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 2wsu_1_B DATA FIRST_RESID 386 DATA SEQUENCE GGQQGRIPFV LPLPDGVPTG ASIVLEGTLT PSAVFFTLDL VTGPASLALH DATA SEQUENCE FNVRLPLEGE KHIVCNSREG SSNWGEEVRP QEFPFEREKP FVLVIVIQSD DATA SEQUENCE TYQITVNGKP LVDFPQRLQG ITRASLSGDL VFTRLTMYPP GDPRPTTLLP DATA SEQUENCE PPAAPLDVIP DAYVLNLPTG LTPRTLLTVT GTPTPLAEFF IVNLVYDLHY DATA SEQUENCE DSKNVALHFN VGFTSDSKGH IACNARMNGT WGSEITVSDF PFQRGKPFTL DATA SEQUENCE QILTREADFQ VLVDKQPLTQ FQYRLKELDQ IKYVHMFGHV VQTHLEHQVP DATA SEQUENCE DTPVFS 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 386 G HA2 0.000 nan 3.960 nan 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G C 0.000 174.882 174.900 -0.030 0.000 0.946 386 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 387 G N 0.515 109.297 108.800 -0.031 0.000 2.509 387 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 387 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 387 G C 1.494 176.373 174.900 -0.036 0.000 1.124 387 G CA 1.407 46.484 45.100 -0.039 0.000 0.776 387 G HN 0.503 nan 8.290 nan 0.000 0.547 388 Q N -0.390 119.393 119.800 -0.028 0.000 2.378 388 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 388 Q C 1.688 177.673 176.000 -0.026 0.000 0.954 388 Q CA 0.510 56.298 55.803 -0.025 0.000 0.901 388 Q CB 0.136 28.863 28.738 -0.019 0.000 0.981 388 Q HN 0.347 nan 8.270 nan 0.000 0.483 389 Q N -0.586 119.197 119.800 -0.028 0.000 2.280 389 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 389 Q C 0.777 176.755 176.000 -0.036 0.000 0.890 389 Q CA 0.582 56.368 55.803 -0.029 0.000 0.947 389 Q CB 1.140 29.862 28.738 -0.026 0.000 1.081 389 Q HN 0.528 nan 8.270 nan 0.000 0.502 390 G N 1.322 110.097 108.800 -0.042 0.000 2.144 390 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 390 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 390 G C 0.140 175.005 174.900 -0.059 0.000 0.988 390 G CA -0.040 45.030 45.100 -0.050 0.000 0.659 390 G HN 0.244 nan 8.290 nan 0.000 0.522 391 R N -0.202 120.263 120.500 -0.059 0.000 2.502 391 R HA 0.648 4.988 4.340 0.000 0.000 0.298 391 R C -0.818 175.436 176.300 -0.076 0.000 1.018 391 R CA -0.814 55.244 56.100 -0.070 0.000 0.899 391 R CB 0.813 31.075 30.300 -0.063 0.000 1.181 391 R HN 0.165 nan 8.270 nan 0.000 0.444 392 I N 7.253 127.767 120.570 -0.093 0.000 2.405 392 I HA 0.299 4.470 4.170 0.000 0.000 0.280 392 I C -1.525 174.500 176.117 -0.153 0.000 1.027 392 I CA -2.084 59.158 61.300 -0.097 0.000 1.161 392 I CB 2.000 39.951 38.000 -0.080 0.000 1.300 392 I HN 0.462 nan 8.210 nan 0.000 0.463 393 P HA 0.011 nan 4.420 nan 0.000 0.218 393 P C 0.774 177.661 177.300 -0.687 0.000 1.152 393 P CA 1.500 64.316 63.100 -0.472 0.000 0.826 393 P CB 0.337 31.751 31.700 -0.477 0.000 0.790 394 F N -2.326 117.568 119.950 -0.094 0.000 2.839 394 F HA 0.176 4.704 4.527 0.000 0.000 0.355 394 F C 0.525 176.212 175.800 -0.190 0.000 0.904 394 F CA 0.018 57.934 58.000 -0.140 0.000 1.098 394 F CB 0.554 39.388 39.000 -0.277 0.000 0.982 394 F HN -0.435 nan 8.300 nan 0.000 0.600 395 V N 2.797 122.697 119.914 -0.022 0.000 2.409 395 V HA 0.416 4.536 4.120 0.000 0.000 0.290 395 V C -1.219 174.866 176.094 -0.016 0.000 1.017 395 V CA -0.626 61.653 62.300 -0.035 0.000 0.841 395 V CB 1.936 33.708 31.823 -0.085 0.000 1.003 395 V HN -0.009 nan 8.190 nan 0.000 0.426 396 L N 9.130 130.353 121.223 0.000 0.000 2.283 396 L HA 0.669 5.010 4.340 0.000 0.000 0.281 396 L C -2.498 174.373 176.870 0.003 0.000 1.033 396 L CA -1.841 52.994 54.840 -0.009 0.000 0.848 396 L CB 1.353 43.403 42.059 -0.015 0.000 1.226 396 L HN 0.348 nan 8.230 nan 0.000 0.429 397 P HA 0.214 nan 4.420 nan 0.000 0.271 397 P C -0.881 176.421 177.300 0.003 0.000 1.216 397 P CA 0.165 63.270 63.100 0.008 0.000 0.776 397 P CB 0.583 32.286 31.700 0.006 0.000 0.881 398 L N 4.679 125.908 121.223 0.010 0.000 2.551 398 L HA 0.271 4.611 4.340 0.000 0.000 0.248 398 L C -1.582 175.296 176.870 0.014 0.000 1.509 398 L CA -1.213 53.632 54.840 0.009 0.000 0.842 398 L CB 1.697 43.763 42.059 0.012 0.000 1.087 398 L HN 0.268 nan 8.230 nan 0.000 0.512 399 P HA -0.066 nan 4.420 nan 0.000 0.225 399 P C 0.129 177.438 177.300 0.014 0.000 1.156 399 P CA 0.946 64.054 63.100 0.013 0.000 0.787 399 P CB 0.408 32.114 31.700 0.010 0.000 0.802 400 D N -0.115 120.293 120.400 0.013 0.000 2.525 400 D HA 0.305 4.945 4.640 0.000 0.000 0.229 400 D C 1.254 177.566 176.300 0.021 0.000 1.202 400 D CA 0.261 54.271 54.000 0.015 0.000 0.828 400 D CB 0.152 40.959 40.800 0.012 0.000 1.008 400 D HN 0.123 nan 8.370 nan 0.000 0.493 401 G N 0.053 108.868 108.800 0.024 0.000 2.796 401 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 401 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 401 G C -0.426 174.495 174.900 0.035 0.000 1.381 401 G CA -0.558 44.562 45.100 0.033 0.000 0.867 401 G HN 0.192 nan 8.290 nan 0.000 0.552 402 V N 3.227 123.170 119.914 0.048 0.000 2.326 402 V HA 0.490 4.610 4.120 0.000 0.000 0.281 402 V C -1.187 174.944 176.094 0.062 0.000 1.015 402 V CA -0.639 61.693 62.300 0.054 0.000 0.823 402 V CB 1.239 33.100 31.823 0.063 0.000 1.009 402 V HN 0.835 nan 8.190 nan 0.000 0.436 403 P HA 0.158 nan 4.420 nan 0.000 0.272 403 P C 0.118 177.453 177.300 0.059 0.000 1.230 403 P CA -0.126 63.004 63.100 0.049 0.000 0.788 403 P CB 0.411 32.134 31.700 0.039 0.000 0.949 404 T N 0.919 115.505 114.554 0.054 0.000 2.934 404 T HA 0.329 4.679 4.350 0.000 0.000 0.306 404 T C 1.367 176.099 174.700 0.055 0.000 1.042 404 T CA 1.458 63.592 62.100 0.057 0.000 1.145 404 T CB -0.260 68.635 68.868 0.044 0.000 0.982 404 T HN 0.843 nan 8.240 nan 0.000 0.544 405 G N 1.495 110.332 108.800 0.062 0.000 2.176 405 G HA2 -0.077 3.883 3.960 0.000 0.000 0.253 405 G HA3 -0.077 3.883 3.960 0.000 0.000 0.253 405 G C 0.275 175.214 174.900 0.066 0.000 0.979 405 G CA -0.043 45.091 45.100 0.057 0.000 0.641 405 G HN 1.166 nan 8.290 nan 0.000 0.530 406 A N -0.169 122.696 122.820 0.075 0.000 2.351 406 A HA 0.758 5.078 4.320 0.000 0.000 0.257 406 A C 0.611 178.252 177.584 0.094 0.000 1.087 406 A CA 0.910 52.997 52.037 0.084 0.000 0.798 406 A CB 0.703 19.747 19.000 0.074 0.000 1.033 406 A HN 1.037 nan 8.150 nan 0.000 0.488 407 S N 0.311 116.083 115.700 0.120 0.000 2.482 407 S HA 0.582 5.052 4.470 0.000 0.000 0.303 407 S C -0.556 174.127 174.600 0.139 0.000 1.091 407 S CA -0.236 58.036 58.200 0.120 0.000 1.057 407 S CB 0.917 64.183 63.200 0.111 0.000 1.031 407 S HN 0.510 nan 8.310 nan 0.000 0.485 408 I N 2.919 123.541 120.570 0.087 0.000 2.354 408 I HA 0.457 4.628 4.170 0.000 0.000 0.292 408 I C -0.852 175.311 176.117 0.076 0.000 0.989 408 I CA -0.690 60.650 61.300 0.066 0.000 1.188 408 I CB 1.558 39.566 38.000 0.014 0.000 1.342 408 I HN 0.235 nan 8.210 nan 0.000 0.457 409 V N 7.017 126.993 119.914 0.104 0.000 2.540 409 V HA 0.415 4.535 4.120 0.000 0.000 0.302 409 V C -0.553 175.575 176.094 0.057 0.000 1.035 409 V CA -0.705 61.659 62.300 0.106 0.000 0.873 409 V CB 2.068 34.019 31.823 0.213 0.000 0.992 409 V HN 0.418 nan 8.190 nan 0.000 0.428 410 L N 4.777 126.029 121.223 0.048 0.000 2.313 410 L HA 0.670 5.010 4.340 0.000 0.000 0.283 410 L C -0.259 176.572 176.870 -0.066 0.000 1.013 410 L CA 0.202 55.046 54.840 0.007 0.000 0.816 410 L CB 1.563 43.668 42.059 0.076 0.000 1.236 410 L HN 0.727 nan 8.230 nan 0.000 0.419 411 E N 3.361 123.457 120.200 -0.174 0.000 2.195 411 E HA 0.844 5.194 4.350 0.000 0.000 0.271 411 E C -0.530 175.790 176.600 -0.467 0.000 0.923 411 E CA -0.803 55.410 56.400 -0.312 0.000 0.790 411 E CB 1.992 31.588 29.700 -0.173 0.000 1.155 411 E HN 0.880 nan 8.360 nan 0.000 0.402 412 G N 0.713 109.057 108.800 -0.759 0.000 2.466 412 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 412 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 412 G C -1.286 173.260 174.900 -0.591 0.000 1.460 412 G CA -0.601 44.120 45.100 -0.631 0.000 0.791 412 G HN 0.315 nan 8.290 nan 0.000 0.505 413 T N 1.005 115.417 114.554 -0.237 0.000 2.841 413 T HA 0.534 4.884 4.350 0.000 0.000 0.285 413 T C 0.104 174.804 174.700 -0.000 0.000 0.991 413 T CA -0.371 61.706 62.100 -0.039 0.000 0.966 413 T CB 1.352 70.280 68.868 0.100 0.000 0.962 413 T HN 0.464 nan 8.240 nan 0.000 0.438 414 L N 3.582 124.884 121.223 0.130 0.000 2.416 414 L HA 0.317 4.657 4.340 0.000 0.000 0.272 414 L C 1.505 178.430 176.870 0.091 0.000 1.161 414 L CA -0.520 54.401 54.840 0.136 0.000 0.845 414 L CB 0.556 42.741 42.059 0.210 0.000 1.119 414 L HN 0.765 nan 8.230 nan 0.000 0.464 415 T N -0.188 114.422 114.554 0.094 0.000 2.813 415 T HA 0.170 4.520 4.350 0.000 0.000 0.297 415 T C -1.895 172.854 174.700 0.082 0.000 1.036 415 T CA -1.516 60.633 62.100 0.081 0.000 1.044 415 T CB 0.890 69.847 68.868 0.150 0.000 0.993 415 T HN 0.374 nan 8.240 nan 0.000 0.535 416 P HA 0.010 nan 4.420 nan 0.000 0.218 416 P C 0.895 178.230 177.300 0.058 0.000 1.149 416 P CA 0.713 63.851 63.100 0.064 0.000 0.817 416 P CB 0.031 31.765 31.700 0.056 0.000 0.785 417 S N -2.117 113.617 115.700 0.056 0.000 2.562 417 S HA 0.563 5.034 4.470 0.000 0.000 0.246 417 S C 0.619 175.220 174.600 0.001 0.000 1.056 417 S CA -0.751 57.464 58.200 0.025 0.000 1.042 417 S CB -0.634 62.582 63.200 0.027 0.000 0.822 417 S HN 0.113 nan 8.310 nan 0.000 0.465 418 A N 0.936 123.781 122.820 0.042 0.000 2.584 418 A HA 0.358 4.679 4.320 0.000 0.000 0.239 418 A C 1.184 178.774 177.584 0.009 0.000 1.043 418 A CA -0.172 51.891 52.037 0.043 0.000 0.756 418 A CB 0.030 19.083 19.000 0.088 0.000 0.963 418 A HN 0.412 nan 8.150 nan 0.000 0.511 419 V N 2.495 122.406 119.914 -0.006 0.000 2.492 419 V HA 0.221 4.341 4.120 0.000 0.000 0.241 419 V C 0.517 176.745 176.094 0.223 0.000 1.041 419 V CA 2.065 64.409 62.300 0.074 0.000 1.057 419 V CB -1.116 30.765 31.823 0.096 0.000 0.711 419 V HN 1.040 nan 8.190 nan 0.000 0.468 420 F N -0.821 119.143 119.950 0.022 0.000 2.773 420 F HA 0.652 5.179 4.527 0.000 0.000 0.314 420 F C -1.509 174.326 175.800 0.058 0.000 1.160 420 F CA -2.057 55.916 58.000 -0.047 0.000 0.920 420 F CB 1.435 40.382 39.000 -0.088 0.000 1.323 420 F HN 0.023 nan 8.300 nan 0.000 0.457 421 F N -0.663 119.110 119.950 -0.294 0.000 2.626 421 F HA 0.891 5.418 4.527 0.000 0.000 0.311 421 F C -1.631 174.180 175.800 0.019 0.000 1.088 421 F CA -0.998 56.784 58.000 -0.364 0.000 0.949 421 F CB 2.040 40.908 39.000 -0.221 0.000 1.322 421 F HN 0.629 nan 8.300 nan 0.000 0.461 422 T N 3.832 118.537 114.554 0.251 0.000 2.937 422 T HA 0.535 4.885 4.350 0.000 0.000 0.297 422 T C -1.738 173.156 174.700 0.323 0.000 0.991 422 T CA -0.370 61.823 62.100 0.156 0.000 0.990 422 T CB 1.428 70.464 68.868 0.280 0.000 0.991 422 T HN 0.784 nan 8.240 nan 0.000 0.440 423 L N 3.779 125.178 121.223 0.293 0.000 2.296 423 L HA 0.630 4.970 4.340 0.000 0.000 0.286 423 L C -1.052 175.925 176.870 0.178 0.000 1.023 423 L CA -0.198 54.812 54.840 0.283 0.000 0.812 423 L CB 0.998 43.228 42.059 0.286 0.000 1.223 423 L HN 0.460 nan 8.230 nan 0.000 0.421 424 D N 5.697 126.212 120.400 0.190 0.000 2.308 424 D HA 0.397 5.037 4.640 0.000 0.000 0.242 424 D C -0.697 175.664 176.300 0.103 0.000 1.059 424 D CA -0.017 54.083 54.000 0.167 0.000 0.830 424 D CB 2.181 43.117 40.800 0.227 0.000 1.161 424 D HN 0.457 nan 8.370 nan 0.000 0.494 425 L N 2.036 123.281 121.223 0.037 0.000 2.257 425 L HA 0.401 4.741 4.340 0.000 0.000 0.290 425 L C -0.122 176.764 176.870 0.027 0.000 1.044 425 L CA -0.876 53.958 54.840 -0.010 0.000 0.810 425 L CB 1.229 43.205 42.059 -0.138 0.000 1.193 425 L HN -0.048 nan 8.230 nan 0.000 0.425 426 V N 2.185 122.124 119.914 0.043 0.000 2.532 426 V HA 0.408 4.528 4.120 0.000 0.000 0.295 426 V C 0.305 176.422 176.094 0.039 0.000 1.041 426 V CA -0.397 61.931 62.300 0.047 0.000 0.926 426 V CB 1.895 33.753 31.823 0.059 0.000 0.992 426 V HN 0.718 nan 8.190 nan 0.000 0.457 427 T N 3.656 118.231 114.554 0.035 0.000 2.770 427 T HA 0.643 4.993 4.350 0.000 0.000 0.283 427 T C 0.588 175.300 174.700 0.020 0.000 0.988 427 T CA 0.485 62.606 62.100 0.035 0.000 0.957 427 T CB 1.064 69.961 68.868 0.047 0.000 0.930 427 T HN 1.442 nan 8.240 nan 0.000 0.443 428 G N 5.680 114.492 108.800 0.020 0.000 2.564 428 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 428 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 428 G C -1.828 173.077 174.900 0.007 0.000 1.242 428 G CA -0.054 45.053 45.100 0.011 0.000 0.951 428 G HN 0.586 nan 8.290 nan 0.000 0.564 429 P HA 0.209 nan 4.420 nan 0.000 0.214 429 P C 1.761 179.053 177.300 -0.014 0.000 1.162 429 P CA 3.302 66.398 63.100 -0.006 0.000 0.874 429 P CB -0.049 31.641 31.700 -0.017 0.000 0.784 430 A N -2.043 120.756 122.820 -0.035 0.000 2.074 430 A HA 0.239 4.559 4.320 0.000 0.000 0.200 430 A C 1.222 178.756 177.584 -0.082 0.000 1.335 430 A CA 0.179 52.178 52.037 -0.063 0.000 0.922 430 A CB -0.564 18.382 19.000 -0.089 0.000 0.972 430 A HN 0.051 nan 8.150 nan 0.000 0.475 431 S N 0.612 116.272 115.700 -0.067 0.000 2.562 431 S HA 0.431 4.901 4.470 0.000 0.000 0.281 431 S C -0.256 174.318 174.600 -0.043 0.000 1.333 431 S CA 0.098 58.253 58.200 -0.076 0.000 1.052 431 S CB 0.241 63.417 63.200 -0.040 0.000 0.884 431 S HN 0.343 nan 8.310 nan 0.000 0.506 432 L N 3.259 124.445 121.223 -0.061 0.000 2.277 432 L HA 0.367 4.707 4.340 0.000 0.000 0.284 432 L C 1.189 178.111 176.870 0.085 0.000 1.028 432 L CA -0.610 54.239 54.840 0.015 0.000 0.835 432 L CB 0.850 42.916 42.059 0.012 0.000 1.215 432 L HN 0.826 nan 8.230 nan 0.000 0.425 433 A N 4.103 126.990 122.820 0.111 0.000 1.898 433 A HA -0.011 4.309 4.320 0.000 0.000 0.216 433 A C 0.545 178.294 177.584 0.276 0.000 1.181 433 A CA 1.283 53.448 52.037 0.213 0.000 0.620 433 A CB 0.085 19.209 19.000 0.207 0.000 0.819 433 A HN 0.500 nan 8.150 nan 0.000 0.442 434 L N -1.590 119.687 121.223 0.090 0.000 2.436 434 L HA 0.565 4.905 4.340 0.000 0.000 0.268 434 L C -1.147 175.770 176.870 0.077 0.000 0.974 434 L CA -0.673 54.163 54.840 -0.008 0.000 0.826 434 L CB 1.961 43.899 42.059 -0.201 0.000 1.291 434 L HN 0.343 nan 8.230 nan 0.000 0.406 435 H N 4.441 123.511 119.070 0.001 0.000 2.595 435 H HA 0.475 5.032 4.556 0.000 0.000 0.313 435 H C -1.909 173.438 175.328 0.031 0.000 1.023 435 H CA -0.344 55.763 56.048 0.098 0.000 1.218 435 H CB 0.967 30.896 29.762 0.280 0.000 1.403 435 H HN 0.545 nan 8.280 nan 0.000 0.477 436 F N 6.424 126.143 119.950 -0.385 0.000 2.347 436 F HA 0.340 4.868 4.527 0.000 0.000 0.366 436 F C -1.076 174.407 175.800 -0.528 0.000 1.107 436 F CA -0.573 57.207 58.000 -0.365 0.000 1.058 436 F CB 0.453 39.333 39.000 -0.199 0.000 1.236 436 F HN 0.598 nan 8.300 nan 0.000 0.456 437 N N 5.736 123.881 118.700 -0.924 0.000 2.354 437 N HA 0.501 5.241 4.740 0.000 0.000 0.287 437 N C -2.076 172.898 175.510 -0.894 0.000 1.016 437 N CA -0.357 52.210 53.050 -0.805 0.000 0.871 437 N CB 2.167 40.298 38.487 -0.594 0.000 1.299 437 N HN 0.385 nan 8.380 nan 0.000 0.482 438 V N 3.942 123.278 119.914 -0.963 0.000 2.448 438 V HA 0.481 4.601 4.120 0.000 0.000 0.295 438 V C -0.223 175.622 176.094 -0.416 0.000 1.025 438 V CA -0.675 61.129 62.300 -0.825 0.000 0.859 438 V CB 1.368 32.334 31.823 -1.427 0.000 0.988 438 V HN 0.598 nan 8.190 nan 0.000 0.431 439 R N 4.906 125.305 120.500 -0.167 0.000 2.288 439 R HA 0.537 4.877 4.340 0.000 0.000 0.326 439 R C -0.982 175.343 176.300 0.042 0.000 0.959 439 R CA -0.773 55.277 56.100 -0.084 0.000 0.834 439 R CB 1.309 31.521 30.300 -0.146 0.000 1.157 439 R HN 0.439 nan 8.270 nan 0.000 0.470 440 L N 3.895 125.166 121.223 0.079 0.000 2.452 440 L HA 0.251 4.591 4.340 0.000 0.000 0.267 440 L C -1.829 174.992 176.870 -0.082 0.000 1.188 440 L CA -1.967 52.925 54.840 0.087 0.000 0.821 440 L CB -0.032 42.099 42.059 0.119 0.000 1.102 440 L HN 0.306 nan 8.230 nan 0.000 0.470 441 P HA 0.089 nan 4.420 nan 0.000 0.262 441 P C -0.718 176.501 177.300 -0.137 0.000 1.182 441 P CA 0.035 63.016 63.100 -0.199 0.000 0.761 441 P CB 0.467 32.064 31.700 -0.171 0.000 0.795 442 L N 3.280 124.413 121.223 -0.149 0.000 2.482 442 L HA 0.259 4.599 4.340 0.000 0.000 0.269 442 L C -0.054 176.750 176.870 -0.111 0.000 0.967 442 L CA -0.233 54.513 54.840 -0.157 0.000 0.851 442 L CB 0.674 42.574 42.059 -0.265 0.000 1.242 442 L HN 0.471 nan 8.230 nan 0.000 0.404 443 E N 4.076 124.228 120.200 -0.081 0.000 2.269 443 E HA -0.251 4.100 4.350 0.000 0.000 0.223 443 E C 1.137 177.704 176.600 -0.055 0.000 1.244 443 E CA 0.818 57.192 56.400 -0.043 0.000 0.713 443 E CB -1.341 28.355 29.700 -0.007 0.000 1.178 443 E HN 1.265 nan 8.360 nan 0.000 0.370 444 G N 0.235 108.986 108.800 -0.081 0.000 2.347 444 G HA2 -0.429 3.531 3.960 0.000 0.000 0.247 444 G HA3 -0.429 3.531 3.960 0.000 0.000 0.247 444 G C 0.164 174.964 174.900 -0.167 0.000 1.037 444 G CA 0.497 45.535 45.100 -0.104 0.000 0.622 444 G HN 0.488 nan 8.290 nan 0.000 0.521 445 E N 1.577 121.679 120.200 -0.162 0.000 2.259 445 E HA 0.508 4.858 4.350 0.000 0.000 0.281 445 E C 0.360 176.726 176.600 -0.391 0.000 1.037 445 E CA -0.288 55.965 56.400 -0.246 0.000 0.854 445 E CB 0.275 29.914 29.700 -0.102 0.000 1.051 445 E HN 0.615 nan 8.360 nan 0.000 0.409 446 K N 3.485 123.476 120.400 -0.681 0.000 2.509 446 K HA 0.519 4.839 4.320 0.000 0.000 0.266 446 K C -1.152 174.854 176.600 -0.991 0.000 0.987 446 K CA -0.965 54.847 56.287 -0.793 0.000 0.868 446 K CB 1.935 33.745 32.500 -1.151 0.000 1.421 446 K HN 0.468 nan 8.250 nan 0.000 0.444 447 H N 0.561 119.518 119.070 -0.190 0.000 3.085 447 H HA 0.381 4.937 4.556 0.000 0.000 0.356 447 H C -1.092 174.266 175.328 0.050 0.000 1.178 447 H CA -0.677 55.343 56.048 -0.048 0.000 1.214 447 H CB 1.679 31.377 29.762 -0.107 0.000 1.881 447 H HN 0.512 nan 8.280 nan 0.000 0.538 448 I N 2.384 123.044 120.570 0.151 0.000 2.404 448 I HA 0.367 4.537 4.170 0.000 0.000 0.293 448 I C -0.245 175.771 176.117 -0.168 0.000 0.992 448 I CA -0.962 60.264 61.300 -0.124 0.000 1.149 448 I CB 1.980 39.897 38.000 -0.138 0.000 1.315 448 I HN 0.111 nan 8.210 nan 0.000 0.446 449 V N 5.336 125.056 119.914 -0.323 0.000 2.525 449 V HA 0.359 4.479 4.120 0.000 0.000 0.299 449 V C -0.600 175.349 176.094 -0.241 0.000 1.034 449 V CA -0.523 61.649 62.300 -0.213 0.000 0.863 449 V CB 1.642 33.346 31.823 -0.198 0.000 0.999 449 V HN 0.822 nan 8.190 nan 0.000 0.423 450 C N 4.617 123.860 119.300 -0.094 0.000 2.417 450 C HA 0.863 5.324 4.460 0.000 0.000 0.324 450 C C 0.192 175.229 174.990 0.078 0.000 1.240 450 C CA -0.507 58.454 59.018 -0.096 0.000 1.632 450 C CB 1.203 28.899 27.740 -0.073 0.000 2.241 450 C HN 0.937 nan 8.230 nan 0.000 0.499 451 N N 0.033 118.746 118.700 0.022 0.000 3.179 451 N HA 0.566 5.306 4.740 0.000 0.000 0.250 451 N C -1.192 174.545 175.510 0.378 0.000 1.507 451 N CA -0.142 53.131 53.050 0.372 0.000 0.883 451 N CB 2.127 40.840 38.487 0.377 0.000 1.435 451 N HN 0.825 nan 8.380 nan 0.000 0.532 452 S N -0.255 115.758 115.700 0.523 0.000 2.671 452 S HA 0.787 5.257 4.470 0.000 0.000 0.299 452 S C -0.848 173.881 174.600 0.215 0.000 1.116 452 S CA -0.798 57.620 58.200 0.363 0.000 0.912 452 S CB 2.713 66.156 63.200 0.405 0.000 1.130 452 S HN 0.644 nan 8.310 nan 0.000 0.501 453 R N 0.133 120.613 120.500 -0.033 0.000 2.548 453 R HA 0.320 4.660 4.340 0.000 0.000 0.280 453 R C -1.588 174.586 176.300 -0.210 0.000 1.061 453 R CA -0.250 55.654 56.100 -0.327 0.000 0.915 453 R CB 1.760 31.473 30.300 -0.979 0.000 1.210 453 R HN 0.856 nan 8.270 nan 0.000 0.442 454 E N 2.223 122.318 120.200 -0.174 0.000 2.130 454 E HA 0.326 4.676 4.350 0.000 0.000 0.284 454 E C 0.333 176.837 176.600 -0.161 0.000 1.018 454 E CA 0.377 56.707 56.400 -0.117 0.000 0.817 454 E CB 1.496 31.158 29.700 -0.064 0.000 1.078 454 E HN 0.908 nan 8.360 nan 0.000 0.396 455 G N 2.705 111.421 108.800 -0.139 0.000 2.552 455 G HA2 -0.365 3.595 3.960 0.000 0.000 0.265 455 G HA3 -0.365 3.595 3.960 0.000 0.000 0.265 455 G C 0.817 175.588 174.900 -0.214 0.000 1.234 455 G CA 0.191 45.205 45.100 -0.143 0.000 0.944 455 G HN 0.640 nan 8.290 nan 0.000 0.568 456 S N -1.556 114.025 115.700 -0.198 0.000 2.503 456 S HA 0.413 4.883 4.470 0.000 0.000 0.217 456 S C 1.814 176.241 174.600 -0.288 0.000 0.999 456 S CA 1.562 59.628 58.200 -0.224 0.000 0.914 456 S CB 0.507 63.614 63.200 -0.154 0.000 0.782 456 S HN 1.171 nan 8.310 nan 0.000 0.520 457 S N 1.046 116.576 115.700 -0.283 0.000 2.727 457 S HA 0.287 4.758 4.470 0.000 0.000 0.249 457 S C 0.258 174.693 174.600 -0.275 0.000 1.079 457 S CA -0.435 57.626 58.200 -0.231 0.000 0.912 457 S CB -0.178 62.966 63.200 -0.093 0.000 0.861 457 S HN 0.467 nan 8.310 nan 0.000 0.484 458 N N 1.715 120.260 118.700 -0.258 0.000 2.508 458 N HA 0.152 4.892 4.740 0.000 0.000 0.253 458 N C -1.394 174.024 175.510 -0.152 0.000 1.145 458 N CA -0.191 52.780 53.050 -0.131 0.000 0.973 458 N CB -0.167 38.274 38.487 -0.077 0.000 1.305 458 N HN 0.239 nan 8.380 nan 0.000 0.506 459 W N 1.795 123.088 121.300 -0.012 0.000 2.202 459 W HA 0.415 5.075 4.660 0.000 0.000 0.332 459 W C 1.462 177.997 176.519 0.028 0.000 1.263 459 W CA -0.443 56.902 57.345 -0.001 0.000 1.223 459 W CB 0.706 30.153 29.460 -0.022 0.000 1.128 459 W HN 0.385 nan 8.180 nan 0.000 0.573 460 G N 0.701 109.700 108.800 0.330 0.000 2.582 460 G HA2 0.227 4.187 3.960 0.000 0.000 0.232 460 G HA3 0.227 4.187 3.960 0.000 0.000 0.232 460 G C -0.989 174.039 174.900 0.214 0.000 1.458 460 G CA -0.612 44.625 45.100 0.229 0.000 1.062 460 G HN 0.395 nan 8.290 nan 0.000 0.566 461 E N 0.072 120.371 120.200 0.166 0.000 2.223 461 E HA 0.192 4.543 4.350 0.000 0.000 0.282 461 E C 0.107 176.815 176.600 0.180 0.000 1.046 461 E CA -0.185 56.291 56.400 0.127 0.000 0.857 461 E CB 0.581 30.322 29.700 0.068 0.000 1.055 461 E HN 0.377 nan 8.360 nan 0.000 0.409 462 E N 3.343 123.622 120.200 0.131 0.000 2.324 462 E HA 0.161 4.511 4.350 0.000 0.000 0.271 462 E C -1.085 175.589 176.600 0.123 0.000 1.028 462 E CA -0.380 56.090 56.400 0.116 0.000 0.890 462 E CB 0.643 30.348 29.700 0.009 0.000 1.004 462 E HN 0.291 nan 8.360 nan 0.000 0.431 463 V N 6.368 126.395 119.914 0.188 0.000 2.409 463 V HA 0.363 4.483 4.120 0.000 0.000 0.291 463 V C -0.145 176.019 176.094 0.117 0.000 1.020 463 V CA -0.675 61.731 62.300 0.178 0.000 0.848 463 V CB 1.506 33.515 31.823 0.310 0.000 0.990 463 V HN 0.672 nan 8.190 nan 0.000 0.430 464 R N 4.586 125.135 120.500 0.080 0.000 2.335 464 R HA 0.413 4.754 4.340 0.000 0.000 0.302 464 R C -2.650 173.699 176.300 0.082 0.000 1.147 464 R CA -1.658 54.478 56.100 0.059 0.000 1.111 464 R CB 1.241 31.568 30.300 0.044 0.000 1.122 464 R HN 0.482 nan 8.270 nan 0.000 0.557 465 P HA -0.049 nan 4.420 nan 0.000 0.265 465 P C 0.117 177.480 177.300 0.105 0.000 1.187 465 P CA 0.107 63.270 63.100 0.105 0.000 0.766 465 P CB 0.792 32.566 31.700 0.124 0.000 0.820 466 Q N 0.337 120.191 119.800 0.091 0.000 2.331 466 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 466 Q C 0.019 176.079 176.000 0.100 0.000 0.944 466 Q CA 0.668 56.521 55.803 0.083 0.000 0.892 466 Q CB 0.162 28.935 28.738 0.059 0.000 0.983 466 Q HN 0.626 nan 8.270 nan 0.000 0.482 467 E N 0.348 120.609 120.200 0.102 0.000 2.343 467 E HA 0.247 4.597 4.350 0.000 0.000 0.269 467 E C -1.259 175.442 176.600 0.170 0.000 1.047 467 E CA -0.216 56.246 56.400 0.102 0.000 0.874 467 E CB 0.805 30.535 29.700 0.050 0.000 1.033 467 E HN -0.016 nan 8.360 nan 0.000 0.409 468 F N 3.894 123.839 119.950 -0.008 0.000 2.824 468 F HA 0.292 4.820 4.527 0.000 0.000 0.375 468 F C -1.950 173.817 175.800 -0.056 0.000 1.190 468 F CA -1.946 56.063 58.000 0.015 0.000 1.180 468 F CB 1.527 40.541 39.000 0.024 0.000 1.477 468 F HN 0.344 nan 8.300 nan 0.000 0.542 469 P HA 0.112 nan 4.420 nan 0.000 0.253 469 P C -0.561 176.350 177.300 -0.648 0.000 1.260 469 P CA 0.434 63.219 63.100 -0.525 0.000 0.800 469 P CB -0.142 31.173 31.700 -0.643 0.000 1.162 470 F N 0.495 120.227 119.950 -0.363 0.000 2.483 470 F HA 0.612 5.140 4.527 0.000 0.000 0.329 470 F C 0.713 176.558 175.800 0.075 0.000 1.064 470 F CA -0.923 56.940 58.000 -0.229 0.000 0.986 470 F CB 1.622 40.359 39.000 -0.439 0.000 1.218 470 F HN -0.226 nan 8.300 nan 0.000 0.484 471 E N 1.124 121.519 120.200 0.325 0.000 2.347 471 E HA 0.291 4.641 4.350 0.000 0.000 0.285 471 E C -1.171 175.570 176.600 0.235 0.000 0.925 471 E CA -0.873 55.686 56.400 0.265 0.000 0.779 471 E CB 1.326 31.138 29.700 0.187 0.000 1.233 471 E HN 0.568 nan 8.360 nan 0.000 0.414 472 R N 2.700 123.319 120.500 0.197 0.000 2.638 472 R HA -0.023 4.317 4.340 0.000 0.000 0.268 472 R C -0.004 176.377 176.300 0.134 0.000 1.006 472 R CA 1.337 57.530 56.100 0.155 0.000 1.088 472 R CB 0.106 30.475 30.300 0.115 0.000 0.950 472 R HN 0.801 nan 8.270 nan 0.000 0.419 473 E N -1.105 119.168 120.200 0.122 0.000 3.916 473 E HA -0.210 4.140 4.350 0.000 0.000 0.331 473 E C -0.635 176.038 176.600 0.122 0.000 0.729 473 E CA 1.153 57.617 56.400 0.107 0.000 1.222 473 E CB -0.574 29.180 29.700 0.089 0.000 1.633 473 E HN 0.439 nan 8.360 nan 0.000 0.437 474 K N 1.016 121.507 120.400 0.152 0.000 2.221 474 K HA 0.386 4.706 4.320 0.000 0.000 0.258 474 K C -2.487 174.229 176.600 0.192 0.000 0.944 474 K CA -2.172 54.210 56.287 0.157 0.000 0.823 474 K CB 1.737 34.332 32.500 0.158 0.000 1.113 474 K HN -0.103 nan 8.250 nan 0.000 0.431 475 P HA 0.230 nan 4.420 nan 0.000 0.275 475 P C -0.828 176.568 177.300 0.160 0.000 1.228 475 P CA -0.234 62.910 63.100 0.073 0.000 0.786 475 P CB 0.366 32.083 31.700 0.028 0.000 0.927 476 F N -0.109 119.869 119.950 0.046 0.000 2.650 476 F HA 0.757 5.284 4.527 0.000 0.000 0.320 476 F C -1.542 174.269 175.800 0.018 0.000 1.091 476 F CA -1.510 56.513 58.000 0.038 0.000 0.962 476 F CB 1.022 40.087 39.000 0.109 0.000 1.363 476 F HN 0.009 nan 8.300 nan 0.000 0.482 477 V N 2.784 122.858 119.914 0.266 0.000 2.443 477 V HA 0.458 4.578 4.120 0.000 0.000 0.293 477 V C -0.912 175.351 176.094 0.283 0.000 1.021 477 V CA -0.635 61.759 62.300 0.156 0.000 0.848 477 V CB 1.498 33.351 31.823 0.051 0.000 0.998 477 V HN 0.905 nan 8.190 nan 0.000 0.424 478 L N 6.215 127.630 121.223 0.320 0.000 2.305 478 L HA 0.811 5.151 4.340 0.000 0.000 0.284 478 L C -1.136 175.782 176.870 0.080 0.000 1.013 478 L CA -0.368 54.603 54.840 0.219 0.000 0.819 478 L CB 1.614 43.861 42.059 0.314 0.000 1.227 478 L HN 0.475 nan 8.230 nan 0.000 0.417 479 V N 6.406 126.333 119.914 0.021 0.000 2.540 479 V HA 0.474 4.594 4.120 0.000 0.000 0.302 479 V C -0.089 175.996 176.094 -0.016 0.000 1.035 479 V CA -0.383 61.922 62.300 0.009 0.000 0.873 479 V CB 1.842 33.667 31.823 0.004 0.000 0.992 479 V HN 0.597 nan 8.190 nan 0.000 0.428 480 I N 4.880 125.446 120.570 -0.007 0.000 2.420 480 I HA 0.391 4.561 4.170 0.000 0.000 0.282 480 I C -0.525 175.624 176.117 0.053 0.000 1.019 480 I CA -0.731 60.571 61.300 0.003 0.000 1.130 480 I CB 1.886 39.853 38.000 -0.055 0.000 1.262 480 I HN 0.273 nan 8.210 nan 0.000 0.454 481 V N 7.244 127.207 119.914 0.082 0.000 2.432 481 V HA 0.234 4.354 4.120 0.000 0.000 0.275 481 V C 0.248 176.438 176.094 0.159 0.000 1.043 481 V CA -0.405 61.953 62.300 0.097 0.000 0.925 481 V CB 1.473 33.339 31.823 0.071 0.000 0.985 481 V HN 0.419 nan 8.190 nan 0.000 0.466 482 I N 6.014 126.682 120.570 0.164 0.000 2.260 482 I HA 0.201 4.372 4.170 0.000 0.000 0.297 482 I C 0.782 176.988 176.117 0.149 0.000 1.143 482 I CA 0.415 61.855 61.300 0.234 0.000 1.271 482 I CB 0.138 38.264 38.000 0.210 0.000 1.461 482 I HN 0.612 nan 8.210 nan 0.000 0.530 483 Q N 2.695 122.567 119.800 0.120 0.000 2.247 483 Q HA 0.319 4.659 4.340 0.000 0.000 0.184 483 Q C 1.475 177.498 176.000 0.038 0.000 1.067 483 Q CA -0.206 55.634 55.803 0.061 0.000 1.115 483 Q CB 0.306 29.068 28.738 0.039 0.000 1.147 483 Q HN 0.484 nan 8.270 nan 0.000 0.599 484 S N 0.797 116.506 115.700 0.016 0.000 2.348 484 S HA -0.128 4.342 4.470 0.000 0.000 0.221 484 S C 0.639 175.222 174.600 -0.029 0.000 1.033 484 S CA 1.743 59.944 58.200 0.003 0.000 1.010 484 S CB -0.006 63.194 63.200 0.000 0.000 0.891 484 S HN 0.468 nan 8.310 nan 0.000 0.442 485 D N -0.555 119.812 120.400 -0.055 0.000 2.469 485 D HA 0.232 4.872 4.640 0.000 0.000 0.213 485 D C 0.347 176.543 176.300 -0.173 0.000 1.135 485 D CA 0.286 54.228 54.000 -0.096 0.000 0.834 485 D CB 0.929 41.688 40.800 -0.068 0.000 1.009 485 D HN 0.263 nan 8.370 nan 0.000 0.507 486 T N -0.603 113.843 114.554 -0.179 0.000 2.868 486 T HA 0.416 4.766 4.350 0.000 0.000 0.306 486 T C -1.922 172.678 174.700 -0.167 0.000 1.224 486 T CA -0.548 61.424 62.100 -0.214 0.000 1.012 486 T CB 0.967 69.795 68.868 -0.066 0.000 1.221 486 T HN -0.254 nan 8.240 nan 0.000 0.499 487 Y N 2.443 122.834 120.300 0.151 0.000 2.353 487 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 487 Y C 0.693 176.669 175.900 0.126 0.000 0.972 487 Y CA -1.026 57.159 58.100 0.142 0.000 1.157 487 Y CB 1.027 39.595 38.460 0.180 0.000 1.157 487 Y HN 0.438 nan 8.280 nan 0.000 0.495 488 Q N 4.281 124.214 119.800 0.222 0.000 2.360 488 Q HA 0.482 4.822 4.340 0.000 0.000 0.254 488 Q C -0.722 175.342 176.000 0.107 0.000 0.975 488 Q CA -0.207 55.681 55.803 0.141 0.000 0.912 488 Q CB 1.331 30.124 28.738 0.092 0.000 1.212 488 Q HN 0.634 nan 8.270 nan 0.000 0.452 489 I N 2.008 122.639 120.570 0.101 0.000 2.359 489 I HA 0.340 4.510 4.170 0.000 0.000 0.294 489 I C 0.038 176.169 176.117 0.023 0.000 0.987 489 I CA -0.287 61.032 61.300 0.031 0.000 1.225 489 I CB 1.693 39.700 38.000 0.010 0.000 1.366 489 I HN 0.438 nan 8.210 nan 0.000 0.466 490 T N 5.277 119.826 114.554 -0.008 0.000 2.900 490 T HA 0.593 4.943 4.350 0.000 0.000 0.295 490 T C -0.710 173.974 174.700 -0.026 0.000 1.044 490 T CA -0.463 61.631 62.100 -0.010 0.000 0.995 490 T CB 2.419 71.284 68.868 -0.004 0.000 1.072 490 T HN 0.205 nan 8.240 nan 0.000 0.473 491 V N 3.892 123.775 119.914 -0.052 0.000 2.577 491 V HA 0.380 4.500 4.120 0.000 0.000 0.303 491 V C -0.281 175.769 176.094 -0.074 0.000 1.042 491 V CA -1.138 61.111 62.300 -0.084 0.000 0.872 491 V CB 1.672 33.329 31.823 -0.277 0.000 0.998 491 V HN 1.002 nan 8.190 nan 0.000 0.423 492 N N 3.737 122.428 118.700 -0.015 0.000 2.716 492 N HA -0.224 4.516 4.740 0.000 0.000 0.250 492 N C 1.167 176.663 175.510 -0.022 0.000 1.033 492 N CA 1.692 54.737 53.050 -0.009 0.000 0.727 492 N CB -1.038 37.437 38.487 -0.020 0.000 0.950 492 N HN 1.639 nan 8.380 nan 0.000 0.541 493 G N -1.470 107.318 108.800 -0.020 0.000 2.176 493 G HA2 -0.351 3.609 3.960 0.000 0.000 0.253 493 G HA3 -0.351 3.609 3.960 0.000 0.000 0.253 493 G C -0.044 174.843 174.900 -0.021 0.000 0.979 493 G CA 0.715 45.802 45.100 -0.021 0.000 0.641 493 G HN 0.630 nan 8.290 nan 0.000 0.530 494 K N 0.921 121.304 120.400 -0.029 0.000 2.345 494 K HA 0.556 4.876 4.320 0.000 0.000 0.255 494 K C -2.730 173.858 176.600 -0.021 0.000 0.934 494 K CA -2.371 53.901 56.287 -0.025 0.000 0.801 494 K CB 2.344 34.823 32.500 -0.034 0.000 1.137 494 K HN -0.048 nan 8.250 nan 0.000 0.424 495 P HA -0.017 nan 4.420 nan 0.000 0.268 495 P C -0.302 177.009 177.300 0.018 0.000 1.205 495 P CA -0.305 62.802 63.100 0.012 0.000 0.771 495 P CB 0.740 32.453 31.700 0.022 0.000 0.858 496 L N 4.815 126.062 121.223 0.039 0.000 2.453 496 L HA 0.447 4.787 4.340 0.000 0.000 0.190 496 L C 0.066 177.000 176.870 0.106 0.000 1.093 496 L CA 1.042 55.919 54.840 0.063 0.000 0.834 496 L CB 0.336 42.447 42.059 0.088 0.000 1.090 496 L HN 0.256 nan 8.230 nan 0.000 0.489 497 V N -0.356 119.641 119.914 0.138 0.000 3.098 497 V HA 0.455 4.575 4.120 0.000 0.000 0.294 497 V C -2.021 174.183 176.094 0.183 0.000 1.351 497 V CA -0.827 61.575 62.300 0.168 0.000 0.999 497 V CB 2.139 34.100 31.823 0.230 0.000 1.104 497 V HN 0.225 nan 8.190 nan 0.000 0.438 498 D N 4.233 124.735 120.400 0.169 0.000 2.303 498 D HA 0.439 5.079 4.640 0.000 0.000 0.236 498 D C -1.111 175.322 176.300 0.223 0.000 1.068 498 D CA 0.354 54.457 54.000 0.171 0.000 0.830 498 D CB 1.639 42.495 40.800 0.093 0.000 1.109 498 D HN 0.437 nan 8.370 nan 0.000 0.496 499 F N 4.272 124.298 119.950 0.127 0.000 2.458 499 F HA 0.419 4.947 4.527 0.000 0.000 0.336 499 F C -2.269 173.544 175.800 0.022 0.000 1.114 499 F CA -2.355 55.727 58.000 0.137 0.000 0.987 499 F CB 1.865 41.021 39.000 0.260 0.000 1.130 499 F HN 0.084 nan 8.300 nan 0.000 0.458 500 P HA 0.037 nan 4.420 nan 0.000 0.276 500 P C -1.466 175.635 177.300 -0.331 0.000 1.230 500 P CA -0.167 62.699 63.100 -0.390 0.000 0.776 500 P CB 0.829 32.293 31.700 -0.393 0.000 0.888 501 Q N 2.510 122.084 119.800 -0.376 0.000 2.244 501 Q HA 0.037 4.377 4.340 0.000 0.000 0.278 501 Q C 1.083 177.037 176.000 -0.077 0.000 1.093 501 Q CA 0.488 56.123 55.803 -0.280 0.000 0.916 501 Q CB 0.634 29.191 28.738 -0.302 0.000 1.159 501 Q HN 0.422 nan 8.270 nan 0.000 0.384 502 R N 1.848 122.385 120.500 0.063 0.000 2.279 502 R HA 0.264 4.604 4.340 0.000 0.000 0.195 502 R C 0.018 176.365 176.300 0.079 0.000 0.905 502 R CA 0.308 56.445 56.100 0.060 0.000 1.044 502 R CB 0.690 31.054 30.300 0.106 0.000 1.056 502 R HN 0.433 nan 8.270 nan 0.000 0.535 503 L N 0.358 121.656 121.223 0.126 0.000 2.388 503 L HA 0.415 4.755 4.340 0.000 0.000 0.264 503 L C -0.837 176.110 176.870 0.128 0.000 0.998 503 L CA -0.787 54.119 54.840 0.110 0.000 0.817 503 L CB 2.500 44.630 42.059 0.118 0.000 1.338 503 L HN -0.068 nan 8.230 nan 0.000 0.414 504 Q N 0.522 120.376 119.800 0.091 0.000 2.257 504 Q HA 0.611 4.951 4.340 0.000 0.000 0.262 504 Q C 0.076 176.128 176.000 0.087 0.000 0.997 504 Q CA -0.001 55.857 55.803 0.091 0.000 0.873 504 Q CB 1.939 30.712 28.738 0.058 0.000 1.312 504 Q HN 0.840 nan 8.270 nan 0.000 0.450 505 G N 3.078 111.934 108.800 0.094 0.000 2.742 505 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 505 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 505 G C -0.374 174.566 174.900 0.067 0.000 1.143 505 G CA -0.428 44.714 45.100 0.070 0.000 1.064 505 G HN 0.589 nan 8.290 nan 0.000 0.529 506 I N 0.996 121.613 120.570 0.078 0.000 2.683 506 I HA 0.208 4.378 4.170 0.000 0.000 0.286 506 I C 1.814 177.955 176.117 0.040 0.000 1.175 506 I CA 1.345 62.678 61.300 0.055 0.000 1.429 506 I CB 0.885 38.910 38.000 0.043 0.000 1.371 506 I HN 0.497 nan 8.210 nan 0.000 0.569 507 T N 2.979 117.554 114.554 0.034 0.000 2.958 507 T HA 0.258 4.608 4.350 0.000 0.000 0.256 507 T C 0.381 175.098 174.700 0.029 0.000 0.983 507 T CA -0.477 61.641 62.100 0.030 0.000 0.924 507 T CB 0.308 69.193 68.868 0.028 0.000 1.136 507 T HN 0.726 nan 8.240 nan 0.000 0.506 508 R N -0.122 120.398 120.500 0.033 0.000 2.712 508 R HA 0.763 5.103 4.340 0.000 0.000 0.272 508 R C -2.052 174.272 176.300 0.041 0.000 1.032 508 R CA -1.037 55.084 56.100 0.036 0.000 0.874 508 R CB 0.859 31.187 30.300 0.045 0.000 1.256 508 R HN 0.085 nan 8.270 nan 0.000 0.468 509 A N 0.883 123.727 122.820 0.041 0.000 2.304 509 A HA 0.640 4.960 4.320 0.000 0.000 0.323 509 A C -0.797 176.843 177.584 0.095 0.000 1.195 509 A CA -0.587 51.484 52.037 0.057 0.000 0.826 509 A CB 1.652 20.673 19.000 0.034 0.000 1.184 509 A HN 0.596 nan 8.150 nan 0.000 0.496 510 S N 1.764 117.555 115.700 0.152 0.000 2.647 510 S HA 0.585 5.055 4.470 0.000 0.000 0.300 510 S C -1.214 173.582 174.600 0.326 0.000 1.129 510 S CA -0.468 57.874 58.200 0.236 0.000 1.029 510 S CB 0.663 64.037 63.200 0.290 0.000 1.007 510 S HN 0.967 nan 8.310 nan 0.000 0.484 511 L N 5.032 126.492 121.223 0.395 0.000 2.325 511 L HA 0.892 5.232 4.340 0.000 0.000 0.278 511 L C -0.467 176.777 176.870 0.624 0.000 1.023 511 L CA 0.265 55.386 54.840 0.467 0.000 0.811 511 L CB 1.884 44.181 42.059 0.397 0.000 1.249 511 L HN 0.765 nan 8.230 nan 0.000 0.431 512 S N 2.282 118.288 115.700 0.509 0.000 2.579 512 S HA 1.029 5.499 4.470 0.000 0.000 0.272 512 S C -0.330 174.354 174.600 0.140 0.000 1.141 512 S CA -0.158 58.281 58.200 0.398 0.000 0.843 512 S CB 1.457 65.046 63.200 0.649 0.000 1.122 512 S HN 1.734 nan 8.310 nan 0.000 0.468 513 G N 0.856 109.554 108.800 -0.169 0.000 2.331 513 G HA2 0.093 4.053 3.960 0.000 0.000 0.479 513 G HA3 0.093 4.053 3.960 0.000 0.000 0.479 513 G C -1.814 172.704 174.900 -0.637 0.000 1.262 513 G CA -0.471 44.137 45.100 -0.821 0.000 1.029 513 G HN 0.737 nan 8.290 nan 0.000 0.487 514 D N 1.408 121.473 120.400 -0.559 0.000 2.896 514 D HA 0.365 5.005 4.640 0.000 0.000 0.240 514 D C 0.269 176.548 176.300 -0.034 0.000 1.193 514 D CA 0.500 54.288 54.000 -0.353 0.000 0.983 514 D CB 0.049 40.799 40.800 -0.082 0.000 1.074 514 D HN 0.340 nan 8.370 nan 0.000 0.496 515 L N 0.568 121.789 121.223 -0.003 0.000 2.365 515 L HA 0.515 4.855 4.340 0.000 0.000 0.273 515 L C 0.214 177.163 176.870 0.132 0.000 1.000 515 L CA -1.168 53.698 54.840 0.043 0.000 0.819 515 L CB 2.177 44.190 42.059 -0.077 0.000 1.284 515 L HN -0.106 nan 8.230 nan 0.000 0.418 516 V N -0.961 118.894 119.914 -0.099 0.000 3.113 516 V HA 0.597 4.717 4.120 0.000 0.000 0.316 516 V C 0.101 175.984 176.094 -0.351 0.000 1.125 516 V CA -0.859 61.244 62.300 -0.329 0.000 1.026 516 V CB 1.597 32.985 31.823 -0.724 0.000 1.080 516 V HN 0.793 nan 8.190 nan 0.000 0.444 517 F N -0.200 119.694 119.950 -0.093 0.000 3.074 517 F HA -0.186 4.341 4.527 0.000 0.000 0.287 517 F C 0.881 176.564 175.800 -0.196 0.000 0.932 517 F CA 0.424 58.345 58.000 -0.131 0.000 0.995 517 F CB -1.978 36.956 39.000 -0.111 0.000 0.966 517 F HN 0.943 nan 8.300 nan 0.000 0.721 518 T N -0.870 113.609 114.554 -0.125 0.000 2.913 518 T HA 0.667 5.017 4.350 0.000 0.000 0.287 518 T C -0.157 174.415 174.700 -0.214 0.000 1.008 518 T CA -0.712 61.243 62.100 -0.241 0.000 1.067 518 T CB 2.715 71.345 68.868 -0.397 0.000 0.996 518 T HN 0.466 nan 8.240 nan 0.000 0.513 519 R N 1.818 122.204 120.500 -0.190 0.000 2.515 519 R HA 0.507 4.847 4.340 0.000 0.000 0.278 519 R C -1.704 174.527 176.300 -0.116 0.000 1.107 519 R CA -0.709 55.305 56.100 -0.144 0.000 0.945 519 R CB 1.341 31.579 30.300 -0.104 0.000 1.219 519 R HN 0.723 nan 8.270 nan 0.000 0.434 520 L N 2.995 124.157 121.223 -0.102 0.000 2.317 520 L HA 0.618 4.958 4.340 0.000 0.000 0.281 520 L C -0.483 176.342 176.870 -0.075 0.000 1.024 520 L CA -0.471 54.331 54.840 -0.065 0.000 0.810 520 L CB 2.360 44.390 42.059 -0.048 0.000 1.240 520 L HN 0.672 nan 8.230 nan 0.000 0.427 521 T N 2.977 117.491 114.554 -0.067 0.000 2.916 521 T HA 0.464 4.815 4.350 0.000 0.000 0.305 521 T C -0.819 173.801 174.700 -0.134 0.000 1.119 521 T CA -0.552 61.454 62.100 -0.158 0.000 1.008 521 T CB 2.204 70.921 68.868 -0.252 0.000 1.129 521 T HN 0.459 nan 8.240 nan 0.000 0.480 522 M N 2.914 122.392 119.600 -0.203 0.000 2.243 522 M HA 0.524 5.004 4.480 0.000 0.000 0.324 522 M C -1.831 174.330 176.300 -0.231 0.000 1.031 522 M CA -0.740 54.492 55.300 -0.114 0.000 0.949 522 M CB 1.046 33.614 32.600 -0.054 0.000 1.615 522 M HN 0.690 nan 8.290 nan 0.000 0.430 523 Y N 5.502 125.801 120.300 -0.002 0.000 2.342 523 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 523 Y C -1.974 173.930 175.900 0.006 0.000 1.067 523 Y CA -1.680 56.420 58.100 -0.000 0.000 1.128 523 Y CB 0.765 39.224 38.460 -0.001 0.000 1.200 523 Y HN 0.499 nan 8.280 nan 0.000 0.464 524 P HA 0.157 nan 4.420 nan 0.000 0.274 524 P C -2.694 174.659 177.300 0.087 0.000 1.256 524 P CA -1.793 61.359 63.100 0.087 0.000 0.795 524 P CB 0.152 31.887 31.700 0.059 0.000 1.038 525 P HA 0.006 nan 4.420 nan 0.000 0.263 525 P C 1.004 178.330 177.300 0.043 0.000 1.175 525 P CA 1.623 64.753 63.100 0.050 0.000 0.761 525 P CB -0.439 31.285 31.700 0.040 0.000 0.794 526 G N 1.465 110.285 108.800 0.034 0.000 2.148 526 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 526 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 526 G C 0.077 174.988 174.900 0.019 0.000 0.981 526 G CA -0.126 44.987 45.100 0.023 0.000 0.670 526 G HN 0.636 nan 8.290 nan 0.000 0.528 527 D N 0.463 120.878 120.400 0.025 0.000 2.302 527 D HA 0.335 4.975 4.640 0.000 0.000 0.248 527 D C -0.067 176.208 176.300 -0.041 0.000 1.094 527 D CA -0.886 53.123 54.000 0.016 0.000 0.897 527 D CB 1.527 42.369 40.800 0.070 0.000 1.200 527 D HN 0.146 nan 8.370 nan 0.000 0.429 528 P HA -0.020 nan 4.420 nan 0.000 0.219 528 P C 1.424 178.648 177.300 -0.126 0.000 1.154 528 P CA 0.360 63.419 63.100 -0.069 0.000 0.826 528 P CB 0.585 32.260 31.700 -0.042 0.000 0.795 529 R N 0.367 120.747 120.500 -0.200 0.000 2.080 529 R HA -0.087 4.253 4.340 0.000 0.000 0.236 529 R C -0.494 175.619 176.300 -0.312 0.000 1.137 529 R CA 2.143 58.081 56.100 -0.270 0.000 0.943 529 R CB -1.695 28.384 30.300 -0.368 0.000 0.846 529 R HN 0.144 nan 8.270 nan 0.000 0.431 530 P HA -0.215 nan 4.420 nan 0.000 0.214 530 P C 1.271 178.476 177.300 -0.159 0.000 1.172 530 P CA 2.684 65.583 63.100 -0.335 0.000 0.925 530 P CB -0.383 31.159 31.700 -0.263 0.000 0.793 531 T N -4.825 109.663 114.554 -0.110 0.000 2.849 531 T HA -0.145 4.206 4.350 0.000 0.000 0.270 531 T C 1.831 176.499 174.700 -0.054 0.000 1.066 531 T CA 1.993 64.056 62.100 -0.061 0.000 1.130 531 T CB -1.556 67.287 68.868 -0.043 0.000 0.864 531 T HN 0.086 nan 8.240 nan 0.000 0.481 532 T N 0.382 114.896 114.554 -0.068 0.000 3.107 532 T HA 0.315 4.665 4.350 0.000 0.000 0.249 532 T C 0.309 174.979 174.700 -0.050 0.000 1.096 532 T CA -0.524 61.545 62.100 -0.052 0.000 1.012 532 T CB -0.568 68.269 68.868 -0.052 0.000 0.977 532 T HN 0.212 nan 8.240 nan 0.000 0.527 533 L N 2.706 123.893 121.223 -0.061 0.000 2.410 533 L HA 0.479 4.819 4.340 0.000 0.000 0.273 533 L C -0.680 176.175 176.870 -0.026 0.000 1.144 533 L CA 0.157 54.965 54.840 -0.053 0.000 0.863 533 L CB 0.355 42.371 42.059 -0.071 0.000 1.140 533 L HN 0.186 nan 8.230 nan 0.000 0.463 534 L N 6.357 127.567 121.223 -0.021 0.000 2.341 534 L HA 0.645 4.985 4.340 0.000 0.000 0.267 534 L C -2.082 174.785 176.870 -0.006 0.000 1.009 534 L CA -1.905 52.930 54.840 -0.008 0.000 0.819 534 L CB 1.896 43.949 42.059 -0.010 0.000 1.323 534 L HN 0.520 nan 8.230 nan 0.000 0.425 535 P HA 0.277 nan 4.420 nan 0.000 0.276 535 P C -2.623 174.674 177.300 -0.005 0.000 1.244 535 P CA -1.278 61.823 63.100 0.001 0.000 0.801 535 P CB -0.255 31.463 31.700 0.030 0.000 1.006 536 P HA 0.165 nan 4.420 nan 0.000 0.270 536 P C -2.303 174.997 177.300 -0.001 0.000 1.223 536 P CA -1.066 62.024 63.100 -0.017 0.000 0.785 536 P CB -1.198 30.482 31.700 -0.034 0.000 0.923 537 P HA -0.004 nan 4.420 nan 0.000 0.267 537 P C 0.509 177.819 177.300 0.016 0.000 1.200 537 P CA 0.032 63.138 63.100 0.009 0.000 0.772 537 P CB 0.327 32.029 31.700 0.004 0.000 0.855 538 A N 2.502 125.342 122.820 0.033 0.000 2.121 538 A HA 0.292 4.612 4.320 0.000 0.000 0.218 538 A C 0.982 178.587 177.584 0.036 0.000 1.154 538 A CA 1.321 53.386 52.037 0.047 0.000 0.679 538 A CB -1.198 17.839 19.000 0.062 0.000 0.795 538 A HN 1.005 nan 8.150 nan 0.000 0.458 539 A N -1.727 121.106 122.820 0.022 0.000 2.974 539 A HA 0.103 4.423 4.320 0.000 0.000 0.664 539 A C -2.522 175.075 177.584 0.021 0.000 0.453 539 A CA -0.103 51.943 52.037 0.015 0.000 0.176 539 A CB -1.796 17.210 19.000 0.009 0.000 3.841 539 A HN 0.545 nan 8.150 nan 0.000 0.538 540 P HA 0.453 nan 4.420 nan 0.000 0.271 540 P C 0.550 177.865 177.300 0.024 0.000 1.380 540 P CA 0.672 63.784 63.100 0.019 0.000 0.992 540 P CB -0.693 31.015 31.700 0.013 0.000 1.230 541 L N 0.749 121.990 121.223 0.031 0.000 3.954 541 L HA -0.284 4.056 4.340 0.000 0.000 0.462 541 L C -0.335 176.558 176.870 0.039 0.000 1.195 541 L CA 0.498 55.360 54.840 0.037 0.000 0.739 541 L CB -2.461 39.617 42.059 0.033 0.000 1.599 541 L HN 0.314 nan 8.230 nan 0.000 0.838 542 D N -0.989 119.437 120.400 0.044 0.000 2.377 542 D HA 0.462 5.102 4.640 0.000 0.000 0.245 542 D C 0.270 176.609 176.300 0.065 0.000 1.196 542 D CA -0.477 53.550 54.000 0.045 0.000 0.962 542 D CB 1.083 41.905 40.800 0.037 0.000 1.127 542 D HN 0.125 nan 8.370 nan 0.000 0.471 543 V N 1.622 121.576 119.914 0.068 0.000 2.352 543 V HA 0.126 4.246 4.120 0.000 0.000 0.253 543 V C -0.083 176.087 176.094 0.127 0.000 1.083 543 V CA -0.527 61.820 62.300 0.079 0.000 0.993 543 V CB -0.393 31.468 31.823 0.062 0.000 1.111 543 V HN 0.434 nan 8.190 nan 0.000 0.490 544 I N 7.939 128.579 120.570 0.117 0.000 2.365 544 I HA 0.381 4.552 4.170 0.000 0.000 0.291 544 I C -1.652 174.485 176.117 0.033 0.000 1.004 544 I CA -2.444 58.921 61.300 0.108 0.000 1.311 544 I CB 1.402 39.447 38.000 0.076 0.000 1.401 544 I HN 0.391 nan 8.210 nan 0.000 0.491 545 P HA 0.158 nan 4.420 nan 0.000 0.275 545 P C -0.739 176.523 177.300 -0.062 0.000 1.228 545 P CA -0.373 62.703 63.100 -0.041 0.000 0.786 545 P CB 0.929 32.582 31.700 -0.078 0.000 0.927 546 D N 1.884 122.264 120.400 -0.033 0.000 2.688 546 D HA 0.190 4.831 4.640 0.000 0.000 0.228 546 D C 1.355 177.605 176.300 -0.084 0.000 1.116 546 D CA -0.034 53.953 54.000 -0.021 0.000 1.023 546 D CB -0.022 40.783 40.800 0.009 0.000 1.100 546 D HN 0.338 nan 8.370 nan 0.000 0.487 547 A N 0.195 122.893 122.820 -0.203 0.000 2.066 547 A HA -0.138 4.182 4.320 0.000 0.000 0.218 547 A C 0.895 178.157 177.584 -0.535 0.000 1.157 547 A CA 1.003 52.749 52.037 -0.485 0.000 0.670 547 A CB -0.112 18.367 19.000 -0.869 0.000 0.804 547 A HN 0.400 nan 8.150 nan 0.000 0.453 548 Y N -2.511 117.854 120.300 0.108 0.000 2.448 548 Y HA 0.364 4.914 4.550 0.000 0.000 0.257 548 Y C 0.022 176.099 175.900 0.295 0.000 1.089 548 Y CA -0.581 57.651 58.100 0.220 0.000 1.245 548 Y CB 0.848 39.492 38.460 0.306 0.000 1.282 548 Y HN -0.047 nan 8.280 nan 0.000 0.529 549 V N 1.923 122.014 119.914 0.296 0.000 2.588 549 V HA 0.429 4.549 4.120 0.000 0.000 0.304 549 V C -1.307 174.900 176.094 0.188 0.000 1.042 549 V CA -0.891 61.558 62.300 0.247 0.000 0.877 549 V CB 2.410 34.316 31.823 0.138 0.000 0.996 549 V HN -0.034 nan 8.190 nan 0.000 0.425 550 L N 4.855 126.207 121.223 0.214 0.000 2.325 550 L HA 0.537 4.877 4.340 0.000 0.000 0.281 550 L C -0.098 176.877 176.870 0.174 0.000 1.004 550 L CA 0.069 55.008 54.840 0.164 0.000 0.823 550 L CB 1.526 43.668 42.059 0.138 0.000 1.236 550 L HN 0.759 nan 8.230 nan 0.000 0.415 551 N N 5.502 124.272 118.700 0.117 0.000 2.472 551 N HA 0.305 5.045 4.740 0.000 0.000 0.277 551 N C -1.322 174.081 175.510 -0.178 0.000 1.081 551 N CA -0.450 52.552 53.050 -0.081 0.000 0.973 551 N CB 0.787 39.271 38.487 -0.005 0.000 1.105 551 N HN 0.699 nan 8.380 nan 0.000 0.470 552 L N 5.734 126.746 121.223 -0.350 0.000 2.335 552 L HA 0.351 4.691 4.340 0.000 0.000 0.268 552 L C -1.706 174.978 176.870 -0.310 0.000 1.037 552 L CA -1.732 52.878 54.840 -0.383 0.000 0.895 552 L CB 1.565 43.429 42.059 -0.325 0.000 1.266 552 L HN 0.447 nan 8.230 nan 0.000 0.439 553 P HA -0.141 nan 4.420 nan 0.000 0.218 553 P C 1.140 178.362 177.300 -0.130 0.000 1.148 553 P CA 1.210 64.220 63.100 -0.149 0.000 0.822 553 P CB 0.149 31.805 31.700 -0.074 0.000 0.784 554 T N -5.164 109.313 114.554 -0.129 0.000 3.228 554 T HA 0.564 4.914 4.350 0.000 0.000 0.278 554 T C 0.917 175.550 174.700 -0.111 0.000 1.014 554 T CA -0.040 62.001 62.100 -0.099 0.000 0.904 554 T CB -0.495 68.335 68.868 -0.062 0.000 1.110 554 T HN 0.286 nan 8.240 nan 0.000 0.541 555 G N 1.932 110.643 108.800 -0.148 0.000 2.601 555 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 555 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 555 G C -0.615 174.230 174.900 -0.092 0.000 1.289 555 G CA -0.177 44.847 45.100 -0.126 0.000 0.920 555 G HN 0.687 nan 8.290 nan 0.000 0.571 556 L N 1.007 122.206 121.223 -0.040 0.000 2.334 556 L HA 0.726 5.066 4.340 0.000 0.000 0.275 556 L C 0.875 177.745 176.870 -0.001 0.000 1.036 556 L CA -0.222 54.622 54.840 0.007 0.000 0.807 556 L CB 2.166 44.278 42.059 0.087 0.000 1.231 556 L HN 1.057 nan 8.230 nan 0.000 0.438 557 T N -0.705 113.864 114.554 0.026 0.000 2.907 557 T HA 0.554 4.904 4.350 0.000 0.000 0.292 557 T C -2.805 171.932 174.700 0.063 0.000 1.043 557 T CA -2.442 59.674 62.100 0.027 0.000 1.003 557 T CB 1.819 70.700 68.868 0.023 0.000 1.084 557 T HN 0.158 nan 8.240 nan 0.000 0.483 558 P HA 0.124 nan 4.420 nan 0.000 0.266 558 P C 0.223 177.576 177.300 0.088 0.000 1.193 558 P CA 0.127 63.282 63.100 0.092 0.000 0.770 558 P CB 0.111 31.858 31.700 0.077 0.000 0.836 559 R N -1.459 119.105 120.500 0.106 0.000 3.758 559 R HA -0.130 4.210 4.340 0.000 0.000 0.299 559 R C -0.350 176.017 176.300 0.112 0.000 1.182 559 R CA 0.623 56.787 56.100 0.106 0.000 0.809 559 R CB -2.950 27.397 30.300 0.079 0.000 1.249 559 R HN 0.489 nan 8.270 nan 0.000 0.497 560 T N 1.268 115.899 114.554 0.129 0.000 2.856 560 T HA 0.420 4.770 4.350 0.000 0.000 0.292 560 T C 0.029 174.831 174.700 0.170 0.000 0.980 560 T CA -0.463 61.720 62.100 0.139 0.000 1.091 560 T CB 1.459 70.405 68.868 0.130 0.000 0.936 560 T HN 0.135 nan 8.240 nan 0.000 0.503 561 L N 4.641 125.966 121.223 0.169 0.000 2.305 561 L HA 0.566 4.906 4.340 0.000 0.000 0.284 561 L C -1.193 175.785 176.870 0.179 0.000 1.013 561 L CA -0.465 54.490 54.840 0.191 0.000 0.819 561 L CB 0.659 42.837 42.059 0.197 0.000 1.227 561 L HN 0.568 nan 8.230 nan 0.000 0.417 562 L N 4.715 126.037 121.223 0.164 0.000 2.295 562 L HA 0.629 4.969 4.340 0.000 0.000 0.285 562 L C -0.253 176.693 176.870 0.127 0.000 1.035 562 L CA -0.385 54.540 54.840 0.142 0.000 0.806 562 L CB 1.783 43.906 42.059 0.106 0.000 1.214 562 L HN 0.578 nan 8.230 nan 0.000 0.426 563 T N 2.417 117.048 114.554 0.128 0.000 2.840 563 T HA 0.525 4.875 4.350 0.000 0.000 0.287 563 T C -0.503 174.268 174.700 0.118 0.000 0.991 563 T CA -0.433 61.745 62.100 0.130 0.000 0.964 563 T CB 1.982 70.937 68.868 0.145 0.000 0.954 563 T HN 0.163 nan 8.240 nan 0.000 0.438 564 V N 4.055 124.045 119.914 0.126 0.000 2.444 564 V HA 0.697 4.817 4.120 0.000 0.000 0.294 564 V C 0.268 176.445 176.094 0.137 0.000 1.022 564 V CA -0.796 61.580 62.300 0.126 0.000 0.850 564 V CB 1.852 33.764 31.823 0.149 0.000 0.992 564 V HN 1.095 nan 8.190 nan 0.000 0.426 565 T N 1.219 115.781 114.554 0.014 0.000 2.887 565 T HA 0.957 5.308 4.350 0.000 0.000 0.288 565 T C -0.120 174.304 174.700 -0.460 0.000 1.021 565 T CA -0.407 61.575 62.100 -0.197 0.000 1.000 565 T CB 2.154 70.963 68.868 -0.099 0.000 1.034 565 T HN 1.241 nan 8.240 nan 0.000 0.467 566 G N 0.233 108.420 108.800 -1.021 0.000 2.547 566 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 566 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 566 G C -1.411 172.889 174.900 -1.000 0.000 1.471 566 G CA -0.830 43.709 45.100 -0.935 0.000 0.798 566 G HN 0.800 nan 8.290 nan 0.000 0.504 567 T N 2.873 117.170 114.554 -0.429 0.000 2.864 567 T HA 0.591 4.941 4.350 0.000 0.000 0.299 567 T C -2.724 171.955 174.700 -0.035 0.000 1.011 567 T CA -0.896 61.101 62.100 -0.171 0.000 0.975 567 T CB 2.055 70.868 68.868 -0.092 0.000 0.962 567 T HN 0.345 nan 8.240 nan 0.000 0.448 568 P HA 0.131 nan 4.420 nan 0.000 0.268 568 P C 0.587 177.877 177.300 -0.016 0.000 1.204 568 P CA -0.233 62.882 63.100 0.026 0.000 0.768 568 P CB 0.090 31.794 31.700 0.006 0.000 0.842 569 T N 1.260 115.811 114.554 -0.005 0.000 2.748 569 T HA 0.156 4.506 4.350 0.000 0.000 0.304 569 T C -1.698 172.977 174.700 -0.042 0.000 1.041 569 T CA -1.318 60.794 62.100 0.020 0.000 1.033 569 T CB -0.478 68.458 68.868 0.114 0.000 0.995 569 T HN 0.196 nan 8.240 nan 0.000 0.536 570 P HA 0.106 nan 4.420 nan 0.000 0.220 570 P C 0.827 178.101 177.300 -0.043 0.000 1.148 570 P CA 0.846 63.929 63.100 -0.028 0.000 0.803 570 P CB -0.021 31.673 31.700 -0.010 0.000 0.782 571 L N -1.898 119.299 121.223 -0.043 0.000 2.965 571 L HA 0.360 4.701 4.340 0.000 0.000 0.254 571 L C 0.632 177.478 176.870 -0.040 0.000 1.220 571 L CA -0.831 53.988 54.840 -0.036 0.000 1.023 571 L CB -0.299 41.747 42.059 -0.022 0.000 1.355 571 L HN -0.171 nan 8.230 nan 0.000 0.545 572 A N 0.523 123.280 122.820 -0.105 0.000 2.567 572 A HA -0.002 4.319 4.320 0.000 0.000 0.240 572 A C 1.066 178.714 177.584 0.107 0.000 1.053 572 A CA 0.390 52.397 52.037 -0.049 0.000 0.755 572 A CB 0.238 19.036 19.000 -0.337 0.000 0.978 572 A HN 0.519 nan 8.150 nan 0.000 0.507 573 E N 0.831 121.332 120.200 0.502 0.000 2.201 573 E HA 0.283 4.633 4.350 0.000 0.000 0.193 573 E C -0.176 176.760 176.600 0.561 0.000 0.957 573 E CA 0.835 57.532 56.400 0.493 0.000 0.858 573 E CB 0.309 30.343 29.700 0.556 0.000 0.816 573 E HN 0.821 nan 8.360 nan 0.000 0.475 574 F N -0.356 119.710 119.950 0.194 0.000 2.770 574 F HA 0.513 5.040 4.527 0.000 0.000 0.313 574 F C -1.789 174.020 175.800 0.015 0.000 1.154 574 F CA -1.702 56.329 58.000 0.052 0.000 0.923 574 F CB 0.939 39.867 39.000 -0.121 0.000 1.301 574 F HN -0.148 nan 8.300 nan 0.000 0.449 575 F N 0.656 120.426 119.950 -0.301 0.000 2.662 575 F HA 0.900 5.427 4.527 0.000 0.000 0.312 575 F C -2.101 173.512 175.800 -0.313 0.000 1.113 575 F CA -1.673 56.006 58.000 -0.535 0.000 0.951 575 F CB 1.692 40.448 39.000 -0.406 0.000 1.344 575 F HN 0.556 nan 8.300 nan 0.000 0.462 576 I N 2.342 122.718 120.570 -0.323 0.000 2.582 576 I HA 0.570 4.740 4.170 0.000 0.000 0.292 576 I C -1.308 174.627 176.117 -0.304 0.000 1.066 576 I CA -1.237 59.770 61.300 -0.488 0.000 1.053 576 I CB 2.354 39.906 38.000 -0.746 0.000 1.241 576 I HN 0.529 nan 8.210 nan 0.000 0.421 577 V N 5.287 125.155 119.914 -0.078 0.000 2.409 577 V HA 0.463 4.584 4.120 0.000 0.000 0.291 577 V C -0.545 175.585 176.094 0.061 0.000 1.020 577 V CA -0.705 61.623 62.300 0.048 0.000 0.848 577 V CB 1.664 33.563 31.823 0.126 0.000 0.990 577 V HN 0.613 nan 8.190 nan 0.000 0.430 578 N N 3.815 122.609 118.700 0.156 0.000 2.342 578 N HA 0.623 5.364 4.740 0.000 0.000 0.293 578 N C -1.146 174.481 175.510 0.195 0.000 1.026 578 N CA -0.531 52.655 53.050 0.227 0.000 0.857 578 N CB 2.238 40.944 38.487 0.366 0.000 1.256 578 N HN 0.388 nan 8.380 nan 0.000 0.484 579 L N 2.261 123.556 121.223 0.120 0.000 2.265 579 L HA 0.495 4.835 4.340 0.000 0.000 0.289 579 L C -0.213 176.763 176.870 0.176 0.000 1.033 579 L CA -0.762 54.148 54.840 0.117 0.000 0.814 579 L CB 1.028 43.076 42.059 -0.018 0.000 1.203 579 L HN 0.319 nan 8.230 nan 0.000 0.423 580 V N -0.043 120.020 119.914 0.248 0.000 2.962 580 V HA 0.449 4.569 4.120 0.000 0.000 0.313 580 V C 0.384 176.720 176.094 0.403 0.000 1.099 580 V CA -0.787 61.666 62.300 0.255 0.000 0.971 580 V CB 1.680 33.650 31.823 0.246 0.000 1.028 580 V HN 0.484 nan 8.190 nan 0.000 0.430 581 Y N 1.604 121.996 120.300 0.155 0.000 2.373 581 Y HA 0.180 4.730 4.550 0.000 0.000 0.293 581 Y C 0.904 176.952 175.900 0.246 0.000 1.129 581 Y CA 0.677 58.867 58.100 0.150 0.000 1.226 581 Y CB -0.246 38.266 38.460 0.088 0.000 1.000 581 Y HN 1.076 nan 8.280 nan 0.000 0.549 582 D N -2.984 117.664 120.400 0.413 0.000 2.615 582 D HA 0.217 4.857 4.640 0.000 0.000 0.267 582 D C -0.633 175.706 176.300 0.065 0.000 1.236 582 D CA -0.552 53.628 54.000 0.300 0.000 0.839 582 D CB 0.379 41.359 40.800 0.299 0.000 1.380 582 D HN -0.124 nan 8.370 nan 0.000 0.433 583 L N 0.471 121.549 121.223 -0.243 0.000 2.783 583 L HA 0.176 4.516 4.340 0.000 0.000 0.236 583 L C 0.287 177.058 176.870 -0.166 0.000 1.225 583 L CA -0.380 54.265 54.840 -0.324 0.000 1.026 583 L CB -0.578 41.109 42.059 -0.620 0.000 1.314 583 L HN 0.302 nan 8.230 nan 0.000 0.489 584 H N -1.149 117.904 119.070 -0.028 0.000 2.871 584 H HA -0.118 4.438 4.556 0.000 0.000 0.355 584 H C 0.589 175.950 175.328 0.056 0.000 1.092 584 H CA 0.571 56.631 56.048 0.020 0.000 1.420 584 H CB 1.219 30.990 29.762 0.014 0.000 1.400 584 H HN 0.132 nan 8.280 nan 0.000 0.604 585 Y N 2.140 122.484 120.300 0.073 0.000 2.070 585 Y HA -0.231 4.320 4.550 0.000 0.000 0.280 585 Y C 1.007 176.877 175.900 -0.050 0.000 1.148 585 Y CA 1.793 59.875 58.100 -0.031 0.000 1.125 585 Y CB 0.089 38.500 38.460 -0.081 0.000 0.975 585 Y HN 0.518 nan 8.280 nan 0.000 0.492 586 D N 0.713 121.015 120.400 -0.163 0.000 2.772 586 D HA 0.127 4.767 4.640 0.000 0.000 0.273 586 D C -0.815 175.407 176.300 -0.130 0.000 1.233 586 D CA 0.006 53.844 54.000 -0.269 0.000 0.984 586 D CB -0.108 40.580 40.800 -0.186 0.000 1.000 586 D HN 0.154 nan 8.370 nan 0.000 0.514 587 S N 1.447 117.094 115.700 -0.087 0.000 2.549 587 S HA 0.020 4.490 4.470 0.000 0.000 0.286 587 S C 1.469 175.956 174.600 -0.188 0.000 1.314 587 S CA -0.319 57.845 58.200 -0.061 0.000 1.062 587 S CB 0.566 63.777 63.200 0.019 0.000 0.865 587 S HN 0.196 nan 8.310 nan 0.000 0.498 588 K N 3.060 123.342 120.400 -0.196 0.000 2.288 588 K HA 0.110 4.430 4.320 0.000 0.000 0.201 588 K C -0.058 176.343 176.600 -0.332 0.000 1.048 588 K CA 0.677 56.808 56.287 -0.260 0.000 0.956 588 K CB -0.281 32.102 32.500 -0.195 0.000 0.746 588 K HN 0.504 nan 8.250 nan 0.000 0.461 589 N N 0.842 119.353 118.700 -0.315 0.000 2.623 589 N HA 0.149 4.890 4.740 0.000 0.000 0.256 589 N C -1.376 173.870 175.510 -0.439 0.000 1.045 589 N CA -0.193 52.568 53.050 -0.482 0.000 0.863 589 N CB 2.203 40.255 38.487 -0.724 0.000 1.182 589 N HN -0.278 nan 8.380 nan 0.000 0.523 590 V N 1.862 121.553 119.914 -0.371 0.000 2.313 590 V HA 0.305 4.426 4.120 0.000 0.000 0.278 590 V C 1.310 177.366 176.094 -0.064 0.000 1.017 590 V CA -0.471 61.728 62.300 -0.168 0.000 0.823 590 V CB 1.042 32.785 31.823 -0.133 0.000 1.010 590 V HN 0.661 nan 8.190 nan 0.000 0.443 591 A N 4.998 127.831 122.820 0.022 0.000 1.969 591 A HA 0.162 4.482 4.320 0.000 0.000 0.218 591 A C 0.588 178.363 177.584 0.317 0.000 1.169 591 A CA 1.388 53.547 52.037 0.203 0.000 0.635 591 A CB 0.018 19.206 19.000 0.313 0.000 0.810 591 A HN 0.722 nan 8.150 nan 0.000 0.445 592 L N -1.711 119.587 121.223 0.124 0.000 2.614 592 L HA 0.496 4.836 4.340 0.000 0.000 0.264 592 L C -1.441 175.453 176.870 0.041 0.000 0.940 592 L CA -0.520 54.292 54.840 -0.047 0.000 0.903 592 L CB 1.766 43.626 42.059 -0.331 0.000 1.306 592 L HN 0.300 nan 8.230 nan 0.000 0.410 593 H N 4.687 123.728 119.070 -0.050 0.000 2.595 593 H HA 0.521 5.077 4.556 0.000 0.000 0.313 593 H C -1.929 173.357 175.328 -0.071 0.000 1.023 593 H CA -0.398 55.669 56.048 0.032 0.000 1.218 593 H CB 0.976 30.860 29.762 0.204 0.000 1.403 593 H HN 0.525 nan 8.280 nan 0.000 0.477 594 F N 5.983 125.629 119.950 -0.507 0.000 2.375 594 F HA 0.362 4.889 4.527 0.000 0.000 0.361 594 F C -1.007 174.407 175.800 -0.643 0.000 1.117 594 F CA -0.718 56.985 58.000 -0.495 0.000 1.037 594 F CB 0.583 39.382 39.000 -0.335 0.000 1.192 594 F HN 0.512 nan 8.300 nan 0.000 0.452 595 N N 5.789 123.888 118.700 -1.002 0.000 2.479 595 N HA 0.372 5.112 4.740 0.000 0.000 0.261 595 N C -1.808 173.184 175.510 -0.864 0.000 0.979 595 N CA -0.222 52.325 53.050 -0.839 0.000 0.930 595 N CB 1.795 39.914 38.487 -0.615 0.000 1.172 595 N HN 0.355 nan 8.380 nan 0.000 0.499 596 V N 2.007 121.365 119.914 -0.927 0.000 2.357 596 V HA 0.649 4.769 4.120 0.000 0.000 0.284 596 V C 0.790 176.602 176.094 -0.470 0.000 1.018 596 V CA -0.878 60.877 62.300 -0.908 0.000 0.841 596 V CB 1.312 32.173 31.823 -1.604 0.000 0.991 596 V HN 0.665 nan 8.190 nan 0.000 0.437 597 G N 3.499 112.165 108.800 -0.224 0.000 2.416 597 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 597 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 597 G C -1.192 173.677 174.900 -0.053 0.000 1.194 597 G CA -0.387 44.702 45.100 -0.018 0.000 0.922 597 G HN 0.406 nan 8.290 nan 0.000 0.467 598 F N 1.326 121.339 119.950 0.105 0.000 2.410 598 F HA 0.348 4.875 4.527 0.000 0.000 0.349 598 F C 1.684 177.477 175.800 -0.012 0.000 1.117 598 F CA -0.454 57.579 58.000 0.055 0.000 1.104 598 F CB 2.442 41.531 39.000 0.149 0.000 1.122 598 F HN 0.541 nan 8.300 nan 0.000 0.483 599 T N -2.433 112.145 114.554 0.040 0.000 3.014 599 T HA 0.260 4.610 4.350 0.000 0.000 0.250 599 T C 0.468 175.195 174.700 0.045 0.000 1.060 599 T CA 0.540 62.654 62.100 0.023 0.000 1.040 599 T CB -0.068 68.767 68.868 -0.054 0.000 0.971 599 T HN 0.522 nan 8.240 nan 0.000 0.497 600 S N -0.114 115.628 115.700 0.071 0.000 2.790 600 S HA 0.444 4.914 4.470 0.000 0.000 0.292 600 S C -0.459 174.249 174.600 0.180 0.000 1.197 600 S CA -0.588 57.663 58.200 0.084 0.000 0.851 600 S CB 0.912 64.130 63.200 0.031 0.000 1.217 600 S HN -0.108 nan 8.310 nan 0.000 0.526 601 D N 1.162 121.652 120.400 0.150 0.000 2.178 601 D HA 0.089 4.729 4.640 0.000 0.000 0.201 601 D C 0.967 177.475 176.300 0.347 0.000 0.980 601 D CA 1.535 55.655 54.000 0.200 0.000 0.842 601 D CB -0.136 40.741 40.800 0.128 0.000 0.948 601 D HN 0.448 nan 8.370 nan 0.000 0.472 602 S N -0.959 114.895 115.700 0.257 0.000 2.819 602 S HA 0.184 4.654 4.470 0.000 0.000 0.249 602 S C 0.249 174.911 174.600 0.103 0.000 1.030 602 S CA -0.437 57.939 58.200 0.294 0.000 1.052 602 S CB 1.430 64.747 63.200 0.195 0.000 1.017 602 S HN -0.048 nan 8.310 nan 0.000 0.576 603 K N 0.600 120.837 120.400 -0.272 0.000 2.536 603 K HA 0.810 5.130 4.320 0.000 0.000 0.269 603 K C 0.052 175.923 176.600 -1.216 0.000 0.965 603 K CA -0.471 55.346 56.287 -0.784 0.000 0.860 603 K CB 1.967 34.279 32.500 -0.313 0.000 1.423 603 K HN 0.243 nan 8.250 nan 0.000 0.438 604 G N 0.074 108.091 108.800 -1.304 0.000 2.399 604 G HA2 0.096 4.056 3.960 0.000 0.000 0.256 604 G HA3 0.096 4.056 3.960 0.000 0.000 0.256 604 G C -1.849 172.867 174.900 -0.307 0.000 1.236 604 G CA -0.577 44.077 45.100 -0.743 0.000 0.914 604 G HN 0.566 nan 8.290 nan 0.000 0.482 605 H N -0.059 118.903 119.070 -0.179 0.000 2.529 605 H HA 0.725 5.281 4.556 0.000 0.000 0.348 605 H C -1.081 174.193 175.328 -0.090 0.000 1.079 605 H CA -0.452 55.538 56.048 -0.097 0.000 1.198 605 H CB 1.425 31.110 29.762 -0.128 0.000 1.521 605 H HN 0.373 nan 8.280 nan 0.000 0.514 606 I N 3.664 123.892 120.570 -0.570 0.000 2.465 606 I HA 0.515 4.685 4.170 0.000 0.000 0.291 606 I C -0.557 175.106 176.117 -0.758 0.000 1.014 606 I CA -0.633 60.285 61.300 -0.636 0.000 1.093 606 I CB 1.824 39.530 38.000 -0.491 0.000 1.267 606 I HN 0.591 nan 8.210 nan 0.000 0.431 607 A N 4.963 127.396 122.820 -0.645 0.000 2.515 607 A HA 0.817 5.137 4.320 0.000 0.000 0.298 607 A C -1.369 176.014 177.584 -0.336 0.000 1.059 607 A CA -0.431 51.372 52.037 -0.388 0.000 0.698 607 A CB 1.629 20.525 19.000 -0.174 0.000 1.289 607 A HN 0.735 nan 8.150 nan 0.000 0.404 608 C N 1.415 120.619 119.300 -0.161 0.000 2.493 608 C HA 0.929 5.389 4.460 0.000 0.000 0.326 608 C C 0.130 175.094 174.990 -0.044 0.000 1.200 608 C CA -0.511 58.389 59.018 -0.196 0.000 1.739 608 C CB 1.527 29.109 27.740 -0.263 0.000 2.300 608 C HN 0.951 nan 8.230 nan 0.000 0.500 609 N N -0.006 118.653 118.700 -0.068 0.000 3.020 609 N HA 0.807 5.547 4.740 0.000 0.000 0.248 609 N C -1.611 174.145 175.510 0.411 0.000 1.480 609 N CA -0.197 53.032 53.050 0.298 0.000 0.874 609 N CB 2.053 40.713 38.487 0.289 0.000 1.433 609 N HN 0.939 nan 8.380 nan 0.000 0.530 610 A N 0.485 123.676 122.820 0.617 0.000 2.539 610 A HA 0.755 5.075 4.320 0.000 0.000 0.296 610 A C -1.167 176.494 177.584 0.128 0.000 1.073 610 A CA -0.590 51.697 52.037 0.417 0.000 0.700 610 A CB 1.579 20.870 19.000 0.486 0.000 1.296 610 A HN 0.562 nan 8.150 nan 0.000 0.405 611 R N 1.459 121.744 120.500 -0.359 0.000 2.437 611 R HA 0.658 4.998 4.340 0.000 0.000 0.310 611 R C -1.391 174.652 176.300 -0.428 0.000 0.955 611 R CA -0.372 55.280 56.100 -0.748 0.000 0.851 611 R CB 1.179 30.514 30.300 -1.608 0.000 1.161 611 R HN 0.809 nan 8.270 nan 0.000 0.446 612 M N 3.893 123.315 119.600 -0.297 0.000 2.078 612 M HA 0.177 4.657 4.480 0.000 0.000 0.320 612 M C 0.000 176.185 176.300 -0.191 0.000 0.969 612 M CA -0.623 54.556 55.300 -0.201 0.000 0.929 612 M CB 1.619 34.161 32.600 -0.097 0.000 1.504 612 M HN 0.694 nan 8.290 nan 0.000 0.419 613 N N 2.556 121.141 118.700 -0.191 0.000 2.716 613 N HA -0.209 4.531 4.740 0.000 0.000 0.250 613 N C 0.611 176.020 175.510 -0.169 0.000 1.033 613 N CA 1.739 54.701 53.050 -0.147 0.000 0.727 613 N CB -0.717 37.719 38.487 -0.085 0.000 0.950 613 N HN 1.141 nan 8.380 nan 0.000 0.541 614 G N -2.835 105.814 108.800 -0.251 0.000 2.217 614 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 614 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 614 G C 0.170 174.910 174.900 -0.266 0.000 0.990 614 G CA 0.414 45.359 45.100 -0.257 0.000 0.627 614 G HN 0.707 nan 8.290 nan 0.000 0.522 615 T N 1.060 115.472 114.554 -0.237 0.000 2.743 615 T HA 0.477 4.827 4.350 0.000 0.000 0.292 615 T C -0.048 174.552 174.700 -0.167 0.000 0.972 615 T CA -0.339 61.679 62.100 -0.137 0.000 0.967 615 T CB 0.777 69.611 68.868 -0.057 0.000 0.926 615 T HN 0.304 nan 8.240 nan 0.000 0.459 616 W N 2.107 123.387 121.300 -0.034 0.000 2.190 616 W HA 0.482 5.143 4.660 0.000 0.000 0.330 616 W C 1.218 177.744 176.519 0.012 0.000 1.299 616 W CA -0.315 57.017 57.345 -0.020 0.000 1.215 616 W CB 0.509 29.944 29.460 -0.041 0.000 1.147 616 W HN 0.871 nan 8.180 nan 0.000 0.563 617 G N 0.689 109.695 108.800 0.343 0.000 2.494 617 G HA2 0.273 4.233 3.960 0.000 0.000 0.270 617 G HA3 0.273 4.233 3.960 0.000 0.000 0.270 617 G C -0.688 174.341 174.900 0.214 0.000 1.423 617 G CA -0.671 44.567 45.100 0.230 0.000 1.055 617 G HN 0.403 nan 8.290 nan 0.000 0.536 618 S N -0.560 115.236 115.700 0.161 0.000 2.499 618 S HA 0.249 4.719 4.470 0.000 0.000 0.279 618 S C 0.191 174.878 174.600 0.145 0.000 1.219 618 S CA -0.443 57.830 58.200 0.121 0.000 1.062 618 S CB 0.456 63.707 63.200 0.084 0.000 0.978 618 S HN 0.425 nan 8.310 nan 0.000 0.489 619 E N 3.012 123.274 120.200 0.103 0.000 2.414 619 E HA 0.058 4.408 4.350 0.000 0.000 0.263 619 E C -0.429 176.240 176.600 0.116 0.000 1.000 619 E CA 0.129 56.591 56.400 0.102 0.000 0.914 619 E CB 0.391 30.121 29.700 0.051 0.000 0.948 619 E HN 0.441 nan 8.360 nan 0.000 0.444 620 I N 3.365 124.022 120.570 0.145 0.000 2.321 620 I HA 0.109 4.279 4.170 0.000 0.000 0.291 620 I C 0.447 176.591 176.117 0.045 0.000 0.998 620 I CA -0.384 60.993 61.300 0.128 0.000 1.227 620 I CB 1.044 39.182 38.000 0.231 0.000 1.368 620 I HN 0.321 nan 8.210 nan 0.000 0.466 621 T N 5.930 120.495 114.554 0.019 0.000 2.851 621 T HA 0.374 4.724 4.350 0.000 0.000 0.298 621 T C 0.322 174.982 174.700 -0.067 0.000 0.977 621 T CA -0.249 61.816 62.100 -0.059 0.000 1.126 621 T CB 1.209 70.078 68.868 0.002 0.000 0.916 621 T HN 0.250 nan 8.240 nan 0.000 0.529 622 V N 3.735 123.563 119.914 -0.144 0.000 2.427 622 V HA 0.181 4.301 4.120 0.000 0.000 0.286 622 V C 1.104 177.150 176.094 -0.080 0.000 1.034 622 V CA -0.231 62.017 62.300 -0.088 0.000 0.893 622 V CB 1.637 33.402 31.823 -0.097 0.000 0.982 622 V HN 1.021 nan 8.190 nan 0.000 0.452 623 S N 2.157 117.836 115.700 -0.034 0.000 2.362 623 S HA -0.025 4.445 4.470 0.000 0.000 0.221 623 S C 0.615 175.217 174.600 0.003 0.000 1.032 623 S CA 0.573 58.764 58.200 -0.015 0.000 0.973 623 S CB -0.034 63.162 63.200 -0.006 0.000 0.849 623 S HN 0.847 nan 8.310 nan 0.000 0.465 624 D N 0.274 120.671 120.400 -0.004 0.000 2.329 624 D HA 0.327 4.968 4.640 0.000 0.000 0.246 624 D C -1.120 175.204 176.300 0.040 0.000 1.111 624 D CA -0.041 53.964 54.000 0.009 0.000 0.941 624 D CB 0.725 41.506 40.800 -0.032 0.000 1.169 624 D HN 0.148 nan 8.370 nan 0.000 0.441 625 F N 2.062 121.952 119.950 -0.100 0.000 2.676 625 F HA 0.244 4.771 4.527 0.000 0.000 0.371 625 F C -1.841 173.875 175.800 -0.140 0.000 1.141 625 F CA -1.735 56.199 58.000 -0.109 0.000 1.133 625 F CB 1.793 40.745 39.000 -0.080 0.000 1.376 625 F HN 0.069 nan 8.300 nan 0.000 0.491 626 P HA 0.110 nan 4.420 nan 0.000 0.257 626 P C -0.517 176.436 177.300 -0.577 0.000 1.281 626 P CA 0.380 63.177 63.100 -0.506 0.000 0.826 626 P CB -0.049 31.270 31.700 -0.634 0.000 1.237 627 F N 0.245 120.049 119.950 -0.243 0.000 2.440 627 F HA 0.543 5.070 4.527 0.000 0.000 0.328 627 F C 0.850 176.874 175.800 0.373 0.000 1.070 627 F CA -0.496 57.514 58.000 0.016 0.000 1.011 627 F CB 1.209 40.132 39.000 -0.129 0.000 1.226 627 F HN -0.279 nan 8.300 nan 0.000 0.491 628 Q N 1.087 121.281 119.800 0.657 0.000 2.268 628 Q HA 0.319 4.659 4.340 0.000 0.000 0.266 628 Q C -1.028 175.213 176.000 0.402 0.000 1.006 628 Q CA -0.965 55.144 55.803 0.510 0.000 0.824 628 Q CB 2.747 31.671 28.738 0.311 0.000 1.306 628 Q HN 0.573 nan 8.270 nan 0.000 0.424 629 R N 0.095 120.753 120.500 0.264 0.000 2.585 629 R HA 0.173 4.513 4.340 0.000 0.000 0.275 629 R C 1.050 177.398 176.300 0.079 0.000 1.018 629 R CA 1.524 57.644 56.100 0.033 0.000 1.072 629 R CB 0.125 30.376 30.300 -0.082 0.000 0.953 629 R HN 1.025 nan 8.270 nan 0.000 0.419 630 G N 1.859 110.693 108.800 0.057 0.000 2.199 630 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 630 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 630 G C 0.050 174.993 174.900 0.071 0.000 0.982 630 G CA 0.436 45.568 45.100 0.052 0.000 0.632 630 G HN 0.542 nan 8.290 nan 0.000 0.529 631 K N 1.271 121.743 120.400 0.121 0.000 2.323 631 K HA 0.610 4.930 4.320 0.000 0.000 0.259 631 K C -2.631 174.054 176.600 0.142 0.000 0.947 631 K CA -2.336 54.028 56.287 0.129 0.000 0.819 631 K CB 2.095 34.695 32.500 0.166 0.000 1.109 631 K HN -0.016 nan 8.250 nan 0.000 0.429 632 P HA 0.053 nan 4.420 nan 0.000 0.269 632 P C -1.091 176.265 177.300 0.093 0.000 1.209 632 P CA -0.041 63.044 63.100 -0.025 0.000 0.776 632 P CB 0.169 31.833 31.700 -0.060 0.000 0.876 633 F N -1.313 118.694 119.950 0.096 0.000 2.593 633 F HA 0.787 5.314 4.527 0.000 0.000 0.320 633 F C -0.675 175.180 175.800 0.093 0.000 1.060 633 F CA -1.011 57.070 58.000 0.135 0.000 0.940 633 F CB 0.920 40.115 39.000 0.325 0.000 1.268 633 F HN 0.011 nan 8.300 nan 0.000 0.475 634 T N 3.860 118.636 114.554 0.369 0.000 2.833 634 T HA 0.503 4.853 4.350 0.000 0.000 0.297 634 T C -1.250 173.638 174.700 0.314 0.000 1.015 634 T CA -0.291 61.971 62.100 0.270 0.000 0.963 634 T CB 1.026 69.984 68.868 0.150 0.000 0.955 634 T HN 0.754 nan 8.240 nan 0.000 0.449 635 L N 3.978 125.418 121.223 0.363 0.000 2.282 635 L HA 0.570 4.910 4.340 0.000 0.000 0.288 635 L C -0.472 176.440 176.870 0.070 0.000 1.033 635 L CA 0.005 54.952 54.840 0.179 0.000 0.807 635 L CB 1.189 43.361 42.059 0.189 0.000 1.209 635 L HN 0.573 nan 8.230 nan 0.000 0.423 636 Q N 5.090 124.875 119.800 -0.024 0.000 2.353 636 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 636 Q C -1.351 174.601 176.000 -0.080 0.000 1.045 636 Q CA -0.437 55.357 55.803 -0.015 0.000 0.811 636 Q CB 2.744 31.492 28.738 0.016 0.000 1.305 636 Q HN 0.644 nan 8.270 nan 0.000 0.447 637 I N 3.121 123.683 120.570 -0.014 0.000 2.410 637 I HA 0.283 4.454 4.170 0.000 0.000 0.286 637 I C -1.264 174.929 176.117 0.126 0.000 1.009 637 I CA -0.832 60.468 61.300 -0.000 0.000 1.111 637 I CB 1.394 39.343 38.000 -0.086 0.000 1.262 637 I HN 0.321 nan 8.210 nan 0.000 0.443 638 L N 6.256 127.578 121.223 0.166 0.000 2.295 638 L HA 0.520 4.860 4.340 0.000 0.000 0.285 638 L C -0.026 177.034 176.870 0.317 0.000 1.035 638 L CA 0.280 55.250 54.840 0.217 0.000 0.806 638 L CB 1.723 43.880 42.059 0.163 0.000 1.214 638 L HN 0.471 nan 8.230 nan 0.000 0.426 639 T N 5.776 120.515 114.554 0.309 0.000 2.749 639 T HA 0.503 4.853 4.350 0.000 0.000 0.295 639 T C 0.242 175.055 174.700 0.188 0.000 0.936 639 T CA -0.329 61.958 62.100 0.311 0.000 1.060 639 T CB 0.324 69.357 68.868 0.275 0.000 0.904 639 T HN 0.564 nan 8.240 nan 0.000 0.500 640 R N 1.615 122.184 120.500 0.115 0.000 2.981 640 R HA 0.407 4.747 4.340 0.000 0.000 0.228 640 R C 1.053 177.368 176.300 0.025 0.000 1.421 640 R CA -0.990 55.129 56.100 0.032 0.000 1.073 640 R CB 0.632 30.909 30.300 -0.037 0.000 1.568 640 R HN 0.393 nan 8.270 nan 0.000 0.514 641 E N 0.557 120.748 120.200 -0.015 0.000 2.110 641 E HA -0.128 4.222 4.350 0.000 0.000 0.193 641 E C 1.088 177.684 176.600 -0.007 0.000 0.988 641 E CA 1.841 58.252 56.400 0.019 0.000 0.804 641 E CB 0.094 29.793 29.700 -0.001 0.000 0.745 641 E HN 0.625 nan 8.360 nan 0.000 0.458 642 A N 0.693 123.352 122.820 -0.269 0.000 2.600 642 A HA 0.130 4.450 4.320 0.000 0.000 0.252 642 A C -0.219 176.699 177.584 -1.109 0.000 1.200 642 A CA 0.152 51.921 52.037 -0.447 0.000 0.981 642 A CB 0.431 19.302 19.000 -0.216 0.000 1.207 642 A HN 0.222 nan 8.150 nan 0.000 0.577 643 D N -1.974 117.623 120.400 -1.338 0.000 2.665 643 D HA 0.481 5.121 4.640 0.000 0.000 0.287 643 D C -1.151 174.694 176.300 -0.758 0.000 1.266 643 D CA -0.637 52.668 54.000 -1.158 0.000 0.830 643 D CB 0.174 40.709 40.800 -0.441 0.000 1.356 643 D HN -0.144 nan 8.370 nan 0.000 0.437 644 F N 0.127 120.042 119.950 -0.058 0.000 2.399 644 F HA 0.409 4.936 4.527 0.000 0.000 0.334 644 F C 0.940 176.773 175.800 0.055 0.000 1.097 644 F CA -0.521 57.560 58.000 0.135 0.000 1.076 644 F CB 1.611 40.763 39.000 0.253 0.000 1.162 644 F HN 0.204 nan 8.300 nan 0.000 0.495 645 Q N 2.286 122.221 119.800 0.225 0.000 2.293 645 Q HA 0.604 4.944 4.340 0.000 0.000 0.261 645 Q C -1.596 174.429 176.000 0.043 0.000 0.960 645 Q CA -0.658 55.203 55.803 0.097 0.000 0.882 645 Q CB 1.776 30.530 28.738 0.027 0.000 1.275 645 Q HN 0.553 nan 8.270 nan 0.000 0.445 646 V N 5.371 125.274 119.914 -0.019 0.000 2.398 646 V HA 0.453 4.573 4.120 0.000 0.000 0.286 646 V C -0.598 175.397 176.094 -0.164 0.000 1.026 646 V CA -0.646 61.577 62.300 -0.130 0.000 0.868 646 V CB 1.313 33.023 31.823 -0.189 0.000 0.982 646 V HN 0.663 nan 8.190 nan 0.000 0.443 647 L N 5.210 126.300 121.223 -0.222 0.000 2.362 647 L HA 0.735 5.075 4.340 0.000 0.000 0.271 647 L C -0.503 176.248 176.870 -0.198 0.000 1.002 647 L CA -0.521 54.170 54.840 -0.248 0.000 0.818 647 L CB 2.203 44.008 42.059 -0.423 0.000 1.298 647 L HN 0.354 nan 8.230 nan 0.000 0.420 648 V N 1.203 121.006 119.914 -0.186 0.000 2.487 648 V HA 0.380 4.501 4.120 0.000 0.000 0.298 648 V C -0.711 175.317 176.094 -0.109 0.000 1.028 648 V CA -0.657 61.545 62.300 -0.163 0.000 0.860 648 V CB 1.568 33.165 31.823 -0.376 0.000 0.991 648 V HN 0.837 nan 8.190 nan 0.000 0.427 649 D N 3.751 124.145 120.400 -0.010 0.000 2.708 649 D HA -0.203 4.437 4.640 0.000 0.000 0.236 649 D C 0.848 177.159 176.300 0.020 0.000 1.146 649 D CA 1.229 55.246 54.000 0.027 0.000 0.662 649 D CB -0.806 40.003 40.800 0.015 0.000 1.059 649 D HN 0.969 nan 8.370 nan 0.000 0.428 650 K N -2.570 117.835 120.400 0.008 0.000 3.407 650 K HA -0.239 4.081 4.320 0.000 0.000 0.312 650 K C -0.006 176.569 176.600 -0.042 0.000 1.302 650 K CA 0.999 57.303 56.287 0.028 0.000 0.931 650 K CB -0.693 31.932 32.500 0.208 0.000 1.257 650 K HN 0.346 nan 8.250 nan 0.000 0.454 651 Q N 0.161 119.908 119.800 -0.088 0.000 2.316 651 Q HA 0.342 4.682 4.340 0.000 0.000 0.264 651 Q C -2.596 173.324 176.000 -0.135 0.000 0.987 651 Q CA -2.235 53.516 55.803 -0.087 0.000 0.852 651 Q CB 1.814 30.511 28.738 -0.069 0.000 1.287 651 Q HN -0.096 nan 8.270 nan 0.000 0.448 652 P HA 0.003 nan 4.420 nan 0.000 0.268 652 P C 0.038 177.281 177.300 -0.095 0.000 1.205 652 P CA -0.089 62.939 63.100 -0.121 0.000 0.771 652 P CB 0.704 32.355 31.700 -0.082 0.000 0.858 653 L N 2.162 123.330 121.223 -0.091 0.000 2.519 653 L HA 0.424 4.764 4.340 0.000 0.000 0.194 653 L C 0.505 177.365 176.870 -0.018 0.000 1.072 653 L CA 1.596 56.395 54.840 -0.067 0.000 0.845 653 L CB 0.055 42.067 42.059 -0.079 0.000 1.138 653 L HN 0.436 nan 8.230 nan 0.000 0.487 654 T N -0.920 113.636 114.554 0.003 0.000 2.749 654 T HA 0.451 4.801 4.350 0.000 0.000 0.310 654 T C -2.004 172.739 174.700 0.071 0.000 1.496 654 T CA -0.524 61.606 62.100 0.050 0.000 1.006 654 T CB 1.243 70.169 68.868 0.096 0.000 1.457 654 T HN 0.424 nan 8.240 nan 0.000 0.497 655 Q N 1.195 121.059 119.800 0.107 0.000 2.399 655 Q HA 0.809 5.149 4.340 0.000 0.000 0.276 655 Q C -1.755 174.401 176.000 0.260 0.000 1.098 655 Q CA -0.989 54.898 55.803 0.140 0.000 0.827 655 Q CB 2.470 31.242 28.738 0.056 0.000 1.386 655 Q HN 0.521 nan 8.270 nan 0.000 0.443 656 F N 1.431 121.443 119.950 0.103 0.000 2.730 656 F HA 0.246 4.773 4.527 0.000 0.000 0.335 656 F C -1.137 174.721 175.800 0.096 0.000 1.212 656 F CA -0.579 57.511 58.000 0.148 0.000 1.016 656 F CB 1.911 41.063 39.000 0.253 0.000 1.290 656 F HN 0.515 nan 8.300 nan 0.000 0.495 657 Q N 3.874 123.447 119.800 -0.378 0.000 2.395 657 Q HA 0.058 4.398 4.340 0.000 0.000 0.271 657 Q C -0.931 174.915 176.000 -0.257 0.000 1.026 657 Q CA 0.125 55.711 55.803 -0.361 0.000 0.900 657 Q CB 0.355 28.915 28.738 -0.297 0.000 1.266 657 Q HN 0.486 nan 8.270 nan 0.000 0.430 658 Y N 1.806 122.006 120.300 -0.167 0.000 2.605 658 Y HA -0.014 4.536 4.550 0.000 0.000 0.336 658 Y C 1.333 177.198 175.900 -0.058 0.000 1.111 658 Y CA 0.056 58.101 58.100 -0.091 0.000 1.422 658 Y CB 0.067 38.448 38.460 -0.131 0.000 1.193 658 Y HN 0.514 nan 8.280 nan 0.000 0.526 659 R N 1.764 122.372 120.500 0.180 0.000 2.074 659 R HA 0.209 4.550 4.340 0.000 0.000 0.218 659 R C 0.004 176.371 176.300 0.111 0.000 1.137 659 R CA 0.360 56.523 56.100 0.107 0.000 0.998 659 R CB -0.144 30.233 30.300 0.128 0.000 0.895 659 R HN 0.531 nan 8.270 nan 0.000 0.442 660 L N 2.286 123.593 121.223 0.141 0.000 2.319 660 L HA 0.153 4.493 4.340 0.000 0.000 0.280 660 L C 0.670 177.594 176.870 0.090 0.000 1.099 660 L CA -0.188 54.717 54.840 0.107 0.000 0.828 660 L CB 0.948 43.049 42.059 0.071 0.000 1.150 660 L HN 0.057 nan 8.230 nan 0.000 0.442 661 K N 1.952 122.399 120.400 0.078 0.000 2.393 661 K HA 0.101 4.421 4.320 0.000 0.000 0.193 661 K C 0.086 176.673 176.600 -0.022 0.000 1.026 661 K CA 0.348 56.644 56.287 0.014 0.000 1.064 661 K CB 0.327 32.849 32.500 0.037 0.000 0.833 661 K HN 0.565 nan 8.250 nan 0.000 0.521 662 E N 1.852 122.082 120.200 0.050 0.000 2.127 662 E HA 0.142 4.492 4.350 0.000 0.000 0.262 662 E C 0.721 177.272 176.600 -0.081 0.000 1.144 662 E CA -0.157 56.224 56.400 -0.032 0.000 1.144 662 E CB 0.099 29.753 29.700 -0.076 0.000 1.297 662 E HN 0.049 nan 8.360 nan 0.000 0.469 663 L N 1.640 122.793 121.223 -0.117 0.000 2.131 663 L HA -0.213 4.127 4.340 0.000 0.000 0.210 663 L C 2.166 178.983 176.870 -0.087 0.000 1.092 663 L CA 1.176 55.944 54.840 -0.121 0.000 0.759 663 L CB -0.440 41.501 42.059 -0.197 0.000 0.903 663 L HN 0.484 nan 8.230 nan 0.000 0.435 664 D N -0.846 119.489 120.400 -0.109 0.000 2.310 664 D HA -0.207 4.433 4.640 0.000 0.000 0.212 664 D C 1.593 177.794 176.300 -0.166 0.000 0.965 664 D CA 0.774 54.706 54.000 -0.113 0.000 0.879 664 D CB -0.113 40.628 40.800 -0.099 0.000 0.921 664 D HN 0.372 nan 8.370 nan 0.000 0.510 665 Q N 0.128 119.771 119.800 -0.262 0.000 2.319 665 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 665 Q C 0.746 176.533 176.000 -0.355 0.000 0.896 665 Q CA -0.128 55.407 55.803 -0.447 0.000 0.942 665 Q CB 0.780 28.995 28.738 -0.871 0.000 1.083 665 Q HN 0.456 nan 8.270 nan 0.000 0.510 666 I N 2.279 122.796 120.570 -0.089 0.000 2.278 666 I HA -0.007 4.163 4.170 0.000 0.000 0.300 666 I C 1.046 177.163 176.117 -0.001 0.000 1.174 666 I CA 0.051 61.428 61.300 0.129 0.000 1.347 666 I CB 0.303 38.421 38.000 0.196 0.000 1.473 666 I HN -0.310 nan 8.210 nan 0.000 0.595 667 K N 4.487 124.864 120.400 -0.039 0.000 2.367 667 K HA 0.184 4.504 4.320 0.000 0.000 0.194 667 K C -0.609 175.561 176.600 -0.717 0.000 1.027 667 K CA 0.402 56.474 56.287 -0.358 0.000 1.075 667 K CB 0.247 32.508 32.500 -0.399 0.000 0.845 667 K HN 0.358 nan 8.250 nan 0.000 0.529 668 Y N -0.882 119.469 120.300 0.085 0.000 2.504 668 Y HA 0.319 4.869 4.550 0.000 0.000 0.344 668 Y C -0.326 175.652 175.900 0.130 0.000 1.023 668 Y CA -1.203 56.957 58.100 0.099 0.000 1.020 668 Y CB 1.862 40.388 38.460 0.109 0.000 1.282 668 Y HN -0.426 nan 8.280 nan 0.000 0.454 669 V N 2.692 122.778 119.914 0.287 0.000 2.398 669 V HA 0.332 4.452 4.120 0.000 0.000 0.286 669 V C -0.703 175.617 176.094 0.377 0.000 1.026 669 V CA -0.667 61.794 62.300 0.269 0.000 0.868 669 V CB 1.274 33.205 31.823 0.179 0.000 0.982 669 V HN 0.845 nan 8.190 nan 0.000 0.443 670 H N 5.549 124.785 119.070 0.277 0.000 2.727 670 H HA 0.604 5.160 4.556 0.000 0.000 0.330 670 H C -0.901 174.654 175.328 0.378 0.000 0.986 670 H CA -0.774 55.485 56.048 0.350 0.000 1.251 670 H CB 1.561 31.558 29.762 0.391 0.000 1.493 670 H HN 0.685 nan 8.280 nan 0.000 0.515 671 M N 7.053 126.897 119.600 0.406 0.000 2.294 671 M HA 0.400 4.880 4.480 0.000 0.000 0.335 671 M C -1.780 174.690 176.300 0.282 0.000 1.079 671 M CA -0.705 54.725 55.300 0.215 0.000 0.982 671 M CB 0.817 33.552 32.600 0.224 0.000 1.651 671 M HN 0.551 nan 8.290 nan 0.000 0.437 672 F N 2.170 122.124 119.950 0.007 0.000 2.711 672 F HA 0.995 5.522 4.527 0.000 0.000 0.313 672 F C -0.285 175.415 175.800 -0.166 0.000 1.141 672 F CA -0.041 57.894 58.000 -0.108 0.000 0.941 672 F CB 0.754 39.626 39.000 -0.215 0.000 1.349 672 F HN 0.900 nan 8.300 nan 0.000 0.464 673 G N 0.285 108.950 108.800 -0.225 0.000 2.297 673 G HA2 -0.014 3.946 3.960 0.000 0.000 0.209 673 G HA3 -0.014 3.946 3.960 0.000 0.000 0.209 673 G C -1.609 172.763 174.900 -0.879 0.000 1.267 673 G CA -0.680 43.852 45.100 -0.946 0.000 1.127 673 G HN 1.168 nan 8.290 nan 0.000 0.498 674 H N 0.562 119.130 119.070 -0.838 0.000 2.553 674 H HA 0.450 5.006 4.556 0.000 0.000 0.222 674 H C 0.284 175.396 175.328 -0.359 0.000 1.779 674 H CA 0.017 55.593 56.048 -0.787 0.000 1.241 674 H CB 0.095 29.599 29.762 -0.431 0.000 1.647 674 H HN 0.667 nan 8.280 nan 0.000 0.523 675 V N -0.563 119.242 119.914 -0.182 0.000 2.789 675 V HA 0.688 4.808 4.120 0.000 0.000 0.311 675 V C 0.016 176.191 176.094 0.134 0.000 1.073 675 V CA -1.067 61.211 62.300 -0.036 0.000 0.921 675 V CB 1.556 33.284 31.823 -0.159 0.000 1.009 675 V HN 0.210 nan 8.190 nan 0.000 0.426 676 V N 0.887 120.846 119.914 0.074 0.000 3.155 676 V HA 0.703 4.823 4.120 0.000 0.000 0.313 676 V C 0.069 176.133 176.094 -0.051 0.000 1.162 676 V CA -0.937 61.404 62.300 0.069 0.000 1.048 676 V CB 1.245 33.124 31.823 0.094 0.000 1.092 676 V HN 1.097 nan 8.190 nan 0.000 0.447 677 Q N 0.135 119.903 119.800 -0.054 0.000 2.451 677 Q HA -0.157 4.183 4.340 0.000 0.000 0.305 677 Q C 0.323 176.252 176.000 -0.118 0.000 1.345 677 Q CA 0.888 56.643 55.803 -0.079 0.000 0.854 677 Q CB -1.626 27.068 28.738 -0.074 0.000 1.162 677 Q HN 1.245 nan 8.270 nan 0.000 0.440 678 T N -2.559 111.919 114.554 -0.127 0.000 2.918 678 T HA 0.579 4.929 4.350 0.000 0.000 0.283 678 T C -0.302 174.384 174.700 -0.023 0.000 1.001 678 T CA -0.624 61.395 62.100 -0.134 0.000 1.041 678 T CB 2.185 70.943 68.868 -0.184 0.000 1.028 678 T HN 0.394 nan 8.240 nan 0.000 0.511 679 H N 0.597 119.593 119.070 -0.122 0.000 3.079 679 H HA 0.495 5.051 4.556 0.000 0.000 0.356 679 H C -2.139 173.173 175.328 -0.026 0.000 1.221 679 H CA -0.757 55.249 56.048 -0.071 0.000 1.185 679 H CB 1.677 31.400 29.762 -0.064 0.000 1.882 679 H HN 0.546 nan 8.280 nan 0.000 0.543 680 L N 3.567 124.517 121.223 -0.456 0.000 2.408 680 L HA 0.404 4.744 4.340 0.000 0.000 0.268 680 L C -0.651 176.037 176.870 -0.302 0.000 0.986 680 L CA -0.453 54.259 54.840 -0.212 0.000 0.820 680 L CB 2.143 44.163 42.059 -0.065 0.000 1.303 680 L HN 0.701 nan 8.230 nan 0.000 0.411 681 E N 0.867 121.036 120.200 -0.052 0.000 2.412 681 E HA 0.547 4.897 4.350 0.000 0.000 0.279 681 E C -1.655 175.000 176.600 0.091 0.000 0.984 681 E CA -1.001 55.391 56.400 -0.013 0.000 0.788 681 E CB 2.051 31.776 29.700 0.041 0.000 1.277 681 E HN 0.619 nan 8.360 nan 0.000 0.455 682 H N 0.426 119.518 119.070 0.038 0.000 2.572 682 H HA 0.558 5.115 4.556 0.000 0.000 0.359 682 H C -1.177 174.182 175.328 0.051 0.000 1.134 682 H CA -1.042 55.035 56.048 0.049 0.000 1.187 682 H CB 1.823 31.609 29.762 0.039 0.000 1.597 682 H HN 0.521 nan 8.280 nan 0.000 0.524 683 Q N 1.403 121.282 119.800 0.132 0.000 2.377 683 Q HA 0.441 4.781 4.340 0.000 0.000 0.271 683 Q C -0.986 175.090 176.000 0.127 0.000 1.077 683 Q CA -0.987 54.865 55.803 0.082 0.000 0.820 683 Q CB 3.215 31.984 28.738 0.052 0.000 1.347 683 Q HN 0.531 nan 8.270 nan 0.000 0.444 684 V N 4.030 124.006 119.914 0.103 0.000 2.239 684 V HA 0.363 4.483 4.120 0.000 0.000 0.267 684 V C -2.180 173.947 176.094 0.054 0.000 1.056 684 V CA -1.500 60.851 62.300 0.086 0.000 0.830 684 V CB 0.329 32.203 31.823 0.084 0.000 1.090 684 V HN 0.691 nan 8.190 nan 0.000 0.459 685 P HA 0.298 nan 4.420 nan 0.000 0.275 685 P C 0.435 177.747 177.300 0.019 0.000 1.228 685 P CA -0.340 62.774 63.100 0.023 0.000 0.786 685 P CB 1.108 32.817 31.700 0.014 0.000 0.927 686 D N -0.086 120.320 120.400 0.009 0.000 2.077 686 D HA -0.063 4.577 4.640 0.000 0.000 0.193 686 D C 0.279 176.582 176.300 0.005 0.000 0.989 686 D CA 1.578 55.582 54.000 0.007 0.000 0.831 686 D CB -0.468 40.332 40.800 0.001 0.000 0.979 686 D HN 0.343 nan 8.370 nan 0.000 0.449 687 T N 2.557 117.108 114.554 -0.004 0.000 2.799 687 T HA 0.396 4.746 4.350 0.000 0.000 0.286 687 T C -2.421 172.271 174.700 -0.014 0.000 0.973 687 T CA -1.403 60.693 62.100 -0.008 0.000 1.035 687 T CB 1.831 70.688 68.868 -0.019 0.000 0.932 687 T HN -0.122 nan 8.240 nan 0.000 0.469 688 P HA 0.091 nan 4.420 nan 0.000 0.265 688 P C 0.811 178.075 177.300 -0.060 0.000 1.193 688 P CA -0.207 62.897 63.100 0.006 0.000 0.765 688 P CB 0.491 32.217 31.700 0.044 0.000 0.823 689 V N 1.816 121.647 119.914 -0.137 0.000 2.667 689 V HA -0.087 4.033 4.120 0.000 0.000 0.252 689 V C 0.603 176.335 176.094 -0.604 0.000 1.065 689 V CA 1.519 63.569 62.300 -0.418 0.000 1.083 689 V CB -0.842 30.623 31.823 -0.598 0.000 0.692 689 V HN 0.406 nan 8.190 nan 0.000 0.468 690 F N -0.756 119.210 119.950 0.027 0.000 2.520 690 F HA 0.665 5.192 4.527 0.000 0.000 0.322 690 F C 0.326 176.139 175.800 0.021 0.000 1.103 690 F CA -0.400 57.614 58.000 0.024 0.000 0.926 690 F CB 1.881 40.898 39.000 0.028 0.000 1.154 690 F HN -0.198 nan 8.300 nan 0.000 0.453 691 S N 0.000 115.822 115.700 0.203 0.000 2.498 691 S HA 0.000 4.470 4.470 0.000 0.000 0.327 691 S CA 0.000 58.270 58.200 0.117 0.000 1.107 691 S CB 0.000 63.240 63.200 0.067 0.000 0.593 691 S HN 0.000 nan 8.310 nan 0.000 0.517