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 2wt1_1_A 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 VQTHLEHQV 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 3.931 3.960 -0.049 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 -0.021 0.000 0.502 387 G N 0.509 109.290 108.800 -0.031 0.000 2.450 387 G HA2 -0.074 3.857 3.960 -0.049 0.000 0.220 387 G HA3 -0.074 3.857 3.960 -0.049 0.000 0.220 387 G C 1.578 176.456 174.900 -0.037 0.000 1.130 387 G CA 1.674 46.751 45.100 -0.039 0.000 0.760 387 G HN 0.451 nan 8.290 nan 0.000 0.557 388 Q N -0.200 119.583 119.800 -0.029 0.000 2.248 388 Q HA -0.113 4.198 4.340 -0.049 0.000 0.208 388 Q C 1.861 177.844 176.000 -0.028 0.000 0.984 388 Q CA 0.956 56.743 55.803 -0.026 0.000 0.875 388 Q CB -0.077 28.649 28.738 -0.020 0.000 0.910 388 Q HN 0.480 nan 8.270 nan 0.000 0.433 389 Q N -1.146 118.636 119.800 -0.029 0.000 2.220 389 Q HA 0.187 4.498 4.340 -0.049 0.000 0.205 389 Q C 0.569 176.548 176.000 -0.036 0.000 0.865 389 Q CA 0.466 56.251 55.803 -0.029 0.000 0.960 389 Q CB 1.249 29.972 28.738 -0.026 0.000 1.097 389 Q HN 0.516 nan 8.270 nan 0.000 0.493 390 G N 1.709 110.484 108.800 -0.041 0.000 2.132 390 G HA2 -0.270 3.661 3.960 -0.049 0.000 0.228 390 G HA3 -0.270 3.661 3.960 -0.049 0.000 0.228 390 G C -0.014 174.853 174.900 -0.055 0.000 1.000 390 G CA -0.208 44.863 45.100 -0.049 0.000 0.693 390 G HN 0.213 nan 8.290 nan 0.000 0.515 391 R N -0.232 120.235 120.500 -0.054 0.000 2.468 391 R HA 0.574 4.885 4.340 -0.049 0.000 0.302 391 R C -0.200 176.060 176.300 -0.066 0.000 1.041 391 R CA -0.601 55.462 56.100 -0.060 0.000 0.899 391 R CB 0.954 31.225 30.300 -0.049 0.000 1.167 391 R HN 0.254 nan 8.270 nan 0.000 0.483 392 I N 5.308 125.827 120.570 -0.085 0.000 2.502 392 I HA 0.270 4.411 4.170 -0.049 0.000 0.276 392 I C -1.649 174.380 176.117 -0.146 0.000 1.057 392 I CA -1.917 59.328 61.300 -0.092 0.000 1.163 392 I CB 1.715 39.667 38.000 -0.080 0.000 1.288 392 I HN 0.365 nan 8.210 nan 0.000 0.479 393 P HA 0.064 nan 4.420 nan 0.000 0.221 393 P C 0.810 177.707 177.300 -0.671 0.000 1.155 393 P CA 1.272 64.116 63.100 -0.427 0.000 0.812 393 P CB 0.368 31.830 31.700 -0.396 0.000 0.801 394 F N -2.036 117.841 119.950 -0.122 0.000 2.835 394 F HA 0.191 4.697 4.527 -0.034 0.000 0.341 394 F C 0.533 176.200 175.800 -0.222 0.000 0.940 394 F CA 0.047 57.941 58.000 -0.177 0.000 1.125 394 F CB 0.651 39.459 39.000 -0.320 0.000 0.974 394 F HN -0.435 nan 8.300 nan 0.000 0.601 395 V N 2.598 122.479 119.914 -0.055 0.000 2.482 395 V HA 0.428 4.519 4.120 -0.049 0.000 0.295 395 V C -1.329 174.746 176.094 -0.032 0.000 1.026 395 V CA -0.640 61.622 62.300 -0.062 0.000 0.856 395 V CB 2.098 33.847 31.823 -0.124 0.000 1.001 395 V HN -0.022 nan 8.190 nan 0.000 0.424 396 L N 8.931 130.148 121.223 -0.009 0.000 2.301 396 L HA 0.687 4.998 4.340 -0.049 0.000 0.278 396 L C -2.587 174.282 176.870 -0.001 0.000 1.022 396 L CA -1.793 53.039 54.840 -0.014 0.000 0.854 396 L CB 1.582 43.630 42.059 -0.019 0.000 1.226 396 L HN 0.355 nan 8.230 nan 0.000 0.429 397 P HA 0.220 nan 4.420 nan 0.000 0.271 397 P C -0.785 176.516 177.300 0.002 0.000 1.216 397 P CA 0.188 63.291 63.100 0.005 0.000 0.776 397 P CB 0.584 32.285 31.700 0.002 0.000 0.881 398 L N 5.068 126.297 121.223 0.009 0.000 2.678 398 L HA 0.274 4.585 4.340 -0.049 0.000 0.250 398 L C -1.480 175.398 176.870 0.013 0.000 1.455 398 L CA -1.213 53.632 54.840 0.009 0.000 0.823 398 L CB 1.376 43.443 42.059 0.013 0.000 1.107 398 L HN 0.284 nan 8.230 nan 0.000 0.514 399 P HA -0.104 nan 4.420 nan 0.000 0.226 399 P C 0.229 177.536 177.300 0.013 0.000 1.153 399 P CA 1.027 64.134 63.100 0.012 0.000 0.777 399 P CB 0.399 32.104 31.700 0.008 0.000 0.794 400 D N -0.245 120.162 120.400 0.012 0.000 2.388 400 D HA 0.237 4.848 4.640 -0.049 0.000 0.221 400 D C 1.328 177.641 176.300 0.021 0.000 1.133 400 D CA 0.459 54.467 54.000 0.014 0.000 0.831 400 D CB 0.339 41.146 40.800 0.010 0.000 0.962 400 D HN 0.147 nan 8.370 nan 0.000 0.502 401 G N 0.403 109.218 108.800 0.024 0.000 2.750 401 G HA2 -0.241 3.690 3.960 -0.049 0.000 0.228 401 G HA3 -0.241 3.690 3.960 -0.049 0.000 0.228 401 G C -0.387 174.534 174.900 0.036 0.000 1.367 401 G CA -0.464 44.657 45.100 0.034 0.000 0.871 401 G HN 0.174 nan 8.290 nan 0.000 0.560 402 V N 2.934 122.878 119.914 0.050 0.000 2.349 402 V HA 0.489 4.580 4.120 -0.049 0.000 0.284 402 V C -1.299 174.834 176.094 0.065 0.000 1.014 402 V CA -0.692 61.641 62.300 0.056 0.000 0.826 402 V CB 1.307 33.169 31.823 0.065 0.000 1.009 402 V HN 0.848 nan 8.190 nan 0.000 0.431 403 P HA 0.102 nan 4.420 nan 0.000 0.269 403 P C 0.189 177.527 177.300 0.063 0.000 1.215 403 P CA -0.037 63.094 63.100 0.052 0.000 0.780 403 P CB 0.390 32.115 31.700 0.042 0.000 0.898 404 T N 1.574 116.163 114.554 0.058 0.000 2.905 404 T HA 0.290 4.611 4.350 -0.049 0.000 0.299 404 T C 1.402 176.134 174.700 0.055 0.000 1.024 404 T CA 1.667 63.802 62.100 0.058 0.000 1.151 404 T CB -0.345 68.549 68.868 0.043 0.000 0.987 404 T HN 0.842 nan 8.240 nan 0.000 0.535 405 G N 1.825 110.662 108.800 0.062 0.000 2.213 405 G HA2 -0.064 3.867 3.960 -0.049 0.000 0.236 405 G HA3 -0.064 3.867 3.960 -0.049 0.000 0.236 405 G C 0.270 175.209 174.900 0.065 0.000 0.991 405 G CA -0.051 45.082 45.100 0.055 0.000 0.629 405 G HN 1.145 nan 8.290 nan 0.000 0.517 406 A N -0.004 122.861 122.820 0.075 0.000 2.304 406 A HA 0.782 5.073 4.320 -0.049 0.000 0.271 406 A C 0.505 178.147 177.584 0.096 0.000 1.091 406 A CA 0.825 52.914 52.037 0.087 0.000 0.812 406 A CB 0.797 19.843 19.000 0.077 0.000 1.056 406 A HN 1.035 nan 8.150 nan 0.000 0.489 407 S N 0.511 116.285 115.700 0.124 0.000 2.473 407 S HA 0.538 4.979 4.470 -0.049 0.000 0.307 407 S C -0.513 174.174 174.600 0.145 0.000 1.094 407 S CA -0.244 58.029 58.200 0.122 0.000 1.070 407 S CB 0.884 64.148 63.200 0.106 0.000 1.019 407 S HN 0.513 nan 8.310 nan 0.000 0.480 408 I N 3.164 123.786 120.570 0.087 0.000 2.331 408 I HA 0.406 4.546 4.170 -0.049 0.000 0.292 408 I C -0.785 175.377 176.117 0.074 0.000 0.998 408 I CA -0.623 60.718 61.300 0.069 0.000 1.267 408 I CB 1.338 39.347 38.000 0.016 0.000 1.386 408 I HN 0.236 nan 8.210 nan 0.000 0.476 409 V N 7.273 127.253 119.914 0.110 0.000 2.487 409 V HA 0.395 4.486 4.120 -0.049 0.000 0.298 409 V C -0.497 175.635 176.094 0.064 0.000 1.028 409 V CA -0.704 61.660 62.300 0.107 0.000 0.860 409 V CB 2.080 34.024 31.823 0.202 0.000 0.991 409 V HN 0.418 nan 8.190 nan 0.000 0.427 410 L N 4.806 126.064 121.223 0.059 0.000 2.313 410 L HA 0.660 4.971 4.340 -0.049 0.000 0.283 410 L C -0.261 176.600 176.870 -0.016 0.000 1.013 410 L CA 0.173 55.032 54.840 0.032 0.000 0.816 410 L CB 1.568 43.684 42.059 0.095 0.000 1.236 410 L HN 0.716 nan 8.230 nan 0.000 0.419 411 E N 3.520 123.634 120.200 -0.144 0.000 2.183 411 E HA 0.819 5.140 4.350 -0.049 0.000 0.271 411 E C -0.482 175.827 176.600 -0.485 0.000 0.919 411 E CA -0.740 55.483 56.400 -0.295 0.000 0.781 411 E CB 1.922 31.520 29.700 -0.169 0.000 1.140 411 E HN 0.887 nan 8.360 nan 0.000 0.402 412 G N 0.870 109.140 108.800 -0.882 0.000 2.523 412 G HA2 0.429 4.360 3.960 -0.049 0.000 0.291 412 G HA3 0.429 4.360 3.960 -0.049 0.000 0.291 412 G C -1.266 173.186 174.900 -0.748 0.000 1.450 412 G CA -0.583 44.066 45.100 -0.751 0.000 0.790 412 G HN 0.307 nan 8.290 nan 0.000 0.496 413 T N 1.177 115.538 114.554 -0.322 0.000 2.881 413 T HA 0.486 4.806 4.350 -0.049 0.000 0.291 413 T C 0.151 174.822 174.700 -0.047 0.000 0.990 413 T CA -0.377 61.662 62.100 -0.101 0.000 0.976 413 T CB 1.245 70.127 68.868 0.024 0.000 0.970 413 T HN 0.467 nan 8.240 nan 0.000 0.438 414 L N 3.904 125.190 121.223 0.104 0.000 2.455 414 L HA 0.236 4.547 4.340 -0.049 0.000 0.272 414 L C 1.589 178.497 176.870 0.063 0.000 1.174 414 L CA -0.360 54.544 54.840 0.107 0.000 0.869 414 L CB 0.416 42.586 42.059 0.185 0.000 1.130 414 L HN 0.772 nan 8.230 nan 0.000 0.474 415 T N 0.330 114.923 114.554 0.065 0.000 2.748 415 T HA 0.138 4.459 4.350 -0.049 0.000 0.304 415 T C -1.852 172.887 174.700 0.066 0.000 1.041 415 T CA -1.439 60.693 62.100 0.054 0.000 1.033 415 T CB 0.699 69.640 68.868 0.121 0.000 0.995 415 T HN 0.384 nan 8.240 nan 0.000 0.536 416 P HA 0.099 nan 4.420 nan 0.000 0.223 416 P C 0.747 178.081 177.300 0.056 0.000 1.151 416 P CA 0.520 63.655 63.100 0.058 0.000 0.787 416 P CB 0.180 31.911 31.700 0.052 0.000 0.788 417 S N -1.273 114.459 115.700 0.053 0.000 2.664 417 S HA 0.417 4.857 4.470 -0.049 0.000 0.245 417 S C 0.617 175.213 174.600 -0.007 0.000 1.019 417 S CA -0.490 57.724 58.200 0.023 0.000 0.996 417 S CB -0.199 63.015 63.200 0.024 0.000 0.878 417 S HN 0.110 nan 8.310 nan 0.000 0.493 418 A N 1.443 124.284 122.820 0.035 0.000 2.565 418 A HA 0.290 4.581 4.320 -0.049 0.000 0.237 418 A C 1.255 178.839 177.584 0.001 0.000 1.053 418 A CA 0.153 52.209 52.037 0.032 0.000 0.755 418 A CB 0.098 19.139 19.000 0.069 0.000 0.980 418 A HN 0.716 nan 8.150 nan 0.000 0.506 419 V N -0.190 119.725 119.914 0.002 0.000 3.562 419 V HA 0.585 4.676 4.120 -0.049 0.000 0.270 419 V C 0.146 176.339 176.094 0.166 0.000 1.418 419 V CA 0.701 63.024 62.300 0.039 0.000 1.033 419 V CB -1.363 30.450 31.823 -0.017 0.000 0.820 419 V HN 1.297 nan 8.190 nan 0.000 0.441 420 F N 0.211 120.127 119.950 -0.057 0.000 2.741 420 F HA 0.815 5.317 4.527 -0.043 0.000 0.311 420 F C -1.591 174.210 175.800 0.002 0.000 1.149 420 F CA -1.822 56.109 58.000 -0.116 0.000 0.930 420 F CB 1.514 40.414 39.000 -0.167 0.000 1.312 420 F HN 0.120 nan 8.300 nan 0.000 0.450 421 F N -0.517 119.158 119.950 -0.458 0.000 2.631 421 F HA 0.887 5.393 4.527 -0.036 0.000 0.308 421 F C -1.719 174.005 175.800 -0.127 0.000 1.097 421 F CA -0.944 56.730 58.000 -0.544 0.000 0.952 421 F CB 2.052 40.842 39.000 -0.350 0.000 1.307 421 F HN 0.625 nan 8.300 nan 0.000 0.450 422 T N 3.883 118.511 114.554 0.124 0.000 2.928 422 T HA 0.522 4.843 4.350 -0.049 0.000 0.296 422 T C -1.752 173.109 174.700 0.269 0.000 1.000 422 T CA -0.380 61.758 62.100 0.064 0.000 0.989 422 T CB 1.519 70.496 68.868 0.181 0.000 1.005 422 T HN 0.791 nan 8.240 nan 0.000 0.442 423 L N 3.773 125.143 121.223 0.246 0.000 2.280 423 L HA 0.565 4.876 4.340 -0.049 0.000 0.287 423 L C -0.997 175.976 176.870 0.172 0.000 1.023 423 L CA -0.223 54.775 54.840 0.262 0.000 0.819 423 L CB 0.735 42.960 42.059 0.278 0.000 1.212 423 L HN 0.478 nan 8.230 nan 0.000 0.420 424 D N 5.944 126.465 120.400 0.201 0.000 2.256 424 D HA 0.352 4.963 4.640 -0.049 0.000 0.240 424 D C -0.560 175.812 176.300 0.120 0.000 1.062 424 D CA -0.027 54.087 54.000 0.190 0.000 0.832 424 D CB 2.124 43.077 40.800 0.255 0.000 1.135 424 D HN 0.477 nan 8.370 nan 0.000 0.484 425 L N 2.497 123.755 121.223 0.059 0.000 2.259 425 L HA 0.317 4.628 4.340 -0.049 0.000 0.288 425 L C -0.058 176.835 176.870 0.038 0.000 1.051 425 L CA -0.812 54.035 54.840 0.011 0.000 0.824 425 L CB 1.036 43.035 42.059 -0.101 0.000 1.206 425 L HN -0.045 nan 8.230 nan 0.000 0.429 426 V N 2.209 122.156 119.914 0.054 0.000 2.567 426 V HA 0.344 4.435 4.120 -0.049 0.000 0.289 426 V C 0.463 176.584 176.094 0.044 0.000 1.049 426 V CA -0.269 62.064 62.300 0.054 0.000 0.969 426 V CB 1.653 33.516 31.823 0.066 0.000 0.995 426 V HN 0.748 nan 8.190 nan 0.000 0.471 427 T N 3.242 117.820 114.554 0.040 0.000 3.008 427 T HA 0.650 4.971 4.350 -0.049 0.000 0.328 427 T C -0.039 174.676 174.700 0.025 0.000 1.020 427 T CA 0.756 62.880 62.100 0.041 0.000 1.043 427 T CB -0.033 68.871 68.868 0.060 0.000 1.010 427 T HN 1.718 nan 8.240 nan 0.000 0.466 428 G N 6.266 115.078 108.800 0.021 0.000 2.472 428 G HA2 -0.118 3.813 3.960 -0.049 0.000 0.205 428 G HA3 -0.118 3.813 3.960 -0.049 0.000 0.205 428 G C -2.188 172.716 174.900 0.005 0.000 1.270 428 G CA -0.147 44.960 45.100 0.011 0.000 0.974 428 G HN 0.567 nan 8.290 nan 0.000 0.542 429 P HA 0.299 nan 4.420 nan 0.000 0.220 429 P C 1.493 178.781 177.300 -0.020 0.000 1.152 429 P CA 3.133 66.226 63.100 -0.011 0.000 0.812 429 P CB 0.160 31.848 31.700 -0.020 0.000 0.792 430 A N -2.326 120.473 122.820 -0.036 0.000 1.817 430 A HA 0.222 4.512 4.320 -0.049 0.000 0.204 430 A C 0.938 178.474 177.584 -0.080 0.000 1.741 430 A CA 0.045 52.043 52.037 -0.064 0.000 1.196 430 A CB -0.456 18.489 19.000 -0.091 0.000 1.211 430 A HN 0.030 nan 8.150 nan 0.000 0.450 431 S N 0.853 116.511 115.700 -0.070 0.000 2.558 431 S HA 0.400 4.841 4.470 -0.049 0.000 0.288 431 S C -0.280 174.292 174.600 -0.046 0.000 1.318 431 S CA 0.275 58.428 58.200 -0.079 0.000 1.056 431 S CB 0.195 63.372 63.200 -0.039 0.000 0.853 431 S HN 0.348 nan 8.310 nan 0.000 0.505 432 L N 2.445 123.630 121.223 -0.063 0.000 2.276 432 L HA 0.423 4.733 4.340 -0.049 0.000 0.286 432 L C 1.123 178.043 176.870 0.085 0.000 1.024 432 L CA -0.670 54.180 54.840 0.016 0.000 0.826 432 L CB 1.066 43.137 42.059 0.020 0.000 1.211 432 L HN 0.838 nan 8.230 nan 0.000 0.422 433 A N 4.095 126.979 122.820 0.107 0.000 1.929 433 A HA 0.078 4.369 4.320 -0.049 0.000 0.216 433 A C 0.441 178.164 177.584 0.231 0.000 1.176 433 A CA 1.170 53.325 52.037 0.197 0.000 0.628 433 A CB 0.130 19.242 19.000 0.188 0.000 0.816 433 A HN 0.497 nan 8.150 nan 0.000 0.444 434 L N -1.499 119.756 121.223 0.054 0.000 2.505 434 L HA 0.557 4.868 4.340 -0.049 0.000 0.266 434 L C -1.294 175.609 176.870 0.054 0.000 0.954 434 L CA -0.612 54.191 54.840 -0.061 0.000 0.852 434 L CB 1.932 43.785 42.059 -0.343 0.000 1.282 434 L HN 0.338 nan 8.230 nan 0.000 0.403 435 H N 4.489 123.540 119.070 -0.032 0.000 2.638 435 H HA 0.502 5.031 4.556 -0.046 0.000 0.317 435 H C -1.983 173.347 175.328 0.003 0.000 1.006 435 H CA -0.421 55.673 56.048 0.076 0.000 1.222 435 H CB 1.070 30.990 29.762 0.263 0.000 1.419 435 H HN 0.545 nan 8.280 nan 0.000 0.489 436 F N 6.095 125.814 119.950 -0.385 0.000 2.325 436 F HA 0.338 4.838 4.527 -0.045 0.000 0.369 436 F C -1.000 174.458 175.800 -0.570 0.000 1.095 436 F CA -0.547 57.221 58.000 -0.387 0.000 1.082 436 F CB 0.437 39.302 39.000 -0.225 0.000 1.289 436 F HN 0.633 nan 8.300 nan 0.000 0.462 437 N N 5.791 123.898 118.700 -0.989 0.000 2.442 437 N HA 0.463 5.173 4.740 -0.049 0.000 0.274 437 N C -1.883 173.091 175.510 -0.893 0.000 1.002 437 N CA -0.449 52.100 53.050 -0.835 0.000 0.910 437 N CB 1.655 39.773 38.487 -0.615 0.000 1.244 437 N HN 0.347 nan 8.380 nan 0.000 0.492 438 V N 4.113 123.434 119.914 -0.988 0.000 2.370 438 V HA 0.450 4.541 4.120 -0.049 0.000 0.283 438 V C -0.042 175.754 176.094 -0.496 0.000 1.023 438 V CA -0.521 61.266 62.300 -0.856 0.000 0.857 438 V CB 1.113 32.154 31.823 -1.303 0.000 0.985 438 V HN 0.619 nan 8.190 nan 0.000 0.443 439 R N 4.626 124.878 120.500 -0.414 0.000 2.360 439 R HA 0.571 4.882 4.340 -0.049 0.000 0.318 439 R C -1.159 174.937 176.300 -0.340 0.000 0.950 439 R CA -0.744 55.020 56.100 -0.560 0.000 0.837 439 R CB 1.779 31.303 30.300 -1.293 0.000 1.165 439 R HN 0.470 nan 8.270 nan 0.000 0.458 440 L N 5.362 126.498 121.223 -0.145 0.000 2.594 440 L HA 0.372 4.683 4.340 -0.049 0.000 0.245 440 L C -2.457 174.374 176.870 -0.065 0.000 1.460 440 L CA -2.455 52.343 54.840 -0.070 0.000 0.865 440 L CB 0.739 42.844 42.059 0.077 0.000 1.131 440 L HN 0.411 nan 8.230 nan 0.000 0.506 441 P HA 0.036 nan 4.420 nan 0.000 0.270 441 P C 1.275 178.523 177.300 -0.085 0.000 1.223 441 P CA -0.070 62.938 63.100 -0.152 0.000 0.785 441 P CB 1.195 32.761 31.700 -0.224 0.000 0.923 442 L N -0.619 120.557 121.223 -0.078 0.000 2.056 442 L HA -0.071 4.240 4.340 -0.049 0.000 0.207 442 L C 1.250 178.115 176.870 -0.008 0.000 1.078 442 L CA 1.765 56.579 54.840 -0.043 0.000 0.749 442 L CB -0.289 41.734 42.059 -0.060 0.000 0.901 442 L HN 0.489 nan 8.230 nan 0.000 0.433 443 E N -1.353 118.857 120.200 0.016 0.000 2.272 443 E HA 0.564 4.885 4.350 -0.049 0.000 0.269 443 E C -0.448 176.184 176.600 0.054 0.000 0.877 443 E CA 0.245 56.663 56.400 0.030 0.000 0.755 443 E CB 1.949 31.672 29.700 0.037 0.000 1.192 443 E HN 0.188 nan 8.360 nan 0.000 0.422 444 G N 2.370 111.195 108.800 0.043 0.000 2.371 444 G HA2 -0.084 3.847 3.960 -0.049 0.000 0.663 444 G HA3 -0.084 3.847 3.960 -0.049 0.000 0.663 444 G C -1.173 173.755 174.900 0.047 0.000 1.311 444 G CA -0.979 44.165 45.100 0.073 0.000 0.985 444 G HN 0.491 nan 8.290 nan 0.000 0.566 445 E N 0.771 121.024 120.200 0.088 0.000 2.316 445 E HA 0.328 4.649 4.350 -0.049 0.000 0.275 445 E C 0.643 177.274 176.600 0.053 0.000 1.029 445 E CA -0.284 56.157 56.400 0.069 0.000 0.871 445 E CB 0.801 30.566 29.700 0.108 0.000 1.022 445 E HN 0.607 nan 8.360 nan 0.000 0.418 446 K N 4.527 124.834 120.400 -0.154 0.000 2.218 446 K HA 0.245 4.536 4.320 -0.049 0.000 0.276 446 K C -0.203 176.222 176.600 -0.291 0.000 1.022 446 K CA -0.450 55.591 56.287 -0.410 0.000 0.946 446 K CB 0.825 32.827 32.500 -0.830 0.000 1.000 446 K HN 0.629 nan 8.250 nan 0.000 0.468 447 H N 0.524 119.469 119.070 -0.208 0.000 2.981 447 H HA 0.452 4.979 4.556 -0.048 0.000 0.327 447 H C -1.290 174.076 175.328 0.063 0.000 1.342 447 H CA -1.070 54.974 56.048 -0.006 0.000 1.123 447 H CB 0.997 30.713 29.762 -0.076 0.000 1.851 447 H HN 0.526 nan 8.280 nan 0.000 0.531 448 I N 1.677 122.341 120.570 0.157 0.000 2.433 448 I HA 0.375 4.516 4.170 -0.049 0.000 0.292 448 I C -0.575 175.447 176.117 -0.158 0.000 1.001 448 I CA -1.130 60.075 61.300 -0.158 0.000 1.119 448 I CB 2.133 40.011 38.000 -0.203 0.000 1.289 448 I HN 0.222 nan 8.210 nan 0.000 0.438 449 V N 5.252 124.982 119.914 -0.306 0.000 2.483 449 V HA 0.372 4.463 4.120 -0.049 0.000 0.297 449 V C -0.490 175.456 176.094 -0.247 0.000 1.027 449 V CA -0.519 61.666 62.300 -0.192 0.000 0.855 449 V CB 1.708 33.438 31.823 -0.154 0.000 0.995 449 V HN 0.818 nan 8.190 nan 0.000 0.424 450 C N 4.624 123.863 119.300 -0.101 0.000 2.411 450 C HA 0.827 5.258 4.460 -0.049 0.000 0.330 450 C C 0.234 175.246 174.990 0.038 0.000 1.224 450 C CA -0.478 58.473 59.018 -0.111 0.000 1.770 450 C CB 1.172 28.859 27.740 -0.088 0.000 2.297 450 C HN 0.939 nan 8.230 nan 0.000 0.507 451 N N -0.147 118.551 118.700 -0.003 0.000 3.116 451 N HA 0.544 5.255 4.740 -0.049 0.000 0.244 451 N C -1.142 174.587 175.510 0.365 0.000 1.485 451 N CA -0.186 53.052 53.050 0.313 0.000 0.884 451 N CB 2.193 40.868 38.487 0.314 0.000 1.415 451 N HN 0.802 nan 8.380 nan 0.000 0.524 452 S N -0.218 115.803 115.700 0.536 0.000 2.689 452 S HA 0.785 5.226 4.470 -0.049 0.000 0.306 452 S C -0.682 174.076 174.600 0.263 0.000 1.104 452 S CA -0.799 57.635 58.200 0.391 0.000 0.973 452 S CB 2.603 66.044 63.200 0.401 0.000 1.121 452 S HN 0.627 nan 8.310 nan 0.000 0.523 453 R N 0.435 120.934 120.500 -0.001 0.000 2.508 453 R HA 0.306 4.617 4.340 -0.049 0.000 0.283 453 R C -1.563 174.619 176.300 -0.197 0.000 1.120 453 R CA -0.165 55.763 56.100 -0.288 0.000 0.958 453 R CB 1.616 31.341 30.300 -0.957 0.000 1.215 453 R HN 0.885 nan 8.270 nan 0.000 0.427 454 E N 2.446 122.563 120.200 -0.138 0.000 2.283 454 E HA 0.410 4.731 4.350 -0.049 0.000 0.278 454 E C 0.363 176.869 176.600 -0.157 0.000 1.027 454 E CA 0.968 57.307 56.400 -0.101 0.000 0.843 454 E CB 1.145 30.816 29.700 -0.048 0.000 1.062 454 E HN 0.854 nan 8.360 nan 0.000 0.401 455 G N 2.400 111.121 108.800 -0.131 0.000 2.575 455 G HA2 -0.308 3.623 3.960 -0.049 0.000 0.267 455 G HA3 -0.308 3.623 3.960 -0.049 0.000 0.267 455 G C 0.574 175.345 174.900 -0.215 0.000 1.264 455 G CA 0.083 45.099 45.100 -0.141 0.000 0.935 455 G HN 0.544 nan 8.290 nan 0.000 0.568 456 S N -0.361 115.215 115.700 -0.206 0.000 2.517 456 S HA 0.369 4.810 4.470 -0.049 0.000 0.214 456 S C 1.894 176.303 174.600 -0.319 0.000 0.991 456 S CA 1.177 59.232 58.200 -0.241 0.000 0.906 456 S CB 0.329 63.431 63.200 -0.163 0.000 0.789 456 S HN 0.732 nan 8.310 nan 0.000 0.513 457 S N 0.873 116.388 115.700 -0.309 0.000 2.769 457 S HA 0.185 4.626 4.470 -0.049 0.000 0.258 457 S C 0.412 174.847 174.600 -0.275 0.000 1.080 457 S CA -0.397 57.649 58.200 -0.256 0.000 0.943 457 S CB -0.032 63.105 63.200 -0.104 0.000 0.893 457 S HN 0.305 nan 8.310 nan 0.000 0.490 458 N N 2.047 120.602 118.700 -0.241 0.000 2.819 458 N HA 0.146 4.857 4.740 -0.049 0.000 0.284 458 N C -1.050 174.382 175.510 -0.130 0.000 1.196 458 N CA -0.097 52.884 53.050 -0.115 0.000 1.114 458 N CB -0.393 38.047 38.487 -0.078 0.000 1.437 458 N HN 0.283 nan 8.380 nan 0.000 0.518 459 W N 0.977 122.269 121.300 -0.013 0.000 2.148 459 W HA 0.275 4.905 4.660 -0.050 0.000 0.347 459 W C 1.551 178.083 176.519 0.022 0.000 1.288 459 W CA -0.324 57.017 57.345 -0.008 0.000 1.252 459 W CB 0.573 30.020 29.460 -0.022 0.000 1.156 459 W HN 0.325 nan 8.180 nan 0.000 0.580 460 G N 0.619 109.646 108.800 0.378 0.000 2.641 460 G HA2 0.316 4.247 3.960 -0.049 0.000 0.239 460 G HA3 0.316 4.247 3.960 -0.049 0.000 0.239 460 G C -1.163 173.875 174.900 0.228 0.000 1.402 460 G CA -0.607 44.641 45.100 0.247 0.000 1.046 460 G HN 0.405 nan 8.290 nan 0.000 0.565 461 E N -0.365 119.939 120.200 0.174 0.000 2.249 461 E HA 0.323 4.644 4.350 -0.049 0.000 0.280 461 E C -0.241 176.457 176.600 0.163 0.000 1.016 461 E CA -0.288 56.189 56.400 0.129 0.000 0.830 461 E CB 1.051 30.796 29.700 0.076 0.000 1.081 461 E HN 0.351 nan 8.360 nan 0.000 0.395 462 E N 2.247 122.515 120.200 0.114 0.000 2.354 462 E HA 0.284 4.605 4.350 -0.049 0.000 0.269 462 E C -1.171 175.512 176.600 0.139 0.000 1.036 462 E CA -0.519 55.950 56.400 0.115 0.000 0.876 462 E CB 1.045 30.756 29.700 0.019 0.000 1.009 462 E HN 0.278 nan 8.360 nan 0.000 0.416 463 V N 5.297 125.340 119.914 0.215 0.000 2.409 463 V HA 0.376 4.467 4.120 -0.049 0.000 0.291 463 V C -0.306 175.869 176.094 0.136 0.000 1.020 463 V CA -0.637 61.785 62.300 0.204 0.000 0.848 463 V CB 1.586 33.624 31.823 0.359 0.000 0.990 463 V HN 0.638 nan 8.190 nan 0.000 0.430 464 R N 4.588 125.137 120.500 0.082 0.000 2.352 464 R HA 0.426 4.737 4.340 -0.049 0.000 0.304 464 R C -2.609 173.726 176.300 0.059 0.000 1.104 464 R CA -1.608 54.520 56.100 0.046 0.000 0.991 464 R CB 1.585 31.889 30.300 0.007 0.000 1.140 464 R HN 0.502 nan 8.270 nan 0.000 0.540 465 P HA -0.058 nan 4.420 nan 0.000 0.268 465 P C 0.136 177.484 177.300 0.080 0.000 1.208 465 P CA -0.101 63.050 63.100 0.084 0.000 0.777 465 P CB 0.850 32.610 31.700 0.100 0.000 0.875 466 Q N 0.498 120.341 119.800 0.072 0.000 2.339 466 Q HA -0.014 4.297 4.340 -0.049 0.000 0.205 466 Q C 0.321 176.379 176.000 0.097 0.000 0.925 466 Q CA 0.478 56.323 55.803 0.070 0.000 0.898 466 Q CB 0.355 29.121 28.738 0.047 0.000 1.013 466 Q HN 0.454 nan 8.270 nan 0.000 0.504 467 E N -0.184 120.072 120.200 0.094 0.000 2.371 467 E HA 0.095 4.415 4.350 -0.049 0.000 0.257 467 E C -1.208 175.504 176.600 0.186 0.000 1.134 467 E CA -0.039 56.426 56.400 0.107 0.000 0.919 467 E CB 0.704 30.433 29.700 0.049 0.000 1.025 467 E HN 0.135 nan 8.360 nan 0.000 0.438 468 F N 2.419 122.376 119.950 0.011 0.000 2.959 468 F HA 0.237 4.738 4.527 -0.044 0.000 0.379 468 F C -1.872 173.915 175.800 -0.020 0.000 1.215 468 F CA -1.573 56.450 58.000 0.037 0.000 1.190 468 F CB 1.456 40.492 39.000 0.060 0.000 1.574 468 F HN 0.180 nan 8.300 nan 0.000 0.575 469 P HA 0.096 nan 4.420 nan 0.000 0.253 469 P C -0.384 176.612 177.300 -0.508 0.000 1.260 469 P CA 0.439 63.316 63.100 -0.372 0.000 0.800 469 P CB -0.127 31.283 31.700 -0.483 0.000 1.162 470 F N 0.693 120.494 119.950 -0.249 0.000 2.403 470 F HA 0.574 5.067 4.527 -0.057 0.000 0.326 470 F C 0.897 176.785 175.800 0.147 0.000 1.081 470 F CA -0.750 57.173 58.000 -0.129 0.000 1.041 470 F CB 1.230 40.038 39.000 -0.319 0.000 1.234 470 F HN -0.207 nan 8.300 nan 0.000 0.503 471 E N 0.926 121.349 120.200 0.371 0.000 2.335 471 E HA 0.316 4.636 4.350 -0.049 0.000 0.280 471 E C -1.155 175.597 176.600 0.254 0.000 0.918 471 E CA -0.920 55.656 56.400 0.294 0.000 0.765 471 E CB 1.375 31.198 29.700 0.205 0.000 1.218 471 E HN 0.554 nan 8.360 nan 0.000 0.425 472 R N 2.544 123.168 120.500 0.206 0.000 2.640 472 R HA -0.018 4.293 4.340 -0.049 0.000 0.270 472 R C -0.016 176.366 176.300 0.137 0.000 1.024 472 R CA 1.214 57.409 56.100 0.157 0.000 1.085 472 R CB 0.153 30.523 30.300 0.116 0.000 0.963 472 R HN 0.792 nan 8.270 nan 0.000 0.426 473 E N -0.557 119.716 120.200 0.122 0.000 3.916 473 E HA -0.206 4.114 4.350 -0.049 0.000 0.331 473 E C -0.700 175.973 176.600 0.122 0.000 0.729 473 E CA 1.163 57.625 56.400 0.104 0.000 1.222 473 E CB -0.399 29.354 29.700 0.088 0.000 1.633 473 E HN 0.427 nan 8.360 nan 0.000 0.437 474 K N 0.937 121.432 120.400 0.158 0.000 2.244 474 K HA 0.387 4.678 4.320 -0.049 0.000 0.260 474 K C -2.430 174.288 176.600 0.197 0.000 0.951 474 K CA -2.069 54.314 56.287 0.161 0.000 0.826 474 K CB 1.597 34.193 32.500 0.161 0.000 1.108 474 K HN -0.090 nan 8.250 nan 0.000 0.433 475 P HA 0.251 nan 4.420 nan 0.000 0.274 475 P C -0.734 176.652 177.300 0.143 0.000 1.231 475 P CA -0.234 62.900 63.100 0.056 0.000 0.790 475 P CB 0.359 32.069 31.700 0.015 0.000 0.951 476 F N -0.937 119.048 119.950 0.059 0.000 2.664 476 F HA 0.733 5.249 4.527 -0.017 0.000 0.317 476 F C -1.608 174.207 175.800 0.026 0.000 1.108 476 F CA -1.488 56.541 58.000 0.049 0.000 0.957 476 F CB 0.950 40.032 39.000 0.136 0.000 1.365 476 F HN -0.004 nan 8.300 nan 0.000 0.475 477 V N 2.582 122.671 119.914 0.292 0.000 2.443 477 V HA 0.499 4.590 4.120 -0.049 0.000 0.293 477 V C -1.210 175.048 176.094 0.274 0.000 1.021 477 V CA -0.530 61.884 62.300 0.189 0.000 0.848 477 V CB 1.436 33.291 31.823 0.055 0.000 0.998 477 V HN 0.828 nan 8.190 nan 0.000 0.424 478 L N 6.924 128.339 121.223 0.320 0.000 2.287 478 L HA 0.786 5.097 4.340 -0.049 0.000 0.287 478 L C -0.666 176.235 176.870 0.051 0.000 1.022 478 L CA 0.080 55.022 54.840 0.171 0.000 0.814 478 L CB 1.648 43.841 42.059 0.224 0.000 1.217 478 L HN 0.443 nan 8.230 nan 0.000 0.420 479 V N 6.854 126.764 119.914 -0.008 0.000 2.444 479 V HA 0.482 4.573 4.120 -0.049 0.000 0.294 479 V C -0.098 175.976 176.094 -0.032 0.000 1.022 479 V CA -0.399 61.895 62.300 -0.011 0.000 0.850 479 V CB 1.617 33.430 31.823 -0.016 0.000 0.992 479 V HN 0.613 nan 8.190 nan 0.000 0.426 480 I N 5.171 125.729 120.570 -0.021 0.000 2.382 480 I HA 0.405 4.546 4.170 -0.049 0.000 0.285 480 I C -0.463 175.682 176.117 0.046 0.000 1.007 480 I CA -0.705 60.590 61.300 -0.008 0.000 1.142 480 I CB 1.849 39.809 38.000 -0.067 0.000 1.289 480 I HN 0.274 nan 8.210 nan 0.000 0.453 481 V N 7.012 126.972 119.914 0.078 0.000 2.407 481 V HA 0.293 4.384 4.120 -0.049 0.000 0.278 481 V C 0.358 176.547 176.094 0.158 0.000 1.037 481 V CA -0.539 61.818 62.300 0.094 0.000 0.900 481 V CB 1.575 33.439 31.823 0.068 0.000 0.983 481 V HN 0.406 nan 8.190 nan 0.000 0.459 482 I N 5.540 126.210 120.570 0.166 0.000 2.269 482 I HA 0.293 4.434 4.170 -0.049 0.000 0.293 482 I C 0.566 176.775 176.117 0.154 0.000 1.106 482 I CA -0.219 61.228 61.300 0.246 0.000 1.248 482 I CB 0.273 38.412 38.000 0.231 0.000 1.444 482 I HN 0.620 nan 8.210 nan 0.000 0.497 483 Q N 2.992 122.864 119.800 0.120 0.000 2.308 483 Q HA 0.200 4.511 4.340 -0.049 0.000 0.207 483 Q C 1.542 177.562 176.000 0.033 0.000 1.035 483 Q CA -0.049 55.790 55.803 0.059 0.000 1.008 483 Q CB 0.696 29.455 28.738 0.035 0.000 1.168 483 Q HN 0.683 nan 8.270 nan 0.000 0.565 484 S N -0.968 114.742 115.700 0.016 0.000 2.400 484 S HA -0.202 4.239 4.470 -0.049 0.000 0.232 484 S C 1.067 175.649 174.600 -0.030 0.000 1.025 484 S CA 2.077 60.279 58.200 0.003 0.000 0.993 484 S CB 0.020 63.222 63.200 0.003 0.000 0.808 484 S HN 0.666 nan 8.310 nan 0.000 0.478 485 D N -0.114 120.255 120.400 -0.051 0.000 2.470 485 D HA 0.235 4.845 4.640 -0.049 0.000 0.238 485 D C 0.574 176.780 176.300 -0.157 0.000 1.054 485 D CA 0.759 54.709 54.000 -0.084 0.000 0.896 485 D CB 1.233 41.999 40.800 -0.055 0.000 1.118 485 D HN 0.426 nan 8.370 nan 0.000 0.497 486 T N -1.779 112.681 114.554 -0.156 0.000 2.838 486 T HA 0.454 4.774 4.350 -0.049 0.000 0.292 486 T C -1.837 172.759 174.700 -0.173 0.000 1.113 486 T CA -0.661 61.325 62.100 -0.189 0.000 1.008 486 T CB 0.631 69.464 68.868 -0.059 0.000 1.259 486 T HN -0.153 nan 8.240 nan 0.000 0.520 487 Y N 2.056 122.450 120.300 0.158 0.000 2.356 487 Y HA 0.457 4.978 4.550 -0.047 0.000 0.334 487 Y C 0.460 176.439 175.900 0.133 0.000 0.958 487 Y CA -1.005 57.188 58.100 0.155 0.000 1.196 487 Y CB 1.119 39.704 38.460 0.209 0.000 1.137 487 Y HN 0.469 nan 8.280 nan 0.000 0.485 488 Q N 4.243 124.175 119.800 0.221 0.000 2.349 488 Q HA 0.494 4.805 4.340 -0.049 0.000 0.254 488 Q C -0.682 175.384 176.000 0.110 0.000 0.980 488 Q CA -0.139 55.748 55.803 0.140 0.000 0.924 488 Q CB 1.349 30.140 28.738 0.088 0.000 1.209 488 Q HN 0.620 nan 8.270 nan 0.000 0.445 489 I N 1.988 122.619 120.570 0.102 0.000 2.359 489 I HA 0.347 4.488 4.170 -0.049 0.000 0.294 489 I C -0.036 176.091 176.117 0.017 0.000 0.987 489 I CA -0.383 60.938 61.300 0.036 0.000 1.225 489 I CB 1.829 39.851 38.000 0.036 0.000 1.366 489 I HN 0.450 nan 8.210 nan 0.000 0.466 490 T N 5.344 119.886 114.554 -0.020 0.000 2.876 490 T HA 0.552 4.872 4.350 -0.049 0.000 0.289 490 T C -0.666 174.005 174.700 -0.048 0.000 1.014 490 T CA -0.425 61.660 62.100 -0.024 0.000 0.986 490 T CB 2.286 71.144 68.868 -0.017 0.000 1.021 490 T HN 0.184 nan 8.240 nan 0.000 0.458 491 V N 4.320 124.190 119.914 -0.074 0.000 2.588 491 V HA 0.389 4.480 4.120 -0.049 0.000 0.304 491 V C -0.142 175.898 176.094 -0.090 0.000 1.042 491 V CA -1.090 61.143 62.300 -0.112 0.000 0.877 491 V CB 1.634 33.273 31.823 -0.307 0.000 0.996 491 V HN 1.006 nan 8.190 nan 0.000 0.425 492 N N 3.863 122.544 118.700 -0.031 0.000 2.716 492 N HA -0.225 4.486 4.740 -0.049 0.000 0.250 492 N C 1.193 176.686 175.510 -0.028 0.000 1.033 492 N CA 1.607 54.647 53.050 -0.017 0.000 0.727 492 N CB -1.079 37.392 38.487 -0.026 0.000 0.950 492 N HN 1.571 nan 8.380 nan 0.000 0.541 493 G N -1.834 106.949 108.800 -0.027 0.000 2.179 493 G HA2 -0.370 3.561 3.960 -0.049 0.000 0.260 493 G HA3 -0.370 3.561 3.960 -0.049 0.000 0.260 493 G C -0.010 174.874 174.900 -0.026 0.000 0.977 493 G CA 0.910 45.994 45.100 -0.027 0.000 0.641 493 G HN 0.547 nan 8.290 nan 0.000 0.533 494 K N 1.281 121.661 120.400 -0.034 0.000 2.244 494 K HA 0.558 4.848 4.320 -0.049 0.000 0.260 494 K C -2.662 173.923 176.600 -0.025 0.000 0.951 494 K CA -2.203 54.067 56.287 -0.028 0.000 0.826 494 K CB 2.230 34.710 32.500 -0.033 0.000 1.108 494 K HN -0.017 nan 8.250 nan 0.000 0.433 495 P HA -0.057 nan 4.420 nan 0.000 0.268 495 P C -0.385 176.921 177.300 0.010 0.000 1.204 495 P CA -0.234 62.869 63.100 0.006 0.000 0.768 495 P CB 0.644 32.353 31.700 0.015 0.000 0.842 496 L N 4.880 126.119 121.223 0.027 0.000 2.453 496 L HA 0.456 4.767 4.340 -0.049 0.000 0.190 496 L C 0.097 177.018 176.870 0.084 0.000 1.093 496 L CA 1.077 55.944 54.840 0.045 0.000 0.834 496 L CB 0.364 42.457 42.059 0.058 0.000 1.090 496 L HN 0.260 nan 8.230 nan 0.000 0.489 497 V N -0.392 119.591 119.914 0.115 0.000 3.167 497 V HA 0.444 4.535 4.120 -0.049 0.000 0.293 497 V C -2.015 174.179 176.094 0.167 0.000 1.379 497 V CA -0.838 61.548 62.300 0.144 0.000 1.019 497 V CB 2.199 34.137 31.823 0.192 0.000 1.115 497 V HN 0.249 nan 8.190 nan 0.000 0.442 498 D N 3.675 124.170 120.400 0.159 0.000 2.308 498 D HA 0.469 5.080 4.640 -0.049 0.000 0.242 498 D C -1.196 175.234 176.300 0.217 0.000 1.059 498 D CA 0.291 54.392 54.000 0.169 0.000 0.830 498 D CB 1.807 42.662 40.800 0.091 0.000 1.161 498 D HN 0.419 nan 8.370 nan 0.000 0.494 499 F N 4.050 124.076 119.950 0.126 0.000 2.467 499 F HA 0.402 4.901 4.527 -0.047 0.000 0.336 499 F C -2.299 173.524 175.800 0.038 0.000 1.123 499 F CA -2.428 55.658 58.000 0.143 0.000 0.964 499 F CB 1.772 40.936 39.000 0.274 0.000 1.136 499 F HN 0.061 nan 8.300 nan 0.000 0.447 500 P HA -0.086 nan 4.420 nan 0.000 0.265 500 P C -1.210 175.837 177.300 -0.422 0.000 1.193 500 P CA 0.005 62.832 63.100 -0.454 0.000 0.765 500 P CB 0.814 32.237 31.700 -0.462 0.000 0.823 501 Q N 3.576 123.150 119.800 -0.378 0.000 2.664 501 Q HA 0.059 4.369 4.340 -0.049 0.000 0.223 501 Q C 0.861 176.800 176.000 -0.102 0.000 1.298 501 Q CA -0.221 55.344 55.803 -0.398 0.000 0.965 501 Q CB -0.041 28.415 28.738 -0.469 0.000 1.510 501 Q HN 0.302 nan 8.270 nan 0.000 0.567 502 R N 2.005 122.522 120.500 0.029 0.000 2.236 502 R HA 0.120 4.431 4.340 -0.049 0.000 0.208 502 R C 0.164 176.521 176.300 0.094 0.000 1.036 502 R CA 0.572 56.704 56.100 0.054 0.000 1.001 502 R CB 0.206 30.561 30.300 0.091 0.000 0.896 502 R HN 0.416 nan 8.270 nan 0.000 0.464 503 L N -0.201 121.115 121.223 0.155 0.000 2.327 503 L HA 0.387 4.698 4.340 -0.049 0.000 0.258 503 L C -0.739 176.218 176.870 0.145 0.000 1.024 503 L CA -0.968 53.951 54.840 0.132 0.000 0.825 503 L CB 2.423 44.564 42.059 0.136 0.000 1.386 503 L HN -0.112 nan 8.230 nan 0.000 0.417 504 Q N -0.080 119.782 119.800 0.104 0.000 2.345 504 Q HA 0.596 4.907 4.340 -0.049 0.000 0.268 504 Q C -0.075 175.979 176.000 0.090 0.000 1.054 504 Q CA 0.015 55.877 55.803 0.098 0.000 0.835 504 Q CB 2.042 30.818 28.738 0.063 0.000 1.339 504 Q HN 0.815 nan 8.270 nan 0.000 0.447 505 G N 3.293 112.148 108.800 0.092 0.000 2.467 505 G HA2 -0.187 3.744 3.960 -0.049 0.000 0.242 505 G HA3 -0.187 3.744 3.960 -0.049 0.000 0.242 505 G C -0.300 174.640 174.900 0.068 0.000 1.127 505 G CA -0.258 44.883 45.100 0.070 0.000 0.924 505 G HN 0.620 nan 8.290 nan 0.000 0.499 506 I N 1.088 121.706 120.570 0.081 0.000 2.741 506 I HA 0.134 4.275 4.170 -0.049 0.000 0.288 506 I C 1.876 178.020 176.117 0.044 0.000 1.192 506 I CA 1.481 62.817 61.300 0.060 0.000 1.426 506 I CB 0.809 38.839 38.000 0.051 0.000 1.367 506 I HN 0.477 nan 8.210 nan 0.000 0.563 507 T N 3.349 117.926 114.554 0.038 0.000 2.975 507 T HA 0.261 4.582 4.350 -0.049 0.000 0.257 507 T C 0.393 175.112 174.700 0.031 0.000 1.003 507 T CA -0.449 61.670 62.100 0.032 0.000 0.932 507 T CB 0.298 69.184 68.868 0.030 0.000 1.087 507 T HN 0.742 nan 8.240 nan 0.000 0.512 508 R N -0.340 120.182 120.500 0.036 0.000 2.728 508 R HA 0.738 5.049 4.340 -0.049 0.000 0.274 508 R C -2.142 174.186 176.300 0.046 0.000 1.032 508 R CA -0.955 55.167 56.100 0.038 0.000 0.866 508 R CB 0.709 31.036 30.300 0.046 0.000 1.263 508 R HN 0.093 nan 8.270 nan 0.000 0.475 509 A N 0.968 123.816 122.820 0.046 0.000 2.303 509 A HA 0.679 4.970 4.320 -0.049 0.000 0.320 509 A C -0.910 176.731 177.584 0.095 0.000 1.192 509 A CA -0.569 51.505 52.037 0.061 0.000 0.821 509 A CB 1.735 20.758 19.000 0.038 0.000 1.188 509 A HN 0.609 nan 8.150 nan 0.000 0.492 510 S N 2.057 117.849 115.700 0.154 0.000 2.647 510 S HA 0.610 5.051 4.470 -0.049 0.000 0.300 510 S C -1.212 173.581 174.600 0.321 0.000 1.129 510 S CA -0.459 57.882 58.200 0.235 0.000 1.029 510 S CB 0.668 64.050 63.200 0.303 0.000 1.007 510 S HN 1.001 nan 8.310 nan 0.000 0.484 511 L N 4.269 125.718 121.223 0.376 0.000 2.334 511 L HA 0.893 5.204 4.340 -0.049 0.000 0.273 511 L C -0.423 176.797 176.870 0.583 0.000 1.013 511 L CA 0.226 55.329 54.840 0.437 0.000 0.816 511 L CB 2.002 44.276 42.059 0.359 0.000 1.278 511 L HN 0.649 nan 8.230 nan 0.000 0.431 512 S N 2.482 118.467 115.700 0.475 0.000 2.541 512 S HA 0.945 5.386 4.470 -0.049 0.000 0.271 512 S C -0.550 174.108 174.600 0.096 0.000 1.133 512 S CA 0.276 58.707 58.200 0.386 0.000 0.876 512 S CB 1.165 64.753 63.200 0.646 0.000 1.105 512 S HN 1.608 nan 8.310 nan 0.000 0.470 513 G N 2.529 111.231 108.800 -0.163 0.000 2.316 513 G HA2 0.050 3.981 3.960 -0.049 0.000 0.349 513 G HA3 0.050 3.981 3.960 -0.049 0.000 0.349 513 G C -1.788 172.754 174.900 -0.598 0.000 1.274 513 G CA -0.492 44.123 45.100 -0.809 0.000 1.018 513 G HN 0.612 nan 8.290 nan 0.000 0.486 514 D N 1.445 121.527 120.400 -0.529 0.000 2.896 514 D HA 0.379 4.990 4.640 -0.049 0.000 0.240 514 D C 0.215 176.517 176.300 0.003 0.000 1.193 514 D CA 0.483 54.333 54.000 -0.251 0.000 0.983 514 D CB 0.068 40.844 40.800 -0.040 0.000 1.074 514 D HN 0.328 nan 8.370 nan 0.000 0.496 515 L N 0.588 121.827 121.223 0.028 0.000 2.365 515 L HA 0.501 4.812 4.340 -0.049 0.000 0.273 515 L C 0.225 177.157 176.870 0.104 0.000 1.000 515 L CA -1.175 53.671 54.840 0.010 0.000 0.819 515 L CB 2.171 44.137 42.059 -0.155 0.000 1.284 515 L HN -0.115 nan 8.230 nan 0.000 0.418 516 V N -0.992 118.833 119.914 -0.148 0.000 3.103 516 V HA 0.583 4.674 4.120 -0.049 0.000 0.318 516 V C 0.225 176.069 176.094 -0.416 0.000 1.114 516 V CA -0.827 61.241 62.300 -0.386 0.000 1.020 516 V CB 1.503 32.835 31.823 -0.818 0.000 1.085 516 V HN 0.805 nan 8.190 nan 0.000 0.446 517 F N -0.344 119.540 119.950 -0.111 0.000 3.091 517 F HA -0.193 4.307 4.527 -0.044 0.000 0.288 517 F C 0.914 176.585 175.800 -0.214 0.000 0.907 517 F CA 0.387 58.299 58.000 -0.146 0.000 1.028 517 F CB -2.062 36.860 39.000 -0.130 0.000 1.022 517 F HN 0.905 nan 8.300 nan 0.000 0.665 518 T N -0.904 113.563 114.554 -0.145 0.000 2.910 518 T HA 0.640 4.961 4.350 -0.049 0.000 0.293 518 T C -0.164 174.402 174.700 -0.222 0.000 1.015 518 T CA -0.651 61.291 62.100 -0.262 0.000 1.094 518 T CB 2.593 71.200 68.868 -0.434 0.000 0.968 518 T HN 0.457 nan 8.240 nan 0.000 0.521 519 R N 1.751 122.135 120.500 -0.193 0.000 2.548 519 R HA 0.561 4.871 4.340 -0.049 0.000 0.280 519 R C -1.635 174.596 176.300 -0.114 0.000 1.061 519 R CA -0.690 55.324 56.100 -0.143 0.000 0.915 519 R CB 1.314 31.552 30.300 -0.102 0.000 1.210 519 R HN 0.727 nan 8.270 nan 0.000 0.442 520 L N 3.149 124.312 121.223 -0.100 0.000 2.307 520 L HA 0.633 4.944 4.340 -0.049 0.000 0.284 520 L C -0.629 176.201 176.870 -0.066 0.000 1.023 520 L CA -0.471 54.331 54.840 -0.063 0.000 0.810 520 L CB 2.394 44.419 42.059 -0.056 0.000 1.231 520 L HN 0.704 nan 8.230 nan 0.000 0.423 521 T N 3.230 117.755 114.554 -0.049 0.000 2.916 521 T HA 0.459 4.780 4.350 -0.049 0.000 0.305 521 T C -0.794 173.838 174.700 -0.113 0.000 1.119 521 T CA -0.542 61.480 62.100 -0.130 0.000 1.008 521 T CB 2.232 70.989 68.868 -0.185 0.000 1.129 521 T HN 0.442 nan 8.240 nan 0.000 0.480 522 M N 3.033 122.511 119.600 -0.203 0.000 2.243 522 M HA 0.513 4.964 4.480 -0.049 0.000 0.324 522 M C -1.852 174.295 176.300 -0.255 0.000 1.031 522 M CA -0.737 54.493 55.300 -0.118 0.000 0.949 522 M CB 1.148 33.715 32.600 -0.055 0.000 1.615 522 M HN 0.704 nan 8.290 nan 0.000 0.430 523 Y N 5.398 125.696 120.300 -0.002 0.000 2.387 523 Y HA 0.520 5.029 4.550 -0.069 0.000 0.336 523 Y C -1.947 173.956 175.900 0.005 0.000 1.067 523 Y CA -1.634 56.466 58.100 -0.001 0.000 1.114 523 Y CB 0.840 39.299 38.460 -0.002 0.000 1.208 523 Y HN 0.490 nan 8.280 nan 0.000 0.458 524 P HA 0.178 nan 4.420 nan 0.000 0.274 524 P C -2.707 174.648 177.300 0.092 0.000 1.256 524 P CA -1.683 61.468 63.100 0.087 0.000 0.795 524 P CB 0.413 32.148 31.700 0.058 0.000 1.038 525 P HA 0.105 nan 4.420 nan 0.000 0.270 525 P C 1.059 178.385 177.300 0.044 0.000 1.223 525 P CA 0.904 64.035 63.100 0.053 0.000 0.785 525 P CB -0.176 31.549 31.700 0.043 0.000 0.923 526 G N 0.245 109.065 108.800 0.034 0.000 2.304 526 G HA2 -0.236 3.695 3.960 -0.049 0.000 0.252 526 G HA3 -0.236 3.695 3.960 -0.049 0.000 0.252 526 G C 0.189 175.101 174.900 0.020 0.000 1.014 526 G CA 0.287 45.402 45.100 0.024 0.000 0.619 526 G HN 0.681 nan 8.290 nan 0.000 0.525 527 D N 1.719 122.138 120.400 0.031 0.000 2.365 527 D HA 0.466 5.077 4.640 -0.049 0.000 0.237 527 D C -0.479 175.810 176.300 -0.018 0.000 1.190 527 D CA -1.800 52.214 54.000 0.023 0.000 0.867 527 D CB 1.263 42.106 40.800 0.073 0.000 1.050 527 D HN 0.228 nan 8.370 nan 0.000 0.491 528 P HA -0.018 nan 4.420 nan 0.000 0.249 528 P C 1.106 178.348 177.300 -0.096 0.000 1.229 528 P CA -0.019 63.050 63.100 -0.052 0.000 0.788 528 P CB 0.472 32.153 31.700 -0.032 0.000 1.072 529 R N 2.697 123.121 120.500 -0.127 0.000 2.096 529 R HA -0.104 4.207 4.340 -0.049 0.000 0.240 529 R C -0.913 175.223 176.300 -0.274 0.000 1.139 529 R CA 2.133 58.125 56.100 -0.180 0.000 0.952 529 R CB -2.607 27.592 30.300 -0.169 0.000 0.854 529 R HN 0.140 nan 8.270 nan 0.000 0.436 530 P HA -0.157 nan 4.420 nan 0.000 0.218 530 P C 0.986 178.178 177.300 -0.179 0.000 1.146 530 P CA 2.273 65.148 63.100 -0.374 0.000 0.820 530 P CB -0.518 30.979 31.700 -0.340 0.000 0.778 531 T N -3.932 110.545 114.554 -0.129 0.000 2.904 531 T HA -0.078 4.243 4.350 -0.049 0.000 0.267 531 T C 1.440 176.102 174.700 -0.065 0.000 1.059 531 T CA 1.760 63.815 62.100 -0.076 0.000 1.137 531 T CB -1.455 67.381 68.868 -0.053 0.000 0.879 531 T HN 0.216 nan 8.240 nan 0.000 0.467 532 T N -0.495 114.014 114.554 -0.075 0.000 3.145 532 T HA 0.446 4.767 4.350 -0.049 0.000 0.255 532 T C 0.152 174.817 174.700 -0.058 0.000 1.039 532 T CA -0.671 61.395 62.100 -0.057 0.000 0.928 532 T CB -0.199 68.639 68.868 -0.051 0.000 1.029 532 T HN 0.227 nan 8.240 nan 0.000 0.554 533 L N 2.439 123.618 121.223 -0.073 0.000 2.281 533 L HA 0.568 4.879 4.340 -0.049 0.000 0.285 533 L C -0.757 176.092 176.870 -0.036 0.000 1.074 533 L CA -0.846 53.956 54.840 -0.064 0.000 0.817 533 L CB 0.152 42.156 42.059 -0.091 0.000 1.168 533 L HN 0.275 nan 8.230 nan 0.000 0.434 534 L N 6.588 127.795 121.223 -0.027 0.000 2.323 534 L HA 0.686 4.997 4.340 -0.049 0.000 0.265 534 L C -2.054 174.809 176.870 -0.011 0.000 1.012 534 L CA -1.850 52.982 54.840 -0.013 0.000 0.820 534 L CB 2.012 44.063 42.059 -0.013 0.000 1.334 534 L HN 0.515 nan 8.230 nan 0.000 0.427 535 P HA 0.304 nan 4.420 nan 0.000 0.276 535 P C -2.663 174.632 177.300 -0.008 0.000 1.252 535 P CA -1.340 61.756 63.100 -0.006 0.000 0.802 535 P CB -0.243 31.468 31.700 0.019 0.000 1.035 536 P HA 0.198 nan 4.420 nan 0.000 0.271 536 P C -2.287 175.012 177.300 -0.001 0.000 1.233 536 P CA -1.020 62.069 63.100 -0.018 0.000 0.789 536 P CB -1.199 30.480 31.700 -0.034 0.000 0.951 537 P HA 0.302 nan 4.420 nan 0.000 0.274 537 P C -1.160 176.150 177.300 0.017 0.000 1.231 537 P CA -0.295 62.811 63.100 0.010 0.000 0.790 537 P CB 0.703 32.406 31.700 0.005 0.000 0.951 538 A N 1.382 124.221 122.820 0.030 0.000 2.342 538 A HA 0.700 4.991 4.320 -0.049 0.000 0.323 538 A C -0.101 177.504 177.584 0.035 0.000 1.125 538 A CA -0.632 51.429 52.037 0.039 0.000 0.785 538 A CB 1.181 20.217 19.000 0.060 0.000 1.221 538 A HN 0.653 nan 8.150 nan 0.000 0.463 539 A N 2.659 125.499 122.820 0.033 0.000 2.239 539 A HA 0.836 5.127 4.320 -0.049 0.000 0.303 539 A C -1.583 176.023 177.584 0.037 0.000 1.114 539 A CA -1.361 50.694 52.037 0.030 0.000 0.871 539 A CB 0.121 19.135 19.000 0.022 0.000 1.201 539 A HN 0.564 nan 8.150 nan 0.000 0.506 540 P HA 0.088 nan 4.420 nan 0.000 0.230 540 P C 0.357 177.680 177.300 0.039 0.000 1.168 540 P CA 0.837 63.960 63.100 0.037 0.000 0.793 540 P CB 0.067 31.786 31.700 0.032 0.000 0.851 541 L N -0.608 120.635 121.223 0.034 0.000 2.857 541 L HA 0.276 4.587 4.340 -0.049 0.000 0.249 541 L C -0.132 176.760 176.870 0.037 0.000 1.172 541 L CA -0.236 54.625 54.840 0.034 0.000 0.980 541 L CB -0.591 41.484 42.059 0.027 0.000 1.299 541 L HN -0.283 nan 8.230 nan 0.000 0.535 542 D N 1.802 122.227 120.400 0.042 0.000 2.493 542 D HA 0.100 4.710 4.640 -0.049 0.000 0.240 542 D C 0.319 176.658 176.300 0.064 0.000 1.142 542 D CA 0.330 54.360 54.000 0.049 0.000 0.872 542 D CB 1.232 42.066 40.800 0.057 0.000 1.173 542 D HN -0.018 nan 8.370 nan 0.000 0.467 543 V N 0.846 120.800 119.914 0.067 0.000 2.385 543 V HA 0.429 4.520 4.120 -0.049 0.000 0.269 543 V C 0.166 176.326 176.094 0.110 0.000 1.043 543 V CA -0.702 61.643 62.300 0.074 0.000 0.906 543 V CB 0.335 32.193 31.823 0.059 0.000 0.995 543 V HN 0.308 nan 8.190 nan 0.000 0.467 544 I N 7.414 128.039 120.570 0.093 0.000 2.321 544 I HA 0.461 4.602 4.170 -0.049 0.000 0.291 544 I C -2.021 174.105 176.117 0.015 0.000 0.998 544 I CA -2.023 59.323 61.300 0.077 0.000 1.227 544 I CB 1.835 39.867 38.000 0.053 0.000 1.368 544 I HN 0.491 nan 8.210 nan 0.000 0.466 545 P HA 0.020 nan 4.420 nan 0.000 0.267 545 P C -0.818 176.440 177.300 -0.071 0.000 1.200 545 P CA -0.176 62.901 63.100 -0.037 0.000 0.772 545 P CB 0.467 32.127 31.700 -0.067 0.000 0.855 546 D N 1.993 122.371 120.400 -0.036 0.000 2.713 546 D HA 0.154 4.765 4.640 -0.049 0.000 0.229 546 D C 1.171 177.418 176.300 -0.088 0.000 1.136 546 D CA 0.040 54.024 54.000 -0.028 0.000 1.010 546 D CB 0.134 40.942 40.800 0.013 0.000 1.084 546 D HN 0.307 nan 8.370 nan 0.000 0.495 547 A N 0.100 122.775 122.820 -0.241 0.000 2.066 547 A HA -0.134 4.157 4.320 -0.049 0.000 0.218 547 A C 0.913 178.192 177.584 -0.508 0.000 1.157 547 A CA 1.004 52.739 52.037 -0.504 0.000 0.670 547 A CB -0.082 18.368 19.000 -0.917 0.000 0.804 547 A HN 0.363 nan 8.150 nan 0.000 0.453 548 Y N -2.417 117.960 120.300 0.128 0.000 2.425 548 Y HA 0.368 4.886 4.550 -0.053 0.000 0.261 548 Y C 0.090 176.176 175.900 0.309 0.000 1.084 548 Y CA -0.693 57.555 58.100 0.246 0.000 1.248 548 Y CB 0.717 39.381 38.460 0.339 0.000 1.270 548 Y HN -0.046 nan 8.280 nan 0.000 0.524 549 V N 1.842 121.935 119.914 0.299 0.000 2.588 549 V HA 0.451 4.542 4.120 -0.049 0.000 0.304 549 V C -1.365 174.831 176.094 0.171 0.000 1.042 549 V CA -0.889 61.555 62.300 0.240 0.000 0.877 549 V CB 2.481 34.381 31.823 0.129 0.000 0.996 549 V HN -0.055 nan 8.190 nan 0.000 0.425 550 L N 4.659 125.990 121.223 0.181 0.000 2.349 550 L HA 0.527 4.838 4.340 -0.049 0.000 0.278 550 L C -0.175 176.741 176.870 0.077 0.000 0.996 550 L CA 0.037 54.934 54.840 0.095 0.000 0.825 550 L CB 1.562 43.646 42.059 0.042 0.000 1.243 550 L HN 0.761 nan 8.230 nan 0.000 0.412 551 N N 5.325 124.029 118.700 0.007 0.000 2.472 551 N HA 0.341 5.052 4.740 -0.049 0.000 0.277 551 N C -1.302 174.040 175.510 -0.280 0.000 1.081 551 N CA -0.465 52.462 53.050 -0.204 0.000 0.973 551 N CB 0.775 39.185 38.487 -0.128 0.000 1.105 551 N HN 0.674 nan 8.380 nan 0.000 0.470 552 L N 5.766 126.757 121.223 -0.386 0.000 2.356 552 L HA 0.352 4.663 4.340 -0.049 0.000 0.264 552 L C -1.712 174.994 176.870 -0.272 0.000 1.029 552 L CA -1.721 52.899 54.840 -0.365 0.000 0.897 552 L CB 1.601 43.465 42.059 -0.324 0.000 1.256 552 L HN 0.458 nan 8.230 nan 0.000 0.444 553 P HA -0.139 nan 4.420 nan 0.000 0.218 553 P C 1.165 178.400 177.300 -0.107 0.000 1.148 553 P CA 1.207 64.226 63.100 -0.136 0.000 0.822 553 P CB 0.141 31.801 31.700 -0.067 0.000 0.784 554 T N -5.244 109.259 114.554 -0.084 0.000 3.215 554 T HA 0.554 4.875 4.350 -0.049 0.000 0.271 554 T C 0.963 175.621 174.700 -0.070 0.000 1.012 554 T CA 0.000 62.063 62.100 -0.062 0.000 0.899 554 T CB -0.486 68.368 68.868 -0.023 0.000 1.089 554 T HN 0.283 nan 8.240 nan 0.000 0.552 555 G N 1.996 110.733 108.800 -0.105 0.000 2.575 555 G HA2 -0.187 3.744 3.960 -0.049 0.000 0.267 555 G HA3 -0.187 3.744 3.960 -0.049 0.000 0.267 555 G C -0.642 174.233 174.900 -0.042 0.000 1.264 555 G CA -0.100 44.947 45.100 -0.088 0.000 0.935 555 G HN 0.700 nan 8.290 nan 0.000 0.568 556 L N 1.032 122.251 121.223 -0.006 0.000 2.334 556 L HA 0.683 4.994 4.340 -0.049 0.000 0.276 556 L C 0.863 177.749 176.870 0.025 0.000 1.014 556 L CA -0.308 54.556 54.840 0.041 0.000 0.815 556 L CB 2.292 44.409 42.059 0.096 0.000 1.268 556 L HN 1.025 nan 8.230 nan 0.000 0.428 557 T N -0.473 114.110 114.554 0.049 0.000 2.918 557 T HA 0.553 4.874 4.350 -0.049 0.000 0.286 557 T C -2.720 172.017 174.700 0.062 0.000 1.026 557 T CA -2.510 59.613 62.100 0.038 0.000 1.031 557 T CB 1.632 70.523 68.868 0.038 0.000 1.046 557 T HN 0.167 nan 8.240 nan 0.000 0.479 558 P HA 0.077 nan 4.420 nan 0.000 0.264 558 P C 0.505 177.849 177.300 0.073 0.000 1.173 558 P CA 0.349 63.496 63.100 0.078 0.000 0.761 558 P CB 0.180 31.917 31.700 0.062 0.000 0.794 559 R N -1.382 119.169 120.500 0.084 0.000 3.840 559 R HA -0.109 4.202 4.340 -0.049 0.000 0.464 559 R C -0.138 176.214 176.300 0.086 0.000 0.986 559 R CA 0.904 57.049 56.100 0.075 0.000 1.305 559 R CB -3.232 27.099 30.300 0.052 0.000 1.950 559 R HN 0.462 nan 8.270 nan 0.000 0.526 560 T N 1.796 116.416 114.554 0.110 0.000 2.870 560 T HA 0.371 4.691 4.350 -0.049 0.000 0.300 560 T C 0.318 175.101 174.700 0.137 0.000 0.989 560 T CA -0.210 61.965 62.100 0.126 0.000 1.139 560 T CB 0.958 69.917 68.868 0.151 0.000 0.920 560 T HN 0.103 nan 8.240 nan 0.000 0.537 561 L N 5.358 126.652 121.223 0.118 0.000 2.305 561 L HA 0.540 4.851 4.340 -0.049 0.000 0.284 561 L C -1.050 175.893 176.870 0.122 0.000 1.013 561 L CA -0.403 54.502 54.840 0.109 0.000 0.819 561 L CB 0.654 42.758 42.059 0.076 0.000 1.227 561 L HN 0.556 nan 8.230 nan 0.000 0.417 562 L N 4.624 125.918 121.223 0.118 0.000 2.307 562 L HA 0.589 4.900 4.340 -0.049 0.000 0.282 562 L C -0.123 176.797 176.870 0.084 0.000 1.051 562 L CA -0.373 54.534 54.840 0.111 0.000 0.804 562 L CB 1.556 43.666 42.059 0.086 0.000 1.197 562 L HN 0.551 nan 8.230 nan 0.000 0.431 563 T N 2.569 117.176 114.554 0.088 0.000 2.847 563 T HA 0.477 4.798 4.350 -0.049 0.000 0.291 563 T C -0.470 174.283 174.700 0.089 0.000 0.998 563 T CA -0.369 61.783 62.100 0.087 0.000 0.967 563 T CB 1.669 70.590 68.868 0.089 0.000 0.954 563 T HN 0.180 nan 8.240 nan 0.000 0.441 564 V N 4.535 124.513 119.914 0.107 0.000 2.444 564 V HA 0.655 4.746 4.120 -0.049 0.000 0.294 564 V C 0.250 176.423 176.094 0.132 0.000 1.022 564 V CA -0.762 61.608 62.300 0.115 0.000 0.850 564 V CB 1.841 33.749 31.823 0.142 0.000 0.992 564 V HN 1.061 nan 8.190 nan 0.000 0.426 565 T N 1.391 115.951 114.554 0.011 0.000 2.887 565 T HA 0.951 5.272 4.350 -0.049 0.000 0.288 565 T C -0.074 174.366 174.700 -0.432 0.000 1.021 565 T CA -0.458 61.521 62.100 -0.202 0.000 1.000 565 T CB 2.147 70.959 68.868 -0.094 0.000 1.034 565 T HN 1.168 nan 8.240 nan 0.000 0.467 566 G N 0.380 108.578 108.800 -1.004 0.000 2.523 566 G HA2 0.553 4.483 3.960 -0.049 0.000 0.291 566 G HA3 0.553 4.483 3.960 -0.049 0.000 0.291 566 G C -1.431 172.915 174.900 -0.924 0.000 1.450 566 G CA -0.843 43.761 45.100 -0.826 0.000 0.790 566 G HN 0.792 nan 8.290 nan 0.000 0.496 567 T N 2.676 116.999 114.554 -0.385 0.000 2.809 567 T HA 0.618 4.939 4.350 -0.049 0.000 0.284 567 T C -2.742 171.943 174.700 -0.025 0.000 0.992 567 T CA -0.937 61.072 62.100 -0.152 0.000 0.957 567 T CB 2.113 70.932 68.868 -0.081 0.000 0.942 567 T HN 0.333 nan 8.240 nan 0.000 0.439 568 P HA 0.158 nan 4.420 nan 0.000 0.268 568 P C 0.487 177.771 177.300 -0.026 0.000 1.204 568 P CA -0.304 62.817 63.100 0.034 0.000 0.768 568 P CB 0.091 31.811 31.700 0.033 0.000 0.842 569 T N 1.140 115.676 114.554 -0.029 0.000 2.813 569 T HA 0.165 4.486 4.350 -0.049 0.000 0.297 569 T C -1.702 172.962 174.700 -0.061 0.000 1.036 569 T CA -1.452 60.645 62.100 -0.005 0.000 1.044 569 T CB -0.423 68.484 68.868 0.064 0.000 0.993 569 T HN 0.181 nan 8.240 nan 0.000 0.535 570 P HA 0.030 nan 4.420 nan 0.000 0.218 570 P C 0.836 178.098 177.300 -0.063 0.000 1.146 570 P CA 1.017 64.091 63.100 -0.044 0.000 0.813 570 P CB -0.011 31.674 31.700 -0.024 0.000 0.778 571 L N -2.216 118.967 121.223 -0.067 0.000 2.965 571 L HA 0.344 4.655 4.340 -0.049 0.000 0.254 571 L C 0.549 177.380 176.870 -0.065 0.000 1.220 571 L CA -0.829 53.975 54.840 -0.059 0.000 1.023 571 L CB -0.211 41.822 42.059 -0.044 0.000 1.355 571 L HN -0.177 nan 8.230 nan 0.000 0.545 572 A N 0.505 123.250 122.820 -0.126 0.000 2.580 572 A HA -0.027 4.264 4.320 -0.049 0.000 0.244 572 A C 1.094 178.734 177.584 0.093 0.000 1.045 572 A CA 0.420 52.416 52.037 -0.069 0.000 0.761 572 A CB 0.156 18.951 19.000 -0.341 0.000 0.962 572 A HN 0.535 nan 8.150 nan 0.000 0.512 573 E N 1.027 121.488 120.200 0.434 0.000 2.216 573 E HA 0.277 4.598 4.350 -0.049 0.000 0.192 573 E C -0.269 176.628 176.600 0.495 0.000 0.973 573 E CA 0.901 57.559 56.400 0.431 0.000 0.851 573 E CB 0.234 30.252 29.700 0.529 0.000 0.804 573 E HN 0.846 nan 8.360 nan 0.000 0.477 574 F N -0.557 119.503 119.950 0.182 0.000 2.799 574 F HA 0.479 4.977 4.527 -0.048 0.000 0.316 574 F C -1.728 174.061 175.800 -0.019 0.000 1.155 574 F CA -1.871 56.142 58.000 0.021 0.000 0.916 574 F CB 0.725 39.634 39.000 -0.151 0.000 1.294 574 F HN -0.153 nan 8.300 nan 0.000 0.447 575 F N 0.455 120.343 119.950 -0.104 0.000 2.662 575 F HA 0.919 5.417 4.527 -0.048 0.000 0.312 575 F C -1.997 173.654 175.800 -0.248 0.000 1.113 575 F CA -1.649 56.207 58.000 -0.240 0.000 0.951 575 F CB 1.740 40.593 39.000 -0.246 0.000 1.344 575 F HN 0.562 nan 8.300 nan 0.000 0.462 576 I N 2.173 122.591 120.570 -0.253 0.000 2.647 576 I HA 0.619 4.760 4.170 -0.049 0.000 0.295 576 I C -1.325 174.610 176.117 -0.303 0.000 1.078 576 I CA -1.302 59.705 61.300 -0.487 0.000 1.048 576 I CB 2.396 39.931 38.000 -0.774 0.000 1.239 576 I HN 0.527 nan 8.210 nan 0.000 0.421 577 V N 4.804 124.658 119.914 -0.101 0.000 2.483 577 V HA 0.455 4.546 4.120 -0.049 0.000 0.297 577 V C -0.696 175.442 176.094 0.072 0.000 1.027 577 V CA -0.720 61.613 62.300 0.055 0.000 0.855 577 V CB 1.755 33.678 31.823 0.166 0.000 0.995 577 V HN 0.623 nan 8.190 nan 0.000 0.424 578 N N 3.782 122.578 118.700 0.160 0.000 2.362 578 N HA 0.664 5.375 4.740 -0.049 0.000 0.298 578 N C -1.158 174.465 175.510 0.187 0.000 1.048 578 N CA -0.527 52.659 53.050 0.227 0.000 0.858 578 N CB 2.325 41.029 38.487 0.362 0.000 1.218 578 N HN 0.394 nan 8.380 nan 0.000 0.488 579 L N 2.001 123.291 121.223 0.111 0.000 2.280 579 L HA 0.505 4.816 4.340 -0.049 0.000 0.287 579 L C -0.106 176.855 176.870 0.152 0.000 1.023 579 L CA -0.823 54.079 54.840 0.103 0.000 0.819 579 L CB 1.112 43.151 42.059 -0.033 0.000 1.212 579 L HN 0.344 nan 8.230 nan 0.000 0.420 580 V N 0.005 120.048 119.914 0.216 0.000 3.040 580 V HA 0.489 4.579 4.120 -0.049 0.000 0.312 580 V C 0.480 176.780 176.094 0.344 0.000 1.115 580 V CA -0.676 61.748 62.300 0.207 0.000 0.998 580 V CB 1.771 33.711 31.823 0.196 0.000 1.042 580 V HN 0.522 nan 8.190 nan 0.000 0.433 581 Y N 1.672 122.030 120.300 0.097 0.000 2.200 581 Y HA 0.135 4.655 4.550 -0.049 0.000 0.290 581 Y C 1.025 177.027 175.900 0.170 0.000 1.137 581 Y CA 1.143 59.297 58.100 0.089 0.000 1.163 581 Y CB -0.233 38.243 38.460 0.027 0.000 0.988 581 Y HN 1.044 nan 8.280 nan 0.000 0.518 582 D N -1.718 118.871 120.400 0.314 0.000 2.732 582 D HA 0.361 4.972 4.640 -0.049 0.000 0.229 582 D C -1.470 174.865 176.300 0.059 0.000 1.152 582 D CA -0.755 53.392 54.000 0.243 0.000 0.854 582 D CB 1.461 42.346 40.800 0.141 0.000 1.590 582 D HN -0.145 nan 8.370 nan 0.000 0.468 583 L N 2.121 123.182 121.223 -0.270 0.000 2.281 583 L HA 0.464 4.775 4.340 -0.049 0.000 0.285 583 L C -0.781 176.007 176.870 -0.138 0.000 1.074 583 L CA 0.444 55.053 54.840 -0.385 0.000 0.817 583 L CB 0.075 41.542 42.059 -0.986 0.000 1.168 583 L HN 0.609 nan 8.230 nan 0.000 0.434 584 H N 2.766 121.740 119.070 -0.160 0.000 3.014 584 H HA 0.107 4.635 4.556 -0.047 0.000 0.337 584 H C -0.264 174.996 175.328 -0.114 0.000 1.320 584 H CA -0.246 55.694 56.048 -0.181 0.000 1.128 584 H CB 1.244 30.840 29.762 -0.278 0.000 1.862 584 H HN 0.635 nan 8.280 nan 0.000 0.536 585 Y N 0.815 120.964 120.300 -0.252 0.000 2.293 585 Y HA 0.044 4.565 4.550 -0.048 0.000 0.291 585 Y C 0.447 176.323 175.900 -0.040 0.000 1.137 585 Y CA 1.094 59.074 58.100 -0.200 0.000 1.202 585 Y CB 0.132 38.414 38.460 -0.296 0.000 0.990 585 Y HN 0.349 nan 8.280 nan 0.000 0.537 586 D N 0.407 120.803 120.400 -0.007 0.000 2.879 586 D HA 0.123 4.734 4.640 -0.049 0.000 0.351 586 D C -0.922 175.264 176.300 -0.191 0.000 1.239 586 D CA -0.258 53.718 54.000 -0.041 0.000 0.771 586 D CB 0.244 41.004 40.800 -0.066 0.000 1.176 586 D HN 0.140 nan 8.370 nan 0.000 0.496 587 S N 0.949 116.574 115.700 -0.125 0.000 2.537 587 S HA 0.027 4.468 4.470 -0.049 0.000 0.286 587 S C 1.435 175.860 174.600 -0.293 0.000 1.299 587 S CA -0.149 57.919 58.200 -0.220 0.000 1.067 587 S CB 0.572 63.733 63.200 -0.065 0.000 0.864 587 S HN 0.197 nan 8.310 nan 0.000 0.494 588 K N 3.240 123.446 120.400 -0.323 0.000 2.366 588 K HA 0.124 4.415 4.320 -0.049 0.000 0.198 588 K C -0.088 176.294 176.600 -0.363 0.000 1.044 588 K CA 0.542 56.633 56.287 -0.327 0.000 0.973 588 K CB -0.236 32.109 32.500 -0.258 0.000 0.767 588 K HN 0.514 nan 8.250 nan 0.000 0.475 589 N N 0.926 119.422 118.700 -0.340 0.000 2.682 589 N HA 0.145 4.856 4.740 -0.049 0.000 0.252 589 N C -1.349 173.895 175.510 -0.444 0.000 1.081 589 N CA -0.175 52.583 53.050 -0.488 0.000 0.844 589 N CB 2.073 40.160 38.487 -0.667 0.000 1.167 589 N HN -0.276 nan 8.380 nan 0.000 0.523 590 V N 1.811 121.495 119.914 -0.383 0.000 2.313 590 V HA 0.322 4.413 4.120 -0.049 0.000 0.278 590 V C 1.293 177.334 176.094 -0.088 0.000 1.017 590 V CA -0.460 61.727 62.300 -0.187 0.000 0.823 590 V CB 1.061 32.790 31.823 -0.158 0.000 1.010 590 V HN 0.632 nan 8.190 nan 0.000 0.443 591 A N 5.022 127.841 122.820 -0.001 0.000 1.929 591 A HA 0.187 4.478 4.320 -0.049 0.000 0.216 591 A C 0.587 178.354 177.584 0.305 0.000 1.176 591 A CA 1.276 53.423 52.037 0.184 0.000 0.628 591 A CB 0.038 19.212 19.000 0.288 0.000 0.816 591 A HN 0.655 nan 8.150 nan 0.000 0.444 592 L N -1.319 119.965 121.223 0.102 0.000 2.516 592 L HA 0.509 4.819 4.340 -0.049 0.000 0.267 592 L C -1.380 175.514 176.870 0.039 0.000 0.957 592 L CA -0.595 54.205 54.840 -0.067 0.000 0.860 592 L CB 1.860 43.695 42.059 -0.373 0.000 1.265 592 L HN 0.315 nan 8.230 nan 0.000 0.403 593 H N 4.780 123.821 119.070 -0.047 0.000 2.638 593 H HA 0.474 5.001 4.556 -0.049 0.000 0.303 593 H C -1.871 173.411 175.328 -0.076 0.000 1.034 593 H CA -0.424 55.642 56.048 0.029 0.000 1.225 593 H CB 0.811 30.700 29.762 0.211 0.000 1.394 593 H HN 0.509 nan 8.280 nan 0.000 0.477 594 F N 5.947 125.610 119.950 -0.479 0.000 2.361 594 F HA 0.365 4.863 4.527 -0.049 0.000 0.364 594 F C -0.978 174.431 175.800 -0.651 0.000 1.117 594 F CA -0.713 56.989 58.000 -0.498 0.000 1.071 594 F CB 0.573 39.373 39.000 -0.335 0.000 1.188 594 F HN 0.514 nan 8.300 nan 0.000 0.464 595 N N 5.844 123.879 118.700 -1.107 0.000 2.443 595 N HA 0.371 5.082 4.740 -0.049 0.000 0.269 595 N C -1.886 173.026 175.510 -0.998 0.000 0.985 595 N CA -0.242 52.232 53.050 -0.960 0.000 0.921 595 N CB 1.844 39.868 38.487 -0.772 0.000 1.195 595 N HN 0.365 nan 8.380 nan 0.000 0.492 596 V N 2.088 121.378 119.914 -1.042 0.000 2.357 596 V HA 0.648 4.738 4.120 -0.049 0.000 0.284 596 V C 0.762 176.512 176.094 -0.573 0.000 1.018 596 V CA -0.848 60.829 62.300 -1.039 0.000 0.841 596 V CB 1.275 32.003 31.823 -1.825 0.000 0.991 596 V HN 0.670 nan 8.190 nan 0.000 0.437 597 G N 3.539 112.159 108.800 -0.301 0.000 2.415 597 G HA2 0.688 4.619 3.960 -0.049 0.000 0.327 597 G HA3 0.688 4.619 3.960 -0.049 0.000 0.327 597 G C -1.225 173.628 174.900 -0.079 0.000 1.182 597 G CA -0.394 44.671 45.100 -0.059 0.000 0.924 597 G HN 0.408 nan 8.290 nan 0.000 0.470 598 F N 1.225 121.234 119.950 0.099 0.000 2.415 598 F HA 0.363 4.862 4.527 -0.047 0.000 0.348 598 F C 1.588 177.369 175.800 -0.031 0.000 1.119 598 F CA -0.516 57.498 58.000 0.024 0.000 1.069 598 F CB 2.540 41.610 39.000 0.117 0.000 1.124 598 F HN 0.540 nan 8.300 nan 0.000 0.472 599 T N -2.581 111.990 114.554 0.028 0.000 2.990 599 T HA 0.266 4.587 4.350 -0.049 0.000 0.250 599 T C 0.415 175.130 174.700 0.024 0.000 1.041 599 T CA 0.451 62.559 62.100 0.013 0.000 1.010 599 T CB -0.035 68.800 68.868 -0.056 0.000 1.003 599 T HN 0.508 nan 8.240 nan 0.000 0.499 600 S N 0.040 115.760 115.700 0.034 0.000 2.752 600 S HA 0.435 4.876 4.470 -0.049 0.000 0.284 600 S C -0.508 174.165 174.600 0.122 0.000 1.189 600 S CA -0.633 57.596 58.200 0.048 0.000 0.835 600 S CB 0.977 64.180 63.200 0.005 0.000 1.192 600 S HN -0.111 nan 8.310 nan 0.000 0.506 601 D N 1.175 121.637 120.400 0.103 0.000 2.182 601 D HA 0.049 4.660 4.640 -0.049 0.000 0.201 601 D C 1.016 177.494 176.300 0.297 0.000 0.986 601 D CA 1.588 55.677 54.000 0.148 0.000 0.847 601 D CB -0.165 40.693 40.800 0.097 0.000 0.942 601 D HN 0.435 nan 8.370 nan 0.000 0.467 602 S N -1.121 114.703 115.700 0.208 0.000 2.780 602 S HA 0.162 4.603 4.470 -0.049 0.000 0.248 602 S C 0.299 174.912 174.600 0.022 0.000 1.036 602 S CA -0.396 57.957 58.200 0.255 0.000 1.061 602 S CB 1.484 64.791 63.200 0.178 0.000 1.037 602 S HN -0.016 nan 8.310 nan 0.000 0.584 603 K N 0.458 120.613 120.400 -0.407 0.000 2.512 603 K HA 0.767 5.058 4.320 -0.049 0.000 0.263 603 K C 0.008 175.877 176.600 -1.219 0.000 0.966 603 K CA -0.546 55.248 56.287 -0.822 0.000 0.851 603 K CB 2.123 34.441 32.500 -0.302 0.000 1.395 603 K HN 0.225 nan 8.250 nan 0.000 0.440 604 G N 0.269 108.391 108.800 -1.129 0.000 2.498 604 G HA2 0.092 4.023 3.960 -0.049 0.000 0.181 604 G HA3 0.092 4.023 3.960 -0.049 0.000 0.181 604 G C -1.826 172.993 174.900 -0.134 0.000 1.169 604 G CA -0.503 44.244 45.100 -0.589 0.000 0.992 604 G HN 0.590 nan 8.290 nan 0.000 0.490 605 H N -0.005 119.012 119.070 -0.089 0.000 2.667 605 H HA 0.697 5.223 4.556 -0.049 0.000 0.353 605 H C -1.272 174.002 175.328 -0.091 0.000 1.072 605 H CA -0.502 55.511 56.048 -0.058 0.000 1.214 605 H CB 1.480 31.178 29.762 -0.107 0.000 1.600 605 H HN 0.395 nan 8.280 nan 0.000 0.527 606 I N 3.780 124.031 120.570 -0.532 0.000 2.465 606 I HA 0.564 4.705 4.170 -0.049 0.000 0.291 606 I C -0.528 175.148 176.117 -0.735 0.000 1.014 606 I CA -0.687 60.223 61.300 -0.650 0.000 1.093 606 I CB 1.846 39.560 38.000 -0.476 0.000 1.267 606 I HN 0.604 nan 8.210 nan 0.000 0.431 607 A N 4.760 127.167 122.820 -0.688 0.000 2.539 607 A HA 0.787 5.078 4.320 -0.049 0.000 0.296 607 A C -1.417 175.948 177.584 -0.363 0.000 1.073 607 A CA -0.424 51.351 52.037 -0.436 0.000 0.700 607 A CB 1.671 20.472 19.000 -0.332 0.000 1.296 607 A HN 0.734 nan 8.150 nan 0.000 0.405 608 C N 1.510 120.700 119.300 -0.183 0.000 2.456 608 C HA 0.907 5.338 4.460 -0.049 0.000 0.325 608 C C 0.144 175.054 174.990 -0.134 0.000 1.217 608 C CA -0.452 58.421 59.018 -0.242 0.000 1.687 608 C CB 1.292 28.857 27.740 -0.292 0.000 2.270 608 C HN 0.924 nan 8.230 nan 0.000 0.499 609 N N 0.234 118.832 118.700 -0.170 0.000 2.825 609 N HA 0.808 5.519 4.740 -0.049 0.000 0.253 609 N C -1.540 174.160 175.510 0.317 0.000 1.426 609 N CA -0.218 52.955 53.050 0.205 0.000 0.851 609 N CB 2.108 40.759 38.487 0.273 0.000 1.470 609 N HN 0.894 nan 8.380 nan 0.000 0.517 610 A N 0.664 123.821 122.820 0.562 0.000 2.498 610 A HA 0.750 5.041 4.320 -0.049 0.000 0.298 610 A C -1.096 176.575 177.584 0.145 0.000 1.075 610 A CA -0.615 51.660 52.037 0.396 0.000 0.714 610 A CB 1.537 20.815 19.000 0.463 0.000 1.299 610 A HN 0.569 nan 8.150 nan 0.000 0.407 611 R N 1.689 121.996 120.500 -0.321 0.000 2.439 611 R HA 0.636 4.947 4.340 -0.049 0.000 0.310 611 R C -1.442 174.607 176.300 -0.419 0.000 0.955 611 R CA -0.338 55.345 56.100 -0.694 0.000 0.853 611 R CB 1.143 30.508 30.300 -1.558 0.000 1.171 611 R HN 0.818 nan 8.270 nan 0.000 0.449 612 M N 3.865 123.293 119.600 -0.287 0.000 2.078 612 M HA 0.161 4.612 4.480 -0.049 0.000 0.320 612 M C 0.008 176.195 176.300 -0.189 0.000 0.969 612 M CA -0.621 54.558 55.300 -0.202 0.000 0.929 612 M CB 1.616 34.158 32.600 -0.097 0.000 1.504 612 M HN 0.685 nan 8.290 nan 0.000 0.419 613 N N 2.558 121.142 118.700 -0.193 0.000 2.707 613 N HA -0.212 4.499 4.740 -0.049 0.000 0.253 613 N C 0.593 176.002 175.510 -0.170 0.000 0.998 613 N CA 1.752 54.712 53.050 -0.150 0.000 0.751 613 N CB -0.707 37.729 38.487 -0.086 0.000 0.920 613 N HN 1.134 nan 8.380 nan 0.000 0.539 614 G N -2.834 105.816 108.800 -0.250 0.000 2.213 614 G HA2 -0.250 3.681 3.960 -0.049 0.000 0.236 614 G HA3 -0.250 3.681 3.960 -0.049 0.000 0.236 614 G C 0.162 174.915 174.900 -0.246 0.000 0.991 614 G CA 0.398 45.350 45.100 -0.247 0.000 0.629 614 G HN 0.709 nan 8.290 nan 0.000 0.517 615 T N 1.020 115.443 114.554 -0.219 0.000 2.756 615 T HA 0.478 4.799 4.350 -0.049 0.000 0.290 615 T C -0.117 174.507 174.700 -0.127 0.000 0.985 615 T CA -0.339 61.690 62.100 -0.119 0.000 0.955 615 T CB 0.818 69.660 68.868 -0.044 0.000 0.930 615 T HN 0.302 nan 8.240 nan 0.000 0.451 616 W N 2.143 123.431 121.300 -0.020 0.000 2.190 616 W HA 0.485 5.115 4.660 -0.049 0.000 0.330 616 W C 1.191 177.723 176.519 0.022 0.000 1.299 616 W CA -0.384 56.956 57.345 -0.008 0.000 1.215 616 W CB 0.554 29.999 29.460 -0.024 0.000 1.147 616 W HN 0.860 nan 8.180 nan 0.000 0.563 617 G N 0.985 109.997 108.800 0.354 0.000 2.563 617 G HA2 0.308 4.239 3.960 -0.049 0.000 0.283 617 G HA3 0.308 4.239 3.960 -0.049 0.000 0.283 617 G C -0.706 174.331 174.900 0.228 0.000 1.309 617 G CA -0.778 44.469 45.100 0.245 0.000 1.022 617 G HN 0.382 nan 8.290 nan 0.000 0.501 618 S N 0.313 116.113 115.700 0.167 0.000 2.523 618 S HA 0.182 4.623 4.470 -0.049 0.000 0.275 618 S C 0.266 174.955 174.600 0.149 0.000 1.281 618 S CA -0.310 57.966 58.200 0.126 0.000 1.050 618 S CB 0.813 64.068 63.200 0.091 0.000 0.937 618 S HN 0.515 nan 8.310 nan 0.000 0.492 619 E N 1.842 122.105 120.200 0.105 0.000 2.481 619 E HA -0.013 4.308 4.350 -0.049 0.000 0.263 619 E C -0.453 176.214 176.600 0.112 0.000 0.992 619 E CA 0.317 56.773 56.400 0.094 0.000 0.938 619 E CB 0.305 30.033 29.700 0.047 0.000 0.933 619 E HN 0.319 nan 8.360 nan 0.000 0.453 620 I N 3.104 123.752 120.570 0.130 0.000 2.355 620 I HA 0.118 4.258 4.170 -0.049 0.000 0.288 620 I C 0.409 176.552 176.117 0.042 0.000 0.999 620 I CA -0.411 60.962 61.300 0.123 0.000 1.163 620 I CB 0.945 39.075 38.000 0.216 0.000 1.316 620 I HN 0.316 nan 8.210 nan 0.000 0.454 621 T N 5.686 120.254 114.554 0.023 0.000 2.907 621 T HA 0.400 4.721 4.350 -0.049 0.000 0.298 621 T C 0.335 175.012 174.700 -0.038 0.000 1.017 621 T CA -0.232 61.841 62.100 -0.045 0.000 1.118 621 T CB 1.383 70.269 68.868 0.030 0.000 0.948 621 T HN 0.264 nan 8.240 nan 0.000 0.531 622 V N 2.948 122.803 119.914 -0.099 0.000 2.398 622 V HA 0.266 4.357 4.120 -0.049 0.000 0.286 622 V C 1.293 177.365 176.094 -0.037 0.000 1.026 622 V CA -0.369 61.901 62.300 -0.050 0.000 0.868 622 V CB 1.492 33.282 31.823 -0.056 0.000 0.982 622 V HN 1.057 nan 8.190 nan 0.000 0.443 623 S N 3.167 118.866 115.700 -0.002 0.000 2.345 623 S HA -0.094 4.347 4.470 -0.049 0.000 0.219 623 S C 0.853 175.473 174.600 0.033 0.000 1.031 623 S CA 1.019 59.230 58.200 0.018 0.000 0.984 623 S CB -0.120 63.091 63.200 0.019 0.000 0.874 623 S HN 0.921 nan 8.310 nan 0.000 0.451 624 D N -0.142 120.269 120.400 0.018 0.000 2.382 624 D HA 0.178 4.789 4.640 -0.049 0.000 0.240 624 D C -1.031 175.298 176.300 0.049 0.000 1.146 624 D CA 0.150 54.165 54.000 0.025 0.000 0.897 624 D CB 0.269 41.057 40.800 -0.019 0.000 1.197 624 D HN 0.228 nan 8.370 nan 0.000 0.432 625 F N 3.954 123.860 119.950 -0.074 0.000 2.532 625 F HA 0.369 4.866 4.527 -0.050 0.000 0.365 625 F C -1.865 173.868 175.800 -0.112 0.000 1.112 625 F CA -1.847 56.103 58.000 -0.084 0.000 1.082 625 F CB 2.038 41.007 39.000 -0.053 0.000 1.319 625 F HN 0.256 nan 8.300 nan 0.000 0.457 626 P HA 0.132 nan 4.420 nan 0.000 0.268 626 P C -0.501 176.494 177.300 -0.508 0.000 1.329 626 P CA 0.302 63.132 63.100 -0.451 0.000 0.899 626 P CB -0.002 31.353 31.700 -0.574 0.000 1.378 627 F N 0.405 120.233 119.950 -0.203 0.000 2.403 627 F HA 0.585 5.084 4.527 -0.047 0.000 0.326 627 F C 0.904 176.977 175.800 0.455 0.000 1.081 627 F CA -0.496 57.557 58.000 0.088 0.000 1.041 627 F CB 1.072 40.050 39.000 -0.036 0.000 1.234 627 F HN -0.244 nan 8.300 nan 0.000 0.503 628 Q N 1.556 121.758 119.800 0.670 0.000 2.289 628 Q HA 0.367 4.678 4.340 -0.049 0.000 0.270 628 Q C -1.025 175.204 176.000 0.382 0.000 1.038 628 Q CA -0.926 55.182 55.803 0.509 0.000 0.812 628 Q CB 1.728 30.651 28.738 0.308 0.000 1.300 628 Q HN 0.654 nan 8.270 nan 0.000 0.427 629 R N 0.882 121.507 120.500 0.207 0.000 2.640 629 R HA 0.183 4.493 4.340 -0.049 0.000 0.270 629 R C 0.960 177.293 176.300 0.056 0.000 1.024 629 R CA 1.557 57.648 56.100 -0.014 0.000 1.085 629 R CB 0.228 30.449 30.300 -0.132 0.000 0.963 629 R HN 1.024 nan 8.270 nan 0.000 0.426 630 G N 1.629 110.452 108.800 0.037 0.000 2.234 630 G HA2 -0.351 3.580 3.960 -0.049 0.000 0.260 630 G HA3 -0.351 3.580 3.960 -0.049 0.000 0.260 630 G C 0.103 175.043 174.900 0.067 0.000 0.987 630 G CA 0.526 45.652 45.100 0.042 0.000 0.625 630 G HN 0.540 nan 8.290 nan 0.000 0.532 631 K N 1.415 121.887 120.400 0.121 0.000 2.274 631 K HA 0.577 4.868 4.320 -0.049 0.000 0.262 631 K C -2.623 174.069 176.600 0.153 0.000 0.961 631 K CA -2.327 54.039 56.287 0.132 0.000 0.833 631 K CB 1.911 34.511 32.500 0.167 0.000 1.102 631 K HN -0.014 nan 8.250 nan 0.000 0.436 632 P HA 0.029 nan 4.420 nan 0.000 0.269 632 P C -1.076 176.283 177.300 0.098 0.000 1.209 632 P CA 0.005 63.091 63.100 -0.023 0.000 0.776 632 P CB 0.187 31.852 31.700 -0.058 0.000 0.876 633 F N -1.214 118.800 119.950 0.106 0.000 2.593 633 F HA 0.759 5.257 4.527 -0.048 0.000 0.320 633 F C -0.639 175.226 175.800 0.107 0.000 1.060 633 F CA -1.009 57.084 58.000 0.155 0.000 0.940 633 F CB 0.890 40.108 39.000 0.364 0.000 1.268 633 F HN -0.005 nan 8.300 nan 0.000 0.475 634 T N 4.170 118.938 114.554 0.356 0.000 2.833 634 T HA 0.506 4.827 4.350 -0.049 0.000 0.297 634 T C -1.251 173.643 174.700 0.323 0.000 1.015 634 T CA -0.289 61.962 62.100 0.253 0.000 0.963 634 T CB 0.962 69.902 68.868 0.120 0.000 0.955 634 T HN 0.723 nan 8.240 nan 0.000 0.449 635 L N 4.236 125.688 121.223 0.382 0.000 2.272 635 L HA 0.554 4.865 4.340 -0.049 0.000 0.289 635 L C -0.500 176.432 176.870 0.104 0.000 1.032 635 L CA -0.012 54.970 54.840 0.236 0.000 0.810 635 L CB 1.179 43.407 42.059 0.282 0.000 1.205 635 L HN 0.572 nan 8.230 nan 0.000 0.422 636 Q N 5.276 125.095 119.800 0.032 0.000 2.353 636 Q HA 0.634 4.945 4.340 -0.049 0.000 0.268 636 Q C -1.330 174.658 176.000 -0.020 0.000 1.045 636 Q CA -0.490 55.327 55.803 0.022 0.000 0.811 636 Q CB 2.811 31.574 28.738 0.041 0.000 1.305 636 Q HN 0.634 nan 8.270 nan 0.000 0.447 637 I N 3.116 123.687 120.570 0.002 0.000 2.410 637 I HA 0.289 4.430 4.170 -0.049 0.000 0.286 637 I C -1.201 174.987 176.117 0.120 0.000 1.009 637 I CA -0.890 60.420 61.300 0.018 0.000 1.111 637 I CB 1.386 39.343 38.000 -0.072 0.000 1.262 637 I HN 0.319 nan 8.210 nan 0.000 0.443 638 L N 6.376 127.697 121.223 0.164 0.000 2.296 638 L HA 0.479 4.790 4.340 -0.049 0.000 0.286 638 L C 0.021 177.061 176.870 0.284 0.000 1.023 638 L CA 0.267 55.215 54.840 0.181 0.000 0.812 638 L CB 1.604 43.733 42.059 0.117 0.000 1.223 638 L HN 0.489 nan 8.230 nan 0.000 0.421 639 T N 5.748 120.473 114.554 0.284 0.000 2.737 639 T HA 0.424 4.745 4.350 -0.049 0.000 0.296 639 T C 0.470 175.274 174.700 0.174 0.000 0.922 639 T CA -0.210 62.067 62.100 0.295 0.000 1.079 639 T CB 0.184 69.205 68.868 0.256 0.000 0.892 639 T HN 0.595 nan 8.240 nan 0.000 0.514 640 R N 1.662 122.230 120.500 0.114 0.000 2.748 640 R HA 0.400 4.711 4.340 -0.049 0.000 0.220 640 R C 1.348 177.674 176.300 0.043 0.000 1.404 640 R CA -0.965 55.153 56.100 0.030 0.000 1.039 640 R CB 0.493 30.763 30.300 -0.050 0.000 1.904 640 R HN 0.394 nan 8.270 nan 0.000 0.529 641 E N 0.241 120.432 120.200 -0.016 0.000 2.112 641 E HA -0.056 4.265 4.350 -0.049 0.000 0.190 641 E C 1.089 177.680 176.600 -0.015 0.000 0.979 641 E CA 1.458 57.871 56.400 0.022 0.000 0.814 641 E CB 0.221 29.919 29.700 -0.002 0.000 0.762 641 E HN 0.602 nan 8.360 nan 0.000 0.460 642 A N 0.987 123.634 122.820 -0.288 0.000 2.551 642 A HA 0.107 4.397 4.320 -0.049 0.000 0.252 642 A C -0.088 176.823 177.584 -1.123 0.000 1.199 642 A CA 0.101 51.850 52.037 -0.480 0.000 0.972 642 A CB 0.427 19.285 19.000 -0.238 0.000 1.153 642 A HN 0.215 nan 8.150 nan 0.000 0.559 643 D N -1.945 117.670 120.400 -1.308 0.000 2.639 643 D HA 0.457 5.068 4.640 -0.049 0.000 0.271 643 D C -1.206 174.681 176.300 -0.688 0.000 1.254 643 D CA -0.642 52.706 54.000 -1.087 0.000 0.810 643 D CB 0.171 40.722 40.800 -0.415 0.000 1.351 643 D HN -0.139 nan 8.370 nan 0.000 0.427 644 F N 0.218 120.163 119.950 -0.007 0.000 2.404 644 F HA 0.385 4.884 4.527 -0.047 0.000 0.339 644 F C 1.010 176.858 175.800 0.079 0.000 1.105 644 F CA -0.505 57.591 58.000 0.159 0.000 1.087 644 F CB 1.536 40.694 39.000 0.265 0.000 1.143 644 F HN 0.201 nan 8.300 nan 0.000 0.491 645 Q N 2.463 122.411 119.800 0.247 0.000 2.271 645 Q HA 0.597 4.908 4.340 -0.049 0.000 0.258 645 Q C -1.596 174.464 176.000 0.101 0.000 0.936 645 Q CA -0.639 55.245 55.803 0.136 0.000 0.909 645 Q CB 1.700 30.486 28.738 0.079 0.000 1.253 645 Q HN 0.558 nan 8.270 nan 0.000 0.440 646 V N 5.430 125.369 119.914 0.041 0.000 2.398 646 V HA 0.449 4.540 4.120 -0.049 0.000 0.286 646 V C -0.665 175.394 176.094 -0.058 0.000 1.026 646 V CA -0.652 61.608 62.300 -0.067 0.000 0.868 646 V CB 1.288 33.007 31.823 -0.174 0.000 0.982 646 V HN 0.660 nan 8.190 nan 0.000 0.443 647 L N 5.304 126.487 121.223 -0.066 0.000 2.370 647 L HA 0.743 5.054 4.340 -0.049 0.000 0.266 647 L C -0.452 176.384 176.870 -0.057 0.000 1.002 647 L CA -0.522 54.289 54.840 -0.048 0.000 0.818 647 L CB 2.207 44.258 42.059 -0.013 0.000 1.325 647 L HN 0.358 nan 8.230 nan 0.000 0.418 648 V N 1.005 120.872 119.914 -0.077 0.000 2.487 648 V HA 0.387 4.478 4.120 -0.049 0.000 0.298 648 V C -0.760 175.307 176.094 -0.044 0.000 1.028 648 V CA -0.734 61.518 62.300 -0.079 0.000 0.860 648 V CB 1.587 33.230 31.823 -0.300 0.000 0.991 648 V HN 0.828 nan 8.190 nan 0.000 0.427 649 D N 3.527 123.947 120.400 0.032 0.000 2.689 649 D HA -0.209 4.402 4.640 -0.049 0.000 0.237 649 D C 0.815 177.123 176.300 0.014 0.000 1.148 649 D CA 1.166 55.188 54.000 0.037 0.000 0.656 649 D CB -0.819 39.998 40.800 0.028 0.000 1.050 649 D HN 0.938 nan 8.370 nan 0.000 0.426 650 K N -2.603 117.807 120.400 0.016 0.000 3.274 650 K HA -0.299 3.992 4.320 -0.049 0.000 0.300 650 K C 0.219 176.818 176.600 -0.002 0.000 1.230 650 K CA 1.436 57.729 56.287 0.010 0.000 0.884 650 K CB -0.738 31.771 32.500 0.015 0.000 1.242 650 K HN 0.397 nan 8.250 nan 0.000 0.467 651 Q N 0.101 119.891 119.800 -0.017 0.000 2.333 651 Q HA 0.363 4.674 4.340 -0.049 0.000 0.267 651 Q C -2.741 173.240 176.000 -0.033 0.000 1.012 651 Q CA -2.624 53.165 55.803 -0.024 0.000 0.824 651 Q CB 1.494 30.211 28.738 -0.035 0.000 1.290 651 Q HN -0.210 nan 8.270 nan 0.000 0.449 652 P HA -0.053 nan 4.420 nan 0.000 0.265 652 P C -0.657 176.625 177.300 -0.030 0.000 1.193 652 P CA 0.063 63.152 63.100 -0.018 0.000 0.765 652 P CB 0.758 32.455 31.700 -0.005 0.000 0.823 653 L N 2.771 123.975 121.223 -0.031 0.000 2.541 653 L HA 0.417 4.728 4.340 -0.049 0.000 0.187 653 L C 0.616 177.491 176.870 0.008 0.000 1.098 653 L CA 1.649 56.470 54.840 -0.032 0.000 0.846 653 L CB -0.003 42.025 42.059 -0.050 0.000 1.151 653 L HN 0.433 nan 8.230 nan 0.000 0.492 654 T N -1.069 113.502 114.554 0.029 0.000 2.665 654 T HA 0.539 4.860 4.350 -0.049 0.000 0.303 654 T C -2.209 172.545 174.700 0.090 0.000 1.334 654 T CA -0.557 61.583 62.100 0.067 0.000 1.011 654 T CB 1.086 70.015 68.868 0.103 0.000 1.573 654 T HN 0.400 nan 8.240 nan 0.000 0.492 655 Q N 1.319 121.200 119.800 0.134 0.000 2.456 655 Q HA 0.662 4.973 4.340 -0.049 0.000 0.284 655 Q C -2.023 174.147 176.000 0.284 0.000 1.061 655 Q CA -0.866 55.037 55.803 0.165 0.000 0.799 655 Q CB 2.168 30.954 28.738 0.081 0.000 1.445 655 Q HN 0.627 nan 8.270 nan 0.000 0.411 656 F N 1.720 121.740 119.950 0.117 0.000 2.915 656 F HA 0.236 4.735 4.527 -0.048 0.000 0.350 656 F C -0.919 174.944 175.800 0.106 0.000 1.248 656 F CA -0.443 57.653 58.000 0.160 0.000 1.084 656 F CB 1.610 40.772 39.000 0.270 0.000 1.391 656 F HN 0.392 nan 8.300 nan 0.000 0.548 657 Q N 3.987 123.563 119.800 -0.373 0.000 2.349 657 Q HA -0.003 4.308 4.340 -0.049 0.000 0.287 657 Q C -0.843 174.976 176.000 -0.302 0.000 1.044 657 Q CA 0.400 55.976 55.803 -0.378 0.000 0.918 657 Q CB 0.166 28.718 28.738 -0.309 0.000 1.242 657 Q HN 0.456 nan 8.270 nan 0.000 0.405 658 Y N 2.057 122.238 120.300 -0.197 0.000 2.650 658 Y HA -0.046 4.475 4.550 -0.049 0.000 0.331 658 Y C 1.355 177.205 175.900 -0.083 0.000 1.165 658 Y CA 0.112 58.140 58.100 -0.121 0.000 1.473 658 Y CB 0.021 38.391 38.460 -0.150 0.000 1.224 658 Y HN 0.502 nan 8.280 nan 0.000 0.533 659 R N 1.762 122.358 120.500 0.161 0.000 2.064 659 R HA 0.215 4.526 4.340 -0.049 0.000 0.221 659 R C -0.016 176.342 176.300 0.097 0.000 1.136 659 R CA 0.437 56.593 56.100 0.095 0.000 0.980 659 R CB -0.144 30.231 30.300 0.125 0.000 0.876 659 R HN 0.546 nan 8.270 nan 0.000 0.437 660 L N 1.971 123.266 121.223 0.119 0.000 2.290 660 L HA 0.219 4.530 4.340 -0.049 0.000 0.284 660 L C 0.733 177.654 176.870 0.085 0.000 1.078 660 L CA -0.222 54.670 54.840 0.086 0.000 0.815 660 L CB 1.174 43.237 42.059 0.005 0.000 1.162 660 L HN 0.044 nan 8.230 nan 0.000 0.435 661 K N 1.857 122.306 120.400 0.083 0.000 2.353 661 K HA 0.131 4.421 4.320 -0.049 0.000 0.195 661 K C -0.042 176.549 176.600 -0.015 0.000 1.031 661 K CA 0.232 56.527 56.287 0.013 0.000 1.079 661 K CB 0.541 33.064 32.500 0.038 0.000 0.857 661 K HN 0.577 nan 8.250 nan 0.000 0.535 662 E N 2.138 122.376 120.200 0.064 0.000 1.964 662 E HA 0.134 4.455 4.350 -0.049 0.000 0.264 662 E C 0.788 177.343 176.600 -0.074 0.000 1.120 662 E CA -0.155 56.226 56.400 -0.032 0.000 1.061 662 E CB 0.083 29.722 29.700 -0.101 0.000 1.190 662 E HN 0.065 nan 8.360 nan 0.000 0.459 663 L N 1.682 122.845 121.223 -0.100 0.000 2.083 663 L HA -0.210 4.101 4.340 -0.049 0.000 0.209 663 L C 2.173 178.999 176.870 -0.073 0.000 1.083 663 L CA 1.142 55.922 54.840 -0.100 0.000 0.752 663 L CB -0.497 41.463 42.059 -0.165 0.000 0.899 663 L HN 0.475 nan 8.230 nan 0.000 0.433 664 D N -0.733 119.609 120.400 -0.097 0.000 2.351 664 D HA -0.211 4.400 4.640 -0.049 0.000 0.216 664 D C 1.577 177.783 176.300 -0.157 0.000 0.968 664 D CA 0.803 54.742 54.000 -0.102 0.000 0.899 664 D CB -0.122 40.624 40.800 -0.090 0.000 0.907 664 D HN 0.386 nan 8.370 nan 0.000 0.514 665 Q N 0.083 119.730 119.800 -0.256 0.000 2.319 665 Q HA 0.255 4.566 4.340 -0.049 0.000 0.202 665 Q C 0.677 176.479 176.000 -0.330 0.000 0.896 665 Q CA -0.135 55.406 55.803 -0.436 0.000 0.942 665 Q CB 0.861 29.075 28.738 -0.874 0.000 1.083 665 Q HN 0.460 nan 8.270 nan 0.000 0.510 666 I N 2.137 122.665 120.570 -0.070 0.000 2.278 666 I HA 0.018 4.158 4.170 -0.049 0.000 0.300 666 I C 1.052 177.174 176.117 0.009 0.000 1.174 666 I CA 0.004 61.388 61.300 0.140 0.000 1.347 666 I CB 0.333 38.454 38.000 0.203 0.000 1.473 666 I HN -0.317 nan 8.210 nan 0.000 0.595 667 K N 4.399 124.782 120.400 -0.030 0.000 2.393 667 K HA 0.177 4.468 4.320 -0.049 0.000 0.193 667 K C -0.593 175.650 176.600 -0.594 0.000 1.026 667 K CA 0.426 56.530 56.287 -0.304 0.000 1.064 667 K CB 0.251 32.539 32.500 -0.353 0.000 0.833 667 K HN 0.363 nan 8.250 nan 0.000 0.521 668 Y N -0.792 119.540 120.300 0.055 0.000 2.504 668 Y HA 0.312 4.833 4.550 -0.048 0.000 0.344 668 Y C -0.290 175.668 175.900 0.096 0.000 1.023 668 Y CA -1.193 56.945 58.100 0.063 0.000 1.020 668 Y CB 1.861 40.368 38.460 0.078 0.000 1.282 668 Y HN -0.421 nan 8.280 nan 0.000 0.454 669 V N 2.674 122.740 119.914 0.252 0.000 2.435 669 V HA 0.363 4.454 4.120 -0.049 0.000 0.290 669 V C -0.731 175.579 176.094 0.360 0.000 1.030 669 V CA -0.683 61.762 62.300 0.242 0.000 0.881 669 V CB 1.371 33.283 31.823 0.148 0.000 0.983 669 V HN 0.860 nan 8.190 nan 0.000 0.445 670 H N 5.294 124.525 119.070 0.268 0.000 2.823 670 H HA 0.603 5.129 4.556 -0.050 0.000 0.332 670 H C -0.987 174.575 175.328 0.391 0.000 0.980 670 H CA -0.760 55.501 56.048 0.355 0.000 1.286 670 H CB 1.610 31.610 29.762 0.398 0.000 1.541 670 H HN 0.700 nan 8.280 nan 0.000 0.521 671 M N 7.079 126.946 119.600 0.445 0.000 2.294 671 M HA 0.422 4.873 4.480 -0.049 0.000 0.335 671 M C -1.786 174.701 176.300 0.312 0.000 1.079 671 M CA -0.656 54.789 55.300 0.241 0.000 0.982 671 M CB 0.879 33.632 32.600 0.254 0.000 1.651 671 M HN 0.552 nan 8.290 nan 0.000 0.437 672 F N 2.080 122.048 119.950 0.030 0.000 2.745 672 F HA 0.984 5.481 4.527 -0.050 0.000 0.316 672 F C -0.198 175.580 175.800 -0.038 0.000 1.155 672 F CA -0.067 57.875 58.000 -0.096 0.000 0.937 672 F CB 0.523 39.382 39.000 -0.234 0.000 1.361 672 F HN 0.915 nan 8.300 nan 0.000 0.472 673 G N 0.219 109.005 108.800 -0.022 0.000 2.416 673 G HA2 -0.065 3.866 3.960 -0.049 0.000 0.203 673 G HA3 -0.065 3.866 3.960 -0.049 0.000 0.203 673 G C -1.432 173.022 174.900 -0.743 0.000 1.227 673 G CA -0.506 44.264 45.100 -0.549 0.000 1.041 673 G HN 1.206 nan 8.290 nan 0.000 0.546 674 H N 0.619 119.221 119.070 -0.779 0.000 2.588 674 H HA 0.450 4.978 4.556 -0.048 0.000 0.223 674 H C 0.287 175.390 175.328 -0.376 0.000 1.804 674 H CA -0.032 55.536 56.048 -0.800 0.000 1.269 674 H CB 0.074 29.519 29.762 -0.529 0.000 1.670 674 H HN 0.676 nan 8.280 nan 0.000 0.539 675 V N -0.478 119.312 119.914 -0.206 0.000 2.789 675 V HA 0.694 4.785 4.120 -0.049 0.000 0.311 675 V C 0.040 176.204 176.094 0.116 0.000 1.073 675 V CA -1.067 61.204 62.300 -0.048 0.000 0.921 675 V CB 1.564 33.304 31.823 -0.139 0.000 1.009 675 V HN 0.222 nan 8.190 nan 0.000 0.426 676 V N 0.750 120.711 119.914 0.077 0.000 3.155 676 V HA 0.697 4.788 4.120 -0.049 0.000 0.313 676 V C -0.015 176.063 176.094 -0.026 0.000 1.162 676 V CA -0.963 61.390 62.300 0.088 0.000 1.048 676 V CB 1.275 33.165 31.823 0.112 0.000 1.092 676 V HN 1.096 nan 8.190 nan 0.000 0.447 677 Q N 0.167 119.950 119.800 -0.028 0.000 2.452 677 Q HA -0.152 4.158 4.340 -0.049 0.000 0.318 677 Q C 0.258 176.202 176.000 -0.092 0.000 1.386 677 Q CA 0.858 56.626 55.803 -0.058 0.000 0.872 677 Q CB -1.684 27.017 28.738 -0.062 0.000 1.151 677 Q HN 1.229 nan 8.270 nan 0.000 0.417 678 T N -2.494 112.008 114.554 -0.086 0.000 2.922 678 T HA 0.633 4.954 4.350 -0.049 0.000 0.285 678 T C -0.426 174.280 174.700 0.009 0.000 1.005 678 T CA -0.606 61.441 62.100 -0.087 0.000 1.061 678 T CB 2.098 70.899 68.868 -0.111 0.000 1.007 678 T HN 0.413 nan 8.240 nan 0.000 0.502 679 H N 0.069 119.083 119.070 -0.094 0.000 3.085 679 H HA 0.598 5.124 4.556 -0.050 0.000 0.356 679 H C -2.069 173.256 175.328 -0.005 0.000 1.178 679 H CA -0.810 55.209 56.048 -0.049 0.000 1.214 679 H CB 1.100 30.834 29.762 -0.047 0.000 1.881 679 H HN 0.654 nan 8.280 nan 0.000 0.538 680 L N 3.834 124.736 121.223 -0.534 0.000 2.410 680 L HA 0.525 4.836 4.340 -0.049 0.000 0.270 680 L C -0.697 175.964 176.870 -0.349 0.000 0.983 680 L CA -0.473 54.205 54.840 -0.271 0.000 0.822 680 L CB 1.977 43.982 42.059 -0.090 0.000 1.285 680 L HN 0.787 nan 8.230 nan 0.000 0.409 681 E N 1.610 121.757 120.200 -0.087 0.000 2.430 681 E HA 0.605 4.926 4.350 -0.049 0.000 0.279 681 E C -1.775 174.921 176.600 0.160 0.000 1.003 681 E CA -0.875 55.547 56.400 0.037 0.000 0.801 681 E CB 2.498 32.240 29.700 0.069 0.000 1.313 681 E HN 0.633 nan 8.360 nan 0.000 0.459 682 H N -0.469 118.609 119.070 0.013 0.000 2.961 682 H HA 0.478 5.004 4.556 -0.049 0.000 0.371 682 H C -1.444 173.902 175.328 0.031 0.000 1.190 682 H CA -0.717 55.347 56.048 0.027 0.000 1.138 682 H CB 2.030 31.807 29.762 0.025 0.000 1.816 682 H HN 0.809 nan 8.280 nan 0.000 0.551 683 Q N 1.517 121.246 119.800 -0.119 0.000 2.456 683 Q HA 0.647 4.958 4.340 -0.049 0.000 0.284 683 Q C -1.682 174.295 176.000 -0.037 0.000 1.061 683 Q CA -1.058 54.645 55.803 -0.168 0.000 0.799 683 Q CB 2.676 31.367 28.738 -0.078 0.000 1.445 683 Q HN 0.386 nan 8.270 nan 0.000 0.411 684 V N 0.000 119.892 119.914 -0.037 0.000 2.409 684 V HA 0.000 4.091 4.120 -0.049 0.000 0.244 684 V CA 0.000 62.308 62.300 0.013 0.000 1.235 684 V CB 0.000 31.837 31.823 0.024 0.000 1.184 684 V HN 0.000 nan 8.190 nan 0.000 0.556