009 540 S CB 0.297 63.351 63.200 -0.244 0.000 0.888 540 S HN 1.309 nan 8.310 nan 0.000 0.553 541 T N -3.031 111.467 114.554 -0.094 0.000 3.399 541 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 541 T C -0.740 173.927 174.700 -0.056 0.000 0.983 541 T CA -0.385 61.682 62.100 -0.055 0.000 0.967 541 T CB -0.263 68.588 68.868 -0.029 0.000 1.186 541 T HN 0.612 nan 8.240 nan 0.000 0.504 542 D N 1.633 121.976 120.400 -0.095 0.000 2.274 542 D HA 0.287 4.927 4.640 -0.000 0.000 0.239 542 D C 1.150 177.409 176.300 -0.068 0.000 1.104 542 D CA -0.481 53.474 54.000 -0.075 0.000 0.840 542 D CB 1.376 42.123 40.800 -0.089 0.000 1.100 542 D HN -0.053 nan 8.370 nan 0.000 0.477 543 E N 1.520 121.709 120.200 -0.019 0.000 2.338 543 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 543 E C 1.460 178.072 176.600 0.021 0.000 1.007 543 E CA 0.567 56.976 56.400 0.015 0.000 0.849 543 E CB -0.281 29.438 29.700 0.031 0.000 0.774 543 E HN 0.467 nan 8.360 nan 0.000 0.506 544 S N -0.605 115.094 115.700 -0.002 0.000 2.556 544 S HA 0.028 4.498 4.470 -0.000 0.000 0.216 544 S C 1.813 176.410 174.600 -0.004 0.000 0.970 544 S CA 0.645 58.854 58.200 0.014 0.000 0.912 544 S CB 0.133 63.340 63.200 0.013 0.000 0.790 544 S HN 0.122 nan 8.310 nan 0.000 0.504 545 T N 0.820 115.312 114.554 -0.104 0.000 2.699 545 T HA -0.033 4.316 4.350 -0.000 0.000 0.268 545 T C 0.688 175.286 174.700 -0.170 0.000 1.036 545 T CA 1.418 63.379 62.100 -0.232 0.000 1.147 545 T CB -0.547 67.994 68.868 -0.545 0.000 0.862 545 T HN 0.618 nan 8.240 nan 0.000 0.446 546 F N 0.537 120.544 119.950 0.095 0.000 2.660 546 F HA 0.265 4.793 4.527 0.000 0.000 0.302 546 F C 1.749 177.601 175.800 0.087 0.000 1.103 546 F CA -0.605 57.457 58.000 0.103 0.000 1.340 546 F CB 0.284 39.319 39.000 0.059 0.000 1.048 546 F HN 0.092 nan 8.300 nan 0.000 0.551 547 D N 0.049 120.562 120.400 0.188 0.000 2.224 547 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 547 D C 0.806 177.143 176.300 0.063 0.000 0.965 547 D CA 0.878 54.947 54.000 0.116 0.000 0.852 547 D CB -0.166 40.677 40.800 0.071 0.000 0.947 547 D HN 0.241 nan 8.370 nan 0.000 0.494 548 D N 0.205 120.626 120.400 0.036 0.000 2.390 548 D HA 0.025 4.664 4.640 -0.000 0.000 0.249 548 D C 1.623 177.869 176.300 -0.089 0.000 1.144 548 D CA -0.076 53.850 54.000 -0.123 0.000 0.880 548 D CB 1.301 41.826 40.800 -0.459 0.000 1.182 548 D HN 0.035 nan 8.370 nan 0.000 0.451 549 I N 3.829 124.289 120.570 -0.185 0.000 2.226 549 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 549 I C 2.493 178.373 176.117 -0.395 0.000 1.100 549 I CA 1.363 62.462 61.300 -0.335 0.000 1.374 549 I CB -0.984 36.748 38.000 -0.447 0.000 1.057 549 I HN 0.545 nan 8.210 nan 0.000 0.413 550 V N 0.166 119.912 119.914 -0.281 0.000 2.358 550 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 550 V C 2.434 178.608 176.094 0.133 0.000 1.047 550 V CA 2.317 64.543 62.300 -0.125 0.000 1.035 550 V CB -1.471 30.272 31.823 -0.132 0.000 0.658 550 V HN 0.802 nan 8.190 nan 0.000 0.452 551 H N -0.231 118.889 119.070 0.083 0.000 2.265 551 H HA -0.196 4.359 4.556 -0.000 0.000 0.295 551 H C 2.688 178.193 175.328 0.295 0.000 1.084 551 H CA 1.612 57.777 56.048 0.194 0.000 1.261 551 H CB -0.126 29.741 29.762 0.176 0.000 1.360 551 H HN 0.333 nan 8.280 nan 0.000 0.487 552 S N 0.279 116.229 115.700 0.417 0.000 2.365 552 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 552 S C 1.876 176.637 174.600 0.268 0.000 1.037 552 S CA 1.283 59.633 58.200 0.251 0.000 1.060 552 S CB -0.360 62.978 63.200 0.231 0.000 0.974 552 S HN 0.196 nan 8.310 nan 0.000 0.427 553 F N 1.492 121.471 119.950 0.049 0.000 2.043 553 F HA -0.164 4.364 4.527 0.000 0.000 0.297 553 F C 2.507 178.324 175.800 0.029 0.000 1.118 553 F CA 0.604 58.618 58.000 0.023 0.000 1.202 553 F CB -1.476 37.541 39.000 0.029 0.000 0.965 553 F HN 0.018 nan 8.300 nan 0.000 0.482 554 V N -0.752 119.328 119.914 0.277 0.000 2.295 554 V HA -0.299 3.820 4.120 -0.000 0.000 0.246 554 V C 2.397 178.541 176.094 0.082 0.000 1.049 554 V CA 2.083 64.484 62.300 0.169 0.000 1.024 554 V CB -0.990 30.947 31.823 0.190 0.000 0.648 554 V HN 0.305 nan 8.190 nan 0.000 0.447 555 S N -0.132 115.619 115.700 0.086 0.000 2.359 555 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 555 S C 2.259 176.807 174.600 -0.086 0.000 1.035 555 S CA 2.047 60.237 58.200 -0.017 0.000 1.018 555 S CB -0.864 62.286 63.200 -0.084 0.000 0.876 555 S HN 0.620 nan 8.310 nan 0.000 0.448 556 L N 1.205 122.377 121.223 -0.085 0.000 1.978 556 L HA -0.185 4.155 4.340 -0.000 0.000 0.218 556 L C 2.736 179.573 176.870 -0.055 0.000 1.075 556 L CA 2.913 57.705 54.840 -0.080 0.000 0.767 556 L CB -2.410 39.612 42.059 -0.062 0.000 0.890 556 L HN 0.471 nan 8.230 nan 0.000 0.434 557 T N -0.767 113.764 114.554 -0.040 0.000 2.746 557 T HA -0.008 4.341 4.350 -0.000 0.000 0.267 557 T C 2.387 177.038 174.700 -0.081 0.000 1.039 557 T CA 1.955 64.025 62.100 -0.049 0.000 1.142 557 T CB -0.621 68.230 68.868 -0.028 0.000 0.866 557 T HN 0.931 nan 8.240 nan 0.000 0.444 558 A N 1.334 124.105 122.820 -0.083 0.000 1.892 558 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 558 A C 2.296 179.795 177.584 -0.142 0.000 1.188 558 A CA 1.473 53.430 52.037 -0.134 0.000 0.631 558 A CB -0.848 18.077 19.000 -0.124 0.000 0.822 558 A HN 0.535 nan 8.150 nan 0.000 0.447 559 I N -0.690 119.832 120.570 -0.080 0.000 2.226 559 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 559 I C 2.808 178.955 176.117 0.050 0.000 1.100 559 I CA 1.547 62.858 61.300 0.017 0.000 1.374 559 I CB -0.552 37.475 38.000 0.044 0.000 1.057 559 I HN 0.473 nan 8.210 nan 0.000 0.413 560 Q N 0.615 120.415 119.800 0.000 0.000 2.096 560 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 560 Q C 2.335 178.337 176.000 0.004 0.000 0.982 560 Q CA 1.585 57.393 55.803 0.009 0.000 0.850 560 Q CB -0.167 28.569 28.738 -0.003 0.000 0.901 560 Q HN 0.521 nan 8.270 nan 0.000 0.422 561 I N 0.424 120.948 120.570 -0.077 0.000 2.179 561 I HA -0.226 3.943 4.170 -0.000 0.000 0.242 561 I C 2.378 178.475 176.117 -0.034 0.000 1.088 561 I CA 1.298 62.508 61.300 -0.149 0.000 1.357 561 I CB -0.696 37.026 38.000 -0.464 0.000 1.051 561 I HN 0.266 nan 8.210 nan 0.000 0.409 562 G N 1.037 109.796 108.800 -0.069 0.000 2.514 562 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 562 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 562 G C 1.678 176.703 174.900 0.209 0.000 1.198 562 G CA 0.848 45.949 45.100 0.002 0.000 0.780 562 G HN 0.282 nan 8.290 nan 0.000 0.565 563 L N -0.186 121.156 121.223 0.198 0.000 2.013 563 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 563 L C 2.896 179.801 176.870 0.058 0.000 1.073 563 L CA 1.003 55.888 54.840 0.076 0.000 0.753 563 L CB -0.496 41.589 42.059 0.043 0.000 0.890 563 L HN 0.175 nan 8.230 nan 0.000 0.432 564 I N -0.041 120.569 120.570 0.068 0.000 2.208 564 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 564 I C 2.160 178.357 176.117 0.133 0.000 1.097 564 I CA 1.489 62.845 61.300 0.093 0.000 1.363 564 I CB -0.433 37.701 38.000 0.223 0.000 1.051 564 I HN 0.250 nan 8.210 nan 0.000 0.413 565 D N 0.294 120.788 120.400 0.156 0.000 2.117 565 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 565 D C 2.386 178.741 176.300 0.093 0.000 0.987 565 D CA 1.212 55.291 54.000 0.131 0.000 0.829 565 D CB -0.387 40.478 40.800 0.109 0.000 0.961 565 D HN 0.275 nan 8.370 nan 0.000 0.460 566 L N 0.408 121.685 121.223 0.090 0.000 1.990 566 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 566 L C 2.655 179.593 176.870 0.113 0.000 1.072 566 L CA 0.948 55.836 54.840 0.080 0.000 0.755 566 L CB -0.518 41.561 42.059 0.034 0.000 0.889 566 L HN 0.061 nan 8.230 nan 0.000 0.432 567 L N -0.953 120.343 121.223 0.121 0.000 2.046 567 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 567 L C 2.678 179.614 176.870 0.110 0.000 1.077 567 L CA 1.276 56.178 54.840 0.104 0.000 0.747 567 L CB -0.569 41.509 42.059 0.031 0.000 0.896 567 L HN 0.222 nan 8.230 nan 0.000 0.432 568 S N -0.410 115.354 115.700 0.107 0.000 2.423 568 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 568 S C 2.103 176.732 174.600 0.049 0.000 1.014 568 S CA 1.326 59.574 58.200 0.079 0.000 0.965 568 S CB -0.551 62.681 63.200 0.055 0.000 0.785 568 S HN 0.712 nan 8.310 nan 0.000 0.495 569 C N 0.882 120.211 119.300 0.048 0.000 2.456 569 C HA 0.217 4.677 4.460 -0.000 0.000 0.279 569 C C 2.010 177.016 174.990 0.026 0.000 1.427 569 C CA -0.028 59.009 59.018 0.031 0.000 1.778 569 C CB -1.385 26.369 27.740 0.024 0.000 1.842 569 C HN 0.469 nan 8.230 nan 0.000 0.531 570 M N 1.057 120.677 119.600 0.034 0.000 2.494 570 M HA 0.230 4.710 4.480 -0.000 0.000 0.232 570 M C 1.496 177.812 176.300 0.028 0.000 1.137 570 M CA 0.937 56.254 55.300 0.027 0.000 1.012 570 M CB -0.086 32.528 32.600 0.025 0.000 1.567 570 M HN 0.627 nan 8.290 nan 0.000 0.486 571 G N 1.887 110.705 108.800 0.029 0.000 2.225 571 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 571 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 571 G C -0.274 174.640 174.900 0.024 0.000 1.060 571 G CA -0.302 44.810 45.100 0.019 0.000 0.833 571 G HN 0.436 nan 8.290 nan 0.000 0.498 572 L N 0.405 121.662 121.223 0.056 0.000 2.268 572 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 572 L C 1.087 177.982 176.870 0.042 0.000 1.064 572 L CA -0.295 54.593 54.840 0.080 0.000 0.824 572 L CB 0.768 42.934 42.059 0.178 0.000 1.202 572 L HN 0.405 nan 8.230 nan 0.000 0.433 573 R N 5.390 125.853 120.500 -0.062 0.000 2.207 573 R HA 0.578 4.917 4.340 -0.000 0.000 0.334 573 R C -2.692 173.412 176.300 -0.327 0.000 1.013 573 R CA -1.682 54.315 56.100 -0.170 0.000 0.858 573 R CB -0.278 29.938 30.300 -0.140 0.000 1.094 573 R HN 0.376 nan 8.270 nan 0.000 0.457 574 P HA 0.191 nan 4.420 nan 0.000 0.275 574 P C -0.769 176.171 177.300 -0.599 0.000 1.227 574 P CA -0.310 62.265 63.100 -0.874 0.000 0.781 574 P CB 1.280 32.059 31.700 -1.535 0.000 0.906 575 D N 0.923 120.983 120.400 -0.567 0.000 2.289 575 D HA 0.089 4.728 4.640 -0.000 0.000 0.207 575 D C 1.078 176.891 176.300 -0.812 0.000 0.966 575 D CA 0.991 54.683 54.000 -0.512 0.000 0.868 575 D CB 0.319 40.925 40.800 -0.324 0.000 0.943 575 D HN 0.556 nan 8.370 nan 0.000 0.514 576 G N 0.211 108.195 108.800 -1.360 0.000 2.719 576 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 576 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 576 G C -1.263 172.986 174.900 -1.086 0.000 1.411 576 G CA -0.555 43.438 45.100 -1.845 0.000 0.991 576 G HN -0.023 nan 8.290 nan 0.000 0.509 577 I N 0.951 121.202 120.570 -0.531 0.000 2.533 577 I HA 0.562 4.731 4.170 -0.000 0.000 0.290 577 I C -0.770 175.420 176.117 0.122 0.000 1.056 577 I CA -1.127 60.080 61.300 -0.155 0.000 1.057 577 I CB 2.522 40.358 38.000 -0.273 0.000 1.240 577 I HN 0.187 nan 8.210 nan 0.000 0.423 578 V N 4.063 124.116 119.914 0.231 0.000 2.733 578 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 578 V C 0.072 176.345 176.094 0.298 0.000 1.084 578 V CA -0.449 62.033 62.300 0.303 0.000 0.905 578 V CB 1.939 33.929 31.823 0.278 0.000 1.010 578 V HN 0.918 nan 8.190 nan 0.000 0.424 579 G N 1.211 110.231 108.800 0.366 0.000 2.630 579 G HA2 0.642 4.601 3.960 -0.000 0.000 0.296 579 G HA3 0.642 4.601 3.960 -0.000 0.000 0.296 579 G C -1.659 173.528 174.900 0.478 0.000 1.285 579 G CA -0.444 44.881 45.100 0.374 0.000 0.958 579 G HN 0.723 nan 8.290 nan 0.000 0.479 580 H N 0.277 119.511 119.070 0.273 0.000 2.727 580 H HA 0.441 4.996 4.556 -0.001 0.000 0.330 580 H C 1.092 176.469 175.328 0.082 0.000 0.986 580 H CA 0.326 56.471 56.048 0.162 0.000 1.251 580 H CB 1.581 31.309 29.762 -0.057 0.000 1.493 580 H HN 1.049 nan 8.280 nan 0.000 0.515 581 S N 3.978 119.602 115.700 -0.127 0.000 4.149 581 S HA -0.400 4.070 4.470 -0.000 0.000 0.539 581 S C 1.565 176.219 174.600 0.091 0.000 1.811 581 S CA 1.581 59.806 58.200 0.043 0.000 4.174 581 S CB -1.165 62.182 63.200 0.245 0.000 0.756 581 S HN 0.522 nan 8.310 nan 0.000 0.470 582 L N 3.412 124.635 121.223 0.001 0.000 2.081 582 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 582 L C 2.868 179.744 176.870 0.010 0.000 1.080 582 L CA 2.882 57.663 54.840 -0.097 0.000 0.754 582 L CB -1.646 40.213 42.059 -0.334 0.000 0.893 582 L HN 0.893 nan 8.230 nan 0.000 0.433 583 G N -1.131 107.709 108.800 0.066 0.000 2.545 583 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 583 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 583 G C 1.424 176.399 174.900 0.125 0.000 1.126 583 G CA 0.958 46.120 45.100 0.103 0.000 0.754 583 G HN 0.576 nan 8.290 nan 0.000 0.583 584 E N -0.069 120.257 120.200 0.209 0.000 2.331 584 E HA -0.075 4.274 4.350 -0.000 0.000 0.199 584 E C 2.615 179.377 176.600 0.269 0.000 1.008 584 E CA 0.665 57.274 56.400 0.348 0.000 0.843 584 E CB -0.029 29.993 29.700 0.537 0.000 0.761 584 E HN 0.446 nan 8.360 nan 0.000 0.507 585 V N 1.315 121.328 119.914 0.165 0.000 2.244 585 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 585 V C 2.450 178.563 176.094 0.031 0.000 1.042 585 V CA 1.813 64.186 62.300 0.122 0.000 1.006 585 V CB -0.930 30.945 31.823 0.087 0.000 0.641 585 V HN 0.282 nan 8.190 nan 0.000 0.446 586 A N -0.652 122.173 122.820 0.008 0.000 1.948 586 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 586 A C 2.369 179.906 177.584 -0.078 0.000 1.177 586 A CA 2.492 54.532 52.037 0.003 0.000 0.636 586 A CB -1.316 17.691 19.000 0.011 0.000 0.815 586 A HN 0.619 nan 8.150 nan 0.000 0.449 587 C N -1.166 117.987 119.300 -0.244 0.000 2.413 587 C HA -0.055 4.405 4.460 -0.000 0.000 0.276 587 C C 3.023 177.395 174.990 -1.029 0.000 1.236 587 C CA 0.699 59.308 59.018 -0.681 0.000 1.735 587 C CB -1.750 25.402 27.740 -0.979 0.000 2.031 587 C HN 0.731 nan 8.230 nan 0.000 0.474 588 G N -1.148 107.108 108.800 -0.906 0.000 2.476 588 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 588 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 588 G C 1.398 176.200 174.900 -0.163 0.000 1.164 588 G CA 1.330 46.151 45.100 -0.464 0.000 0.768 588 G HN 0.560 nan 8.290 nan 0.000 0.560 589 Y N 2.038 122.228 120.300 -0.183 0.000 2.097 589 Y HA -0.073 4.476 4.550 -0.000 0.000 0.282 589 Y C 2.988 178.819 175.900 -0.113 0.000 1.152 589 Y CA 1.502 59.541 58.100 -0.103 0.000 1.136 589 Y CB -0.642 37.778 38.460 -0.066 0.000 0.975 589 Y HN 0.256 nan 8.280 nan 0.000 0.498 590 A N -0.571 122.166 122.820 -0.138 0.000 1.933 590 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 590 A C 1.914 179.348 177.584 -0.251 0.000 1.175 590 A CA 1.961 53.895 52.037 -0.172 0.000 0.628 590 A CB -0.836 18.151 19.000 -0.022 0.000 0.814 590 A HN 0.513 nan 8.150 nan 0.000 0.444 591 D N -1.025 119.195 120.400 -0.299 0.000 2.363 591 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 591 D C 1.236 177.450 176.300 -0.143 0.000 1.020 591 D CA 1.012 54.890 54.000 -0.202 0.000 0.892 591 D CB -0.351 40.391 40.800 -0.098 0.000 0.900 591 D HN 0.558 nan 8.370 nan 0.000 0.531 592 G N -0.190 108.496 108.800 -0.190 0.000 2.246 592 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 592 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 592 G C 1.169 176.036 174.900 -0.055 0.000 1.055 592 G CA 0.448 45.455 45.100 -0.155 0.000 0.851 592 G HN 0.416 nan 8.290 nan 0.000 0.500 593 C N -0.940 118.356 119.300 -0.007 0.000 2.520 593 C HA 0.465 4.925 4.460 -0.000 0.000 0.291 593 C C 1.477 176.514 174.990 0.078 0.000 1.364 593 C CA 0.487 59.543 59.018 0.063 0.000 1.781 593 C CB -0.648 27.194 27.740 0.171 0.000 2.171 593 C HN 0.547 nan 8.230 nan 0.000 0.516 594 L N 1.757 123.041 121.223 0.103 0.000 2.334 594 L HA 0.437 4.776 4.340 -0.000 0.000 0.275 594 L C 0.513 177.505 176.870 0.202 0.000 1.036 594 L CA 0.046 54.974 54.840 0.146 0.000 0.807 594 L CB 1.072 43.230 42.059 0.166 0.000 1.231 594 L HN 0.271 nan 8.230 nan 0.000 0.438 595 S N 0.435 116.247 115.700 0.187 0.000 2.681 595 S HA 0.132 4.601 4.470 -0.000 0.000 0.270 595 S C 0.671 175.410 174.600 0.231 0.000 1.209 595 S CA -0.446 57.891 58.200 0.229 0.000 0.988 595 S CB 1.466 64.746 63.200 0.134 0.000 1.006 595 S HN 0.756 nan 8.310 nan 0.000 0.558 596 Q N 0.229 120.139 119.800 0.185 0.000 2.050 596 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 596 Q C 2.088 178.054 176.000 -0.057 0.000 0.980 596 Q CA 1.844 57.575 55.803 -0.121 0.000 0.840 596 Q CB -0.317 28.336 28.738 -0.141 0.000 0.898 596 Q HN 0.903 nan 8.270 nan 0.000 0.424 597 E N 0.144 120.349 120.200 0.009 0.000 2.023 597 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 597 E C 1.845 178.483 176.600 0.063 0.000 1.003 597 E CA 1.651 58.065 56.400 0.023 0.000 0.809 597 E CB -0.028 29.693 29.700 0.035 0.000 0.755 597 E HN 0.447 nan 8.360 nan 0.000 0.449 598 E N 0.077 120.332 120.200 0.092 0.000 2.033 598 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 598 E C 2.069 178.746 176.600 0.129 0.000 1.011 598 E CA 1.195 57.672 56.400 0.128 0.000 0.815 598 E CB -0.240 29.538 29.700 0.130 0.000 0.755 598 E HN 0.357 nan 8.360 nan 0.000 0.451 599 A N 0.849 123.724 122.820 0.092 0.000 1.908 599 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 599 A C 2.511 180.126 177.584 0.052 0.000 1.181 599 A CA 1.411 53.489 52.037 0.069 0.000 0.627 599 A CB -0.713 18.290 19.000 0.004 0.000 0.818 599 A HN 0.139 nan 8.150 nan 0.000 0.445 600 V N -0.039 119.884 119.914 0.015 0.000 2.343 600 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 600 V C 2.550 178.706 176.094 0.104 0.000 1.051 600 V CA 1.958 64.271 62.300 0.023 0.000 1.036 600 V CB -0.699 31.112 31.823 -0.021 0.000 0.654 600 V HN 0.574 nan 8.190 nan 0.000 0.451 601 L N 0.032 121.340 121.223 0.142 0.000 2.093 601 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 601 L C 2.754 179.800 176.870 0.294 0.000 1.085 601 L CA 1.362 56.331 54.840 0.214 0.000 0.755 601 L CB -0.877 41.361 42.059 0.298 0.000 0.904 601 L HN 0.338 nan 8.230 nan 0.000 0.435 602 A N 0.433 123.420 122.820 0.278 0.000 1.917 602 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 602 A C 2.561 180.292 177.584 0.244 0.000 1.182 602 A CA 2.143 54.347 52.037 0.279 0.000 0.633 602 A CB -0.822 18.306 19.000 0.214 0.000 0.819 602 A HN 0.422 nan 8.150 nan 0.000 0.448 603 A N -1.498 121.437 122.820 0.191 0.000 1.877 603 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 603 A C 2.156 179.895 177.584 0.259 0.000 1.186 603 A CA 1.803 53.958 52.037 0.196 0.000 0.620 603 A CB -0.886 18.200 19.000 0.144 0.000 0.822 603 A HN 0.805 nan 8.150 nan 0.000 0.443 604 Y N -1.025 119.302 120.300 0.045 0.000 2.070 604 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 604 Y C 2.205 178.029 175.900 -0.126 0.000 1.148 604 Y CA 1.928 59.954 58.100 -0.123 0.000 1.125 604 Y CB -0.734 37.513 38.460 -0.355 0.000 0.975 604 Y HN 0.448 nan 8.280 nan 0.000 0.492 605 W N 0.390 121.632 121.300 -0.097 0.000 2.379 605 W HA -0.128 4.532 4.660 -0.001 0.000 0.307 605 W C 2.836 179.291 176.519 -0.107 0.000 1.200 605 W CA 1.422 58.634 57.345 -0.221 0.000 1.297 605 W CB -0.538 28.910 29.460 -0.019 0.000 1.140 605 W HN -0.083 nan 8.180 nan 0.000 0.507 606 R N 0.552 121.227 120.500 0.291 0.000 2.134 606 R HA -0.215 4.124 4.340 -0.000 0.000 0.248 606 R C 2.320 178.781 176.300 0.268 0.000 1.143 606 R CA 2.265 58.549 56.100 0.307 0.000 0.957 606 R CB -1.072 29.444 30.300 0.359 0.000 0.867 606 R HN 0.296 nan 8.270 nan 0.000 0.441 607 G N -0.588 108.321 108.800 0.182 0.000 2.402 607 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 607 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 607 G C 1.329 176.081 174.900 -0.247 0.000 1.162 607 G CA 0.714 45.685 45.100 -0.215 0.000 0.777 607 G HN 0.340 nan 8.290 nan 0.000 0.539 608 Q N -0.274 119.335 119.800 -0.318 0.000 2.049 608 Q HA -0.049 4.290 4.340 -0.000 0.000 0.198 608 Q C 2.629 178.563 176.000 -0.111 0.000 0.971 608 Q CA 1.509 57.113 55.803 -0.332 0.000 0.833 608 Q CB -0.730 27.607 28.738 -0.668 0.000 0.896 608 Q HN 0.426 nan 8.270 nan 0.000 0.434 609 C N -0.153 119.145 119.300 -0.003 0.000 2.401 609 C HA -0.165 4.294 4.460 -0.000 0.000 0.276 609 C C 2.447 177.440 174.990 0.006 0.000 1.233 609 C CA 0.740 59.778 59.018 0.032 0.000 1.753 609 C CB -1.162 26.620 27.740 0.070 0.000 2.029 609 C HN 0.540 nan 8.230 nan 0.000 0.478 610 I N 1.429 121.999 120.570 -0.000 0.000 2.090 610 I HA -0.192 3.978 4.170 -0.000 0.000 0.236 610 I C 2.914 178.998 176.117 -0.055 0.000 1.064 610 I CA 2.339 63.630 61.300 -0.014 0.000 1.324 610 I CB -0.787 37.205 38.000 -0.014 0.000 1.044 610 I HN 0.357 nan 8.210 nan 0.000 0.399 611 K N 0.883 121.223 120.400 -0.100 0.000 2.052 611 K HA -0.293 4.026 4.320 -0.000 0.000 0.215 611 K C 1.834 178.395 176.600 -0.065 0.000 1.053 611 K CA 2.331 58.557 56.287 -0.102 0.000 0.934 611 K CB -1.528 30.888 32.500 -0.140 0.000 0.717 611 K HN 0.577 nan 8.250 nan 0.000 0.450 612 E N -0.263 119.906 120.200 -0.051 0.000 2.118 612 E HA -0.127 4.222 4.350 -0.000 0.000 0.195 612 E C 2.496 179.084 176.600 -0.021 0.000 0.992 612 E CA 0.899 57.282 56.400 -0.027 0.000 0.804 612 E CB -0.357 29.336 29.700 -0.010 0.000 0.741 612 E HN 0.634 nan 8.360 nan 0.000 0.458 613 A N 0.931 123.740 122.820 -0.019 0.000 1.917 613 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 613 A C 1.420 178.994 177.584 -0.015 0.000 1.182 613 A CA 2.294 54.324 52.037 -0.013 0.000 0.633 613 A CB -1.621 17.376 19.000 -0.006 0.000 0.819 613 A HN 0.703 nan 8.150 nan 0.000 0.448 614 H N -3.114 115.943 119.070 -0.021 0.000 2.702 614 H HA 0.205 4.761 4.556 -0.000 0.000 0.328 614 H C 0.328 175.650 175.328 -0.010 0.000 1.111 614 H CA 0.722 56.758 56.048 -0.019 0.000 1.109 614 H CB -2.800 26.951 29.762 -0.017 0.000 1.606 614 H HN 1.997 nan 8.280 nan 0.000 0.399 615 L N 1.051 122.272 121.223 -0.003 0.000 2.468 615 L HA 0.865 5.205 4.340 -0.000 0.000 0.254 615 L C -0.134 176.762 176.870 0.045 0.000 1.171 615 L CA -1.031 53.825 54.840 0.028 0.000 0.809 615 L CB -0.449 41.650 42.059 0.066 0.000 1.155 615 L HN 0.759 nan 8.230 nan 0.000 0.473 616 P HA 0.296 nan 4.420 nan 0.000 0.272 616 P C -2.569 174.779 177.300 0.079 0.000 1.248 616 P CA -0.967 62.197 63.100 0.107 0.000 0.799 616 P CB -0.636 31.175 31.700 0.185 0.000 0.997 617 P HA 0.197 nan 4.420 nan 0.000 0.276 617 P C -0.005 177.194 177.300 -0.170 0.000 1.264 617 P CA 0.207 63.261 63.100 -0.077 0.000 0.769 617 P CB 0.647 32.286 31.700 -0.101 0.000 0.840 618 G N 1.996 110.638 108.800 -0.263 0.000 2.753 618 G HA2 0.779 4.738 3.960 -0.000 0.000 0.285 618 G HA3 0.779 4.738 3.960 -0.000 0.000 0.285 618 G C -1.290 173.465 174.900 -0.242 0.000 1.344 618 G CA -0.661 44.173 45.100 -0.444 0.000 1.050 618 G HN 0.718 nan 8.290 nan 0.000 0.532 619 A N -1.236 121.449 122.820 -0.225 0.000 2.583 619 A HA 0.711 5.031 4.320 -0.000 0.000 0.292 619 A C -0.947 176.618 177.584 -0.032 0.000 1.045 619 A CA -0.558 51.453 52.037 -0.044 0.000 0.672 619 A CB 0.964 20.030 19.000 0.109 0.000 1.283 619 A HN 0.695 nan 8.150 nan 0.000 0.419 620 M N -0.005 119.620 119.600 0.041 0.000 2.631 620 M HA 0.800 5.280 4.480 -0.000 0.000 0.288 620 M C -0.475 175.865 176.300 0.066 0.000 1.260 620 M CA -0.539 54.803 55.300 0.069 0.000 0.842 620 M CB 2.660 35.335 32.600 0.125 0.000 1.743 620 M HN 1.567 nan 8.290 nan 0.000 0.461 621 A N 1.057 123.912 122.820 0.058 0.000 2.513 621 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 621 A C -1.200 176.379 177.584 -0.007 0.000 1.052 621 A CA -0.688 51.352 52.037 0.005 0.000 0.714 621 A CB 1.112 20.084 19.000 -0.046 0.000 1.279 621 A HN 0.961 nan 8.150 nan 0.000 0.397 622 A N 1.337 124.150 122.820 -0.012 0.000 2.401 622 A HA 0.637 4.957 4.320 -0.000 0.000 0.259 622 A C -0.219 177.201 177.584 -0.274 0.000 1.103 622 A CA -0.073 51.969 52.037 0.009 0.000 0.789 622 A CB 0.195 19.300 19.000 0.175 0.000 1.035 622 A HN 1.585 nan 8.150 nan 0.000 0.491 623 V N 1.673 121.488 119.914 -0.166 0.000 2.808 623 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 623 V C 0.910 177.001 176.094 -0.005 0.000 1.099 623 V CA 0.001 62.112 62.300 -0.315 0.000 0.920 623 V CB 2.210 33.918 31.823 -0.192 0.000 1.014 623 V HN 1.160 nan 8.190 nan 0.000 0.425 624 G N 2.580 111.434 108.800 0.090 0.000 3.474 624 G HA2 0.513 4.473 3.960 -0.000 0.000 0.269 624 G HA3 0.513 4.473 3.960 -0.000 0.000 0.269 624 G C -0.061 174.925 174.900 0.143 0.000 1.339 624 G CA 0.792 46.049 45.100 0.261 0.000 1.258 624 G HN 0.963 nan 8.290 nan 0.000 0.560 625 L N 0.012 121.295 121.223 0.100 0.000 2.365 625 L HA 0.913 5.253 4.340 -0.000 0.000 0.267 625 L C 0.967 177.907 176.870 0.116 0.000 1.033 625 L CA -0.539 54.355 54.840 0.092 0.000 0.802 625 L CB 0.892 42.992 42.059 0.069 0.000 1.267 625 L HN 0.440 nan 8.230 nan 0.000 0.457 626 S N -0.920 114.846 115.700 0.109 0.000 2.614 626 S HA 0.131 4.600 4.470 -0.000 0.000 0.265 626 S C 1.055 175.743 174.600 0.147 0.000 1.303 626 S CA 0.274 58.552 58.200 0.131 0.000 1.000 626 S CB 0.215 63.486 63.200 0.117 0.000 0.935 626 S HN 1.013 nan 8.310 nan 0.000 0.551 627 W N 1.455 122.665 121.300 -0.151 0.000 2.318 627 W HA -0.217 4.443 4.660 -0.000 0.000 0.313 627 W C 2.500 178.967 176.519 -0.087 0.000 1.221 627 W CA 2.296 59.508 57.345 -0.222 0.000 1.266 627 W CB -0.777 28.379 29.460 -0.507 0.000 1.150 627 W HN 1.024 nan 8.180 nan 0.000 0.496 628 E N 0.754 120.993 120.200 0.065 0.000 2.047 628 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 628 E C 1.580 178.163 176.600 -0.029 0.000 0.987 628 E CA 1.764 58.155 56.400 -0.014 0.000 0.799 628 E CB -1.179 28.549 29.700 0.047 0.000 0.752 628 E HN 0.573 nan 8.360 nan 0.000 0.449 629 E N -0.453 119.758 120.200 0.018 0.000 2.085 629 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 629 E C 2.337 178.945 176.600 0.014 0.000 0.994 629 E CA 1.344 57.759 56.400 0.025 0.000 0.801 629 E CB -0.479 29.252 29.700 0.052 0.000 0.743 629 E HN 0.652 nan 8.360 nan 0.000 0.453 630 C N 0.736 120.034 119.300 -0.003 0.000 2.436 630 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 630 C C 2.989 177.923 174.990 -0.094 0.000 1.241 630 C CA 1.585 60.594 59.018 -0.015 0.000 1.721 630 C CB -1.109 26.609 27.740 -0.038 0.000 2.043 630 C HN 0.590 nan 8.230 nan 0.000 0.472 631 K N 0.276 120.556 120.400 -0.200 0.000 2.059 631 K HA -0.235 4.084 4.320 -0.000 0.000 0.212 631 K C 2.116 178.643 176.600 -0.122 0.000 1.050 631 K CA 3.011 59.172 56.287 -0.211 0.000 0.927 631 K CB -1.500 30.847 32.500 -0.254 0.000 0.714 631 K HN 0.721 nan 8.250 nan 0.000 0.447 632 Q N -0.794 118.958 119.800 -0.080 0.000 2.016 632 Q HA -0.003 4.336 4.340 -0.000 0.000 0.200 632 Q C 2.530 178.502 176.000 -0.046 0.000 0.978 632 Q CA 2.618 58.390 55.803 -0.052 0.000 0.833 632 Q CB -1.128 27.595 28.738 -0.025 0.000 0.895 632 Q HN 0.930 nan 8.270 nan 0.000 0.427 633 R N -0.730 119.765 120.500 -0.007 0.000 2.328 633 R HA 0.337 4.677 4.340 -0.000 0.000 0.200 633 R C 0.986 177.230 176.300 -0.092 0.000 0.983 633 R CA 0.417 56.534 56.100 0.029 0.000 1.062 633 R CB -1.682 28.703 30.300 0.141 0.000 0.956 633 R HN 0.657 nan 8.270 nan 0.000 0.479 634 C N 2.480 121.666 119.300 -0.189 0.000 2.627 634 C HA 0.351 4.811 4.460 -0.000 0.000 0.404 634 C C -1.783 172.912 174.990 -0.491 0.000 1.340 634 C CA -1.510 57.259 59.018 -0.414 0.000 1.758 634 C CB 1.024 28.638 27.740 -0.210 0.000 2.501 634 C HN 0.563 nan 8.230 nan 0.000 0.588 635 P HA 0.245 nan 4.420 nan 0.000 0.271 635 P C -2.670 174.488 177.300 -0.236 0.000 1.233 635 P CA -1.235 61.602 63.100 -0.438 0.000 0.789 635 P CB -0.403 31.024 31.700 -0.455 0.000 0.951 636 P HA 0.180 nan 4.420 nan 0.000 0.271 636 P C 0.933 178.229 177.300 -0.006 0.000 1.216 636 P CA 0.767 63.824 63.100 -0.070 0.000 0.771 636 P CB 0.161 31.825 31.700 -0.060 0.000 0.864 637 G N 1.354 110.188 108.800 0.057 0.000 2.217 637 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 637 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 637 G C -0.115 174.957 174.900 0.287 0.000 0.990 637 G CA 0.012 45.261 45.100 0.249 0.000 0.627 637 G HN 0.539 nan 8.290 nan 0.000 0.522 638 V N 0.905 120.881 119.914 0.104 0.000 2.370 638 V HA 0.771 4.891 4.120 -0.000 0.000 0.283 638 V C 0.237 176.354 176.094 0.038 0.000 1.023 638 V CA -0.706 61.630 62.300 0.060 0.000 0.857 638 V CB 1.627 33.457 31.823 0.013 0.000 0.985 638 V HN 0.327 nan 8.190 nan 0.000 0.443 639 V N 6.767 126.720 119.914 0.064 0.000 2.960 639 V HA 0.626 4.746 4.120 -0.000 0.000 0.315 639 V C -2.428 173.670 176.094 0.006 0.000 1.087 639 V CA -2.506 59.814 62.300 0.033 0.000 0.982 639 V CB 3.362 35.246 31.823 0.102 0.000 1.039 639 V HN 0.758 nan 8.190 nan 0.000 0.437 640 P HA 0.320 nan 4.420 nan 0.000 0.271 640 P C -0.349 176.978 177.300 0.045 0.000 1.220 640 P CA 0.132 63.142 63.100 -0.149 0.000 0.768 640 P CB 1.321 32.593 31.700 -0.713 0.000 0.848 641 A N 2.208 125.187 122.820 0.264 0.000 1.997 641 A HA 0.219 4.539 4.320 -0.000 0.000 0.198 641 A C 0.144 177.975 177.584 0.411 0.000 1.449 641 A CA 0.639 52.877 52.037 0.334 0.000 0.908 641 A CB -0.058 19.116 19.000 0.292 0.000 0.984 641 A HN 0.548 nan 8.150 nan 0.000 0.487 642 C N 0.024 119.582 119.300 0.430 0.000 2.364 642 C HA 0.519 4.979 4.460 -0.000 0.000 0.324 642 C C -0.085 175.055 174.990 0.250 0.000 1.234 642 C CA -0.551 58.634 59.018 0.277 0.000 1.417 642 C CB -0.291 27.593 27.740 0.240 0.000 2.101 642 C HN 0.619 nan 8.230 nan 0.000 0.466 643 H N 3.326 122.217 119.070 -0.299 0.000 2.882 643 H HA 0.151 4.707 4.556 -0.001 0.000 0.258 643 H C 0.923 176.178 175.328 -0.121 0.000 1.579 643 H CA -0.255 55.430 56.048 -0.605 0.000 1.340 643 H CB 0.303 29.232 29.762 -1.388 0.000 1.645 643 H HN 0.653 nan 8.280 nan 0.000 0.541 644 N N 1.326 120.167 118.700 0.236 0.000 2.109 644 N HA -0.106 4.633 4.740 -0.000 0.000 0.188 644 N C 0.770 176.435 175.510 0.258 0.000 1.034 644 N CA 1.082 54.269 53.050 0.229 0.000 0.846 644 N CB 0.201 38.766 38.487 0.131 0.000 1.010 644 N HN 0.546 nan 8.380 nan 0.000 0.425 645 S N -1.409 114.433 115.700 0.237 0.000 2.811 645 S HA 0.599 5.069 4.470 -0.000 0.000 0.311 645 S C 0.911 175.655 174.600 0.240 0.000 1.152 645 S CA 0.029 58.330 58.200 0.169 0.000 0.864 645 S CB 1.411 64.691 63.200 0.133 0.000 1.226 645 S HN 0.189 nan 8.310 nan 0.000 0.541 646 K N -0.243 120.258 120.400 0.167 0.000 2.148 646 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 646 K C 0.962 177.674 176.600 0.186 0.000 1.050 646 K CA 1.920 58.329 56.287 0.204 0.000 0.942 646 K CB -0.926 31.640 32.500 0.109 0.000 0.724 646 K HN 0.690 nan 8.250 nan 0.000 0.446 647 D N -0.322 120.170 120.400 0.154 0.000 2.720 647 D HA 0.208 4.848 4.640 -0.000 0.000 0.285 647 D C -1.192 175.207 176.300 0.165 0.000 1.359 647 D CA 0.147 54.233 54.000 0.143 0.000 0.818 647 D CB 0.623 41.490 40.800 0.112 0.000 1.108 647 D HN 0.248 nan 8.370 nan 0.000 0.474 648 T N -0.379 114.288 114.554 0.188 0.000 3.071 648 T HA 0.478 4.828 4.350 -0.000 0.000 0.311 648 T C -0.930 173.903 174.700 0.222 0.000 1.042 648 T CA -0.452 61.772 62.100 0.207 0.000 1.028 648 T CB 2.258 71.252 68.868 0.211 0.000 1.068 648 T HN -0.271 nan 8.240 nan 0.000 0.451 649 V N 2.736 122.781 119.914 0.218 0.000 2.760 649 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 649 V C -0.050 176.176 176.094 0.220 0.000 1.077 649 V CA -0.870 61.594 62.300 0.274 0.000 0.910 649 V CB 2.487 34.520 31.823 0.349 0.000 1.008 649 V HN 0.943 nan 8.190 nan 0.000 0.424 650 T N 5.930 120.634 114.554 0.250 0.000 2.743 650 T HA 0.580 4.930 4.350 -0.000 0.000 0.293 650 T C 0.063 174.888 174.700 0.207 0.000 0.945 650 T CA 0.003 62.223 62.100 0.199 0.000 1.030 650 T CB 0.367 69.362 68.868 0.213 0.000 0.912 650 T HN 0.597 nan 8.240 nan 0.000 0.483 651 I N 0.250 120.906 120.570 0.143 0.000 2.934 651 I HA 0.851 5.021 4.170 -0.000 0.000 0.315 651 I C 0.192 176.377 176.117 0.112 0.000 0.997 651 I CA -0.693 60.686 61.300 0.130 0.000 1.184 651 I CB 1.538 39.625 38.000 0.144 0.000 1.400 651 I HN 0.528 nan 8.210 nan 0.000 0.549 652 S N 1.446 117.193 115.700 0.078 0.000 2.592 652 S HA 0.792 5.262 4.470 -0.000 0.000 0.275 652 S C -0.680 173.872 174.600 -0.080 0.000 1.169 652 S CA 0.179 58.385 58.200 0.010 0.000 0.958 652 S CB 0.883 64.112 63.200 0.047 0.000 1.095 652 S HN 1.466 nan 8.310 nan 0.000 0.471 653 G N 3.607 112.291 108.800 -0.194 0.000 2.427 653 G HA2 0.589 4.549 3.960 -0.000 0.000 0.306 653 G HA3 0.589 4.549 3.960 -0.000 0.000 0.306 653 G C -3.588 171.042 174.900 -0.450 0.000 1.280 653 G CA -0.663 44.254 45.100 -0.304 0.000 0.837 653 G HN 0.556 nan 8.290 nan 0.000 0.482 654 P HA 0.394 nan 4.420 nan 0.000 0.272 654 P C 1.097 178.292 177.300 -0.174 0.000 1.230 654 P CA 0.761 63.709 63.100 -0.253 0.000 0.788 654 P CB 0.438 32.202 31.700 0.107 0.000 0.949 655 Q N 1.934 121.580 119.800 -0.256 0.000 1.985 655 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 655 Q C 2.244 177.952 176.000 -0.487 0.000 0.996 655 Q CA 3.178 58.678 55.803 -0.505 0.000 0.851 655 Q CB -1.929 26.374 28.738 -0.725 0.000 0.921 655 Q HN 0.601 nan 8.270 nan 0.000 0.418 656 A N 1.433 124.055 122.820 -0.329 0.000 1.852 656 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 656 A C 0.663 178.241 177.584 -0.010 0.000 1.215 656 A CA 2.399 54.332 52.037 -0.173 0.000 0.641 656 A CB -1.517 17.430 19.000 -0.089 0.000 0.838 656 A HN 0.604 nan 8.150 nan 0.000 0.450 657 P HA -0.024 nan 4.420 nan 0.000 0.222 657 P C 1.603 178.996 177.300 0.155 0.000 1.153 657 P CA 1.309 64.452 63.100 0.073 0.000 0.798 657 P CB -0.192 31.532 31.700 0.041 0.000 0.796 658 V N -0.120 119.888 119.914 0.156 0.000 2.216 658 V HA -0.241 3.879 4.120 -0.000 0.000 0.243 658 V C 2.438 178.723 176.094 0.317 0.000 1.044 658 V CA 1.816 64.262 62.300 0.243 0.000 0.995 658 V CB -1.590 30.336 31.823 0.171 0.000 0.633 658 V HN -0.102 nan 8.190 nan 0.000 0.446 659 F N 1.369 121.345 119.950 0.043 0.000 2.064 659 F HA -0.361 4.166 4.527 -0.001 0.000 0.292 659 F C 2.777 178.601 175.800 0.040 0.000 1.107 659 F CA 2.513 60.529 58.000 0.026 0.000 1.243 659 F CB -1.493 37.518 39.000 0.019 0.000 0.949 659 F HN 0.344 nan 8.300 nan 0.000 0.506 660 E N -0.338 120.038 120.200 0.293 0.000 2.031 660 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 660 E C 2.030 178.748 176.600 0.198 0.000 0.994 660 E CA 1.387 57.903 56.400 0.194 0.000 0.800 660 E CB -1.628 28.169 29.700 0.162 0.000 0.752 660 E HN 0.330 nan 8.360 nan 0.000 0.447 661 F N 1.479 121.461 119.950 0.054 0.000 2.154 661 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 661 F C 2.424 178.226 175.800 0.003 0.000 1.087 661 F CA 1.645 59.660 58.000 0.024 0.000 1.274 661 F CB -0.652 38.360 39.000 0.020 0.000 1.009 661 F HN 0.081 nan 8.300 nan 0.000 0.485 662 V N 0.550 120.396 119.914 -0.114 0.000 2.250 662 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 662 V C 2.376 178.356 176.094 -0.190 0.000 1.060 662 V CA 2.448 64.603 62.300 -0.241 0.000 1.030 662 V CB -1.387 30.353 31.823 -0.139 0.000 0.643 662 V HN 0.377 nan 8.190 nan 0.000 0.445 663 E N -1.294 118.861 120.200 -0.076 0.000 2.118 663 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 663 E C 2.174 178.750 176.600 -0.039 0.000 0.992 663 E CA 1.311 57.685 56.400 -0.043 0.000 0.804 663 E CB -0.885 28.818 29.700 0.005 0.000 0.741 663 E HN 0.735 nan 8.360 nan 0.000 0.458 664 Q N -0.450 119.342 119.800 -0.014 0.000 2.167 664 Q HA -0.013 4.326 4.340 -0.000 0.000 0.202 664 Q C 2.235 178.216 176.000 -0.032 0.000 0.970 664 Q CA 1.331 57.152 55.803 0.029 0.000 0.855 664 Q CB -0.431 28.411 28.738 0.173 0.000 0.911 664 Q HN 0.702 nan 8.270 nan 0.000 0.438 665 L N -1.312 119.815 121.223 -0.160 0.000 2.316 665 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 665 L C 2.862 179.660 176.870 -0.120 0.000 1.070 665 L CA 0.345 55.083 54.840 -0.169 0.000 0.820 665 L CB -0.524 41.326 42.059 -0.347 0.000 0.992 665 L HN 0.146 nan 8.230 nan 0.000 0.466 666 R N 1.562 121.980 120.500 -0.136 0.000 2.133 666 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 666 R C 1.620 177.898 176.300 -0.037 0.000 1.137 666 R CA 2.052 58.107 56.100 -0.076 0.000 0.947 666 R CB -0.862 29.392 30.300 -0.077 0.000 0.865 666 R HN 0.276 nan 8.270 nan 0.000 0.437 667 K N 1.965 122.345 120.400 -0.032 0.000 3.006 667 K HA 0.349 4.668 4.320 -0.000 0.000 0.262 667 K C 0.167 176.763 176.600 -0.006 0.000 1.289 667 K CA 0.849 57.129 56.287 -0.011 0.000 1.245 667 K CB -0.413 32.086 32.500 -0.002 0.000 1.614 667 K HN 0.529 nan 8.250 nan 0.000 0.322 671 F N 4.260 124.190 119.950 -0.033 0.000 2.572 671 F HA 0.636 5.162 4.527 -0.001 0.000 0.370 671 F C 0.456 176.223 175.800 -0.056 0.000 1.103 671 F CA 0.410 58.389 58.000 -0.035 0.000 1.286 671 F CB 0.674 39.664 39.000 -0.015 0.000 1.105 671 F HN 0.952 nan 8.300 nan 0.000 0.583 672 A N 4.730 127.111 122.820 -0.731 0.000 2.686 672 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 672 A C -0.728 176.566 177.584 -0.483 0.000 1.151 672 A CA -0.306 51.256 52.037 -0.793 0.000 0.851 672 A CB -0.249 18.462 19.000 -0.481 0.000 1.448 672 A HN 1.120 nan 8.150 nan 0.000 0.404 673 K N 0.525 120.631 120.400 -0.490 0.000 2.130 673 K HA 0.840 5.160 4.320 -0.000 0.000 0.268 673 K C -0.006 176.538 176.600 -0.094 0.000 0.983 673 K CA 0.161 56.397 56.287 -0.085 0.000 0.893 673 K CB 0.675 33.290 32.500 0.192 0.000 1.066 673 K HN 1.766 nan 8.250 nan 0.000 0.450 674 E N 1.030 121.196 120.200 -0.058 0.000 2.167 674 E HA 0.494 4.844 4.350 -0.000 0.000 0.284 674 E C -0.257 176.349 176.600 0.010 0.000 1.016 674 E CA -0.687 55.690 56.400 -0.038 0.000 0.817 674 E CB 0.890 30.543 29.700 -0.079 0.000 1.080 674 E HN 0.640 nan 8.360 nan 0.000 0.397 675 V N 2.282 122.221 119.914 0.042 0.000 2.470 675 V HA 0.500 4.620 4.120 -0.000 0.000 0.276 675 V C 1.386 177.528 176.094 0.079 0.000 1.040 675 V CA 0.014 62.357 62.300 0.073 0.000 1.008 675 V CB 0.253 32.137 31.823 0.101 0.000 0.990 675 V HN 0.966 nan 8.190 nan 0.000 0.477 676 R N 2.756 123.301 120.500 0.074 0.000 2.474 676 R HA 0.313 4.653 4.340 -0.000 0.000 0.339 676 R C 0.897 177.270 176.300 0.122 0.000 1.033 676 R CA 0.436 56.586 56.100 0.083 0.000 0.997 676 R CB -1.026 29.316 30.300 0.070 0.000 0.963 676 R HN 0.985 nan 8.270 nan 0.000 0.438 677 T N -0.721 113.916 114.554 0.138 0.000 3.248 677 T HA 0.385 4.734 4.350 -0.000 0.000 0.271 677 T C 1.323 176.149 174.700 0.210 0.000 1.005 677 T CA 0.295 62.532 62.100 0.229 0.000 0.902 677 T CB -0.000 69.007 68.868 0.232 0.000 1.102 677 T HN 1.851 nan 8.240 nan 0.000 0.548 678 G N 1.162 110.047 108.800 0.140 0.000 2.356 678 G HA2 0.067 4.027 3.960 -0.000 0.000 0.296 678 G HA3 0.067 4.027 3.960 -0.000 0.000 0.296 678 G C 1.043 175.958 174.900 0.025 0.000 1.022 678 G CA 0.035 45.189 45.100 0.090 0.000 0.961 678 G HN 1.827 nan 8.290 nan 0.000 0.510 679 G N -2.096 106.716 108.800 0.021 0.000 2.323 679 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.292 679 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.292 679 G C 0.101 174.914 174.900 -0.145 0.000 1.040 679 G CA 1.385 46.467 45.100 -0.029 0.000 0.942 679 G HN 1.570 nan 8.290 nan 0.000 0.506 680 M N 0.151 119.621 119.600 -0.217 0.000 2.464 680 M HA 0.763 5.243 4.480 -0.000 0.000 0.308 680 M C -0.085 175.864 176.300 -0.586 0.000 1.127 680 M CA -0.677 54.302 55.300 -0.535 0.000 0.913 680 M CB 2.159 34.196 32.600 -0.939 0.000 1.689 680 M HN 0.843 nan 8.290 nan 0.000 0.445 681 A N 4.876 127.286 122.820 -0.685 0.000 2.690 681 A HA 0.621 4.941 4.320 -0.000 0.000 0.342 681 A C -1.088 176.237 177.584 -0.433 0.000 1.410 681 A CA -0.452 51.263 52.037 -0.536 0.000 0.958 681 A CB -0.685 17.858 19.000 -0.762 0.000 1.153 681 A HN 0.740 nan 8.150 nan 0.000 0.497 682 F N 0.963 120.831 119.950 -0.136 0.000 2.403 682 F HA 0.318 4.844 4.527 -0.000 0.000 0.320 682 F C 1.303 177.006 175.800 -0.162 0.000 1.176 682 F CA 0.231 58.101 58.000 -0.217 0.000 1.206 682 F CB 0.396 39.199 39.000 -0.328 0.000 1.235 682 F HN 0.646 nan 8.300 nan 0.000 0.565 683 H N -0.656 118.573 119.070 0.265 0.000 2.626 683 H HA -0.166 4.390 4.556 0.000 0.000 0.317 683 H C -0.092 175.311 175.328 0.125 0.000 1.140 683 H CA 0.469 56.619 56.048 0.171 0.000 1.134 683 H CB -1.774 28.086 29.762 0.163 0.000 1.486 683 H HN 0.555 nan 8.280 nan 0.000 0.417 684 S N -1.166 114.618 115.700 0.141 0.000 2.685 684 S HA 0.452 4.922 4.470 -0.000 0.000 0.282 684 S C 1.259 175.904 174.600 0.076 0.000 1.159 684 S CA -0.360 57.877 58.200 0.063 0.000 0.833 684 S CB 1.140 64.259 63.200 -0.135 0.000 1.151 684 S HN 0.157 nan 8.310 nan 0.000 0.485 685 Y N -0.201 120.209 120.300 0.184 0.000 2.241 685 Y HA 0.020 4.569 4.550 -0.001 0.000 0.286 685 Y C 1.688 177.657 175.900 0.116 0.000 1.166 685 Y CA 1.089 59.260 58.100 0.118 0.000 1.203 685 Y CB -1.216 37.276 38.460 0.054 0.000 0.977 685 Y HN 0.501 nan 8.280 nan 0.000 0.529 686 F N 0.515 120.251 119.950 -0.357 0.000 2.111 686 F HA -0.298 4.229 4.527 -0.000 0.000 0.300 686 F C 2.286 178.036 175.800 -0.083 0.000 1.088 686 F CA 1.768 59.646 58.000 -0.202 0.000 1.243 686 F CB -0.511 38.299 39.000 -0.317 0.000 0.996 686 F HN 0.152 nan 8.300 nan 0.000 0.483 687 M N -0.886 118.784 119.600 0.115 0.000 2.476 687 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 687 M C 1.928 178.281 176.300 0.088 0.000 1.079 687 M CA 0.968 56.325 55.300 0.094 0.000 1.104 687 M CB -1.217 31.450 32.600 0.110 0.000 1.409 687 M HN 0.100 nan 8.290 nan 0.000 0.467 688 E N 1.068 121.325 120.200 0.094 0.000 2.171 688 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 688 E C 2.044 178.672 176.600 0.047 0.000 0.997 688 E CA 1.660 58.107 56.400 0.078 0.000 0.810 688 E CB -0.131 29.624 29.700 0.090 0.000 0.738 688 E HN 0.480 nan 8.360 nan 0.000 0.467 689 A N 0.155 122.994 122.820 0.032 0.000 1.978 689 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 689 A C 2.078 179.673 177.584 0.019 0.000 1.170 689 A CA 1.439 53.483 52.037 0.011 0.000 0.636 689 A CB -0.516 18.480 19.000 -0.007 0.000 0.810 689 A HN 0.332 nan 8.150 nan 0.000 0.448 690 I N -0.847 119.745 120.570 0.036 0.000 3.578 690 I HA -0.019 4.151 4.170 -0.000 0.000 0.295 690 I C 2.606 178.748 176.117 0.043 0.000 1.280 690 I CA 0.435 61.759 61.300 0.040 0.000 1.347 690 I CB -0.170 37.868 38.000 0.063 0.000 1.051 690 I HN 0.331 nan 8.210 nan 0.000 0.460 691 A N 2.363 125.209 122.820 0.044 0.000 1.845 691 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 691 A C 0.010 177.608 177.584 0.022 0.000 1.195 691 A CA 1.710 53.773 52.037 0.043 0.000 0.616 691 A CB -1.895 17.133 19.000 0.046 0.000 0.832 691 A HN 0.233 nan 8.150 nan 0.000 0.443 692 P HA -0.112 nan 4.420 nan 0.000 0.215 692 P C -1.336 175.950 177.300 -0.024 0.000 1.157 692 P CA 1.963 65.060 63.100 -0.005 0.000 0.868 692 P CB -0.962 30.735 31.700 -0.006 0.000 0.788 693 P HA -0.134 nan 4.420 nan 0.000 0.215 693 P C 2.086 179.337 177.300 -0.081 0.000 1.157 693 P CA 1.529 64.597 63.100 -0.053 0.000 0.863 693 P CB -0.973 30.707 31.700 -0.033 0.000 0.787 694 L N -0.117 121.087 121.223 -0.032 0.000 2.046 694 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 694 L C 2.720 179.565 176.870 -0.042 0.000 1.077 694 L CA 2.413 57.242 54.840 -0.018 0.000 0.747 694 L CB -2.472 39.623 42.059 0.061 0.000 0.896 694 L HN -0.011 nan 8.230 nan 0.000 0.432 695 L N 0.130 121.342 121.223 -0.019 0.000 2.042 695 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 695 L C 3.038 179.877 176.870 -0.053 0.000 1.076 695 L CA 2.984 57.816 54.840 -0.014 0.000 0.749 695 L CB -1.074 40.987 42.059 0.002 0.000 0.893 695 L HN 0.618 nan 8.230 nan 0.000 0.432 696 Q N -0.544 119.203 119.800 -0.087 0.000 1.975 696 Q HA -0.247 4.092 4.340 -0.000 0.000 0.205 696 Q C 2.038 177.918 176.000 -0.200 0.000 0.990 696 Q CA 1.935 57.666 55.803 -0.121 0.000 0.845 696 Q CB -1.164 27.498 28.738 -0.127 0.000 0.913 696 Q HN 0.649 nan 8.270 nan 0.000 0.420 697 E N 0.696 120.683 120.200 -0.355 0.000 2.048 697 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 697 E C 2.165 178.534 176.600 -0.384 0.000 1.021 697 E CA 1.554 57.556 56.400 -0.662 0.000 0.825 697 E CB -0.508 28.467 29.700 -1.208 0.000 0.756 697 E HN 0.657 nan 8.360 nan 0.000 0.454 698 L N 0.478 121.588 121.223 -0.188 0.000 2.083 698 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 698 L C 2.542 179.423 176.870 0.018 0.000 1.083 698 L CA 1.154 55.992 54.840 -0.002 0.000 0.752 698 L CB -0.375 41.724 42.059 0.067 0.000 0.899 698 L HN 0.100 nan 8.230 nan 0.000 0.433 699 K N 0.558 120.950 120.400 -0.013 0.000 2.160 699 K HA -0.237 4.082 4.320 -0.000 0.000 0.206 699 K C 2.542 179.149 176.600 0.012 0.000 1.047 699 K CA 2.039 58.330 56.287 0.007 0.000 0.930 699 K CB -0.214 32.282 32.500 -0.007 0.000 0.720 699 K HN 0.320 nan 8.250 nan 0.000 0.450 700 K N 0.693 121.086 120.400 -0.012 0.000 2.025 700 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 700 K C 2.074 178.718 176.600 0.074 0.000 1.049 700 K CA 1.850 58.148 56.287 0.019 0.000 0.933 700 K CB -1.029 31.467 32.500 -0.007 0.000 0.714 700 K HN 0.031 nan 8.250 nan 0.000 0.438 701 V N 0.857 120.834 119.914 0.106 0.000 2.323 701 V HA 0.055 4.175 4.120 -0.000 0.000 0.244 701 V C 1.625 177.797 176.094 0.130 0.000 1.041 701 V CA 0.918 63.318 62.300 0.167 0.000 1.025 701 V CB -0.299 31.677 31.823 0.256 0.000 0.656 701 V HN 0.509 nan 8.190 nan 0.000 0.451 702 I N 1.739 122.376 120.570 0.112 0.000 2.234 702 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 702 I C 0.361 176.522 176.117 0.073 0.000 1.131 702 I CA -0.083 61.276 61.300 0.098 0.000 1.335 702 I CB -0.276 37.788 38.000 0.107 0.000 1.511 702 I HN 0.201 nan 8.210 nan 0.000 0.588 703 R N 2.837 123.376 120.500 0.066 0.000 2.539 703 R HA 0.357 4.697 4.340 -0.000 0.000 0.275 703 R C 0.810 177.137 176.300 0.046 0.000 1.077 703 R CA 0.198 56.328 56.100 0.050 0.000 1.097 703 R CB 0.325 30.653 30.300 0.046 0.000 1.018 703 R HN 0.588 nan 8.270 nan 0.000 0.483 704 E N 0.191 120.413 120.200 0.037 0.000 2.246 704 E HA -0.148 4.202 4.350 -0.000 0.000 0.173 704 E C -2.301 174.320 176.600 0.035 0.000 1.532 704 E CA 0.308 56.727 56.400 0.031 0.000 0.672 704 E CB -2.158 27.558 29.700 0.027 0.000 1.078 704 E HN 0.434 nan 8.360 nan 0.000 0.338 705 P HA 0.334 nan 4.420 nan 0.000 0.268 705 P C -0.072 177.243 177.300 0.025 0.000 1.205 705 P CA -0.342 62.782 63.100 0.040 0.000 0.771 705 P CB 1.097 32.822 31.700 0.043 0.000 0.858 706 K N 3.164 123.580 120.400 0.027 0.000 2.118 706 K HA 0.467 4.787 4.320 -0.000 0.000 0.264 706 K C -2.219 174.378 176.600 -0.006 0.000 1.000 706 K CA -1.609 54.687 56.287 0.014 0.000 0.929 706 K CB 0.192 32.706 32.500 0.024 0.000 1.021 706 K HN 0.518 nan 8.250 nan 0.000 0.463 707 P HA 0.285 nan 4.420 nan 0.000 0.284 707 P C -0.788 176.482 177.300 -0.050 0.000 1.253 707 P CA -0.524 62.548 63.100 -0.047 0.000 0.800 707 P CB 0.657 32.333 31.700 -0.040 0.000 0.961 708 R N 1.087 121.519 120.500 -0.113 0.000 2.531 708 R HA 0.416 4.756 4.340 -0.000 0.000 0.273 708 R C 0.900 177.147 176.300 -0.088 0.000 1.070 708 R CA -0.436 55.603 56.100 -0.102 0.000 1.112 708 R CB 0.406 30.470 30.300 -0.393 0.000 1.049 708 R HN 0.576 nan 8.270 nan 0.000 0.508 709 S N 0.373 116.059 115.700 -0.023 0.000 2.687 709 S HA 0.342 4.812 4.470 -0.000 0.000 0.283 709 S C 1.054 175.596 174.600 -0.096 0.000 1.170 709 S CA -0.374 57.792 58.200 -0.057 0.000 1.008 709 S CB 1.805 64.976 63.200 -0.047 0.000 1.026 709 S HN 0.674 nan 8.310 nan 0.000 0.541 710 A N 1.222 123.978 122.820 -0.108 0.000 2.070 710 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 710 A C 2.205 179.703 177.584 -0.142 0.000 1.159 710 A CA 1.088 53.049 52.037 -0.128 0.000 0.656 710 A CB -0.674 18.271 19.000 -0.092 0.000 0.800 710 A HN 0.912 nan 8.150 nan 0.000 0.453 711 R N -2.153 118.262 120.500 -0.143 0.000 2.096 711 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 711 R C 0.672 176.883 176.300 -0.149 0.000 1.127 711 R CA 1.022 56.990 56.100 -0.219 0.000 0.968 711 R CB -0.160 29.984 30.300 -0.260 0.000 0.861 711 R HN 0.651 nan 8.270 nan 0.000 0.440 712 W N 2.872 124.000 121.300 -0.286 0.000 2.318 712 W HA 0.260 4.919 4.660 -0.001 0.000 0.362 712 W C -1.052 175.281 176.519 -0.310 0.000 0.978 712 W CA -1.516 55.678 57.345 -0.251 0.000 1.509 712 W CB -0.303 29.030 29.460 -0.212 0.000 1.437 712 W HN -0.017 nan 8.180 nan 0.000 0.361 713 L N 5.566 126.805 121.223 0.026 0.000 2.462 713 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 713 L C 1.182 177.957 176.870 -0.158 0.000 1.166 713 L CA 0.076 54.737 54.840 -0.298 0.000 0.880 713 L CB 0.346 42.423 42.059 0.030 0.000 1.142 713 L HN 0.307 nan 8.230 nan 0.000 0.473 714 S N 1.240 116.640 115.700 -0.501 0.000 2.545 714 S HA 0.227 4.696 4.470 -0.000 0.000 0.275 714 S C 0.993 175.759 174.600 0.277 0.000 1.299 714 S CA -0.264 57.882 58.200 -0.091 0.000 1.048 714 S CB 0.993 64.121 63.200 -0.121 0.000 0.938 714 S HN 0.763 nan 8.310 nan 0.000 0.496 715 T N 0.544 115.257 114.554 0.264 0.000 3.023 715 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 715 T C 1.529 176.303 174.700 0.124 0.000 1.038 715 T CA 0.424 62.657 62.100 0.221 0.000 0.962 715 T CB -0.198 68.801 68.868 0.218 0.000 1.018 715 T HN 0.568 nan 8.240 nan 0.000 0.521 716 S N 1.399 117.146 115.700 0.079 0.000 2.421 716 S HA 0.334 4.804 4.470 -0.000 0.000 0.224 716 S C 0.723 175.331 174.600 0.015 0.000 1.035 716 S CA -0.267 57.911 58.200 -0.036 0.000 0.953 716 S CB -0.434 62.632 63.200 -0.224 0.000 0.810 716 S HN 0.526 nan 8.310 nan 0.000 0.497 717 I N 4.121 124.750 120.570 0.100 0.000 2.359 717 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 717 I C -2.503 173.783 176.117 0.282 0.000 0.987 717 I CA -2.780 58.629 61.300 0.182 0.000 1.225 717 I CB 1.756 39.909 38.000 0.256 0.000 1.366 717 I HN 0.060 nan 8.210 nan 0.000 0.466 718 P HA 0.066 nan 4.420 nan 0.000 0.274 718 P C 0.404 177.405 177.300 -0.498 0.000 1.231 718 P CA -0.191 62.860 63.100 -0.082 0.000 0.790 718 P CB 1.134 32.803 31.700 -0.052 0.000 0.951 719 E N 2.126 121.697 120.200 -1.047 0.000 2.065 719 E HA -0.298 4.051 4.350 -0.000 0.000 0.201 719 E C 1.878 178.009 176.600 -0.781 0.000 1.016 719 E CA 2.039 57.325 56.400 -1.857 0.000 0.818 719 E CB -0.526 28.404 29.700 -1.284 0.000 0.749 719 E HN 0.506 nan 8.360 nan 0.000 0.453 720 A N 0.197 122.776 122.820 -0.401 0.000 1.927 720 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 720 A C 2.302 179.834 177.584 -0.087 0.000 1.185 720 A CA 2.799 54.729 52.037 -0.178 0.000 0.639 720 A CB -1.254 17.682 19.000 -0.108 0.000 0.820 720 A HN 0.518 nan 8.150 nan 0.000 0.451 721 Q N -2.167 117.594 119.800 -0.064 0.000 2.280 721 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 721 Q C 1.409 177.516 176.000 0.178 0.000 0.903 721 Q CA 0.438 56.270 55.803 0.049 0.000 0.948 721 Q CB -0.948 27.824 28.738 0.057 0.000 1.058 721 Q HN 0.852 nan 8.270 nan 0.000 0.493 722 W N -0.042 121.260 121.300 0.003 0.000 2.425 722 W HA 0.018 4.678 4.660 -0.001 0.000 0.277 722 W C 1.547 178.053 176.519 -0.022 0.000 1.231 722 W CA 1.046 58.383 57.345 -0.012 0.000 1.248 722 W CB -0.676 28.771 29.460 -0.021 0.000 1.117 722 W HN 0.796 nan 8.180 nan 0.000 0.568 723 H N -0.410 118.777 119.070 0.195 0.000 2.640 723 H HA 0.551 5.107 4.556 -0.000 0.000 0.220 723 H C 0.373 175.746 175.328 0.074 0.000 1.852 723 H CA 0.266 56.375 56.048 0.102 0.000 1.275 723 H CB -0.599 29.208 29.762 0.075 0.000 1.675 723 H HN -0.049 nan 8.280 nan 0.000 0.523 724 S N -1.044 114.703 115.700 0.078 0.000 2.667 724 S HA 0.416 4.886 4.470 -0.000 0.000 0.292 724 S C 0.981 175.609 174.600 0.046 0.000 1.126 724 S CA 0.043 58.279 58.200 0.061 0.000 0.881 724 S CB 1.711 64.956 63.200 0.075 0.000 1.132 724 S HN 0.313 nan 8.310 nan 0.000 0.492 725 S N 0.435 116.159 115.700 0.040 0.000 2.368 725 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 725 S C 2.587 177.215 174.600 0.046 0.000 1.029 725 S CA 1.624 59.843 58.200 0.033 0.000 0.988 725 S CB -1.426 61.792 63.200 0.030 0.000 0.838 725 S HN 1.076 nan 8.310 nan 0.000 0.462 726 L N 1.491 122.755 121.223 0.069 0.000 2.042 726 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 726 L C 2.827 179.794 176.870 0.163 0.000 1.076 726 L CA 2.232 57.138 54.840 0.110 0.000 0.749 726 L CB -2.205 39.912 42.059 0.096 0.000 0.893 726 L HN 0.510 nan 8.230 nan 0.000 0.432 727 A N -0.502 122.389 122.820 0.119 0.000 1.858 727 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 727 A C 2.785 180.322 177.584 -0.079 0.000 1.190 727 A CA 3.453 55.530 52.037 0.066 0.000 0.617 727 A CB -1.093 17.952 19.000 0.075 0.000 0.827 727 A HN 1.104 nan 8.150 nan 0.000 0.443 728 R N -0.257 120.217 120.500 -0.045 0.000 2.190 728 R HA -0.152 4.188 4.340 -0.000 0.000 0.255 728 R C 1.688 177.914 176.300 -0.124 0.000 1.143 728 R CA 2.812 58.868 56.100 -0.073 0.000 0.965 728 R CB -2.158 28.125 30.300 -0.029 0.000 0.889 728 R HN 1.219 nan 8.270 nan 0.000 0.448 729 T N -4.790 109.693 114.554 -0.119 0.000 2.907 729 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 729 T C -0.286 174.277 174.700 -0.228 0.000 1.066 729 T CA 0.205 62.226 62.100 -0.132 0.000 1.012 729 T CB 2.089 70.932 68.868 -0.042 0.000 1.184 729 T HN 0.287 nan 8.240 nan 0.000 0.522 730 S N 2.021 117.608 115.700 -0.189 0.000 3.489 730 S HA 0.473 4.943 4.470 -0.000 0.000 0.227 730 S C 0.346 174.977 174.600 0.051 0.000 1.360 730 S CA -0.762 57.337 58.200 -0.169 0.000 0.934 730 S CB -1.363 61.836 63.200 -0.002 0.000 1.410 730 S HN 0.837 nan 8.310 nan 0.000 0.483 731 S N 2.520 118.281 115.700 0.103 0.000 2.713 731 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 731 S C 1.652 176.352 174.600 0.167 0.000 1.168 731 S CA -0.384 57.888 58.200 0.121 0.000 0.994 731 S CB 0.679 63.937 63.200 0.096 0.000 1.054 731 S HN 0.638 nan 8.310 nan 0.000 0.555 732 A N 0.554 123.451 122.820 0.127 0.000 1.933 732 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 732 A C 2.326 179.982 177.584 0.121 0.000 1.175 732 A CA 2.023 54.132 52.037 0.120 0.000 0.628 732 A CB -1.985 17.060 19.000 0.075 0.000 0.814 732 A HN 1.080 nan 8.150 nan 0.000 0.444 733 E N -1.361 118.904 120.200 0.109 0.000 2.118 733 E HA -0.279 4.070 4.350 -0.000 0.000 0.195 733 E C 1.917 178.589 176.600 0.119 0.000 0.992 733 E CA 1.598 58.056 56.400 0.096 0.000 0.804 733 E CB -1.034 28.715 29.700 0.083 0.000 0.741 733 E HN 0.880 nan 8.360 nan 0.000 0.458 734 Y N 1.392 121.718 120.300 0.043 0.000 2.184 734 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 734 Y C 2.638 178.581 175.900 0.073 0.000 1.129 734 Y CA 2.126 60.248 58.100 0.037 0.000 1.144 734 Y CB -0.261 38.201 38.460 0.004 0.000 0.995 734 Y HN 0.299 nan 8.280 nan 0.000 0.513 735 N N -0.978 117.882 118.700 0.267 0.000 2.270 735 N HA -0.126 4.613 4.740 -0.000 0.000 0.181 735 N C 1.924 177.502 175.510 0.115 0.000 1.016 735 N CA 1.038 54.220 53.050 0.220 0.000 0.870 735 N CB -0.476 38.171 38.487 0.267 0.000 0.979 735 N HN 0.261 nan 8.380 nan 0.000 0.431 736 V N 1.777 121.749 119.914 0.097 0.000 2.307 736 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 736 V C 2.344 178.470 176.094 0.054 0.000 1.045 736 V CA 2.051 64.399 62.300 0.081 0.000 1.024 736 V CB -0.871 30.993 31.823 0.069 0.000 0.651 736 V HN 0.509 nan 8.190 nan 0.000 0.449 737 N N 1.238 119.938 118.700 0.002 0.000 2.094 737 N HA -0.272 4.468 4.740 -0.000 0.000 0.191 737 N C 1.704 177.194 175.510 -0.033 0.000 1.023 737 N CA 2.043 55.074 53.050 -0.032 0.000 0.857 737 N CB -0.457 37.966 38.487 -0.107 0.000 1.013 737 N HN 0.471 nan 8.380 nan 0.000 0.426 738 N N 0.300 118.944 118.700 -0.093 0.000 2.037 738 N HA -0.190 4.550 4.740 -0.000 0.000 0.196 738 N C 1.663 177.276 175.510 0.171 0.000 1.034 738 N CA 1.453 54.490 53.050 -0.022 0.000 0.861 738 N CB -0.785 37.706 38.487 0.006 0.000 1.039 738 N HN 0.402 nan 8.380 nan 0.000 0.427 739 L N 0.356 121.690 121.223 0.185 0.000 2.042 739 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 739 L C 2.148 179.188 176.870 0.283 0.000 1.076 739 L CA 1.474 56.456 54.840 0.237 0.000 0.749 739 L CB -0.876 41.289 42.059 0.176 0.000 0.893 739 L HN 0.113 nan 8.230 nan 0.000 0.432 740 V N -1.291 118.747 119.914 0.207 0.000 2.302 740 V HA -0.034 4.086 4.120 -0.000 0.000 0.243 740 V C 1.491 177.715 176.094 0.218 0.000 1.036 740 V CA 0.985 63.397 62.300 0.187 0.000 1.020 740 V CB -0.448 31.450 31.823 0.126 0.000 0.657 740 V HN 0.364 nan 8.190 nan 0.000 0.453 741 S N 1.565 117.365 115.700 0.166 0.000 2.593 741 S HA 0.233 4.702 4.470 -0.000 0.000 0.269 741 S C -2.163 172.511 174.600 0.123 0.000 1.334 741 S CA -0.600 57.677 58.200 0.128 0.000 1.015 741 S CB 0.744 63.977 63.200 0.056 0.000 0.912 741 S HN 0.337 nan 8.310 nan 0.000 0.541 742 P HA 0.202 nan 4.420 nan 0.000 0.276 742 P C -1.083 176.185 177.300 -0.053 0.000 1.252 742 P CA -0.486 62.678 63.100 0.107 0.000 0.802 742 P CB 0.375 32.262 31.700 0.312 0.000 1.035 743 V N 2.440 122.265 119.914 -0.150 0.000 2.339 743 V HA 0.136 4.255 4.120 -0.000 0.000 0.261 743 V C 0.828 176.898 176.094 -0.039 0.000 1.058 743 V CA -0.219 61.954 62.300 -0.212 0.000 0.897 743 V CB -0.274 31.264 31.823 -0.476 0.000 1.052 743 V HN 0.317 nan 8.190 nan 0.000 0.480 744 L N 4.975 126.206 121.223 0.014 0.000 2.466 744 L HA 0.281 4.621 4.340 -0.000 0.000 0.248 744 L C 0.947 177.836 176.870 0.030 0.000 1.240 744 L CA 0.120 54.954 54.840 -0.010 0.000 1.180 744 L CB -0.554 41.531 42.059 0.044 0.000 1.413 744 L HN 0.585 nan 8.230 nan 0.000 0.406 745 F N 1.312 121.179 119.950 -0.139 0.000 2.123 745 F HA -0.162 4.365 4.527 0.001 0.000 0.289 745 F C 2.573 178.288 175.800 -0.141 0.000 1.099 745 F CA 1.253 59.217 58.000 -0.060 0.000 1.234 745 F CB 0.328 39.346 39.000 0.031 0.000 1.034 745 F HN 0.391 nan 8.300 nan 0.000 0.479 746 Q N 1.288 120.989 119.800 -0.165 0.000 2.112 746 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 746 Q C 1.897 177.635 176.000 -0.437 0.000 0.987 746 Q CA 2.517 58.091 55.803 -0.381 0.000 0.858 746 Q CB -0.700 27.646 28.738 -0.653 0.000 0.905 746 Q HN 0.604 nan 8.270 nan 0.000 0.420 747 E N -0.144 119.786 120.200 -0.450 0.000 2.153 747 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 747 E C 1.859 178.297 176.600 -0.270 0.000 0.988 747 E CA 1.202 57.395 56.400 -0.345 0.000 0.811 747 E CB -0.656 28.890 29.700 -0.257 0.000 0.746 747 E HN 0.464 nan 8.360 nan 0.000 0.466 748 A N 2.356 125.091 122.820 -0.141 0.000 1.873 748 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 748 A C 2.483 179.963 177.584 -0.173 0.000 1.186 748 A CA 0.921 52.969 52.037 0.018 0.000 0.616 748 A CB -0.705 18.333 19.000 0.063 0.000 0.823 748 A HN 0.186 nan 8.150 nan 0.000 0.442 749 L N -1.510 119.507 121.223 -0.344 0.000 2.129 749 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 749 L C 3.139 179.807 176.870 -0.337 0.000 1.087 749 L CA 1.944 56.562 54.840 -0.370 0.000 0.757 749 L CB -1.547 40.290 42.059 -0.371 0.000 0.896 749 L HN 0.777 nan 8.230 nan 0.000 0.434 750 W N 0.364 121.435 121.300 -0.382 0.000 2.331 750 W HA -0.238 4.422 4.660 -0.000 0.000 0.291 750 W C 2.184 178.507 176.519 -0.326 0.000 1.214 750 W CA 1.758 58.868 57.345 -0.393 0.000 1.228 750 W CB -1.501 27.658 29.460 -0.501 0.000 1.135 750 W HN 0.382 nan 8.180 nan 0.000 0.537 751 H N -1.628 117.398 119.070 -0.073 0.000 2.551 751 H HA 0.234 4.789 4.556 -0.002 0.000 0.266 751 H C 0.817 176.073 175.328 -0.120 0.000 0.964 751 H CA 0.498 56.541 56.048 -0.007 0.000 1.180 751 H CB 0.024 29.881 29.762 0.159 0.000 1.408 751 H HN 0.125 nan 8.280 nan 0.000 0.563 752 V N 5.233 124.939 119.914 -0.345 0.000 2.485 752 V HA 0.011 4.131 4.120 -0.000 0.000 0.287 752 V C -1.533 174.343 176.094 -0.363 0.000 1.022 752 V CA -1.291 60.538 62.300 -0.785 0.000 1.067 752 V CB 0.578 31.714 31.823 -1.145 0.000 0.967 752 V HN 0.194 nan 8.190 nan 0.000 0.479 753 P HA 0.150 nan 4.420 nan 0.000 0.282 753 P C 0.820 178.061 177.300 -0.098 0.000 1.286 753 P CA -0.255 62.796 63.100 -0.080 0.000 0.777 753 P CB 1.095 32.806 31.700 0.019 0.000 1.184 754 E N -0.427 119.721 120.200 -0.086 0.000 2.051 754 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 754 E C 0.698 177.378 176.600 0.134 0.000 0.991 754 E CA 1.587 57.948 56.400 -0.065 0.000 0.799 754 E CB -0.328 29.231 29.700 -0.234 0.000 0.748 754 E HN 0.484 nan 8.360 nan 0.000 0.449 755 H N -0.740 118.314 119.070 -0.028 0.000 2.539 755 H HA 0.415 4.972 4.556 0.001 0.000 0.293 755 H C -0.401 174.923 175.328 -0.006 0.000 1.156 755 H CA -0.527 55.510 56.048 -0.019 0.000 1.012 755 H CB -0.351 29.406 29.762 -0.009 0.000 1.600 755 H HN 0.024 nan 8.280 nan 0.000 0.538 756 A N 0.727 123.594 122.820 0.079 0.000 2.425 756 A HA 0.371 4.691 4.320 -0.000 0.000 0.249 756 A C 0.198 177.821 177.584 0.065 0.000 1.084 756 A CA -0.288 51.784 52.037 0.059 0.000 0.781 756 A CB 0.420 19.328 19.000 -0.153 0.000 1.019 756 A HN 0.183 nan 8.150 nan 0.000 0.490 757 V N 3.191 123.180 119.914 0.124 0.000 2.407 757 V HA 0.393 4.513 4.120 -0.000 0.000 0.278 757 V C -0.106 176.092 176.094 0.172 0.000 1.037 757 V CA -0.300 62.062 62.300 0.104 0.000 0.900 757 V CB 1.222 33.098 31.823 0.090 0.000 0.983 757 V HN 0.602 nan 8.190 nan 0.000 0.459 758 V N 6.707 126.697 119.914 0.126 0.000 2.531 758 V HA 0.486 4.605 4.120 -0.000 0.000 0.301 758 V C -0.409 175.766 176.094 0.135 0.000 1.034 758 V CA -0.461 61.942 62.300 0.173 0.000 0.865 758 V CB 1.879 33.756 31.823 0.090 0.000 0.995 758 V HN 0.656 nan 8.190 nan 0.000 0.424 759 L N 4.228 125.560 121.223 0.181 0.000 2.298 759 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 759 L C 0.287 177.194 176.870 0.062 0.000 1.013 759 L CA -0.304 54.578 54.840 0.071 0.000 0.824 759 L CB 1.720 43.774 42.059 -0.008 0.000 1.221 759 L HN 0.640 nan 8.230 nan 0.000 0.418 760 E N 4.370 124.598 120.200 0.046 0.000 2.070 760 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 760 E C -0.675 175.940 176.600 0.026 0.000 1.104 760 E CA -0.386 56.046 56.400 0.053 0.000 0.876 760 E CB 0.575 30.298 29.700 0.039 0.000 1.055 760 E HN 0.472 nan 8.360 nan 0.000 0.401 761 I N 4.557 125.136 120.570 0.015 0.000 2.281 761 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 761 I C -0.165 175.966 176.117 0.024 0.000 1.085 761 I CA 0.131 61.424 61.300 -0.011 0.000 1.257 761 I CB 0.770 38.726 38.000 -0.074 0.000 1.430 761 I HN 0.512 nan 8.210 nan 0.000 0.489 762 A N 6.767 129.611 122.820 0.040 0.000 2.590 762 A HA 0.527 4.846 4.320 -0.000 0.000 0.296 762 A C -2.512 175.127 177.584 0.091 0.000 1.050 762 A CA -0.920 51.145 52.037 0.047 0.000 0.697 762 A CB 0.882 19.896 19.000 0.024 0.000 1.277 762 A HN 0.352 nan 8.150 nan 0.000 0.411 763 P HA -0.034 nan 4.420 nan 0.000 0.225 763 P C 0.167 177.714 177.300 0.411 0.000 1.148 763 P CA 1.817 65.047 63.100 0.216 0.000 0.779 763 P CB 0.009 31.773 31.700 0.106 0.000 0.780 764 H N -1.383 117.786 119.070 0.165 0.000 2.961 764 H HA 0.649 5.205 4.556 0.000 0.000 0.371 764 H C -0.958 174.386 175.328 0.027 0.000 1.190 764 H CA -1.121 54.967 56.048 0.067 0.000 1.138 764 H CB 1.150 30.935 29.762 0.037 0.000 1.816 764 H HN -0.227 nan 8.280 nan 0.000 0.551 765 A N 4.155 126.511 122.820 -0.773 0.000 3.118 765 A HA 0.480 4.800 4.320 -0.000 0.000 0.256 765 A C 1.808 179.002 177.584 -0.650 0.000 1.667 765 A CA 0.381 52.109 52.037 -0.516 0.000 1.338 765 A CB -1.668 17.187 19.000 -0.241 0.000 1.127 765 A HN 0.851 nan 8.150 nan 0.000 0.634 766 L N 0.205 121.125 121.223 -0.505 0.000 2.012 766 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 766 L C 1.985 178.764 176.870 -0.152 0.000 1.073 766 L CA 2.002 56.712 54.840 -0.217 0.000 0.748 766 L CB -1.395 40.624 42.059 -0.067 0.000 0.891 766 L HN 0.617 nan 8.230 nan 0.000 0.431 767 L N -0.045 121.087 121.223 -0.151 0.000 2.610 767 L HA -0.063 4.276 4.340 -0.000 0.000 0.232 767 L C 2.725 179.580 176.870 -0.025 0.000 1.149 767 L CA 0.636 55.417 54.840 -0.098 0.000 0.872 767 L CB -1.016 40.992 42.059 -0.085 0.000 0.992 767 L HN 0.605 nan 8.230 nan 0.000 0.447 768 Q N 0.193 119.965 119.800 -0.047 0.000 2.061 768 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 768 Q C 2.373 178.377 176.000 0.006 0.000 0.984 768 Q CA 1.851 57.648 55.803 -0.011 0.000 0.846 768 Q CB -0.212 28.515 28.738 -0.019 0.000 0.902 768 Q HN 0.496 nan 8.270 nan 0.000 0.421 769 A N 0.562 123.380 122.820 -0.003 0.000 1.851 769 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 769 A C 2.479 180.077 177.584 0.023 0.000 1.195 769 A CA 2.045 54.086 52.037 0.006 0.000 0.622 769 A CB -0.973 18.027 19.000 -0.001 0.000 0.831 769 A HN 0.221 nan 8.150 nan 0.000 0.444 770 V N -0.002 119.931 119.914 0.033 0.000 2.332 770 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 770 V C 2.592 178.747 176.094 0.101 0.000 1.055 770 V CA 2.065 64.409 62.300 0.072 0.000 1.038 770 V CB -0.822 31.047 31.823 0.076 0.000 0.651 770 V HN 0.548 nan 8.190 nan 0.000 0.450 771 L N 0.101 121.386 121.223 0.103 0.000 2.027 771 L HA -0.182 4.157 4.340 -0.000 0.000 0.206 771 L C 2.987 179.878 176.870 0.035 0.000 1.074 771 L CA 2.208 57.104 54.840 0.093 0.000 0.745 771 L CB -0.894 41.221 42.059 0.093 0.000 0.898 771 L HN 0.414 nan 8.230 nan 0.000 0.433 772 K N 0.443 120.858 120.400 0.026 0.000 2.026 772 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 772 K C 2.149 178.753 176.600 0.006 0.000 1.048 772 K CA 1.835 58.128 56.287 0.009 0.000 0.929 772 K CB -0.949 31.556 32.500 0.008 0.000 0.713 772 K HN 0.303 nan 8.250 nan 0.000 0.439 773 R N -0.435 120.075 120.500 0.018 0.000 2.096 773 R HA -0.055 4.284 4.340 -0.000 0.000 0.235 773 R C 2.222 178.530 176.300 0.013 0.000 1.127 773 R CA 1.490 57.601 56.100 0.018 0.000 0.968 773 R CB -0.433 29.886 30.300 0.031 0.000 0.861 773 R HN 0.471 nan 8.270 nan 0.000 0.440 774 G N -0.153 108.656 108.800 0.014 0.000 3.434 774 G HA2 0.241 4.201 3.960 -0.000 0.000 0.258 774 G HA3 0.241 4.201 3.960 -0.000 0.000 0.258 774 G C -0.130 174.737 174.900 -0.056 0.000 1.128 774 G CA -0.358 44.736 45.100 -0.011 0.000 0.792 774 G HN 0.065 nan 8.290 nan 0.000 0.539 775 L N -0.051 121.142 121.223 -0.050 0.000 2.388 775 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 775 L C -0.577 176.259 176.870 -0.057 0.000 0.998 775 L CA -1.248 53.544 54.840 -0.081 0.000 0.817 775 L CB 2.585 44.585 42.059 -0.098 0.000 1.338 775 L HN -0.099 nan 8.230 nan 0.000 0.414 776 K N 3.362 123.724 120.400 -0.065 0.000 2.504 776 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 776 K C -1.580 175.008 176.600 -0.019 0.000 1.025 776 K CA -0.595 55.671 56.287 -0.035 0.000 1.093 776 K CB 0.040 32.522 32.500 -0.029 0.000 0.873 776 K HN 0.262 nan 8.250 nan 0.000 0.483 777 P HA -0.318 nan 4.420 nan 0.000 0.220 777 P C 0.621 177.917 177.300 -0.007 0.000 1.155 777 P CA 1.697 64.792 63.100 -0.007 0.000 0.880 777 P CB -0.038 31.660 31.700 -0.002 0.000 0.790 778 S N -2.744 112.966 115.700 0.017 0.000 2.595 778 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 778 S C 0.997 175.602 174.600 0.008 0.000 0.974 778 S CA 0.091 58.301 58.200 0.017 0.000 0.942 778 S CB -1.421 61.881 63.200 0.170 0.000 0.766 778 S HN 0.087 nan 8.310 nan 0.000 0.536 779 C N 2.003 121.305 119.300 0.004 0.000 2.539 779 C HA 0.603 5.063 4.460 -0.000 0.000 0.392 779 C C 0.907 175.883 174.990 -0.024 0.000 1.269 779 C CA -0.432 58.578 59.018 -0.014 0.000 2.250 779 C CB 0.574 28.285 27.740 -0.049 0.000 2.584 779 C HN 0.387 nan 8.230 nan 0.000 0.589 780 T N 3.262 117.805 114.554 -0.018 0.000 2.797 780 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 780 T C -0.541 174.157 174.700 -0.003 0.000 0.991 780 T CA -0.045 62.045 62.100 -0.017 0.000 0.979 780 T CB 0.380 69.234 68.868 -0.023 0.000 0.943 780 T HN 0.436 nan 8.240 nan 0.000 0.444 781 I N 4.761 125.327 120.570 -0.006 0.000 2.410 781 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 781 I C -0.603 175.510 176.117 -0.008 0.000 1.009 781 I CA -0.632 60.672 61.300 0.005 0.000 1.111 781 I CB 1.474 39.479 38.000 0.009 0.000 1.262 781 I HN 0.432 nan 8.210 nan 0.000 0.443 782 I N 8.428 128.992 120.570 -0.011 0.000 2.418 782 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 782 I C -2.454 173.645 176.117 -0.030 0.000 1.008 782 I CA -1.938 59.329 61.300 -0.055 0.000 1.104 782 I CB 2.145 40.086 38.000 -0.099 0.000 1.264 782 I HN 0.234 nan 8.210 nan 0.000 0.438 783 P HA 0.308 nan 4.420 nan 0.000 0.286 783 P C 0.064 177.444 177.300 0.133 0.000 1.261 783 P CA -0.449 62.712 63.100 0.102 0.000 0.821 783 P CB 2.074 33.914 31.700 0.233 0.000 1.013 784 L N 0.791 122.145 121.223 0.219 0.000 2.515 784 L HA 0.316 4.656 4.340 -0.000 0.000 0.223 784 L C 1.061 178.247 176.870 0.527 0.000 1.079 784 L CA 0.807 55.823 54.840 0.294 0.000 0.857 784 L CB -0.060 42.159 42.059 0.266 0.000 1.050 784 L HN 0.363 nan 8.230 nan 0.000 0.476 785 M N -0.583 119.251 119.600 0.390 0.000 2.470 785 M HA 0.378 4.858 4.480 -0.000 0.000 0.285 785 M C -1.201 174.952 176.300 -0.245 0.000 1.213 785 M CA -0.399 54.955 55.300 0.090 0.000 0.901 785 M CB 3.445 36.133 32.600 0.146 0.000 1.718 785 M HN -0.197 nan 8.290 nan 0.000 0.469 786 K N 1.386 121.423 120.400 -0.605 0.000 2.324 786 K HA 0.558 4.878 4.320 -0.000 0.000 0.253 786 K C -0.357 175.988 176.600 -0.424 0.000 0.932 786 K CA -0.592 55.450 56.287 -0.408 0.000 0.799 786 K CB 2.002 34.106 32.500 -0.661 0.000 1.154 786 K HN 0.743 nan 8.250 nan 0.000 0.425 787 K N 1.320 121.407 120.400 -0.522 0.000 2.453 787 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 787 K C 0.601 176.434 176.600 -1.279 0.000 1.045 787 K CA 1.173 56.568 56.287 -1.488 0.000 1.059 787 K CB -1.442 30.255 32.500 -1.339 0.000 0.901 787 K HN 0.892 nan 8.250 nan 0.000 0.475 788 D N 0.078 119.354 120.400 -1.873 0.000 3.076 788 D HA -0.184 4.455 4.640 -0.000 0.000 0.218 788 D C 0.274 176.307 176.300 -0.445 0.000 1.156 788 D CA 1.249 54.729 54.000 -0.867 0.000 0.921 788 D CB -2.445 38.069 40.800 -0.475 0.000 1.113 788 D HN 1.136 nan 8.370 nan 0.000 0.418 789 H N -0.472 118.296 119.070 -0.504 0.000 2.897 789 H HA 0.468 5.024 4.556 -0.000 0.000 0.347 789 H C 2.305 177.563 175.328 -0.116 0.000 1.068 789 H CA 1.540 57.424 56.048 -0.274 0.000 1.426 789 H CB 1.080 30.652 29.762 -0.316 0.000 1.410 789 H HN 0.771 nan 8.280 nan 0.000 0.597 790 R N 3.666 123.925 120.500 -0.402 0.000 2.134 790 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 790 R C 0.588 176.946 176.300 0.097 0.000 1.143 790 R CA 2.248 58.260 56.100 -0.147 0.000 0.957 790 R CB -0.647 29.525 30.300 -0.212 0.000 0.867 790 R HN 0.818 nan 8.270 nan 0.000 0.441 791 D N -2.252 118.366 120.400 0.364 0.000 2.318 791 D HA 0.178 4.818 4.640 -0.000 0.000 0.233 791 D C -0.562 175.935 176.300 0.329 0.000 1.348 791 D CA -0.537 53.651 54.000 0.313 0.000 0.983 791 D CB 0.179 41.108 40.800 0.215 0.000 1.416 791 D HN 0.164 nan 8.370 nan 0.000 0.558 792 N N 2.429 121.253 118.700 0.208 0.000 2.453 792 N HA -0.093 4.646 4.740 -0.000 0.000 0.183 792 N C 1.569 177.167 175.510 0.147 0.000 1.041 792 N CA 0.232 53.347 53.050 0.108 0.000 0.900 792 N CB 0.272 38.814 38.487 0.091 0.000 0.961 792 N HN 0.432 nan 8.380 nan 0.000 0.443 793 L N 2.026 123.317 121.223 0.114 0.000 1.994 793 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 793 L C 2.307 179.295 176.870 0.198 0.000 1.071 793 L CA 1.752 56.667 54.840 0.125 0.000 0.745 793 L CB -0.891 41.224 42.059 0.093 0.000 0.892 793 L HN 0.150 nan 8.230 nan 0.000 0.431 794 E N -1.365 118.946 120.200 0.184 0.000 2.097 794 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 794 E C 2.227 178.911 176.600 0.140 0.000 1.000 794 E CA 1.711 58.216 56.400 0.175 0.000 0.804 794 E CB -0.398 29.424 29.700 0.204 0.000 0.740 794 E HN 0.490 nan 8.360 nan 0.000 0.454 795 F N 0.303 120.213 119.950 -0.067 0.000 2.075 795 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 795 F C 2.022 177.782 175.800 -0.067 0.000 1.113 795 F CA 1.814 59.704 58.000 -0.183 0.000 1.218 795 F CB -0.566 38.125 39.000 -0.515 0.000 0.984 795 F HN 0.128 nan 8.300 nan 0.000 0.472 796 F N 0.781 120.742 119.950 0.019 0.000 2.095 796 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 796 F C 2.017 177.729 175.800 -0.148 0.000 1.104 796 F CA 1.881 59.837 58.000 -0.073 0.000 1.232 796 F CB -0.728 38.236 39.000 -0.061 0.000 0.987 796 F HN -0.030 nan 8.300 nan 0.000 0.475 797 L N -0.032 121.167 121.223 -0.040 0.000 2.012 797 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 797 L C 2.858 179.556 176.870 -0.287 0.000 1.073 797 L CA 1.320 56.078 54.840 -0.136 0.000 0.748 797 L CB -1.368 40.743 42.059 0.088 0.000 0.891 797 L HN 0.308 nan 8.230 nan 0.000 0.431 798 A N 0.424 123.106 122.820 -0.230 0.000 1.927 798 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 798 A C 2.368 179.612 177.584 -0.567 0.000 1.185 798 A CA 2.122 53.977 52.037 -0.303 0.000 0.639 798 A CB -1.365 17.520 19.000 -0.191 0.000 0.820 798 A HN 0.497 nan 8.150 nan 0.000 0.451 799 G N -0.288 108.171 108.800 -0.569 0.000 2.418 799 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.217 799 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.217 799 G C 1.312 175.895 174.900 -0.528 0.000 1.158 799 G CA 1.109 45.882 45.100 -0.545 0.000 0.771 799 G HN 0.394 nan 8.290 nan 0.000 0.545 800 I N 1.988 122.198 120.570 -0.599 0.000 2.394 800 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 800 I C 2.981 178.844 176.117 -0.423 0.000 1.136 800 I CA 0.858 61.873 61.300 -0.475 0.000 1.425 800 I CB -1.603 36.112 38.000 -0.475 0.000 1.079 800 I HN 0.202 nan 8.210 nan 0.000 0.425 801 G N 1.092 109.504 108.800 -0.646 0.000 2.442 801 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 801 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 801 G C 1.896 176.333 174.900 -0.772 0.000 1.141 801 G CA 0.380 44.879 45.100 -1.003 0.000 0.763 801 G HN 0.330 nan 8.290 nan 0.000 0.554 802 R N -0.199 119.907 120.500 -0.656 0.000 2.092 802 R HA 0.117 4.457 4.340 -0.000 0.000 0.231 802 R C 2.599 178.811 176.300 -0.147 0.000 1.119 802 R CA 0.626 56.559 56.100 -0.280 0.000 0.970 802 R CB -0.471 29.694 30.300 -0.225 0.000 0.864 802 R HN 0.325 nan 8.270 nan 0.000 0.440 803 L N -0.274 120.852 121.223 -0.163 0.000 2.013 803 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 803 L C 2.593 179.451 176.870 -0.021 0.000 1.073 803 L CA 1.746 56.539 54.840 -0.078 0.000 0.753 803 L CB -0.689 41.324 42.059 -0.078 0.000 0.890 803 L HN 0.288 nan 8.230 nan 0.000 0.432 804 H N 0.638 119.643 119.070 -0.108 0.000 2.290 804 H HA -0.162 4.394 4.556 0.000 0.000 0.298 804 H C 2.124 177.444 175.328 -0.013 0.000 1.087 804 H CA 1.701 57.720 56.048 -0.048 0.000 1.291 804 H CB -0.231 29.511 29.762 -0.033 0.000 1.369 804 H HN 0.147 nan 8.280 nan 0.000 0.492 805 L N 0.333 121.535 121.223 -0.036 0.000 2.447 805 L HA -0.096 4.244 4.340 -0.000 0.000 0.225 805 L C 1.559 178.370 176.870 -0.097 0.000 1.148 805 L CA 1.399 56.201 54.840 -0.063 0.000 0.808 805 L CB -0.542 41.568 42.059 0.085 0.000 0.928 805 L HN 0.423 nan 8.230 nan 0.000 0.448 806 S N -1.737 113.909 115.700 -0.089 0.000 2.575 806 S HA 0.366 4.836 4.470 -0.000 0.000 0.237 806 S C 1.357 175.910 174.600 -0.077 0.000 0.975 806 S CA 0.168 58.324 58.200 -0.075 0.000 0.960 806 S CB 0.863 64.035 63.200 -0.047 0.000 0.822 806 S HN 0.492 nan 8.310 nan 0.000 0.472 807 G N 1.436 110.165 108.800 -0.117 0.000 2.205 807 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 807 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 807 G C -0.011 174.864 174.900 -0.042 0.000 0.980 807 G CA 0.129 45.174 45.100 -0.092 0.000 0.632 807 G HN 0.507 nan 8.290 nan 0.000 0.533 808 I N 1.962 122.519 120.570 -0.022 0.000 2.496 808 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 808 I C 0.293 176.432 176.117 0.037 0.000 1.080 808 I CA -1.430 59.876 61.300 0.010 0.000 1.404 808 I CB 1.087 39.098 38.000 0.018 0.000 1.403 808 I HN 0.184 nan 8.210 nan 0.000 0.539 809 D N 6.769 127.193 120.400 0.040 0.000 2.339 809 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 809 D C -0.838 175.486 176.300 0.040 0.000 1.183 809 D CA -0.191 53.844 54.000 0.058 0.000 0.859 809 D CB 0.973 41.797 40.800 0.041 0.000 1.067 809 D HN 0.648 nan 8.370 nan 0.000 0.484 810 A N 4.368 127.210 122.820 0.037 0.000 2.569 810 A HA 0.192 4.512 4.320 -0.000 0.000 0.282 810 A C -0.444 177.131 177.584 -0.014 0.000 1.165 810 A CA -0.914 51.126 52.037 0.005 0.000 0.747 810 A CB 0.660 19.650 19.000 -0.018 0.000 1.215 810 A HN 0.509 nan 8.150 nan 0.000 0.431 811 N N 3.828 122.526 118.700 -0.005 0.000 2.402 811 N HA 0.255 4.995 4.740 -0.000 0.000 0.252 811 N C -1.811 173.708 175.510 0.014 0.000 1.118 811 N CA -1.933 51.113 53.050 -0.007 0.000 0.945 811 N CB 1.389 39.877 38.487 0.002 0.000 1.147 811 N HN 0.239 nan 8.380 nan 0.000 0.495 812 P HA -0.037 nan 4.420 nan 0.000 0.222 812 P C 0.716 178.133 177.300 0.194 0.000 1.147 812 P CA 0.703 63.862 63.100 0.098 0.000 0.790 812 P CB 0.397 32.193 31.700 0.161 0.000 0.780 813 N N 0.864 119.659 118.700 0.159 0.000 2.096 813 N HA -0.212 4.527 4.740 -0.000 0.000 0.195 813 N C 1.783 177.393 175.510 0.168 0.000 1.017 813 N CA 1.893 55.059 53.050 0.193 0.000 0.870 813 N CB -1.267 37.269 38.487 0.082 0.000 1.024 813 N HN 0.120 nan 8.380 nan 0.000 0.434 814 A N 0.963 123.827 122.820 0.074 0.000 2.032 814 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 814 A C 2.255 179.823 177.584 -0.027 0.000 1.165 814 A CA 1.090 53.144 52.037 0.028 0.000 0.645 814 A CB -0.735 18.275 19.000 0.016 0.000 0.807 814 A HN 0.304 nan 8.150 nan 0.000 0.453 815 L N -2.312 118.831 121.223 -0.133 0.000 2.291 815 L HA 0.054 4.394 4.340 -0.000 0.000 0.214 815 L C 0.346 176.913 176.870 -0.506 0.000 1.120 815 L CA 0.153 54.755 54.840 -0.396 0.000 0.799 815 L CB -0.282 41.337 42.059 -0.734 0.000 0.925 815 L HN 0.337 nan 8.230 nan 0.000 0.446 816 F N -1.078 118.887 119.950 0.026 0.000 2.557 816 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 816 F C -1.958 173.847 175.800 0.008 0.000 1.058 816 F CA -2.799 55.211 58.000 0.017 0.000 0.988 816 F CB -0.178 38.828 39.000 0.011 0.000 1.275 816 F HN -0.353 nan 8.300 nan 0.000 0.488 817 P HA 0.178 nan 4.420 nan 0.000 0.272 817 P C -2.534 174.811 177.300 0.074 0.000 1.230 817 P CA -0.851 62.312 63.100 0.105 0.000 0.788 817 P CB -0.271 31.475 31.700 0.078 0.000 0.949 818 P HA 0.060 nan 4.420 nan 0.000 0.276 818 P C 0.255 177.513 177.300 -0.070 0.000 1.244 818 P CA -0.247 62.844 63.100 -0.015 0.000 0.801 818 P CB 0.727 32.409 31.700 -0.031 0.000 1.006 819 V N -2.438 117.435 119.914 -0.068 0.000 3.621 819 V HA 0.332 4.452 4.120 -0.000 0.000 0.285 819 V C 0.646 176.662 176.094 -0.130 0.000 1.346 819 V CA 0.403 62.649 62.300 -0.090 0.000 1.104 819 V CB -0.808 30.988 31.823 -0.045 0.000 0.913 819 V HN 0.540 nan 8.190 nan 0.000 0.432 820 E N -0.418 119.697 120.200 -0.143 0.000 2.410 820 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 820 E C -1.410 175.060 176.600 -0.216 0.000 0.937 820 E CA -1.054 55.262 56.400 -0.141 0.000 0.793 820 E CB 2.327 32.011 29.700 -0.025 0.000 1.314 820 E HN 0.250 nan 8.360 nan 0.000 0.447 821 F N 1.057 121.020 119.950 0.022 0.000 2.368 821 F HA 0.355 4.882 4.527 -0.000 0.000 0.315 821 F C -1.340 174.471 175.800 0.018 0.000 1.145 821 F CA -1.307 56.705 58.000 0.020 0.000 1.095 821 F CB 0.163 39.173 39.000 0.017 0.000 1.286 821 F HN 0.416 nan 8.300 nan 0.000 0.530 822 P HA 0.000 nan 4.420 nan 0.000 0.216 822 P CA 0.000 63.179 63.100 0.132 0.000 0.800 822 P CB 0.000 31.764 31.700 0.107 0.000 0.726