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 2pk9_1_A DATA FIRST_RESID 7 DATA SEQUENCE FKQLEKLGNG TYATVYKGLN KTTGVYVALK EVKLXSEEGT PSTAIREISL DATA SEQUENCE MKELKHENIV RLYDVIHXXN KLTLVFEFMD NDLKKYMDSR TXXXXXRGLE DATA SEQUENCE LNLVKYFQWQ LLQGLAFCHE NKILHRDLKP QNLLINKRGQ LKLGDFGLAR DATA SEQUENCE AFGIPVNTFS SEVVTLWYRA PDVLMGSRTY STSIDIWSCG CILAEMITGK DATA SEQUENCE PLFPGTNDEE QLKLIFDIMG TPNESLWPSV TKLPKYNPNI QQRPPRDLRQ DATA SEQUENCE VLQPHTKEPL DGNLMDFLHG LLQLNPDMRL SAKQALHHPW FAEYY 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.785 175.800 -0.025 0.000 0.967 7 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 7 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 8 K N 4.168 124.658 120.400 0.150 0.000 2.521 8 K HA 0.461 4.782 4.320 0.001 0.000 0.248 8 K C -0.916 175.734 176.600 0.085 0.000 0.978 8 K CA -0.549 55.786 56.287 0.079 0.000 0.947 8 K CB 1.079 33.598 32.500 0.031 0.000 1.165 8 K HN 0.773 nan 8.250 nan 0.000 0.445 9 Q N 3.269 123.113 119.800 0.073 0.000 2.333 9 Q HA 0.007 4.347 4.340 0.001 0.000 0.299 9 Q C -0.029 176.046 176.000 0.124 0.000 1.067 9 Q CA 0.457 56.321 55.803 0.102 0.000 0.943 9 Q CB 0.651 29.409 28.738 0.033 0.000 1.233 9 Q HN 0.592 nan 8.270 nan 0.000 0.401 10 L N 2.200 123.513 121.223 0.150 0.000 2.928 10 L HA 0.290 4.631 4.340 0.001 0.000 0.318 10 L C -0.883 176.045 176.870 0.097 0.000 1.305 10 L CA 0.047 54.954 54.840 0.111 0.000 0.756 10 L CB 0.482 42.587 42.059 0.076 0.000 1.155 10 L HN 0.865 nan 8.230 nan 0.000 0.561 11 E N 2.091 122.368 120.200 0.130 0.000 4.991 11 E HA -0.040 4.311 4.350 0.001 0.000 0.357 11 E C -1.368 175.151 176.600 -0.134 0.000 1.078 11 E CA -0.293 56.116 56.400 0.016 0.000 1.052 11 E CB 0.632 30.339 29.700 0.013 0.000 1.030 11 E HN 0.282 nan 8.360 nan 0.000 0.612 12 K N 4.507 124.673 120.400 -0.391 0.000 2.258 12 K HA 0.306 4.627 4.320 0.001 0.000 0.264 12 K C 0.360 176.809 176.600 -0.252 0.000 1.007 12 K CA -0.354 55.556 56.287 -0.629 0.000 0.941 12 K CB 0.952 33.014 32.500 -0.730 0.000 0.966 12 K HN 0.521 nan 8.250 nan 0.000 0.480 13 L N 0.223 121.332 121.223 -0.189 0.000 2.854 13 L HA 0.311 4.651 4.340 0.001 0.000 0.249 13 L C 0.830 177.662 176.870 -0.064 0.000 1.091 13 L CA 0.101 54.903 54.840 -0.063 0.000 0.935 13 L CB 1.114 43.189 42.059 0.027 0.000 1.367 13 L HN 1.035 nan 8.230 nan 0.000 0.524 14 G N -0.915 107.834 108.800 -0.085 0.000 2.489 14 G HA2 0.325 4.285 3.960 0.001 0.000 0.305 14 G HA3 0.325 4.285 3.960 0.001 0.000 0.305 14 G C -2.128 172.735 174.900 -0.062 0.000 1.311 14 G CA -0.344 44.717 45.100 -0.066 0.000 0.813 14 G HN -0.044 nan 8.290 nan 0.000 0.480 15 N N -2.280 116.393 118.700 -0.045 0.000 3.277 15 N HA 0.654 5.395 4.740 0.001 0.000 0.278 15 N C -0.505 174.995 175.510 -0.016 0.000 1.544 15 N CA -0.121 52.911 53.050 -0.031 0.000 0.869 15 N CB 2.133 40.603 38.487 -0.027 0.000 1.584 15 N HN 1.297 nan 8.380 nan 0.000 0.564 16 G N -1.274 107.525 108.800 -0.001 0.000 2.427 16 G HA2 0.174 4.135 3.960 0.001 0.000 0.306 16 G HA3 0.174 4.135 3.960 0.001 0.000 0.306 16 G C -0.118 174.803 174.900 0.035 0.000 1.280 16 G CA 0.090 45.204 45.100 0.024 0.000 0.837 16 G HN 0.476 nan 8.290 nan 0.000 0.482 17 T N -1.247 113.345 114.554 0.063 0.000 3.051 17 T HA 0.061 4.412 4.350 0.001 0.000 0.255 17 T C 1.726 176.500 174.700 0.125 0.000 1.085 17 T CA 1.499 63.642 62.100 0.071 0.000 1.109 17 T CB -0.031 68.874 68.868 0.062 0.000 0.921 17 T HN 0.437 nan 8.240 nan 0.000 0.488 18 Y N 3.147 123.452 120.300 0.009 0.000 2.138 18 Y HA 0.514 5.065 4.550 0.001 0.000 0.286 18 Y C 0.833 176.746 175.900 0.023 0.000 1.115 18 Y CA -0.009 58.101 58.100 0.015 0.000 1.105 18 Y CB -0.680 37.788 38.460 0.015 0.000 1.004 18 Y HN 0.281 nan 8.280 nan 0.000 0.494 19 A N -0.386 122.266 122.820 -0.279 0.000 2.401 19 A HA 0.560 4.881 4.320 0.001 0.000 0.310 19 A C -0.892 176.604 177.584 -0.146 0.000 1.075 19 A CA -0.102 51.675 52.037 -0.433 0.000 0.746 19 A CB 0.808 19.426 19.000 -0.636 0.000 1.277 19 A HN 0.317 nan 8.150 nan 0.000 0.425 20 T N 0.175 114.679 114.554 -0.083 0.000 2.772 20 T HA 0.522 4.873 4.350 0.001 0.000 0.288 20 T C -0.872 173.902 174.700 0.124 0.000 0.994 20 T CA -0.482 61.643 62.100 0.040 0.000 0.951 20 T CB 0.608 69.559 68.868 0.139 0.000 0.933 20 T HN 1.273 nan 8.240 nan 0.000 0.447 21 V N 6.527 126.486 119.914 0.074 0.000 2.472 21 V HA 0.683 4.804 4.120 0.001 0.000 0.290 21 V C -1.546 174.607 176.094 0.098 0.000 1.037 21 V CA -0.451 61.915 62.300 0.109 0.000 0.908 21 V CB 0.785 32.625 31.823 0.028 0.000 0.985 21 V HN 0.948 nan 8.190 nan 0.000 0.454 22 Y N 4.175 124.493 120.300 0.031 0.000 2.602 22 Y HA 0.528 5.079 4.550 0.001 0.000 0.342 22 Y C 0.051 175.998 175.900 0.077 0.000 1.029 22 Y CA -0.938 57.188 58.100 0.044 0.000 1.080 22 Y CB 1.861 40.334 38.460 0.022 0.000 1.284 22 Y HN 0.506 nan 8.280 nan 0.000 0.485 23 K N 0.991 121.519 120.400 0.213 0.000 2.185 23 K HA 0.726 5.046 4.320 0.001 0.000 0.269 23 K C -0.438 176.226 176.600 0.105 0.000 0.987 23 K CA -0.317 56.042 56.287 0.120 0.000 0.865 23 K CB 0.909 33.393 32.500 -0.026 0.000 1.090 23 K HN 0.912 nan 8.250 nan 0.000 0.450 24 G N 2.691 111.542 108.800 0.086 0.000 3.022 24 G HA2 0.649 4.610 3.960 0.001 0.000 0.284 24 G HA3 0.649 4.610 3.960 0.001 0.000 0.284 24 G C -1.806 173.151 174.900 0.095 0.000 1.375 24 G CA -0.784 44.378 45.100 0.103 0.000 0.902 24 G HN 0.472 nan 8.290 nan 0.000 0.538 25 L N 0.605 121.910 121.223 0.136 0.000 2.431 25 L HA 0.398 4.739 4.340 0.001 0.000 0.266 25 L C -0.019 176.948 176.870 0.161 0.000 0.978 25 L CA -0.903 53.954 54.840 0.027 0.000 0.822 25 L CB 2.155 44.090 42.059 -0.206 0.000 1.310 25 L HN 0.536 nan 8.230 nan 0.000 0.409 26 N N 2.224 120.989 118.700 0.108 0.000 2.454 26 N HA 0.005 4.746 4.740 0.001 0.000 0.254 26 N C 0.020 175.401 175.510 -0.214 0.000 1.228 26 N CA 0.301 53.280 53.050 -0.117 0.000 0.900 26 N CB 0.903 39.370 38.487 -0.033 0.000 1.089 26 N HN 0.460 nan 8.380 nan 0.000 0.449 27 K N 2.176 122.387 120.400 -0.315 0.000 2.437 27 K HA 0.131 4.452 4.320 0.001 0.000 0.205 27 K C 0.169 176.669 176.600 -0.168 0.000 1.026 27 K CA 0.079 56.233 56.287 -0.221 0.000 1.153 27 K CB 0.461 32.819 32.500 -0.236 0.000 0.863 27 K HN 0.574 nan 8.250 nan 0.000 0.502 28 T N -0.931 113.529 114.554 -0.157 0.000 3.388 28 T HA 0.059 4.410 4.350 0.001 0.000 0.254 28 T C 0.454 175.099 174.700 -0.090 0.000 1.002 28 T CA 0.246 62.277 62.100 -0.114 0.000 1.164 28 T CB 0.484 69.284 68.868 -0.114 0.000 1.184 28 T HN -0.019 nan 8.240 nan 0.000 0.399 29 T N 1.606 116.106 114.554 -0.091 0.000 2.882 29 T HA 0.471 4.822 4.350 0.001 0.000 0.287 29 T C 1.269 175.919 174.700 -0.083 0.000 0.992 29 T CA -0.270 61.789 62.100 -0.068 0.000 1.076 29 T CB 1.363 70.197 68.868 -0.056 0.000 0.961 29 T HN 0.351 nan 8.240 nan 0.000 0.490 30 G N 1.484 110.240 108.800 -0.075 0.000 3.094 30 G HA2 0.103 4.063 3.960 0.001 0.000 0.208 30 G HA3 0.103 4.063 3.960 0.001 0.000 0.208 30 G C 0.569 175.356 174.900 -0.188 0.000 1.189 30 G CA -0.199 44.819 45.100 -0.137 0.000 0.856 30 G HN 0.644 nan 8.290 nan 0.000 0.510 31 V N 0.984 120.859 119.914 -0.065 0.000 2.540 31 V HA 0.188 4.308 4.120 0.001 0.000 0.297 31 V C -0.304 175.814 176.094 0.040 0.000 1.024 31 V CA -0.802 61.532 62.300 0.057 0.000 1.105 31 V CB -0.167 31.710 31.823 0.089 0.000 0.938 31 V HN 0.331 nan 8.190 nan 0.000 0.482 32 Y N 5.667 126.052 120.300 0.142 0.000 2.359 32 Y HA 0.488 5.038 4.550 0.001 0.000 0.330 32 Y C 0.532 176.571 175.900 0.232 0.000 1.143 32 Y CA 0.109 58.264 58.100 0.092 0.000 1.318 32 Y CB 1.264 39.687 38.460 -0.063 0.000 1.234 32 Y HN 0.648 nan 8.280 nan 0.000 0.522 33 V N -0.336 119.766 119.914 0.313 0.000 3.040 33 V HA 0.965 5.086 4.120 0.001 0.000 0.312 33 V C -0.645 175.619 176.094 0.283 0.000 1.115 33 V CA -1.531 60.966 62.300 0.328 0.000 0.998 33 V CB 1.698 33.660 31.823 0.231 0.000 1.042 33 V HN 0.839 nan 8.190 nan 0.000 0.433 34 A N 3.895 126.905 122.820 0.317 0.000 2.253 34 A HA 0.778 5.099 4.320 0.001 0.000 0.316 34 A C -0.415 177.274 177.584 0.175 0.000 1.327 34 A CA -0.522 51.693 52.037 0.298 0.000 0.917 34 A CB -0.010 19.180 19.000 0.316 0.000 1.162 34 A HN 0.948 nan 8.150 nan 0.000 0.535 35 L N 2.739 124.028 121.223 0.109 0.000 2.315 35 L HA 0.293 4.633 4.340 0.001 0.000 0.283 35 L C 0.701 177.637 176.870 0.111 0.000 1.089 35 L CA -0.025 54.835 54.840 0.034 0.000 0.833 35 L CB 0.866 42.901 42.059 -0.040 0.000 1.170 35 L HN 0.692 nan 8.230 nan 0.000 0.442 36 K N 4.532 125.002 120.400 0.118 0.000 2.347 36 K HA 0.267 4.587 4.320 0.001 0.000 0.262 36 K C -0.589 176.012 176.600 0.002 0.000 1.052 36 K CA -0.479 55.867 56.287 0.099 0.000 0.946 36 K CB 0.597 33.221 32.500 0.206 0.000 1.220 36 K HN 0.494 nan 8.250 nan 0.000 0.450 37 E N 2.711 122.891 120.200 -0.032 0.000 2.180 37 E HA 0.098 4.448 4.350 0.001 0.000 0.283 37 E C -0.751 175.731 176.600 -0.197 0.000 1.061 37 E CA -0.484 55.861 56.400 -0.091 0.000 0.861 37 E CB 1.467 31.123 29.700 -0.074 0.000 1.056 37 E HN 0.227 nan 8.360 nan 0.000 0.407 38 V N 4.965 124.750 119.914 -0.215 0.000 2.350 38 V HA 0.089 4.209 4.120 0.001 0.000 0.276 38 V C 0.157 176.185 176.094 -0.110 0.000 1.028 38 V CA -0.930 61.170 62.300 -0.334 0.000 0.860 38 V CB 0.897 32.628 31.823 -0.155 0.000 0.990 38 V HN 0.604 nan 8.190 nan 0.000 0.453 39 K N 5.416 125.765 120.400 -0.085 0.000 2.437 39 K HA 0.192 4.512 4.320 0.001 0.000 0.277 39 K C -0.421 176.208 176.600 0.047 0.000 1.073 39 K CA 0.220 56.507 56.287 -0.001 0.000 1.105 39 K CB 0.380 32.893 32.500 0.020 0.000 0.881 39 K HN 0.498 nan 8.250 nan 0.000 0.475 43 E N 2.098 122.308 120.200 0.017 0.000 2.401 43 E HA -0.140 4.210 4.350 0.001 0.000 0.199 43 E C 1.395 178.001 176.600 0.012 0.000 1.023 43 E CA 1.267 57.674 56.400 0.012 0.000 0.859 43 E CB 0.073 29.779 29.700 0.009 0.000 0.780 43 E HN 0.811 nan 8.360 nan 0.000 0.523 44 E N -0.247 119.963 120.200 0.016 0.000 2.476 44 E HA 0.144 4.495 4.350 0.001 0.000 0.199 44 E C 1.276 177.887 176.600 0.019 0.000 1.021 44 E CA 0.448 56.856 56.400 0.014 0.000 0.907 44 E CB 0.402 30.111 29.700 0.014 0.000 0.974 44 E HN 0.106 nan 8.360 nan 0.000 0.489 45 G N 1.141 109.956 108.800 0.026 0.000 2.720 45 G HA2 -0.316 3.644 3.960 0.001 0.000 0.293 45 G HA3 -0.316 3.644 3.960 0.001 0.000 0.293 45 G C 0.183 175.109 174.900 0.044 0.000 1.256 45 G CA 0.392 45.511 45.100 0.031 0.000 0.974 45 G HN 0.309 nan 8.290 nan 0.000 0.551 46 T N 4.563 119.144 114.554 0.045 0.000 2.853 46 T HA 0.576 4.927 4.350 0.001 0.000 0.317 46 T C -2.485 172.244 174.700 0.047 0.000 1.059 46 T CA -0.500 61.635 62.100 0.059 0.000 0.954 46 T CB 1.697 70.607 68.868 0.070 0.000 0.994 46 T HN 0.448 nan 8.240 nan 0.000 0.479 47 P HA -0.111 nan 4.420 nan 0.000 0.247 47 P C 1.093 178.370 177.300 -0.039 0.000 1.115 47 P CA 0.458 63.569 63.100 0.019 0.000 0.799 47 P CB 0.223 31.980 31.700 0.095 0.000 0.721 48 S N 3.141 118.813 115.700 -0.046 0.000 2.400 48 S HA -0.253 4.217 4.470 0.001 0.000 0.234 48 S C 1.648 176.191 174.600 -0.095 0.000 1.049 48 S CA 2.379 60.547 58.200 -0.052 0.000 1.039 48 S CB -0.864 62.309 63.200 -0.045 0.000 0.856 48 S HN 0.504 nan 8.310 nan 0.000 0.465 49 T N 1.752 116.187 114.554 -0.199 0.000 2.803 49 T HA 0.031 4.382 4.350 0.001 0.000 0.269 49 T C 2.093 176.645 174.700 -0.246 0.000 1.052 49 T CA 1.371 63.294 62.100 -0.296 0.000 1.136 49 T CB -0.779 67.743 68.868 -0.575 0.000 0.864 49 T HN 0.635 nan 8.240 nan 0.000 0.467 50 A N 1.628 124.329 122.820 -0.198 0.000 1.854 50 A HA 0.045 4.365 4.320 0.001 0.000 0.214 50 A C 2.274 179.883 177.584 0.041 0.000 1.192 50 A CA 1.053 53.109 52.037 0.033 0.000 0.611 50 A CB -0.800 18.300 19.000 0.167 0.000 0.832 50 A HN 0.504 nan 8.150 nan 0.000 0.442 51 I N -0.639 119.945 120.570 0.023 0.000 2.236 51 I HA -0.335 3.835 4.170 0.001 0.000 0.249 51 I C 2.700 178.832 176.117 0.024 0.000 1.102 51 I CA 2.085 63.402 61.300 0.028 0.000 1.365 51 I CB -0.398 37.614 38.000 0.019 0.000 1.051 51 I HN 0.413 nan 8.210 nan 0.000 0.420 52 R N 0.957 121.464 120.500 0.012 0.000 2.075 52 R HA -0.153 4.187 4.340 0.001 0.000 0.226 52 R C 2.245 178.576 176.300 0.052 0.000 1.114 52 R CA 1.337 57.451 56.100 0.024 0.000 0.972 52 R CB -0.042 30.264 30.300 0.010 0.000 0.869 52 R HN 0.368 nan 8.270 nan 0.000 0.437 53 E N 0.476 120.719 120.200 0.071 0.000 2.016 53 E HA -0.160 4.191 4.350 0.001 0.000 0.190 53 E C 1.963 178.622 176.600 0.099 0.000 0.985 53 E CA 1.483 57.965 56.400 0.135 0.000 0.802 53 E CB -0.093 29.735 29.700 0.214 0.000 0.762 53 E HN 0.331 nan 8.360 nan 0.000 0.448 54 I N 0.731 121.347 120.570 0.077 0.000 2.145 54 I HA -0.344 3.827 4.170 0.001 0.000 0.244 54 I C 2.724 178.848 176.117 0.012 0.000 1.075 54 I CA 1.315 62.630 61.300 0.025 0.000 1.332 54 I CB -0.516 37.503 38.000 0.032 0.000 1.033 54 I HN 0.154 nan 8.210 nan 0.000 0.410 55 S N 0.758 116.472 115.700 0.023 0.000 2.359 55 S HA -0.164 4.307 4.470 0.001 0.000 0.223 55 S C 2.004 176.606 174.600 0.002 0.000 1.039 55 S CA 1.622 59.831 58.200 0.015 0.000 1.042 55 S CB -0.304 62.908 63.200 0.020 0.000 0.915 55 S HN 0.336 nan 8.310 nan 0.000 0.439 56 L N 0.709 121.934 121.223 0.002 0.000 2.179 56 L HA 0.020 4.361 4.340 0.001 0.000 0.208 56 L C 2.667 179.484 176.870 -0.089 0.000 1.096 56 L CA 0.534 55.358 54.840 -0.026 0.000 0.779 56 L CB -0.348 41.712 42.059 0.002 0.000 0.922 56 L HN 0.350 nan 8.230 nan 0.000 0.443 57 M N -0.084 119.465 119.600 -0.085 0.000 2.086 57 M HA -0.211 4.269 4.480 0.001 0.000 0.261 57 M C 2.158 178.417 176.300 -0.068 0.000 1.067 57 M CA 1.704 56.933 55.300 -0.118 0.000 1.116 57 M CB -0.880 31.676 32.600 -0.073 0.000 1.348 57 M HN 0.149 nan 8.290 nan 0.000 0.407 58 K N -0.137 120.240 120.400 -0.038 0.000 2.218 58 K HA -0.209 4.112 4.320 0.001 0.000 0.205 58 K C 1.598 178.202 176.600 0.006 0.000 1.046 58 K CA 1.191 57.472 56.287 -0.009 0.000 0.933 58 K CB -0.112 32.387 32.500 -0.002 0.000 0.728 58 K HN 0.185 nan 8.250 nan 0.000 0.454 59 E N 0.133 120.326 120.200 -0.011 0.000 2.474 59 E HA 0.115 4.465 4.350 0.001 0.000 0.195 59 E C -0.451 176.153 176.600 0.006 0.000 1.039 59 E CA 0.160 56.556 56.400 -0.007 0.000 0.881 59 E CB 0.435 30.119 29.700 -0.027 0.000 0.970 59 E HN 0.092 nan 8.360 nan 0.000 0.486 60 L N 1.789 123.024 121.223 0.020 0.000 2.495 60 L HA 0.351 4.691 4.340 0.001 0.000 0.248 60 L C -0.813 176.175 176.870 0.198 0.000 1.229 60 L CA -0.584 54.324 54.840 0.113 0.000 0.942 60 L CB 0.758 42.753 42.059 -0.106 0.000 1.242 60 L HN -0.245 nan 8.230 nan 0.000 0.484 61 K N 2.382 122.965 120.400 0.305 0.000 2.281 61 K HA 0.499 4.820 4.320 0.001 0.000 0.272 61 K C -0.875 175.764 176.600 0.065 0.000 1.048 61 K CA -0.368 56.020 56.287 0.168 0.000 0.898 61 K CB 1.676 34.248 32.500 0.119 0.000 1.128 61 K HN 0.370 nan 8.250 nan 0.000 0.460 62 H N 1.275 120.260 119.070 -0.142 0.000 3.064 62 H HA 0.027 4.584 4.556 0.001 0.000 0.352 62 H C -0.025 175.209 175.328 -0.158 0.000 1.260 62 H CA -0.242 55.601 56.048 -0.340 0.000 1.160 62 H CB 1.915 31.364 29.762 -0.521 0.000 1.879 62 H HN 0.682 nan 8.280 nan 0.000 0.544 63 E N 1.248 121.141 120.200 -0.511 0.000 2.516 63 E HA -0.036 4.314 4.350 0.001 0.000 0.199 63 E C -0.355 176.232 176.600 -0.022 0.000 1.069 63 E CA 0.619 56.890 56.400 -0.214 0.000 0.876 63 E CB -0.042 29.516 29.700 -0.237 0.000 0.843 63 E HN 0.390 nan 8.360 nan 0.000 0.530 64 N N 0.434 119.269 118.700 0.224 0.000 2.377 64 N HA 0.324 5.065 4.740 0.001 0.000 0.259 64 N C -1.330 174.278 175.510 0.164 0.000 1.332 64 N CA -0.179 52.989 53.050 0.197 0.000 0.877 64 N CB 1.001 39.596 38.487 0.181 0.000 1.299 64 N HN 0.053 nan 8.380 nan 0.000 0.501 65 I N 0.832 121.502 120.570 0.168 0.000 2.512 65 I HA 0.249 4.420 4.170 0.001 0.000 0.287 65 I C -0.259 175.931 176.117 0.123 0.000 1.069 65 I CA -1.091 60.311 61.300 0.170 0.000 1.056 65 I CB 2.282 40.383 38.000 0.167 0.000 1.229 65 I HN -0.238 nan 8.210 nan 0.000 0.429 66 V N 6.299 126.293 119.914 0.133 0.000 2.625 66 V HA -0.039 4.081 4.120 0.001 0.000 0.305 66 V C 0.892 177.058 176.094 0.121 0.000 1.055 66 V CA 0.419 62.782 62.300 0.104 0.000 1.209 66 V CB 0.027 31.909 31.823 0.098 0.000 0.877 66 V HN 0.681 nan 8.190 nan 0.000 0.489 67 R N 3.483 123.993 120.500 0.018 0.000 2.410 67 R HA 0.396 4.737 4.340 0.001 0.000 0.288 67 R C -0.676 175.496 176.300 -0.214 0.000 1.051 67 R CA -0.880 55.181 56.100 -0.065 0.000 1.021 67 R CB 0.948 31.215 30.300 -0.055 0.000 1.032 67 R HN 0.551 nan 8.270 nan 0.000 0.481 68 L N 5.343 126.425 121.223 -0.234 0.000 2.255 68 L HA 0.169 4.509 4.340 0.001 0.000 0.289 68 L C -0.229 176.537 176.870 -0.175 0.000 1.046 68 L CA 0.039 54.605 54.840 -0.457 0.000 0.816 68 L CB 0.726 42.470 42.059 -0.524 0.000 1.197 68 L HN 0.647 nan 8.230 nan 0.000 0.427 69 Y N 1.920 122.133 120.300 -0.145 0.000 2.153 69 Y HA 0.140 4.690 4.550 0.001 0.000 0.289 69 Y C 1.048 176.923 175.900 -0.042 0.000 1.127 69 Y CA 0.318 58.390 58.100 -0.047 0.000 1.131 69 Y CB 0.032 38.500 38.460 0.013 0.000 0.995 69 Y HN 0.608 nan 8.280 nan 0.000 0.505 70 D N -2.663 117.791 120.400 0.089 0.000 2.665 70 D HA 0.434 5.074 4.640 0.001 0.000 0.287 70 D C -1.661 174.628 176.300 -0.018 0.000 1.266 70 D CA -0.398 53.635 54.000 0.054 0.000 0.830 70 D CB 2.129 43.006 40.800 0.128 0.000 1.356 70 D HN -0.299 nan 8.370 nan 0.000 0.437 71 V N 1.479 121.407 119.914 0.023 0.000 2.540 71 V HA 0.571 4.691 4.120 0.001 0.000 0.302 71 V C -0.044 176.090 176.094 0.067 0.000 1.035 71 V CA -0.656 61.650 62.300 0.009 0.000 0.873 71 V CB 1.612 33.458 31.823 0.038 0.000 0.992 71 V HN 0.389 nan 8.190 nan 0.000 0.428 72 I N 4.329 124.902 120.570 0.005 0.000 2.378 72 I HA 0.485 4.656 4.170 0.001 0.000 0.291 72 I C 0.058 176.158 176.117 -0.029 0.000 0.992 72 I CA -0.410 60.920 61.300 0.051 0.000 1.154 72 I CB 1.163 39.198 38.000 0.057 0.000 1.315 72 I HN 0.638 nan 8.210 nan 0.000 0.448 77 K N 0.005 120.408 120.400 0.006 0.000 2.499 77 K HA 0.575 4.896 4.320 0.001 0.000 0.284 77 K C -1.944 174.616 176.600 -0.066 0.000 1.039 77 K CA -0.656 55.616 56.287 -0.024 0.000 0.873 77 K CB 1.253 33.733 32.500 -0.034 0.000 1.545 77 K HN -0.092 nan 8.250 nan 0.000 0.402 78 L N 1.506 122.669 121.223 -0.100 0.000 2.676 78 L HA 0.333 4.674 4.340 0.001 0.000 0.262 78 L C -1.514 175.277 176.870 -0.131 0.000 0.965 78 L CA 0.173 54.901 54.840 -0.187 0.000 0.920 78 L CB 1.903 43.844 42.059 -0.197 0.000 1.260 78 L HN 0.778 nan 8.230 nan 0.000 0.422 79 T N 3.319 117.799 114.554 -0.124 0.000 2.756 79 T HA 0.533 4.884 4.350 0.001 0.000 0.290 79 T C -0.230 174.419 174.700 -0.085 0.000 0.985 79 T CA -0.699 61.348 62.100 -0.089 0.000 0.955 79 T CB 0.810 69.626 68.868 -0.087 0.000 0.930 79 T HN 0.434 nan 8.240 nan 0.000 0.451 80 L N 4.962 126.162 121.223 -0.039 0.000 2.283 80 L HA 0.294 4.635 4.340 0.001 0.000 0.287 80 L C -0.033 176.777 176.870 -0.099 0.000 1.073 80 L CA -0.547 54.252 54.840 -0.069 0.000 0.822 80 L CB 1.159 43.282 42.059 0.106 0.000 1.186 80 L HN 0.636 nan 8.230 nan 0.000 0.436 81 V N 5.017 124.797 119.914 -0.224 0.000 2.322 81 V HA 0.220 4.341 4.120 0.001 0.000 0.258 81 V C 0.180 176.113 176.094 -0.268 0.000 1.074 81 V CA -0.355 61.822 62.300 -0.205 0.000 0.909 81 V CB -0.258 31.415 31.823 -0.251 0.000 1.090 81 V HN 0.345 nan 8.190 nan 0.000 0.486 82 F N 1.892 121.776 119.950 -0.110 0.000 2.379 82 F HA 0.321 4.848 4.527 0.001 0.000 0.332 82 F C 1.018 176.664 175.800 -0.257 0.000 1.096 82 F CA -0.644 57.244 58.000 -0.186 0.000 1.105 82 F CB 0.902 39.849 39.000 -0.088 0.000 1.189 82 F HN 0.498 nan 8.300 nan 0.000 0.515 83 E N 3.603 123.612 120.200 -0.318 0.000 2.498 83 E HA -0.098 4.253 4.350 0.001 0.000 0.252 83 E C -0.788 175.862 176.600 0.084 0.000 1.025 83 E CA -0.322 55.926 56.400 -0.252 0.000 0.938 83 E CB 0.193 29.709 29.700 -0.308 0.000 0.947 83 E HN 0.490 nan 8.360 nan 0.000 0.478 84 F N 6.306 126.311 119.950 0.092 0.000 2.543 84 F HA 0.102 4.629 4.527 0.001 0.000 0.375 84 F C -0.407 175.430 175.800 0.062 0.000 1.075 84 F CA 0.011 58.071 58.000 0.099 0.000 1.225 84 F CB 0.393 39.492 39.000 0.164 0.000 1.099 84 F HN 0.404 nan 8.300 nan 0.000 0.561 85 M N 5.807 124.905 119.600 -0.837 0.000 2.456 85 M HA 0.205 4.685 4.480 0.001 0.000 0.324 85 M C 0.364 176.049 176.300 -1.025 0.000 1.124 85 M CA -0.546 54.348 55.300 -0.677 0.000 0.959 85 M CB 1.666 34.054 32.600 -0.354 0.000 1.692 85 M HN 0.563 nan 8.290 nan 0.000 0.444 86 D N 1.515 121.559 120.400 -0.593 0.000 2.075 86 D HA -0.067 4.574 4.640 0.001 0.000 0.196 86 D C 0.658 176.825 176.300 -0.222 0.000 0.985 86 D CA 1.554 55.341 54.000 -0.356 0.000 0.834 86 D CB 0.292 41.042 40.800 -0.082 0.000 0.987 86 D HN 0.769 nan 8.370 nan 0.000 0.452 87 N N -0.852 117.758 118.700 -0.151 0.000 3.513 87 N HA 0.366 5.107 4.740 0.001 0.000 0.351 87 N C -1.629 173.807 175.510 -0.123 0.000 1.624 87 N CA -0.748 52.247 53.050 -0.093 0.000 0.712 87 N CB 1.528 40.019 38.487 0.006 0.000 2.106 87 N HN 0.074 nan 8.380 nan 0.000 0.649 88 D N -1.766 118.584 120.400 -0.084 0.000 2.583 88 D HA 0.183 4.824 4.640 0.001 0.000 0.248 88 D C 0.517 176.757 176.300 -0.100 0.000 1.209 88 D CA -0.879 53.040 54.000 -0.135 0.000 0.848 88 D CB 1.684 42.404 40.800 -0.134 0.000 1.431 88 D HN 0.413 nan 8.370 nan 0.000 0.436 89 L N 0.243 121.351 121.223 -0.193 0.000 2.043 89 L HA -0.198 4.142 4.340 0.001 0.000 0.212 89 L C 2.197 179.067 176.870 -0.001 0.000 1.075 89 L CA 1.659 56.400 54.840 -0.165 0.000 0.752 89 L CB -0.200 41.709 42.059 -0.250 0.000 0.891 89 L HN 0.641 nan 8.230 nan 0.000 0.432 90 K N 0.001 120.385 120.400 -0.026 0.000 2.026 90 K HA -0.264 4.057 4.320 0.001 0.000 0.208 90 K C 2.234 178.860 176.600 0.044 0.000 1.048 90 K CA 1.675 57.974 56.287 0.021 0.000 0.929 90 K CB -0.010 32.487 32.500 -0.005 0.000 0.713 90 K HN 0.181 nan 8.250 nan 0.000 0.439 91 K N -0.565 119.853 120.400 0.031 0.000 2.167 91 K HA -0.154 4.166 4.320 0.001 0.000 0.203 91 K C 2.075 178.717 176.600 0.070 0.000 1.052 91 K CA 0.938 57.246 56.287 0.035 0.000 0.956 91 K CB -0.139 32.368 32.500 0.012 0.000 0.735 91 K HN 0.177 nan 8.250 nan 0.000 0.451 92 Y N 0.867 121.152 120.300 -0.026 0.000 2.242 92 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 92 Y C 1.902 177.823 175.900 0.036 0.000 1.137 92 Y CA 1.626 59.730 58.100 0.006 0.000 1.181 92 Y CB 0.058 38.517 38.460 -0.002 0.000 0.989 92 Y HN -0.000 nan 8.280 nan 0.000 0.527 93 M N -0.367 119.306 119.600 0.122 0.000 2.156 93 M HA -0.185 4.296 4.480 0.001 0.000 0.264 93 M C 1.515 177.806 176.300 -0.014 0.000 1.067 93 M CA 1.747 57.079 55.300 0.054 0.000 1.131 93 M CB -0.361 32.314 32.600 0.124 0.000 1.368 93 M HN 0.145 nan 8.290 nan 0.000 0.416 94 D N 0.503 120.906 120.400 0.006 0.000 2.203 94 D HA -0.140 4.501 4.640 0.001 0.000 0.199 94 D C 1.973 178.251 176.300 -0.037 0.000 0.997 94 D CA 1.472 55.469 54.000 -0.004 0.000 0.863 94 D CB -0.254 40.552 40.800 0.009 0.000 0.928 94 D HN 0.250 nan 8.370 nan 0.000 0.458 95 S N -0.006 115.645 115.700 -0.080 0.000 2.402 95 S HA -0.077 4.394 4.470 0.001 0.000 0.229 95 S C 1.821 176.354 174.600 -0.112 0.000 1.021 95 S CA 0.586 58.724 58.200 -0.104 0.000 0.974 95 S CB 0.013 63.118 63.200 -0.158 0.000 0.800 95 S HN 0.313 nan 8.310 nan 0.000 0.484 96 R N 0.256 120.677 120.500 -0.131 0.000 2.090 96 R HA 0.107 4.448 4.340 0.001 0.000 0.228 96 R C 1.039 177.310 176.300 -0.047 0.000 1.110 96 R CA 1.083 57.127 56.100 -0.093 0.000 0.973 96 R CB -0.109 30.140 30.300 -0.085 0.000 0.869 96 R HN 0.308 nan 8.270 nan 0.000 0.440 104 G N 2.294 111.125 108.800 0.052 0.000 2.537 104 G HA2 0.558 4.518 3.960 0.001 0.000 0.273 104 G HA3 0.558 4.518 3.960 0.001 0.000 0.273 104 G C 0.031 174.983 174.900 0.086 0.000 1.189 104 G CA -0.917 44.226 45.100 0.072 0.000 0.881 104 G HN 0.331 nan 8.290 nan 0.000 0.535 105 L N -0.267 121.033 121.223 0.129 0.000 2.466 105 L HA 0.307 4.647 4.340 0.001 0.000 0.257 105 L C 0.781 177.716 176.870 0.109 0.000 1.189 105 L CA -0.831 54.097 54.840 0.147 0.000 0.813 105 L CB 0.589 42.793 42.059 0.242 0.000 1.118 105 L HN 0.742 nan 8.230 nan 0.000 0.471 106 E N 0.699 120.951 120.200 0.088 0.000 2.392 106 E HA 0.058 4.409 4.350 0.001 0.000 0.264 106 E C 0.390 177.035 176.600 0.074 0.000 1.024 106 E CA -0.419 56.020 56.400 0.064 0.000 0.903 106 E CB 0.669 30.393 29.700 0.040 0.000 0.963 106 E HN 0.341 nan 8.360 nan 0.000 0.432 107 L N 2.768 124.039 121.223 0.079 0.000 2.187 107 L HA -0.166 4.175 4.340 0.001 0.000 0.213 107 L C 1.625 178.557 176.870 0.103 0.000 1.100 107 L CA 1.460 56.371 54.840 0.118 0.000 0.765 107 L CB -1.008 41.127 42.059 0.126 0.000 0.904 107 L HN 0.679 nan 8.230 nan 0.000 0.437 108 N N -0.704 118.021 118.700 0.042 0.000 2.188 108 N HA -0.140 4.601 4.740 0.001 0.000 0.184 108 N C 1.822 177.335 175.510 0.004 0.000 1.018 108 N CA 0.978 54.028 53.050 -0.000 0.000 0.858 108 N CB -0.097 38.368 38.487 -0.037 0.000 0.989 108 N HN 0.252 nan 8.380 nan 0.000 0.426 109 L N 0.693 121.911 121.223 -0.009 0.000 2.240 109 L HA 0.048 4.389 4.340 0.001 0.000 0.211 109 L C 1.882 178.719 176.870 -0.055 0.000 1.106 109 L CA 0.882 55.663 54.840 -0.099 0.000 0.793 109 L CB -0.233 41.751 42.059 -0.126 0.000 0.927 109 L HN -0.173 nan 8.230 nan 0.000 0.446 110 V N 0.080 120.058 119.914 0.107 0.000 2.343 110 V HA -0.283 3.837 4.120 0.001 0.000 0.247 110 V C 2.640 178.926 176.094 0.319 0.000 1.051 110 V CA 2.111 64.554 62.300 0.239 0.000 1.036 110 V CB -0.773 31.200 31.823 0.250 0.000 0.654 110 V HN 0.516 nan 8.190 nan 0.000 0.451 111 K N -0.749 119.791 120.400 0.233 0.000 2.001 111 K HA -0.231 4.089 4.320 0.001 0.000 0.208 111 K C 2.356 179.129 176.600 0.288 0.000 1.048 111 K CA 1.819 58.147 56.287 0.068 0.000 0.932 111 K CB -0.380 31.870 32.500 -0.417 0.000 0.715 111 K HN 0.423 nan 8.250 nan 0.000 0.437 112 Y N 0.930 121.298 120.300 0.114 0.000 2.128 112 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 112 Y C 1.892 177.968 175.900 0.293 0.000 1.154 112 Y CA 1.459 59.659 58.100 0.166 0.000 1.149 112 Y CB -0.663 37.760 38.460 -0.063 0.000 0.976 112 Y HN 0.044 nan 8.280 nan 0.000 0.505 113 F N 0.360 120.339 119.950 0.048 0.000 2.161 113 F HA -0.215 4.313 4.527 0.001 0.000 0.300 113 F C 2.634 178.455 175.800 0.034 0.000 1.089 113 F CA 1.829 59.783 58.000 -0.077 0.000 1.282 113 F CB -1.318 37.656 39.000 -0.044 0.000 1.010 113 F HN 0.195 nan 8.300 nan 0.000 0.485 114 Q N -0.492 119.546 119.800 0.396 0.000 2.311 114 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 114 Q C 2.203 178.409 176.000 0.344 0.000 0.954 114 Q CA 1.206 57.248 55.803 0.398 0.000 0.885 114 Q CB -0.589 28.508 28.738 0.599 0.000 0.963 114 Q HN 0.569 nan 8.270 nan 0.000 0.471 115 W N 0.599 121.935 121.300 0.060 0.000 2.378 115 W HA -0.182 4.478 4.660 0.001 0.000 0.313 115 W C 1.377 177.814 176.519 -0.138 0.000 1.197 115 W CA 1.621 58.812 57.345 -0.258 0.000 1.304 115 W CB -0.135 29.252 29.460 -0.123 0.000 1.148 115 W HN 0.266 nan 8.180 nan 0.000 0.494 116 Q N 0.450 120.271 119.800 0.036 0.000 2.084 116 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 116 Q C 2.363 178.279 176.000 -0.139 0.000 0.978 116 Q CA 2.169 57.917 55.803 -0.092 0.000 0.844 116 Q CB -0.619 28.061 28.738 -0.096 0.000 0.898 116 Q HN 0.319 nan 8.270 nan 0.000 0.426 117 L N 0.178 121.344 121.223 -0.095 0.000 2.017 117 L HA -0.171 4.170 4.340 0.001 0.000 0.208 117 L C 1.877 178.658 176.870 -0.148 0.000 1.073 117 L CA 1.708 56.480 54.840 -0.113 0.000 0.745 117 L CB -0.322 41.690 42.059 -0.078 0.000 0.894 117 L HN 0.175 nan 8.230 nan 0.000 0.432 118 L N -0.853 120.279 121.223 -0.152 0.000 2.217 118 L HA -0.126 4.214 4.340 0.001 0.000 0.211 118 L C 2.596 179.288 176.870 -0.296 0.000 1.107 118 L CA 0.772 55.504 54.840 -0.181 0.000 0.783 118 L CB -0.387 41.617 42.059 -0.092 0.000 0.919 118 L HN 0.406 nan 8.230 nan 0.000 0.442 119 Q N 0.143 119.699 119.800 -0.407 0.000 2.046 119 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 119 Q C 2.131 177.923 176.000 -0.346 0.000 0.975 119 Q CA 1.881 57.438 55.803 -0.410 0.000 0.836 119 Q CB -0.436 28.021 28.738 -0.467 0.000 0.896 119 Q HN 0.383 nan 8.270 nan 0.000 0.428 120 G N -0.030 108.588 108.800 -0.304 0.000 2.394 120 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 120 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 120 G C 1.319 176.099 174.900 -0.200 0.000 1.165 120 G CA 0.688 45.570 45.100 -0.364 0.000 0.784 120 G HN 0.376 nan 8.290 nan 0.000 0.535 121 L N 1.131 122.241 121.223 -0.188 0.000 2.093 121 L HA 0.244 4.585 4.340 0.001 0.000 0.208 121 L C 3.035 179.721 176.870 -0.307 0.000 1.085 121 L CA 1.785 56.479 54.840 -0.244 0.000 0.755 121 L CB -0.333 41.523 42.059 -0.338 0.000 0.904 121 L HN 0.211 nan 8.230 nan 0.000 0.435 122 A N -1.166 121.521 122.820 -0.223 0.000 2.019 122 A HA -0.248 4.072 4.320 0.001 0.000 0.219 122 A C 2.143 179.735 177.584 0.013 0.000 1.164 122 A CA 1.722 53.695 52.037 -0.107 0.000 0.644 122 A CB -0.961 17.989 19.000 -0.084 0.000 0.805 122 A HN 0.526 nan 8.150 nan 0.000 0.449 123 F N 0.225 120.051 119.950 -0.207 0.000 2.149 123 F HA -0.136 4.392 4.527 0.001 0.000 0.294 123 F C 2.510 178.289 175.800 -0.035 0.000 1.095 123 F CA 1.097 59.008 58.000 -0.150 0.000 1.276 123 F CB -0.788 37.994 39.000 -0.363 0.000 1.023 123 F HN 0.315 nan 8.300 nan 0.000 0.480 124 C N 0.323 119.630 119.300 0.012 0.000 2.388 124 C HA -0.276 4.184 4.460 0.001 0.000 0.277 124 C C 2.754 177.819 174.990 0.125 0.000 1.210 124 C CA 1.724 60.782 59.018 0.066 0.000 1.743 124 C CB -1.889 25.998 27.740 0.245 0.000 2.047 124 C HN 0.528 nan 8.230 nan 0.000 0.458 125 H N -0.155 118.909 119.070 -0.010 0.000 2.421 125 H HA -0.161 4.395 4.556 0.001 0.000 0.298 125 H C 2.269 177.578 175.328 -0.031 0.000 1.087 125 H CA 1.427 57.470 56.048 -0.009 0.000 1.330 125 H CB -0.058 29.707 29.762 0.005 0.000 1.388 125 H HN 0.502 nan 8.280 nan 0.000 0.526 126 E N 1.270 121.506 120.200 0.060 0.000 2.106 126 E HA -0.114 4.237 4.350 0.001 0.000 0.192 126 E C 1.411 177.964 176.600 -0.078 0.000 0.984 126 E CA 0.879 57.273 56.400 -0.011 0.000 0.806 126 E CB -0.021 29.669 29.700 -0.016 0.000 0.750 126 E HN 0.313 nan 8.360 nan 0.000 0.458 127 N N 1.104 119.703 118.700 -0.168 0.000 2.434 127 N HA -0.010 4.731 4.740 0.001 0.000 0.196 127 N C -0.605 174.875 175.510 -0.050 0.000 1.183 127 N CA 0.330 53.286 53.050 -0.156 0.000 0.849 127 N CB 0.184 38.501 38.487 -0.284 0.000 0.992 127 N HN 0.173 nan 8.380 nan 0.000 0.460 128 K N 0.441 120.838 120.400 -0.005 0.000 3.257 128 K HA -0.175 4.146 4.320 0.001 0.000 0.270 128 K C -0.744 175.907 176.600 0.086 0.000 0.984 128 K CA 0.603 56.912 56.287 0.037 0.000 0.739 128 K CB -1.561 30.965 32.500 0.043 0.000 1.351 128 K HN 0.308 nan 8.250 nan 0.000 0.463 129 I N 1.435 122.064 120.570 0.099 0.000 2.447 129 I HA 0.298 4.469 4.170 0.001 0.000 0.287 129 I C 0.227 176.465 176.117 0.202 0.000 1.023 129 I CA -0.885 60.515 61.300 0.167 0.000 1.083 129 I CB 1.440 39.530 38.000 0.149 0.000 1.245 129 I HN 0.011 nan 8.210 nan 0.000 0.434 130 L N 5.008 126.322 121.223 0.153 0.000 2.312 130 L HA 0.326 4.667 4.340 0.001 0.000 0.281 130 L C 1.356 178.338 176.870 0.187 0.000 1.070 130 L CA -0.627 54.265 54.840 0.086 0.000 0.805 130 L CB 1.093 43.029 42.059 -0.205 0.000 1.174 130 L HN 0.698 nan 8.230 nan 0.000 0.434 131 H N 3.790 122.921 119.070 0.101 0.000 2.363 131 H HA -0.030 4.527 4.556 0.001 0.000 0.301 131 H C 1.108 176.395 175.328 -0.068 0.000 1.074 131 H CA 1.661 57.671 56.048 -0.063 0.000 1.354 131 H CB 0.490 30.105 29.762 -0.245 0.000 1.397 131 H HN 0.682 nan 8.280 nan 0.000 0.516 132 R N -0.886 119.700 120.500 0.144 0.000 3.746 132 R HA -0.199 4.142 4.340 0.001 0.000 0.465 132 R C -0.364 175.985 176.300 0.082 0.000 0.725 132 R CA 1.480 57.616 56.100 0.060 0.000 1.545 132 R CB -1.350 28.983 30.300 0.056 0.000 2.197 132 R HN 0.382 nan 8.270 nan 0.000 0.438 133 D N 0.166 120.707 120.400 0.235 0.000 2.992 133 D HA 0.227 4.867 4.640 0.001 0.000 0.372 133 D C -0.800 175.508 176.300 0.014 0.000 1.374 133 D CA -0.212 53.861 54.000 0.122 0.000 0.769 133 D CB 0.360 41.202 40.800 0.069 0.000 1.215 133 D HN 0.108 nan 8.370 nan 0.000 0.473 134 L N 2.008 123.135 121.223 -0.159 0.000 2.418 134 L HA 0.287 4.628 4.340 0.001 0.000 0.274 134 L C 0.578 177.216 176.870 -0.387 0.000 1.135 134 L CA 0.427 55.021 54.840 -0.411 0.000 0.870 134 L CB 0.294 42.120 42.059 -0.388 0.000 1.154 134 L HN 0.144 nan 8.230 nan 0.000 0.462 135 K N 2.488 122.598 120.400 -0.484 0.000 2.548 135 K HA 0.491 4.812 4.320 0.001 0.000 0.282 135 K C -2.711 173.585 176.600 -0.506 0.000 1.006 135 K CA -1.713 54.125 56.287 -0.749 0.000 0.892 135 K CB 1.376 33.487 32.500 -0.647 0.000 1.499 135 K HN -0.109 nan 8.250 nan 0.000 0.433 136 P HA -0.245 nan 4.420 nan 0.000 0.220 136 P C 1.226 178.398 177.300 -0.214 0.000 1.148 136 P CA 1.391 64.330 63.100 -0.267 0.000 0.803 136 P CB 0.151 31.765 31.700 -0.144 0.000 0.782 137 Q N 0.175 119.860 119.800 -0.193 0.000 2.084 137 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 137 Q C 1.405 177.298 176.000 -0.178 0.000 0.978 137 Q CA 1.768 57.477 55.803 -0.157 0.000 0.844 137 Q CB -1.356 27.305 28.738 -0.128 0.000 0.898 137 Q HN 0.114 nan 8.270 nan 0.000 0.426 138 N N 0.193 118.767 118.700 -0.210 0.000 2.515 138 N HA 0.068 4.809 4.740 0.001 0.000 0.191 138 N C -0.594 174.768 175.510 -0.246 0.000 1.182 138 N CA 0.492 53.413 53.050 -0.215 0.000 0.879 138 N CB 0.243 38.587 38.487 -0.238 0.000 0.984 138 N HN 0.348 nan 8.380 nan 0.000 0.453 139 L N 1.507 122.579 121.223 -0.252 0.000 2.506 139 L HA 0.347 4.688 4.340 0.001 0.000 0.247 139 L C -0.556 176.152 176.870 -0.269 0.000 1.141 139 L CA -0.610 54.070 54.840 -0.267 0.000 0.973 139 L CB 0.298 42.176 42.059 -0.302 0.000 1.319 139 L HN -0.179 nan 8.230 nan 0.000 0.455 140 L N 2.589 123.679 121.223 -0.222 0.000 2.452 140 L HA 0.336 4.677 4.340 0.001 0.000 0.267 140 L C -0.027 176.698 176.870 -0.241 0.000 1.188 140 L CA 0.469 55.178 54.840 -0.217 0.000 0.821 140 L CB 0.729 42.673 42.059 -0.191 0.000 1.102 140 L HN 0.291 nan 8.230 nan 0.000 0.470 141 I N 1.907 122.335 120.570 -0.236 0.000 2.500 141 I HA 0.254 4.424 4.170 0.001 0.000 0.286 141 I C -0.602 175.429 176.117 -0.144 0.000 1.063 141 I CA -0.842 60.323 61.300 -0.225 0.000 1.062 141 I CB 1.583 39.379 38.000 -0.340 0.000 1.223 141 I HN 0.705 nan 8.210 nan 0.000 0.435 142 N N 5.673 124.314 118.700 -0.097 0.000 2.381 142 N HA 0.125 4.866 4.740 0.001 0.000 0.254 142 N C 0.537 176.047 175.510 0.001 0.000 1.264 142 N CA -0.425 52.591 53.050 -0.058 0.000 0.942 142 N CB 0.770 39.245 38.487 -0.021 0.000 1.190 142 N HN 0.420 nan 8.380 nan 0.000 0.495 143 K N -0.671 119.746 120.400 0.027 0.000 2.442 143 K HA -0.053 4.267 4.320 0.001 0.000 0.199 143 K C 0.601 177.240 176.600 0.066 0.000 1.044 143 K CA 0.943 57.264 56.287 0.056 0.000 0.941 143 K CB -0.015 32.519 32.500 0.058 0.000 0.759 143 K HN 0.477 nan 8.250 nan 0.000 0.472 144 R N -1.019 119.518 120.500 0.062 0.000 2.427 144 R HA 0.089 4.429 4.340 0.001 0.000 0.262 144 R C 0.767 177.121 176.300 0.089 0.000 0.943 144 R CA 0.457 56.598 56.100 0.069 0.000 1.081 144 R CB 0.898 31.236 30.300 0.064 0.000 1.166 144 R HN 0.247 nan 8.270 nan 0.000 0.534 145 G N 1.375 110.232 108.800 0.095 0.000 2.159 145 G HA2 -0.322 3.639 3.960 0.001 0.000 0.256 145 G HA3 -0.322 3.639 3.960 0.001 0.000 0.256 145 G C -0.035 174.958 174.900 0.156 0.000 0.977 145 G CA -0.078 45.107 45.100 0.141 0.000 0.652 145 G HN 0.364 nan 8.290 nan 0.000 0.531 146 Q N -0.605 119.241 119.800 0.077 0.000 2.261 146 Q HA 0.675 5.015 4.340 0.001 0.000 0.252 146 Q C 0.101 176.071 176.000 -0.049 0.000 0.915 146 Q CA -0.368 55.449 55.803 0.024 0.000 0.915 146 Q CB 1.976 30.730 28.738 0.026 0.000 1.204 146 Q HN 0.429 nan 8.270 nan 0.000 0.421 147 L N 2.547 123.713 121.223 -0.095 0.000 2.307 147 L HA 0.495 4.836 4.340 0.001 0.000 0.284 147 L C -1.266 175.531 176.870 -0.121 0.000 1.023 147 L CA -0.347 54.377 54.840 -0.193 0.000 0.810 147 L CB 0.804 42.691 42.059 -0.286 0.000 1.231 147 L HN 0.507 nan 8.230 nan 0.000 0.423 148 K N 6.038 126.366 120.400 -0.121 0.000 2.535 148 K HA 0.440 4.760 4.320 0.001 0.000 0.250 148 K C -1.310 175.265 176.600 -0.041 0.000 0.948 148 K CA -0.662 55.598 56.287 -0.045 0.000 0.796 148 K CB 2.066 34.562 32.500 -0.007 0.000 1.216 148 K HN 0.523 nan 8.250 nan 0.000 0.432 149 L N 2.047 123.277 121.223 0.011 0.000 2.525 149 L HA 0.283 4.624 4.340 0.001 0.000 0.278 149 L C 0.789 177.784 176.870 0.209 0.000 1.218 149 L CA 0.097 54.950 54.840 0.023 0.000 0.878 149 L CB -0.097 42.009 42.059 0.079 0.000 1.127 149 L HN 0.793 nan 8.230 nan 0.000 0.492 150 G N 0.621 109.469 108.800 0.081 0.000 2.733 150 G HA2 0.437 4.398 3.960 0.001 0.000 0.288 150 G HA3 0.437 4.398 3.960 0.001 0.000 0.288 150 G C -0.971 173.976 174.900 0.079 0.000 1.373 150 G CA -0.458 44.728 45.100 0.142 0.000 0.895 150 G HN 0.660 nan 8.290 nan 0.000 0.479 151 D N -1.705 118.722 120.400 0.043 0.000 3.508 151 D HA -0.186 4.455 4.640 0.001 0.000 0.232 151 D C -0.485 175.774 176.300 -0.068 0.000 1.131 151 D CA 0.335 54.329 54.000 -0.010 0.000 1.040 151 D CB -1.095 39.662 40.800 -0.072 0.000 0.879 151 D HN 0.262 nan 8.370 nan 0.000 0.407 152 F N 1.152 121.055 119.950 -0.079 0.000 2.974 152 F HA 0.418 4.946 4.527 0.001 0.000 0.292 152 F C 2.065 177.790 175.800 -0.124 0.000 1.209 152 F CA 0.108 57.989 58.000 -0.197 0.000 1.366 152 F CB 0.405 39.366 39.000 -0.066 0.000 1.033 152 F HN 0.363 nan 8.300 nan 0.000 0.516 153 G N 0.003 108.799 108.800 -0.007 0.000 2.402 153 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 153 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 153 G C 1.439 176.310 174.900 -0.048 0.000 1.162 153 G CA 0.487 45.572 45.100 -0.025 0.000 0.777 153 G HN 0.422 nan 8.290 nan 0.000 0.539 154 L N 0.790 121.962 121.223 -0.085 0.000 2.607 154 L HA 0.407 4.748 4.340 0.001 0.000 0.228 154 L C 1.615 178.480 176.870 -0.008 0.000 1.123 154 L CA -0.439 54.377 54.840 -0.040 0.000 0.890 154 L CB 0.084 42.123 42.059 -0.033 0.000 1.103 154 L HN 0.202 nan 8.230 nan 0.000 0.468 155 A N 0.901 123.695 122.820 -0.043 0.000 2.366 155 A HA 0.500 4.820 4.320 0.001 0.000 0.249 155 A C 0.145 177.822 177.584 0.155 0.000 1.084 155 A CA 0.031 52.098 52.037 0.050 0.000 0.794 155 A CB 0.476 19.551 19.000 0.125 0.000 1.034 155 A HN 0.324 nan 8.150 nan 0.000 0.491 156 R N 0.273 120.924 120.500 0.252 0.000 2.698 156 R HA 0.553 4.893 4.340 0.001 0.000 0.275 156 R C -0.869 175.607 176.300 0.292 0.000 1.001 156 R CA -0.391 55.860 56.100 0.252 0.000 0.896 156 R CB 1.859 32.313 30.300 0.257 0.000 1.218 156 R HN 0.936 nan 8.270 nan 0.000 0.462 157 A N 3.683 126.598 122.820 0.157 0.000 2.544 157 A HA 0.199 4.520 4.320 0.001 0.000 0.301 157 A C -0.041 177.614 177.584 0.119 0.000 1.368 157 A CA -0.148 51.968 52.037 0.132 0.000 1.045 157 A CB -0.513 18.520 19.000 0.054 0.000 1.129 157 A HN 0.689 nan 8.150 nan 0.000 0.540 158 F N 1.953 121.904 119.950 0.003 0.000 2.748 158 F HA 0.081 4.608 4.527 0.001 0.000 0.299 158 F C 2.181 177.966 175.800 -0.026 0.000 1.154 158 F CA 1.109 59.099 58.000 -0.017 0.000 1.446 158 F CB 0.075 39.062 39.000 -0.021 0.000 1.112 158 F HN 0.617 nan 8.300 nan 0.000 0.584 159 G N 0.001 108.865 108.800 0.106 0.000 2.708 159 G HA2 -0.045 3.916 3.960 0.001 0.000 0.210 159 G HA3 -0.045 3.916 3.960 0.001 0.000 0.210 159 G C 0.787 175.684 174.900 -0.005 0.000 1.141 159 G CA 0.152 45.276 45.100 0.041 0.000 0.788 159 G HN 0.118 nan 8.290 nan 0.000 0.531 160 I N 2.011 122.556 120.570 -0.042 0.000 2.371 160 I HA 0.224 4.394 4.170 0.001 0.000 0.282 160 I C -2.250 173.785 176.117 -0.137 0.000 1.031 160 I CA -2.845 58.410 61.300 -0.076 0.000 1.180 160 I CB 1.257 39.214 38.000 -0.072 0.000 1.336 160 I HN -0.119 nan 8.210 nan 0.000 0.467 161 P HA 0.058 nan 4.420 nan 0.000 0.244 161 P C -0.018 177.193 177.300 -0.148 0.000 1.723 161 P CA 0.189 63.212 63.100 -0.128 0.000 1.110 161 P CB -0.093 31.562 31.700 -0.075 0.000 1.972 162 V N -0.522 119.263 119.914 -0.215 0.000 2.837 162 V HA 0.447 4.567 4.120 0.001 0.000 0.310 162 V C 0.396 176.354 176.094 -0.226 0.000 1.059 162 V CA -1.171 61.020 62.300 -0.181 0.000 1.004 162 V CB 1.270 32.999 31.823 -0.156 0.000 1.045 162 V HN 0.121 nan 8.190 nan 0.000 0.465 163 N N 2.314 120.920 118.700 -0.158 0.000 2.452 163 N HA 0.092 4.832 4.740 0.001 0.000 0.266 163 N C 0.103 175.393 175.510 -0.367 0.000 1.209 163 N CA 0.400 53.300 53.050 -0.249 0.000 0.929 163 N CB 1.168 39.557 38.487 -0.163 0.000 1.063 163 N HN 1.021 nan 8.380 nan 0.000 0.472 164 T N 2.325 116.588 114.554 -0.486 0.000 2.817 164 T HA 0.470 4.821 4.350 0.001 0.000 0.293 164 T C -0.633 173.712 174.700 -0.592 0.000 0.964 164 T CA -0.304 61.550 62.100 -0.412 0.000 1.085 164 T CB -0.146 68.520 68.868 -0.338 0.000 0.921 164 T HN 0.215 nan 8.240 nan 0.000 0.502 165 F N 2.510 122.459 119.950 -0.002 0.000 2.540 165 F HA 0.515 5.043 4.527 0.001 0.000 0.317 165 F C 0.798 176.667 175.800 0.114 0.000 1.104 165 F CA -0.970 57.056 58.000 0.044 0.000 0.913 165 F CB 2.243 41.255 39.000 0.020 0.000 1.170 165 F HN 0.529 nan 8.300 nan 0.000 0.450 166 S N 0.621 116.510 115.700 0.315 0.000 2.634 166 S HA 0.594 5.065 4.470 0.001 0.000 0.261 166 S C -0.363 174.348 174.600 0.185 0.000 1.271 166 S CA -0.644 57.718 58.200 0.269 0.000 0.985 166 S CB 1.125 64.466 63.200 0.235 0.000 0.968 166 S HN 0.558 nan 8.310 nan 0.000 0.568 167 S N 0.574 116.352 115.700 0.130 0.000 2.568 167 S HA 0.310 4.780 4.470 0.001 0.000 0.293 167 S C -0.795 173.835 174.600 0.050 0.000 1.089 167 S CA -0.825 57.423 58.200 0.081 0.000 0.945 167 S CB 1.342 64.583 63.200 0.068 0.000 1.077 167 S HN 0.647 nan 8.310 nan 0.000 0.485 168 E N 1.697 121.916 120.200 0.033 0.000 2.366 168 E HA 0.282 4.632 4.350 0.001 0.000 0.266 168 E C -0.305 176.300 176.600 0.008 0.000 1.015 168 E CA -0.192 56.219 56.400 0.018 0.000 0.906 168 E CB 0.490 30.197 29.700 0.011 0.000 0.979 168 E HN 0.422 nan 8.360 nan 0.000 0.443 169 V N 0.506 120.421 119.914 0.001 0.000 2.960 169 V HA 0.281 4.402 4.120 0.001 0.000 0.315 169 V C 0.984 177.059 176.094 -0.032 0.000 1.087 169 V CA -0.737 61.556 62.300 -0.012 0.000 0.982 169 V CB 1.398 33.217 31.823 -0.006 0.000 1.039 169 V HN 0.541 nan 8.190 nan 0.000 0.437 170 V N -0.499 119.383 119.914 -0.053 0.000 2.548 170 V HA 0.167 4.287 4.120 0.001 0.000 0.249 170 V C 0.943 176.957 176.094 -0.134 0.000 1.055 170 V CA 1.710 63.963 62.300 -0.079 0.000 1.065 170 V CB -1.047 30.726 31.823 -0.083 0.000 0.681 170 V HN 1.260 nan 8.190 nan 0.000 0.462 171 T N -2.726 111.724 114.554 -0.174 0.000 2.896 171 T HA 0.697 5.047 4.350 0.001 0.000 0.297 171 T C -0.138 174.477 174.700 -0.141 0.000 1.108 171 T CA -0.587 61.334 62.100 -0.299 0.000 1.004 171 T CB 2.119 70.542 68.868 -0.742 0.000 1.159 171 T HN 0.062 nan 8.240 nan 0.000 0.499 172 L N 0.048 121.228 121.223 -0.072 0.000 2.766 172 L HA 0.275 4.616 4.340 0.001 0.000 0.242 172 L C 1.310 178.289 176.870 0.183 0.000 1.136 172 L CA -0.545 54.337 54.840 0.069 0.000 0.933 172 L CB -0.058 42.044 42.059 0.071 0.000 1.241 172 L HN 0.673 nan 8.230 nan 0.000 0.522 173 W N -0.201 121.051 121.300 -0.080 0.000 2.424 173 W HA -0.150 4.511 4.660 0.001 0.000 0.264 173 W C 1.274 177.534 176.519 -0.432 0.000 1.229 173 W CA 0.492 57.650 57.345 -0.312 0.000 1.208 173 W CB -1.015 28.082 29.460 -0.604 0.000 1.127 173 W HN 0.267 nan 8.180 nan 0.000 0.588 174 Y N -1.235 119.267 120.300 0.337 0.000 2.557 174 Y HA 0.304 4.855 4.550 0.001 0.000 0.247 174 Y C 1.247 177.345 175.900 0.331 0.000 1.164 174 Y CA -0.815 57.464 58.100 0.297 0.000 1.218 174 Y CB -0.182 38.371 38.460 0.155 0.000 1.210 174 Y HN -0.434 nan 8.280 nan 0.000 0.529 175 R N 1.834 122.508 120.500 0.290 0.000 2.340 175 R HA 0.488 4.829 4.340 0.001 0.000 0.300 175 R C 0.204 176.369 176.300 -0.224 0.000 1.069 175 R CA -0.229 55.914 56.100 0.070 0.000 0.984 175 R CB 0.936 31.228 30.300 -0.014 0.000 1.003 175 R HN 0.234 nan 8.270 nan 0.000 0.459 176 A N 6.154 128.708 122.820 -0.443 0.000 2.511 176 A HA 0.136 4.456 4.320 0.001 0.000 0.242 176 A C -1.185 175.940 177.584 -0.764 0.000 1.069 176 A CA -0.976 50.464 52.037 -0.995 0.000 0.763 176 A CB 0.090 18.770 19.000 -0.534 0.000 1.001 176 A HN 0.499 nan 8.150 nan 0.000 0.498 177 P HA -0.212 nan 4.420 nan 0.000 0.216 177 P C 0.791 177.981 177.300 -0.184 0.000 1.150 177 P CA 1.683 64.471 63.100 -0.521 0.000 0.837 177 P CB -0.051 31.365 31.700 -0.474 0.000 0.786 178 D N 0.237 120.576 120.400 -0.101 0.000 2.117 178 D HA -0.101 4.539 4.640 0.001 0.000 0.198 178 D C 1.909 178.226 176.300 0.029 0.000 0.982 178 D CA 0.979 55.035 54.000 0.092 0.000 0.828 178 D CB -1.202 39.734 40.800 0.227 0.000 0.967 178 D HN 0.046 nan 8.370 nan 0.000 0.464 179 V N 1.440 121.310 119.914 -0.073 0.000 2.287 179 V HA -0.244 3.876 4.120 0.001 0.000 0.248 179 V C 2.833 178.908 176.094 -0.031 0.000 1.053 179 V CA 1.399 63.662 62.300 -0.061 0.000 1.027 179 V CB -0.718 30.957 31.823 -0.247 0.000 0.646 179 V HN 0.176 nan 8.190 nan 0.000 0.447 180 L N -1.148 120.022 121.223 -0.089 0.000 2.456 180 L HA -0.069 4.272 4.340 0.001 0.000 0.224 180 L C 2.033 178.895 176.870 -0.014 0.000 1.148 180 L CA 1.179 55.981 54.840 -0.063 0.000 0.825 180 L CB -0.411 41.572 42.059 -0.125 0.000 0.937 180 L HN 0.324 nan 8.230 nan 0.000 0.450 181 M N -0.697 118.912 119.600 0.016 0.000 2.493 181 M HA 0.220 4.701 4.480 0.001 0.000 0.244 181 M C 1.200 177.540 176.300 0.066 0.000 1.182 181 M CA 0.367 55.702 55.300 0.057 0.000 0.981 181 M CB 0.507 33.164 32.600 0.095 0.000 1.551 181 M HN 0.315 nan 8.290 nan 0.000 0.476 182 G N 0.297 109.137 108.800 0.066 0.000 2.176 182 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 182 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 182 G C 0.292 175.247 174.900 0.092 0.000 0.979 182 G CA 0.368 45.515 45.100 0.079 0.000 0.641 182 G HN 0.515 nan 8.290 nan 0.000 0.530 183 S N -0.102 115.667 115.700 0.116 0.000 2.563 183 S HA 0.349 4.819 4.470 0.001 0.000 0.294 183 S C 1.331 176.013 174.600 0.137 0.000 1.279 183 S CA 0.811 59.091 58.200 0.134 0.000 1.069 183 S CB 0.268 63.586 63.200 0.197 0.000 0.828 183 S HN 0.492 nan 8.310 nan 0.000 0.497 184 R N 2.193 122.686 120.500 -0.012 0.000 2.629 184 R HA 0.128 4.468 4.340 0.001 0.000 0.408 184 R C 0.669 176.813 176.300 -0.259 0.000 1.057 184 R CA 0.417 56.408 56.100 -0.182 0.000 1.119 184 R CB 0.424 30.589 30.300 -0.226 0.000 1.403 184 R HN 0.784 nan 8.270 nan 0.000 0.576 185 T N -2.864 111.594 114.554 -0.161 0.000 3.231 185 T HA 0.120 4.470 4.350 0.001 0.000 0.292 185 T C 0.316 174.975 174.700 -0.069 0.000 1.001 185 T CA -0.657 61.370 62.100 -0.122 0.000 0.920 185 T CB -0.389 68.451 68.868 -0.047 0.000 1.140 185 T HN 0.231 nan 8.240 nan 0.000 0.525 186 Y N 0.785 121.100 120.300 0.024 0.000 2.597 186 Y HA 0.648 5.199 4.550 0.001 0.000 0.336 186 Y C 0.827 176.668 175.900 -0.098 0.000 1.216 186 Y CA -0.863 57.217 58.100 -0.034 0.000 1.463 186 Y CB 0.376 38.800 38.460 -0.058 0.000 1.303 186 Y HN 0.121 nan 8.280 nan 0.000 0.576 187 S N 0.647 116.385 115.700 0.065 0.000 2.638 187 S HA 0.128 4.598 4.470 0.001 0.000 0.256 187 S C 1.326 175.809 174.600 -0.194 0.000 1.089 187 S CA -0.091 58.052 58.200 -0.095 0.000 1.020 187 S CB 0.941 64.107 63.200 -0.056 0.000 1.252 187 S HN 0.868 nan 8.310 nan 0.000 0.542 188 T N 1.363 115.759 114.554 -0.264 0.000 3.077 188 T HA -0.047 4.304 4.350 0.001 0.000 0.269 188 T C 1.612 176.161 174.700 -0.251 0.000 1.146 188 T CA 1.628 63.454 62.100 -0.457 0.000 1.091 188 T CB -0.823 67.742 68.868 -0.505 0.000 0.892 188 T HN 0.589 nan 8.240 nan 0.000 0.533 189 S N -0.080 115.558 115.700 -0.104 0.000 2.562 189 S HA 0.131 4.601 4.470 0.001 0.000 0.221 189 S C 1.917 176.515 174.600 -0.002 0.000 0.975 189 S CA -0.019 58.170 58.200 -0.018 0.000 0.918 189 S CB -0.481 62.706 63.200 -0.021 0.000 0.772 189 S HN 0.636 nan 8.310 nan 0.000 0.531 190 I N 1.739 122.267 120.570 -0.070 0.000 2.315 190 I HA -0.168 4.003 4.170 0.001 0.000 0.248 190 I C 1.165 177.292 176.117 0.018 0.000 1.117 190 I CA 1.610 62.843 61.300 -0.112 0.000 1.404 190 I CB -0.108 37.685 38.000 -0.346 0.000 1.071 190 I HN 0.155 nan 8.210 nan 0.000 0.419 191 D N 0.591 121.033 120.400 0.070 0.000 2.277 191 D HA -0.069 4.571 4.640 0.001 0.000 0.208 191 D C 2.125 178.493 176.300 0.113 0.000 0.962 191 D CA 0.771 54.846 54.000 0.126 0.000 0.865 191 D CB 0.107 41.065 40.800 0.263 0.000 0.939 191 D HN 0.312 nan 8.370 nan 0.000 0.510 192 I N 0.090 120.742 120.570 0.137 0.000 2.353 192 I HA -0.163 4.007 4.170 0.001 0.000 0.248 192 I C 2.320 178.486 176.117 0.083 0.000 1.119 192 I CA 0.502 61.854 61.300 0.086 0.000 1.417 192 I CB -0.981 37.066 38.000 0.079 0.000 1.078 192 I HN 0.254 nan 8.210 nan 0.000 0.421 193 W N 2.387 123.666 121.300 -0.035 0.000 2.333 193 W HA -0.254 4.406 4.660 0.001 0.000 0.316 193 W C 2.475 179.012 176.519 0.030 0.000 1.215 193 W CA 1.973 59.302 57.345 -0.026 0.000 1.278 193 W CB -0.309 29.118 29.460 -0.054 0.000 1.154 193 W HN 0.093 nan 8.180 nan 0.000 0.486 194 S N 0.368 116.189 115.700 0.202 0.000 2.400 194 S HA -0.234 4.237 4.470 0.001 0.000 0.232 194 S C 1.812 176.425 174.600 0.022 0.000 1.025 194 S CA 1.641 59.934 58.200 0.154 0.000 0.993 194 S CB -0.932 62.343 63.200 0.124 0.000 0.808 194 S HN 0.348 nan 8.310 nan 0.000 0.478 195 C N 1.268 120.552 119.300 -0.026 0.000 2.440 195 C HA 0.022 4.483 4.460 0.001 0.000 0.278 195 C C 2.900 177.843 174.990 -0.078 0.000 1.295 195 C CA 0.531 59.524 59.018 -0.042 0.000 1.738 195 C CB -1.689 26.036 27.740 -0.025 0.000 1.987 195 C HN 0.730 nan 8.230 nan 0.000 0.492 196 G N -1.149 107.538 108.800 -0.189 0.000 2.448 196 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 196 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 196 G C 1.449 176.196 174.900 -0.256 0.000 1.135 196 G CA 1.305 46.235 45.100 -0.283 0.000 0.784 196 G HN 0.582 nan 8.290 nan 0.000 0.543 197 C N 0.538 119.719 119.300 -0.198 0.000 2.505 197 C HA 0.196 4.657 4.460 0.001 0.000 0.279 197 C C 2.719 177.766 174.990 0.095 0.000 1.316 197 C CA -0.191 58.795 59.018 -0.053 0.000 1.720 197 C CB -0.634 27.170 27.740 0.107 0.000 2.050 197 C HN 0.382 nan 8.230 nan 0.000 0.493 198 I N 1.171 121.815 120.570 0.124 0.000 2.194 198 I HA -0.188 3.982 4.170 0.001 0.000 0.246 198 I C 2.480 178.632 176.117 0.058 0.000 1.093 198 I CA 1.565 62.913 61.300 0.080 0.000 1.355 198 I CB -1.224 36.763 38.000 -0.021 0.000 1.046 198 I HN 0.303 nan 8.210 nan 0.000 0.413 199 L N 1.572 122.809 121.223 0.023 0.000 2.005 199 L HA -0.077 4.264 4.340 0.001 0.000 0.207 199 L C 2.661 179.519 176.870 -0.020 0.000 1.072 199 L CA 2.220 57.078 54.840 0.029 0.000 0.744 199 L CB -1.027 41.033 42.059 0.002 0.000 0.895 199 L HN 0.172 nan 8.230 nan 0.000 0.433 200 A N -0.769 121.995 122.820 -0.093 0.000 1.908 200 A HA -0.293 4.027 4.320 0.001 0.000 0.218 200 A C 2.280 179.812 177.584 -0.086 0.000 1.181 200 A CA 1.872 53.826 52.037 -0.139 0.000 0.627 200 A CB -0.819 18.038 19.000 -0.239 0.000 0.818 200 A HN 0.615 nan 8.150 nan 0.000 0.445 201 E N -0.513 119.663 120.200 -0.039 0.000 2.033 201 E HA -0.252 4.099 4.350 0.001 0.000 0.199 201 E C 2.073 178.700 176.600 0.045 0.000 1.011 201 E CA 1.993 58.401 56.400 0.014 0.000 0.815 201 E CB -0.257 29.506 29.700 0.106 0.000 0.755 201 E HN 0.641 nan 8.360 nan 0.000 0.451 202 M N 0.002 119.649 119.600 0.078 0.000 2.202 202 M HA -0.180 4.301 4.480 0.001 0.000 0.262 202 M C 2.253 178.614 176.300 0.102 0.000 1.063 202 M CA 1.231 56.605 55.300 0.124 0.000 1.097 202 M CB -0.233 32.474 32.600 0.177 0.000 1.382 202 M HN 0.263 nan 8.290 nan 0.000 0.413 203 I N -0.423 120.181 120.570 0.057 0.000 2.233 203 I HA -0.232 3.938 4.170 0.001 0.000 0.243 203 I C 2.617 178.747 176.117 0.023 0.000 1.093 203 I CA 1.816 63.136 61.300 0.034 0.000 1.380 203 I CB -0.459 37.529 38.000 -0.020 0.000 1.067 203 I HN 0.430 nan 8.210 nan 0.000 0.413 204 T N -3.015 111.538 114.554 -0.003 0.000 3.021 204 T HA 0.339 4.690 4.350 0.001 0.000 0.245 204 T C 1.600 176.311 174.700 0.018 0.000 1.028 204 T CA 0.796 62.895 62.100 -0.003 0.000 1.139 204 T CB 0.735 69.555 68.868 -0.080 0.000 0.884 204 T HN 0.457 nan 8.240 nan 0.000 0.457 205 G N 2.229 111.036 108.800 0.012 0.000 2.491 205 G HA2 -0.148 3.812 3.960 0.001 0.000 0.203 205 G HA3 -0.148 3.812 3.960 0.001 0.000 0.203 205 G C 0.058 174.960 174.900 0.004 0.000 1.052 205 G CA -0.069 45.047 45.100 0.026 0.000 0.675 205 G HN 0.934 nan 8.290 nan 0.000 0.504 206 K N 1.895 122.266 120.400 -0.049 0.000 2.098 206 K HA 0.657 4.977 4.320 0.001 0.000 0.258 206 K C -2.847 173.660 176.600 -0.156 0.000 0.973 206 K CA -1.898 54.328 56.287 -0.101 0.000 0.898 206 K CB 2.601 35.014 32.500 -0.144 0.000 1.057 206 K HN 0.162 nan 8.250 nan 0.000 0.447 207 P HA -0.050 nan 4.420 nan 0.000 0.268 207 P C 0.414 177.455 177.300 -0.432 0.000 1.205 207 P CA -0.411 62.525 63.100 -0.273 0.000 0.771 207 P CB 0.685 32.124 31.700 -0.434 0.000 0.858 208 L N 2.979 123.912 121.223 -0.484 0.000 2.093 208 L HA 0.057 4.398 4.340 0.001 0.000 0.208 208 L C 0.764 177.004 176.870 -1.050 0.000 1.085 208 L CA 1.739 56.090 54.840 -0.814 0.000 0.755 208 L CB -0.729 40.725 42.059 -1.007 0.000 0.904 208 L HN 0.271 nan 8.230 nan 0.000 0.435 209 F N 0.063 119.824 119.950 -0.316 0.000 2.531 209 F HA 0.376 4.904 4.527 0.001 0.000 0.333 209 F C -2.054 173.431 175.800 -0.526 0.000 1.292 209 F CA -1.811 56.016 58.000 -0.289 0.000 1.184 209 F CB 0.315 39.248 39.000 -0.112 0.000 1.426 209 F HN -0.051 nan 8.300 nan 0.000 0.559 210 P HA 0.131 nan 4.420 nan 0.000 0.226 210 P C 0.785 177.754 177.300 -0.551 0.000 1.783 210 P CA 0.203 62.569 63.100 -1.223 0.000 0.980 210 P CB 0.174 31.280 31.700 -0.989 0.000 1.967 211 G N 0.278 108.959 108.800 -0.199 0.000 2.606 211 G HA2 0.228 4.188 3.960 0.001 0.000 0.252 211 G HA3 0.228 4.188 3.960 0.001 0.000 0.252 211 G C 0.665 175.708 174.900 0.240 0.000 1.206 211 G CA -0.119 45.023 45.100 0.069 0.000 0.861 211 G HN 0.131 nan 8.290 nan 0.000 0.561 212 T N -0.130 114.513 114.554 0.149 0.000 3.000 212 T HA 0.141 4.491 4.350 0.001 0.000 0.248 212 T C 0.510 175.274 174.700 0.107 0.000 1.034 212 T CA 0.730 62.919 62.100 0.148 0.000 1.060 212 T CB -0.044 68.878 68.868 0.090 0.000 0.983 212 T HN 0.823 nan 8.240 nan 0.000 0.482 213 N N 0.145 118.892 118.700 0.079 0.000 3.020 213 N HA 0.199 4.940 4.740 0.001 0.000 0.248 213 N C -0.169 175.359 175.510 0.029 0.000 1.480 213 N CA -0.489 52.590 53.050 0.049 0.000 0.874 213 N CB 0.436 38.944 38.487 0.034 0.000 1.433 213 N HN -0.172 nan 8.380 nan 0.000 0.530 214 D N -0.184 120.225 120.400 0.016 0.000 2.157 214 D HA -0.292 4.349 4.640 0.001 0.000 0.191 214 D C 0.864 177.153 176.300 -0.018 0.000 1.004 214 D CA 1.848 55.847 54.000 -0.003 0.000 0.854 214 D CB -0.202 40.599 40.800 0.002 0.000 0.936 214 D HN 0.668 nan 8.370 nan 0.000 0.446 215 E N 0.775 120.972 120.200 -0.006 0.000 2.028 215 E HA -0.134 4.217 4.350 0.001 0.000 0.191 215 E C 2.088 178.677 176.600 -0.019 0.000 0.988 215 E CA 1.167 57.562 56.400 -0.008 0.000 0.799 215 E CB -0.180 29.523 29.700 0.004 0.000 0.755 215 E HN 0.484 nan 8.360 nan 0.000 0.447 216 E N -0.242 119.955 120.200 -0.006 0.000 2.077 216 E HA -0.284 4.066 4.350 0.001 0.000 0.193 216 E C 2.019 178.602 176.600 -0.029 0.000 0.989 216 E CA 1.207 57.604 56.400 -0.005 0.000 0.800 216 E CB -0.010 29.699 29.700 0.016 0.000 0.746 216 E HN 0.071 nan 8.360 nan 0.000 0.452 217 Q N 0.678 120.460 119.800 -0.029 0.000 2.061 217 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 217 Q C 2.135 178.014 176.000 -0.202 0.000 0.984 217 Q CA 1.647 57.416 55.803 -0.058 0.000 0.846 217 Q CB -0.336 28.387 28.738 -0.025 0.000 0.902 217 Q HN 0.385 nan 8.270 nan 0.000 0.421 218 L N 0.145 121.210 121.223 -0.264 0.000 1.989 218 L HA -0.234 4.107 4.340 0.001 0.000 0.211 218 L C 2.569 179.073 176.870 -0.611 0.000 1.071 218 L CA 1.844 56.358 54.840 -0.543 0.000 0.749 218 L CB -0.509 41.325 42.059 -0.374 0.000 0.890 218 L HN 0.259 nan 8.230 nan 0.000 0.431 219 K N 0.199 120.470 120.400 -0.215 0.000 2.074 219 K HA -0.225 4.096 4.320 0.001 0.000 0.209 219 K C 2.085 178.672 176.600 -0.022 0.000 1.048 219 K CA 1.527 57.795 56.287 -0.031 0.000 0.926 219 K CB -0.150 32.365 32.500 0.026 0.000 0.713 219 K HN 0.272 nan 8.250 nan 0.000 0.444 220 L N 0.551 121.751 121.223 -0.039 0.000 2.201 220 L HA -0.162 4.179 4.340 0.001 0.000 0.212 220 L C 2.298 179.269 176.870 0.169 0.000 1.105 220 L CA 0.806 55.689 54.840 0.072 0.000 0.775 220 L CB -0.292 41.825 42.059 0.097 0.000 0.913 220 L HN 0.244 nan 8.230 nan 0.000 0.440 221 I N -0.765 119.728 120.570 -0.128 0.000 2.193 221 I HA -0.280 3.891 4.170 0.001 0.000 0.240 221 I C 2.252 178.413 176.117 0.074 0.000 1.084 221 I CA 1.533 62.680 61.300 -0.255 0.000 1.365 221 I CB -0.306 37.288 38.000 -0.677 0.000 1.064 221 I HN 0.057 nan 8.210 nan 0.000 0.410 222 F N 0.744 120.732 119.950 0.064 0.000 2.269 222 F HA -0.219 4.309 4.527 0.001 0.000 0.301 222 F C 2.036 177.891 175.800 0.092 0.000 1.082 222 F CA 0.305 58.352 58.000 0.078 0.000 1.360 222 F CB -0.397 38.630 39.000 0.046 0.000 1.041 222 F HN 0.134 nan 8.300 nan 0.000 0.512 223 D N 0.448 120.998 120.400 0.251 0.000 2.264 223 D HA -0.086 4.554 4.640 0.001 0.000 0.208 223 D C 2.037 178.434 176.300 0.162 0.000 0.966 223 D CA 1.137 55.239 54.000 0.171 0.000 0.864 223 D CB 0.057 40.928 40.800 0.117 0.000 0.933 223 D HN 0.340 nan 8.370 nan 0.000 0.499 224 I N -0.738 119.963 120.570 0.218 0.000 3.194 224 I HA -0.020 4.151 4.170 0.001 0.000 0.271 224 I C 1.646 177.899 176.117 0.226 0.000 1.150 224 I CA 0.147 61.565 61.300 0.197 0.000 1.440 224 I CB 0.189 38.308 38.000 0.199 0.000 1.276 224 I HN -0.141 nan 8.210 nan 0.000 0.457 225 M N 1.123 120.904 119.600 0.302 0.000 2.595 225 M HA 0.242 4.722 4.480 0.001 0.000 0.248 225 M C 0.925 177.374 176.300 0.248 0.000 1.119 225 M CA 0.439 55.916 55.300 0.296 0.000 1.079 225 M CB -1.065 31.758 32.600 0.372 0.000 1.472 225 M HN 0.319 nan 8.290 nan 0.000 0.501 226 G N 1.199 110.139 108.800 0.234 0.000 2.758 226 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 226 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 226 G C -0.031 174.963 174.900 0.157 0.000 1.389 226 G CA -0.284 44.913 45.100 0.163 0.000 0.845 226 G HN 0.460 nan 8.290 nan 0.000 0.572 227 T N -0.057 114.466 114.554 -0.051 0.000 2.813 227 T HA 0.572 4.922 4.350 0.001 0.000 0.297 227 T C -2.087 172.452 174.700 -0.267 0.000 1.036 227 T CA -0.602 61.221 62.100 -0.461 0.000 1.044 227 T CB 1.068 69.694 68.868 -0.404 0.000 0.993 227 T HN 0.540 nan 8.240 nan 0.000 0.535 228 P HA 0.176 nan 4.420 nan 0.000 0.268 228 P C -0.397 176.924 177.300 0.035 0.000 1.205 228 P CA -0.270 62.843 63.100 0.020 0.000 0.771 228 P CB 0.192 31.812 31.700 -0.134 0.000 0.858 229 N N 2.420 121.228 118.700 0.180 0.000 2.868 229 N HA 0.002 4.743 4.740 0.001 0.000 0.252 229 N C 0.820 176.388 175.510 0.097 0.000 1.130 229 N CA 0.075 53.193 53.050 0.114 0.000 1.026 229 N CB -0.386 38.179 38.487 0.129 0.000 1.335 229 N HN 0.284 nan 8.380 nan 0.000 0.516 230 E N 0.303 120.498 120.200 -0.008 0.000 2.208 230 E HA -0.286 4.064 4.350 0.001 0.000 0.202 230 E C 1.172 177.762 176.600 -0.018 0.000 1.014 230 E CA 1.207 57.561 56.400 -0.075 0.000 0.819 230 E CB 0.101 29.760 29.700 -0.069 0.000 0.735 230 E HN 0.608 nan 8.360 nan 0.000 0.469 231 S N 0.451 116.163 115.700 0.020 0.000 2.344 231 S HA -0.088 4.383 4.470 0.001 0.000 0.217 231 S C 1.279 175.914 174.600 0.057 0.000 1.033 231 S CA 0.807 59.024 58.200 0.028 0.000 1.017 231 S CB 0.032 63.248 63.200 0.026 0.000 0.941 231 S HN 0.154 nan 8.310 nan 0.000 0.430 232 L N 1.007 122.285 121.223 0.092 0.000 2.923 232 L HA 0.317 4.658 4.340 0.001 0.000 0.231 232 L C -0.942 176.060 176.870 0.220 0.000 1.300 232 L CA -0.219 54.688 54.840 0.112 0.000 1.184 232 L CB 0.184 42.287 42.059 0.074 0.000 1.511 232 L HN 0.566 nan 8.230 nan 0.000 0.448 233 W N 1.857 123.140 121.300 -0.029 0.000 1.179 233 W HA 0.181 4.842 4.660 0.001 0.000 0.328 233 W C -2.830 173.647 176.519 -0.070 0.000 1.007 233 W CA -1.220 56.101 57.345 -0.040 0.000 0.812 233 W CB -0.146 29.294 29.460 -0.033 0.000 0.777 233 W HN -0.043 nan 8.180 nan 0.000 0.385 234 P HA -0.007 nan 4.420 nan 0.000 0.233 234 P C 1.746 178.931 177.300 -0.192 0.000 1.167 234 P CA 1.420 64.463 63.100 -0.093 0.000 0.770 234 P CB 0.452 32.133 31.700 -0.031 0.000 0.837 235 S N -0.745 114.897 115.700 -0.097 0.000 2.423 235 S HA -0.080 4.391 4.470 0.001 0.000 0.231 235 S C 1.803 176.195 174.600 -0.346 0.000 1.014 235 S CA 0.502 58.648 58.200 -0.092 0.000 0.965 235 S CB -0.994 62.308 63.200 0.171 0.000 0.785 235 S HN -0.052 nan 8.310 nan 0.000 0.495 236 V N 2.156 121.565 119.914 -0.841 0.000 2.594 236 V HA -0.131 3.989 4.120 0.001 0.000 0.253 236 V C 2.572 178.023 176.094 -1.072 0.000 1.069 236 V CA 2.245 63.870 62.300 -1.125 0.000 1.082 236 V CB -0.947 29.727 31.823 -1.915 0.000 0.680 236 V HN 0.852 nan 8.190 nan 0.000 0.469 237 T N -3.147 110.811 114.554 -0.992 0.000 3.007 237 T HA -0.167 4.183 4.350 0.001 0.000 0.270 237 T C 1.716 176.129 174.700 -0.478 0.000 1.107 237 T CA 1.349 62.842 62.100 -1.011 0.000 1.118 237 T CB -0.367 68.177 68.868 -0.539 0.000 0.889 237 T HN 0.515 nan 8.240 nan 0.000 0.506 238 K N 0.173 120.370 120.400 -0.338 0.000 2.400 238 K HA 0.304 4.624 4.320 0.001 0.000 0.194 238 K C 0.290 176.828 176.600 -0.103 0.000 1.033 238 K CA -0.099 56.090 56.287 -0.162 0.000 1.021 238 K CB -0.012 32.419 32.500 -0.115 0.000 0.808 238 K HN 0.418 nan 8.250 nan 0.000 0.505 239 L N 2.902 124.045 121.223 -0.132 0.000 2.410 239 L HA 0.045 4.385 4.340 0.001 0.000 0.273 239 L C -1.318 175.579 176.870 0.045 0.000 1.144 239 L CA -1.377 53.447 54.840 -0.026 0.000 0.863 239 L CB 0.457 42.502 42.059 -0.023 0.000 1.140 239 L HN -0.052 nan 8.230 nan 0.000 0.463 240 P HA -0.189 nan 4.420 nan 0.000 0.216 240 P C 0.566 177.905 177.300 0.064 0.000 1.153 240 P CA 1.473 64.603 63.100 0.050 0.000 0.858 240 P CB 0.195 31.920 31.700 0.042 0.000 0.789 241 K N -1.278 119.164 120.400 0.071 0.000 2.708 241 K HA 0.070 4.391 4.320 0.001 0.000 0.219 241 K C 0.173 176.822 176.600 0.081 0.000 1.068 241 K CA -0.523 55.800 56.287 0.060 0.000 1.212 241 K CB -0.497 32.033 32.500 0.049 0.000 0.978 241 K HN 0.207 nan 8.250 nan 0.000 0.475 242 Y N 1.105 121.383 120.300 -0.036 0.000 2.319 242 Y HA 0.167 4.717 4.550 0.001 0.000 0.328 242 Y C -0.401 175.464 175.900 -0.057 0.000 1.133 242 Y CA -0.729 57.332 58.100 -0.065 0.000 1.265 242 Y CB 0.632 39.022 38.460 -0.117 0.000 1.218 242 Y HN -0.036 nan 8.280 nan 0.000 0.508 243 N N 7.224 125.420 118.700 -0.840 0.000 2.479 243 N HA 0.397 5.137 4.740 0.001 0.000 0.261 243 N C -2.501 172.393 175.510 -1.026 0.000 0.979 243 N CA -2.590 50.017 53.050 -0.738 0.000 0.930 243 N CB 1.846 40.137 38.487 -0.327 0.000 1.172 243 N HN 0.352 nan 8.380 nan 0.000 0.499 244 P HA 0.116 nan 4.420 nan 0.000 0.241 244 P C -0.456 176.703 177.300 -0.236 0.000 1.191 244 P CA 0.673 63.505 63.100 -0.447 0.000 0.771 244 P CB 0.263 31.862 31.700 -0.168 0.000 0.929 245 N N 0.274 118.836 118.700 -0.230 0.000 2.338 245 N HA 0.151 4.891 4.740 0.001 0.000 0.251 245 N C 0.263 175.698 175.510 -0.124 0.000 1.199 245 N CA -0.186 52.781 53.050 -0.138 0.000 0.879 245 N CB 0.635 39.058 38.487 -0.106 0.000 1.159 245 N HN 0.266 nan 8.380 nan 0.000 0.514 246 I N -0.602 119.874 120.570 -0.157 0.000 2.529 246 I HA 0.126 4.297 4.170 0.001 0.000 0.284 246 I C 0.345 176.408 176.117 -0.091 0.000 1.082 246 I CA -0.696 60.533 61.300 -0.119 0.000 1.406 246 I CB 0.407 38.312 38.000 -0.159 0.000 1.405 246 I HN -0.203 nan 8.210 nan 0.000 0.548 247 Q N 5.622 125.389 119.800 -0.055 0.000 2.242 247 Q HA 0.049 4.389 4.340 0.001 0.000 0.284 247 Q C -0.583 175.389 176.000 -0.047 0.000 1.130 247 Q CA 0.192 55.972 55.803 -0.038 0.000 0.940 247 Q CB 0.206 28.936 28.738 -0.013 0.000 1.146 247 Q HN 0.577 nan 8.270 nan 0.000 0.388 248 Q N 2.726 122.496 119.800 -0.051 0.000 2.313 248 Q HA 0.148 4.489 4.340 0.001 0.000 0.266 248 Q C -0.351 175.634 176.000 -0.026 0.000 0.989 248 Q CA 0.476 56.245 55.803 -0.057 0.000 0.890 248 Q CB 0.790 29.500 28.738 -0.048 0.000 1.200 248 Q HN 0.371 nan 8.270 nan 0.000 0.396 249 R N 3.053 123.540 120.500 -0.022 0.000 2.562 249 R HA 0.440 4.780 4.340 0.001 0.000 0.298 249 R C -2.416 173.900 176.300 0.026 0.000 0.961 249 R CA -1.887 54.223 56.100 0.017 0.000 0.881 249 R CB 1.409 31.742 30.300 0.054 0.000 1.159 249 R HN 0.394 nan 8.270 nan 0.000 0.450 250 P HA 0.157 nan 4.420 nan 0.000 0.279 250 P C -2.503 174.833 177.300 0.060 0.000 1.239 250 P CA -1.533 61.590 63.100 0.037 0.000 0.789 250 P CB 0.259 31.976 31.700 0.029 0.000 0.933 251 P HA 0.114 nan 4.420 nan 0.000 0.264 251 P C -0.189 177.159 177.300 0.079 0.000 1.193 251 P CA 0.170 63.324 63.100 0.091 0.000 0.763 251 P CB 0.606 32.356 31.700 0.083 0.000 0.810 252 R N 2.747 123.303 120.500 0.094 0.000 2.308 252 R HA 0.113 4.454 4.340 0.001 0.000 0.305 252 R C 0.430 176.783 176.300 0.089 0.000 1.053 252 R CA -0.399 55.746 56.100 0.075 0.000 0.957 252 R CB 0.302 30.642 30.300 0.068 0.000 1.022 252 R HN 0.511 nan 8.270 nan 0.000 0.461 253 D N 5.013 125.457 120.400 0.074 0.000 2.401 253 D HA -0.074 4.567 4.640 0.001 0.000 0.254 253 D C 0.974 177.327 176.300 0.088 0.000 1.192 253 D CA 0.071 54.132 54.000 0.102 0.000 0.885 253 D CB 0.901 41.745 40.800 0.073 0.000 1.147 253 D HN 0.514 nan 8.370 nan 0.000 0.478 254 L N 1.992 123.286 121.223 0.119 0.000 2.189 254 L HA -0.213 4.128 4.340 0.001 0.000 0.214 254 L C 2.822 179.659 176.870 -0.054 0.000 1.097 254 L CA 1.084 55.908 54.840 -0.026 0.000 0.764 254 L CB -0.295 41.639 42.059 -0.208 0.000 0.900 254 L HN 0.492 nan 8.230 nan 0.000 0.436 255 R N -0.238 120.255 120.500 -0.011 0.000 2.081 255 R HA -0.235 4.106 4.340 0.001 0.000 0.235 255 R C 2.180 178.474 176.300 -0.009 0.000 1.131 255 R CA 1.545 57.633 56.100 -0.019 0.000 0.960 255 R CB -0.071 30.233 30.300 0.007 0.000 0.856 255 R HN 0.174 nan 8.270 nan 0.000 0.436 256 Q N -0.127 119.676 119.800 0.005 0.000 2.482 256 Q HA -0.009 4.332 4.340 0.001 0.000 0.209 256 Q C 1.274 177.279 176.000 0.008 0.000 0.961 256 Q CA 0.755 56.565 55.803 0.012 0.000 0.945 256 Q CB 0.428 29.177 28.738 0.017 0.000 1.012 256 Q HN 0.243 nan 8.270 nan 0.000 0.515 257 V N -0.988 118.913 119.914 -0.022 0.000 2.672 257 V HA -0.043 4.078 4.120 0.001 0.000 0.242 257 V C 1.778 177.820 176.094 -0.086 0.000 1.059 257 V CA 0.912 63.174 62.300 -0.063 0.000 1.081 257 V CB -0.268 31.493 31.823 -0.104 0.000 0.752 257 V HN 0.230 nan 8.190 nan 0.000 0.472 258 L N -0.639 120.538 121.223 -0.076 0.000 2.116 258 L HA -0.016 4.325 4.340 0.001 0.000 0.200 258 L C 2.556 179.448 176.870 0.037 0.000 1.084 258 L CA 1.132 55.929 54.840 -0.071 0.000 0.766 258 L CB -0.889 41.105 42.059 -0.108 0.000 0.930 258 L HN 0.234 nan 8.230 nan 0.000 0.453 259 Q N 0.848 120.659 119.800 0.019 0.000 2.124 259 Q HA -0.225 4.115 4.340 0.001 0.000 0.215 259 Q C -0.698 175.332 176.000 0.051 0.000 1.015 259 Q CA 2.762 58.581 55.803 0.026 0.000 0.890 259 Q CB -1.503 27.240 28.738 0.008 0.000 0.966 259 Q HN 0.285 nan 8.270 nan 0.000 0.412 260 P HA -0.162 nan 4.420 nan 0.000 0.218 260 P C -0.339 176.847 177.300 -0.191 0.000 1.146 260 P CA 1.746 64.830 63.100 -0.026 0.000 0.820 260 P CB -0.181 31.526 31.700 0.012 0.000 0.778 261 H N -1.490 117.556 119.070 -0.041 0.000 2.481 261 H HA 0.399 4.956 4.556 0.001 0.000 0.273 261 H C 0.154 175.462 175.328 -0.033 0.000 1.145 261 H CA -0.855 55.170 56.048 -0.038 0.000 0.964 261 H CB -0.582 29.150 29.762 -0.050 0.000 1.722 261 H HN 0.005 nan 8.280 nan 0.000 0.573 262 T N -2.061 112.530 114.554 0.062 0.000 3.031 262 T HA 0.206 4.557 4.350 0.001 0.000 0.305 262 T C 0.815 175.525 174.700 0.016 0.000 0.985 262 T CA -0.898 61.224 62.100 0.037 0.000 1.008 262 T CB 1.671 70.555 68.868 0.027 0.000 1.005 262 T HN 0.218 nan 8.240 nan 0.000 0.444 263 K N 2.023 122.432 120.400 0.014 0.000 2.218 263 K HA -0.050 4.271 4.320 0.001 0.000 0.205 263 K C 0.419 177.023 176.600 0.007 0.000 1.046 263 K CA 1.347 57.637 56.287 0.005 0.000 0.933 263 K CB 0.153 32.658 32.500 0.007 0.000 0.728 263 K HN 0.723 nan 8.250 nan 0.000 0.454 264 E N 0.154 120.363 120.200 0.015 0.000 2.212 264 E HA 0.242 4.593 4.350 0.001 0.000 0.270 264 E C -2.549 174.060 176.600 0.014 0.000 0.956 264 E CA -2.663 53.748 56.400 0.017 0.000 0.825 264 E CB 1.410 31.126 29.700 0.028 0.000 1.167 264 E HN -0.072 nan 8.360 nan 0.000 0.400 265 P HA 0.028 nan 4.420 nan 0.000 0.268 265 P C -0.905 176.402 177.300 0.012 0.000 1.204 265 P CA 0.108 63.214 63.100 0.010 0.000 0.768 265 P CB 0.394 32.101 31.700 0.012 0.000 0.842 266 L N 4.055 125.278 121.223 -0.001 0.000 2.268 266 L HA 0.210 4.550 4.340 0.001 0.000 0.289 266 L C 1.150 178.012 176.870 -0.013 0.000 1.064 266 L CA -0.633 54.196 54.840 -0.018 0.000 0.824 266 L CB -0.019 42.012 42.059 -0.047 0.000 1.202 266 L HN 0.439 nan 8.230 nan 0.000 0.433 267 D N 2.557 122.959 120.400 0.003 0.000 2.360 267 D HA 0.013 4.653 4.640 0.001 0.000 0.242 267 D C 1.130 177.431 176.300 0.000 0.000 1.184 267 D CA -0.109 53.904 54.000 0.020 0.000 0.930 267 D CB 1.516 42.352 40.800 0.061 0.000 1.161 267 D HN 0.489 nan 8.370 nan 0.000 0.447 268 G N 0.691 109.507 108.800 0.027 0.000 2.418 268 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 268 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 268 G C 1.378 176.306 174.900 0.046 0.000 1.158 268 G CA 0.357 45.478 45.100 0.036 0.000 0.771 268 G HN 0.518 nan 8.290 nan 0.000 0.545 269 N N 0.379 119.127 118.700 0.081 0.000 2.018 269 N HA -0.131 4.610 4.740 0.001 0.000 0.196 269 N C 2.146 177.614 175.510 -0.070 0.000 1.043 269 N CA 1.359 54.503 53.050 0.157 0.000 0.856 269 N CB -0.571 38.076 38.487 0.267 0.000 1.042 269 N HN 0.226 nan 8.380 nan 0.000 0.423 270 L N 1.171 122.163 121.223 -0.384 0.000 2.051 270 L HA -0.141 4.200 4.340 0.001 0.000 0.214 270 L C 2.096 178.651 176.870 -0.525 0.000 1.076 270 L CA 1.630 55.904 54.840 -0.943 0.000 0.758 270 L CB -0.577 41.087 42.059 -0.657 0.000 0.890 270 L HN 0.142 nan 8.230 nan 0.000 0.433 271 M N -1.246 118.201 119.600 -0.255 0.000 2.193 271 M HA -0.129 4.352 4.480 0.001 0.000 0.265 271 M C 2.083 178.345 176.300 -0.064 0.000 1.071 271 M CA 1.636 56.829 55.300 -0.178 0.000 1.140 271 M CB -1.270 31.290 32.600 -0.067 0.000 1.369 271 M HN 0.343 nan 8.290 nan 0.000 0.423 272 D N -0.086 120.352 120.400 0.065 0.000 2.117 272 D HA -0.203 4.438 4.640 0.001 0.000 0.197 272 D C 1.915 178.279 176.300 0.106 0.000 0.987 272 D CA 1.127 55.239 54.000 0.186 0.000 0.829 272 D CB -0.126 40.844 40.800 0.283 0.000 0.961 272 D HN 0.262 nan 8.370 nan 0.000 0.460 273 F N 0.043 119.794 119.950 -0.332 0.000 2.095 273 F HA -0.165 4.362 4.527 0.001 0.000 0.298 273 F C 1.953 177.512 175.800 -0.401 0.000 1.104 273 F CA 0.902 58.474 58.000 -0.714 0.000 1.232 273 F CB -0.184 38.166 39.000 -1.083 0.000 0.987 273 F HN 0.065 nan 8.300 nan 0.000 0.475 274 L N 0.189 121.160 121.223 -0.421 0.000 2.056 274 L HA -0.223 4.117 4.340 0.001 0.000 0.207 274 L C 2.480 179.123 176.870 -0.379 0.000 1.078 274 L CA 1.921 56.485 54.840 -0.461 0.000 0.749 274 L CB -1.347 40.448 42.059 -0.440 0.000 0.901 274 L HN 0.185 nan 8.230 nan 0.000 0.433 275 H N -0.730 118.221 119.070 -0.198 0.000 2.387 275 H HA -0.022 4.534 4.556 0.001 0.000 0.299 275 H C 2.047 177.301 175.328 -0.123 0.000 1.090 275 H CA 1.225 57.200 56.048 -0.121 0.000 1.332 275 H CB -0.527 29.200 29.762 -0.059 0.000 1.386 275 H HN 0.474 nan 8.280 nan 0.000 0.516 276 G N 0.574 109.348 108.800 -0.043 0.000 2.422 276 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 276 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 276 G C 1.662 176.477 174.900 -0.142 0.000 1.146 276 G CA 0.402 45.459 45.100 -0.072 0.000 0.769 276 G HN 0.188 nan 8.290 nan 0.000 0.547 277 L N -0.201 120.853 121.223 -0.283 0.000 2.131 277 L HA 0.297 4.637 4.340 0.001 0.000 0.206 277 L C 1.791 178.579 176.870 -0.138 0.000 1.087 277 L CA 0.859 55.547 54.840 -0.253 0.000 0.767 277 L CB -0.368 41.449 42.059 -0.403 0.000 0.917 277 L HN 0.116 nan 8.230 nan 0.000 0.441 278 L N 0.312 121.443 121.223 -0.153 0.000 3.048 278 L HA 0.219 4.559 4.340 0.001 0.000 0.234 278 L C 0.118 177.084 176.870 0.161 0.000 1.318 278 L CA -0.315 54.460 54.840 -0.108 0.000 1.109 278 L CB -0.134 41.729 42.059 -0.326 0.000 1.480 278 L HN 0.146 nan 8.230 nan 0.000 0.495 279 Q N 0.211 120.099 119.800 0.145 0.000 2.354 279 Q HA 0.222 4.562 4.340 0.001 0.000 0.244 279 Q C 1.113 177.179 176.000 0.109 0.000 0.969 279 Q CA -0.081 55.779 55.803 0.095 0.000 0.885 279 Q CB 2.289 31.016 28.738 -0.019 0.000 1.241 279 Q HN 0.447 nan 8.270 nan 0.000 0.461 280 L N 0.790 121.995 121.223 -0.030 0.000 2.068 280 L HA -0.066 4.274 4.340 0.001 0.000 0.204 280 L C 1.097 177.445 176.870 -0.870 0.000 1.076 280 L CA 0.462 55.167 54.840 -0.224 0.000 0.753 280 L CB -0.204 41.881 42.059 0.044 0.000 0.910 280 L HN 0.569 nan 8.230 nan 0.000 0.439 281 N N 0.602 118.613 118.700 -1.148 0.000 2.431 281 N HA 0.013 4.754 4.740 0.001 0.000 0.265 281 N C -1.848 173.236 175.510 -0.710 0.000 1.184 281 N CA -1.497 50.594 53.050 -1.597 0.000 0.943 281 N CB 1.364 39.158 38.487 -1.156 0.000 1.080 281 N HN -0.149 nan 8.380 nan 0.000 0.477 282 P HA -0.163 nan 4.420 nan 0.000 0.217 282 P C 0.363 177.569 177.300 -0.157 0.000 1.158 282 P CA 1.408 64.373 63.100 -0.226 0.000 0.887 282 P CB 0.262 31.892 31.700 -0.117 0.000 0.792 283 D N -1.844 118.460 120.400 -0.160 0.000 2.263 283 D HA -0.096 4.545 4.640 0.001 0.000 0.208 283 D C 1.643 177.896 176.300 -0.078 0.000 0.971 283 D CA 1.005 54.954 54.000 -0.085 0.000 0.867 283 D CB -0.472 40.295 40.800 -0.055 0.000 0.929 283 D HN 0.219 nan 8.370 nan 0.000 0.492 284 M N -0.131 119.393 119.600 -0.127 0.000 2.541 284 M HA 0.079 4.559 4.480 0.001 0.000 0.252 284 M C 0.815 177.084 176.300 -0.051 0.000 1.125 284 M CA 0.010 55.260 55.300 -0.084 0.000 1.091 284 M CB -0.171 32.362 32.600 -0.111 0.000 1.420 284 M HN -0.196 nan 8.290 nan 0.000 0.486 285 R N 1.292 121.758 120.500 -0.057 0.000 2.543 285 R HA 0.251 4.591 4.340 0.001 0.000 0.277 285 R C -0.494 175.807 176.300 0.002 0.000 1.074 285 R CA -0.221 55.868 56.100 -0.019 0.000 1.076 285 R CB 0.373 30.671 30.300 -0.004 0.000 0.993 285 R HN -0.010 nan 8.270 nan 0.000 0.459 286 L N 2.246 123.470 121.223 0.001 0.000 2.483 286 L HA 0.119 4.459 4.340 0.001 0.000 0.275 286 L C 0.025 176.931 176.870 0.060 0.000 1.220 286 L CA 0.850 55.711 54.840 0.035 0.000 0.833 286 L CB 0.854 42.917 42.059 0.006 0.000 1.102 286 L HN 0.862 nan 8.230 nan 0.000 0.490 287 S N 2.387 118.146 115.700 0.097 0.000 2.616 287 S HA 0.563 5.034 4.470 0.001 0.000 0.277 287 S C 1.145 175.830 174.600 0.142 0.000 1.234 287 S CA -0.238 58.034 58.200 0.120 0.000 1.028 287 S CB 1.307 64.577 63.200 0.117 0.000 0.988 287 S HN 0.824 nan 8.310 nan 0.000 0.522 288 A N 2.631 125.533 122.820 0.137 0.000 1.892 288 A HA -0.181 4.139 4.320 0.001 0.000 0.218 288 A C 2.139 179.789 177.584 0.109 0.000 1.188 288 A CA 2.194 54.281 52.037 0.082 0.000 0.631 288 A CB -1.117 17.865 19.000 -0.031 0.000 0.822 288 A HN 1.008 nan 8.150 nan 0.000 0.447 289 K N -0.548 119.934 120.400 0.137 0.000 2.026 289 K HA -0.216 4.105 4.320 0.001 0.000 0.208 289 K C 2.230 179.013 176.600 0.306 0.000 1.048 289 K CA 1.826 58.227 56.287 0.191 0.000 0.929 289 K CB -0.245 32.360 32.500 0.175 0.000 0.713 289 K HN 0.655 nan 8.250 nan 0.000 0.439 290 Q N -0.320 119.637 119.800 0.263 0.000 2.119 290 Q HA -0.087 4.254 4.340 0.001 0.000 0.201 290 Q C 2.188 178.429 176.000 0.400 0.000 0.972 290 Q CA 1.203 57.188 55.803 0.303 0.000 0.847 290 Q CB -0.128 28.739 28.738 0.215 0.000 0.903 290 Q HN 0.449 nan 8.270 nan 0.000 0.433 291 A N 1.113 124.162 122.820 0.381 0.000 1.940 291 A HA -0.151 4.169 4.320 0.001 0.000 0.219 291 A C 1.910 179.907 177.584 0.687 0.000 1.176 291 A CA 1.137 53.532 52.037 0.596 0.000 0.631 291 A CB -0.577 18.707 19.000 0.474 0.000 0.814 291 A HN 0.306 nan 8.150 nan 0.000 0.446 292 L N -0.890 120.542 121.223 0.349 0.000 2.610 292 L HA 0.024 4.365 4.340 0.001 0.000 0.232 292 L C 1.073 178.011 176.870 0.114 0.000 1.149 292 L CA 0.253 55.153 54.840 0.100 0.000 0.872 292 L CB -0.215 41.667 42.059 -0.295 0.000 0.992 292 L HN 0.466 nan 8.230 nan 0.000 0.447 293 H N -2.891 116.476 119.070 0.495 0.000 2.767 293 H HA 0.186 4.743 4.556 0.001 0.000 0.260 293 H C 0.085 175.655 175.328 0.403 0.000 1.172 293 H CA -0.271 56.032 56.048 0.426 0.000 1.048 293 H CB 0.459 30.359 29.762 0.229 0.000 1.697 293 H HN 0.182 nan 8.280 nan 0.000 0.606 294 H N 2.751 122.108 119.070 0.478 0.000 2.815 294 H HA 0.019 4.576 4.556 0.001 0.000 0.350 294 H C -1.670 173.823 175.328 0.276 0.000 1.080 294 H CA -1.353 54.921 56.048 0.377 0.000 1.433 294 H CB 1.792 31.835 29.762 0.468 0.000 1.432 294 H HN 0.004 nan 8.280 nan 0.000 0.592 295 P HA -0.173 nan 4.420 nan 0.000 0.219 295 P C 1.275 178.704 177.300 0.215 0.000 1.144 295 P CA 1.038 64.191 63.100 0.089 0.000 0.806 295 P CB -0.145 31.530 31.700 -0.040 0.000 0.771 296 W N -0.316 121.087 121.300 0.172 0.000 2.363 296 W HA -0.097 4.563 4.660 0.001 0.000 0.296 296 W C 0.975 177.223 176.519 -0.452 0.000 1.212 296 W CA 1.223 58.422 57.345 -0.243 0.000 1.260 296 W CB -0.803 28.275 29.460 -0.637 0.000 1.131 296 W HN -0.166 nan 8.180 nan 0.000 0.530 297 F N 0.277 120.093 119.950 -0.224 0.000 2.660 297 F HA 0.327 4.854 4.527 0.001 0.000 0.297 297 F C 1.967 177.605 175.800 -0.269 0.000 1.132 297 F CA 0.176 57.852 58.000 -0.540 0.000 1.372 297 F CB -1.238 37.537 39.000 -0.374 0.000 1.003 297 F HN -0.072 nan 8.300 nan 0.000 0.524 298 A N 0.932 123.794 122.820 0.069 0.000 1.865 298 A HA -0.255 4.065 4.320 0.001 0.000 0.217 298 A C 2.132 179.788 177.584 0.120 0.000 1.191 298 A CA 1.997 54.144 52.037 0.184 0.000 0.623 298 A CB -0.755 18.323 19.000 0.130 0.000 0.826 298 A HN 0.556 nan 8.150 nan 0.000 0.444 299 E N -1.402 118.810 120.200 0.020 0.000 2.510 299 E HA -0.174 4.176 4.350 0.001 0.000 0.202 299 E C 0.995 177.604 176.600 0.016 0.000 1.072 299 E CA 1.015 57.426 56.400 0.019 0.000 0.883 299 E CB -0.552 29.141 29.700 -0.011 0.000 0.818 299 E HN 0.851 nan 8.360 nan 0.000 0.548 300 Y N -0.530 119.499 120.300 -0.452 0.000 2.471 300 Y HA 0.138 4.689 4.550 0.001 0.000 0.286 300 Y C 0.078 175.567 175.900 -0.685 0.000 1.188 300 Y CA -0.499 57.150 58.100 -0.753 0.000 1.286 300 Y CB 0.232 37.894 38.460 -1.331 0.000 1.072 300 Y HN 0.013 nan 8.280 nan 0.000 0.517 301 Y N 0.000 120.318 120.300 0.030 0.000 2.660 301 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 301 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 301 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 301 Y HN 0.000 nan 8.280 nan 0.000 0.758