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 2mpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDFHGYARSG IGWTGSGGEQ QcFQATGAQS KYRLGNEcET YAELKLGQEV DATA SEQUENCE WKEGDKSFYF DTNVAYSVNQ QNDWESTDPA FREANVQGKN LIEWLPGSTI DATA SEQUENCE WAGKRFYQRH DVHMIDFYYW DISGPGAGIE NIDLGFGKLS LAATRSTEAG DATA SEQUENCE GSYTFSSQNI YDEVKDTAND VFDVRLAGLQ TNPDGVLELG VDYGRANTTD DATA SEQUENCE GYKLADGASK DGWMFTAEHT QSMLKGYNKF VVQYATDAMT TQGKGQARGS DATA SEQUENCE DGSSSFTEXX XXXXKINYAN KVINNNGNMW RILDHGAISL GDKWDLMYVG DATA SEQUENCE MYQNIDWDNN LGTEWWTVGV RPMYKWTPIM STLLEVGYDN VKSQQTGDRN DATA SEQUENCE NQYKITLAQQ WQAGDSIWSR PAIRIFATYA KWDEKWGYIK DGDNISRYAA DATA SEQUENCE ATNSGISTNS RGDSDEWTFG AQMEIWW 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.153 176.094 0.098 0.000 1.182 1 V CA 0.000 62.346 62.300 0.076 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 D N 5.639 126.112 120.400 0.122 0.000 2.249 2 D HA 0.412 5.052 4.640 -0.000 0.000 0.246 2 D C -0.794 175.557 176.300 0.085 0.000 1.114 2 D CA 0.281 54.339 54.000 0.097 0.000 0.854 2 D CB 1.586 42.531 40.800 0.242 0.000 1.132 2 D HN 0.405 nan 8.370 nan 0.000 0.461 3 F N 4.222 124.041 119.950 -0.218 0.000 2.426 3 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 3 F C -0.634 175.051 175.800 -0.191 0.000 1.124 3 F CA -0.402 57.573 58.000 -0.042 0.000 1.008 3 F CB 0.586 39.651 39.000 0.109 0.000 1.139 3 F HN 0.261 nan 8.300 nan 0.000 0.452 4 H N 2.621 121.583 119.070 -0.180 0.000 2.960 4 H HA 0.832 5.388 4.556 0.000 0.000 0.338 4 H C 0.035 174.582 175.328 -1.302 0.000 1.261 4 H CA -0.531 55.033 56.048 -0.807 0.000 1.136 4 H CB 1.679 31.199 29.762 -0.403 0.000 1.875 4 H HN 0.827 nan 8.280 nan 0.000 0.550 5 G N -0.557 107.239 108.800 -1.674 0.000 2.368 5 G HA2 0.259 4.219 3.960 -0.000 0.000 0.269 5 G HA3 0.259 4.219 3.960 -0.000 0.000 0.269 5 G C -2.372 171.874 174.900 -1.091 0.000 1.291 5 G CA -0.572 43.720 45.100 -1.348 0.000 0.903 5 G HN 0.567 nan 8.290 nan 0.000 0.483 6 Y N -0.058 119.908 120.300 -0.556 0.000 2.581 6 Y HA 0.765 5.315 4.550 0.000 0.000 0.337 6 Y C -0.794 175.317 175.900 0.352 0.000 1.108 6 Y CA 0.019 58.175 58.100 0.093 0.000 1.033 6 Y CB 1.852 40.447 38.460 0.226 0.000 1.318 6 Y HN 1.858 nan 8.280 nan 0.000 0.459 7 A N 4.761 127.294 122.820 -0.478 0.000 2.577 7 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 7 A C -1.843 175.518 177.584 -0.372 0.000 1.060 7 A CA -0.887 51.033 52.037 -0.195 0.000 0.697 7 A CB 1.607 20.674 19.000 0.112 0.000 1.281 7 A HN 0.961 nan 8.150 nan 0.000 0.402 8 R N 0.048 120.515 120.500 -0.055 0.000 2.651 8 R HA 0.903 5.243 4.340 -0.000 0.000 0.278 8 R C -0.983 175.369 176.300 0.087 0.000 1.010 8 R CA -0.405 55.720 56.100 0.041 0.000 0.896 8 R CB 2.008 32.426 30.300 0.196 0.000 1.211 8 R HN 1.018 nan 8.270 nan 0.000 0.456 9 S N 0.568 116.306 115.700 0.064 0.000 2.542 9 S HA 0.822 5.292 4.470 -0.000 0.000 0.276 9 S C -1.218 173.414 174.600 0.055 0.000 1.148 9 S CA 0.076 58.307 58.200 0.052 0.000 0.886 9 S CB 1.798 65.011 63.200 0.021 0.000 1.109 9 S HN 1.128 nan 8.310 nan 0.000 0.458 10 G N 1.791 110.616 108.800 0.041 0.000 2.561 10 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 10 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 10 G C -2.034 172.848 174.900 -0.030 0.000 1.292 10 G CA -0.363 44.765 45.100 0.047 0.000 0.811 10 G HN 1.002 nan 8.290 nan 0.000 0.482 11 I N -0.237 120.285 120.570 -0.080 0.000 2.656 11 I HA 0.758 4.928 4.170 -0.000 0.000 0.292 11 I C -0.149 175.689 176.117 -0.466 0.000 1.144 11 I CA -0.581 60.537 61.300 -0.302 0.000 1.038 11 I CB 2.019 39.822 38.000 -0.328 0.000 1.244 11 I HN 1.015 nan 8.210 nan 0.000 0.420 12 G N 5.935 114.308 108.800 -0.711 0.000 2.695 12 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 12 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 12 G C -2.336 171.964 174.900 -1.000 0.000 1.410 12 G CA -0.498 44.199 45.100 -0.672 0.000 0.844 12 G HN 0.557 nan 8.290 nan 0.000 0.478 13 W N -0.017 120.914 121.300 -0.614 0.000 2.936 13 W HA 0.500 5.160 4.660 -0.000 0.000 0.338 13 W C -0.689 175.401 176.519 -0.716 0.000 1.121 13 W CA -0.585 56.333 57.345 -0.712 0.000 1.209 13 W CB 2.511 31.353 29.460 -1.031 0.000 1.420 13 W HN 0.417 nan 8.180 nan 0.000 0.516 14 T N 1.295 115.719 114.554 -0.217 0.000 2.799 14 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 14 T C 1.291 175.820 174.700 -0.285 0.000 0.973 14 T CA 0.038 62.022 62.100 -0.194 0.000 1.035 14 T CB 1.702 70.538 68.868 -0.054 0.000 0.932 14 T HN 0.623 nan 8.240 nan 0.000 0.469 15 G N 2.057 110.461 108.800 -0.661 0.000 2.505 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 15 G C 1.701 176.532 174.900 -0.115 0.000 1.145 15 G CA 1.294 45.864 45.100 -0.884 0.000 0.761 15 G HN 0.759 nan 8.290 nan 0.000 0.571 16 S N -0.633 115.051 115.700 -0.026 0.000 2.561 16 S HA 0.458 4.928 4.470 -0.000 0.000 0.225 16 S C 0.952 175.595 174.600 0.071 0.000 0.977 16 S CA 0.646 58.897 58.200 0.085 0.000 0.926 16 S CB 0.060 63.326 63.200 0.110 0.000 0.769 16 S HN 1.567 nan 8.310 nan 0.000 0.533 17 G N -1.054 107.772 108.800 0.045 0.000 2.326 17 G HA2 0.518 4.478 3.960 -0.000 0.000 0.478 17 G HA3 0.518 4.478 3.960 -0.000 0.000 0.478 17 G C 0.013 174.940 174.900 0.046 0.000 1.551 17 G CA -0.384 44.752 45.100 0.061 0.000 0.946 17 G HN 1.527 nan 8.290 nan 0.000 0.671 18 G N 0.297 109.137 108.800 0.066 0.000 2.698 18 G HA2 0.248 4.208 3.960 -0.000 0.000 0.233 18 G HA3 0.248 4.208 3.960 -0.000 0.000 0.233 18 G C 0.234 175.124 174.900 -0.017 0.000 1.352 18 G CA 0.788 45.910 45.100 0.036 0.000 0.879 18 G HN 1.886 nan 8.290 nan 0.000 0.567 19 E N 0.263 120.410 120.200 -0.089 0.000 2.447 19 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 19 E C 1.027 177.509 176.600 -0.197 0.000 1.196 19 E CA 0.400 56.677 56.400 -0.204 0.000 0.995 19 E CB 0.285 29.883 29.700 -0.170 0.000 0.974 19 E HN 0.774 nan 8.360 nan 0.000 0.465 20 Q N 0.471 120.114 119.800 -0.261 0.000 2.392 20 Q HA -0.014 4.326 4.340 -0.000 0.000 0.262 20 Q C -0.724 175.165 176.000 -0.185 0.000 1.003 20 Q CA 0.203 55.886 55.803 -0.201 0.000 0.888 20 Q CB 0.536 29.171 28.738 -0.170 0.000 1.260 20 Q HN 0.431 nan 8.270 nan 0.000 0.435 21 Q N 1.552 121.216 119.800 -0.227 0.000 2.377 21 Q HA 0.465 4.805 4.340 -0.000 0.000 0.271 21 Q C -1.474 174.073 176.000 -0.756 0.000 1.077 21 Q CA -0.823 54.765 55.803 -0.357 0.000 0.820 21 Q CB 2.399 30.998 28.738 -0.231 0.000 1.347 21 Q HN 0.674 nan 8.270 nan 0.000 0.444 22 c N 1.852 120.029 118.600 -0.705 0.000 2.376 22 c HA 0.621 5.191 4.570 -0.000 0.000 0.335 22 c C -0.934 172.655 174.090 -0.835 0.000 1.229 22 c CA -0.678 55.187 56.329 -0.774 0.000 1.867 22 c CB -0.082 42.217 42.510 -0.352 0.000 2.319 22 c HN 0.632 nan 8.230 nan 0.000 0.515 23 F N 2.363 122.259 119.950 -0.090 0.000 2.388 23 F HA 0.586 5.113 4.527 -0.000 0.000 0.358 23 F C 0.225 175.939 175.800 -0.143 0.000 1.122 23 F CA -0.417 57.478 58.000 -0.174 0.000 1.056 23 F CB 0.675 39.600 39.000 -0.125 0.000 1.155 23 F HN 0.513 nan 8.300 nan 0.000 0.461 24 Q N 2.217 121.971 119.800 -0.076 0.000 2.323 24 Q HA 0.762 5.102 4.340 -0.000 0.000 0.271 24 Q C -1.126 174.768 176.000 -0.177 0.000 1.048 24 Q CA -0.997 54.751 55.803 -0.092 0.000 0.792 24 Q CB 2.211 30.879 28.738 -0.116 0.000 1.280 24 Q HN 0.845 nan 8.270 nan 0.000 0.441 25 A N 2.865 125.596 122.820 -0.148 0.000 2.492 25 A HA 0.262 4.582 4.320 -0.000 0.000 0.254 25 A C -0.006 177.404 177.584 -0.289 0.000 1.091 25 A CA 0.043 51.955 52.037 -0.210 0.000 0.768 25 A CB 0.173 19.091 19.000 -0.136 0.000 1.028 25 A HN 0.753 nan 8.150 nan 0.000 0.498 26 T N 2.271 116.613 114.554 -0.353 0.000 2.831 26 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 26 T C 1.562 175.981 174.700 -0.468 0.000 0.981 26 T CA 1.497 63.361 62.100 -0.393 0.000 1.174 26 T CB 0.357 68.917 68.868 -0.513 0.000 0.929 26 T HN 1.939 nan 8.240 nan 0.000 0.532 27 G N 2.234 110.904 108.800 -0.217 0.000 2.254 27 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.225 27 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.225 27 G C 0.281 174.977 174.900 -0.340 0.000 1.003 27 G CA -0.150 44.919 45.100 -0.051 0.000 0.622 27 G HN 1.144 nan 8.290 nan 0.000 0.507 28 A N 0.238 122.703 122.820 -0.592 0.000 2.354 28 A HA 0.699 5.019 4.320 -0.000 0.000 0.269 28 A C 0.948 177.998 177.584 -0.890 0.000 1.109 28 A CA 0.547 51.845 52.037 -1.231 0.000 0.800 28 A CB 0.455 18.913 19.000 -0.903 0.000 1.045 28 A HN 0.411 nan 8.150 nan 0.000 0.489 29 Q N 0.509 119.600 119.800 -1.182 0.000 2.365 29 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 29 Q C 0.222 176.215 176.000 -0.012 0.000 0.929 29 Q CA 0.615 56.220 55.803 -0.329 0.000 0.948 29 Q CB -0.022 28.753 28.738 0.062 0.000 1.043 29 Q HN 0.885 nan 8.270 nan 0.000 0.505 30 S N -0.245 115.413 115.700 -0.070 0.000 2.703 30 S HA 0.621 5.091 4.470 -0.000 0.000 0.273 30 S C -1.493 173.112 174.600 0.007 0.000 1.178 30 S CA -1.118 57.129 58.200 0.078 0.000 0.838 30 S CB 1.743 65.064 63.200 0.202 0.000 1.178 30 S HN 0.191 nan 8.310 nan 0.000 0.494 31 K N -0.571 119.806 120.400 -0.038 0.000 2.555 31 K HA 0.551 4.871 4.320 -0.000 0.000 0.279 31 K C -2.024 174.491 176.600 -0.141 0.000 0.986 31 K CA -1.018 55.253 56.287 -0.026 0.000 0.880 31 K CB 0.720 33.230 32.500 0.017 0.000 1.474 31 K HN 0.563 nan 8.250 nan 0.000 0.433 32 Y N 2.205 122.560 120.300 0.092 0.000 2.531 32 Y HA 0.103 4.653 4.550 -0.000 0.000 0.347 32 Y C 1.696 177.627 175.900 0.050 0.000 1.024 32 Y CA -0.122 58.027 58.100 0.082 0.000 1.306 32 Y CB 1.065 39.597 38.460 0.119 0.000 1.149 32 Y HN 0.688 nan 8.280 nan 0.000 0.527 33 R N 2.318 122.853 120.500 0.058 0.000 2.115 33 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 33 R C 0.352 176.656 176.300 0.007 0.000 1.100 33 R CA 0.412 56.521 56.100 0.015 0.000 0.980 33 R CB -0.129 30.148 30.300 -0.038 0.000 0.875 33 R HN 0.519 nan 8.270 nan 0.000 0.445 34 L N 2.917 124.168 121.223 0.048 0.000 2.700 34 L HA -0.031 4.309 4.340 -0.000 0.000 0.276 34 L C 0.327 177.105 176.870 -0.153 0.000 1.200 34 L CA 1.642 56.480 54.840 -0.003 0.000 0.951 34 L CB 0.058 42.166 42.059 0.080 0.000 1.226 34 L HN 0.865 nan 8.230 nan 0.000 0.489 35 G N 3.801 112.310 108.800 -0.484 0.000 2.305 35 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.287 35 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.287 35 G C 0.362 174.945 174.900 -0.529 0.000 1.036 35 G CA 0.775 45.123 45.100 -1.253 0.000 0.887 35 G HN 0.823 nan 8.290 nan 0.000 0.505 36 N N -0.271 118.270 118.700 -0.265 0.000 2.527 36 N HA 0.168 4.908 4.740 -0.000 0.000 0.279 36 N C -0.569 174.877 175.510 -0.106 0.000 1.571 36 N CA -0.125 52.859 53.050 -0.110 0.000 0.858 36 N CB 0.606 39.108 38.487 0.024 0.000 1.422 36 N HN 0.553 nan 8.380 nan 0.000 0.491 37 E N -0.261 119.874 120.200 -0.108 0.000 2.199 37 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 37 E C -0.463 176.111 176.600 -0.044 0.000 0.882 37 E CA -0.572 55.797 56.400 -0.052 0.000 0.759 37 E CB 1.503 31.204 29.700 0.002 0.000 1.148 37 E HN 0.205 nan 8.360 nan 0.000 0.412 38 c N 3.130 121.699 118.600 -0.052 0.000 2.863 38 c HA 0.171 4.741 4.570 -0.000 0.000 0.284 38 c C -0.016 174.059 174.090 -0.026 0.000 1.426 38 c CA -0.317 55.976 56.329 -0.059 0.000 1.782 38 c CB -0.990 41.454 42.510 -0.111 0.000 2.554 38 c HN 0.624 nan 8.230 nan 0.000 0.566 39 E N -0.714 119.497 120.200 0.019 0.000 2.429 39 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 39 E C -1.435 175.227 176.600 0.104 0.000 0.953 39 E CA -0.374 56.058 56.400 0.054 0.000 0.787 39 E CB 0.968 30.713 29.700 0.074 0.000 1.307 39 E HN -0.075 nan 8.360 nan 0.000 0.458 40 T N 1.842 116.462 114.554 0.109 0.000 2.733 40 T HA 0.364 4.714 4.350 -0.000 0.000 0.294 40 T C -1.395 173.432 174.700 0.212 0.000 0.956 40 T CA -0.234 61.941 62.100 0.125 0.000 0.987 40 T CB -0.321 68.581 68.868 0.056 0.000 0.920 40 T HN 0.367 nan 8.240 nan 0.000 0.470 41 Y N 2.600 122.990 120.300 0.150 0.000 2.425 41 Y HA 0.658 5.208 4.550 0.000 0.000 0.344 41 Y C -0.869 175.193 175.900 0.269 0.000 0.969 41 Y CA -0.986 57.242 58.100 0.213 0.000 1.052 41 Y CB 1.264 39.873 38.460 0.248 0.000 1.215 41 Y HN 0.718 nan 8.280 nan 0.000 0.451 42 A N 4.988 127.557 122.820 -0.419 0.000 2.488 42 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 42 A C -1.673 175.821 177.584 -0.151 0.000 1.044 42 A CA -0.846 51.128 52.037 -0.105 0.000 0.693 42 A CB 1.414 20.454 19.000 0.068 0.000 1.272 42 A HN 0.763 nan 8.150 nan 0.000 0.402 43 E N 1.733 121.973 120.200 0.066 0.000 2.165 43 E HA 0.508 4.858 4.350 -0.000 0.000 0.266 43 E C -1.347 175.342 176.600 0.148 0.000 0.889 43 E CA -0.441 56.009 56.400 0.083 0.000 0.756 43 E CB 1.985 31.758 29.700 0.123 0.000 1.131 43 E HN 0.562 nan 8.360 nan 0.000 0.411 44 L N 3.678 125.040 121.223 0.232 0.000 2.294 44 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 44 L C -0.241 176.761 176.870 0.219 0.000 1.015 44 L CA -0.637 54.416 54.840 0.356 0.000 0.831 44 L CB 0.847 43.201 42.059 0.493 0.000 1.217 44 L HN 0.291 nan 8.230 nan 0.000 0.420 45 K N 5.190 125.675 120.400 0.143 0.000 2.235 45 K HA 0.678 4.998 4.320 -0.000 0.000 0.266 45 K C -1.030 175.691 176.600 0.202 0.000 0.980 45 K CA -0.504 55.823 56.287 0.068 0.000 0.849 45 K CB 2.264 34.734 32.500 -0.050 0.000 1.098 45 K HN 0.465 nan 8.250 nan 0.000 0.445 46 L N 2.415 123.709 121.223 0.119 0.000 2.372 46 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 46 L C 0.110 176.968 176.870 -0.021 0.000 0.989 46 L CA -0.639 54.277 54.840 0.127 0.000 0.841 46 L CB 1.876 44.010 42.059 0.125 0.000 1.225 46 L HN 0.800 nan 8.230 nan 0.000 0.414 47 G N 2.101 110.910 108.800 0.015 0.000 2.818 47 G HA2 0.741 4.701 3.960 -0.000 0.000 0.286 47 G HA3 0.741 4.701 3.960 -0.000 0.000 0.286 47 G C -1.846 172.975 174.900 -0.131 0.000 1.364 47 G CA -0.323 44.688 45.100 -0.150 0.000 0.938 47 G HN 0.435 nan 8.290 nan 0.000 0.490 48 Q N -0.908 118.598 119.800 -0.490 0.000 2.574 48 Q HA 0.210 4.550 4.340 -0.000 0.000 0.265 48 Q C -1.701 174.037 176.000 -0.437 0.000 0.975 48 Q CA -0.566 55.083 55.803 -0.256 0.000 0.923 48 Q CB 2.291 31.023 28.738 -0.010 0.000 1.518 48 Q HN 0.614 nan 8.270 nan 0.000 0.401 49 E N 2.617 122.814 120.200 -0.005 0.000 2.003 49 E HA 0.168 4.518 4.350 -0.000 0.000 0.279 49 E C 0.661 177.359 176.600 0.163 0.000 1.132 49 E CA -0.086 56.438 56.400 0.207 0.000 0.888 49 E CB 0.698 30.594 29.700 0.327 0.000 1.056 49 E HN 0.516 nan 8.360 nan 0.000 0.399 50 V N 2.611 122.635 119.914 0.183 0.000 3.306 50 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 50 V C 0.170 176.454 176.094 0.317 0.000 1.149 50 V CA -0.041 62.369 62.300 0.184 0.000 1.143 50 V CB -0.858 31.027 31.823 0.103 0.000 0.767 50 V HN 0.648 nan 8.190 nan 0.000 0.476 51 W N 0.248 121.640 121.300 0.153 0.000 3.707 51 W HA 0.634 5.294 4.660 -0.000 0.000 0.294 51 W C -1.196 175.440 176.519 0.195 0.000 1.248 51 W CA -0.782 56.662 57.345 0.166 0.000 1.217 51 W CB 1.313 30.889 29.460 0.193 0.000 1.306 51 W HN -0.100 nan 8.180 nan 0.000 0.532 52 K N 4.123 124.284 120.400 -0.399 0.000 2.543 52 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 52 K C -1.766 174.319 176.600 -0.858 0.000 0.934 52 K CA -0.539 55.471 56.287 -0.462 0.000 0.810 52 K CB 2.150 34.555 32.500 -0.157 0.000 1.315 52 K HN 0.547 nan 8.250 nan 0.000 0.433 53 E N 3.110 122.837 120.200 -0.788 0.000 2.551 53 E HA 0.332 4.681 4.350 -0.000 0.000 0.321 53 E C -0.156 176.285 176.600 -0.266 0.000 0.975 53 E CA 0.278 56.331 56.400 -0.578 0.000 0.784 53 E CB 0.823 30.065 29.700 -0.762 0.000 1.493 53 E HN 0.931 nan 8.360 nan 0.000 0.385 54 G N 4.027 112.727 108.800 -0.168 0.000 2.527 54 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.262 54 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.262 54 G C 0.393 175.251 174.900 -0.070 0.000 1.153 54 G CA 0.258 45.307 45.100 -0.086 0.000 0.954 54 G HN 0.589 nan 8.290 nan 0.000 0.552 55 D N 1.729 122.105 120.400 -0.040 0.000 2.350 55 D HA 0.117 4.757 4.640 -0.000 0.000 0.213 55 D C 0.881 177.170 176.300 -0.019 0.000 1.031 55 D CA 0.573 54.556 54.000 -0.029 0.000 0.861 55 D CB 0.308 41.096 40.800 -0.020 0.000 0.926 55 D HN 0.410 nan 8.370 nan 0.000 0.520 56 K N 0.967 121.364 120.400 -0.004 0.000 2.143 56 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 56 K C 0.163 176.821 176.600 0.096 0.000 1.001 56 K CA -0.279 56.047 56.287 0.066 0.000 0.915 56 K CB 1.650 34.278 32.500 0.214 0.000 1.047 56 K HN -0.079 nan 8.250 nan 0.000 0.458 57 S N 1.329 117.103 115.700 0.123 0.000 2.588 57 S HA 0.608 5.078 4.470 -0.000 0.000 0.269 57 S C -1.411 173.269 174.600 0.132 0.000 1.157 57 S CA -1.036 57.314 58.200 0.251 0.000 0.824 57 S CB 0.696 63.989 63.200 0.154 0.000 1.126 57 S HN 0.361 nan 8.310 nan 0.000 0.464 58 F N 1.366 121.548 119.950 0.387 0.000 2.507 58 F HA 0.567 5.094 4.527 -0.000 0.000 0.328 58 F C -0.790 175.181 175.800 0.285 0.000 1.136 58 F CA -0.577 57.590 58.000 0.277 0.000 0.930 58 F CB 1.727 40.843 39.000 0.193 0.000 1.166 58 F HN 0.770 nan 8.300 nan 0.000 0.436 59 Y N 4.454 124.940 120.300 0.311 0.000 2.352 59 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 59 Y C -1.477 174.598 175.900 0.291 0.000 0.992 59 Y CA -1.505 56.740 58.100 0.242 0.000 1.100 59 Y CB 1.202 39.735 38.460 0.122 0.000 1.192 59 Y HN 0.470 nan 8.280 nan 0.000 0.458 60 F N 5.987 125.688 119.950 -0.416 0.000 2.458 60 F HA 0.524 5.051 4.527 -0.000 0.000 0.336 60 F C -1.314 174.309 175.800 -0.294 0.000 1.114 60 F CA -0.759 57.115 58.000 -0.210 0.000 0.987 60 F CB 1.048 39.957 39.000 -0.152 0.000 1.130 60 F HN 0.542 nan 8.300 nan 0.000 0.458 61 D N 2.850 122.817 120.400 -0.720 0.000 2.671 61 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 61 D C -1.062 174.800 176.300 -0.730 0.000 1.114 61 D CA -0.018 53.635 54.000 -0.577 0.000 0.858 61 D CB 2.356 43.096 40.800 -0.101 0.000 1.544 61 D HN 0.705 nan 8.370 nan 0.000 0.471 62 T N 0.164 114.393 114.554 -0.542 0.000 2.887 62 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 62 T C -0.986 173.505 174.700 -0.348 0.000 1.087 62 T CA -0.870 60.968 62.100 -0.436 0.000 1.009 62 T CB 1.761 70.482 68.868 -0.246 0.000 1.203 62 T HN 0.253 nan 8.240 nan 0.000 0.518 63 N N 0.127 118.585 118.700 -0.403 0.000 2.600 63 N HA 0.395 5.135 4.740 -0.000 0.000 0.272 63 N C -2.106 173.249 175.510 -0.258 0.000 1.095 63 N CA -0.401 52.454 53.050 -0.325 0.000 0.993 63 N CB 2.158 40.331 38.487 -0.522 0.000 1.603 63 N HN 0.645 nan 8.380 nan 0.000 0.526 64 V N 1.879 121.754 119.914 -0.065 0.000 2.444 64 V HA 0.836 4.956 4.120 -0.000 0.000 0.294 64 V C 0.061 176.076 176.094 -0.132 0.000 1.022 64 V CA -0.827 61.445 62.300 -0.048 0.000 0.850 64 V CB 1.126 32.990 31.823 0.069 0.000 0.992 64 V HN 0.801 nan 8.190 nan 0.000 0.426 65 A N 4.906 127.586 122.820 -0.234 0.000 2.324 65 A HA 0.904 5.224 4.320 -0.000 0.000 0.330 65 A C -1.421 175.911 177.584 -0.419 0.000 1.165 65 A CA -0.375 51.527 52.037 -0.225 0.000 0.813 65 A CB 0.758 19.739 19.000 -0.032 0.000 1.197 65 A HN 0.725 nan 8.150 nan 0.000 0.484 66 Y N 0.330 120.511 120.300 -0.199 0.000 2.425 66 Y HA 0.641 5.191 4.550 0.000 0.000 0.344 66 Y C 0.435 176.262 175.900 -0.121 0.000 0.969 66 Y CA -0.512 57.520 58.100 -0.113 0.000 1.052 66 Y CB 2.612 41.019 38.460 -0.088 0.000 1.215 66 Y HN 0.565 nan 8.280 nan 0.000 0.451 67 S N 2.897 118.700 115.700 0.172 0.000 2.733 67 S HA 0.780 5.250 4.470 -0.000 0.000 0.294 67 S C -1.344 173.342 174.600 0.144 0.000 1.149 67 S CA -0.568 57.766 58.200 0.224 0.000 1.034 67 S CB 0.192 63.571 63.200 0.298 0.000 1.015 67 S HN 0.615 nan 8.310 nan 0.000 0.486 68 V N 2.928 122.911 119.914 0.114 0.000 3.040 68 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 68 V C 0.208 176.332 176.094 0.049 0.000 1.115 68 V CA -1.006 61.331 62.300 0.062 0.000 0.998 68 V CB 2.000 33.838 31.823 0.025 0.000 1.042 68 V HN 0.730 nan 8.190 nan 0.000 0.433 69 N N 1.303 120.018 118.700 0.025 0.000 2.383 69 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 69 N C 0.729 176.233 175.510 -0.011 0.000 1.141 69 N CA 0.797 53.851 53.050 0.007 0.000 0.851 69 N CB -0.064 38.422 38.487 -0.002 0.000 0.976 69 N HN 1.038 nan 8.380 nan 0.000 0.465 70 Q N -0.291 119.504 119.800 -0.008 0.000 2.423 70 Q HA -0.276 4.064 4.340 -0.000 0.000 0.332 70 Q C -0.225 175.749 176.000 -0.044 0.000 1.355 70 Q CA 0.894 56.681 55.803 -0.026 0.000 0.947 70 Q CB -2.252 26.469 28.738 -0.029 0.000 1.189 70 Q HN 0.450 nan 8.270 nan 0.000 0.418 71 Q N -0.430 119.354 119.800 -0.027 0.000 2.316 71 Q HA 0.285 4.625 4.340 -0.000 0.000 0.235 71 Q C 0.130 176.125 176.000 -0.008 0.000 0.863 71 Q CA 0.175 55.961 55.803 -0.028 0.000 0.939 71 Q CB 0.681 29.410 28.738 -0.015 0.000 1.108 71 Q HN 0.506 nan 8.270 nan 0.000 0.522 72 N N -0.564 118.141 118.700 0.008 0.000 2.934 72 N HA -0.008 4.732 4.740 -0.000 0.000 0.253 72 N C -0.400 175.132 175.510 0.036 0.000 1.466 72 N CA -0.228 52.842 53.050 0.033 0.000 0.858 72 N CB 1.575 40.102 38.487 0.066 0.000 1.459 72 N HN -0.122 nan 8.380 nan 0.000 0.532 73 D N -0.134 120.305 120.400 0.065 0.000 2.083 73 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 73 D C 0.091 176.444 176.300 0.088 0.000 0.980 73 D CA 1.035 55.075 54.000 0.067 0.000 0.851 73 D CB -0.017 40.840 40.800 0.096 0.000 0.997 73 D HN 0.395 nan 8.370 nan 0.000 0.449 74 W N 2.457 123.751 121.300 -0.010 0.000 2.529 74 W HA 0.257 4.917 4.660 -0.000 0.000 0.319 74 W C -0.931 175.588 176.519 -0.001 0.000 1.362 74 W CA 0.060 57.401 57.345 -0.007 0.000 1.348 74 W CB -0.134 29.323 29.460 -0.005 0.000 1.403 74 W HN 0.128 nan 8.180 nan 0.000 0.519 75 E N 4.354 124.417 120.200 -0.228 0.000 2.325 75 E HA 0.142 4.492 4.350 -0.000 0.000 0.248 75 E C -0.416 176.064 176.600 -0.200 0.000 0.912 75 E CA -0.403 55.939 56.400 -0.097 0.000 0.782 75 E CB 1.626 31.296 29.700 -0.050 0.000 1.264 75 E HN 0.076 nan 8.360 nan 0.000 0.417 76 S N 1.537 117.187 115.700 -0.084 0.000 2.585 76 S HA 0.372 4.842 4.470 -0.000 0.000 0.273 76 S C 0.142 174.746 174.600 0.007 0.000 1.339 76 S CA 0.060 58.235 58.200 -0.043 0.000 1.028 76 S CB 1.302 64.574 63.200 0.119 0.000 0.906 76 S HN 0.527 nan 8.310 nan 0.000 0.528 77 T N 0.836 115.405 114.554 0.025 0.000 2.749 77 T HA 0.266 4.616 4.350 -0.000 0.000 0.310 77 T C -2.366 172.363 174.700 0.048 0.000 1.496 77 T CA -0.818 61.312 62.100 0.050 0.000 1.006 77 T CB 1.175 70.093 68.868 0.083 0.000 1.457 77 T HN 0.467 nan 8.240 nan 0.000 0.497 78 D N 3.950 124.367 120.400 0.028 0.000 2.427 78 D HA 0.357 4.997 4.640 -0.000 0.000 0.226 78 D C -1.945 174.330 176.300 -0.041 0.000 1.076 78 D CA -0.943 53.058 54.000 0.002 0.000 0.849 78 D CB 1.538 42.340 40.800 0.002 0.000 1.052 78 D HN 0.405 nan 8.370 nan 0.000 0.515 79 P HA 0.192 nan 4.420 nan 0.000 0.271 79 P C -0.831 176.376 177.300 -0.155 0.000 1.218 79 P CA -0.482 62.441 63.100 -0.294 0.000 0.780 79 P CB 1.051 32.431 31.700 -0.532 0.000 0.901 80 A N 2.888 125.621 122.820 -0.145 0.000 2.260 80 A HA 0.368 4.688 4.320 -0.000 0.000 0.308 80 A C -0.702 176.889 177.584 0.012 0.000 1.254 80 A CA -0.535 51.483 52.037 -0.032 0.000 0.874 80 A CB -0.276 18.722 19.000 -0.003 0.000 1.153 80 A HN 0.491 nan 8.150 nan 0.000 0.527 81 F N 3.539 123.425 119.950 -0.106 0.000 2.377 81 F HA 0.350 4.877 4.527 -0.000 0.000 0.360 81 F C 1.145 176.894 175.800 -0.084 0.000 1.147 81 F CA -0.677 57.263 58.000 -0.100 0.000 1.170 81 F CB 0.542 39.498 39.000 -0.074 0.000 1.339 81 F HN 0.739 nan 8.300 nan 0.000 0.552 82 R N 2.335 122.627 120.500 -0.347 0.000 2.189 82 R HA 0.179 4.519 4.340 -0.000 0.000 0.203 82 R C -0.213 175.780 176.300 -0.513 0.000 1.012 82 R CA 0.462 56.373 56.100 -0.315 0.000 1.015 82 R CB 0.339 30.564 30.300 -0.124 0.000 0.938 82 R HN 0.505 nan 8.270 nan 0.000 0.472 83 E N -0.370 119.374 120.200 -0.759 0.000 2.340 83 E HA 0.621 4.971 4.350 -0.000 0.000 0.273 83 E C -1.557 174.628 176.600 -0.691 0.000 0.891 83 E CA -0.784 55.219 56.400 -0.660 0.000 0.757 83 E CB 2.474 31.753 29.700 -0.701 0.000 1.231 83 E HN 0.119 nan 8.360 nan 0.000 0.439 84 A N 2.859 125.450 122.820 -0.382 0.000 2.330 84 A HA 0.350 4.670 4.320 -0.000 0.000 0.303 84 A C -1.365 176.236 177.584 0.028 0.000 1.150 84 A CA -0.822 51.121 52.037 -0.157 0.000 0.921 84 A CB -0.291 18.712 19.000 0.006 0.000 1.462 84 A HN 0.722 nan 8.150 nan 0.000 0.388 85 N N -0.636 118.092 118.700 0.046 0.000 2.732 85 N HA 0.767 5.507 4.740 -0.000 0.000 0.259 85 N C -1.430 174.245 175.510 0.275 0.000 1.402 85 N CA -0.867 52.289 53.050 0.177 0.000 0.829 85 N CB 2.045 40.629 38.487 0.162 0.000 1.495 85 N HN 0.230 nan 8.380 nan 0.000 0.511 86 V N 0.196 120.300 119.914 0.317 0.000 2.604 86 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 86 V C -0.951 175.355 176.094 0.353 0.000 1.043 86 V CA -0.526 61.986 62.300 0.354 0.000 0.888 86 V CB 1.484 33.494 31.823 0.311 0.000 0.995 86 V HN 0.690 nan 8.190 nan 0.000 0.429 87 Q N 2.257 122.262 119.800 0.342 0.000 2.330 87 Q HA 0.656 4.996 4.340 -0.000 0.000 0.269 87 Q C 0.005 176.108 176.000 0.173 0.000 1.022 87 Q CA -0.441 55.524 55.803 0.271 0.000 0.796 87 Q CB 2.397 31.248 28.738 0.188 0.000 1.271 87 Q HN 0.926 nan 8.270 nan 0.000 0.450 88 G N 2.346 111.163 108.800 0.028 0.000 2.437 88 G HA2 0.496 4.456 3.960 -0.000 0.000 0.315 88 G HA3 0.496 4.456 3.960 -0.000 0.000 0.315 88 G C -0.780 173.995 174.900 -0.209 0.000 1.210 88 G CA -0.557 44.339 45.100 -0.340 0.000 0.943 88 G HN 0.263 nan 8.290 nan 0.000 0.471 89 K N 2.144 122.434 120.400 -0.183 0.000 2.156 89 K HA 0.364 4.684 4.320 -0.000 0.000 0.271 89 K C 0.609 177.143 176.600 -0.110 0.000 0.995 89 K CA -0.793 55.432 56.287 -0.104 0.000 0.890 89 K CB 0.921 33.386 32.500 -0.059 0.000 1.073 89 K HN 0.434 nan 8.250 nan 0.000 0.454 90 N N 1.866 120.509 118.700 -0.094 0.000 2.735 90 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 90 N C -0.169 175.294 175.510 -0.078 0.000 1.083 90 N CA 0.533 53.536 53.050 -0.080 0.000 0.703 90 N CB -0.874 37.585 38.487 -0.047 0.000 1.005 90 N HN 0.540 nan 8.380 nan 0.000 0.550 91 L N -0.851 120.302 121.223 -0.116 0.000 2.416 91 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 91 L C 0.766 177.581 176.870 -0.091 0.000 1.098 91 L CA 0.530 55.314 54.840 -0.093 0.000 0.840 91 L CB 0.083 42.060 42.059 -0.137 0.000 0.981 91 L HN 0.089 nan 8.230 nan 0.000 0.462 92 I N 0.749 121.213 120.570 -0.177 0.000 2.287 92 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 92 I C 1.001 176.937 176.117 -0.302 0.000 1.069 92 I CA -0.051 61.060 61.300 -0.315 0.000 1.237 92 I CB 0.836 38.492 38.000 -0.575 0.000 1.418 92 I HN 0.049 nan 8.210 nan 0.000 0.481 93 E N 6.028 126.162 120.200 -0.110 0.000 2.086 93 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 93 E C 1.703 178.325 176.600 0.037 0.000 1.012 93 E CA 2.058 58.467 56.400 0.015 0.000 0.812 93 E CB -0.075 29.709 29.700 0.139 0.000 0.743 93 E HN 0.786 nan 8.360 nan 0.000 0.453 94 W N -0.197 121.108 121.300 0.008 0.000 3.077 94 W HA 0.151 4.811 4.660 0.000 0.000 0.245 94 W C -0.133 176.389 176.519 0.005 0.000 1.316 94 W CA 0.261 57.611 57.345 0.007 0.000 1.537 94 W CB -0.410 29.055 29.460 0.008 0.000 1.131 94 W HN -0.047 nan 8.180 nan 0.000 0.695 95 L N 3.554 124.560 121.223 -0.361 0.000 2.678 95 L HA 0.287 4.627 4.340 -0.000 0.000 0.250 95 L C -2.080 174.667 176.870 -0.204 0.000 1.455 95 L CA -1.704 52.952 54.840 -0.307 0.000 0.823 95 L CB 0.618 42.351 42.059 -0.543 0.000 1.107 95 L HN -0.442 nan 8.230 nan 0.000 0.514 96 P HA 0.014 nan 4.420 nan 0.000 0.264 96 P C 0.946 178.201 177.300 -0.075 0.000 1.193 96 P CA 1.243 64.299 63.100 -0.074 0.000 0.763 96 P CB 1.352 33.033 31.700 -0.031 0.000 0.810 97 G N 2.227 110.983 108.800 -0.073 0.000 2.253 97 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 97 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 97 G C 0.364 175.219 174.900 -0.074 0.000 0.998 97 G CA 0.373 45.433 45.100 -0.067 0.000 0.621 97 G HN 0.903 nan 8.290 nan 0.000 0.524 98 S N -0.010 115.635 115.700 -0.092 0.000 2.585 98 S HA 0.631 5.101 4.470 -0.000 0.000 0.273 98 S C 0.003 174.564 174.600 -0.066 0.000 1.339 98 S CA 0.744 58.895 58.200 -0.081 0.000 1.028 98 S CB 1.874 65.004 63.200 -0.118 0.000 0.906 98 S HN 0.648 nan 8.310 nan 0.000 0.528 99 T N 2.612 117.158 114.554 -0.013 0.000 2.807 99 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 99 T C 0.041 174.807 174.700 0.110 0.000 0.993 99 T CA -0.656 61.461 62.100 0.028 0.000 0.970 99 T CB 0.549 69.446 68.868 0.048 0.000 0.950 99 T HN 0.731 nan 8.240 nan 0.000 0.441 100 I N 0.923 121.537 120.570 0.073 0.000 2.460 100 I HA 0.893 5.063 4.170 -0.000 0.000 0.298 100 I C -0.791 175.443 176.117 0.195 0.000 0.989 100 I CA -0.916 60.421 61.300 0.062 0.000 1.173 100 I CB 1.582 39.557 38.000 -0.041 0.000 1.338 100 I HN 0.716 nan 8.210 nan 0.000 0.456 101 W N 3.817 125.112 121.300 -0.008 0.000 3.137 101 W HA 0.865 5.525 4.660 -0.000 0.000 0.324 101 W C -1.956 174.562 176.519 -0.001 0.000 1.253 101 W CA -1.470 55.885 57.345 0.017 0.000 1.183 101 W CB 1.123 30.598 29.460 0.024 0.000 1.424 101 W HN 0.859 nan 8.180 nan 0.000 0.566 102 A N 1.513 124.433 122.820 0.166 0.000 2.547 102 A HA 0.918 5.238 4.320 -0.000 0.000 0.297 102 A C -0.186 177.520 177.584 0.203 0.000 1.056 102 A CA 0.012 52.040 52.037 -0.015 0.000 0.688 102 A CB 1.150 20.105 19.000 -0.075 0.000 1.282 102 A HN 2.358 nan 8.150 nan 0.000 0.400 103 G N 0.647 109.548 108.800 0.169 0.000 2.343 103 G HA2 0.217 4.177 3.960 -0.000 0.000 0.465 103 G HA3 0.217 4.177 3.960 -0.000 0.000 0.465 103 G C -1.143 173.864 174.900 0.179 0.000 1.282 103 G CA -0.900 44.298 45.100 0.163 0.000 0.996 103 G HN 0.791 nan 8.290 nan 0.000 0.521 104 K N 0.329 120.770 120.400 0.067 0.000 2.322 104 K HA 0.525 4.845 4.320 -0.000 0.000 0.283 104 K C 0.414 176.983 176.600 -0.053 0.000 1.042 104 K CA -0.059 56.230 56.287 0.002 0.000 0.958 104 K CB 1.304 33.746 32.500 -0.098 0.000 0.984 104 K HN 0.702 nan 8.250 nan 0.000 0.473 105 R N 2.832 123.316 120.500 -0.027 0.000 2.594 105 R HA 0.203 4.543 4.340 -0.000 0.000 0.265 105 R C -1.404 174.888 176.300 -0.013 0.000 1.070 105 R CA -0.689 55.324 56.100 -0.144 0.000 0.909 105 R CB 0.806 30.945 30.300 -0.269 0.000 1.243 105 R HN 0.282 nan 8.270 nan 0.000 0.455 106 F N 4.089 123.907 119.950 -0.219 0.000 2.468 106 F HA 0.160 4.687 4.527 -0.000 0.000 0.356 106 F C -0.123 175.533 175.800 -0.240 0.000 1.167 106 F CA -0.420 57.450 58.000 -0.215 0.000 1.135 106 F CB -0.167 38.693 39.000 -0.232 0.000 1.197 106 F HN 0.346 nan 8.300 nan 0.000 0.569 107 Y N 3.981 124.176 120.300 -0.175 0.000 2.404 107 Y HA 0.217 4.767 4.550 -0.000 0.000 0.344 107 Y C 0.690 176.414 175.900 -0.294 0.000 0.970 107 Y CA -0.915 56.998 58.100 -0.311 0.000 1.180 107 Y CB 0.341 38.639 38.460 -0.270 0.000 1.138 107 Y HN 0.644 nan 8.280 nan 0.000 0.510 108 Q N 4.304 123.611 119.800 -0.822 0.000 2.402 108 Q HA -0.312 4.028 4.340 -0.000 0.000 0.356 108 Q C -0.409 175.312 176.000 -0.465 0.000 1.344 108 Q CA 0.733 56.094 55.803 -0.737 0.000 1.062 108 Q CB -0.866 27.265 28.738 -1.012 0.000 1.268 108 Q HN 0.709 nan 8.270 nan 0.000 0.383 109 R N 0.991 121.296 120.500 -0.326 0.000 2.543 109 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 109 R C -0.035 176.146 176.300 -0.197 0.000 1.074 109 R CA -0.039 55.951 56.100 -0.183 0.000 1.076 109 R CB 0.641 30.881 30.300 -0.099 0.000 0.993 109 R HN 0.296 nan 8.270 nan 0.000 0.459 110 H N 1.907 120.730 119.070 -0.410 0.000 2.547 110 H HA 0.208 4.764 4.556 -0.000 0.000 0.342 110 H C -0.644 174.124 175.328 -0.933 0.000 1.048 110 H CA -0.799 54.884 56.048 -0.608 0.000 1.204 110 H CB 1.873 31.238 29.762 -0.661 0.000 1.493 110 H HN 0.729 nan 8.280 nan 0.000 0.511 111 D N 1.436 121.464 120.400 -0.620 0.000 2.596 111 D HA 0.210 4.850 4.640 -0.000 0.000 0.262 111 D C -1.055 175.146 176.300 -0.166 0.000 1.210 111 D CA -0.721 52.908 54.000 -0.619 0.000 0.873 111 D CB 2.000 41.999 40.800 -1.336 0.000 1.408 111 D HN 0.180 nan 8.370 nan 0.000 0.441 112 V N 1.734 121.579 119.914 -0.114 0.000 2.313 112 V HA 0.088 4.208 4.120 -0.000 0.000 0.278 112 V C 1.232 177.330 176.094 0.006 0.000 1.017 112 V CA -0.482 61.760 62.300 -0.096 0.000 0.823 112 V CB 0.452 32.174 31.823 -0.169 0.000 1.010 112 V HN 0.758 nan 8.190 nan 0.000 0.443 113 H N 5.762 124.882 119.070 0.083 0.000 2.289 113 H HA -0.267 4.289 4.556 -0.000 0.000 0.294 113 H C 2.100 177.479 175.328 0.085 0.000 1.095 113 H CA 3.073 59.193 56.048 0.120 0.000 1.256 113 H CB 0.133 30.087 29.762 0.320 0.000 1.359 113 H HN 0.687 nan 8.280 nan 0.000 0.487 114 M N 0.071 119.655 119.600 -0.026 0.000 2.358 114 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 114 M C 1.400 177.616 176.300 -0.140 0.000 1.064 114 M CA 2.077 57.336 55.300 -0.067 0.000 1.093 114 M CB -0.274 32.394 32.600 0.113 0.000 1.401 114 M HN 0.490 nan 8.290 nan 0.000 0.440 115 I N -3.320 117.143 120.570 -0.177 0.000 4.025 115 I HA 0.339 4.509 4.170 -0.000 0.000 0.336 115 I C -0.143 175.920 176.117 -0.090 0.000 1.390 115 I CA -0.357 60.797 61.300 -0.244 0.000 1.099 115 I CB -0.144 37.633 38.000 -0.372 0.000 1.049 115 I HN 0.067 nan 8.210 nan 0.000 0.394 116 D N 2.303 122.635 120.400 -0.114 0.000 2.686 116 D HA -0.294 4.346 4.640 -0.000 0.000 0.235 116 D C -0.776 175.558 176.300 0.057 0.000 1.160 116 D CA 0.800 54.753 54.000 -0.078 0.000 0.645 116 D CB -1.097 39.658 40.800 -0.076 0.000 1.039 116 D HN 0.523 nan 8.370 nan 0.000 0.423 117 F N 1.438 121.310 119.950 -0.129 0.000 2.426 117 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 117 F C -0.893 174.852 175.800 -0.092 0.000 1.124 117 F CA -0.905 57.077 58.000 -0.031 0.000 1.008 117 F CB 0.705 39.700 39.000 -0.008 0.000 1.139 117 F HN -0.142 nan 8.300 nan 0.000 0.452 118 Y N 6.338 126.273 120.300 -0.608 0.000 2.327 118 Y HA 0.189 4.739 4.550 -0.000 0.000 0.336 118 Y C 0.247 175.728 175.900 -0.697 0.000 1.035 118 Y CA -0.234 57.541 58.100 -0.542 0.000 1.165 118 Y CB 0.637 38.833 38.460 -0.441 0.000 1.181 118 Y HN 0.651 nan 8.280 nan 0.000 0.494 119 Y N -0.606 119.525 120.300 -0.283 0.000 2.445 119 Y HA 0.331 4.881 4.550 -0.000 0.000 0.247 119 Y C -0.498 175.423 175.900 0.035 0.000 1.129 119 Y CA -1.037 56.959 58.100 -0.174 0.000 1.251 119 Y CB 0.520 38.986 38.460 0.011 0.000 1.176 119 Y HN 0.473 nan 8.280 nan 0.000 0.522 120 W N 2.838 123.924 121.300 -0.357 0.000 2.822 120 W HA 0.475 5.135 4.660 0.000 0.000 0.317 120 W C -2.139 174.262 176.519 -0.197 0.000 1.033 120 W CA -1.666 55.524 57.345 -0.258 0.000 1.252 120 W CB 1.346 30.556 29.460 -0.416 0.000 1.186 120 W HN 0.110 nan 8.180 nan 0.000 0.383 121 D N 5.288 125.738 120.400 0.084 0.000 2.365 121 D HA 0.210 4.849 4.640 -0.000 0.000 0.235 121 D C 0.013 176.277 176.300 -0.060 0.000 1.368 121 D CA -0.221 53.736 54.000 -0.072 0.000 1.001 121 D CB 0.346 41.054 40.800 -0.154 0.000 1.364 121 D HN 0.344 nan 8.370 nan 0.000 0.577 122 I N 0.153 120.699 120.570 -0.041 0.000 3.889 122 I HA 0.405 4.575 4.170 -0.000 0.000 0.332 122 I C -0.098 176.006 176.117 -0.023 0.000 1.493 122 I CA -0.549 60.738 61.300 -0.023 0.000 1.158 122 I CB 0.384 38.392 38.000 0.014 0.000 1.117 122 I HN -0.031 nan 8.210 nan 0.000 0.411 123 S N 1.940 117.615 115.700 -0.043 0.000 2.558 123 S HA 0.571 5.041 4.470 -0.000 0.000 0.287 123 S C 0.603 175.207 174.600 0.007 0.000 1.321 123 S CA 0.490 58.695 58.200 0.009 0.000 1.048 123 S CB 0.786 63.976 63.200 -0.017 0.000 0.844 123 S HN 0.884 nan 8.310 nan 0.000 0.512 124 G N 1.886 110.714 108.800 0.046 0.000 2.350 124 G HA2 0.269 4.229 3.960 -0.000 0.000 0.282 124 G HA3 0.269 4.229 3.960 -0.000 0.000 0.282 124 G C -3.646 171.273 174.900 0.031 0.000 1.314 124 G CA -1.129 43.980 45.100 0.015 0.000 0.915 124 G HN 0.470 nan 8.290 nan 0.000 0.499 125 P HA 0.510 nan 4.420 nan 0.000 0.268 125 P C 0.508 177.809 177.300 0.001 0.000 1.204 125 P CA 1.194 64.301 63.100 0.011 0.000 0.768 125 P CB 1.312 32.998 31.700 -0.022 0.000 0.842 126 G N 0.451 109.262 108.800 0.018 0.000 2.427 126 G HA2 0.676 4.636 3.960 -0.000 0.000 0.306 126 G HA3 0.676 4.636 3.960 -0.000 0.000 0.306 126 G C -2.128 172.521 174.900 -0.419 0.000 1.280 126 G CA -0.010 45.017 45.100 -0.121 0.000 0.837 126 G HN 0.589 nan 8.290 nan 0.000 0.482 127 A N -2.007 120.294 122.820 -0.865 0.000 2.597 127 A HA 1.104 5.424 4.320 -0.000 0.000 0.292 127 A C -0.142 176.640 177.584 -1.337 0.000 1.057 127 A CA 0.469 51.726 52.037 -1.300 0.000 0.674 127 A CB 1.344 19.971 19.000 -0.620 0.000 1.278 127 A HN 2.643 nan 8.150 nan 0.000 0.416 128 G N -0.920 107.001 108.800 -1.465 0.000 2.342 128 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 128 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 128 G C -1.916 172.734 174.900 -0.416 0.000 1.313 128 G CA 0.136 44.813 45.100 -0.706 0.000 0.830 128 G HN 1.817 nan 8.290 nan 0.000 0.506 129 I N 0.711 121.245 120.570 -0.059 0.000 2.512 129 I HA 0.605 4.775 4.170 -0.000 0.000 0.287 129 I C -0.447 175.758 176.117 0.146 0.000 1.069 129 I CA -0.739 60.586 61.300 0.042 0.000 1.056 129 I CB 1.640 39.614 38.000 -0.044 0.000 1.229 129 I HN 0.802 nan 8.210 nan 0.000 0.429 130 E N 5.686 126.010 120.200 0.207 0.000 2.281 130 E HA 0.494 4.844 4.350 -0.000 0.000 0.262 130 E C -0.644 175.989 176.600 0.054 0.000 0.933 130 E CA -0.914 55.586 56.400 0.167 0.000 0.809 130 E CB 0.966 30.802 29.700 0.228 0.000 1.242 130 E HN 0.578 nan 8.360 nan 0.000 0.418 131 N N 0.299 119.010 118.700 0.017 0.000 2.756 131 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 131 N C -0.990 174.494 175.510 -0.044 0.000 1.062 131 N CA 0.689 53.722 53.050 -0.029 0.000 0.696 131 N CB -1.470 36.988 38.487 -0.049 0.000 0.946 131 N HN 0.579 nan 8.380 nan 0.000 0.548 132 I N 0.432 120.979 120.570 -0.038 0.000 2.396 132 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 132 I C 0.812 176.884 176.117 -0.076 0.000 1.056 132 I CA -0.334 60.931 61.300 -0.058 0.000 1.365 132 I CB 0.585 38.561 38.000 -0.040 0.000 1.407 132 I HN -0.028 nan 8.210 nan 0.000 0.509 133 D N 7.099 127.450 120.400 -0.082 0.000 2.339 133 D HA 0.154 4.794 4.640 -0.000 0.000 0.256 133 D C 0.489 176.705 176.300 -0.140 0.000 1.214 133 D CA 0.192 54.129 54.000 -0.106 0.000 0.877 133 D CB 1.005 41.759 40.800 -0.077 0.000 1.111 133 D HN 0.414 nan 8.370 nan 0.000 0.478 134 L N 3.053 124.116 121.223 -0.266 0.000 2.667 134 L HA 0.268 4.608 4.340 -0.000 0.000 0.232 134 L C 1.810 178.412 176.870 -0.447 0.000 1.138 134 L CA 0.203 54.795 54.840 -0.413 0.000 0.921 134 L CB -0.112 41.489 42.059 -0.763 0.000 1.180 134 L HN 0.762 nan 8.230 nan 0.000 0.487 135 G N 1.855 110.503 108.800 -0.252 0.000 4.526 135 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.217 135 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.217 135 G C 0.638 175.505 174.900 -0.055 0.000 1.428 135 G CA 0.660 45.708 45.100 -0.086 0.000 0.928 135 G HN 0.367 nan 8.290 nan 0.000 0.639 136 F N 1.897 121.866 119.950 0.032 0.000 2.797 136 F HA 0.587 5.114 4.527 0.000 0.000 0.302 136 F C 1.040 176.863 175.800 0.038 0.000 1.130 136 F CA 0.315 58.335 58.000 0.034 0.000 1.387 136 F CB -0.081 38.942 39.000 0.038 0.000 1.107 136 F HN 1.003 nan 8.300 nan 0.000 0.577 137 G N 0.077 108.661 108.800 -0.359 0.000 2.349 137 G HA2 0.383 4.343 3.960 -0.000 0.000 0.294 137 G HA3 0.383 4.343 3.960 -0.000 0.000 0.294 137 G C -1.920 172.842 174.900 -0.231 0.000 1.380 137 G CA -1.310 43.678 45.100 -0.187 0.000 0.811 137 G HN -0.071 nan 8.290 nan 0.000 0.519 138 K N 0.008 120.343 120.400 -0.109 0.000 2.244 138 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 138 K C -1.027 175.549 176.600 -0.040 0.000 0.951 138 K CA -0.788 55.447 56.287 -0.086 0.000 0.826 138 K CB 2.248 34.712 32.500 -0.060 0.000 1.108 138 K HN 0.439 nan 8.250 nan 0.000 0.433 139 L N 1.120 122.323 121.223 -0.034 0.000 2.317 139 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 139 L C -0.739 176.160 176.870 0.050 0.000 1.024 139 L CA 0.196 55.050 54.840 0.023 0.000 0.810 139 L CB 1.669 43.740 42.059 0.020 0.000 1.240 139 L HN 0.509 nan 8.230 nan 0.000 0.427 140 S N 5.361 121.118 115.700 0.096 0.000 2.557 140 S HA 0.746 5.216 4.470 -0.000 0.000 0.291 140 S C -1.021 173.679 174.600 0.167 0.000 1.116 140 S CA -0.553 57.733 58.200 0.144 0.000 0.992 140 S CB 1.391 64.701 63.200 0.184 0.000 1.028 140 S HN 0.519 nan 8.310 nan 0.000 0.484 141 L N 2.302 123.611 121.223 0.144 0.000 2.365 141 L HA 0.961 5.301 4.340 -0.000 0.000 0.273 141 L C -0.205 176.693 176.870 0.046 0.000 1.000 141 L CA -0.649 54.254 54.840 0.105 0.000 0.819 141 L CB 1.802 43.904 42.059 0.070 0.000 1.284 141 L HN 0.776 nan 8.230 nan 0.000 0.418 142 A N 2.289 125.108 122.820 -0.001 0.000 2.606 142 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 142 A C -1.588 175.918 177.584 -0.130 0.000 1.082 142 A CA -0.426 51.517 52.037 -0.158 0.000 0.685 142 A CB 2.009 20.776 19.000 -0.388 0.000 1.284 142 A HN 0.772 nan 8.150 nan 0.000 0.408 143 A N 0.767 123.455 122.820 -0.220 0.000 2.375 143 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 143 A C -0.158 177.261 177.584 -0.277 0.000 1.066 143 A CA 0.200 52.088 52.037 -0.249 0.000 0.722 143 A CB 0.934 19.839 19.000 -0.157 0.000 1.206 143 A HN 2.092 nan 8.150 nan 0.000 0.435 144 T N -0.417 113.966 114.554 -0.285 0.000 2.888 144 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 144 T C -0.317 174.243 174.700 -0.233 0.000 1.063 144 T CA -0.839 61.144 62.100 -0.195 0.000 1.010 144 T CB 1.736 70.540 68.868 -0.107 0.000 1.214 144 T HN 0.885 nan 8.240 nan 0.000 0.533 145 R N -0.003 120.399 120.500 -0.164 0.000 2.795 145 R HA 0.729 5.069 4.340 -0.000 0.000 0.275 145 R C -1.023 175.200 176.300 -0.128 0.000 0.981 145 R CA -0.467 55.534 56.100 -0.164 0.000 0.917 145 R CB 1.916 32.132 30.300 -0.139 0.000 1.202 145 R HN 1.079 nan 8.270 nan 0.000 0.469 146 S N 0.672 116.291 115.700 -0.135 0.000 2.618 146 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 146 S C -1.223 173.307 174.600 -0.116 0.000 1.138 146 S CA -0.695 57.436 58.200 -0.114 0.000 0.844 146 S CB 2.218 65.348 63.200 -0.117 0.000 1.127 146 S HN 0.522 nan 8.310 nan 0.000 0.474 147 T N 1.488 115.980 114.554 -0.104 0.000 2.916 147 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 147 T C -1.195 173.443 174.700 -0.103 0.000 1.031 147 T CA -0.640 61.395 62.100 -0.108 0.000 0.993 147 T CB 1.623 70.429 68.868 -0.103 0.000 1.045 147 T HN 0.711 nan 8.240 nan 0.000 0.454 148 E N 1.141 121.274 120.200 -0.112 0.000 2.248 148 E HA 0.644 4.994 4.350 -0.000 0.000 0.272 148 E C -0.327 176.205 176.600 -0.114 0.000 1.008 148 E CA -0.950 55.386 56.400 -0.106 0.000 0.856 148 E CB 1.443 31.079 29.700 -0.107 0.000 1.120 148 E HN 0.710 nan 8.360 nan 0.000 0.397 149 A N 2.062 124.823 122.820 -0.098 0.000 2.409 149 A HA 0.548 4.868 4.320 -0.000 0.000 0.267 149 A C 0.748 178.258 177.584 -0.124 0.000 1.127 149 A CA 0.554 52.532 52.037 -0.098 0.000 0.795 149 A CB -0.290 18.669 19.000 -0.068 0.000 1.061 149 A HN 0.755 nan 8.150 nan 0.000 0.502 150 G N 1.873 110.572 108.800 -0.168 0.000 2.575 150 G HA2 0.244 4.204 3.960 -0.000 0.000 0.267 150 G HA3 0.244 4.204 3.960 -0.000 0.000 0.267 150 G C 1.380 176.077 174.900 -0.339 0.000 1.264 150 G CA 1.039 45.984 45.100 -0.257 0.000 0.935 150 G HN 2.752 nan 8.290 nan 0.000 0.568 151 G N -2.850 105.648 108.800 -0.504 0.000 2.241 151 G HA2 0.033 3.993 3.960 -0.000 0.000 0.244 151 G HA3 0.033 3.993 3.960 -0.000 0.000 0.244 151 G C 0.474 174.995 174.900 -0.632 0.000 0.998 151 G CA 1.144 45.983 45.100 -0.434 0.000 0.621 151 G HN 2.064 nan 8.290 nan 0.000 0.519 152 S N 0.392 115.617 115.700 -0.792 0.000 2.498 152 S HA 0.766 5.236 4.470 -0.000 0.000 0.317 152 S C -0.993 173.208 174.600 -0.664 0.000 1.090 152 S CA -0.504 57.375 58.200 -0.535 0.000 1.089 152 S CB 1.147 64.148 63.200 -0.331 0.000 0.997 152 S HN 0.404 nan 8.310 nan 0.000 0.470 153 Y N 0.288 120.424 120.300 -0.273 0.000 2.499 153 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 153 Y C 0.655 176.164 175.900 -0.653 0.000 0.987 153 Y CA -1.286 56.438 58.100 -0.627 0.000 1.044 153 Y CB 1.304 38.940 38.460 -1.373 0.000 1.245 153 Y HN 0.521 nan 8.280 nan 0.000 0.461 154 T N 0.075 114.368 114.554 -0.436 0.000 3.151 154 T HA 0.404 4.754 4.350 -0.000 0.000 0.332 154 T C -0.675 173.915 174.700 -0.183 0.000 1.245 154 T CA -0.575 61.258 62.100 -0.444 0.000 1.019 154 T CB -1.050 67.504 68.868 -0.524 0.000 1.109 154 T HN 0.206 nan 8.240 nan 0.000 0.621 155 F N 2.756 122.729 119.950 0.039 0.000 2.504 155 F HA 0.248 4.775 4.527 -0.000 0.000 0.369 155 F C 1.866 177.663 175.800 -0.005 0.000 1.082 155 F CA -0.614 57.417 58.000 0.051 0.000 1.216 155 F CB 0.781 39.807 39.000 0.043 0.000 1.108 155 F HN 0.671 nan 8.300 nan 0.000 0.554 156 S N 0.456 116.266 115.700 0.183 0.000 2.398 156 S HA 0.176 4.646 4.470 -0.000 0.000 0.220 156 S C 0.338 174.970 174.600 0.054 0.000 1.046 156 S CA 0.196 58.435 58.200 0.066 0.000 0.953 156 S CB 0.037 63.237 63.200 0.001 0.000 0.856 156 S HN 0.395 nan 8.310 nan 0.000 0.506 157 S N 1.020 116.749 115.700 0.048 0.000 2.614 157 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 157 S C -0.633 173.958 174.600 -0.014 0.000 1.161 157 S CA -0.790 57.415 58.200 0.009 0.000 0.969 157 S CB 1.979 65.174 63.200 -0.008 0.000 1.059 157 S HN 0.547 nan 8.310 nan 0.000 0.482 158 Q N 1.705 121.469 119.800 -0.060 0.000 1.881 158 Q HA -0.292 4.048 4.340 -0.000 0.000 0.372 158 Q C 0.287 176.120 176.000 -0.280 0.000 0.737 158 Q CA 1.825 57.552 55.803 -0.125 0.000 0.914 158 Q CB -0.867 27.840 28.738 -0.052 0.000 2.970 158 Q HN 0.874 nan 8.270 nan 0.000 0.753 159 N N 1.235 119.829 118.700 -0.177 0.000 2.328 159 N HA 0.256 4.996 4.740 -0.000 0.000 0.247 159 N C -0.632 174.959 175.510 0.136 0.000 1.165 159 N CA 0.128 53.056 53.050 -0.202 0.000 0.873 159 N CB 0.375 38.806 38.487 -0.094 0.000 1.125 159 N HN 0.366 nan 8.380 nan 0.000 0.513 160 I N 1.627 122.255 120.570 0.096 0.000 2.359 160 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 160 I C -0.637 175.564 176.117 0.140 0.000 0.987 160 I CA -1.259 59.979 61.300 -0.102 0.000 1.225 160 I CB 0.796 38.641 38.000 -0.258 0.000 1.366 160 I HN 0.073 nan 8.210 nan 0.000 0.466 161 Y N 2.995 123.271 120.300 -0.040 0.000 2.576 161 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 161 Y C -0.194 175.637 175.900 -0.115 0.000 1.018 161 Y CA -1.151 56.902 58.100 -0.079 0.000 1.050 161 Y CB 0.817 39.126 38.460 -0.253 0.000 1.280 161 Y HN 0.422 nan 8.280 nan 0.000 0.474 162 D N 0.804 121.243 120.400 0.066 0.000 2.290 162 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 162 D C -0.508 175.884 176.300 0.154 0.000 0.967 162 D CA 1.005 55.006 54.000 0.002 0.000 0.893 162 D CB 0.414 41.197 40.800 -0.030 0.000 1.037 162 D HN 0.749 nan 8.370 nan 0.000 0.477 163 E N 0.086 120.417 120.200 0.219 0.000 2.312 163 E HA 0.503 4.852 4.350 -0.000 0.000 0.267 163 E C -0.877 175.839 176.600 0.193 0.000 0.894 163 E CA -0.742 55.794 56.400 0.228 0.000 0.773 163 E CB 3.200 32.984 29.700 0.139 0.000 1.241 163 E HN -0.220 nan 8.360 nan 0.000 0.432 164 V N 0.678 120.663 119.914 0.118 0.000 2.994 164 V HA 0.650 4.770 4.120 -0.000 0.000 0.318 164 V C -0.227 175.809 176.094 -0.096 0.000 1.085 164 V CA -0.855 61.357 62.300 -0.146 0.000 0.998 164 V CB 1.731 33.451 31.823 -0.173 0.000 1.063 164 V HN 0.569 nan 8.190 nan 0.000 0.447 165 K N 0.037 120.260 120.400 -0.295 0.000 2.575 165 K HA 0.376 4.696 4.320 -0.000 0.000 0.279 165 K C -1.803 174.587 176.600 -0.350 0.000 0.969 165 K CA -0.795 55.280 56.287 -0.353 0.000 0.868 165 K CB 2.345 34.424 32.500 -0.702 0.000 1.457 165 K HN 0.806 nan 8.250 nan 0.000 0.426 166 D N 1.260 121.495 120.400 -0.277 0.000 2.341 166 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 166 D C -0.627 175.526 176.300 -0.245 0.000 1.106 166 D CA 0.411 54.274 54.000 -0.228 0.000 0.905 166 D CB 1.297 41.995 40.800 -0.169 0.000 1.202 166 D HN 0.303 nan 8.370 nan 0.000 0.426 167 T N 0.964 115.392 114.554 -0.209 0.000 2.756 167 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 167 T C 0.140 174.748 174.700 -0.152 0.000 0.985 167 T CA -0.726 61.261 62.100 -0.188 0.000 0.955 167 T CB 1.208 69.972 68.868 -0.174 0.000 0.930 167 T HN 0.367 nan 8.240 nan 0.000 0.451 168 A N 4.363 127.096 122.820 -0.146 0.000 2.440 168 A HA 0.441 4.761 4.320 -0.000 0.000 0.251 168 A C 0.325 177.831 177.584 -0.130 0.000 1.089 168 A CA -0.515 51.444 52.037 -0.131 0.000 0.779 168 A CB 0.148 19.076 19.000 -0.121 0.000 1.022 168 A HN 0.830 nan 8.150 nan 0.000 0.492 169 N N 2.224 120.837 118.700 -0.145 0.000 2.442 169 N HA 0.239 4.979 4.740 -0.000 0.000 0.274 169 N C -1.672 173.706 175.510 -0.221 0.000 1.002 169 N CA -0.528 52.420 53.050 -0.170 0.000 0.910 169 N CB 1.751 40.139 38.487 -0.166 0.000 1.244 169 N HN 0.601 nan 8.380 nan 0.000 0.492 170 D N 1.286 121.526 120.400 -0.266 0.000 2.175 170 D HA 0.389 5.029 4.640 -0.000 0.000 0.248 170 D C -0.205 175.707 176.300 -0.646 0.000 1.047 170 D CA -0.172 53.555 54.000 -0.454 0.000 0.883 170 D CB 2.467 43.003 40.800 -0.441 0.000 1.180 170 D HN 0.037 nan 8.370 nan 0.000 0.438 171 V N 2.195 121.642 119.914 -0.777 0.000 2.656 171 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 171 V C -0.803 174.791 176.094 -0.832 0.000 1.051 171 V CA -0.826 61.091 62.300 -0.639 0.000 0.893 171 V CB 1.366 32.993 31.823 -0.327 0.000 0.999 171 V HN 0.321 nan 8.190 nan 0.000 0.426 172 F N 2.554 122.455 119.950 -0.080 0.000 2.427 172 F HA 0.510 5.037 4.527 -0.000 0.000 0.348 172 F C 0.089 175.899 175.800 0.017 0.000 1.125 172 F CA -0.567 57.419 58.000 -0.023 0.000 0.989 172 F CB 1.487 40.497 39.000 0.016 0.000 1.165 172 F HN 0.460 nan 8.300 nan 0.000 0.442 173 D N 3.270 123.761 120.400 0.153 0.000 2.375 173 D HA 0.593 5.233 4.640 -0.000 0.000 0.247 173 D C -1.579 174.844 176.300 0.205 0.000 1.061 173 D CA -0.291 53.816 54.000 0.178 0.000 0.834 173 D CB 2.459 43.341 40.800 0.136 0.000 1.247 173 D HN 0.330 nan 8.370 nan 0.000 0.489 174 V N 4.140 124.204 119.914 0.250 0.000 2.577 174 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 174 V C -0.266 175.995 176.094 0.278 0.000 1.042 174 V CA -0.741 61.701 62.300 0.236 0.000 0.872 174 V CB 1.972 33.929 31.823 0.224 0.000 0.998 174 V HN 0.507 nan 8.190 nan 0.000 0.423 175 R N 3.221 123.865 120.500 0.240 0.000 2.686 175 R HA 0.761 5.101 4.340 -0.000 0.000 0.283 175 R C -1.700 174.713 176.300 0.189 0.000 0.978 175 R CA -0.733 55.519 56.100 0.253 0.000 0.897 175 R CB 2.363 32.776 30.300 0.188 0.000 1.192 175 R HN 0.542 nan 8.270 nan 0.000 0.457 176 L N 2.151 123.496 121.223 0.203 0.000 2.372 176 L HA 0.787 5.127 4.340 -0.000 0.000 0.273 176 L C -1.219 175.746 176.870 0.158 0.000 0.989 176 L CA -0.173 54.763 54.840 0.160 0.000 0.841 176 L CB 1.538 43.713 42.059 0.194 0.000 1.225 176 L HN 0.823 nan 8.230 nan 0.000 0.414 177 A N 2.948 125.829 122.820 0.101 0.000 2.387 177 A HA 0.798 5.118 4.320 -0.000 0.000 0.303 177 A C 0.781 178.402 177.584 0.060 0.000 1.145 177 A CA -0.093 51.999 52.037 0.092 0.000 0.801 177 A CB 1.213 20.246 19.000 0.056 0.000 1.342 177 A HN 1.779 nan 8.150 nan 0.000 0.440 178 G N -0.801 108.033 108.800 0.057 0.000 2.137 178 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 178 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 178 G C -0.091 174.857 174.900 0.080 0.000 1.002 178 G CA 0.281 45.405 45.100 0.041 0.000 0.702 178 G HN 0.853 nan 8.290 nan 0.000 0.515 179 L N 0.842 122.138 121.223 0.122 0.000 2.369 179 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 179 L C 0.716 177.662 176.870 0.127 0.000 1.108 179 L CA -0.417 54.519 54.840 0.160 0.000 0.852 179 L CB 0.840 43.010 42.059 0.185 0.000 1.169 179 L HN 0.092 nan 8.230 nan 0.000 0.452 180 Q N 2.698 122.567 119.800 0.115 0.000 2.348 180 Q HA 0.062 4.402 4.340 -0.000 0.000 0.251 180 Q C 1.121 177.184 176.000 0.106 0.000 1.113 180 Q CA 0.075 55.935 55.803 0.095 0.000 0.902 180 Q CB 1.169 29.953 28.738 0.078 0.000 1.333 180 Q HN 0.772 nan 8.270 nan 0.000 0.457 181 T N -1.018 113.615 114.554 0.133 0.000 3.031 181 T HA 0.047 4.397 4.350 -0.000 0.000 0.254 181 T C 0.690 175.456 174.700 0.110 0.000 1.060 181 T CA 0.195 62.375 62.100 0.132 0.000 1.135 181 T CB 0.300 69.279 68.868 0.185 0.000 0.896 181 T HN 0.583 nan 8.240 nan 0.000 0.472 182 N N 0.275 119.052 118.700 0.128 0.000 3.046 182 N HA 0.261 5.001 4.740 -0.000 0.000 0.243 182 N C -3.652 171.913 175.510 0.091 0.000 1.452 182 N CA -1.680 51.428 53.050 0.097 0.000 0.882 182 N CB 0.824 39.370 38.487 0.100 0.000 1.425 182 N HN -0.107 nan 8.380 nan 0.000 0.517 183 P HA 0.110 nan 4.420 nan 0.000 0.260 183 P C -0.542 176.797 177.300 0.065 0.000 1.185 183 P CA 0.769 63.903 63.100 0.056 0.000 0.763 183 P CB -0.009 31.717 31.700 0.044 0.000 0.776 184 D N 0.508 120.939 120.400 0.052 0.000 3.076 184 D HA -0.136 4.504 4.640 -0.000 0.000 0.218 184 D C 0.648 176.973 176.300 0.041 0.000 1.156 184 D CA 1.799 55.826 54.000 0.045 0.000 0.921 184 D CB -1.565 39.266 40.800 0.052 0.000 1.113 184 D HN 0.637 nan 8.370 nan 0.000 0.418 185 G N -0.500 108.337 108.800 0.062 0.000 2.513 185 G HA2 0.617 4.577 3.960 -0.000 0.000 0.317 185 G HA3 0.617 4.577 3.960 -0.000 0.000 0.317 185 G C -0.529 174.362 174.900 -0.015 0.000 1.277 185 G CA -0.366 44.754 45.100 0.034 0.000 0.955 185 G HN 0.108 nan 8.290 nan 0.000 0.484 186 V N 1.864 121.651 119.914 -0.211 0.000 2.962 186 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 186 V C -0.945 175.120 176.094 -0.049 0.000 1.099 186 V CA -0.835 61.427 62.300 -0.065 0.000 0.971 186 V CB 2.105 33.896 31.823 -0.053 0.000 1.028 186 V HN 0.763 nan 8.190 nan 0.000 0.430 187 L N 2.782 124.071 121.223 0.109 0.000 2.381 187 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 187 L C -0.610 176.363 176.870 0.171 0.000 0.997 187 L CA 0.052 55.004 54.840 0.187 0.000 0.818 187 L CB 1.943 44.151 42.059 0.248 0.000 1.310 187 L HN 0.848 nan 8.230 nan 0.000 0.416 188 E N 3.847 124.168 120.200 0.201 0.000 2.248 188 E HA 0.577 4.926 4.350 -0.000 0.000 0.267 188 E C -1.945 174.803 176.600 0.248 0.000 0.877 188 E CA -0.731 55.807 56.400 0.230 0.000 0.759 188 E CB 1.503 31.372 29.700 0.282 0.000 1.182 188 E HN 0.514 nan 8.360 nan 0.000 0.418 189 L N 2.777 124.150 121.223 0.251 0.000 2.346 189 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 189 L C 0.072 177.127 176.870 0.309 0.000 1.007 189 L CA -0.464 54.514 54.840 0.230 0.000 0.818 189 L CB 1.745 43.926 42.059 0.204 0.000 1.284 189 L HN 0.696 nan 8.230 nan 0.000 0.424 190 G N 1.687 110.646 108.800 0.265 0.000 2.719 190 G HA2 0.657 4.617 3.960 -0.000 0.000 0.298 190 G HA3 0.657 4.617 3.960 -0.000 0.000 0.298 190 G C -1.987 173.066 174.900 0.256 0.000 1.411 190 G CA -0.387 44.952 45.100 0.397 0.000 0.991 190 G HN 0.298 nan 8.290 nan 0.000 0.509 191 V N 1.453 121.550 119.914 0.304 0.000 2.656 191 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 191 V C -1.199 175.016 176.094 0.202 0.000 1.051 191 V CA -0.873 61.562 62.300 0.226 0.000 0.893 191 V CB 2.222 34.260 31.823 0.359 0.000 0.999 191 V HN 0.725 nan 8.190 nan 0.000 0.426 192 D N 2.458 122.896 120.400 0.063 0.000 2.757 192 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 192 D C -1.707 174.537 176.300 -0.093 0.000 1.168 192 D CA -0.212 53.813 54.000 0.041 0.000 0.870 192 D CB 2.812 43.626 40.800 0.023 0.000 1.411 192 D HN 0.543 nan 8.370 nan 0.000 0.525 193 Y N 1.156 121.294 120.300 -0.270 0.000 2.331 193 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 193 Y C -0.498 175.236 175.900 -0.278 0.000 0.960 193 Y CA -0.640 57.092 58.100 -0.615 0.000 1.130 193 Y CB 1.645 39.541 38.460 -0.941 0.000 1.164 193 Y HN 0.387 nan 8.280 nan 0.000 0.458 194 G N 6.031 114.204 108.800 -1.046 0.000 2.524 194 G HA2 0.712 4.672 3.960 -0.000 0.000 0.310 194 G HA3 0.712 4.672 3.960 -0.000 0.000 0.310 194 G C -1.774 172.639 174.900 -0.811 0.000 1.279 194 G CA -1.286 43.364 45.100 -0.750 0.000 0.974 194 G HN 0.869 nan 8.290 nan 0.000 0.484 195 R N 0.070 120.284 120.500 -0.476 0.000 2.643 195 R HA 0.736 5.076 4.340 -0.000 0.000 0.269 195 R C -0.609 175.597 176.300 -0.156 0.000 1.037 195 R CA -0.861 55.066 56.100 -0.289 0.000 0.894 195 R CB 1.376 31.572 30.300 -0.173 0.000 1.238 195 R HN 0.809 nan 8.270 nan 0.000 0.459 196 A N 1.942 124.697 122.820 -0.109 0.000 2.440 196 A HA 0.238 4.558 4.320 -0.000 0.000 0.251 196 A C -0.504 177.050 177.584 -0.049 0.000 1.089 196 A CA -0.335 51.651 52.037 -0.086 0.000 0.779 196 A CB 0.215 19.174 19.000 -0.069 0.000 1.022 196 A HN 0.712 nan 8.150 nan 0.000 0.492 197 N N 1.732 120.399 118.700 -0.055 0.000 2.626 197 N HA 0.298 5.038 4.740 -0.000 0.000 0.249 197 N C -0.418 175.064 175.510 -0.046 0.000 1.021 197 N CA -0.132 52.902 53.050 -0.027 0.000 0.886 197 N CB 0.949 39.425 38.487 -0.018 0.000 1.149 197 N HN 0.681 nan 8.380 nan 0.000 0.517 198 T N 0.184 114.722 114.554 -0.027 0.000 2.910 198 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 198 T C 0.523 175.211 174.700 -0.020 0.000 1.015 198 T CA -0.422 61.656 62.100 -0.036 0.000 1.094 198 T CB 0.602 69.476 68.868 0.011 0.000 0.968 198 T HN 0.308 nan 8.240 nan 0.000 0.521 199 T N 2.599 117.117 114.554 -0.061 0.000 2.926 199 T HA 0.131 4.481 4.350 -0.000 0.000 0.307 199 T C 0.336 175.103 174.700 0.112 0.000 1.059 199 T CA -0.246 61.839 62.100 -0.024 0.000 1.122 199 T CB 0.376 69.151 68.868 -0.155 0.000 0.972 199 T HN 0.811 nan 8.240 nan 0.000 0.545 200 D N 0.279 120.738 120.400 0.098 0.000 2.493 200 D HA 0.335 4.974 4.640 -0.000 0.000 0.240 200 D C 1.335 177.728 176.300 0.154 0.000 1.142 200 D CA 1.691 55.753 54.000 0.103 0.000 0.872 200 D CB -0.103 40.734 40.800 0.062 0.000 1.173 200 D HN 0.729 nan 8.370 nan 0.000 0.467 201 G N 2.155 111.010 108.800 0.092 0.000 2.279 201 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 201 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 201 G C -0.030 174.807 174.900 -0.104 0.000 1.015 201 G CA 0.145 45.236 45.100 -0.014 0.000 0.621 201 G HN 0.498 nan 8.290 nan 0.000 0.506 202 Y N 1.140 121.421 120.300 -0.032 0.000 2.376 202 Y HA 0.740 5.290 4.550 -0.000 0.000 0.325 202 Y C 0.855 176.742 175.900 -0.022 0.000 1.199 202 Y CA -0.257 57.801 58.100 -0.070 0.000 1.206 202 Y CB 1.322 39.708 38.460 -0.125 0.000 1.229 202 Y HN 0.116 nan 8.280 nan 0.000 0.480 203 K N 1.470 121.954 120.400 0.140 0.000 2.512 203 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 203 K C -1.560 175.179 176.600 0.233 0.000 0.966 203 K CA -0.909 55.497 56.287 0.200 0.000 0.851 203 K CB 2.343 35.038 32.500 0.324 0.000 1.395 203 K HN 0.442 nan 8.250 nan 0.000 0.440 204 L N 1.721 123.085 121.223 0.235 0.000 2.418 204 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 204 L C 0.577 177.706 176.870 0.432 0.000 1.143 204 L CA -0.605 54.384 54.840 0.248 0.000 0.809 204 L CB 1.090 43.229 42.059 0.133 0.000 1.124 204 L HN 0.746 nan 8.230 nan 0.000 0.456 205 A N 1.231 124.349 122.820 0.497 0.000 2.386 205 A HA 0.092 4.412 4.320 -0.000 0.000 0.246 205 A C -0.200 177.495 177.584 0.184 0.000 1.089 205 A CA -0.433 51.846 52.037 0.404 0.000 0.790 205 A CB 0.021 19.212 19.000 0.319 0.000 1.042 205 A HN 0.708 nan 8.150 nan 0.000 0.497 206 D N -0.284 120.157 120.400 0.069 0.000 2.455 206 D HA 0.396 5.036 4.640 -0.000 0.000 0.241 206 D C 1.292 177.618 176.300 0.042 0.000 1.138 206 D CA 1.948 55.966 54.000 0.030 0.000 0.877 206 D CB 0.798 41.586 40.800 -0.020 0.000 1.187 206 D HN 1.085 nan 8.370 nan 0.000 0.451 207 G N 1.358 110.179 108.800 0.036 0.000 2.195 207 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 207 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 207 G C 0.520 175.433 174.900 0.022 0.000 0.984 207 G CA 0.224 45.340 45.100 0.026 0.000 0.633 207 G HN 0.861 nan 8.290 nan 0.000 0.525 208 A N 0.900 123.744 122.820 0.039 0.000 2.520 208 A HA 0.604 4.924 4.320 -0.000 0.000 0.245 208 A C 1.822 179.416 177.584 0.016 0.000 1.072 208 A CA 1.366 53.417 52.037 0.025 0.000 0.761 208 A CB 0.260 19.289 19.000 0.049 0.000 1.004 208 A HN 1.731 nan 8.150 nan 0.000 0.499 209 S N 2.262 117.958 115.700 -0.005 0.000 2.399 209 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 209 S C 1.544 176.153 174.600 0.015 0.000 1.022 209 S CA 1.476 59.679 58.200 0.006 0.000 0.983 209 S CB -0.430 62.765 63.200 -0.008 0.000 0.803 209 S HN 1.203 nan 8.310 nan 0.000 0.480 210 K N 0.774 121.172 120.400 -0.003 0.000 6.035 210 K HA -0.321 3.999 4.320 -0.000 0.000 0.451 210 K C -0.484 176.089 176.600 -0.045 0.000 0.399 210 K CA 2.184 58.467 56.287 -0.008 0.000 1.899 210 K CB -2.026 30.491 32.500 0.028 0.000 0.814 210 K HN 0.734 nan 8.250 nan 0.000 0.694 211 D N -1.255 119.124 120.400 -0.035 0.000 2.752 211 D HA 0.695 5.335 4.640 -0.000 0.000 0.313 211 D C 0.035 176.279 176.300 -0.094 0.000 1.225 211 D CA 0.165 54.090 54.000 -0.125 0.000 0.976 211 D CB 1.399 42.158 40.800 -0.069 0.000 1.443 211 D HN 0.453 nan 8.370 nan 0.000 0.515 212 G N -2.236 106.428 108.800 -0.227 0.000 2.356 212 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 212 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 212 G C -2.331 172.427 174.900 -0.237 0.000 1.423 212 G CA -1.089 43.966 45.100 -0.076 0.000 0.806 212 G HN 0.322 nan 8.290 nan 0.000 0.527 213 W N -0.513 120.745 121.300 -0.070 0.000 2.962 213 W HA 0.826 5.485 4.660 -0.000 0.000 0.341 213 W C 0.025 176.305 176.519 -0.399 0.000 1.155 213 W CA -0.792 56.433 57.345 -0.199 0.000 1.165 213 W CB 2.527 31.889 29.460 -0.164 0.000 1.435 213 W HN 0.532 nan 8.180 nan 0.000 0.546 214 M N 2.446 121.837 119.600 -0.349 0.000 2.322 214 M HA 0.535 5.015 4.480 -0.000 0.000 0.286 214 M C -2.224 173.720 176.300 -0.594 0.000 1.111 214 M CA -0.415 54.652 55.300 -0.389 0.000 0.941 214 M CB 1.505 33.959 32.600 -0.243 0.000 1.671 214 M HN 0.378 nan 8.290 nan 0.000 0.470 215 F N 1.548 121.488 119.950 -0.015 0.000 2.520 215 F HA 0.671 5.198 4.527 -0.000 0.000 0.322 215 F C -0.138 175.553 175.800 -0.182 0.000 1.103 215 F CA -0.556 57.426 58.000 -0.031 0.000 0.926 215 F CB 2.497 41.519 39.000 0.037 0.000 1.154 215 F HN 0.365 nan 8.300 nan 0.000 0.453 216 T N 2.160 116.631 114.554 -0.137 0.000 2.886 216 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 216 T C -1.086 173.520 174.700 -0.158 0.000 1.012 216 T CA -0.779 61.105 62.100 -0.361 0.000 0.982 216 T CB 1.734 69.914 68.868 -1.146 0.000 1.018 216 T HN 0.733 nan 8.240 nan 0.000 0.451 217 A N 2.669 125.448 122.820 -0.068 0.000 2.353 217 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 217 A C -0.692 176.940 177.584 0.080 0.000 1.089 217 A CA -0.679 51.392 52.037 0.057 0.000 0.736 217 A CB 1.111 20.173 19.000 0.102 0.000 1.195 217 A HN 0.798 nan 8.150 nan 0.000 0.447 218 E N 2.121 122.422 120.200 0.168 0.000 2.218 218 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 218 E C -1.472 175.293 176.600 0.275 0.000 0.879 218 E CA -0.511 56.025 56.400 0.226 0.000 0.762 218 E CB 1.041 30.929 29.700 0.313 0.000 1.166 218 E HN 0.811 nan 8.360 nan 0.000 0.415 219 H N 3.597 122.795 119.070 0.214 0.000 2.476 219 H HA 0.367 4.923 4.556 -0.000 0.000 0.328 219 H C -1.255 174.179 175.328 0.177 0.000 1.073 219 H CA -0.292 55.877 56.048 0.201 0.000 1.229 219 H CB 1.482 31.384 29.762 0.234 0.000 1.432 219 H HN 0.426 nan 8.280 nan 0.000 0.477 220 T N 4.971 119.307 114.554 -0.362 0.000 2.779 220 T HA 0.126 4.476 4.350 -0.000 0.000 0.280 220 T C -0.265 174.238 174.700 -0.328 0.000 0.987 220 T CA -0.683 61.287 62.100 -0.217 0.000 0.966 220 T CB 1.537 70.308 68.868 -0.163 0.000 0.933 220 T HN 0.505 nan 8.240 nan 0.000 0.442 221 Q N 2.165 121.939 119.800 -0.044 0.000 2.333 221 Q HA 0.489 4.829 4.340 -0.000 0.000 0.268 221 Q C -0.906 175.163 176.000 0.114 0.000 1.007 221 Q CA -0.353 55.482 55.803 0.054 0.000 0.810 221 Q CB 1.190 30.056 28.738 0.213 0.000 1.264 221 Q HN 0.595 nan 8.270 nan 0.000 0.452 222 S N 5.270 121.020 115.700 0.083 0.000 2.523 222 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 222 S C -0.216 174.444 174.600 0.099 0.000 1.281 222 S CA -0.369 57.893 58.200 0.104 0.000 1.050 222 S CB 0.083 63.323 63.200 0.066 0.000 0.937 222 S HN 0.715 nan 8.310 nan 0.000 0.492 223 M N 0.457 120.122 119.600 0.107 0.000 2.853 223 M HA 0.393 4.873 4.480 -0.000 0.000 0.273 223 M C -1.423 174.927 176.300 0.083 0.000 1.128 223 M CA -1.114 54.237 55.300 0.086 0.000 0.814 223 M CB 0.389 33.041 32.600 0.088 0.000 1.667 223 M HN 0.178 nan 8.290 nan 0.000 0.519 224 L N 0.708 121.972 121.223 0.068 0.000 3.936 224 L HA -0.231 4.109 4.340 -0.000 0.000 0.453 224 L C 0.372 177.287 176.870 0.075 0.000 1.158 224 L CA 1.640 56.520 54.840 0.065 0.000 0.831 224 L CB -2.436 39.662 42.059 0.064 0.000 1.746 224 L HN 1.044 nan 8.230 nan 0.000 0.912 225 K N -1.940 118.506 120.400 0.076 0.000 3.035 225 K HA -0.174 4.146 4.320 -0.000 0.000 0.262 225 K C 1.018 177.684 176.600 0.111 0.000 1.024 225 K CA 0.911 57.249 56.287 0.086 0.000 0.748 225 K CB -1.284 31.262 32.500 0.078 0.000 1.247 225 K HN 0.867 nan 8.250 nan 0.000 0.482 226 G N -0.741 108.128 108.800 0.115 0.000 2.726 226 G HA2 0.604 4.564 3.960 -0.000 0.000 0.198 226 G HA3 0.604 4.564 3.960 -0.000 0.000 0.198 226 G C -1.539 173.463 174.900 0.169 0.000 1.195 226 G CA -0.166 45.010 45.100 0.126 0.000 0.951 226 G HN 0.314 nan 8.290 nan 0.000 0.532 227 Y N -1.178 119.189 120.300 0.111 0.000 2.764 227 Y HA 0.793 5.343 4.550 -0.000 0.000 0.331 227 Y C -1.301 174.650 175.900 0.086 0.000 1.280 227 Y CA -1.465 56.678 58.100 0.071 0.000 1.065 227 Y CB 1.594 40.062 38.460 0.014 0.000 1.319 227 Y HN 0.654 nan 8.280 nan 0.000 0.453 228 N N 1.295 120.200 118.700 0.342 0.000 2.425 228 N HA 0.328 5.068 4.740 -0.000 0.000 0.289 228 N C -2.204 173.480 175.510 0.291 0.000 1.074 228 N CA -0.618 52.596 53.050 0.274 0.000 0.905 228 N CB 2.389 41.049 38.487 0.287 0.000 1.586 228 N HN 0.827 nan 8.380 nan 0.000 0.490 229 K N 2.448 122.940 120.400 0.154 0.000 2.292 229 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 229 K C -1.398 175.329 176.600 0.212 0.000 0.940 229 K CA -0.638 55.709 56.287 0.100 0.000 0.811 229 K CB 1.934 34.357 32.500 -0.127 0.000 1.120 229 K HN 0.352 nan 8.250 nan 0.000 0.428 230 F N 3.808 123.852 119.950 0.158 0.000 2.427 230 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 230 F C -1.059 174.828 175.800 0.145 0.000 1.125 230 F CA -0.751 57.341 58.000 0.154 0.000 0.989 230 F CB 0.953 40.050 39.000 0.162 0.000 1.165 230 F HN 0.121 nan 8.300 nan 0.000 0.442 231 V N 6.263 125.869 119.914 -0.513 0.000 2.628 231 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 231 V C -0.848 174.930 176.094 -0.526 0.000 1.045 231 V CA -0.941 61.127 62.300 -0.387 0.000 0.905 231 V CB 1.722 33.364 31.823 -0.301 0.000 0.997 231 V HN 0.547 nan 8.190 nan 0.000 0.436 232 V N 4.147 123.897 119.914 -0.274 0.000 2.577 232 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 232 V C -0.636 175.445 176.094 -0.021 0.000 1.042 232 V CA -0.440 61.799 62.300 -0.102 0.000 0.872 232 V CB 1.840 33.682 31.823 0.031 0.000 0.998 232 V HN 0.994 nan 8.190 nan 0.000 0.423 233 Q N 2.993 122.807 119.800 0.023 0.000 2.389 233 Q HA 0.605 4.945 4.340 -0.000 0.000 0.277 233 Q C -1.981 173.990 176.000 -0.048 0.000 1.082 233 Q CA -0.829 54.952 55.803 -0.037 0.000 0.810 233 Q CB 3.471 32.140 28.738 -0.115 0.000 1.374 233 Q HN 0.741 nan 8.270 nan 0.000 0.422 234 Y N 0.725 120.859 120.300 -0.276 0.000 2.354 234 Y HA 0.716 5.266 4.550 -0.000 0.000 0.330 234 Y C -1.708 174.056 175.900 -0.228 0.000 1.011 234 Y CA -0.582 57.199 58.100 -0.532 0.000 1.099 234 Y CB 1.275 39.255 38.460 -0.799 0.000 1.179 234 Y HN 0.739 nan 8.280 nan 0.000 0.442 235 A N 3.656 126.026 122.820 -0.749 0.000 2.354 235 A HA 0.891 5.210 4.320 -0.000 0.000 0.321 235 A C -0.952 176.249 177.584 -0.639 0.000 1.125 235 A CA -0.723 51.003 52.037 -0.518 0.000 0.799 235 A CB 1.697 20.521 19.000 -0.293 0.000 1.293 235 A HN 0.654 nan 8.150 nan 0.000 0.452 236 T N 0.989 115.362 114.554 -0.301 0.000 2.916 236 T HA 0.516 4.866 4.350 -0.000 0.000 0.298 236 T C -0.319 174.376 174.700 -0.008 0.000 1.031 236 T CA 0.164 62.174 62.100 -0.149 0.000 0.993 236 T CB 0.977 69.855 68.868 0.017 0.000 1.045 236 T HN 0.823 nan 8.240 nan 0.000 0.454 237 D N 2.252 122.684 120.400 0.054 0.000 4.056 237 D HA -0.334 4.306 4.640 -0.000 0.000 0.169 237 D C 1.826 178.166 176.300 0.067 0.000 0.744 237 D CA 2.030 56.085 54.000 0.091 0.000 1.006 237 D CB -1.243 39.608 40.800 0.085 0.000 0.448 237 D HN 0.711 nan 8.370 nan 0.000 0.412 238 A N -0.042 122.782 122.820 0.007 0.000 2.084 238 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 238 A C 2.062 179.619 177.584 -0.045 0.000 1.161 238 A CA 2.615 54.630 52.037 -0.037 0.000 0.653 238 A CB -0.382 18.562 19.000 -0.093 0.000 0.802 238 A HN 0.429 nan 8.150 nan 0.000 0.457 239 M N 0.051 119.617 119.600 -0.056 0.000 2.561 239 M HA -0.008 4.472 4.480 -0.000 0.000 0.238 239 M C 1.875 178.152 176.300 -0.038 0.000 1.131 239 M CA 1.517 56.771 55.300 -0.077 0.000 1.046 239 M CB -1.261 31.264 32.600 -0.125 0.000 1.532 239 M HN 0.660 nan 8.290 nan 0.000 0.497 240 T N -3.302 111.275 114.554 0.039 0.000 3.054 240 T HA 0.011 4.361 4.350 -0.000 0.000 0.259 240 T C 1.760 176.555 174.700 0.159 0.000 1.092 240 T CA 1.170 63.312 62.100 0.070 0.000 1.121 240 T CB -0.339 68.630 68.868 0.168 0.000 0.912 240 T HN 0.183 nan 8.240 nan 0.000 0.489 241 T N 1.813 116.501 114.554 0.223 0.000 2.639 241 T HA -0.083 4.267 4.350 -0.000 0.000 0.261 241 T C 1.993 176.753 174.700 0.099 0.000 1.053 241 T CA 1.270 63.510 62.100 0.234 0.000 1.158 241 T CB -0.382 68.570 68.868 0.139 0.000 0.863 241 T HN 0.345 nan 8.240 nan 0.000 0.413 242 Q N 0.628 120.447 119.800 0.031 0.000 2.083 242 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 242 Q C 1.723 177.722 176.000 -0.003 0.000 0.969 242 Q CA 1.312 57.110 55.803 -0.007 0.000 0.838 242 Q CB -0.464 28.248 28.738 -0.043 0.000 0.900 242 Q HN 0.706 nan 8.270 nan 0.000 0.436 243 G N 1.147 109.942 108.800 -0.007 0.000 2.179 243 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 243 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 243 G C 0.447 175.338 174.900 -0.014 0.000 1.010 243 G CA 0.902 45.996 45.100 -0.011 0.000 0.736 243 G HN 0.448 nan 8.290 nan 0.000 0.513 244 K N -1.272 119.112 120.400 -0.026 0.000 2.520 244 K HA 0.473 4.793 4.320 -0.000 0.000 0.206 244 K C 1.549 178.190 176.600 0.069 0.000 1.122 244 K CA 0.301 56.588 56.287 -0.000 0.000 1.045 244 K CB 1.309 33.779 32.500 -0.050 0.000 0.932 244 K HN 1.136 nan 8.250 nan 0.000 0.571 245 G N 1.194 110.003 108.800 0.014 0.000 2.255 245 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.196 245 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.196 245 G C -0.189 174.692 174.900 -0.031 0.000 0.998 245 G CA -0.524 44.602 45.100 0.045 0.000 0.656 245 G HN 0.206 nan 8.290 nan 0.000 0.490 246 Q N 0.576 120.340 119.800 -0.060 0.000 2.230 246 Q HA 0.682 5.022 4.340 -0.000 0.000 0.248 246 Q C 0.234 176.161 176.000 -0.121 0.000 0.915 246 Q CA 0.116 55.858 55.803 -0.102 0.000 0.900 246 Q CB 1.765 30.445 28.738 -0.098 0.000 1.229 246 Q HN 0.610 nan 8.270 nan 0.000 0.439 247 A N 2.587 125.311 122.820 -0.160 0.000 2.309 247 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 247 A C -0.375 177.131 177.584 -0.131 0.000 1.165 247 A CA -0.583 51.355 52.037 -0.166 0.000 0.821 247 A CB 0.508 19.367 19.000 -0.235 0.000 1.102 247 A HN 0.600 nan 8.150 nan 0.000 0.500 248 R N 2.885 123.323 120.500 -0.103 0.000 2.724 248 R HA 0.212 4.552 4.340 -0.000 0.000 0.284 248 R C 1.007 177.256 176.300 -0.084 0.000 1.481 248 R CA 0.202 56.251 56.100 -0.085 0.000 1.652 248 R CB 0.635 30.901 30.300 -0.058 0.000 1.175 248 R HN 0.890 nan 8.270 nan 0.000 0.613 249 G N 0.422 109.164 108.800 -0.096 0.000 2.534 249 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 249 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 249 G C 0.929 175.794 174.900 -0.058 0.000 1.128 249 G CA 0.581 45.633 45.100 -0.080 0.000 0.784 249 G HN 0.450 nan 8.290 nan 0.000 0.542 250 S N -0.351 115.310 115.700 -0.064 0.000 2.663 250 S HA 0.190 4.660 4.470 -0.000 0.000 0.243 250 S C -0.093 174.477 174.600 -0.051 0.000 1.009 250 S CA -0.376 57.797 58.200 -0.045 0.000 0.988 250 S CB 0.323 63.486 63.200 -0.061 0.000 0.896 250 S HN 0.143 nan 8.310 nan 0.000 0.502 251 D N 1.517 121.873 120.400 -0.073 0.000 2.493 251 D HA 0.420 5.060 4.640 -0.000 0.000 0.240 251 D C 1.374 177.611 176.300 -0.106 0.000 1.142 251 D CA 2.048 55.993 54.000 -0.092 0.000 0.872 251 D CB 0.039 40.775 40.800 -0.107 0.000 1.173 251 D HN 0.453 nan 8.370 nan 0.000 0.467 252 G N 2.157 110.902 108.800 -0.091 0.000 2.184 252 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 252 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 252 G C 0.381 175.276 174.900 -0.009 0.000 0.995 252 G CA 0.131 45.179 45.100 -0.086 0.000 0.651 252 G HN 0.617 nan 8.290 nan 0.000 0.511 253 S N 0.342 116.059 115.700 0.029 0.000 2.585 253 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 253 S C 0.438 175.115 174.600 0.128 0.000 1.339 253 S CA 0.601 58.869 58.200 0.114 0.000 1.028 253 S CB 1.564 64.861 63.200 0.162 0.000 0.906 253 S HN 1.850 nan 8.310 nan 0.000 0.528 254 S N 0.166 115.980 115.700 0.191 0.000 2.595 254 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 254 S C -1.050 173.704 174.600 0.257 0.000 1.145 254 S CA -0.848 57.470 58.200 0.196 0.000 0.825 254 S CB 1.303 64.593 63.200 0.150 0.000 1.107 254 S HN 1.031 nan 8.310 nan 0.000 0.461 255 S N 0.273 116.151 115.700 0.297 0.000 2.596 255 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 255 S C -1.267 173.589 174.600 0.427 0.000 1.155 255 S CA -0.994 57.430 58.200 0.374 0.000 0.827 255 S CB 1.210 64.679 63.200 0.449 0.000 1.130 255 S HN 2.000 nan 8.310 nan 0.000 0.467 256 F N -1.188 118.892 119.950 0.217 0.000 2.591 256 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 256 F C -1.042 174.867 175.800 0.181 0.000 1.098 256 F CA -0.677 57.424 58.000 0.169 0.000 0.937 256 F CB 1.425 40.501 39.000 0.127 0.000 1.250 256 F HN 0.580 nan 8.300 nan 0.000 0.447 257 T N 2.887 117.496 114.554 0.091 0.000 2.856 257 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 257 T C -0.844 173.902 174.700 0.077 0.000 1.008 257 T CA -0.662 61.407 62.100 -0.052 0.000 0.997 257 T CB 1.883 70.725 68.868 -0.044 0.000 0.992 257 T HN 0.880 nan 8.240 nan 0.000 0.454 266 I N 2.316 122.748 120.570 -0.231 0.000 2.418 266 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 266 I C -0.379 175.324 176.117 -0.689 0.000 1.008 266 I CA -0.946 60.087 61.300 -0.444 0.000 1.104 266 I CB 1.596 39.338 38.000 -0.430 0.000 1.264 266 I HN 0.317 nan 8.210 nan 0.000 0.438 267 N N 6.436 124.637 118.700 -0.833 0.000 2.434 267 N HA 0.325 5.065 4.740 -0.000 0.000 0.272 267 N C -1.368 173.474 175.510 -1.113 0.000 1.040 267 N CA -0.269 52.180 53.050 -1.001 0.000 0.956 267 N CB 1.347 38.951 38.487 -1.472 0.000 1.108 267 N HN 0.375 nan 8.380 nan 0.000 0.481 268 Y N 0.190 120.117 120.300 -0.623 0.000 2.341 268 Y HA 0.442 4.992 4.550 -0.000 0.000 0.338 268 Y C 0.217 176.105 175.900 -0.019 0.000 0.965 268 Y CA -1.072 56.792 58.100 -0.392 0.000 1.108 268 Y CB 1.499 39.494 38.460 -0.774 0.000 1.180 268 Y HN 0.497 nan 8.280 nan 0.000 0.458 269 A N 4.418 127.395 122.820 0.262 0.000 2.279 269 A HA 0.361 4.681 4.320 -0.000 0.000 0.306 269 A C -0.063 177.604 177.584 0.138 0.000 1.300 269 A CA -0.784 51.292 52.037 0.064 0.000 0.925 269 A CB -0.250 18.544 19.000 -0.343 0.000 1.152 269 A HN 0.778 nan 8.150 nan 0.000 0.544 270 N N 1.476 120.298 118.700 0.204 0.000 2.340 270 N HA 0.028 4.768 4.740 -0.000 0.000 0.236 270 N C 0.170 175.748 175.510 0.114 0.000 1.296 270 N CA 0.268 53.429 53.050 0.185 0.000 0.896 270 N CB 0.473 39.075 38.487 0.190 0.000 1.127 270 N HN 0.702 nan 8.380 nan 0.000 0.442 271 K N 0.521 120.972 120.400 0.085 0.000 2.350 271 K HA 0.135 4.455 4.320 -0.000 0.000 0.279 271 K C -0.679 175.959 176.600 0.062 0.000 1.027 271 K CA -0.449 55.874 56.287 0.059 0.000 0.969 271 K CB 0.493 33.016 32.500 0.038 0.000 0.954 271 K HN 0.170 nan 8.250 nan 0.000 0.474 272 V N 6.547 126.496 119.914 0.059 0.000 2.493 272 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 272 V C 0.761 176.852 176.094 -0.005 0.000 1.016 272 V CA 0.125 62.448 62.300 0.039 0.000 1.097 272 V CB 0.403 32.250 31.823 0.040 0.000 0.947 272 V HN 0.713 nan 8.190 nan 0.000 0.479 273 I N 6.440 126.992 120.570 -0.030 0.000 2.227 273 I HA 0.221 4.391 4.170 -0.000 0.000 0.297 273 I C 0.884 176.891 176.117 -0.182 0.000 1.173 273 I CA -0.646 60.606 61.300 -0.080 0.000 1.356 273 I CB -0.207 37.756 38.000 -0.063 0.000 1.485 273 I HN 0.899 nan 8.210 nan 0.000 0.604 274 N N 4.599 123.198 118.700 -0.168 0.000 2.260 274 N HA -0.069 4.671 4.740 -0.000 0.000 0.230 274 N C 0.219 175.461 175.510 -0.446 0.000 1.323 274 N CA -0.027 52.887 53.050 -0.226 0.000 0.897 274 N CB 0.220 38.633 38.487 -0.122 0.000 1.146 274 N HN 0.585 nan 8.380 nan 0.000 0.460 275 N N -1.480 116.968 118.700 -0.419 0.000 2.321 275 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 275 N C -1.032 174.386 175.510 -0.153 0.000 1.141 275 N CA -0.552 52.120 53.050 -0.629 0.000 0.864 275 N CB -0.558 37.765 38.487 -0.273 0.000 1.100 275 N HN 0.366 nan 8.380 nan 0.000 0.510 276 N N 0.789 119.436 118.700 -0.089 0.000 2.454 276 N HA 0.422 5.162 4.740 -0.000 0.000 0.260 276 N C 0.760 176.417 175.510 0.245 0.000 1.218 276 N CA 1.001 54.099 53.050 0.079 0.000 0.904 276 N CB 1.134 39.653 38.487 0.053 0.000 1.065 276 N HN 0.599 nan 8.380 nan 0.000 0.462 277 G N 0.998 109.960 108.800 0.270 0.000 2.373 277 G HA2 0.036 3.996 3.960 -0.000 0.000 0.250 277 G HA3 0.036 3.996 3.960 -0.000 0.000 0.250 277 G C -1.797 173.188 174.900 0.142 0.000 1.304 277 G CA -0.717 44.556 45.100 0.288 0.000 0.948 277 G HN 0.730 nan 8.290 nan 0.000 0.474 278 N N -1.221 117.504 118.700 0.042 0.000 2.708 278 N HA 0.597 5.337 4.740 -0.000 0.000 0.257 278 N C -1.068 174.321 175.510 -0.202 0.000 1.373 278 N CA -0.777 52.191 53.050 -0.137 0.000 0.843 278 N CB 2.380 40.825 38.487 -0.070 0.000 1.503 278 N HN 0.852 nan 8.380 nan 0.000 0.504 279 M N 0.862 120.242 119.600 -0.366 0.000 2.393 279 M HA 0.466 4.946 4.480 -0.000 0.000 0.299 279 M C -2.265 173.869 176.300 -0.276 0.000 1.103 279 M CA -0.552 54.594 55.300 -0.257 0.000 0.910 279 M CB 2.390 34.846 32.600 -0.240 0.000 1.659 279 M HN 0.744 nan 8.290 nan 0.000 0.445 280 W N 4.122 125.413 121.300 -0.015 0.000 2.600 280 W HA 0.587 5.247 4.660 -0.000 0.000 0.325 280 W C -0.663 175.826 176.519 -0.049 0.000 1.034 280 W CA -0.548 56.841 57.345 0.073 0.000 1.226 280 W CB 1.621 31.167 29.460 0.144 0.000 1.379 280 W HN 0.511 nan 8.180 nan 0.000 0.466 281 R N 4.755 125.399 120.500 0.241 0.000 2.502 281 R HA 0.598 4.938 4.340 -0.000 0.000 0.300 281 R C -1.482 174.862 176.300 0.073 0.000 0.984 281 R CA -0.517 55.621 56.100 0.063 0.000 0.882 281 R CB 0.924 31.218 30.300 -0.010 0.000 1.180 281 R HN 0.615 nan 8.270 nan 0.000 0.444 282 I N 6.087 126.677 120.570 0.034 0.000 2.410 282 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 282 I C -0.698 175.352 176.117 -0.111 0.000 1.009 282 I CA -0.694 60.580 61.300 -0.042 0.000 1.111 282 I CB 1.832 39.871 38.000 0.065 0.000 1.262 282 I HN 0.427 nan 8.210 nan 0.000 0.443 283 L N 6.047 127.129 121.223 -0.235 0.000 2.388 283 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 283 L C -1.682 175.147 176.870 -0.069 0.000 0.998 283 L CA -0.368 54.373 54.840 -0.166 0.000 0.817 283 L CB 2.487 44.372 42.059 -0.290 0.000 1.338 283 L HN 0.591 nan 8.230 nan 0.000 0.414 284 D N 2.378 122.861 120.400 0.139 0.000 2.890 284 D HA 0.357 4.997 4.640 -0.000 0.000 0.233 284 D C -1.639 174.875 176.300 0.357 0.000 1.306 284 D CA -0.177 54.005 54.000 0.304 0.000 0.929 284 D CB 1.431 42.490 40.800 0.432 0.000 1.512 284 D HN 0.769 nan 8.370 nan 0.000 0.568 285 H N 0.522 119.683 119.070 0.151 0.000 2.985 285 H HA 0.848 5.404 4.556 -0.000 0.000 0.360 285 H C -0.485 174.714 175.328 -0.214 0.000 1.221 285 H CA -0.933 55.089 56.048 -0.043 0.000 1.121 285 H CB 2.188 31.962 29.762 0.021 0.000 1.854 285 H HN 0.475 nan 8.280 nan 0.000 0.551 286 G N -0.696 107.604 108.800 -0.833 0.000 2.495 286 G HA2 0.626 4.586 3.960 -0.000 0.000 0.294 286 G HA3 0.626 4.586 3.960 -0.000 0.000 0.294 286 G C -1.918 172.483 174.900 -0.832 0.000 1.397 286 G CA -0.577 43.999 45.100 -0.873 0.000 0.790 286 G HN 1.132 nan 8.290 nan 0.000 0.486 287 A N -0.036 122.377 122.820 -0.677 0.000 2.456 287 A HA 0.786 5.106 4.320 -0.000 0.000 0.288 287 A C -0.585 176.919 177.584 -0.134 0.000 1.042 287 A CA -0.277 51.590 52.037 -0.284 0.000 0.738 287 A CB 0.542 19.511 19.000 -0.052 0.000 1.266 287 A HN 1.917 nan 8.150 nan 0.000 0.407 288 I N -1.538 119.052 120.570 0.033 0.000 3.191 288 I HA 0.824 4.994 4.170 -0.000 0.000 0.313 288 I C -0.565 175.608 176.117 0.093 0.000 1.193 288 I CA -0.877 60.470 61.300 0.078 0.000 0.968 288 I CB 2.361 40.432 38.000 0.118 0.000 1.262 288 I HN 0.283 nan 8.210 nan 0.000 0.456 289 S N 3.517 119.273 115.700 0.092 0.000 2.449 289 S HA 0.565 5.034 4.470 -0.000 0.000 0.310 289 S C -0.474 174.184 174.600 0.095 0.000 1.096 289 S CA -0.539 57.719 58.200 0.097 0.000 1.095 289 S CB 1.324 64.575 63.200 0.085 0.000 1.007 289 S HN 0.358 nan 8.310 nan 0.000 0.474 290 L N 4.018 125.318 121.223 0.128 0.000 2.475 290 L HA 0.476 4.816 4.340 -0.000 0.000 0.253 290 L C 1.177 178.139 176.870 0.154 0.000 1.137 290 L CA 0.588 55.492 54.840 0.107 0.000 1.058 290 L CB -0.945 41.151 42.059 0.061 0.000 1.382 290 L HN 1.049 nan 8.230 nan 0.000 0.416 291 G N 2.313 111.176 108.800 0.105 0.000 2.568 291 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 291 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 291 G C 0.381 175.324 174.900 0.073 0.000 1.321 291 G CA 0.006 45.164 45.100 0.097 0.000 0.893 291 G HN 0.363 nan 8.290 nan 0.000 0.569 292 D N 0.253 120.679 120.400 0.044 0.000 2.213 292 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 292 D C 2.205 178.438 176.300 -0.112 0.000 0.961 292 D CA 1.117 55.105 54.000 -0.021 0.000 0.853 292 D CB 0.055 40.838 40.800 -0.028 0.000 0.967 292 D HN 0.334 nan 8.370 nan 0.000 0.496 293 K N -0.659 119.647 120.400 -0.157 0.000 2.353 293 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 293 K C -0.163 176.034 176.600 -0.671 0.000 1.031 293 K CA -0.030 55.937 56.287 -0.533 0.000 1.079 293 K CB 0.707 32.776 32.500 -0.718 0.000 0.857 293 K HN 0.142 nan 8.250 nan 0.000 0.535 294 W N 1.133 122.359 121.300 -0.122 0.000 2.739 294 W HA 0.304 4.964 4.660 0.000 0.000 0.331 294 W C -0.516 175.978 176.519 -0.042 0.000 1.049 294 W CA -0.687 56.621 57.345 -0.063 0.000 1.234 294 W CB 1.396 30.854 29.460 -0.003 0.000 1.404 294 W HN -0.203 nan 8.180 nan 0.000 0.477 295 D N 1.903 122.435 120.400 0.219 0.000 2.433 295 D HA 0.677 5.317 4.640 -0.000 0.000 0.236 295 D C -1.651 174.745 176.300 0.160 0.000 1.026 295 D CA -0.597 53.481 54.000 0.130 0.000 0.884 295 D CB 2.279 43.099 40.800 0.034 0.000 1.384 295 D HN 0.238 nan 8.370 nan 0.000 0.477 296 L N 1.296 122.587 121.223 0.113 0.000 2.505 296 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 296 L C -1.734 175.201 176.870 0.108 0.000 0.954 296 L CA -0.248 54.673 54.840 0.135 0.000 0.852 296 L CB 1.635 43.791 42.059 0.162 0.000 1.282 296 L HN 0.398 nan 8.230 nan 0.000 0.403 297 M N 4.814 124.461 119.600 0.078 0.000 2.436 297 M HA 0.600 5.080 4.480 -0.000 0.000 0.331 297 M C -1.616 174.775 176.300 0.153 0.000 1.135 297 M CA -0.663 54.630 55.300 -0.010 0.000 0.987 297 M CB 1.864 34.416 32.600 -0.079 0.000 1.687 297 M HN 0.647 nan 8.290 nan 0.000 0.445 298 Y N 0.395 120.755 120.300 0.100 0.000 2.581 298 Y HA 0.851 5.401 4.550 -0.000 0.000 0.337 298 Y C -1.706 174.308 175.900 0.189 0.000 1.108 298 Y CA -1.412 56.767 58.100 0.130 0.000 1.033 298 Y CB 0.782 39.296 38.460 0.090 0.000 1.318 298 Y HN 0.394 nan 8.280 nan 0.000 0.459 299 V N 0.068 120.188 119.914 0.343 0.000 3.049 299 V HA 1.006 5.126 4.120 -0.000 0.000 0.309 299 V C -0.341 175.919 176.094 0.277 0.000 1.148 299 V CA -0.554 61.907 62.300 0.270 0.000 0.990 299 V CB 1.759 33.687 31.823 0.176 0.000 1.039 299 V HN 1.403 nan 8.190 nan 0.000 0.430 300 G N 2.405 111.334 108.800 0.215 0.000 2.668 300 G HA2 0.675 4.635 3.960 -0.000 0.000 0.284 300 G HA3 0.675 4.635 3.960 -0.000 0.000 0.284 300 G C -1.377 173.573 174.900 0.084 0.000 1.456 300 G CA -0.442 44.769 45.100 0.184 0.000 1.214 300 G HN 0.829 nan 8.290 nan 0.000 0.568 301 M N 2.768 122.359 119.600 -0.015 0.000 2.421 301 M HA 0.672 5.152 4.480 -0.000 0.000 0.287 301 M C -2.373 173.789 176.300 -0.231 0.000 1.183 301 M CA -1.092 54.103 55.300 -0.174 0.000 0.916 301 M CB 2.797 35.149 32.600 -0.412 0.000 1.701 301 M HN 0.545 nan 8.290 nan 0.000 0.470 302 Y N 3.381 123.448 120.300 -0.387 0.000 2.331 302 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 302 Y C -1.520 174.122 175.900 -0.430 0.000 0.960 302 Y CA -0.271 57.461 58.100 -0.614 0.000 1.130 302 Y CB 1.451 39.481 38.460 -0.716 0.000 1.164 302 Y HN 0.740 nan 8.280 nan 0.000 0.458 303 Q N 5.401 124.596 119.800 -1.009 0.000 2.304 303 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 303 Q C -1.986 173.590 176.000 -0.706 0.000 1.035 303 Q CA -0.817 54.608 55.803 -0.631 0.000 0.781 303 Q CB 1.390 29.975 28.738 -0.255 0.000 1.261 303 Q HN 0.773 nan 8.270 nan 0.000 0.444 304 N N 4.527 122.920 118.700 -0.512 0.000 2.491 304 N HA 0.379 5.119 4.740 -0.000 0.000 0.274 304 N C -1.600 173.804 175.510 -0.176 0.000 1.023 304 N CA -0.369 52.489 53.050 -0.321 0.000 0.902 304 N CB 1.046 39.426 38.487 -0.178 0.000 1.267 304 N HN 0.617 nan 8.380 nan 0.000 0.503 305 I N 2.019 122.434 120.570 -0.259 0.000 2.307 305 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 305 I C -0.269 175.595 176.117 -0.421 0.000 1.054 305 I CA -0.602 60.431 61.300 -0.444 0.000 1.218 305 I CB 0.769 38.342 38.000 -0.711 0.000 1.398 305 I HN 0.450 nan 8.210 nan 0.000 0.475 306 D N 7.494 127.747 120.400 -0.246 0.000 2.456 306 D HA 0.135 4.775 4.640 -0.000 0.000 0.219 306 D C -0.910 175.398 176.300 0.014 0.000 1.126 306 D CA -0.182 53.779 54.000 -0.065 0.000 0.890 306 D CB 0.536 41.377 40.800 0.068 0.000 1.025 306 D HN 0.183 nan 8.370 nan 0.000 0.511 307 W N 2.405 123.725 121.300 0.032 0.000 2.449 307 W HA 0.204 4.864 4.660 -0.000 0.000 0.331 307 W C 1.091 177.629 176.519 0.032 0.000 1.119 307 W CA -0.888 56.471 57.345 0.023 0.000 1.240 307 W CB 1.182 30.645 29.460 0.005 0.000 1.251 307 W HN 0.334 nan 8.180 nan 0.000 0.576 308 D N 1.011 121.588 120.400 0.295 0.000 2.144 308 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 308 D C 1.522 177.903 176.300 0.134 0.000 0.984 308 D CA 1.651 55.752 54.000 0.168 0.000 0.834 308 D CB -0.267 40.605 40.800 0.120 0.000 0.955 308 D HN 0.399 nan 8.370 nan 0.000 0.465 309 N N 0.522 119.291 118.700 0.116 0.000 2.521 309 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 309 N C -0.129 175.458 175.510 0.127 0.000 1.146 309 N CA 0.206 53.306 53.050 0.083 0.000 0.893 309 N CB -0.534 37.952 38.487 -0.002 0.000 0.975 309 N HN -0.039 nan 8.380 nan 0.000 0.451 310 N N -0.553 118.251 118.700 0.173 0.000 2.741 310 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 310 N C -0.418 175.183 175.510 0.153 0.000 1.112 310 N CA 0.824 53.965 53.050 0.151 0.000 0.750 310 N CB -1.394 37.154 38.487 0.102 0.000 1.119 310 N HN 0.462 nan 8.380 nan 0.000 0.561 311 L N -0.566 120.801 121.223 0.239 0.000 2.700 311 L HA 0.239 4.579 4.340 -0.000 0.000 0.234 311 L C 1.793 178.893 176.870 0.384 0.000 1.156 311 L CA 0.095 55.077 54.840 0.236 0.000 0.946 311 L CB 0.168 42.290 42.059 0.105 0.000 1.216 311 L HN 0.146 nan 8.230 nan 0.000 0.493 312 G N 0.470 109.451 108.800 0.301 0.000 2.489 312 G HA2 0.441 4.401 3.960 -0.000 0.000 0.271 312 G HA3 0.441 4.401 3.960 -0.000 0.000 0.271 312 G C -0.157 174.701 174.900 -0.069 0.000 1.427 312 G CA 0.289 45.371 45.100 -0.030 0.000 1.057 312 G HN 0.201 nan 8.290 nan 0.000 0.532 313 T N -3.123 111.348 114.554 -0.140 0.000 2.889 313 T HA 0.580 4.930 4.350 -0.000 0.000 0.315 313 T C -1.261 173.407 174.700 -0.054 0.000 1.291 313 T CA -0.770 61.298 62.100 -0.052 0.000 1.028 313 T CB 2.427 71.321 68.868 0.044 0.000 1.235 313 T HN 0.571 nan 8.240 nan 0.000 0.491 314 E N 1.046 121.258 120.200 0.019 0.000 2.165 314 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 314 E C -1.835 174.827 176.600 0.104 0.000 0.889 314 E CA -0.763 55.623 56.400 -0.023 0.000 0.756 314 E CB 1.178 30.927 29.700 0.081 0.000 1.131 314 E HN 0.669 nan 8.360 nan 0.000 0.411 315 W N 6.546 127.654 121.300 -0.320 0.000 2.656 315 W HA 0.503 5.163 4.660 -0.000 0.000 0.327 315 W C -2.145 174.195 176.519 -0.298 0.000 1.041 315 W CA -1.350 55.884 57.345 -0.184 0.000 1.229 315 W CB 0.856 30.221 29.460 -0.159 0.000 1.397 315 W HN 0.500 nan 8.180 nan 0.000 0.479 316 W N 5.006 126.365 121.300 0.098 0.000 2.600 316 W HA 0.566 5.226 4.660 -0.000 0.000 0.325 316 W C -0.223 176.210 176.519 -0.143 0.000 1.034 316 W CA -0.785 56.550 57.345 -0.017 0.000 1.226 316 W CB 2.393 31.977 29.460 0.207 0.000 1.379 316 W HN 0.272 nan 8.180 nan 0.000 0.466 317 T N 2.717 117.250 114.554 -0.035 0.000 2.952 317 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 317 T C -1.714 173.110 174.700 0.206 0.000 1.064 317 T CA -0.467 61.666 62.100 0.056 0.000 1.008 317 T CB 0.825 69.540 68.868 -0.255 0.000 1.078 317 T HN 0.196 nan 8.240 nan 0.000 0.459 318 V N 2.571 122.691 119.914 0.343 0.000 2.808 318 V HA 0.972 5.092 4.120 -0.000 0.000 0.308 318 V C 0.318 176.537 176.094 0.210 0.000 1.099 318 V CA -0.670 61.800 62.300 0.283 0.000 0.920 318 V CB 1.769 33.731 31.823 0.231 0.000 1.014 318 V HN 1.181 nan 8.190 nan 0.000 0.425 319 G N 1.159 110.089 108.800 0.217 0.000 2.698 319 G HA2 0.693 4.653 3.960 -0.000 0.000 0.293 319 G HA3 0.693 4.653 3.960 -0.000 0.000 0.293 319 G C -2.242 172.763 174.900 0.177 0.000 1.437 319 G CA -0.691 44.441 45.100 0.053 0.000 0.852 319 G HN 0.768 nan 8.290 nan 0.000 0.499 320 V N 0.057 120.040 119.914 0.114 0.000 2.888 320 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 320 V C -0.828 175.351 176.094 0.141 0.000 1.114 320 V CA -0.971 61.422 62.300 0.155 0.000 0.940 320 V CB 2.269 34.151 31.823 0.100 0.000 1.021 320 V HN 0.906 nan 8.190 nan 0.000 0.426 321 R N 6.606 127.200 120.500 0.158 0.000 2.607 321 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 321 R C -2.908 173.477 176.300 0.141 0.000 1.637 321 R CA -1.308 54.877 56.100 0.142 0.000 1.325 321 R CB 1.957 32.338 30.300 0.135 0.000 1.211 321 R HN 0.503 nan 8.270 nan 0.000 0.565 322 P HA 0.180 nan 4.420 nan 0.000 0.282 322 P C -1.067 176.391 177.300 0.264 0.000 1.249 322 P CA -0.502 62.748 63.100 0.250 0.000 0.806 322 P CB 1.564 33.432 31.700 0.281 0.000 0.984 323 M N 3.920 123.674 119.600 0.257 0.000 2.259 323 M HA 0.342 4.822 4.480 -0.000 0.000 0.304 323 M C -1.960 174.282 176.300 -0.098 0.000 1.019 323 M CA -1.042 54.308 55.300 0.084 0.000 0.922 323 M CB 1.623 34.227 32.600 0.005 0.000 1.600 323 M HN 0.303 nan 8.290 nan 0.000 0.433 324 Y N 4.679 124.698 120.300 -0.470 0.000 2.331 324 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 324 Y C -0.926 174.508 175.900 -0.777 0.000 0.976 324 Y CA -0.419 57.059 58.100 -1.037 0.000 1.137 324 Y CB 1.070 38.738 38.460 -1.320 0.000 1.172 324 Y HN 0.551 nan 8.280 nan 0.000 0.478 325 K N 6.585 126.158 120.400 -1.379 0.000 2.231 325 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 325 K C -0.139 175.891 176.600 -0.950 0.000 1.105 325 K CA -0.216 55.545 56.287 -0.877 0.000 0.931 325 K CB 0.438 32.607 32.500 -0.551 0.000 1.296 325 K HN 0.828 nan 8.250 nan 0.000 0.446 326 W N 1.743 122.792 121.300 -0.417 0.000 2.355 326 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 326 W C 1.464 177.883 176.519 -0.166 0.000 1.206 326 W CA 1.045 58.275 57.345 -0.191 0.000 1.284 326 W CB 0.045 29.463 29.460 -0.070 0.000 1.145 326 W HN 0.477 nan 8.180 nan 0.000 0.502 327 T N -5.497 109.107 114.554 0.082 0.000 2.804 327 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 327 T C -2.317 172.369 174.700 -0.022 0.000 1.099 327 T CA -1.690 60.429 62.100 0.032 0.000 1.011 327 T CB 1.610 70.524 68.868 0.076 0.000 1.291 327 T HN -0.436 nan 8.240 nan 0.000 0.523 328 P HA 0.116 nan 4.420 nan 0.000 0.220 328 P C 1.274 178.577 177.300 0.006 0.000 1.148 328 P CA 0.795 63.888 63.100 -0.011 0.000 0.803 328 P CB -0.179 31.526 31.700 0.008 0.000 0.782 329 I N -7.169 113.422 120.570 0.035 0.000 4.082 329 I HA 0.359 4.529 4.170 -0.000 0.000 0.337 329 I C 0.532 176.666 176.117 0.029 0.000 1.352 329 I CA -0.079 61.260 61.300 0.065 0.000 1.097 329 I CB 0.196 38.273 38.000 0.128 0.000 1.048 329 I HN -0.178 nan 8.210 nan 0.000 0.393 330 M N 2.591 122.169 119.600 -0.036 0.000 2.395 330 M HA 0.607 5.087 4.480 -0.000 0.000 0.307 330 M C -1.222 175.036 176.300 -0.070 0.000 1.091 330 M CA -0.252 54.925 55.300 -0.204 0.000 0.919 330 M CB 2.087 34.539 32.600 -0.246 0.000 1.662 330 M HN 0.316 nan 8.290 nan 0.000 0.440 331 S N 2.052 117.687 115.700 -0.108 0.000 2.625 331 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 331 S C -1.133 173.528 174.600 0.102 0.000 1.161 331 S CA -0.744 57.480 58.200 0.041 0.000 0.820 331 S CB 2.220 65.361 63.200 -0.099 0.000 1.137 331 S HN 0.640 nan 8.310 nan 0.000 0.470 332 T N 1.535 116.197 114.554 0.180 0.000 2.792 332 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 332 T C -1.023 173.753 174.700 0.127 0.000 0.990 332 T CA -0.360 61.867 62.100 0.212 0.000 0.960 332 T CB 0.669 69.781 68.868 0.406 0.000 0.939 332 T HN 0.495 nan 8.240 nan 0.000 0.439 333 L N 3.330 124.632 121.223 0.131 0.000 2.334 333 L HA 0.785 5.125 4.340 -0.000 0.000 0.273 333 L C -0.865 176.105 176.870 0.166 0.000 1.013 333 L CA -0.841 54.081 54.840 0.135 0.000 0.816 333 L CB 1.775 43.904 42.059 0.117 0.000 1.278 333 L HN 0.458 nan 8.230 nan 0.000 0.431 334 L N 2.019 123.344 121.223 0.171 0.000 2.408 334 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 334 L C -1.049 175.916 176.870 0.158 0.000 0.986 334 L CA -0.025 54.918 54.840 0.171 0.000 0.820 334 L CB 1.986 44.147 42.059 0.169 0.000 1.303 334 L HN 0.692 nan 8.230 nan 0.000 0.411 335 E N 3.669 123.964 120.200 0.158 0.000 2.246 335 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 335 E C -2.004 174.668 176.600 0.119 0.000 0.880 335 E CA -0.706 55.781 56.400 0.145 0.000 0.762 335 E CB 2.048 31.849 29.700 0.170 0.000 1.180 335 E HN 0.502 nan 8.360 nan 0.000 0.416 336 V N 3.260 123.209 119.914 0.057 0.000 2.483 336 V HA 0.760 4.880 4.120 -0.000 0.000 0.297 336 V C 0.152 176.133 176.094 -0.188 0.000 1.027 336 V CA -0.474 61.833 62.300 0.012 0.000 0.855 336 V CB 1.662 33.505 31.823 0.033 0.000 0.995 336 V HN 0.732 nan 8.190 nan 0.000 0.424 337 G N 2.844 111.438 108.800 -0.344 0.000 2.620 337 G HA2 0.639 4.599 3.960 -0.000 0.000 0.301 337 G HA3 0.639 4.599 3.960 -0.000 0.000 0.301 337 G C -2.235 172.517 174.900 -0.245 0.000 1.347 337 G CA -0.606 43.908 45.100 -0.978 0.000 0.971 337 G HN 0.568 nan 8.290 nan 0.000 0.488 338 Y N 1.166 121.354 120.300 -0.187 0.000 2.406 338 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 338 Y C -1.151 174.926 175.900 0.295 0.000 0.975 338 Y CA -1.028 57.147 58.100 0.125 0.000 1.056 338 Y CB 2.182 40.700 38.460 0.097 0.000 1.210 338 Y HN 0.426 nan 8.280 nan 0.000 0.448 339 D N 4.797 125.004 120.400 -0.322 0.000 2.646 339 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 339 D C -1.479 174.600 176.300 -0.368 0.000 1.099 339 D CA -0.512 53.452 54.000 -0.061 0.000 0.849 339 D CB 2.093 43.038 40.800 0.240 0.000 1.448 339 D HN 0.566 nan 8.370 nan 0.000 0.489 340 N N 1.844 120.573 118.700 0.049 0.000 2.480 340 N HA 0.265 5.005 4.740 -0.000 0.000 0.289 340 N C -1.776 173.996 175.510 0.437 0.000 1.073 340 N CA -0.343 52.807 53.050 0.166 0.000 0.885 340 N CB 1.860 40.501 38.487 0.256 0.000 1.421 340 N HN 0.047 nan 8.380 nan 0.000 0.503 341 V N 3.061 123.172 119.914 0.328 0.000 2.487 341 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 341 V C 0.188 176.564 176.094 0.470 0.000 1.028 341 V CA -0.894 61.623 62.300 0.362 0.000 0.860 341 V CB 1.746 33.681 31.823 0.187 0.000 0.991 341 V HN 0.463 nan 8.190 nan 0.000 0.427 342 K N 2.717 123.334 120.400 0.362 0.000 2.240 342 K HA 0.411 4.731 4.320 -0.000 0.000 0.271 342 K C 0.016 176.590 176.600 -0.043 0.000 1.018 342 K CA -0.089 56.329 56.287 0.219 0.000 0.874 342 K CB 1.740 34.357 32.500 0.194 0.000 1.098 342 K HN 0.747 nan 8.250 nan 0.000 0.458 343 S N 3.019 118.391 115.700 -0.546 0.000 2.510 343 S HA -0.020 4.450 4.470 -0.000 0.000 0.279 343 S C 1.133 175.476 174.600 -0.428 0.000 1.284 343 S CA 0.068 57.685 58.200 -0.971 0.000 1.059 343 S CB 1.022 63.087 63.200 -1.892 0.000 0.901 343 S HN 0.767 nan 8.310 nan 0.000 0.491 344 Q N 3.349 122.998 119.800 -0.252 0.000 2.119 344 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 344 Q C 1.998 177.939 176.000 -0.098 0.000 0.972 344 Q CA 1.451 57.190 55.803 -0.106 0.000 0.847 344 Q CB -0.129 28.591 28.738 -0.030 0.000 0.903 344 Q HN 0.941 nan 8.270 nan 0.000 0.433 345 Q N -0.440 119.277 119.800 -0.139 0.000 1.990 345 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 345 Q C 1.946 177.886 176.000 -0.100 0.000 0.980 345 Q CA 2.157 57.913 55.803 -0.078 0.000 0.832 345 Q CB -0.033 28.679 28.738 -0.045 0.000 0.897 345 Q HN 0.527 nan 8.270 nan 0.000 0.427 346 T N -4.267 110.166 114.554 -0.201 0.000 3.057 346 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 346 T C 1.274 175.898 174.700 -0.126 0.000 1.094 346 T CA 0.921 62.935 62.100 -0.144 0.000 1.088 346 T CB 0.491 69.271 68.868 -0.147 0.000 0.934 346 T HN 0.586 nan 8.240 nan 0.000 0.497 347 G N 1.243 109.938 108.800 -0.176 0.000 2.179 347 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 347 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 347 G C -0.200 174.664 174.900 -0.060 0.000 0.977 347 G CA 0.207 45.253 45.100 -0.090 0.000 0.641 347 G HN 0.613 nan 8.290 nan 0.000 0.533 348 D N 0.159 120.490 120.400 -0.114 0.000 2.358 348 D HA 0.498 5.138 4.640 -0.000 0.000 0.244 348 D C 0.825 177.239 176.300 0.189 0.000 1.163 348 D CA 0.085 54.118 54.000 0.056 0.000 0.945 348 D CB 0.659 41.552 40.800 0.155 0.000 1.152 348 D HN 0.319 nan 8.370 nan 0.000 0.451 349 R N 1.184 121.888 120.500 0.339 0.000 2.670 349 R HA 0.397 4.737 4.340 -0.000 0.000 0.289 349 R C -0.589 175.931 176.300 0.366 0.000 0.965 349 R CA -0.833 55.508 56.100 0.402 0.000 0.899 349 R CB 1.391 31.854 30.300 0.271 0.000 1.173 349 R HN 0.300 nan 8.270 nan 0.000 0.456 350 N N 1.660 120.537 118.700 0.295 0.000 2.321 350 N HA 0.314 5.054 4.740 -0.000 0.000 0.299 350 N C -1.292 174.264 175.510 0.077 0.000 1.048 350 N CA -0.762 52.310 53.050 0.036 0.000 0.836 350 N CB 1.766 40.072 38.487 -0.301 0.000 1.269 350 N HN 0.628 nan 8.380 nan 0.000 0.486 351 N N -0.332 118.416 118.700 0.079 0.000 2.329 351 N HA 0.451 5.191 4.740 -0.000 0.000 0.282 351 N C -1.551 174.022 175.510 0.106 0.000 1.198 351 N CA -0.805 52.280 53.050 0.058 0.000 0.790 351 N CB 2.151 40.724 38.487 0.143 0.000 1.579 351 N HN 0.421 nan 8.380 nan 0.000 0.475 352 Q N 0.265 120.096 119.800 0.051 0.000 2.353 352 Q HA 0.398 4.738 4.340 -0.000 0.000 0.275 352 Q C -2.073 174.068 176.000 0.235 0.000 1.029 352 Q CA -0.879 55.011 55.803 0.145 0.000 0.848 352 Q CB 1.727 30.532 28.738 0.113 0.000 1.390 352 Q HN 0.781 nan 8.270 nan 0.000 0.401 353 Y N 0.539 120.959 120.300 0.201 0.000 2.457 353 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 353 Y C -1.634 174.349 175.900 0.138 0.000 0.994 353 Y CA -0.956 57.273 58.100 0.216 0.000 1.031 353 Y CB 1.342 39.979 38.460 0.295 0.000 1.246 353 Y HN 0.617 nan 8.280 nan 0.000 0.449 354 K N 4.297 124.859 120.400 0.270 0.000 2.371 354 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 354 K C -1.926 174.837 176.600 0.272 0.000 0.934 354 K CA -0.716 55.688 56.287 0.196 0.000 0.798 354 K CB 2.003 34.622 32.500 0.198 0.000 1.204 354 K HN 0.686 nan 8.250 nan 0.000 0.427 355 I N 2.665 123.426 120.570 0.319 0.000 2.436 355 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 355 I C -0.797 175.499 176.117 0.299 0.000 1.010 355 I CA -0.600 60.878 61.300 0.298 0.000 1.098 355 I CB 1.389 39.589 38.000 0.334 0.000 1.266 355 I HN 0.759 nan 8.210 nan 0.000 0.434 356 T N 6.725 121.431 114.554 0.253 0.000 2.861 356 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 356 T C -0.652 174.198 174.700 0.250 0.000 1.003 356 T CA -0.514 61.751 62.100 0.275 0.000 0.977 356 T CB 2.176 71.182 68.868 0.230 0.000 0.996 356 T HN 0.315 nan 8.240 nan 0.000 0.448 357 L N 3.127 124.522 121.223 0.286 0.000 2.356 357 L HA 0.855 5.195 4.340 -0.000 0.000 0.277 357 L C -1.083 175.963 176.870 0.293 0.000 0.996 357 L CA -0.560 54.429 54.840 0.248 0.000 0.822 357 L CB 0.997 43.184 42.059 0.213 0.000 1.256 357 L HN 0.860 nan 8.230 nan 0.000 0.413 358 A N 4.354 127.326 122.820 0.252 0.000 2.449 358 A HA 0.644 4.964 4.320 -0.000 0.000 0.302 358 A C -1.214 176.475 177.584 0.174 0.000 1.048 358 A CA -0.552 51.648 52.037 0.271 0.000 0.708 358 A CB 1.948 21.126 19.000 0.295 0.000 1.274 358 A HN 0.618 nan 8.150 nan 0.000 0.410 359 Q N 0.992 120.877 119.800 0.142 0.000 2.271 359 Q HA 0.554 4.894 4.340 -0.000 0.000 0.258 359 Q C -0.527 175.400 176.000 -0.123 0.000 0.936 359 Q CA 0.082 55.861 55.803 -0.041 0.000 0.909 359 Q CB 1.135 29.836 28.738 -0.061 0.000 1.253 359 Q HN 0.756 nan 8.270 nan 0.000 0.440 360 Q N 3.417 123.024 119.800 -0.323 0.000 2.423 360 Q HA 0.468 4.808 4.340 -0.000 0.000 0.278 360 Q C -1.522 174.211 176.000 -0.444 0.000 1.097 360 Q CA -0.621 55.070 55.803 -0.188 0.000 0.809 360 Q CB 1.349 30.087 28.738 -0.000 0.000 1.391 360 Q HN 0.681 nan 8.270 nan 0.000 0.428 361 W N 4.516 125.859 121.300 0.071 0.000 2.475 361 W HA 0.314 4.974 4.660 0.000 0.000 0.320 361 W C -0.401 176.138 176.519 0.032 0.000 1.022 361 W CA -0.541 56.834 57.345 0.050 0.000 1.240 361 W CB 1.973 31.457 29.460 0.040 0.000 1.328 361 W HN 0.637 nan 8.180 nan 0.000 0.439 362 Q N 1.267 121.166 119.800 0.165 0.000 2.451 362 Q HA 0.636 4.976 4.340 -0.000 0.000 0.281 362 Q C -0.848 175.200 176.000 0.080 0.000 1.099 362 Q CA -0.853 55.007 55.803 0.096 0.000 0.806 362 Q CB 1.854 30.616 28.738 0.039 0.000 1.419 362 Q HN 0.415 nan 8.270 nan 0.000 0.427 363 A N 0.872 123.724 122.820 0.052 0.000 3.048 363 A HA 0.593 4.913 4.320 -0.000 0.000 0.264 363 A C 0.566 178.181 177.584 0.052 0.000 1.796 363 A CA 0.685 52.752 52.037 0.050 0.000 1.445 363 A CB -1.401 17.620 19.000 0.036 0.000 1.074 363 A HN 1.263 nan 8.150 nan 0.000 0.621 364 G N 0.599 109.431 108.800 0.052 0.000 2.361 364 G HA2 0.255 4.215 3.960 -0.000 0.000 0.331 364 G HA3 0.255 4.215 3.960 -0.000 0.000 0.331 364 G C -0.559 174.363 174.900 0.037 0.000 1.324 364 G CA 0.010 45.141 45.100 0.052 0.000 0.984 364 G HN 0.627 nan 8.290 nan 0.000 0.586 365 D N -0.968 119.451 120.400 0.032 0.000 2.501 365 D HA 0.409 5.049 4.640 -0.000 0.000 0.226 365 D C 0.638 176.945 176.300 0.013 0.000 1.198 365 D CA 0.401 54.402 54.000 0.002 0.000 0.830 365 D CB 0.725 41.516 40.800 -0.016 0.000 1.014 365 D HN 0.524 nan 8.370 nan 0.000 0.496 366 S N -0.144 115.590 115.700 0.057 0.000 2.638 366 S HA 0.414 4.884 4.470 -0.000 0.000 0.298 366 S C 0.847 175.482 174.600 0.058 0.000 1.111 366 S CA -0.837 57.419 58.200 0.093 0.000 1.027 366 S CB 1.270 64.590 63.200 0.200 0.000 1.064 366 S HN 0.182 nan 8.310 nan 0.000 0.525 367 I N 2.265 122.832 120.570 -0.004 0.000 2.916 367 I HA 0.057 4.227 4.170 -0.000 0.000 0.267 367 I C 0.377 176.395 176.117 -0.165 0.000 1.263 367 I CA 0.986 62.203 61.300 -0.137 0.000 1.471 367 I CB 0.086 37.934 38.000 -0.254 0.000 1.089 367 I HN 0.762 nan 8.210 nan 0.000 0.468 368 W N 0.205 121.567 121.300 0.104 0.000 3.278 368 W HA 0.230 4.890 4.660 -0.000 0.000 0.308 368 W C 1.067 177.675 176.519 0.149 0.000 1.253 368 W CA -0.532 56.928 57.345 0.191 0.000 1.759 368 W CB 0.109 29.703 29.460 0.224 0.000 1.093 368 W HN -0.114 nan 8.180 nan 0.000 0.648 369 S N 2.143 117.977 115.700 0.224 0.000 2.528 369 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 369 S C 0.240 174.799 174.600 -0.069 0.000 1.297 369 S CA -0.283 57.980 58.200 0.105 0.000 1.052 369 S CB 0.594 63.840 63.200 0.077 0.000 0.917 369 S HN -0.010 nan 8.310 nan 0.000 0.492 370 R N 2.440 122.835 120.500 -0.174 0.000 2.771 370 R HA 0.545 4.885 4.340 -0.000 0.000 0.274 370 R C -2.775 173.439 176.300 -0.143 0.000 0.987 370 R CA -2.259 53.640 56.100 -0.336 0.000 0.908 370 R CB 0.698 30.448 30.300 -0.917 0.000 1.213 370 R HN 0.386 nan 8.270 nan 0.000 0.468 371 P HA 0.321 nan 4.420 nan 0.000 0.273 371 P C -1.112 176.154 177.300 -0.056 0.000 1.250 371 P CA -0.362 62.679 63.100 -0.099 0.000 0.793 371 P CB 0.761 32.432 31.700 -0.049 0.000 1.011 372 A N 1.329 124.132 122.820 -0.029 0.000 2.455 372 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 372 A C -0.842 176.806 177.584 0.105 0.000 1.040 372 A CA -0.710 51.355 52.037 0.047 0.000 0.697 372 A CB 1.074 20.084 19.000 0.016 0.000 1.265 372 A HN 0.427 nan 8.150 nan 0.000 0.407 373 I N 1.837 122.529 120.570 0.203 0.000 2.406 373 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 373 I C -0.082 176.255 176.117 0.367 0.000 0.999 373 I CA -0.463 60.981 61.300 0.241 0.000 1.124 373 I CB 1.981 40.103 38.000 0.203 0.000 1.289 373 I HN 0.733 nan 8.210 nan 0.000 0.441 374 R N 6.532 127.232 120.500 0.332 0.000 2.740 374 R HA 0.745 5.085 4.340 -0.000 0.000 0.282 374 R C -0.941 175.615 176.300 0.426 0.000 0.969 374 R CA -0.776 55.554 56.100 0.384 0.000 0.918 374 R CB 2.689 33.200 30.300 0.352 0.000 1.175 374 R HN 0.589 nan 8.270 nan 0.000 0.464 375 I N -0.366 120.458 120.570 0.423 0.000 2.466 375 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 375 I C -0.946 175.384 176.117 0.354 0.000 1.026 375 I CA -0.867 60.626 61.300 0.321 0.000 1.078 375 I CB 1.350 39.531 38.000 0.300 0.000 1.249 375 I HN 0.573 nan 8.210 nan 0.000 0.429 376 F N 3.799 123.926 119.950 0.295 0.000 2.675 376 F HA 1.005 5.532 4.527 -0.000 0.000 0.324 376 F C -1.078 174.950 175.800 0.380 0.000 1.106 376 F CA -1.242 56.934 58.000 0.293 0.000 0.970 376 F CB 1.531 40.689 39.000 0.263 0.000 1.385 376 F HN 0.683 nan 8.300 nan 0.000 0.489 377 A N 0.859 124.076 122.820 0.662 0.000 2.437 377 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 377 A C -1.292 176.705 177.584 0.689 0.000 1.038 377 A CA -0.559 51.874 52.037 0.661 0.000 0.708 377 A CB 1.282 20.561 19.000 0.465 0.000 1.251 377 A HN 0.838 nan 8.150 nan 0.000 0.409 378 T N 1.679 116.689 114.554 0.760 0.000 2.863 378 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 378 T C -1.546 173.535 174.700 0.636 0.000 1.009 378 T CA -0.140 62.331 62.100 0.618 0.000 0.989 378 T CB 1.076 70.287 68.868 0.572 0.000 1.004 378 T HN 0.618 nan 8.240 nan 0.000 0.455 379 Y N 1.839 122.344 120.300 0.342 0.000 2.391 379 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 379 Y C -1.108 174.825 175.900 0.055 0.000 0.965 379 Y CA -0.961 57.272 58.100 0.221 0.000 1.067 379 Y CB 1.141 39.705 38.460 0.173 0.000 1.199 379 Y HN 0.812 nan 8.280 nan 0.000 0.450 380 A N 5.400 127.678 122.820 -0.904 0.000 2.393 380 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 380 A C -1.763 175.189 177.584 -1.053 0.000 1.050 380 A CA -0.886 50.678 52.037 -0.788 0.000 0.724 380 A CB 1.506 20.111 19.000 -0.657 0.000 1.248 380 A HN 0.596 nan 8.150 nan 0.000 0.424 381 K N 1.654 121.507 120.400 -0.911 0.000 2.471 381 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 381 K C -1.511 174.856 176.600 -0.387 0.000 0.938 381 K CA -0.360 55.424 56.287 -0.838 0.000 0.796 381 K CB 0.853 32.856 32.500 -0.829 0.000 1.161 381 K HN 0.881 nan 8.250 nan 0.000 0.425 382 W N 1.574 122.706 121.300 -0.279 0.000 2.962 382 W HA 0.658 5.318 4.660 -0.000 0.000 0.341 382 W C -1.293 175.185 176.519 -0.069 0.000 1.155 382 W CA -0.848 56.410 57.345 -0.146 0.000 1.165 382 W CB 1.216 30.593 29.460 -0.138 0.000 1.435 382 W HN 0.550 nan 8.180 nan 0.000 0.546 383 D N 1.161 121.686 120.400 0.207 0.000 2.336 383 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 383 D C -1.329 175.060 176.300 0.148 0.000 1.326 383 D CA -0.240 53.840 54.000 0.133 0.000 0.973 383 D CB 0.901 41.761 40.800 0.100 0.000 1.255 383 D HN 0.495 nan 8.370 nan 0.000 0.558 384 E N 3.142 123.432 120.200 0.150 0.000 2.081 384 E HA 0.217 4.567 4.350 -0.000 0.000 0.276 384 E C 0.537 177.157 176.600 0.032 0.000 0.950 384 E CA -0.749 55.662 56.400 0.019 0.000 0.776 384 E CB 1.701 31.356 29.700 -0.075 0.000 1.094 384 E HN 0.178 nan 8.360 nan 0.000 0.402 385 K N 2.253 122.699 120.400 0.077 0.000 2.400 385 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 385 K C 0.309 177.052 176.600 0.238 0.000 1.033 385 K CA 0.487 56.870 56.287 0.160 0.000 1.021 385 K CB 0.371 32.997 32.500 0.211 0.000 0.808 385 K HN 0.590 nan 8.250 nan 0.000 0.505 386 W N -0.943 120.354 121.300 -0.005 0.000 3.042 386 W HA 0.650 5.310 4.660 0.000 0.000 0.342 386 W C -0.748 175.718 176.519 -0.088 0.000 1.240 386 W CA -1.126 56.191 57.345 -0.046 0.000 1.166 386 W CB 0.646 30.062 29.460 -0.074 0.000 1.469 386 W HN -0.084 nan 8.180 nan 0.000 0.579 387 G N 0.160 109.054 108.800 0.157 0.000 2.660 387 G HA2 0.549 4.509 3.960 -0.000 0.000 0.290 387 G HA3 0.549 4.509 3.960 -0.000 0.000 0.290 387 G C -2.712 172.237 174.900 0.081 0.000 1.432 387 G CA -1.006 44.038 45.100 -0.093 0.000 0.807 387 G HN 0.411 nan 8.290 nan 0.000 0.485 388 Y N 0.275 120.685 120.300 0.184 0.000 2.319 388 Y HA 0.359 4.909 4.550 -0.000 0.000 0.328 388 Y C 1.410 177.396 175.900 0.144 0.000 1.133 388 Y CA -0.249 57.976 58.100 0.208 0.000 1.265 388 Y CB 0.962 39.511 38.460 0.149 0.000 1.218 388 Y HN 0.256 nan 8.280 nan 0.000 0.508 389 I N 4.157 124.909 120.570 0.303 0.000 2.769 389 I HA -0.107 4.063 4.170 -0.000 0.000 0.285 389 I C 0.425 176.647 176.117 0.175 0.000 1.173 389 I CA 0.416 61.839 61.300 0.205 0.000 1.389 389 I CB 0.101 38.219 38.000 0.197 0.000 1.404 389 I HN 0.449 nan 8.210 nan 0.000 0.544 390 K N 6.081 126.558 120.400 0.128 0.000 2.220 390 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 390 K C -0.096 176.550 176.600 0.077 0.000 1.098 390 K CA -0.365 55.979 56.287 0.094 0.000 0.928 390 K CB 0.118 32.661 32.500 0.072 0.000 1.214 390 K HN 0.422 nan 8.250 nan 0.000 0.442 391 D N 4.260 124.705 120.400 0.076 0.000 2.545 391 D HA 0.167 4.806 4.640 -0.000 0.000 0.227 391 D C 0.998 177.325 176.300 0.044 0.000 1.150 391 D CA 1.154 55.190 54.000 0.060 0.000 1.046 391 D CB -0.080 40.760 40.800 0.066 0.000 1.098 391 D HN 0.772 nan 8.370 nan 0.000 0.502 392 G N 3.929 112.753 108.800 0.039 0.000 4.766 392 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.314 392 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.314 392 G C 0.907 175.825 174.900 0.030 0.000 1.427 392 G CA 0.529 45.648 45.100 0.032 0.000 1.024 392 G HN 0.556 nan 8.290 nan 0.000 0.754 393 D N 0.214 120.630 120.400 0.028 0.000 2.461 393 D HA 0.159 4.799 4.640 -0.000 0.000 0.266 393 D C 0.641 176.953 176.300 0.021 0.000 1.085 393 D CA 0.212 54.225 54.000 0.022 0.000 0.887 393 D CB 0.189 41.000 40.800 0.018 0.000 1.309 393 D HN 0.329 nan 8.370 nan 0.000 0.498 394 N N 0.790 119.505 118.700 0.025 0.000 2.530 394 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 394 N C -0.633 174.896 175.510 0.032 0.000 1.168 394 N CA -0.148 52.914 53.050 0.021 0.000 0.979 394 N CB 1.288 39.788 38.487 0.023 0.000 1.141 394 N HN 0.094 nan 8.380 nan 0.000 0.459 395 I N 0.460 121.041 120.570 0.018 0.000 2.365 395 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 395 I C 1.040 177.175 176.117 0.030 0.000 1.004 395 I CA 0.038 61.359 61.300 0.036 0.000 1.311 395 I CB 1.174 39.176 38.000 0.004 0.000 1.401 395 I HN 0.347 nan 8.210 nan 0.000 0.491 396 S N 4.657 120.418 115.700 0.102 0.000 2.669 396 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 396 S C 1.243 175.889 174.600 0.078 0.000 1.225 396 S CA -0.424 57.849 58.200 0.122 0.000 0.991 396 S CB 0.720 64.062 63.200 0.237 0.000 0.987 396 S HN 0.601 nan 8.310 nan 0.000 0.552 397 R N 0.068 120.552 120.500 -0.025 0.000 2.275 397 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 397 R C -0.402 175.861 176.300 -0.061 0.000 0.989 397 R CA 0.521 56.529 56.100 -0.153 0.000 1.016 397 R CB -0.079 29.997 30.300 -0.373 0.000 0.918 397 R HN 0.518 nan 8.270 nan 0.000 0.473 398 Y N 0.300 120.739 120.300 0.232 0.000 2.310 398 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 398 Y C 0.555 176.604 175.900 0.248 0.000 1.151 398 Y CA -0.965 57.255 58.100 0.199 0.000 1.195 398 Y CB 1.065 39.592 38.460 0.111 0.000 1.210 398 Y HN -0.038 nan 8.280 nan 0.000 0.483 399 A N 1.604 124.592 122.820 0.281 0.000 2.313 399 A HA 0.977 5.297 4.320 -0.000 0.000 0.323 399 A C -1.015 176.652 177.584 0.139 0.000 1.133 399 A CA -0.282 51.847 52.037 0.152 0.000 0.847 399 A CB 1.022 19.963 19.000 -0.098 0.000 1.308 399 A HN 0.923 nan 8.150 nan 0.000 0.475 400 A N -0.405 122.505 122.820 0.150 0.000 2.574 400 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 400 A C -0.095 177.578 177.584 0.150 0.000 1.062 400 A CA 0.002 52.111 52.037 0.119 0.000 0.686 400 A CB 0.702 19.767 19.000 0.107 0.000 1.285 400 A HN 2.425 nan 8.150 nan 0.000 0.403 401 A N 0.980 123.872 122.820 0.120 0.000 2.483 401 A HA 0.476 4.795 4.320 -0.000 0.000 0.238 401 A C 1.320 178.976 177.584 0.120 0.000 1.070 401 A CA 0.748 52.869 52.037 0.141 0.000 0.770 401 A CB -0.417 18.644 19.000 0.101 0.000 1.008 401 A HN 1.176 nan 8.150 nan 0.000 0.497 402 T N 1.917 116.545 114.554 0.123 0.000 2.699 402 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 402 T C 1.777 176.521 174.700 0.073 0.000 1.036 402 T CA 2.351 64.504 62.100 0.088 0.000 1.147 402 T CB -0.514 68.402 68.868 0.080 0.000 0.862 402 T HN 0.975 nan 8.240 nan 0.000 0.446 403 N N 2.261 121.003 118.700 0.072 0.000 2.142 403 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 403 N C 0.888 176.429 175.510 0.051 0.000 1.023 403 N CA 0.895 53.979 53.050 0.058 0.000 0.852 403 N CB -0.851 37.668 38.487 0.054 0.000 0.998 403 N HN 0.428 nan 8.380 nan 0.000 0.424 404 S N -0.885 114.848 115.700 0.055 0.000 2.544 404 S HA 0.199 4.669 4.470 -0.000 0.000 0.290 404 S C 1.446 176.073 174.600 0.045 0.000 1.276 404 S CA -0.340 57.888 58.200 0.046 0.000 1.075 404 S CB 0.497 63.725 63.200 0.048 0.000 0.849 404 S HN 0.497 nan 8.310 nan 0.000 0.494 405 G N 3.174 111.996 108.800 0.037 0.000 2.621 405 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 405 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 405 G C 0.459 175.381 174.900 0.038 0.000 1.127 405 G CA 0.135 45.256 45.100 0.035 0.000 0.747 405 G HN 0.834 nan 8.290 nan 0.000 0.561 406 I N 0.622 121.218 120.570 0.043 0.000 2.634 406 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 406 I C 0.797 176.947 176.117 0.056 0.000 1.124 406 I CA -0.195 61.134 61.300 0.048 0.000 1.417 406 I CB 1.300 39.331 38.000 0.053 0.000 1.396 406 I HN -0.082 nan 8.210 nan 0.000 0.571 407 S N 4.562 120.295 115.700 0.055 0.000 2.430 407 S HA 0.242 4.712 4.470 -0.000 0.000 0.282 407 S C 0.074 174.719 174.600 0.074 0.000 1.186 407 S CA -0.574 57.660 58.200 0.057 0.000 1.060 407 S CB -0.331 62.898 63.200 0.049 0.000 0.966 407 S HN 0.760 nan 8.310 nan 0.000 0.501 408 T N 1.924 116.523 114.554 0.075 0.000 2.910 408 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 408 T C 0.518 175.257 174.700 0.065 0.000 1.050 408 T CA -0.969 61.186 62.100 0.091 0.000 1.011 408 T CB 0.951 69.876 68.868 0.095 0.000 1.195 408 T HN 0.495 nan 8.240 nan 0.000 0.540 409 N N -0.248 118.492 118.700 0.066 0.000 2.313 409 N HA 0.084 4.824 4.740 -0.000 0.000 0.207 409 N C 0.289 175.777 175.510 -0.036 0.000 1.141 409 N CA -0.370 52.696 53.050 0.026 0.000 0.830 409 N CB -0.236 38.279 38.487 0.046 0.000 1.008 409 N HN 0.525 nan 8.380 nan 0.000 0.481 410 S N 0.567 116.240 115.700 -0.045 0.000 2.560 410 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 410 S C 0.993 175.568 174.600 -0.041 0.000 1.327 410 S CA -0.377 57.767 58.200 -0.092 0.000 1.055 410 S CB 0.612 63.780 63.200 -0.053 0.000 0.868 410 S HN 0.402 nan 8.310 nan 0.000 0.506 411 R N 3.134 123.598 120.500 -0.061 0.000 2.317 411 R HA 0.278 4.617 4.340 -0.000 0.000 0.208 411 R C 1.557 178.024 176.300 0.278 0.000 0.914 411 R CA 0.434 56.553 56.100 0.030 0.000 1.060 411 R CB -0.379 29.762 30.300 -0.266 0.000 1.015 411 R HN 0.954 nan 8.270 nan 0.000 0.498 412 G N 1.292 110.206 108.800 0.190 0.000 2.539 412 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 412 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 412 G C -1.064 173.975 174.900 0.231 0.000 1.233 412 G CA 0.003 45.216 45.100 0.187 0.000 0.936 412 G HN 0.336 nan 8.290 nan 0.000 0.571 413 D N 0.391 120.838 120.400 0.078 0.000 2.440 413 D HA 0.655 5.295 4.640 -0.000 0.000 0.239 413 D C -0.077 176.058 176.300 -0.274 0.000 1.084 413 D CA 0.726 54.675 54.000 -0.085 0.000 0.843 413 D CB 1.315 42.091 40.800 -0.039 0.000 1.097 413 D HN 0.759 nan 8.370 nan 0.000 0.531 414 S N 2.746 117.984 115.700 -0.769 0.000 2.694 414 S HA 0.545 5.015 4.470 -0.000 0.000 0.273 414 S C -2.236 171.458 174.600 -1.509 0.000 1.180 414 S CA -0.561 57.123 58.200 -0.859 0.000 0.864 414 S CB 1.097 63.996 63.200 -0.501 0.000 1.198 414 S HN 0.664 nan 8.310 nan 0.000 0.499 415 D N 0.380 120.095 120.400 -1.142 0.000 2.615 415 D HA 0.791 5.431 4.640 -0.000 0.000 0.267 415 D C -0.919 175.076 176.300 -0.509 0.000 1.236 415 D CA -0.268 53.094 54.000 -1.065 0.000 0.839 415 D CB 1.375 41.823 40.800 -0.585 0.000 1.380 415 D HN 0.523 nan 8.370 nan 0.000 0.433 416 E N -1.000 118.982 120.200 -0.363 0.000 2.409 416 E HA 0.602 4.952 4.350 -0.000 0.000 0.280 416 E C -1.865 174.825 176.600 0.150 0.000 1.079 416 E CA -0.824 55.597 56.400 0.034 0.000 0.840 416 E CB 1.201 31.012 29.700 0.185 0.000 1.309 416 E HN 0.601 nan 8.360 nan 0.000 0.447 417 W N 1.830 123.266 121.300 0.226 0.000 3.127 417 W HA 0.786 5.446 4.660 -0.000 0.000 0.330 417 W C -1.344 175.460 176.519 0.476 0.000 1.187 417 W CA -0.490 57.072 57.345 0.362 0.000 1.198 417 W CB 0.647 30.352 29.460 0.409 0.000 1.408 417 W HN 0.695 nan 8.180 nan 0.000 0.529 418 T N 0.174 115.043 114.554 0.524 0.000 2.887 418 T HA 0.886 5.236 4.350 -0.000 0.000 0.292 418 T C -1.083 173.947 174.700 0.551 0.000 1.087 418 T CA -0.597 61.666 62.100 0.273 0.000 1.009 418 T CB 2.548 71.608 68.868 0.320 0.000 1.203 418 T HN 0.874 nan 8.240 nan 0.000 0.518 419 F N -2.263 117.802 119.950 0.192 0.000 2.693 419 F HA 0.916 5.443 4.527 -0.000 0.000 0.309 419 F C -0.194 175.461 175.800 -0.241 0.000 1.129 419 F CA -0.457 57.530 58.000 -0.021 0.000 0.948 419 F CB 1.267 40.364 39.000 0.161 0.000 1.315 419 F HN 1.152 nan 8.300 nan 0.000 0.447 420 G N -0.064 108.311 108.800 -0.708 0.000 2.336 420 G HA2 0.702 4.662 3.960 -0.000 0.000 0.286 420 G HA3 0.702 4.662 3.960 -0.000 0.000 0.286 420 G C -2.344 172.333 174.900 -0.371 0.000 1.269 420 G CA -0.243 44.647 45.100 -0.350 0.000 0.873 420 G HN 1.613 nan 8.290 nan 0.000 0.494 421 A N -0.744 122.084 122.820 0.014 0.000 2.435 421 A HA 0.935 5.255 4.320 -0.000 0.000 0.304 421 A C -0.585 177.163 177.584 0.272 0.000 1.064 421 A CA -0.242 51.905 52.037 0.185 0.000 0.727 421 A CB 2.201 21.302 19.000 0.168 0.000 1.284 421 A HN 0.998 nan 8.150 nan 0.000 0.415 422 Q N 0.315 120.298 119.800 0.305 0.000 2.472 422 Q HA 0.605 4.945 4.340 -0.000 0.000 0.281 422 Q C -1.899 174.208 176.000 0.178 0.000 0.997 422 Q CA -0.699 55.247 55.803 0.237 0.000 0.828 422 Q CB 1.998 30.908 28.738 0.287 0.000 1.443 422 Q HN 1.052 nan 8.270 nan 0.000 0.390 423 M N 0.406 120.074 119.600 0.113 0.000 2.535 423 M HA 0.688 5.168 4.480 -0.000 0.000 0.314 423 M C -1.256 175.069 176.300 0.042 0.000 1.153 423 M CA -0.316 55.027 55.300 0.072 0.000 0.924 423 M CB 2.088 34.707 32.600 0.033 0.000 1.710 423 M HN 0.501 nan 8.290 nan 0.000 0.451 424 E N 2.240 122.443 120.200 0.004 0.000 2.331 424 E HA 0.794 5.144 4.350 -0.000 0.000 0.275 424 E C -2.071 174.442 176.600 -0.145 0.000 0.895 424 E CA -0.813 55.557 56.400 -0.050 0.000 0.753 424 E CB 2.413 32.138 29.700 0.042 0.000 1.216 424 E HN 0.944 nan 8.360 nan 0.000 0.434 425 I N 3.574 124.026 120.570 -0.196 0.000 2.842 425 I HA 0.527 4.697 4.170 -0.000 0.000 0.297 425 I C -2.136 174.049 176.117 0.114 0.000 1.380 425 I CA -0.698 60.524 61.300 -0.129 0.000 1.018 425 I CB 1.206 39.207 38.000 0.002 0.000 1.311 425 I HN 0.714 nan 8.210 nan 0.000 0.439 426 W N 5.825 127.293 121.300 0.280 0.000 2.998 426 W HA 0.802 5.462 4.660 -0.000 0.000 0.335 426 W C -1.768 174.928 176.519 0.295 0.000 1.110 426 W CA -0.996 56.490 57.345 0.236 0.000 1.230 426 W CB -0.133 29.455 29.460 0.213 0.000 1.405 426 W HN 0.675 nan 8.180 nan 0.000 0.493 427 W N 0.000 121.459 121.300 0.265 0.000 2.388 427 W HA 0.000 4.660 4.660 0.000 0.000 0.303 427 W CA 0.000 57.448 57.345 0.171 0.000 1.226 427 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 427 W HN 0.000 nan 8.180 nan 0.000 0.535