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 1si7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFDNLTYL HGKPQGTGLL KANPEDFVVV EDLGFEPDGE GEHILVRILK DATA SEQUENCE NGCNTRFVAD ALAKFLKIHA REVSFAGQKD KHAVTEQWLC ARVPGKEMPD DATA SEQUENCE LSAFQLEGCQ VLEYARHKRK LRLGALKGNA FTLVLREVSN RDDVEQRLID DATA SEQUENCE ICVKGVPNYF GAQRFGIGGS NLQGAQRWAQ TNTPVRDRNK RSFWLSAARS DATA SEQUENCE ALFNQIVAER LKKADVNQVV DGDALQLAGR GSWFVATTEE LAELQRRVND DATA SEQUENCE KELMITAALP GSGEWGTQRE ALAFEQAAVA AETELQALLV REKVEAARRA DATA SEQUENCE MLLYPQQLSW NWWDDVTVEI RFWLPAGSFA TSVVRELINT 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 I N 4.008 124.514 120.570 -0.107 0.000 2.662 2 I HA 0.005 4.174 4.170 -0.001 0.000 0.285 2 I C 0.381 176.402 176.117 -0.159 0.000 1.161 2 I CA 0.455 61.679 61.300 -0.127 0.000 1.415 2 I CB 0.332 38.247 38.000 -0.142 0.000 1.385 2 I HN 0.607 nan 8.210 nan 0.000 0.552 3 E N 4.977 125.095 120.200 -0.137 0.000 2.383 3 E HA -0.010 4.339 4.350 -0.001 0.000 0.264 3 E C 0.610 177.118 176.600 -0.153 0.000 1.050 3 E CA -0.314 56.011 56.400 -0.125 0.000 0.896 3 E CB 0.792 30.446 29.700 -0.077 0.000 0.982 3 E HN 0.495 nan 8.360 nan 0.000 0.424 4 F N 2.905 122.701 119.950 -0.257 0.000 2.045 4 F HA -0.318 4.208 4.527 -0.001 0.000 0.297 4 F C 1.601 177.259 175.800 -0.236 0.000 1.114 4 F CA 2.124 59.964 58.000 -0.267 0.000 1.207 4 F CB 0.080 38.963 39.000 -0.196 0.000 0.964 4 F HN 0.521 nan 8.300 nan 0.000 0.486 5 D N -0.652 119.728 120.400 -0.034 0.000 2.350 5 D HA -0.155 4.484 4.640 -0.001 0.000 0.216 5 D C 1.402 177.615 176.300 -0.146 0.000 0.968 5 D CA 0.929 54.888 54.000 -0.068 0.000 0.894 5 D CB -0.487 40.342 40.800 0.049 0.000 0.909 5 D HN 0.357 nan 8.370 nan 0.000 0.520 6 N N -0.118 118.467 118.700 -0.192 0.000 2.236 6 N HA 0.033 4.772 4.740 -0.001 0.000 0.196 6 N C 0.075 175.432 175.510 -0.255 0.000 1.114 6 N CA -0.078 52.877 53.050 -0.158 0.000 0.859 6 N CB 0.249 38.670 38.487 -0.109 0.000 0.982 6 N HN 0.027 nan 8.380 nan 0.000 0.493 7 L N 1.604 122.548 121.223 -0.464 0.000 2.540 7 L HA 0.027 4.367 4.340 -0.001 0.000 0.276 7 L C 0.388 176.989 176.870 -0.447 0.000 1.212 7 L CA 0.059 54.550 54.840 -0.581 0.000 0.893 7 L CB 0.134 41.492 42.059 -1.168 0.000 1.138 7 L HN 0.129 nan 8.230 nan 0.000 0.491 8 T N 2.285 116.727 114.554 -0.187 0.000 2.937 8 T HA 0.077 4.427 4.350 -0.001 0.000 0.316 8 T C -0.294 174.368 174.700 -0.065 0.000 1.079 8 T CA 0.129 62.195 62.100 -0.057 0.000 1.131 8 T CB 0.097 68.975 68.868 0.016 0.000 1.000 8 T HN 0.166 nan 8.240 nan 0.000 0.549 9 Y N 0.998 121.310 120.300 0.020 0.000 2.376 9 Y HA 0.374 4.923 4.550 -0.001 0.000 0.325 9 Y C 0.880 176.752 175.900 -0.046 0.000 1.199 9 Y CA -0.972 57.139 58.100 0.018 0.000 1.206 9 Y CB 1.056 39.525 38.460 0.015 0.000 1.229 9 Y HN 0.433 nan 8.280 nan 0.000 0.480 10 L N 1.045 122.305 121.223 0.062 0.000 2.168 10 L HA -0.003 4.337 4.340 -0.001 0.000 0.203 10 L C 1.451 178.167 176.870 -0.258 0.000 1.078 10 L CA 1.855 56.591 54.840 -0.173 0.000 0.780 10 L CB -0.398 41.460 42.059 -0.334 0.000 0.939 10 L HN 0.674 nan 8.230 nan 0.000 0.451 11 H N -0.001 119.112 119.070 0.072 0.000 2.529 11 H HA 0.478 5.034 4.556 -0.001 0.000 0.277 11 H C 0.716 176.040 175.328 -0.008 0.000 1.004 11 H CA 0.494 56.557 56.048 0.025 0.000 1.167 11 H CB -0.170 29.597 29.762 0.009 0.000 1.445 11 H HN 0.380 nan 8.280 nan 0.000 0.554 12 G N 1.674 110.525 108.800 0.085 0.000 2.705 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 12 G C -0.452 174.232 174.900 -0.360 0.000 1.285 12 G CA -0.645 44.426 45.100 -0.048 0.000 0.800 12 G HN 0.310 nan 8.290 nan 0.000 0.611 13 K N 1.801 121.804 120.400 -0.662 0.000 2.472 13 K HA 0.275 4.595 4.320 -0.001 0.000 0.280 13 K C -1.635 174.673 176.600 -0.488 0.000 1.028 13 K CA -0.708 54.933 56.287 -1.076 0.000 1.045 13 K CB 0.185 32.295 32.500 -0.651 0.000 0.902 13 K HN 0.283 nan 8.250 nan 0.000 0.478 14 P HA -0.079 nan 4.420 nan 0.000 0.269 14 P C -0.823 176.403 177.300 -0.124 0.000 1.211 14 P CA 0.300 63.295 63.100 -0.175 0.000 0.781 14 P CB 0.412 32.050 31.700 -0.103 0.000 0.877 15 Q N 0.561 120.315 119.800 -0.077 0.000 2.241 15 Q HA 0.445 4.784 4.340 -0.001 0.000 0.296 15 Q C 0.240 176.221 176.000 -0.031 0.000 0.889 15 Q CA -0.345 55.426 55.803 -0.054 0.000 1.089 15 Q CB 0.669 29.378 28.738 -0.048 0.000 1.195 15 Q HN 0.612 nan 8.270 nan 0.000 0.451 16 G N 0.006 108.792 108.800 -0.023 0.000 2.576 16 G HA2 0.468 4.427 3.960 -0.001 0.000 0.290 16 G HA3 0.468 4.427 3.960 -0.001 0.000 0.290 16 G C -0.770 174.135 174.900 0.008 0.000 1.442 16 G CA -0.411 44.688 45.100 -0.002 0.000 0.792 16 G HN 0.055 nan 8.290 nan 0.000 0.491 17 T N -2.810 111.757 114.554 0.021 0.000 2.883 17 T HA 0.952 5.301 4.350 -0.001 0.000 0.284 17 T C 0.214 174.938 174.700 0.039 0.000 1.041 17 T CA -0.190 61.926 62.100 0.028 0.000 1.007 17 T CB 2.048 70.931 68.868 0.025 0.000 1.220 17 T HN 2.225 nan 8.240 nan 0.000 0.552 18 G N -0.376 108.447 108.800 0.038 0.000 2.489 18 G HA2 0.505 4.465 3.960 -0.001 0.000 0.291 18 G HA3 0.505 4.465 3.960 -0.001 0.000 0.291 18 G C -2.032 172.888 174.900 0.033 0.000 1.487 18 G CA -1.068 44.055 45.100 0.038 0.000 0.795 18 G HN 0.864 nan 8.290 nan 0.000 0.513 19 L N 0.469 121.709 121.223 0.028 0.000 2.295 19 L HA 0.666 5.005 4.340 -0.001 0.000 0.285 19 L C -0.514 176.373 176.870 0.029 0.000 1.035 19 L CA -0.929 53.926 54.840 0.025 0.000 0.806 19 L CB 1.669 43.742 42.059 0.022 0.000 1.214 19 L HN 0.463 nan 8.230 nan 0.000 0.426 20 L N 4.274 125.517 121.223 0.034 0.000 2.341 20 L HA 0.387 4.726 4.340 -0.001 0.000 0.278 20 L C 0.097 176.988 176.870 0.035 0.000 1.005 20 L CA -0.149 54.727 54.840 0.059 0.000 0.818 20 L CB 1.060 43.162 42.059 0.072 0.000 1.259 20 L HN 0.538 nan 8.230 nan 0.000 0.418 21 K N 3.193 123.642 120.400 0.081 0.000 3.117 21 K HA -0.252 4.068 4.320 -0.001 0.000 0.269 21 K C 1.139 177.752 176.600 0.022 0.000 1.098 21 K CA 0.624 56.942 56.287 0.052 0.000 0.785 21 K CB -1.647 30.813 32.500 -0.067 0.000 1.242 21 K HN 0.823 nan 8.250 nan 0.000 0.491 22 A N 0.582 123.423 122.820 0.034 0.000 1.948 22 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 22 A C 0.747 178.349 177.584 0.031 0.000 1.177 22 A CA 1.327 53.377 52.037 0.022 0.000 0.636 22 A CB -0.004 19.016 19.000 0.033 0.000 0.815 22 A HN 0.500 nan 8.150 nan 0.000 0.449 23 N N -2.666 116.068 118.700 0.057 0.000 2.284 23 N HA 0.315 5.055 4.740 -0.001 0.000 0.289 23 N C -2.641 172.925 175.510 0.094 0.000 1.179 23 N CA -1.465 51.626 53.050 0.068 0.000 0.774 23 N CB 1.526 40.056 38.487 0.072 0.000 1.548 23 N HN -0.260 nan 8.380 nan 0.000 0.473 24 P HA -0.114 nan 4.420 nan 0.000 0.216 24 P C 0.538 177.914 177.300 0.127 0.000 1.153 24 P CA 1.522 64.691 63.100 0.114 0.000 0.858 24 P CB 0.416 32.167 31.700 0.085 0.000 0.789 25 E N -0.896 119.365 120.200 0.101 0.000 2.409 25 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 25 E C 1.205 177.872 176.600 0.112 0.000 1.024 25 E CA 0.753 57.210 56.400 0.096 0.000 0.861 25 E CB -0.739 29.012 29.700 0.086 0.000 0.788 25 E HN 0.316 nan 8.360 nan 0.000 0.521 26 D N -0.745 119.733 120.400 0.130 0.000 2.349 26 D HA -0.019 4.620 4.640 -0.001 0.000 0.224 26 D C -0.582 175.820 176.300 0.171 0.000 1.029 26 D CA 0.476 54.546 54.000 0.118 0.000 0.879 26 D CB 0.198 41.061 40.800 0.104 0.000 0.906 26 D HN 0.098 nan 8.370 nan 0.000 0.528 27 F N 1.140 121.106 119.950 0.027 0.000 2.902 27 F HA 0.229 4.755 4.527 -0.001 0.000 0.368 27 F C -1.009 174.810 175.800 0.030 0.000 1.202 27 F CA -0.727 57.297 58.000 0.040 0.000 1.109 27 F CB 1.055 40.095 39.000 0.066 0.000 1.418 27 F HN -0.422 nan 8.300 nan 0.000 0.527 28 V N 5.774 125.613 119.914 -0.125 0.000 2.398 28 V HA 0.601 4.721 4.120 -0.001 0.000 0.286 28 V C -0.548 175.404 176.094 -0.237 0.000 1.026 28 V CA -0.775 61.463 62.300 -0.104 0.000 0.868 28 V CB 1.588 33.357 31.823 -0.090 0.000 0.982 28 V HN 0.388 nan 8.190 nan 0.000 0.443 29 V N 5.298 125.090 119.914 -0.204 0.000 2.531 29 V HA 0.510 4.630 4.120 -0.001 0.000 0.301 29 V C -0.472 175.433 176.094 -0.315 0.000 1.034 29 V CA -0.594 61.461 62.300 -0.407 0.000 0.865 29 V CB 2.157 33.770 31.823 -0.350 0.000 0.995 29 V HN 0.586 nan 8.190 nan 0.000 0.424 30 V N 3.845 123.544 119.914 -0.358 0.000 2.349 30 V HA 0.344 4.464 4.120 -0.001 0.000 0.284 30 V C 0.191 176.165 176.094 -0.200 0.000 1.014 30 V CA -0.634 61.537 62.300 -0.215 0.000 0.826 30 V CB 1.492 33.235 31.823 -0.134 0.000 1.009 30 V HN 0.991 nan 8.190 nan 0.000 0.431 31 E N 3.403 123.514 120.200 -0.148 0.000 2.414 31 E HA 0.010 4.360 4.350 -0.001 0.000 0.263 31 E C -0.623 175.989 176.600 0.019 0.000 1.000 31 E CA -0.064 56.287 56.400 -0.082 0.000 0.914 31 E CB 0.673 30.368 29.700 -0.009 0.000 0.948 31 E HN 0.700 nan 8.360 nan 0.000 0.444 32 D N 5.166 125.584 120.400 0.030 0.000 2.479 32 D HA 0.055 4.694 4.640 -0.001 0.000 0.247 32 D C 0.650 176.959 176.300 0.016 0.000 1.119 32 D CA -0.482 53.583 54.000 0.108 0.000 0.922 32 D CB 0.672 41.667 40.800 0.326 0.000 1.014 32 D HN 0.442 nan 8.370 nan 0.000 0.510 33 L N 3.562 124.722 121.223 -0.106 0.000 2.013 33 L HA 0.023 4.363 4.340 -0.001 0.000 0.212 33 L C 1.995 178.592 176.870 -0.456 0.000 1.073 33 L CA 2.664 57.249 54.840 -0.425 0.000 0.753 33 L CB -0.452 41.078 42.059 -0.881 0.000 0.890 33 L HN 0.759 nan 8.230 nan 0.000 0.432 34 G N -2.870 105.746 108.800 -0.307 0.000 2.232 34 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.226 34 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.226 34 G C 0.304 175.180 174.900 -0.042 0.000 0.996 34 G CA 0.104 45.141 45.100 -0.105 0.000 0.626 34 G HN 0.573 nan 8.290 nan 0.000 0.509 35 F N -0.446 119.447 119.950 -0.095 0.000 2.643 35 F HA 0.927 5.454 4.527 -0.001 0.000 0.314 35 F C -0.432 175.249 175.800 -0.199 0.000 1.096 35 F CA -2.078 55.857 58.000 -0.108 0.000 0.953 35 F CB 0.760 39.711 39.000 -0.080 0.000 1.345 35 F HN -0.063 nan 8.300 nan 0.000 0.468 36 E N 0.870 121.144 120.200 0.124 0.000 2.250 36 E HA 0.442 4.791 4.350 -0.001 0.000 0.265 36 E C -2.634 173.988 176.600 0.037 0.000 1.033 36 E CA -2.040 54.349 56.400 -0.018 0.000 0.888 36 E CB 0.782 30.493 29.700 0.019 0.000 1.151 36 E HN 0.380 nan 8.360 nan 0.000 0.412 37 P HA 0.047 nan 4.420 nan 0.000 0.268 37 P C 0.265 177.679 177.300 0.190 0.000 1.205 37 P CA -0.015 63.084 63.100 -0.002 0.000 0.771 37 P CB 0.563 32.251 31.700 -0.021 0.000 0.858 38 D N 2.290 122.938 120.400 0.414 0.000 2.149 38 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 38 D C 1.618 177.983 176.300 0.110 0.000 0.990 38 D CA 2.008 56.108 54.000 0.165 0.000 0.839 38 D CB -0.217 40.586 40.800 0.006 0.000 0.948 38 D HN 0.683 nan 8.370 nan 0.000 0.460 39 G N 1.083 109.967 108.800 0.140 0.000 2.194 39 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 39 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 39 G C 0.157 175.111 174.900 0.091 0.000 0.987 39 G CA 0.572 45.735 45.100 0.104 0.000 0.635 39 G HN 0.544 nan 8.290 nan 0.000 0.520 40 E N -1.451 118.798 120.200 0.083 0.000 2.445 40 E HA 0.663 5.012 4.350 -0.001 0.000 0.279 40 E C 0.106 176.740 176.600 0.055 0.000 1.018 40 E CA -0.507 55.930 56.400 0.062 0.000 0.816 40 E CB 1.718 31.438 29.700 0.034 0.000 1.356 40 E HN 1.852 nan 8.360 nan 0.000 0.462 41 G N -0.691 108.140 108.800 0.051 0.000 2.371 41 G HA2 0.227 4.186 3.960 -0.001 0.000 0.663 41 G HA3 0.227 4.186 3.960 -0.001 0.000 0.663 41 G C 0.114 175.059 174.900 0.074 0.000 1.311 41 G CA 0.036 45.172 45.100 0.060 0.000 0.985 41 G HN 0.813 nan 8.290 nan 0.000 0.566 42 E N -0.899 119.346 120.200 0.076 0.000 2.502 42 E HA 0.377 4.727 4.350 -0.001 0.000 0.194 42 E C 0.840 177.327 176.600 -0.188 0.000 1.062 42 E CA 1.627 57.992 56.400 -0.058 0.000 0.867 42 E CB -0.198 29.421 29.700 -0.136 0.000 0.888 42 E HN 0.843 nan 8.360 nan 0.000 0.510 43 H N -1.839 117.262 119.070 0.052 0.000 2.710 43 H HA 0.694 5.249 4.556 -0.001 0.000 0.361 43 H C -1.039 174.366 175.328 0.128 0.000 1.175 43 H CA -1.207 54.894 56.048 0.089 0.000 1.206 43 H CB 1.919 31.750 29.762 0.114 0.000 1.750 43 H HN 0.206 nan 8.280 nan 0.000 0.553 44 I N 1.895 122.615 120.570 0.250 0.000 2.468 44 I HA 0.251 4.421 4.170 -0.001 0.000 0.284 44 I C -1.499 174.757 176.117 0.232 0.000 1.038 44 I CA -0.293 61.135 61.300 0.213 0.000 1.083 44 I CB 0.420 38.498 38.000 0.130 0.000 1.223 44 I HN 0.447 nan 8.210 nan 0.000 0.443 45 L N 7.336 128.715 121.223 0.260 0.000 2.367 45 L HA 0.467 4.807 4.340 -0.001 0.000 0.275 45 L C -0.658 176.463 176.870 0.418 0.000 1.129 45 L CA -0.490 54.531 54.840 0.302 0.000 0.839 45 L CB 1.053 43.201 42.059 0.147 0.000 1.133 45 L HN 0.335 nan 8.230 nan 0.000 0.453 46 V N 4.488 124.625 119.914 0.371 0.000 2.419 46 V HA 0.311 4.431 4.120 -0.001 0.000 0.287 46 V C 0.023 176.067 176.094 -0.084 0.000 1.017 46 V CA -0.683 61.718 62.300 0.168 0.000 0.844 46 V CB 1.551 33.393 31.823 0.031 0.000 1.011 46 V HN 0.677 nan 8.190 nan 0.000 0.429 47 R N 5.010 125.192 120.500 -0.530 0.000 2.267 47 R HA 0.661 5.000 4.340 -0.001 0.000 0.319 47 R C -0.966 175.038 176.300 -0.494 0.000 1.067 47 R CA 0.014 55.503 56.100 -1.018 0.000 0.936 47 R CB 0.480 29.720 30.300 -1.766 0.000 1.006 47 R HN 0.698 nan 8.270 nan 0.000 0.452 48 I N 4.318 124.662 120.570 -0.376 0.000 2.934 48 I HA 0.337 4.506 4.170 -0.001 0.000 0.306 48 I C -1.250 174.756 176.117 -0.185 0.000 1.110 48 I CA -1.441 59.729 61.300 -0.217 0.000 1.019 48 I CB 2.123 40.037 38.000 -0.143 0.000 1.227 48 I HN 0.462 nan 8.210 nan 0.000 0.434 49 L N 5.513 126.663 121.223 -0.122 0.000 2.343 49 L HA 0.497 4.837 4.340 -0.001 0.000 0.278 49 L C -0.721 176.113 176.870 -0.059 0.000 0.996 49 L CA -0.124 54.658 54.840 -0.097 0.000 0.831 49 L CB 0.818 42.824 42.059 -0.088 0.000 1.232 49 L HN 0.588 nan 8.230 nan 0.000 0.413 50 K N 2.397 122.764 120.400 -0.055 0.000 2.259 50 K HA 0.559 4.879 4.320 -0.001 0.000 0.249 50 K C -0.941 175.642 176.600 -0.028 0.000 0.942 50 K CA -0.846 55.419 56.287 -0.037 0.000 0.816 50 K CB 1.792 34.267 32.500 -0.042 0.000 1.155 50 K HN 0.433 nan 8.250 nan 0.000 0.428 51 N N 1.393 120.080 118.700 -0.021 0.000 2.746 51 N HA 0.233 4.972 4.740 -0.001 0.000 0.250 51 N C -0.428 175.074 175.510 -0.012 0.000 1.146 51 N CA 0.376 53.421 53.050 -0.007 0.000 0.828 51 N CB 0.807 39.294 38.487 -0.000 0.000 1.158 51 N HN 1.041 nan 8.380 nan 0.000 0.519 52 G N 1.312 110.094 108.800 -0.029 0.000 2.151 52 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.156 52 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.156 52 G C -0.262 174.579 174.900 -0.098 0.000 1.017 52 G CA -0.086 44.980 45.100 -0.057 0.000 0.686 52 G HN 0.571 nan 8.290 nan 0.000 0.503 53 C N -0.187 119.054 119.300 -0.098 0.000 3.080 53 C HA 0.846 5.305 4.460 -0.001 0.000 0.307 53 C C 0.126 175.048 174.990 -0.114 0.000 1.311 53 C CA -0.729 58.231 59.018 -0.096 0.000 1.533 53 C CB 1.601 29.308 27.740 -0.055 0.000 1.970 53 C HN 0.867 nan 8.230 nan 0.000 0.467 54 N N -1.008 117.626 118.700 -0.110 0.000 2.417 54 N HA 0.373 5.113 4.740 -0.001 0.000 0.300 54 N C 0.328 175.757 175.510 -0.136 0.000 1.102 54 N CA -0.472 52.504 53.050 -0.123 0.000 0.886 54 N CB 0.487 38.907 38.487 -0.112 0.000 1.203 54 N HN 0.541 nan 8.380 nan 0.000 0.496 55 T N -0.306 114.116 114.554 -0.221 0.000 2.848 55 T HA -0.215 4.135 4.350 -0.001 0.000 0.269 55 T C 1.494 176.029 174.700 -0.275 0.000 1.081 55 T CA 1.554 63.433 62.100 -0.368 0.000 1.125 55 T CB -0.261 68.145 68.868 -0.770 0.000 0.848 55 T HN 0.494 nan 8.240 nan 0.000 0.503 56 R N 0.356 120.780 120.500 -0.127 0.000 2.090 56 R HA 0.224 4.563 4.340 -0.001 0.000 0.219 56 R C 2.332 178.655 176.300 0.039 0.000 1.100 56 R CA 1.395 57.514 56.100 0.032 0.000 0.991 56 R CB -1.063 29.276 30.300 0.064 0.000 0.893 56 R HN 0.409 nan 8.270 nan 0.000 0.443 57 F N -0.448 119.502 119.950 -0.000 0.000 2.333 57 F HA 0.022 4.548 4.527 -0.001 0.000 0.300 57 F C 2.092 177.918 175.800 0.042 0.000 1.083 57 F CA 1.626 59.634 58.000 0.013 0.000 1.395 57 F CB -0.713 38.277 39.000 -0.016 0.000 1.056 57 F HN 0.006 nan 8.300 nan 0.000 0.529 58 V N -0.591 119.342 119.914 0.033 0.000 2.992 58 V HA 0.082 4.201 4.120 -0.001 0.000 0.250 58 V C 2.843 178.991 176.094 0.091 0.000 1.090 58 V CA 1.126 63.472 62.300 0.076 0.000 1.101 58 V CB -0.454 31.385 31.823 0.027 0.000 0.743 58 V HN 0.634 nan 8.190 nan 0.000 0.468 59 A N -0.167 122.704 122.820 0.085 0.000 2.014 59 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 59 A C 1.919 179.587 177.584 0.139 0.000 1.163 59 A CA 1.646 53.767 52.037 0.140 0.000 0.652 59 A CB -0.331 18.825 19.000 0.261 0.000 0.808 59 A HN 0.511 nan 8.150 nan 0.000 0.449 60 D N 0.074 120.551 120.400 0.129 0.000 2.137 60 D HA 0.039 4.678 4.640 -0.001 0.000 0.202 60 D C 2.273 178.664 176.300 0.151 0.000 0.970 60 D CA 1.269 55.343 54.000 0.123 0.000 0.837 60 D CB -0.311 40.546 40.800 0.095 0.000 0.981 60 D HN 0.395 nan 8.370 nan 0.000 0.475 61 A N 1.250 124.180 122.820 0.184 0.000 1.902 61 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 61 A C 2.138 179.996 177.584 0.457 0.000 1.181 61 A CA 0.951 53.157 52.037 0.282 0.000 0.623 61 A CB -0.680 18.501 19.000 0.303 0.000 0.818 61 A HN 0.223 nan 8.150 nan 0.000 0.443 62 L N -0.618 120.786 121.223 0.302 0.000 2.275 62 L HA 0.047 4.386 4.340 -0.001 0.000 0.215 62 L C 2.461 179.445 176.870 0.189 0.000 1.119 62 L CA 1.655 56.550 54.840 0.092 0.000 0.790 62 L CB -0.629 41.310 42.059 -0.200 0.000 0.919 62 L HN 0.345 nan 8.230 nan 0.000 0.443 63 A N 0.389 123.314 122.820 0.174 0.000 1.855 63 A HA -0.171 4.149 4.320 -0.001 0.000 0.213 63 A C 2.150 179.815 177.584 0.136 0.000 1.195 63 A CA 1.557 53.675 52.037 0.135 0.000 0.610 63 A CB -0.458 18.612 19.000 0.117 0.000 0.837 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 K N -0.740 119.754 120.400 0.157 0.000 2.057 64 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 64 K C 1.616 178.312 176.600 0.160 0.000 1.049 64 K CA 1.733 58.095 56.287 0.125 0.000 0.931 64 K CB -0.954 31.616 32.500 0.117 0.000 0.714 64 K HN 0.310 nan 8.250 nan 0.000 0.440 65 F N 1.917 121.943 119.950 0.127 0.000 2.069 65 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 65 F C 1.547 177.395 175.800 0.080 0.000 1.113 65 F CA 1.499 59.587 58.000 0.147 0.000 1.214 65 F CB -0.165 39.052 39.000 0.362 0.000 0.978 65 F HN -0.051 nan 8.300 nan 0.000 0.474 66 L N 0.563 121.827 121.223 0.068 0.000 2.610 66 L HA 0.092 4.431 4.340 -0.001 0.000 0.232 66 L C 1.385 178.207 176.870 -0.080 0.000 1.149 66 L CA 0.648 55.442 54.840 -0.076 0.000 0.872 66 L CB -1.601 40.483 42.059 0.042 0.000 0.992 66 L HN 0.248 nan 8.230 nan 0.000 0.447 67 K N 1.224 121.593 120.400 -0.051 0.000 3.148 67 K HA -0.202 4.117 4.320 -0.001 0.000 0.267 67 K C -0.081 176.490 176.600 -0.048 0.000 0.996 67 K CA 1.735 57.990 56.287 -0.053 0.000 0.737 67 K CB -3.041 29.408 32.500 -0.085 0.000 1.308 67 K HN 0.734 nan 8.250 nan 0.000 0.470 68 I N -4.692 115.869 120.570 -0.017 0.000 3.436 68 I HA 0.677 4.846 4.170 -0.001 0.000 0.300 68 I C 0.443 176.560 176.117 -0.001 0.000 1.131 68 I CA -1.518 59.778 61.300 -0.007 0.000 1.001 68 I CB 1.643 39.661 38.000 0.030 0.000 1.305 68 I HN 0.244 nan 8.210 nan 0.000 0.494 69 H N 1.635 120.712 119.070 0.011 0.000 2.848 69 H HA 0.239 4.794 4.556 -0.001 0.000 0.317 69 H C 0.860 176.205 175.328 0.028 0.000 1.046 69 H CA 0.648 56.705 56.048 0.015 0.000 1.470 69 H CB 1.938 31.703 29.762 0.006 0.000 1.483 69 H HN 0.806 nan 8.280 nan 0.000 0.548 70 A N 4.953 127.893 122.820 0.200 0.000 2.194 70 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 70 A C 2.106 179.766 177.584 0.126 0.000 1.162 70 A CA 1.477 53.602 52.037 0.145 0.000 0.674 70 A CB -0.260 18.816 19.000 0.126 0.000 0.789 70 A HN 0.806 nan 8.150 nan 0.000 0.470 71 R N -1.252 119.319 120.500 0.119 0.000 2.280 71 R HA 0.169 4.508 4.340 -0.001 0.000 0.195 71 R C 0.628 176.941 176.300 0.022 0.000 0.935 71 R CA 0.543 56.663 56.100 0.033 0.000 1.033 71 R CB -0.014 30.254 30.300 -0.053 0.000 0.964 71 R HN 0.254 nan 8.270 nan 0.000 0.489 72 E N 1.370 121.610 120.200 0.067 0.000 2.476 72 E HA 0.082 4.432 4.350 -0.001 0.000 0.191 72 E C -0.376 176.268 176.600 0.074 0.000 1.064 72 E CA 0.161 56.596 56.400 0.059 0.000 0.866 72 E CB 0.911 30.651 29.700 0.067 0.000 0.952 72 E HN 0.060 nan 8.360 nan 0.000 0.492 73 V N 2.559 122.519 119.914 0.076 0.000 2.277 73 V HA 0.102 4.222 4.120 -0.001 0.000 0.269 73 V C 0.526 176.655 176.094 0.058 0.000 1.036 73 V CA -0.465 61.896 62.300 0.101 0.000 0.821 73 V CB 0.747 32.651 31.823 0.136 0.000 1.052 73 V HN 0.087 nan 8.190 nan 0.000 0.462 74 S N 4.780 120.489 115.700 0.014 0.000 2.713 74 S HA 0.940 5.410 4.470 -0.001 0.000 0.277 74 S C -0.589 173.990 174.600 -0.035 0.000 1.168 74 S CA -0.530 57.557 58.200 -0.188 0.000 0.994 74 S CB 1.770 64.899 63.200 -0.119 0.000 1.054 74 S HN 0.776 nan 8.310 nan 0.000 0.555 75 F N -4.445 115.543 119.950 0.063 0.000 2.769 75 F HA 0.762 5.288 4.527 -0.001 0.000 0.313 75 F C 0.393 176.224 175.800 0.052 0.000 1.146 75 F CA -0.983 57.057 58.000 0.066 0.000 0.934 75 F CB 0.654 39.688 39.000 0.057 0.000 1.283 75 F HN 0.671 nan 8.300 nan 0.000 0.443 76 A N 0.652 123.672 122.820 0.333 0.000 2.014 76 A HA 0.618 4.938 4.320 -0.001 0.000 0.218 76 A C 0.951 178.675 177.584 0.233 0.000 1.163 76 A CA 1.219 53.381 52.037 0.208 0.000 0.652 76 A CB -0.911 18.165 19.000 0.127 0.000 0.808 76 A HN 1.950 nan 8.150 nan 0.000 0.449 77 G N -1.878 107.112 108.800 0.317 0.000 2.523 77 G HA2 0.484 4.443 3.960 -0.001 0.000 0.291 77 G HA3 0.484 4.443 3.960 -0.001 0.000 0.291 77 G C -1.556 173.341 174.900 -0.004 0.000 1.450 77 G CA -0.757 44.461 45.100 0.195 0.000 0.790 77 G HN 0.107 nan 8.290 nan 0.000 0.496 78 Q N 0.662 120.432 119.800 -0.049 0.000 2.430 78 Q HA 0.368 4.707 4.340 -0.001 0.000 0.245 78 Q C -0.491 175.443 176.000 -0.110 0.000 1.021 78 Q CA -0.620 55.063 55.803 -0.200 0.000 0.867 78 Q CB 1.457 30.143 28.738 -0.087 0.000 1.210 78 Q HN 0.209 nan 8.270 nan 0.000 0.487 79 K N 1.960 122.277 120.400 -0.138 0.000 2.326 79 K HA 0.083 4.403 4.320 -0.001 0.000 0.275 79 K C -0.461 176.110 176.600 -0.049 0.000 1.018 79 K CA -0.178 56.068 56.287 -0.069 0.000 0.962 79 K CB 0.385 32.836 32.500 -0.082 0.000 0.953 79 K HN 0.404 nan 8.250 nan 0.000 0.475 80 D N 1.956 122.362 120.400 0.010 0.000 2.478 80 D HA -0.017 4.623 4.640 -0.001 0.000 0.234 80 D C 1.182 177.442 176.300 -0.067 0.000 1.154 80 D CA 0.464 54.450 54.000 -0.023 0.000 0.874 80 D CB 0.611 41.386 40.800 -0.042 0.000 1.198 80 D HN 0.542 nan 8.370 nan 0.000 0.455 81 K N 1.602 121.917 120.400 -0.141 0.000 2.166 81 K HA -0.053 4.267 4.320 -0.001 0.000 0.201 81 K C 1.129 177.578 176.600 -0.251 0.000 1.052 81 K CA 0.827 56.975 56.287 -0.231 0.000 0.969 81 K CB -0.577 31.711 32.500 -0.353 0.000 0.761 81 K HN 0.542 nan 8.250 nan 0.000 0.459 82 H N 0.845 119.880 119.070 -0.057 0.000 2.983 82 H HA 0.595 5.151 4.556 -0.001 0.000 0.222 82 H C -0.018 175.287 175.328 -0.039 0.000 1.828 82 H CA 0.485 56.501 56.048 -0.053 0.000 1.309 82 H CB -0.887 28.828 29.762 -0.079 0.000 1.644 82 H HN 0.616 nan 8.280 nan 0.000 0.561 83 A N -0.028 122.838 122.820 0.076 0.000 2.544 83 A HA 0.377 4.697 4.320 -0.001 0.000 0.291 83 A C -1.163 176.480 177.584 0.098 0.000 1.055 83 A CA -0.667 51.459 52.037 0.149 0.000 0.651 83 A CB 0.803 19.979 19.000 0.293 0.000 1.296 83 A HN 0.087 nan 8.150 nan 0.000 0.431 84 V N 2.306 122.284 119.914 0.106 0.000 2.334 84 V HA 0.574 4.693 4.120 -0.001 0.000 0.267 84 V C 0.444 176.548 176.094 0.016 0.000 1.040 84 V CA 0.494 62.818 62.300 0.040 0.000 0.866 84 V CB 0.476 32.316 31.823 0.028 0.000 1.019 84 V HN 1.174 nan 8.190 nan 0.000 0.468 85 T N 1.326 115.870 114.554 -0.016 0.000 2.887 85 T HA 0.676 5.025 4.350 -0.001 0.000 0.288 85 T C -0.771 173.872 174.700 -0.095 0.000 1.021 85 T CA -0.766 61.300 62.100 -0.056 0.000 1.000 85 T CB 2.393 71.234 68.868 -0.045 0.000 1.034 85 T HN 0.636 nan 8.240 nan 0.000 0.467 86 E N 2.006 122.129 120.200 -0.128 0.000 2.165 86 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 86 E C -0.813 175.685 176.600 -0.171 0.000 0.889 86 E CA -0.616 55.687 56.400 -0.161 0.000 0.756 86 E CB 1.125 30.725 29.700 -0.166 0.000 1.131 86 E HN 0.839 nan 8.360 nan 0.000 0.411 87 Q N 2.757 122.439 119.800 -0.197 0.000 2.590 87 Q HA 0.382 4.722 4.340 -0.001 0.000 0.295 87 Q C -1.481 174.412 176.000 -0.179 0.000 0.973 87 Q CA -1.058 54.669 55.803 -0.126 0.000 0.768 87 Q CB 1.083 29.780 28.738 -0.068 0.000 1.479 87 Q HN 0.411 nan 8.270 nan 0.000 0.419 88 W N 0.620 121.886 121.300 -0.057 0.000 2.512 88 W HA 0.626 5.286 4.660 -0.001 0.000 0.335 88 W C -0.884 175.650 176.519 0.024 0.000 1.088 88 W CA -0.431 56.893 57.345 -0.035 0.000 1.236 88 W CB 1.267 30.686 29.460 -0.067 0.000 1.307 88 W HN 0.468 nan 8.180 nan 0.000 0.567 89 L N 2.194 123.585 121.223 0.279 0.000 2.279 89 L HA 0.692 5.032 4.340 -0.001 0.000 0.262 89 L C -0.897 176.114 176.870 0.235 0.000 1.019 89 L CA -1.034 53.947 54.840 0.234 0.000 0.823 89 L CB 2.034 44.167 42.059 0.123 0.000 1.358 89 L HN 0.501 nan 8.230 nan 0.000 0.432 90 C N 1.192 120.613 119.300 0.202 0.000 2.716 90 C HA 0.874 5.333 4.460 -0.001 0.000 0.366 90 C C -0.820 174.280 174.990 0.184 0.000 1.073 90 C CA -0.536 58.602 59.018 0.200 0.000 1.260 90 C CB 0.303 28.162 27.740 0.197 0.000 1.755 90 C HN 0.905 nan 8.230 nan 0.000 0.475 91 A N 5.023 127.944 122.820 0.169 0.000 2.331 91 A HA 0.817 5.136 4.320 -0.001 0.000 0.320 91 A C -0.474 177.157 177.584 0.078 0.000 1.138 91 A CA -0.566 51.542 52.037 0.119 0.000 0.790 91 A CB 0.764 19.809 19.000 0.074 0.000 1.206 91 A HN 0.910 nan 8.150 nan 0.000 0.470 92 R N 2.411 122.908 120.500 -0.005 0.000 2.248 92 R HA 0.481 4.821 4.340 -0.001 0.000 0.337 92 R C -1.366 174.851 176.300 -0.138 0.000 1.085 92 R CA 0.094 56.041 56.100 -0.256 0.000 0.934 92 R CB 0.158 30.285 30.300 -0.289 0.000 1.034 92 R HN 0.458 nan 8.270 nan 0.000 0.465 93 V N 7.355 127.193 119.914 -0.128 0.000 2.604 93 V HA 0.378 4.498 4.120 -0.001 0.000 0.305 93 V C -1.973 174.079 176.094 -0.069 0.000 1.043 93 V CA -2.280 59.979 62.300 -0.067 0.000 0.888 93 V CB 1.946 33.752 31.823 -0.029 0.000 0.995 93 V HN 0.802 nan 8.190 nan 0.000 0.429 94 P HA 0.029 nan 4.420 nan 0.000 0.271 94 P C 1.096 178.379 177.300 -0.029 0.000 1.228 94 P CA 0.289 63.364 63.100 -0.041 0.000 0.797 94 P CB 0.475 32.156 31.700 -0.032 0.000 0.914 95 G N 0.374 109.161 108.800 -0.021 0.000 2.615 95 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.213 95 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.213 95 G C 0.026 174.923 174.900 -0.005 0.000 1.135 95 G CA 0.133 45.227 45.100 -0.009 0.000 0.772 95 G HN 0.571 nan 8.290 nan 0.000 0.542 96 K N 1.401 121.795 120.400 -0.011 0.000 2.447 96 K HA 0.203 4.522 4.320 -0.001 0.000 0.281 96 K C -0.098 176.500 176.600 -0.003 0.000 1.031 96 K CA -0.212 56.069 56.287 -0.010 0.000 1.019 96 K CB 0.479 32.967 32.500 -0.020 0.000 0.918 96 K HN 0.299 nan 8.250 nan 0.000 0.476 97 E N 3.513 123.715 120.200 0.003 0.000 3.197 97 E HA -0.235 4.115 4.350 -0.001 0.000 0.251 97 E C 0.057 176.663 176.600 0.011 0.000 0.912 97 E CA 0.322 56.730 56.400 0.014 0.000 0.960 97 E CB 0.014 29.723 29.700 0.014 0.000 0.897 97 E HN 0.624 nan 8.360 nan 0.000 0.550 98 M N 5.865 125.479 119.600 0.024 0.000 2.256 98 M HA -0.049 4.430 4.480 -0.001 0.000 0.392 98 M C -1.768 174.526 176.300 -0.010 0.000 1.406 98 M CA -0.622 54.687 55.300 0.015 0.000 0.861 98 M CB 0.428 33.059 32.600 0.052 0.000 1.977 98 M HN 0.321 nan 8.290 nan 0.000 0.492 99 P HA 0.041 nan 4.420 nan 0.000 0.272 99 P C -1.261 176.018 177.300 -0.035 0.000 1.254 99 P CA -0.063 63.015 63.100 -0.038 0.000 0.795 99 P CB 0.270 31.939 31.700 -0.051 0.000 1.022 100 D N -0.171 120.253 120.400 0.041 0.000 2.522 100 D HA 0.134 4.773 4.640 -0.001 0.000 0.218 100 D C 1.103 177.500 176.300 0.162 0.000 1.149 100 D CA -0.140 53.906 54.000 0.077 0.000 0.981 100 D CB -0.843 40.028 40.800 0.118 0.000 1.041 100 D HN 0.161 nan 8.370 nan 0.000 0.518 101 L N 1.558 122.705 121.223 -0.128 0.000 2.353 101 L HA -0.123 4.216 4.340 -0.001 0.000 0.220 101 L C 2.141 179.013 176.870 0.004 0.000 1.133 101 L CA 0.593 55.341 54.840 -0.154 0.000 0.798 101 L CB -0.149 41.541 42.059 -0.615 0.000 0.922 101 L HN 0.305 nan 8.230 nan 0.000 0.445 102 S N -0.158 115.614 115.700 0.121 0.000 2.419 102 S HA -0.142 4.327 4.470 -0.001 0.000 0.233 102 S C 2.165 176.820 174.600 0.092 0.000 1.016 102 S CA 1.081 59.376 58.200 0.159 0.000 0.974 102 S CB -0.165 63.142 63.200 0.177 0.000 0.786 102 S HN 0.545 nan 8.310 nan 0.000 0.492 103 A N 0.903 123.799 122.820 0.127 0.000 2.016 103 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 103 A C 0.815 178.365 177.584 -0.055 0.000 1.162 103 A CA 0.079 52.199 52.037 0.138 0.000 0.662 103 A CB -0.586 18.613 19.000 0.333 0.000 0.812 103 A HN 0.457 nan 8.150 nan 0.000 0.450 104 F N 1.523 121.105 119.950 -0.615 0.000 2.519 104 F HA 0.291 4.818 4.527 -0.001 0.000 0.381 104 F C 0.300 175.840 175.800 -0.433 0.000 1.076 104 F CA 0.192 57.541 58.000 -1.086 0.000 1.095 104 F CB -0.053 38.181 39.000 -1.276 0.000 1.046 104 F HN 0.231 nan 8.300 nan 0.000 0.559 105 Q N 5.114 124.450 119.800 -0.772 0.000 2.342 105 Q HA 0.765 5.104 4.340 -0.001 0.000 0.267 105 Q C -1.968 173.626 176.000 -0.676 0.000 1.038 105 Q CA -0.881 54.607 55.803 -0.525 0.000 0.832 105 Q CB 1.873 30.458 28.738 -0.256 0.000 1.323 105 Q HN 0.752 nan 8.270 nan 0.000 0.448 106 L N 1.406 122.364 121.223 -0.442 0.000 2.666 106 L HA 0.334 4.673 4.340 -0.001 0.000 0.259 106 L C -1.313 175.461 176.870 -0.160 0.000 0.919 106 L CA -0.320 54.324 54.840 -0.326 0.000 0.927 106 L CB 2.023 43.852 42.059 -0.383 0.000 1.423 106 L HN 0.767 nan 8.230 nan 0.000 0.426 107 E N 3.883 124.015 120.200 -0.114 0.000 2.465 107 E HA 0.374 4.723 4.350 -0.001 0.000 0.260 107 E C 1.074 177.643 176.600 -0.051 0.000 0.980 107 E CA 1.139 57.497 56.400 -0.070 0.000 0.927 107 E CB 0.362 30.029 29.700 -0.054 0.000 0.934 107 E HN 1.128 nan 8.360 nan 0.000 0.459 108 G N 2.802 111.579 108.800 -0.038 0.000 2.189 108 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.267 108 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.267 108 G C 0.101 174.988 174.900 -0.022 0.000 0.975 108 G CA 0.230 45.314 45.100 -0.027 0.000 0.644 108 G HN 0.715 nan 8.290 nan 0.000 0.537 109 C N -0.787 118.500 119.300 -0.021 0.000 2.630 109 C HA 0.940 5.400 4.460 -0.001 0.000 0.346 109 C C -0.335 174.660 174.990 0.009 0.000 1.245 109 C CA -0.068 58.956 59.018 0.010 0.000 1.804 109 C CB 2.062 29.844 27.740 0.071 0.000 2.279 109 C HN 0.932 nan 8.230 nan 0.000 0.498 110 Q N 1.904 121.720 119.800 0.028 0.000 2.476 110 Q HA 0.412 4.751 4.340 -0.001 0.000 0.236 110 Q C -1.554 174.451 176.000 0.007 0.000 0.844 110 Q CA -0.235 55.577 55.803 0.015 0.000 0.972 110 Q CB 1.096 29.824 28.738 -0.018 0.000 1.498 110 Q HN 0.662 nan 8.270 nan 0.000 0.454 111 V N 5.953 125.896 119.914 0.048 0.000 2.740 111 V HA 0.146 4.265 4.120 -0.001 0.000 0.303 111 V C 0.869 176.948 176.094 -0.025 0.000 1.054 111 V CA 0.504 62.813 62.300 0.017 0.000 1.106 111 V CB 0.752 32.631 31.823 0.092 0.000 0.957 111 V HN 0.927 nan 8.190 nan 0.000 0.486 112 L N 2.217 123.382 121.223 -0.097 0.000 2.766 112 L HA 0.483 4.823 4.340 -0.001 0.000 0.241 112 L C 0.662 177.429 176.870 -0.171 0.000 1.080 112 L CA 0.362 55.120 54.840 -0.136 0.000 0.909 112 L CB 0.588 42.530 42.059 -0.194 0.000 1.277 112 L HN 0.801 nan 8.230 nan 0.000 0.510 113 E N -0.132 119.951 120.200 -0.194 0.000 2.389 113 E HA 0.342 4.691 4.350 -0.001 0.000 0.281 113 E C -1.960 174.595 176.600 -0.076 0.000 1.072 113 E CA -0.634 55.627 56.400 -0.233 0.000 0.845 113 E CB 2.037 31.622 29.700 -0.192 0.000 1.239 113 E HN -0.002 nan 8.360 nan 0.000 0.434 114 Y N -0.312 120.029 120.300 0.068 0.000 2.565 114 Y HA 0.863 5.412 4.550 -0.001 0.000 0.330 114 Y C -1.484 174.506 175.900 0.152 0.000 1.150 114 Y CA -0.385 57.792 58.100 0.129 0.000 1.055 114 Y CB 0.951 39.451 38.460 0.066 0.000 1.337 114 Y HN 0.748 nan 8.280 nan 0.000 0.457 115 A N 2.212 125.270 122.820 0.396 0.000 2.601 115 A HA 0.766 5.085 4.320 -0.001 0.000 0.291 115 A C -1.419 176.315 177.584 0.251 0.000 1.075 115 A CA -1.302 50.906 52.037 0.285 0.000 0.671 115 A CB 1.466 20.583 19.000 0.195 0.000 1.277 115 A HN 0.664 nan 8.150 nan 0.000 0.417 116 R N 0.749 121.373 120.500 0.207 0.000 2.590 116 R HA 0.400 4.740 4.340 -0.001 0.000 0.274 116 R C -0.840 175.607 176.300 0.245 0.000 1.061 116 R CA 0.340 56.557 56.100 0.195 0.000 1.081 116 R CB 0.195 30.578 30.300 0.138 0.000 0.984 116 R HN 0.847 nan 8.270 nan 0.000 0.448 117 H N 0.269 119.409 119.070 0.117 0.000 2.930 117 H HA 0.247 4.802 4.556 -0.001 0.000 0.371 117 H C 0.231 175.615 175.328 0.093 0.000 1.169 117 H CA -0.536 55.560 56.048 0.079 0.000 1.157 117 H CB 1.374 31.180 29.762 0.073 0.000 1.789 117 H HN 0.374 nan 8.280 nan 0.000 0.547 118 K N 1.799 121.960 120.400 -0.399 0.000 1.984 118 K HA 0.079 4.398 4.320 -0.001 0.000 0.209 118 K C 0.248 176.697 176.600 -0.252 0.000 1.046 118 K CA 1.019 57.157 56.287 -0.249 0.000 0.934 118 K CB 0.204 32.521 32.500 -0.306 0.000 0.717 118 K HN 0.428 nan 8.250 nan 0.000 0.438 119 R N 1.153 121.312 120.500 -0.568 0.000 2.797 119 R HA 0.211 4.550 4.340 -0.001 0.000 0.251 119 R C -0.129 175.696 176.300 -0.792 0.000 1.107 119 R CA -0.804 54.906 56.100 -0.651 0.000 1.084 119 R CB 0.938 31.014 30.300 -0.375 0.000 1.205 119 R HN 0.074 nan 8.270 nan 0.000 0.515 120 K N 0.454 120.411 120.400 -0.738 0.000 2.273 120 K HA 0.248 4.568 4.320 -0.001 0.000 0.240 120 K C -0.515 176.041 176.600 -0.073 0.000 1.056 120 K CA -0.505 55.594 56.287 -0.313 0.000 0.910 120 K CB 0.397 32.833 32.500 -0.106 0.000 1.196 120 K HN 0.302 nan 8.250 nan 0.000 0.509 121 L N 1.861 123.088 121.223 0.008 0.000 2.255 121 L HA 0.298 4.637 4.340 -0.001 0.000 0.289 121 L C 0.414 177.283 176.870 -0.002 0.000 1.046 121 L CA -0.717 54.157 54.840 0.055 0.000 0.816 121 L CB 0.983 43.106 42.059 0.106 0.000 1.197 121 L HN 0.641 nan 8.230 nan 0.000 0.427 122 R N 3.481 123.988 120.500 0.012 0.000 2.401 122 R HA 0.178 4.518 4.340 -0.001 0.000 0.299 122 R C -0.365 175.939 176.300 0.007 0.000 1.064 122 R CA -0.761 55.331 56.100 -0.015 0.000 1.000 122 R CB 0.671 30.967 30.300 -0.006 0.000 0.973 122 R HN 0.438 nan 8.270 nan 0.000 0.438 123 L N 5.102 126.304 121.223 -0.035 0.000 2.525 123 L HA 0.129 4.468 4.340 -0.001 0.000 0.278 123 L C 1.247 178.135 176.870 0.030 0.000 1.218 123 L CA 2.160 57.001 54.840 0.002 0.000 0.878 123 L CB 0.864 42.895 42.059 -0.047 0.000 1.127 123 L HN 0.999 nan 8.230 nan 0.000 0.492 124 G N 3.029 111.864 108.800 0.058 0.000 2.205 124 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.261 124 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.261 124 G C 0.491 175.427 174.900 0.060 0.000 0.980 124 G CA 0.238 45.367 45.100 0.049 0.000 0.632 124 G HN 1.325 nan 8.290 nan 0.000 0.533 125 A N 0.597 123.464 122.820 0.079 0.000 3.004 125 A HA 0.734 5.054 4.320 -0.001 0.000 0.286 125 A C 0.412 178.084 177.584 0.147 0.000 1.632 125 A CA 0.636 52.745 52.037 0.119 0.000 1.339 125 A CB -0.735 18.343 19.000 0.131 0.000 1.136 125 A HN 1.801 nan 8.150 nan 0.000 0.577 126 L N -2.367 118.915 121.223 0.098 0.000 2.720 126 L HA 0.570 4.909 4.340 -0.001 0.000 0.261 126 L C 0.519 177.434 176.870 0.074 0.000 1.046 126 L CA -1.047 53.820 54.840 0.045 0.000 0.886 126 L CB 1.357 43.413 42.059 -0.004 0.000 1.493 126 L HN 0.204 nan 8.230 nan 0.000 0.407 127 K N -0.087 120.367 120.400 0.090 0.000 2.098 127 K HA 0.473 4.793 4.320 -0.001 0.000 0.203 127 K C 0.569 177.307 176.600 0.230 0.000 1.051 127 K CA 1.154 57.570 56.287 0.215 0.000 0.957 127 K CB 0.188 32.853 32.500 0.275 0.000 0.738 127 K HN 0.990 nan 8.250 nan 0.000 0.447 128 G N -0.700 108.139 108.800 0.066 0.000 2.336 128 G HA2 0.151 4.110 3.960 -0.001 0.000 0.286 128 G HA3 0.151 4.110 3.960 -0.001 0.000 0.286 128 G C -1.834 172.830 174.900 -0.393 0.000 1.269 128 G CA -0.844 44.029 45.100 -0.379 0.000 0.873 128 G HN 0.140 nan 8.290 nan 0.000 0.494 129 N N -0.433 117.826 118.700 -0.735 0.000 2.329 129 N HA 0.670 5.410 4.740 -0.001 0.000 0.282 129 N C -0.791 174.331 175.510 -0.647 0.000 1.198 129 N CA -0.016 52.671 53.050 -0.604 0.000 0.790 129 N CB 2.339 40.380 38.487 -0.743 0.000 1.579 129 N HN 0.987 nan 8.380 nan 0.000 0.475 130 A N 1.308 123.857 122.820 -0.450 0.000 2.288 130 A HA 0.778 5.097 4.320 -0.001 0.000 0.320 130 A C -1.236 176.050 177.584 -0.496 0.000 1.217 130 A CA -0.383 51.540 52.037 -0.191 0.000 0.840 130 A CB 0.036 19.049 19.000 0.022 0.000 1.179 130 A HN 0.485 nan 8.150 nan 0.000 0.504 131 F N 0.531 120.266 119.950 -0.359 0.000 2.522 131 F HA 0.654 5.181 4.527 -0.001 0.000 0.324 131 F C 0.509 175.951 175.800 -0.597 0.000 1.077 131 F CA -0.329 57.325 58.000 -0.578 0.000 0.944 131 F CB 2.818 41.294 39.000 -0.874 0.000 1.175 131 F HN 0.388 nan 8.300 nan 0.000 0.468 132 T N 4.326 118.690 114.554 -0.317 0.000 2.965 132 T HA 0.637 4.987 4.350 -0.001 0.000 0.306 132 T C -0.791 173.745 174.700 -0.274 0.000 0.991 132 T CA -0.526 61.422 62.100 -0.253 0.000 1.001 132 T CB 0.517 69.305 68.868 -0.133 0.000 0.984 132 T HN 0.332 nan 8.240 nan 0.000 0.446 133 L N 2.238 123.292 121.223 -0.283 0.000 2.341 133 L HA 0.875 5.215 4.340 -0.001 0.000 0.267 133 L C -0.686 176.067 176.870 -0.194 0.000 1.009 133 L CA -1.454 53.255 54.840 -0.218 0.000 0.819 133 L CB 2.076 44.008 42.059 -0.212 0.000 1.323 133 L HN 0.250 nan 8.230 nan 0.000 0.425 134 V N 3.127 122.946 119.914 -0.159 0.000 2.444 134 V HA 0.433 4.552 4.120 -0.001 0.000 0.294 134 V C -0.153 175.830 176.094 -0.184 0.000 1.022 134 V CA -0.379 61.745 62.300 -0.292 0.000 0.850 134 V CB 2.003 33.639 31.823 -0.311 0.000 0.992 134 V HN 0.484 nan 8.190 nan 0.000 0.426 135 L N 5.854 126.933 121.223 -0.239 0.000 2.282 135 L HA 0.638 4.977 4.340 -0.001 0.000 0.288 135 L C 0.191 176.988 176.870 -0.122 0.000 1.033 135 L CA -0.490 54.270 54.840 -0.132 0.000 0.807 135 L CB 1.431 43.409 42.059 -0.135 0.000 1.209 135 L HN 0.572 nan 8.230 nan 0.000 0.423 136 R N 1.642 122.118 120.500 -0.040 0.000 2.787 136 R HA 0.376 4.716 4.340 -0.001 0.000 0.271 136 R C -0.296 176.026 176.300 0.036 0.000 0.993 136 R CA -0.878 55.223 56.100 0.002 0.000 0.993 136 R CB 1.238 31.552 30.300 0.023 0.000 1.155 136 R HN 0.548 nan 8.270 nan 0.000 0.486 137 E N -0.263 119.974 120.200 0.061 0.000 2.360 137 E HA -0.178 4.172 4.350 -0.001 0.000 0.238 137 E C -0.813 175.829 176.600 0.072 0.000 1.186 137 E CA 0.128 56.568 56.400 0.066 0.000 0.719 137 E CB -1.061 28.668 29.700 0.049 0.000 1.236 137 E HN 0.191 nan 8.360 nan 0.000 0.386 138 V N 1.767 121.743 119.914 0.104 0.000 2.450 138 V HA -0.051 4.069 4.120 -0.001 0.000 0.281 138 V C 1.711 177.866 176.094 0.102 0.000 1.019 138 V CA 1.064 63.440 62.300 0.126 0.000 1.062 138 V CB 1.368 33.338 31.823 0.246 0.000 0.979 138 V HN 0.488 nan 8.190 nan 0.000 0.477 139 S N 3.318 119.057 115.700 0.065 0.000 2.436 139 S HA 0.003 4.473 4.470 -0.001 0.000 0.228 139 S C 0.957 175.570 174.600 0.021 0.000 1.014 139 S CA 0.536 58.759 58.200 0.038 0.000 0.950 139 S CB -0.063 63.153 63.200 0.025 0.000 0.784 139 S HN 0.693 nan 8.310 nan 0.000 0.504 140 N N 1.153 119.869 118.700 0.026 0.000 2.790 140 N HA 0.301 5.040 4.740 -0.001 0.000 0.256 140 N C 0.559 176.057 175.510 -0.019 0.000 1.409 140 N CA -0.389 52.657 53.050 -0.007 0.000 0.799 140 N CB 0.972 39.453 38.487 -0.009 0.000 1.170 140 N HN 0.432 nan 8.380 nan 0.000 0.507 141 R N 1.446 121.887 120.500 -0.098 0.000 2.096 141 R HA -0.151 4.188 4.340 -0.001 0.000 0.240 141 R C 0.328 176.466 176.300 -0.270 0.000 1.139 141 R CA 1.972 57.878 56.100 -0.322 0.000 0.952 141 R CB 0.138 30.044 30.300 -0.658 0.000 0.854 141 R HN 0.275 nan 8.270 nan 0.000 0.436 142 D N 0.189 120.470 120.400 -0.199 0.000 2.158 142 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 142 D C 1.480 177.740 176.300 -0.067 0.000 0.995 142 D CA 1.641 55.563 54.000 -0.129 0.000 0.846 142 D CB -0.462 40.281 40.800 -0.094 0.000 0.941 142 D HN 0.394 nan 8.370 nan 0.000 0.456 143 D N -0.229 120.143 120.400 -0.048 0.000 2.097 143 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 143 D C 2.040 178.327 176.300 -0.022 0.000 0.984 143 D CA 0.645 54.626 54.000 -0.032 0.000 0.826 143 D CB 0.038 40.821 40.800 -0.028 0.000 0.973 143 D HN -0.025 nan 8.370 nan 0.000 0.460 144 V N 0.365 120.296 119.914 0.028 0.000 2.295 144 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 144 V C 2.429 178.531 176.094 0.012 0.000 1.049 144 V CA 1.978 64.311 62.300 0.055 0.000 1.024 144 V CB -0.696 31.269 31.823 0.237 0.000 0.648 144 V HN 0.227 nan 8.190 nan 0.000 0.447 145 E N 0.594 120.857 120.200 0.106 0.000 2.038 145 E HA -0.299 4.050 4.350 -0.001 0.000 0.195 145 E C 2.194 178.784 176.600 -0.016 0.000 1.000 145 E CA 2.066 58.525 56.400 0.098 0.000 0.803 145 E CB -0.457 29.312 29.700 0.115 0.000 0.750 145 E HN 0.555 nan 8.360 nan 0.000 0.448 146 Q N 0.362 120.152 119.800 -0.017 0.000 2.135 146 Q HA -0.099 4.240 4.340 -0.001 0.000 0.204 146 Q C 2.146 178.085 176.000 -0.101 0.000 0.981 146 Q CA 1.968 57.753 55.803 -0.030 0.000 0.856 146 Q CB -0.132 28.591 28.738 -0.025 0.000 0.902 146 Q HN 0.258 nan 8.270 nan 0.000 0.425 147 R N -0.748 119.662 120.500 -0.150 0.000 2.092 147 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 147 R C 2.341 178.446 176.300 -0.325 0.000 1.119 147 R CA 1.287 57.236 56.100 -0.252 0.000 0.970 147 R CB -0.296 29.883 30.300 -0.203 0.000 0.864 147 R HN 0.280 nan 8.270 nan 0.000 0.440 148 L N 0.326 121.322 121.223 -0.378 0.000 2.046 148 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 148 L C 2.299 178.947 176.870 -0.370 0.000 1.077 148 L CA 1.303 55.782 54.840 -0.602 0.000 0.747 148 L CB -0.336 40.913 42.059 -1.350 0.000 0.896 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 I N -0.205 120.264 120.570 -0.167 0.000 2.179 149 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 149 I C 2.008 178.139 176.117 0.023 0.000 1.088 149 I CA 1.275 62.627 61.300 0.087 0.000 1.357 149 I CB -0.422 37.658 38.000 0.135 0.000 1.051 149 I HN 0.277 nan 8.210 nan 0.000 0.409 150 D N 0.796 121.153 120.400 -0.073 0.000 2.219 150 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 150 D C 2.202 178.468 176.300 -0.058 0.000 0.970 150 D CA 1.199 55.158 54.000 -0.068 0.000 0.851 150 D CB -0.096 40.608 40.800 -0.161 0.000 0.943 150 D HN 0.370 nan 8.370 nan 0.000 0.488 151 I N 0.231 120.702 120.570 -0.164 0.000 2.439 151 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 151 I C 2.135 178.292 176.117 0.067 0.000 1.139 151 I CA 0.313 61.584 61.300 -0.049 0.000 1.438 151 I CB 0.001 37.914 38.000 -0.144 0.000 1.085 151 I HN 0.045 nan 8.210 nan 0.000 0.427 152 C N 0.102 119.445 119.300 0.071 0.000 2.411 152 C HA -0.120 4.340 4.460 -0.001 0.000 0.279 152 C C 2.773 177.817 174.990 0.091 0.000 1.288 152 C CA 0.652 59.742 59.018 0.119 0.000 1.764 152 C CB -0.723 27.119 27.740 0.170 0.000 1.974 152 C HN 0.353 nan 8.230 nan 0.000 0.498 153 V N 0.417 120.383 119.914 0.087 0.000 2.436 153 V HA -0.047 4.072 4.120 -0.001 0.000 0.240 153 V C 2.252 178.401 176.094 0.092 0.000 1.040 153 V CA 1.503 63.840 62.300 0.062 0.000 1.052 153 V CB -0.401 31.462 31.823 0.067 0.000 0.707 153 V HN 0.455 nan 8.190 nan 0.000 0.469 154 K N 0.165 120.675 120.400 0.183 0.000 2.352 154 K HA 0.342 4.661 4.320 -0.001 0.000 0.194 154 K C 1.126 177.936 176.600 0.350 0.000 1.038 154 K CA 0.869 57.304 56.287 0.247 0.000 1.023 154 K CB 0.515 33.160 32.500 0.242 0.000 0.840 154 K HN 0.501 nan 8.250 nan 0.000 0.519 155 G N 1.577 110.588 108.800 0.352 0.000 2.642 155 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.231 155 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.231 155 G C -0.288 174.709 174.900 0.163 0.000 1.338 155 G CA -0.215 45.042 45.100 0.263 0.000 0.883 155 G HN 0.328 nan 8.290 nan 0.000 0.570 156 V N -4.262 115.642 119.914 -0.017 0.000 3.181 156 V HA 0.878 4.998 4.120 -0.001 0.000 0.308 156 V C -2.784 173.192 176.094 -0.196 0.000 1.214 156 V CA -2.112 60.161 62.300 -0.044 0.000 1.053 156 V CB 1.933 33.744 31.823 -0.020 0.000 1.069 156 V HN 0.796 nan 8.190 nan 0.000 0.441 157 P HA 0.222 nan 4.420 nan 0.000 0.268 157 P C -0.460 176.583 177.300 -0.429 0.000 1.204 157 P CA 0.299 63.083 63.100 -0.527 0.000 0.768 157 P CB 0.179 31.293 31.700 -0.976 0.000 0.842 158 N N 2.525 121.028 118.700 -0.328 0.000 2.843 158 N HA 0.018 4.757 4.740 -0.001 0.000 0.284 158 N C -0.618 174.899 175.510 0.012 0.000 1.274 158 N CA -0.089 52.880 53.050 -0.135 0.000 1.045 158 N CB -0.972 37.459 38.487 -0.093 0.000 1.370 158 N HN 0.235 nan 8.380 nan 0.000 0.525 159 Y N 0.012 120.342 120.300 0.050 0.000 2.578 159 Y HA 0.078 4.628 4.550 -0.001 0.000 0.339 159 Y C 0.598 176.486 175.900 -0.020 0.000 1.231 159 Y CA -0.052 58.113 58.100 0.108 0.000 1.461 159 Y CB 0.086 38.554 38.460 0.014 0.000 1.323 159 Y HN 0.045 nan 8.280 nan 0.000 0.590 160 F N 1.246 121.368 119.950 0.287 0.000 2.456 160 F HA 0.320 4.846 4.527 -0.001 0.000 0.358 160 F C 1.180 176.694 175.800 -0.476 0.000 1.095 160 F CA -0.225 57.630 58.000 -0.242 0.000 1.216 160 F CB 0.313 39.254 39.000 -0.099 0.000 1.125 160 F HN 0.572 nan 8.300 nan 0.000 0.549 161 G N 1.733 109.618 108.800 -1.525 0.000 2.614 161 G HA2 0.312 4.272 3.960 -0.001 0.000 0.239 161 G HA3 0.312 4.272 3.960 -0.001 0.000 0.239 161 G C 0.876 175.507 174.900 -0.449 0.000 1.240 161 G CA -0.099 44.535 45.100 -0.777 0.000 0.842 161 G HN 0.945 nan 8.290 nan 0.000 0.584 162 A N 0.741 123.258 122.820 -0.505 0.000 1.948 162 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 162 A C 2.312 179.794 177.584 -0.170 0.000 1.177 162 A CA 2.247 53.988 52.037 -0.495 0.000 0.636 162 A CB -0.531 18.003 19.000 -0.776 0.000 0.815 162 A HN 0.860 nan 8.150 nan 0.000 0.449 163 Q N -0.670 119.062 119.800 -0.113 0.000 2.439 163 Q HA -0.117 4.222 4.340 -0.001 0.000 0.211 163 Q C 1.656 177.636 176.000 -0.034 0.000 0.978 163 Q CA 1.698 57.498 55.803 -0.004 0.000 0.897 163 Q CB -0.381 28.418 28.738 0.101 0.000 0.956 163 Q HN 0.487 nan 8.270 nan 0.000 0.483 164 R N -0.124 120.220 120.500 -0.260 0.000 2.235 164 R HA 0.032 4.371 4.340 -0.001 0.000 0.213 164 R C 0.150 176.090 176.300 -0.600 0.000 1.059 164 R CA 0.887 56.716 56.100 -0.452 0.000 0.997 164 R CB -0.063 29.758 30.300 -0.799 0.000 0.884 164 R HN 0.398 nan 8.270 nan 0.000 0.462 165 F N -0.253 119.712 119.950 0.026 0.000 2.639 165 F HA 0.465 4.991 4.527 -0.001 0.000 0.300 165 F C 1.054 176.884 175.800 0.050 0.000 1.109 165 F CA 0.029 58.048 58.000 0.033 0.000 1.335 165 F CB 0.123 39.111 39.000 -0.022 0.000 1.014 165 F HN 0.144 nan 8.300 nan 0.000 0.537 166 G N 1.708 110.584 108.800 0.127 0.000 2.819 166 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.682 166 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.682 166 G C -0.066 174.872 174.900 0.063 0.000 1.481 166 G CA -0.589 44.565 45.100 0.090 0.000 0.904 166 G HN 0.609 nan 8.290 nan 0.000 0.563 167 I N -0.841 119.747 120.570 0.030 0.000 2.710 167 I HA 0.454 4.623 4.170 -0.001 0.000 0.286 167 I C 1.570 177.701 176.117 0.024 0.000 1.181 167 I CA 0.716 62.028 61.300 0.019 0.000 1.430 167 I CB 0.509 38.514 38.000 0.009 0.000 1.367 167 I HN 2.590 nan 8.210 nan 0.000 0.577 168 G N 3.528 112.336 108.800 0.013 0.000 2.205 168 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.269 168 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.269 168 G C 1.113 176.024 174.900 0.018 0.000 0.977 168 G CA 0.400 45.506 45.100 0.009 0.000 0.652 168 G HN 2.324 nan 8.290 nan 0.000 0.539 169 G N -1.151 107.676 108.800 0.045 0.000 2.143 169 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.249 169 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.249 169 G C 1.665 176.613 174.900 0.080 0.000 0.981 169 G CA 1.651 46.795 45.100 0.074 0.000 0.665 169 G HN 2.227 nan 8.290 nan 0.000 0.528 170 S N -0.131 115.614 115.700 0.076 0.000 2.402 170 S HA -0.213 4.257 4.470 -0.001 0.000 0.233 170 S C 1.742 176.427 174.600 0.143 0.000 1.030 170 S CA 1.886 60.137 58.200 0.084 0.000 1.003 170 S CB -0.536 62.718 63.200 0.090 0.000 0.813 170 S HN 0.745 nan 8.310 nan 0.000 0.477 171 N N 0.974 119.810 118.700 0.226 0.000 2.188 171 N HA 0.044 4.784 4.740 -0.001 0.000 0.184 171 N C 1.674 177.333 175.510 0.249 0.000 1.018 171 N CA 1.043 54.322 53.050 0.381 0.000 0.858 171 N CB -0.224 38.492 38.487 0.382 0.000 0.989 171 N HN 0.246 nan 8.380 nan 0.000 0.426 172 L N 1.561 122.900 121.223 0.194 0.000 2.095 172 L HA -0.080 4.260 4.340 -0.001 0.000 0.204 172 L C 2.378 179.228 176.870 -0.033 0.000 1.080 172 L CA 1.496 56.405 54.840 0.115 0.000 0.759 172 L CB -0.721 41.385 42.059 0.078 0.000 0.914 172 L HN 0.158 nan 8.230 nan 0.000 0.439 173 Q N -0.661 119.103 119.800 -0.059 0.000 2.096 173 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 173 Q C 2.007 177.845 176.000 -0.270 0.000 0.982 173 Q CA 1.933 57.663 55.803 -0.121 0.000 0.850 173 Q CB -0.522 28.166 28.738 -0.084 0.000 0.901 173 Q HN 0.576 nan 8.270 nan 0.000 0.422 174 G N 0.461 108.979 108.800 -0.471 0.000 2.446 174 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 174 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 174 G C 1.511 175.804 174.900 -1.011 0.000 1.168 174 G CA 1.086 45.460 45.100 -1.210 0.000 0.771 174 G HN 0.533 nan 8.290 nan 0.000 0.551 175 A N 0.497 123.017 122.820 -0.500 0.000 1.908 175 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 175 A C 2.364 179.918 177.584 -0.051 0.000 1.181 175 A CA 2.041 54.057 52.037 -0.034 0.000 0.627 175 A CB -0.475 18.591 19.000 0.110 0.000 0.818 175 A HN 0.485 nan 8.150 nan 0.000 0.445 176 Q N -0.756 118.984 119.800 -0.101 0.000 2.050 176 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 176 Q C 2.379 178.336 176.000 -0.073 0.000 0.980 176 Q CA 1.547 57.303 55.803 -0.079 0.000 0.840 176 Q CB -0.207 28.484 28.738 -0.078 0.000 0.898 176 Q HN 0.619 nan 8.270 nan 0.000 0.424 177 R N -0.330 120.104 120.500 -0.110 0.000 2.081 177 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 177 R C 1.982 178.300 176.300 0.030 0.000 1.131 177 R CA 1.388 57.446 56.100 -0.070 0.000 0.960 177 R CB -0.359 29.865 30.300 -0.127 0.000 0.856 177 R HN 0.365 nan 8.270 nan 0.000 0.436 178 W N 1.480 122.654 121.300 -0.209 0.000 2.374 178 W HA -0.049 4.611 4.660 -0.001 0.000 0.288 178 W C 1.870 178.369 176.519 -0.032 0.000 1.218 178 W CA 1.012 58.300 57.345 -0.095 0.000 1.245 178 W CB -0.390 29.037 29.460 -0.055 0.000 1.126 178 W HN 0.072 nan 8.180 nan 0.000 0.545 179 A N -0.135 122.644 122.820 -0.068 0.000 2.119 179 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 179 A C 1.786 179.315 177.584 -0.092 0.000 1.153 179 A CA 1.220 53.145 52.037 -0.186 0.000 0.692 179 A CB -0.500 18.410 19.000 -0.150 0.000 0.799 179 A HN 0.522 nan 8.150 nan 0.000 0.458 180 Q N 0.029 119.812 119.800 -0.029 0.000 2.365 180 Q HA 0.079 4.418 4.340 -0.001 0.000 0.203 180 Q C 0.385 176.395 176.000 0.015 0.000 0.929 180 Q CA 0.771 56.566 55.803 -0.013 0.000 0.948 180 Q CB 0.071 28.803 28.738 -0.009 0.000 1.043 180 Q HN 0.768 nan 8.270 nan 0.000 0.505 181 T N -3.861 110.720 114.554 0.043 0.000 2.696 181 T HA 0.364 4.714 4.350 -0.001 0.000 0.291 181 T C -0.286 174.472 174.700 0.096 0.000 1.095 181 T CA -0.811 61.339 62.100 0.083 0.000 1.026 181 T CB 1.298 70.247 68.868 0.134 0.000 1.390 181 T HN -0.121 nan 8.240 nan 0.000 0.513 182 N N -0.673 118.104 118.700 0.128 0.000 2.241 182 N HA 0.278 5.018 4.740 -0.001 0.000 0.238 182 N C -0.690 174.954 175.510 0.223 0.000 1.244 182 N CA -0.197 52.937 53.050 0.142 0.000 0.880 182 N CB 0.753 39.285 38.487 0.076 0.000 1.179 182 N HN 0.676 nan 8.380 nan 0.000 0.513 183 T N 3.586 118.293 114.554 0.256 0.000 2.784 183 T HA 0.117 4.467 4.350 -0.001 0.000 0.291 183 T C -2.418 172.448 174.700 0.277 0.000 0.942 183 T CA -0.690 61.535 62.100 0.208 0.000 1.161 183 T CB 0.663 69.620 68.868 0.149 0.000 0.885 183 T HN 0.164 nan 8.240 nan 0.000 0.534 184 P HA 0.075 nan 4.420 nan 0.000 0.267 184 P C -0.601 176.705 177.300 0.009 0.000 1.200 184 P CA -0.253 62.965 63.100 0.196 0.000 0.772 184 P CB 0.558 32.335 31.700 0.129 0.000 0.855 185 V N 5.634 125.461 119.914 -0.146 0.000 2.348 185 V HA 0.109 4.228 4.120 -0.001 0.000 0.270 185 V C 1.927 177.898 176.094 -0.205 0.000 1.037 185 V CA -0.377 61.702 62.300 -0.368 0.000 0.872 185 V CB 0.758 32.061 31.823 -0.867 0.000 1.002 185 V HN 0.537 nan 8.190 nan 0.000 0.464 186 R N 2.019 122.430 120.500 -0.149 0.000 2.062 186 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 186 R C 0.882 177.103 176.300 -0.130 0.000 1.136 186 R CA 0.641 56.680 56.100 -0.102 0.000 0.948 186 R CB -0.345 29.912 30.300 -0.072 0.000 0.845 186 R HN 0.700 nan 8.270 nan 0.000 0.430 187 D N 1.892 122.184 120.400 -0.180 0.000 2.389 187 D HA -0.063 4.577 4.640 -0.001 0.000 0.263 187 D C 1.060 177.230 176.300 -0.218 0.000 1.255 187 D CA 0.253 54.137 54.000 -0.193 0.000 0.914 187 D CB 0.618 41.270 40.800 -0.247 0.000 1.116 187 D HN 0.043 nan 8.370 nan 0.000 0.502 188 R N 3.637 124.053 120.500 -0.140 0.000 2.148 188 R HA -0.146 4.193 4.340 -0.001 0.000 0.227 188 R C 1.361 177.588 176.300 -0.120 0.000 1.103 188 R CA 0.785 56.815 56.100 -0.117 0.000 0.983 188 R CB 0.168 30.422 30.300 -0.078 0.000 0.874 188 R HN 0.365 nan 8.270 nan 0.000 0.451 189 N N 0.722 119.368 118.700 -0.091 0.000 2.062 189 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 189 N C 1.460 177.006 175.510 0.060 0.000 1.042 189 N CA 1.526 54.591 53.050 0.024 0.000 0.845 189 N CB 0.029 38.581 38.487 0.108 0.000 1.024 189 N HN 0.021 nan 8.380 nan 0.000 0.424 190 K N 0.441 120.706 120.400 -0.226 0.000 2.103 190 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 190 K C 2.043 178.159 176.600 -0.807 0.000 1.048 190 K CA 0.907 56.773 56.287 -0.701 0.000 0.930 190 K CB -0.078 31.708 32.500 -1.190 0.000 0.716 190 K HN 0.102 nan 8.250 nan 0.000 0.444 191 R N -0.108 120.088 120.500 -0.507 0.000 2.083 191 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 191 R C 2.327 178.631 176.300 0.007 0.000 1.137 191 R CA 2.089 58.056 56.100 -0.221 0.000 0.951 191 R CB -0.488 29.730 30.300 -0.137 0.000 0.851 191 R HN 0.158 nan 8.270 nan 0.000 0.434 192 S N -0.534 115.114 115.700 -0.087 0.000 2.355 192 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 192 S C 1.748 176.267 174.600 -0.135 0.000 1.031 192 S CA 1.204 59.323 58.200 -0.135 0.000 0.993 192 S CB -0.324 62.699 63.200 -0.295 0.000 0.859 192 S HN 0.402 nan 8.310 nan 0.000 0.453 193 F N 0.482 120.391 119.950 -0.069 0.000 2.171 193 F HA -0.031 4.496 4.527 -0.001 0.000 0.300 193 F C 2.068 177.987 175.800 0.198 0.000 1.090 193 F CA 1.000 59.004 58.000 0.006 0.000 1.293 193 F CB -0.540 38.423 39.000 -0.062 0.000 1.013 193 F HN 0.332 nan 8.300 nan 0.000 0.486 194 W N 0.093 121.548 121.300 0.259 0.000 2.407 194 W HA 0.008 4.668 4.660 -0.001 0.000 0.305 194 W C 2.302 178.945 176.519 0.206 0.000 1.196 194 W CA 0.468 57.959 57.345 0.243 0.000 1.311 194 W CB -1.460 28.185 29.460 0.308 0.000 1.135 194 W HN 0.023 nan 8.180 nan 0.000 0.514 195 L N 0.068 121.550 121.223 0.431 0.000 2.042 195 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 195 L C 2.716 179.654 176.870 0.113 0.000 1.076 195 L CA 1.814 56.801 54.840 0.245 0.000 0.749 195 L CB -1.203 40.975 42.059 0.197 0.000 0.893 195 L HN -0.053 nan 8.230 nan 0.000 0.432 196 S N -0.344 115.396 115.700 0.067 0.000 2.356 196 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 196 S C 2.124 176.678 174.600 -0.076 0.000 1.032 196 S CA 1.328 59.497 58.200 -0.052 0.000 1.005 196 S CB -0.115 63.030 63.200 -0.092 0.000 0.867 196 S HN 0.445 nan 8.310 nan 0.000 0.449 197 A N 1.286 124.146 122.820 0.067 0.000 1.933 197 A HA 0.194 4.514 4.320 -0.001 0.000 0.218 197 A C 2.440 180.153 177.584 0.215 0.000 1.175 197 A CA 1.886 54.016 52.037 0.156 0.000 0.628 197 A CB -1.357 17.834 19.000 0.319 0.000 0.814 197 A HN 0.742 nan 8.150 nan 0.000 0.444 198 A N 1.055 123.963 122.820 0.146 0.000 1.845 198 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 198 A C 2.230 179.837 177.584 0.039 0.000 1.195 198 A CA 1.976 54.066 52.037 0.089 0.000 0.616 198 A CB -0.634 18.405 19.000 0.066 0.000 0.832 198 A HN 0.706 nan 8.150 nan 0.000 0.443 199 R N -0.646 119.845 120.500 -0.015 0.000 2.120 199 R HA -0.029 4.310 4.340 -0.001 0.000 0.234 199 R C 1.996 178.255 176.300 -0.068 0.000 1.123 199 R CA 1.848 57.910 56.100 -0.063 0.000 0.975 199 R CB -0.726 29.516 30.300 -0.096 0.000 0.866 199 R HN 0.317 nan 8.270 nan 0.000 0.446 200 S N 0.950 116.538 115.700 -0.187 0.000 2.406 200 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 200 S C 2.123 176.886 174.600 0.273 0.000 1.020 200 S CA 0.906 58.886 58.200 -0.368 0.000 0.965 200 S CB -0.033 62.575 63.200 -0.988 0.000 0.798 200 S HN 0.579 nan 8.310 nan 0.000 0.488 201 A N 1.478 124.500 122.820 0.337 0.000 1.930 201 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 201 A C 2.057 179.701 177.584 0.101 0.000 1.175 201 A CA 0.962 53.107 52.037 0.180 0.000 0.627 201 A CB -0.619 18.377 19.000 -0.006 0.000 0.815 201 A HN 0.444 nan 8.150 nan 0.000 0.443 202 L N -1.912 119.358 121.223 0.078 0.000 2.056 202 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 202 L C 2.485 179.391 176.870 0.059 0.000 1.078 202 L CA 1.594 56.445 54.840 0.018 0.000 0.749 202 L CB -0.617 41.415 42.059 -0.045 0.000 0.901 202 L HN 0.529 nan 8.230 nan 0.000 0.433 203 F N 1.545 121.516 119.950 0.034 0.000 2.095 203 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 203 F C 2.287 178.190 175.800 0.172 0.000 1.104 203 F CA 1.744 59.806 58.000 0.103 0.000 1.232 203 F CB -0.333 38.833 39.000 0.276 0.000 0.987 203 F HN 0.073 nan 8.300 nan 0.000 0.475 204 N N 0.545 119.392 118.700 0.246 0.000 2.104 204 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 204 N C 1.874 177.372 175.510 -0.020 0.000 1.024 204 N CA 1.596 54.744 53.050 0.163 0.000 0.853 204 N CB -0.694 37.935 38.487 0.237 0.000 1.008 204 N HN 0.582 nan 8.380 nan 0.000 0.424 205 Q N 0.367 120.136 119.800 -0.052 0.000 2.084 205 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 205 Q C 1.957 177.904 176.000 -0.090 0.000 0.978 205 Q CA 1.137 56.890 55.803 -0.083 0.000 0.844 205 Q CB -0.081 28.608 28.738 -0.081 0.000 0.898 205 Q HN 0.364 nan 8.270 nan 0.000 0.426 206 I N -0.098 120.392 120.570 -0.133 0.000 2.163 206 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 206 I C 2.219 178.293 176.117 -0.072 0.000 1.085 206 I CA 0.949 62.164 61.300 -0.142 0.000 1.347 206 I CB -0.319 37.581 38.000 -0.167 0.000 1.044 206 I HN 0.133 nan 8.210 nan 0.000 0.408 207 V N 1.086 120.860 119.914 -0.233 0.000 2.343 207 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 207 V C 2.727 178.796 176.094 -0.041 0.000 1.051 207 V CA 1.982 64.145 62.300 -0.230 0.000 1.036 207 V CB -0.940 30.580 31.823 -0.504 0.000 0.654 207 V HN 0.506 nan 8.190 nan 0.000 0.451 208 A N -0.648 122.212 122.820 0.067 0.000 1.933 208 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 208 A C 2.215 179.824 177.584 0.041 0.000 1.175 208 A CA 1.638 53.720 52.037 0.075 0.000 0.628 208 A CB -0.346 18.642 19.000 -0.020 0.000 0.814 208 A HN 0.524 nan 8.150 nan 0.000 0.444 209 E N -0.473 119.768 120.200 0.068 0.000 2.046 209 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 209 E C 2.161 178.888 176.600 0.211 0.000 0.982 209 E CA 1.158 57.645 56.400 0.145 0.000 0.800 209 E CB -0.369 29.428 29.700 0.161 0.000 0.756 209 E HN 0.645 nan 8.360 nan 0.000 0.449 210 R N 0.797 121.467 120.500 0.284 0.000 2.105 210 R HA -0.071 4.268 4.340 -0.001 0.000 0.239 210 R C 2.313 178.569 176.300 -0.073 0.000 1.135 210 R CA 0.823 56.930 56.100 0.013 0.000 0.967 210 R CB -0.328 29.958 30.300 -0.022 0.000 0.861 210 R HN 0.099 nan 8.270 nan 0.000 0.442 211 L N 0.418 121.617 121.223 -0.041 0.000 2.633 211 L HA -0.085 4.255 4.340 -0.001 0.000 0.235 211 L C 1.582 178.430 176.870 -0.038 0.000 1.163 211 L CA 1.024 55.828 54.840 -0.061 0.000 0.859 211 L CB -0.081 41.944 42.059 -0.057 0.000 0.973 211 L HN 0.148 nan 8.230 nan 0.000 0.451 212 K N -0.625 119.763 120.400 -0.019 0.000 2.426 212 K HA 0.053 4.372 4.320 -0.001 0.000 0.193 212 K C 0.335 176.917 176.600 -0.030 0.000 1.028 212 K CA 0.077 56.357 56.287 -0.011 0.000 1.047 212 K CB 0.328 32.837 32.500 0.014 0.000 0.821 212 K HN 0.085 nan 8.250 nan 0.000 0.513 213 K N 0.459 120.822 120.400 -0.062 0.000 2.126 213 K HA 0.173 4.493 4.320 -0.001 0.000 0.257 213 K C 1.063 177.625 176.600 -0.064 0.000 1.007 213 K CA 0.029 56.269 56.287 -0.078 0.000 0.928 213 K CB 0.952 33.370 32.500 -0.136 0.000 1.013 213 K HN -0.093 nan 8.250 nan 0.000 0.473 214 A N 1.750 124.537 122.820 -0.054 0.000 1.883 214 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 214 A C 0.239 177.793 177.584 -0.049 0.000 1.186 214 A CA 1.554 53.565 52.037 -0.043 0.000 0.624 214 A CB -0.083 18.896 19.000 -0.035 0.000 0.822 214 A HN 0.672 nan 8.150 nan 0.000 0.444 215 D N -0.480 119.884 120.400 -0.060 0.000 2.454 215 D HA 0.391 5.030 4.640 -0.001 0.000 0.247 215 D C 0.779 177.029 176.300 -0.084 0.000 1.129 215 D CA -0.267 53.697 54.000 -0.060 0.000 0.877 215 D CB 1.737 42.508 40.800 -0.048 0.000 1.082 215 D HN 0.009 nan 8.370 nan 0.000 0.537 216 V N 2.140 122.002 119.914 -0.087 0.000 2.515 216 V HA -0.180 3.940 4.120 -0.001 0.000 0.250 216 V C 1.687 177.722 176.094 -0.099 0.000 1.058 216 V CA 1.125 63.359 62.300 -0.110 0.000 1.064 216 V CB -0.307 31.448 31.823 -0.112 0.000 0.675 216 V HN 0.365 nan 8.190 nan 0.000 0.461 217 N N 0.477 119.137 118.700 -0.066 0.000 2.322 217 N HA 0.025 4.764 4.740 -0.001 0.000 0.216 217 N C 0.584 176.073 175.510 -0.034 0.000 1.144 217 N CA 0.108 53.135 53.050 -0.039 0.000 0.830 217 N CB -0.113 38.372 38.487 -0.004 0.000 1.034 217 N HN 0.647 nan 8.380 nan 0.000 0.484 218 Q N 0.611 120.378 119.800 -0.055 0.000 2.294 218 Q HA 0.217 4.556 4.340 -0.001 0.000 0.257 218 Q C -0.733 175.236 176.000 -0.052 0.000 0.955 218 Q CA -0.433 55.343 55.803 -0.046 0.000 0.936 218 Q CB 0.892 29.596 28.738 -0.056 0.000 1.188 218 Q HN -0.083 nan 8.270 nan 0.000 0.420 219 V N 5.086 124.983 119.914 -0.028 0.000 2.614 219 V HA 0.244 4.364 4.120 -0.001 0.000 0.291 219 V C 0.336 176.417 176.094 -0.021 0.000 1.049 219 V CA -0.243 62.043 62.300 -0.023 0.000 1.038 219 V CB 0.967 32.790 31.823 -0.000 0.000 0.980 219 V HN 0.674 nan 8.190 nan 0.000 0.481 220 V N 1.085 120.985 119.914 -0.023 0.000 3.046 220 V HA 0.642 4.761 4.120 -0.001 0.000 0.316 220 V C -0.285 175.817 176.094 0.013 0.000 1.104 220 V CA -1.177 61.115 62.300 -0.013 0.000 1.006 220 V CB 1.884 33.685 31.823 -0.036 0.000 1.058 220 V HN 0.754 nan 8.190 nan 0.000 0.440 221 D N 1.387 121.801 120.400 0.023 0.000 2.533 221 D HA 0.419 5.059 4.640 -0.001 0.000 0.236 221 D C 1.277 177.607 176.300 0.050 0.000 1.137 221 D CA 2.263 56.288 54.000 0.041 0.000 0.867 221 D CB 0.602 41.424 40.800 0.038 0.000 1.170 221 D HN 1.655 nan 8.370 nan 0.000 0.474 222 G N 3.178 112.019 108.800 0.068 0.000 2.195 222 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 222 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 222 G C 0.239 175.183 174.900 0.073 0.000 0.984 222 G CA 0.098 45.246 45.100 0.079 0.000 0.633 222 G HN 0.652 nan 8.290 nan 0.000 0.525 223 D N 0.967 121.396 120.400 0.048 0.000 2.400 223 D HA 0.514 5.153 4.640 -0.001 0.000 0.238 223 D C 0.686 176.989 176.300 0.005 0.000 1.157 223 D CA 1.056 55.066 54.000 0.018 0.000 0.889 223 D CB 1.146 41.940 40.800 -0.010 0.000 1.199 223 D HN 0.751 nan 8.370 nan 0.000 0.436 224 A N 3.374 126.164 122.820 -0.051 0.000 2.341 224 A HA 0.441 4.761 4.320 -0.001 0.000 0.326 224 A C -0.207 177.307 177.584 -0.116 0.000 1.402 224 A CA -0.595 51.392 52.037 -0.083 0.000 0.957 224 A CB -0.051 18.704 19.000 -0.409 0.000 1.151 224 A HN 0.473 nan 8.150 nan 0.000 0.533 225 L N 2.443 123.551 121.223 -0.192 0.000 2.264 225 L HA 0.419 4.758 4.340 -0.001 0.000 0.289 225 L C 0.454 177.204 176.870 -0.200 0.000 1.044 225 L CA -0.288 54.387 54.840 -0.276 0.000 0.807 225 L CB 1.269 43.041 42.059 -0.478 0.000 1.192 225 L HN 0.812 nan 8.230 nan 0.000 0.425 226 Q N 3.086 122.877 119.800 -0.015 0.000 2.256 226 Q HA 0.369 4.708 4.340 -0.001 0.000 0.257 226 Q C -0.851 175.218 176.000 0.115 0.000 0.936 226 Q CA -0.925 54.952 55.803 0.123 0.000 0.903 226 Q CB 1.537 30.358 28.738 0.139 0.000 1.263 226 Q HN 0.463 nan 8.270 nan 0.000 0.440 227 L N 2.820 124.147 121.223 0.173 0.000 2.453 227 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 227 L C 0.283 177.239 176.870 0.142 0.000 1.182 227 L CA 0.431 55.373 54.840 0.171 0.000 0.858 227 L CB 0.102 42.269 42.059 0.179 0.000 1.120 227 L HN 0.835 nan 8.230 nan 0.000 0.474 228 A N 3.026 125.927 122.820 0.135 0.000 2.548 228 A HA 0.387 4.706 4.320 -0.001 0.000 0.247 228 A C 1.297 178.959 177.584 0.130 0.000 1.067 228 A CA 0.552 52.671 52.037 0.138 0.000 0.757 228 A CB -0.304 18.776 19.000 0.134 0.000 0.996 228 A HN 1.292 nan 8.150 nan 0.000 0.504 229 G N 2.212 111.098 108.800 0.143 0.000 2.153 229 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.252 229 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.252 229 G C 0.236 175.213 174.900 0.128 0.000 0.994 229 G CA 0.886 46.072 45.100 0.144 0.000 0.698 229 G HN 1.028 nan 8.290 nan 0.000 0.521 230 R N -2.051 118.525 120.500 0.126 0.000 2.817 230 R HA 0.581 4.920 4.340 -0.001 0.000 0.268 230 R C 1.385 177.767 176.300 0.135 0.000 1.027 230 R CA -0.514 55.658 56.100 0.120 0.000 0.928 230 R CB 0.845 31.213 30.300 0.113 0.000 1.228 230 R HN 0.211 nan 8.270 nan 0.000 0.469 231 G N -0.066 108.814 108.800 0.133 0.000 2.453 231 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 231 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 231 G C 0.522 175.562 174.900 0.233 0.000 1.147 231 G CA 0.162 45.364 45.100 0.170 0.000 0.802 231 G HN 0.441 nan 8.290 nan 0.000 0.535 232 S N 1.372 117.161 115.700 0.150 0.000 2.563 232 S HA 0.268 4.737 4.470 -0.001 0.000 0.294 232 S C -0.124 174.603 174.600 0.212 0.000 1.279 232 S CA -0.243 58.012 58.200 0.092 0.000 1.069 232 S CB -0.159 63.080 63.200 0.066 0.000 0.828 232 S HN 0.406 nan 8.310 nan 0.000 0.497 233 W N 4.810 126.183 121.300 0.122 0.000 3.062 233 W HA 0.695 5.355 4.660 -0.001 0.000 0.336 233 W C -1.811 174.812 176.519 0.173 0.000 1.224 233 W CA -1.620 55.768 57.345 0.071 0.000 1.159 233 W CB 0.490 29.949 29.460 -0.002 0.000 1.454 233 W HN 0.601 nan 8.180 nan 0.000 0.569 234 F N -0.812 119.368 119.950 0.384 0.000 2.662 234 F HA 0.725 5.251 4.527 -0.001 0.000 0.312 234 F C -1.420 174.601 175.800 0.368 0.000 1.113 234 F CA -1.761 56.377 58.000 0.230 0.000 0.951 234 F CB 0.561 39.600 39.000 0.065 0.000 1.344 234 F HN 0.096 nan 8.300 nan 0.000 0.462 235 V N 2.494 122.695 119.914 0.479 0.000 2.498 235 V HA 0.622 4.742 4.120 -0.001 0.000 0.279 235 V C 0.622 176.895 176.094 0.297 0.000 1.048 235 V CA -0.268 62.227 62.300 0.325 0.000 0.967 235 V CB 0.671 32.672 31.823 0.297 0.000 0.988 235 V HN 1.091 nan 8.190 nan 0.000 0.473 236 A N 4.353 127.275 122.820 0.170 0.000 2.322 236 A HA 0.733 5.052 4.320 -0.001 0.000 0.269 236 A C 0.461 178.125 177.584 0.134 0.000 1.094 236 A CA 0.034 52.167 52.037 0.161 0.000 0.807 236 A CB 0.513 19.562 19.000 0.082 0.000 1.047 236 A HN 1.025 nan 8.150 nan 0.000 0.487 237 T N -1.917 112.711 114.554 0.123 0.000 2.906 237 T HA 0.476 4.825 4.350 -0.001 0.000 0.295 237 T C 0.957 175.698 174.700 0.069 0.000 1.061 237 T CA 0.113 62.267 62.100 0.090 0.000 1.000 237 T CB 1.012 69.931 68.868 0.086 0.000 1.103 237 T HN 0.465 nan 8.240 nan 0.000 0.486 238 T N 1.344 115.929 114.554 0.052 0.000 2.653 238 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 238 T C 1.577 176.300 174.700 0.039 0.000 1.035 238 T CA 2.272 64.396 62.100 0.040 0.000 1.154 238 T CB -0.473 68.414 68.868 0.031 0.000 0.862 238 T HN 0.822 nan 8.240 nan 0.000 0.441 239 E N 0.333 120.557 120.200 0.040 0.000 2.268 239 E HA -0.078 4.271 4.350 -0.001 0.000 0.195 239 E C 2.136 178.761 176.600 0.042 0.000 0.995 239 E CA 0.700 57.122 56.400 0.035 0.000 0.836 239 E CB 0.070 29.789 29.700 0.031 0.000 0.763 239 E HN 0.395 nan 8.360 nan 0.000 0.491 240 E N -0.149 120.085 120.200 0.057 0.000 2.472 240 E HA 0.059 4.409 4.350 -0.001 0.000 0.196 240 E C 1.889 178.532 176.600 0.072 0.000 1.033 240 E CA -0.047 56.395 56.400 0.069 0.000 0.886 240 E CB 0.139 29.898 29.700 0.098 0.000 0.944 240 E HN 0.293 nan 8.360 nan 0.000 0.492 241 L N 0.973 122.232 121.223 0.060 0.000 1.991 241 L HA -0.316 4.023 4.340 -0.001 0.000 0.221 241 L C 2.489 179.386 176.870 0.045 0.000 1.079 241 L CA 1.872 56.742 54.840 0.051 0.000 0.778 241 L CB -0.788 41.292 42.059 0.035 0.000 0.893 241 L HN 0.123 nan 8.230 nan 0.000 0.437 242 A N -0.047 122.795 122.820 0.037 0.000 1.873 242 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 242 A C 2.163 179.770 177.584 0.039 0.000 1.193 242 A CA 2.304 54.360 52.037 0.032 0.000 0.629 242 A CB -0.660 18.355 19.000 0.026 0.000 0.826 242 A HN 0.503 nan 8.150 nan 0.000 0.447 243 E N 0.117 120.345 120.200 0.047 0.000 2.106 243 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 243 E C 1.803 178.447 176.600 0.073 0.000 0.984 243 E CA 1.339 57.771 56.400 0.054 0.000 0.806 243 E CB -0.441 29.291 29.700 0.054 0.000 0.750 243 E HN 0.603 nan 8.360 nan 0.000 0.458 244 L N 0.080 121.357 121.223 0.090 0.000 2.093 244 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 244 L C 2.620 179.533 176.870 0.073 0.000 1.085 244 L CA 1.202 56.109 54.840 0.111 0.000 0.755 244 L CB -0.427 41.709 42.059 0.128 0.000 0.904 244 L HN 0.229 nan 8.230 nan 0.000 0.435 245 Q N 0.311 120.142 119.800 0.052 0.000 2.124 245 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 245 Q C 2.306 178.328 176.000 0.037 0.000 0.977 245 Q CA 1.458 57.282 55.803 0.036 0.000 0.850 245 Q CB -0.197 28.555 28.738 0.025 0.000 0.901 245 Q HN 0.136 nan 8.270 nan 0.000 0.429 246 R N 0.141 120.665 120.500 0.040 0.000 2.075 246 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 246 R C 1.948 178.272 176.300 0.040 0.000 1.126 246 R CA 1.527 57.648 56.100 0.035 0.000 0.963 246 R CB -0.062 30.259 30.300 0.033 0.000 0.858 246 R HN 0.292 nan 8.270 nan 0.000 0.435 247 R N -0.401 120.134 120.500 0.057 0.000 2.115 247 R HA -0.012 4.328 4.340 -0.001 0.000 0.226 247 R C 2.306 178.644 176.300 0.064 0.000 1.100 247 R CA 1.012 57.152 56.100 0.067 0.000 0.980 247 R CB -0.134 30.226 30.300 0.100 0.000 0.875 247 R HN 0.035 nan 8.270 nan 0.000 0.445 248 V N 1.892 121.842 119.914 0.061 0.000 2.358 248 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 248 V C 1.583 177.713 176.094 0.059 0.000 1.047 248 V CA 1.707 64.045 62.300 0.064 0.000 1.035 248 V CB -0.473 31.379 31.823 0.048 0.000 0.658 248 V HN 0.317 nan 8.190 nan 0.000 0.452 249 N N 0.388 119.111 118.700 0.038 0.000 2.223 249 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 249 N C 1.320 176.827 175.510 -0.005 0.000 1.016 249 N CA 1.303 54.366 53.050 0.021 0.000 0.863 249 N CB -0.361 38.135 38.487 0.016 0.000 0.983 249 N HN 0.471 nan 8.380 nan 0.000 0.429 250 D N 0.566 120.966 120.400 0.001 0.000 2.340 250 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 250 D C 0.157 176.433 176.300 -0.041 0.000 1.039 250 D CA 0.162 54.151 54.000 -0.019 0.000 0.866 250 D CB 0.168 40.969 40.800 0.002 0.000 0.913 250 D HN 0.242 nan 8.370 nan 0.000 0.523 251 K N -0.242 120.140 120.400 -0.029 0.000 3.230 251 K HA -0.228 4.092 4.320 -0.001 0.000 0.285 251 K C 0.675 177.307 176.600 0.054 0.000 1.196 251 K CA 0.592 56.866 56.287 -0.021 0.000 0.838 251 K CB -1.392 30.948 32.500 -0.266 0.000 1.262 251 K HN 0.270 nan 8.250 nan 0.000 0.492 252 E N 0.172 120.411 120.200 0.064 0.000 2.190 252 E HA 0.085 4.434 4.350 -0.001 0.000 0.191 252 E C 0.372 177.040 176.600 0.113 0.000 0.978 252 E CA 0.566 57.016 56.400 0.083 0.000 0.839 252 E CB 0.267 30.013 29.700 0.078 0.000 0.787 252 E HN 0.268 nan 8.360 nan 0.000 0.473 253 L N 1.050 122.339 121.223 0.111 0.000 2.370 253 L HA 0.430 4.769 4.340 -0.001 0.000 0.266 253 L C -0.592 176.336 176.870 0.096 0.000 1.002 253 L CA -0.889 54.010 54.840 0.098 0.000 0.818 253 L CB 1.829 43.931 42.059 0.073 0.000 1.325 253 L HN -0.048 nan 8.230 nan 0.000 0.418 254 M N 3.202 122.845 119.600 0.072 0.000 2.294 254 M HA 0.486 4.965 4.480 -0.001 0.000 0.335 254 M C -0.366 175.935 176.300 0.001 0.000 1.079 254 M CA -0.533 54.801 55.300 0.057 0.000 0.982 254 M CB 2.006 34.637 32.600 0.052 0.000 1.651 254 M HN 0.411 nan 8.290 nan 0.000 0.437 255 I N 2.783 123.346 120.570 -0.011 0.000 2.529 255 I HA 0.159 4.328 4.170 -0.001 0.000 0.284 255 I C 0.884 176.981 176.117 -0.032 0.000 1.082 255 I CA 0.086 61.364 61.300 -0.036 0.000 1.406 255 I CB 1.149 39.125 38.000 -0.040 0.000 1.405 255 I HN 0.733 nan 8.210 nan 0.000 0.548 256 T N 2.917 117.445 114.554 -0.043 0.000 2.950 256 T HA 0.831 5.181 4.350 -0.001 0.000 0.288 256 T C -0.446 174.265 174.700 0.019 0.000 1.035 256 T CA -0.865 61.224 62.100 -0.017 0.000 1.028 256 T CB 2.028 70.836 68.868 -0.101 0.000 1.109 256 T HN 0.655 nan 8.240 nan 0.000 0.514 257 A N 0.657 123.551 122.820 0.123 0.000 2.380 257 A HA 0.891 5.210 4.320 -0.001 0.000 0.315 257 A C 0.263 177.949 177.584 0.169 0.000 1.101 257 A CA -0.811 51.293 52.037 0.111 0.000 0.771 257 A CB 0.942 19.903 19.000 -0.065 0.000 1.287 257 A HN 1.447 nan 8.150 nan 0.000 0.436 258 A N 0.724 123.571 122.820 0.044 0.000 2.386 258 A HA 0.602 4.921 4.320 -0.001 0.000 0.248 258 A C -0.373 177.171 177.584 -0.066 0.000 1.082 258 A CA -0.106 51.872 52.037 -0.099 0.000 0.789 258 A CB 0.000 18.822 19.000 -0.297 0.000 1.025 258 A HN 0.854 nan 8.150 nan 0.000 0.490 259 L N 2.927 124.041 121.223 -0.182 0.000 2.356 259 L HA 0.288 4.628 4.340 -0.001 0.000 0.264 259 L C -2.337 174.307 176.870 -0.376 0.000 1.029 259 L CA -1.861 52.889 54.840 -0.150 0.000 0.897 259 L CB 1.600 43.608 42.059 -0.085 0.000 1.256 259 L HN 0.453 nan 8.230 nan 0.000 0.444 260 P HA 0.138 nan 4.420 nan 0.000 0.264 260 P C 0.122 177.235 177.300 -0.311 0.000 1.179 260 P CA 0.193 62.816 63.100 -0.796 0.000 0.763 260 P CB 0.879 32.204 31.700 -0.625 0.000 0.806 261 G N 0.562 109.280 108.800 -0.138 0.000 2.340 261 G HA2 0.411 4.370 3.960 -0.001 0.000 0.299 261 G HA3 0.411 4.370 3.960 -0.001 0.000 0.299 261 G C -0.985 174.005 174.900 0.149 0.000 1.291 261 G CA -0.471 44.641 45.100 0.021 0.000 0.841 261 G HN 0.502 nan 8.290 nan 0.000 0.500 262 S N -0.603 115.161 115.700 0.107 0.000 2.572 262 S HA 0.632 5.102 4.470 -0.001 0.000 0.279 262 S C 0.988 175.674 174.600 0.145 0.000 1.341 262 S CA 1.071 59.341 58.200 0.117 0.000 1.043 262 S CB 0.904 64.148 63.200 0.074 0.000 0.887 262 S HN 2.730 nan 8.310 nan 0.000 0.516 263 G N 1.650 110.533 108.800 0.138 0.000 2.698 263 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.225 263 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.225 263 G C -0.950 174.066 174.900 0.192 0.000 1.345 263 G CA -0.582 44.602 45.100 0.140 0.000 0.871 263 G HN 0.915 nan 8.290 nan 0.000 0.540 264 E N -0.248 120.061 120.200 0.181 0.000 2.338 264 E HA 0.248 4.597 4.350 -0.001 0.000 0.272 264 E C 0.506 177.313 176.600 0.344 0.000 1.029 264 E CA -0.462 56.055 56.400 0.195 0.000 0.872 264 E CB 0.657 30.452 29.700 0.159 0.000 1.015 264 E HN 0.445 nan 8.360 nan 0.000 0.417 265 W N 1.814 123.133 121.300 0.032 0.000 2.465 265 W HA 0.010 4.669 4.660 -0.001 0.000 0.268 265 W C 1.585 178.067 176.519 -0.063 0.000 1.242 265 W CA 1.077 58.418 57.345 -0.007 0.000 1.248 265 W CB -0.415 29.032 29.460 -0.023 0.000 1.118 265 W HN 0.924 nan 8.180 nan 0.000 0.587 266 G N -1.184 107.742 108.800 0.210 0.000 2.561 266 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.203 266 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.203 266 G C 0.608 175.545 174.900 0.062 0.000 1.101 266 G CA 0.033 45.165 45.100 0.054 0.000 0.711 266 G HN 0.234 nan 8.290 nan 0.000 0.511 267 T N 0.519 115.098 114.554 0.042 0.000 2.813 267 T HA 0.640 4.990 4.350 -0.001 0.000 0.297 267 T C -0.126 174.633 174.700 0.098 0.000 1.036 267 T CA 0.224 62.367 62.100 0.072 0.000 1.044 267 T CB 1.939 70.862 68.868 0.092 0.000 0.993 267 T HN 0.520 nan 8.240 nan 0.000 0.535 268 Q N -0.002 119.853 119.800 0.092 0.000 2.495 268 Q HA 0.490 4.829 4.340 -0.001 0.000 0.287 268 Q C 0.560 176.596 176.000 0.060 0.000 1.078 268 Q CA -0.879 54.969 55.803 0.074 0.000 0.793 268 Q CB 2.507 31.300 28.738 0.091 0.000 1.459 268 Q HN 0.885 nan 8.270 nan 0.000 0.422 269 R N 0.341 120.866 120.500 0.041 0.000 3.707 269 R HA -0.350 3.989 4.340 -0.001 0.000 0.504 269 R C 1.331 177.657 176.300 0.044 0.000 0.241 269 R CA 1.868 57.989 56.100 0.035 0.000 1.576 269 R CB -1.044 29.280 30.300 0.040 0.000 0.924 269 R HN 0.833 nan 8.270 nan 0.000 0.597 270 E N 0.569 120.798 120.200 0.049 0.000 2.070 270 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 270 E C 2.064 178.725 176.600 0.102 0.000 1.004 270 E CA 1.668 58.104 56.400 0.061 0.000 0.805 270 E CB -0.116 29.609 29.700 0.042 0.000 0.744 270 E HN 0.530 nan 8.360 nan 0.000 0.451 271 A N 0.938 123.817 122.820 0.097 0.000 1.877 271 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 271 A C 2.141 179.840 177.584 0.192 0.000 1.186 271 A CA 1.424 53.550 52.037 0.147 0.000 0.620 271 A CB -0.695 18.364 19.000 0.099 0.000 0.822 271 A HN 0.379 nan 8.150 nan 0.000 0.443 272 L N -0.237 121.055 121.223 0.115 0.000 2.046 272 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 272 L C 2.631 179.519 176.870 0.029 0.000 1.077 272 L CA 2.180 57.064 54.840 0.074 0.000 0.747 272 L CB -0.806 41.262 42.059 0.014 0.000 0.896 272 L HN 0.340 nan 8.230 nan 0.000 0.432 273 A N -0.894 121.951 122.820 0.042 0.000 1.933 273 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 273 A C 2.242 179.853 177.584 0.045 0.000 1.175 273 A CA 1.768 53.815 52.037 0.017 0.000 0.628 273 A CB -1.140 17.881 19.000 0.035 0.000 0.814 273 A HN 0.576 nan 8.150 nan 0.000 0.444 274 F N 1.198 121.154 119.950 0.009 0.000 2.075 274 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 274 F C 2.139 177.967 175.800 0.048 0.000 1.113 274 F CA 2.154 60.165 58.000 0.017 0.000 1.218 274 F CB -0.512 38.494 39.000 0.010 0.000 0.984 274 F HN 0.364 nan 8.300 nan 0.000 0.472 275 E N -0.098 119.954 120.200 -0.248 0.000 2.118 275 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 275 E C 2.172 178.767 176.600 -0.008 0.000 0.992 275 E CA 1.615 57.893 56.400 -0.202 0.000 0.804 275 E CB -0.361 29.470 29.700 0.219 0.000 0.741 275 E HN 0.647 nan 8.360 nan 0.000 0.458 276 Q N 0.191 119.974 119.800 -0.028 0.000 2.119 276 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 276 Q C 2.216 178.167 176.000 -0.081 0.000 0.972 276 Q CA 1.212 56.964 55.803 -0.085 0.000 0.847 276 Q CB -0.111 28.477 28.738 -0.251 0.000 0.903 276 Q HN 0.223 nan 8.270 nan 0.000 0.433 277 A N 1.056 123.795 122.820 -0.135 0.000 1.969 277 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 277 A C 2.283 179.776 177.584 -0.152 0.000 1.169 277 A CA 1.323 53.289 52.037 -0.119 0.000 0.635 277 A CB -0.623 18.325 19.000 -0.086 0.000 0.810 277 A HN 0.376 nan 8.150 nan 0.000 0.445 278 A N -0.257 122.387 122.820 -0.294 0.000 2.019 278 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 278 A C 1.652 179.155 177.584 -0.135 0.000 1.164 278 A CA 1.931 53.798 52.037 -0.283 0.000 0.644 278 A CB -0.671 18.016 19.000 -0.522 0.000 0.805 278 A HN 1.228 nan 8.150 nan 0.000 0.449 279 V N -4.996 114.877 119.914 -0.068 0.000 2.991 279 V HA 0.670 4.789 4.120 -0.001 0.000 0.355 279 V C 1.413 177.517 176.094 0.017 0.000 1.384 279 V CA 0.133 62.426 62.300 -0.012 0.000 1.171 279 V CB -0.703 31.135 31.823 0.024 0.000 1.190 279 V HN 0.405 nan 8.190 nan 0.000 0.540 280 A N 1.251 124.063 122.820 -0.012 0.000 1.978 280 A HA 0.025 4.344 4.320 -0.001 0.000 0.220 280 A C 2.293 179.870 177.584 -0.012 0.000 1.170 280 A CA 2.343 54.372 52.037 -0.014 0.000 0.636 280 A CB -0.449 18.530 19.000 -0.034 0.000 0.810 280 A HN 1.225 nan 8.150 nan 0.000 0.448 281 A N -0.747 122.062 122.820 -0.018 0.000 2.119 281 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 281 A C 1.012 178.586 177.584 -0.017 0.000 1.152 281 A CA 0.641 52.666 52.037 -0.020 0.000 0.708 281 A CB -0.082 18.902 19.000 -0.027 0.000 0.805 281 A HN 0.332 nan 8.150 nan 0.000 0.460 282 E N 1.022 121.217 120.200 -0.008 0.000 2.452 282 E HA 0.040 4.390 4.350 -0.001 0.000 0.293 282 E C 1.341 177.944 176.600 0.006 0.000 1.535 282 E CA 0.633 57.029 56.400 -0.007 0.000 1.816 282 E CB -0.791 28.904 29.700 -0.007 0.000 1.494 282 E HN 0.715 nan 8.360 nan 0.000 0.464 283 T N -2.106 112.447 114.554 -0.002 0.000 2.746 283 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 283 T C 1.530 176.222 174.700 -0.013 0.000 1.039 283 T CA 1.037 63.137 62.100 -0.000 0.000 1.142 283 T CB 0.027 68.889 68.868 -0.011 0.000 0.866 283 T HN 0.250 nan 8.240 nan 0.000 0.444 284 E N 1.273 121.456 120.200 -0.028 0.000 2.051 284 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 284 E C 2.374 178.937 176.600 -0.062 0.000 0.991 284 E CA 1.149 57.520 56.400 -0.048 0.000 0.799 284 E CB -0.392 29.277 29.700 -0.051 0.000 0.748 284 E HN 0.439 nan 8.360 nan 0.000 0.449 285 L N 0.999 122.194 121.223 -0.047 0.000 2.083 285 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 285 L C 2.623 179.470 176.870 -0.037 0.000 1.083 285 L CA 1.308 56.119 54.840 -0.049 0.000 0.752 285 L CB -0.394 41.647 42.059 -0.030 0.000 0.899 285 L HN 0.199 nan 8.230 nan 0.000 0.433 286 Q N -0.517 119.284 119.800 0.000 0.000 2.119 286 Q HA -0.176 4.163 4.340 -0.001 0.000 0.201 286 Q C 2.414 178.425 176.000 0.018 0.000 0.972 286 Q CA 1.497 57.328 55.803 0.046 0.000 0.847 286 Q CB -0.202 28.611 28.738 0.126 0.000 0.903 286 Q HN 0.560 nan 8.270 nan 0.000 0.433 287 A N 0.861 123.671 122.820 -0.017 0.000 1.930 287 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 287 A C 2.037 179.565 177.584 -0.094 0.000 1.175 287 A CA 1.003 53.015 52.037 -0.042 0.000 0.627 287 A CB -0.527 18.442 19.000 -0.052 0.000 0.815 287 A HN 0.344 nan 8.150 nan 0.000 0.443 288 L N -0.144 120.989 121.223 -0.150 0.000 1.994 288 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 288 L C 2.285 179.035 176.870 -0.201 0.000 1.071 288 L CA 1.800 56.476 54.840 -0.274 0.000 0.745 288 L CB -0.511 41.344 42.059 -0.341 0.000 0.892 288 L HN 0.393 nan 8.230 nan 0.000 0.431 289 L N -1.615 119.544 121.223 -0.107 0.000 2.046 289 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 289 L C 2.420 179.277 176.870 -0.022 0.000 1.077 289 L CA 1.061 55.870 54.840 -0.051 0.000 0.747 289 L CB -0.684 41.358 42.059 -0.028 0.000 0.896 289 L HN 0.150 nan 8.230 nan 0.000 0.432 290 V N 0.523 120.433 119.914 -0.007 0.000 2.307 290 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 290 V C 2.705 178.798 176.094 -0.001 0.000 1.045 290 V CA 2.231 64.543 62.300 0.020 0.000 1.024 290 V CB -0.752 31.093 31.823 0.037 0.000 0.651 290 V HN 0.586 nan 8.190 nan 0.000 0.449 291 R N 0.490 120.969 120.500 -0.036 0.000 2.115 291 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 291 R C 1.583 177.872 176.300 -0.017 0.000 1.111 291 R CA 1.551 57.631 56.100 -0.033 0.000 0.976 291 R CB -0.414 29.846 30.300 -0.066 0.000 0.870 291 R HN 0.368 nan 8.270 nan 0.000 0.445 292 E N 1.413 121.592 120.200 -0.035 0.000 2.494 292 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 292 E C -0.234 176.390 176.600 0.040 0.000 1.074 292 E CA 0.205 56.619 56.400 0.023 0.000 0.867 292 E CB 0.075 29.791 29.700 0.027 0.000 0.924 292 E HN 0.355 nan 8.360 nan 0.000 0.502 293 K N -0.303 120.113 120.400 0.027 0.000 3.096 293 K HA -0.135 4.184 4.320 -0.001 0.000 0.266 293 K C -0.590 176.031 176.600 0.036 0.000 1.043 293 K CA 0.234 56.542 56.287 0.034 0.000 0.758 293 K CB -1.976 30.547 32.500 0.038 0.000 1.260 293 K HN -0.069 nan 8.250 nan 0.000 0.481 294 V N 1.573 121.505 119.914 0.030 0.000 2.353 294 V HA 0.083 4.202 4.120 -0.001 0.000 0.264 294 V C 0.663 176.774 176.094 0.028 0.000 1.049 294 V CA -0.463 61.852 62.300 0.025 0.000 0.896 294 V CB 1.170 33.002 31.823 0.014 0.000 1.025 294 V HN 0.202 nan 8.190 nan 0.000 0.475 295 E N 4.035 124.257 120.200 0.037 0.000 2.465 295 E HA 0.340 4.689 4.350 -0.001 0.000 0.260 295 E C 0.541 177.166 176.600 0.041 0.000 0.980 295 E CA 0.319 56.752 56.400 0.055 0.000 0.927 295 E CB 0.860 30.598 29.700 0.063 0.000 0.934 295 E HN 0.870 nan 8.360 nan 0.000 0.459 296 A N 3.103 125.959 122.820 0.061 0.000 2.466 296 A HA 0.524 4.844 4.320 -0.001 0.000 0.238 296 A C -0.024 177.573 177.584 0.021 0.000 1.074 296 A CA 0.524 52.563 52.037 0.003 0.000 0.774 296 A CB 0.216 19.268 19.000 0.087 0.000 1.015 296 A HN 0.745 nan 8.150 nan 0.000 0.498 297 A N 1.513 124.304 122.820 -0.049 0.000 2.568 297 A HA 0.835 5.154 4.320 -0.001 0.000 0.291 297 A C -0.740 176.774 177.584 -0.116 0.000 1.159 297 A CA -0.865 51.161 52.037 -0.019 0.000 0.679 297 A CB 1.062 20.068 19.000 0.010 0.000 1.285 297 A HN 0.744 nan 8.150 nan 0.000 0.428 298 R N 0.339 120.751 120.500 -0.147 0.000 2.711 298 R HA 0.724 5.063 4.340 -0.001 0.000 0.284 298 R C -0.611 175.617 176.300 -0.119 0.000 0.968 298 R CA -0.637 55.326 56.100 -0.229 0.000 0.924 298 R CB 1.689 31.655 30.300 -0.557 0.000 1.162 298 R HN 0.830 nan 8.270 nan 0.000 0.465 299 R N 0.471 120.922 120.500 -0.081 0.000 2.548 299 R HA 0.490 4.829 4.340 -0.001 0.000 0.280 299 R C -1.041 175.268 176.300 0.016 0.000 1.061 299 R CA -0.522 55.499 56.100 -0.132 0.000 0.915 299 R CB 1.923 31.919 30.300 -0.508 0.000 1.210 299 R HN 0.795 nan 8.270 nan 0.000 0.442 300 A N 4.824 127.630 122.820 -0.024 0.000 2.584 300 A HA -0.035 4.284 4.320 -0.001 0.000 0.239 300 A C 1.196 178.831 177.584 0.086 0.000 1.043 300 A CA 0.214 52.254 52.037 0.005 0.000 0.756 300 A CB 0.116 19.092 19.000 -0.040 0.000 0.963 300 A HN 1.053 nan 8.150 nan 0.000 0.511 301 M N 2.982 122.609 119.600 0.044 0.000 2.123 301 M HA 0.054 4.533 4.480 -0.001 0.000 0.263 301 M C 0.075 176.293 176.300 -0.138 0.000 1.069 301 M CA 1.462 56.754 55.300 -0.013 0.000 1.133 301 M CB -0.147 32.397 32.600 -0.093 0.000 1.356 301 M HN 0.645 nan 8.290 nan 0.000 0.415 302 L N 0.903 122.002 121.223 -0.208 0.000 2.365 302 L HA 0.504 4.844 4.340 -0.001 0.000 0.267 302 L C -0.917 175.695 176.870 -0.430 0.000 1.033 302 L CA -1.104 53.524 54.840 -0.352 0.000 0.802 302 L CB 1.600 43.393 42.059 -0.444 0.000 1.267 302 L HN 0.223 nan 8.230 nan 0.000 0.457 303 L N 0.955 121.887 121.223 -0.484 0.000 2.438 303 L HA 0.415 4.755 4.340 -0.001 0.000 0.270 303 L C -1.673 174.976 176.870 -0.369 0.000 0.972 303 L CA 0.013 54.630 54.840 -0.373 0.000 0.831 303 L CB 1.508 43.447 42.059 -0.201 0.000 1.273 303 L HN 0.277 nan 8.230 nan 0.000 0.405 304 Y N 5.486 125.794 120.300 0.012 0.000 2.478 304 Y HA 0.506 5.055 4.550 -0.001 0.000 0.329 304 Y C -2.056 173.873 175.900 0.049 0.000 0.967 304 Y CA -2.402 55.714 58.100 0.027 0.000 1.255 304 Y CB 0.978 39.470 38.460 0.054 0.000 1.103 304 Y HN 0.515 nan 8.280 nan 0.000 0.497 305 P HA -0.012 nan 4.420 nan 0.000 0.265 305 P C -0.608 176.839 177.300 0.245 0.000 1.193 305 P CA 0.027 63.177 63.100 0.083 0.000 0.765 305 P CB 0.656 32.218 31.700 -0.229 0.000 0.823 306 Q N 2.438 122.467 119.800 0.381 0.000 2.230 306 Q HA 0.192 4.531 4.340 -0.001 0.000 0.248 306 Q C 0.250 176.446 176.000 0.327 0.000 0.915 306 Q CA -0.436 55.566 55.803 0.332 0.000 0.900 306 Q CB 0.989 29.937 28.738 0.349 0.000 1.229 306 Q HN 0.302 nan 8.270 nan 0.000 0.439 307 Q N -0.340 119.587 119.800 0.212 0.000 2.468 307 Q HA -0.200 4.139 4.340 -0.001 0.000 0.289 307 Q C -0.778 175.373 176.000 0.251 0.000 1.299 307 Q CA 0.243 56.158 55.803 0.187 0.000 0.838 307 Q CB -1.712 27.125 28.738 0.164 0.000 1.195 307 Q HN 0.474 nan 8.270 nan 0.000 0.456 308 L N 0.694 122.084 121.223 0.279 0.000 2.433 308 L HA 0.488 4.827 4.340 -0.001 0.000 0.275 308 L C 0.105 177.187 176.870 0.354 0.000 1.128 308 L CA 0.991 56.048 54.840 0.361 0.000 0.875 308 L CB 0.543 42.797 42.059 0.325 0.000 1.171 308 L HN 0.326 nan 8.230 nan 0.000 0.463 309 S N 3.759 119.674 115.700 0.358 0.000 2.588 309 S HA 0.901 5.370 4.470 -0.001 0.000 0.275 309 S C -1.229 173.583 174.600 0.353 0.000 1.130 309 S CA -0.685 57.634 58.200 0.200 0.000 0.855 309 S CB 1.310 64.527 63.200 0.029 0.000 1.116 309 S HN 0.812 nan 8.310 nan 0.000 0.472 310 W N 0.147 121.457 121.300 0.017 0.000 3.066 310 W HA 0.810 5.470 4.660 -0.001 0.000 0.330 310 W C -2.263 174.226 176.519 -0.050 0.000 1.253 310 W CA -0.714 56.591 57.345 -0.067 0.000 1.187 310 W CB 0.533 29.912 29.460 -0.136 0.000 1.434 310 W HN 0.697 nan 8.180 nan 0.000 0.572 311 N N 0.560 119.293 118.700 0.055 0.000 2.369 311 N HA 0.351 5.090 4.740 -0.001 0.000 0.287 311 N C -2.151 173.369 175.510 0.017 0.000 1.067 311 N CA -0.430 52.671 53.050 0.085 0.000 0.888 311 N CB 1.305 39.887 38.487 0.159 0.000 1.616 311 N HN 0.504 nan 8.380 nan 0.000 0.482 312 W N 1.999 123.430 121.300 0.218 0.000 2.387 312 W HA 0.260 4.920 4.660 -0.001 0.000 0.310 312 W C 0.301 177.004 176.519 0.305 0.000 1.181 312 W CA -0.557 56.897 57.345 0.181 0.000 1.333 312 W CB 0.293 29.852 29.460 0.165 0.000 1.286 312 W HN 0.666 nan 8.180 nan 0.000 0.455 313 W N 1.634 123.063 121.300 0.215 0.000 2.436 313 W HA -0.056 4.604 4.660 -0.001 0.000 0.284 313 W C 0.431 177.054 176.519 0.174 0.000 1.225 313 W CA 0.725 58.159 57.345 0.150 0.000 1.271 313 W CB -0.849 28.666 29.460 0.092 0.000 1.114 313 W HN 0.299 nan 8.180 nan 0.000 0.559 314 D N -4.090 116.586 120.400 0.460 0.000 2.779 314 D HA 0.009 4.649 4.640 -0.001 0.000 0.331 314 D C 0.294 176.788 176.300 0.324 0.000 1.331 314 D CA -0.533 53.657 54.000 0.316 0.000 0.866 314 D CB 0.303 41.248 40.800 0.242 0.000 1.409 314 D HN -0.367 nan 8.370 nan 0.000 0.486 315 D N -0.971 119.533 120.400 0.173 0.000 2.309 315 D HA -0.049 4.590 4.640 -0.001 0.000 0.212 315 D C 1.503 177.888 176.300 0.142 0.000 0.968 315 D CA 1.568 55.609 54.000 0.068 0.000 0.882 315 D CB 0.319 41.124 40.800 0.007 0.000 0.918 315 D HN 0.354 nan 8.370 nan 0.000 0.503 316 V N -3.172 116.883 119.914 0.236 0.000 3.253 316 V HA 0.321 4.440 4.120 -0.001 0.000 0.320 316 V C 0.016 176.266 176.094 0.259 0.000 1.442 316 V CA -0.241 62.203 62.300 0.241 0.000 1.097 316 V CB 0.653 32.561 31.823 0.141 0.000 1.008 316 V HN -0.197 nan 8.190 nan 0.000 0.463 317 T N 0.816 115.560 114.554 0.317 0.000 2.928 317 T HA 0.708 5.057 4.350 -0.001 0.000 0.296 317 T C -1.077 173.524 174.700 -0.165 0.000 1.000 317 T CA -0.370 61.770 62.100 0.066 0.000 0.989 317 T CB 2.313 71.251 68.868 0.117 0.000 1.005 317 T HN 0.338 nan 8.240 nan 0.000 0.442 318 V N 2.307 121.850 119.914 -0.618 0.000 2.808 318 V HA 0.642 4.762 4.120 -0.001 0.000 0.308 318 V C -1.222 174.357 176.094 -0.859 0.000 1.099 318 V CA -0.743 60.956 62.300 -1.001 0.000 0.920 318 V CB 1.991 32.723 31.823 -1.818 0.000 1.014 318 V HN 0.963 nan 8.190 nan 0.000 0.425 319 E N 5.621 125.350 120.200 -0.785 0.000 2.166 319 E HA 0.640 4.990 4.350 -0.001 0.000 0.275 319 E C -1.361 175.100 176.600 -0.232 0.000 0.941 319 E CA -0.600 55.486 56.400 -0.523 0.000 0.784 319 E CB 1.539 31.022 29.700 -0.361 0.000 1.115 319 E HN 0.699 nan 8.360 nan 0.000 0.399 320 I N 4.333 124.805 120.570 -0.163 0.000 2.689 320 I HA 0.506 4.675 4.170 -0.001 0.000 0.299 320 I C -0.341 175.737 176.117 -0.066 0.000 1.059 320 I CA -1.005 60.291 61.300 -0.005 0.000 1.055 320 I CB 1.956 39.974 38.000 0.030 0.000 1.243 320 I HN 0.516 nan 8.210 nan 0.000 0.425 321 R N 4.880 125.400 120.500 0.033 0.000 2.725 321 R HA 0.875 5.214 4.340 -0.001 0.000 0.277 321 R C -1.676 174.677 176.300 0.087 0.000 0.987 321 R CA -0.733 55.298 56.100 -0.116 0.000 0.901 321 R CB 2.251 32.536 30.300 -0.025 0.000 1.207 321 R HN 0.632 nan 8.270 nan 0.000 0.463 322 F N -1.856 118.194 119.950 0.168 0.000 2.829 322 F HA 0.564 5.091 4.527 -0.001 0.000 0.319 322 F C -2.104 173.898 175.800 0.336 0.000 1.153 322 F CA -1.487 56.646 58.000 0.221 0.000 0.912 322 F CB 0.929 40.025 39.000 0.161 0.000 1.292 322 F HN 0.654 nan 8.300 nan 0.000 0.447 323 W N 3.910 125.478 121.300 0.447 0.000 2.632 323 W HA 0.833 5.493 4.660 -0.001 0.000 0.328 323 W C -2.142 174.611 176.519 0.389 0.000 1.044 323 W CA -0.909 56.646 57.345 0.351 0.000 1.225 323 W CB 1.614 31.183 29.460 0.182 0.000 1.396 323 W HN 0.670 nan 8.180 nan 0.000 0.499 324 L N 7.921 129.025 121.223 -0.199 0.000 2.354 324 L HA 0.575 4.914 4.340 -0.001 0.000 0.269 324 L C -1.815 174.464 176.870 -0.985 0.000 1.005 324 L CA -2.325 52.349 54.840 -0.276 0.000 0.819 324 L CB 2.206 44.277 42.059 0.021 0.000 1.311 324 L HN 0.253 nan 8.230 nan 0.000 0.423 325 P HA 0.113 nan 4.420 nan 0.000 0.274 325 P C -0.729 176.412 177.300 -0.265 0.000 1.256 325 P CA -0.446 62.418 63.100 -0.393 0.000 0.795 325 P CB 0.736 32.460 31.700 0.040 0.000 1.038 326 A N 0.106 122.841 122.820 -0.142 0.000 2.540 326 A HA 0.400 4.719 4.320 -0.001 0.000 0.239 326 A C 1.451 178.981 177.584 -0.090 0.000 1.061 326 A CA 0.861 52.837 52.037 -0.102 0.000 0.758 326 A CB -1.640 17.346 19.000 -0.024 0.000 0.991 326 A HN 0.891 nan 8.150 nan 0.000 0.502 327 G N 1.481 110.210 108.800 -0.118 0.000 2.176 327 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.253 327 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.253 327 G C 0.391 175.228 174.900 -0.105 0.000 0.979 327 G CA 0.391 45.442 45.100 -0.081 0.000 0.641 327 G HN 1.245 nan 8.290 nan 0.000 0.530 328 S N 0.058 115.671 115.700 -0.145 0.000 2.549 328 S HA 0.830 5.299 4.470 -0.001 0.000 0.297 328 S C -0.638 173.928 174.600 -0.056 0.000 1.115 328 S CA -0.493 57.699 58.200 -0.013 0.000 1.059 328 S CB 1.192 64.358 63.200 -0.058 0.000 1.046 328 S HN 0.295 nan 8.310 nan 0.000 0.506 329 F N 0.694 120.620 119.950 -0.041 0.000 2.480 329 F HA 0.567 5.093 4.527 -0.001 0.000 0.329 329 F C 1.131 176.862 175.800 -0.115 0.000 1.091 329 F CA -1.277 56.722 58.000 -0.001 0.000 0.972 329 F CB 1.025 40.073 39.000 0.080 0.000 1.150 329 F HN 0.691 nan 8.300 nan 0.000 0.467 330 A N 0.865 123.628 122.820 -0.094 0.000 1.930 330 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 330 A C 2.129 179.780 177.584 0.113 0.000 1.175 330 A CA 2.018 53.947 52.037 -0.181 0.000 0.627 330 A CB -1.340 17.380 19.000 -0.467 0.000 0.815 330 A HN 0.858 nan 8.150 nan 0.000 0.443 331 T N -2.426 112.276 114.554 0.247 0.000 2.849 331 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 331 T C 1.874 176.696 174.700 0.204 0.000 1.066 331 T CA 1.770 64.014 62.100 0.241 0.000 1.130 331 T CB -0.541 68.475 68.868 0.247 0.000 0.864 331 T HN 0.272 nan 8.240 nan 0.000 0.481 332 S N 0.645 116.459 115.700 0.191 0.000 2.447 332 S HA 0.036 4.506 4.470 -0.001 0.000 0.233 332 S C 2.086 176.718 174.600 0.053 0.000 1.006 332 S CA 0.691 58.980 58.200 0.148 0.000 0.957 332 S CB -0.328 62.953 63.200 0.135 0.000 0.773 332 S HN 0.449 nan 8.310 nan 0.000 0.507 333 V N 0.833 120.731 119.914 -0.026 0.000 2.331 333 V HA -0.039 4.080 4.120 -0.001 0.000 0.242 333 V C 2.251 178.330 176.094 -0.026 0.000 1.034 333 V CA 1.051 63.273 62.300 -0.130 0.000 1.027 333 V CB -0.657 30.916 31.823 -0.416 0.000 0.667 333 V HN 0.314 nan 8.190 nan 0.000 0.457 334 V N 0.467 120.409 119.914 0.046 0.000 2.469 334 V HA -0.281 3.839 4.120 -0.001 0.000 0.251 334 V C 2.568 178.726 176.094 0.107 0.000 1.064 334 V CA 2.325 64.674 62.300 0.081 0.000 1.066 334 V CB -0.913 30.990 31.823 0.134 0.000 0.667 334 V HN 0.501 nan 8.190 nan 0.000 0.461 335 R N 0.274 120.862 120.500 0.147 0.000 2.117 335 R HA -0.184 4.156 4.340 -0.001 0.000 0.243 335 R C 1.980 178.443 176.300 0.272 0.000 1.143 335 R CA 1.620 57.846 56.100 0.210 0.000 0.968 335 R CB -0.088 30.324 30.300 0.186 0.000 0.863 335 R HN 0.511 nan 8.270 nan 0.000 0.444 336 E N -0.001 120.320 120.200 0.202 0.000 2.489 336 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 336 E C 1.534 178.167 176.600 0.055 0.000 1.057 336 E CA 0.329 56.849 56.400 0.200 0.000 0.866 336 E CB 0.416 30.242 29.700 0.210 0.000 0.916 336 E HN 0.462 nan 8.360 nan 0.000 0.500 337 L N -0.017 121.222 121.223 0.028 0.000 2.445 337 L HA 0.283 4.623 4.340 -0.001 0.000 0.207 337 L C 1.270 178.139 176.870 -0.003 0.000 1.053 337 L CA 0.425 55.250 54.840 -0.025 0.000 0.841 337 L CB 0.273 42.302 42.059 -0.050 0.000 1.074 337 L HN 0.012 nan 8.230 nan 0.000 0.479 338 I N -4.575 116.012 120.570 0.029 0.000 3.195 338 I HA 0.451 4.620 4.170 -0.001 0.000 0.313 338 I C -1.510 174.640 176.117 0.055 0.000 1.237 338 I CA -0.972 60.346 61.300 0.031 0.000 0.963 338 I CB 2.154 40.176 38.000 0.036 0.000 1.278 338 I HN -0.176 nan 8.210 nan 0.000 0.460 339 N N 2.640 121.365 118.700 0.041 0.000 2.425 339 N HA 0.473 5.213 4.740 -0.001 0.000 0.268 339 N C -0.445 175.099 175.510 0.058 0.000 0.991 339 N CA -0.213 52.873 53.050 0.058 0.000 0.931 339 N CB 1.867 40.373 38.487 0.032 0.000 1.130 339 N HN 0.853 nan 8.380 nan 0.000 0.493 340 T N 0.000 114.598 114.554 0.073 0.000 3.816 340 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 340 T CA 0.000 62.134 62.100 0.057 0.000 1.349 340 T CB 0.000 68.904 68.868 0.060 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658