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 3ik7_1_D DATA FIRST_RESID 2 DATA SEQUENCE AARPKLHYPN GRGRMESVRW VLAAAGVEFD EEFLETKEQL YKLQDGNHLL DATA SEQUENCE FQQVPMVEID GMKLVQTRSI LHYIADKHNL FGKNLKERTL IDMYVEGTLD DATA SEQUENCE LLELLIMHPF LKPDDQQKEV VNMAQKAIIR YFPVFEKILR GHGQSFLVGN DATA SEQUENCE QLSLADVILL QTILALEEKI PNILSAFPFL QEYTVKLSNI PTIKRFLEPG DATA SEQUENCE SKKKPPPDEI YVRTVYNIFR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 A N 1.368 124.216 122.820 0.047 0.000 2.123 3 A HA 0.209 4.528 4.320 -0.001 0.000 0.214 3 A C 1.045 178.674 177.584 0.075 0.000 1.152 3 A CA 0.656 52.731 52.037 0.063 0.000 0.728 3 A CB -0.093 18.940 19.000 0.055 0.000 0.814 3 A HN 0.683 nan 8.150 nan 0.000 0.464 4 R N 1.063 121.599 120.500 0.061 0.000 2.242 4 R HA 0.325 4.664 4.340 -0.001 0.000 0.334 4 R C -2.703 173.646 176.300 0.083 0.000 1.071 4 R CA -1.806 54.337 56.100 0.073 0.000 0.922 4 R CB 0.141 30.468 30.300 0.046 0.000 1.023 4 R HN 0.166 nan 8.270 nan 0.000 0.458 5 P HA -0.051 nan 4.420 nan 0.000 0.267 5 P C -0.894 176.451 177.300 0.074 0.000 1.200 5 P CA -0.002 63.149 63.100 0.086 0.000 0.772 5 P CB 0.587 32.328 31.700 0.069 0.000 0.855 6 K N 2.660 123.076 120.400 0.027 0.000 2.358 6 K HA 0.419 4.739 4.320 -0.001 0.000 0.260 6 K C -1.351 175.191 176.600 -0.096 0.000 0.956 6 K CA -0.698 55.559 56.287 -0.050 0.000 0.834 6 K CB 0.478 32.928 32.500 -0.083 0.000 1.102 6 K HN 0.201 nan 8.250 nan 0.000 0.431 7 L N 4.998 126.139 121.223 -0.137 0.000 2.275 7 L HA 0.289 4.629 4.340 -0.001 0.000 0.288 7 L C -0.273 176.490 176.870 -0.178 0.000 1.046 7 L CA -0.213 54.576 54.840 -0.085 0.000 0.805 7 L CB 1.095 43.131 42.059 -0.037 0.000 1.193 7 L HN 0.571 nan 8.230 nan 0.000 0.426 8 H N 4.587 123.721 119.070 0.107 0.000 2.581 8 H HA 0.444 5.000 4.556 -0.000 0.000 0.308 8 H C -1.290 174.236 175.328 0.330 0.000 1.040 8 H CA -0.255 55.887 56.048 0.155 0.000 1.231 8 H CB 1.218 31.040 29.762 0.099 0.000 1.396 8 H HN 0.492 nan 8.280 nan 0.000 0.467 9 Y N 2.981 123.437 120.300 0.259 0.000 2.662 9 Y HA 0.148 4.697 4.550 -0.001 0.000 0.334 9 Y C -2.668 173.451 175.900 0.365 0.000 1.185 9 Y CA -2.026 56.255 58.100 0.302 0.000 1.074 9 Y CB 1.859 40.484 38.460 0.276 0.000 1.330 9 Y HN 0.374 nan 8.280 nan 0.000 0.458 10 P HA 0.049 nan 4.420 nan 0.000 0.272 10 P C -0.613 176.880 177.300 0.321 0.000 1.240 10 P CA -0.007 63.182 63.100 0.148 0.000 0.791 10 P CB 0.566 32.275 31.700 0.014 0.000 0.978 11 N N 0.560 119.270 118.700 0.016 0.000 2.744 11 N HA 0.236 4.976 4.740 -0.001 0.000 0.290 11 N C 0.000 175.479 175.510 -0.052 0.000 1.206 11 N CA 0.460 53.243 53.050 -0.444 0.000 1.119 11 N CB -1.148 36.742 38.487 -0.996 0.000 1.449 11 N HN 0.590 nan 8.380 nan 0.000 0.514 12 G N 1.050 109.917 108.800 0.112 0.000 2.430 12 G HA2 0.159 4.119 3.960 -0.001 0.000 0.300 12 G HA3 0.159 4.119 3.960 -0.001 0.000 0.300 12 G C 0.371 175.288 174.900 0.029 0.000 1.330 12 G CA -0.645 44.358 45.100 -0.163 0.000 0.813 12 G HN 0.291 nan 8.290 nan 0.000 0.487 13 R N -0.324 120.082 120.500 -0.156 0.000 2.078 13 R HA 0.213 4.553 4.340 -0.001 0.000 0.224 13 R C 2.213 178.621 176.300 0.179 0.000 1.149 13 R CA 1.692 57.810 56.100 0.030 0.000 0.916 13 R CB -0.972 29.317 30.300 -0.017 0.000 0.821 13 R HN 1.369 nan 8.270 nan 0.000 0.434 14 G N 0.644 109.608 108.800 0.273 0.000 2.632 14 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.322 14 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.322 14 G C 0.587 175.585 174.900 0.165 0.000 1.326 14 G CA 0.993 46.342 45.100 0.414 0.000 0.986 14 G HN 0.438 nan 8.290 nan 0.000 0.541 15 R N -0.864 119.686 120.500 0.083 0.000 2.210 15 R HA 0.216 4.555 4.340 -0.001 0.000 0.203 15 R C 2.573 178.720 176.300 -0.256 0.000 1.010 15 R CA 1.092 57.154 56.100 -0.063 0.000 1.008 15 R CB -0.165 30.136 30.300 0.002 0.000 0.923 15 R HN 0.404 nan 8.270 nan 0.000 0.469 16 M N 1.280 120.493 119.600 -0.645 0.000 2.374 16 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 16 M C 1.719 177.904 176.300 -0.192 0.000 1.067 16 M CA 1.484 56.457 55.300 -0.545 0.000 1.103 16 M CB 0.021 32.092 32.600 -0.883 0.000 1.402 16 M HN -0.122 nan 8.290 nan 0.000 0.444 17 E N -0.543 119.620 120.200 -0.061 0.000 2.110 17 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 17 E C 1.770 178.510 176.600 0.234 0.000 0.988 17 E CA 1.795 58.279 56.400 0.141 0.000 0.804 17 E CB -0.240 29.583 29.700 0.205 0.000 0.745 17 E HN 0.539 nan 8.360 nan 0.000 0.458 18 S N -0.803 114.953 115.700 0.094 0.000 2.399 18 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 18 S C 1.959 176.572 174.600 0.021 0.000 1.022 18 S CA 1.088 59.320 58.200 0.053 0.000 0.983 18 S CB -0.188 62.983 63.200 -0.049 0.000 0.803 18 S HN 0.149 nan 8.310 nan 0.000 0.480 19 V N 2.042 121.921 119.914 -0.058 0.000 2.358 19 V HA -0.141 3.979 4.120 -0.001 0.000 0.246 19 V C 2.433 178.389 176.094 -0.230 0.000 1.047 19 V CA 1.502 63.716 62.300 -0.143 0.000 1.035 19 V CB -0.591 31.121 31.823 -0.185 0.000 0.658 19 V HN 0.395 nan 8.190 nan 0.000 0.452 20 R N -1.281 119.103 120.500 -0.193 0.000 2.083 20 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 20 R C 2.187 178.296 176.300 -0.318 0.000 1.137 20 R CA 2.170 58.140 56.100 -0.217 0.000 0.951 20 R CB -0.518 29.880 30.300 0.163 0.000 0.851 20 R HN 0.514 nan 8.270 nan 0.000 0.434 21 W N 0.553 121.644 121.300 -0.348 0.000 2.318 21 W HA -0.215 4.445 4.660 -0.000 0.000 0.313 21 W C 2.277 178.526 176.519 -0.450 0.000 1.221 21 W CA 1.181 58.197 57.345 -0.549 0.000 1.266 21 W CB -0.474 28.872 29.460 -0.191 0.000 1.150 21 W HN -0.150 nan 8.180 nan 0.000 0.496 22 V N 0.231 120.125 119.914 -0.034 0.000 2.379 22 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 22 V C 2.056 178.049 176.094 -0.169 0.000 1.044 22 V CA 1.485 63.732 62.300 -0.089 0.000 1.036 22 V CB -1.034 30.738 31.823 -0.085 0.000 0.664 22 V HN 0.181 nan 8.190 nan 0.000 0.453 23 L N 0.334 121.428 121.223 -0.215 0.000 2.012 23 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 23 L C 2.777 179.567 176.870 -0.133 0.000 1.073 23 L CA 1.790 56.513 54.840 -0.195 0.000 0.748 23 L CB -0.828 41.084 42.059 -0.244 0.000 0.891 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 A N -0.121 122.589 122.820 -0.183 0.000 1.902 24 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 24 A C 2.512 179.973 177.584 -0.205 0.000 1.181 24 A CA 1.722 53.621 52.037 -0.230 0.000 0.623 24 A CB -0.733 17.873 19.000 -0.656 0.000 0.818 24 A HN 0.419 nan 8.150 nan 0.000 0.443 25 A N -0.318 122.375 122.820 -0.212 0.000 1.933 25 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 25 A C 2.283 179.812 177.584 -0.091 0.000 1.175 25 A CA 1.858 53.839 52.037 -0.094 0.000 0.628 25 A CB -0.747 18.238 19.000 -0.026 0.000 0.814 25 A HN 1.111 nan 8.150 nan 0.000 0.444 26 A N -1.733 120.994 122.820 -0.155 0.000 2.238 26 A HA 0.418 4.738 4.320 -0.001 0.000 0.208 26 A C 1.661 179.146 177.584 -0.164 0.000 1.177 26 A CA 1.112 53.029 52.037 -0.200 0.000 0.804 26 A CB -0.960 17.764 19.000 -0.461 0.000 0.823 26 A HN 1.916 nan 8.150 nan 0.000 0.482 27 G N -1.204 107.529 108.800 -0.112 0.000 2.182 27 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.248 27 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.248 27 G C -0.062 174.809 174.900 -0.048 0.000 1.042 27 G CA 0.151 45.215 45.100 -0.059 0.000 0.775 27 G HN 0.814 nan 8.290 nan 0.000 0.501 28 V N 1.430 121.310 119.914 -0.057 0.000 2.347 28 V HA 0.357 4.477 4.120 -0.001 0.000 0.280 28 V C 0.590 176.743 176.094 0.099 0.000 1.021 28 V CA -0.913 61.390 62.300 0.005 0.000 0.847 28 V CB 1.380 33.173 31.823 -0.051 0.000 0.990 28 V HN 0.443 nan 8.190 nan 0.000 0.444 29 E N 5.427 125.654 120.200 0.045 0.000 2.354 29 E HA 0.521 4.871 4.350 -0.001 0.000 0.269 29 E C -0.868 175.772 176.600 0.067 0.000 1.036 29 E CA -0.101 56.277 56.400 -0.036 0.000 0.876 29 E CB 1.265 30.921 29.700 -0.074 0.000 1.009 29 E HN 0.590 nan 8.360 nan 0.000 0.416 30 F N -1.159 118.774 119.950 -0.029 0.000 2.664 30 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 30 F C -0.783 174.988 175.800 -0.049 0.000 1.108 30 F CA -1.322 56.657 58.000 -0.034 0.000 0.957 30 F CB 1.350 40.330 39.000 -0.033 0.000 1.365 30 F HN 0.086 nan 8.300 nan 0.000 0.475 31 D N 0.221 120.721 120.400 0.168 0.000 2.340 31 D HA 0.432 5.071 4.640 -0.001 0.000 0.243 31 D C -1.200 175.113 176.300 0.021 0.000 0.988 31 D CA -0.415 53.593 54.000 0.013 0.000 0.959 31 D CB 2.193 42.964 40.800 -0.048 0.000 1.226 31 D HN 0.666 nan 8.370 nan 0.000 0.509 32 E N 0.414 120.514 120.200 -0.166 0.000 2.272 32 E HA 0.285 4.635 4.350 -0.001 0.000 0.269 32 E C -0.942 175.326 176.600 -0.553 0.000 0.877 32 E CA -0.585 55.607 56.400 -0.347 0.000 0.755 32 E CB 2.742 32.164 29.700 -0.463 0.000 1.192 32 E HN 0.286 nan 8.360 nan 0.000 0.422 33 E N 3.629 123.520 120.200 -0.515 0.000 2.149 33 E HA 0.218 4.568 4.350 -0.001 0.000 0.255 33 E C -1.143 175.331 176.600 -0.209 0.000 0.888 33 E CA -0.593 55.573 56.400 -0.390 0.000 0.742 33 E CB 0.536 30.041 29.700 -0.326 0.000 1.164 33 E HN 0.247 nan 8.360 nan 0.000 0.422 34 F N 3.311 123.284 119.950 0.038 0.000 2.443 34 F HA 0.184 4.710 4.527 -0.001 0.000 0.353 34 F C 0.627 176.461 175.800 0.057 0.000 1.101 34 F CA -0.497 57.545 58.000 0.070 0.000 1.226 34 F CB 0.464 39.506 39.000 0.070 0.000 1.140 34 F HN 0.359 nan 8.300 nan 0.000 0.557 35 L N 4.132 125.517 121.223 0.271 0.000 2.278 35 L HA 0.202 4.542 4.340 -0.001 0.000 0.287 35 L C 0.738 177.640 176.870 0.053 0.000 1.072 35 L CA 0.225 55.130 54.840 0.108 0.000 0.819 35 L CB 0.812 42.884 42.059 0.021 0.000 1.176 35 L HN 0.771 nan 8.230 nan 0.000 0.435 36 E N 0.827 121.046 120.200 0.033 0.000 2.453 36 E HA 0.061 4.411 4.350 -0.001 0.000 0.211 36 E C 0.110 176.685 176.600 -0.041 0.000 0.897 36 E CA 0.149 56.551 56.400 0.004 0.000 1.063 36 E CB 1.068 30.794 29.700 0.043 0.000 1.080 36 E HN 0.717 nan 8.360 nan 0.000 0.512 37 T N -2.343 112.181 114.554 -0.051 0.000 2.901 37 T HA 0.305 4.654 4.350 -0.001 0.000 0.293 37 T C 0.515 175.155 174.700 -0.101 0.000 1.084 37 T CA -0.891 61.170 62.100 -0.065 0.000 1.008 37 T CB 2.409 71.263 68.868 -0.024 0.000 1.170 37 T HN -0.163 nan 8.240 nan 0.000 0.509 38 K N 0.198 120.541 120.400 -0.096 0.000 2.147 38 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 38 K C 1.919 178.518 176.600 -0.003 0.000 1.049 38 K CA 1.714 57.950 56.287 -0.085 0.000 0.936 38 K CB -0.101 32.363 32.500 -0.060 0.000 0.722 38 K HN 0.779 nan 8.250 nan 0.000 0.446 39 E N 0.284 120.493 120.200 0.016 0.000 2.107 39 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 39 E C 2.026 178.694 176.600 0.114 0.000 0.982 39 E CA 1.003 57.451 56.400 0.081 0.000 0.809 39 E CB 0.188 29.916 29.700 0.046 0.000 0.756 39 E HN 0.350 nan 8.360 nan 0.000 0.459 40 Q N -0.001 119.831 119.800 0.053 0.000 2.096 40 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 40 Q C 2.252 178.275 176.000 0.038 0.000 0.982 40 Q CA 1.234 57.064 55.803 0.046 0.000 0.850 40 Q CB -0.116 28.640 28.738 0.030 0.000 0.901 40 Q HN 0.253 nan 8.270 nan 0.000 0.422 41 L N -0.290 120.939 121.223 0.010 0.000 2.017 41 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 41 L C 2.150 179.055 176.870 0.058 0.000 1.073 41 L CA 1.823 56.666 54.840 0.005 0.000 0.745 41 L CB -0.906 41.104 42.059 -0.081 0.000 0.894 41 L HN 0.237 nan 8.230 nan 0.000 0.432 42 Y N 0.463 120.757 120.300 -0.010 0.000 2.151 42 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 42 Y C 2.454 178.367 175.900 0.023 0.000 1.166 42 Y CA 2.298 60.403 58.100 0.008 0.000 1.163 42 Y CB -0.124 38.337 38.460 0.001 0.000 0.974 42 Y HN 0.202 nan 8.280 nan 0.000 0.511 43 K N -0.570 119.787 120.400 -0.072 0.000 2.097 43 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 43 K C 1.768 178.319 176.600 -0.081 0.000 1.049 43 K CA 1.339 57.557 56.287 -0.116 0.000 0.933 43 K CB -0.229 32.288 32.500 0.028 0.000 0.717 43 K HN 0.258 nan 8.250 nan 0.000 0.442 44 L N 1.506 122.713 121.223 -0.027 0.000 2.056 44 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 44 L C 2.248 179.111 176.870 -0.011 0.000 1.078 44 L CA 1.640 56.508 54.840 0.046 0.000 0.749 44 L CB -0.661 41.389 42.059 -0.015 0.000 0.901 44 L HN 0.177 nan 8.230 nan 0.000 0.433 45 Q N -0.928 118.810 119.800 -0.103 0.000 2.016 45 Q HA -0.236 4.104 4.340 -0.001 0.000 0.200 45 Q C 1.826 177.692 176.000 -0.224 0.000 0.978 45 Q CA 1.778 57.505 55.803 -0.126 0.000 0.833 45 Q CB -0.191 28.499 28.738 -0.079 0.000 0.895 45 Q HN 0.412 nan 8.270 nan 0.000 0.427 46 D N -0.412 119.731 120.400 -0.429 0.000 2.264 46 D HA -0.078 4.561 4.640 -0.001 0.000 0.208 46 D C 1.575 177.711 176.300 -0.274 0.000 0.966 46 D CA 1.099 54.852 54.000 -0.411 0.000 0.864 46 D CB -0.169 40.195 40.800 -0.725 0.000 0.933 46 D HN 0.296 nan 8.370 nan 0.000 0.499 47 G N -0.621 108.023 108.800 -0.260 0.000 2.920 47 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.208 47 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.208 47 G C 0.408 174.959 174.900 -0.582 0.000 1.159 47 G CA 0.103 45.000 45.100 -0.339 0.000 0.784 47 G HN 0.232 nan 8.290 nan 0.000 0.535 48 N N 0.299 118.776 118.700 -0.373 0.000 2.725 48 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 48 N C 0.435 175.738 175.510 -0.345 0.000 1.103 48 N CA 0.989 53.856 53.050 -0.305 0.000 0.707 48 N CB -1.330 37.011 38.487 -0.243 0.000 1.043 48 N HN 0.560 nan 8.380 nan 0.000 0.553 49 H N -0.388 118.607 119.070 -0.125 0.000 2.535 49 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 49 H C 0.874 176.117 175.328 -0.141 0.000 0.983 49 H CA 0.487 56.450 56.048 -0.141 0.000 1.238 49 H CB 0.736 30.389 29.762 -0.182 0.000 1.412 49 H HN 0.261 nan 8.280 nan 0.000 0.562 50 L N 1.685 122.889 121.223 -0.032 0.000 2.316 50 L HA 0.099 4.439 4.340 -0.001 0.000 0.280 50 L C 1.113 177.925 176.870 -0.097 0.000 1.006 50 L CA -0.461 54.357 54.840 -0.038 0.000 0.836 50 L CB 2.312 44.379 42.059 0.013 0.000 1.221 50 L HN -0.010 nan 8.230 nan 0.000 0.418 51 L N 3.440 124.548 121.223 -0.192 0.000 2.012 51 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 51 L C 1.035 177.617 176.870 -0.481 0.000 1.073 51 L CA 2.279 56.865 54.840 -0.423 0.000 0.748 51 L CB -0.174 41.486 42.059 -0.666 0.000 0.891 51 L HN 0.456 nan 8.230 nan 0.000 0.431 52 F N -0.221 119.733 119.950 0.008 0.000 2.855 52 F HA 0.300 4.827 4.527 -0.001 0.000 0.317 52 F C 0.772 176.585 175.800 0.021 0.000 1.169 52 F CA -0.730 57.277 58.000 0.011 0.000 1.299 52 F CB -0.125 38.883 39.000 0.012 0.000 0.962 52 F HN 0.055 nan 8.300 nan 0.000 0.506 53 Q N -1.093 118.785 119.800 0.131 0.000 2.362 53 Q HA -0.248 4.092 4.340 -0.001 0.000 0.220 53 Q C -0.203 175.876 176.000 0.132 0.000 0.713 53 Q CA 0.971 56.837 55.803 0.106 0.000 1.345 53 Q CB -1.691 27.113 28.738 0.109 0.000 1.570 53 Q HN 0.555 nan 8.270 nan 0.000 0.701 54 Q N -0.198 119.690 119.800 0.147 0.000 2.399 54 Q HA 0.724 5.063 4.340 -0.001 0.000 0.276 54 Q C -0.048 176.056 176.000 0.173 0.000 1.098 54 Q CA -0.577 55.321 55.803 0.158 0.000 0.827 54 Q CB 2.613 31.430 28.738 0.131 0.000 1.386 54 Q HN 0.126 nan 8.270 nan 0.000 0.443 55 V N -1.982 118.066 119.914 0.224 0.000 2.975 55 V HA 0.657 4.777 4.120 -0.001 0.000 0.318 55 V C -2.511 173.773 176.094 0.318 0.000 1.077 55 V CA -2.617 59.859 62.300 0.293 0.000 1.000 55 V CB 0.711 32.774 31.823 0.400 0.000 1.066 55 V HN 0.594 nan 8.190 nan 0.000 0.452 56 P HA 0.209 nan 4.420 nan 0.000 0.264 56 P C -0.618 176.794 177.300 0.187 0.000 1.183 56 P CA 0.258 63.514 63.100 0.259 0.000 0.763 56 P CB 0.191 31.915 31.700 0.040 0.000 0.807 57 M N 3.646 123.373 119.600 0.211 0.000 2.327 57 M HA 0.373 4.852 4.480 -0.001 0.000 0.298 57 M C -1.908 174.504 176.300 0.186 0.000 1.065 57 M CA -0.870 54.518 55.300 0.147 0.000 0.916 57 M CB 2.242 34.895 32.600 0.088 0.000 1.630 57 M HN -0.019 nan 8.290 nan 0.000 0.442 58 V N 4.434 124.412 119.914 0.107 0.000 2.483 58 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 58 V C -0.415 175.719 176.094 0.068 0.000 1.027 58 V CA -0.787 61.565 62.300 0.087 0.000 0.855 58 V CB 1.822 33.651 31.823 0.010 0.000 0.995 58 V HN 0.789 nan 8.190 nan 0.000 0.424 59 E N 4.997 125.262 120.200 0.108 0.000 2.180 59 E HA 0.578 4.928 4.350 -0.001 0.000 0.283 59 E C -0.701 175.921 176.600 0.036 0.000 1.061 59 E CA -0.050 56.388 56.400 0.064 0.000 0.861 59 E CB 1.822 31.581 29.700 0.098 0.000 1.056 59 E HN 0.596 nan 8.360 nan 0.000 0.407 60 I N 2.526 123.098 120.570 0.004 0.000 2.644 60 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 60 I C -1.188 174.932 176.117 0.005 0.000 1.180 60 I CA -0.502 60.815 61.300 0.028 0.000 1.040 60 I CB 1.557 39.593 38.000 0.060 0.000 1.255 60 I HN 0.384 nan 8.210 nan 0.000 0.422 61 D N 5.759 126.195 120.400 0.060 0.000 2.701 61 D HA -0.192 4.448 4.640 -0.001 0.000 0.235 61 D C 0.962 177.272 176.300 0.016 0.000 1.155 61 D CA 1.765 55.803 54.000 0.063 0.000 0.649 61 D CB -1.175 39.708 40.800 0.139 0.000 1.050 61 D HN 1.248 nan 8.370 nan 0.000 0.425 62 G N -1.292 107.513 108.800 0.008 0.000 2.155 62 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 62 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 62 G C 0.314 175.200 174.900 -0.025 0.000 0.983 62 G CA 0.826 45.925 45.100 -0.001 0.000 0.676 62 G HN 0.472 nan 8.290 nan 0.000 0.528 63 M N -0.964 118.604 119.600 -0.054 0.000 2.602 63 M HA 0.503 4.982 4.480 -0.001 0.000 0.312 63 M C -0.063 176.195 176.300 -0.069 0.000 1.181 63 M CA -0.682 54.567 55.300 -0.085 0.000 0.910 63 M CB 2.127 34.628 32.600 -0.166 0.000 1.723 63 M HN -0.020 nan 8.290 nan 0.000 0.459 64 K N 2.944 123.307 120.400 -0.062 0.000 2.356 64 K HA 0.497 4.817 4.320 -0.001 0.000 0.243 64 K C -1.218 175.345 176.600 -0.062 0.000 1.072 64 K CA -0.176 56.085 56.287 -0.043 0.000 1.014 64 K CB 0.312 32.796 32.500 -0.025 0.000 1.523 64 K HN 0.531 nan 8.250 nan 0.000 0.455 65 L N 2.786 123.968 121.223 -0.067 0.000 2.371 65 L HA 0.399 4.738 4.340 -0.001 0.000 0.272 65 L C 0.393 177.255 176.870 -0.014 0.000 1.124 65 L CA -0.727 54.074 54.840 -0.065 0.000 0.816 65 L CB 0.704 42.703 42.059 -0.100 0.000 1.129 65 L HN 0.238 nan 8.230 nan 0.000 0.448 66 V N -0.485 119.432 119.914 0.004 0.000 3.158 66 V HA 0.615 4.734 4.120 -0.001 0.000 0.311 66 V C -1.242 174.900 176.094 0.080 0.000 1.181 66 V CA -0.850 61.481 62.300 0.052 0.000 1.054 66 V CB 1.904 33.765 31.823 0.065 0.000 1.085 66 V HN 0.819 nan 8.190 nan 0.000 0.446 67 Q N 0.210 120.069 119.800 0.098 0.000 2.476 67 Q HA -0.125 4.214 4.340 -0.001 0.000 0.256 67 Q C 0.844 176.855 176.000 0.018 0.000 1.269 67 Q CA 0.850 56.700 55.803 0.077 0.000 0.627 67 Q CB -1.740 27.061 28.738 0.106 0.000 0.751 67 Q HN 1.211 nan 8.270 nan 0.000 0.317 68 T N 1.798 116.349 114.554 -0.004 0.000 2.653 68 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 68 T C 1.746 176.384 174.700 -0.104 0.000 1.035 68 T CA 2.056 64.127 62.100 -0.048 0.000 1.154 68 T CB -0.001 68.836 68.868 -0.052 0.000 0.862 68 T HN 0.461 nan 8.240 nan 0.000 0.441 69 R N 0.858 121.283 120.500 -0.125 0.000 2.081 69 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 69 R C 2.974 178.982 176.300 -0.488 0.000 1.131 69 R CA 1.542 57.460 56.100 -0.303 0.000 0.960 69 R CB -0.339 29.846 30.300 -0.192 0.000 0.856 69 R HN 0.297 nan 8.270 nan 0.000 0.436 70 S N 0.866 116.469 115.700 -0.162 0.000 2.368 70 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 70 S C 1.974 176.596 174.600 0.036 0.000 1.030 70 S CA 1.057 59.257 58.200 -0.001 0.000 0.999 70 S CB -0.195 63.059 63.200 0.091 0.000 0.844 70 S HN 0.203 nan 8.310 nan 0.000 0.459 71 I N 1.546 122.114 120.570 -0.003 0.000 2.179 71 I HA -0.197 3.972 4.170 -0.001 0.000 0.242 71 I C 2.150 178.298 176.117 0.051 0.000 1.088 71 I CA 1.183 62.504 61.300 0.035 0.000 1.357 71 I CB -0.452 37.543 38.000 -0.008 0.000 1.051 71 I HN 0.222 nan 8.210 nan 0.000 0.409 72 L N -0.244 120.942 121.223 -0.062 0.000 2.046 72 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 72 L C 2.576 179.446 176.870 0.001 0.000 1.077 72 L CA 1.689 56.479 54.840 -0.083 0.000 0.747 72 L CB -0.950 41.003 42.059 -0.177 0.000 0.896 72 L HN 0.357 nan 8.230 nan 0.000 0.432 73 H N -2.340 116.788 119.070 0.096 0.000 2.353 73 H HA -0.231 4.325 4.556 -0.001 0.000 0.300 73 H C 2.097 177.573 175.328 0.247 0.000 1.090 73 H CA 1.604 57.788 56.048 0.226 0.000 1.327 73 H CB -0.081 29.892 29.762 0.352 0.000 1.383 73 H HN 0.249 nan 8.280 nan 0.000 0.508 74 Y N 1.586 122.026 120.300 0.232 0.000 2.070 74 Y HA -0.253 4.296 4.550 -0.001 0.000 0.280 74 Y C 2.275 178.256 175.900 0.134 0.000 1.148 74 Y CA 1.592 59.785 58.100 0.155 0.000 1.125 74 Y CB -0.497 38.021 38.460 0.098 0.000 0.975 74 Y HN 0.059 nan 8.280 nan 0.000 0.492 75 I N 0.304 120.964 120.570 0.149 0.000 2.194 75 I HA -0.393 3.777 4.170 -0.001 0.000 0.246 75 I C 2.663 178.823 176.117 0.072 0.000 1.093 75 I CA 1.393 62.759 61.300 0.109 0.000 1.355 75 I CB -0.843 37.227 38.000 0.117 0.000 1.046 75 I HN 0.388 nan 8.210 nan 0.000 0.413 76 A N 0.215 123.062 122.820 0.045 0.000 1.902 76 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 76 A C 1.970 179.606 177.584 0.085 0.000 1.181 76 A CA 1.951 53.999 52.037 0.018 0.000 0.623 76 A CB -0.515 18.377 19.000 -0.180 0.000 0.818 76 A HN 0.333 nan 8.150 nan 0.000 0.443 77 D N -0.453 120.010 120.400 0.105 0.000 2.264 77 D HA -0.057 4.583 4.640 -0.001 0.000 0.208 77 D C 1.602 177.806 176.300 -0.159 0.000 0.966 77 D CA 0.743 54.757 54.000 0.023 0.000 0.864 77 D CB -0.013 40.800 40.800 0.022 0.000 0.933 77 D HN 0.203 nan 8.370 nan 0.000 0.499 78 K N -0.077 120.136 120.400 -0.312 0.000 2.365 78 K HA 0.006 4.326 4.320 -0.001 0.000 0.197 78 K C 0.748 177.000 176.600 -0.581 0.000 1.042 78 K CA 0.603 56.595 56.287 -0.492 0.000 0.987 78 K CB 0.175 32.270 32.500 -0.676 0.000 0.779 78 K HN 0.373 nan 8.250 nan 0.000 0.484 79 H N -0.131 118.886 119.070 -0.089 0.000 2.575 79 H HA 0.150 4.705 4.556 -0.001 0.000 0.256 79 H C -0.261 175.038 175.328 -0.049 0.000 1.162 79 H CA -0.294 55.717 56.048 -0.061 0.000 0.969 79 H CB 0.117 29.844 29.762 -0.058 0.000 1.796 79 H HN 0.233 nan 8.280 nan 0.000 0.607 80 N N 1.409 120.119 118.700 0.017 0.000 2.735 80 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 80 N C -0.017 175.501 175.510 0.014 0.000 1.083 80 N CA 0.127 53.183 53.050 0.010 0.000 0.703 80 N CB -0.837 37.643 38.487 -0.012 0.000 1.005 80 N HN 0.391 nan 8.380 nan 0.000 0.550 81 L N -0.662 120.581 121.223 0.032 0.000 2.728 81 L HA 0.212 4.551 4.340 -0.001 0.000 0.238 81 L C 0.691 177.561 176.870 0.001 0.000 1.143 81 L CA -0.075 54.758 54.840 -0.012 0.000 0.937 81 L CB 0.121 42.151 42.059 -0.049 0.000 1.225 81 L HN 0.078 nan 8.230 nan 0.000 0.507 82 F N 1.282 121.217 119.950 -0.025 0.000 2.772 82 F HA 0.517 5.043 4.527 -0.001 0.000 0.302 82 F C 1.184 176.958 175.800 -0.044 0.000 1.136 82 F CA -0.594 57.389 58.000 -0.029 0.000 1.322 82 F CB -0.074 38.906 39.000 -0.033 0.000 0.967 82 F HN 0.067 nan 8.300 nan 0.000 0.513 83 G N 1.204 110.098 108.800 0.157 0.000 2.796 83 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.571 83 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.571 83 G C 0.681 175.596 174.900 0.026 0.000 1.370 83 G CA -0.390 44.752 45.100 0.071 0.000 0.856 83 G HN 0.093 nan 8.290 nan 0.000 0.538 84 K N 0.496 120.895 120.400 -0.001 0.000 2.354 84 K HA 0.128 4.448 4.320 -0.001 0.000 0.194 84 K C 1.052 177.634 176.600 -0.029 0.000 1.045 84 K CA 1.465 57.741 56.287 -0.018 0.000 1.026 84 K CB 0.301 32.790 32.500 -0.018 0.000 0.866 84 K HN 0.868 nan 8.250 nan 0.000 0.530 85 N N -1.859 116.821 118.700 -0.034 0.000 3.277 85 N HA 0.048 4.787 4.740 -0.001 0.000 0.278 85 N C 0.222 175.693 175.510 -0.065 0.000 1.544 85 N CA -0.706 52.315 53.050 -0.048 0.000 0.869 85 N CB 0.209 38.675 38.487 -0.034 0.000 1.584 85 N HN -0.231 nan 8.380 nan 0.000 0.564 86 L N 0.333 121.513 121.223 -0.072 0.000 2.093 86 L HA 0.159 4.499 4.340 -0.001 0.000 0.208 86 L C 1.629 178.456 176.870 -0.073 0.000 1.085 86 L CA 1.789 56.575 54.840 -0.090 0.000 0.755 86 L CB -0.713 41.298 42.059 -0.080 0.000 0.904 86 L HN 0.617 nan 8.230 nan 0.000 0.435 87 K N -0.383 119.988 120.400 -0.048 0.000 2.026 87 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 87 K C 1.962 178.539 176.600 -0.038 0.000 1.048 87 K CA 1.929 58.195 56.287 -0.036 0.000 0.929 87 K CB -0.246 32.243 32.500 -0.019 0.000 0.713 87 K HN 0.491 nan 8.250 nan 0.000 0.439 88 E N 0.587 120.771 120.200 -0.027 0.000 2.047 88 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 88 E C 2.224 178.820 176.600 -0.007 0.000 0.987 88 E CA 0.677 57.070 56.400 -0.012 0.000 0.799 88 E CB -0.052 29.652 29.700 0.007 0.000 0.752 88 E HN 0.201 nan 8.360 nan 0.000 0.449 89 R N 0.500 120.986 120.500 -0.024 0.000 2.103 89 R HA -0.160 4.180 4.340 -0.001 0.000 0.242 89 R C 2.133 178.417 176.300 -0.027 0.000 1.142 89 R CA 1.954 58.029 56.100 -0.042 0.000 0.960 89 R CB -0.206 29.937 30.300 -0.262 0.000 0.858 89 R HN 0.111 nan 8.270 nan 0.000 0.439 90 T N 1.306 115.815 114.554 -0.076 0.000 2.777 90 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 90 T C 1.787 176.422 174.700 -0.108 0.000 1.040 90 T CA 1.142 63.197 62.100 -0.074 0.000 1.141 90 T CB -0.060 68.766 68.868 -0.069 0.000 0.868 90 T HN 0.174 nan 8.240 nan 0.000 0.444 91 L N 0.269 121.379 121.223 -0.188 0.000 2.046 91 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 91 L C 2.477 178.924 176.870 -0.704 0.000 1.077 91 L CA 1.292 55.834 54.840 -0.497 0.000 0.747 91 L CB -0.601 41.192 42.059 -0.443 0.000 0.896 91 L HN 0.266 nan 8.230 nan 0.000 0.432 92 I N -0.234 120.176 120.570 -0.267 0.000 2.179 92 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 92 I C 2.414 178.560 176.117 0.048 0.000 1.088 92 I CA 1.285 62.545 61.300 -0.067 0.000 1.357 92 I CB -0.403 37.665 38.000 0.113 0.000 1.051 92 I HN 0.332 nan 8.210 nan 0.000 0.409 93 D N 1.210 121.712 120.400 0.170 0.000 2.103 93 D HA -0.231 4.408 4.640 -0.001 0.000 0.190 93 D C 2.305 178.692 176.300 0.145 0.000 0.997 93 D CA 1.884 56.014 54.000 0.217 0.000 0.833 93 D CB -0.114 40.795 40.800 0.182 0.000 0.961 93 D HN 0.210 nan 8.370 nan 0.000 0.447 94 M N -0.744 118.900 119.600 0.074 0.000 2.108 94 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 94 M C 2.221 178.715 176.300 0.323 0.000 1.066 94 M CA 1.102 56.491 55.300 0.148 0.000 1.107 94 M CB -0.342 32.326 32.600 0.112 0.000 1.356 94 M HN 0.127 nan 8.290 nan 0.000 0.406 95 Y N -0.279 120.144 120.300 0.205 0.000 2.200 95 Y HA -0.122 4.428 4.550 -0.001 0.000 0.290 95 Y C 2.570 178.592 175.900 0.204 0.000 1.137 95 Y CA 0.585 58.866 58.100 0.301 0.000 1.163 95 Y CB -1.519 37.122 38.460 0.301 0.000 0.988 95 Y HN -0.022 nan 8.280 nan 0.000 0.518 96 V N 0.277 120.349 119.914 0.264 0.000 2.287 96 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 96 V C 2.367 178.533 176.094 0.120 0.000 1.053 96 V CA 2.026 64.401 62.300 0.125 0.000 1.027 96 V CB -0.441 31.423 31.823 0.068 0.000 0.646 96 V HN 0.291 nan 8.190 nan 0.000 0.447 97 E N 0.511 120.805 120.200 0.157 0.000 2.085 97 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 97 E C 2.332 179.006 176.600 0.124 0.000 0.994 97 E CA 1.551 58.029 56.400 0.130 0.000 0.801 97 E CB -0.767 29.018 29.700 0.142 0.000 0.743 97 E HN 0.626 nan 8.360 nan 0.000 0.453 98 G N 0.612 109.530 108.800 0.196 0.000 2.421 98 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 98 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 98 G C 1.709 176.574 174.900 -0.057 0.000 1.171 98 G CA 1.462 46.701 45.100 0.232 0.000 0.775 98 G HN 0.245 nan 8.290 nan 0.000 0.543 99 T N 1.505 116.061 114.554 0.003 0.000 2.746 99 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 99 T C 2.417 177.010 174.700 -0.178 0.000 1.039 99 T CA 0.812 62.828 62.100 -0.140 0.000 1.142 99 T CB -0.227 68.617 68.868 -0.040 0.000 0.866 99 T HN 0.128 nan 8.240 nan 0.000 0.444 100 L N 1.010 122.183 121.223 -0.085 0.000 2.079 100 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 100 L C 2.423 179.249 176.870 -0.074 0.000 1.081 100 L CA 1.172 55.970 54.840 -0.069 0.000 0.752 100 L CB -0.616 41.426 42.059 -0.029 0.000 0.896 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 D N -0.171 120.184 120.400 -0.075 0.000 2.178 101 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 101 D C 2.015 178.247 176.300 -0.114 0.000 0.980 101 D CA 1.026 54.998 54.000 -0.048 0.000 0.842 101 D CB -0.016 40.811 40.800 0.045 0.000 0.948 101 D HN 0.174 nan 8.370 nan 0.000 0.472 102 L N 0.340 121.375 121.223 -0.312 0.000 2.068 102 L HA -0.006 4.334 4.340 -0.001 0.000 0.204 102 L C 2.014 178.790 176.870 -0.157 0.000 1.076 102 L CA 1.125 55.777 54.840 -0.313 0.000 0.753 102 L CB -0.697 40.985 42.059 -0.628 0.000 0.910 102 L HN -0.041 nan 8.230 nan 0.000 0.439 103 L N -0.047 121.091 121.223 -0.142 0.000 2.187 103 L HA -0.187 4.152 4.340 -0.001 0.000 0.213 103 L C 2.404 179.258 176.870 -0.027 0.000 1.100 103 L CA 1.698 56.491 54.840 -0.077 0.000 0.765 103 L CB -0.641 41.370 42.059 -0.081 0.000 0.904 103 L HN 0.442 nan 8.230 nan 0.000 0.437 104 E N -0.410 119.776 120.200 -0.023 0.000 2.171 104 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 104 E C 2.049 178.676 176.600 0.046 0.000 0.997 104 E CA 1.619 58.029 56.400 0.017 0.000 0.810 104 E CB -0.340 29.368 29.700 0.014 0.000 0.738 104 E HN 0.602 nan 8.360 nan 0.000 0.467 105 L N -0.443 120.798 121.223 0.030 0.000 2.056 105 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 105 L C 2.199 179.122 176.870 0.088 0.000 1.078 105 L CA 0.450 55.325 54.840 0.060 0.000 0.749 105 L CB -0.472 41.607 42.059 0.033 0.000 0.901 105 L HN 0.229 nan 8.230 nan 0.000 0.433 106 L N -0.102 121.147 121.223 0.044 0.000 2.046 106 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 106 L C 2.484 179.424 176.870 0.117 0.000 1.077 106 L CA 1.928 56.795 54.840 0.046 0.000 0.747 106 L CB -0.825 41.236 42.059 0.004 0.000 0.896 106 L HN 0.256 nan 8.230 nan 0.000 0.432 107 I N -1.085 119.557 120.570 0.121 0.000 2.315 107 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 107 I C 2.197 178.482 176.117 0.279 0.000 1.117 107 I CA 0.965 62.373 61.300 0.180 0.000 1.404 107 I CB -0.068 38.016 38.000 0.140 0.000 1.071 107 I HN 0.225 nan 8.210 nan 0.000 0.419 108 M N -1.053 118.693 119.600 0.243 0.000 2.510 108 M HA -0.045 4.435 4.480 -0.001 0.000 0.256 108 M C 2.089 178.561 176.300 0.287 0.000 1.132 108 M CA 1.073 56.553 55.300 0.300 0.000 1.105 108 M CB -1.413 31.294 32.600 0.179 0.000 1.375 108 M HN 0.286 nan 8.290 nan 0.000 0.477 109 H N 1.658 120.799 119.070 0.118 0.000 2.289 109 H HA -0.141 4.414 4.556 -0.001 0.000 0.294 109 H C -0.982 174.350 175.328 0.006 0.000 1.095 109 H CA 2.343 58.427 56.048 0.061 0.000 1.256 109 H CB -0.891 28.890 29.762 0.031 0.000 1.359 109 H HN 0.146 nan 8.280 nan 0.000 0.487 110 P HA -0.122 nan 4.420 nan 0.000 0.221 110 P C 0.541 177.550 177.300 -0.485 0.000 1.145 110 P CA 1.249 64.139 63.100 -0.350 0.000 0.795 110 P CB -0.407 30.971 31.700 -0.536 0.000 0.775 111 F N -1.837 118.112 119.950 -0.001 0.000 2.664 111 F HA 0.222 4.749 4.527 -0.001 0.000 0.303 111 F C 1.065 176.898 175.800 0.055 0.000 1.092 111 F CA -0.382 57.637 58.000 0.032 0.000 1.305 111 F CB -0.446 38.542 39.000 -0.020 0.000 1.054 111 F HN -0.230 nan 8.300 nan 0.000 0.565 112 L N 0.785 122.056 121.223 0.081 0.000 2.371 112 L HA 0.254 4.594 4.340 -0.001 0.000 0.272 112 L C 0.466 177.349 176.870 0.022 0.000 1.124 112 L CA -1.087 53.776 54.840 0.038 0.000 0.816 112 L CB 0.484 42.512 42.059 -0.051 0.000 1.129 112 L HN -0.192 nan 8.230 nan 0.000 0.448 113 K N 3.793 124.216 120.400 0.040 0.000 2.511 113 K HA -0.093 4.227 4.320 -0.001 0.000 0.277 113 K C -1.596 175.000 176.600 -0.006 0.000 1.025 113 K CA -0.721 55.580 56.287 0.023 0.000 1.112 113 K CB 0.004 32.517 32.500 0.021 0.000 0.859 113 K HN 0.235 nan 8.250 nan 0.000 0.485 114 P HA -0.172 nan 4.420 nan 0.000 0.217 114 P C 0.310 177.604 177.300 -0.010 0.000 1.148 114 P CA 1.108 64.196 63.100 -0.019 0.000 0.828 114 P CB 0.258 31.956 31.700 -0.004 0.000 0.783 115 D N -0.773 119.627 120.400 0.000 0.000 2.203 115 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 115 D C 1.012 177.317 176.300 0.010 0.000 0.997 115 D CA 1.227 55.231 54.000 0.007 0.000 0.863 115 D CB -0.456 40.350 40.800 0.009 0.000 0.928 115 D HN 0.255 nan 8.370 nan 0.000 0.458 116 D N -0.833 119.569 120.400 0.004 0.000 2.369 116 D HA 0.034 4.674 4.640 -0.001 0.000 0.211 116 D C 1.624 177.931 176.300 0.012 0.000 1.077 116 D CA 0.017 54.025 54.000 0.013 0.000 0.842 116 D CB 0.008 40.818 40.800 0.016 0.000 0.947 116 D HN 0.297 nan 8.370 nan 0.000 0.509 117 Q N 0.500 120.285 119.800 -0.026 0.000 2.084 117 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 117 Q C 2.007 178.109 176.000 0.170 0.000 0.978 117 Q CA 1.268 57.041 55.803 -0.050 0.000 0.844 117 Q CB 0.061 28.679 28.738 -0.200 0.000 0.898 117 Q HN 0.109 nan 8.270 nan 0.000 0.426 118 Q N 1.272 121.136 119.800 0.106 0.000 2.050 118 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 118 Q C 1.884 177.937 176.000 0.090 0.000 0.980 118 Q CA 1.542 57.406 55.803 0.102 0.000 0.840 118 Q CB -0.115 28.660 28.738 0.063 0.000 0.898 118 Q HN -0.051 nan 8.270 nan 0.000 0.424 119 K N 0.365 120.807 120.400 0.070 0.000 2.063 119 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 119 K C 1.962 178.607 176.600 0.075 0.000 1.048 119 K CA 1.875 58.198 56.287 0.059 0.000 0.928 119 K CB -0.305 32.223 32.500 0.045 0.000 0.713 119 K HN 0.383 nan 8.250 nan 0.000 0.442 120 E N 0.238 120.503 120.200 0.109 0.000 2.204 120 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 120 E C 1.794 178.465 176.600 0.118 0.000 0.989 120 E CA 0.801 57.283 56.400 0.137 0.000 0.824 120 E CB -0.045 29.781 29.700 0.210 0.000 0.756 120 E HN 0.028 nan 8.360 nan 0.000 0.477 121 V N -0.190 119.795 119.914 0.117 0.000 2.295 121 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 121 V C 2.369 178.477 176.094 0.023 0.000 1.049 121 V CA 1.588 63.905 62.300 0.028 0.000 1.024 121 V CB -0.478 31.362 31.823 0.029 0.000 0.648 121 V HN 0.199 nan 8.190 nan 0.000 0.447 122 V N 0.803 120.741 119.914 0.039 0.000 2.343 122 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 122 V C 2.344 178.452 176.094 0.025 0.000 1.051 122 V CA 2.473 64.792 62.300 0.031 0.000 1.036 122 V CB -1.089 30.754 31.823 0.033 0.000 0.654 122 V HN 0.673 nan 8.190 nan 0.000 0.451 123 N N 0.015 118.733 118.700 0.031 0.000 2.104 123 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 123 N C 1.830 177.348 175.510 0.013 0.000 1.024 123 N CA 1.864 54.929 53.050 0.025 0.000 0.853 123 N CB -0.275 38.234 38.487 0.037 0.000 1.008 123 N HN 0.400 nan 8.380 nan 0.000 0.424 124 M N -0.326 119.279 119.600 0.008 0.000 2.082 124 M HA -0.206 4.274 4.480 -0.001 0.000 0.258 124 M C 2.102 178.376 176.300 -0.043 0.000 1.069 124 M CA 1.954 57.241 55.300 -0.020 0.000 1.102 124 M CB -0.342 32.235 32.600 -0.038 0.000 1.336 124 M HN 0.373 nan 8.290 nan 0.000 0.404 125 A N -0.348 122.459 122.820 -0.021 0.000 1.877 125 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 125 A C 1.902 179.474 177.584 -0.020 0.000 1.186 125 A CA 1.625 53.655 52.037 -0.012 0.000 0.620 125 A CB -0.719 18.295 19.000 0.023 0.000 0.822 125 A HN 0.599 nan 8.150 nan 0.000 0.443 126 Q N -0.565 119.231 119.800 -0.008 0.000 2.084 126 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 126 Q C 2.076 178.054 176.000 -0.037 0.000 0.978 126 Q CA 1.308 57.107 55.803 -0.007 0.000 0.844 126 Q CB -0.153 28.586 28.738 0.001 0.000 0.898 126 Q HN 0.403 nan 8.270 nan 0.000 0.426 127 K N 0.656 121.034 120.400 -0.036 0.000 2.002 127 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 127 K C 2.107 178.668 176.600 -0.065 0.000 1.048 127 K CA 1.308 57.582 56.287 -0.022 0.000 0.930 127 K CB -0.533 32.002 32.500 0.058 0.000 0.714 127 K HN 0.180 nan 8.250 nan 0.000 0.438 128 A N 1.761 124.466 122.820 -0.192 0.000 1.883 128 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 128 A C 2.150 179.356 177.584 -0.630 0.000 1.186 128 A CA 1.504 53.169 52.037 -0.619 0.000 0.624 128 A CB -0.479 17.935 19.000 -0.977 0.000 0.822 128 A HN 0.175 nan 8.150 nan 0.000 0.444 129 I N -0.718 119.698 120.570 -0.256 0.000 2.439 129 I HA -0.131 4.038 4.170 -0.001 0.000 0.251 129 I C 2.242 178.414 176.117 0.092 0.000 1.139 129 I CA 1.234 62.567 61.300 0.055 0.000 1.438 129 I CB -0.878 37.245 38.000 0.204 0.000 1.085 129 I HN 0.311 nan 8.210 nan 0.000 0.427 130 I N -0.009 120.546 120.570 -0.025 0.000 2.556 130 I HA -0.117 4.053 4.170 -0.001 0.000 0.251 130 I C 2.710 178.740 176.117 -0.146 0.000 1.105 130 I CA 0.673 61.947 61.300 -0.042 0.000 1.436 130 I CB -0.158 37.809 38.000 -0.055 0.000 1.139 130 I HN 0.044 nan 8.210 nan 0.000 0.438 131 R N -0.649 119.683 120.500 -0.280 0.000 2.146 131 R HA 0.008 4.347 4.340 -0.001 0.000 0.206 131 R C 1.827 177.696 176.300 -0.718 0.000 1.049 131 R CA 1.028 56.800 56.100 -0.547 0.000 1.029 131 R CB 0.173 30.007 30.300 -0.777 0.000 0.949 131 R HN 0.191 nan 8.270 nan 0.000 0.471 132 Y N -1.841 118.315 120.300 -0.240 0.000 2.447 132 Y HA 0.152 4.702 4.550 -0.000 0.000 0.286 132 Y C 1.679 177.459 175.900 -0.199 0.000 1.153 132 Y CA 0.019 57.959 58.100 -0.267 0.000 1.241 132 Y CB -0.359 38.011 38.460 -0.150 0.000 1.284 132 Y HN -0.136 nan 8.280 nan 0.000 0.520 133 F N 0.807 120.652 119.950 -0.176 0.000 2.126 133 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 133 F C -0.625 174.937 175.800 -0.396 0.000 1.096 133 F CA 0.668 58.401 58.000 -0.444 0.000 1.255 133 F CB -2.404 35.927 39.000 -1.116 0.000 0.997 133 F HN 0.078 nan 8.300 nan 0.000 0.479 134 P HA -0.112 nan 4.420 nan 0.000 0.218 134 P C 2.149 179.399 177.300 -0.084 0.000 1.149 134 P CA 1.168 64.321 63.100 0.088 0.000 0.817 134 P CB 0.002 31.754 31.700 0.087 0.000 0.785 135 V N -1.189 118.567 119.914 -0.263 0.000 2.261 135 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 135 V C 2.129 177.979 176.094 -0.406 0.000 1.047 135 V CA 1.900 63.950 62.300 -0.417 0.000 1.015 135 V CB -1.400 30.012 31.823 -0.685 0.000 0.642 135 V HN -0.028 nan 8.190 nan 0.000 0.446 136 F N 0.452 120.288 119.950 -0.190 0.000 2.259 136 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 136 F C 2.387 178.021 175.800 -0.277 0.000 1.088 136 F CA 1.317 59.142 58.000 -0.290 0.000 1.358 136 F CB -0.807 38.021 39.000 -0.287 0.000 1.040 136 F HN 0.194 nan 8.300 nan 0.000 0.505 137 E N 1.137 121.323 120.200 -0.022 0.000 2.031 137 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 137 E C 2.239 178.754 176.600 -0.142 0.000 0.994 137 E CA 1.731 58.130 56.400 -0.000 0.000 0.800 137 E CB -0.225 29.599 29.700 0.207 0.000 0.752 137 E HN 0.285 nan 8.360 nan 0.000 0.447 138 K N 0.022 120.344 120.400 -0.129 0.000 2.063 138 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 138 K C 2.172 178.614 176.600 -0.263 0.000 1.048 138 K CA 1.706 57.882 56.287 -0.185 0.000 0.928 138 K CB -0.281 32.143 32.500 -0.127 0.000 0.713 138 K HN 0.210 nan 8.250 nan 0.000 0.442 139 I N 1.087 121.509 120.570 -0.247 0.000 2.208 139 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 139 I C 2.141 177.889 176.117 -0.616 0.000 1.097 139 I CA 1.222 62.340 61.300 -0.302 0.000 1.363 139 I CB -0.177 37.725 38.000 -0.163 0.000 1.051 139 I HN 0.196 nan 8.210 nan 0.000 0.413 140 L N -0.075 120.833 121.223 -0.524 0.000 2.109 140 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 140 L C 2.740 179.209 176.870 -0.668 0.000 1.086 140 L CA 1.037 55.549 54.840 -0.547 0.000 0.760 140 L CB -0.547 41.350 42.059 -0.269 0.000 0.910 140 L HN 0.185 nan 8.230 nan 0.000 0.437 141 R N 0.454 120.394 120.500 -0.933 0.000 2.081 141 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 141 R C 2.249 178.227 176.300 -0.537 0.000 1.131 141 R CA 1.445 56.821 56.100 -1.207 0.000 0.960 141 R CB -0.468 29.190 30.300 -1.071 0.000 0.856 141 R HN 0.368 nan 8.270 nan 0.000 0.436 142 G N 0.107 108.658 108.800 -0.416 0.000 2.440 142 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 142 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 142 G C 1.124 175.959 174.900 -0.109 0.000 1.154 142 G CA 1.432 46.395 45.100 -0.228 0.000 0.767 142 G HN 0.693 nan 8.290 nan 0.000 0.552 143 H N -2.308 116.722 119.070 -0.066 0.000 2.740 143 H HA 0.360 4.916 4.556 -0.001 0.000 0.265 143 H C 1.812 177.147 175.328 0.011 0.000 0.978 143 H CA -0.127 55.915 56.048 -0.009 0.000 1.198 143 H CB -0.456 29.321 29.762 0.025 0.000 1.467 143 H HN 0.429 nan 8.280 nan 0.000 0.511 144 G N 0.446 109.391 108.800 0.242 0.000 2.180 144 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.263 144 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.263 144 G C 0.000 175.065 174.900 0.275 0.000 0.989 144 G CA 0.649 45.889 45.100 0.233 0.000 0.692 144 G HN 0.623 nan 8.290 nan 0.000 0.526 145 Q N -0.583 119.460 119.800 0.405 0.000 2.180 145 Q HA 0.630 4.970 4.340 -0.001 0.000 0.241 145 Q C 1.109 177.211 176.000 0.170 0.000 0.970 145 Q CA -0.097 55.803 55.803 0.162 0.000 0.919 145 Q CB 1.187 29.884 28.738 -0.068 0.000 1.222 145 Q HN 0.155 nan 8.270 nan 0.000 0.482 146 S N 0.122 115.791 115.700 -0.051 0.000 2.631 146 S HA 0.184 4.653 4.470 -0.001 0.000 0.217 146 S C -0.701 173.654 174.600 -0.409 0.000 0.958 146 S CA 0.212 58.248 58.200 -0.272 0.000 0.920 146 S CB 0.021 62.869 63.200 -0.586 0.000 0.776 146 S HN 0.286 nan 8.310 nan 0.000 0.517 147 F N -0.578 119.538 119.950 0.278 0.000 2.588 147 F HA 0.458 4.984 4.527 -0.001 0.000 0.310 147 F C 0.735 176.701 175.800 0.277 0.000 1.082 147 F CA -1.194 56.972 58.000 0.277 0.000 0.929 147 F CB 0.986 40.058 39.000 0.121 0.000 1.254 147 F HN -0.207 nan 8.300 nan 0.000 0.455 148 L N 0.890 122.400 121.223 0.478 0.000 2.046 148 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 148 L C -0.081 177.054 176.870 0.442 0.000 1.077 148 L CA 1.072 56.147 54.840 0.393 0.000 0.747 148 L CB -0.131 42.106 42.059 0.296 0.000 0.896 148 L HN 0.306 nan 8.230 nan 0.000 0.432 149 V N -1.154 118.946 119.914 0.310 0.000 2.686 149 V HA 0.512 4.631 4.120 -0.001 0.000 0.306 149 V C 0.620 176.770 176.094 0.094 0.000 1.065 149 V CA -0.212 62.209 62.300 0.201 0.000 0.894 149 V CB 1.344 33.271 31.823 0.174 0.000 1.004 149 V HN 0.368 nan 8.190 nan 0.000 0.424 150 G N 4.310 113.134 108.800 0.039 0.000 2.166 150 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 150 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 150 G C 0.619 175.507 174.900 -0.020 0.000 0.986 150 G CA 0.875 45.974 45.100 -0.000 0.000 0.683 150 G HN 1.475 nan 8.290 nan 0.000 0.527 151 N N -1.138 117.572 118.700 0.016 0.000 2.725 151 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 151 N C 0.258 175.736 175.510 -0.053 0.000 1.103 151 N CA 2.528 55.650 53.050 0.119 0.000 0.707 151 N CB -1.052 37.475 38.487 0.066 0.000 1.043 151 N HN 1.438 nan 8.380 nan 0.000 0.553 152 Q N -1.952 117.603 119.800 -0.409 0.000 2.534 152 Q HA 0.534 4.874 4.340 -0.001 0.000 0.290 152 Q C -0.802 174.569 176.000 -1.048 0.000 0.991 152 Q CA -1.203 53.986 55.803 -1.022 0.000 0.783 152 Q CB 0.720 29.186 28.738 -0.455 0.000 1.470 152 Q HN 0.068 nan 8.270 nan 0.000 0.406 153 L N 2.343 122.905 121.223 -1.101 0.000 2.578 153 L HA 0.248 4.587 4.340 -0.001 0.000 0.279 153 L C -0.489 176.279 176.870 -0.171 0.000 1.227 153 L CA 1.256 55.859 54.840 -0.395 0.000 0.900 153 L CB 0.678 42.632 42.059 -0.175 0.000 1.144 153 L HN 0.860 nan 8.230 nan 0.000 0.496 154 S N 3.690 119.369 115.700 -0.034 0.000 2.745 154 S HA 0.413 4.882 4.470 -0.001 0.000 0.306 154 S C 0.524 175.097 174.600 -0.045 0.000 1.137 154 S CA -0.511 57.670 58.200 -0.031 0.000 0.900 154 S CB 0.850 64.058 63.200 0.013 0.000 1.176 154 S HN 0.641 nan 8.310 nan 0.000 0.520 155 L N 1.199 122.350 121.223 -0.121 0.000 2.127 155 L HA 0.142 4.482 4.340 -0.001 0.000 0.211 155 L C 2.529 179.337 176.870 -0.104 0.000 1.089 155 L CA 2.521 57.262 54.840 -0.165 0.000 0.757 155 L CB -1.395 40.456 42.059 -0.346 0.000 0.899 155 L HN 0.928 nan 8.230 nan 0.000 0.434 156 A N -0.970 121.824 122.820 -0.043 0.000 1.930 156 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 156 A C 1.982 179.551 177.584 -0.025 0.000 1.175 156 A CA 1.660 53.702 52.037 0.009 0.000 0.627 156 A CB -0.682 18.423 19.000 0.175 0.000 0.815 156 A HN 0.539 nan 8.150 nan 0.000 0.443 157 D N -0.023 120.408 120.400 0.052 0.000 2.097 157 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 157 D C 2.120 178.393 176.300 -0.045 0.000 0.989 157 D CA 1.665 55.725 54.000 0.100 0.000 0.827 157 D CB -0.407 40.504 40.800 0.185 0.000 0.966 157 D HN 0.252 nan 8.370 nan 0.000 0.456 158 V N 1.809 121.679 119.914 -0.072 0.000 2.307 158 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 158 V C 2.478 178.387 176.094 -0.307 0.000 1.045 158 V CA 0.968 63.188 62.300 -0.133 0.000 1.024 158 V CB -0.235 31.556 31.823 -0.052 0.000 0.651 158 V HN 0.158 nan 8.190 nan 0.000 0.449 159 I N -0.354 120.073 120.570 -0.239 0.000 2.394 159 I HA -0.146 4.024 4.170 -0.001 0.000 0.251 159 I C 2.331 178.273 176.117 -0.292 0.000 1.136 159 I CA 1.394 62.529 61.300 -0.275 0.000 1.425 159 I CB -1.092 36.804 38.000 -0.172 0.000 1.079 159 I HN 0.323 nan 8.210 nan 0.000 0.425 160 L N 0.797 121.870 121.223 -0.249 0.000 2.027 160 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 160 L C 2.325 179.069 176.870 -0.211 0.000 1.074 160 L CA 1.564 56.259 54.840 -0.241 0.000 0.745 160 L CB -0.965 40.903 42.059 -0.319 0.000 0.898 160 L HN 0.121 nan 8.230 nan 0.000 0.433 161 L N -0.139 120.931 121.223 -0.256 0.000 1.989 161 L HA -0.265 4.075 4.340 -0.001 0.000 0.211 161 L C 2.639 179.213 176.870 -0.493 0.000 1.071 161 L CA 2.370 57.023 54.840 -0.312 0.000 0.749 161 L CB -1.040 40.830 42.059 -0.317 0.000 0.890 161 L HN 0.623 nan 8.230 nan 0.000 0.431 162 Q N -1.312 117.938 119.800 -0.917 0.000 2.077 162 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 162 Q C 1.833 177.604 176.000 -0.382 0.000 0.989 162 Q CA 2.772 57.946 55.803 -1.048 0.000 0.853 162 Q CB -0.225 27.725 28.738 -1.315 0.000 0.907 162 Q HN 0.616 nan 8.270 nan 0.000 0.418 163 T N 1.157 115.542 114.554 -0.281 0.000 2.812 163 T HA -0.044 4.306 4.350 -0.001 0.000 0.264 163 T C 1.868 176.560 174.700 -0.014 0.000 1.042 163 T CA 1.202 63.230 62.100 -0.119 0.000 1.140 163 T CB -0.134 68.671 68.868 -0.105 0.000 0.870 163 T HN 0.273 nan 8.240 nan 0.000 0.445 164 I N 0.895 121.460 120.570 -0.008 0.000 2.142 164 I HA -0.141 4.028 4.170 -0.001 0.000 0.240 164 I C 2.257 178.399 176.117 0.040 0.000 1.078 164 I CA 1.302 62.636 61.300 0.057 0.000 1.343 164 I CB -0.396 37.575 38.000 -0.048 0.000 1.046 164 I HN 0.189 nan 8.210 nan 0.000 0.405 165 L N 0.422 121.647 121.223 0.005 0.000 2.083 165 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 165 L C 2.794 179.702 176.870 0.064 0.000 1.083 165 L CA 1.270 56.143 54.840 0.056 0.000 0.752 165 L CB -0.750 41.384 42.059 0.124 0.000 0.899 165 L HN 0.251 nan 8.230 nan 0.000 0.433 166 A N -0.012 122.835 122.820 0.045 0.000 1.930 166 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 166 A C 2.262 179.859 177.584 0.021 0.000 1.175 166 A CA 1.112 53.172 52.037 0.038 0.000 0.627 166 A CB -0.513 18.502 19.000 0.024 0.000 0.815 166 A HN 0.320 nan 8.150 nan 0.000 0.443 167 L N -0.597 120.648 121.223 0.036 0.000 2.017 167 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 167 L C 2.555 179.459 176.870 0.056 0.000 1.073 167 L CA 1.658 56.525 54.840 0.046 0.000 0.745 167 L CB -0.563 41.563 42.059 0.111 0.000 0.894 167 L HN 0.447 nan 8.230 nan 0.000 0.432 168 E N -0.058 120.186 120.200 0.074 0.000 2.219 168 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 168 E C 1.986 178.610 176.600 0.040 0.000 0.998 168 E CA 1.254 57.692 56.400 0.063 0.000 0.818 168 E CB -0.080 29.656 29.700 0.059 0.000 0.741 168 E HN 0.549 nan 8.360 nan 0.000 0.477 169 E N 0.428 120.646 120.200 0.030 0.000 2.153 169 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 169 E C 1.781 178.383 176.600 0.004 0.000 0.988 169 E CA 0.872 57.282 56.400 0.017 0.000 0.811 169 E CB 0.123 29.831 29.700 0.014 0.000 0.746 169 E HN 0.168 nan 8.360 nan 0.000 0.466 170 K N -0.168 120.227 120.400 -0.008 0.000 2.276 170 K HA 0.164 4.484 4.320 -0.001 0.000 0.198 170 K C 0.512 177.112 176.600 -0.001 0.000 1.052 170 K CA 0.492 56.763 56.287 -0.026 0.000 0.984 170 K CB 0.866 33.314 32.500 -0.085 0.000 0.836 170 K HN 0.047 nan 8.250 nan 0.000 0.490 171 I N 2.183 122.765 120.570 0.020 0.000 2.698 171 I HA 0.142 4.312 4.170 -0.001 0.000 0.276 171 I C -2.277 173.875 176.117 0.059 0.000 1.166 171 I CA -1.803 59.522 61.300 0.041 0.000 1.101 171 I CB 1.894 39.925 38.000 0.052 0.000 1.305 171 I HN -0.182 nan 8.210 nan 0.000 0.526 172 P HA -0.114 nan 4.420 nan 0.000 0.222 172 P C 0.651 177.986 177.300 0.059 0.000 1.147 172 P CA 1.195 64.324 63.100 0.047 0.000 0.790 172 P CB -0.045 31.674 31.700 0.033 0.000 0.780 173 N N -0.855 117.885 118.700 0.067 0.000 2.279 173 N HA 0.029 4.769 4.740 -0.001 0.000 0.226 173 N C 1.151 176.734 175.510 0.123 0.000 1.126 173 N CA -0.296 52.800 53.050 0.077 0.000 0.846 173 N CB -1.328 37.194 38.487 0.059 0.000 1.050 173 N HN 0.144 nan 8.380 nan 0.000 0.502 174 I N -0.107 120.558 120.570 0.158 0.000 2.614 174 I HA -0.018 4.152 4.170 -0.001 0.000 0.258 174 I C 1.024 177.361 176.117 0.367 0.000 1.189 174 I CA 0.835 62.290 61.300 0.259 0.000 1.462 174 I CB 0.268 38.439 38.000 0.285 0.000 1.092 174 I HN 0.161 nan 8.210 nan 0.000 0.442 175 L N 0.017 121.386 121.223 0.242 0.000 2.592 175 L HA 0.002 4.342 4.340 -0.001 0.000 0.227 175 L C 2.418 179.424 176.870 0.226 0.000 1.127 175 L CA 0.548 55.534 54.840 0.244 0.000 0.884 175 L CB -0.270 41.825 42.059 0.059 0.000 1.065 175 L HN 0.337 nan 8.230 nan 0.000 0.457 176 S N 0.905 116.695 115.700 0.150 0.000 2.372 176 S HA -0.272 4.198 4.470 -0.001 0.000 0.227 176 S C 1.860 176.441 174.600 -0.032 0.000 1.044 176 S CA 1.315 59.545 58.200 0.051 0.000 1.050 176 S CB -0.371 62.849 63.200 0.034 0.000 0.901 176 S HN 0.388 nan 8.310 nan 0.000 0.447 177 A N -0.253 122.482 122.820 -0.142 0.000 2.259 177 A HA 0.500 4.819 4.320 -0.001 0.000 0.208 177 A C 0.101 177.255 177.584 -0.716 0.000 1.201 177 A CA -0.188 51.566 52.037 -0.472 0.000 0.824 177 A CB -0.510 18.086 19.000 -0.673 0.000 0.838 177 A HN 0.508 nan 8.150 nan 0.000 0.485 178 F N -0.349 119.620 119.950 0.033 0.000 2.622 178 F HA 0.309 4.835 4.527 -0.001 0.000 0.338 178 F C -1.861 173.944 175.800 0.008 0.000 1.334 178 F CA -2.137 55.880 58.000 0.030 0.000 1.179 178 F CB 1.467 40.459 39.000 -0.013 0.000 1.471 178 F HN 0.020 nan 8.300 nan 0.000 0.576 179 P HA -0.137 nan 4.420 nan 0.000 0.219 179 P C 1.706 178.974 177.300 -0.053 0.000 1.150 179 P CA 1.401 64.485 63.100 -0.027 0.000 0.814 179 P CB 0.164 31.782 31.700 -0.136 0.000 0.787 180 F N -0.153 119.821 119.950 0.040 0.000 2.146 180 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 180 F C 2.591 178.408 175.800 0.028 0.000 1.096 180 F CA 1.068 59.082 58.000 0.022 0.000 1.275 180 F CB -1.186 37.809 39.000 -0.008 0.000 1.008 180 F HN -0.254 nan 8.300 nan 0.000 0.480 181 L N -0.504 120.828 121.223 0.181 0.000 2.083 181 L HA -0.261 4.079 4.340 -0.001 0.000 0.209 181 L C 2.456 179.388 176.870 0.103 0.000 1.083 181 L CA 1.309 56.195 54.840 0.075 0.000 0.752 181 L CB -0.668 41.323 42.059 -0.114 0.000 0.899 181 L HN 0.220 nan 8.230 nan 0.000 0.433 182 Q N -0.477 119.362 119.800 0.065 0.000 2.030 182 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 182 Q C 2.177 178.195 176.000 0.030 0.000 0.986 182 Q CA 1.897 57.718 55.803 0.031 0.000 0.843 182 Q CB -0.094 28.649 28.738 0.008 0.000 0.904 182 Q HN 0.277 nan 8.270 nan 0.000 0.420 183 E N 0.156 120.371 120.200 0.025 0.000 2.077 183 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 183 E C 1.646 178.282 176.600 0.060 0.000 0.989 183 E CA 1.250 57.658 56.400 0.013 0.000 0.800 183 E CB -0.407 29.274 29.700 -0.032 0.000 0.746 183 E HN 0.461 nan 8.360 nan 0.000 0.452 184 Y N 0.524 120.808 120.300 -0.027 0.000 2.165 184 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 184 Y C 2.185 178.051 175.900 -0.057 0.000 1.155 184 Y CA 2.332 60.406 58.100 -0.044 0.000 1.164 184 Y CB -0.603 37.846 38.460 -0.017 0.000 0.978 184 Y HN 0.013 nan 8.280 nan 0.000 0.513 185 T N -0.109 114.437 114.554 -0.013 0.000 2.746 185 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 185 T C 1.998 176.638 174.700 -0.099 0.000 1.039 185 T CA 1.662 63.698 62.100 -0.107 0.000 1.142 185 T CB -0.642 68.214 68.868 -0.020 0.000 0.866 185 T HN 0.239 nan 8.240 nan 0.000 0.444 186 V N 1.540 121.420 119.914 -0.056 0.000 2.295 186 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 186 V C 2.475 178.530 176.094 -0.065 0.000 1.049 186 V CA 1.545 63.818 62.300 -0.044 0.000 1.024 186 V CB -0.431 31.375 31.823 -0.028 0.000 0.648 186 V HN 0.474 nan 8.190 nan 0.000 0.447 187 K N -0.183 120.159 120.400 -0.097 0.000 2.057 187 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 187 K C 2.173 178.691 176.600 -0.137 0.000 1.050 187 K CA 1.265 57.483 56.287 -0.114 0.000 0.935 187 K CB -0.376 32.036 32.500 -0.146 0.000 0.715 187 K HN 0.341 nan 8.250 nan 0.000 0.439 188 L N 1.116 122.202 121.223 -0.229 0.000 2.012 188 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 188 L C 2.262 179.105 176.870 -0.045 0.000 1.073 188 L CA 1.286 56.017 54.840 -0.183 0.000 0.748 188 L CB -0.494 41.363 42.059 -0.336 0.000 0.891 188 L HN 0.123 nan 8.230 nan 0.000 0.431 189 S N -0.247 115.435 115.700 -0.030 0.000 2.547 189 S HA -0.069 4.401 4.470 -0.001 0.000 0.235 189 S C 1.349 175.965 174.600 0.027 0.000 0.980 189 S CA 0.656 58.880 58.200 0.039 0.000 0.941 189 S CB -0.236 62.988 63.200 0.041 0.000 0.763 189 S HN 0.431 nan 8.310 nan 0.000 0.532 190 N N 0.713 119.415 118.700 0.002 0.000 2.236 190 N HA 0.270 5.009 4.740 -0.001 0.000 0.196 190 N C 0.018 175.538 175.510 0.016 0.000 1.114 190 N CA 0.002 53.056 53.050 0.006 0.000 0.859 190 N CB 0.234 38.716 38.487 -0.007 0.000 0.982 190 N HN 0.389 nan 8.380 nan 0.000 0.493 191 I N 2.569 123.156 120.570 0.028 0.000 2.668 191 I HA -0.015 4.154 4.170 -0.001 0.000 0.285 191 I C -1.098 175.044 176.117 0.042 0.000 1.168 191 I CA -1.117 60.212 61.300 0.048 0.000 1.424 191 I CB 0.852 38.897 38.000 0.076 0.000 1.377 191 I HN -0.174 nan 8.210 nan 0.000 0.560 192 P HA -0.177 nan 4.420 nan 0.000 0.215 192 P C 1.541 178.855 177.300 0.025 0.000 1.153 192 P CA 1.522 64.636 63.100 0.024 0.000 0.853 192 P CB -0.101 31.610 31.700 0.018 0.000 0.788 193 T N -2.392 112.176 114.554 0.024 0.000 2.759 193 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 193 T C 1.838 176.559 174.700 0.034 0.000 1.042 193 T CA 1.229 63.338 62.100 0.015 0.000 1.140 193 T CB -1.307 67.558 68.868 -0.005 0.000 0.864 193 T HN 0.063 nan 8.240 nan 0.000 0.455 194 I N 0.898 121.502 120.570 0.056 0.000 2.333 194 I HA 0.004 4.173 4.170 -0.001 0.000 0.246 194 I C 2.844 179.016 176.117 0.092 0.000 1.106 194 I CA 0.996 62.357 61.300 0.102 0.000 1.411 194 I CB -0.316 37.779 38.000 0.159 0.000 1.082 194 I HN 0.185 nan 8.210 nan 0.000 0.420 195 K N 1.302 121.738 120.400 0.059 0.000 2.063 195 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 195 K C 2.315 178.924 176.600 0.014 0.000 1.048 195 K CA 1.547 57.853 56.287 0.032 0.000 0.928 195 K CB 0.001 32.514 32.500 0.020 0.000 0.713 195 K HN 0.195 nan 8.250 nan 0.000 0.442 196 R N -0.724 119.789 120.500 0.022 0.000 2.092 196 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 196 R C 2.246 178.552 176.300 0.009 0.000 1.119 196 R CA 1.368 57.472 56.100 0.008 0.000 0.970 196 R CB -0.342 29.965 30.300 0.012 0.000 0.864 196 R HN 0.220 nan 8.270 nan 0.000 0.440 197 F N 1.421 121.282 119.950 -0.149 0.000 2.171 197 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 197 F C 1.744 177.391 175.800 -0.255 0.000 1.090 197 F CA 1.292 59.149 58.000 -0.238 0.000 1.293 197 F CB -0.066 38.723 39.000 -0.352 0.000 1.013 197 F HN -0.093 nan 8.300 nan 0.000 0.486 198 L N -0.404 120.712 121.223 -0.177 0.000 2.376 198 L HA -0.039 4.301 4.340 -0.001 0.000 0.219 198 L C 0.743 177.505 176.870 -0.181 0.000 1.133 198 L CA 0.408 55.120 54.840 -0.213 0.000 0.816 198 L CB -0.597 41.428 42.059 -0.056 0.000 0.933 198 L HN 0.042 nan 8.230 nan 0.000 0.449 199 E N 0.170 120.284 120.200 -0.144 0.000 2.349 199 E HA 0.188 4.537 4.350 -0.001 0.000 0.262 199 E C -2.128 174.388 176.600 -0.141 0.000 1.088 199 E CA -2.060 54.273 56.400 -0.112 0.000 0.899 199 E CB 0.386 30.042 29.700 -0.072 0.000 1.044 199 E HN -0.079 nan 8.360 nan 0.000 0.420 200 P HA 0.012 nan 4.420 nan 0.000 0.269 200 P C 0.487 177.726 177.300 -0.101 0.000 1.215 200 P CA 0.668 63.704 63.100 -0.107 0.000 0.780 200 P CB 0.503 32.158 31.700 -0.075 0.000 0.898 201 G N 0.566 109.305 108.800 -0.101 0.000 2.225 201 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 201 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 201 G C 0.572 175.410 174.900 -0.103 0.000 0.988 201 G CA 0.387 45.436 45.100 -0.085 0.000 0.625 201 G HN 0.846 nan 8.290 nan 0.000 0.527 202 S N -0.167 115.446 115.700 -0.145 0.000 2.634 202 S HA 0.475 4.945 4.470 -0.001 0.000 0.254 202 S C 1.068 175.573 174.600 -0.159 0.000 1.299 202 S CA 0.669 58.771 58.200 -0.163 0.000 0.974 202 S CB 0.802 63.835 63.200 -0.277 0.000 1.001 202 S HN 0.335 nan 8.310 nan 0.000 0.584 203 K N -0.145 120.196 120.400 -0.099 0.000 2.417 203 K HA 0.140 4.460 4.320 -0.001 0.000 0.196 203 K C 0.396 176.998 176.600 0.003 0.000 1.023 203 K CA -0.129 56.162 56.287 0.007 0.000 1.122 203 K CB -0.045 32.477 32.500 0.037 0.000 0.850 203 K HN 0.511 nan 8.250 nan 0.000 0.521 204 K N 2.337 122.484 120.400 -0.421 0.000 2.484 204 K HA -0.035 4.284 4.320 -0.001 0.000 0.280 204 K C -0.220 176.232 176.600 -0.245 0.000 1.013 204 K CA 0.421 56.325 56.287 -0.638 0.000 1.029 204 K CB 0.529 32.235 32.500 -1.323 0.000 0.902 204 K HN -0.218 nan 8.250 nan 0.000 0.481 205 K N 4.969 125.309 120.400 -0.100 0.000 2.098 205 K HA 0.364 4.684 4.320 -0.001 0.000 0.261 205 K C -2.244 174.305 176.600 -0.086 0.000 0.987 205 K CA -1.976 54.273 56.287 -0.064 0.000 0.916 205 K CB 1.171 33.663 32.500 -0.014 0.000 1.039 205 K HN 0.559 nan 8.250 nan 0.000 0.455 206 P HA 0.280 nan 4.420 nan 0.000 0.276 206 P C -2.599 174.648 177.300 -0.088 0.000 1.261 206 P CA -1.659 61.391 63.100 -0.084 0.000 0.800 206 P CB -0.397 31.255 31.700 -0.080 0.000 1.066 207 P HA 0.133 nan 4.420 nan 0.000 0.267 207 P C -2.109 175.133 177.300 -0.097 0.000 1.200 207 P CA -0.782 62.283 63.100 -0.059 0.000 0.772 207 P CB -1.286 30.399 31.700 -0.025 0.000 0.855 208 P HA 0.119 nan 4.420 nan 0.000 0.276 208 P C -0.814 176.481 177.300 -0.009 0.000 1.235 208 P CA 0.049 63.055 63.100 -0.157 0.000 0.772 208 P CB 0.613 32.222 31.700 -0.152 0.000 0.871 209 D N 0.878 121.305 120.400 0.044 0.000 2.569 209 D HA 0.098 4.738 4.640 -0.001 0.000 0.266 209 D C 0.909 177.255 176.300 0.076 0.000 1.164 209 D CA -0.662 53.367 54.000 0.048 0.000 1.071 209 D CB 0.525 41.344 40.800 0.031 0.000 1.183 209 D HN 0.260 nan 8.370 nan 0.000 0.613 210 E N -0.642 119.587 120.200 0.048 0.000 2.150 210 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 210 E C 1.912 178.547 176.600 0.058 0.000 0.985 210 E CA 0.568 56.995 56.400 0.045 0.000 0.814 210 E CB -0.041 29.680 29.700 0.035 0.000 0.752 210 E HN 0.452 nan 8.360 nan 0.000 0.466 211 I N 0.580 121.187 120.570 0.063 0.000 2.099 211 I HA -0.300 3.869 4.170 -0.001 0.000 0.239 211 I C 2.485 178.647 176.117 0.076 0.000 1.066 211 I CA 1.438 62.774 61.300 0.061 0.000 1.324 211 I CB -1.006 37.025 38.000 0.052 0.000 1.037 211 I HN 0.227 nan 8.210 nan 0.000 0.401 212 Y N 0.584 120.876 120.300 -0.014 0.000 2.207 212 Y HA -0.251 4.299 4.550 -0.001 0.000 0.287 212 Y C 2.359 178.260 175.900 0.003 0.000 1.156 212 Y CA 1.683 59.775 58.100 -0.012 0.000 1.182 212 Y CB -0.389 38.058 38.460 -0.022 0.000 0.979 212 Y HN -0.021 nan 8.280 nan 0.000 0.521 213 V N 0.918 120.784 119.914 -0.079 0.000 2.323 213 V HA -0.261 3.859 4.120 -0.001 0.000 0.244 213 V C 2.465 178.540 176.094 -0.032 0.000 1.041 213 V CA 2.166 64.351 62.300 -0.192 0.000 1.025 213 V CB -0.579 31.164 31.823 -0.135 0.000 0.656 213 V HN 0.343 nan 8.190 nan 0.000 0.451 214 R N -0.112 120.435 120.500 0.079 0.000 2.091 214 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 214 R C 2.372 178.720 176.300 0.079 0.000 1.136 214 R CA 2.034 58.224 56.100 0.150 0.000 0.959 214 R CB -0.852 29.501 30.300 0.088 0.000 0.856 214 R HN 0.524 nan 8.270 nan 0.000 0.437 215 T N 0.764 115.304 114.554 -0.024 0.000 2.720 215 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 215 T C 1.965 176.602 174.700 -0.104 0.000 1.037 215 T CA 1.664 63.724 62.100 -0.067 0.000 1.144 215 T CB -0.297 68.517 68.868 -0.089 0.000 0.864 215 T HN 0.297 nan 8.240 nan 0.000 0.444 216 V N -0.798 119.005 119.914 -0.185 0.000 2.591 216 V HA -0.043 4.076 4.120 -0.001 0.000 0.249 216 V C 2.074 178.225 176.094 0.095 0.000 1.053 216 V CA 0.981 63.231 62.300 -0.083 0.000 1.068 216 V CB -1.016 30.732 31.823 -0.126 0.000 0.689 216 V HN 0.337 nan 8.190 nan 0.000 0.462 217 Y N 1.922 122.282 120.300 0.099 0.000 2.114 217 Y HA -0.203 4.346 4.550 -0.001 0.000 0.282 217 Y C 2.676 178.603 175.900 0.044 0.000 1.165 217 Y CA 2.471 60.627 58.100 0.094 0.000 1.148 217 Y CB -1.101 37.411 38.460 0.086 0.000 0.972 217 Y HN 0.470 nan 8.280 nan 0.000 0.504 218 N N 0.048 118.848 118.700 0.167 0.000 2.120 218 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 218 N C 1.699 177.198 175.510 -0.019 0.000 1.024 218 N CA 1.379 54.464 53.050 0.059 0.000 0.852 218 N CB -0.370 38.132 38.487 0.024 0.000 1.003 218 N HN 0.292 nan 8.380 nan 0.000 0.424 219 I N -0.921 119.581 120.570 -0.113 0.000 2.226 219 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 219 I C 0.555 176.437 176.117 -0.393 0.000 1.100 219 I CA 0.969 62.068 61.300 -0.334 0.000 1.374 219 I CB -0.109 37.512 38.000 -0.632 0.000 1.057 219 I HN 0.117 nan 8.210 nan 0.000 0.413 220 F N 1.321 121.266 119.950 -0.009 0.000 2.645 220 F HA 0.175 4.702 4.527 -0.001 0.000 0.300 220 F C 1.485 177.297 175.800 0.020 0.000 1.115 220 F CA -0.529 57.467 58.000 -0.008 0.000 1.355 220 F CB -0.470 38.498 39.000 -0.054 0.000 1.026 220 F HN 0.002 nan 8.300 nan 0.000 0.536 221 R N 0.000 120.582 120.500 0.137 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 221 R CA 0.000 56.161 56.100 0.102 0.000 0.921 221 R CB 0.000 30.338 30.300 0.063 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535