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 2wt2_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 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 3.951 3.960 -0.014 0.000 0.244 386 G C 0.000 174.883 174.900 -0.029 0.000 0.946 386 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 387 G N 0.520 109.301 108.800 -0.031 0.000 2.485 387 G HA2 -0.083 3.869 3.960 -0.014 0.000 0.221 387 G HA3 -0.083 3.869 3.960 -0.014 0.000 0.221 387 G C 1.626 176.506 174.900 -0.034 0.000 1.115 387 G CA 1.850 46.928 45.100 -0.037 0.000 0.751 387 G HN 0.422 nan 8.290 nan 0.000 0.567 388 Q N 0.127 119.911 119.800 -0.027 0.000 2.029 388 Q HA -0.158 4.173 4.340 -0.014 0.000 0.209 388 Q C 2.256 178.240 176.000 -0.027 0.000 0.999 388 Q CA 1.359 57.148 55.803 -0.024 0.000 0.857 388 Q CB -0.361 28.366 28.738 -0.019 0.000 0.926 388 Q HN 0.479 nan 8.270 nan 0.000 0.415 389 Q N -1.120 118.664 119.800 -0.027 0.000 2.280 389 Q HA 0.195 4.526 4.340 -0.014 0.000 0.202 389 Q C 0.756 176.736 176.000 -0.033 0.000 0.903 389 Q CA 0.669 56.456 55.803 -0.027 0.000 0.948 389 Q CB 0.794 29.517 28.738 -0.024 0.000 1.058 389 Q HN 0.618 nan 8.270 nan 0.000 0.493 390 G N 1.538 110.315 108.800 -0.039 0.000 2.141 390 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.231 390 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.231 390 G C -0.034 174.834 174.900 -0.053 0.000 0.984 390 G CA -0.341 44.731 45.100 -0.048 0.000 0.660 390 G HN 0.257 nan 8.290 nan 0.000 0.525 391 R N -0.070 120.401 120.500 -0.050 0.000 2.246 391 R HA 0.621 4.952 4.340 -0.014 0.000 0.332 391 R C -0.101 176.160 176.300 -0.065 0.000 0.974 391 R CA -0.521 55.545 56.100 -0.057 0.000 0.837 391 R CB 0.823 31.096 30.300 -0.046 0.000 1.145 391 R HN 0.277 nan 8.270 nan 0.000 0.467 392 I N 5.548 126.067 120.570 -0.085 0.000 2.668 392 I HA 0.213 4.374 4.170 -0.014 0.000 0.276 392 I C -1.597 174.428 176.117 -0.152 0.000 1.139 392 I CA -1.917 59.328 61.300 -0.092 0.000 1.133 392 I CB 1.709 39.663 38.000 -0.077 0.000 1.327 392 I HN 0.363 nan 8.210 nan 0.000 0.520 393 P HA -0.047 nan 4.420 nan 0.000 0.216 393 P C 0.890 177.768 177.300 -0.704 0.000 1.153 393 P CA 1.720 64.532 63.100 -0.480 0.000 0.844 393 P CB 0.321 31.745 31.700 -0.460 0.000 0.787 394 F N -2.118 117.774 119.950 -0.095 0.000 2.671 394 F HA 0.180 4.713 4.527 0.009 0.000 0.303 394 F C 0.751 176.437 175.800 -0.191 0.000 0.935 394 F CA 0.047 57.964 58.000 -0.140 0.000 1.136 394 F CB 0.274 39.118 39.000 -0.259 0.000 0.929 394 F HN -0.436 nan 8.300 nan 0.000 0.659 395 V N 2.791 122.679 119.914 -0.044 0.000 2.376 395 V HA 0.406 4.518 4.120 -0.014 0.000 0.287 395 V C -1.177 174.901 176.094 -0.025 0.000 1.015 395 V CA -0.608 61.656 62.300 -0.060 0.000 0.834 395 V CB 1.816 33.563 31.823 -0.128 0.000 1.001 395 V HN -0.004 nan 8.190 nan 0.000 0.428 396 L N 9.212 130.434 121.223 -0.001 0.000 2.313 396 L HA 0.639 4.971 4.340 -0.014 0.000 0.273 396 L C -2.497 174.376 176.870 0.004 0.000 1.028 396 L CA -1.876 52.960 54.840 -0.007 0.000 0.871 396 L CB 1.361 43.416 42.059 -0.007 0.000 1.242 396 L HN 0.358 nan 8.230 nan 0.000 0.434 397 P HA 0.169 nan 4.420 nan 0.000 0.268 397 P C -0.835 176.468 177.300 0.005 0.000 1.204 397 P CA 0.269 63.373 63.100 0.008 0.000 0.768 397 P CB 0.521 32.224 31.700 0.005 0.000 0.842 398 L N 5.462 126.693 121.223 0.012 0.000 2.556 398 L HA 0.277 4.609 4.340 -0.014 0.000 0.243 398 L C -1.494 175.386 176.870 0.016 0.000 1.331 398 L CA -1.339 53.508 54.840 0.011 0.000 0.927 398 L CB 1.598 43.667 42.059 0.016 0.000 1.219 398 L HN 0.265 nan 8.230 nan 0.000 0.490 399 P HA -0.084 nan 4.420 nan 0.000 0.229 399 P C 0.363 177.672 177.300 0.015 0.000 1.160 399 P CA 0.948 64.057 63.100 0.014 0.000 0.777 399 P CB 0.488 32.194 31.700 0.010 0.000 0.814 400 D N -0.227 120.182 120.400 0.014 0.000 2.342 400 D HA 0.232 4.863 4.640 -0.014 0.000 0.221 400 D C 1.225 177.538 176.300 0.022 0.000 1.101 400 D CA 0.540 54.550 54.000 0.016 0.000 0.837 400 D CB 0.495 41.302 40.800 0.012 0.000 0.938 400 D HN 0.149 nan 8.370 nan 0.000 0.508 401 G N 0.208 109.024 108.800 0.026 0.000 2.796 401 G HA2 -0.220 3.732 3.960 -0.014 0.000 0.571 401 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.571 401 G C -0.503 174.420 174.900 0.038 0.000 1.370 401 G CA -0.660 44.462 45.100 0.036 0.000 0.856 401 G HN 0.103 nan 8.290 nan 0.000 0.538 402 V N 2.650 122.596 119.914 0.052 0.000 2.326 402 V HA 0.504 4.616 4.120 -0.014 0.000 0.281 402 V C -1.495 174.643 176.094 0.072 0.000 1.015 402 V CA -0.924 61.412 62.300 0.060 0.000 0.823 402 V CB 1.215 33.079 31.823 0.068 0.000 1.009 402 V HN 0.772 nan 8.190 nan 0.000 0.436 403 P HA 0.204 nan 4.420 nan 0.000 0.272 403 P C 0.186 177.527 177.300 0.069 0.000 1.230 403 P CA -0.215 62.920 63.100 0.058 0.000 0.788 403 P CB 0.315 32.043 31.700 0.046 0.000 0.949 404 T N 1.317 115.908 114.554 0.062 0.000 2.829 404 T HA 0.351 4.693 4.350 -0.014 0.000 0.293 404 T C 1.290 176.023 174.700 0.056 0.000 0.970 404 T CA 1.661 63.798 62.100 0.061 0.000 1.168 404 T CB -0.564 68.330 68.868 0.044 0.000 0.911 404 T HN 0.799 nan 8.240 nan 0.000 0.535 405 G N 2.359 111.197 108.800 0.063 0.000 2.195 405 G HA2 -0.052 3.900 3.960 -0.014 0.000 0.224 405 G HA3 -0.052 3.900 3.960 -0.014 0.000 0.224 405 G C 0.263 175.203 174.900 0.067 0.000 0.990 405 G CA -0.116 45.017 45.100 0.056 0.000 0.639 405 G HN 1.098 nan 8.290 nan 0.000 0.514 406 A N 0.023 122.890 122.820 0.079 0.000 2.322 406 A HA 0.789 5.101 4.320 -0.014 0.000 0.269 406 A C 0.505 178.150 177.584 0.102 0.000 1.094 406 A CA 0.793 52.885 52.037 0.091 0.000 0.807 406 A CB 0.860 19.909 19.000 0.083 0.000 1.047 406 A HN 0.977 nan 8.150 nan 0.000 0.487 407 S N 0.353 116.131 115.700 0.130 0.000 2.473 407 S HA 0.565 5.027 4.470 -0.014 0.000 0.307 407 S C -0.555 174.138 174.600 0.156 0.000 1.094 407 S CA -0.232 58.045 58.200 0.128 0.000 1.070 407 S CB 0.768 64.032 63.200 0.107 0.000 1.019 407 S HN 0.505 nan 8.310 nan 0.000 0.480 408 I N 3.232 123.861 120.570 0.099 0.000 2.321 408 I HA 0.399 4.560 4.170 -0.014 0.000 0.291 408 I C -0.775 175.397 176.117 0.092 0.000 0.998 408 I CA -0.614 60.737 61.300 0.085 0.000 1.227 408 I CB 1.469 39.486 38.000 0.028 0.000 1.368 408 I HN 0.230 nan 8.210 nan 0.000 0.466 409 V N 7.190 127.187 119.914 0.138 0.000 2.417 409 V HA 0.391 4.503 4.120 -0.014 0.000 0.291 409 V C -0.395 175.750 176.094 0.084 0.000 1.024 409 V CA -0.709 61.667 62.300 0.126 0.000 0.861 409 V CB 1.856 33.806 31.823 0.212 0.000 0.985 409 V HN 0.418 nan 8.190 nan 0.000 0.436 410 L N 5.081 126.353 121.223 0.081 0.000 2.307 410 L HA 0.674 5.006 4.340 -0.014 0.000 0.284 410 L C -0.265 176.613 176.870 0.013 0.000 1.023 410 L CA 0.202 55.078 54.840 0.061 0.000 0.810 410 L CB 1.530 43.673 42.059 0.141 0.000 1.231 410 L HN 0.728 nan 8.230 nan 0.000 0.423 411 E N 3.451 123.576 120.200 -0.125 0.000 2.212 411 E HA 0.847 5.188 4.350 -0.014 0.000 0.268 411 E C -0.642 175.682 176.600 -0.461 0.000 0.902 411 E CA -0.891 55.339 56.400 -0.283 0.000 0.779 411 E CB 2.039 31.643 29.700 -0.160 0.000 1.172 411 E HN 0.915 nan 8.360 nan 0.000 0.409 412 G N 0.921 109.237 108.800 -0.808 0.000 2.411 412 G HA2 0.361 4.312 3.960 -0.014 0.000 0.295 412 G HA3 0.361 4.312 3.960 -0.014 0.000 0.295 412 G C -1.191 173.256 174.900 -0.754 0.000 1.542 412 G CA -0.663 44.014 45.100 -0.705 0.000 0.814 412 G HN 0.303 nan 8.290 nan 0.000 0.557 413 T N 1.115 115.491 114.554 -0.297 0.000 2.829 413 T HA 0.584 4.925 4.350 -0.014 0.000 0.280 413 T C 0.264 174.949 174.700 -0.026 0.000 0.999 413 T CA -0.398 61.650 62.100 -0.086 0.000 0.983 413 T CB 1.481 70.396 68.868 0.078 0.000 0.968 413 T HN 0.451 nan 8.240 nan 0.000 0.446 414 L N 3.416 124.699 121.223 0.100 0.000 2.380 414 L HA 0.326 4.657 4.340 -0.014 0.000 0.273 414 L C 1.436 178.353 176.870 0.079 0.000 1.138 414 L CA -0.574 54.327 54.840 0.101 0.000 0.832 414 L CB 0.802 42.961 42.059 0.165 0.000 1.124 414 L HN 0.800 nan 8.230 nan 0.000 0.454 415 T N -0.092 114.513 114.554 0.084 0.000 2.813 415 T HA 0.158 4.500 4.350 -0.014 0.000 0.297 415 T C -1.879 172.867 174.700 0.078 0.000 1.036 415 T CA -1.522 60.625 62.100 0.078 0.000 1.044 415 T CB 0.729 69.683 68.868 0.143 0.000 0.993 415 T HN 0.378 nan 8.240 nan 0.000 0.535 416 P HA 0.042 nan 4.420 nan 0.000 0.221 416 P C 0.929 178.264 177.300 0.057 0.000 1.145 416 P CA 0.697 63.834 63.100 0.062 0.000 0.795 416 P CB 0.144 31.876 31.700 0.054 0.000 0.775 417 S N -1.487 114.247 115.700 0.058 0.000 2.664 417 S HA 0.438 4.900 4.470 -0.014 0.000 0.245 417 S C 0.518 175.117 174.600 -0.003 0.000 1.019 417 S CA -0.524 57.693 58.200 0.028 0.000 0.996 417 S CB -0.457 62.767 63.200 0.040 0.000 0.878 417 S HN 0.075 nan 8.310 nan 0.000 0.493 418 A N 1.026 123.866 122.820 0.034 0.000 2.531 418 A HA 0.303 4.614 4.320 -0.014 0.000 0.236 418 A C 1.245 178.821 177.584 -0.013 0.000 1.062 418 A CA 0.114 52.166 52.037 0.026 0.000 0.760 418 A CB 0.186 19.222 19.000 0.060 0.000 0.995 418 A HN 0.707 nan 8.150 nan 0.000 0.501 419 V N -0.327 119.578 119.914 -0.015 0.000 3.562 419 V HA 0.569 4.680 4.120 -0.014 0.000 0.270 419 V C 0.179 176.345 176.094 0.119 0.000 1.418 419 V CA 0.722 63.027 62.300 0.009 0.000 1.033 419 V CB -1.347 30.453 31.823 -0.039 0.000 0.820 419 V HN 1.263 nan 8.190 nan 0.000 0.441 420 F N 0.261 120.160 119.950 -0.086 0.000 2.741 420 F HA 0.817 5.338 4.527 -0.009 0.000 0.311 420 F C -1.581 174.182 175.800 -0.063 0.000 1.149 420 F CA -1.821 56.057 58.000 -0.203 0.000 0.930 420 F CB 1.607 40.367 39.000 -0.400 0.000 1.312 420 F HN 0.123 nan 8.300 nan 0.000 0.450 421 F N -0.405 119.225 119.950 -0.533 0.000 2.631 421 F HA 0.886 5.412 4.527 -0.003 0.000 0.308 421 F C -1.753 173.934 175.800 -0.188 0.000 1.097 421 F CA -0.860 56.763 58.000 -0.628 0.000 0.952 421 F CB 2.006 40.767 39.000 -0.398 0.000 1.307 421 F HN 0.642 nan 8.300 nan 0.000 0.450 422 T N 3.803 118.401 114.554 0.073 0.000 2.881 422 T HA 0.593 4.935 4.350 -0.014 0.000 0.290 422 T C -1.875 172.998 174.700 0.289 0.000 1.000 422 T CA -0.421 61.723 62.100 0.073 0.000 0.978 422 T CB 1.661 70.714 68.868 0.308 0.000 0.997 422 T HN 0.783 nan 8.240 nan 0.000 0.443 423 L N 3.484 124.854 121.223 0.244 0.000 2.319 423 L HA 0.563 4.894 4.340 -0.014 0.000 0.281 423 L C -1.213 175.785 176.870 0.214 0.000 1.005 423 L CA -0.320 54.693 54.840 0.289 0.000 0.828 423 L CB 1.074 43.316 42.059 0.305 0.000 1.227 423 L HN 0.500 nan 8.230 nan 0.000 0.415 424 D N 5.908 126.451 120.400 0.239 0.000 2.256 424 D HA 0.390 5.021 4.640 -0.014 0.000 0.240 424 D C -0.630 175.748 176.300 0.131 0.000 1.062 424 D CA -0.053 54.077 54.000 0.216 0.000 0.832 424 D CB 2.248 43.214 40.800 0.276 0.000 1.135 424 D HN 0.458 nan 8.370 nan 0.000 0.484 425 L N 2.406 123.665 121.223 0.061 0.000 2.264 425 L HA 0.360 4.692 4.340 -0.014 0.000 0.287 425 L C -0.027 176.864 176.870 0.036 0.000 1.039 425 L CA -0.876 53.972 54.840 0.014 0.000 0.829 425 L CB 1.254 43.255 42.059 -0.097 0.000 1.211 425 L HN -0.052 nan 8.230 nan 0.000 0.427 426 V N 2.056 122.002 119.914 0.054 0.000 2.644 426 V HA 0.444 4.556 4.120 -0.014 0.000 0.295 426 V C 0.370 176.490 176.094 0.043 0.000 1.053 426 V CA -0.298 62.033 62.300 0.051 0.000 0.987 426 V CB 1.767 33.628 31.823 0.063 0.000 1.006 426 V HN 0.766 nan 8.190 nan 0.000 0.472 427 T N 2.651 117.227 114.554 0.036 0.000 2.879 427 T HA 0.649 4.990 4.350 -0.014 0.000 0.290 427 T C 0.052 174.765 174.700 0.022 0.000 0.993 427 T CA 0.767 62.890 62.100 0.037 0.000 0.975 427 T CB 0.673 69.572 68.868 0.052 0.000 0.981 427 T HN 1.782 nan 8.240 nan 0.000 0.439 428 G N 6.258 115.071 108.800 0.022 0.000 2.645 428 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.246 428 G HA3 -0.184 3.767 3.960 -0.014 0.000 0.246 428 G C -1.754 173.151 174.900 0.009 0.000 1.322 428 G CA -0.104 45.003 45.100 0.013 0.000 0.898 428 G HN 0.691 nan 8.290 nan 0.000 0.573 429 P HA 0.126 nan 4.420 nan 0.000 0.212 429 P C 1.504 178.799 177.300 -0.008 0.000 1.178 429 P CA 3.535 66.633 63.100 -0.003 0.000 0.915 429 P CB -0.012 31.681 31.700 -0.012 0.000 0.788 430 A N -2.831 119.971 122.820 -0.029 0.000 2.671 430 A HA 0.296 4.607 4.320 -0.014 0.000 0.265 430 A C 0.520 178.055 177.584 -0.082 0.000 1.148 430 A CA -0.072 51.935 52.037 -0.049 0.000 0.977 430 A CB -0.127 18.831 19.000 -0.069 0.000 1.242 430 A HN 0.084 nan 8.150 nan 0.000 0.591 431 S N 0.652 116.312 115.700 -0.066 0.000 2.580 431 S HA 0.550 5.011 4.470 -0.014 0.000 0.274 431 S C -0.185 174.380 174.600 -0.059 0.000 1.329 431 S CA -0.019 58.129 58.200 -0.087 0.000 1.036 431 S CB 0.783 63.953 63.200 -0.049 0.000 0.919 431 S HN 0.369 nan 8.310 nan 0.000 0.515 432 L N 2.659 123.829 121.223 -0.089 0.000 2.277 432 L HA 0.357 4.688 4.340 -0.014 0.000 0.284 432 L C 1.232 178.141 176.870 0.065 0.000 1.028 432 L CA -0.651 54.181 54.840 -0.014 0.000 0.835 432 L CB 0.903 42.937 42.059 -0.041 0.000 1.215 432 L HN 0.882 nan 8.230 nan 0.000 0.425 433 A N 4.247 127.123 122.820 0.093 0.000 1.902 433 A HA -0.041 4.270 4.320 -0.014 0.000 0.217 433 A C 0.559 178.273 177.584 0.215 0.000 1.181 433 A CA 1.377 53.523 52.037 0.181 0.000 0.623 433 A CB 0.082 19.182 19.000 0.167 0.000 0.818 433 A HN 0.491 nan 8.150 nan 0.000 0.443 434 L N -1.524 119.719 121.223 0.034 0.000 2.476 434 L HA 0.517 4.848 4.340 -0.014 0.000 0.269 434 L C -1.211 175.671 176.870 0.021 0.000 0.965 434 L CA -0.626 54.154 54.840 -0.100 0.000 0.845 434 L CB 1.934 43.779 42.059 -0.357 0.000 1.259 434 L HN 0.349 nan 8.230 nan 0.000 0.403 435 H N 4.740 123.776 119.070 -0.056 0.000 2.638 435 H HA 0.428 4.976 4.556 -0.013 0.000 0.303 435 H C -1.836 173.484 175.328 -0.014 0.000 1.034 435 H CA -0.421 55.667 56.048 0.067 0.000 1.225 435 H CB 0.770 30.699 29.762 0.278 0.000 1.394 435 H HN 0.512 nan 8.280 nan 0.000 0.477 436 F N 6.247 125.971 119.950 -0.378 0.000 2.308 436 F HA 0.312 4.833 4.527 -0.010 0.000 0.370 436 F C -0.793 174.645 175.800 -0.603 0.000 1.100 436 F CA -0.558 57.190 58.000 -0.420 0.000 1.108 436 F CB 0.243 39.091 39.000 -0.253 0.000 1.293 436 F HN 0.614 nan 8.300 nan 0.000 0.478 437 N N 5.945 123.982 118.700 -1.105 0.000 2.443 437 N HA 0.399 5.131 4.740 -0.014 0.000 0.269 437 N C -1.793 173.109 175.510 -1.013 0.000 0.985 437 N CA -0.390 52.068 53.050 -0.987 0.000 0.921 437 N CB 1.650 39.620 38.487 -0.862 0.000 1.195 437 N HN 0.344 nan 8.380 nan 0.000 0.492 438 V N 4.254 123.504 119.914 -1.107 0.000 2.394 438 V HA 0.436 4.547 4.120 -0.014 0.000 0.282 438 V C 0.075 175.888 176.094 -0.469 0.000 1.031 438 V CA -0.536 61.236 62.300 -0.880 0.000 0.881 438 V CB 1.042 32.092 31.823 -1.289 0.000 0.982 438 V HN 0.597 nan 8.190 nan 0.000 0.451 439 R N 4.607 124.986 120.500 -0.201 0.000 2.360 439 R HA 0.573 4.904 4.340 -0.014 0.000 0.318 439 R C -1.024 175.254 176.300 -0.038 0.000 0.950 439 R CA -0.709 55.303 56.100 -0.146 0.000 0.837 439 R CB 1.716 31.932 30.300 -0.140 0.000 1.165 439 R HN 0.512 nan 8.270 nan 0.000 0.458 440 L N 5.079 126.270 121.223 -0.055 0.000 2.678 440 L HA 0.375 4.706 4.340 -0.014 0.000 0.250 440 L C -2.512 174.272 176.870 -0.143 0.000 1.455 440 L CA -2.187 52.605 54.840 -0.079 0.000 0.823 440 L CB 0.790 42.902 42.059 0.088 0.000 1.107 440 L HN 0.399 nan 8.230 nan 0.000 0.514 441 P HA 0.091 nan 4.420 nan 0.000 0.272 441 P C 1.145 178.331 177.300 -0.190 0.000 1.223 441 P CA -0.184 62.728 63.100 -0.312 0.000 0.784 441 P CB 1.254 32.570 31.700 -0.639 0.000 0.923 442 L N -0.421 120.710 121.223 -0.153 0.000 2.141 442 L HA -0.025 4.306 4.340 -0.014 0.000 0.209 442 L C 1.133 177.977 176.870 -0.043 0.000 1.094 442 L CA 1.552 56.337 54.840 -0.091 0.000 0.763 442 L CB -0.250 41.743 42.059 -0.109 0.000 0.908 442 L HN 0.431 nan 8.230 nan 0.000 0.437 443 E N -0.559 119.633 120.200 -0.013 0.000 2.272 443 E HA 0.554 4.895 4.350 -0.014 0.000 0.269 443 E C -0.230 176.397 176.600 0.046 0.000 0.877 443 E CA 0.226 56.642 56.400 0.027 0.000 0.755 443 E CB 2.303 32.045 29.700 0.070 0.000 1.192 443 E HN 0.166 nan 8.360 nan 0.000 0.422 444 G N 2.416 111.224 108.800 0.014 0.000 2.525 444 G HA2 -0.145 3.806 3.960 -0.014 0.000 0.685 444 G HA3 -0.145 3.806 3.960 -0.014 0.000 0.685 444 G C -0.809 174.049 174.900 -0.070 0.000 1.290 444 G CA -0.945 44.168 45.100 0.022 0.000 0.915 444 G HN 0.437 nan 8.290 nan 0.000 0.548 445 E N 0.654 120.809 120.200 -0.076 0.000 2.354 445 E HA 0.317 4.658 4.350 -0.014 0.000 0.269 445 E C 0.658 177.006 176.600 -0.420 0.000 1.036 445 E CA -0.162 56.089 56.400 -0.249 0.000 0.876 445 E CB 0.740 30.297 29.700 -0.239 0.000 1.009 445 E HN 0.607 nan 8.360 nan 0.000 0.416 446 K N 2.690 122.740 120.400 -0.583 0.000 2.174 446 K HA 0.369 4.680 4.320 -0.014 0.000 0.275 446 K C -0.843 175.316 176.600 -0.735 0.000 1.015 446 K CA -0.301 55.593 56.287 -0.656 0.000 0.933 446 K CB 0.892 32.790 32.500 -1.004 0.000 1.025 446 K HN 0.497 nan 8.250 nan 0.000 0.463 447 H N 0.635 119.667 119.070 -0.064 0.000 3.016 447 H HA 0.467 5.014 4.556 -0.015 0.000 0.362 447 H C -0.949 174.438 175.328 0.100 0.000 1.233 447 H CA -0.799 55.281 56.048 0.054 0.000 1.124 447 H CB 1.909 31.656 29.762 -0.024 0.000 1.850 447 H HN 0.441 nan 8.280 nan 0.000 0.549 448 I N 2.077 122.750 120.570 0.172 0.000 2.441 448 I HA 0.420 4.581 4.170 -0.014 0.000 0.295 448 I C -0.783 175.237 176.117 -0.161 0.000 0.994 448 I CA -0.993 60.223 61.300 -0.140 0.000 1.144 448 I CB 1.843 39.730 38.000 -0.188 0.000 1.314 448 I HN 0.160 nan 8.210 nan 0.000 0.445 449 V N 5.112 124.833 119.914 -0.321 0.000 2.483 449 V HA 0.338 4.450 4.120 -0.014 0.000 0.297 449 V C -0.548 175.387 176.094 -0.265 0.000 1.027 449 V CA -0.529 61.642 62.300 -0.215 0.000 0.855 449 V CB 1.665 33.373 31.823 -0.192 0.000 0.995 449 V HN 0.808 nan 8.190 nan 0.000 0.424 450 C N 4.925 124.176 119.300 -0.081 0.000 2.351 450 C HA 0.799 5.250 4.460 -0.014 0.000 0.326 450 C C 0.275 175.344 174.990 0.132 0.000 1.272 450 C CA -0.370 58.604 59.018 -0.074 0.000 1.650 450 C CB 0.872 28.634 27.740 0.036 0.000 2.257 450 C HN 0.944 nan 8.230 nan 0.000 0.505 451 N N 0.204 118.955 118.700 0.085 0.000 3.020 451 N HA 0.547 5.278 4.740 -0.014 0.000 0.248 451 N C -1.194 174.583 175.510 0.444 0.000 1.480 451 N CA -0.155 53.157 53.050 0.436 0.000 0.874 451 N CB 2.319 41.080 38.487 0.457 0.000 1.433 451 N HN 0.761 nan 8.380 nan 0.000 0.530 452 S N -0.227 115.816 115.700 0.571 0.000 2.634 452 S HA 0.763 5.225 4.470 -0.014 0.000 0.296 452 S C -0.749 173.960 174.600 0.181 0.000 1.104 452 S CA -0.783 57.642 58.200 0.374 0.000 0.920 452 S CB 2.688 66.125 63.200 0.396 0.000 1.111 452 S HN 0.610 nan 8.310 nan 0.000 0.493 453 R N 0.307 120.738 120.500 -0.116 0.000 2.574 453 R HA 0.360 4.692 4.340 -0.014 0.000 0.288 453 R C -1.489 174.661 176.300 -0.250 0.000 1.004 453 R CA -0.297 55.540 56.100 -0.439 0.000 0.895 453 R CB 1.712 31.345 30.300 -1.112 0.000 1.191 453 R HN 0.848 nan 8.270 nan 0.000 0.444 454 E N 2.129 122.210 120.200 -0.200 0.000 2.130 454 E HA 0.350 4.692 4.350 -0.014 0.000 0.284 454 E C 0.272 176.770 176.600 -0.170 0.000 1.018 454 E CA 0.445 56.767 56.400 -0.130 0.000 0.817 454 E CB 1.501 31.158 29.700 -0.071 0.000 1.078 454 E HN 0.900 nan 8.360 nan 0.000 0.396 455 G N 2.453 111.167 108.800 -0.143 0.000 2.601 455 G HA2 -0.336 3.615 3.960 -0.014 0.000 0.252 455 G HA3 -0.336 3.615 3.960 -0.014 0.000 0.252 455 G C 0.828 175.603 174.900 -0.208 0.000 1.294 455 G CA -0.007 45.008 45.100 -0.141 0.000 0.912 455 G HN 0.500 nan 8.290 nan 0.000 0.574 456 S N -0.241 115.351 115.700 -0.181 0.000 2.436 456 S HA 0.134 4.595 4.470 -0.014 0.000 0.228 456 S C 2.303 176.743 174.600 -0.266 0.000 1.014 456 S CA 1.834 59.913 58.200 -0.202 0.000 0.950 456 S CB -0.029 63.087 63.200 -0.140 0.000 0.784 456 S HN 0.775 nan 8.310 nan 0.000 0.504 457 S N 0.869 116.418 115.700 -0.251 0.000 2.807 457 S HA 0.170 4.631 4.470 -0.014 0.000 0.247 457 S C 0.561 175.010 174.600 -0.252 0.000 1.078 457 S CA -0.415 57.665 58.200 -0.199 0.000 0.867 457 S CB -0.283 62.860 63.200 -0.095 0.000 0.797 457 S HN 0.353 nan 8.310 nan 0.000 0.515 458 N N 1.619 120.185 118.700 -0.223 0.000 2.406 458 N HA 0.098 4.830 4.740 -0.014 0.000 0.269 458 N C -1.438 173.963 175.510 -0.182 0.000 1.210 458 N CA -0.031 52.943 53.050 -0.126 0.000 0.966 458 N CB -0.203 38.239 38.487 -0.075 0.000 1.293 458 N HN 0.266 nan 8.380 nan 0.000 0.491 459 W N 2.034 123.327 121.300 -0.013 0.000 2.251 459 W HA 0.428 5.078 4.660 -0.017 0.000 0.329 459 W C 1.423 177.959 176.519 0.029 0.000 1.234 459 W CA -0.518 56.828 57.345 0.001 0.000 1.228 459 W CB 0.802 30.255 29.460 -0.012 0.000 1.135 459 W HN 0.434 nan 8.180 nan 0.000 0.576 460 G N 0.877 109.895 108.800 0.363 0.000 2.509 460 G HA2 0.251 4.202 3.960 -0.014 0.000 0.269 460 G HA3 0.251 4.202 3.960 -0.014 0.000 0.269 460 G C -1.012 174.030 174.900 0.236 0.000 1.416 460 G CA -0.644 44.606 45.100 0.251 0.000 1.052 460 G HN 0.442 nan 8.290 nan 0.000 0.542 461 E N -0.272 120.032 120.200 0.172 0.000 2.338 461 E HA 0.215 4.557 4.350 -0.014 0.000 0.272 461 E C -0.173 176.529 176.600 0.168 0.000 1.029 461 E CA -0.080 56.397 56.400 0.128 0.000 0.872 461 E CB 0.531 30.275 29.700 0.075 0.000 1.015 461 E HN 0.347 nan 8.360 nan 0.000 0.417 462 E N 2.638 122.909 120.200 0.119 0.000 2.259 462 E HA 0.185 4.526 4.350 -0.014 0.000 0.281 462 E C -0.887 175.789 176.600 0.126 0.000 1.037 462 E CA -0.516 55.956 56.400 0.121 0.000 0.854 462 E CB 1.304 31.017 29.700 0.022 0.000 1.051 462 E HN 0.271 nan 8.360 nan 0.000 0.409 463 V N 4.857 124.896 119.914 0.208 0.000 2.407 463 V HA 0.284 4.395 4.120 -0.014 0.000 0.278 463 V C 0.154 176.325 176.094 0.127 0.000 1.037 463 V CA -0.503 61.907 62.300 0.182 0.000 0.900 463 V CB 0.928 32.931 31.823 0.299 0.000 0.983 463 V HN 0.589 nan 8.190 nan 0.000 0.459 464 R N 4.818 125.367 120.500 0.083 0.000 2.320 464 R HA 0.455 4.786 4.340 -0.014 0.000 0.319 464 R C -2.687 173.664 176.300 0.085 0.000 0.969 464 R CA -1.630 54.507 56.100 0.062 0.000 0.857 464 R CB 1.659 31.977 30.300 0.030 0.000 1.160 464 R HN 0.503 nan 8.270 nan 0.000 0.491 465 P HA 0.070 nan 4.420 nan 0.000 0.271 465 P C 0.101 177.467 177.300 0.110 0.000 1.216 465 P CA -0.296 62.864 63.100 0.100 0.000 0.771 465 P CB 0.892 32.656 31.700 0.107 0.000 0.864 466 Q N 0.395 120.251 119.800 0.094 0.000 2.378 466 Q HA -0.030 4.302 4.340 -0.014 0.000 0.205 466 Q C 0.115 176.178 176.000 0.104 0.000 0.954 466 Q CA 0.803 56.664 55.803 0.096 0.000 0.901 466 Q CB 0.230 29.010 28.738 0.069 0.000 0.981 466 Q HN 0.565 nan 8.270 nan 0.000 0.483 467 E N 0.426 120.682 120.200 0.094 0.000 2.283 467 E HA 0.145 4.487 4.350 -0.014 0.000 0.278 467 E C -1.107 175.573 176.600 0.133 0.000 1.027 467 E CA -0.218 56.234 56.400 0.087 0.000 0.843 467 E CB 0.755 30.475 29.700 0.033 0.000 1.062 467 E HN 0.026 nan 8.360 nan 0.000 0.401 468 F N 4.861 124.803 119.950 -0.012 0.000 2.453 468 F HA 0.257 4.778 4.527 -0.010 0.000 0.358 468 F C -1.592 174.176 175.800 -0.053 0.000 1.129 468 F CA -1.964 56.040 58.000 0.006 0.000 1.200 468 F CB 1.246 40.255 39.000 0.014 0.000 1.431 468 F HN 0.232 nan 8.300 nan 0.000 0.503 469 P HA 0.043 nan 4.420 nan 0.000 0.249 469 P C -0.450 176.523 177.300 -0.545 0.000 1.241 469 P CA 0.505 63.348 63.100 -0.429 0.000 0.781 469 P CB -0.141 31.228 31.700 -0.552 0.000 1.088 470 F N 0.425 120.228 119.950 -0.245 0.000 2.440 470 F HA 0.599 5.113 4.527 -0.022 0.000 0.328 470 F C 0.810 176.709 175.800 0.165 0.000 1.070 470 F CA -0.868 57.064 58.000 -0.113 0.000 1.011 470 F CB 1.396 40.221 39.000 -0.292 0.000 1.226 470 F HN -0.235 nan 8.300 nan 0.000 0.491 471 E N 0.784 121.218 120.200 0.390 0.000 2.354 471 E HA 0.301 4.642 4.350 -0.014 0.000 0.283 471 E C -1.123 175.630 176.600 0.255 0.000 0.938 471 E CA -0.919 55.665 56.400 0.306 0.000 0.777 471 E CB 1.485 31.310 29.700 0.209 0.000 1.222 471 E HN 0.558 nan 8.360 nan 0.000 0.423 472 R N 2.398 123.020 120.500 0.204 0.000 2.697 472 R HA -0.055 4.276 4.340 -0.014 0.000 0.265 472 R C 0.145 176.527 176.300 0.136 0.000 1.009 472 R CA 1.276 57.469 56.100 0.154 0.000 1.099 472 R CB 0.128 30.493 30.300 0.109 0.000 0.965 472 R HN 0.776 nan 8.270 nan 0.000 0.428 473 E N -0.957 119.317 120.200 0.123 0.000 3.975 473 E HA -0.224 4.118 4.350 -0.014 0.000 0.342 473 E C -0.591 176.083 176.600 0.123 0.000 0.677 473 E CA 1.299 57.765 56.400 0.110 0.000 1.238 473 E CB -0.475 29.279 29.700 0.091 0.000 1.665 473 E HN 0.427 nan 8.360 nan 0.000 0.429 474 K N 1.133 121.626 120.400 0.155 0.000 2.206 474 K HA 0.376 4.687 4.320 -0.014 0.000 0.264 474 K C -2.376 174.337 176.600 0.189 0.000 0.967 474 K CA -2.128 54.252 56.287 0.155 0.000 0.844 474 K CB 1.347 33.942 32.500 0.159 0.000 1.099 474 K HN -0.059 nan 8.250 nan 0.000 0.441 475 P HA 0.298 nan 4.420 nan 0.000 0.277 475 P C -0.759 176.615 177.300 0.123 0.000 1.240 475 P CA -0.334 62.789 63.100 0.039 0.000 0.798 475 P CB 0.391 32.085 31.700 -0.010 0.000 0.979 476 F N -0.652 119.332 119.950 0.057 0.000 2.643 476 F HA 0.732 5.264 4.527 0.009 0.000 0.314 476 F C -1.668 174.151 175.800 0.032 0.000 1.096 476 F CA -1.540 56.496 58.000 0.059 0.000 0.953 476 F CB 0.921 40.021 39.000 0.167 0.000 1.345 476 F HN -0.004 nan 8.300 nan 0.000 0.468 477 V N 2.851 122.946 119.914 0.301 0.000 2.444 477 V HA 0.508 4.620 4.120 -0.014 0.000 0.294 477 V C -1.181 175.094 176.094 0.303 0.000 1.022 477 V CA -0.560 61.862 62.300 0.202 0.000 0.850 477 V CB 1.478 33.338 31.823 0.061 0.000 0.992 477 V HN 0.818 nan 8.190 nan 0.000 0.426 478 L N 7.088 128.518 121.223 0.345 0.000 2.287 478 L HA 0.757 5.088 4.340 -0.014 0.000 0.287 478 L C -0.633 176.274 176.870 0.062 0.000 1.022 478 L CA 0.072 55.024 54.840 0.187 0.000 0.814 478 L CB 1.674 43.880 42.059 0.245 0.000 1.217 478 L HN 0.438 nan 8.230 nan 0.000 0.420 479 V N 6.750 126.661 119.914 -0.004 0.000 2.448 479 V HA 0.481 4.593 4.120 -0.014 0.000 0.295 479 V C -0.086 175.986 176.094 -0.037 0.000 1.025 479 V CA -0.421 61.872 62.300 -0.011 0.000 0.859 479 V CB 1.605 33.415 31.823 -0.021 0.000 0.988 479 V HN 0.598 nan 8.190 nan 0.000 0.431 480 I N 5.218 125.774 120.570 -0.023 0.000 2.359 480 I HA 0.406 4.567 4.170 -0.014 0.000 0.284 480 I C -0.383 175.763 176.117 0.048 0.000 1.018 480 I CA -0.669 60.624 61.300 -0.012 0.000 1.173 480 I CB 1.687 39.645 38.000 -0.070 0.000 1.326 480 I HN 0.288 nan 8.210 nan 0.000 0.462 481 V N 6.621 126.581 119.914 0.077 0.000 2.465 481 V HA 0.294 4.405 4.120 -0.014 0.000 0.279 481 V C 0.501 176.695 176.094 0.167 0.000 1.045 481 V CA -0.575 61.782 62.300 0.095 0.000 0.938 481 V CB 1.787 33.648 31.823 0.064 0.000 0.986 481 V HN 0.438 nan 8.190 nan 0.000 0.467 482 I N 5.075 125.750 120.570 0.174 0.000 2.241 482 I HA 0.265 4.426 4.170 -0.014 0.000 0.294 482 I C 0.721 176.917 176.117 0.133 0.000 1.145 482 I CA 0.276 61.721 61.300 0.242 0.000 1.261 482 I CB -0.137 38.001 38.000 0.229 0.000 1.475 482 I HN 0.794 nan 8.210 nan 0.000 0.533 483 Q N 2.484 122.340 119.800 0.092 0.000 2.226 483 Q HA 0.224 4.556 4.340 -0.014 0.000 0.171 483 Q C 1.392 177.396 176.000 0.007 0.000 1.077 483 Q CA -0.398 55.428 55.803 0.039 0.000 1.135 483 Q CB 0.730 29.484 28.738 0.026 0.000 1.413 483 Q HN 0.452 nan 8.270 nan 0.000 0.589 484 S N 0.660 116.356 115.700 -0.007 0.000 2.343 484 S HA -0.118 4.343 4.470 -0.014 0.000 0.219 484 S C 0.599 175.171 174.600 -0.047 0.000 1.033 484 S CA 1.628 59.819 58.200 -0.016 0.000 1.014 484 S CB -0.089 63.104 63.200 -0.012 0.000 0.915 484 S HN 0.486 nan 8.310 nan 0.000 0.435 485 D N 0.395 120.754 120.400 -0.069 0.000 2.433 485 D HA 0.201 4.833 4.640 -0.014 0.000 0.211 485 D C 0.408 176.604 176.300 -0.174 0.000 1.114 485 D CA 0.273 54.212 54.000 -0.102 0.000 0.837 485 D CB 0.705 41.460 40.800 -0.074 0.000 0.984 485 D HN 0.511 nan 8.370 nan 0.000 0.505 486 T N -2.573 111.862 114.554 -0.198 0.000 2.792 486 T HA 0.500 4.842 4.350 -0.014 0.000 0.303 486 T C -1.401 173.146 174.700 -0.256 0.000 1.310 486 T CA -0.852 61.104 62.100 -0.241 0.000 1.007 486 T CB 1.386 70.210 68.868 -0.074 0.000 1.335 486 T HN -0.192 nan 8.240 nan 0.000 0.504 487 Y N 0.817 121.214 120.300 0.161 0.000 2.342 487 Y HA 0.561 5.104 4.550 -0.012 0.000 0.338 487 Y C 0.557 176.526 175.900 0.116 0.000 0.965 487 Y CA -1.128 57.056 58.100 0.140 0.000 1.159 487 Y CB 1.265 39.829 38.460 0.172 0.000 1.157 487 Y HN 0.507 nan 8.280 nan 0.000 0.486 488 Q N 4.388 124.310 119.800 0.203 0.000 2.314 488 Q HA 0.414 4.746 4.340 -0.014 0.000 0.257 488 Q C -0.923 175.133 176.000 0.094 0.000 0.975 488 Q CA -0.200 55.677 55.803 0.122 0.000 0.933 488 Q CB 0.782 29.566 28.738 0.075 0.000 1.195 488 Q HN 0.768 nan 8.270 nan 0.000 0.426 489 I N 2.651 123.265 120.570 0.073 0.000 2.378 489 I HA 0.344 4.506 4.170 -0.014 0.000 0.291 489 I C 0.030 176.136 176.117 -0.018 0.000 0.992 489 I CA -0.491 60.804 61.300 -0.008 0.000 1.154 489 I CB 2.010 39.985 38.000 -0.043 0.000 1.315 489 I HN 0.309 nan 8.210 nan 0.000 0.448 490 T N 5.299 119.824 114.554 -0.048 0.000 2.876 490 T HA 0.598 4.939 4.350 -0.014 0.000 0.289 490 T C -0.564 174.096 174.700 -0.067 0.000 1.014 490 T CA -0.491 61.582 62.100 -0.045 0.000 0.986 490 T CB 2.489 71.339 68.868 -0.029 0.000 1.021 490 T HN 0.200 nan 8.240 nan 0.000 0.458 491 V N 3.854 123.713 119.914 -0.092 0.000 2.638 491 V HA 0.381 4.493 4.120 -0.014 0.000 0.306 491 V C -0.234 175.804 176.094 -0.092 0.000 1.052 491 V CA -1.109 61.119 62.300 -0.120 0.000 0.885 491 V CB 1.675 33.291 31.823 -0.347 0.000 0.999 491 V HN 1.001 nan 8.190 nan 0.000 0.424 492 N N 3.727 122.415 118.700 -0.020 0.000 2.716 492 N HA -0.220 4.511 4.740 -0.014 0.000 0.250 492 N C 1.180 176.673 175.510 -0.027 0.000 1.033 492 N CA 1.585 54.629 53.050 -0.010 0.000 0.727 492 N CB -1.046 37.432 38.487 -0.014 0.000 0.950 492 N HN 1.606 nan 8.380 nan 0.000 0.541 493 G N -1.913 106.870 108.800 -0.028 0.000 2.162 493 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.260 493 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.260 493 G C -0.103 174.778 174.900 -0.032 0.000 0.976 493 G CA 0.778 45.860 45.100 -0.030 0.000 0.655 493 G HN 0.390 nan 8.290 nan 0.000 0.533 494 K N 0.748 121.123 120.400 -0.042 0.000 2.323 494 K HA 0.486 4.797 4.320 -0.014 0.000 0.259 494 K C -2.670 173.907 176.600 -0.038 0.000 0.947 494 K CA -2.214 54.049 56.287 -0.039 0.000 0.819 494 K CB 2.118 34.589 32.500 -0.048 0.000 1.109 494 K HN -0.018 nan 8.250 nan 0.000 0.429 495 P HA -0.022 nan 4.420 nan 0.000 0.264 495 P C 0.296 177.593 177.300 -0.005 0.000 1.193 495 P CA -0.156 62.941 63.100 -0.006 0.000 0.763 495 P CB 0.587 32.290 31.700 0.005 0.000 0.810 496 L N 5.313 126.541 121.223 0.008 0.000 2.453 496 L HA 0.439 4.770 4.340 -0.014 0.000 0.190 496 L C 0.096 177.009 176.870 0.072 0.000 1.093 496 L CA 1.097 55.953 54.840 0.027 0.000 0.834 496 L CB 0.385 42.464 42.059 0.033 0.000 1.090 496 L HN 0.252 nan 8.230 nan 0.000 0.489 497 V N -0.376 119.598 119.914 0.099 0.000 3.098 497 V HA 0.423 4.534 4.120 -0.014 0.000 0.294 497 V C -1.958 174.227 176.094 0.153 0.000 1.351 497 V CA -0.764 61.617 62.300 0.135 0.000 0.999 497 V CB 2.093 34.032 31.823 0.193 0.000 1.104 497 V HN 0.243 nan 8.190 nan 0.000 0.438 498 D N 4.354 124.839 120.400 0.143 0.000 2.329 498 D HA 0.454 5.085 4.640 -0.014 0.000 0.232 498 D C -1.038 175.380 176.300 0.198 0.000 1.088 498 D CA 0.384 54.471 54.000 0.146 0.000 0.835 498 D CB 1.355 42.199 40.800 0.073 0.000 1.078 498 D HN 0.432 nan 8.370 nan 0.000 0.495 499 F N 4.716 124.735 119.950 0.115 0.000 2.436 499 F HA 0.473 4.993 4.527 -0.012 0.000 0.340 499 F C -2.271 173.555 175.800 0.044 0.000 1.113 499 F CA -2.437 55.644 58.000 0.135 0.000 1.022 499 F CB 1.463 40.617 39.000 0.258 0.000 1.128 499 F HN 0.156 nan 8.300 nan 0.000 0.466 500 P HA 0.014 nan 4.420 nan 0.000 0.275 500 P C -1.436 175.654 177.300 -0.350 0.000 1.228 500 P CA -0.291 62.569 63.100 -0.400 0.000 0.786 500 P CB 0.864 32.334 31.700 -0.384 0.000 0.927 501 Q N 1.841 121.460 119.800 -0.301 0.000 2.472 501 Q HA 0.114 4.446 4.340 -0.014 0.000 0.227 501 Q C 1.054 177.025 176.000 -0.047 0.000 1.156 501 Q CA -0.129 55.518 55.803 -0.259 0.000 0.924 501 Q CB 0.123 28.640 28.738 -0.368 0.000 1.354 501 Q HN 0.306 nan 8.270 nan 0.000 0.525 502 R N 1.685 122.232 120.500 0.078 0.000 2.127 502 R HA 0.161 4.492 4.340 -0.014 0.000 0.217 502 R C 0.171 176.528 176.300 0.096 0.000 1.074 502 R CA 0.678 56.821 56.100 0.072 0.000 0.991 502 R CB 0.444 30.809 30.300 0.107 0.000 0.895 502 R HN 0.400 nan 8.270 nan 0.000 0.450 503 L N 0.763 122.080 121.223 0.157 0.000 2.341 503 L HA 0.389 4.721 4.340 -0.014 0.000 0.267 503 L C -0.310 176.648 176.870 0.147 0.000 1.009 503 L CA -1.094 53.823 54.840 0.128 0.000 0.819 503 L CB 1.839 43.972 42.059 0.123 0.000 1.323 503 L HN -0.007 nan 8.230 nan 0.000 0.425 504 Q N 0.616 120.478 119.800 0.103 0.000 2.241 504 Q HA 0.481 4.813 4.340 -0.014 0.000 0.262 504 Q C 0.267 176.322 176.000 0.091 0.000 1.014 504 Q CA -0.248 55.616 55.803 0.101 0.000 0.885 504 Q CB 1.907 30.684 28.738 0.066 0.000 1.311 504 Q HN 0.830 nan 8.270 nan 0.000 0.461 505 G N 1.598 110.453 108.800 0.091 0.000 2.401 505 G HA2 -0.223 3.728 3.960 -0.014 0.000 0.283 505 G HA3 -0.223 3.728 3.960 -0.014 0.000 0.283 505 G C -0.161 174.780 174.900 0.068 0.000 1.117 505 G CA -0.249 44.893 45.100 0.070 0.000 1.051 505 G HN 0.469 nan 8.290 nan 0.000 0.510 506 I N 0.743 121.360 120.570 0.080 0.000 2.683 506 I HA 0.168 4.330 4.170 -0.014 0.000 0.286 506 I C 1.866 178.011 176.117 0.046 0.000 1.175 506 I CA 1.198 62.534 61.300 0.060 0.000 1.429 506 I CB 0.864 38.893 38.000 0.049 0.000 1.371 506 I HN 0.468 nan 8.210 nan 0.000 0.569 507 T N 2.932 117.509 114.554 0.040 0.000 2.985 507 T HA 0.271 4.612 4.350 -0.014 0.000 0.254 507 T C 0.393 175.113 174.700 0.033 0.000 1.021 507 T CA -0.433 61.688 62.100 0.034 0.000 0.957 507 T CB 0.266 69.153 68.868 0.033 0.000 1.047 507 T HN 0.759 nan 8.240 nan 0.000 0.511 508 R N -0.373 120.149 120.500 0.038 0.000 2.752 508 R HA 0.745 5.077 4.340 -0.014 0.000 0.277 508 R C -2.176 174.152 176.300 0.048 0.000 1.024 508 R CA -1.077 55.047 56.100 0.039 0.000 0.866 508 R CB 0.649 30.977 30.300 0.046 0.000 1.278 508 R HN 0.076 nan 8.270 nan 0.000 0.473 509 A N 0.784 123.635 122.820 0.051 0.000 2.304 509 A HA 0.643 4.955 4.320 -0.014 0.000 0.314 509 A C -0.962 176.689 177.584 0.110 0.000 1.187 509 A CA -0.596 51.485 52.037 0.073 0.000 0.810 509 A CB 1.727 20.759 19.000 0.052 0.000 1.183 509 A HN 0.556 nan 8.150 nan 0.000 0.487 510 S N 2.162 117.967 115.700 0.176 0.000 2.498 510 S HA 0.604 5.066 4.470 -0.014 0.000 0.317 510 S C -0.990 173.828 174.600 0.362 0.000 1.090 510 S CA -0.449 57.909 58.200 0.264 0.000 1.089 510 S CB 0.481 63.888 63.200 0.345 0.000 0.997 510 S HN 0.825 nan 8.310 nan 0.000 0.470 511 L N 4.430 125.902 121.223 0.415 0.000 2.322 511 L HA 0.828 5.160 4.340 -0.014 0.000 0.279 511 L C -0.237 177.019 176.870 0.644 0.000 1.036 511 L CA 0.326 55.457 54.840 0.485 0.000 0.807 511 L CB 1.899 44.203 42.059 0.409 0.000 1.226 511 L HN 0.645 nan 8.230 nan 0.000 0.433 512 S N 2.251 118.258 115.700 0.513 0.000 2.541 512 S HA 0.932 5.394 4.470 -0.014 0.000 0.271 512 S C -0.482 174.174 174.600 0.093 0.000 1.133 512 S CA 0.231 58.679 58.200 0.412 0.000 0.876 512 S CB 1.236 64.851 63.200 0.692 0.000 1.105 512 S HN 1.475 nan 8.310 nan 0.000 0.470 513 G N 2.540 111.233 108.800 -0.178 0.000 2.318 513 G HA2 -0.011 3.940 3.960 -0.014 0.000 0.367 513 G HA3 -0.011 3.940 3.960 -0.014 0.000 0.367 513 G C -1.641 172.847 174.900 -0.688 0.000 1.260 513 G CA -0.362 44.217 45.100 -0.869 0.000 1.055 513 G HN 0.614 nan 8.290 nan 0.000 0.484 514 D N 1.458 121.496 120.400 -0.604 0.000 3.085 514 D HA 0.357 4.989 4.640 -0.014 0.000 0.243 514 D C 0.385 176.655 176.300 -0.050 0.000 1.232 514 D CA 0.505 54.306 54.000 -0.331 0.000 0.913 514 D CB -0.096 40.661 40.800 -0.071 0.000 1.108 514 D HN 0.355 nan 8.370 nan 0.000 0.468 515 L N 0.409 121.615 121.223 -0.028 0.000 2.346 515 L HA 0.528 4.860 4.340 -0.014 0.000 0.276 515 L C 0.285 177.227 176.870 0.120 0.000 1.006 515 L CA -1.105 53.738 54.840 0.005 0.000 0.817 515 L CB 2.041 44.019 42.059 -0.136 0.000 1.272 515 L HN -0.128 nan 8.230 nan 0.000 0.421 516 V N -1.288 118.553 119.914 -0.122 0.000 3.158 516 V HA 0.568 4.680 4.120 -0.014 0.000 0.315 516 V C 0.088 175.926 176.094 -0.426 0.000 1.148 516 V CA -1.080 60.996 62.300 -0.373 0.000 1.042 516 V CB 1.477 32.837 31.823 -0.773 0.000 1.101 516 V HN 0.757 nan 8.190 nan 0.000 0.448 517 F N -0.043 119.845 119.950 -0.103 0.000 3.019 517 F HA -0.192 4.322 4.527 -0.023 0.000 0.259 517 F C 0.964 176.639 175.800 -0.209 0.000 0.976 517 F CA 0.542 58.457 58.000 -0.142 0.000 0.876 517 F CB -2.174 36.752 39.000 -0.124 0.000 0.784 517 F HN 0.879 nan 8.300 nan 0.000 0.786 518 T N -1.050 113.405 114.554 -0.165 0.000 2.882 518 T HA 0.671 5.012 4.350 -0.014 0.000 0.287 518 T C -0.128 174.441 174.700 -0.219 0.000 1.014 518 T CA -0.779 61.162 62.100 -0.265 0.000 1.049 518 T CB 2.571 71.176 68.868 -0.438 0.000 1.001 518 T HN 0.491 nan 8.240 nan 0.000 0.525 519 R N 1.193 121.578 120.500 -0.190 0.000 2.523 519 R HA 0.493 4.824 4.340 -0.014 0.000 0.278 519 R C -1.779 174.461 176.300 -0.100 0.000 1.150 519 R CA -0.595 55.423 56.100 -0.135 0.000 0.987 519 R CB 1.125 31.367 30.300 -0.096 0.000 1.232 519 R HN 0.720 nan 8.270 nan 0.000 0.424 520 L N 3.179 124.350 121.223 -0.087 0.000 2.317 520 L HA 0.653 4.984 4.340 -0.014 0.000 0.281 520 L C -0.486 176.354 176.870 -0.050 0.000 1.024 520 L CA -0.488 54.324 54.840 -0.046 0.000 0.810 520 L CB 2.361 44.397 42.059 -0.037 0.000 1.240 520 L HN 0.682 nan 8.230 nan 0.000 0.427 521 T N 3.188 117.725 114.554 -0.028 0.000 2.916 521 T HA 0.461 4.802 4.350 -0.014 0.000 0.305 521 T C -0.843 173.812 174.700 -0.074 0.000 1.119 521 T CA -0.559 61.478 62.100 -0.104 0.000 1.008 521 T CB 2.216 70.999 68.868 -0.142 0.000 1.129 521 T HN 0.436 nan 8.240 nan 0.000 0.480 522 M N 2.976 122.472 119.600 -0.172 0.000 2.311 522 M HA 0.527 4.999 4.480 -0.014 0.000 0.325 522 M C -1.944 174.221 176.300 -0.225 0.000 1.061 522 M CA -0.733 54.517 55.300 -0.082 0.000 0.957 522 M CB 1.256 33.831 32.600 -0.043 0.000 1.646 522 M HN 0.733 nan 8.290 nan 0.000 0.434 523 Y N 5.311 125.612 120.300 0.003 0.000 2.352 523 Y HA 0.508 5.022 4.550 -0.059 0.000 0.339 523 Y C -2.004 173.902 175.900 0.009 0.000 0.992 523 Y CA -1.680 56.422 58.100 0.003 0.000 1.100 523 Y CB 1.076 39.537 38.460 0.002 0.000 1.192 523 Y HN 0.504 nan 8.280 nan 0.000 0.458 524 P HA 0.082 nan 4.420 nan 0.000 0.274 524 P C -2.241 175.114 177.300 0.090 0.000 1.260 524 P CA -1.473 61.677 63.100 0.084 0.000 0.793 524 P CB 0.578 32.310 31.700 0.053 0.000 1.048 525 P HA -0.091 nan 4.420 nan 0.000 0.218 525 P C 1.071 178.399 177.300 0.047 0.000 1.146 525 P CA 1.844 64.976 63.100 0.053 0.000 0.813 525 P CB -0.389 31.337 31.700 0.043 0.000 0.778 526 G N -0.744 108.086 108.800 0.048 0.000 4.294 526 G HA2 0.160 4.111 3.960 -0.014 0.000 0.301 526 G HA3 0.160 4.111 3.960 -0.014 0.000 0.301 526 G C -0.902 174.028 174.900 0.051 0.000 1.321 526 G CA -0.044 45.081 45.100 0.041 0.000 1.190 526 G HN 0.045 nan 8.290 nan 0.000 0.600 527 D N -0.145 120.294 120.400 0.065 0.000 2.593 527 D HA 0.387 5.019 4.640 -0.014 0.000 0.251 527 D C -1.446 174.865 176.300 0.019 0.000 1.140 527 D CA -1.310 52.737 54.000 0.080 0.000 0.855 527 D CB 2.685 43.603 40.800 0.197 0.000 1.267 527 D HN -0.108 nan 8.370 nan 0.000 0.532 528 P HA -0.101 nan 4.420 nan 0.000 0.217 528 P C 1.278 178.527 177.300 -0.084 0.000 1.150 528 P CA 0.825 63.907 63.100 -0.031 0.000 0.832 528 P CB 0.341 32.031 31.700 -0.016 0.000 0.787 529 R N -0.338 120.080 120.500 -0.136 0.000 2.115 529 R HA 0.002 4.334 4.340 -0.014 0.000 0.226 529 R C -0.775 175.370 176.300 -0.257 0.000 1.100 529 R CA 1.208 57.196 56.100 -0.187 0.000 0.980 529 R CB -2.103 28.093 30.300 -0.173 0.000 0.875 529 R HN 0.155 nan 8.270 nan 0.000 0.445 530 P HA -0.221 nan 4.420 nan 0.000 0.214 530 P C 1.287 178.490 177.300 -0.162 0.000 1.169 530 P CA 2.639 65.543 63.100 -0.326 0.000 0.908 530 P CB -0.327 31.202 31.700 -0.286 0.000 0.791 531 T N -3.775 110.712 114.554 -0.111 0.000 2.881 531 T HA -0.155 4.187 4.350 -0.014 0.000 0.270 531 T C 1.707 176.371 174.700 -0.059 0.000 1.068 531 T CA 2.007 64.067 62.100 -0.067 0.000 1.131 531 T CB -1.690 67.150 68.868 -0.046 0.000 0.871 531 T HN 0.266 nan 8.240 nan 0.000 0.479 532 T N -0.337 114.176 114.554 -0.068 0.000 2.978 532 T HA 0.204 4.545 4.350 -0.014 0.000 0.262 532 T C 0.791 175.459 174.700 -0.053 0.000 1.063 532 T CA -0.388 61.680 62.100 -0.053 0.000 1.140 532 T CB -0.698 68.140 68.868 -0.050 0.000 0.886 532 T HN 0.274 nan 8.240 nan 0.000 0.470 533 L N 2.085 123.265 121.223 -0.071 0.000 2.615 533 L HA 0.335 4.666 4.340 -0.014 0.000 0.284 533 L C -0.495 176.355 176.870 -0.034 0.000 1.237 533 L CA 0.219 55.022 54.840 -0.061 0.000 0.905 533 L CB -0.332 41.675 42.059 -0.086 0.000 1.149 533 L HN 0.353 nan 8.230 nan 0.000 0.499 534 L N 6.125 127.333 121.223 -0.025 0.000 2.393 534 L HA 0.637 4.969 4.340 -0.014 0.000 0.260 534 L C -2.199 174.665 176.870 -0.010 0.000 1.002 534 L CA -1.785 53.048 54.840 -0.012 0.000 0.818 534 L CB 2.193 44.244 42.059 -0.013 0.000 1.369 534 L HN 0.544 nan 8.230 nan 0.000 0.412 535 P HA 0.345 nan 4.420 nan 0.000 0.278 535 P C -2.722 174.570 177.300 -0.013 0.000 1.258 535 P CA -1.445 61.650 63.100 -0.009 0.000 0.811 535 P CB -0.087 31.623 31.700 0.016 0.000 1.063 536 P HA 0.239 nan 4.420 nan 0.000 0.272 536 P C -2.330 174.963 177.300 -0.011 0.000 1.223 536 P CA -1.252 61.833 63.100 -0.026 0.000 0.784 536 P CB -0.988 30.684 31.700 -0.046 0.000 0.923 537 P HA 0.235 nan 4.420 nan 0.000 0.274 537 P C -1.036 176.267 177.300 0.005 0.000 1.231 537 P CA -0.253 62.848 63.100 0.002 0.000 0.790 537 P CB 0.575 32.274 31.700 -0.001 0.000 0.951 538 A N 2.041 124.873 122.820 0.020 0.000 2.291 538 A HA 0.627 4.939 4.320 -0.014 0.000 0.311 538 A C 0.246 177.846 177.584 0.027 0.000 1.224 538 A CA -0.732 51.322 52.037 0.028 0.000 0.821 538 A CB 0.509 19.539 19.000 0.050 0.000 1.172 538 A HN 0.640 nan 8.150 nan 0.000 0.494 539 A N 4.240 127.072 122.820 0.020 0.000 2.445 539 A HA 0.584 4.896 4.320 -0.014 0.000 0.242 539 A C -1.008 176.593 177.584 0.028 0.000 1.075 539 A CA -1.068 50.980 52.037 0.020 0.000 0.777 539 A CB -0.028 18.979 19.000 0.012 0.000 1.013 539 A HN 0.633 nan 8.150 nan 0.000 0.493 540 P HA -0.037 nan 4.420 nan 0.000 0.230 540 P C 0.365 177.684 177.300 0.032 0.000 1.158 540 P CA 1.078 64.197 63.100 0.032 0.000 0.769 540 P CB 0.105 31.821 31.700 0.027 0.000 0.807 541 L N -0.557 120.683 121.223 0.028 0.000 3.168 541 L HA 0.276 4.608 4.340 -0.014 0.000 0.277 541 L C -0.217 176.671 176.870 0.030 0.000 1.245 541 L CA -0.452 54.405 54.840 0.029 0.000 1.035 541 L CB 0.099 42.171 42.059 0.023 0.000 1.399 541 L HN -0.268 nan 8.230 nan 0.000 0.580 542 D N 1.882 122.303 120.400 0.034 0.000 2.417 542 D HA 0.119 4.750 4.640 -0.014 0.000 0.250 542 D C 0.249 176.583 176.300 0.056 0.000 1.166 542 D CA 0.235 54.258 54.000 0.039 0.000 0.881 542 D CB 1.735 42.559 40.800 0.039 0.000 1.164 542 D HN -0.074 nan 8.370 nan 0.000 0.467 543 V N 0.910 120.859 119.914 0.058 0.000 2.427 543 V HA 0.419 4.530 4.120 -0.014 0.000 0.268 543 V C 0.211 176.369 176.094 0.107 0.000 1.046 543 V CA -0.544 61.797 62.300 0.068 0.000 0.970 543 V CB 0.159 32.015 31.823 0.055 0.000 1.001 543 V HN 0.292 nan 8.190 nan 0.000 0.476 544 I N 7.017 127.647 120.570 0.099 0.000 2.406 544 I HA 0.489 4.651 4.170 -0.014 0.000 0.290 544 I C -2.125 174.012 176.117 0.033 0.000 0.999 544 I CA -2.145 59.220 61.300 0.107 0.000 1.124 544 I CB 2.219 40.277 38.000 0.097 0.000 1.289 544 I HN 0.481 nan 8.210 nan 0.000 0.441 545 P HA 0.018 nan 4.420 nan 0.000 0.266 545 P C -0.853 176.403 177.300 -0.074 0.000 1.195 545 P CA -0.124 62.946 63.100 -0.050 0.000 0.768 545 P CB 0.453 32.089 31.700 -0.107 0.000 0.838 546 D N 2.504 122.874 120.400 -0.050 0.000 2.608 546 D HA 0.140 4.771 4.640 -0.014 0.000 0.224 546 D C 1.099 177.337 176.300 -0.104 0.000 1.123 546 D CA 0.071 54.049 54.000 -0.038 0.000 1.030 546 D CB 0.316 41.110 40.800 -0.010 0.000 1.093 546 D HN 0.328 nan 8.370 nan 0.000 0.497 547 A N 0.585 123.273 122.820 -0.221 0.000 2.072 547 A HA -0.087 4.224 4.320 -0.014 0.000 0.216 547 A C 0.885 178.160 177.584 -0.516 0.000 1.156 547 A CA 0.813 52.550 52.037 -0.499 0.000 0.701 547 A CB 0.016 18.477 19.000 -0.899 0.000 0.816 547 A HN 0.387 nan 8.150 nan 0.000 0.458 548 Y N -2.283 118.086 120.300 0.115 0.000 2.425 548 Y HA 0.347 4.886 4.550 -0.019 0.000 0.261 548 Y C 0.039 176.129 175.900 0.317 0.000 1.084 548 Y CA -0.645 57.597 58.100 0.238 0.000 1.248 548 Y CB 0.845 39.508 38.460 0.339 0.000 1.270 548 Y HN -0.047 nan 8.280 nan 0.000 0.524 549 V N 1.896 121.997 119.914 0.312 0.000 2.588 549 V HA 0.442 4.554 4.120 -0.014 0.000 0.304 549 V C -1.352 174.847 176.094 0.174 0.000 1.042 549 V CA -0.885 61.569 62.300 0.256 0.000 0.877 549 V CB 2.437 34.353 31.823 0.155 0.000 0.996 549 V HN -0.047 nan 8.190 nan 0.000 0.425 550 L N 4.698 126.033 121.223 0.187 0.000 2.342 550 L HA 0.506 4.838 4.340 -0.014 0.000 0.276 550 L C -0.088 176.843 176.870 0.101 0.000 0.997 550 L CA 0.063 54.966 54.840 0.105 0.000 0.838 550 L CB 1.369 43.467 42.059 0.063 0.000 1.224 550 L HN 0.767 nan 8.230 nan 0.000 0.416 551 N N 5.227 123.955 118.700 0.046 0.000 2.520 551 N HA 0.260 4.992 4.740 -0.014 0.000 0.273 551 N C -1.168 174.208 175.510 -0.224 0.000 1.155 551 N CA -0.382 52.573 53.050 -0.159 0.000 0.967 551 N CB 0.654 39.075 38.487 -0.111 0.000 1.092 551 N HN 0.684 nan 8.380 nan 0.000 0.457 552 L N 5.904 126.917 121.223 -0.349 0.000 2.335 552 L HA 0.325 4.657 4.340 -0.014 0.000 0.268 552 L C -1.691 175.002 176.870 -0.295 0.000 1.037 552 L CA -1.747 52.884 54.840 -0.348 0.000 0.895 552 L CB 1.609 43.466 42.059 -0.337 0.000 1.266 552 L HN 0.487 nan 8.230 nan 0.000 0.439 553 P HA -0.130 nan 4.420 nan 0.000 0.218 553 P C 1.029 178.253 177.300 -0.127 0.000 1.148 553 P CA 1.170 64.177 63.100 -0.155 0.000 0.822 553 P CB 0.153 31.800 31.700 -0.088 0.000 0.784 554 T N -4.959 109.527 114.554 -0.113 0.000 3.331 554 T HA 0.571 4.912 4.350 -0.014 0.000 0.282 554 T C 0.902 175.553 174.700 -0.082 0.000 1.010 554 T CA -0.100 61.954 62.100 -0.076 0.000 0.928 554 T CB -0.578 68.273 68.868 -0.029 0.000 1.154 554 T HN 0.271 nan 8.240 nan 0.000 0.516 555 G N 2.154 110.877 108.800 -0.128 0.000 2.574 555 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.295 555 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.295 555 G C -0.468 174.399 174.900 -0.055 0.000 1.300 555 G CA 0.038 45.073 45.100 -0.108 0.000 0.944 555 G HN 0.746 nan 8.290 nan 0.000 0.551 556 L N 0.922 122.148 121.223 0.005 0.000 2.334 556 L HA 0.683 5.014 4.340 -0.014 0.000 0.275 556 L C 0.965 177.873 176.870 0.062 0.000 1.036 556 L CA -0.199 54.692 54.840 0.085 0.000 0.807 556 L CB 2.049 44.191 42.059 0.138 0.000 1.231 556 L HN 1.034 nan 8.230 nan 0.000 0.438 557 T N -0.599 114.013 114.554 0.096 0.000 2.924 557 T HA 0.568 4.909 4.350 -0.014 0.000 0.291 557 T C -2.762 171.989 174.700 0.086 0.000 1.045 557 T CA -2.496 59.645 62.100 0.067 0.000 1.015 557 T CB 1.809 70.712 68.868 0.058 0.000 1.103 557 T HN 0.167 nan 8.240 nan 0.000 0.496 558 P HA 0.119 nan 4.420 nan 0.000 0.264 558 P C 0.222 177.565 177.300 0.072 0.000 1.179 558 P CA 0.293 63.445 63.100 0.086 0.000 0.763 558 P CB 0.155 31.896 31.700 0.067 0.000 0.806 559 R N -1.398 119.146 120.500 0.075 0.000 3.936 559 R HA -0.104 4.227 4.340 -0.014 0.000 0.366 559 R C -0.377 175.957 176.300 0.057 0.000 1.158 559 R CA 0.749 56.884 56.100 0.057 0.000 0.969 559 R CB -3.317 27.005 30.300 0.036 0.000 1.504 559 R HN 0.459 nan 8.270 nan 0.000 0.538 560 T N 1.401 116.009 114.554 0.089 0.000 2.806 560 T HA 0.509 4.850 4.350 -0.014 0.000 0.290 560 T C 0.193 174.961 174.700 0.113 0.000 0.966 560 T CA -0.512 61.639 62.100 0.085 0.000 1.060 560 T CB 1.476 70.443 68.868 0.165 0.000 0.927 560 T HN 0.122 nan 8.240 nan 0.000 0.485 561 L N 5.329 126.590 121.223 0.063 0.000 2.280 561 L HA 0.527 4.859 4.340 -0.014 0.000 0.287 561 L C -0.958 175.971 176.870 0.099 0.000 1.023 561 L CA -0.448 54.441 54.840 0.082 0.000 0.819 561 L CB 0.453 42.540 42.059 0.048 0.000 1.212 561 L HN 0.572 nan 8.230 nan 0.000 0.420 562 L N 4.839 126.143 121.223 0.134 0.000 2.305 562 L HA 0.469 4.800 4.340 -0.014 0.000 0.281 562 L C 0.027 176.956 176.870 0.098 0.000 1.085 562 L CA -0.210 54.710 54.840 0.134 0.000 0.813 562 L CB 1.178 43.311 42.059 0.123 0.000 1.157 562 L HN 0.580 nan 8.230 nan 0.000 0.436 563 T N 2.929 117.546 114.554 0.105 0.000 2.791 563 T HA 0.470 4.811 4.350 -0.014 0.000 0.288 563 T C -0.361 174.411 174.700 0.120 0.000 0.999 563 T CA -0.368 61.794 62.100 0.104 0.000 0.952 563 T CB 1.566 70.494 68.868 0.100 0.000 0.938 563 T HN 0.179 nan 8.240 nan 0.000 0.444 564 V N 4.553 124.545 119.914 0.131 0.000 2.407 564 V HA 0.646 4.758 4.120 -0.014 0.000 0.291 564 V C 0.349 176.546 176.094 0.171 0.000 1.018 564 V CA -0.814 61.575 62.300 0.147 0.000 0.842 564 V CB 1.673 33.594 31.823 0.163 0.000 0.996 564 V HN 1.052 nan 8.190 nan 0.000 0.426 565 T N 1.436 116.014 114.554 0.039 0.000 2.887 565 T HA 0.951 5.292 4.350 -0.014 0.000 0.288 565 T C -0.101 174.321 174.700 -0.462 0.000 1.021 565 T CA -0.294 61.694 62.100 -0.186 0.000 1.000 565 T CB 2.126 70.932 68.868 -0.103 0.000 1.034 565 T HN 1.172 nan 8.240 nan 0.000 0.467 566 G N 0.492 108.651 108.800 -1.069 0.000 2.506 566 G HA2 0.569 4.520 3.960 -0.014 0.000 0.292 566 G HA3 0.569 4.520 3.960 -0.014 0.000 0.292 566 G C -1.427 172.883 174.900 -0.983 0.000 1.425 566 G CA -0.843 43.708 45.100 -0.916 0.000 0.788 566 G HN 0.823 nan 8.290 nan 0.000 0.490 567 T N 2.491 116.770 114.554 -0.459 0.000 2.840 567 T HA 0.633 4.974 4.350 -0.014 0.000 0.287 567 T C -2.789 171.861 174.700 -0.084 0.000 0.991 567 T CA -0.885 61.091 62.100 -0.207 0.000 0.964 567 T CB 2.233 71.034 68.868 -0.111 0.000 0.954 567 T HN 0.317 nan 8.240 nan 0.000 0.438 568 P HA 0.206 nan 4.420 nan 0.000 0.271 568 P C 0.449 177.723 177.300 -0.043 0.000 1.216 568 P CA -0.377 62.722 63.100 -0.002 0.000 0.776 568 P CB 0.212 31.910 31.700 -0.004 0.000 0.881 569 T N 0.496 115.025 114.554 -0.040 0.000 2.766 569 T HA 0.185 4.526 4.350 -0.014 0.000 0.295 569 T C -1.785 172.879 174.700 -0.061 0.000 1.024 569 T CA -1.450 60.647 62.100 -0.006 0.000 1.018 569 T CB -0.376 68.541 68.868 0.082 0.000 1.002 569 T HN 0.180 nan 8.240 nan 0.000 0.532 570 P HA 0.116 nan 4.420 nan 0.000 0.222 570 P C 0.623 177.889 177.300 -0.058 0.000 1.147 570 P CA 0.866 63.941 63.100 -0.041 0.000 0.790 570 P CB -0.018 31.670 31.700 -0.021 0.000 0.780 571 L N -2.181 119.002 121.223 -0.065 0.000 3.202 571 L HA 0.379 4.711 4.340 -0.014 0.000 0.278 571 L C 0.468 177.292 176.870 -0.077 0.000 1.268 571 L CA -0.857 53.948 54.840 -0.059 0.000 1.034 571 L CB -0.090 41.945 42.059 -0.040 0.000 1.407 571 L HN -0.195 nan 8.230 nan 0.000 0.581 572 A N 0.488 123.218 122.820 -0.150 0.000 2.566 572 A HA 0.024 4.335 4.320 -0.014 0.000 0.245 572 A C 1.104 178.701 177.584 0.020 0.000 1.056 572 A CA 0.371 52.330 52.037 -0.129 0.000 0.757 572 A CB 0.213 18.981 19.000 -0.387 0.000 0.979 572 A HN 0.550 nan 8.150 nan 0.000 0.508 573 E N 1.148 121.594 120.200 0.410 0.000 2.166 573 E HA 0.248 4.590 4.350 -0.014 0.000 0.192 573 E C -0.172 176.781 176.600 0.587 0.000 0.967 573 E CA 0.945 57.631 56.400 0.477 0.000 0.840 573 E CB 0.210 30.271 29.700 0.602 0.000 0.795 573 E HN 0.845 nan 8.360 nan 0.000 0.470 574 F N -0.654 119.440 119.950 0.241 0.000 2.773 574 F HA 0.533 5.052 4.527 -0.013 0.000 0.314 574 F C -1.615 174.223 175.800 0.063 0.000 1.160 574 F CA -1.799 56.262 58.000 0.102 0.000 0.920 574 F CB 0.929 39.874 39.000 -0.093 0.000 1.323 574 F HN -0.153 nan 8.300 nan 0.000 0.457 575 F N 0.090 120.025 119.950 -0.026 0.000 2.668 575 F HA 0.889 5.408 4.527 -0.014 0.000 0.309 575 F C -2.071 173.601 175.800 -0.213 0.000 1.117 575 F CA -1.586 56.294 58.000 -0.199 0.000 0.951 575 F CB 1.569 40.447 39.000 -0.205 0.000 1.323 575 F HN 0.553 nan 8.300 nan 0.000 0.451 576 I N 2.293 122.704 120.570 -0.265 0.000 2.608 576 I HA 0.644 4.806 4.170 -0.014 0.000 0.295 576 I C -1.222 174.703 176.117 -0.320 0.000 1.049 576 I CA -1.341 59.657 61.300 -0.503 0.000 1.063 576 I CB 2.381 39.910 38.000 -0.785 0.000 1.248 576 I HN 0.539 nan 8.210 nan 0.000 0.424 577 V N 4.695 124.543 119.914 -0.110 0.000 2.483 577 V HA 0.445 4.556 4.120 -0.014 0.000 0.297 577 V C -0.687 175.426 176.094 0.031 0.000 1.027 577 V CA -0.732 61.586 62.300 0.030 0.000 0.855 577 V CB 1.635 33.539 31.823 0.135 0.000 0.995 577 V HN 0.611 nan 8.190 nan 0.000 0.424 578 N N 3.880 122.652 118.700 0.120 0.000 2.372 578 N HA 0.640 5.371 4.740 -0.014 0.000 0.291 578 N C -1.095 174.518 175.510 0.171 0.000 1.024 578 N CA -0.546 52.621 53.050 0.196 0.000 0.873 578 N CB 2.167 40.861 38.487 0.345 0.000 1.206 578 N HN 0.381 nan 8.380 nan 0.000 0.486 579 L N 2.193 123.471 121.223 0.092 0.000 2.265 579 L HA 0.487 4.819 4.340 -0.014 0.000 0.289 579 L C -0.011 176.956 176.870 0.162 0.000 1.033 579 L CA -0.851 54.049 54.840 0.099 0.000 0.814 579 L CB 0.867 42.904 42.059 -0.036 0.000 1.203 579 L HN 0.326 nan 8.230 nan 0.000 0.423 580 V N -0.069 119.986 119.914 0.235 0.000 2.962 580 V HA 0.500 4.611 4.120 -0.014 0.000 0.313 580 V C 0.483 176.804 176.094 0.377 0.000 1.099 580 V CA -0.697 61.750 62.300 0.246 0.000 0.971 580 V CB 1.776 33.739 31.823 0.233 0.000 1.028 580 V HN 0.508 nan 8.190 nan 0.000 0.430 581 Y N 1.846 122.216 120.300 0.117 0.000 2.153 581 Y HA 0.120 4.661 4.550 -0.015 0.000 0.289 581 Y C 1.097 177.116 175.900 0.198 0.000 1.127 581 Y CA 1.113 59.279 58.100 0.110 0.000 1.131 581 Y CB -0.227 38.262 38.460 0.048 0.000 0.995 581 Y HN 1.011 nan 8.280 nan 0.000 0.505 582 D N -1.238 119.370 120.400 0.346 0.000 2.457 582 D HA 0.398 5.029 4.640 -0.014 0.000 0.240 582 D C -1.420 174.950 176.300 0.117 0.000 1.041 582 D CA -0.719 53.445 54.000 0.274 0.000 0.861 582 D CB 1.719 42.629 40.800 0.184 0.000 1.394 582 D HN -0.149 nan 8.370 nan 0.000 0.473 583 L N 2.258 123.349 121.223 -0.221 0.000 2.278 583 L HA 0.440 4.772 4.340 -0.014 0.000 0.287 583 L C -1.056 175.763 176.870 -0.085 0.000 1.072 583 L CA 0.449 55.071 54.840 -0.363 0.000 0.819 583 L CB -0.107 41.353 42.059 -0.998 0.000 1.176 583 L HN 0.561 nan 8.230 nan 0.000 0.435 584 H N 3.059 122.092 119.070 -0.063 0.000 3.121 584 H HA 0.022 4.570 4.556 -0.013 0.000 0.337 584 H C -0.578 174.796 175.328 0.076 0.000 1.198 584 H CA -0.536 55.516 56.048 0.008 0.000 1.274 584 H CB 0.900 30.660 29.762 -0.003 0.000 1.954 584 H HN 0.607 nan 8.280 nan 0.000 0.531 585 Y N 3.203 123.525 120.300 0.037 0.000 2.145 585 Y HA -0.125 4.418 4.550 -0.013 0.000 0.286 585 Y C 0.905 176.858 175.900 0.089 0.000 1.145 585 Y CA 2.228 60.312 58.100 -0.028 0.000 1.148 585 Y CB 0.239 38.607 38.460 -0.153 0.000 0.981 585 Y HN 0.554 nan 8.280 nan 0.000 0.507 586 D N 0.452 121.015 120.400 0.271 0.000 2.970 586 D HA 0.133 4.764 4.640 -0.014 0.000 0.282 586 D C -0.876 175.337 176.300 -0.146 0.000 1.291 586 D CA -0.004 53.983 54.000 -0.023 0.000 0.967 586 D CB -0.096 40.705 40.800 0.001 0.000 1.017 586 D HN 0.072 nan 8.370 nan 0.000 0.512 587 S N 1.107 116.757 115.700 -0.083 0.000 2.531 587 S HA 0.081 4.543 4.470 -0.014 0.000 0.279 587 S C 1.410 175.857 174.600 -0.254 0.000 1.305 587 S CA -0.375 57.727 58.200 -0.162 0.000 1.058 587 S CB 0.599 63.797 63.200 -0.003 0.000 0.899 587 S HN 0.199 nan 8.310 nan 0.000 0.493 588 K N 3.010 123.243 120.400 -0.277 0.000 2.243 588 K HA 0.129 4.440 4.320 -0.014 0.000 0.201 588 K C -0.129 176.257 176.600 -0.357 0.000 1.051 588 K CA 0.607 56.715 56.287 -0.298 0.000 0.970 588 K CB -0.139 32.225 32.500 -0.227 0.000 0.755 588 K HN 0.502 nan 8.250 nan 0.000 0.465 589 N N 1.101 119.596 118.700 -0.343 0.000 2.626 589 N HA 0.155 4.886 4.740 -0.014 0.000 0.249 589 N C -1.248 173.982 175.510 -0.467 0.000 1.021 589 N CA -0.182 52.553 53.050 -0.524 0.000 0.886 589 N CB 2.142 40.150 38.487 -0.798 0.000 1.149 589 N HN -0.269 nan 8.380 nan 0.000 0.517 590 V N 1.755 121.425 119.914 -0.406 0.000 2.334 590 V HA 0.333 4.445 4.120 -0.014 0.000 0.281 590 V C 1.323 177.362 176.094 -0.092 0.000 1.016 590 V CA -0.535 61.647 62.300 -0.197 0.000 0.832 590 V CB 1.061 32.787 31.823 -0.162 0.000 0.999 590 V HN 0.649 nan 8.190 nan 0.000 0.439 591 A N 4.992 127.821 122.820 0.015 0.000 1.898 591 A HA 0.172 4.484 4.320 -0.014 0.000 0.216 591 A C 0.609 178.354 177.584 0.268 0.000 1.181 591 A CA 1.404 53.550 52.037 0.182 0.000 0.620 591 A CB 0.008 19.184 19.000 0.292 0.000 0.819 591 A HN 0.691 nan 8.150 nan 0.000 0.442 592 L N -1.568 119.701 121.223 0.078 0.000 2.505 592 L HA 0.524 4.855 4.340 -0.014 0.000 0.266 592 L C -1.348 175.527 176.870 0.008 0.000 0.954 592 L CA -0.567 54.211 54.840 -0.103 0.000 0.852 592 L CB 1.914 43.727 42.059 -0.411 0.000 1.282 592 L HN 0.332 nan 8.230 nan 0.000 0.403 593 H N 4.709 123.740 119.070 -0.065 0.000 2.685 593 H HA 0.462 5.010 4.556 -0.015 0.000 0.307 593 H C -1.882 173.406 175.328 -0.067 0.000 1.017 593 H CA -0.423 55.643 56.048 0.031 0.000 1.237 593 H CB 0.837 30.736 29.762 0.228 0.000 1.409 593 H HN 0.520 nan 8.280 nan 0.000 0.488 594 F N 5.991 125.643 119.950 -0.496 0.000 2.334 594 F HA 0.333 4.851 4.527 -0.015 0.000 0.367 594 F C -0.801 174.630 175.800 -0.615 0.000 1.115 594 F CA -0.712 57.004 58.000 -0.474 0.000 1.116 594 F CB 0.447 39.254 39.000 -0.323 0.000 1.230 594 F HN 0.516 nan 8.300 nan 0.000 0.484 595 N N 6.156 124.238 118.700 -1.030 0.000 2.511 595 N HA 0.289 5.021 4.740 -0.014 0.000 0.249 595 N C -1.669 173.312 175.510 -0.881 0.000 0.971 595 N CA -0.167 52.357 53.050 -0.877 0.000 0.938 595 N CB 1.496 39.601 38.487 -0.637 0.000 1.131 595 N HN 0.347 nan 8.380 nan 0.000 0.505 596 V N 2.085 121.408 119.914 -0.985 0.000 2.370 596 V HA 0.638 4.749 4.120 -0.014 0.000 0.279 596 V C 0.882 176.671 176.094 -0.508 0.000 1.029 596 V CA -0.811 60.916 62.300 -0.955 0.000 0.870 596 V CB 1.218 31.980 31.823 -1.768 0.000 0.984 596 V HN 0.646 nan 8.190 nan 0.000 0.451 597 G N 3.487 112.136 108.800 -0.252 0.000 2.461 597 G HA2 0.689 4.641 3.960 -0.014 0.000 0.323 597 G HA3 0.689 4.641 3.960 -0.014 0.000 0.323 597 G C -1.285 173.546 174.900 -0.115 0.000 1.229 597 G CA -0.436 44.638 45.100 -0.042 0.000 0.941 597 G HN 0.402 nan 8.290 nan 0.000 0.477 598 F N 1.313 121.306 119.950 0.070 0.000 2.415 598 F HA 0.353 4.874 4.527 -0.011 0.000 0.348 598 F C 1.628 177.362 175.800 -0.110 0.000 1.119 598 F CA -0.508 57.477 58.000 -0.025 0.000 1.069 598 F CB 2.463 41.531 39.000 0.113 0.000 1.124 598 F HN 0.520 nan 8.300 nan 0.000 0.472 599 T N -2.168 112.306 114.554 -0.133 0.000 3.069 599 T HA 0.329 4.670 4.350 -0.014 0.000 0.252 599 T C 0.288 174.964 174.700 -0.040 0.000 1.053 599 T CA 0.444 62.485 62.100 -0.098 0.000 0.964 599 T CB -0.206 68.531 68.868 -0.218 0.000 1.005 599 T HN 0.550 nan 8.240 nan 0.000 0.532 600 S N -0.443 115.258 115.700 0.001 0.000 2.655 600 S HA 0.340 4.802 4.470 -0.014 0.000 0.266 600 S C -0.602 174.090 174.600 0.153 0.000 1.149 600 S CA -0.604 57.624 58.200 0.047 0.000 0.818 600 S CB 0.628 63.825 63.200 -0.004 0.000 1.130 600 S HN -0.093 nan 8.310 nan 0.000 0.476 601 D N 1.330 121.806 120.400 0.126 0.000 2.158 601 D HA -0.008 4.623 4.640 -0.014 0.000 0.197 601 D C 1.136 177.628 176.300 0.320 0.000 0.995 601 D CA 1.997 56.101 54.000 0.174 0.000 0.846 601 D CB -0.211 40.653 40.800 0.106 0.000 0.941 601 D HN 0.479 nan 8.370 nan 0.000 0.456 602 S N -1.226 114.617 115.700 0.238 0.000 2.733 602 S HA 0.146 4.608 4.470 -0.014 0.000 0.247 602 S C 0.361 175.037 174.600 0.125 0.000 1.043 602 S CA -0.420 57.949 58.200 0.281 0.000 1.066 602 S CB 1.560 64.869 63.200 0.181 0.000 1.045 602 S HN -0.027 nan 8.310 nan 0.000 0.586 603 K N 0.998 121.263 120.400 -0.226 0.000 2.443 603 K HA 0.824 5.135 4.320 -0.014 0.000 0.251 603 K C 0.066 175.856 176.600 -1.350 0.000 0.972 603 K CA -0.495 55.370 56.287 -0.703 0.000 0.833 603 K CB 2.085 34.376 32.500 -0.347 0.000 1.317 603 K HN 0.247 nan 8.250 nan 0.000 0.441 604 G N 0.654 108.421 108.800 -1.720 0.000 2.348 604 G HA2 0.266 4.217 3.960 -0.014 0.000 0.296 604 G HA3 0.266 4.217 3.960 -0.014 0.000 0.296 604 G C -1.775 172.613 174.900 -0.855 0.000 1.258 604 G CA -0.605 43.655 45.100 -1.400 0.000 0.868 604 G HN 0.477 nan 8.290 nan 0.000 0.488 605 H N -0.495 118.477 119.070 -0.163 0.000 2.538 605 H HA 0.681 5.229 4.556 -0.014 0.000 0.353 605 H C -0.671 174.626 175.328 -0.052 0.000 1.109 605 H CA -0.308 55.703 56.048 -0.062 0.000 1.192 605 H CB 1.836 31.532 29.762 -0.109 0.000 1.555 605 H HN 0.397 nan 8.280 nan 0.000 0.518 606 I N 1.649 122.241 120.570 0.036 0.000 2.533 606 I HA 0.575 4.737 4.170 -0.014 0.000 0.290 606 I C -0.454 175.551 176.117 -0.186 0.000 1.056 606 I CA -0.811 60.365 61.300 -0.207 0.000 1.057 606 I CB 2.047 39.913 38.000 -0.223 0.000 1.240 606 I HN 0.552 nan 8.210 nan 0.000 0.423 607 A N 4.929 127.568 122.820 -0.302 0.000 2.455 607 A HA 0.732 5.043 4.320 -0.014 0.000 0.300 607 A C -1.181 176.266 177.584 -0.227 0.000 1.040 607 A CA -0.405 51.522 52.037 -0.183 0.000 0.697 607 A CB 1.468 20.386 19.000 -0.138 0.000 1.265 607 A HN 0.741 nan 8.150 nan 0.000 0.407 608 C N 1.840 121.092 119.300 -0.080 0.000 2.366 608 C HA 0.894 5.346 4.460 -0.014 0.000 0.345 608 C C 0.390 175.390 174.990 0.017 0.000 1.209 608 C CA -0.324 58.612 59.018 -0.137 0.000 2.050 608 C CB 1.047 28.679 27.740 -0.179 0.000 2.359 608 C HN 0.947 nan 8.230 nan 0.000 0.527 609 N N -0.079 118.608 118.700 -0.022 0.000 3.020 609 N HA 0.789 5.520 4.740 -0.014 0.000 0.248 609 N C -1.562 174.188 175.510 0.401 0.000 1.480 609 N CA -0.210 53.033 53.050 0.323 0.000 0.874 609 N CB 1.980 40.659 38.487 0.319 0.000 1.433 609 N HN 0.903 nan 8.380 nan 0.000 0.530 610 A N 0.468 123.624 122.820 0.561 0.000 2.556 610 A HA 0.778 5.089 4.320 -0.014 0.000 0.294 610 A C -1.273 176.359 177.584 0.080 0.000 1.091 610 A CA -0.600 51.657 52.037 0.366 0.000 0.704 610 A CB 1.633 20.909 19.000 0.459 0.000 1.300 610 A HN 0.567 nan 8.150 nan 0.000 0.406 611 R N 1.312 121.600 120.500 -0.354 0.000 2.513 611 R HA 0.650 4.981 4.340 -0.014 0.000 0.301 611 R C -1.543 174.481 176.300 -0.460 0.000 0.968 611 R CA -0.392 55.265 56.100 -0.737 0.000 0.872 611 R CB 1.265 30.572 30.300 -1.656 0.000 1.177 611 R HN 0.806 nan 8.270 nan 0.000 0.444 612 M N 3.971 123.373 119.600 -0.330 0.000 2.043 612 M HA 0.178 4.649 4.480 -0.014 0.000 0.322 612 M C -0.039 176.131 176.300 -0.216 0.000 0.962 612 M CA -0.550 54.611 55.300 -0.232 0.000 0.927 612 M CB 1.506 34.033 32.600 -0.121 0.000 1.466 612 M HN 0.713 nan 8.290 nan 0.000 0.412 613 N N 2.521 121.087 118.700 -0.224 0.000 2.716 613 N HA -0.212 4.520 4.740 -0.014 0.000 0.250 613 N C 0.610 176.006 175.510 -0.190 0.000 1.033 613 N CA 1.738 54.686 53.050 -0.171 0.000 0.727 613 N CB -0.664 37.761 38.487 -0.102 0.000 0.950 613 N HN 1.133 nan 8.380 nan 0.000 0.541 614 G N -3.147 105.485 108.800 -0.280 0.000 2.258 614 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.233 614 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.233 614 G C 0.204 174.926 174.900 -0.297 0.000 1.006 614 G CA 0.312 45.242 45.100 -0.282 0.000 0.620 614 G HN 0.642 nan 8.290 nan 0.000 0.511 615 T N 1.328 115.732 114.554 -0.250 0.000 2.743 615 T HA 0.465 4.806 4.350 -0.014 0.000 0.293 615 T C -0.090 174.490 174.700 -0.200 0.000 0.945 615 T CA -0.233 61.775 62.100 -0.153 0.000 1.030 615 T CB 0.706 69.532 68.868 -0.070 0.000 0.912 615 T HN 0.295 nan 8.240 nan 0.000 0.483 616 W N 2.182 123.451 121.300 -0.052 0.000 2.238 616 W HA 0.496 5.147 4.660 -0.015 0.000 0.321 616 W C 1.148 177.662 176.519 -0.008 0.000 1.293 616 W CA -0.442 56.880 57.345 -0.039 0.000 1.204 616 W CB 0.502 29.923 29.460 -0.065 0.000 1.167 616 W HN 0.859 nan 8.180 nan 0.000 0.553 617 G N 1.115 110.080 108.800 0.276 0.000 2.563 617 G HA2 0.319 4.270 3.960 -0.014 0.000 0.283 617 G HA3 0.319 4.270 3.960 -0.014 0.000 0.283 617 G C -0.585 174.434 174.900 0.198 0.000 1.309 617 G CA -0.788 44.428 45.100 0.194 0.000 1.022 617 G HN 0.391 nan 8.290 nan 0.000 0.501 618 S N 0.117 115.898 115.700 0.135 0.000 2.548 618 S HA 0.165 4.627 4.470 -0.014 0.000 0.277 618 S C 0.247 174.918 174.600 0.118 0.000 1.315 618 S CA -0.306 57.952 58.200 0.097 0.000 1.050 618 S CB 0.839 64.075 63.200 0.060 0.000 0.918 618 S HN 0.524 nan 8.310 nan 0.000 0.497 619 E N 1.878 122.119 120.200 0.069 0.000 2.529 619 E HA -0.032 4.310 4.350 -0.014 0.000 0.259 619 E C -0.416 176.232 176.600 0.080 0.000 0.966 619 E CA 0.326 56.762 56.400 0.060 0.000 0.937 619 E CB 0.252 29.939 29.700 -0.021 0.000 0.923 619 E HN 0.313 nan 8.360 nan 0.000 0.468 620 I N 3.305 123.953 120.570 0.130 0.000 2.321 620 I HA 0.112 4.274 4.170 -0.014 0.000 0.291 620 I C 0.621 176.783 176.117 0.075 0.000 0.998 620 I CA -0.348 61.027 61.300 0.126 0.000 1.227 620 I CB 1.024 39.160 38.000 0.228 0.000 1.368 620 I HN 0.333 nan 8.210 nan 0.000 0.466 621 T N 5.837 120.416 114.554 0.042 0.000 2.907 621 T HA 0.449 4.790 4.350 -0.014 0.000 0.298 621 T C 0.210 174.937 174.700 0.044 0.000 1.017 621 T CA -0.219 61.893 62.100 0.021 0.000 1.118 621 T CB 1.389 70.260 68.868 0.005 0.000 0.948 621 T HN 0.284 nan 8.240 nan 0.000 0.531 622 V N 2.448 122.384 119.914 0.036 0.000 2.495 622 V HA 0.359 4.470 4.120 -0.014 0.000 0.298 622 V C 0.957 177.085 176.094 0.057 0.000 1.031 622 V CA -0.433 61.898 62.300 0.052 0.000 0.871 622 V CB 1.811 33.667 31.823 0.055 0.000 0.988 622 V HN 0.983 nan 8.190 nan 0.000 0.432 623 S N 2.114 117.847 115.700 0.055 0.000 2.456 623 S HA 0.025 4.487 4.470 -0.014 0.000 0.224 623 S C 0.629 175.270 174.600 0.067 0.000 1.035 623 S CA 0.383 58.617 58.200 0.057 0.000 0.940 623 S CB 0.016 63.241 63.200 0.041 0.000 0.799 623 S HN 0.925 nan 8.310 nan 0.000 0.508 624 D N -0.153 120.278 120.400 0.053 0.000 2.313 624 D HA 0.309 4.940 4.640 -0.014 0.000 0.247 624 D C -1.246 175.105 176.300 0.084 0.000 1.094 624 D CA -0.219 53.811 54.000 0.050 0.000 0.925 624 D CB 0.571 41.371 40.800 0.001 0.000 1.188 624 D HN 0.171 nan 8.370 nan 0.000 0.430 625 F N 3.265 123.168 119.950 -0.079 0.000 2.552 625 F HA 0.360 4.877 4.527 -0.016 0.000 0.369 625 F C -1.835 173.881 175.800 -0.141 0.000 1.112 625 F CA -1.763 56.178 58.000 -0.099 0.000 1.129 625 F CB 1.975 40.924 39.000 -0.086 0.000 1.360 625 F HN 0.250 nan 8.300 nan 0.000 0.473 626 P HA 0.137 nan 4.420 nan 0.000 0.261 626 P C -0.625 176.352 177.300 -0.539 0.000 1.352 626 P CA 0.301 63.118 63.100 -0.472 0.000 0.891 626 P CB -0.121 31.242 31.700 -0.561 0.000 1.383 627 F N 0.317 120.123 119.950 -0.240 0.000 2.432 627 F HA 0.619 5.138 4.527 -0.013 0.000 0.329 627 F C 0.795 176.822 175.800 0.377 0.000 1.076 627 F CA -0.613 57.396 58.000 0.015 0.000 1.018 627 F CB 1.417 40.330 39.000 -0.146 0.000 1.201 627 F HN -0.234 nan 8.300 nan 0.000 0.489 628 Q N 1.703 121.892 119.800 0.648 0.000 2.309 628 Q HA 0.391 4.722 4.340 -0.014 0.000 0.273 628 Q C -1.056 175.174 176.000 0.383 0.000 1.040 628 Q CA -0.956 55.161 55.803 0.522 0.000 0.834 628 Q CB 1.833 30.759 28.738 0.312 0.000 1.345 628 Q HN 0.644 nan 8.270 nan 0.000 0.414 629 R N 0.965 121.601 120.500 0.227 0.000 2.570 629 R HA 0.214 4.545 4.340 -0.014 0.000 0.277 629 R C 0.889 177.222 176.300 0.055 0.000 1.039 629 R CA 1.417 57.522 56.100 0.008 0.000 1.065 629 R CB 0.258 30.498 30.300 -0.100 0.000 0.964 629 R HN 1.021 nan 8.270 nan 0.000 0.428 630 G N 1.916 110.735 108.800 0.031 0.000 2.234 630 G HA2 -0.351 3.600 3.960 -0.014 0.000 0.260 630 G HA3 -0.351 3.600 3.960 -0.014 0.000 0.260 630 G C 0.144 175.077 174.900 0.055 0.000 0.987 630 G CA 0.435 45.556 45.100 0.035 0.000 0.625 630 G HN 0.529 nan 8.290 nan 0.000 0.532 631 K N 1.464 121.927 120.400 0.105 0.000 2.235 631 K HA 0.562 4.873 4.320 -0.014 0.000 0.266 631 K C -2.535 174.140 176.600 0.125 0.000 0.980 631 K CA -2.325 54.032 56.287 0.118 0.000 0.849 631 K CB 1.798 34.397 32.500 0.164 0.000 1.098 631 K HN -0.011 nan 8.250 nan 0.000 0.445 632 P HA 0.053 nan 4.420 nan 0.000 0.269 632 P C -1.087 176.261 177.300 0.080 0.000 1.209 632 P CA -0.056 63.022 63.100 -0.037 0.000 0.776 632 P CB 0.237 31.897 31.700 -0.067 0.000 0.876 633 F N -1.393 118.607 119.950 0.083 0.000 2.579 633 F HA 0.735 5.254 4.527 -0.014 0.000 0.324 633 F C -0.583 175.267 175.800 0.084 0.000 1.058 633 F CA -1.051 57.027 58.000 0.130 0.000 0.944 633 F CB 0.795 39.989 39.000 0.324 0.000 1.245 633 F HN -0.012 nan 8.300 nan 0.000 0.477 634 T N 4.411 119.194 114.554 0.381 0.000 2.893 634 T HA 0.428 4.769 4.350 -0.014 0.000 0.324 634 T C -0.955 173.940 174.700 0.325 0.000 1.082 634 T CA -0.274 61.990 62.100 0.273 0.000 0.983 634 T CB 0.564 69.506 68.868 0.124 0.000 1.005 634 T HN 0.680 nan 8.240 nan 0.000 0.475 635 L N 4.155 125.633 121.223 0.426 0.000 2.290 635 L HA 0.466 4.797 4.340 -0.014 0.000 0.284 635 L C -0.255 176.677 176.870 0.104 0.000 1.078 635 L CA 0.221 55.188 54.840 0.212 0.000 0.815 635 L CB 0.748 42.919 42.059 0.186 0.000 1.162 635 L HN 0.552 nan 8.230 nan 0.000 0.435 636 Q N 5.400 125.219 119.800 0.033 0.000 2.353 636 Q HA 0.608 4.940 4.340 -0.014 0.000 0.268 636 Q C -1.306 174.691 176.000 -0.006 0.000 1.045 636 Q CA -0.507 55.315 55.803 0.031 0.000 0.811 636 Q CB 2.732 31.497 28.738 0.045 0.000 1.305 636 Q HN 0.620 nan 8.270 nan 0.000 0.447 637 I N 3.094 123.677 120.570 0.023 0.000 2.411 637 I HA 0.229 4.391 4.170 -0.014 0.000 0.284 637 I C -1.187 175.027 176.117 0.161 0.000 1.012 637 I CA -0.849 60.481 61.300 0.050 0.000 1.119 637 I CB 1.346 39.323 38.000 -0.038 0.000 1.261 637 I HN 0.311 nan 8.210 nan 0.000 0.448 638 L N 6.532 127.872 121.223 0.194 0.000 2.276 638 L HA 0.440 4.772 4.340 -0.014 0.000 0.286 638 L C 0.139 177.191 176.870 0.304 0.000 1.061 638 L CA 0.397 55.357 54.840 0.200 0.000 0.807 638 L CB 1.379 43.514 42.059 0.127 0.000 1.177 638 L HN 0.478 nan 8.230 nan 0.000 0.429 639 T N 6.024 120.747 114.554 0.282 0.000 2.727 639 T HA 0.415 4.756 4.350 -0.014 0.000 0.295 639 T C 0.524 175.310 174.700 0.144 0.000 0.915 639 T CA -0.219 62.036 62.100 0.258 0.000 1.066 639 T CB 0.140 69.152 68.868 0.239 0.000 0.891 639 T HN 0.590 nan 8.240 nan 0.000 0.516 640 R N 1.632 122.172 120.500 0.066 0.000 2.748 640 R HA 0.394 4.725 4.340 -0.014 0.000 0.220 640 R C 1.380 177.668 176.300 -0.020 0.000 1.404 640 R CA -0.932 55.160 56.100 -0.013 0.000 1.039 640 R CB 0.485 30.733 30.300 -0.086 0.000 1.904 640 R HN 0.395 nan 8.270 nan 0.000 0.529 641 E N 0.071 120.228 120.200 -0.071 0.000 2.158 641 E HA -0.024 4.318 4.350 -0.014 0.000 0.191 641 E C 0.902 177.435 176.600 -0.112 0.000 0.982 641 E CA 1.190 57.571 56.400 -0.031 0.000 0.823 641 E CB 0.389 30.071 29.700 -0.030 0.000 0.766 641 E HN 0.592 nan 8.360 nan 0.000 0.468 642 A N 1.080 123.671 122.820 -0.381 0.000 2.551 642 A HA 0.119 4.431 4.320 -0.014 0.000 0.252 642 A C -0.145 176.715 177.584 -1.206 0.000 1.199 642 A CA 0.003 51.704 52.037 -0.561 0.000 0.972 642 A CB 0.450 19.287 19.000 -0.271 0.000 1.153 642 A HN 0.199 nan 8.150 nan 0.000 0.559 643 D N -1.956 117.562 120.400 -1.471 0.000 2.692 643 D HA 0.387 5.018 4.640 -0.014 0.000 0.290 643 D C -1.295 174.626 176.300 -0.631 0.000 1.281 643 D CA -0.537 52.778 54.000 -1.142 0.000 0.804 643 D CB 0.127 40.681 40.800 -0.409 0.000 1.331 643 D HN -0.137 nan 8.370 nan 0.000 0.432 644 F N 0.389 120.412 119.950 0.122 0.000 2.408 644 F HA 0.366 4.885 4.527 -0.013 0.000 0.344 644 F C 1.081 176.957 175.800 0.126 0.000 1.112 644 F CA -0.504 57.632 58.000 0.227 0.000 1.096 644 F CB 1.553 40.740 39.000 0.311 0.000 1.129 644 F HN 0.163 nan 8.300 nan 0.000 0.486 645 Q N 2.562 122.521 119.800 0.265 0.000 2.257 645 Q HA 0.563 4.895 4.340 -0.014 0.000 0.255 645 Q C -1.459 174.625 176.000 0.140 0.000 0.920 645 Q CA -0.609 55.292 55.803 0.164 0.000 0.927 645 Q CB 1.570 30.366 28.738 0.097 0.000 1.229 645 Q HN 0.551 nan 8.270 nan 0.000 0.433 646 V N 5.483 125.446 119.914 0.082 0.000 2.398 646 V HA 0.413 4.525 4.120 -0.014 0.000 0.286 646 V C -0.596 175.485 176.094 -0.023 0.000 1.026 646 V CA -0.672 61.614 62.300 -0.022 0.000 0.868 646 V CB 1.237 32.999 31.823 -0.101 0.000 0.982 646 V HN 0.657 nan 8.190 nan 0.000 0.443 647 L N 5.325 126.526 121.223 -0.037 0.000 2.362 647 L HA 0.725 5.057 4.340 -0.014 0.000 0.271 647 L C -0.368 176.473 176.870 -0.047 0.000 1.002 647 L CA -0.437 54.385 54.840 -0.030 0.000 0.818 647 L CB 2.206 44.264 42.059 -0.001 0.000 1.298 647 L HN 0.383 nan 8.230 nan 0.000 0.420 648 V N 1.203 121.073 119.914 -0.073 0.000 2.540 648 V HA 0.373 4.484 4.120 -0.014 0.000 0.302 648 V C -0.714 175.350 176.094 -0.051 0.000 1.035 648 V CA -0.807 61.441 62.300 -0.086 0.000 0.873 648 V CB 1.589 33.227 31.823 -0.308 0.000 0.992 648 V HN 0.826 nan 8.190 nan 0.000 0.428 649 D N 3.695 124.108 120.400 0.022 0.000 2.686 649 D HA -0.213 4.419 4.640 -0.014 0.000 0.235 649 D C 0.872 177.178 176.300 0.010 0.000 1.160 649 D CA 1.207 55.224 54.000 0.029 0.000 0.645 649 D CB -0.745 40.068 40.800 0.022 0.000 1.039 649 D HN 0.944 nan 8.370 nan 0.000 0.423 650 K N -2.048 118.360 120.400 0.014 0.000 3.407 650 K HA -0.272 4.040 4.320 -0.014 0.000 0.312 650 K C 0.039 176.639 176.600 -0.000 0.000 1.302 650 K CA 1.258 57.551 56.287 0.010 0.000 0.931 650 K CB -0.709 31.799 32.500 0.013 0.000 1.257 650 K HN 0.487 nan 8.250 nan 0.000 0.454 651 Q N 0.157 119.949 119.800 -0.014 0.000 2.331 651 Q HA 0.315 4.646 4.340 -0.014 0.000 0.267 651 Q C -2.611 173.374 176.000 -0.024 0.000 1.006 651 Q CA -2.394 53.397 55.803 -0.020 0.000 0.818 651 Q CB 1.858 30.577 28.738 -0.031 0.000 1.276 651 Q HN -0.136 nan 8.270 nan 0.000 0.450 652 P HA -0.129 nan 4.420 nan 0.000 0.262 652 P C -0.396 176.897 177.300 -0.012 0.000 1.182 652 P CA 0.291 63.389 63.100 -0.002 0.000 0.761 652 P CB 0.582 32.287 31.700 0.008 0.000 0.795 653 L N 3.333 124.552 121.223 -0.007 0.000 2.356 653 L HA 0.382 4.714 4.340 -0.014 0.000 0.193 653 L C 0.688 177.585 176.870 0.044 0.000 1.087 653 L CA 1.703 56.542 54.840 -0.001 0.000 0.817 653 L CB -0.061 41.992 42.059 -0.011 0.000 1.035 653 L HN 0.419 nan 8.230 nan 0.000 0.482 654 T N -1.291 113.307 114.554 0.072 0.000 2.762 654 T HA 0.446 4.787 4.350 -0.014 0.000 0.301 654 T C -1.869 172.910 174.700 0.131 0.000 1.299 654 T CA -0.522 61.644 62.100 0.109 0.000 1.005 654 T CB 1.280 70.242 68.868 0.156 0.000 1.377 654 T HN 0.456 nan 8.240 nan 0.000 0.504 655 Q N 0.977 120.871 119.800 0.156 0.000 2.359 655 Q HA 0.801 5.133 4.340 -0.014 0.000 0.275 655 Q C -1.737 174.450 176.000 0.311 0.000 1.082 655 Q CA -0.939 54.977 55.803 0.188 0.000 0.849 655 Q CB 2.226 31.023 28.738 0.098 0.000 1.377 655 Q HN 0.505 nan 8.270 nan 0.000 0.452 656 F N 1.479 121.521 119.950 0.154 0.000 2.831 656 F HA 0.240 4.759 4.527 -0.013 0.000 0.346 656 F C -1.163 174.739 175.800 0.170 0.000 1.224 656 F CA -0.574 57.548 58.000 0.203 0.000 1.048 656 F CB 1.837 41.026 39.000 0.315 0.000 1.339 656 F HN 0.528 nan 8.300 nan 0.000 0.514 657 Q N 3.741 123.352 119.800 -0.315 0.000 2.395 657 Q HA 0.042 4.373 4.340 -0.014 0.000 0.271 657 Q C -0.880 175.021 176.000 -0.166 0.000 1.026 657 Q CA 0.239 55.870 55.803 -0.286 0.000 0.900 657 Q CB 0.348 28.934 28.738 -0.253 0.000 1.266 657 Q HN 0.451 nan 8.270 nan 0.000 0.430 658 Y N 1.877 122.103 120.300 -0.124 0.000 2.537 658 Y HA 0.004 4.545 4.550 -0.014 0.000 0.339 658 Y C 1.328 177.212 175.900 -0.027 0.000 1.066 658 Y CA -0.049 58.027 58.100 -0.041 0.000 1.357 658 Y CB 0.168 38.578 38.460 -0.084 0.000 1.175 658 Y HN 0.514 nan 8.280 nan 0.000 0.525 659 R N 1.758 122.380 120.500 0.203 0.000 2.105 659 R HA 0.213 4.544 4.340 -0.014 0.000 0.214 659 R C -0.067 176.298 176.300 0.109 0.000 1.091 659 R CA 0.417 56.586 56.100 0.114 0.000 1.007 659 R CB 0.050 30.421 30.300 0.118 0.000 0.912 659 R HN 0.512 nan 8.270 nan 0.000 0.450 660 L N 2.057 123.361 121.223 0.135 0.000 2.257 660 L HA 0.235 4.567 4.340 -0.014 0.000 0.290 660 L C 0.539 177.472 176.870 0.106 0.000 1.044 660 L CA -0.373 54.531 54.840 0.106 0.000 0.810 660 L CB 1.330 43.416 42.059 0.044 0.000 1.193 660 L HN 0.008 nan 8.230 nan 0.000 0.425 661 K N 1.860 122.320 120.400 0.100 0.000 2.379 661 K HA 0.078 4.390 4.320 -0.014 0.000 0.194 661 K C 0.075 176.680 176.600 0.008 0.000 1.031 661 K CA 0.368 56.684 56.287 0.048 0.000 1.037 661 K CB 0.304 32.845 32.500 0.069 0.000 0.824 661 K HN 0.571 nan 8.250 nan 0.000 0.516 662 E N 1.926 122.166 120.200 0.066 0.000 1.964 662 E HA 0.125 4.466 4.350 -0.014 0.000 0.264 662 E C 0.674 177.221 176.600 -0.089 0.000 1.120 662 E CA -0.167 56.216 56.400 -0.028 0.000 1.061 662 E CB 0.080 29.735 29.700 -0.075 0.000 1.190 662 E HN 0.066 nan 8.360 nan 0.000 0.459 663 L N 1.619 122.783 121.223 -0.099 0.000 2.217 663 L HA -0.157 4.175 4.340 -0.014 0.000 0.211 663 L C 2.008 178.830 176.870 -0.080 0.000 1.107 663 L CA 0.773 55.553 54.840 -0.100 0.000 0.783 663 L CB -0.397 41.569 42.059 -0.155 0.000 0.919 663 L HN 0.449 nan 8.230 nan 0.000 0.442 664 D N -0.789 119.552 120.400 -0.098 0.000 2.348 664 D HA -0.183 4.448 4.640 -0.014 0.000 0.216 664 D C 1.652 177.856 176.300 -0.160 0.000 0.970 664 D CA 0.717 54.657 54.000 -0.099 0.000 0.889 664 D CB -0.049 40.703 40.800 -0.080 0.000 0.912 664 D HN 0.332 nan 8.370 nan 0.000 0.524 665 Q N 0.037 119.677 119.800 -0.267 0.000 2.356 665 Q HA 0.246 4.578 4.340 -0.014 0.000 0.205 665 Q C 0.770 176.545 176.000 -0.375 0.000 0.901 665 Q CA -0.176 55.364 55.803 -0.440 0.000 0.938 665 Q CB 0.840 29.084 28.738 -0.823 0.000 1.081 665 Q HN 0.428 nan 8.270 nan 0.000 0.517 666 I N 2.507 123.002 120.570 -0.124 0.000 2.455 666 I HA -0.050 4.112 4.170 -0.014 0.000 0.303 666 I C 1.080 177.200 176.117 0.005 0.000 1.180 666 I CA 0.231 61.594 61.300 0.104 0.000 1.469 666 I CB 0.200 38.307 38.000 0.177 0.000 1.480 666 I HN -0.309 nan 8.210 nan 0.000 0.669 667 K N 4.572 124.960 120.400 -0.019 0.000 2.374 667 K HA 0.194 4.506 4.320 -0.014 0.000 0.196 667 K C -0.779 175.521 176.600 -0.499 0.000 1.023 667 K CA 0.231 56.357 56.287 -0.268 0.000 1.103 667 K CB 0.270 32.564 32.500 -0.344 0.000 0.848 667 K HN 0.360 nan 8.250 nan 0.000 0.528 668 Y N -0.978 119.357 120.300 0.059 0.000 2.482 668 Y HA 0.247 4.788 4.550 -0.014 0.000 0.334 668 Y C -0.457 175.510 175.900 0.111 0.000 1.091 668 Y CA -1.064 57.081 58.100 0.076 0.000 1.027 668 Y CB 1.816 40.333 38.460 0.095 0.000 1.306 668 Y HN -0.411 nan 8.280 nan 0.000 0.446 669 V N 3.181 123.255 119.914 0.266 0.000 2.398 669 V HA 0.324 4.435 4.120 -0.014 0.000 0.286 669 V C -0.658 175.652 176.094 0.360 0.000 1.026 669 V CA -0.628 61.823 62.300 0.252 0.000 0.868 669 V CB 1.325 33.246 31.823 0.164 0.000 0.982 669 V HN 0.829 nan 8.190 nan 0.000 0.443 670 H N 5.748 124.977 119.070 0.265 0.000 2.646 670 H HA 0.574 5.120 4.556 -0.016 0.000 0.328 670 H C -0.833 174.710 175.328 0.358 0.000 0.998 670 H CA -0.749 55.508 56.048 0.348 0.000 1.225 670 H CB 1.437 31.443 29.762 0.406 0.000 1.457 670 H HN 0.664 nan 8.280 nan 0.000 0.505 671 M N 7.122 126.952 119.600 0.383 0.000 2.294 671 M HA 0.383 4.855 4.480 -0.014 0.000 0.335 671 M C -1.771 174.689 176.300 0.267 0.000 1.079 671 M CA -0.716 54.700 55.300 0.192 0.000 0.982 671 M CB 0.740 33.474 32.600 0.224 0.000 1.651 671 M HN 0.560 nan 8.290 nan 0.000 0.437 672 F N 2.194 122.168 119.950 0.040 0.000 2.711 672 F HA 0.995 5.512 4.527 -0.016 0.000 0.313 672 F C -0.332 175.458 175.800 -0.016 0.000 1.141 672 F CA -0.041 57.919 58.000 -0.067 0.000 0.941 672 F CB 0.773 39.645 39.000 -0.214 0.000 1.349 672 F HN 0.877 nan 8.300 nan 0.000 0.464 673 G N 0.162 108.959 108.800 -0.006 0.000 2.280 673 G HA2 0.025 3.976 3.960 -0.014 0.000 0.277 673 G HA3 0.025 3.976 3.960 -0.014 0.000 0.277 673 G C -1.713 172.705 174.900 -0.802 0.000 1.288 673 G CA -0.745 44.020 45.100 -0.559 0.000 1.075 673 G HN 1.154 nan 8.290 nan 0.000 0.480 674 H N 0.539 119.103 119.070 -0.843 0.000 2.640 674 H HA 0.449 4.998 4.556 -0.011 0.000 0.220 674 H C 0.359 175.432 175.328 -0.426 0.000 1.852 674 H CA 0.000 55.528 56.048 -0.866 0.000 1.275 674 H CB 0.051 29.479 29.762 -0.557 0.000 1.675 674 H HN 0.632 nan 8.280 nan 0.000 0.523 675 V N -0.586 119.174 119.914 -0.256 0.000 2.735 675 V HA 0.718 4.829 4.120 -0.014 0.000 0.310 675 V C 0.061 176.194 176.094 0.064 0.000 1.061 675 V CA -1.079 61.167 62.300 -0.089 0.000 0.913 675 V CB 1.653 33.377 31.823 -0.164 0.000 1.005 675 V HN 0.220 nan 8.190 nan 0.000 0.428 676 V N 0.555 120.489 119.914 0.033 0.000 3.155 676 V HA 0.689 4.800 4.120 -0.014 0.000 0.313 676 V C -0.061 175.997 176.094 -0.059 0.000 1.162 676 V CA -0.977 61.355 62.300 0.054 0.000 1.048 676 V CB 1.278 33.156 31.823 0.092 0.000 1.092 676 V HN 1.085 nan 8.190 nan 0.000 0.447 677 Q N 0.206 119.971 119.800 -0.059 0.000 2.452 677 Q HA -0.153 4.179 4.340 -0.014 0.000 0.318 677 Q C 0.257 176.186 176.000 -0.118 0.000 1.386 677 Q CA 0.862 56.617 55.803 -0.081 0.000 0.872 677 Q CB -1.626 27.064 28.738 -0.079 0.000 1.151 677 Q HN 1.222 nan 8.270 nan 0.000 0.417 678 T N -2.557 111.924 114.554 -0.122 0.000 2.934 678 T HA 0.645 4.987 4.350 -0.014 0.000 0.283 678 T C -0.452 174.234 174.700 -0.024 0.000 1.005 678 T CA -0.641 61.383 62.100 -0.128 0.000 1.041 678 T CB 2.125 70.893 68.868 -0.167 0.000 1.042 678 T HN 0.417 nan 8.240 nan 0.000 0.505 679 H N -0.097 118.906 119.070 -0.112 0.000 3.086 679 H HA 0.565 5.111 4.556 -0.015 0.000 0.353 679 H C -2.011 173.308 175.328 -0.015 0.000 1.134 679 H CA -0.769 55.243 56.048 -0.060 0.000 1.248 679 H CB 0.990 30.719 29.762 -0.056 0.000 1.878 679 H HN 0.632 nan 8.280 nan 0.000 0.527 680 L N 4.081 125.091 121.223 -0.355 0.000 2.386 680 L HA 0.540 4.871 4.340 -0.014 0.000 0.271 680 L C -0.605 176.160 176.870 -0.175 0.000 0.993 680 L CA -0.518 54.242 54.840 -0.132 0.000 0.819 680 L CB 1.966 44.003 42.059 -0.036 0.000 1.294 680 L HN 0.777 nan 8.230 nan 0.000 0.414 681 E N 0.786 121.006 120.200 0.034 0.000 2.433 681 E HA 0.517 4.858 4.350 -0.014 0.000 0.278 681 E C -1.613 175.085 176.600 0.164 0.000 0.976 681 E CA -0.955 55.503 56.400 0.097 0.000 0.793 681 E CB 2.471 32.275 29.700 0.173 0.000 1.311 681 E HN 0.638 nan 8.360 nan 0.000 0.460 682 H N 0.561 119.659 119.070 0.046 0.000 2.679 682 H HA 0.309 4.857 4.556 -0.015 0.000 0.360 682 H C -1.540 173.816 175.328 0.046 0.000 1.105 682 H CA -0.519 55.556 56.048 0.045 0.000 1.196 682 H CB 2.125 31.906 29.762 0.032 0.000 1.636 682 H HN 0.735 nan 8.280 nan 0.000 0.531 683 Q N 3.122 122.695 119.800 -0.378 0.000 2.435 683 Q HA 0.371 4.702 4.340 -0.014 0.000 0.282 683 Q C -2.090 173.715 176.000 -0.325 0.000 1.020 683 Q CA -1.015 54.587 55.803 -0.335 0.000 0.820 683 Q CB 2.374 31.044 28.738 -0.113 0.000 1.436 683 Q HN 0.317 nan 8.270 nan 0.000 0.395 684 V N 3.410 123.184 119.914 -0.234 0.000 2.259 684 V HA 0.380 4.492 4.120 -0.014 0.000 0.267 684 V C -1.788 174.270 176.094 -0.060 0.000 1.051 684 V CA -0.807 61.422 62.300 -0.119 0.000 0.830 684 V CB -0.190 31.585 31.823 -0.080 0.000 1.080 684 V HN 0.736 nan 8.190 nan 0.000 0.467 685 P HA 0.000 nan 4.420 nan 0.000 0.216 685 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 685 P CB 0.000 31.693 31.700 -0.011 0.000 0.726