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 3cf0_1_H DATA FIRST_RESID 463 DATA SEQUENCE ALRETVVEVP QVTWEDIGGL EDVKRELQEL VQYPVEHPDK FLKFGMTPSK DATA SEQUENCE GVLFYGPPGC GKTLLAKAIA NECQANFISI KGPELLTMWF GESEANVREI DATA SEQUENCE FDKARQAAPC VLFFDELDSI AKARGGNIGD GGGAADRVIN QILTEMDGMS DATA SEQUENCE TKKNVFIIGA TNRPDIIDPA ILRPGRLDQL IYIPLPDEKS RVAILKANLR DATA SEQUENCE KSPVAKDVDL EFLAKMTNGF SGADLTEICQ RACKLAIRES IESEIXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXVPEIR RDHFEEAMRF ARRSVSDNDI RKYEMFAQTL DATA SEQUENCE Q 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 463 A HA 0.000 nan 4.320 nan 0.000 0.244 463 A C 0.000 177.607 177.584 0.038 0.000 1.274 463 A CA 0.000 52.056 52.037 0.031 0.000 0.836 463 A CB 0.000 19.017 19.000 0.029 0.000 0.831 464 L N 1.662 122.909 121.223 0.041 0.000 2.559 464 L HA 0.195 4.536 4.340 0.002 0.000 0.274 464 L C 1.128 178.020 176.870 0.036 0.000 1.205 464 L CA 0.427 55.294 54.840 0.046 0.000 0.907 464 L CB 0.167 42.255 42.059 0.049 0.000 1.153 464 L HN 0.543 nan 8.230 nan 0.000 0.490 465 R N 2.912 123.434 120.500 0.037 0.000 2.924 465 R HA -0.045 4.296 4.340 0.002 0.000 0.272 465 R C -0.293 176.019 176.300 0.021 0.000 1.012 465 R CA -0.365 55.752 56.100 0.029 0.000 1.171 465 R CB 0.431 30.749 30.300 0.031 0.000 1.086 465 R HN 0.701 nan 8.270 nan 0.000 0.489 466 E N 0.696 120.905 120.200 0.015 0.000 2.229 466 E HA 0.092 4.443 4.350 0.002 0.000 0.283 466 E C -1.132 175.469 176.600 0.001 0.000 1.030 466 E CA 0.017 56.423 56.400 0.009 0.000 0.836 466 E CB 1.200 30.905 29.700 0.009 0.000 1.068 466 E HN 0.442 nan 8.360 nan 0.000 0.401 467 T N 4.170 118.720 114.554 -0.007 0.000 2.769 467 T HA 0.197 4.548 4.350 0.002 0.000 0.293 467 T C -0.409 174.275 174.700 -0.026 0.000 0.931 467 T CA -0.282 61.802 62.100 -0.027 0.000 1.139 467 T CB 0.164 69.009 68.868 -0.038 0.000 0.881 467 T HN 0.204 nan 8.240 nan 0.000 0.532 468 V N 6.042 125.939 119.914 -0.028 0.000 2.311 468 V HA 0.237 4.359 4.120 0.002 0.000 0.275 468 V C 0.412 176.499 176.094 -0.011 0.000 1.022 468 V CA -0.738 61.557 62.300 -0.009 0.000 0.830 468 V CB 1.186 33.015 31.823 0.010 0.000 1.012 468 V HN 0.693 nan 8.190 nan 0.000 0.452 469 V N 5.628 125.536 119.914 -0.009 0.000 2.881 469 V HA 0.532 4.653 4.120 0.002 0.000 0.303 469 V C 0.199 176.314 176.094 0.036 0.000 1.070 469 V CA -0.247 62.055 62.300 0.003 0.000 1.074 469 V CB 1.146 32.967 31.823 -0.004 0.000 1.012 469 V HN 1.067 nan 8.190 nan 0.000 0.482 470 E N 1.490 121.731 120.200 0.069 0.000 2.416 470 E HA 0.589 4.940 4.350 0.002 0.000 0.280 470 E C -2.090 174.554 176.600 0.072 0.000 1.055 470 E CA -0.982 55.461 56.400 0.071 0.000 0.825 470 E CB 2.053 31.811 29.700 0.096 0.000 1.312 470 E HN 0.235 nan 8.360 nan 0.000 0.452 471 V N 0.901 120.828 119.914 0.022 0.000 2.370 471 V HA 0.361 4.482 4.120 0.002 0.000 0.283 471 V C -2.286 173.765 176.094 -0.071 0.000 1.023 471 V CA -1.919 60.375 62.300 -0.010 0.000 0.857 471 V CB 0.738 32.548 31.823 -0.022 0.000 0.985 471 V HN 0.583 nan 8.190 nan 0.000 0.443 472 P HA 0.062 nan 4.420 nan 0.000 0.265 472 P C 0.859 178.030 177.300 -0.216 0.000 1.222 472 P CA -0.079 62.851 63.100 -0.283 0.000 0.767 472 P CB 0.582 32.043 31.700 -0.399 0.000 0.801 473 Q N 3.174 122.855 119.800 -0.197 0.000 2.224 473 Q HA -0.050 4.291 4.340 0.002 0.000 0.203 473 Q C 0.439 176.339 176.000 -0.167 0.000 0.970 473 Q CA 1.167 56.880 55.803 -0.149 0.000 0.865 473 Q CB -0.446 28.221 28.738 -0.119 0.000 0.922 473 Q HN 0.350 nan 8.270 nan 0.000 0.445 474 V N 2.152 121.931 119.914 -0.225 0.000 2.532 474 V HA 0.507 4.628 4.120 0.002 0.000 0.295 474 V C -0.212 175.710 176.094 -0.286 0.000 1.041 474 V CA 0.266 62.433 62.300 -0.222 0.000 0.926 474 V CB 1.743 33.431 31.823 -0.224 0.000 0.992 474 V HN 0.606 nan 8.190 nan 0.000 0.457 475 T N 1.664 116.072 114.554 -0.244 0.000 2.888 475 T HA 0.384 4.735 4.350 0.002 0.000 0.288 475 T C 0.486 175.049 174.700 -0.228 0.000 1.063 475 T CA -0.353 61.553 62.100 -0.324 0.000 1.010 475 T CB 1.130 69.893 68.868 -0.174 0.000 1.214 475 T HN 0.671 nan 8.240 nan 0.000 0.533 476 W N 0.517 121.790 121.300 -0.045 0.000 2.331 476 W HA -0.022 4.639 4.660 0.002 0.000 0.291 476 W C 2.262 178.757 176.519 -0.040 0.000 1.214 476 W CA 0.896 58.216 57.345 -0.042 0.000 1.228 476 W CB -0.460 28.983 29.460 -0.029 0.000 1.135 476 W HN 0.816 nan 8.180 nan 0.000 0.537 477 E N 0.187 120.495 120.200 0.180 0.000 2.160 477 E HA -0.191 4.160 4.350 0.002 0.000 0.195 477 E C 1.290 177.921 176.600 0.052 0.000 0.991 477 E CA 1.358 57.816 56.400 0.095 0.000 0.810 477 E CB -0.358 29.376 29.700 0.057 0.000 0.742 477 E HN 0.432 nan 8.360 nan 0.000 0.466 478 D N 0.300 120.715 120.400 0.024 0.000 2.349 478 D HA 0.011 4.652 4.640 0.002 0.000 0.224 478 D C 0.403 176.707 176.300 0.006 0.000 1.029 478 D CA 0.542 54.541 54.000 -0.002 0.000 0.879 478 D CB 0.407 41.183 40.800 -0.040 0.000 0.906 478 D HN 0.197 nan 8.370 nan 0.000 0.528 479 I N 1.510 122.104 120.570 0.040 0.000 2.307 479 I HA 0.206 4.377 4.170 0.002 0.000 0.289 479 I C 0.811 176.949 176.117 0.035 0.000 1.021 479 I CA -0.650 60.675 61.300 0.041 0.000 1.224 479 I CB 1.802 39.861 38.000 0.098 0.000 1.376 479 I HN -0.231 nan 8.210 nan 0.000 0.470 480 G N 4.354 113.158 108.800 0.007 0.000 2.358 480 G HA2 0.492 4.453 3.960 0.002 0.000 0.273 480 G HA3 0.492 4.453 3.960 0.002 0.000 0.273 480 G C 0.483 175.370 174.900 -0.021 0.000 1.215 480 G CA 0.521 45.618 45.100 -0.005 0.000 0.910 480 G HN 1.010 nan 8.290 nan 0.000 0.467 481 G N 1.367 110.152 108.800 -0.026 0.000 2.598 481 G HA2 -0.014 3.947 3.960 0.002 0.000 0.244 481 G HA3 -0.014 3.947 3.960 0.002 0.000 0.244 481 G C 0.535 175.401 174.900 -0.058 0.000 1.302 481 G CA -0.215 44.858 45.100 -0.045 0.000 0.903 481 G HN 1.816 nan 8.290 nan 0.000 0.575 482 L N -1.474 119.702 121.223 -0.078 0.000 3.717 482 L HA -0.198 4.143 4.340 0.002 0.000 0.411 482 L C 1.831 178.639 176.870 -0.102 0.000 1.233 482 L CA 1.123 55.905 54.840 -0.096 0.000 0.917 482 L CB -1.157 40.840 42.059 -0.103 0.000 1.902 482 L HN 0.697 nan 8.230 nan 0.000 0.894 483 E N 0.884 121.025 120.200 -0.098 0.000 2.051 483 E HA -0.182 4.169 4.350 0.002 0.000 0.192 483 E C 1.728 178.247 176.600 -0.134 0.000 0.991 483 E CA 1.710 58.035 56.400 -0.125 0.000 0.799 483 E CB -0.190 29.451 29.700 -0.098 0.000 0.748 483 E HN 0.789 nan 8.360 nan 0.000 0.449 484 D N 1.099 121.442 120.400 -0.095 0.000 2.126 484 D HA -0.183 4.458 4.640 0.002 0.000 0.190 484 D C 2.099 178.352 176.300 -0.079 0.000 1.001 484 D CA 2.389 56.343 54.000 -0.077 0.000 0.841 484 D CB -0.910 39.859 40.800 -0.050 0.000 0.949 484 D HN 0.298 nan 8.370 nan 0.000 0.446 485 V N -0.657 119.212 119.914 -0.075 0.000 2.358 485 V HA -0.172 3.949 4.120 0.002 0.000 0.246 485 V C 2.428 178.480 176.094 -0.069 0.000 1.047 485 V CA 1.462 63.737 62.300 -0.042 0.000 1.035 485 V CB -0.898 30.899 31.823 -0.043 0.000 0.658 485 V HN -0.036 nan 8.190 nan 0.000 0.452 486 K N 0.513 120.811 120.400 -0.170 0.000 2.044 486 K HA -0.252 4.070 4.320 0.002 0.000 0.210 486 K C 2.496 178.856 176.600 -0.400 0.000 1.049 486 K CA 2.428 58.468 56.287 -0.411 0.000 0.927 486 K CB -0.372 31.734 32.500 -0.658 0.000 0.713 486 K HN 0.547 nan 8.250 nan 0.000 0.443 487 R N 1.115 121.446 120.500 -0.282 0.000 2.066 487 R HA -0.145 4.196 4.340 0.002 0.000 0.232 487 R C 2.213 178.406 176.300 -0.179 0.000 1.131 487 R CA 1.409 57.377 56.100 -0.221 0.000 0.955 487 R CB -0.030 30.178 30.300 -0.153 0.000 0.851 487 R HN 0.074 nan 8.270 nan 0.000 0.432 488 E N 0.812 120.945 120.200 -0.112 0.000 2.118 488 E HA -0.201 4.150 4.350 0.002 0.000 0.195 488 E C 2.011 178.587 176.600 -0.039 0.000 0.992 488 E CA 1.178 57.539 56.400 -0.065 0.000 0.804 488 E CB -0.123 29.580 29.700 0.005 0.000 0.741 488 E HN 0.423 nan 8.360 nan 0.000 0.458 489 L N 0.362 121.595 121.223 0.016 0.000 2.027 489 L HA -0.225 4.116 4.340 0.002 0.000 0.206 489 L C 2.743 179.621 176.870 0.014 0.000 1.074 489 L CA 1.211 56.117 54.840 0.110 0.000 0.745 489 L CB -0.323 41.901 42.059 0.275 0.000 0.898 489 L HN 0.166 nan 8.230 nan 0.000 0.433 490 Q N -0.104 119.670 119.800 -0.043 0.000 2.045 490 Q HA -0.288 4.053 4.340 0.002 0.000 0.206 490 Q C 1.959 177.742 176.000 -0.362 0.000 0.991 490 Q CA 1.980 57.727 55.803 -0.093 0.000 0.851 490 Q CB -0.223 28.459 28.738 -0.094 0.000 0.911 490 Q HN 0.534 nan 8.270 nan 0.000 0.418 491 E N 0.161 120.002 120.200 -0.598 0.000 2.331 491 E HA -0.160 4.191 4.350 0.002 0.000 0.199 491 E C 1.718 178.137 176.600 -0.302 0.000 1.008 491 E CA 0.601 56.475 56.400 -0.876 0.000 0.843 491 E CB 0.016 29.373 29.700 -0.571 0.000 0.761 491 E HN 0.370 nan 8.360 nan 0.000 0.507 492 L N -0.296 120.822 121.223 -0.176 0.000 2.463 492 L HA -0.001 4.340 4.340 0.002 0.000 0.219 492 L C 2.071 178.779 176.870 -0.270 0.000 1.088 492 L CA 0.207 54.988 54.840 -0.098 0.000 0.849 492 L CB 0.415 42.471 42.059 -0.004 0.000 1.012 492 L HN 0.105 nan 8.230 nan 0.000 0.468 493 V N -5.516 114.221 119.914 -0.296 0.000 2.996 493 V HA 0.095 4.216 4.120 0.002 0.000 0.235 493 V C 2.022 178.036 176.094 -0.135 0.000 1.205 493 V CA -0.206 61.871 62.300 -0.372 0.000 1.225 493 V CB -0.175 31.366 31.823 -0.469 0.000 0.995 493 V HN 0.141 nan 8.190 nan 0.000 0.484 494 Q N 0.375 120.184 119.800 0.015 0.000 1.967 494 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 494 Q C 2.292 178.474 176.000 0.304 0.000 0.985 494 Q CA 2.605 58.523 55.803 0.192 0.000 0.839 494 Q CB -0.722 28.235 28.738 0.366 0.000 0.906 494 Q HN 0.809 nan 8.270 nan 0.000 0.423 495 Y N 1.169 121.529 120.300 0.100 0.000 2.114 495 Y HA -0.205 4.346 4.550 0.002 0.000 0.282 495 Y C -0.156 175.671 175.900 -0.123 0.000 1.165 495 Y CA 0.943 59.183 58.100 0.234 0.000 1.148 495 Y CB -1.618 37.097 38.460 0.425 0.000 0.972 495 Y HN 0.278 nan 8.280 nan 0.000 0.504 496 P HA -0.163 nan 4.420 nan 0.000 0.216 496 P C 1.749 178.803 177.300 -0.409 0.000 1.150 496 P CA 1.467 63.905 63.100 -1.104 0.000 0.837 496 P CB -0.092 31.116 31.700 -0.820 0.000 0.786 497 V N 0.157 119.957 119.914 -0.189 0.000 2.446 497 V HA -0.065 4.056 4.120 0.002 0.000 0.244 497 V C 2.030 178.081 176.094 -0.070 0.000 1.039 497 V CA 1.715 63.955 62.300 -0.101 0.000 1.045 497 V CB -0.733 31.049 31.823 -0.068 0.000 0.681 497 V HN 0.002 nan 8.190 nan 0.000 0.459 498 E N -1.337 118.837 120.200 -0.043 0.000 2.479 498 E HA 0.089 4.440 4.350 0.002 0.000 0.193 498 E C 0.168 176.520 176.600 -0.413 0.000 1.049 498 E CA 0.163 56.466 56.400 -0.163 0.000 0.870 498 E CB 0.176 29.805 29.700 -0.118 0.000 0.944 498 E HN 0.662 nan 8.360 nan 0.000 0.492 499 H N -1.226 117.855 119.070 0.019 0.000 2.901 499 H HA 0.141 4.698 4.556 0.002 0.000 0.227 499 H C -2.077 173.333 175.328 0.135 0.000 1.390 499 H CA -1.312 54.782 56.048 0.077 0.000 1.120 499 H CB 0.791 30.620 29.762 0.111 0.000 2.131 499 H HN 0.089 nan 8.280 nan 0.000 0.549 500 P HA -0.181 nan 4.420 nan 0.000 0.218 500 P C 1.490 178.902 177.300 0.186 0.000 1.146 500 P CA 1.402 64.560 63.100 0.097 0.000 0.813 500 P CB 0.289 32.004 31.700 0.024 0.000 0.778 501 D N 0.463 120.956 120.400 0.156 0.000 2.104 501 D HA -0.207 4.434 4.640 0.002 0.000 0.194 501 D C 1.529 177.927 176.300 0.163 0.000 0.994 501 D CA 1.618 55.696 54.000 0.130 0.000 0.830 501 D CB -0.904 39.948 40.800 0.086 0.000 0.959 501 D HN 0.115 nan 8.370 nan 0.000 0.452 502 K N -0.598 119.957 120.400 0.257 0.000 2.148 502 K HA 0.072 4.393 4.320 0.002 0.000 0.204 502 K C 2.045 178.832 176.600 0.311 0.000 1.050 502 K CA 0.600 57.040 56.287 0.254 0.000 0.942 502 K CB -0.390 32.275 32.500 0.274 0.000 0.724 502 K HN 0.170 nan 8.250 nan 0.000 0.446 503 F N -0.314 119.749 119.950 0.188 0.000 2.206 503 F HA -0.114 4.414 4.527 0.002 0.000 0.298 503 F C 1.542 177.424 175.800 0.138 0.000 1.090 503 F CA 0.354 58.463 58.000 0.181 0.000 1.323 503 F CB 0.001 39.088 39.000 0.144 0.000 1.028 503 F HN -0.084 nan 8.300 nan 0.000 0.492 504 L N 0.248 121.632 121.223 0.268 0.000 2.109 504 L HA -0.135 4.206 4.340 0.002 0.000 0.207 504 L C 2.061 178.972 176.870 0.070 0.000 1.086 504 L CA 1.544 56.471 54.840 0.145 0.000 0.760 504 L CB -1.067 41.056 42.059 0.106 0.000 0.910 504 L HN -0.008 nan 8.230 nan 0.000 0.437 505 K N -0.969 119.442 120.400 0.019 0.000 1.985 505 K HA -0.139 4.182 4.320 0.002 0.000 0.210 505 K C 1.909 178.381 176.600 -0.212 0.000 1.047 505 K CA 1.605 57.800 56.287 -0.153 0.000 0.932 505 K CB -0.305 32.010 32.500 -0.308 0.000 0.716 505 K HN 0.105 nan 8.250 nan 0.000 0.439 506 F N -0.549 119.394 119.950 -0.011 0.000 2.710 506 F HA 0.082 4.611 4.527 0.002 0.000 0.298 506 F C 1.782 177.572 175.800 -0.016 0.000 1.137 506 F CA 0.890 58.869 58.000 -0.035 0.000 1.444 506 F CB 0.346 39.291 39.000 -0.092 0.000 1.111 506 F HN 0.333 nan 8.300 nan 0.000 0.580 507 G N 0.765 109.660 108.800 0.158 0.000 2.729 507 G HA2 -0.364 3.597 3.960 0.002 0.000 0.216 507 G HA3 -0.364 3.597 3.960 0.002 0.000 0.216 507 G C 0.665 175.645 174.900 0.134 0.000 1.252 507 G CA -0.071 45.102 45.100 0.121 0.000 0.751 507 G HN 0.336 nan 8.290 nan 0.000 0.527 508 M N 2.727 122.399 119.600 0.119 0.000 2.255 508 M HA 0.474 4.955 4.480 0.002 0.000 0.356 508 M C 0.518 176.941 176.300 0.205 0.000 1.338 508 M CA 1.090 56.456 55.300 0.110 0.000 0.962 508 M CB 0.122 32.745 32.600 0.037 0.000 1.877 508 M HN 0.690 nan 8.290 nan 0.000 0.463 509 T N 2.302 116.974 114.554 0.197 0.000 2.907 509 T HA 0.776 5.127 4.350 0.002 0.000 0.284 509 T C -2.284 172.571 174.700 0.259 0.000 1.004 509 T CA -1.483 60.759 62.100 0.236 0.000 1.063 509 T CB 0.739 69.697 68.868 0.150 0.000 0.992 509 T HN 0.625 nan 8.240 nan 0.000 0.483 510 P HA 0.333 nan 4.420 nan 0.000 0.277 510 P C -0.468 176.947 177.300 0.192 0.000 1.276 510 P CA -0.750 62.498 63.100 0.247 0.000 0.788 510 P CB 0.274 32.019 31.700 0.074 0.000 1.114 511 S N -1.119 114.709 115.700 0.212 0.000 2.565 511 S HA 0.329 4.800 4.470 0.002 0.000 0.290 511 S C 0.700 175.493 174.600 0.321 0.000 1.150 511 S CA -0.839 57.496 58.200 0.225 0.000 1.058 511 S CB 1.558 64.888 63.200 0.216 0.000 1.032 511 S HN 0.252 nan 8.310 nan 0.000 0.510 512 K N 1.009 121.534 120.400 0.208 0.000 2.288 512 K HA 0.176 4.497 4.320 0.002 0.000 0.201 512 K C 1.003 177.582 176.600 -0.035 0.000 1.048 512 K CA 0.780 57.167 56.287 0.167 0.000 0.956 512 K CB -0.196 32.352 32.500 0.079 0.000 0.746 512 K HN 0.843 nan 8.250 nan 0.000 0.461 513 G N -0.373 108.349 108.800 -0.129 0.000 2.430 513 G HA2 0.414 4.375 3.960 0.002 0.000 0.300 513 G HA3 0.414 4.375 3.960 0.002 0.000 0.300 513 G C -1.853 172.886 174.900 -0.269 0.000 1.330 513 G CA -0.673 44.087 45.100 -0.567 0.000 0.813 513 G HN -0.117 nan 8.290 nan 0.000 0.487 514 V N 0.170 119.883 119.914 -0.334 0.000 2.932 514 V HA 0.617 4.738 4.120 0.002 0.000 0.307 514 V C -0.950 174.999 176.094 -0.241 0.000 1.147 514 V CA -0.705 61.471 62.300 -0.207 0.000 0.951 514 V CB 2.131 33.812 31.823 -0.237 0.000 1.031 514 V HN 0.777 nan 8.190 nan 0.000 0.426 515 L N 4.605 125.762 121.223 -0.111 0.000 2.318 515 L HA 0.600 4.941 4.340 0.002 0.000 0.277 515 L C -1.138 175.822 176.870 0.149 0.000 1.008 515 L CA -0.321 54.510 54.840 -0.014 0.000 0.846 515 L CB 0.884 42.989 42.059 0.078 0.000 1.220 515 L HN 0.575 nan 8.230 nan 0.000 0.423 516 F N 5.066 125.152 119.950 0.227 0.000 2.438 516 F HA 0.270 4.798 4.527 0.002 0.000 0.356 516 F C 0.079 176.039 175.800 0.267 0.000 1.099 516 F CA -0.710 57.409 58.000 0.198 0.000 1.185 516 F CB 0.562 39.661 39.000 0.165 0.000 1.115 516 F HN 0.433 nan 8.300 nan 0.000 0.526 517 Y N 0.906 121.430 120.300 0.372 0.000 2.570 517 Y HA 0.973 5.524 4.550 0.002 0.000 0.345 517 Y C -0.292 175.796 175.900 0.313 0.000 1.014 517 Y CA -1.340 56.947 58.100 0.311 0.000 1.063 517 Y CB 2.013 40.647 38.460 0.289 0.000 1.272 517 Y HN 0.760 nan 8.280 nan 0.000 0.477 518 G N 0.946 109.895 108.800 0.248 0.000 2.321 518 G HA2 0.364 4.325 3.960 0.002 0.000 0.298 518 G HA3 0.364 4.325 3.960 0.002 0.000 0.298 518 G C -3.535 171.128 174.900 -0.395 0.000 1.385 518 G CA -1.285 43.741 45.100 -0.123 0.000 0.856 518 G HN 0.530 nan 8.290 nan 0.000 0.584 519 P HA 0.292 nan 4.420 nan 0.000 0.271 519 P C -2.715 174.497 177.300 -0.145 0.000 1.233 519 P CA -0.887 61.897 63.100 -0.527 0.000 0.789 519 P CB -0.029 31.423 31.700 -0.413 0.000 0.951 520 P HA 0.185 nan 4.420 nan 0.000 0.276 520 P C 0.598 177.895 177.300 -0.005 0.000 1.230 520 P CA 0.801 63.919 63.100 0.029 0.000 0.776 520 P CB -0.014 31.726 31.700 0.067 0.000 0.888 521 G N 1.835 110.634 108.800 -0.001 0.000 2.255 521 G HA2 -0.211 3.750 3.960 0.002 0.000 0.239 521 G HA3 -0.211 3.750 3.960 0.002 0.000 0.239 521 G C 0.341 175.221 174.900 -0.033 0.000 1.083 521 G CA -0.161 44.935 45.100 -0.006 0.000 0.826 521 G HN 0.579 nan 8.290 nan 0.000 0.493 522 C N -0.633 118.631 119.300 -0.061 0.000 3.642 522 C HA 0.662 5.124 4.460 0.002 0.000 0.305 522 C C 1.941 176.861 174.990 -0.116 0.000 1.492 522 C CA 0.433 59.390 59.018 -0.101 0.000 1.809 522 C CB -0.134 27.510 27.740 -0.161 0.000 2.639 522 C HN 2.173 nan 8.230 nan 0.000 0.672 523 G N 1.393 110.140 108.800 -0.089 0.000 2.143 523 G HA2 -0.187 3.774 3.960 0.002 0.000 0.175 523 G HA3 -0.187 3.774 3.960 0.002 0.000 0.175 523 G C 0.765 175.580 174.900 -0.143 0.000 1.004 523 G CA 0.244 45.282 45.100 -0.102 0.000 0.671 523 G HN 0.455 nan 8.290 nan 0.000 0.512 524 K N -0.355 119.988 120.400 -0.095 0.000 2.097 524 K HA -0.064 4.258 4.320 0.002 0.000 0.206 524 K C 2.550 179.190 176.600 0.068 0.000 1.049 524 K CA 1.826 58.088 56.287 -0.043 0.000 0.933 524 K CB -0.171 32.424 32.500 0.158 0.000 0.717 524 K HN 0.364 nan 8.250 nan 0.000 0.442 525 T N 1.838 116.429 114.554 0.062 0.000 2.777 525 T HA -0.039 4.312 4.350 0.002 0.000 0.266 525 T C 1.821 176.402 174.700 -0.197 0.000 1.040 525 T CA 0.841 62.894 62.100 -0.080 0.000 1.141 525 T CB -0.084 68.822 68.868 0.064 0.000 0.868 525 T HN 0.107 nan 8.240 nan 0.000 0.444 526 L N 0.479 121.619 121.223 -0.138 0.000 2.083 526 L HA -0.036 4.305 4.340 0.002 0.000 0.209 526 L C 2.475 179.238 176.870 -0.178 0.000 1.083 526 L CA 1.127 55.868 54.840 -0.166 0.000 0.752 526 L CB -0.680 41.312 42.059 -0.111 0.000 0.899 526 L HN 0.252 nan 8.230 nan 0.000 0.433 527 L N -0.230 120.914 121.223 -0.132 0.000 2.093 527 L HA -0.171 4.170 4.340 0.002 0.000 0.208 527 L C 2.863 179.750 176.870 0.028 0.000 1.085 527 L CA 1.110 55.925 54.840 -0.041 0.000 0.755 527 L CB -0.585 41.365 42.059 -0.180 0.000 0.904 527 L HN 0.242 nan 8.230 nan 0.000 0.435 528 A N -0.187 122.624 122.820 -0.016 0.000 1.969 528 A HA -0.184 4.137 4.320 0.002 0.000 0.218 528 A C 2.293 179.811 177.584 -0.110 0.000 1.169 528 A CA 1.454 53.473 52.037 -0.029 0.000 0.635 528 A CB -0.199 18.456 19.000 -0.575 0.000 0.810 528 A HN 0.298 nan 8.150 nan 0.000 0.445 529 K N -0.366 119.800 120.400 -0.391 0.000 2.021 529 K HA 0.104 4.426 4.320 0.002 0.000 0.205 529 K C 2.397 178.707 176.600 -0.483 0.000 1.047 529 K CA 0.910 56.802 56.287 -0.658 0.000 0.943 529 K CB -0.349 31.671 32.500 -0.800 0.000 0.725 529 K HN 0.365 nan 8.250 nan 0.000 0.439 530 A N 1.691 124.209 122.820 -0.503 0.000 1.903 530 A HA -0.249 4.072 4.320 0.002 0.000 0.219 530 A C 2.177 179.214 177.584 -0.911 0.000 1.191 530 A CA 1.829 53.393 52.037 -0.789 0.000 0.638 530 A CB -0.728 17.676 19.000 -0.993 0.000 0.823 530 A HN 0.324 nan 8.150 nan 0.000 0.451 531 I N -0.206 120.005 120.570 -0.598 0.000 2.163 531 I HA -0.214 3.957 4.170 0.002 0.000 0.243 531 I C 2.629 178.680 176.117 -0.111 0.000 1.085 531 I CA 1.600 62.777 61.300 -0.206 0.000 1.347 531 I CB -0.584 37.524 38.000 0.180 0.000 1.044 531 I HN 0.317 nan 8.210 nan 0.000 0.408 532 A N 0.230 123.005 122.820 -0.075 0.000 1.908 532 A HA -0.316 4.005 4.320 0.002 0.000 0.218 532 A C 2.208 179.738 177.584 -0.089 0.000 1.181 532 A CA 2.265 54.300 52.037 -0.004 0.000 0.627 532 A CB -1.366 17.708 19.000 0.123 0.000 0.818 532 A HN 0.710 nan 8.150 nan 0.000 0.445 533 N N -0.549 118.024 118.700 -0.212 0.000 2.188 533 N HA -0.201 4.541 4.740 0.002 0.000 0.184 533 N C 1.659 177.062 175.510 -0.178 0.000 1.018 533 N CA 1.605 54.530 53.050 -0.208 0.000 0.858 533 N CB -0.212 38.103 38.487 -0.287 0.000 0.989 533 N HN 0.506 nan 8.380 nan 0.000 0.426 534 E N 0.462 120.519 120.200 -0.238 0.000 2.038 534 E HA -0.141 4.210 4.350 0.002 0.000 0.195 534 E C 1.110 177.714 176.600 0.008 0.000 1.000 534 E CA 1.605 57.953 56.400 -0.087 0.000 0.803 534 E CB -0.715 29.012 29.700 0.044 0.000 0.750 534 E HN 0.452 nan 8.360 nan 0.000 0.448 535 C N 1.573 120.879 119.300 0.010 0.000 2.503 535 C HA 0.052 4.513 4.460 0.002 0.000 0.285 535 C C 0.192 175.185 174.990 0.006 0.000 1.473 535 C CA 0.123 59.155 59.018 0.023 0.000 1.708 535 C CB -1.576 26.176 27.740 0.019 0.000 1.638 535 C HN 0.446 nan 8.230 nan 0.000 0.585 536 Q N -0.905 118.887 119.800 -0.013 0.000 2.423 536 Q HA -0.220 4.121 4.340 0.002 0.000 0.332 536 Q C 0.070 176.069 176.000 -0.003 0.000 1.355 536 Q CA 1.188 56.981 55.803 -0.016 0.000 0.947 536 Q CB -1.454 27.279 28.738 -0.008 0.000 1.189 536 Q HN 0.834 nan 8.270 nan 0.000 0.418 537 A N 0.331 123.154 122.820 0.004 0.000 2.346 537 A HA 0.753 5.074 4.320 0.002 0.000 0.313 537 A C 0.281 177.893 177.584 0.046 0.000 1.140 537 A CA -0.701 51.352 52.037 0.027 0.000 0.826 537 A CB 0.957 19.983 19.000 0.043 0.000 1.332 537 A HN 0.234 nan 8.150 nan 0.000 0.457 538 N N -0.495 118.239 118.700 0.057 0.000 2.445 538 N HA 0.490 5.231 4.740 0.002 0.000 0.264 538 N C -1.530 174.065 175.510 0.143 0.000 1.227 538 N CA 0.355 53.452 53.050 0.077 0.000 0.963 538 N CB 1.010 39.520 38.487 0.039 0.000 1.188 538 N HN 0.521 nan 8.380 nan 0.000 0.491 539 F N 1.366 121.291 119.950 -0.042 0.000 2.579 539 F HA 0.524 5.052 4.527 0.002 0.000 0.325 539 F C -1.132 174.637 175.800 -0.052 0.000 1.162 539 F CA -0.725 57.246 58.000 -0.047 0.000 0.946 539 F CB 0.681 39.643 39.000 -0.062 0.000 1.211 539 F HN 0.279 nan 8.300 nan 0.000 0.447 540 I N 4.413 124.624 120.570 -0.598 0.000 2.441 540 I HA 0.415 4.586 4.170 0.002 0.000 0.295 540 I C -0.449 175.204 176.117 -0.773 0.000 0.994 540 I CA -0.812 60.178 61.300 -0.516 0.000 1.144 540 I CB 2.061 39.838 38.000 -0.371 0.000 1.314 540 I HN 0.567 nan 8.210 nan 0.000 0.445 541 S N 6.846 122.271 115.700 -0.460 0.000 2.640 541 S HA 0.641 5.112 4.470 0.002 0.000 0.320 541 S C -0.897 173.566 174.600 -0.230 0.000 1.097 541 S CA -0.461 57.566 58.200 -0.290 0.000 1.092 541 S CB 0.441 63.697 63.200 0.094 0.000 0.988 541 S HN 0.388 nan 8.310 nan 0.000 0.470 542 I N 5.069 125.423 120.570 -0.360 0.000 2.354 542 I HA 0.467 4.639 4.170 0.002 0.000 0.292 542 I C 0.289 176.328 176.117 -0.130 0.000 0.989 542 I CA -0.117 61.057 61.300 -0.210 0.000 1.188 542 I CB 1.666 39.542 38.000 -0.206 0.000 1.342 542 I HN 0.604 nan 8.210 nan 0.000 0.457 543 K N 2.931 123.310 120.400 -0.035 0.000 2.393 543 K HA 0.561 4.882 4.320 0.002 0.000 0.241 543 K C 1.178 177.789 176.600 0.019 0.000 1.055 543 K CA -0.558 55.722 56.287 -0.012 0.000 0.951 543 K CB 0.654 33.171 32.500 0.028 0.000 1.285 543 K HN 0.612 nan 8.250 nan 0.000 0.500 544 G N 1.159 109.971 108.800 0.021 0.000 2.480 544 G HA2 -0.161 3.800 3.960 0.002 0.000 0.216 544 G HA3 -0.161 3.800 3.960 0.002 0.000 0.216 544 G C -1.176 173.752 174.900 0.046 0.000 1.200 544 G CA 0.906 46.019 45.100 0.021 0.000 0.782 544 G HN 0.414 nan 8.290 nan 0.000 0.554 545 P HA -0.056 nan 4.420 nan 0.000 0.218 545 P C 1.540 178.903 177.300 0.104 0.000 1.148 545 P CA 1.497 64.655 63.100 0.097 0.000 0.822 545 P CB 0.045 31.796 31.700 0.085 0.000 0.784 546 E N -0.263 119.984 120.200 0.078 0.000 2.047 546 E HA -0.161 4.190 4.350 0.002 0.000 0.191 546 E C 1.870 178.527 176.600 0.096 0.000 0.987 546 E CA 0.923 57.372 56.400 0.081 0.000 0.799 546 E CB -0.648 29.087 29.700 0.058 0.000 0.752 546 E HN 0.101 nan 8.360 nan 0.000 0.449 547 L N 0.567 121.840 121.223 0.083 0.000 1.989 547 L HA -0.242 4.099 4.340 0.002 0.000 0.211 547 L C 2.674 179.597 176.870 0.089 0.000 1.071 547 L CA 1.149 56.030 54.840 0.068 0.000 0.749 547 L CB -0.482 41.587 42.059 0.015 0.000 0.890 547 L HN 0.258 nan 8.230 nan 0.000 0.431 548 L N -0.854 120.421 121.223 0.087 0.000 2.042 548 L HA -0.244 4.097 4.340 0.002 0.000 0.210 548 L C 2.669 179.703 176.870 0.274 0.000 1.076 548 L CA 1.624 56.542 54.840 0.130 0.000 0.749 548 L CB -0.752 41.413 42.059 0.177 0.000 0.893 548 L HN 0.327 nan 8.230 nan 0.000 0.432 549 T N -0.329 114.385 114.554 0.268 0.000 2.653 549 T HA -0.312 4.039 4.350 0.002 0.000 0.268 549 T C 1.818 176.641 174.700 0.204 0.000 1.035 549 T CA 1.870 64.124 62.100 0.257 0.000 1.154 549 T CB -0.239 68.724 68.868 0.159 0.000 0.862 549 T HN 0.275 nan 8.240 nan 0.000 0.441 550 M N -1.091 118.603 119.600 0.157 0.000 2.319 550 M HA 0.005 4.486 4.480 0.002 0.000 0.265 550 M C 2.104 178.476 176.300 0.121 0.000 1.068 550 M CA 1.185 56.556 55.300 0.118 0.000 1.118 550 M CB -0.201 32.461 32.600 0.104 0.000 1.395 550 M HN 0.384 nan 8.290 nan 0.000 0.435 551 W N 0.477 121.736 121.300 -0.067 0.000 2.408 551 W HA -0.128 4.532 4.660 -0.000 0.000 0.311 551 W C 1.636 178.070 176.519 -0.141 0.000 1.190 551 W CA 1.418 58.666 57.345 -0.161 0.000 1.321 551 W CB -0.440 28.837 29.460 -0.305 0.000 1.143 551 W HN 0.045 nan 8.180 nan 0.000 0.501 552 F N 0.519 120.450 119.950 -0.031 0.000 2.102 552 F HA -0.023 4.504 4.527 0.001 0.000 0.298 552 F C 2.585 178.265 175.800 -0.199 0.000 1.105 552 F CA 1.951 59.824 58.000 -0.211 0.000 1.239 552 F CB -1.359 37.630 39.000 -0.019 0.000 0.991 552 F HN -0.013 nan 8.300 nan 0.000 0.474 553 G N -1.213 107.647 108.800 0.100 0.000 2.920 553 G HA2 -0.004 3.957 3.960 0.002 0.000 0.208 553 G HA3 -0.004 3.957 3.960 0.002 0.000 0.208 553 G C 0.509 175.393 174.900 -0.026 0.000 1.159 553 G CA 0.257 45.376 45.100 0.030 0.000 0.784 553 G HN 0.414 nan 8.290 nan 0.000 0.535 554 E N -0.423 119.729 120.200 -0.080 0.000 2.722 554 E HA -0.204 4.147 4.350 0.002 0.000 0.265 554 E C 0.349 176.932 176.600 -0.028 0.000 1.081 554 E CA 0.617 56.965 56.400 -0.086 0.000 0.781 554 E CB -1.689 27.953 29.700 -0.097 0.000 1.372 554 E HN 0.613 nan 8.360 nan 0.000 0.423 555 S N 0.082 115.783 115.700 0.003 0.000 2.694 555 S HA 0.165 4.636 4.470 0.002 0.000 0.211 555 S C 0.937 175.558 174.600 0.035 0.000 1.328 555 S CA -0.506 57.706 58.200 0.019 0.000 1.236 555 S CB 0.458 63.675 63.200 0.029 0.000 1.121 555 S HN 0.312 nan 8.310 nan 0.000 0.517 556 E N 1.317 121.535 120.200 0.030 0.000 2.435 556 E HA 0.049 4.401 4.350 0.002 0.000 0.195 556 E C 1.505 178.129 176.600 0.040 0.000 1.029 556 E CA 0.717 57.143 56.400 0.042 0.000 0.865 556 E CB -0.485 29.237 29.700 0.036 0.000 0.833 556 E HN 0.636 nan 8.360 nan 0.000 0.510 557 A N 2.045 124.883 122.820 0.030 0.000 2.032 557 A HA -0.245 4.076 4.320 0.002 0.000 0.221 557 A C 1.814 179.428 177.584 0.050 0.000 1.165 557 A CA 1.714 53.769 52.037 0.030 0.000 0.645 557 A CB -0.953 18.059 19.000 0.020 0.000 0.807 557 A HN 0.307 nan 8.150 nan 0.000 0.453 558 N N -0.332 118.402 118.700 0.057 0.000 2.430 558 N HA -0.081 4.661 4.740 0.002 0.000 0.186 558 N C 1.259 176.834 175.510 0.109 0.000 1.032 558 N CA 1.107 54.200 53.050 0.072 0.000 0.893 558 N CB -0.266 38.260 38.487 0.066 0.000 0.957 558 N HN 0.306 nan 8.380 nan 0.000 0.442 559 V N 0.472 120.463 119.914 0.128 0.000 2.515 559 V HA -0.209 3.912 4.120 0.002 0.000 0.250 559 V C 2.312 178.588 176.094 0.303 0.000 1.058 559 V CA 1.365 63.798 62.300 0.222 0.000 1.064 559 V CB -0.461 31.474 31.823 0.187 0.000 0.675 559 V HN 0.297 nan 8.190 nan 0.000 0.461 560 R N 0.557 121.160 120.500 0.172 0.000 2.094 560 R HA -0.238 4.103 4.340 0.002 0.000 0.239 560 R C 2.462 178.863 176.300 0.169 0.000 1.137 560 R CA 2.205 58.392 56.100 0.145 0.000 0.943 560 R CB -0.487 29.853 30.300 0.066 0.000 0.850 560 R HN 0.544 nan 8.270 nan 0.000 0.433 561 E N 0.744 121.015 120.200 0.119 0.000 2.049 561 E HA -0.232 4.119 4.350 0.002 0.000 0.198 561 E C 2.013 178.664 176.600 0.086 0.000 1.007 561 E CA 2.050 58.502 56.400 0.087 0.000 0.809 561 E CB -0.234 29.502 29.700 0.060 0.000 0.749 561 E HN 0.515 nan 8.360 nan 0.000 0.450 562 I N 0.057 120.682 120.570 0.091 0.000 2.151 562 I HA -0.301 3.870 4.170 0.002 0.000 0.243 562 I C 2.446 178.541 176.117 -0.036 0.000 1.080 562 I CA 1.351 62.657 61.300 0.009 0.000 1.339 562 I CB -0.423 37.583 38.000 0.010 0.000 1.039 562 I HN 0.058 nan 8.210 nan 0.000 0.409 563 F N 1.005 120.984 119.950 0.049 0.000 2.134 563 F HA -0.230 4.298 4.527 0.002 0.000 0.299 563 F C 2.290 178.103 175.800 0.022 0.000 1.097 563 F CA 1.577 59.602 58.000 0.043 0.000 1.264 563 F CB -0.465 38.567 39.000 0.053 0.000 1.001 563 F HN 0.090 nan 8.300 nan 0.000 0.479 564 D N 0.226 120.736 120.400 0.183 0.000 2.103 564 D HA -0.239 4.402 4.640 0.002 0.000 0.190 564 D C 2.131 178.464 176.300 0.054 0.000 0.997 564 D CA 1.419 55.480 54.000 0.101 0.000 0.833 564 D CB -0.481 40.364 40.800 0.076 0.000 0.961 564 D HN 0.137 nan 8.370 nan 0.000 0.447 565 K N 0.215 120.630 120.400 0.026 0.000 2.211 565 K HA -0.118 4.203 4.320 0.002 0.000 0.204 565 K C 1.779 178.361 176.600 -0.031 0.000 1.047 565 K CA 1.306 57.588 56.287 -0.008 0.000 0.935 565 K CB -0.002 32.483 32.500 -0.024 0.000 0.728 565 K HN 0.088 nan 8.250 nan 0.000 0.452 566 A N 0.368 123.157 122.820 -0.051 0.000 1.935 566 A HA -0.026 4.295 4.320 0.002 0.000 0.214 566 A C 2.037 179.618 177.584 -0.004 0.000 1.178 566 A CA 0.839 52.832 52.037 -0.072 0.000 0.640 566 A CB -0.333 18.568 19.000 -0.165 0.000 0.825 566 A HN 0.271 nan 8.150 nan 0.000 0.447 567 R N -0.410 120.114 120.500 0.040 0.000 2.081 567 R HA -0.161 4.180 4.340 0.002 0.000 0.235 567 R C 2.437 178.760 176.300 0.039 0.000 1.131 567 R CA 1.670 57.807 56.100 0.062 0.000 0.960 567 R CB -0.189 30.164 30.300 0.088 0.000 0.856 567 R HN 0.646 nan 8.270 nan 0.000 0.436 568 Q N 0.018 119.836 119.800 0.030 0.000 2.230 568 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 568 Q C 0.914 176.923 176.000 0.014 0.000 0.963 568 Q CA 1.578 57.394 55.803 0.022 0.000 0.866 568 Q CB 0.211 28.961 28.738 0.020 0.000 0.931 568 Q HN 0.377 nan 8.270 nan 0.000 0.452 569 A N 0.362 123.186 122.820 0.007 0.000 2.379 569 A HA 0.533 4.854 4.320 0.002 0.000 0.236 569 A C 0.742 178.332 177.584 0.011 0.000 1.272 569 A CA 0.335 52.375 52.037 0.004 0.000 0.886 569 A CB -0.275 18.721 19.000 -0.007 0.000 0.962 569 A HN 0.375 nan 8.150 nan 0.000 0.504 570 A N 1.506 124.337 122.820 0.019 0.000 2.540 570 A HA 0.479 4.800 4.320 0.002 0.000 0.239 570 A C -2.193 175.404 177.584 0.023 0.000 1.061 570 A CA -0.682 51.371 52.037 0.027 0.000 0.758 570 A CB -0.431 18.590 19.000 0.035 0.000 0.991 570 A HN 0.304 nan 8.150 nan 0.000 0.502 571 P HA 0.416 nan 4.420 nan 0.000 0.276 571 P C -0.847 176.477 177.300 0.040 0.000 1.235 571 P CA -0.244 62.876 63.100 0.033 0.000 0.772 571 P CB 0.764 32.478 31.700 0.024 0.000 0.871 572 C N 3.935 123.267 119.300 0.054 0.000 2.701 572 C HA 0.474 4.935 4.460 0.002 0.000 0.336 572 C C -0.428 174.609 174.990 0.078 0.000 1.123 572 C CA -0.628 58.418 59.018 0.046 0.000 1.326 572 C CB 0.946 28.687 27.740 0.001 0.000 1.833 572 C HN 0.568 nan 8.230 nan 0.000 0.473 573 V N 7.394 127.366 119.914 0.095 0.000 2.385 573 V HA 0.613 4.734 4.120 0.002 0.000 0.269 573 V C -0.502 175.510 176.094 -0.136 0.000 1.043 573 V CA -0.195 62.162 62.300 0.095 0.000 0.906 573 V CB 1.067 33.036 31.823 0.244 0.000 0.995 573 V HN 0.818 nan 8.190 nan 0.000 0.467 574 L N 7.819 128.927 121.223 -0.192 0.000 2.260 574 L HA 0.601 4.942 4.340 0.002 0.000 0.289 574 L C -0.829 175.786 176.870 -0.425 0.000 1.057 574 L CA -0.170 54.417 54.840 -0.422 0.000 0.811 574 L CB 0.853 42.629 42.059 -0.472 0.000 1.184 574 L HN 0.768 nan 8.230 nan 0.000 0.429 575 F N 6.350 125.849 119.950 -0.752 0.000 2.434 575 F HA 0.503 5.031 4.527 0.002 0.000 0.355 575 F C -1.372 174.111 175.800 -0.529 0.000 1.115 575 F CA -1.042 56.652 58.000 -0.509 0.000 1.010 575 F CB 0.714 39.487 39.000 -0.377 0.000 1.234 575 F HN 0.341 nan 8.300 nan 0.000 0.439 576 F N 5.201 124.798 119.950 -0.590 0.000 2.351 576 F HA 0.209 4.737 4.527 0.002 0.000 0.362 576 F C 0.451 175.795 175.800 -0.760 0.000 1.131 576 F CA -0.644 57.029 58.000 -0.544 0.000 1.187 576 F CB 0.149 38.975 39.000 -0.290 0.000 1.434 576 F HN 0.482 nan 8.300 nan 0.000 0.553 577 D N 1.610 121.510 120.400 -0.834 0.000 2.358 577 D HA 0.098 4.739 4.640 0.002 0.000 0.244 577 D C 0.209 176.413 176.300 -0.161 0.000 1.163 577 D CA 0.092 53.761 54.000 -0.552 0.000 0.945 577 D CB 0.590 41.154 40.800 -0.394 0.000 1.152 577 D HN 0.586 nan 8.370 nan 0.000 0.451 578 E N -0.015 120.154 120.200 -0.052 0.000 2.360 578 E HA -0.232 4.119 4.350 0.002 0.000 0.238 578 E C 1.010 177.589 176.600 -0.035 0.000 1.186 578 E CA -0.053 56.340 56.400 -0.011 0.000 0.719 578 E CB -1.151 28.550 29.700 0.002 0.000 1.236 578 E HN 0.521 nan 8.360 nan 0.000 0.386 579 L N -0.071 121.127 121.223 -0.042 0.000 2.357 579 L HA -0.220 4.121 4.340 0.002 0.000 0.220 579 L C 1.797 178.608 176.870 -0.099 0.000 1.123 579 L CA 2.223 57.021 54.840 -0.071 0.000 0.782 579 L CB -0.279 41.743 42.059 -0.062 0.000 0.910 579 L HN 0.383 nan 8.230 nan 0.000 0.442 580 D N -3.572 116.779 120.400 -0.082 0.000 2.369 580 D HA -0.074 4.567 4.640 0.002 0.000 0.211 580 D C 1.875 178.096 176.300 -0.132 0.000 1.077 580 D CA 0.631 54.567 54.000 -0.107 0.000 0.842 580 D CB 0.113 40.871 40.800 -0.071 0.000 0.947 580 D HN 0.143 nan 8.370 nan 0.000 0.509 581 S N 0.436 116.063 115.700 -0.123 0.000 2.428 581 S HA -0.102 4.369 4.470 0.002 0.000 0.230 581 S C 1.894 176.348 174.600 -0.243 0.000 1.014 581 S CA 0.284 58.407 58.200 -0.129 0.000 0.957 581 S CB -0.637 62.519 63.200 -0.074 0.000 0.784 581 S HN 0.327 nan 8.310 nan 0.000 0.499 582 I N 2.219 122.580 120.570 -0.347 0.000 2.252 582 I HA -0.096 4.075 4.170 0.002 0.000 0.245 582 I C 3.098 178.858 176.117 -0.595 0.000 1.102 582 I CA 0.924 61.832 61.300 -0.654 0.000 1.385 582 I CB -0.779 36.738 38.000 -0.805 0.000 1.064 582 I HN 0.411 nan 8.210 nan 0.000 0.414 583 A N 1.178 123.770 122.820 -0.381 0.000 1.859 583 A HA -0.298 4.023 4.320 0.002 0.000 0.218 583 A C 2.340 179.784 177.584 -0.233 0.000 1.209 583 A CA 2.076 53.946 52.037 -0.278 0.000 0.639 583 A CB -0.710 18.171 19.000 -0.198 0.000 0.835 583 A HN 0.295 nan 8.150 nan 0.000 0.450 584 K N -0.772 119.519 120.400 -0.183 0.000 2.034 584 K HA -0.227 4.094 4.320 0.002 0.000 0.214 584 K C 2.302 178.819 176.600 -0.139 0.000 1.051 584 K CA 1.489 57.701 56.287 -0.125 0.000 0.931 584 K CB -0.467 31.983 32.500 -0.083 0.000 0.715 584 K HN 0.496 nan 8.250 nan 0.000 0.446 585 A N 1.962 124.651 122.820 -0.219 0.000 1.978 585 A HA -0.194 4.127 4.320 0.002 0.000 0.220 585 A C 1.806 179.285 177.584 -0.176 0.000 1.170 585 A CA 1.538 53.458 52.037 -0.196 0.000 0.636 585 A CB -0.478 18.308 19.000 -0.357 0.000 0.810 585 A HN 0.440 nan 8.150 nan 0.000 0.448 586 R N -1.733 118.598 120.500 -0.281 0.000 2.388 586 R HA 0.390 4.731 4.340 0.002 0.000 0.247 586 R C 1.046 177.315 176.300 -0.051 0.000 0.931 586 R CA 0.736 56.762 56.100 -0.124 0.000 1.082 586 R CB -0.161 30.042 30.300 -0.162 0.000 1.135 586 R HN 0.572 nan 8.270 nan 0.000 0.525 587 G N -0.258 108.507 108.800 -0.058 0.000 2.545 587 G HA2 -0.098 3.863 3.960 0.002 0.000 0.195 587 G HA3 -0.098 3.863 3.960 0.002 0.000 0.195 587 G C 0.708 175.582 174.900 -0.044 0.000 1.009 587 G CA -0.326 44.757 45.100 -0.029 0.000 0.703 587 G HN 0.695 nan 8.290 nan 0.000 0.479 588 G N 1.725 110.480 108.800 -0.074 0.000 2.565 588 G HA2 -0.310 3.651 3.960 0.002 0.000 0.295 588 G HA3 -0.310 3.651 3.960 0.002 0.000 0.295 588 G C 1.160 176.023 174.900 -0.062 0.000 1.165 588 G CA 1.250 46.304 45.100 -0.077 0.000 0.977 588 G HN 1.498 nan 8.290 nan 0.000 0.546 589 N N 1.424 120.096 118.700 -0.046 0.000 2.049 589 N HA -0.222 4.519 4.740 0.002 0.000 0.198 589 N C 2.433 177.926 175.510 -0.029 0.000 1.030 589 N CA 3.134 56.163 53.050 -0.034 0.000 0.870 589 N CB -0.839 37.639 38.487 -0.014 0.000 1.045 589 N HN 1.061 nan 8.380 nan 0.000 0.434 590 I N -3.505 117.052 120.570 -0.022 0.000 2.364 590 I HA 0.307 4.478 4.170 0.002 0.000 0.241 590 I C 1.423 177.527 176.117 -0.021 0.000 1.082 590 I CA 0.735 62.025 61.300 -0.017 0.000 1.401 590 I CB -0.848 37.148 38.000 -0.008 0.000 1.126 590 I HN 0.313 nan 8.210 nan 0.000 0.429 591 G N 2.003 110.789 108.800 -0.023 0.000 2.627 591 G HA2 -0.156 3.805 3.960 0.002 0.000 0.214 591 G HA3 -0.156 3.805 3.960 0.002 0.000 0.214 591 G C -0.852 174.044 174.900 -0.007 0.000 1.331 591 G CA 0.011 45.095 45.100 -0.026 0.000 0.891 591 G HN 0.792 nan 8.290 nan 0.000 0.539 592 D N -0.643 119.755 120.400 -0.002 0.000 2.570 592 D HA 0.573 5.215 4.640 0.002 0.000 0.266 592 D C 1.827 178.132 176.300 0.008 0.000 1.182 592 D CA 0.732 54.742 54.000 0.016 0.000 1.088 592 D CB -0.015 40.810 40.800 0.040 0.000 1.186 592 D HN 1.213 nan 8.370 nan 0.000 0.618 593 G N -0.710 108.098 108.800 0.015 0.000 2.453 593 G HA2 0.082 4.043 3.960 0.002 0.000 0.215 593 G HA3 0.082 4.043 3.960 0.002 0.000 0.215 593 G C 0.929 175.830 174.900 0.001 0.000 1.201 593 G CA 1.037 46.142 45.100 0.008 0.000 0.784 593 G HN 0.630 nan 8.290 nan 0.000 0.545 594 G N -0.519 108.284 108.800 0.004 0.000 2.553 594 G HA2 0.484 4.445 3.960 0.002 0.000 0.278 594 G HA3 0.484 4.445 3.960 0.002 0.000 0.278 594 G C 0.611 175.501 174.900 -0.016 0.000 1.349 594 G CA 0.119 45.218 45.100 -0.003 0.000 1.037 594 G HN 0.521 nan 8.290 nan 0.000 0.508 595 G N -1.786 107.001 108.800 -0.021 0.000 2.494 595 G HA2 0.469 4.430 3.960 0.002 0.000 0.270 595 G HA3 0.469 4.430 3.960 0.002 0.000 0.270 595 G C 1.342 176.214 174.900 -0.047 0.000 1.423 595 G CA 0.593 45.673 45.100 -0.034 0.000 1.055 595 G HN 1.010 nan 8.290 nan 0.000 0.536 596 A N -0.860 121.925 122.820 -0.059 0.000 2.015 596 A HA 0.445 4.766 4.320 0.002 0.000 0.219 596 A C 1.817 179.353 177.584 -0.081 0.000 1.163 596 A CA 1.492 53.482 52.037 -0.079 0.000 0.646 596 A CB -0.875 18.074 19.000 -0.086 0.000 0.806 596 A HN 1.514 nan 8.150 nan 0.000 0.448 597 A N 0.772 123.555 122.820 -0.061 0.000 2.531 597 A HA 0.418 4.739 4.320 0.002 0.000 0.236 597 A C -0.063 177.496 177.584 -0.042 0.000 1.062 597 A CA 0.528 52.532 52.037 -0.054 0.000 0.760 597 A CB -0.228 18.749 19.000 -0.038 0.000 0.995 597 A HN 0.702 nan 8.150 nan 0.000 0.501 598 D N -0.746 119.629 120.400 -0.041 0.000 2.596 598 D HA 0.424 5.065 4.640 0.002 0.000 0.234 598 D C 0.844 177.167 176.300 0.038 0.000 1.181 598 D CA -0.705 53.303 54.000 0.013 0.000 0.856 598 D CB 0.936 41.695 40.800 -0.069 0.000 1.498 598 D HN 0.491 nan 8.370 nan 0.000 0.446 599 R N 0.576 121.145 120.500 0.116 0.000 2.105 599 R HA -0.136 4.205 4.340 0.002 0.000 0.239 599 R C 1.061 177.390 176.300 0.047 0.000 1.135 599 R CA 1.367 57.510 56.100 0.072 0.000 0.967 599 R CB -1.091 29.254 30.300 0.074 0.000 0.861 599 R HN 0.337 nan 8.270 nan 0.000 0.442 600 V N 1.913 121.877 119.914 0.083 0.000 2.283 600 V HA -0.181 3.940 4.120 0.002 0.000 0.243 600 V C 2.581 178.640 176.094 -0.058 0.000 1.039 600 V CA 1.390 63.708 62.300 0.030 0.000 1.016 600 V CB -0.371 31.490 31.823 0.063 0.000 0.650 600 V HN 0.252 nan 8.190 nan 0.000 0.449 601 I N 1.000 121.511 120.570 -0.099 0.000 2.361 601 I HA -0.223 3.948 4.170 0.002 0.000 0.251 601 I C 2.336 178.374 176.117 -0.132 0.000 1.133 601 I CA 1.904 63.109 61.300 -0.157 0.000 1.413 601 I CB -1.652 36.249 38.000 -0.165 0.000 1.073 601 I HN 0.452 nan 8.210 nan 0.000 0.424 602 N N 0.966 119.614 118.700 -0.087 0.000 2.120 602 N HA -0.255 4.486 4.740 0.002 0.000 0.188 602 N C 1.873 177.330 175.510 -0.088 0.000 1.024 602 N CA 1.342 54.344 53.050 -0.079 0.000 0.852 602 N CB -0.011 38.445 38.487 -0.052 0.000 1.003 602 N HN 0.129 nan 8.380 nan 0.000 0.424 603 Q N 0.712 120.469 119.800 -0.072 0.000 2.014 603 Q HA -0.107 4.234 4.340 0.002 0.000 0.207 603 Q C 1.967 177.894 176.000 -0.122 0.000 0.993 603 Q CA 1.767 57.526 55.803 -0.075 0.000 0.850 603 Q CB -0.574 28.147 28.738 -0.029 0.000 0.916 603 Q HN 0.522 nan 8.270 nan 0.000 0.417 604 I N 0.014 120.510 120.570 -0.123 0.000 2.181 604 I HA -0.359 3.812 4.170 0.002 0.000 0.247 604 I C 2.124 178.116 176.117 -0.208 0.000 1.081 604 I CA 1.339 62.550 61.300 -0.148 0.000 1.340 604 I CB -0.607 37.187 38.000 -0.342 0.000 1.036 604 I HN 0.260 nan 8.210 nan 0.000 0.417 605 L N 0.016 121.133 121.223 -0.176 0.000 2.056 605 L HA -0.169 4.172 4.340 0.002 0.000 0.207 605 L C 2.697 179.464 176.870 -0.171 0.000 1.078 605 L CA 1.683 56.431 54.840 -0.154 0.000 0.749 605 L CB -1.114 40.874 42.059 -0.119 0.000 0.901 605 L HN 0.314 nan 8.230 nan 0.000 0.433 606 T N -1.258 113.194 114.554 -0.171 0.000 2.674 606 T HA -0.156 4.195 4.350 0.002 0.000 0.265 606 T C 1.622 176.163 174.700 -0.264 0.000 1.039 606 T CA 0.914 62.912 62.100 -0.170 0.000 1.150 606 T CB -0.245 68.544 68.868 -0.133 0.000 0.864 606 T HN 0.178 nan 8.240 nan 0.000 0.427 607 E N 0.516 120.475 120.200 -0.401 0.000 2.492 607 E HA -0.030 4.322 4.350 0.002 0.000 0.204 607 E C 1.585 177.678 176.600 -0.847 0.000 1.073 607 E CA 0.583 56.545 56.400 -0.730 0.000 0.887 607 E CB -0.253 28.705 29.700 -1.236 0.000 0.813 607 E HN 0.525 nan 8.360 nan 0.000 0.562 608 M N -0.718 118.601 119.600 -0.468 0.000 2.393 608 M HA -0.004 4.477 4.480 0.002 0.000 0.270 608 M C 0.510 176.729 176.300 -0.135 0.000 1.127 608 M CA 0.210 55.352 55.300 -0.263 0.000 1.104 608 M CB 0.664 33.184 32.600 -0.134 0.000 1.523 608 M HN -0.203 nan 8.290 nan 0.000 0.546 609 D N 0.332 120.647 120.400 -0.142 0.000 2.120 609 D HA 0.017 4.659 4.640 0.002 0.000 0.202 609 D C 1.800 178.054 176.300 -0.076 0.000 0.972 609 D CA 1.567 55.516 54.000 -0.086 0.000 0.837 609 D CB -0.393 40.359 40.800 -0.081 0.000 0.989 609 D HN 0.500 nan 8.370 nan 0.000 0.469 610 G N -0.158 108.578 108.800 -0.107 0.000 2.598 610 G HA2 -0.100 3.861 3.960 0.002 0.000 0.215 610 G HA3 -0.100 3.861 3.960 0.002 0.000 0.215 610 G C 0.782 175.644 174.900 -0.063 0.000 1.131 610 G CA -0.131 44.920 45.100 -0.082 0.000 0.785 610 G HN 0.135 nan 8.290 nan 0.000 0.539 611 M N 2.383 121.939 119.600 -0.074 0.000 2.135 611 M HA 0.251 4.732 4.480 0.002 0.000 0.345 611 M C 0.250 176.564 176.300 0.024 0.000 1.340 611 M CA -0.164 55.130 55.300 -0.010 0.000 1.162 611 M CB 0.575 33.186 32.600 0.019 0.000 1.570 611 M HN 0.064 nan 8.290 nan 0.000 0.454 612 S N 2.988 118.706 115.700 0.030 0.000 2.575 612 S HA -0.064 4.407 4.470 0.002 0.000 0.295 612 S C 1.571 176.204 174.600 0.054 0.000 1.267 612 S CA 0.605 58.826 58.200 0.035 0.000 1.074 612 S CB 0.507 63.726 63.200 0.033 0.000 0.829 612 S HN 0.879 nan 8.310 nan 0.000 0.497 613 T N 4.133 118.719 114.554 0.054 0.000 2.802 613 T HA -0.152 4.199 4.350 0.002 0.000 0.269 613 T C 1.292 176.033 174.700 0.068 0.000 1.062 613 T CA 1.776 63.918 62.100 0.070 0.000 1.133 613 T CB -0.269 68.639 68.868 0.067 0.000 0.852 613 T HN 0.759 nan 8.240 nan 0.000 0.485 614 K N 0.315 120.748 120.400 0.054 0.000 2.404 614 K HA 0.136 4.457 4.320 0.002 0.000 0.194 614 K C 1.021 177.647 176.600 0.044 0.000 1.023 614 K CA -0.062 56.252 56.287 0.044 0.000 1.094 614 K CB 0.337 32.858 32.500 0.036 0.000 0.841 614 K HN 0.275 nan 8.250 nan 0.000 0.523 615 K N 0.959 121.392 120.400 0.055 0.000 2.525 615 K HA 0.063 4.385 4.320 0.002 0.000 0.262 615 K C 0.463 177.100 176.600 0.062 0.000 1.049 615 K CA -0.142 56.179 56.287 0.057 0.000 0.961 615 K CB 0.182 32.724 32.500 0.071 0.000 1.258 615 K HN -0.150 nan 8.250 nan 0.000 0.501 616 N N 0.396 119.134 118.700 0.064 0.000 2.480 616 N HA 0.134 4.875 4.740 0.002 0.000 0.281 616 N C -1.479 174.087 175.510 0.095 0.000 1.381 616 N CA -0.049 53.040 53.050 0.065 0.000 0.903 616 N CB 0.393 38.903 38.487 0.039 0.000 1.274 616 N HN 0.087 nan 8.380 nan 0.000 0.505 617 V N 1.822 121.809 119.914 0.123 0.000 2.370 617 V HA 0.389 4.510 4.120 0.002 0.000 0.279 617 V C -0.477 175.749 176.094 0.219 0.000 1.029 617 V CA -0.738 61.644 62.300 0.137 0.000 0.870 617 V CB 0.999 32.891 31.823 0.115 0.000 0.984 617 V HN 0.079 nan 8.190 nan 0.000 0.451 618 F N 6.380 126.349 119.950 0.031 0.000 2.411 618 F HA 0.640 5.169 4.527 0.002 0.000 0.352 618 F C -0.072 175.751 175.800 0.039 0.000 1.123 618 F CA -1.044 56.982 58.000 0.043 0.000 1.044 618 F CB 1.069 40.093 39.000 0.041 0.000 1.135 618 F HN 0.332 nan 8.300 nan 0.000 0.461 619 I N 7.299 127.574 120.570 -0.492 0.000 2.331 619 I HA 0.356 4.527 4.170 0.002 0.000 0.292 619 I C -0.531 175.311 176.117 -0.459 0.000 0.998 619 I CA -0.342 60.774 61.300 -0.307 0.000 1.267 619 I CB 1.159 39.124 38.000 -0.059 0.000 1.386 619 I HN 0.395 nan 8.210 nan 0.000 0.476 620 I N 5.209 125.673 120.570 -0.177 0.000 2.447 620 I HA 0.449 4.620 4.170 0.002 0.000 0.287 620 I C 0.411 176.570 176.117 0.070 0.000 1.023 620 I CA -0.448 60.791 61.300 -0.102 0.000 1.083 620 I CB 1.924 39.951 38.000 0.045 0.000 1.245 620 I HN 0.624 nan 8.210 nan 0.000 0.434 621 G N 4.126 112.919 108.800 -0.013 0.000 2.437 621 G HA2 0.806 4.767 3.960 0.002 0.000 0.319 621 G HA3 0.806 4.767 3.960 0.002 0.000 0.319 621 G C -1.052 173.904 174.900 0.093 0.000 1.158 621 G CA -0.444 44.667 45.100 0.017 0.000 0.899 621 G HN 0.755 nan 8.290 nan 0.000 0.502 622 A N 0.067 122.936 122.820 0.083 0.000 2.486 622 A HA 0.882 5.203 4.320 0.002 0.000 0.300 622 A C -0.444 177.231 177.584 0.153 0.000 1.048 622 A CA -0.440 51.742 52.037 0.241 0.000 0.696 622 A CB 2.198 21.437 19.000 0.399 0.000 1.278 622 A HN 1.359 nan 8.150 nan 0.000 0.405 623 T N -0.002 114.681 114.554 0.216 0.000 2.885 623 T HA 0.432 4.783 4.350 0.002 0.000 0.322 623 T C -0.546 174.306 174.700 0.253 0.000 1.387 623 T CA -0.067 62.136 62.100 0.172 0.000 1.041 623 T CB 0.933 69.864 68.868 0.106 0.000 1.287 623 T HN 0.896 nan 8.240 nan 0.000 0.491 624 N N 1.957 120.799 118.700 0.237 0.000 2.235 624 N HA 0.180 4.921 4.740 0.002 0.000 0.231 624 N C -0.171 175.569 175.510 0.383 0.000 1.177 624 N CA -0.708 52.572 53.050 0.384 0.000 0.874 624 N CB 0.589 39.276 38.487 0.334 0.000 1.097 624 N HN 0.194 nan 8.380 nan 0.000 0.518 625 R N 1.296 121.891 120.500 0.159 0.000 2.653 625 R HA 0.234 4.575 4.340 0.002 0.000 0.269 625 R C -2.125 174.054 176.300 -0.202 0.000 1.603 625 R CA -1.013 55.068 56.100 -0.031 0.000 1.671 625 R CB 1.336 31.615 30.300 -0.034 0.000 1.300 625 R HN 0.157 nan 8.270 nan 0.000 0.668 626 P HA -0.147 nan 4.420 nan 0.000 0.219 626 P C 0.790 177.795 177.300 -0.493 0.000 1.150 626 P CA 1.033 63.937 63.100 -0.326 0.000 0.814 626 P CB 0.214 31.710 31.700 -0.340 0.000 0.787 627 D N 1.404 121.281 120.400 -0.872 0.000 2.254 627 D HA -0.204 4.437 4.640 0.002 0.000 0.201 627 D C 1.660 177.755 176.300 -0.341 0.000 0.998 627 D CA 1.360 54.973 54.000 -0.645 0.000 0.885 627 D CB -0.939 39.427 40.800 -0.724 0.000 0.915 627 D HN 0.367 nan 8.370 nan 0.000 0.460 628 I N -3.013 117.385 120.570 -0.287 0.000 4.057 628 I HA 0.158 4.329 4.170 0.002 0.000 0.334 628 I C 0.374 176.389 176.117 -0.170 0.000 1.308 628 I CA -0.723 60.461 61.300 -0.193 0.000 1.125 628 I CB 0.091 37.995 38.000 -0.160 0.000 1.034 628 I HN -0.292 nan 8.210 nan 0.000 0.401 629 I N 3.311 123.775 120.570 -0.176 0.000 2.775 629 I HA -0.072 4.099 4.170 0.002 0.000 0.290 629 I C 0.526 176.561 176.117 -0.137 0.000 1.203 629 I CA 0.281 61.492 61.300 -0.148 0.000 1.433 629 I CB -0.425 37.491 38.000 -0.140 0.000 1.354 629 I HN 0.208 nan 8.210 nan 0.000 0.579 630 D N 8.983 129.308 120.400 -0.125 0.000 2.434 630 D HA 0.047 4.688 4.640 0.002 0.000 0.252 630 D C -1.618 174.623 176.300 -0.099 0.000 1.185 630 D CA -1.530 52.405 54.000 -0.108 0.000 0.886 630 D CB 1.139 41.877 40.800 -0.104 0.000 1.148 630 D HN 0.219 nan 8.370 nan 0.000 0.483 631 P HA -0.197 nan 4.420 nan 0.000 0.217 631 P C 1.045 178.304 177.300 -0.067 0.000 1.151 631 P CA 2.051 65.104 63.100 -0.079 0.000 0.849 631 P CB 0.044 31.703 31.700 -0.069 0.000 0.787 632 A N -0.758 122.023 122.820 -0.065 0.000 2.042 632 A HA -0.238 4.083 4.320 0.002 0.000 0.222 632 A C 2.077 179.623 177.584 -0.063 0.000 1.167 632 A CA 1.650 53.651 52.037 -0.060 0.000 0.649 632 A CB -1.772 17.191 19.000 -0.062 0.000 0.809 632 A HN 0.207 nan 8.150 nan 0.000 0.457 633 I N -0.836 119.690 120.570 -0.074 0.000 2.614 633 I HA -0.205 3.966 4.170 0.002 0.000 0.258 633 I C 1.694 177.778 176.117 -0.055 0.000 1.189 633 I CA 0.907 62.162 61.300 -0.074 0.000 1.462 633 I CB -0.108 37.840 38.000 -0.086 0.000 1.092 633 I HN 0.302 nan 8.210 nan 0.000 0.442 634 L N -0.673 120.520 121.223 -0.049 0.000 2.590 634 L HA 0.178 4.519 4.340 0.002 0.000 0.227 634 L C 1.060 177.917 176.870 -0.021 0.000 1.099 634 L CA -0.152 54.668 54.840 -0.033 0.000 0.872 634 L CB -0.296 41.740 42.059 -0.038 0.000 1.088 634 L HN 0.010 nan 8.230 nan 0.000 0.479 635 R N 1.303 121.787 120.500 -0.026 0.000 2.758 635 R HA 0.032 4.374 4.340 0.002 0.000 0.263 635 R C -2.102 174.194 176.300 -0.007 0.000 1.010 635 R CA -1.445 54.645 56.100 -0.017 0.000 1.114 635 R CB -0.517 29.770 30.300 -0.023 0.000 0.985 635 R HN -0.154 nan 8.270 nan 0.000 0.439 636 P HA -0.113 nan 4.420 nan 0.000 0.263 636 P C 0.434 177.740 177.300 0.011 0.000 1.175 636 P CA 1.320 64.427 63.100 0.013 0.000 0.761 636 P CB 0.426 32.135 31.700 0.015 0.000 0.794 637 G N 1.748 110.561 108.800 0.022 0.000 2.157 637 G HA2 -0.243 3.718 3.960 0.002 0.000 0.248 637 G HA3 -0.243 3.718 3.960 0.002 0.000 0.248 637 G C 0.510 175.415 174.900 0.009 0.000 0.979 637 G CA -0.014 45.098 45.100 0.021 0.000 0.650 637 G HN 0.560 nan 8.290 nan 0.000 0.529 638 R N -1.213 119.287 120.500 0.001 0.000 2.792 638 R HA 0.584 4.925 4.340 0.002 0.000 0.100 638 R C 0.294 176.582 176.300 -0.020 0.000 0.904 638 R CA -0.710 55.381 56.100 -0.015 0.000 0.707 638 R CB -0.091 30.190 30.300 -0.032 0.000 0.663 638 R HN 0.127 nan 8.270 nan 0.000 0.354 639 L N 3.303 124.506 121.223 -0.033 0.000 2.387 639 L HA 0.172 4.513 4.340 0.002 0.000 0.267 639 L C 0.254 177.120 176.870 -0.007 0.000 1.197 639 L CA -0.058 54.758 54.840 -0.040 0.000 1.070 639 L CB 0.213 42.239 42.059 -0.054 0.000 1.349 639 L HN 0.458 nan 8.230 nan 0.000 0.422 640 D N 0.428 120.837 120.400 0.016 0.000 2.162 640 D HA -0.065 4.576 4.640 0.002 0.000 0.203 640 D C 0.561 176.896 176.300 0.058 0.000 0.967 640 D CA 1.039 55.062 54.000 0.038 0.000 0.840 640 D CB 0.495 41.328 40.800 0.054 0.000 0.972 640 D HN 0.512 nan 8.370 nan 0.000 0.482 641 Q N 1.575 121.417 119.800 0.071 0.000 2.406 641 Q HA 0.200 4.541 4.340 0.002 0.000 0.242 641 Q C 0.027 176.102 176.000 0.125 0.000 1.036 641 Q CA -0.220 55.645 55.803 0.105 0.000 0.904 641 Q CB 1.414 30.229 28.738 0.129 0.000 1.244 641 Q HN 0.134 nan 8.270 nan 0.000 0.478 642 L N 4.064 125.384 121.223 0.161 0.000 2.410 642 L HA 0.353 4.694 4.340 0.002 0.000 0.273 642 L C 0.292 177.374 176.870 0.352 0.000 1.152 642 L CA 0.321 55.327 54.840 0.276 0.000 0.855 642 L CB 0.134 42.349 42.059 0.260 0.000 1.129 642 L HN 0.557 nan 8.230 nan 0.000 0.463 643 I N 4.094 124.924 120.570 0.433 0.000 2.569 643 I HA 0.180 4.351 4.170 0.002 0.000 0.290 643 I C -1.018 175.154 176.117 0.091 0.000 1.088 643 I CA -0.846 60.654 61.300 0.335 0.000 1.047 643 I CB 2.449 40.701 38.000 0.420 0.000 1.237 643 I HN 0.347 nan 8.210 nan 0.000 0.421 644 Y N 7.512 127.637 120.300 -0.291 0.000 2.350 644 Y HA 0.524 5.075 4.550 0.002 0.000 0.340 644 Y C -0.734 174.944 175.900 -0.370 0.000 1.006 644 Y CA -0.921 56.738 58.100 -0.735 0.000 1.166 644 Y CB 0.781 38.974 38.460 -0.445 0.000 1.168 644 Y HN 0.356 nan 8.280 nan 0.000 0.502 645 I N 10.378 130.565 120.570 -0.639 0.000 2.307 645 I HA 0.326 4.497 4.170 0.002 0.000 0.287 645 I C -2.143 173.448 176.117 -0.877 0.000 1.054 645 I CA -2.439 58.488 61.300 -0.623 0.000 1.218 645 I CB 0.844 38.580 38.000 -0.439 0.000 1.398 645 I HN 0.489 nan 8.210 nan 0.000 0.475 646 P HA 0.262 nan 4.420 nan 0.000 0.281 646 P C -0.273 176.773 177.300 -0.425 0.000 1.281 646 P CA -0.711 61.823 63.100 -0.943 0.000 0.811 646 P CB 0.982 32.260 31.700 -0.703 0.000 1.154 647 L N 1.696 122.770 121.223 -0.249 0.000 2.506 647 L HA 0.118 4.459 4.340 0.002 0.000 0.281 647 L C -1.523 175.283 176.870 -0.106 0.000 1.228 647 L CA -0.714 54.047 54.840 -0.131 0.000 0.850 647 L CB -0.906 41.124 42.059 -0.049 0.000 1.110 647 L HN 0.358 nan 8.230 nan 0.000 0.496 648 P HA 0.108 nan 4.420 nan 0.000 0.276 648 P C -1.310 175.972 177.300 -0.031 0.000 1.230 648 P CA -0.582 62.484 63.100 -0.056 0.000 0.776 648 P CB 0.729 32.409 31.700 -0.033 0.000 0.888 649 D N 0.753 121.131 120.400 -0.037 0.000 2.423 649 D HA 0.035 4.676 4.640 0.002 0.000 0.255 649 D C 1.071 177.352 176.300 -0.031 0.000 1.174 649 D CA -0.402 53.581 54.000 -0.027 0.000 1.008 649 D CB 0.380 41.164 40.800 -0.026 0.000 1.101 649 D HN 0.130 nan 8.370 nan 0.000 0.516 650 E N 0.130 120.310 120.200 -0.033 0.000 2.239 650 E HA -0.346 4.005 4.350 0.002 0.000 0.240 650 E C 1.732 178.305 176.600 -0.045 0.000 1.079 650 E CA 2.523 58.896 56.400 -0.045 0.000 0.991 650 E CB -0.335 29.341 29.700 -0.039 0.000 0.863 650 E HN 0.549 nan 8.360 nan 0.000 0.491 651 K N -0.035 120.343 120.400 -0.038 0.000 2.025 651 K HA -0.008 4.313 4.320 0.002 0.000 0.207 651 K C 2.464 179.043 176.600 -0.036 0.000 1.049 651 K CA 1.344 57.610 56.287 -0.035 0.000 0.933 651 K CB -0.229 32.252 32.500 -0.031 0.000 0.714 651 K HN -0.031 nan 8.250 nan 0.000 0.438 652 S N 1.064 116.742 115.700 -0.037 0.000 2.370 652 S HA -0.143 4.328 4.470 0.002 0.000 0.226 652 S C 1.867 176.448 174.600 -0.032 0.000 1.033 652 S CA 1.238 59.416 58.200 -0.037 0.000 1.011 652 S CB -0.204 62.969 63.200 -0.045 0.000 0.852 652 S HN 0.267 nan 8.310 nan 0.000 0.457 653 R N 0.489 120.969 120.500 -0.034 0.000 2.103 653 R HA -0.101 4.240 4.340 0.002 0.000 0.242 653 R C 2.219 178.497 176.300 -0.036 0.000 1.142 653 R CA 1.452 57.532 56.100 -0.032 0.000 0.960 653 R CB -0.825 29.445 30.300 -0.050 0.000 0.858 653 R HN 0.291 nan 8.270 nan 0.000 0.439 654 V N 1.128 121.017 119.914 -0.042 0.000 2.233 654 V HA -0.307 3.814 4.120 0.002 0.000 0.247 654 V C 2.543 178.622 176.094 -0.026 0.000 1.050 654 V CA 2.101 64.378 62.300 -0.039 0.000 1.010 654 V CB -0.975 30.826 31.823 -0.037 0.000 0.637 654 V HN 0.434 nan 8.190 nan 0.000 0.444 655 A N -0.106 122.701 122.820 -0.022 0.000 1.892 655 A HA -0.236 4.085 4.320 0.002 0.000 0.218 655 A C 2.208 179.788 177.584 -0.007 0.000 1.188 655 A CA 2.321 54.350 52.037 -0.014 0.000 0.631 655 A CB -0.694 18.296 19.000 -0.017 0.000 0.822 655 A HN 0.529 nan 8.150 nan 0.000 0.447 656 I N -0.614 119.951 120.570 -0.007 0.000 2.208 656 I HA -0.282 3.889 4.170 0.002 0.000 0.245 656 I C 2.424 178.550 176.117 0.015 0.000 1.097 656 I CA 1.260 62.562 61.300 0.003 0.000 1.363 656 I CB -0.324 37.678 38.000 0.004 0.000 1.051 656 I HN 0.319 nan 8.210 nan 0.000 0.413 657 L N 0.298 121.528 121.223 0.011 0.000 2.056 657 L HA -0.200 4.141 4.340 0.002 0.000 0.207 657 L C 2.618 179.502 176.870 0.024 0.000 1.078 657 L CA 1.390 56.245 54.840 0.024 0.000 0.749 657 L CB -0.495 41.562 42.059 -0.004 0.000 0.901 657 L HN 0.159 nan 8.230 nan 0.000 0.433 658 K N 0.061 120.465 120.400 0.006 0.000 2.026 658 K HA -0.175 4.147 4.320 0.002 0.000 0.208 658 K C 2.232 178.843 176.600 0.018 0.000 1.048 658 K CA 1.481 57.773 56.287 0.009 0.000 0.929 658 K CB -0.345 32.154 32.500 -0.000 0.000 0.713 658 K HN 0.281 nan 8.250 nan 0.000 0.439 659 A N 2.038 124.868 122.820 0.016 0.000 1.883 659 A HA -0.215 4.107 4.320 0.002 0.000 0.217 659 A C 1.847 179.442 177.584 0.019 0.000 1.186 659 A CA 1.922 53.969 52.037 0.017 0.000 0.624 659 A CB -0.618 18.390 19.000 0.014 0.000 0.822 659 A HN 0.257 nan 8.150 nan 0.000 0.444 660 N N -0.730 117.986 118.700 0.027 0.000 2.453 660 N HA 0.014 4.755 4.740 0.002 0.000 0.183 660 N C 1.083 176.621 175.510 0.046 0.000 1.041 660 N CA 0.867 53.938 53.050 0.035 0.000 0.900 660 N CB -0.150 38.367 38.487 0.050 0.000 0.961 660 N HN 0.508 nan 8.380 nan 0.000 0.443 661 L N -1.022 120.232 121.223 0.052 0.000 2.766 661 L HA 0.281 4.622 4.340 0.002 0.000 0.242 661 L C 1.711 178.607 176.870 0.042 0.000 1.136 661 L CA -0.138 54.740 54.840 0.065 0.000 0.933 661 L CB 0.247 42.367 42.059 0.103 0.000 1.241 661 L HN -0.050 nan 8.230 nan 0.000 0.522 662 R N 1.213 121.730 120.500 0.028 0.000 2.140 662 R HA -0.188 4.153 4.340 0.002 0.000 0.250 662 R C 0.804 177.114 176.300 0.017 0.000 1.150 662 R CA 1.513 57.625 56.100 0.019 0.000 0.966 662 R CB -0.077 30.231 30.300 0.014 0.000 0.869 662 R HN 0.258 nan 8.270 nan 0.000 0.445 663 K N 0.230 120.639 120.400 0.014 0.000 2.969 663 K HA 0.207 4.528 4.320 0.002 0.000 0.222 663 K C -0.806 175.801 176.600 0.012 0.000 1.172 663 K CA -0.106 56.186 56.287 0.009 0.000 1.192 663 K CB 1.252 33.752 32.500 -0.000 0.000 1.111 663 K HN -0.034 nan 8.250 nan 0.000 0.457 664 S N 1.310 117.024 115.700 0.023 0.000 2.546 664 S HA 0.346 4.818 4.470 0.002 0.000 0.274 664 S C -2.763 171.860 174.600 0.039 0.000 1.121 664 S CA -1.227 56.991 58.200 0.030 0.000 0.887 664 S CB 1.971 65.197 63.200 0.044 0.000 1.094 664 S HN 0.062 nan 8.310 nan 0.000 0.474 665 P HA 0.184 nan 4.420 nan 0.000 0.244 665 P C -0.372 176.971 177.300 0.073 0.000 1.769 665 P CA -0.402 62.724 63.100 0.044 0.000 1.102 665 P CB -0.596 31.125 31.700 0.033 0.000 1.937 666 V N 0.041 120.004 119.914 0.082 0.000 2.470 666 V HA 0.530 4.651 4.120 0.002 0.000 0.276 666 V C 0.716 176.862 176.094 0.087 0.000 1.040 666 V CA -1.480 60.889 62.300 0.115 0.000 1.008 666 V CB -0.198 31.682 31.823 0.095 0.000 0.990 666 V HN 0.462 nan 8.190 nan 0.000 0.477 667 A N 4.371 127.258 122.820 0.112 0.000 2.531 667 A HA 0.209 4.530 4.320 0.002 0.000 0.236 667 A C 1.309 178.917 177.584 0.040 0.000 1.062 667 A CA 0.210 52.292 52.037 0.076 0.000 0.760 667 A CB -0.055 19.000 19.000 0.091 0.000 0.995 667 A HN 1.010 nan 8.150 nan 0.000 0.501 668 K N 1.087 121.501 120.400 0.022 0.000 2.057 668 K HA -0.171 4.150 4.320 0.002 0.000 0.207 668 K C 1.388 177.982 176.600 -0.010 0.000 1.049 668 K CA 1.701 57.990 56.287 0.005 0.000 0.931 668 K CB -0.133 32.368 32.500 0.002 0.000 0.714 668 K HN 0.907 nan 8.250 nan 0.000 0.440 669 D N 1.339 121.733 120.400 -0.011 0.000 2.117 669 D HA -0.115 4.526 4.640 0.002 0.000 0.197 669 D C 0.603 176.874 176.300 -0.048 0.000 0.987 669 D CA 0.519 54.502 54.000 -0.028 0.000 0.829 669 D CB -0.717 40.067 40.800 -0.027 0.000 0.961 669 D HN -0.106 nan 8.370 nan 0.000 0.460 670 V N 2.227 122.116 119.914 -0.042 0.000 2.621 670 V HA -0.118 4.003 4.120 0.002 0.000 0.300 670 V C 0.246 176.259 176.094 -0.135 0.000 1.031 670 V CA 0.608 62.850 62.300 -0.097 0.000 1.210 670 V CB -0.151 31.606 31.823 -0.110 0.000 0.864 670 V HN 0.204 nan 8.190 nan 0.000 0.477 671 D N 5.141 125.460 120.400 -0.135 0.000 2.412 671 D HA 0.295 4.936 4.640 0.002 0.000 0.224 671 D C 0.711 176.970 176.300 -0.069 0.000 1.093 671 D CA -0.288 53.662 54.000 -0.083 0.000 0.850 671 D CB 1.187 41.948 40.800 -0.065 0.000 1.046 671 D HN 0.391 nan 8.370 nan 0.000 0.507 672 L N 2.692 123.857 121.223 -0.097 0.000 2.131 672 L HA -0.026 4.315 4.340 0.002 0.000 0.206 672 L C 1.788 178.632 176.870 -0.044 0.000 1.087 672 L CA 0.530 55.305 54.840 -0.108 0.000 0.767 672 L CB -0.142 41.847 42.059 -0.117 0.000 0.917 672 L HN 0.304 nan 8.230 nan 0.000 0.441 673 E N 0.075 120.267 120.200 -0.013 0.000 2.219 673 E HA -0.250 4.101 4.350 0.002 0.000 0.198 673 E C 1.716 178.327 176.600 0.018 0.000 0.998 673 E CA 1.344 57.743 56.400 -0.003 0.000 0.818 673 E CB -0.287 29.418 29.700 0.009 0.000 0.741 673 E HN 0.416 nan 8.360 nan 0.000 0.477 674 F N -0.021 119.873 119.950 -0.092 0.000 2.147 674 F HA 0.060 4.588 4.527 0.002 0.000 0.291 674 F C 1.856 177.594 175.800 -0.103 0.000 1.093 674 F CA 0.705 58.654 58.000 -0.086 0.000 1.263 674 F CB -0.206 38.745 39.000 -0.081 0.000 1.036 674 F HN -0.060 nan 8.300 nan 0.000 0.481 675 L N 0.254 121.469 121.223 -0.013 0.000 2.089 675 L HA -0.311 4.030 4.340 0.002 0.000 0.213 675 L C 2.643 179.364 176.870 -0.248 0.000 1.079 675 L CA 1.433 56.187 54.840 -0.143 0.000 0.758 675 L CB -0.856 41.143 42.059 -0.100 0.000 0.891 675 L HN 0.357 nan 8.230 nan 0.000 0.433 676 A N -0.698 122.008 122.820 -0.191 0.000 1.902 676 A HA -0.193 4.128 4.320 0.002 0.000 0.217 676 A C 2.170 179.619 177.584 -0.225 0.000 1.181 676 A CA 1.359 53.288 52.037 -0.180 0.000 0.623 676 A CB -0.270 18.663 19.000 -0.112 0.000 0.818 676 A HN 0.214 nan 8.150 nan 0.000 0.443 677 K N -0.817 119.415 120.400 -0.280 0.000 2.211 677 K HA 0.018 4.339 4.320 0.002 0.000 0.203 677 K C 1.518 177.903 176.600 -0.358 0.000 1.050 677 K CA 0.810 56.917 56.287 -0.300 0.000 0.945 677 K CB -0.337 31.963 32.500 -0.333 0.000 0.732 677 K HN 0.383 nan 8.250 nan 0.000 0.451 678 M N 0.766 120.090 119.600 -0.461 0.000 2.595 678 M HA -0.011 4.471 4.480 0.002 0.000 0.248 678 M C 0.276 176.351 176.300 -0.375 0.000 1.119 678 M CA 0.554 55.600 55.300 -0.424 0.000 1.079 678 M CB -0.565 31.773 32.600 -0.437 0.000 1.472 678 M HN 0.001 nan 8.290 nan 0.000 0.501 679 T N -2.286 112.020 114.554 -0.414 0.000 2.841 679 T HA 0.556 4.907 4.350 0.002 0.000 0.283 679 T C 0.453 175.074 174.700 -0.131 0.000 1.000 679 T CA -0.829 60.904 62.100 -0.610 0.000 0.977 679 T CB 2.536 70.784 68.868 -1.034 0.000 0.979 679 T HN -0.016 nan 8.240 nan 0.000 0.446 680 N N 1.999 120.830 118.700 0.218 0.000 3.189 680 N HA 0.234 4.975 4.740 0.002 0.000 0.204 680 N C 2.001 177.663 175.510 0.254 0.000 1.231 680 N CA 0.543 53.711 53.050 0.197 0.000 1.130 680 N CB -0.399 38.152 38.487 0.108 0.000 1.393 680 N HN 0.832 nan 8.380 nan 0.000 0.540 681 G N 0.805 109.728 108.800 0.205 0.000 2.842 681 G HA2 -0.076 3.885 3.960 0.002 0.000 0.203 681 G HA3 -0.076 3.885 3.960 0.002 0.000 0.203 681 G C -0.198 174.725 174.900 0.040 0.000 1.172 681 G CA 0.093 45.247 45.100 0.089 0.000 0.843 681 G HN 0.101 nan 8.290 nan 0.000 0.516 682 F N 1.833 121.780 119.950 -0.004 0.000 2.445 682 F HA 0.340 4.868 4.527 0.002 0.000 0.359 682 F C 1.222 177.013 175.800 -0.015 0.000 1.101 682 F CA -0.669 57.330 58.000 -0.003 0.000 1.177 682 F CB 1.153 40.151 39.000 -0.004 0.000 1.110 682 F HN 0.068 nan 8.300 nan 0.000 0.522 683 S N 1.883 117.629 115.700 0.075 0.000 2.687 683 S HA 0.510 4.981 4.470 0.002 0.000 0.283 683 S C 1.315 175.955 174.600 0.066 0.000 1.170 683 S CA -0.382 57.838 58.200 0.033 0.000 1.008 683 S CB 1.459 64.646 63.200 -0.021 0.000 1.026 683 S HN 0.785 nan 8.310 nan 0.000 0.541 684 G N 1.209 110.024 108.800 0.025 0.000 2.529 684 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 684 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 684 G C 1.595 176.522 174.900 0.045 0.000 1.177 684 G CA 1.257 46.375 45.100 0.030 0.000 0.773 684 G HN 1.237 nan 8.290 nan 0.000 0.573 685 A N 1.322 124.158 122.820 0.026 0.000 1.869 685 A HA -0.207 4.114 4.320 0.002 0.000 0.218 685 A C 2.106 179.722 177.584 0.053 0.000 1.203 685 A CA 2.392 54.447 52.037 0.029 0.000 0.638 685 A CB -0.759 18.249 19.000 0.014 0.000 0.831 685 A HN 0.359 nan 8.150 nan 0.000 0.450 686 D N -0.252 120.180 120.400 0.053 0.000 2.190 686 D HA -0.144 4.497 4.640 0.002 0.000 0.200 686 D C 1.921 178.372 176.300 0.252 0.000 0.992 686 D CA 1.285 55.338 54.000 0.088 0.000 0.854 686 D CB -0.321 40.440 40.800 -0.066 0.000 0.936 686 D HN 0.509 nan 8.370 nan 0.000 0.462 687 L N 0.455 121.821 121.223 0.239 0.000 2.049 687 L HA -0.105 4.237 4.340 0.002 0.000 0.203 687 L C 2.591 179.552 176.870 0.153 0.000 1.074 687 L CA 1.044 56.013 54.840 0.215 0.000 0.749 687 L CB -0.729 41.416 42.059 0.143 0.000 0.907 687 L HN -0.041 nan 8.230 nan 0.000 0.439 688 T N -0.617 114.001 114.554 0.106 0.000 2.620 688 T HA -0.326 4.025 4.350 0.002 0.000 0.267 688 T C 1.732 176.476 174.700 0.074 0.000 1.044 688 T CA 2.071 64.217 62.100 0.076 0.000 1.161 688 T CB -0.301 68.596 68.868 0.048 0.000 0.862 688 T HN 0.267 nan 8.240 nan 0.000 0.438 689 E N 0.876 121.125 120.200 0.081 0.000 2.130 689 E HA -0.127 4.224 4.350 0.002 0.000 0.196 689 E C 1.926 178.572 176.600 0.076 0.000 0.998 689 E CA 1.239 57.679 56.400 0.066 0.000 0.806 689 E CB -0.608 29.134 29.700 0.071 0.000 0.738 689 E HN 0.622 nan 8.360 nan 0.000 0.459 690 I N -0.327 120.323 120.570 0.133 0.000 2.133 690 I HA -0.358 3.813 4.170 0.002 0.000 0.238 690 I C 2.477 178.628 176.117 0.057 0.000 1.074 690 I CA 1.149 62.534 61.300 0.142 0.000 1.342 690 I CB -0.490 37.642 38.000 0.220 0.000 1.053 690 I HN 0.229 nan 8.210 nan 0.000 0.404 691 C N 0.313 119.673 119.300 0.101 0.000 2.349 691 C HA -0.276 4.185 4.460 0.002 0.000 0.274 691 C C 2.824 177.749 174.990 -0.107 0.000 1.178 691 C CA 1.155 60.179 59.018 0.010 0.000 1.769 691 C CB -1.426 26.375 27.740 0.102 0.000 2.047 691 C HN 0.529 nan 8.230 nan 0.000 0.448 692 Q N 0.009 119.780 119.800 -0.049 0.000 2.133 692 Q HA -0.244 4.097 4.340 0.002 0.000 0.208 692 Q C 2.472 178.403 176.000 -0.115 0.000 0.991 692 Q CA 1.868 57.627 55.803 -0.073 0.000 0.867 692 Q CB -0.231 28.483 28.738 -0.041 0.000 0.911 692 Q HN 0.696 nan 8.270 nan 0.000 0.417 693 R N -0.098 120.338 120.500 -0.108 0.000 2.096 693 R HA -0.083 4.258 4.340 0.002 0.000 0.235 693 R C 2.299 178.484 176.300 -0.192 0.000 1.127 693 R CA 1.046 57.064 56.100 -0.137 0.000 0.968 693 R CB -0.434 29.805 30.300 -0.102 0.000 0.861 693 R HN 0.193 nan 8.270 nan 0.000 0.440 694 A N 1.271 123.924 122.820 -0.278 0.000 1.865 694 A HA -0.200 4.121 4.320 0.002 0.000 0.217 694 A C 2.459 179.801 177.584 -0.404 0.000 1.191 694 A CA 1.543 53.308 52.037 -0.453 0.000 0.623 694 A CB -1.017 17.332 19.000 -1.084 0.000 0.826 694 A HN 0.448 nan 8.150 nan 0.000 0.444 695 C N -0.704 118.404 119.300 -0.319 0.000 2.386 695 C HA -0.152 4.309 4.460 0.002 0.000 0.279 695 C C 2.712 177.561 174.990 -0.235 0.000 1.208 695 C CA 1.560 60.432 59.018 -0.243 0.000 1.747 695 C CB -1.172 26.475 27.740 -0.154 0.000 2.046 695 C HN 0.646 nan 8.230 nan 0.000 0.453 696 K N 0.057 120.345 120.400 -0.187 0.000 2.160 696 K HA -0.169 4.152 4.320 0.002 0.000 0.206 696 K C 1.792 178.283 176.600 -0.181 0.000 1.047 696 K CA 1.219 57.412 56.287 -0.157 0.000 0.930 696 K CB -0.268 32.151 32.500 -0.136 0.000 0.720 696 K HN 0.532 nan 8.250 nan 0.000 0.450 697 L N -0.242 120.841 121.223 -0.235 0.000 2.044 697 L HA -0.129 4.212 4.340 0.002 0.000 0.205 697 L C 2.513 179.151 176.870 -0.387 0.000 1.075 697 L CA 0.953 55.656 54.840 -0.228 0.000 0.747 697 L CB -0.445 41.530 42.059 -0.140 0.000 0.903 697 L HN 0.197 nan 8.230 nan 0.000 0.435 698 A N 0.403 122.804 122.820 -0.698 0.000 1.877 698 A HA -0.199 4.123 4.320 0.002 0.000 0.216 698 A C 2.166 179.596 177.584 -0.257 0.000 1.186 698 A CA 1.536 53.157 52.037 -0.693 0.000 0.620 698 A CB -0.686 17.959 19.000 -0.593 0.000 0.822 698 A HN 0.329 nan 8.150 nan 0.000 0.443 699 I N -0.724 119.729 120.570 -0.195 0.000 2.099 699 I HA -0.301 3.870 4.170 0.002 0.000 0.239 699 I C 2.731 178.798 176.117 -0.082 0.000 1.066 699 I CA 1.932 63.165 61.300 -0.111 0.000 1.324 699 I CB -0.364 37.578 38.000 -0.096 0.000 1.037 699 I HN 0.393 nan 8.210 nan 0.000 0.401 700 R N 0.834 121.281 120.500 -0.088 0.000 2.127 700 R HA -0.214 4.127 4.340 0.002 0.000 0.238 700 R C 2.111 178.394 176.300 -0.029 0.000 1.134 700 R CA 1.563 57.630 56.100 -0.054 0.000 0.975 700 R CB -0.207 30.059 30.300 -0.057 0.000 0.865 700 R HN 0.368 nan 8.270 nan 0.000 0.447 701 E N 0.091 120.274 120.200 -0.029 0.000 2.216 701 E HA -0.100 4.251 4.350 0.002 0.000 0.192 701 E C 1.727 178.344 176.600 0.028 0.000 0.988 701 E CA 1.002 57.424 56.400 0.036 0.000 0.834 701 E CB 0.127 29.916 29.700 0.150 0.000 0.772 701 E HN 0.339 nan 8.360 nan 0.000 0.479 702 S N 0.709 116.407 115.700 -0.003 0.000 2.311 702 S HA -0.070 4.401 4.470 0.002 0.000 0.209 702 S C 2.150 176.749 174.600 -0.003 0.000 1.029 702 S CA 0.808 59.008 58.200 0.000 0.000 0.968 702 S CB -0.444 62.747 63.200 -0.015 0.000 0.946 702 S HN 0.222 nan 8.310 nan 0.000 0.450 703 I N 1.878 122.440 120.570 -0.014 0.000 2.290 703 I HA -0.250 3.921 4.170 0.002 0.000 0.253 703 I C 2.731 178.845 176.117 -0.005 0.000 1.112 703 I CA 1.894 63.187 61.300 -0.011 0.000 1.377 703 I CB -0.501 37.488 38.000 -0.018 0.000 1.060 703 I HN 0.574 nan 8.210 nan 0.000 0.428 704 E N 0.906 121.105 120.200 -0.002 0.000 2.023 704 E HA -0.273 4.079 4.350 0.002 0.000 0.196 704 E C 2.349 178.953 176.600 0.007 0.000 1.003 704 E CA 2.058 58.461 56.400 0.004 0.000 0.809 704 E CB -0.017 29.689 29.700 0.010 0.000 0.755 704 E HN 0.560 nan 8.360 nan 0.000 0.449 705 S N 0.376 116.082 115.700 0.010 0.000 2.370 705 S HA -0.247 4.224 4.470 0.002 0.000 0.226 705 S C 1.733 176.337 174.600 0.007 0.000 1.033 705 S CA 1.555 59.761 58.200 0.011 0.000 1.011 705 S CB -0.477 62.732 63.200 0.015 0.000 0.852 705 S HN 0.341 nan 8.310 nan 0.000 0.457 706 E N 1.370 121.573 120.200 0.004 0.000 2.007 706 E HA -0.018 4.333 4.350 0.002 0.000 0.194 706 E C 0.993 177.594 176.600 0.002 0.000 0.999 706 E CA 0.974 57.375 56.400 0.002 0.000 0.811 706 E CB -0.366 29.334 29.700 0.000 0.000 0.762 706 E HN 0.474 nan 8.360 nan 0.000 0.450 729 P HA 0.791 nan 4.420 nan 0.000 0.270 729 P C -1.023 176.298 177.300 0.035 0.000 1.551 729 P CA 0.326 63.442 63.100 0.026 0.000 1.049 729 P CB 1.128 32.833 31.700 0.008 0.000 1.397 730 E N 2.426 122.662 120.200 0.060 0.000 2.287 730 E HA 0.279 4.630 4.350 0.002 0.000 0.274 730 E C -0.627 176.047 176.600 0.123 0.000 0.896 730 E CA -0.586 55.858 56.400 0.072 0.000 0.788 730 E CB 1.359 31.099 29.700 0.066 0.000 1.244 730 E HN 0.262 nan 8.360 nan 0.000 0.408 731 I N 4.272 124.912 120.570 0.116 0.000 2.578 731 I HA 0.087 4.258 4.170 0.002 0.000 0.286 731 I C 0.155 176.453 176.117 0.303 0.000 1.126 731 I CA 0.486 61.886 61.300 0.168 0.000 1.380 731 I CB -0.529 37.496 38.000 0.041 0.000 1.408 731 I HN 0.605 nan 8.210 nan 0.000 0.532 732 R N 5.755 126.506 120.500 0.418 0.000 2.923 732 R HA 0.518 4.859 4.340 0.002 0.000 0.252 732 R C 1.094 177.531 176.300 0.228 0.000 1.130 732 R CA -0.834 55.409 56.100 0.238 0.000 1.043 732 R CB 1.004 31.352 30.300 0.079 0.000 1.205 732 R HN 0.506 nan 8.270 nan 0.000 0.495 733 R N 0.573 121.154 120.500 0.135 0.000 2.196 733 R HA -0.278 4.064 4.340 0.002 0.000 0.244 733 R C 1.237 177.609 176.300 0.120 0.000 1.121 733 R CA 2.937 59.106 56.100 0.116 0.000 0.930 733 R CB -0.779 29.531 30.300 0.018 0.000 0.890 733 R HN 0.920 nan 8.270 nan 0.000 0.435 734 D N -1.422 118.968 120.400 -0.017 0.000 2.310 734 D HA -0.173 4.468 4.640 0.002 0.000 0.212 734 D C 1.520 177.820 176.300 -0.000 0.000 0.965 734 D CA 1.465 55.442 54.000 -0.039 0.000 0.879 734 D CB -0.566 40.161 40.800 -0.121 0.000 0.921 734 D HN 0.620 nan 8.370 nan 0.000 0.510 735 H N -0.404 118.710 119.070 0.073 0.000 2.307 735 H HA 0.010 4.567 4.556 0.002 0.000 0.303 735 H C 1.777 177.091 175.328 -0.023 0.000 1.073 735 H CA 1.071 57.115 56.048 -0.008 0.000 1.338 735 H CB -0.217 29.493 29.762 -0.086 0.000 1.389 735 H HN 0.014 nan 8.280 nan 0.000 0.503 736 F N 1.557 121.610 119.950 0.171 0.000 2.126 736 F HA -0.202 4.326 4.527 0.002 0.000 0.299 736 F C 2.366 178.231 175.800 0.108 0.000 1.096 736 F CA 1.451 59.522 58.000 0.117 0.000 1.255 736 F CB -0.226 38.828 39.000 0.090 0.000 0.997 736 F HN 0.237 nan 8.300 nan 0.000 0.479 737 E N -0.366 120.002 120.200 0.281 0.000 2.038 737 E HA -0.246 4.105 4.350 0.002 0.000 0.195 737 E C 2.152 178.854 176.600 0.169 0.000 1.000 737 E CA 1.324 57.836 56.400 0.185 0.000 0.803 737 E CB -0.333 29.436 29.700 0.115 0.000 0.750 737 E HN 0.385 nan 8.360 nan 0.000 0.448 738 E N 0.171 120.468 120.200 0.161 0.000 2.274 738 E HA -0.079 4.272 4.350 0.002 0.000 0.194 738 E C 1.857 178.602 176.600 0.241 0.000 0.996 738 E CA 0.517 57.025 56.400 0.180 0.000 0.840 738 E CB 0.143 29.939 29.700 0.159 0.000 0.772 738 E HN 0.183 nan 8.360 nan 0.000 0.491 739 A N 0.759 123.691 122.820 0.186 0.000 1.929 739 A HA -0.119 4.202 4.320 0.002 0.000 0.216 739 A C 2.057 179.799 177.584 0.263 0.000 1.176 739 A CA 0.830 52.969 52.037 0.171 0.000 0.628 739 A CB -0.256 18.765 19.000 0.035 0.000 0.816 739 A HN 0.164 nan 8.150 nan 0.000 0.444 740 M N -0.194 119.548 119.600 0.236 0.000 2.279 740 M HA -0.058 4.423 4.480 0.002 0.000 0.264 740 M C 1.719 178.128 176.300 0.182 0.000 1.062 740 M CA 0.989 56.414 55.300 0.207 0.000 1.099 740 M CB -1.115 31.587 32.600 0.170 0.000 1.394 740 M HN 0.305 nan 8.290 nan 0.000 0.426 741 R N -0.750 119.854 120.500 0.173 0.000 2.341 741 R HA -0.081 4.260 4.340 0.002 0.000 0.213 741 R C 0.234 176.390 176.300 -0.240 0.000 1.082 741 R CA 0.800 56.879 56.100 -0.034 0.000 1.017 741 R CB -0.372 29.869 30.300 -0.100 0.000 0.860 741 R HN 0.328 nan 8.270 nan 0.000 0.473 742 F N -0.689 119.307 119.950 0.078 0.000 2.810 742 F HA 0.368 4.896 4.527 0.002 0.000 0.353 742 F C 0.369 176.229 175.800 0.100 0.000 1.227 742 F CA -0.796 57.247 58.000 0.072 0.000 1.210 742 F CB 0.345 39.376 39.000 0.052 0.000 1.039 742 F HN -0.214 nan 8.300 nan 0.000 0.509 743 A N 1.336 124.323 122.820 0.277 0.000 2.362 743 A HA 0.679 5.000 4.320 0.002 0.000 0.276 743 A C 0.465 178.193 177.584 0.240 0.000 1.153 743 A CA -0.333 51.907 52.037 0.339 0.000 0.813 743 A CB 0.567 19.842 19.000 0.458 0.000 1.081 743 A HN 0.240 nan 8.150 nan 0.000 0.507 744 R N 1.109 121.658 120.500 0.083 0.000 2.797 744 R HA 0.567 4.908 4.340 0.002 0.000 0.251 744 R C -0.647 175.343 176.300 -0.516 0.000 1.107 744 R CA -0.696 55.340 56.100 -0.105 0.000 1.084 744 R CB 1.399 31.663 30.300 -0.061 0.000 1.205 744 R HN 0.815 nan 8.270 nan 0.000 0.515 745 R N -0.122 120.115 120.500 -0.438 0.000 2.409 745 R HA 0.171 4.512 4.340 0.002 0.000 0.313 745 R C 1.118 177.252 176.300 -0.277 0.000 0.953 745 R CA -0.239 55.512 56.100 -0.582 0.000 0.849 745 R CB 1.742 31.793 30.300 -0.416 0.000 1.171 745 R HN 0.784 nan 8.270 nan 0.000 0.458 746 S N 1.170 116.732 115.700 -0.230 0.000 2.387 746 S HA -0.041 4.430 4.470 0.002 0.000 0.226 746 S C 0.959 175.528 174.600 -0.051 0.000 1.026 746 S CA 0.280 58.420 58.200 -0.101 0.000 0.972 746 S CB 0.032 63.195 63.200 -0.062 0.000 0.814 746 S HN 0.281 nan 8.310 nan 0.000 0.477 747 V N 3.115 122.998 119.914 -0.052 0.000 2.407 747 V HA 0.611 4.732 4.120 0.002 0.000 0.278 747 V C 0.430 176.530 176.094 0.009 0.000 1.037 747 V CA -0.664 61.647 62.300 0.018 0.000 0.900 747 V CB 0.968 32.819 31.823 0.046 0.000 0.983 747 V HN 0.529 nan 8.190 nan 0.000 0.459 748 S N 1.631 117.350 115.700 0.031 0.000 2.610 748 S HA 0.235 4.706 4.470 0.002 0.000 0.273 748 S C 0.843 175.466 174.600 0.039 0.000 1.274 748 S CA -0.124 58.089 58.200 0.022 0.000 1.023 748 S CB 1.316 64.526 63.200 0.016 0.000 0.962 748 S HN 0.804 nan 8.310 nan 0.000 0.523 749 D N 2.461 122.878 120.400 0.028 0.000 2.172 749 D HA -0.255 4.386 4.640 0.002 0.000 0.196 749 D C 1.454 177.765 176.300 0.018 0.000 0.999 749 D CA 1.768 55.786 54.000 0.029 0.000 0.856 749 D CB -0.678 40.134 40.800 0.020 0.000 0.934 749 D HN 0.620 nan 8.370 nan 0.000 0.453 750 N N 1.204 119.907 118.700 0.004 0.000 2.018 750 N HA -0.165 4.576 4.740 0.002 0.000 0.196 750 N C 1.279 176.764 175.510 -0.041 0.000 1.043 750 N CA 1.622 54.660 53.050 -0.021 0.000 0.856 750 N CB -0.463 38.012 38.487 -0.019 0.000 1.042 750 N HN 0.274 nan 8.380 nan 0.000 0.423 751 D N 1.427 121.823 120.400 -0.006 0.000 2.106 751 D HA -0.122 4.519 4.640 0.002 0.000 0.191 751 D C 2.242 178.582 176.300 0.068 0.000 0.997 751 D CA 0.744 54.743 54.000 -0.003 0.000 0.834 751 D CB -0.519 40.355 40.800 0.123 0.000 0.956 751 D HN 0.309 nan 8.370 nan 0.000 0.448 752 I N 0.894 121.563 120.570 0.164 0.000 2.118 752 I HA -0.312 3.859 4.170 0.002 0.000 0.241 752 I C 2.704 178.891 176.117 0.117 0.000 1.070 752 I CA 1.310 62.746 61.300 0.226 0.000 1.327 752 I CB -0.282 37.797 38.000 0.132 0.000 1.034 752 I HN -0.068 nan 8.210 nan 0.000 0.405 753 R N 0.888 121.392 120.500 0.005 0.000 2.112 753 R HA -0.240 4.101 4.340 0.002 0.000 0.242 753 R C 2.367 178.543 176.300 -0.206 0.000 1.137 753 R CA 1.896 57.955 56.100 -0.069 0.000 0.944 753 R CB -0.404 29.854 30.300 -0.070 0.000 0.857 753 R HN 0.358 nan 8.270 nan 0.000 0.435 754 K N -0.514 119.680 120.400 -0.342 0.000 2.113 754 K HA -0.213 4.108 4.320 0.002 0.000 0.208 754 K C 2.001 177.886 176.600 -1.193 0.000 1.047 754 K CA 1.863 57.678 56.287 -0.787 0.000 0.928 754 K CB -0.240 31.785 32.500 -0.792 0.000 0.716 754 K HN 0.282 nan 8.250 nan 0.000 0.446 755 Y N 1.339 121.340 120.300 -0.498 0.000 2.242 755 Y HA -0.165 4.387 4.550 0.003 0.000 0.291 755 Y C 2.314 178.084 175.900 -0.218 0.000 1.137 755 Y CA 0.755 58.726 58.100 -0.215 0.000 1.181 755 Y CB 0.028 38.610 38.460 0.204 0.000 0.989 755 Y HN 0.060 nan 8.280 nan 0.000 0.527 756 E N 0.031 120.203 120.200 -0.047 0.000 2.118 756 E HA -0.195 4.156 4.350 0.002 0.000 0.195 756 E C 2.066 178.598 176.600 -0.114 0.000 0.992 756 E CA 1.324 57.676 56.400 -0.080 0.000 0.804 756 E CB -0.470 29.213 29.700 -0.028 0.000 0.741 756 E HN 0.561 nan 8.360 nan 0.000 0.458 757 M N -0.112 119.367 119.600 -0.203 0.000 2.067 757 M HA -0.060 4.421 4.480 0.002 0.000 0.260 757 M C 2.539 178.825 176.300 -0.023 0.000 1.069 757 M CA 1.427 56.635 55.300 -0.153 0.000 1.117 757 M CB -1.358 31.102 32.600 -0.233 0.000 1.334 757 M HN 0.042 nan 8.290 nan 0.000 0.407 758 F N 1.341 121.257 119.950 -0.056 0.000 2.069 758 F HA -0.201 4.326 4.527 0.001 0.000 0.298 758 F C 2.855 178.595 175.800 -0.100 0.000 1.113 758 F CA 0.788 58.737 58.000 -0.085 0.000 1.214 758 F CB -0.833 38.134 39.000 -0.056 0.000 0.978 758 F HN 0.220 nan 8.300 nan 0.000 0.474 759 A N -0.520 122.353 122.820 0.088 0.000 2.019 759 A HA -0.235 4.086 4.320 0.002 0.000 0.219 759 A C 2.130 179.707 177.584 -0.012 0.000 1.164 759 A CA 1.647 53.664 52.037 -0.033 0.000 0.644 759 A CB -0.769 17.959 19.000 -0.454 0.000 0.805 759 A HN 0.507 nan 8.150 nan 0.000 0.449 760 Q N -0.505 119.288 119.800 -0.012 0.000 1.969 760 Q HA -0.155 4.186 4.340 0.002 0.000 0.198 760 Q C 2.437 178.444 176.000 0.011 0.000 0.978 760 Q CA 2.452 58.254 55.803 -0.001 0.000 0.830 760 Q CB -0.317 28.416 28.738 -0.008 0.000 0.896 760 Q HN 0.790 nan 8.270 nan 0.000 0.431 761 T N -0.474 114.088 114.554 0.012 0.000 2.652 761 T HA -0.162 4.189 4.350 0.002 0.000 0.267 761 T C 1.979 176.677 174.700 -0.004 0.000 1.039 761 T CA 1.456 63.560 62.100 0.006 0.000 1.153 761 T CB -0.680 68.191 68.868 0.006 0.000 0.863 761 T HN 0.274 nan 8.240 nan 0.000 0.428 762 L N 0.588 121.797 121.223 -0.022 0.000 2.187 762 L HA -0.013 4.328 4.340 0.002 0.000 0.213 762 L C 1.938 178.820 176.870 0.020 0.000 1.100 762 L CA 1.035 55.839 54.840 -0.061 0.000 0.765 762 L CB -0.427 41.486 42.059 -0.243 0.000 0.904 762 L HN 0.414 nan 8.230 nan 0.000 0.437 763 Q N 0.000 119.836 119.800 0.061 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 763 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 763 Q CB 0.000 28.815 28.738 0.129 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481