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 1xah_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DXXXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDXXXX DATA SEQUENCE XXXXTLYQYM LXXXXXXXXG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 5.866 126.269 120.400 0.005 0.000 2.367 2 K HA 0.663 4.983 4.320 -0.001 0.000 0.263 2 K C -1.673 174.841 176.600 -0.144 0.000 1.000 2 K CA -0.522 55.692 56.287 -0.121 0.000 0.891 2 K CB 1.016 33.412 32.500 -0.173 0.000 1.117 2 K HN 0.789 nan 8.250 nan 0.000 0.443 3 L N 2.486 123.617 121.223 -0.154 0.000 2.416 3 L HA 0.514 4.854 4.340 -0.001 0.000 0.263 3 L C -0.282 176.465 176.870 -0.203 0.000 1.065 3 L CA -0.857 53.901 54.840 -0.136 0.000 0.798 3 L CB 1.536 43.545 42.059 -0.084 0.000 1.267 3 L HN 0.690 nan 8.230 nan 0.000 0.467 4 Q N -0.383 119.297 119.800 -0.200 0.000 2.438 4 Q HA 0.258 4.597 4.340 -0.001 0.000 0.272 4 Q C -1.153 174.678 176.000 -0.281 0.000 0.994 4 Q CA -0.609 55.047 55.803 -0.245 0.000 0.887 4 Q CB 2.151 30.775 28.738 -0.189 0.000 1.432 4 Q HN 0.745 nan 8.270 nan 0.000 0.392 5 T N -0.564 113.749 114.554 -0.402 0.000 2.898 5 T HA 0.344 4.693 4.350 -0.001 0.000 0.301 5 T C 0.623 175.149 174.700 -0.291 0.000 1.049 5 T CA 0.179 62.023 62.100 -0.427 0.000 1.095 5 T CB 0.927 69.474 68.868 -0.535 0.000 0.976 5 T HN 0.667 nan 8.240 nan 0.000 0.539 6 T N -0.737 113.600 114.554 -0.362 0.000 3.393 6 T HA 0.322 4.671 4.350 -0.001 0.000 0.255 6 T C -0.372 174.201 174.700 -0.211 0.000 1.008 6 T CA -0.758 61.204 62.100 -0.230 0.000 1.053 6 T CB -1.022 67.732 68.868 -0.190 0.000 1.120 6 T HN 0.614 nan 8.240 nan 0.000 0.538 7 Y N 2.207 122.471 120.300 -0.060 0.000 2.299 7 Y HA 0.281 4.830 4.550 -0.001 0.000 0.335 7 Y C -0.623 175.261 175.900 -0.025 0.000 1.287 7 Y CA -2.160 55.918 58.100 -0.035 0.000 1.424 7 Y CB 0.573 39.023 38.460 -0.018 0.000 1.326 7 Y HN 0.070 nan 8.280 nan 0.000 0.567 8 P HA -0.131 nan 4.420 nan 0.000 0.218 8 P C -0.422 176.922 177.300 0.073 0.000 1.146 8 P CA 1.563 64.711 63.100 0.079 0.000 0.813 8 P CB 0.291 32.028 31.700 0.062 0.000 0.778 9 S N -2.588 113.172 115.700 0.100 0.000 2.595 9 S HA 0.314 4.784 4.470 -0.001 0.000 0.270 9 S C -0.933 173.715 174.600 0.080 0.000 1.145 9 S CA -0.920 57.324 58.200 0.073 0.000 0.825 9 S CB 0.094 63.319 63.200 0.041 0.000 1.107 9 S HN 0.134 nan 8.310 nan 0.000 0.461 10 N N 0.762 119.506 118.700 0.073 0.000 2.663 10 N HA -0.126 4.613 4.740 -0.001 0.000 0.263 10 N C -1.307 174.294 175.510 0.153 0.000 1.109 10 N CA 0.372 53.469 53.050 0.077 0.000 0.701 10 N CB -1.018 37.475 38.487 0.011 0.000 0.879 10 N HN 0.621 nan 8.380 nan 0.000 0.550 11 N N 0.887 119.691 118.700 0.174 0.000 2.404 11 N HA 0.526 5.266 4.740 -0.001 0.000 0.297 11 N C -0.812 174.818 175.510 0.200 0.000 1.163 11 N CA -0.260 52.905 53.050 0.190 0.000 0.864 11 N CB 1.101 39.632 38.487 0.072 0.000 1.247 11 N HN 0.306 nan 8.380 nan 0.000 0.510 12 Y N -1.657 118.686 120.300 0.072 0.000 2.499 12 Y HA 0.691 5.240 4.550 -0.001 0.000 0.347 12 Y C -2.877 173.009 175.900 -0.024 0.000 0.987 12 Y CA -2.681 55.437 58.100 0.032 0.000 1.044 12 Y CB 0.919 39.392 38.460 0.021 0.000 1.245 12 Y HN 0.322 nan 8.280 nan 0.000 0.461 13 P HA 0.421 nan 4.420 nan 0.000 0.278 13 P C -0.761 176.442 177.300 -0.162 0.000 1.258 13 P CA -0.259 62.716 63.100 -0.208 0.000 0.811 13 P CB 2.119 33.604 31.700 -0.357 0.000 1.063 14 I N 1.595 121.991 120.570 -0.292 0.000 2.583 14 I HA 0.197 4.366 4.170 -0.001 0.000 0.276 14 I C -0.604 175.441 176.117 -0.119 0.000 1.089 14 I CA -0.700 60.550 61.300 -0.083 0.000 1.103 14 I CB 0.772 38.774 38.000 0.003 0.000 1.209 14 I HN 0.212 nan 8.210 nan 0.000 0.484 15 Y N 5.254 125.612 120.300 0.096 0.000 2.585 15 Y HA 0.259 4.808 4.550 -0.001 0.000 0.354 15 Y C 0.409 176.418 175.900 0.183 0.000 1.024 15 Y CA -0.594 57.560 58.100 0.089 0.000 1.321 15 Y CB 0.481 38.961 38.460 0.034 0.000 1.151 15 Y HN 0.193 nan 8.280 nan 0.000 0.525 16 V N 4.142 124.207 119.914 0.251 0.000 2.294 16 V HA 0.469 4.589 4.120 -0.001 0.000 0.272 16 V C -0.380 175.781 176.094 0.112 0.000 1.027 16 V CA -0.731 61.666 62.300 0.163 0.000 0.823 16 V CB 0.212 32.096 31.823 0.102 0.000 1.030 16 V HN 0.817 nan 8.190 nan 0.000 0.457 17 E N 2.600 122.854 120.200 0.089 0.000 2.392 17 E HA 0.355 4.705 4.350 -0.001 0.000 0.281 17 E C -1.350 175.261 176.600 0.018 0.000 1.088 17 E CA -1.028 55.426 56.400 0.090 0.000 0.850 17 E CB 1.050 30.863 29.700 0.188 0.000 1.267 17 E HN 0.556 nan 8.360 nan 0.000 0.438 18 H N 0.324 119.394 119.070 -0.000 0.000 2.955 18 H HA 0.270 4.826 4.556 -0.001 0.000 0.290 18 H C 0.977 176.271 175.328 -0.058 0.000 1.047 18 H CA 1.678 57.703 56.048 -0.039 0.000 1.484 18 H CB 1.190 30.934 29.762 -0.030 0.000 1.501 18 H HN 0.964 nan 8.280 nan 0.000 0.521 19 G N 2.556 111.332 108.800 -0.041 0.000 2.157 19 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.239 19 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.239 19 G C 1.282 176.111 174.900 -0.118 0.000 0.982 19 G CA 0.238 45.279 45.100 -0.098 0.000 0.650 19 G HN 0.742 nan 8.290 nan 0.000 0.527 20 A N 0.075 122.882 122.820 -0.020 0.000 2.178 20 A HA 0.236 4.556 4.320 -0.001 0.000 0.218 20 A C 2.132 179.750 177.584 0.057 0.000 1.157 20 A CA 1.607 53.701 52.037 0.094 0.000 0.689 20 A CB -0.284 18.911 19.000 0.325 0.000 0.787 20 A HN 1.324 nan 8.150 nan 0.000 0.465 21 I N 0.179 120.743 120.570 -0.011 0.000 2.530 21 I HA -0.324 3.845 4.170 -0.001 0.000 0.257 21 I C 2.364 178.487 176.117 0.011 0.000 1.179 21 I CA 1.963 63.294 61.300 0.052 0.000 1.440 21 I CB -0.143 37.824 38.000 -0.055 0.000 1.087 21 I HN 0.585 nan 8.210 nan 0.000 0.440 22 K N 0.137 120.442 120.400 -0.157 0.000 2.057 22 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 22 K C 1.797 178.314 176.600 -0.139 0.000 1.049 22 K CA 1.662 57.826 56.287 -0.204 0.000 0.931 22 K CB -0.902 31.374 32.500 -0.373 0.000 0.714 22 K HN 0.277 nan 8.250 nan 0.000 0.440 23 Y N 1.922 122.199 120.300 -0.039 0.000 2.465 23 Y HA -0.056 4.493 4.550 -0.001 0.000 0.289 23 Y C 2.026 177.990 175.900 0.107 0.000 1.150 23 Y CA 0.441 58.496 58.100 -0.076 0.000 1.293 23 Y CB -0.562 37.708 38.460 -0.316 0.000 0.977 23 Y HN 0.032 nan 8.280 nan 0.000 0.556 24 I N -0.789 119.943 120.570 0.270 0.000 2.286 24 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 24 I C 2.675 178.953 176.117 0.267 0.000 1.115 24 I CA 1.292 62.769 61.300 0.294 0.000 1.392 24 I CB -0.921 37.228 38.000 0.250 0.000 1.065 24 I HN 0.276 nan 8.210 nan 0.000 0.418 25 G N 1.266 110.169 108.800 0.172 0.000 2.459 25 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.217 25 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.217 25 G C 1.739 176.687 174.900 0.080 0.000 1.183 25 G CA 1.647 46.817 45.100 0.116 0.000 0.776 25 G HN 0.463 nan 8.290 nan 0.000 0.552 26 T N -2.316 112.265 114.554 0.045 0.000 2.896 26 T HA -0.188 4.161 4.350 -0.001 0.000 0.270 26 T C 1.948 176.525 174.700 -0.205 0.000 1.104 26 T CA 1.670 63.721 62.100 -0.082 0.000 1.115 26 T CB -0.375 68.422 68.868 -0.119 0.000 0.843 26 T HN 0.395 nan 8.240 nan 0.000 0.523 27 Y N 0.427 120.697 120.300 -0.050 0.000 2.351 27 Y HA 0.449 4.999 4.550 -0.001 0.000 0.291 27 Y C 2.360 178.053 175.900 -0.345 0.000 1.153 27 Y CA -0.350 57.640 58.100 -0.183 0.000 1.193 27 Y CB -0.306 38.166 38.460 0.019 0.000 1.187 27 Y HN 0.016 nan 8.280 nan 0.000 0.524 28 L N 0.814 122.131 121.223 0.158 0.000 2.326 28 L HA -0.384 3.955 4.340 -0.001 0.000 0.218 28 L C 1.878 178.774 176.870 0.043 0.000 1.098 28 L CA 2.008 56.975 54.840 0.213 0.000 0.778 28 L CB -0.566 41.619 42.059 0.210 0.000 0.893 28 L HN 0.432 nan 8.230 nan 0.000 0.440 29 N N 0.045 118.696 118.700 -0.082 0.000 2.106 29 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 29 N C 1.650 177.074 175.510 -0.143 0.000 1.029 29 N CA 0.932 53.933 53.050 -0.083 0.000 0.848 29 N CB 0.023 38.457 38.487 -0.088 0.000 1.007 29 N HN 0.402 nan 8.380 nan 0.000 0.423 30 Q N -0.260 119.331 119.800 -0.348 0.000 2.307 30 Q HA -0.006 4.334 4.340 -0.001 0.000 0.216 30 Q C -0.994 174.825 176.000 -0.302 0.000 0.931 30 Q CA 0.361 55.954 55.803 -0.349 0.000 0.953 30 Q CB -0.247 28.236 28.738 -0.424 0.000 1.006 30 Q HN 0.265 nan 8.270 nan 0.000 0.472 31 F N 0.675 120.665 119.950 0.066 0.000 2.529 31 F HA 0.326 4.853 4.527 -0.001 0.000 0.320 31 F C 0.740 176.591 175.800 0.086 0.000 1.118 31 F CA -1.954 56.103 58.000 0.096 0.000 0.915 31 F CB 1.719 40.787 39.000 0.112 0.000 1.161 31 F HN -0.171 nan 8.300 nan 0.000 0.445 32 D N 0.992 121.576 120.400 0.306 0.000 2.106 32 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 32 D C 0.218 176.612 176.300 0.157 0.000 0.988 32 D CA 1.555 55.666 54.000 0.186 0.000 0.845 32 D CB 0.153 41.047 40.800 0.157 0.000 0.990 32 D HN 0.536 nan 8.370 nan 0.000 0.448 33 Q N -0.292 119.581 119.800 0.122 0.000 2.348 33 Q HA 0.571 4.911 4.340 -0.001 0.000 0.271 33 Q C -1.057 174.918 176.000 -0.042 0.000 1.067 33 Q CA -0.512 55.287 55.803 -0.006 0.000 0.839 33 Q CB 2.489 31.138 28.738 -0.149 0.000 1.354 33 Q HN -0.095 nan 8.270 nan 0.000 0.447 34 S N 1.186 116.795 115.700 -0.152 0.000 2.672 34 S HA 0.510 4.980 4.470 -0.001 0.000 0.291 34 S C -1.337 173.121 174.600 -0.238 0.000 1.145 34 S CA -0.613 57.537 58.200 -0.084 0.000 1.013 34 S CB 0.490 63.743 63.200 0.089 0.000 1.017 34 S HN 0.357 nan 8.310 nan 0.000 0.487 35 F N 2.367 122.313 119.950 -0.006 0.000 2.361 35 F HA 0.416 4.942 4.527 -0.001 0.000 0.364 35 F C 0.074 175.876 175.800 0.004 0.000 1.120 35 F CA -0.799 57.197 58.000 -0.006 0.000 1.102 35 F CB 0.927 39.869 39.000 -0.096 0.000 1.183 35 F HN 0.401 nan 8.300 nan 0.000 0.476 36 L N 5.684 126.994 121.223 0.144 0.000 2.401 36 L HA 0.325 4.664 4.340 -0.001 0.000 0.283 36 L C -0.906 175.993 176.870 0.049 0.000 1.151 36 L CA -0.222 54.642 54.840 0.039 0.000 0.942 36 L CB -0.405 41.633 42.059 -0.036 0.000 1.283 36 L HN 0.402 nan 8.230 nan 0.000 0.442 37 L N 6.093 127.352 121.223 0.060 0.000 2.325 37 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 37 L C -0.079 176.802 176.870 0.020 0.000 1.089 37 L CA 0.680 55.557 54.840 0.063 0.000 0.836 37 L CB 0.821 42.934 42.059 0.090 0.000 1.184 37 L HN 0.519 nan 8.230 nan 0.000 0.444 38 I N 2.371 122.947 120.570 0.010 0.000 2.608 38 I HA 0.315 4.484 4.170 -0.001 0.000 0.295 38 I C -0.281 175.854 176.117 0.031 0.000 1.049 38 I CA -0.775 60.524 61.300 -0.002 0.000 1.063 38 I CB 1.740 39.721 38.000 -0.031 0.000 1.248 38 I HN 0.488 nan 8.210 nan 0.000 0.424 39 D N 5.820 126.244 120.400 0.039 0.000 2.458 39 D HA -0.074 4.566 4.640 -0.001 0.000 0.243 39 D C 0.962 177.293 176.300 0.052 0.000 1.146 39 D CA 0.619 54.633 54.000 0.022 0.000 0.877 39 D CB 1.274 42.099 40.800 0.041 0.000 1.176 39 D HN 0.737 nan 8.370 nan 0.000 0.461 40 E N 3.338 123.521 120.200 -0.029 0.000 2.086 40 E HA -0.276 4.073 4.350 -0.001 0.000 0.205 40 E C 1.388 178.093 176.600 0.175 0.000 1.027 40 E CA 1.562 57.967 56.400 0.008 0.000 0.830 40 E CB -0.073 29.557 29.700 -0.116 0.000 0.751 40 E HN 0.717 nan 8.360 nan 0.000 0.456 41 Y N -0.270 120.081 120.300 0.085 0.000 2.133 41 Y HA -0.184 4.365 4.550 -0.001 0.000 0.287 41 Y C 2.617 178.647 175.900 0.218 0.000 1.134 41 Y CA 0.469 58.640 58.100 0.119 0.000 1.133 41 Y CB -0.071 38.477 38.460 0.146 0.000 0.987 41 Y HN -0.031 nan 8.280 nan 0.000 0.502 42 V N 0.746 120.919 119.914 0.432 0.000 2.439 42 V HA -0.365 3.754 4.120 -0.001 0.000 0.253 42 V C 1.846 178.235 176.094 0.492 0.000 1.074 42 V CA 2.243 64.836 62.300 0.489 0.000 1.076 42 V CB -0.833 31.205 31.823 0.358 0.000 0.664 42 V HN 0.466 nan 8.190 nan 0.000 0.461 43 N N -0.305 118.599 118.700 0.339 0.000 2.244 43 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 43 N C 1.893 177.544 175.510 0.235 0.000 1.016 43 N CA 1.111 54.342 53.050 0.302 0.000 0.866 43 N CB -0.081 38.526 38.487 0.200 0.000 0.980 43 N HN 0.419 nan 8.380 nan 0.000 0.430 44 Q N -0.484 119.415 119.800 0.164 0.000 2.050 44 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 44 Q C 1.734 177.705 176.000 -0.048 0.000 0.980 44 Q CA 1.410 57.229 55.803 0.026 0.000 0.840 44 Q CB -0.791 27.903 28.738 -0.073 0.000 0.898 44 Q HN 0.562 nan 8.270 nan 0.000 0.424 45 Y N -0.552 119.643 120.300 -0.175 0.000 2.181 45 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 45 Y C 1.208 176.689 175.900 -0.698 0.000 1.146 45 Y CA 1.144 58.889 58.100 -0.593 0.000 1.164 45 Y CB 0.039 37.864 38.460 -1.058 0.000 0.982 45 Y HN 0.061 nan 8.280 nan 0.000 0.515 46 F N -2.843 117.321 119.950 0.356 0.000 2.815 46 F HA 0.472 4.999 4.527 -0.001 0.000 0.323 46 F C 1.495 177.433 175.800 0.229 0.000 1.151 46 F CA -0.078 58.074 58.000 0.253 0.000 1.191 46 F CB -0.633 38.556 39.000 0.314 0.000 1.069 46 F HN -0.137 nan 8.300 nan 0.000 0.514 47 A N 0.756 123.800 122.820 0.373 0.000 1.997 47 A HA -0.279 4.041 4.320 -0.001 0.000 0.221 47 A C 1.979 179.727 177.584 0.274 0.000 1.172 47 A CA 2.437 54.687 52.037 0.355 0.000 0.645 47 A CB -0.795 18.338 19.000 0.222 0.000 0.813 47 A HN 0.583 nan 8.150 nan 0.000 0.454 48 N N -0.721 118.079 118.700 0.166 0.000 2.171 48 N HA -0.098 4.642 4.740 -0.001 0.000 0.184 48 N C 1.381 176.899 175.510 0.014 0.000 1.021 48 N CA 0.876 53.982 53.050 0.093 0.000 0.854 48 N CB -0.100 38.427 38.487 0.067 0.000 0.994 48 N HN 0.230 nan 8.380 nan 0.000 0.426 49 K N 0.418 120.757 120.400 -0.101 0.000 2.442 49 K HA -0.114 4.205 4.320 -0.001 0.000 0.200 49 K C 0.724 177.064 176.600 -0.433 0.000 1.045 49 K CA 1.034 57.128 56.287 -0.323 0.000 0.937 49 K CB -0.132 32.069 32.500 -0.499 0.000 0.757 49 K HN 0.285 nan 8.250 nan 0.000 0.474 50 F N 0.123 120.173 119.950 0.167 0.000 2.694 50 F HA 0.160 4.687 4.527 -0.001 0.000 0.292 50 F C 0.903 176.766 175.800 0.104 0.000 1.121 50 F CA -0.895 57.188 58.000 0.139 0.000 1.352 50 F CB -0.197 38.899 39.000 0.161 0.000 1.107 50 F HN -0.147 nan 8.300 nan 0.000 0.597 59 V N 2.778 122.692 119.914 -0.001 0.000 2.394 59 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 59 V C -0.872 175.189 176.094 -0.054 0.000 1.031 59 V CA -0.249 62.074 62.300 0.039 0.000 0.881 59 V CB 0.753 32.604 31.823 0.046 0.000 0.982 59 V HN 0.225 nan 8.190 nan 0.000 0.451 60 H N 2.468 121.435 119.070 -0.171 0.000 2.529 60 H HA 0.522 5.078 4.556 -0.001 0.000 0.348 60 H C -0.273 175.095 175.328 0.068 0.000 1.079 60 H CA -0.854 55.171 56.048 -0.039 0.000 1.198 60 H CB 1.333 31.051 29.762 -0.073 0.000 1.521 60 H HN 0.570 nan 8.280 nan 0.000 0.514 61 K N 2.643 123.166 120.400 0.204 0.000 2.248 61 K HA 0.441 4.761 4.320 -0.001 0.000 0.281 61 K C -1.131 175.567 176.600 0.162 0.000 1.054 61 K CA -0.532 55.845 56.287 0.149 0.000 0.903 61 K CB 0.573 33.138 32.500 0.108 0.000 1.077 61 K HN 0.381 nan 8.250 nan 0.000 0.474 62 V N 6.598 126.586 119.914 0.123 0.000 2.313 62 V HA 0.271 4.390 4.120 -0.001 0.000 0.278 62 V C -0.112 175.981 176.094 -0.002 0.000 1.017 62 V CA -0.938 61.378 62.300 0.026 0.000 0.823 62 V CB 0.977 32.817 31.823 0.029 0.000 1.010 62 V HN 0.707 nan 8.190 nan 0.000 0.443 63 I N 6.724 127.275 120.570 -0.032 0.000 2.352 63 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 63 I C 0.289 176.371 176.117 -0.057 0.000 1.036 63 I CA 0.164 61.453 61.300 -0.019 0.000 1.336 63 I CB 0.978 38.976 38.000 -0.004 0.000 1.407 63 I HN 0.596 nan 8.210 nan 0.000 0.497 64 I N 5.655 126.195 120.570 -0.051 0.000 2.982 64 I HA 0.658 4.828 4.170 -0.001 0.000 0.312 64 I C -2.613 173.413 176.117 -0.152 0.000 1.041 64 I CA -2.646 58.591 61.300 -0.106 0.000 1.053 64 I CB 1.457 39.407 38.000 -0.084 0.000 1.248 64 I HN 0.189 nan 8.210 nan 0.000 0.471 65 P HA 0.036 nan 4.420 nan 0.000 0.270 65 P C -0.826 176.314 177.300 -0.267 0.000 1.221 65 P CA -0.069 62.893 63.100 -0.230 0.000 0.788 65 P CB 0.394 31.950 31.700 -0.239 0.000 0.904 66 A N 2.042 124.643 122.820 -0.365 0.000 2.362 66 A HA 0.545 4.865 4.320 -0.001 0.000 0.276 66 A C 1.124 178.534 177.584 -0.290 0.000 1.153 66 A CA 0.519 52.267 52.037 -0.481 0.000 0.813 66 A CB -1.144 17.164 19.000 -1.154 0.000 1.081 66 A HN 0.790 nan 8.150 nan 0.000 0.507 67 G N 2.151 110.843 108.800 -0.180 0.000 2.596 67 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.295 67 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.295 67 G C 0.834 175.665 174.900 -0.114 0.000 1.240 67 G CA 0.887 45.926 45.100 -0.102 0.000 0.985 67 G HN 1.021 nan 8.290 nan 0.000 0.555 68 E N 0.666 120.816 120.200 -0.084 0.000 2.396 68 E HA -0.049 4.300 4.350 -0.001 0.000 0.200 68 E C 2.395 178.929 176.600 -0.110 0.000 1.023 68 E CA 1.808 58.160 56.400 -0.080 0.000 0.857 68 E CB -0.159 29.515 29.700 -0.044 0.000 0.775 68 E HN 0.565 nan 8.360 nan 0.000 0.525 69 K N -1.228 119.089 120.400 -0.139 0.000 2.283 69 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 69 K C 1.975 178.448 176.600 -0.211 0.000 1.048 69 K CA 1.388 57.583 56.287 -0.153 0.000 0.948 69 K CB -0.050 32.354 32.500 -0.160 0.000 0.742 69 K HN 0.046 nan 8.250 nan 0.000 0.458 70 T N 0.719 115.096 114.554 -0.295 0.000 3.054 70 T HA 0.030 4.379 4.350 -0.001 0.000 0.259 70 T C 0.618 174.947 174.700 -0.618 0.000 1.092 70 T CA 0.447 62.225 62.100 -0.537 0.000 1.121 70 T CB 0.156 68.611 68.868 -0.689 0.000 0.912 70 T HN 0.030 nan 8.240 nan 0.000 0.489 71 K N 3.316 123.543 120.400 -0.289 0.000 3.006 71 K HA 0.137 4.456 4.320 -0.001 0.000 0.265 71 K C 0.075 176.655 176.600 -0.033 0.000 1.279 71 K CA -0.179 56.046 56.287 -0.102 0.000 1.229 71 K CB -0.078 32.394 32.500 -0.046 0.000 1.555 71 K HN 0.405 nan 8.250 nan 0.000 0.300 72 T N -3.694 110.847 114.554 -0.022 0.000 2.924 72 T HA 0.259 4.608 4.350 -0.001 0.000 0.291 72 T C 0.596 175.424 174.700 0.212 0.000 1.045 72 T CA -0.894 61.253 62.100 0.079 0.000 1.015 72 T CB 0.923 69.817 68.868 0.044 0.000 1.103 72 T HN 0.098 nan 8.240 nan 0.000 0.496 73 F N 1.143 121.166 119.950 0.123 0.000 2.186 73 F HA 0.081 4.607 4.527 -0.001 0.000 0.299 73 F C 2.127 178.045 175.800 0.197 0.000 1.090 73 F CA 1.385 59.511 58.000 0.209 0.000 1.307 73 F CB -0.341 38.741 39.000 0.136 0.000 1.019 73 F HN 0.683 nan 8.300 nan 0.000 0.489 74 E N -0.220 120.196 120.200 0.360 0.000 2.031 74 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 74 E C 2.094 178.792 176.600 0.164 0.000 0.994 74 E CA 1.526 58.052 56.400 0.210 0.000 0.800 74 E CB -0.568 29.195 29.700 0.105 0.000 0.752 74 E HN 0.301 nan 8.360 nan 0.000 0.447 75 Q N -0.561 119.313 119.800 0.124 0.000 2.224 75 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 75 Q C 1.862 178.044 176.000 0.302 0.000 0.970 75 Q CA 1.316 57.165 55.803 0.077 0.000 0.865 75 Q CB -0.453 28.187 28.738 -0.163 0.000 0.922 75 Q HN 0.583 nan 8.270 nan 0.000 0.445 76 Y N -0.017 120.432 120.300 0.248 0.000 2.114 76 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 76 Y C 2.399 178.302 175.900 0.006 0.000 1.143 76 Y CA 1.892 60.102 58.100 0.184 0.000 1.135 76 Y CB 0.033 38.459 38.460 -0.057 0.000 0.980 76 Y HN 0.251 nan 8.280 nan 0.000 0.499 77 Q N 0.350 120.092 119.800 -0.097 0.000 2.084 77 Q HA -0.269 4.071 4.340 -0.001 0.000 0.202 77 Q C 2.331 178.257 176.000 -0.123 0.000 0.978 77 Q CA 1.880 57.565 55.803 -0.197 0.000 0.844 77 Q CB -0.225 28.515 28.738 0.004 0.000 0.898 77 Q HN 0.628 nan 8.270 nan 0.000 0.426 78 E N -0.825 119.366 120.200 -0.015 0.000 2.051 78 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 78 E C 1.674 178.280 176.600 0.009 0.000 0.991 78 E CA 1.707 58.111 56.400 0.005 0.000 0.799 78 E CB 0.067 29.781 29.700 0.024 0.000 0.748 78 E HN 0.351 nan 8.360 nan 0.000 0.449 79 T N 1.543 116.110 114.554 0.021 0.000 2.777 79 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 79 T C 1.944 176.572 174.700 -0.121 0.000 1.040 79 T CA 0.737 62.838 62.100 0.002 0.000 1.141 79 T CB -0.141 68.798 68.868 0.118 0.000 0.868 79 T HN 0.136 nan 8.240 nan 0.000 0.444 80 L N 0.754 121.830 121.223 -0.245 0.000 2.017 80 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 80 L C 2.933 179.650 176.870 -0.256 0.000 1.073 80 L CA 1.231 55.861 54.840 -0.349 0.000 0.745 80 L CB -0.355 41.391 42.059 -0.523 0.000 0.894 80 L HN 0.176 nan 8.230 nan 0.000 0.432 81 E N -0.583 119.508 120.200 -0.181 0.000 2.031 81 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 81 E C 1.944 178.499 176.600 -0.075 0.000 0.994 81 E CA 1.517 57.843 56.400 -0.122 0.000 0.800 81 E CB -0.562 29.093 29.700 -0.075 0.000 0.752 81 E HN 0.488 nan 8.360 nan 0.000 0.447 82 Y N 1.214 121.438 120.300 -0.128 0.000 2.207 82 Y HA -0.191 4.358 4.550 -0.001 0.000 0.287 82 Y C 2.185 178.020 175.900 -0.109 0.000 1.156 82 Y CA 1.489 59.553 58.100 -0.061 0.000 1.182 82 Y CB -0.246 38.191 38.460 -0.037 0.000 0.979 82 Y HN -0.042 nan 8.280 nan 0.000 0.521 83 I N -0.624 119.820 120.570 -0.210 0.000 2.286 83 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 83 I C 2.197 178.040 176.117 -0.456 0.000 1.104 83 I CA 0.967 61.864 61.300 -0.672 0.000 1.397 83 I CB -0.342 37.114 38.000 -0.907 0.000 1.072 83 I HN 0.226 nan 8.210 nan 0.000 0.417 84 L N 0.563 121.602 121.223 -0.307 0.000 2.131 84 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 84 L C 2.781 179.522 176.870 -0.214 0.000 1.092 84 L CA 1.605 56.309 54.840 -0.226 0.000 0.759 84 L CB -0.611 41.327 42.059 -0.202 0.000 0.903 84 L HN 0.365 nan 8.230 nan 0.000 0.435 85 S N -1.227 114.349 115.700 -0.207 0.000 2.419 85 S HA -0.228 4.242 4.470 -0.001 0.000 0.233 85 S C 1.494 175.894 174.600 -0.333 0.000 1.016 85 S CA 0.975 59.002 58.200 -0.288 0.000 0.974 85 S CB -0.604 62.445 63.200 -0.252 0.000 0.786 85 S HN 0.497 nan 8.310 nan 0.000 0.492 86 H N 1.570 120.454 119.070 -0.310 0.000 2.612 86 H HA 0.268 4.823 4.556 -0.001 0.000 0.285 86 H C -0.133 175.182 175.328 -0.021 0.000 1.066 86 H CA 0.237 56.208 56.048 -0.128 0.000 1.180 86 H CB -0.976 28.812 29.762 0.044 0.000 1.312 86 H HN 0.450 nan 8.280 nan 0.000 0.606 87 H N -0.796 118.311 119.070 0.062 0.000 2.387 87 H HA -0.139 4.416 4.556 -0.001 0.000 0.315 87 H C 0.511 175.877 175.328 0.064 0.000 0.955 87 H CA 0.772 56.841 56.048 0.035 0.000 1.046 87 H CB -1.732 28.042 29.762 0.021 0.000 1.615 87 H HN 0.347 nan 8.280 nan 0.000 0.346 88 V N 0.179 120.173 119.914 0.132 0.000 3.403 88 V HA 0.793 4.912 4.120 -0.001 0.000 0.305 88 V C 1.022 177.165 176.094 0.082 0.000 1.060 88 V CA 0.129 62.504 62.300 0.125 0.000 1.053 88 V CB 2.174 34.052 31.823 0.093 0.000 1.198 88 V HN 0.653 nan 8.190 nan 0.000 0.447 89 T N -1.110 113.488 114.554 0.074 0.000 2.858 89 T HA 0.515 4.865 4.350 -0.001 0.000 0.285 89 T C 0.560 175.272 174.700 0.020 0.000 1.052 89 T CA -0.791 61.339 62.100 0.050 0.000 1.009 89 T CB 1.711 70.622 68.868 0.070 0.000 1.241 89 T HN 0.621 nan 8.240 nan 0.000 0.542 90 R N -0.096 120.409 120.500 0.008 0.000 2.307 90 R HA 0.146 4.485 4.340 -0.001 0.000 0.199 90 R C 0.745 177.014 176.300 -0.052 0.000 1.000 90 R CA 0.494 56.572 56.100 -0.037 0.000 1.023 90 R CB -0.314 29.969 30.300 -0.028 0.000 0.908 90 R HN 0.560 nan 8.270 nan 0.000 0.473 91 N N 0.586 119.325 118.700 0.065 0.000 2.546 91 N HA 0.040 4.780 4.740 -0.001 0.000 0.286 91 N C -1.229 174.440 175.510 0.265 0.000 1.259 91 N CA 0.028 53.217 53.050 0.232 0.000 0.939 91 N CB 0.675 39.334 38.487 0.287 0.000 1.243 91 N HN -0.132 nan 8.380 nan 0.000 0.511 92 T N -0.009 114.600 114.554 0.091 0.000 2.895 92 T HA 0.732 5.082 4.350 -0.001 0.000 0.283 92 T C -0.518 174.126 174.700 -0.093 0.000 1.014 92 T CA -0.556 61.576 62.100 0.052 0.000 1.037 92 T CB 1.575 70.501 68.868 0.096 0.000 1.006 92 T HN 0.228 nan 8.240 nan 0.000 0.468 93 A N 2.797 125.477 122.820 -0.235 0.000 2.356 93 A HA 0.806 5.126 4.320 -0.001 0.000 0.323 93 A C -0.914 176.642 177.584 -0.046 0.000 1.119 93 A CA -0.699 51.131 52.037 -0.346 0.000 0.790 93 A CB 0.744 19.123 19.000 -1.035 0.000 1.273 93 A HN 0.675 nan 8.150 nan 0.000 0.452 94 I N 2.562 123.159 120.570 0.045 0.000 2.382 94 I HA 0.318 4.488 4.170 -0.001 0.000 0.285 94 I C -0.583 175.650 176.117 0.194 0.000 1.007 94 I CA -0.228 61.152 61.300 0.134 0.000 1.142 94 I CB 0.861 38.905 38.000 0.072 0.000 1.289 94 I HN 0.479 nan 8.210 nan 0.000 0.453 95 I N 5.377 126.013 120.570 0.109 0.000 2.312 95 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 95 I C 0.598 176.742 176.117 0.046 0.000 1.008 95 I CA -0.541 60.785 61.300 0.044 0.000 1.226 95 I CB 1.641 39.648 38.000 0.013 0.000 1.371 95 I HN 0.606 nan 8.210 nan 0.000 0.468 96 A N 7.332 130.183 122.820 0.051 0.000 2.391 96 A HA 0.528 4.847 4.320 -0.001 0.000 0.316 96 A C -0.246 177.310 177.584 -0.046 0.000 1.381 96 A CA -0.375 51.700 52.037 0.063 0.000 0.998 96 A CB 0.104 19.218 19.000 0.190 0.000 1.147 96 A HN 0.493 nan 8.150 nan 0.000 0.545 97 V N 3.283 123.143 119.914 -0.090 0.000 2.304 97 V HA 0.720 4.839 4.120 -0.001 0.000 0.269 97 V C 0.818 176.840 176.094 -0.121 0.000 1.036 97 V CA 0.756 62.955 62.300 -0.169 0.000 0.840 97 V CB -0.196 31.429 31.823 -0.329 0.000 1.036 97 V HN 1.413 nan 8.190 nan 0.000 0.466 98 G N 3.281 111.989 108.800 -0.154 0.000 2.351 98 G HA2 0.470 4.430 3.960 -0.001 0.000 0.279 98 G HA3 0.470 4.430 3.960 -0.001 0.000 0.279 98 G C -0.006 174.841 174.900 -0.089 0.000 1.297 98 G CA -0.061 44.979 45.100 -0.100 0.000 0.886 98 G HN 0.843 nan 8.290 nan 0.000 0.493 99 G N -0.945 107.836 108.800 -0.032 0.000 2.529 99 G HA2 0.485 4.444 3.960 -0.001 0.000 0.234 99 G HA3 0.485 4.444 3.960 -0.001 0.000 0.234 99 G C 1.433 176.320 174.900 -0.022 0.000 1.527 99 G CA 0.796 45.885 45.100 -0.018 0.000 1.062 99 G HN 1.713 nan 8.290 nan 0.000 0.558 100 G N -0.782 108.010 108.800 -0.013 0.000 2.494 100 G HA2 0.235 4.195 3.960 -0.001 0.000 0.216 100 G HA3 0.235 4.195 3.960 -0.001 0.000 0.216 100 G C 1.806 176.694 174.900 -0.020 0.000 1.140 100 G CA 1.473 46.558 45.100 -0.024 0.000 0.801 100 G HN 0.812 nan 8.290 nan 0.000 0.536 101 A N 1.048 123.856 122.820 -0.020 0.000 1.929 101 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 101 A C 2.624 180.228 177.584 0.033 0.000 1.176 101 A CA 2.484 54.510 52.037 -0.019 0.000 0.628 101 A CB -0.873 18.101 19.000 -0.043 0.000 0.816 101 A HN 0.463 nan 8.150 nan 0.000 0.444 102 T N -3.194 111.384 114.554 0.040 0.000 2.896 102 T HA 0.103 4.453 4.350 -0.001 0.000 0.263 102 T C 1.904 176.692 174.700 0.147 0.000 1.050 102 T CA 1.469 63.631 62.100 0.104 0.000 1.140 102 T CB -0.673 68.230 68.868 0.058 0.000 0.877 102 T HN 0.333 nan 8.240 nan 0.000 0.457 103 G N 1.329 110.186 108.800 0.095 0.000 2.402 103 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.216 103 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.216 103 G C 1.315 176.299 174.900 0.140 0.000 1.162 103 G CA 0.907 46.093 45.100 0.142 0.000 0.777 103 G HN 0.454 nan 8.290 nan 0.000 0.539 104 D N -0.225 120.213 120.400 0.063 0.000 2.117 104 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 104 D C 1.913 178.210 176.300 -0.005 0.000 0.982 104 D CA 0.449 54.445 54.000 -0.008 0.000 0.828 104 D CB -0.332 40.437 40.800 -0.052 0.000 0.967 104 D HN 0.279 nan 8.370 nan 0.000 0.464 105 F N 1.665 121.571 119.950 -0.075 0.000 2.039 105 F HA -0.062 4.464 4.527 -0.001 0.000 0.294 105 F C 2.213 177.974 175.800 -0.065 0.000 1.130 105 F CA 1.699 59.663 58.000 -0.060 0.000 1.189 105 F CB -0.630 38.341 39.000 -0.049 0.000 0.983 105 F HN -0.053 nan 8.300 nan 0.000 0.471 106 A N 0.426 123.139 122.820 -0.178 0.000 1.948 106 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 106 A C 2.441 179.733 177.584 -0.487 0.000 1.177 106 A CA 1.822 53.682 52.037 -0.294 0.000 0.636 106 A CB -1.913 17.115 19.000 0.046 0.000 0.815 106 A HN 0.589 nan 8.150 nan 0.000 0.449 107 G N -1.743 106.765 108.800 -0.487 0.000 2.408 107 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 107 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 107 G C 1.351 175.839 174.900 -0.687 0.000 1.150 107 G CA 1.070 45.538 45.100 -1.053 0.000 0.776 107 G HN 0.462 nan 8.290 nan 0.000 0.542 108 F N 1.121 120.696 119.950 -0.626 0.000 2.325 108 F HA 0.109 4.635 4.527 -0.001 0.000 0.299 108 F C 2.446 177.921 175.800 -0.543 0.000 1.090 108 F CA 0.126 57.774 58.000 -0.587 0.000 1.392 108 F CB -0.112 38.529 39.000 -0.597 0.000 1.053 108 F HN 0.006 nan 8.300 nan 0.000 0.521 109 V N 0.175 119.727 119.914 -0.603 0.000 2.255 109 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 109 V C 2.749 178.507 176.094 -0.559 0.000 1.038 109 V CA 1.725 63.687 62.300 -0.563 0.000 1.008 109 V CB -1.445 30.026 31.823 -0.587 0.000 0.645 109 V HN 0.334 nan 8.190 nan 0.000 0.449 110 A N -0.093 122.374 122.820 -0.588 0.000 2.024 110 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 110 A C 2.315 179.462 177.584 -0.729 0.000 1.164 110 A CA 2.057 53.777 52.037 -0.528 0.000 0.643 110 A CB -0.627 18.075 19.000 -0.496 0.000 0.806 110 A HN 0.585 nan 8.150 nan 0.000 0.451 111 A N -0.708 121.521 122.820 -0.984 0.000 1.968 111 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 111 A C 2.270 179.360 177.584 -0.823 0.000 1.169 111 A CA 2.149 53.324 52.037 -1.437 0.000 0.638 111 A CB -0.712 17.695 19.000 -0.988 0.000 0.812 111 A HN 0.739 nan 8.150 nan 0.000 0.446 112 T N -3.577 110.602 114.554 -0.625 0.000 2.990 112 T HA 0.305 4.654 4.350 -0.001 0.000 0.250 112 T C 0.451 174.929 174.700 -0.370 0.000 1.041 112 T CA -0.196 61.630 62.100 -0.457 0.000 1.010 112 T CB -0.380 68.185 68.868 -0.506 0.000 1.003 112 T HN 0.105 nan 8.240 nan 0.000 0.499 113 L N 3.871 124.858 121.223 -0.393 0.000 2.562 113 L HA 0.286 4.626 4.340 -0.001 0.000 0.271 113 L C 0.494 177.218 176.870 -0.244 0.000 1.167 113 L CA -0.018 54.631 54.840 -0.319 0.000 0.917 113 L CB -0.740 41.120 42.059 -0.332 0.000 1.187 113 L HN 0.402 nan 8.230 nan 0.000 0.482 114 L N 5.291 126.397 121.223 -0.194 0.000 3.843 114 L HA -0.387 3.952 4.340 -0.001 0.000 0.411 114 L C 1.076 177.869 176.870 -0.128 0.000 1.205 114 L CA 0.597 55.355 54.840 -0.138 0.000 0.945 114 L CB -1.632 40.359 42.059 -0.114 0.000 1.929 114 L HN 0.910 nan 8.230 nan 0.000 0.934 115 R N -2.594 117.813 120.500 -0.156 0.000 3.963 115 R HA -0.117 4.222 4.340 -0.001 0.000 0.394 115 R C 0.676 176.892 176.300 -0.139 0.000 1.131 115 R CA 0.933 56.954 56.100 -0.132 0.000 1.059 115 R CB -1.899 28.357 30.300 -0.073 0.000 1.614 115 R HN 1.174 nan 8.270 nan 0.000 0.546 116 G N -0.621 108.056 108.800 -0.204 0.000 3.313 116 G HA2 0.216 4.175 3.960 -0.001 0.000 0.659 116 G HA3 0.216 4.175 3.960 -0.001 0.000 0.659 116 G C -0.332 174.520 174.900 -0.081 0.000 1.286 116 G CA -0.462 44.524 45.100 -0.189 0.000 1.077 116 G HN 0.636 nan 8.290 nan 0.000 0.551 117 V N 0.106 119.950 119.914 -0.117 0.000 3.352 117 V HA 0.796 4.916 4.120 -0.001 0.000 0.299 117 V C 0.527 176.555 176.094 -0.110 0.000 1.228 117 V CA -1.452 60.739 62.300 -0.182 0.000 1.017 117 V CB 1.143 32.860 31.823 -0.177 0.000 1.237 117 V HN 0.817 nan 8.190 nan 0.000 0.472 118 H N 0.195 119.269 119.070 0.007 0.000 2.629 118 H HA 0.480 5.035 4.556 -0.001 0.000 0.357 118 H C -1.242 174.122 175.328 0.061 0.000 1.121 118 H CA -0.218 55.819 56.048 -0.019 0.000 1.406 118 H CB 1.210 30.796 29.762 -0.293 0.000 1.456 118 H HN 0.737 nan 8.280 nan 0.000 0.579 119 F N 3.185 123.156 119.950 0.036 0.000 2.612 119 F HA 0.377 4.903 4.527 -0.001 0.000 0.332 119 F C -1.207 174.554 175.800 -0.064 0.000 1.167 119 F CA -0.695 57.295 58.000 -0.016 0.000 0.970 119 F CB 0.726 39.768 39.000 0.071 0.000 1.234 119 F HN 0.314 nan 8.300 nan 0.000 0.453 120 I N 6.061 126.433 120.570 -0.331 0.000 2.339 120 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 120 I C -0.529 175.234 176.117 -0.590 0.000 0.994 120 I CA -0.773 60.264 61.300 -0.439 0.000 1.191 120 I CB 1.532 39.418 38.000 -0.190 0.000 1.343 120 I HN 0.465 nan 8.210 nan 0.000 0.458 121 Q N 5.669 125.085 119.800 -0.641 0.000 2.294 121 Q HA 0.327 4.666 4.340 -0.001 0.000 0.257 121 Q C -0.659 175.231 176.000 -0.183 0.000 0.955 121 Q CA -0.254 55.272 55.803 -0.463 0.000 0.936 121 Q CB 2.386 30.869 28.738 -0.426 0.000 1.188 121 Q HN 0.427 nan 8.270 nan 0.000 0.420 122 V N 6.079 125.922 119.914 -0.119 0.000 2.313 122 V HA 0.206 4.325 4.120 -0.001 0.000 0.262 122 V C -2.121 173.917 176.094 -0.094 0.000 1.011 122 V CA -1.432 60.859 62.300 -0.015 0.000 0.858 122 V CB 1.016 32.856 31.823 0.028 0.000 1.104 122 V HN 0.573 nan 8.190 nan 0.000 0.456 123 P HA 0.176 nan 4.420 nan 0.000 0.271 123 P C 0.537 177.743 177.300 -0.156 0.000 1.216 123 P CA 0.281 63.241 63.100 -0.233 0.000 0.776 123 P CB 1.452 32.857 31.700 -0.493 0.000 0.881 124 T N -2.330 112.113 114.554 -0.185 0.000 3.058 124 T HA 0.165 4.515 4.350 -0.001 0.000 0.278 124 T C 0.559 175.311 174.700 0.086 0.000 0.974 124 T CA -0.021 61.972 62.100 -0.178 0.000 0.893 124 T CB -0.447 68.023 68.868 -0.663 0.000 1.138 124 T HN 0.533 nan 8.240 nan 0.000 0.529 125 T N -1.126 113.494 114.554 0.110 0.000 2.926 125 T HA 0.680 5.029 4.350 -0.001 0.000 0.289 125 T C 1.220 176.083 174.700 0.271 0.000 1.054 125 T CA -0.998 61.203 62.100 0.169 0.000 1.015 125 T CB 1.287 70.224 68.868 0.115 0.000 1.167 125 T HN -0.003 nan 8.240 nan 0.000 0.526 126 I N 0.316 121.038 120.570 0.254 0.000 2.252 126 I HA -0.045 4.124 4.170 -0.001 0.000 0.245 126 I C 2.424 178.750 176.117 0.350 0.000 1.102 126 I CA 1.082 62.556 61.300 0.289 0.000 1.385 126 I CB -0.261 37.848 38.000 0.181 0.000 1.064 126 I HN 0.570 nan 8.210 nan 0.000 0.414 127 L N 0.691 122.079 121.223 0.275 0.000 2.456 127 L HA -0.109 4.231 4.340 -0.001 0.000 0.224 127 L C 2.357 179.363 176.870 0.226 0.000 1.148 127 L CA 0.667 55.682 54.840 0.292 0.000 0.825 127 L CB -0.167 42.023 42.059 0.218 0.000 0.937 127 L HN 0.212 nan 8.230 nan 0.000 0.450 128 A N -1.209 121.700 122.820 0.148 0.000 2.238 128 A HA -0.140 4.179 4.320 -0.001 0.000 0.208 128 A C 1.968 179.484 177.584 -0.114 0.000 1.177 128 A CA 0.578 52.594 52.037 -0.035 0.000 0.804 128 A CB -0.675 18.234 19.000 -0.151 0.000 0.823 128 A HN 0.723 nan 8.150 nan 0.000 0.482 129 H N -0.687 118.390 119.070 0.013 0.000 2.462 129 H HA -0.086 4.469 4.556 -0.001 0.000 0.292 129 H C 1.276 176.699 175.328 0.158 0.000 1.049 129 H CA 1.572 57.714 56.048 0.156 0.000 1.334 129 H CB -0.129 29.901 29.762 0.447 0.000 1.404 129 H HN 0.448 nan 8.280 nan 0.000 0.544 130 D N 1.340 121.414 120.400 -0.544 0.000 2.232 130 D HA -0.135 4.505 4.640 -0.001 0.000 0.220 130 D C 2.464 178.705 176.300 -0.097 0.000 0.982 130 D CA 2.379 56.165 54.000 -0.357 0.000 0.892 130 D CB -0.209 40.472 40.800 -0.199 0.000 1.040 130 D HN 0.378 nan 8.370 nan 0.000 0.463 131 S N -0.110 115.558 115.700 -0.052 0.000 2.400 131 S HA -0.214 4.256 4.470 -0.001 0.000 0.232 131 S C 2.133 176.718 174.600 -0.025 0.000 1.025 131 S CA 1.788 59.971 58.200 -0.028 0.000 0.993 131 S CB -0.995 62.188 63.200 -0.029 0.000 0.808 131 S HN 0.335 nan 8.310 nan 0.000 0.478 132 S N 0.572 116.237 115.700 -0.059 0.000 2.481 132 S HA 0.130 4.600 4.470 -0.001 0.000 0.231 132 S C 0.567 175.172 174.600 0.008 0.000 0.996 132 S CA 0.097 58.261 58.200 -0.060 0.000 0.942 132 S CB -0.581 62.532 63.200 -0.145 0.000 0.768 132 S HN 0.339 nan 8.310 nan 0.000 0.520 133 V N 1.557 121.498 119.914 0.044 0.000 2.394 133 V HA 0.699 4.819 4.120 -0.001 0.000 0.282 133 V C 1.185 177.374 176.094 0.159 0.000 1.031 133 V CA 0.169 62.554 62.300 0.141 0.000 0.881 133 V CB 0.354 32.234 31.823 0.095 0.000 0.982 133 V HN 0.590 nan 8.190 nan 0.000 0.451 134 G N 3.183 112.150 108.800 0.279 0.000 2.255 134 G HA2 0.079 4.038 3.960 -0.001 0.000 0.196 134 G HA3 0.079 4.038 3.960 -0.001 0.000 0.196 134 G C 1.061 176.122 174.900 0.270 0.000 0.998 134 G CA 0.174 45.438 45.100 0.273 0.000 0.656 134 G HN 2.075 nan 8.290 nan 0.000 0.490 135 G N -0.215 108.688 108.800 0.171 0.000 2.184 135 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 135 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 135 G C 0.317 175.249 174.900 0.053 0.000 0.975 135 G CA 1.245 46.427 45.100 0.137 0.000 0.642 135 G HN 0.925 nan 8.290 nan 0.000 0.536 136 K N 0.613 120.990 120.400 -0.038 0.000 2.379 136 K HA 0.492 4.812 4.320 -0.001 0.000 0.284 136 K C 0.504 176.981 176.600 -0.205 0.000 1.044 136 K CA 0.411 56.523 56.287 -0.291 0.000 0.974 136 K CB 1.407 33.750 32.500 -0.262 0.000 0.962 136 K HN 0.706 nan 8.250 nan 0.000 0.474 137 V N -0.869 118.869 119.914 -0.292 0.000 3.159 137 V HA 0.973 5.092 4.120 -0.001 0.000 0.308 137 V C -0.095 175.742 176.094 -0.429 0.000 1.190 137 V CA -0.505 61.647 62.300 -0.247 0.000 1.037 137 V CB 1.798 33.516 31.823 -0.174 0.000 1.060 137 V HN 0.920 nan 8.190 nan 0.000 0.437 138 G N 0.813 109.345 108.800 -0.447 0.000 2.343 138 G HA2 0.530 4.490 3.960 -0.001 0.000 0.289 138 G HA3 0.530 4.490 3.960 -0.001 0.000 0.289 138 G C -1.482 173.136 174.900 -0.470 0.000 1.295 138 G CA -0.155 44.479 45.100 -0.777 0.000 0.869 138 G HN 1.964 nan 8.290 nan 0.000 0.522 139 I N -2.769 117.502 120.570 -0.499 0.000 3.343 139 I HA 0.700 4.869 4.170 -0.001 0.000 0.315 139 I C -0.895 175.107 176.117 -0.191 0.000 1.153 139 I CA -1.492 59.674 61.300 -0.224 0.000 0.952 139 I CB 2.200 40.122 38.000 -0.131 0.000 1.287 139 I HN 0.398 nan 8.210 nan 0.000 0.472 140 N N 1.589 120.241 118.700 -0.080 0.000 2.489 140 N HA 0.453 5.193 4.740 -0.001 0.000 0.284 140 N C -0.721 174.799 175.510 0.016 0.000 1.158 140 N CA -0.377 52.648 53.050 -0.041 0.000 0.965 140 N CB 1.795 40.300 38.487 0.031 0.000 1.195 140 N HN 0.809 nan 8.380 nan 0.000 0.506 141 S N -0.719 114.989 115.700 0.013 0.000 2.607 141 S HA 0.350 4.820 4.470 -0.001 0.000 0.303 141 S C 0.697 175.332 174.600 0.059 0.000 1.086 141 S CA -0.769 57.462 58.200 0.051 0.000 0.995 141 S CB 2.037 65.244 63.200 0.012 0.000 1.084 141 S HN 0.408 nan 8.310 nan 0.000 0.507 142 K N 0.319 120.751 120.400 0.054 0.000 2.442 142 K HA -0.107 4.212 4.320 -0.001 0.000 0.199 142 K C 1.799 178.431 176.600 0.053 0.000 1.044 142 K CA 1.042 57.360 56.287 0.052 0.000 0.941 142 K CB -0.096 32.416 32.500 0.019 0.000 0.759 142 K HN 0.519 nan 8.250 nan 0.000 0.472 143 Q N -0.378 119.427 119.800 0.008 0.000 2.036 143 Q HA 0.041 4.380 4.340 -0.001 0.000 0.195 143 Q C 1.222 177.160 176.000 -0.103 0.000 0.971 143 Q CA 1.199 56.972 55.803 -0.049 0.000 0.826 143 Q CB 0.413 29.094 28.738 -0.096 0.000 0.896 143 Q HN 0.357 nan 8.270 nan 0.000 0.449 144 G N -0.446 108.252 108.800 -0.170 0.000 2.634 144 G HA2 0.335 4.295 3.960 -0.001 0.000 0.309 144 G HA3 0.335 4.295 3.960 -0.001 0.000 0.309 144 G C -1.307 173.370 174.900 -0.372 0.000 1.299 144 G CA -0.787 44.063 45.100 -0.418 0.000 0.798 144 G HN -0.104 nan 8.290 nan 0.000 0.490 145 K N 1.353 121.425 120.400 -0.547 0.000 2.295 145 K HA 0.112 4.431 4.320 -0.001 0.000 0.270 145 K C -0.053 176.376 176.600 -0.285 0.000 1.011 145 K CA -0.280 55.787 56.287 -0.368 0.000 0.953 145 K CB 0.267 32.484 32.500 -0.472 0.000 0.956 145 K HN 0.544 nan 8.250 nan 0.000 0.477 146 N N 2.441 121.003 118.700 -0.230 0.000 2.777 146 N HA -0.231 4.508 4.740 -0.001 0.000 0.290 146 N C -0.002 175.365 175.510 -0.239 0.000 1.040 146 N CA 0.385 53.291 53.050 -0.241 0.000 0.819 146 N CB -0.403 37.943 38.487 -0.235 0.000 0.952 146 N HN 0.382 nan 8.380 nan 0.000 0.584 147 L N 0.076 121.169 121.223 -0.218 0.000 2.638 147 L HA 0.395 4.734 4.340 -0.001 0.000 0.232 147 L C 0.572 177.325 176.870 -0.194 0.000 1.099 147 L CA 0.481 55.210 54.840 -0.186 0.000 0.883 147 L CB 0.420 42.387 42.059 -0.154 0.000 1.136 147 L HN 0.339 nan 8.230 nan 0.000 0.492 148 I N -1.174 119.233 120.570 -0.272 0.000 2.533 148 I HA 0.654 4.823 4.170 -0.001 0.000 0.290 148 I C 0.307 175.990 176.117 -0.723 0.000 1.056 148 I CA -0.308 60.773 61.300 -0.365 0.000 1.057 148 I CB 1.844 39.687 38.000 -0.262 0.000 1.240 148 I HN 0.030 nan 8.210 nan 0.000 0.423 149 G N 3.709 112.011 108.800 -0.829 0.000 2.356 149 G HA2 0.800 4.759 3.960 -0.001 0.000 0.281 149 G HA3 0.800 4.759 3.960 -0.001 0.000 0.281 149 G C -2.093 172.430 174.900 -0.628 0.000 1.246 149 G CA 0.135 44.533 45.100 -1.171 0.000 0.889 149 G HN 0.936 nan 8.290 nan 0.000 0.486 150 A N -1.551 120.977 122.820 -0.486 0.000 2.564 150 A HA 0.795 5.115 4.320 -0.001 0.000 0.291 150 A C -2.145 175.248 177.584 -0.318 0.000 1.102 150 A CA -0.662 51.240 52.037 -0.226 0.000 0.660 150 A CB 0.762 19.758 19.000 -0.007 0.000 1.283 150 A HN 1.098 nan 8.150 nan 0.000 0.430 151 F N 0.376 120.333 119.950 0.011 0.000 2.427 151 F HA 0.630 5.156 4.527 -0.001 0.000 0.346 151 F C -0.599 175.277 175.800 0.126 0.000 1.120 151 F CA 0.272 58.292 58.000 0.034 0.000 1.033 151 F CB 1.616 40.618 39.000 0.004 0.000 1.126 151 F HN 0.519 nan 8.300 nan 0.000 0.462 152 Y N 3.799 124.141 120.300 0.069 0.000 2.287 152 Y HA 0.376 4.925 4.550 -0.001 0.000 0.325 152 Y C -0.524 175.390 175.900 0.024 0.000 1.139 152 Y CA -1.116 56.996 58.100 0.020 0.000 1.167 152 Y CB 0.861 39.287 38.460 -0.057 0.000 1.158 152 Y HN 0.491 nan 8.280 nan 0.000 0.434 153 R N 6.688 127.014 120.500 -0.291 0.000 2.449 153 R HA 0.192 4.531 4.340 -0.001 0.000 0.296 153 R C -2.370 173.669 176.300 -0.437 0.000 1.047 153 R CA -1.350 54.544 56.100 -0.344 0.000 1.018 153 R CB 0.117 30.301 30.300 -0.193 0.000 0.962 153 R HN 0.383 nan 8.270 nan 0.000 0.428 154 P HA 0.046 nan 4.420 nan 0.000 0.274 154 P C 0.037 177.142 177.300 -0.325 0.000 1.246 154 P CA -0.302 62.586 63.100 -0.352 0.000 0.795 154 P CB 0.849 32.178 31.700 -0.618 0.000 1.006 155 T N -0.512 113.957 114.554 -0.141 0.000 2.904 155 T HA 0.198 4.548 4.350 -0.001 0.000 0.267 155 T C 0.810 175.489 174.700 -0.035 0.000 1.059 155 T CA 1.470 63.565 62.100 -0.009 0.000 1.137 155 T CB -0.199 68.716 68.868 0.079 0.000 0.879 155 T HN 0.772 nan 8.240 nan 0.000 0.467 156 A N -0.200 122.514 122.820 -0.177 0.000 2.597 156 A HA 0.616 4.936 4.320 -0.001 0.000 0.292 156 A C -1.857 175.664 177.584 -0.104 0.000 1.057 156 A CA -0.705 51.289 52.037 -0.072 0.000 0.674 156 A CB 1.157 20.019 19.000 -0.229 0.000 1.278 156 A HN 0.014 nan 8.150 nan 0.000 0.416 157 V N 1.439 121.399 119.914 0.076 0.000 2.407 157 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 157 V C -0.700 175.523 176.094 0.215 0.000 1.018 157 V CA -0.032 62.308 62.300 0.068 0.000 0.842 157 V CB 1.180 33.078 31.823 0.125 0.000 0.996 157 V HN 0.629 nan 8.190 nan 0.000 0.426 158 I N 5.440 126.130 120.570 0.200 0.000 2.428 158 I HA 0.340 4.509 4.170 -0.001 0.000 0.279 158 I C -0.762 175.577 176.117 0.370 0.000 1.040 158 I CA -0.281 61.221 61.300 0.338 0.000 1.171 158 I CB 0.868 39.044 38.000 0.294 0.000 1.312 158 I HN 0.618 nan 8.210 nan 0.000 0.470 159 Y N 5.842 126.287 120.300 0.242 0.000 2.595 159 Y HA 0.211 4.761 4.550 -0.001 0.000 0.336 159 Y C -0.057 175.959 175.900 0.195 0.000 0.996 159 Y CA -0.983 57.246 58.100 0.214 0.000 1.260 159 Y CB 0.708 39.275 38.460 0.178 0.000 1.108 159 Y HN 0.476 nan 8.280 nan 0.000 0.509 160 D N 6.408 127.064 120.400 0.425 0.000 2.380 160 D HA 0.095 4.735 4.640 -0.001 0.000 0.230 160 D C 0.744 177.002 176.300 -0.070 0.000 1.154 160 D CA -0.094 53.950 54.000 0.074 0.000 0.859 160 D CB 0.958 41.677 40.800 -0.134 0.000 1.045 160 D HN 0.727 nan 8.370 nan 0.000 0.495 161 L N 2.671 123.683 121.223 -0.353 0.000 2.551 161 L HA -0.118 4.222 4.340 -0.001 0.000 0.230 161 L C 1.354 177.965 176.870 -0.431 0.000 1.163 161 L CA 0.568 55.073 54.840 -0.558 0.000 0.826 161 L CB -0.120 41.322 42.059 -1.028 0.000 0.943 161 L HN 0.358 nan 8.230 nan 0.000 0.452 162 D N -0.100 120.114 120.400 -0.310 0.000 2.224 162 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 162 D C 1.980 178.252 176.300 -0.047 0.000 0.965 162 D CA 1.070 55.010 54.000 -0.101 0.000 0.852 162 D CB -0.011 40.705 40.800 -0.140 0.000 0.947 162 D HN 0.258 nan 8.370 nan 0.000 0.494 163 F N 1.099 121.007 119.950 -0.070 0.000 2.269 163 F HA -0.063 4.463 4.527 -0.001 0.000 0.301 163 F C 2.292 178.118 175.800 0.044 0.000 1.082 163 F CA 0.491 58.415 58.000 -0.127 0.000 1.360 163 F CB -0.564 38.321 39.000 -0.192 0.000 1.041 163 F HN -0.039 nan 8.300 nan 0.000 0.512 164 L N -0.608 120.755 121.223 0.233 0.000 2.291 164 L HA -0.169 4.170 4.340 -0.001 0.000 0.214 164 L C 2.166 179.137 176.870 0.168 0.000 1.120 164 L CA 0.925 55.878 54.840 0.189 0.000 0.799 164 L CB -0.705 41.439 42.059 0.142 0.000 0.925 164 L HN 0.076 nan 8.230 nan 0.000 0.446 165 K N 0.180 120.684 120.400 0.174 0.000 2.211 165 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 165 K C 1.733 178.412 176.600 0.132 0.000 1.047 165 K CA 1.875 58.256 56.287 0.156 0.000 0.935 165 K CB -0.237 32.358 32.500 0.159 0.000 0.728 165 K HN 0.446 nan 8.250 nan 0.000 0.452 166 T N -1.195 113.428 114.554 0.115 0.000 3.163 166 T HA 0.221 4.571 4.350 -0.001 0.000 0.252 166 T C 0.504 175.169 174.700 -0.059 0.000 1.056 166 T CA -0.278 61.812 62.100 -0.018 0.000 0.947 166 T CB -0.130 68.538 68.868 -0.335 0.000 1.016 166 T HN -0.049 nan 8.240 nan 0.000 0.554 167 L N 2.698 123.948 121.223 0.045 0.000 2.369 167 L HA 0.354 4.693 4.340 -0.001 0.000 0.279 167 L C -2.083 174.848 176.870 0.101 0.000 1.108 167 L CA -2.172 52.707 54.840 0.066 0.000 0.852 167 L CB 0.345 42.463 42.059 0.097 0.000 1.169 167 L HN 0.024 nan 8.230 nan 0.000 0.452 168 P HA -0.073 nan 4.420 nan 0.000 0.271 168 P C 0.566 177.964 177.300 0.163 0.000 1.238 168 P CA -0.115 63.066 63.100 0.136 0.000 0.794 168 P CB 0.519 32.291 31.700 0.120 0.000 0.959 169 F N 0.886 120.843 119.950 0.011 0.000 2.269 169 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 169 F C 2.228 178.022 175.800 -0.010 0.000 1.082 169 F CA 1.284 59.270 58.000 -0.023 0.000 1.360 169 F CB 0.101 39.070 39.000 -0.052 0.000 1.041 169 F HN 0.224 nan 8.300 nan 0.000 0.512 170 K N -0.181 120.230 120.400 0.019 0.000 2.063 170 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 170 K C 1.930 178.530 176.600 0.001 0.000 1.048 170 K CA 1.577 57.862 56.287 -0.004 0.000 0.928 170 K CB -0.039 32.481 32.500 0.034 0.000 0.713 170 K HN 0.269 nan 8.250 nan 0.000 0.442 171 Q N 0.212 120.019 119.800 0.012 0.000 2.269 171 Q HA 0.008 4.348 4.340 -0.001 0.000 0.201 171 Q C 2.102 178.105 176.000 0.006 0.000 0.946 171 Q CA 0.706 56.535 55.803 0.043 0.000 0.877 171 Q CB 0.096 28.880 28.738 0.075 0.000 0.963 171 Q HN 0.437 nan 8.270 nan 0.000 0.472 172 I N 0.373 120.892 120.570 -0.086 0.000 2.163 172 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 172 I C 2.237 178.210 176.117 -0.238 0.000 1.081 172 I CA 0.930 62.153 61.300 -0.129 0.000 1.353 172 I CB -0.385 37.539 38.000 -0.126 0.000 1.054 172 I HN 0.127 nan 8.210 nan 0.000 0.407 173 L N 0.115 121.001 121.223 -0.562 0.000 1.990 173 L HA -0.297 4.043 4.340 -0.001 0.000 0.213 173 L C 2.821 179.650 176.870 -0.069 0.000 1.072 173 L CA 1.816 56.284 54.840 -0.619 0.000 0.755 173 L CB -0.730 40.658 42.059 -1.118 0.000 0.889 173 L HN 0.274 nan 8.230 nan 0.000 0.432 174 S N -0.138 115.625 115.700 0.105 0.000 2.365 174 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 174 S C 1.945 176.662 174.600 0.196 0.000 1.039 174 S CA 1.719 60.086 58.200 0.278 0.000 1.033 174 S CB -0.549 62.805 63.200 0.256 0.000 0.887 174 S HN 0.569 nan 8.310 nan 0.000 0.447 175 G N -1.174 107.717 108.800 0.152 0.000 2.403 175 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 175 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 175 G C 1.271 176.260 174.900 0.149 0.000 1.154 175 G CA 0.734 45.936 45.100 0.169 0.000 0.784 175 G HN 0.649 nan 8.290 nan 0.000 0.538 176 Y N 1.983 122.287 120.300 0.006 0.000 2.315 176 Y HA -0.061 4.488 4.550 -0.001 0.000 0.288 176 Y C 2.838 178.788 175.900 0.085 0.000 1.154 176 Y CA 1.166 59.257 58.100 -0.015 0.000 1.229 176 Y CB -0.015 38.363 38.460 -0.137 0.000 0.980 176 Y HN 0.257 nan 8.280 nan 0.000 0.540 177 A N 0.127 122.974 122.820 0.045 0.000 1.978 177 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 177 A C 2.057 179.619 177.584 -0.037 0.000 1.170 177 A CA 1.944 53.965 52.037 -0.026 0.000 0.636 177 A CB -0.424 18.551 19.000 -0.042 0.000 0.810 177 A HN 0.532 nan 8.150 nan 0.000 0.448 178 E N -0.377 119.826 120.200 0.004 0.000 2.122 178 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 178 E C 2.193 178.764 176.600 -0.049 0.000 0.977 178 E CA 1.018 57.412 56.400 -0.010 0.000 0.820 178 E CB -0.570 29.230 29.700 0.168 0.000 0.770 178 E HN 0.389 nan 8.360 nan 0.000 0.462 179 V N 1.016 120.918 119.914 -0.020 0.000 2.343 179 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 179 V C 2.221 178.293 176.094 -0.036 0.000 1.051 179 V CA 1.815 64.084 62.300 -0.052 0.000 1.036 179 V CB -0.638 31.068 31.823 -0.195 0.000 0.654 179 V HN 0.265 nan 8.190 nan 0.000 0.451 180 Y N 0.800 120.865 120.300 -0.392 0.000 2.263 180 Y HA -0.174 4.375 4.550 -0.001 0.000 0.292 180 Y C 2.662 178.543 175.900 -0.031 0.000 1.130 180 Y CA 2.070 60.033 58.100 -0.228 0.000 1.179 180 Y CB -0.015 38.253 38.460 -0.321 0.000 0.998 180 Y HN 0.119 nan 8.280 nan 0.000 0.532 181 K N -0.419 119.937 120.400 -0.072 0.000 2.032 181 K HA -0.269 4.050 4.320 -0.001 0.000 0.209 181 K C 1.718 178.287 176.600 -0.051 0.000 1.048 181 K CA 2.263 58.478 56.287 -0.120 0.000 0.927 181 K CB -0.506 31.923 32.500 -0.119 0.000 0.712 181 K HN 0.562 nan 8.250 nan 0.000 0.441 182 H N -0.663 118.442 119.070 0.060 0.000 2.387 182 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 182 H C 2.048 177.415 175.328 0.065 0.000 1.090 182 H CA 0.810 56.911 56.048 0.088 0.000 1.332 182 H CB 0.061 29.927 29.762 0.173 0.000 1.386 182 H HN 0.404 nan 8.280 nan 0.000 0.516 183 A N 1.018 123.932 122.820 0.156 0.000 1.877 183 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 183 A C 2.351 179.968 177.584 0.055 0.000 1.186 183 A CA 1.064 53.170 52.037 0.114 0.000 0.620 183 A CB -0.730 18.335 19.000 0.108 0.000 0.822 183 A HN 0.289 nan 8.150 nan 0.000 0.443 184 L N -0.650 120.528 121.223 -0.074 0.000 2.012 184 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 184 L C 2.603 179.549 176.870 0.126 0.000 1.073 184 L CA 1.368 56.227 54.840 0.031 0.000 0.748 184 L CB -0.535 41.429 42.059 -0.157 0.000 0.891 184 L HN 0.393 nan 8.230 nan 0.000 0.431 185 L N -0.491 120.774 121.223 0.070 0.000 2.141 185 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 185 L C 2.287 179.211 176.870 0.089 0.000 1.094 185 L CA 0.860 55.741 54.840 0.068 0.000 0.763 185 L CB -0.599 41.525 42.059 0.109 0.000 0.908 185 L HN 0.393 nan 8.230 nan 0.000 0.437 186 N N 0.249 119.016 118.700 0.112 0.000 2.512 186 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 186 N C 0.610 176.170 175.510 0.084 0.000 1.073 186 N CA 1.014 54.118 53.050 0.090 0.000 0.911 186 N CB 0.382 38.928 38.487 0.099 0.000 0.964 186 N HN 0.414 nan 8.380 nan 0.000 0.447 187 G N 0.134 109.014 108.800 0.133 0.000 2.381 187 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.672 187 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.672 187 G C 0.052 174.897 174.900 -0.091 0.000 1.324 187 G CA -0.034 45.130 45.100 0.108 0.000 0.975 187 G HN 0.154 nan 8.290 nan 0.000 0.593 188 E N -0.442 119.502 120.200 -0.428 0.000 2.072 188 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 188 E C 2.494 178.813 176.600 -0.467 0.000 0.985 188 E CA 1.700 57.474 56.400 -1.044 0.000 0.801 188 E CB -0.109 29.047 29.700 -0.907 0.000 0.750 188 E HN 0.510 nan 8.360 nan 0.000 0.452 189 S N -0.691 114.869 115.700 -0.234 0.000 2.423 189 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 189 S C 1.814 176.387 174.600 -0.045 0.000 1.014 189 S CA 1.043 59.173 58.200 -0.117 0.000 0.965 189 S CB -0.111 63.048 63.200 -0.068 0.000 0.785 189 S HN 0.412 nan 8.310 nan 0.000 0.495 190 A N 0.053 122.859 122.820 -0.022 0.000 1.975 190 A HA 0.090 4.409 4.320 -0.001 0.000 0.215 190 A C 2.259 179.911 177.584 0.113 0.000 1.170 190 A CA 1.571 53.653 52.037 0.075 0.000 0.656 190 A CB -1.007 18.049 19.000 0.092 0.000 0.821 190 A HN 0.535 nan 8.150 nan 0.000 0.449 191 T N 0.180 114.752 114.554 0.030 0.000 2.770 191 T HA -0.123 4.226 4.350 -0.001 0.000 0.263 191 T C 2.008 176.773 174.700 0.109 0.000 1.039 191 T CA 1.581 63.735 62.100 0.090 0.000 1.142 191 T CB -0.234 68.682 68.868 0.079 0.000 0.868 191 T HN 0.580 nan 8.240 nan 0.000 0.435 192 Q N 0.479 120.273 119.800 -0.010 0.000 2.291 192 Q HA -0.112 4.227 4.340 -0.001 0.000 0.205 192 Q C 1.952 177.982 176.000 0.049 0.000 0.970 192 Q CA 1.172 56.971 55.803 -0.007 0.000 0.876 192 Q CB -0.143 28.548 28.738 -0.079 0.000 0.935 192 Q HN 0.502 nan 8.270 nan 0.000 0.455 193 D N 0.907 121.359 120.400 0.087 0.000 2.097 193 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 193 D C 1.663 178.092 176.300 0.215 0.000 0.984 193 D CA 0.741 54.832 54.000 0.152 0.000 0.826 193 D CB 0.014 40.923 40.800 0.181 0.000 0.973 193 D HN 0.159 nan 8.370 nan 0.000 0.460 194 I N 0.250 120.965 120.570 0.240 0.000 2.353 194 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 194 I C 1.802 178.064 176.117 0.243 0.000 1.119 194 I CA 1.077 62.450 61.300 0.122 0.000 1.417 194 I CB -0.049 38.100 38.000 0.249 0.000 1.078 194 I HN 0.090 nan 8.210 nan 0.000 0.421 195 E N 0.090 120.422 120.200 0.220 0.000 2.110 195 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 195 E C 2.106 178.730 176.600 0.041 0.000 0.988 195 E CA 1.201 57.614 56.400 0.021 0.000 0.804 195 E CB -0.057 29.516 29.700 -0.210 0.000 0.745 195 E HN 0.632 nan 8.360 nan 0.000 0.458 196 Q N -0.690 119.147 119.800 0.063 0.000 2.172 196 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 196 Q C 1.950 177.984 176.000 0.057 0.000 0.964 196 Q CA 1.187 57.021 55.803 0.053 0.000 0.855 196 Q CB -0.045 28.725 28.738 0.054 0.000 0.918 196 Q HN 0.331 nan 8.270 nan 0.000 0.444 197 H N -0.315 118.729 119.070 -0.043 0.000 2.276 197 H HA -0.034 4.522 4.556 -0.001 0.000 0.307 197 H C -0.182 175.021 175.328 -0.208 0.000 1.061 197 H CA 1.040 56.980 56.048 -0.181 0.000 1.336 197 H CB 0.043 29.596 29.762 -0.349 0.000 1.396 197 H HN 0.021 nan 8.280 nan 0.000 0.503 198 F N 2.529 122.454 119.950 -0.042 0.000 2.605 198 F HA 0.187 4.713 4.527 -0.001 0.000 0.352 198 F C 1.365 177.207 175.800 0.071 0.000 1.236 198 F CA -0.287 57.656 58.000 -0.095 0.000 1.267 198 F CB 0.152 39.093 39.000 -0.098 0.000 1.632 198 F HN 0.377 nan 8.300 nan 0.000 0.639 199 K N -0.576 119.914 120.400 0.151 0.000 2.314 199 K HA 0.109 4.429 4.320 -0.001 0.000 0.198 199 K C -0.448 176.245 176.600 0.154 0.000 1.045 199 K CA 0.546 56.945 56.287 0.187 0.000 0.988 199 K CB 0.023 32.566 32.500 0.071 0.000 0.783 199 K HN 0.462 nan 8.250 nan 0.000 0.484 200 D N -1.254 119.188 120.400 0.071 0.000 2.596 200 D HA 0.106 4.745 4.640 -0.001 0.000 0.262 200 D C 0.340 176.628 176.300 -0.021 0.000 1.210 200 D CA -1.028 52.980 54.000 0.014 0.000 0.873 200 D CB 1.143 41.943 40.800 -0.001 0.000 1.408 200 D HN -0.139 nan 8.370 nan 0.000 0.441 201 R N 0.123 120.594 120.500 -0.047 0.000 2.103 201 R HA -0.246 4.093 4.340 -0.001 0.000 0.242 201 R C 1.567 177.774 176.300 -0.154 0.000 1.142 201 R CA 2.067 58.123 56.100 -0.074 0.000 0.960 201 R CB -0.150 30.049 30.300 -0.168 0.000 0.858 201 R HN 0.740 nan 8.270 nan 0.000 0.439 202 E N 0.289 120.410 120.200 -0.132 0.000 2.038 202 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 202 E C 2.075 178.648 176.600 -0.045 0.000 1.000 202 E CA 1.864 58.193 56.400 -0.118 0.000 0.803 202 E CB -0.138 29.511 29.700 -0.085 0.000 0.750 202 E HN 0.482 nan 8.360 nan 0.000 0.448 203 I N 1.052 121.620 120.570 -0.003 0.000 2.315 203 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 203 I C 2.603 178.849 176.117 0.214 0.000 1.117 203 I CA 0.568 61.901 61.300 0.055 0.000 1.404 203 I CB -0.280 37.702 38.000 -0.030 0.000 1.071 203 I HN 0.267 nan 8.210 nan 0.000 0.419 204 L N 0.629 121.949 121.223 0.162 0.000 1.976 204 L HA -0.262 4.078 4.340 -0.001 0.000 0.209 204 L C 2.698 179.639 176.870 0.117 0.000 1.071 204 L CA 1.756 56.601 54.840 0.009 0.000 0.746 204 L CB -0.418 41.525 42.059 -0.193 0.000 0.890 204 L HN 0.348 nan 8.230 nan 0.000 0.432 205 Q N -0.454 119.454 119.800 0.179 0.000 2.308 205 Q HA -0.221 4.118 4.340 -0.001 0.000 0.209 205 Q C 1.999 178.062 176.000 0.105 0.000 0.985 205 Q CA 1.912 57.806 55.803 0.151 0.000 0.881 205 Q CB 0.044 28.602 28.738 -0.299 0.000 0.917 205 Q HN 0.672 nan 8.270 nan 0.000 0.443 206 S N -0.830 114.931 115.700 0.102 0.000 2.501 206 S HA 0.031 4.500 4.470 -0.001 0.000 0.220 206 S C 1.140 175.849 174.600 0.181 0.000 0.997 206 S CA 0.474 58.743 58.200 0.114 0.000 0.919 206 S CB -0.109 63.146 63.200 0.091 0.000 0.778 206 S HN 0.555 nan 8.310 nan 0.000 0.523 207 L N -0.021 121.350 121.223 0.247 0.000 4.625 207 L HA -0.232 4.107 4.340 -0.001 0.000 0.428 207 L C -0.331 176.780 176.870 0.401 0.000 1.129 207 L CA 0.417 55.447 54.840 0.317 0.000 0.978 207 L CB -2.584 39.610 42.059 0.225 0.000 2.043 207 L HN 0.470 nan 8.230 nan 0.000 0.847 208 N N 1.079 119.998 118.700 0.366 0.000 2.434 208 N HA 0.266 5.005 4.740 -0.001 0.000 0.268 208 N C 1.256 177.024 175.510 0.430 0.000 1.256 208 N CA 0.670 53.903 53.050 0.305 0.000 0.914 208 N CB 0.590 39.196 38.487 0.198 0.000 1.088 208 N HN 0.454 nan 8.380 nan 0.000 0.478 209 G N 2.475 111.472 108.800 0.328 0.000 2.175 209 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 209 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 209 G C 0.882 176.055 174.900 0.455 0.000 0.982 209 G CA 0.274 45.516 45.100 0.236 0.000 0.641 209 G HN 0.537 nan 8.290 nan 0.000 0.527 210 M N 1.204 121.192 119.600 0.647 0.000 2.213 210 M HA 0.103 4.583 4.480 -0.001 0.000 0.263 210 M C 1.853 178.384 176.300 0.386 0.000 1.062 210 M CA 2.530 58.232 55.300 0.670 0.000 1.105 210 M CB -0.449 32.427 32.600 0.459 0.000 1.385 210 M HN 0.236 nan 8.290 nan 0.000 0.417 211 D N 0.216 120.772 120.400 0.260 0.000 2.103 211 D HA -0.247 4.392 4.640 -0.001 0.000 0.190 211 D C 1.869 178.221 176.300 0.087 0.000 0.997 211 D CA 1.697 55.782 54.000 0.141 0.000 0.833 211 D CB -0.528 40.362 40.800 0.150 0.000 0.961 211 D HN 0.453 nan 8.370 nan 0.000 0.447 212 K N -0.253 120.163 120.400 0.026 0.000 2.063 212 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 212 K C 2.088 178.571 176.600 -0.196 0.000 1.048 212 K CA 1.163 57.357 56.287 -0.154 0.000 0.928 212 K CB -0.250 32.030 32.500 -0.366 0.000 0.713 212 K HN 0.255 nan 8.250 nan 0.000 0.442 213 Y N 0.492 120.871 120.300 0.133 0.000 2.395 213 Y HA -0.024 4.525 4.550 -0.001 0.000 0.293 213 Y C 2.123 178.103 175.900 0.133 0.000 1.123 213 Y CA 0.615 58.823 58.100 0.180 0.000 1.227 213 Y CB 0.037 38.705 38.460 0.348 0.000 1.012 213 Y HN 0.011 nan 8.280 nan 0.000 0.552 214 I N -0.602 120.097 120.570 0.216 0.000 2.202 214 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 214 I C 2.523 178.745 176.117 0.174 0.000 1.091 214 I CA 1.149 62.510 61.300 0.101 0.000 1.368 214 I CB -0.396 37.647 38.000 0.073 0.000 1.058 214 I HN 0.216 nan 8.210 nan 0.000 0.410 215 A N 0.590 123.481 122.820 0.118 0.000 1.898 215 A HA -0.265 4.054 4.320 -0.001 0.000 0.216 215 A C 2.244 179.886 177.584 0.095 0.000 1.181 215 A CA 1.926 54.024 52.037 0.103 0.000 0.620 215 A CB -0.455 18.572 19.000 0.044 0.000 0.819 215 A HN 0.272 nan 8.150 nan 0.000 0.442 216 K N -0.111 120.332 120.400 0.072 0.000 2.103 216 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 216 K C 1.879 178.554 176.600 0.126 0.000 1.048 216 K CA 1.744 58.072 56.287 0.067 0.000 0.930 216 K CB -0.750 31.780 32.500 0.051 0.000 0.716 216 K HN 0.332 nan 8.250 nan 0.000 0.444 217 G N 0.622 109.559 108.800 0.227 0.000 2.418 217 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 217 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 217 G C 1.543 176.541 174.900 0.163 0.000 1.158 217 G CA 1.034 46.339 45.100 0.342 0.000 0.771 217 G HN 0.320 nan 8.290 nan 0.000 0.545 218 I N 0.594 121.316 120.570 0.252 0.000 2.315 218 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 218 I C 2.740 178.852 176.117 -0.007 0.000 1.117 218 I CA 1.082 62.451 61.300 0.114 0.000 1.404 218 I CB -0.206 37.904 38.000 0.184 0.000 1.071 218 I HN 0.272 nan 8.210 nan 0.000 0.419 219 E N 0.293 120.496 120.200 0.005 0.000 2.051 219 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 219 E C 2.140 178.702 176.600 -0.065 0.000 0.991 219 E CA 1.827 58.208 56.400 -0.032 0.000 0.799 219 E CB -0.219 29.472 29.700 -0.016 0.000 0.748 219 E HN 0.435 nan 8.360 nan 0.000 0.449 220 T N 1.330 115.838 114.554 -0.076 0.000 2.684 220 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 220 T C 1.886 176.488 174.700 -0.162 0.000 1.036 220 T CA 1.740 63.781 62.100 -0.099 0.000 1.148 220 T CB -0.149 68.666 68.868 -0.088 0.000 0.863 220 T HN 0.119 nan 8.240 nan 0.000 0.436 221 K N 0.677 120.895 120.400 -0.302 0.000 2.097 221 K HA 0.097 4.416 4.320 -0.001 0.000 0.205 221 K C 2.246 178.780 176.600 -0.110 0.000 1.050 221 K CA 0.845 56.986 56.287 -0.244 0.000 0.938 221 K CB -0.362 31.947 32.500 -0.318 0.000 0.718 221 K HN 0.238 nan 8.250 nan 0.000 0.442 222 L N 1.015 122.175 121.223 -0.105 0.000 2.191 222 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 222 L C 1.789 178.585 176.870 -0.123 0.000 1.103 222 L CA 1.143 55.919 54.840 -0.107 0.000 0.769 222 L CB -0.228 41.761 42.059 -0.116 0.000 0.908 222 L HN 0.362 nan 8.230 nan 0.000 0.438 223 D N -0.218 120.124 120.400 -0.095 0.000 2.091 223 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 223 D C 2.201 178.462 176.300 -0.064 0.000 0.980 223 D CA 1.099 55.051 54.000 -0.081 0.000 0.831 223 D CB 0.155 40.926 40.800 -0.048 0.000 0.987 223 D HN 0.170 nan 8.370 nan 0.000 0.460 224 I N 1.390 121.941 120.570 -0.033 0.000 2.226 224 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 224 I C 2.621 178.732 176.117 -0.009 0.000 1.100 224 I CA 0.879 62.177 61.300 -0.002 0.000 1.374 224 I CB -1.336 36.687 38.000 0.039 0.000 1.057 224 I HN -0.040 nan 8.210 nan 0.000 0.413 225 V N -2.182 117.731 119.914 -0.002 0.000 3.217 225 V HA 0.018 4.138 4.120 -0.001 0.000 0.264 225 V C 2.131 178.250 176.094 0.041 0.000 1.135 225 V CA 0.708 63.041 62.300 0.055 0.000 1.142 225 V CB -0.557 31.340 31.823 0.124 0.000 0.754 225 V HN 0.142 nan 8.190 nan 0.000 0.484 226 V N 0.456 120.283 119.914 -0.144 0.000 3.052 226 V HA 0.197 4.316 4.120 -0.001 0.000 0.254 226 V C 2.798 178.781 176.094 -0.185 0.000 1.100 226 V CA 1.516 63.556 62.300 -0.433 0.000 1.112 226 V CB 0.112 31.587 31.823 -0.580 0.000 0.738 226 V HN 0.615 nan 8.190 nan 0.000 0.469 227 A N -0.215 122.549 122.820 -0.092 0.000 1.935 227 A HA -0.031 4.289 4.320 -0.001 0.000 0.214 227 A C 1.270 178.842 177.584 -0.020 0.000 1.178 227 A CA 1.478 53.486 52.037 -0.049 0.000 0.640 227 A CB -0.013 18.964 19.000 -0.038 0.000 0.825 227 A HN 0.519 nan 8.150 nan 0.000 0.447 228 D N -1.246 119.147 120.400 -0.012 0.000 2.735 228 D HA 0.161 4.800 4.640 -0.001 0.000 0.291 228 D C 0.643 176.932 176.300 -0.019 0.000 1.205 228 D CA -0.275 53.707 54.000 -0.030 0.000 0.777 228 D CB 0.089 40.846 40.800 -0.071 0.000 1.234 228 D HN 0.326 nan 8.370 nan 0.000 0.520 229 E N 0.932 121.150 120.200 0.030 0.000 2.065 229 E HA -0.256 4.093 4.350 -0.001 0.000 0.201 229 E C 0.646 177.096 176.600 -0.250 0.000 1.016 229 E CA 1.069 57.478 56.400 0.015 0.000 0.818 229 E CB 0.332 30.057 29.700 0.041 0.000 0.749 229 E HN -0.001 nan 8.360 nan 0.000 0.453 230 K N 0.799 120.951 120.400 -0.413 0.000 2.551 230 K HA 0.080 4.399 4.320 -0.001 0.000 0.204 230 K C -0.591 175.801 176.600 -0.348 0.000 1.033 230 K CA 0.164 56.000 56.287 -0.750 0.000 1.187 230 K CB 0.119 32.266 32.500 -0.590 0.000 0.900 230 K HN 0.175 nan 8.250 nan 0.000 0.499 231 E N 0.247 120.355 120.200 -0.152 0.000 2.360 231 E HA -0.265 4.084 4.350 -0.001 0.000 0.238 231 E C -0.030 176.517 176.600 -0.089 0.000 1.186 231 E CA 0.186 56.549 56.400 -0.061 0.000 0.719 231 E CB -0.554 29.177 29.700 0.051 0.000 1.236 231 E HN 0.349 nan 8.360 nan 0.000 0.386 232 Q N -1.481 118.251 119.800 -0.114 0.000 2.319 232 Q HA 0.178 4.517 4.340 -0.001 0.000 0.202 232 Q C 1.154 177.087 176.000 -0.112 0.000 0.896 232 Q CA 1.005 56.748 55.803 -0.100 0.000 0.942 232 Q CB 1.525 30.206 28.738 -0.095 0.000 1.083 232 Q HN 0.490 nan 8.270 nan 0.000 0.510 233 G N -0.304 108.405 108.800 -0.153 0.000 3.554 233 G HA2 0.048 4.007 3.960 -0.001 0.000 0.168 233 G HA3 0.048 4.007 3.960 -0.001 0.000 0.168 233 G C 0.674 175.343 174.900 -0.385 0.000 1.271 233 G CA 0.222 45.198 45.100 -0.208 0.000 1.339 233 G HN 0.071 nan 8.290 nan 0.000 0.731 234 V N -0.106 119.586 119.914 -0.369 0.000 2.913 234 V HA 0.112 4.232 4.120 -0.001 0.000 0.260 234 V C 2.293 178.138 176.094 -0.415 0.000 1.098 234 V CA 2.311 64.269 62.300 -0.569 0.000 1.121 234 V CB -0.642 31.102 31.823 -0.132 0.000 0.714 234 V HN 0.433 nan 8.190 nan 0.000 0.487 235 R N 0.683 121.048 120.500 -0.224 0.000 2.285 235 R HA -0.024 4.315 4.340 -0.001 0.000 0.213 235 R C 2.133 178.361 176.300 -0.120 0.000 1.068 235 R CA 0.941 56.981 56.100 -0.100 0.000 1.004 235 R CB -0.209 30.070 30.300 -0.034 0.000 0.873 235 R HN 0.551 nan 8.270 nan 0.000 0.467 236 K N -0.486 119.758 120.400 -0.259 0.000 2.362 236 K HA -0.086 4.233 4.320 -0.001 0.000 0.200 236 K C 1.119 177.661 176.600 -0.097 0.000 1.046 236 K CA 0.755 56.924 56.287 -0.197 0.000 0.952 236 K CB 0.041 32.389 32.500 -0.254 0.000 0.753 236 K HN 0.139 nan 8.250 nan 0.000 0.466 237 F N 0.940 120.882 119.950 -0.013 0.000 2.407 237 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 237 F C 1.697 177.485 175.800 -0.021 0.000 1.097 237 F CA 0.591 58.581 58.000 -0.016 0.000 1.422 237 F CB -0.584 38.414 39.000 -0.003 0.000 1.067 237 F HN -0.063 nan 8.300 nan 0.000 0.539 238 L N -0.138 121.165 121.223 0.132 0.000 2.456 238 L HA -0.157 4.183 4.340 -0.001 0.000 0.224 238 L C 1.224 178.022 176.870 -0.121 0.000 1.148 238 L CA 0.697 55.571 54.840 0.057 0.000 0.825 238 L CB -0.581 41.513 42.059 0.058 0.000 0.937 238 L HN 0.124 nan 8.230 nan 0.000 0.450 239 N N 0.785 119.425 118.700 -0.100 0.000 2.362 239 N HA 0.040 4.779 4.740 -0.001 0.000 0.204 239 N C 0.338 175.850 175.510 0.004 0.000 1.166 239 N CA -0.044 52.889 53.050 -0.195 0.000 0.831 239 N CB 0.168 38.612 38.487 -0.070 0.000 1.008 239 N HN 0.147 nan 8.380 nan 0.000 0.472 240 L N 0.918 122.166 121.223 0.042 0.000 2.584 240 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 240 L C 1.325 178.268 176.870 0.122 0.000 1.195 240 L CA 0.847 55.712 54.840 0.042 0.000 0.920 240 L CB -0.288 41.751 42.059 -0.034 0.000 1.173 240 L HN 0.441 nan 8.230 nan 0.000 0.489 241 G N 3.088 111.901 108.800 0.023 0.000 2.184 241 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.264 241 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.264 241 G C 0.858 175.698 174.900 -0.101 0.000 0.975 241 G CA 0.800 45.876 45.100 -0.041 0.000 0.642 241 G HN 0.824 nan 8.290 nan 0.000 0.536 242 H N 0.326 119.290 119.070 -0.175 0.000 2.512 242 H HA 0.167 4.723 4.556 -0.001 0.000 0.279 242 H C 2.697 177.882 175.328 -0.239 0.000 0.999 242 H CA 1.682 57.514 56.048 -0.360 0.000 1.283 242 H CB -0.195 29.235 29.762 -0.554 0.000 1.421 242 H HN 0.433 nan 8.280 nan 0.000 0.554 243 T N 0.424 115.013 114.554 0.059 0.000 2.580 243 T HA -0.236 4.113 4.350 -0.001 0.000 0.265 243 T C 1.803 176.579 174.700 0.127 0.000 1.063 243 T CA 1.681 63.859 62.100 0.130 0.000 1.170 243 T CB -0.640 68.332 68.868 0.173 0.000 0.863 243 T HN 0.352 nan 8.240 nan 0.000 0.418 244 F N 1.486 121.417 119.950 -0.031 0.000 2.367 244 F HA 0.182 4.708 4.527 -0.001 0.000 0.298 244 F C 2.315 178.004 175.800 -0.184 0.000 1.094 244 F CA 0.733 58.642 58.000 -0.151 0.000 1.409 244 F CB -0.399 38.431 39.000 -0.285 0.000 1.064 244 F HN 0.195 nan 8.300 nan 0.000 0.528 245 G N -0.731 107.993 108.800 -0.127 0.000 2.434 245 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.214 245 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.214 245 G C 1.340 176.083 174.900 -0.263 0.000 1.202 245 G CA 1.062 45.999 45.100 -0.273 0.000 0.788 245 G HN 0.499 nan 8.290 nan 0.000 0.539 246 H N 0.509 119.417 119.070 -0.271 0.000 2.426 246 H HA -0.082 4.474 4.556 -0.001 0.000 0.298 246 H C 2.862 177.726 175.328 -0.774 0.000 1.107 246 H CA 0.574 56.411 56.048 -0.352 0.000 1.298 246 H CB 0.194 29.837 29.762 -0.198 0.000 1.377 246 H HN 0.446 nan 8.280 nan 0.000 0.519 247 A N 0.348 122.773 122.820 -0.658 0.000 1.823 247 A HA -0.121 4.198 4.320 -0.001 0.000 0.214 247 A C 2.593 179.857 177.584 -0.534 0.000 1.225 247 A CA 1.277 52.805 52.037 -0.848 0.000 0.604 247 A CB -0.974 17.761 19.000 -0.442 0.000 0.878 247 A HN 0.184 nan 8.150 nan 0.000 0.450 248 V N 0.800 120.454 119.914 -0.432 0.000 2.311 248 V HA -0.406 3.714 4.120 -0.001 0.000 0.259 248 V C 2.590 178.678 176.094 -0.011 0.000 1.086 248 V CA 2.799 64.987 62.300 -0.187 0.000 1.078 248 V CB -0.995 30.598 31.823 -0.383 0.000 0.668 248 V HN 0.807 nan 8.190 nan 0.000 0.452 249 E N -0.831 119.302 120.200 -0.112 0.000 2.031 249 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 249 E C 2.197 178.790 176.600 -0.011 0.000 0.994 249 E CA 1.719 58.109 56.400 -0.018 0.000 0.800 249 E CB -0.285 29.431 29.700 0.026 0.000 0.752 249 E HN 0.653 nan 8.360 nan 0.000 0.447 250 Y N -0.628 119.474 120.300 -0.331 0.000 2.483 250 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 250 Y C 1.259 176.949 175.900 -0.351 0.000 1.143 250 Y CA 1.241 59.124 58.100 -0.362 0.000 1.289 250 Y CB -0.017 38.146 38.460 -0.495 0.000 0.983 250 Y HN 0.251 nan 8.280 nan 0.000 0.556 251 Y N -3.353 116.869 120.300 -0.130 0.000 2.507 251 Y HA 0.031 4.581 4.550 -0.001 0.000 0.263 251 Y C 1.598 177.159 175.900 -0.566 0.000 1.093 251 Y CA 0.236 58.126 58.100 -0.350 0.000 1.285 251 Y CB 0.379 38.566 38.460 -0.455 0.000 1.115 251 Y HN 0.081 nan 8.280 nan 0.000 0.533 252 H N -0.717 118.396 119.070 0.071 0.000 2.893 252 H HA 0.199 4.755 4.556 -0.001 0.000 0.270 252 H C 0.255 175.575 175.328 -0.012 0.000 1.095 252 H CA -0.132 55.931 56.048 0.026 0.000 1.186 252 H CB 0.463 30.236 29.762 0.019 0.000 1.562 252 H HN 0.118 nan 8.280 nan 0.000 0.536 253 K N 1.565 121.980 120.400 0.024 0.000 3.010 253 K HA -0.182 4.138 4.320 -0.001 0.000 0.255 253 K C 0.509 177.109 176.600 0.000 0.000 0.929 253 K CA 0.517 56.793 56.287 -0.018 0.000 0.687 253 K CB -1.651 30.812 32.500 -0.062 0.000 1.304 253 K HN 0.520 nan 8.250 nan 0.000 0.479 254 I N -3.062 117.522 120.570 0.023 0.000 3.156 254 I HA 0.340 4.509 4.170 -0.001 0.000 0.306 254 I C -1.884 174.196 176.117 -0.062 0.000 1.048 254 I CA -2.588 58.692 61.300 -0.034 0.000 1.207 254 I CB 0.150 38.155 38.000 0.008 0.000 1.456 254 I HN -0.240 nan 8.210 nan 0.000 0.616 255 P HA 0.003 nan 4.420 nan 0.000 0.268 255 P C 0.055 177.402 177.300 0.078 0.000 1.208 255 P CA 0.281 63.317 63.100 -0.106 0.000 0.777 255 P CB 0.351 31.849 31.700 -0.335 0.000 0.875 256 H N 2.222 121.318 119.070 0.043 0.000 2.251 256 H HA -0.183 4.372 4.556 -0.001 0.000 0.294 256 H C 2.111 177.478 175.328 0.064 0.000 1.078 256 H CA 2.832 58.915 56.048 0.059 0.000 1.246 256 H CB -0.894 28.913 29.762 0.075 0.000 1.358 256 H HN 0.542 nan 8.280 nan 0.000 0.488 257 G N -1.249 107.606 108.800 0.092 0.000 2.442 257 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 257 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 257 G C 1.334 176.262 174.900 0.048 0.000 1.141 257 G CA 1.279 46.399 45.100 0.034 0.000 0.763 257 G HN 0.505 nan 8.290 nan 0.000 0.554 258 H N 0.853 119.931 119.070 0.013 0.000 2.352 258 H HA 0.045 4.600 4.556 -0.001 0.000 0.299 258 H C 2.840 178.106 175.328 -0.103 0.000 1.097 258 H CA 1.490 57.558 56.048 0.033 0.000 1.311 258 H CB -0.394 29.410 29.762 0.070 0.000 1.377 258 H HN 0.399 nan 8.280 nan 0.000 0.504 259 A N 0.122 122.937 122.820 -0.008 0.000 1.873 259 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 259 A C 2.684 180.127 177.584 -0.236 0.000 1.186 259 A CA 1.551 53.511 52.037 -0.127 0.000 0.616 259 A CB -0.866 18.042 19.000 -0.153 0.000 0.823 259 A HN 0.248 nan 8.150 nan 0.000 0.442 260 V N 0.134 119.818 119.914 -0.382 0.000 2.324 260 V HA -0.336 3.784 4.120 -0.001 0.000 0.250 260 V C 2.720 178.644 176.094 -0.284 0.000 1.060 260 V CA 2.174 64.186 62.300 -0.480 0.000 1.042 260 V CB -0.666 30.809 31.823 -0.580 0.000 0.650 260 V HN 0.511 nan 8.190 nan 0.000 0.450 261 M N -0.662 118.778 119.600 -0.267 0.000 2.086 261 M HA -0.117 4.362 4.480 -0.001 0.000 0.261 261 M C 2.260 178.454 176.300 -0.177 0.000 1.067 261 M CA 1.628 56.757 55.300 -0.284 0.000 1.116 261 M CB -1.152 31.087 32.600 -0.601 0.000 1.348 261 M HN 0.299 nan 8.290 nan 0.000 0.407 262 V N 0.013 119.852 119.914 -0.125 0.000 2.490 262 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 262 V C 2.585 178.763 176.094 0.140 0.000 1.061 262 V CA 1.959 64.268 62.300 0.014 0.000 1.064 262 V CB -1.751 30.098 31.823 0.043 0.000 0.670 262 V HN 0.580 nan 8.190 nan 0.000 0.461 263 G N -0.382 108.469 108.800 0.085 0.000 2.403 263 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.216 263 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.216 263 G C 1.562 176.469 174.900 0.012 0.000 1.154 263 G CA 0.533 45.736 45.100 0.170 0.000 0.784 263 G HN 0.468 nan 8.290 nan 0.000 0.538 264 I N 0.943 121.444 120.570 -0.115 0.000 2.286 264 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 264 I C 2.502 178.438 176.117 -0.301 0.000 1.115 264 I CA 0.584 61.723 61.300 -0.268 0.000 1.392 264 I CB -0.152 37.733 38.000 -0.192 0.000 1.065 264 I HN 0.091 nan 8.210 nan 0.000 0.418 265 I N 0.143 120.673 120.570 -0.067 0.000 2.133 265 I HA -0.321 3.848 4.170 -0.001 0.000 0.238 265 I C 2.583 178.714 176.117 0.023 0.000 1.074 265 I CA 1.743 63.076 61.300 0.055 0.000 1.342 265 I CB -1.566 36.475 38.000 0.067 0.000 1.053 265 I HN 0.211 nan 8.210 nan 0.000 0.404 266 Y N 2.272 122.476 120.300 -0.161 0.000 2.062 266 Y HA -0.357 4.193 4.550 -0.001 0.000 0.276 266 Y C 2.935 178.693 175.900 -0.237 0.000 1.189 266 Y CA 2.603 60.518 58.100 -0.308 0.000 1.130 266 Y CB -0.686 37.381 38.460 -0.655 0.000 0.959 266 Y HN 0.282 nan 8.280 nan 0.000 0.499 267 Q N -0.149 119.516 119.800 -0.225 0.000 2.096 267 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 267 Q C 2.289 178.106 176.000 -0.304 0.000 0.982 267 Q CA 2.264 57.874 55.803 -0.322 0.000 0.850 267 Q CB -0.907 27.622 28.738 -0.349 0.000 0.901 267 Q HN 0.662 nan 8.270 nan 0.000 0.422 268 F N 0.342 120.150 119.950 -0.238 0.000 2.216 268 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 268 F C 2.352 178.113 175.800 -0.066 0.000 1.085 268 F CA 0.547 58.403 58.000 -0.240 0.000 1.326 268 F CB -0.008 38.778 39.000 -0.358 0.000 1.027 268 F HN 0.045 nan 8.300 nan 0.000 0.497 269 I N -0.904 119.697 120.570 0.053 0.000 2.315 269 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 269 I C 2.133 178.175 176.117 -0.125 0.000 1.117 269 I CA 0.655 61.949 61.300 -0.010 0.000 1.404 269 I CB -0.372 37.588 38.000 -0.067 0.000 1.071 269 I HN -0.063 nan 8.210 nan 0.000 0.419 270 V N 0.897 120.643 119.914 -0.280 0.000 2.379 270 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 270 V C 2.717 178.661 176.094 -0.249 0.000 1.044 270 V CA 1.791 63.901 62.300 -0.315 0.000 1.036 270 V CB -0.803 30.762 31.823 -0.431 0.000 0.664 270 V HN 0.457 nan 8.190 nan 0.000 0.453 271 A N 0.493 123.234 122.820 -0.132 0.000 1.940 271 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 271 A C 2.016 179.545 177.584 -0.093 0.000 1.176 271 A CA 2.253 54.238 52.037 -0.086 0.000 0.631 271 A CB -0.736 18.465 19.000 0.336 0.000 0.814 271 A HN 0.585 nan 8.150 nan 0.000 0.446 272 N N 0.351 119.074 118.700 0.039 0.000 2.166 272 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 272 N C 1.824 177.298 175.510 -0.060 0.000 1.019 272 N CA 1.559 54.621 53.050 0.021 0.000 0.856 272 N CB -0.528 38.003 38.487 0.073 0.000 0.993 272 N HN 0.485 nan 8.380 nan 0.000 0.426 273 A N 0.965 123.719 122.820 -0.110 0.000 1.858 273 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 273 A C 2.241 179.728 177.584 -0.162 0.000 1.190 273 A CA 1.026 53.000 52.037 -0.106 0.000 0.617 273 A CB -0.763 18.178 19.000 -0.097 0.000 0.827 273 A HN 0.190 nan 8.150 nan 0.000 0.443 274 L N -1.922 119.093 121.223 -0.347 0.000 1.961 274 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 274 L C 2.252 178.946 176.870 -0.293 0.000 1.075 274 L CA 1.430 56.002 54.840 -0.448 0.000 0.749 274 L CB -0.918 40.606 42.059 -0.892 0.000 0.890 274 L HN 0.447 nan 8.230 nan 0.000 0.433 275 F N -0.793 119.161 119.950 0.008 0.000 2.797 275 F HA 0.146 4.673 4.527 -0.001 0.000 0.302 275 F C 0.567 176.357 175.800 -0.017 0.000 1.130 275 F CA -0.602 57.397 58.000 -0.003 0.000 1.387 275 F CB -1.053 37.944 39.000 -0.005 0.000 1.107 275 F HN 0.120 nan 8.300 nan 0.000 0.577 276 D N 0.956 121.392 120.400 0.060 0.000 2.697 276 D HA -0.217 4.422 4.640 -0.001 0.000 0.238 276 D C 1.068 177.375 176.300 0.012 0.000 1.152 276 D CA 0.723 54.739 54.000 0.028 0.000 0.666 276 D CB -1.029 39.786 40.800 0.025 0.000 1.037 276 D HN 0.261 nan 8.370 nan 0.000 0.423 277 S N 0.686 116.378 115.700 -0.013 0.000 2.442 277 S HA -0.158 4.312 4.470 -0.001 0.000 0.236 277 S C 0.814 175.241 174.600 -0.290 0.000 1.007 277 S CA 0.987 59.073 58.200 -0.191 0.000 0.965 277 S CB 0.017 62.952 63.200 -0.441 0.000 0.773 277 S HN 0.509 nan 8.310 nan 0.000 0.504 278 K N 1.382 121.682 120.400 -0.166 0.000 3.239 278 K HA -0.132 4.188 4.320 -0.001 0.000 0.270 278 K C -1.102 175.436 176.600 -0.103 0.000 1.083 278 K CA 0.425 56.655 56.287 -0.094 0.000 0.782 278 K CB -2.388 30.071 32.500 -0.067 0.000 1.290 278 K HN 0.522 nan 8.250 nan 0.000 0.474 279 H N 1.071 120.155 119.070 0.024 0.000 2.668 279 H HA 0.116 4.672 4.556 -0.001 0.000 0.303 279 H C 0.210 175.552 175.328 0.024 0.000 1.074 279 H CA -0.505 55.534 56.048 -0.014 0.000 1.406 279 H CB 0.967 30.691 29.762 -0.065 0.000 1.442 279 H HN 0.068 nan 8.280 nan 0.000 0.482 280 D N 4.768 125.244 120.400 0.125 0.000 2.441 280 D HA -0.047 4.592 4.640 -0.001 0.000 0.243 280 D C 1.299 177.686 176.300 0.144 0.000 1.257 280 D CA -0.165 53.883 54.000 0.080 0.000 1.027 280 D CB 0.019 40.807 40.800 -0.020 0.000 1.084 280 D HN 0.381 nan 8.370 nan 0.000 0.514 281 I N 1.604 122.287 120.570 0.189 0.000 2.286 281 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 281 I C 2.188 178.329 176.117 0.041 0.000 1.115 281 I CA 0.732 62.145 61.300 0.188 0.000 1.392 281 I CB -1.075 37.061 38.000 0.227 0.000 1.065 281 I HN 0.246 nan 8.210 nan 0.000 0.418 282 S N -0.303 115.445 115.700 0.081 0.000 2.419 282 S HA -0.234 4.235 4.470 -0.001 0.000 0.233 282 S C 1.953 176.549 174.600 -0.006 0.000 1.016 282 S CA 1.432 59.654 58.200 0.037 0.000 0.974 282 S CB -0.531 62.750 63.200 0.135 0.000 0.786 282 S HN 0.623 nan 8.310 nan 0.000 0.492 283 H N -0.038 118.970 119.070 -0.104 0.000 2.333 283 H HA -0.024 4.532 4.556 -0.001 0.000 0.302 283 H C 1.707 176.918 175.328 -0.194 0.000 1.075 283 H CA 1.617 57.543 56.048 -0.203 0.000 1.348 283 H CB -0.381 29.151 29.762 -0.383 0.000 1.393 283 H HN 0.379 nan 8.280 nan 0.000 0.509 284 Y N 0.050 120.275 120.300 -0.124 0.000 2.242 284 Y HA -0.130 4.419 4.550 -0.001 0.000 0.291 284 Y C 2.496 178.329 175.900 -0.113 0.000 1.137 284 Y CA 0.782 58.825 58.100 -0.096 0.000 1.181 284 Y CB -0.227 38.291 38.460 0.097 0.000 0.989 284 Y HN 0.284 nan 8.280 nan 0.000 0.527 285 I N 0.131 120.669 120.570 -0.053 0.000 2.163 285 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 285 I C 2.385 178.446 176.117 -0.092 0.000 1.085 285 I CA 1.690 62.895 61.300 -0.159 0.000 1.347 285 I CB -1.210 36.538 38.000 -0.420 0.000 1.044 285 I HN 0.329 nan 8.210 nan 0.000 0.408 286 Q N -0.303 119.446 119.800 -0.085 0.000 2.167 286 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 286 Q C 2.371 178.373 176.000 0.004 0.000 0.970 286 Q CA 1.249 57.030 55.803 -0.037 0.000 0.855 286 Q CB -0.270 28.451 28.738 -0.029 0.000 0.911 286 Q HN 0.575 nan 8.270 nan 0.000 0.438 287 Y N 0.122 120.295 120.300 -0.212 0.000 2.224 287 Y HA -0.226 4.323 4.550 -0.001 0.000 0.289 287 Y C 1.632 177.487 175.900 -0.074 0.000 1.146 287 Y CA 1.007 59.002 58.100 -0.175 0.000 1.182 287 Y CB 0.162 38.470 38.460 -0.254 0.000 0.983 287 Y HN 0.122 nan 8.280 nan 0.000 0.524 288 L N -0.072 121.075 121.223 -0.126 0.000 2.093 288 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 288 L C 2.274 179.143 176.870 -0.002 0.000 1.085 288 L CA 1.236 56.000 54.840 -0.127 0.000 0.755 288 L CB -0.485 41.488 42.059 -0.143 0.000 0.904 288 L HN 0.344 nan 8.230 nan 0.000 0.435 289 I N -0.520 120.042 120.570 -0.012 0.000 2.315 289 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 289 I C 2.461 178.577 176.117 -0.001 0.000 1.117 289 I CA 1.267 62.573 61.300 0.009 0.000 1.404 289 I CB -0.278 37.729 38.000 0.011 0.000 1.071 289 I HN 0.365 nan 8.210 nan 0.000 0.419 290 Q N 0.389 120.183 119.800 -0.011 0.000 2.297 290 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 290 Q C 2.162 178.134 176.000 -0.047 0.000 0.962 290 Q CA 0.990 56.789 55.803 -0.006 0.000 0.879 290 Q CB 0.087 28.855 28.738 0.051 0.000 0.947 290 Q HN 0.550 nan 8.270 nan 0.000 0.462 291 L N -1.055 120.100 121.223 -0.112 0.000 2.509 291 L HA 0.132 4.472 4.340 -0.001 0.000 0.222 291 L C 1.044 177.866 176.870 -0.081 0.000 1.123 291 L CA 0.503 55.247 54.840 -0.159 0.000 0.856 291 L CB 0.153 42.030 42.059 -0.304 0.000 0.985 291 L HN 0.414 nan 8.230 nan 0.000 0.456 292 G N -1.113 107.661 108.800 -0.043 0.000 2.130 292 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 292 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 292 G C -0.180 174.659 174.900 -0.102 0.000 0.999 292 G CA -0.631 44.476 45.100 0.011 0.000 0.686 292 G HN 0.175 nan 8.290 nan 0.000 0.515 293 Y N 0.791 121.025 120.300 -0.110 0.000 2.496 293 Y HA 0.403 4.953 4.550 -0.001 0.000 0.334 293 Y C -1.599 174.259 175.900 -0.070 0.000 1.080 293 Y CA -1.563 56.428 58.100 -0.180 0.000 1.355 293 Y CB 0.778 39.087 38.460 -0.252 0.000 1.193 293 Y HN 0.020 nan 8.280 nan 0.000 0.523 294 P HA 0.001 nan 4.420 nan 0.000 0.265 294 P C -0.599 176.770 177.300 0.115 0.000 1.222 294 P CA 0.057 63.228 63.100 0.118 0.000 0.767 294 P CB 0.461 32.251 31.700 0.151 0.000 0.801 295 L N 5.015 126.288 121.223 0.082 0.000 2.956 295 L HA 0.262 4.602 4.340 -0.001 0.000 0.232 295 L C 0.382 177.286 176.870 0.056 0.000 1.291 295 L CA 0.320 55.199 54.840 0.066 0.000 1.122 295 L CB -0.620 41.475 42.059 0.060 0.000 1.461 295 L HN 0.347 nan 8.230 nan 0.000 0.470 306 L N 1.750 123.102 121.223 0.215 0.000 2.349 306 L HA 0.092 4.431 4.340 -0.001 0.000 0.220 306 L C 1.933 179.021 176.870 0.363 0.000 1.130 306 L CA 1.514 56.572 54.840 0.362 0.000 0.791 306 L CB -1.032 41.158 42.059 0.218 0.000 0.918 306 L HN 0.413 nan 8.230 nan 0.000 0.444 307 Y N 0.454 120.869 120.300 0.193 0.000 2.219 307 Y HA -0.388 4.161 4.550 -0.001 0.000 0.283 307 Y C 2.552 178.555 175.900 0.171 0.000 1.191 307 Y CA 1.741 59.945 58.100 0.173 0.000 1.199 307 Y CB 0.069 38.607 38.460 0.130 0.000 0.972 307 Y HN 0.269 nan 8.280 nan 0.000 0.527 308 Q N -1.055 118.943 119.800 0.330 0.000 2.050 308 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 308 Q C 2.124 178.221 176.000 0.163 0.000 0.980 308 Q CA 2.015 57.954 55.803 0.228 0.000 0.840 308 Q CB -1.219 27.665 28.738 0.242 0.000 0.898 308 Q HN 0.709 nan 8.270 nan 0.000 0.424 309 Y N 0.876 121.249 120.300 0.122 0.000 2.181 309 Y HA -0.057 4.492 4.550 -0.001 0.000 0.288 309 Y C 1.259 177.134 175.900 -0.042 0.000 1.146 309 Y CA 0.934 59.034 58.100 -0.001 0.000 1.164 309 Y CB -0.144 38.252 38.460 -0.106 0.000 0.982 309 Y HN 0.029 nan 8.280 nan 0.000 0.515 310 M N 1.477 121.232 119.600 0.259 0.000 3.763 310 M HA 0.112 4.591 4.480 -0.001 0.000 0.183 310 M C -1.297 174.962 176.300 -0.068 0.000 1.544 310 M CA 0.382 55.756 55.300 0.124 0.000 1.722 310 M CB -0.643 32.013 32.600 0.092 0.000 1.155 310 M HN 0.115 nan 8.290 nan 0.000 0.528 321 V N 3.805 123.821 119.914 0.170 0.000 2.455 321 V HA 0.256 4.375 4.120 -0.001 0.000 0.273 321 V C 0.724 176.927 176.094 0.181 0.000 1.045 321 V CA -0.659 61.727 62.300 0.142 0.000 0.976 321 V CB 1.303 33.155 31.823 0.048 0.000 0.993 321 V HN 0.718 nan 8.190 nan 0.000 0.475 322 Q N 3.762 123.645 119.800 0.139 0.000 2.540 322 Q HA 0.392 4.731 4.340 -0.001 0.000 0.256 322 Q C -0.392 175.624 176.000 0.026 0.000 1.084 322 Q CA 0.564 56.353 55.803 -0.024 0.000 0.956 322 Q CB 0.807 29.523 28.738 -0.036 0.000 1.303 322 Q HN 0.685 nan 8.270 nan 0.000 0.509 323 M N 0.514 120.117 119.600 0.004 0.000 2.366 323 M HA 0.109 4.588 4.480 -0.001 0.000 0.287 323 M C -1.597 174.737 176.300 0.056 0.000 1.083 323 M CA -0.354 54.976 55.300 0.049 0.000 0.934 323 M CB 1.916 34.553 32.600 0.062 0.000 1.852 323 M HN 0.193 nan 8.290 nan 0.000 0.502 324 V N 5.405 125.358 119.914 0.066 0.000 2.372 324 V HA 0.382 4.501 4.120 -0.001 0.000 0.261 324 V C -0.318 175.799 176.094 0.039 0.000 1.055 324 V CA -0.097 62.260 62.300 0.096 0.000 0.930 324 V CB 0.554 32.450 31.823 0.122 0.000 1.031 324 V HN 0.609 nan 8.190 nan 0.000 0.479 325 L N 5.443 126.708 121.223 0.070 0.000 2.329 325 L HA 0.593 4.933 4.340 -0.001 0.000 0.279 325 L C -0.071 176.827 176.870 0.047 0.000 1.014 325 L CA -0.492 54.390 54.840 0.070 0.000 0.814 325 L CB 1.963 44.168 42.059 0.244 0.000 1.257 325 L HN 0.583 nan 8.230 nan 0.000 0.424 326 M N 3.640 123.230 119.600 -0.016 0.000 2.094 326 M HA 0.218 4.698 4.480 -0.001 0.000 0.348 326 M C 0.947 177.371 176.300 0.207 0.000 1.267 326 M CA -0.037 55.252 55.300 -0.017 0.000 1.125 326 M CB 0.565 33.089 32.600 -0.127 0.000 1.527 326 M HN 0.610 nan 8.290 nan 0.000 0.447 327 R N 2.779 123.325 120.500 0.077 0.000 2.119 327 R HA 0.054 4.394 4.340 -0.001 0.000 0.222 327 R C 0.156 176.492 176.300 0.060 0.000 1.088 327 R CA 1.105 57.250 56.100 0.075 0.000 0.984 327 R CB 0.497 30.558 30.300 -0.398 0.000 0.884 327 R HN 0.819 nan 8.270 nan 0.000 0.447 328 Q N -1.208 118.600 119.800 0.013 0.000 2.594 328 Q HA 0.082 4.422 4.340 -0.001 0.000 0.278 328 Q C -1.562 174.440 176.000 0.005 0.000 0.961 328 Q CA -0.729 55.086 55.803 0.019 0.000 0.844 328 Q CB 0.733 29.478 28.738 0.012 0.000 1.475 328 Q HN -0.022 nan 8.270 nan 0.000 0.389 329 F N 1.879 121.887 119.950 0.097 0.000 2.612 329 F HA 0.240 4.766 4.527 -0.001 0.000 0.389 329 F C 1.689 177.485 175.800 -0.007 0.000 1.055 329 F CA 2.482 60.512 58.000 0.050 0.000 1.232 329 F CB 0.560 39.592 39.000 0.054 0.000 1.044 329 F HN 0.869 nan 8.300 nan 0.000 0.560 330 G N 2.235 111.106 108.800 0.119 0.000 2.176 330 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 330 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 330 G C -0.115 174.751 174.900 -0.057 0.000 0.979 330 G CA 0.154 45.269 45.100 0.025 0.000 0.641 330 G HN 0.712 nan 8.290 nan 0.000 0.530 331 D N 0.507 120.857 120.400 -0.085 0.000 2.441 331 D HA 0.519 5.159 4.640 -0.001 0.000 0.287 331 D C -0.169 176.008 176.300 -0.206 0.000 1.198 331 D CA -0.534 53.385 54.000 -0.135 0.000 0.894 331 D CB -0.122 40.617 40.800 -0.102 0.000 1.070 331 D HN 0.134 nan 8.370 nan 0.000 0.499 332 I N 2.024 122.388 120.570 -0.343 0.000 2.385 332 I HA 0.363 4.532 4.170 -0.001 0.000 0.294 332 I C 0.282 176.238 176.117 -0.268 0.000 0.988 332 I CA -0.985 60.059 61.300 -0.427 0.000 1.265 332 I CB 1.705 39.195 38.000 -0.851 0.000 1.388 332 I HN 0.148 nan 8.210 nan 0.000 0.480 333 V N 4.643 124.522 119.914 -0.059 0.000 2.914 333 V HA 0.801 4.921 4.120 -0.001 0.000 0.314 333 V C -0.800 175.404 176.094 0.183 0.000 1.084 333 V CA -0.750 61.602 62.300 0.086 0.000 0.963 333 V CB 2.098 33.900 31.823 -0.036 0.000 1.025 333 V HN 0.349 nan 8.190 nan 0.000 0.432 334 V N 5.107 125.124 119.914 0.171 0.000 2.409 334 V HA 0.785 4.904 4.120 -0.001 0.000 0.291 334 V C -0.195 175.905 176.094 0.009 0.000 1.020 334 V CA 0.007 62.359 62.300 0.088 0.000 0.848 334 V CB 0.855 32.699 31.823 0.035 0.000 0.990 334 V HN 1.270 nan 8.190 nan 0.000 0.430 335 Q N 2.969 122.751 119.800 -0.029 0.000 2.702 335 Q HA 0.478 4.818 4.340 -0.001 0.000 0.289 335 Q C -1.487 174.430 176.000 -0.138 0.000 0.923 335 Q CA -1.038 54.708 55.803 -0.096 0.000 0.787 335 Q CB 1.420 30.198 28.738 0.066 0.000 1.476 335 Q HN 0.661 nan 8.270 nan 0.000 0.402 336 H N -0.222 118.891 119.070 0.072 0.000 2.679 336 H HA 0.525 5.081 4.556 -0.001 0.000 0.369 336 H C -0.445 174.916 175.328 0.054 0.000 1.178 336 H CA 0.061 56.144 56.048 0.058 0.000 1.419 336 H CB 1.407 31.198 29.762 0.048 0.000 1.458 336 H HN 0.393 nan 8.280 nan 0.000 0.605 337 V N 2.062 122.083 119.914 0.179 0.000 2.808 337 V HA 0.070 4.189 4.120 -0.001 0.000 0.308 337 V C -0.341 175.828 176.094 0.125 0.000 1.099 337 V CA -1.120 61.244 62.300 0.107 0.000 0.920 337 V CB 2.059 33.920 31.823 0.064 0.000 1.014 337 V HN 0.842 nan 8.190 nan 0.000 0.425 338 D N 1.997 122.454 120.400 0.096 0.000 2.354 338 D HA 0.266 4.905 4.640 -0.001 0.000 0.247 338 D C 1.182 177.573 176.300 0.152 0.000 1.138 338 D CA -0.413 53.656 54.000 0.114 0.000 0.958 338 D CB 0.819 41.653 40.800 0.056 0.000 1.144 338 D HN 0.670 nan 8.370 nan 0.000 0.458 339 Q N 0.506 120.433 119.800 0.211 0.000 2.096 339 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 339 Q C 1.879 177.883 176.000 0.006 0.000 0.982 339 Q CA 0.749 56.661 55.803 0.182 0.000 0.850 339 Q CB -0.353 28.313 28.738 -0.120 0.000 0.901 339 Q HN 0.565 nan 8.270 nan 0.000 0.422 340 L N 1.204 122.378 121.223 -0.082 0.000 2.079 340 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 340 L C 1.804 178.470 176.870 -0.340 0.000 1.081 340 L CA 2.200 56.889 54.840 -0.252 0.000 0.752 340 L CB -1.054 40.853 42.059 -0.253 0.000 0.896 340 L HN 0.343 nan 8.230 nan 0.000 0.433 341 T N 0.324 114.791 114.554 -0.145 0.000 2.857 341 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 341 T C 2.031 176.723 174.700 -0.013 0.000 1.048 341 T CA 0.959 63.010 62.100 -0.082 0.000 1.139 341 T CB -0.014 68.821 68.868 -0.055 0.000 0.874 341 T HN 0.298 nan 8.240 nan 0.000 0.455 342 L N 0.731 121.993 121.223 0.065 0.000 2.313 342 L HA 0.055 4.395 4.340 -0.001 0.000 0.214 342 L C 2.766 179.775 176.870 0.231 0.000 1.119 342 L CA 0.869 55.834 54.840 0.208 0.000 0.809 342 L CB -0.408 41.857 42.059 0.342 0.000 0.933 342 L HN 0.274 nan 8.230 nan 0.000 0.449 343 Q N -0.236 119.632 119.800 0.113 0.000 2.137 343 Q HA -0.172 4.167 4.340 -0.001 0.000 0.198 343 Q C 1.976 178.088 176.000 0.186 0.000 0.960 343 Q CA 1.302 57.170 55.803 0.107 0.000 0.847 343 Q CB 0.090 28.824 28.738 -0.006 0.000 0.915 343 Q HN 0.624 nan 8.270 nan 0.000 0.448 344 H N -1.052 118.048 119.070 0.050 0.000 2.403 344 H HA 0.039 4.594 4.556 -0.001 0.000 0.298 344 H C 1.975 177.316 175.328 0.021 0.000 1.059 344 H CA 0.476 56.539 56.048 0.024 0.000 1.363 344 H CB 0.306 30.067 29.762 -0.002 0.000 1.410 344 H HN 0.368 nan 8.280 nan 0.000 0.528 345 A N 0.124 123.024 122.820 0.133 0.000 1.969 345 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 345 A C 2.409 180.092 177.584 0.165 0.000 1.169 345 A CA 1.219 53.254 52.037 -0.003 0.000 0.635 345 A CB -1.030 17.752 19.000 -0.362 0.000 0.810 345 A HN 0.551 nan 8.150 nan 0.000 0.445 346 C N -1.043 118.430 119.300 0.288 0.000 2.475 346 C HA 0.007 4.467 4.460 -0.001 0.000 0.279 346 C C 2.636 177.730 174.990 0.173 0.000 1.322 346 C CA 0.972 60.148 59.018 0.264 0.000 1.734 346 C CB -0.972 26.926 27.740 0.263 0.000 2.005 346 C HN 0.609 nan 8.230 nan 0.000 0.495 347 E N 0.269 120.555 120.200 0.143 0.000 2.038 347 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 347 E C 2.298 178.930 176.600 0.053 0.000 1.000 347 E CA 1.347 57.799 56.400 0.087 0.000 0.803 347 E CB -0.471 29.271 29.700 0.069 0.000 0.750 347 E HN 0.651 nan 8.360 nan 0.000 0.448 348 Q N 0.110 119.942 119.800 0.053 0.000 2.077 348 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 348 Q C 2.317 178.361 176.000 0.073 0.000 0.989 348 Q CA 0.931 56.751 55.803 0.028 0.000 0.853 348 Q CB -0.473 28.300 28.738 0.058 0.000 0.907 348 Q HN 0.191 nan 8.270 nan 0.000 0.418 349 L N 1.411 122.738 121.223 0.174 0.000 2.131 349 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 349 L C 1.951 178.956 176.870 0.225 0.000 1.092 349 L CA 1.717 56.725 54.840 0.280 0.000 0.759 349 L CB -0.361 41.841 42.059 0.238 0.000 0.903 349 L HN 0.032 nan 8.230 nan 0.000 0.435 350 K N -1.244 119.233 120.400 0.130 0.000 2.362 350 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 350 K C 1.889 178.505 176.600 0.025 0.000 1.046 350 K CA 1.072 57.413 56.287 0.089 0.000 0.952 350 K CB -0.425 32.119 32.500 0.073 0.000 0.753 350 K HN 0.355 nan 8.250 nan 0.000 0.466 351 T N 1.009 115.521 114.554 -0.069 0.000 2.684 351 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 351 T C 0.735 175.313 174.700 -0.203 0.000 1.036 351 T CA 1.345 63.314 62.100 -0.218 0.000 1.148 351 T CB -0.198 68.388 68.868 -0.470 0.000 0.863 351 T HN 0.057 nan 8.240 nan 0.000 0.436 352 Y N 0.000 120.328 120.300 0.047 0.000 2.660 352 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 352 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 352 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758