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 3ivt_1_B DATA FIRST_RESID 3 DATA SEQUENCE VSEANGTETI KPPMXXXPYG PNPSDFLSRV NNFSIIESTL REGEQFANAF DATA SEQUENCE FDTEKKIQIA KALDNFGVDY IELTSPVASE QSRQDCEAIC KLGLKCKILT DATA SEQUENCE HIRCHMDDAR VAVETGVDGV DVVIGTSQYL RKYSHGKDMT YIIDSATEVI DATA SEQUENCE NFVKSKGIEV RFSSEDSFRS DLVDLLSLYK AVDKIGVNRV GIADTVGCAT DATA SEQUENCE PRQVYDLIRT LRGVVSCDIE CHFHNDTGMA IANAYCALEA GATHIDTSIL DATA SEQUENCE GIGERNGITP LGALLARMYV TDREYITHKY KLNQLRELEN LVADAVEVQI DATA SEQUENCE PFNNYITGMC AFTHKAGIHA KAILANPSTY EILKPEDFGM SRYVHVGSRL DATA SEQUENCE TGWNAIKSRA EQLNLHLTDA QAKELTVRIK KLADVRTLAM DDVDRVLREY DATA SEQUENCE HAD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.823 31.823 0.001 0.000 1.184 4 S N 0.701 116.402 115.700 0.001 0.000 2.579 4 S HA 1.026 5.499 4.470 0.004 0.000 0.272 4 S C -0.241 174.359 174.600 0.001 0.000 1.141 4 S CA 0.311 58.512 58.200 0.001 0.000 0.843 4 S CB 1.865 65.066 63.200 0.002 0.000 1.122 4 S HN 2.189 nan 8.310 nan 0.000 0.468 5 E N -0.176 120.025 120.200 0.001 0.000 2.429 5 E HA 0.757 5.109 4.350 0.004 0.000 0.276 5 E C -0.215 176.385 176.600 0.002 0.000 0.953 5 E CA -0.505 55.895 56.400 0.001 0.000 0.787 5 E CB 1.023 30.723 29.700 0.001 0.000 1.307 5 E HN 1.037 nan 8.360 nan 0.000 0.458 6 A N 1.392 124.213 122.820 0.002 0.000 2.081 6 A HA 0.071 4.393 4.320 0.004 0.000 0.213 6 A C 0.587 178.173 177.584 0.002 0.000 1.374 6 A CA 0.681 52.719 52.037 0.002 0.000 1.203 6 A CB -1.469 17.532 19.000 0.002 0.000 0.786 6 A HN 0.586 nan 8.150 nan 0.000 0.535 7 N N 0.093 118.794 118.700 0.002 0.000 3.131 7 N HA 0.294 5.036 4.740 0.004 0.000 0.312 7 N C 0.319 175.830 175.510 0.002 0.000 1.433 7 N CA 0.177 53.228 53.050 0.002 0.000 1.141 7 N CB 0.729 39.217 38.487 0.001 0.000 1.431 7 N HN 0.195 nan 8.380 nan 0.000 0.523 8 G N -0.398 108.404 108.800 0.002 0.000 3.075 8 G HA2 0.585 4.547 3.960 0.004 0.000 0.253 8 G HA3 0.585 4.547 3.960 0.004 0.000 0.253 8 G C -1.141 173.761 174.900 0.002 0.000 1.353 8 G CA -0.399 44.703 45.100 0.002 0.000 1.051 8 G HN 0.199 nan 8.290 nan 0.000 0.553 9 T N -0.896 113.659 114.554 0.003 0.000 2.816 9 T HA 0.374 4.726 4.350 0.004 0.000 0.299 9 T C -1.270 173.432 174.700 0.004 0.000 1.230 9 T CA -0.576 61.526 62.100 0.003 0.000 1.007 9 T CB 1.649 70.519 68.868 0.003 0.000 1.289 9 T HN 0.345 nan 8.240 nan 0.000 0.508 10 E N 2.526 122.728 120.200 0.005 0.000 2.606 10 E HA 0.036 4.388 4.350 0.004 0.000 0.248 10 E C -0.034 176.569 176.600 0.006 0.000 1.005 10 E CA 0.524 56.928 56.400 0.006 0.000 0.946 10 E CB 0.355 30.059 29.700 0.006 0.000 0.928 10 E HN 0.534 nan 8.360 nan 0.000 0.494 11 T N 4.238 118.795 114.554 0.006 0.000 2.871 11 T HA 0.056 4.408 4.350 0.004 0.000 0.296 11 T C 0.831 175.536 174.700 0.008 0.000 0.998 11 T CA 0.088 62.192 62.100 0.006 0.000 1.162 11 T CB 0.006 68.879 68.868 0.007 0.000 0.947 11 T HN 0.245 nan 8.240 nan 0.000 0.536 12 I N 3.030 123.604 120.570 0.006 0.000 2.396 12 I HA 0.476 4.648 4.170 0.004 0.000 0.289 12 I C 0.662 176.785 176.117 0.009 0.000 1.056 12 I CA -0.245 61.060 61.300 0.008 0.000 1.365 12 I CB 0.217 38.220 38.000 0.004 0.000 1.407 12 I HN 0.585 nan 8.210 nan 0.000 0.509 13 K N 7.606 128.016 120.400 0.017 0.000 2.375 13 K HA 0.764 5.087 4.320 0.004 0.000 0.249 13 K C -2.658 173.964 176.600 0.037 0.000 0.942 13 K CA -1.433 54.868 56.287 0.024 0.000 0.806 13 K CB 0.764 33.282 32.500 0.030 0.000 1.227 13 K HN 0.556 nan 8.250 nan 0.000 0.430 14 P HA 0.440 nan 4.420 nan 0.000 0.274 14 P C -2.394 174.971 177.300 0.109 0.000 1.246 14 P CA -0.856 62.293 63.100 0.082 0.000 0.795 14 P CB -0.139 31.622 31.700 0.101 0.000 1.006 15 P HA 0.166 nan 4.420 nan 0.000 0.274 15 P C 0.289 177.637 177.300 0.081 0.000 1.231 15 P CA -0.389 62.756 63.100 0.075 0.000 0.790 15 P CB 0.421 32.151 31.700 0.050 0.000 0.951 21 Y N 0.269 120.580 120.300 0.019 0.000 2.420 21 Y HA 0.827 5.379 4.550 0.004 0.000 0.334 21 Y C 1.115 177.032 175.900 0.028 0.000 1.094 21 Y CA -0.054 58.060 58.100 0.023 0.000 1.126 21 Y CB 2.271 40.743 38.460 0.020 0.000 1.217 21 Y HN 0.671 nan 8.280 nan 0.000 0.462 22 G N 0.839 109.754 108.800 0.192 0.000 2.570 22 G HA2 0.544 4.506 3.960 0.004 0.000 0.310 22 G HA3 0.544 4.506 3.960 0.004 0.000 0.310 22 G C -3.035 171.945 174.900 0.133 0.000 1.266 22 G CA -1.193 43.986 45.100 0.132 0.000 0.825 22 G HN 0.425 nan 8.290 nan 0.000 0.483 23 P HA 0.363 nan 4.420 nan 0.000 0.279 23 P C -0.883 176.559 177.300 0.237 0.000 1.239 23 P CA -0.530 62.669 63.100 0.165 0.000 0.789 23 P CB 0.992 32.774 31.700 0.135 0.000 0.933 24 N N 3.063 121.882 118.700 0.199 0.000 2.513 24 N HA 0.115 4.857 4.740 0.004 0.000 0.274 24 N C -1.562 174.108 175.510 0.266 0.000 1.189 24 N CA -1.563 51.596 53.050 0.182 0.000 0.975 24 N CB 0.172 38.737 38.487 0.130 0.000 1.157 24 N HN 0.243 nan 8.380 nan 0.000 0.465 25 P HA -0.200 nan 4.420 nan 0.000 0.216 25 P C 1.343 178.768 177.300 0.208 0.000 1.154 25 P CA 1.725 64.872 63.100 0.078 0.000 0.865 25 P CB 0.153 31.842 31.700 -0.018 0.000 0.789 26 S N -1.283 114.525 115.700 0.180 0.000 2.402 26 S HA -0.180 4.292 4.470 0.004 0.000 0.229 26 S C 1.690 176.409 174.600 0.199 0.000 1.021 26 S CA 1.322 59.629 58.200 0.179 0.000 0.974 26 S CB -1.327 61.982 63.200 0.183 0.000 0.800 26 S HN 0.076 nan 8.310 nan 0.000 0.484 27 D N 1.502 122.023 120.400 0.201 0.000 2.172 27 D HA -0.127 4.515 4.640 0.004 0.000 0.196 27 D C 1.439 177.782 176.300 0.071 0.000 0.999 27 D CA 1.203 55.268 54.000 0.108 0.000 0.856 27 D CB -0.612 40.213 40.800 0.042 0.000 0.934 27 D HN 0.552 nan 8.370 nan 0.000 0.453 28 F N 0.370 120.332 119.950 0.020 0.000 2.333 28 F HA -0.052 4.477 4.527 0.004 0.000 0.300 28 F C 2.320 178.123 175.800 0.005 0.000 1.083 28 F CA 0.366 58.371 58.000 0.009 0.000 1.395 28 F CB -0.095 38.910 39.000 0.008 0.000 1.056 28 F HN -0.060 nan 8.300 nan 0.000 0.529 29 L N -1.180 120.148 121.223 0.176 0.000 2.509 29 L HA 0.020 4.362 4.340 0.004 0.000 0.222 29 L C 1.282 178.178 176.870 0.044 0.000 1.123 29 L CA -0.078 54.817 54.840 0.091 0.000 0.856 29 L CB -0.301 41.797 42.059 0.065 0.000 0.985 29 L HN -0.054 nan 8.230 nan 0.000 0.456 30 S N 0.479 116.198 115.700 0.031 0.000 2.549 30 S HA 0.100 4.572 4.470 0.004 0.000 0.283 30 S C 1.007 175.590 174.600 -0.028 0.000 1.320 30 S CA -0.444 57.751 58.200 -0.008 0.000 1.058 30 S CB 0.452 63.637 63.200 -0.026 0.000 0.882 30 S HN 0.200 nan 8.310 nan 0.000 0.498 31 R N 3.806 124.286 120.500 -0.033 0.000 2.552 31 R HA 0.112 4.454 4.340 0.004 0.000 0.314 31 R C 1.629 177.946 176.300 0.028 0.000 1.041 31 R CA 0.353 56.458 56.100 0.009 0.000 1.076 31 R CB -1.045 29.291 30.300 0.061 0.000 1.290 31 R HN 0.678 nan 8.270 nan 0.000 0.563 32 V N -0.200 119.674 119.914 -0.066 0.000 2.594 32 V HA -0.188 3.934 4.120 0.004 0.000 0.253 32 V C 0.940 177.122 176.094 0.147 0.000 1.069 32 V CA 1.934 64.195 62.300 -0.065 0.000 1.082 32 V CB -0.598 31.134 31.823 -0.151 0.000 0.680 32 V HN 0.279 nan 8.190 nan 0.000 0.469 33 N N 0.240 118.926 118.700 -0.024 0.000 2.401 33 N HA 0.227 4.970 4.740 0.004 0.000 0.264 33 N C -0.323 174.654 175.510 -0.888 0.000 1.238 33 N CA -0.069 52.737 53.050 -0.406 0.000 0.889 33 N CB -0.164 38.102 38.487 -0.369 0.000 1.196 33 N HN 0.599 nan 8.380 nan 0.000 0.511 34 N N 0.402 118.954 118.700 -0.247 0.000 3.153 34 N HA 0.200 4.942 4.740 0.004 0.000 0.208 34 N C -1.939 173.664 175.510 0.155 0.000 1.462 34 N CA -0.634 52.325 53.050 -0.151 0.000 0.754 34 N CB -0.015 38.385 38.487 -0.145 0.000 1.558 34 N HN 0.250 nan 8.380 nan 0.000 0.605 35 F N -0.863 119.152 119.950 0.109 0.000 2.686 35 F HA 0.809 5.338 4.527 0.003 0.000 0.311 35 F C -1.006 174.857 175.800 0.104 0.000 1.128 35 F CA -0.842 57.196 58.000 0.063 0.000 0.946 35 F CB 1.012 40.057 39.000 0.076 0.000 1.336 35 F HN -0.043 nan 8.300 nan 0.000 0.457 36 S N 1.560 117.297 115.700 0.063 0.000 2.503 36 S HA 0.681 5.153 4.470 0.004 0.000 0.301 36 S C -0.645 174.130 174.600 0.291 0.000 1.087 36 S CA -0.680 57.549 58.200 0.049 0.000 1.042 36 S CB 1.529 64.729 63.200 -0.000 0.000 1.043 36 S HN 0.569 nan 8.310 nan 0.000 0.489 37 I N 2.612 123.379 120.570 0.327 0.000 2.365 37 I HA 0.332 4.504 4.170 0.004 0.000 0.291 37 I C -0.591 175.745 176.117 0.365 0.000 1.004 37 I CA -0.361 61.153 61.300 0.356 0.000 1.311 37 I CB 0.801 38.996 38.000 0.326 0.000 1.401 37 I HN 0.455 nan 8.210 nan 0.000 0.491 38 I N 6.171 126.903 120.570 0.270 0.000 2.307 38 I HA 0.180 4.352 4.170 0.004 0.000 0.289 38 I C 0.245 176.468 176.117 0.177 0.000 1.021 38 I CA -0.406 61.028 61.300 0.223 0.000 1.224 38 I CB 0.706 38.755 38.000 0.080 0.000 1.376 38 I HN 0.483 nan 8.210 nan 0.000 0.470 39 E N 4.220 124.529 120.200 0.181 0.000 2.229 39 E HA 0.183 4.535 4.350 0.004 0.000 0.283 39 E C 0.010 176.660 176.600 0.084 0.000 1.030 39 E CA 0.137 56.605 56.400 0.115 0.000 0.836 39 E CB 1.710 31.473 29.700 0.104 0.000 1.068 39 E HN 0.481 nan 8.360 nan 0.000 0.401 40 S N 2.496 118.229 115.700 0.056 0.000 2.749 40 S HA 0.067 4.540 4.470 0.004 0.000 0.246 40 S C 1.089 175.714 174.600 0.041 0.000 1.023 40 S CA -0.076 58.156 58.200 0.053 0.000 1.012 40 S CB 0.258 63.496 63.200 0.063 0.000 0.942 40 S HN 0.459 nan 8.310 nan 0.000 0.531 41 T N 2.166 116.732 114.554 0.019 0.000 2.737 41 T HA -0.039 4.313 4.350 0.004 0.000 0.269 41 T C 1.228 175.973 174.700 0.076 0.000 1.040 41 T CA 1.269 63.381 62.100 0.021 0.000 1.142 41 T CB -0.200 68.635 68.868 -0.054 0.000 0.861 41 T HN 0.412 nan 8.240 nan 0.000 0.456 42 L N -0.141 121.103 121.223 0.036 0.000 2.611 42 L HA 0.306 4.649 4.340 0.004 0.000 0.229 42 L C 2.233 179.165 176.870 0.104 0.000 1.137 42 L CA 0.106 54.987 54.840 0.069 0.000 0.901 42 L CB -0.094 41.966 42.059 0.002 0.000 1.098 42 L HN 0.092 nan 8.230 nan 0.000 0.456 43 R N 0.194 120.743 120.500 0.082 0.000 2.171 43 R HA -0.007 4.335 4.340 0.004 0.000 0.171 43 R C 1.928 178.255 176.300 0.045 0.000 1.662 43 R CA 0.386 56.518 56.100 0.054 0.000 1.323 43 R CB 0.041 30.343 30.300 0.004 0.000 1.180 43 R HN 0.030 nan 8.270 nan 0.000 0.474 44 E N 0.310 120.530 120.200 0.033 0.000 2.118 44 E HA -0.111 4.242 4.350 0.004 0.000 0.195 44 E C 1.592 178.248 176.600 0.093 0.000 0.992 44 E CA 2.040 58.479 56.400 0.065 0.000 0.804 44 E CB -0.639 29.119 29.700 0.097 0.000 0.741 44 E HN 0.561 nan 8.360 nan 0.000 0.458 45 G N 0.242 109.107 108.800 0.108 0.000 2.479 45 G HA2 -0.273 3.689 3.960 0.004 0.000 0.220 45 G HA3 -0.273 3.689 3.960 0.004 0.000 0.220 45 G C 1.246 176.246 174.900 0.167 0.000 1.115 45 G CA 0.781 45.976 45.100 0.158 0.000 0.757 45 G HN 0.342 nan 8.290 nan 0.000 0.560 46 E N -0.044 120.236 120.200 0.133 0.000 2.347 46 E HA -0.083 4.269 4.350 0.004 0.000 0.196 46 E C 2.275 178.835 176.600 -0.067 0.000 1.008 46 E CA 0.428 56.832 56.400 0.008 0.000 0.852 46 E CB -0.009 29.725 29.700 0.056 0.000 0.783 46 E HN 0.534 nan 8.360 nan 0.000 0.505 47 Q N -0.105 119.699 119.800 0.008 0.000 2.451 47 Q HA -0.008 4.334 4.340 0.004 0.000 0.206 47 Q C 0.168 176.167 176.000 -0.001 0.000 0.947 47 Q CA -0.130 55.669 55.803 -0.006 0.000 0.937 47 Q CB 0.009 28.775 28.738 0.046 0.000 1.025 47 Q HN 0.105 nan 8.270 nan 0.000 0.511 48 F N 0.476 120.351 119.950 -0.125 0.000 2.578 48 F HA 0.052 4.581 4.527 0.003 0.000 0.376 48 F C 1.218 176.898 175.800 -0.200 0.000 1.085 48 F CA -0.164 57.760 58.000 -0.126 0.000 1.260 48 F CB 0.580 39.514 39.000 -0.111 0.000 1.095 48 F HN 0.015 nan 8.300 nan 0.000 0.573 49 A N 4.276 126.535 122.820 -0.935 0.000 1.971 49 A HA -0.314 4.008 4.320 0.004 0.000 0.222 49 A C 1.739 178.932 177.584 -0.651 0.000 1.182 49 A CA 2.286 53.898 52.037 -0.709 0.000 0.649 49 A CB -0.679 17.947 19.000 -0.623 0.000 0.818 49 A HN 0.780 nan 8.150 nan 0.000 0.458 50 N N -1.162 116.997 118.700 -0.900 0.000 2.275 50 N HA 0.406 5.148 4.740 0.004 0.000 0.236 50 N C -0.396 175.006 175.510 -0.181 0.000 1.154 50 N CA 0.564 53.455 53.050 -0.266 0.000 0.866 50 N CB 0.231 38.695 38.487 -0.038 0.000 1.093 50 N HN 0.402 nan 8.380 nan 0.000 0.515 51 A N 0.304 122.811 122.820 -0.523 0.000 2.289 51 A HA 0.575 4.897 4.320 0.004 0.000 0.298 51 A C -0.930 175.912 177.584 -1.238 0.000 1.208 51 A CA -0.180 51.417 52.037 -0.732 0.000 0.845 51 A CB -0.112 18.488 19.000 -0.667 0.000 1.125 51 A HN 0.260 nan 8.150 nan 0.000 0.517 52 F N 2.697 122.380 119.950 -0.445 0.000 2.627 52 F HA 0.303 4.832 4.527 0.004 0.000 0.344 52 F C -0.797 174.925 175.800 -0.131 0.000 1.505 52 F CA -0.641 57.219 58.000 -0.233 0.000 1.111 52 F CB 0.296 39.234 39.000 -0.104 0.000 1.585 52 F HN 0.436 nan 8.300 nan 0.000 0.582 53 F N 1.753 121.777 119.950 0.123 0.000 2.538 53 F HA 0.192 4.721 4.527 0.003 0.000 0.371 53 F C 1.033 176.891 175.800 0.096 0.000 1.087 53 F CA -1.066 56.992 58.000 0.097 0.000 1.250 53 F CB 0.132 39.166 39.000 0.056 0.000 1.110 53 F HN 0.280 nan 8.300 nan 0.000 0.570 54 D N 0.394 120.963 120.400 0.282 0.000 2.466 54 D HA 0.170 4.813 4.640 0.004 0.000 0.262 54 D C 1.001 177.386 176.300 0.142 0.000 1.177 54 D CA -0.573 53.534 54.000 0.177 0.000 1.035 54 D CB -0.076 40.800 40.800 0.127 0.000 1.105 54 D HN 0.414 nan 8.370 nan 0.000 0.551 55 T N -0.700 113.913 114.554 0.098 0.000 2.684 55 T HA -0.219 4.133 4.350 0.004 0.000 0.267 55 T C 1.504 176.234 174.700 0.050 0.000 1.036 55 T CA 1.900 64.041 62.100 0.069 0.000 1.148 55 T CB -0.368 68.533 68.868 0.056 0.000 0.863 55 T HN 0.650 nan 8.240 nan 0.000 0.436 56 E N 0.610 120.840 120.200 0.050 0.000 2.085 56 E HA -0.252 4.100 4.350 0.004 0.000 0.194 56 E C 2.206 178.821 176.600 0.025 0.000 0.994 56 E CA 1.404 57.825 56.400 0.035 0.000 0.801 56 E CB -0.038 29.686 29.700 0.039 0.000 0.743 56 E HN 0.204 nan 8.360 nan 0.000 0.453 57 K N 0.954 121.381 120.400 0.046 0.000 2.103 57 K HA -0.094 4.228 4.320 0.004 0.000 0.204 57 K C 1.861 178.412 176.600 -0.083 0.000 1.052 57 K CA 1.473 57.771 56.287 0.018 0.000 0.945 57 K CB 0.067 32.637 32.500 0.116 0.000 0.722 57 K HN -0.002 nan 8.250 nan 0.000 0.443 58 K N 0.110 120.476 120.400 -0.057 0.000 2.057 58 K HA -0.059 4.263 4.320 0.004 0.000 0.207 58 K C 2.065 178.615 176.600 -0.083 0.000 1.049 58 K CA 1.706 57.923 56.287 -0.117 0.000 0.931 58 K CB -0.231 32.257 32.500 -0.020 0.000 0.714 58 K HN 0.116 nan 8.250 nan 0.000 0.440 59 I N 1.259 121.809 120.570 -0.034 0.000 2.208 59 I HA -0.336 3.836 4.170 0.004 0.000 0.245 59 I C 2.538 178.634 176.117 -0.035 0.000 1.097 59 I CA 1.421 62.707 61.300 -0.023 0.000 1.363 59 I CB -0.196 37.802 38.000 -0.003 0.000 1.051 59 I HN 0.244 nan 8.210 nan 0.000 0.413 60 Q N 0.412 120.186 119.800 -0.043 0.000 2.084 60 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 60 Q C 2.337 178.295 176.000 -0.070 0.000 0.978 60 Q CA 1.558 57.333 55.803 -0.046 0.000 0.844 60 Q CB -0.022 28.692 28.738 -0.040 0.000 0.898 60 Q HN 0.530 nan 8.270 nan 0.000 0.426 61 I N 0.072 120.569 120.570 -0.122 0.000 2.252 61 I HA -0.264 3.908 4.170 0.004 0.000 0.245 61 I C 2.334 178.392 176.117 -0.099 0.000 1.102 61 I CA 0.877 62.084 61.300 -0.155 0.000 1.385 61 I CB -0.342 37.480 38.000 -0.297 0.000 1.064 61 I HN 0.180 nan 8.210 nan 0.000 0.414 62 A N 0.788 123.561 122.820 -0.078 0.000 1.877 62 A HA -0.226 4.096 4.320 0.004 0.000 0.216 62 A C 2.330 179.908 177.584 -0.010 0.000 1.186 62 A CA 1.627 53.645 52.037 -0.033 0.000 0.620 62 A CB -0.470 18.518 19.000 -0.020 0.000 0.822 62 A HN 0.284 nan 8.150 nan 0.000 0.443 63 K N -0.475 119.916 120.400 -0.014 0.000 2.063 63 K HA -0.117 4.205 4.320 0.004 0.000 0.208 63 K C 2.289 178.896 176.600 0.012 0.000 1.048 63 K CA 1.231 57.517 56.287 -0.001 0.000 0.928 63 K CB -0.309 32.188 32.500 -0.007 0.000 0.713 63 K HN 0.460 nan 8.250 nan 0.000 0.442 64 A N 1.164 123.985 122.820 0.001 0.000 1.929 64 A HA -0.086 4.236 4.320 0.004 0.000 0.216 64 A C 2.101 179.721 177.584 0.060 0.000 1.176 64 A CA 1.013 53.062 52.037 0.019 0.000 0.628 64 A CB -0.481 18.509 19.000 -0.017 0.000 0.816 64 A HN 0.139 nan 8.150 nan 0.000 0.444 65 L N -0.531 120.710 121.223 0.030 0.000 2.017 65 L HA -0.216 4.127 4.340 0.004 0.000 0.208 65 L C 2.456 179.417 176.870 0.151 0.000 1.073 65 L CA 1.786 56.676 54.840 0.083 0.000 0.745 65 L CB -0.576 41.507 42.059 0.038 0.000 0.894 65 L HN 0.436 nan 8.230 nan 0.000 0.432 66 D N 0.257 120.708 120.400 0.086 0.000 2.103 66 D HA -0.238 4.404 4.640 0.004 0.000 0.190 66 D C 1.887 178.231 176.300 0.074 0.000 0.997 66 D CA 1.590 55.630 54.000 0.066 0.000 0.833 66 D CB -0.073 40.745 40.800 0.029 0.000 0.961 66 D HN 0.173 nan 8.370 nan 0.000 0.447 67 N N -0.700 118.047 118.700 0.078 0.000 2.289 67 N HA -0.157 4.585 4.740 0.004 0.000 0.184 67 N C 1.698 177.275 175.510 0.110 0.000 1.016 67 N CA 0.389 53.479 53.050 0.067 0.000 0.872 67 N CB -0.414 38.105 38.487 0.053 0.000 0.973 67 N HN 0.301 nan 8.380 nan 0.000 0.433 68 F N 0.643 120.609 119.950 0.026 0.000 2.186 68 F HA 0.023 4.553 4.527 0.004 0.000 0.299 68 F C 1.630 177.494 175.800 0.107 0.000 1.090 68 F CA 1.556 59.596 58.000 0.067 0.000 1.307 68 F CB 0.026 39.073 39.000 0.079 0.000 1.019 68 F HN 0.157 nan 8.300 nan 0.000 0.489 69 G N -0.186 108.685 108.800 0.119 0.000 2.273 69 G HA2 -0.117 3.845 3.960 0.004 0.000 0.162 69 G HA3 -0.117 3.845 3.960 0.004 0.000 0.162 69 G C 0.007 174.921 174.900 0.024 0.000 1.006 69 G CA -0.160 44.891 45.100 -0.081 0.000 0.704 69 G HN 0.722 nan 8.290 nan 0.000 0.487 70 V N -1.139 118.952 119.914 0.295 0.000 2.843 70 V HA 0.448 4.570 4.120 0.004 0.000 0.305 70 V C 1.050 177.211 176.094 0.112 0.000 1.065 70 V CA 0.795 63.279 62.300 0.308 0.000 1.116 70 V CB 1.190 33.209 31.823 0.327 0.000 0.968 70 V HN 0.101 nan 8.190 nan 0.000 0.487 71 D N 1.603 122.059 120.400 0.094 0.000 2.249 71 D HA 0.098 4.740 4.640 0.004 0.000 0.205 71 D C -0.176 175.946 176.300 -0.297 0.000 0.962 71 D CA 1.618 55.535 54.000 -0.137 0.000 0.860 71 D CB 0.180 40.880 40.800 -0.166 0.000 0.955 71 D HN 0.765 nan 8.370 nan 0.000 0.505 72 Y N -0.122 120.245 120.300 0.112 0.000 2.492 72 Y HA 0.397 4.950 4.550 0.003 0.000 0.346 72 Y C -0.024 175.937 175.900 0.102 0.000 0.997 72 Y CA -1.316 56.850 58.100 0.109 0.000 1.025 72 Y CB 1.984 40.528 38.460 0.140 0.000 1.263 72 Y HN -0.245 nan 8.280 nan 0.000 0.454 73 I N -0.442 120.272 120.570 0.239 0.000 2.433 73 I HA 0.662 4.834 4.170 0.004 0.000 0.292 73 I C -0.957 175.250 176.117 0.151 0.000 1.001 73 I CA -0.725 60.671 61.300 0.161 0.000 1.119 73 I CB 2.181 40.238 38.000 0.096 0.000 1.289 73 I HN 0.673 nan 8.210 nan 0.000 0.438 74 E N 6.718 126.992 120.200 0.123 0.000 2.175 74 E HA 0.596 4.948 4.350 0.004 0.000 0.278 74 E C -1.561 175.093 176.600 0.091 0.000 0.969 74 E CA -0.798 55.669 56.400 0.112 0.000 0.796 74 E CB 1.750 31.512 29.700 0.102 0.000 1.104 74 E HN 0.704 nan 8.360 nan 0.000 0.395 75 L N 2.515 123.796 121.223 0.098 0.000 2.334 75 L HA 0.389 4.731 4.340 0.004 0.000 0.273 75 L C 0.369 177.302 176.870 0.105 0.000 1.013 75 L CA -1.105 53.789 54.840 0.090 0.000 0.816 75 L CB 1.810 43.917 42.059 0.081 0.000 1.278 75 L HN 0.526 nan 8.230 nan 0.000 0.431 76 T N 1.022 115.634 114.554 0.097 0.000 2.903 76 T HA -0.093 4.259 4.350 0.004 0.000 0.299 76 T C 0.593 175.357 174.700 0.106 0.000 1.041 76 T CA 0.247 62.408 62.100 0.101 0.000 1.138 76 T CB 0.333 69.256 68.868 0.092 0.000 1.040 76 T HN 0.681 nan 8.240 nan 0.000 0.524 77 S N 4.695 120.466 115.700 0.118 0.000 2.593 77 S HA 0.009 4.481 4.470 0.004 0.000 0.300 77 S C -0.972 173.674 174.600 0.077 0.000 1.267 77 S CA -1.153 57.105 58.200 0.096 0.000 1.065 77 S CB 0.406 63.661 63.200 0.091 0.000 0.807 77 S HN 0.513 nan 8.310 nan 0.000 0.499 78 P HA 0.044 nan 4.420 nan 0.000 0.237 78 P C 0.974 178.307 177.300 0.054 0.000 1.178 78 P CA 0.264 63.401 63.100 0.062 0.000 0.766 78 P CB 0.120 31.857 31.700 0.062 0.000 0.876 79 V N -0.247 119.699 119.914 0.053 0.000 3.590 79 V HA 0.104 4.226 4.120 0.004 0.000 0.265 79 V C 2.451 178.569 176.094 0.041 0.000 1.239 79 V CA 1.148 63.474 62.300 0.043 0.000 1.117 79 V CB -0.792 31.055 31.823 0.040 0.000 0.818 79 V HN 0.049 nan 8.190 nan 0.000 0.451 80 A N 0.487 123.337 122.820 0.050 0.000 1.972 80 A HA 0.019 4.341 4.320 0.004 0.000 0.219 80 A C 1.193 178.802 177.584 0.042 0.000 1.169 80 A CA 1.571 53.637 52.037 0.048 0.000 0.635 80 A CB -0.120 18.914 19.000 0.057 0.000 0.810 80 A HN 0.809 nan 8.150 nan 0.000 0.446 81 S N -3.388 112.338 115.700 0.044 0.000 2.627 81 S HA 0.388 4.860 4.470 0.004 0.000 0.268 81 S C 0.059 174.684 174.600 0.041 0.000 1.130 81 S CA 0.153 58.377 58.200 0.040 0.000 0.819 81 S CB 0.782 64.008 63.200 0.044 0.000 1.100 81 S HN 0.042 nan 8.310 nan 0.000 0.465 82 E N 0.694 120.916 120.200 0.036 0.000 2.051 82 E HA -0.127 4.225 4.350 0.004 0.000 0.192 82 E C 1.896 178.521 176.600 0.041 0.000 0.991 82 E CA 2.082 58.503 56.400 0.035 0.000 0.799 82 E CB -0.246 29.471 29.700 0.030 0.000 0.748 82 E HN 0.619 nan 8.360 nan 0.000 0.449 83 Q N -0.061 119.766 119.800 0.045 0.000 2.112 83 Q HA -0.124 4.218 4.340 0.004 0.000 0.206 83 Q C 2.173 178.208 176.000 0.059 0.000 0.987 83 Q CA 2.107 57.941 55.803 0.053 0.000 0.858 83 Q CB -0.558 28.215 28.738 0.059 0.000 0.905 83 Q HN 0.201 nan 8.270 nan 0.000 0.420 84 S N -0.200 115.536 115.700 0.060 0.000 2.356 84 S HA -0.166 4.307 4.470 0.004 0.000 0.223 84 S C 1.776 176.412 174.600 0.060 0.000 1.032 84 S CA 1.261 59.500 58.200 0.065 0.000 1.005 84 S CB -0.342 62.897 63.200 0.065 0.000 0.867 84 S HN 0.429 nan 8.310 nan 0.000 0.449 85 R N 1.035 121.567 120.500 0.053 0.000 2.096 85 R HA -0.155 4.187 4.340 0.004 0.000 0.240 85 R C 2.387 178.715 176.300 0.047 0.000 1.139 85 R CA 1.731 57.861 56.100 0.049 0.000 0.952 85 R CB -0.280 30.046 30.300 0.043 0.000 0.854 85 R HN 0.485 nan 8.270 nan 0.000 0.436 86 Q N -0.309 119.518 119.800 0.045 0.000 2.119 86 Q HA -0.142 4.200 4.340 0.004 0.000 0.201 86 Q C 1.550 177.576 176.000 0.044 0.000 0.972 86 Q CA 1.461 57.289 55.803 0.042 0.000 0.847 86 Q CB 0.068 28.830 28.738 0.039 0.000 0.903 86 Q HN 0.402 nan 8.270 nan 0.000 0.433 87 D N -0.166 120.264 120.400 0.050 0.000 2.183 87 D HA -0.121 4.521 4.640 0.004 0.000 0.203 87 D C 1.847 178.176 176.300 0.048 0.000 0.969 87 D CA 0.541 54.572 54.000 0.051 0.000 0.842 87 D CB -0.373 40.465 40.800 0.064 0.000 0.957 87 D HN 0.223 nan 8.370 nan 0.000 0.484 88 C N 1.172 120.503 119.300 0.053 0.000 2.453 88 C HA -0.103 4.359 4.460 0.004 0.000 0.277 88 C C 2.457 177.475 174.990 0.046 0.000 1.262 88 C CA 0.838 59.887 59.018 0.053 0.000 1.718 88 C CB -0.828 26.947 27.740 0.059 0.000 2.031 88 C HN 0.325 nan 8.230 nan 0.000 0.480 89 E N 0.849 121.075 120.200 0.043 0.000 2.070 89 E HA -0.225 4.127 4.350 0.004 0.000 0.197 89 E C 2.389 179.008 176.600 0.032 0.000 1.004 89 E CA 1.594 58.016 56.400 0.038 0.000 0.805 89 E CB -0.372 29.349 29.700 0.036 0.000 0.744 89 E HN 0.752 nan 8.360 nan 0.000 0.451 90 A N 1.150 123.989 122.820 0.032 0.000 1.877 90 A HA -0.177 4.145 4.320 0.004 0.000 0.216 90 A C 2.221 179.820 177.584 0.024 0.000 1.186 90 A CA 1.259 53.312 52.037 0.027 0.000 0.620 90 A CB -0.593 18.424 19.000 0.029 0.000 0.822 90 A HN 0.150 nan 8.150 nan 0.000 0.443 91 I N -0.681 119.906 120.570 0.027 0.000 2.315 91 I HA -0.266 3.906 4.170 0.004 0.000 0.248 91 I C 2.121 178.253 176.117 0.025 0.000 1.117 91 I CA 0.798 62.112 61.300 0.024 0.000 1.404 91 I CB -0.305 37.712 38.000 0.027 0.000 1.071 91 I HN 0.343 nan 8.210 nan 0.000 0.419 92 C N 0.638 119.956 119.300 0.030 0.000 2.449 92 C HA -0.086 4.376 4.460 0.004 0.000 0.283 92 C C 2.258 177.261 174.990 0.021 0.000 1.453 92 C CA 0.709 59.744 59.018 0.028 0.000 1.779 92 C CB -1.258 26.502 27.740 0.033 0.000 1.779 92 C HN 0.382 nan 8.230 nan 0.000 0.546 93 K N 0.127 120.538 120.400 0.019 0.000 2.358 93 K HA 0.236 4.558 4.320 0.004 0.000 0.197 93 K C 1.172 177.778 176.600 0.011 0.000 1.025 93 K CA 0.073 56.369 56.287 0.015 0.000 1.104 93 K CB 0.140 32.649 32.500 0.016 0.000 0.855 93 K HN 0.493 nan 8.250 nan 0.000 0.531 94 L N -0.017 121.213 121.223 0.011 0.000 2.492 94 L HA 0.080 4.422 4.340 0.004 0.000 0.223 94 L C 0.993 177.866 176.870 0.004 0.000 1.132 94 L CA 0.356 55.200 54.840 0.007 0.000 0.850 94 L CB -0.087 41.977 42.059 0.007 0.000 0.966 94 L HN 0.342 nan 8.230 nan 0.000 0.454 95 G N 1.091 109.893 108.800 0.003 0.000 2.246 95 G HA2 -0.278 3.684 3.960 0.004 0.000 0.273 95 G HA3 -0.278 3.684 3.960 0.004 0.000 0.273 95 G C 0.248 175.145 174.900 -0.005 0.000 1.055 95 G CA -0.175 44.925 45.100 -0.001 0.000 0.851 95 G HN 0.228 nan 8.290 nan 0.000 0.500 96 L N -1.456 119.765 121.223 -0.002 0.000 2.499 96 L HA 0.358 4.701 4.340 0.004 0.000 0.281 96 L C 2.159 179.019 176.870 -0.017 0.000 1.234 96 L CA 0.755 55.591 54.840 -0.005 0.000 0.839 96 L CB -0.098 41.962 42.059 0.002 0.000 1.104 96 L HN 0.392 nan 8.230 nan 0.000 0.500 97 K N 2.214 122.599 120.400 -0.025 0.000 2.062 97 K HA -0.055 4.267 4.320 0.004 0.000 0.205 97 K C 0.964 177.527 176.600 -0.062 0.000 1.051 97 K CA 1.155 57.416 56.287 -0.043 0.000 0.941 97 K CB -1.012 31.458 32.500 -0.050 0.000 0.719 97 K HN 0.903 nan 8.250 nan 0.000 0.440 98 C N 0.573 119.838 119.300 -0.059 0.000 2.705 98 C HA 0.591 5.053 4.460 0.004 0.000 0.365 98 C C 0.449 175.385 174.990 -0.090 0.000 1.353 98 C CA -1.558 57.402 59.018 -0.097 0.000 2.339 98 C CB -0.151 27.561 27.740 -0.047 0.000 2.576 98 C HN 0.562 nan 8.230 nan 0.000 0.716 99 K N 0.702 121.005 120.400 -0.162 0.000 2.144 99 K HA 0.623 4.946 4.320 0.004 0.000 0.270 99 K C -0.727 175.916 176.600 0.071 0.000 1.005 99 K CA -0.066 56.182 56.287 -0.064 0.000 0.932 99 K CB 0.835 33.262 32.500 -0.122 0.000 1.021 99 K HN 0.598 nan 8.250 nan 0.000 0.462 100 I N 4.392 125.017 120.570 0.091 0.000 2.355 100 I HA 0.258 4.430 4.170 0.004 0.000 0.288 100 I C -0.647 175.549 176.117 0.130 0.000 0.999 100 I CA -0.520 60.846 61.300 0.109 0.000 1.163 100 I CB 0.830 38.873 38.000 0.071 0.000 1.316 100 I HN 0.276 nan 8.210 nan 0.000 0.454 101 L N 4.972 126.287 121.223 0.154 0.000 2.334 101 L HA 0.673 5.015 4.340 0.004 0.000 0.272 101 L C 0.090 177.028 176.870 0.114 0.000 1.020 101 L CA -0.562 54.359 54.840 0.135 0.000 0.812 101 L CB 2.013 44.157 42.059 0.142 0.000 1.264 101 L HN 0.455 nan 8.230 nan 0.000 0.439 102 T N -0.659 113.956 114.554 0.102 0.000 2.887 102 T HA 0.279 4.631 4.350 0.004 0.000 0.288 102 T C -1.079 173.691 174.700 0.116 0.000 1.021 102 T CA -0.447 61.718 62.100 0.109 0.000 1.000 102 T CB 1.025 69.948 68.868 0.092 0.000 1.034 102 T HN 0.549 nan 8.240 nan 0.000 0.467 103 H N 5.272 124.357 119.070 0.025 0.000 2.594 103 H HA 0.575 5.133 4.556 0.004 0.000 0.304 103 H C -0.432 174.895 175.328 -0.002 0.000 1.068 103 H CA -0.373 55.675 56.048 -0.000 0.000 1.308 103 H CB 0.348 30.108 29.762 -0.003 0.000 1.409 103 H HN 0.671 nan 8.280 nan 0.000 0.460 104 I N 1.573 121.950 120.570 -0.322 0.000 2.969 104 I HA 0.530 4.702 4.170 0.004 0.000 0.307 104 I C -0.624 175.333 176.117 -0.266 0.000 1.149 104 I CA -1.385 59.804 61.300 -0.186 0.000 1.008 104 I CB 2.352 40.316 38.000 -0.061 0.000 1.232 104 I HN 0.336 nan 8.210 nan 0.000 0.435 105 R N 1.277 121.700 120.500 -0.128 0.000 2.679 105 R HA 0.279 4.621 4.340 0.004 0.000 0.269 105 R C -0.453 175.709 176.300 -0.229 0.000 1.076 105 R CA -0.410 55.603 56.100 -0.145 0.000 1.160 105 R CB 0.824 31.157 30.300 0.055 0.000 1.054 105 R HN 0.727 nan 8.270 nan 0.000 0.507 106 C N 3.566 122.613 119.300 -0.423 0.000 2.518 106 C HA 0.260 4.722 4.460 0.004 0.000 0.456 106 C C -0.838 173.800 174.990 -0.587 0.000 1.016 106 C CA -0.221 58.557 59.018 -0.399 0.000 1.210 106 C CB -2.254 25.281 27.740 -0.341 0.000 1.542 106 C HN 0.638 nan 8.230 nan 0.000 0.545 107 H N 3.014 122.077 119.070 -0.011 0.000 2.894 107 H HA 0.274 4.832 4.556 0.004 0.000 0.367 107 H C 0.795 176.107 175.328 -0.026 0.000 1.144 107 H CA -1.003 55.037 56.048 -0.013 0.000 1.180 107 H CB 1.071 30.819 29.762 -0.023 0.000 1.758 107 H HN 0.157 nan 8.280 nan 0.000 0.541 108 M N 0.950 120.592 119.600 0.069 0.000 2.108 108 M HA -0.161 4.321 4.480 0.004 0.000 0.261 108 M C 1.562 177.803 176.300 -0.098 0.000 1.066 108 M CA 1.747 57.001 55.300 -0.077 0.000 1.107 108 M CB -0.635 31.884 32.600 -0.135 0.000 1.356 108 M HN 0.780 nan 8.290 nan 0.000 0.406 109 D N 0.215 120.594 120.400 -0.035 0.000 2.104 109 D HA -0.199 4.443 4.640 0.004 0.000 0.194 109 D C 1.143 177.443 176.300 0.001 0.000 0.994 109 D CA 1.806 55.784 54.000 -0.036 0.000 0.830 109 D CB 0.091 40.873 40.800 -0.030 0.000 0.959 109 D HN 0.302 nan 8.370 nan 0.000 0.452 110 D N -0.164 120.262 120.400 0.044 0.000 2.149 110 D HA -0.113 4.529 4.640 0.004 0.000 0.198 110 D C 1.936 178.277 176.300 0.070 0.000 0.990 110 D CA 1.458 55.494 54.000 0.060 0.000 0.839 110 D CB -0.372 40.478 40.800 0.083 0.000 0.948 110 D HN 0.354 nan 8.370 nan 0.000 0.460 111 A N 0.502 123.367 122.820 0.076 0.000 1.898 111 A HA -0.090 4.232 4.320 0.004 0.000 0.214 111 A C 2.098 179.834 177.584 0.252 0.000 1.183 111 A CA 0.823 52.958 52.037 0.164 0.000 0.622 111 A CB -0.259 18.872 19.000 0.219 0.000 0.824 111 A HN 0.032 nan 8.150 nan 0.000 0.444 112 R N -0.429 120.118 120.500 0.079 0.000 2.097 112 R HA -0.146 4.196 4.340 0.004 0.000 0.236 112 R C 2.054 178.451 176.300 0.163 0.000 1.135 112 R CA 1.809 57.982 56.100 0.121 0.000 0.934 112 R CB -0.818 29.436 30.300 -0.076 0.000 0.846 112 R HN 0.380 nan 8.270 nan 0.000 0.431 113 V N 1.096 121.065 119.914 0.092 0.000 2.332 113 V HA -0.271 3.851 4.120 0.004 0.000 0.248 113 V C 2.505 178.655 176.094 0.093 0.000 1.055 113 V CA 1.931 64.279 62.300 0.079 0.000 1.038 113 V CB -0.851 31.005 31.823 0.055 0.000 0.651 113 V HN 0.448 nan 8.190 nan 0.000 0.450 114 A N -0.068 122.816 122.820 0.106 0.000 1.865 114 A HA -0.192 4.130 4.320 0.004 0.000 0.217 114 A C 2.424 180.069 177.584 0.101 0.000 1.191 114 A CA 2.334 54.430 52.037 0.099 0.000 0.623 114 A CB -0.845 18.216 19.000 0.102 0.000 0.826 114 A HN 0.323 nan 8.150 nan 0.000 0.444 115 V N 0.260 120.255 119.914 0.134 0.000 2.255 115 V HA -0.315 3.807 4.120 0.004 0.000 0.247 115 V C 2.422 178.566 176.094 0.083 0.000 1.051 115 V CA 2.426 64.785 62.300 0.098 0.000 1.018 115 V CB -1.021 30.865 31.823 0.105 0.000 0.641 115 V HN 0.670 nan 8.190 nan 0.000 0.445 116 E N 0.397 120.660 120.200 0.105 0.000 2.130 116 E HA -0.266 4.086 4.350 0.004 0.000 0.196 116 E C 2.226 178.862 176.600 0.059 0.000 0.998 116 E CA 1.991 58.438 56.400 0.079 0.000 0.806 116 E CB -0.394 29.355 29.700 0.081 0.000 0.738 116 E HN 0.846 nan 8.360 nan 0.000 0.459 117 T N -2.958 111.632 114.554 0.060 0.000 2.962 117 T HA 0.051 4.403 4.350 0.004 0.000 0.270 117 T C 1.582 176.309 174.700 0.045 0.000 1.088 117 T CA 0.885 63.016 62.100 0.051 0.000 1.127 117 T CB 0.231 69.132 68.868 0.055 0.000 0.883 117 T HN 0.347 nan 8.240 nan 0.000 0.493 118 G N 0.849 109.676 108.800 0.045 0.000 2.154 118 G HA2 -0.141 3.821 3.960 0.004 0.000 0.186 118 G HA3 -0.141 3.821 3.960 0.004 0.000 0.186 118 G C 0.149 175.072 174.900 0.038 0.000 1.000 118 G CA -0.064 45.057 45.100 0.036 0.000 0.664 118 G HN 1.414 nan 8.290 nan 0.000 0.513 119 V N -1.744 118.199 119.914 0.048 0.000 3.178 119 V HA 0.343 4.465 4.120 0.004 0.000 0.306 119 V C 1.146 177.271 176.094 0.051 0.000 1.107 119 V CA 0.981 63.315 62.300 0.056 0.000 1.195 119 V CB 0.842 32.706 31.823 0.068 0.000 0.993 119 V HN 0.120 nan 8.190 nan 0.000 0.493 120 D N 2.056 122.495 120.400 0.064 0.000 2.333 120 D HA 0.275 4.917 4.640 0.004 0.000 0.208 120 D C 0.718 177.065 176.300 0.078 0.000 0.984 120 D CA 1.526 55.564 54.000 0.065 0.000 0.873 120 D CB 0.850 41.695 40.800 0.075 0.000 0.935 120 D HN 1.006 nan 8.370 nan 0.000 0.521 121 G N 0.067 108.919 108.800 0.086 0.000 2.632 121 G HA2 0.423 4.385 3.960 0.004 0.000 0.292 121 G HA3 0.423 4.385 3.960 0.004 0.000 0.292 121 G C -1.309 173.635 174.900 0.073 0.000 1.465 121 G CA -0.619 44.530 45.100 0.081 0.000 0.824 121 G HN -0.004 nan 8.290 nan 0.000 0.509 122 V N -1.214 118.736 119.914 0.061 0.000 2.417 122 V HA 0.699 4.822 4.120 0.004 0.000 0.291 122 V C -1.178 174.929 176.094 0.022 0.000 1.024 122 V CA -1.162 61.167 62.300 0.048 0.000 0.861 122 V CB 1.842 33.700 31.823 0.059 0.000 0.985 122 V HN 0.464 nan 8.190 nan 0.000 0.436 123 D N 4.345 124.741 120.400 -0.007 0.000 2.380 123 D HA 0.486 5.128 4.640 0.004 0.000 0.230 123 D C -0.065 176.105 176.300 -0.217 0.000 1.154 123 D CA 0.153 54.121 54.000 -0.053 0.000 0.859 123 D CB 1.628 42.448 40.800 0.034 0.000 1.045 123 D HN 0.548 nan 8.370 nan 0.000 0.495 124 V N 2.306 122.076 119.914 -0.239 0.000 2.539 124 V HA 0.382 4.504 4.120 0.004 0.000 0.292 124 V C 0.420 176.170 176.094 -0.574 0.000 1.045 124 V CA -0.843 61.189 62.300 -0.446 0.000 0.945 124 V CB 2.052 33.565 31.823 -0.516 0.000 0.993 124 V HN 0.182 nan 8.190 nan 0.000 0.464 125 V N 5.559 125.140 119.914 -0.555 0.000 2.417 125 V HA 0.464 4.586 4.120 0.004 0.000 0.291 125 V C -0.118 175.701 176.094 -0.458 0.000 1.024 125 V CA -0.436 61.607 62.300 -0.428 0.000 0.861 125 V CB 1.709 33.380 31.823 -0.252 0.000 0.985 125 V HN 0.761 nan 8.190 nan 0.000 0.436 126 I N 3.650 123.953 120.570 -0.444 0.000 2.396 126 I HA 0.682 4.854 4.170 0.004 0.000 0.292 126 I C 0.901 176.971 176.117 -0.078 0.000 0.999 126 I CA 0.015 61.142 61.300 -0.289 0.000 1.310 126 I CB 1.127 39.010 38.000 -0.194 0.000 1.404 126 I HN 0.734 nan 8.210 nan 0.000 0.496 127 G N 3.687 112.473 108.800 -0.024 0.000 2.507 127 G HA2 0.170 4.133 3.960 0.004 0.000 0.271 127 G HA3 0.170 4.133 3.960 0.004 0.000 0.271 127 G C 0.668 175.646 174.900 0.130 0.000 1.189 127 G CA -0.263 44.859 45.100 0.037 0.000 0.859 127 G HN 0.711 nan 8.290 nan 0.000 0.542 128 T N 0.563 115.153 114.554 0.059 0.000 2.760 128 T HA -0.226 4.126 4.350 0.004 0.000 0.269 128 T C 2.612 177.143 174.700 -0.282 0.000 1.047 128 T CA 2.166 64.196 62.100 -0.117 0.000 1.139 128 T CB -0.124 68.688 68.868 -0.093 0.000 0.855 128 T HN 0.704 nan 8.240 nan 0.000 0.471 129 S N 0.294 115.926 115.700 -0.114 0.000 2.593 129 S HA 0.104 4.577 4.470 0.004 0.000 0.217 129 S C 1.467 176.037 174.600 -0.049 0.000 0.966 129 S CA -0.011 58.128 58.200 -0.100 0.000 0.914 129 S CB -0.124 63.052 63.200 -0.039 0.000 0.776 129 S HN 0.521 nan 8.310 nan 0.000 0.523 130 Q N 0.343 120.158 119.800 0.025 0.000 2.247 130 Q HA 0.252 4.594 4.340 0.004 0.000 0.204 130 Q C -0.944 175.215 176.000 0.265 0.000 0.872 130 Q CA -0.192 55.693 55.803 0.136 0.000 0.951 130 Q CB 0.390 29.212 28.738 0.141 0.000 1.099 130 Q HN 0.920 nan 8.270 nan 0.000 0.501 131 Y N -2.292 118.021 120.300 0.021 0.000 2.513 131 Y HA 0.618 5.170 4.550 0.004 0.000 0.340 131 Y C -1.369 174.551 175.900 0.034 0.000 1.055 131 Y CA -1.580 56.540 58.100 0.033 0.000 1.020 131 Y CB 0.867 39.336 38.460 0.014 0.000 1.301 131 Y HN -0.282 nan 8.280 nan 0.000 0.453 132 L N 3.474 124.781 121.223 0.139 0.000 2.322 132 L HA 0.677 5.019 4.340 0.004 0.000 0.269 132 L C -0.331 176.616 176.870 0.128 0.000 1.012 132 L CA -1.233 53.652 54.840 0.074 0.000 0.815 132 L CB 2.300 44.422 42.059 0.106 0.000 1.295 132 L HN 0.756 nan 8.230 nan 0.000 0.438 133 R N 1.970 122.511 120.500 0.068 0.000 2.445 133 R HA 0.539 4.881 4.340 0.004 0.000 0.308 133 R C -0.915 175.434 176.300 0.081 0.000 0.961 133 R CA -0.706 55.429 56.100 0.059 0.000 0.862 133 R CB 2.174 32.480 30.300 0.010 0.000 1.144 133 R HN 0.565 nan 8.270 nan 0.000 0.447 134 K N 1.280 121.740 120.400 0.101 0.000 2.555 134 K HA 0.260 4.582 4.320 0.004 0.000 0.279 134 K C -1.573 175.071 176.600 0.073 0.000 0.986 134 K CA -0.866 55.502 56.287 0.134 0.000 0.880 134 K CB 1.237 33.825 32.500 0.145 0.000 1.474 134 K HN 0.311 nan 8.250 nan 0.000 0.433 135 Y N 0.780 121.129 120.300 0.083 0.000 2.365 135 Y HA 0.286 4.838 4.550 0.004 0.000 0.340 135 Y C 0.219 176.170 175.900 0.084 0.000 1.016 135 Y CA 0.259 58.401 58.100 0.070 0.000 1.196 135 Y CB 1.767 40.252 38.460 0.041 0.000 1.167 135 Y HN 0.593 nan 8.280 nan 0.000 0.509 136 S N 2.753 118.564 115.700 0.186 0.000 2.659 136 S HA 0.477 4.949 4.470 0.004 0.000 0.312 136 S C 0.006 174.682 174.600 0.126 0.000 1.114 136 S CA 0.315 58.611 58.200 0.160 0.000 1.063 136 S CB -0.413 62.909 63.200 0.204 0.000 0.996 136 S HN 1.174 nan 8.310 nan 0.000 0.478 137 H N 1.809 120.944 119.070 0.108 0.000 2.604 137 H HA -0.137 4.421 4.556 0.004 0.000 0.321 137 H C 1.945 177.333 175.328 0.101 0.000 1.132 137 H CA 1.289 57.388 56.048 0.085 0.000 1.129 137 H CB -2.083 27.716 29.762 0.062 0.000 1.526 137 H HN 2.550 nan 8.280 nan 0.000 0.415 138 G N -2.862 106.030 108.800 0.152 0.000 2.175 138 G HA2 0.242 4.204 3.960 0.004 0.000 0.265 138 G HA3 0.242 4.204 3.960 0.004 0.000 0.265 138 G C 0.463 175.499 174.900 0.226 0.000 0.979 138 G CA 2.031 47.246 45.100 0.192 0.000 0.663 138 G HN 2.396 nan 8.290 nan 0.000 0.533 139 K N 0.213 120.702 120.400 0.148 0.000 2.259 139 K HA 0.671 4.993 4.320 0.004 0.000 0.252 139 K C -0.286 176.204 176.600 -0.183 0.000 0.936 139 K CA -0.203 56.097 56.287 0.022 0.000 0.810 139 K CB 1.228 33.724 32.500 -0.007 0.000 1.143 139 K HN 0.254 nan 8.250 nan 0.000 0.427 140 D N 2.000 122.190 120.400 -0.349 0.000 2.339 140 D HA 0.300 4.943 4.640 0.004 0.000 0.256 140 D C -0.887 175.205 176.300 -0.346 0.000 1.214 140 D CA -0.007 53.613 54.000 -0.633 0.000 0.877 140 D CB 0.547 41.054 40.800 -0.488 0.000 1.111 140 D HN 0.407 nan 8.370 nan 0.000 0.478 141 M N 2.321 121.733 119.600 -0.314 0.000 2.393 141 M HA 0.312 4.795 4.480 0.004 0.000 0.316 141 M C -0.749 175.399 176.300 -0.253 0.000 1.087 141 M CA -0.369 54.768 55.300 -0.273 0.000 0.937 141 M CB 2.299 34.773 32.600 -0.211 0.000 1.668 141 M HN 0.079 nan 8.290 nan 0.000 0.438 142 T N 4.179 118.535 114.554 -0.329 0.000 2.794 142 T HA 0.616 4.968 4.350 0.004 0.000 0.280 142 T C -1.486 172.999 174.700 -0.357 0.000 0.987 142 T CA -0.157 61.823 62.100 -0.200 0.000 0.993 142 T CB 0.375 69.189 68.868 -0.090 0.000 0.939 142 T HN 0.400 nan 8.240 nan 0.000 0.449 143 Y N 2.247 122.566 120.300 0.031 0.000 2.409 143 Y HA 0.493 5.045 4.550 0.004 0.000 0.343 143 Y C 0.241 176.183 175.900 0.070 0.000 0.973 143 Y CA -1.512 56.606 58.100 0.029 0.000 1.064 143 Y CB 1.050 39.522 38.460 0.021 0.000 1.207 143 Y HN 0.386 nan 8.280 nan 0.000 0.452 144 I N 5.112 125.791 120.570 0.181 0.000 2.441 144 I HA 0.152 4.325 4.170 0.004 0.000 0.287 144 I C 0.594 176.804 176.117 0.154 0.000 1.049 144 I CA -0.578 60.811 61.300 0.149 0.000 1.381 144 I CB 0.156 38.180 38.000 0.041 0.000 1.409 144 I HN 0.599 nan 8.210 nan 0.000 0.523 145 I N 2.414 123.068 120.570 0.140 0.000 2.938 145 I HA 0.122 4.294 4.170 0.004 0.000 0.285 145 I C 1.069 177.223 176.117 0.063 0.000 1.182 145 I CA -0.231 61.121 61.300 0.086 0.000 1.388 145 I CB 0.493 38.532 38.000 0.066 0.000 1.390 145 I HN 0.433 nan 8.210 nan 0.000 0.600 146 D N 2.219 122.640 120.400 0.035 0.000 2.106 146 D HA -0.218 4.424 4.640 0.004 0.000 0.191 146 D C 2.342 178.664 176.300 0.037 0.000 0.997 146 D CA 2.289 56.307 54.000 0.029 0.000 0.834 146 D CB -0.202 40.605 40.800 0.011 0.000 0.956 146 D HN 0.845 nan 8.370 nan 0.000 0.448 147 S N 0.470 116.193 115.700 0.038 0.000 2.399 147 S HA -0.081 4.391 4.470 0.004 0.000 0.231 147 S C 2.065 176.700 174.600 0.057 0.000 1.022 147 S CA 1.410 59.637 58.200 0.044 0.000 0.983 147 S CB -0.097 63.132 63.200 0.048 0.000 0.803 147 S HN 0.243 nan 8.310 nan 0.000 0.480 148 A N 1.293 124.154 122.820 0.070 0.000 1.898 148 A HA 0.093 4.415 4.320 0.004 0.000 0.214 148 A C 2.409 180.053 177.584 0.101 0.000 1.183 148 A CA 1.643 53.739 52.037 0.099 0.000 0.622 148 A CB -1.506 17.574 19.000 0.133 0.000 0.824 148 A HN 0.544 nan 8.150 nan 0.000 0.444 149 T N 1.041 115.630 114.554 0.059 0.000 2.803 149 T HA -0.173 4.179 4.350 0.004 0.000 0.269 149 T C 1.725 176.445 174.700 0.033 0.000 1.052 149 T CA 1.775 63.884 62.100 0.016 0.000 1.136 149 T CB -0.364 68.512 68.868 0.014 0.000 0.864 149 T HN 0.883 nan 8.240 nan 0.000 0.467 150 E N 0.817 121.050 120.200 0.055 0.000 2.208 150 E HA -0.038 4.314 4.350 0.004 0.000 0.193 150 E C 2.053 178.725 176.600 0.120 0.000 0.988 150 E CA 0.614 57.057 56.400 0.072 0.000 0.828 150 E CB -0.499 29.233 29.700 0.053 0.000 0.763 150 E HN 0.268 nan 8.360 nan 0.000 0.478 151 V N 2.137 122.122 119.914 0.118 0.000 2.261 151 V HA -0.281 3.842 4.120 0.004 0.000 0.246 151 V C 2.454 178.674 176.094 0.210 0.000 1.047 151 V CA 1.826 64.231 62.300 0.175 0.000 1.015 151 V CB -0.478 31.440 31.823 0.158 0.000 0.642 151 V HN 0.321 nan 8.190 nan 0.000 0.446 152 I N 0.657 121.302 120.570 0.126 0.000 2.118 152 I HA -0.287 3.885 4.170 0.004 0.000 0.241 152 I C 2.360 178.508 176.117 0.051 0.000 1.070 152 I CA 1.855 63.181 61.300 0.042 0.000 1.327 152 I CB -0.683 37.236 38.000 -0.134 0.000 1.034 152 I HN 0.398 nan 8.210 nan 0.000 0.405 153 N N 0.807 119.545 118.700 0.063 0.000 2.188 153 N HA -0.180 4.562 4.740 0.004 0.000 0.184 153 N C 1.776 177.341 175.510 0.091 0.000 1.018 153 N CA 1.201 54.284 53.050 0.055 0.000 0.858 153 N CB -0.600 37.916 38.487 0.050 0.000 0.989 153 N HN 0.328 nan 8.380 nan 0.000 0.426 154 F N 2.158 122.115 119.950 0.013 0.000 2.069 154 F HA -0.170 4.360 4.527 0.003 0.000 0.298 154 F C 2.108 177.920 175.800 0.021 0.000 1.113 154 F CA 1.135 59.146 58.000 0.019 0.000 1.214 154 F CB -0.494 38.522 39.000 0.026 0.000 0.978 154 F HN -0.225 nan 8.300 nan 0.000 0.474 155 V N 0.631 120.503 119.914 -0.070 0.000 2.343 155 V HA -0.293 3.829 4.120 0.004 0.000 0.247 155 V C 2.445 178.435 176.094 -0.174 0.000 1.051 155 V CA 2.312 64.504 62.300 -0.181 0.000 1.036 155 V CB -0.731 31.131 31.823 0.065 0.000 0.654 155 V HN 0.282 nan 8.190 nan 0.000 0.451 156 K N 0.711 121.060 120.400 -0.085 0.000 2.057 156 K HA -0.174 4.149 4.320 0.004 0.000 0.207 156 K C 2.407 178.946 176.600 -0.101 0.000 1.049 156 K CA 1.739 57.983 56.287 -0.072 0.000 0.931 156 K CB -0.381 32.095 32.500 -0.041 0.000 0.714 156 K HN 0.618 nan 8.250 nan 0.000 0.440 157 S N 0.518 116.144 115.700 -0.124 0.000 2.419 157 S HA -0.152 4.320 4.470 0.004 0.000 0.233 157 S C 1.972 176.468 174.600 -0.174 0.000 1.016 157 S CA 1.532 59.660 58.200 -0.120 0.000 0.974 157 S CB -0.301 62.845 63.200 -0.090 0.000 0.786 157 S HN 0.304 nan 8.310 nan 0.000 0.492 158 K N 0.665 120.890 120.400 -0.290 0.000 2.417 158 K HA 0.544 4.866 4.320 0.004 0.000 0.196 158 K C 1.429 177.934 176.600 -0.159 0.000 1.023 158 K CA 0.601 56.721 56.287 -0.277 0.000 1.122 158 K CB -1.433 30.777 32.500 -0.483 0.000 0.850 158 K HN 1.376 nan 8.250 nan 0.000 0.521 159 G N 0.041 108.770 108.800 -0.119 0.000 2.148 159 G HA2 -0.166 3.797 3.960 0.004 0.000 0.254 159 G HA3 -0.166 3.797 3.960 0.004 0.000 0.254 159 G C 0.051 174.922 174.900 -0.048 0.000 0.981 159 G CA 0.287 45.346 45.100 -0.067 0.000 0.670 159 G HN 0.431 nan 8.290 nan 0.000 0.528 160 I N 1.190 121.724 120.570 -0.061 0.000 2.488 160 I HA 0.363 4.535 4.170 0.004 0.000 0.299 160 I C 0.836 176.953 176.117 0.000 0.000 0.984 160 I CA -1.227 60.059 61.300 -0.023 0.000 1.250 160 I CB 1.197 39.180 38.000 -0.028 0.000 1.389 160 I HN 0.220 nan 8.210 nan 0.000 0.488 161 E N 3.188 123.406 120.200 0.030 0.000 2.398 161 E HA 0.287 4.639 4.350 0.004 0.000 0.263 161 E C -0.922 175.702 176.600 0.040 0.000 1.046 161 E CA -0.135 56.289 56.400 0.040 0.000 0.908 161 E CB 1.398 31.141 29.700 0.072 0.000 0.963 161 E HN 0.337 nan 8.360 nan 0.000 0.431 162 V N 3.241 123.176 119.914 0.035 0.000 2.638 162 V HA 0.456 4.578 4.120 0.004 0.000 0.306 162 V C -1.016 175.115 176.094 0.062 0.000 1.052 162 V CA -0.641 61.698 62.300 0.065 0.000 0.885 162 V CB 1.732 33.604 31.823 0.081 0.000 0.999 162 V HN 0.656 nan 8.190 nan 0.000 0.424 163 R N 5.043 125.599 120.500 0.094 0.000 2.686 163 R HA 0.558 4.900 4.340 0.004 0.000 0.286 163 R C -2.260 174.189 176.300 0.248 0.000 0.969 163 R CA -0.519 55.637 56.100 0.094 0.000 0.898 163 R CB 1.894 32.180 30.300 -0.023 0.000 1.183 163 R HN 0.609 nan 8.270 nan 0.000 0.456 164 F N 1.203 121.130 119.950 -0.038 0.000 2.449 164 F HA 0.437 4.966 4.527 0.004 0.000 0.342 164 F C -0.228 175.598 175.800 0.042 0.000 1.127 164 F CA -0.143 57.847 58.000 -0.016 0.000 0.975 164 F CB 2.378 41.373 39.000 -0.008 0.000 1.146 164 F HN 0.378 nan 8.300 nan 0.000 0.444 165 S N 1.244 116.929 115.700 -0.025 0.000 2.607 165 S HA 0.717 5.189 4.470 0.004 0.000 0.303 165 S C -0.779 173.798 174.600 -0.039 0.000 1.086 165 S CA -0.779 57.448 58.200 0.046 0.000 0.995 165 S CB 1.764 64.955 63.200 -0.014 0.000 1.084 165 S HN 0.580 nan 8.310 nan 0.000 0.507 166 S N 0.621 116.334 115.700 0.021 0.000 2.503 166 S HA 0.536 5.008 4.470 0.004 0.000 0.301 166 S C -0.642 173.966 174.600 0.013 0.000 1.087 166 S CA -0.851 57.323 58.200 -0.044 0.000 1.042 166 S CB 1.413 64.538 63.200 -0.125 0.000 1.043 166 S HN 0.748 nan 8.310 nan 0.000 0.489 167 E N 0.827 121.033 120.200 0.009 0.000 2.366 167 E HA 0.150 4.502 4.350 0.004 0.000 0.266 167 E C -0.587 176.049 176.600 0.060 0.000 1.051 167 E CA -0.045 56.375 56.400 0.033 0.000 0.884 167 E CB 0.360 30.073 29.700 0.021 0.000 1.006 167 E HN 0.764 nan 8.360 nan 0.000 0.417 168 D N 2.149 122.608 120.400 0.099 0.000 2.699 168 D HA -0.166 4.476 4.640 0.004 0.000 0.239 168 D C 0.167 176.549 176.300 0.136 0.000 1.136 168 D CA 1.126 55.204 54.000 0.130 0.000 0.668 168 D CB -1.178 39.675 40.800 0.088 0.000 1.060 168 D HN 0.399 nan 8.370 nan 0.000 0.429 169 S N -1.020 114.762 115.700 0.136 0.000 2.400 169 S HA -0.147 4.326 4.470 0.004 0.000 0.232 169 S C 1.575 176.090 174.600 -0.143 0.000 1.025 169 S CA 1.050 59.235 58.200 -0.025 0.000 0.993 169 S CB -0.242 62.892 63.200 -0.109 0.000 0.808 169 S HN 0.514 nan 8.310 nan 0.000 0.478 170 F N 1.097 121.114 119.950 0.112 0.000 2.802 170 F HA 0.183 4.712 4.527 0.004 0.000 0.300 170 F C 2.010 177.858 175.800 0.079 0.000 1.168 170 F CA 0.324 58.387 58.000 0.104 0.000 1.433 170 F CB -0.046 39.028 39.000 0.123 0.000 1.115 170 F HN -0.023 nan 8.300 nan 0.000 0.582 171 R N -1.006 119.603 120.500 0.181 0.000 2.543 171 R HA 0.238 4.581 4.340 0.004 0.000 0.323 171 R C 0.218 176.560 176.300 0.070 0.000 1.002 171 R CA -0.041 56.130 56.100 0.119 0.000 1.106 171 R CB 0.519 30.885 30.300 0.111 0.000 1.280 171 R HN 0.018 nan 8.270 nan 0.000 0.549 172 S N 0.670 116.397 115.700 0.045 0.000 2.672 172 S HA 0.183 4.655 4.470 0.004 0.000 0.276 172 S C -0.284 174.328 174.600 0.021 0.000 1.207 172 S CA -0.619 57.598 58.200 0.027 0.000 1.002 172 S CB 1.288 64.495 63.200 0.012 0.000 0.998 172 S HN 0.036 nan 8.310 nan 0.000 0.542 173 D N 1.325 121.738 120.400 0.022 0.000 2.348 173 D HA 0.188 4.830 4.640 0.004 0.000 0.253 173 D C 1.189 177.494 176.300 0.009 0.000 1.161 173 D CA -0.047 53.965 54.000 0.019 0.000 0.876 173 D CB 0.815 41.628 40.800 0.021 0.000 1.160 173 D HN 0.334 nan 8.370 nan 0.000 0.459 174 L N 2.380 123.606 121.223 0.006 0.000 2.079 174 L HA -0.210 4.132 4.340 0.004 0.000 0.210 174 L C 2.336 179.205 176.870 -0.002 0.000 1.081 174 L CA 0.727 55.566 54.840 -0.002 0.000 0.752 174 L CB -0.251 41.810 42.059 0.004 0.000 0.896 174 L HN 0.323 nan 8.230 nan 0.000 0.433 175 V N -0.146 119.770 119.914 0.003 0.000 2.252 175 V HA -0.362 3.760 4.120 0.004 0.000 0.249 175 V C 2.194 178.289 176.094 0.000 0.000 1.056 175 V CA 2.171 64.471 62.300 -0.000 0.000 1.022 175 V CB -0.542 31.284 31.823 0.005 0.000 0.641 175 V HN 0.480 nan 8.190 nan 0.000 0.445 176 D N -0.349 120.063 120.400 0.021 0.000 2.084 176 D HA -0.150 4.493 4.640 0.004 0.000 0.194 176 D C 2.033 178.331 176.300 -0.004 0.000 0.990 176 D CA 1.496 55.536 54.000 0.066 0.000 0.826 176 D CB -0.343 40.526 40.800 0.116 0.000 0.971 176 D HN 0.355 nan 8.370 nan 0.000 0.453 177 L N 0.797 121.987 121.223 -0.054 0.000 1.994 177 L HA -0.140 4.202 4.340 0.004 0.000 0.208 177 L C 2.358 179.105 176.870 -0.206 0.000 1.071 177 L CA 1.436 56.164 54.840 -0.188 0.000 0.745 177 L CB -0.520 41.474 42.059 -0.109 0.000 0.892 177 L HN -0.015 nan 8.230 nan 0.000 0.431 178 L N -1.126 120.073 121.223 -0.041 0.000 2.093 178 L HA -0.161 4.182 4.340 0.004 0.000 0.208 178 L C 2.463 179.322 176.870 -0.018 0.000 1.085 178 L CA 1.188 56.050 54.840 0.037 0.000 0.755 178 L CB -0.657 41.421 42.059 0.032 0.000 0.904 178 L HN 0.235 nan 8.230 nan 0.000 0.435 179 S N 0.223 115.886 115.700 -0.062 0.000 2.382 179 S HA -0.174 4.298 4.470 0.004 0.000 0.228 179 S C 1.861 176.379 174.600 -0.136 0.000 1.027 179 S CA 1.324 59.476 58.200 -0.080 0.000 0.991 179 S CB -0.331 62.831 63.200 -0.063 0.000 0.823 179 S HN 0.310 nan 8.310 nan 0.000 0.469 180 L N 0.664 121.738 121.223 -0.249 0.000 1.994 180 L HA -0.101 4.241 4.340 0.004 0.000 0.208 180 L C 1.990 178.683 176.870 -0.294 0.000 1.071 180 L CA 1.847 56.435 54.840 -0.420 0.000 0.745 180 L CB -0.773 40.780 42.059 -0.843 0.000 0.892 180 L HN 0.189 nan 8.230 nan 0.000 0.431 181 Y N 0.331 120.539 120.300 -0.154 0.000 2.256 181 Y HA -0.237 4.315 4.550 0.003 0.000 0.288 181 Y C 2.701 178.535 175.900 -0.110 0.000 1.155 181 Y CA 1.696 59.726 58.100 -0.116 0.000 1.203 181 Y CB -0.726 37.678 38.460 -0.094 0.000 0.980 181 Y HN 0.307 nan 8.280 nan 0.000 0.530 182 K N 0.043 120.465 120.400 0.038 0.000 2.057 182 K HA -0.118 4.204 4.320 0.004 0.000 0.206 182 K C 2.331 178.897 176.600 -0.057 0.000 1.050 182 K CA 1.028 57.306 56.287 -0.016 0.000 0.935 182 K CB -0.231 32.248 32.500 -0.034 0.000 0.715 182 K HN 0.210 nan 8.250 nan 0.000 0.439 183 A N 0.663 123.429 122.820 -0.091 0.000 1.877 183 A HA -0.126 4.196 4.320 0.004 0.000 0.216 183 A C 2.246 179.761 177.584 -0.116 0.000 1.186 183 A CA 1.625 53.594 52.037 -0.114 0.000 0.620 183 A CB -0.759 18.162 19.000 -0.131 0.000 0.822 183 A HN 0.183 nan 8.150 nan 0.000 0.443 184 V N 0.429 120.267 119.914 -0.127 0.000 2.343 184 V HA -0.252 3.871 4.120 0.004 0.000 0.247 184 V C 2.363 178.376 176.094 -0.135 0.000 1.051 184 V CA 2.575 64.767 62.300 -0.180 0.000 1.036 184 V CB -0.692 31.026 31.823 -0.174 0.000 0.654 184 V HN 0.698 nan 8.190 nan 0.000 0.451 185 D N -0.177 120.181 120.400 -0.071 0.000 2.144 185 D HA -0.222 4.420 4.640 0.004 0.000 0.199 185 D C 2.202 178.463 176.300 -0.064 0.000 0.984 185 D CA 1.560 55.525 54.000 -0.059 0.000 0.834 185 D CB -0.142 40.637 40.800 -0.035 0.000 0.955 185 D HN 0.412 nan 8.370 nan 0.000 0.465 186 K N 0.008 120.367 120.400 -0.068 0.000 2.032 186 K HA -0.132 4.190 4.320 0.004 0.000 0.209 186 K C 2.221 178.782 176.600 -0.066 0.000 1.048 186 K CA 1.354 57.603 56.287 -0.063 0.000 0.927 186 K CB -0.249 32.211 32.500 -0.066 0.000 0.712 186 K HN 0.189 nan 8.250 nan 0.000 0.441 187 I N 0.333 120.851 120.570 -0.086 0.000 2.264 187 I HA -0.129 4.044 4.170 0.004 0.000 0.248 187 I C 0.757 176.822 176.117 -0.086 0.000 1.111 187 I CA 1.071 62.317 61.300 -0.089 0.000 1.382 187 I CB -0.368 37.555 38.000 -0.128 0.000 1.060 187 I HN 0.527 nan 8.210 nan 0.000 0.418 188 G N 1.278 110.020 108.800 -0.096 0.000 3.380 188 G HA2 0.112 4.074 3.960 0.004 0.000 0.685 188 G HA3 0.112 4.074 3.960 0.004 0.000 0.685 188 G C -0.667 174.179 174.900 -0.089 0.000 1.136 188 G CA -0.396 44.658 45.100 -0.076 0.000 1.011 188 G HN 0.405 nan 8.290 nan 0.000 0.471 189 V N -0.454 119.412 119.914 -0.080 0.000 3.160 189 V HA 0.755 4.877 4.120 0.004 0.000 0.310 189 V C 1.024 177.095 176.094 -0.039 0.000 1.181 189 V CA -0.535 61.725 62.300 -0.067 0.000 1.047 189 V CB 1.780 33.552 31.823 -0.086 0.000 1.068 189 V HN 0.436 nan 8.190 nan 0.000 0.441 190 N N 0.013 118.697 118.700 -0.025 0.000 2.250 190 N HA 0.166 4.908 4.740 0.004 0.000 0.181 190 N C 0.502 175.982 175.510 -0.050 0.000 1.017 190 N CA 0.933 53.969 53.050 -0.022 0.000 0.866 190 N CB -0.006 38.477 38.487 -0.008 0.000 0.985 190 N HN 0.603 nan 8.380 nan 0.000 0.429 191 R N -0.053 120.409 120.500 -0.063 0.000 2.643 191 R HA 0.393 4.735 4.340 0.004 0.000 0.269 191 R C -1.659 174.610 176.300 -0.053 0.000 1.037 191 R CA -0.691 55.347 56.100 -0.103 0.000 0.894 191 R CB 2.184 32.356 30.300 -0.215 0.000 1.238 191 R HN -0.057 nan 8.270 nan 0.000 0.459 192 V N -0.732 119.127 119.914 -0.091 0.000 2.769 192 V HA 0.978 5.100 4.120 0.004 0.000 0.312 192 V C -0.076 175.921 176.094 -0.163 0.000 1.058 192 V CA -0.568 61.683 62.300 -0.081 0.000 0.952 192 V CB 1.861 33.563 31.823 -0.201 0.000 1.019 192 V HN 0.809 nan 8.190 nan 0.000 0.445 193 G N 2.831 111.580 108.800 -0.085 0.000 2.482 193 G HA2 0.709 4.671 3.960 0.004 0.000 0.317 193 G HA3 0.709 4.671 3.960 0.004 0.000 0.317 193 G C -1.288 173.586 174.900 -0.044 0.000 1.241 193 G CA -0.740 44.312 45.100 -0.080 0.000 0.967 193 G HN 0.609 nan 8.290 nan 0.000 0.482 194 I N 0.995 121.526 120.570 -0.066 0.000 2.474 194 I HA 0.648 4.820 4.170 0.004 0.000 0.294 194 I C 0.030 176.157 176.117 0.016 0.000 1.005 194 I CA -1.007 60.293 61.300 -0.001 0.000 1.113 194 I CB 1.562 39.551 38.000 -0.018 0.000 1.289 194 I HN 0.588 nan 8.210 nan 0.000 0.436 195 A N 4.324 127.214 122.820 0.117 0.000 2.353 195 A HA 0.430 4.753 4.320 0.004 0.000 0.299 195 A C -0.664 177.127 177.584 0.345 0.000 1.089 195 A CA -0.571 51.567 52.037 0.168 0.000 0.736 195 A CB 0.833 19.887 19.000 0.089 0.000 1.195 195 A HN 0.620 nan 8.150 nan 0.000 0.447 196 D N 2.946 123.581 120.400 0.392 0.000 2.563 196 D HA 0.215 4.857 4.640 0.004 0.000 0.222 196 D C 1.160 177.676 176.300 0.360 0.000 1.145 196 D CA 0.374 54.622 54.000 0.414 0.000 1.001 196 D CB 0.137 41.114 40.800 0.296 0.000 1.049 196 D HN 0.416 nan 8.370 nan 0.000 0.515 197 T N 0.641 115.364 114.554 0.281 0.000 2.803 197 T HA -0.146 4.206 4.350 0.004 0.000 0.269 197 T C 1.742 176.401 174.700 -0.069 0.000 1.052 197 T CA 0.813 62.984 62.100 0.119 0.000 1.136 197 T CB 0.127 69.032 68.868 0.061 0.000 0.864 197 T HN 0.295 nan 8.240 nan 0.000 0.467 198 V N 0.079 120.022 119.914 0.047 0.000 3.354 198 V HA 0.385 4.508 4.120 0.004 0.000 0.258 198 V C 1.523 177.644 176.094 0.045 0.000 1.159 198 V CA 1.147 63.457 62.300 0.016 0.000 1.125 198 V CB -0.442 31.411 31.823 0.050 0.000 0.774 198 V HN 0.708 nan 8.190 nan 0.000 0.464 199 G N -0.109 108.754 108.800 0.104 0.000 2.171 199 G HA2 -0.301 3.661 3.960 0.004 0.000 0.238 199 G HA3 -0.301 3.661 3.960 0.004 0.000 0.238 199 G C 0.714 175.636 174.900 0.038 0.000 1.039 199 G CA 0.630 45.790 45.100 0.099 0.000 0.759 199 G HN 1.143 nan 8.290 nan 0.000 0.501 200 C N -1.567 117.747 119.300 0.024 0.000 3.019 200 C HA 0.787 5.249 4.460 0.004 0.000 0.295 200 C C 1.808 176.760 174.990 -0.064 0.000 1.256 200 C CA 0.492 59.510 59.018 0.001 0.000 1.706 200 C CB -0.604 27.160 27.740 0.039 0.000 2.153 200 C HN 1.780 nan 8.230 nan 0.000 0.618 201 A N 2.557 125.265 122.820 -0.187 0.000 2.498 201 A HA 0.476 4.798 4.320 0.004 0.000 0.239 201 A C 0.627 178.057 177.584 -0.257 0.000 1.068 201 A CA 1.117 52.924 52.037 -0.383 0.000 0.766 201 A CB -0.124 18.241 19.000 -1.059 0.000 1.003 201 A HN 0.927 nan 8.150 nan 0.000 0.497 202 T N 0.020 114.464 114.554 -0.183 0.000 2.918 202 T HA 0.595 4.947 4.350 0.004 0.000 0.286 202 T C -2.201 172.427 174.700 -0.120 0.000 1.026 202 T CA -1.867 60.159 62.100 -0.124 0.000 1.031 202 T CB 1.666 70.502 68.868 -0.053 0.000 1.046 202 T HN 0.269 nan 8.240 nan 0.000 0.479 203 P HA -0.043 nan 4.420 nan 0.000 0.215 203 P C 1.489 178.796 177.300 0.011 0.000 1.153 203 P CA 1.035 64.084 63.100 -0.086 0.000 0.853 203 P CB 0.117 31.772 31.700 -0.075 0.000 0.788 204 R N -0.548 119.966 120.500 0.023 0.000 2.115 204 R HA -0.106 4.236 4.340 0.004 0.000 0.226 204 R C 2.526 178.915 176.300 0.148 0.000 1.100 204 R CA 1.049 57.196 56.100 0.079 0.000 0.980 204 R CB -0.527 29.797 30.300 0.040 0.000 0.875 204 R HN 0.313 nan 8.270 nan 0.000 0.445 205 Q N 0.773 120.642 119.800 0.115 0.000 2.079 205 Q HA -0.118 4.225 4.340 0.004 0.000 0.200 205 Q C 1.918 178.082 176.000 0.274 0.000 0.974 205 Q CA 1.395 57.303 55.803 0.175 0.000 0.840 205 Q CB 0.165 28.991 28.738 0.147 0.000 0.898 205 Q HN 0.166 nan 8.270 nan 0.000 0.430 206 V N 0.674 120.710 119.914 0.204 0.000 2.255 206 V HA -0.284 3.838 4.120 0.004 0.000 0.247 206 V C 2.126 178.379 176.094 0.265 0.000 1.051 206 V CA 2.161 64.635 62.300 0.290 0.000 1.018 206 V CB -0.948 30.895 31.823 0.033 0.000 0.641 206 V HN 0.490 nan 8.190 nan 0.000 0.445 207 Y N 1.358 121.710 120.300 0.085 0.000 2.114 207 Y HA -0.322 4.230 4.550 0.004 0.000 0.282 207 Y C 2.460 178.407 175.900 0.078 0.000 1.165 207 Y CA 2.361 60.499 58.100 0.064 0.000 1.148 207 Y CB -0.391 38.090 38.460 0.035 0.000 0.972 207 Y HN 0.417 nan 8.280 nan 0.000 0.504 208 D N -0.272 120.237 120.400 0.181 0.000 2.117 208 D HA -0.176 4.466 4.640 0.004 0.000 0.198 208 D C 2.122 178.432 176.300 0.017 0.000 0.982 208 D CA 1.296 55.351 54.000 0.091 0.000 0.828 208 D CB -0.447 40.447 40.800 0.157 0.000 0.967 208 D HN 0.393 nan 8.370 nan 0.000 0.464 209 L N 0.296 121.570 121.223 0.085 0.000 2.093 209 L HA -0.077 4.265 4.340 0.004 0.000 0.208 209 L C 2.115 178.972 176.870 -0.022 0.000 1.085 209 L CA 1.292 56.155 54.840 0.039 0.000 0.755 209 L CB -0.425 41.665 42.059 0.053 0.000 0.904 209 L HN 0.070 nan 8.230 nan 0.000 0.435 210 I N 0.110 120.667 120.570 -0.021 0.000 2.286 210 I HA -0.191 3.981 4.170 0.004 0.000 0.245 210 I C 2.673 178.703 176.117 -0.145 0.000 1.104 210 I CA 1.507 62.767 61.300 -0.065 0.000 1.397 210 I CB -1.322 36.669 38.000 -0.015 0.000 1.072 210 I HN 0.453 nan 8.210 nan 0.000 0.417 211 R N 0.756 121.098 120.500 -0.263 0.000 2.127 211 R HA -0.139 4.204 4.340 0.004 0.000 0.238 211 R C 1.976 178.192 176.300 -0.140 0.000 1.134 211 R CA 2.012 57.954 56.100 -0.263 0.000 0.975 211 R CB -0.944 29.096 30.300 -0.433 0.000 0.865 211 R HN 0.160 nan 8.270 nan 0.000 0.447 212 T N 1.574 116.065 114.554 -0.106 0.000 2.737 212 T HA -0.075 4.277 4.350 0.004 0.000 0.265 212 T C 1.692 176.356 174.700 -0.059 0.000 1.038 212 T CA 1.216 63.279 62.100 -0.061 0.000 1.144 212 T CB -0.230 68.617 68.868 -0.035 0.000 0.866 212 T HN 0.175 nan 8.240 nan 0.000 0.434 213 L N 1.653 122.831 121.223 -0.074 0.000 2.042 213 L HA -0.047 4.295 4.340 0.004 0.000 0.210 213 L C 2.444 179.259 176.870 -0.092 0.000 1.076 213 L CA 1.786 56.570 54.840 -0.094 0.000 0.749 213 L CB -0.570 41.393 42.059 -0.160 0.000 0.893 213 L HN 0.018 nan 8.230 nan 0.000 0.432 214 R N -0.005 120.441 120.500 -0.090 0.000 2.117 214 R HA -0.126 4.217 4.340 0.004 0.000 0.243 214 R C 2.097 178.365 176.300 -0.052 0.000 1.143 214 R CA 1.685 57.742 56.100 -0.071 0.000 0.968 214 R CB -1.239 29.018 30.300 -0.072 0.000 0.863 214 R HN 0.496 nan 8.270 nan 0.000 0.444 215 G N -1.423 107.346 108.800 -0.050 0.000 2.511 215 G HA2 -0.075 3.887 3.960 0.004 0.000 0.217 215 G HA3 -0.075 3.887 3.960 0.004 0.000 0.217 215 G C 1.189 176.070 174.900 -0.032 0.000 1.133 215 G CA 0.645 45.724 45.100 -0.036 0.000 0.792 215 G HN 0.255 nan 8.290 nan 0.000 0.539 216 V N 0.087 119.980 119.914 -0.035 0.000 2.575 216 V HA 0.096 4.218 4.120 0.004 0.000 0.242 216 V C 1.404 177.482 176.094 -0.027 0.000 1.045 216 V CA 1.166 63.451 62.300 -0.025 0.000 1.065 216 V CB 0.502 32.319 31.823 -0.011 0.000 0.717 216 V HN 0.294 nan 8.190 nan 0.000 0.467 217 V N -1.736 118.154 119.914 -0.039 0.000 3.234 217 V HA 0.697 4.820 4.120 0.004 0.000 0.317 217 V C 0.704 176.775 176.094 -0.038 0.000 1.147 217 V CA 0.332 62.608 62.300 -0.040 0.000 1.037 217 V CB 1.616 33.405 31.823 -0.058 0.000 1.148 217 V HN 0.237 nan 8.190 nan 0.000 0.455 218 S N -1.254 114.425 115.700 -0.034 0.000 2.632 218 S HA 0.208 4.681 4.470 0.004 0.000 0.237 218 S C 0.798 175.387 174.600 -0.019 0.000 1.037 218 S CA 0.250 58.436 58.200 -0.024 0.000 1.009 218 S CB -0.723 62.465 63.200 -0.020 0.000 0.974 218 S HN 1.420 nan 8.310 nan 0.000 0.544 219 C N 1.216 120.499 119.300 -0.029 0.000 2.590 219 C HA 0.676 5.138 4.460 0.004 0.000 0.354 219 C C 0.368 175.347 174.990 -0.018 0.000 1.622 219 C CA -0.981 58.023 59.018 -0.022 0.000 2.050 219 C CB -0.345 27.373 27.740 -0.036 0.000 1.960 219 C HN 0.303 nan 8.230 nan 0.000 0.550 220 D N 0.043 120.438 120.400 -0.008 0.000 2.360 220 D HA 0.513 5.155 4.640 0.004 0.000 0.242 220 D C -0.431 175.843 176.300 -0.044 0.000 1.184 220 D CA 0.312 54.323 54.000 0.018 0.000 0.930 220 D CB 0.524 41.352 40.800 0.046 0.000 1.161 220 D HN 0.536 nan 8.370 nan 0.000 0.447 221 I N 0.792 121.360 120.570 -0.002 0.000 2.499 221 I HA 0.184 4.356 4.170 0.004 0.000 0.288 221 I C -0.064 176.049 176.117 -0.006 0.000 1.048 221 I CA -0.626 60.639 61.300 -0.058 0.000 1.062 221 I CB 2.116 40.078 38.000 -0.064 0.000 1.238 221 I HN 0.204 nan 8.210 nan 0.000 0.426 222 E N 5.565 125.721 120.200 -0.074 0.000 2.195 222 E HA 0.611 4.963 4.350 0.004 0.000 0.271 222 E C -1.662 174.906 176.600 -0.053 0.000 0.923 222 E CA -0.459 55.919 56.400 -0.036 0.000 0.790 222 E CB 1.935 31.570 29.700 -0.109 0.000 1.155 222 E HN 0.633 nan 8.360 nan 0.000 0.402 223 C N 2.676 121.948 119.300 -0.048 0.000 2.563 223 C HA 0.504 4.967 4.460 0.004 0.000 0.314 223 C C -0.956 173.836 174.990 -0.330 0.000 1.199 223 C CA -0.561 58.311 59.018 -0.243 0.000 1.564 223 C CB 0.821 28.439 27.740 -0.204 0.000 2.173 223 C HN 0.870 nan 8.230 nan 0.000 0.485 224 H N 1.248 119.903 119.070 -0.693 0.000 2.924 224 H HA 0.648 5.207 4.556 0.004 0.000 0.333 224 H C -1.707 173.298 175.328 -0.537 0.000 0.979 224 H CA -0.266 55.521 56.048 -0.435 0.000 1.326 224 H CB 0.435 30.094 29.762 -0.171 0.000 1.600 224 H HN 0.501 nan 8.280 nan 0.000 0.520 225 F N 3.943 123.774 119.950 -0.198 0.000 2.477 225 F HA 0.297 4.826 4.527 0.003 0.000 0.335 225 F C 0.298 175.955 175.800 -0.240 0.000 1.130 225 F CA -0.731 57.197 58.000 -0.119 0.000 0.948 225 F CB 1.116 40.059 39.000 -0.095 0.000 1.154 225 F HN 0.538 nan 8.300 nan 0.000 0.439 226 H N 1.373 120.493 119.070 0.083 0.000 2.551 226 H HA 0.114 4.672 4.556 0.003 0.000 0.358 226 H C 0.060 175.406 175.328 0.030 0.000 1.151 226 H CA 0.259 56.327 56.048 0.033 0.000 1.374 226 H CB 1.439 31.238 29.762 0.063 0.000 1.473 226 H HN 0.505 nan 8.280 nan 0.000 0.574 227 N N 1.035 119.793 118.700 0.098 0.000 2.275 227 N HA -0.004 4.739 4.740 0.004 0.000 0.236 227 N C 0.180 175.722 175.510 0.054 0.000 1.154 227 N CA -0.099 52.977 53.050 0.042 0.000 0.866 227 N CB 0.158 38.647 38.487 0.002 0.000 1.093 227 N HN 0.512 nan 8.380 nan 0.000 0.515 228 D N -1.372 119.079 120.400 0.084 0.000 2.203 228 D HA -0.160 4.482 4.640 0.004 0.000 0.199 228 D C 1.020 177.338 176.300 0.031 0.000 0.997 228 D CA 1.685 55.720 54.000 0.059 0.000 0.863 228 D CB 0.146 40.980 40.800 0.057 0.000 0.928 228 D HN 0.425 nan 8.370 nan 0.000 0.458 229 T N -4.488 110.076 114.554 0.017 0.000 3.252 229 T HA 0.484 4.837 4.350 0.004 0.000 0.286 229 T C 1.369 176.061 174.700 -0.014 0.000 1.013 229 T CA 0.001 62.101 62.100 -0.000 0.000 0.914 229 T CB 0.688 69.552 68.868 -0.007 0.000 1.131 229 T HN 0.189 nan 8.240 nan 0.000 0.529 230 G N 2.130 110.923 108.800 -0.012 0.000 2.159 230 G HA2 -0.258 3.704 3.960 0.004 0.000 0.256 230 G HA3 -0.258 3.704 3.960 0.004 0.000 0.256 230 G C 0.773 175.643 174.900 -0.051 0.000 0.977 230 G CA 0.416 45.502 45.100 -0.022 0.000 0.652 230 G HN 0.481 nan 8.290 nan 0.000 0.531 231 M N -0.118 119.440 119.600 -0.070 0.000 2.371 231 M HA 0.405 4.888 4.480 0.004 0.000 0.246 231 M C 2.524 178.719 176.300 -0.174 0.000 1.103 231 M CA 0.899 56.123 55.300 -0.126 0.000 1.010 231 M CB -0.299 32.209 32.600 -0.152 0.000 1.457 231 M HN 0.464 nan 8.290 nan 0.000 0.486 232 A N 1.643 124.394 122.820 -0.115 0.000 1.908 232 A HA -0.150 4.172 4.320 0.004 0.000 0.218 232 A C 2.134 179.640 177.584 -0.130 0.000 1.181 232 A CA 1.644 53.623 52.037 -0.097 0.000 0.627 232 A CB -0.700 18.276 19.000 -0.041 0.000 0.818 232 A HN 0.465 nan 8.150 nan 0.000 0.445 233 I N -0.433 120.054 120.570 -0.138 0.000 2.286 233 I HA -0.153 4.020 4.170 0.004 0.000 0.245 233 I C 2.890 178.928 176.117 -0.131 0.000 1.104 233 I CA 0.946 62.161 61.300 -0.143 0.000 1.397 233 I CB -0.438 37.431 38.000 -0.218 0.000 1.072 233 I HN 0.286 nan 8.210 nan 0.000 0.417 234 A N 1.324 124.051 122.820 -0.155 0.000 1.940 234 A HA -0.208 4.115 4.320 0.004 0.000 0.219 234 A C 2.077 179.554 177.584 -0.178 0.000 1.176 234 A CA 1.998 53.956 52.037 -0.131 0.000 0.631 234 A CB -0.677 18.242 19.000 -0.134 0.000 0.814 234 A HN 0.422 nan 8.150 nan 0.000 0.446 235 N N 0.462 118.921 118.700 -0.402 0.000 2.142 235 N HA -0.054 4.688 4.740 0.004 0.000 0.186 235 N C 1.892 177.013 175.510 -0.648 0.000 1.023 235 N CA 1.504 54.088 53.050 -0.777 0.000 0.852 235 N CB -0.668 36.873 38.487 -1.578 0.000 0.998 235 N HN 0.455 nan 8.380 nan 0.000 0.424 236 A N 0.415 123.025 122.820 -0.349 0.000 1.908 236 A HA -0.210 4.112 4.320 0.004 0.000 0.218 236 A C 2.178 179.751 177.584 -0.019 0.000 1.181 236 A CA 1.227 53.291 52.037 0.045 0.000 0.627 236 A CB -1.054 17.997 19.000 0.086 0.000 0.818 236 A HN 0.379 nan 8.150 nan 0.000 0.445 237 Y N 0.146 120.363 120.300 -0.139 0.000 2.114 237 Y HA -0.296 4.257 4.550 0.004 0.000 0.284 237 Y C 2.704 178.567 175.900 -0.061 0.000 1.143 237 Y CA 1.775 59.804 58.100 -0.118 0.000 1.135 237 Y CB -0.737 37.657 38.460 -0.110 0.000 0.980 237 Y HN 0.393 nan 8.280 nan 0.000 0.499 238 C N 0.056 119.378 119.300 0.037 0.000 2.422 238 C HA -0.098 4.365 4.460 0.004 0.000 0.279 238 C C 3.011 178.056 174.990 0.092 0.000 1.305 238 C CA 0.852 59.913 59.018 0.072 0.000 1.757 238 C CB -1.813 25.992 27.740 0.108 0.000 1.962 238 C HN 0.724 nan 8.230 nan 0.000 0.499 239 A N 0.839 123.690 122.820 0.051 0.000 1.865 239 A HA -0.150 4.172 4.320 0.004 0.000 0.217 239 A C 2.105 179.694 177.584 0.008 0.000 1.191 239 A CA 1.627 53.731 52.037 0.113 0.000 0.623 239 A CB -0.718 18.460 19.000 0.297 0.000 0.826 239 A HN 0.600 nan 8.150 nan 0.000 0.444 240 L N -0.699 120.461 121.223 -0.105 0.000 2.042 240 L HA -0.249 4.093 4.340 0.004 0.000 0.210 240 L C 2.587 179.357 176.870 -0.167 0.000 1.076 240 L CA 1.819 56.541 54.840 -0.197 0.000 0.749 240 L CB -0.669 41.143 42.059 -0.412 0.000 0.893 240 L HN 0.496 nan 8.230 nan 0.000 0.432 241 E N -0.096 119.993 120.200 -0.184 0.000 2.153 241 E HA -0.172 4.180 4.350 0.004 0.000 0.194 241 E C 2.036 178.701 176.600 0.109 0.000 0.988 241 E CA 1.039 57.411 56.400 -0.047 0.000 0.811 241 E CB -0.081 29.628 29.700 0.015 0.000 0.746 241 E HN 0.510 nan 8.360 nan 0.000 0.466 242 A N -0.259 122.593 122.820 0.054 0.000 2.275 242 A HA 0.309 4.631 4.320 0.004 0.000 0.212 242 A C 1.603 179.123 177.584 -0.107 0.000 1.201 242 A CA 0.832 52.774 52.037 -0.159 0.000 0.843 242 A CB 0.278 19.011 19.000 -0.445 0.000 0.873 242 A HN 0.332 nan 8.150 nan 0.000 0.492 243 G N -2.204 106.571 108.800 -0.042 0.000 2.227 243 G HA2 0.214 4.176 3.960 0.004 0.000 0.168 243 G HA3 0.214 4.176 3.960 0.004 0.000 0.168 243 G C 0.441 175.344 174.900 0.005 0.000 1.006 243 G CA -0.028 45.061 45.100 -0.018 0.000 0.684 243 G HN 1.392 nan 8.290 nan 0.000 0.489 244 A N 0.615 123.441 122.820 0.010 0.000 2.520 244 A HA 0.575 4.897 4.320 0.004 0.000 0.235 244 A C 1.566 179.203 177.584 0.088 0.000 1.065 244 A CA 1.847 53.913 52.037 0.048 0.000 0.764 244 A CB 0.277 19.317 19.000 0.067 0.000 1.002 244 A HN 1.428 nan 8.150 nan 0.000 0.502 245 T N -1.236 113.418 114.554 0.166 0.000 2.969 245 T HA 0.304 4.656 4.350 0.004 0.000 0.250 245 T C 0.208 174.998 174.700 0.150 0.000 1.021 245 T CA 0.587 62.804 62.100 0.196 0.000 1.003 245 T CB -0.111 68.919 68.868 0.270 0.000 1.040 245 T HN 0.704 nan 8.240 nan 0.000 0.492 246 H N 0.299 119.443 119.070 0.123 0.000 2.771 246 H HA 0.666 5.224 4.556 0.004 0.000 0.361 246 H C -1.143 174.251 175.328 0.111 0.000 1.108 246 H CA -1.102 55.024 56.048 0.130 0.000 1.201 246 H CB 1.383 31.139 29.762 -0.010 0.000 1.681 246 H HN 0.092 nan 8.280 nan 0.000 0.534 247 I N 2.166 122.898 120.570 0.270 0.000 2.465 247 I HA 0.194 4.366 4.170 0.004 0.000 0.291 247 I C -0.345 175.867 176.117 0.160 0.000 1.014 247 I CA -0.832 60.576 61.300 0.180 0.000 1.093 247 I CB 1.691 39.784 38.000 0.156 0.000 1.267 247 I HN 0.587 nan 8.210 nan 0.000 0.431 248 D N 4.307 124.764 120.400 0.095 0.000 2.351 248 D HA 0.461 5.103 4.640 0.004 0.000 0.251 248 D C 0.507 176.822 176.300 0.024 0.000 1.137 248 D CA 0.444 54.491 54.000 0.079 0.000 0.879 248 D CB 1.165 42.035 40.800 0.117 0.000 1.181 248 D HN 0.679 nan 8.370 nan 0.000 0.448 249 T N -1.617 112.957 114.554 0.033 0.000 2.831 249 T HA 0.779 5.131 4.350 0.004 0.000 0.287 249 T C -0.499 174.184 174.700 -0.027 0.000 1.070 249 T CA -0.942 61.151 62.100 -0.011 0.000 1.010 249 T CB 1.866 70.742 68.868 0.015 0.000 1.264 249 T HN 0.127 nan 8.240 nan 0.000 0.532 250 S N -0.559 115.107 115.700 -0.057 0.000 2.533 250 S HA 0.548 5.020 4.470 0.004 0.000 0.271 250 S C -0.925 173.622 174.600 -0.088 0.000 1.143 250 S CA -0.878 57.284 58.200 -0.063 0.000 0.891 250 S CB 0.657 63.813 63.200 -0.073 0.000 1.105 250 S HN 0.742 nan 8.310 nan 0.000 0.468 251 I N 4.667 125.177 120.570 -0.100 0.000 2.662 251 I HA 0.121 4.293 4.170 0.004 0.000 0.285 251 I C 0.773 176.810 176.117 -0.133 0.000 1.161 251 I CA 0.525 61.748 61.300 -0.129 0.000 1.415 251 I CB 0.102 38.016 38.000 -0.143 0.000 1.385 251 I HN 0.840 nan 8.210 nan 0.000 0.552 252 L N 5.877 127.026 121.223 -0.123 0.000 4.884 252 L HA -0.319 4.023 4.340 0.004 0.000 0.430 252 L C 1.313 178.106 176.870 -0.127 0.000 1.087 252 L CA 0.622 55.388 54.840 -0.123 0.000 1.033 252 L CB -2.107 39.856 42.059 -0.159 0.000 2.030 252 L HN 1.092 nan 8.230 nan 0.000 0.762 253 G N 0.175 108.905 108.800 -0.118 0.000 2.179 253 G HA2 -0.335 3.628 3.960 0.004 0.000 0.260 253 G HA3 -0.335 3.628 3.960 0.004 0.000 0.260 253 G C 0.360 175.186 174.900 -0.124 0.000 0.977 253 G CA 0.358 45.392 45.100 -0.110 0.000 0.641 253 G HN 0.866 nan 8.290 nan 0.000 0.533 254 I N -0.773 119.681 120.570 -0.194 0.000 2.752 254 I HA 0.534 4.706 4.170 0.004 0.000 0.289 254 I C 0.867 176.972 176.117 -0.019 0.000 1.197 254 I CA 0.680 61.824 61.300 -0.259 0.000 1.432 254 I CB 0.614 38.230 38.000 -0.639 0.000 1.359 254 I HN 0.691 nan 8.210 nan 0.000 0.571 255 G N 4.168 113.061 108.800 0.156 0.000 2.435 255 G HA2 0.306 4.268 3.960 0.004 0.000 0.296 255 G HA3 0.306 4.268 3.960 0.004 0.000 0.296 255 G C -1.415 173.637 174.900 0.254 0.000 1.240 255 G CA -0.741 44.466 45.100 0.179 0.000 0.872 255 G HN 0.867 nan 8.290 nan 0.000 0.480 256 E N 0.740 121.099 120.200 0.265 0.000 2.413 256 E HA 0.462 4.814 4.350 0.004 0.000 0.263 256 E C 1.230 177.952 176.600 0.204 0.000 1.015 256 E CA 0.448 56.967 56.400 0.199 0.000 0.916 256 E CB 0.262 30.064 29.700 0.169 0.000 0.947 256 E HN 0.709 nan 8.360 nan 0.000 0.440 257 R N 2.059 122.624 120.500 0.107 0.000 3.750 257 R HA -0.326 4.016 4.340 0.004 0.000 0.495 257 R C 0.894 177.284 176.300 0.150 0.000 0.241 257 R CA 1.681 57.838 56.100 0.095 0.000 1.551 257 R CB -1.579 28.766 30.300 0.075 0.000 0.956 257 R HN 0.874 nan 8.270 nan 0.000 0.584 258 N N 2.391 121.175 118.700 0.139 0.000 2.449 258 N HA 0.101 4.843 4.740 0.004 0.000 0.191 258 N C 0.823 176.405 175.510 0.121 0.000 1.161 258 N CA 1.291 54.422 53.050 0.134 0.000 0.863 258 N CB 0.579 39.119 38.487 0.087 0.000 0.980 258 N HN 0.881 nan 8.380 nan 0.000 0.458 259 G N 0.334 109.228 108.800 0.157 0.000 2.545 259 G HA2 -0.142 3.820 3.960 0.004 0.000 0.216 259 G HA3 -0.142 3.820 3.960 0.004 0.000 0.216 259 G C -0.438 174.379 174.900 -0.140 0.000 1.314 259 G CA -0.106 45.023 45.100 0.048 0.000 0.906 259 G HN 0.696 nan 8.290 nan 0.000 0.563 260 I N -3.962 116.465 120.570 -0.239 0.000 3.580 260 I HA 0.808 4.980 4.170 0.004 0.000 0.296 260 I C 0.522 176.529 176.117 -0.182 0.000 1.146 260 I CA -0.627 60.465 61.300 -0.348 0.000 1.051 260 I CB 1.160 38.811 38.000 -0.582 0.000 1.364 260 I HN 0.622 nan 8.210 nan 0.000 0.482 261 T N 3.341 117.801 114.554 -0.155 0.000 2.778 261 T HA 0.166 4.519 4.350 0.004 0.000 0.282 261 T C -2.410 172.235 174.700 -0.093 0.000 0.983 261 T CA -0.050 61.998 62.100 -0.087 0.000 1.193 261 T CB -0.570 68.285 68.868 -0.021 0.000 0.938 261 T HN 0.369 nan 8.240 nan 0.000 0.523 262 P HA 0.180 nan 4.420 nan 0.000 0.280 262 P C 0.903 178.152 177.300 -0.084 0.000 1.244 262 P CA -0.687 62.359 63.100 -0.089 0.000 0.784 262 P CB 0.699 32.358 31.700 -0.070 0.000 0.913 263 L N 4.680 125.858 121.223 -0.075 0.000 1.971 263 L HA -0.154 4.188 4.340 0.004 0.000 0.215 263 L C 2.227 179.062 176.870 -0.057 0.000 1.072 263 L CA 2.858 57.661 54.840 -0.063 0.000 0.758 263 L CB -1.685 40.309 42.059 -0.108 0.000 0.889 263 L HN 0.518 nan 8.230 nan 0.000 0.433 264 G N -1.461 107.298 108.800 -0.069 0.000 2.418 264 G HA2 -0.230 3.732 3.960 0.004 0.000 0.217 264 G HA3 -0.230 3.732 3.960 0.004 0.000 0.217 264 G C 1.582 176.443 174.900 -0.065 0.000 1.158 264 G CA 0.955 46.034 45.100 -0.035 0.000 0.771 264 G HN 0.710 nan 8.290 nan 0.000 0.545 265 A N 0.481 123.210 122.820 -0.150 0.000 1.877 265 A HA 0.051 4.373 4.320 0.004 0.000 0.216 265 A C 2.368 179.796 177.584 -0.260 0.000 1.186 265 A CA 1.694 53.483 52.037 -0.414 0.000 0.620 265 A CB -0.521 18.013 19.000 -0.777 0.000 0.822 265 A HN 0.446 nan 8.150 nan 0.000 0.443 266 L N -0.157 120.982 121.223 -0.141 0.000 2.012 266 L HA -0.153 4.189 4.340 0.004 0.000 0.210 266 L C 2.321 179.223 176.870 0.053 0.000 1.073 266 L CA 1.801 56.618 54.840 -0.037 0.000 0.748 266 L CB -0.446 41.621 42.059 0.013 0.000 0.891 266 L HN 0.416 nan 8.230 nan 0.000 0.431 267 L N -0.856 120.402 121.223 0.058 0.000 2.083 267 L HA -0.195 4.148 4.340 0.004 0.000 0.209 267 L C 2.676 179.679 176.870 0.222 0.000 1.083 267 L CA 1.098 56.017 54.840 0.132 0.000 0.752 267 L CB -0.924 41.192 42.059 0.096 0.000 0.899 267 L HN 0.406 nan 8.230 nan 0.000 0.433 268 A N 0.159 123.053 122.820 0.123 0.000 1.883 268 A HA -0.276 4.046 4.320 0.004 0.000 0.217 268 A C 2.349 180.044 177.584 0.185 0.000 1.186 268 A CA 1.964 54.075 52.037 0.124 0.000 0.624 268 A CB -0.499 18.468 19.000 -0.055 0.000 0.822 268 A HN 0.271 nan 8.150 nan 0.000 0.444 269 R N -0.731 119.813 120.500 0.074 0.000 2.083 269 R HA -0.080 4.262 4.340 0.004 0.000 0.237 269 R C 1.990 178.405 176.300 0.192 0.000 1.137 269 R CA 2.144 58.278 56.100 0.056 0.000 0.951 269 R CB -0.528 29.751 30.300 -0.036 0.000 0.851 269 R HN 0.446 nan 8.270 nan 0.000 0.434 270 M N -0.800 118.966 119.600 0.276 0.000 2.254 270 M HA -0.072 4.411 4.480 0.004 0.000 0.265 270 M C 1.981 178.514 176.300 0.388 0.000 1.066 270 M CA 1.123 56.649 55.300 0.376 0.000 1.123 270 M CB -1.161 31.733 32.600 0.490 0.000 1.388 270 M HN 0.201 nan 8.290 nan 0.000 0.425 271 Y N 1.304 121.752 120.300 0.247 0.000 2.114 271 Y HA -0.236 4.317 4.550 0.004 0.000 0.282 271 Y C 2.202 178.222 175.900 0.200 0.000 1.165 271 Y CA 1.878 60.114 58.100 0.227 0.000 1.148 271 Y CB -0.360 38.267 38.460 0.279 0.000 0.972 271 Y HN -0.053 nan 8.280 nan 0.000 0.504 272 V N -0.211 119.893 119.914 0.317 0.000 2.407 272 V HA -0.324 3.798 4.120 0.004 0.000 0.248 272 V C 2.268 178.409 176.094 0.078 0.000 1.055 272 V CA 2.394 64.787 62.300 0.155 0.000 1.049 272 V CB -1.101 30.838 31.823 0.194 0.000 0.662 272 V HN 0.523 nan 8.190 nan 0.000 0.455 273 T N -1.111 113.529 114.554 0.142 0.000 2.821 273 T HA -0.109 4.243 4.350 0.004 0.000 0.267 273 T C 0.894 175.661 174.700 0.111 0.000 1.046 273 T CA 1.676 63.868 62.100 0.154 0.000 1.139 273 T CB -0.105 68.927 68.868 0.273 0.000 0.871 273 T HN 0.475 nan 8.240 nan 0.000 0.454 274 D N -0.334 120.139 120.400 0.122 0.000 2.351 274 D HA 0.225 4.867 4.640 0.004 0.000 0.235 274 D C 0.710 177.049 176.300 0.065 0.000 1.331 274 D CA -0.338 53.722 54.000 0.101 0.000 0.959 274 D CB 0.481 41.377 40.800 0.160 0.000 1.432 274 D HN -0.055 nan 8.370 nan 0.000 0.544 275 R N 1.139 121.558 120.500 -0.135 0.000 2.096 275 R HA -0.191 4.151 4.340 0.004 0.000 0.240 275 R C 1.370 177.642 176.300 -0.047 0.000 1.139 275 R CA 1.451 57.363 56.100 -0.313 0.000 0.952 275 R CB 0.159 30.176 30.300 -0.472 0.000 0.854 275 R HN 0.338 nan 8.270 nan 0.000 0.436 276 E N -0.008 120.226 120.200 0.057 0.000 2.051 276 E HA -0.214 4.138 4.350 0.004 0.000 0.192 276 E C 1.720 178.496 176.600 0.294 0.000 0.991 276 E CA 1.223 57.742 56.400 0.200 0.000 0.799 276 E CB -0.295 29.506 29.700 0.168 0.000 0.748 276 E HN 0.304 nan 8.360 nan 0.000 0.449 277 Y N 0.546 120.905 120.300 0.098 0.000 2.097 277 Y HA -0.221 4.332 4.550 0.004 0.000 0.282 277 Y C 1.827 177.788 175.900 0.102 0.000 1.152 277 Y CA 1.644 59.793 58.100 0.082 0.000 1.136 277 Y CB -0.254 38.247 38.460 0.067 0.000 0.975 277 Y HN 0.083 nan 8.280 nan 0.000 0.498 278 I N 0.177 120.754 120.570 0.011 0.000 2.353 278 I HA -0.211 3.961 4.170 0.004 0.000 0.248 278 I C 2.483 178.603 176.117 0.005 0.000 1.119 278 I CA 1.941 63.244 61.300 0.004 0.000 1.417 278 I CB -1.853 36.294 38.000 0.245 0.000 1.078 278 I HN 0.445 nan 8.210 nan 0.000 0.421 279 T N -2.272 112.270 114.554 -0.021 0.000 2.867 279 T HA -0.172 4.180 4.350 0.004 0.000 0.268 279 T C 1.777 176.295 174.700 -0.302 0.000 1.057 279 T CA 1.294 63.295 62.100 -0.164 0.000 1.136 279 T CB -0.613 68.119 68.868 -0.227 0.000 0.874 279 T HN 0.360 nan 8.240 nan 0.000 0.466 280 H N 0.468 119.459 119.070 -0.131 0.000 2.448 280 H HA 0.320 4.878 4.556 0.004 0.000 0.292 280 H C 2.382 177.548 175.328 -0.270 0.000 1.035 280 H CA 1.104 57.054 56.048 -0.163 0.000 1.349 280 H CB 0.112 29.806 29.762 -0.115 0.000 1.425 280 H HN 0.340 nan 8.280 nan 0.000 0.539 281 K N -0.171 120.039 120.400 -0.317 0.000 2.116 281 K HA -0.031 4.291 4.320 0.004 0.000 0.203 281 K C -0.513 175.617 176.600 -0.784 0.000 1.052 281 K CA 0.768 56.677 56.287 -0.629 0.000 0.952 281 K CB 0.330 32.226 32.500 -1.008 0.000 0.729 281 K HN 0.149 nan 8.250 nan 0.000 0.446 282 Y N 0.657 120.724 120.300 -0.387 0.000 2.468 282 Y HA 0.302 4.855 4.550 0.004 0.000 0.342 282 Y C -0.444 175.121 175.900 -0.559 0.000 1.021 282 Y CA -1.024 56.727 58.100 -0.582 0.000 1.079 282 Y CB 1.685 39.763 38.460 -0.637 0.000 1.226 282 Y HN -0.284 nan 8.280 nan 0.000 0.460 283 K N 3.810 123.882 120.400 -0.546 0.000 2.187 283 K HA 0.207 4.529 4.320 0.004 0.000 0.242 283 K C 0.588 177.066 176.600 -0.203 0.000 1.179 283 K CA 0.052 56.160 56.287 -0.298 0.000 1.097 283 K CB -0.030 32.377 32.500 -0.155 0.000 1.634 283 K HN 0.732 nan 8.250 nan 0.000 0.335 284 L N 1.204 122.343 121.223 -0.140 0.000 2.129 284 L HA -0.287 4.056 4.340 0.004 0.000 0.212 284 L C 1.905 178.896 176.870 0.202 0.000 1.087 284 L CA 1.253 56.136 54.840 0.072 0.000 0.757 284 L CB -0.603 41.370 42.059 -0.144 0.000 0.896 284 L HN 0.599 nan 8.230 nan 0.000 0.434 285 N N -0.987 117.770 118.700 0.094 0.000 2.550 285 N HA -0.183 4.559 4.740 0.004 0.000 0.186 285 N C 1.507 177.118 175.510 0.169 0.000 1.110 285 N CA 0.791 53.917 53.050 0.126 0.000 0.912 285 N CB -0.243 38.280 38.487 0.060 0.000 0.968 285 N HN 0.308 nan 8.380 nan 0.000 0.448 286 Q N -0.339 119.605 119.800 0.241 0.000 2.360 286 Q HA 0.168 4.511 4.340 0.004 0.000 0.202 286 Q C 1.446 177.589 176.000 0.238 0.000 0.915 286 Q CA -0.151 55.806 55.803 0.256 0.000 0.943 286 Q CB -0.008 28.917 28.738 0.312 0.000 1.064 286 Q HN 0.356 nan 8.270 nan 0.000 0.511 287 L N 1.019 122.413 121.223 0.285 0.000 2.017 287 L HA -0.142 4.200 4.340 0.004 0.000 0.208 287 L C 2.440 179.325 176.870 0.025 0.000 1.073 287 L CA 1.860 56.765 54.840 0.109 0.000 0.745 287 L CB -0.382 41.804 42.059 0.212 0.000 0.894 287 L HN 0.081 nan 8.230 nan 0.000 0.432 288 R N -0.618 119.925 120.500 0.072 0.000 2.094 288 R HA -0.191 4.152 4.340 0.004 0.000 0.239 288 R C 2.117 178.441 176.300 0.041 0.000 1.137 288 R CA 1.850 57.977 56.100 0.046 0.000 0.943 288 R CB -0.240 30.101 30.300 0.068 0.000 0.850 288 R HN 0.441 nan 8.270 nan 0.000 0.433 289 E N 0.594 120.836 120.200 0.070 0.000 2.110 289 E HA -0.209 4.144 4.350 0.004 0.000 0.193 289 E C 1.994 178.604 176.600 0.017 0.000 0.988 289 E CA 0.844 57.289 56.400 0.076 0.000 0.804 289 E CB -0.267 29.488 29.700 0.091 0.000 0.745 289 E HN 0.264 nan 8.360 nan 0.000 0.458 290 L N 1.618 122.822 121.223 -0.031 0.000 2.056 290 L HA -0.146 4.196 4.340 0.004 0.000 0.207 290 L C 1.987 178.792 176.870 -0.107 0.000 1.078 290 L CA 1.752 56.526 54.840 -0.110 0.000 0.749 290 L CB -0.254 41.649 42.059 -0.259 0.000 0.901 290 L HN 0.024 nan 8.230 nan 0.000 0.433 291 E N -0.797 119.347 120.200 -0.093 0.000 2.072 291 E HA -0.180 4.172 4.350 0.004 0.000 0.191 291 E C 1.825 178.401 176.600 -0.041 0.000 0.985 291 E CA 1.077 57.429 56.400 -0.079 0.000 0.801 291 E CB -0.161 29.493 29.700 -0.077 0.000 0.750 291 E HN 0.507 nan 8.360 nan 0.000 0.452 292 N N 1.045 119.737 118.700 -0.013 0.000 2.223 292 N HA -0.157 4.586 4.740 0.004 0.000 0.185 292 N C 1.843 177.366 175.510 0.021 0.000 1.016 292 N CA 0.641 53.698 53.050 0.012 0.000 0.863 292 N CB -0.260 38.248 38.487 0.035 0.000 0.983 292 N HN 0.110 nan 8.380 nan 0.000 0.429 293 L N 0.561 121.790 121.223 0.010 0.000 2.046 293 L HA -0.046 4.296 4.340 0.004 0.000 0.208 293 L C 1.919 178.799 176.870 0.016 0.000 1.077 293 L CA 1.253 56.099 54.840 0.010 0.000 0.747 293 L CB -0.400 41.648 42.059 -0.018 0.000 0.896 293 L HN -0.105 nan 8.230 nan 0.000 0.432 294 V N -0.095 119.815 119.914 -0.007 0.000 2.379 294 V HA -0.180 3.943 4.120 0.004 0.000 0.245 294 V C 2.795 178.927 176.094 0.064 0.000 1.044 294 V CA 1.368 63.687 62.300 0.031 0.000 1.036 294 V CB -1.117 30.692 31.823 -0.025 0.000 0.664 294 V HN 0.585 nan 8.190 nan 0.000 0.453 295 A N -0.082 122.749 122.820 0.017 0.000 1.917 295 A HA -0.309 4.013 4.320 0.004 0.000 0.219 295 A C 2.003 179.625 177.584 0.064 0.000 1.182 295 A CA 2.296 54.347 52.037 0.023 0.000 0.633 295 A CB -0.673 18.330 19.000 0.005 0.000 0.819 295 A HN 0.534 nan 8.150 nan 0.000 0.448 296 D N -0.284 120.157 120.400 0.068 0.000 2.097 296 D HA -0.038 4.605 4.640 0.004 0.000 0.195 296 D C 2.294 178.665 176.300 0.119 0.000 0.989 296 D CA 1.567 55.616 54.000 0.081 0.000 0.827 296 D CB -0.398 40.443 40.800 0.069 0.000 0.966 296 D HN 0.415 nan 8.370 nan 0.000 0.456 297 A N 0.447 123.365 122.820 0.163 0.000 1.898 297 A HA -0.114 4.208 4.320 0.004 0.000 0.216 297 A C 2.205 179.923 177.584 0.224 0.000 1.181 297 A CA 1.861 54.046 52.037 0.247 0.000 0.620 297 A CB -0.513 18.747 19.000 0.433 0.000 0.819 297 A HN 0.242 nan 8.150 nan 0.000 0.442 298 V N -2.858 117.182 119.914 0.209 0.000 3.596 298 V HA 0.244 4.366 4.120 0.004 0.000 0.289 298 V C 0.046 176.273 176.094 0.222 0.000 1.336 298 V CA 0.570 62.995 62.300 0.209 0.000 1.137 298 V CB -1.361 30.600 31.823 0.229 0.000 0.966 298 V HN 0.586 nan 8.190 nan 0.000 0.428 299 E N 0.066 120.361 120.200 0.157 0.000 2.240 299 E HA -0.167 4.185 4.350 0.004 0.000 0.194 299 E C -0.078 176.601 176.600 0.131 0.000 1.385 299 E CA 0.628 57.104 56.400 0.127 0.000 0.686 299 E CB -1.641 28.128 29.700 0.116 0.000 1.125 299 E HN 1.027 nan 8.360 nan 0.000 0.359 300 V N -2.598 117.382 119.914 0.110 0.000 3.074 300 V HA 0.545 4.667 4.120 0.004 0.000 0.314 300 V C -0.037 176.088 176.094 0.051 0.000 1.117 300 V CA -1.149 61.206 62.300 0.092 0.000 1.014 300 V CB 2.177 34.056 31.823 0.094 0.000 1.057 300 V HN 0.190 nan 8.190 nan 0.000 0.438 301 Q N 1.554 121.380 119.800 0.042 0.000 2.245 301 Q HA 0.530 4.872 4.340 0.004 0.000 0.256 301 Q C -0.718 175.282 176.000 0.000 0.000 0.942 301 Q CA -1.008 54.811 55.803 0.026 0.000 0.896 301 Q CB 2.157 30.917 28.738 0.036 0.000 1.272 301 Q HN 0.656 nan 8.270 nan 0.000 0.442 302 I N 3.847 124.407 120.570 -0.016 0.000 2.752 302 I HA 0.007 4.179 4.170 0.004 0.000 0.286 302 I C -1.961 174.120 176.117 -0.061 0.000 1.180 302 I CA -1.469 59.800 61.300 -0.051 0.000 1.404 302 I CB -0.914 37.054 38.000 -0.054 0.000 1.389 302 I HN 0.267 nan 8.210 nan 0.000 0.549 303 P HA -0.083 nan 4.420 nan 0.000 0.264 303 P C 0.928 178.093 177.300 -0.226 0.000 1.179 303 P CA 0.072 63.069 63.100 -0.171 0.000 0.763 303 P CB 0.234 31.756 31.700 -0.298 0.000 0.806 304 F N 2.003 121.885 119.950 -0.113 0.000 2.250 304 F HA -0.182 4.347 4.527 0.004 0.000 0.301 304 F C 1.130 176.827 175.800 -0.170 0.000 1.077 304 F CA 1.342 59.269 58.000 -0.122 0.000 1.348 304 F CB -1.197 37.745 39.000 -0.097 0.000 1.040 304 F HN 0.196 nan 8.300 nan 0.000 0.509 305 N N -0.190 117.869 118.700 -1.068 0.000 2.238 305 N HA 0.048 4.790 4.740 0.004 0.000 0.222 305 N C -0.590 174.482 175.510 -0.729 0.000 1.133 305 N CA -0.444 52.114 53.050 -0.820 0.000 0.854 305 N CB -1.060 36.828 38.487 -0.998 0.000 1.041 305 N HN 0.249 nan 8.380 nan 0.000 0.510 306 N N 0.870 119.216 118.700 -0.589 0.000 2.356 306 N HA -0.094 4.649 4.740 0.004 0.000 0.252 306 N C -0.808 174.370 175.510 -0.553 0.000 1.241 306 N CA 0.015 52.745 53.050 -0.533 0.000 0.861 306 N CB 0.170 38.477 38.487 -0.300 0.000 1.075 306 N HN 0.131 nan 8.380 nan 0.000 0.461 307 Y N 4.469 124.602 120.300 -0.278 0.000 2.712 307 Y HA -0.002 4.550 4.550 0.004 0.000 0.333 307 Y C 1.883 177.549 175.900 -0.391 0.000 1.225 307 Y CA 0.401 58.311 58.100 -0.315 0.000 1.499 307 Y CB -0.031 38.284 38.460 -0.242 0.000 1.288 307 Y HN 0.521 nan 8.280 nan 0.000 0.575 308 I N -0.838 119.467 120.570 -0.442 0.000 4.473 308 I HA -0.542 3.630 4.170 0.004 0.000 0.062 308 I C 1.706 177.529 176.117 -0.490 0.000 0.603 308 I CA 2.179 63.086 61.300 -0.654 0.000 0.966 308 I CB -1.349 36.287 38.000 -0.607 0.000 0.870 308 I HN 0.772 nan 8.210 nan 0.000 0.168 309 T N -0.655 113.726 114.554 -0.289 0.000 3.069 309 T HA 0.427 4.779 4.350 0.004 0.000 0.252 309 T C 0.854 175.449 174.700 -0.174 0.000 1.053 309 T CA 0.388 62.387 62.100 -0.169 0.000 0.964 309 T CB -0.163 68.649 68.868 -0.093 0.000 1.005 309 T HN 0.652 nan 8.240 nan 0.000 0.532 310 G N 1.169 109.818 108.800 -0.252 0.000 2.539 310 G HA2 0.414 4.376 3.960 0.004 0.000 0.258 310 G HA3 0.414 4.376 3.960 0.004 0.000 0.258 310 G C 0.999 175.798 174.900 -0.167 0.000 1.202 310 G CA -0.664 44.305 45.100 -0.219 0.000 0.851 310 G HN 0.039 nan 8.290 nan 0.000 0.556 311 M N 0.378 119.930 119.600 -0.081 0.000 2.108 311 M HA -0.151 4.331 4.480 0.004 0.000 0.257 311 M C 2.118 178.380 176.300 -0.063 0.000 1.071 311 M CA 1.424 56.698 55.300 -0.043 0.000 1.093 311 M CB -0.924 31.683 32.600 0.010 0.000 1.345 311 M HN 0.530 nan 8.290 nan 0.000 0.403 312 C N -0.857 118.404 119.300 -0.064 0.000 2.791 312 C HA 0.301 4.763 4.460 0.004 0.000 0.270 312 C C 2.674 177.563 174.990 -0.168 0.000 1.257 312 C CA -0.005 58.976 59.018 -0.062 0.000 1.699 312 C CB -1.328 26.440 27.740 0.046 0.000 1.904 312 C HN 0.591 nan 8.230 nan 0.000 0.603 313 A N 0.346 122.974 122.820 -0.320 0.000 1.933 313 A HA -0.023 4.299 4.320 0.004 0.000 0.218 313 A C 0.742 177.953 177.584 -0.621 0.000 1.175 313 A CA 1.329 53.044 52.037 -0.536 0.000 0.628 313 A CB -0.437 18.096 19.000 -0.778 0.000 0.814 313 A HN 0.517 nan 8.150 nan 0.000 0.444 314 F N 1.184 120.968 119.950 -0.277 0.000 2.578 314 F HA 0.330 4.859 4.527 0.003 0.000 0.314 314 F C 0.499 176.147 175.800 -0.254 0.000 1.225 314 F CA -0.357 57.349 58.000 -0.490 0.000 1.215 314 F CB 0.224 38.743 39.000 -0.802 0.000 1.448 314 F HN 0.074 nan 8.300 nan 0.000 0.548 315 T N -2.704 111.843 114.554 -0.012 0.000 2.861 315 T HA 0.525 4.877 4.350 0.004 0.000 0.287 315 T C -0.868 173.748 174.700 -0.141 0.000 1.003 315 T CA -0.748 61.318 62.100 -0.058 0.000 0.977 315 T CB 1.912 70.763 68.868 -0.029 0.000 0.996 315 T HN 0.150 nan 8.240 nan 0.000 0.448 316 H N 1.223 120.268 119.070 -0.042 0.000 2.524 316 H HA 0.559 5.118 4.556 0.004 0.000 0.353 316 H C -0.326 174.987 175.328 -0.024 0.000 1.136 316 H CA -0.854 55.142 56.048 -0.087 0.000 1.193 316 H CB 2.121 31.721 29.762 -0.269 0.000 1.558 316 H HN 0.559 nan 8.280 nan 0.000 0.515 317 K N 1.318 121.814 120.400 0.160 0.000 2.297 317 K HA 0.485 4.807 4.320 0.004 0.000 0.286 317 K C -0.572 176.119 176.600 0.152 0.000 1.053 317 K CA -0.391 55.975 56.287 0.132 0.000 0.940 317 K CB 0.527 33.099 32.500 0.120 0.000 1.019 317 K HN 0.721 nan 8.250 nan 0.000 0.475 318 A N 2.880 125.788 122.820 0.147 0.000 2.295 318 A HA 0.842 5.164 4.320 0.004 0.000 0.318 318 A C 0.278 177.911 177.584 0.081 0.000 1.134 318 A CA 0.222 52.338 52.037 0.131 0.000 0.827 318 A CB 0.627 19.713 19.000 0.143 0.000 1.136 318 A HN 0.966 nan 8.150 nan 0.000 0.493 319 G N -0.516 108.311 108.800 0.045 0.000 2.352 319 G HA2 0.039 4.001 3.960 0.004 0.000 0.324 319 G HA3 0.039 4.001 3.960 0.004 0.000 0.324 319 G C 0.709 175.581 174.900 -0.047 0.000 1.249 319 G CA 0.200 45.297 45.100 -0.005 0.000 1.053 319 G HN 1.906 nan 8.290 nan 0.000 0.492 320 I N -2.288 118.191 120.570 -0.151 0.000 2.423 320 I HA -0.060 4.112 4.170 0.004 0.000 0.254 320 I C 1.982 177.985 176.117 -0.190 0.000 1.151 320 I CA 2.468 63.638 61.300 -0.216 0.000 1.421 320 I CB -0.412 37.386 38.000 -0.337 0.000 1.079 320 I HN 0.552 nan 8.210 nan 0.000 0.431 321 H N 1.054 120.135 119.070 0.018 0.000 2.512 321 H HA 0.288 4.846 4.556 0.003 0.000 0.279 321 H C 2.444 177.787 175.328 0.025 0.000 0.999 321 H CA 0.657 56.716 56.048 0.018 0.000 1.283 321 H CB 0.130 29.902 29.762 0.016 0.000 1.421 321 H HN 0.468 nan 8.280 nan 0.000 0.554 322 A N 1.360 124.250 122.820 0.118 0.000 2.019 322 A HA -0.169 4.154 4.320 0.004 0.000 0.219 322 A C 2.356 179.976 177.584 0.061 0.000 1.164 322 A CA 1.740 53.829 52.037 0.086 0.000 0.644 322 A CB -0.782 18.263 19.000 0.075 0.000 0.805 322 A HN 0.492 nan 8.150 nan 0.000 0.449 323 K N -0.412 120.014 120.400 0.044 0.000 2.515 323 K HA 0.363 4.685 4.320 0.004 0.000 0.196 323 K C 2.003 178.628 176.600 0.041 0.000 1.038 323 K CA 1.484 57.790 56.287 0.031 0.000 0.967 323 K CB -1.217 31.289 32.500 0.011 0.000 0.780 323 K HN 0.811 nan 8.250 nan 0.000 0.483 324 A N 1.370 124.225 122.820 0.058 0.000 1.898 324 A HA 0.167 4.489 4.320 0.004 0.000 0.216 324 A C 1.391 178.997 177.584 0.037 0.000 1.181 324 A CA 1.018 53.085 52.037 0.050 0.000 0.620 324 A CB -0.447 18.589 19.000 0.061 0.000 0.819 324 A HN 0.757 nan 8.150 nan 0.000 0.442 325 I N -2.542 118.057 120.570 0.048 0.000 2.472 325 I HA 0.316 4.488 4.170 0.004 0.000 0.290 325 I C 0.811 176.977 176.117 0.080 0.000 1.016 325 I CA -0.751 60.588 61.300 0.065 0.000 1.348 325 I CB 0.721 38.778 38.000 0.096 0.000 1.417 325 I HN -0.060 nan 8.210 nan 0.000 0.521 326 L N 4.865 126.142 121.223 0.089 0.000 2.095 326 L HA 0.199 4.541 4.340 0.004 0.000 0.204 326 L C 1.563 178.468 176.870 0.059 0.000 1.080 326 L CA 1.472 56.350 54.840 0.065 0.000 0.759 326 L CB -0.780 41.311 42.059 0.054 0.000 0.914 326 L HN 0.875 nan 8.230 nan 0.000 0.439 327 A N -0.419 122.458 122.820 0.095 0.000 2.313 327 A HA 0.474 4.796 4.320 0.004 0.000 0.261 327 A C 0.617 178.178 177.584 -0.039 0.000 1.090 327 A CA 0.184 52.218 52.037 -0.004 0.000 0.807 327 A CB -0.661 18.277 19.000 -0.102 0.000 1.055 327 A HN 0.432 nan 8.150 nan 0.000 0.492 328 N N 0.183 118.820 118.700 -0.105 0.000 2.407 328 N HA 0.378 5.120 4.740 0.004 0.000 0.250 328 N C -0.438 174.963 175.510 -0.182 0.000 1.236 328 N CA -0.288 52.694 53.050 -0.113 0.000 0.879 328 N CB -0.759 37.660 38.487 -0.115 0.000 1.088 328 N HN 0.777 nan 8.380 nan 0.000 0.450 329 P HA -0.066 nan 4.420 nan 0.000 0.219 329 P C 1.919 178.840 177.300 -0.631 0.000 1.146 329 P CA 2.381 65.281 63.100 -0.332 0.000 0.808 329 P CB -0.583 30.907 31.700 -0.349 0.000 0.779 330 S N -1.333 114.117 115.700 -0.416 0.000 2.469 330 S HA -0.110 4.362 4.470 0.004 0.000 0.238 330 S C 2.038 176.477 174.600 -0.267 0.000 0.998 330 S CA 2.304 60.334 58.200 -0.283 0.000 0.957 330 S CB -1.342 61.802 63.200 -0.095 0.000 0.764 330 S HN 0.357 nan 8.310 nan 0.000 0.514 331 T N 0.528 114.839 114.554 -0.405 0.000 2.881 331 T HA -0.014 4.338 4.350 0.004 0.000 0.270 331 T C -0.224 174.162 174.700 -0.524 0.000 1.068 331 T CA 0.816 62.586 62.100 -0.550 0.000 1.131 331 T CB -0.315 67.998 68.868 -0.925 0.000 0.871 331 T HN 0.572 nan 8.240 nan 0.000 0.479 332 Y N 1.807 122.059 120.300 -0.081 0.000 2.902 332 Y HA 0.449 5.001 4.550 0.003 0.000 0.353 332 Y C 0.255 176.158 175.900 0.005 0.000 1.116 332 Y CA -1.500 56.588 58.100 -0.020 0.000 1.222 332 Y CB -0.167 38.284 38.460 -0.016 0.000 1.302 332 Y HN 0.186 nan 8.280 nan 0.000 0.590 333 E N 1.502 121.775 120.200 0.122 0.000 3.651 333 E HA 0.128 4.480 4.350 0.004 0.000 0.220 333 E C 0.659 177.431 176.600 0.288 0.000 1.222 333 E CA -0.071 56.412 56.400 0.138 0.000 1.114 333 E CB 0.549 30.225 29.700 -0.040 0.000 1.278 333 E HN 0.458 nan 8.360 nan 0.000 0.412 334 I N 0.870 121.618 120.570 0.296 0.000 2.423 334 I HA -0.175 3.997 4.170 0.004 0.000 0.254 334 I C 0.288 176.678 176.117 0.456 0.000 1.151 334 I CA 1.475 62.960 61.300 0.307 0.000 1.421 334 I CB 0.189 38.332 38.000 0.237 0.000 1.079 334 I HN 0.308 nan 8.210 nan 0.000 0.431 335 L N 1.688 123.217 121.223 0.510 0.000 2.287 335 L HA 0.322 4.664 4.340 0.004 0.000 0.287 335 L C -0.060 177.141 176.870 0.553 0.000 1.022 335 L CA -0.902 54.283 54.840 0.575 0.000 0.814 335 L CB 0.806 43.115 42.059 0.417 0.000 1.217 335 L HN -0.195 nan 8.230 nan 0.000 0.420 336 K N 4.726 125.425 120.400 0.498 0.000 2.285 336 K HA 0.221 4.543 4.320 0.004 0.000 0.286 336 K C -1.628 175.025 176.600 0.088 0.000 1.072 336 K CA -2.217 54.243 56.287 0.288 0.000 0.913 336 K CB 1.225 33.886 32.500 0.268 0.000 1.067 336 K HN 0.244 nan 8.250 nan 0.000 0.479 337 P HA -0.140 nan 4.420 nan 0.000 0.219 337 P C 0.358 177.537 177.300 -0.203 0.000 1.146 337 P CA 1.200 63.908 63.100 -0.652 0.000 0.808 337 P CB 0.531 31.691 31.700 -0.899 0.000 0.779 338 E N -0.158 119.986 120.200 -0.092 0.000 2.208 338 E HA -0.116 4.236 4.350 0.004 0.000 0.193 338 E C 1.662 178.228 176.600 -0.056 0.000 0.988 338 E CA 0.834 57.205 56.400 -0.047 0.000 0.828 338 E CB -0.770 28.918 29.700 -0.020 0.000 0.763 338 E HN 0.224 nan 8.360 nan 0.000 0.478 339 D N -0.641 119.708 120.400 -0.085 0.000 2.310 339 D HA -0.089 4.553 4.640 0.004 0.000 0.212 339 D C 0.199 176.185 176.300 -0.524 0.000 0.965 339 D CA 0.794 54.625 54.000 -0.281 0.000 0.879 339 D CB 0.094 40.718 40.800 -0.293 0.000 0.921 339 D HN 0.237 nan 8.370 nan 0.000 0.510 340 F N -1.045 118.858 119.950 -0.078 0.000 2.735 340 F HA 0.330 4.859 4.527 0.004 0.000 0.304 340 F C 1.676 177.466 175.800 -0.017 0.000 1.119 340 F CA -0.216 57.762 58.000 -0.037 0.000 1.280 340 F CB 0.873 39.870 39.000 -0.006 0.000 0.994 340 F HN -0.078 nan 8.300 nan 0.000 0.520 341 G N 0.421 109.267 108.800 0.078 0.000 2.179 341 G HA2 -0.295 3.667 3.960 0.004 0.000 0.260 341 G HA3 -0.295 3.667 3.960 0.004 0.000 0.260 341 G C 0.349 175.272 174.900 0.038 0.000 0.977 341 G CA 0.115 45.251 45.100 0.061 0.000 0.641 341 G HN 0.262 nan 8.290 nan 0.000 0.533 342 M N 0.438 120.036 119.600 -0.003 0.000 2.494 342 M HA 0.486 4.969 4.480 0.004 0.000 0.300 342 M C 1.784 178.022 176.300 -0.104 0.000 1.189 342 M CA 0.164 55.419 55.300 -0.074 0.000 0.982 342 M CB 1.476 33.979 32.600 -0.161 0.000 1.534 342 M HN 0.264 nan 8.290 nan 0.000 0.488 343 S N -0.209 115.431 115.700 -0.099 0.000 2.456 343 S HA 0.180 4.653 4.470 0.004 0.000 0.224 343 S C 0.501 175.056 174.600 -0.074 0.000 1.035 343 S CA -0.235 57.927 58.200 -0.064 0.000 0.940 343 S CB 0.161 63.342 63.200 -0.033 0.000 0.799 343 S HN 0.828 nan 8.310 nan 0.000 0.508 344 R N -1.272 119.152 120.500 -0.128 0.000 2.774 344 R HA 0.352 4.694 4.340 0.004 0.000 0.279 344 R C -1.903 174.309 176.300 -0.147 0.000 1.022 344 R CA -0.938 55.124 56.100 -0.063 0.000 0.855 344 R CB 0.087 30.420 30.300 0.055 0.000 1.279 344 R HN 0.103 nan 8.270 nan 0.000 0.485 345 Y N 0.354 120.625 120.300 -0.048 0.000 2.411 345 Y HA 0.253 4.805 4.550 0.004 0.000 0.333 345 Y C 0.574 176.463 175.900 -0.019 0.000 1.186 345 Y CA 0.030 58.085 58.100 -0.075 0.000 1.381 345 Y CB 1.334 39.695 38.460 -0.166 0.000 1.273 345 Y HN 0.213 nan 8.280 nan 0.000 0.546 346 V N 4.741 124.687 119.914 0.053 0.000 2.432 346 V HA 0.120 4.243 4.120 0.004 0.000 0.275 346 V C -0.118 175.986 176.094 0.016 0.000 1.043 346 V CA -0.767 61.576 62.300 0.071 0.000 0.925 346 V CB 0.345 32.181 31.823 0.021 0.000 0.985 346 V HN 0.676 nan 8.190 nan 0.000 0.466 347 H N 4.075 123.215 119.070 0.116 0.000 2.640 347 H HA 0.344 4.902 4.556 0.003 0.000 0.297 347 H C -0.639 174.736 175.328 0.078 0.000 1.073 347 H CA -0.376 55.750 56.048 0.129 0.000 1.305 347 H CB 1.593 31.427 29.762 0.120 0.000 1.404 347 H HN 0.366 nan 8.280 nan 0.000 0.459 348 V N 3.744 123.737 119.914 0.131 0.000 2.350 348 V HA 0.203 4.325 4.120 0.004 0.000 0.276 348 V C 1.059 177.204 176.094 0.085 0.000 1.028 348 V CA -0.095 62.255 62.300 0.084 0.000 0.860 348 V CB 1.383 33.234 31.823 0.046 0.000 0.990 348 V HN 0.998 nan 8.190 nan 0.000 0.453 349 G N 3.762 112.602 108.800 0.067 0.000 2.729 349 G HA2 0.153 4.115 3.960 0.004 0.000 0.211 349 G HA3 0.153 4.115 3.960 0.004 0.000 0.211 349 G C 0.532 175.455 174.900 0.039 0.000 1.182 349 G CA 0.694 45.827 45.100 0.055 0.000 0.851 349 G HN 0.719 nan 8.290 nan 0.000 0.607 350 S N -0.566 115.150 115.700 0.026 0.000 2.638 350 S HA 0.629 5.101 4.470 0.004 0.000 0.298 350 S C -0.355 174.249 174.600 0.007 0.000 1.111 350 S CA -0.759 57.451 58.200 0.016 0.000 1.027 350 S CB 2.459 65.665 63.200 0.010 0.000 1.064 350 S HN 0.408 nan 8.310 nan 0.000 0.525 351 R N 1.262 121.762 120.500 0.001 0.000 2.370 351 R HA 0.337 4.679 4.340 0.004 0.000 0.309 351 R C -0.558 175.732 176.300 -0.016 0.000 1.059 351 R CA -0.282 55.812 56.100 -0.011 0.000 0.981 351 R CB -0.349 29.942 30.300 -0.014 0.000 0.972 351 R HN 0.697 nan 8.270 nan 0.000 0.437 352 L N 3.748 124.954 121.223 -0.027 0.000 2.452 352 L HA 0.339 4.681 4.340 0.004 0.000 0.267 352 L C 0.420 177.269 176.870 -0.035 0.000 1.188 352 L CA -0.218 54.598 54.840 -0.039 0.000 0.821 352 L CB 1.177 43.196 42.059 -0.067 0.000 1.102 352 L HN 0.829 nan 8.230 nan 0.000 0.470 353 T N -1.399 113.138 114.554 -0.028 0.000 2.916 353 T HA 0.672 5.024 4.350 0.004 0.000 0.305 353 T C 0.219 174.921 174.700 0.003 0.000 1.119 353 T CA -0.154 61.939 62.100 -0.011 0.000 1.008 353 T CB 1.807 70.677 68.868 0.003 0.000 1.129 353 T HN 1.061 nan 8.240 nan 0.000 0.480 354 G N 2.185 110.998 108.800 0.021 0.000 2.596 354 G HA2 -0.362 3.600 3.960 0.004 0.000 0.295 354 G HA3 -0.362 3.600 3.960 0.004 0.000 0.295 354 G C 0.860 175.818 174.900 0.097 0.000 1.240 354 G CA 0.650 45.792 45.100 0.071 0.000 0.985 354 G HN 1.154 nan 8.290 nan 0.000 0.555 355 W N 2.031 123.318 121.300 -0.021 0.000 2.318 355 W HA -0.189 4.472 4.660 0.002 0.000 0.313 355 W C 2.506 179.007 176.519 -0.030 0.000 1.221 355 W CA 2.154 59.482 57.345 -0.029 0.000 1.266 355 W CB -0.445 28.999 29.460 -0.026 0.000 1.150 355 W HN 0.560 nan 8.180 nan 0.000 0.496 356 N N 1.199 119.736 118.700 -0.272 0.000 2.069 356 N HA -0.247 4.495 4.740 0.004 0.000 0.196 356 N C 1.875 177.165 175.510 -0.367 0.000 1.024 356 N CA 2.620 55.457 53.050 -0.355 0.000 0.869 356 N CB -1.186 37.222 38.487 -0.131 0.000 1.035 356 N HN 0.263 nan 8.380 nan 0.000 0.434 357 A N 1.628 124.307 122.820 -0.235 0.000 1.898 357 A HA -0.082 4.240 4.320 0.004 0.000 0.216 357 A C 2.224 179.657 177.584 -0.253 0.000 1.181 357 A CA 0.909 52.833 52.037 -0.188 0.000 0.620 357 A CB -0.348 18.590 19.000 -0.104 0.000 0.819 357 A HN 0.121 nan 8.150 nan 0.000 0.442 358 I N 0.102 120.482 120.570 -0.316 0.000 2.142 358 I HA -0.234 3.938 4.170 0.004 0.000 0.240 358 I C 2.345 178.131 176.117 -0.552 0.000 1.078 358 I CA 1.824 62.916 61.300 -0.346 0.000 1.343 358 I CB -1.432 36.449 38.000 -0.198 0.000 1.046 358 I HN 0.393 nan 8.210 nan 0.000 0.405 359 K N 0.717 120.497 120.400 -1.032 0.000 2.034 359 K HA -0.254 4.068 4.320 0.004 0.000 0.214 359 K C 2.469 178.811 176.600 -0.429 0.000 1.051 359 K CA 2.277 58.022 56.287 -0.903 0.000 0.931 359 K CB -0.098 31.755 32.500 -1.080 0.000 0.715 359 K HN 0.222 nan 8.250 nan 0.000 0.446 360 S N 0.329 115.819 115.700 -0.350 0.000 2.351 360 S HA -0.202 4.271 4.470 0.004 0.000 0.220 360 S C 2.057 176.559 174.600 -0.163 0.000 1.035 360 S CA 1.750 59.828 58.200 -0.204 0.000 1.031 360 S CB -0.292 62.812 63.200 -0.160 0.000 0.928 360 S HN 0.320 nan 8.310 nan 0.000 0.433 361 R N 1.411 121.813 120.500 -0.163 0.000 2.096 361 R HA 0.164 4.507 4.340 0.004 0.000 0.235 361 R C 2.259 178.489 176.300 -0.117 0.000 1.127 361 R CA 1.837 57.867 56.100 -0.116 0.000 0.968 361 R CB -1.268 28.973 30.300 -0.097 0.000 0.861 361 R HN 0.436 nan 8.270 nan 0.000 0.440 362 A N 0.338 123.062 122.820 -0.159 0.000 1.933 362 A HA -0.154 4.168 4.320 0.004 0.000 0.218 362 A C 2.021 179.518 177.584 -0.145 0.000 1.175 362 A CA 1.700 53.650 52.037 -0.144 0.000 0.628 362 A CB -0.458 18.440 19.000 -0.170 0.000 0.814 362 A HN 0.530 nan 8.150 nan 0.000 0.444 363 E N -0.964 119.140 120.200 -0.161 0.000 2.072 363 E HA -0.209 4.143 4.350 0.004 0.000 0.190 363 E C 2.246 178.776 176.600 -0.115 0.000 0.982 363 E CA 1.064 57.369 56.400 -0.157 0.000 0.803 363 E CB -0.131 29.487 29.700 -0.136 0.000 0.755 363 E HN 0.785 nan 8.360 nan 0.000 0.453 364 Q N 0.568 120.312 119.800 -0.092 0.000 2.135 364 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 364 Q C 1.868 177.833 176.000 -0.057 0.000 0.981 364 Q CA 1.011 56.772 55.803 -0.070 0.000 0.856 364 Q CB 0.078 28.781 28.738 -0.059 0.000 0.902 364 Q HN 0.293 nan 8.270 nan 0.000 0.425 365 L N 0.297 121.490 121.223 -0.050 0.000 2.591 365 L HA 0.038 4.380 4.340 0.004 0.000 0.228 365 L C 0.186 177.055 176.870 -0.001 0.000 1.133 365 L CA -0.083 54.748 54.840 -0.015 0.000 0.880 365 L CB 0.015 42.071 42.059 -0.005 0.000 1.033 365 L HN 0.286 nan 8.230 nan 0.000 0.450 366 N N -0.000 118.676 118.700 -0.040 0.000 2.782 366 N HA -0.154 4.588 4.740 0.004 0.000 0.251 366 N C -0.519 175.009 175.510 0.029 0.000 1.101 366 N CA 0.488 53.530 53.050 -0.013 0.000 0.764 366 N CB -1.035 37.504 38.487 0.086 0.000 1.122 366 N HN 0.054 nan 8.380 nan 0.000 0.561 367 L N 1.843 123.042 121.223 -0.039 0.000 2.369 367 L HA 0.136 4.478 4.340 0.004 0.000 0.279 367 L C 0.578 177.400 176.870 -0.080 0.000 1.108 367 L CA 0.189 55.038 54.840 0.015 0.000 0.852 367 L CB -0.098 41.954 42.059 -0.013 0.000 1.169 367 L HN 0.058 nan 8.230 nan 0.000 0.452 368 H N 4.169 123.274 119.070 0.059 0.000 2.787 368 H HA 0.393 4.951 4.556 0.004 0.000 0.275 368 H C -0.358 175.008 175.328 0.064 0.000 1.183 368 H CA -0.296 55.785 56.048 0.055 0.000 1.290 368 H CB 0.244 30.037 29.762 0.052 0.000 1.438 368 H HN 0.425 nan 8.280 nan 0.000 0.487 369 L N 2.886 124.165 121.223 0.094 0.000 2.349 369 L HA 0.221 4.564 4.340 0.004 0.000 0.275 369 L C 0.964 177.888 176.870 0.091 0.000 1.115 369 L CA -0.692 54.195 54.840 0.077 0.000 0.820 369 L CB 0.887 42.974 42.059 0.048 0.000 1.135 369 L HN 0.617 nan 8.230 nan 0.000 0.445 370 T N -2.475 112.126 114.554 0.079 0.000 2.788 370 T HA 0.026 4.378 4.350 0.004 0.000 0.287 370 T C 0.748 175.455 174.700 0.011 0.000 1.007 370 T CA -0.609 61.525 62.100 0.056 0.000 1.005 370 T CB 1.313 70.216 68.868 0.059 0.000 1.012 370 T HN 0.638 nan 8.240 nan 0.000 0.530 371 D N 0.740 121.133 120.400 -0.011 0.000 2.144 371 D HA -0.067 4.575 4.640 0.004 0.000 0.199 371 D C 2.249 178.494 176.300 -0.090 0.000 0.984 371 D CA 1.650 55.608 54.000 -0.069 0.000 0.834 371 D CB -0.601 40.165 40.800 -0.056 0.000 0.955 371 D HN 0.707 nan 8.370 nan 0.000 0.465 372 A N 0.123 122.919 122.820 -0.040 0.000 1.877 372 A HA -0.238 4.084 4.320 0.004 0.000 0.216 372 A C 2.204 179.773 177.584 -0.025 0.000 1.186 372 A CA 1.824 53.843 52.037 -0.029 0.000 0.620 372 A CB -0.749 18.253 19.000 0.004 0.000 0.822 372 A HN 0.354 nan 8.150 nan 0.000 0.443 373 Q N -0.684 119.120 119.800 0.007 0.000 2.084 373 Q HA -0.086 4.257 4.340 0.004 0.000 0.202 373 Q C 2.425 178.380 176.000 -0.075 0.000 0.978 373 Q CA 1.334 57.154 55.803 0.030 0.000 0.844 373 Q CB -0.432 28.351 28.738 0.076 0.000 0.898 373 Q HN 0.685 nan 8.270 nan 0.000 0.426 374 A N 1.469 124.198 122.820 -0.151 0.000 1.917 374 A HA -0.290 4.032 4.320 0.004 0.000 0.219 374 A C 2.296 179.612 177.584 -0.446 0.000 1.182 374 A CA 2.459 54.261 52.037 -0.392 0.000 0.633 374 A CB -0.933 17.671 19.000 -0.660 0.000 0.819 374 A HN 0.380 nan 8.150 nan 0.000 0.448 375 K N -0.191 120.029 120.400 -0.299 0.000 2.076 375 K HA -0.034 4.289 4.320 0.004 0.000 0.204 375 K C 1.806 178.343 176.600 -0.105 0.000 1.051 375 K CA 1.410 57.564 56.287 -0.221 0.000 0.949 375 K CB -0.782 31.617 32.500 -0.167 0.000 0.726 375 K HN 0.710 nan 8.250 nan 0.000 0.443 376 E N 0.309 120.479 120.200 -0.050 0.000 2.065 376 E HA -0.190 4.162 4.350 0.004 0.000 0.201 376 E C 2.119 178.737 176.600 0.031 0.000 1.016 376 E CA 1.614 58.023 56.400 0.014 0.000 0.818 376 E CB -0.303 29.441 29.700 0.073 0.000 0.749 376 E HN 0.480 nan 8.360 nan 0.000 0.453 377 L N 0.046 121.284 121.223 0.025 0.000 2.093 377 L HA -0.161 4.181 4.340 0.004 0.000 0.208 377 L C 2.754 179.676 176.870 0.086 0.000 1.085 377 L CA 1.166 56.046 54.840 0.066 0.000 0.755 377 L CB -0.353 41.747 42.059 0.068 0.000 0.904 377 L HN 0.197 nan 8.230 nan 0.000 0.435 378 T N -1.036 113.545 114.554 0.045 0.000 2.821 378 T HA -0.111 4.241 4.350 0.004 0.000 0.267 378 T C 1.865 176.586 174.700 0.034 0.000 1.046 378 T CA 0.953 63.092 62.100 0.065 0.000 1.139 378 T CB 0.058 68.898 68.868 -0.045 0.000 0.871 378 T HN 0.038 nan 8.240 nan 0.000 0.454 379 V N 1.542 121.460 119.914 0.006 0.000 2.237 379 V HA -0.120 4.002 4.120 0.004 0.000 0.245 379 V C 3.283 179.393 176.094 0.028 0.000 1.046 379 V CA 2.514 64.820 62.300 0.010 0.000 1.007 379 V CB -1.132 30.691 31.823 0.000 0.000 0.638 379 V HN 0.568 nan 8.190 nan 0.000 0.445 380 R N -0.181 120.343 120.500 0.040 0.000 2.105 380 R HA -0.144 4.198 4.340 0.004 0.000 0.239 380 R C 2.195 178.523 176.300 0.047 0.000 1.135 380 R CA 2.415 58.543 56.100 0.047 0.000 0.967 380 R CB -1.920 28.417 30.300 0.063 0.000 0.861 380 R HN 0.660 nan 8.270 nan 0.000 0.442 381 I N 0.665 121.270 120.570 0.057 0.000 2.286 381 I HA 0.020 4.192 4.170 0.004 0.000 0.248 381 I C 2.891 179.034 176.117 0.043 0.000 1.115 381 I CA 2.962 64.295 61.300 0.055 0.000 1.392 381 I CB -1.760 36.285 38.000 0.075 0.000 1.065 381 I HN 0.707 nan 8.210 nan 0.000 0.418 382 K N 0.893 121.318 120.400 0.041 0.000 1.985 382 K HA -0.166 4.157 4.320 0.004 0.000 0.210 382 K C 2.628 179.242 176.600 0.024 0.000 1.047 382 K CA 2.895 59.200 56.287 0.030 0.000 0.932 382 K CB -1.655 30.860 32.500 0.025 0.000 0.716 382 K HN 1.013 nan 8.250 nan 0.000 0.439 383 K N 0.477 120.891 120.400 0.023 0.000 2.228 383 K HA -0.006 4.316 4.320 0.004 0.000 0.205 383 K C 2.226 178.838 176.600 0.020 0.000 1.045 383 K CA 1.835 58.134 56.287 0.020 0.000 0.931 383 K CB -0.859 31.653 32.500 0.020 0.000 0.727 383 K HN 0.364 nan 8.250 nan 0.000 0.458 384 L N -0.077 121.161 121.223 0.024 0.000 2.068 384 L HA 0.281 4.623 4.340 0.004 0.000 0.204 384 L C 2.814 179.694 176.870 0.016 0.000 1.076 384 L CA 1.988 56.841 54.840 0.021 0.000 0.753 384 L CB -0.841 41.233 42.059 0.026 0.000 0.910 384 L HN 0.366 nan 8.230 nan 0.000 0.439 385 A N -0.972 121.858 122.820 0.017 0.000 1.972 385 A HA -0.234 4.088 4.320 0.004 0.000 0.219 385 A C 1.966 179.556 177.584 0.010 0.000 1.169 385 A CA 1.755 53.800 52.037 0.012 0.000 0.635 385 A CB -0.827 18.182 19.000 0.014 0.000 0.810 385 A HN 0.498 nan 8.150 nan 0.000 0.446 386 D N -0.544 119.863 120.400 0.012 0.000 2.190 386 D HA -0.112 4.530 4.640 0.004 0.000 0.200 386 D C 1.910 178.214 176.300 0.008 0.000 0.992 386 D CA 1.378 55.383 54.000 0.009 0.000 0.854 386 D CB -0.032 40.774 40.800 0.010 0.000 0.936 386 D HN 0.253 nan 8.370 nan 0.000 0.462 387 V N 0.191 120.110 119.914 0.008 0.000 2.300 387 V HA 0.015 4.137 4.120 0.004 0.000 0.241 387 V C 1.245 177.342 176.094 0.005 0.000 1.034 387 V CA 1.002 63.306 62.300 0.007 0.000 1.021 387 V CB -0.201 31.627 31.823 0.009 0.000 0.662 387 V HN 0.214 nan 8.190 nan 0.000 0.458 388 R N -0.466 120.036 120.500 0.005 0.000 2.795 388 R HA 0.305 4.647 4.340 0.004 0.000 0.268 388 R C -0.791 175.508 176.300 -0.001 0.000 1.041 388 R CA -0.412 55.688 56.100 0.001 0.000 0.927 388 R CB 0.468 30.768 30.300 0.000 0.000 1.235 388 R HN 0.141 nan 8.270 nan 0.000 0.463 389 T N 2.055 116.606 114.554 -0.005 0.000 2.946 389 T HA 0.160 4.512 4.350 0.004 0.000 0.311 389 T C 0.744 175.438 174.700 -0.010 0.000 1.063 389 T CA -0.075 62.020 62.100 -0.009 0.000 1.139 389 T CB 0.055 68.913 68.868 -0.015 0.000 0.994 389 T HN 0.272 nan 8.240 nan 0.000 0.547 390 L N 1.776 122.993 121.223 -0.010 0.000 2.452 390 L HA 0.473 4.815 4.340 0.004 0.000 0.267 390 L C 0.823 177.678 176.870 -0.025 0.000 1.188 390 L CA -0.635 54.198 54.840 -0.011 0.000 0.821 390 L CB 0.127 42.181 42.059 -0.008 0.000 1.102 390 L HN 0.734 nan 8.230 nan 0.000 0.470 391 A N 2.954 125.759 122.820 -0.025 0.000 2.299 391 A HA 0.495 4.817 4.320 0.004 0.000 0.332 391 A C 0.647 178.208 177.584 -0.039 0.000 1.131 391 A CA -0.768 51.243 52.037 -0.043 0.000 0.844 391 A CB 1.266 20.245 19.000 -0.034 0.000 1.251 391 A HN 0.925 nan 8.150 nan 0.000 0.486 392 M N -0.118 119.446 119.600 -0.060 0.000 2.460 392 M HA -0.075 4.407 4.480 0.004 0.000 0.263 392 M C 0.485 176.782 176.300 -0.006 0.000 1.071 392 M CA 2.460 57.735 55.300 -0.041 0.000 1.096 392 M CB -0.823 31.739 32.600 -0.063 0.000 1.408 392 M HN 0.720 nan 8.290 nan 0.000 0.463 393 D N -0.214 120.193 120.400 0.013 0.000 2.347 393 D HA -0.106 4.536 4.640 0.004 0.000 0.215 393 D C 1.042 177.354 176.300 0.020 0.000 0.976 393 D CA 0.615 54.636 54.000 0.034 0.000 0.884 393 D CB -0.357 40.483 40.800 0.066 0.000 0.915 393 D HN 0.375 nan 8.370 nan 0.000 0.526 394 D N 0.613 121.020 120.400 0.011 0.000 2.178 394 D HA -0.109 4.533 4.640 0.004 0.000 0.201 394 D C 2.194 178.502 176.300 0.014 0.000 0.980 394 D CA 0.528 54.536 54.000 0.014 0.000 0.842 394 D CB -0.035 40.772 40.800 0.010 0.000 0.948 394 D HN 0.187 nan 8.370 nan 0.000 0.472 395 V N 1.322 121.237 119.914 0.001 0.000 2.261 395 V HA -0.216 3.906 4.120 0.004 0.000 0.246 395 V C 2.028 178.121 176.094 -0.002 0.000 1.047 395 V CA 1.719 64.013 62.300 -0.010 0.000 1.015 395 V CB -0.390 31.412 31.823 -0.035 0.000 0.642 395 V HN 0.050 nan 8.190 nan 0.000 0.446 396 D N -0.449 119.951 120.400 -0.000 0.000 2.144 396 D HA -0.170 4.472 4.640 0.004 0.000 0.199 396 D C 2.315 178.630 176.300 0.025 0.000 0.984 396 D CA 1.208 55.212 54.000 0.007 0.000 0.834 396 D CB -0.205 40.595 40.800 0.000 0.000 0.955 396 D HN 0.235 nan 8.370 nan 0.000 0.465 397 R N 0.839 121.355 120.500 0.028 0.000 2.081 397 R HA -0.110 4.232 4.340 0.004 0.000 0.235 397 R C 2.191 178.526 176.300 0.057 0.000 1.131 397 R CA 1.523 57.646 56.100 0.039 0.000 0.960 397 R CB -0.755 29.567 30.300 0.035 0.000 0.856 397 R HN 0.215 nan 8.270 nan 0.000 0.436 398 V N -1.280 118.671 119.914 0.062 0.000 2.759 398 V HA 0.004 4.126 4.120 0.004 0.000 0.256 398 V C 1.822 178.010 176.094 0.157 0.000 1.080 398 V CA 1.499 63.857 62.300 0.095 0.000 1.101 398 V CB -0.498 31.373 31.823 0.081 0.000 0.698 398 V HN 0.245 nan 8.190 nan 0.000 0.477 399 L N -0.354 120.940 121.223 0.118 0.000 2.558 399 L HA 0.212 4.554 4.340 0.004 0.000 0.225 399 L C 2.700 179.693 176.870 0.205 0.000 1.128 399 L CA 0.572 55.511 54.840 0.166 0.000 0.868 399 L CB -0.447 41.635 42.059 0.038 0.000 1.006 399 L HN 0.280 nan 8.230 nan 0.000 0.454 400 R N 0.748 121.316 120.500 0.113 0.000 2.105 400 R HA -0.156 4.186 4.340 0.004 0.000 0.239 400 R C 1.087 177.365 176.300 -0.037 0.000 1.135 400 R CA 1.219 57.345 56.100 0.042 0.000 0.967 400 R CB 0.170 30.491 30.300 0.035 0.000 0.861 400 R HN 0.249 nan 8.270 nan 0.000 0.442 401 E N -0.117 120.024 120.200 -0.098 0.000 2.359 401 E HA 0.003 4.355 4.350 0.004 0.000 0.187 401 E C -0.844 175.299 176.600 -0.762 0.000 1.081 401 E CA 0.263 56.460 56.400 -0.339 0.000 0.929 401 E CB -0.016 29.498 29.700 -0.311 0.000 1.086 401 E HN 0.330 nan 8.360 nan 0.000 0.462 402 Y N -0.095 119.939 120.300 -0.443 0.000 2.468 402 Y HA 0.338 4.888 4.550 0.001 0.000 0.342 402 Y C 0.771 176.326 175.900 -0.575 0.000 1.021 402 Y CA -0.836 56.986 58.100 -0.462 0.000 1.079 402 Y CB 1.329 39.697 38.460 -0.154 0.000 1.226 402 Y HN -0.013 nan 8.280 nan 0.000 0.460 403 H N 0.374 119.558 119.070 0.189 0.000 2.797 403 H HA 0.702 5.261 4.556 0.004 0.000 0.372 403 H C -0.684 174.724 175.328 0.132 0.000 1.168 403 H CA -1.233 54.889 56.048 0.123 0.000 1.163 403 H CB 1.770 31.578 29.762 0.077 0.000 1.778 403 H HN 0.801 nan 8.280 nan 0.000 0.551 404 A N 0.884 123.845 122.820 0.236 0.000 2.371 404 A HA 0.423 4.745 4.320 0.004 0.000 0.257 404 A C 0.836 178.521 177.584 0.170 0.000 1.089 404 A CA 0.282 52.432 52.037 0.188 0.000 0.794 404 A CB -0.641 18.447 19.000 0.147 0.000 1.029 404 A HN 0.914 nan 8.150 nan 0.000 0.488 405 D N 0.000 120.496 120.400 0.161 0.000 6.856 405 D HA 0.000 4.642 4.640 0.004 0.000 0.175 405 D CA 0.000 54.057 54.000 0.094 0.000 0.868 405 D CB 0.000 40.808 40.800 0.013 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683