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 1ulq_1_H DATA FIRST_RESID 2 DATA SEQUENCE PEAWIVEAVR TPIGKHGGAL ASVRPDDLLA HALSVLVDRS GVPKEEVEDV DATA SEQUENCE YAGCANQAGE DNRNVARMAL LLAGFPVEVA GCTVNRLCGS GLEAVAQAAR DATA SEQUENCE AIWAGEGKVY IGSGVESMSR APYAVPKPER GFPTGNLVMY DTTLGWRFVN DATA SEQUENCE PKMQALYGTE SMGETAENLA EMYGIRREEQ DRFALLSHQK AVRAWEEGRF DATA SEQUENCE QDEVVPVPVK RGKEEILVEQ DEGPRRDTSL EKLAALRPVF REGGTVTAGN DATA SEQUENCE SSPLNDGAAA VLLVSDDYAK AHGLRPLARV RAIAVAGVPP RIMGIGPVPA DATA SEQUENCE TRKALERAGL SFSDLGLIEL NEAFAAQALA VLREWSLSME DQRLNPNGGA DATA SEQUENCE IALGHPLGAS GARILTTLVH EMRRRKVQFG LATMCIGVGQ GIAVVVEGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.488 177.300 0.313 0.000 1.155 2 P CA 0.000 63.351 63.100 0.418 0.000 0.800 2 P CB 0.000 32.174 31.700 0.790 0.000 0.726 3 E N 1.168 121.500 120.200 0.221 0.000 2.415 3 E HA 0.385 4.735 4.350 -0.000 0.000 0.197 3 E C 0.222 176.947 176.600 0.208 0.000 1.007 3 E CA 0.201 56.679 56.400 0.130 0.000 0.890 3 E CB 0.375 30.170 29.700 0.159 0.000 0.891 3 E HN 0.471 nan 8.360 nan 0.000 0.496 4 A N 0.950 124.051 122.820 0.468 0.000 2.293 4 A HA 0.436 4.755 4.320 -0.000 0.000 0.312 4 A C -1.667 176.236 177.584 0.532 0.000 1.309 4 A CA -0.628 51.622 52.037 0.355 0.000 0.839 4 A CB 0.205 19.326 19.000 0.202 0.000 1.155 4 A HN 0.186 nan 8.150 nan 0.000 0.501 5 W N 2.469 123.831 121.300 0.103 0.000 2.429 5 W HA 0.519 5.179 4.660 -0.000 0.000 0.314 5 W C -0.271 176.282 176.519 0.055 0.000 1.062 5 W CA -1.529 55.864 57.345 0.080 0.000 1.211 5 W CB 0.833 30.345 29.460 0.087 0.000 1.305 5 W HN 0.430 nan 8.180 nan 0.000 0.476 6 I N 4.687 125.384 120.570 0.212 0.000 2.308 6 I HA 0.003 4.173 4.170 -0.000 0.000 0.293 6 I C 1.240 177.415 176.117 0.096 0.000 1.078 6 I CA -0.118 61.252 61.300 0.117 0.000 1.292 6 I CB 0.534 38.566 38.000 0.054 0.000 1.423 6 I HN 0.355 nan 8.210 nan 0.000 0.493 7 V N 1.662 121.649 119.914 0.121 0.000 3.660 7 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 7 V C 0.305 176.438 176.094 0.066 0.000 1.317 7 V CA 0.433 62.796 62.300 0.105 0.000 1.097 7 V CB -0.099 31.820 31.823 0.160 0.000 0.863 7 V HN 0.742 nan 8.190 nan 0.000 0.438 8 E N -0.093 120.146 120.200 0.065 0.000 2.381 8 E HA 0.768 5.118 4.350 -0.000 0.000 0.286 8 E C -1.146 175.511 176.600 0.095 0.000 0.960 8 E CA 0.352 56.796 56.400 0.073 0.000 0.793 8 E CB 2.091 31.843 29.700 0.087 0.000 1.225 8 E HN 0.529 nan 8.360 nan 0.000 0.420 9 A N 2.232 125.142 122.820 0.150 0.000 2.398 9 A HA 0.807 5.127 4.320 -0.000 0.000 0.301 9 A C -1.387 176.317 177.584 0.200 0.000 1.041 9 A CA -0.549 51.595 52.037 0.178 0.000 0.711 9 A CB 1.281 20.409 19.000 0.213 0.000 1.240 9 A HN 0.312 nan 8.150 nan 0.000 0.420 10 V N 2.250 122.236 119.914 0.120 0.000 3.007 10 V HA 0.835 4.955 4.120 -0.000 0.000 0.311 10 V C -0.379 175.747 176.094 0.053 0.000 1.120 10 V CA -0.724 61.623 62.300 0.078 0.000 0.980 10 V CB 2.401 34.275 31.823 0.085 0.000 1.033 10 V HN 1.201 nan 8.190 nan 0.000 0.429 11 R N 0.341 120.858 120.500 0.028 0.000 2.643 11 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 11 R C -0.701 175.611 176.300 0.020 0.000 1.037 11 R CA -0.525 55.589 56.100 0.022 0.000 0.894 11 R CB 1.887 32.190 30.300 0.005 0.000 1.238 11 R HN 0.727 nan 8.270 nan 0.000 0.459 12 T N 0.047 114.614 114.554 0.021 0.000 2.882 12 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 12 T C -1.912 172.795 174.700 0.011 0.000 1.014 12 T CA -1.641 60.466 62.100 0.011 0.000 1.049 12 T CB 1.091 69.959 68.868 0.000 0.000 1.001 12 T HN 0.526 nan 8.240 nan 0.000 0.525 13 P HA 0.311 nan 4.420 nan 0.000 0.272 13 P C -0.536 176.765 177.300 0.001 0.000 1.230 13 P CA -0.498 62.623 63.100 0.035 0.000 0.788 13 P CB 0.534 32.252 31.700 0.030 0.000 0.949 14 I N 0.865 121.435 120.570 0.001 0.000 2.304 14 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 14 I C 1.193 177.303 176.117 -0.012 0.000 1.018 14 I CA -0.169 61.129 61.300 -0.005 0.000 1.260 14 I CB 1.012 39.012 38.000 -0.001 0.000 1.390 14 I HN 0.338 nan 8.210 nan 0.000 0.475 15 G N 5.654 114.445 108.800 -0.015 0.000 2.437 15 G HA2 0.429 4.389 3.960 -0.000 0.000 0.319 15 G HA3 0.429 4.389 3.960 -0.000 0.000 0.319 15 G C -0.434 174.464 174.900 -0.003 0.000 1.158 15 G CA -0.682 44.405 45.100 -0.021 0.000 0.899 15 G HN 0.487 nan 8.290 nan 0.000 0.502 16 K N -0.464 119.936 120.400 -0.001 0.000 2.138 16 K HA 0.103 4.423 4.320 -0.000 0.000 0.251 16 K C -0.167 176.455 176.600 0.037 0.000 1.015 16 K CA -0.479 55.826 56.287 0.029 0.000 0.917 16 K CB 0.630 33.147 32.500 0.027 0.000 1.021 16 K HN 0.676 nan 8.250 nan 0.000 0.485 17 H N -0.252 118.811 119.070 -0.012 0.000 3.004 17 H HA 0.070 4.626 4.556 -0.000 0.000 0.316 17 H C 0.984 176.305 175.328 -0.012 0.000 1.014 17 H CA 1.606 57.645 56.048 -0.015 0.000 1.454 17 H CB 0.129 29.884 29.762 -0.012 0.000 1.472 17 H HN 0.795 nan 8.280 nan 0.000 0.571 18 G N 3.113 111.589 108.800 -0.540 0.000 2.203 18 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 18 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 18 G C 0.688 175.503 174.900 -0.142 0.000 1.012 18 G CA 0.688 45.586 45.100 -0.336 0.000 0.749 18 G HN 1.043 nan 8.290 nan 0.000 0.512 19 G N -1.133 107.603 108.800 -0.107 0.000 2.773 19 G HA2 0.695 4.655 3.960 -0.000 0.000 0.186 19 G HA3 0.695 4.655 3.960 -0.000 0.000 0.186 19 G C 1.531 176.395 174.900 -0.060 0.000 1.411 19 G CA 0.978 46.042 45.100 -0.061 0.000 1.054 19 G HN 1.218 nan 8.290 nan 0.000 0.579 20 A N -1.052 121.737 122.820 -0.052 0.000 2.032 20 A HA 0.017 4.337 4.320 -0.000 0.000 0.221 20 A C 1.953 179.505 177.584 -0.054 0.000 1.165 20 A CA 1.284 53.288 52.037 -0.054 0.000 0.645 20 A CB -0.402 18.563 19.000 -0.059 0.000 0.807 20 A HN 0.332 nan 8.150 nan 0.000 0.453 21 L N -1.672 119.518 121.223 -0.054 0.000 2.857 21 L HA 0.228 4.568 4.340 -0.000 0.000 0.249 21 L C 2.198 179.036 176.870 -0.052 0.000 1.172 21 L CA 0.410 55.221 54.840 -0.049 0.000 0.980 21 L CB -0.016 42.017 42.059 -0.043 0.000 1.299 21 L HN 0.366 nan 8.230 nan 0.000 0.535 22 A N 0.527 123.305 122.820 -0.070 0.000 2.015 22 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 22 A C 2.386 179.933 177.584 -0.061 0.000 1.163 22 A CA 1.865 53.848 52.037 -0.090 0.000 0.646 22 A CB -0.213 18.711 19.000 -0.127 0.000 0.806 22 A HN 0.499 nan 8.150 nan 0.000 0.448 23 S N -1.032 114.642 115.700 -0.044 0.000 2.496 23 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 23 S C 0.508 175.100 174.600 -0.015 0.000 0.996 23 S CA 0.321 58.504 58.200 -0.028 0.000 0.927 23 S CB -0.512 62.675 63.200 -0.023 0.000 0.774 23 S HN 0.121 nan 8.310 nan 0.000 0.524 24 V N 4.304 124.209 119.914 -0.015 0.000 2.498 24 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 24 V C 0.542 176.639 176.094 0.005 0.000 1.048 24 V CA -0.994 61.308 62.300 0.004 0.000 0.967 24 V CB 0.835 32.661 31.823 0.006 0.000 0.988 24 V HN 0.502 nan 8.190 nan 0.000 0.473 25 R N 4.592 125.102 120.500 0.015 0.000 2.441 25 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 25 R C -2.178 174.132 176.300 0.017 0.000 1.070 25 R CA -1.641 54.466 56.100 0.011 0.000 1.047 25 R CB 0.124 30.431 30.300 0.012 0.000 1.016 25 R HN 0.332 nan 8.270 nan 0.000 0.477 26 P HA -0.305 nan 4.420 nan 0.000 0.217 26 P C 0.662 177.969 177.300 0.013 0.000 1.162 26 P CA 1.887 64.992 63.100 0.008 0.000 0.901 26 P CB 0.019 31.719 31.700 0.000 0.000 0.793 27 D N -1.016 119.388 120.400 0.007 0.000 2.144 27 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 27 D C 1.390 177.697 176.300 0.012 0.000 0.984 27 D CA 1.455 55.457 54.000 0.002 0.000 0.834 27 D CB -1.312 39.485 40.800 -0.004 0.000 0.955 27 D HN 0.130 nan 8.370 nan 0.000 0.465 28 D N -0.177 120.239 120.400 0.026 0.000 2.149 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 28 D C 2.146 178.506 176.300 0.101 0.000 0.972 28 D CA 0.219 54.246 54.000 0.045 0.000 0.835 28 D CB -0.280 40.554 40.800 0.056 0.000 0.966 28 D HN 0.153 nan 8.370 nan 0.000 0.476 29 L N 0.734 122.015 121.223 0.096 0.000 1.994 29 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 29 L C 2.172 179.109 176.870 0.112 0.000 1.071 29 L CA 1.312 56.221 54.840 0.116 0.000 0.745 29 L CB -0.824 41.267 42.059 0.054 0.000 0.892 29 L HN 0.017 nan 8.230 nan 0.000 0.431 30 L N -0.035 121.224 121.223 0.059 0.000 2.043 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 30 L C 2.494 179.390 176.870 0.044 0.000 1.075 30 L CA 2.145 57.008 54.840 0.039 0.000 0.752 30 L CB -1.185 40.876 42.059 0.004 0.000 0.891 30 L HN 0.317 nan 8.230 nan 0.000 0.432 31 A N -1.626 121.212 122.820 0.030 0.000 1.940 31 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 31 A C 2.261 179.857 177.584 0.020 0.000 1.176 31 A CA 1.791 53.834 52.037 0.009 0.000 0.631 31 A CB -0.959 18.024 19.000 -0.029 0.000 0.814 31 A HN 0.686 nan 8.150 nan 0.000 0.446 32 H N -0.577 118.521 119.070 0.046 0.000 2.353 32 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 32 H C 2.593 177.956 175.328 0.059 0.000 1.090 32 H CA 1.555 57.632 56.048 0.049 0.000 1.327 32 H CB -0.326 29.455 29.762 0.033 0.000 1.383 32 H HN 0.521 nan 8.280 nan 0.000 0.508 33 A N 1.092 124.020 122.820 0.180 0.000 1.858 33 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 33 A C 2.772 180.431 177.584 0.125 0.000 1.190 33 A CA 1.088 53.200 52.037 0.126 0.000 0.617 33 A CB -0.960 18.093 19.000 0.087 0.000 0.827 33 A HN 0.291 nan 8.150 nan 0.000 0.443 34 L N -0.719 120.571 121.223 0.112 0.000 2.043 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 34 L C 2.927 179.993 176.870 0.326 0.000 1.075 34 L CA 1.657 56.591 54.840 0.157 0.000 0.752 34 L CB -0.559 41.505 42.059 0.009 0.000 0.891 34 L HN 0.464 nan 8.230 nan 0.000 0.432 35 S N -0.549 115.307 115.700 0.260 0.000 2.348 35 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 35 S C 1.969 176.627 174.600 0.096 0.000 1.033 35 S CA 1.279 59.578 58.200 0.164 0.000 1.010 35 S CB -0.106 63.130 63.200 0.060 0.000 0.891 35 S HN 0.176 nan 8.310 nan 0.000 0.442 36 V N 2.066 122.047 119.914 0.112 0.000 2.332 36 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 36 V C 2.357 178.505 176.094 0.090 0.000 1.055 36 V CA 1.754 64.112 62.300 0.096 0.000 1.038 36 V CB -0.715 31.175 31.823 0.112 0.000 0.651 36 V HN 0.407 nan 8.190 nan 0.000 0.450 37 L N 0.047 121.337 121.223 0.112 0.000 1.971 37 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 37 L C 2.367 179.294 176.870 0.094 0.000 1.072 37 L CA 2.100 57.005 54.840 0.109 0.000 0.758 37 L CB -0.556 41.577 42.059 0.124 0.000 0.889 37 L HN 0.153 nan 8.230 nan 0.000 0.433 38 V N -0.468 119.508 119.914 0.102 0.000 2.548 38 V HA -0.222 3.897 4.120 -0.000 0.000 0.249 38 V C 2.165 178.253 176.094 -0.010 0.000 1.055 38 V CA 1.570 63.895 62.300 0.041 0.000 1.065 38 V CB -0.777 31.047 31.823 0.002 0.000 0.681 38 V HN 0.453 nan 8.190 nan 0.000 0.462 39 D N 0.681 121.075 120.400 -0.010 0.000 2.097 39 D HA -0.131 4.508 4.640 -0.000 0.000 0.195 39 D C 2.331 178.635 176.300 0.007 0.000 0.989 39 D CA 1.236 55.225 54.000 -0.018 0.000 0.827 39 D CB -0.213 40.582 40.800 -0.009 0.000 0.966 39 D HN 0.456 nan 8.370 nan 0.000 0.456 40 R N 0.447 120.966 120.500 0.031 0.000 2.276 40 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 40 R C 2.110 178.436 176.300 0.044 0.000 1.017 40 R CA 0.677 56.801 56.100 0.040 0.000 1.010 40 R CB -0.107 30.227 30.300 0.056 0.000 0.900 40 R HN 0.074 nan 8.270 nan 0.000 0.469 41 S N 0.267 115.993 115.700 0.043 0.000 2.446 41 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 41 S C 1.526 176.153 174.600 0.044 0.000 1.016 41 S CA 0.709 58.940 58.200 0.052 0.000 0.943 41 S CB 0.124 63.360 63.200 0.060 0.000 0.786 41 S HN 0.496 nan 8.310 nan 0.000 0.508 42 G N 0.161 108.975 108.800 0.024 0.000 2.147 42 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 42 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 42 G C -0.113 174.793 174.900 0.010 0.000 1.005 42 G CA 0.170 45.279 45.100 0.016 0.000 0.713 42 G HN 0.888 nan 8.290 nan 0.000 0.515 43 V N 2.546 122.463 119.914 0.005 0.000 2.376 43 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 43 V C -1.419 174.651 176.094 -0.040 0.000 1.015 43 V CA -1.605 60.693 62.300 -0.003 0.000 0.834 43 V CB 1.868 33.711 31.823 0.033 0.000 1.001 43 V HN 0.257 nan 8.190 nan 0.000 0.428 44 P HA 0.033 nan 4.420 nan 0.000 0.264 44 P C 0.576 177.815 177.300 -0.101 0.000 1.179 44 P CA 0.134 63.185 63.100 -0.082 0.000 0.763 44 P CB 1.090 32.753 31.700 -0.060 0.000 0.806 45 K N 2.195 122.481 120.400 -0.189 0.000 2.113 45 K HA -0.202 4.117 4.320 -0.000 0.000 0.208 45 K C 1.853 178.424 176.600 -0.047 0.000 1.047 45 K CA 2.120 58.267 56.287 -0.234 0.000 0.928 45 K CB -0.170 31.948 32.500 -0.637 0.000 0.716 45 K HN 0.617 nan 8.250 nan 0.000 0.446 46 E N 0.805 120.972 120.200 -0.057 0.000 2.396 46 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 46 E C 1.321 177.907 176.600 -0.023 0.000 1.023 46 E CA 0.821 57.208 56.400 -0.022 0.000 0.857 46 E CB -0.040 29.645 29.700 -0.026 0.000 0.775 46 E HN 0.257 nan 8.360 nan 0.000 0.525 47 E N 0.949 121.129 120.200 -0.034 0.000 2.299 47 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 47 E C 0.421 176.949 176.600 -0.120 0.000 0.998 47 E CA 0.208 56.576 56.400 -0.054 0.000 0.851 47 E CB 0.273 29.951 29.700 -0.037 0.000 0.795 47 E HN 0.125 nan 8.360 nan 0.000 0.492 48 V N 2.610 122.477 119.914 -0.078 0.000 2.529 48 V HA -0.066 4.054 4.120 -0.000 0.000 0.292 48 V C 1.559 177.522 176.094 -0.218 0.000 1.028 48 V CA 0.301 62.524 62.300 -0.128 0.000 1.074 48 V CB 1.075 32.911 31.823 0.023 0.000 0.958 48 V HN 0.093 nan 8.190 nan 0.000 0.481 49 E N 3.262 123.212 120.200 -0.418 0.000 2.060 49 E HA -0.015 4.334 4.350 -0.000 0.000 0.189 49 E C 0.410 176.735 176.600 -0.458 0.000 0.974 49 E CA 1.024 57.133 56.400 -0.485 0.000 0.808 49 E CB 0.298 29.532 29.700 -0.777 0.000 0.768 49 E HN 0.849 nan 8.360 nan 0.000 0.453 50 D N -1.573 118.478 120.400 -0.582 0.000 2.655 50 D HA 0.290 4.930 4.640 -0.000 0.000 0.229 50 D C -1.783 174.289 176.300 -0.380 0.000 1.229 50 D CA -0.663 53.075 54.000 -0.436 0.000 0.807 50 D CB 2.128 42.688 40.800 -0.400 0.000 1.514 50 D HN -0.118 nan 8.370 nan 0.000 0.444 51 V N 3.586 123.277 119.914 -0.372 0.000 2.349 51 V HA 0.363 4.483 4.120 -0.000 0.000 0.284 51 V C -0.782 175.159 176.094 -0.255 0.000 1.014 51 V CA -0.613 61.521 62.300 -0.277 0.000 0.826 51 V CB 0.782 32.429 31.823 -0.294 0.000 1.009 51 V HN 0.478 nan 8.190 nan 0.000 0.431 52 Y N 2.903 123.190 120.300 -0.021 0.000 2.313 52 Y HA 0.691 5.241 4.550 -0.000 0.000 0.332 52 Y C 0.567 176.446 175.900 -0.035 0.000 1.071 52 Y CA -0.344 57.743 58.100 -0.021 0.000 1.169 52 Y CB 1.745 40.200 38.460 -0.009 0.000 1.192 52 Y HN 0.699 nan 8.280 nan 0.000 0.487 53 A N 2.218 125.121 122.820 0.138 0.000 2.422 53 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 53 A C -0.421 177.190 177.584 0.045 0.000 1.041 53 A CA -0.485 51.587 52.037 0.058 0.000 0.708 53 A CB 0.985 19.991 19.000 0.010 0.000 1.257 53 A HN 0.836 nan 8.150 nan 0.000 0.414 54 G N -0.497 108.318 108.800 0.025 0.000 2.367 54 G HA2 0.529 4.489 3.960 -0.000 0.000 0.314 54 G HA3 0.529 4.489 3.960 -0.000 0.000 0.314 54 G C -0.714 174.185 174.900 -0.002 0.000 1.130 54 G CA -0.303 44.802 45.100 0.008 0.000 0.864 54 G HN 1.492 nan 8.290 nan 0.000 0.486 55 C N 2.271 121.564 119.300 -0.011 0.000 2.832 55 C HA 0.603 5.063 4.460 -0.000 0.000 0.383 55 C C 1.241 176.211 174.990 -0.032 0.000 1.046 55 C CA 0.143 59.149 59.018 -0.020 0.000 1.242 55 C CB 0.676 28.406 27.740 -0.017 0.000 1.693 55 C HN 1.059 nan 8.230 nan 0.000 0.497 56 A N 3.966 126.759 122.820 -0.045 0.000 2.066 56 A HA 0.130 4.449 4.320 -0.000 0.000 0.218 56 A C 0.882 178.431 177.584 -0.060 0.000 1.157 56 A CA 1.310 53.311 52.037 -0.060 0.000 0.670 56 A CB -0.188 18.765 19.000 -0.080 0.000 0.804 56 A HN 0.937 nan 8.150 nan 0.000 0.453 57 N N -0.091 118.581 118.700 -0.048 0.000 2.581 57 N HA 0.213 4.953 4.740 -0.000 0.000 0.279 57 N C -1.054 174.439 175.510 -0.029 0.000 1.124 57 N CA -0.242 52.783 53.050 -0.040 0.000 0.833 57 N CB 0.692 39.157 38.487 -0.037 0.000 1.338 57 N HN 0.240 nan 8.380 nan 0.000 0.533 58 Q N 2.344 122.127 119.800 -0.029 0.000 2.399 58 Q HA 0.260 4.600 4.340 -0.000 0.000 0.307 58 Q C 0.924 176.915 176.000 -0.016 0.000 0.933 58 Q CA -0.232 55.558 55.803 -0.021 0.000 0.995 58 Q CB 0.830 29.554 28.738 -0.023 0.000 1.191 58 Q HN 0.658 nan 8.270 nan 0.000 0.426 59 A N -0.257 122.558 122.820 -0.009 0.000 2.147 59 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 59 A C 1.164 178.759 177.584 0.018 0.000 1.160 59 A CA 0.801 52.841 52.037 0.006 0.000 0.781 59 A CB 0.294 19.306 19.000 0.020 0.000 0.842 59 A HN 0.482 nan 8.150 nan 0.000 0.475 60 G N -0.838 107.969 108.800 0.011 0.000 3.271 60 G HA2 0.310 4.270 3.960 -0.000 0.000 0.174 60 G HA3 0.310 4.270 3.960 -0.000 0.000 0.174 60 G C 0.397 175.303 174.900 0.011 0.000 1.385 60 G CA 0.125 45.234 45.100 0.016 0.000 0.979 60 G HN 0.257 nan 8.290 nan 0.000 0.610 61 E N 0.840 121.045 120.200 0.009 0.000 2.510 61 E HA -0.065 4.285 4.350 -0.000 0.000 0.202 61 E C 0.507 177.107 176.600 0.001 0.000 1.072 61 E CA 0.947 57.351 56.400 0.006 0.000 0.883 61 E CB 0.096 29.800 29.700 0.007 0.000 0.818 61 E HN 0.508 nan 8.360 nan 0.000 0.548 62 D N 0.021 120.420 120.400 -0.002 0.000 2.463 62 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 62 D C -0.146 176.148 176.300 -0.009 0.000 1.174 62 D CA -0.453 53.543 54.000 -0.007 0.000 0.829 62 D CB -0.746 40.048 40.800 -0.009 0.000 0.993 62 D HN 0.107 nan 8.370 nan 0.000 0.497 63 N N 0.300 118.996 118.700 -0.006 0.000 2.467 63 N HA 0.150 4.890 4.740 -0.000 0.000 0.262 63 N C -0.086 175.418 175.510 -0.011 0.000 1.234 63 N CA -0.702 52.344 53.050 -0.007 0.000 0.952 63 N CB 0.508 38.994 38.487 -0.002 0.000 1.158 63 N HN -0.065 nan 8.380 nan 0.000 0.463 64 R N 0.370 120.863 120.500 -0.012 0.000 3.146 64 R HA -0.257 4.083 4.340 -0.000 0.000 0.250 64 R C -0.843 175.446 176.300 -0.017 0.000 0.912 64 R CA 0.457 56.549 56.100 -0.014 0.000 0.633 64 R CB -2.091 28.202 30.300 -0.012 0.000 1.180 64 R HN 1.007 nan 8.270 nan 0.000 0.464 65 N N -0.175 118.514 118.700 -0.018 0.000 2.522 65 N HA -0.150 4.590 4.740 -0.000 0.000 0.281 65 N C 0.644 176.137 175.510 -0.028 0.000 1.267 65 N CA 0.959 53.996 53.050 -0.021 0.000 0.675 65 N CB -0.348 38.124 38.487 -0.025 0.000 0.890 65 N HN 0.214 nan 8.380 nan 0.000 0.542 66 V N 1.432 121.331 119.914 -0.025 0.000 2.490 66 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 66 V C 2.573 178.639 176.094 -0.047 0.000 1.061 66 V CA 2.251 64.533 62.300 -0.029 0.000 1.064 66 V CB -1.079 30.731 31.823 -0.021 0.000 0.670 66 V HN 0.713 nan 8.190 nan 0.000 0.461 67 A N 1.145 123.934 122.820 -0.052 0.000 1.873 67 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 67 A C 2.384 179.897 177.584 -0.120 0.000 1.193 67 A CA 2.519 54.503 52.037 -0.087 0.000 0.629 67 A CB -0.610 18.342 19.000 -0.080 0.000 0.826 67 A HN 0.474 nan 8.150 nan 0.000 0.447 68 R N -0.751 119.691 120.500 -0.097 0.000 2.081 68 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 68 R C 2.035 178.287 176.300 -0.081 0.000 1.131 68 R CA 2.017 58.059 56.100 -0.097 0.000 0.960 68 R CB -0.547 29.710 30.300 -0.071 0.000 0.856 68 R HN 0.469 nan 8.270 nan 0.000 0.436 69 M N -0.198 119.365 119.600 -0.061 0.000 2.077 69 M HA 0.021 4.501 4.480 -0.000 0.000 0.261 69 M C 2.260 178.530 176.300 -0.050 0.000 1.070 69 M CA 1.892 57.165 55.300 -0.044 0.000 1.125 69 M CB -1.295 31.287 32.600 -0.030 0.000 1.339 69 M HN 0.294 nan 8.290 nan 0.000 0.409 70 A N 1.097 123.879 122.820 -0.064 0.000 1.883 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 70 A C 2.140 179.662 177.584 -0.103 0.000 1.186 70 A CA 1.963 53.959 52.037 -0.068 0.000 0.624 70 A CB -1.049 17.909 19.000 -0.070 0.000 0.822 70 A HN 0.543 nan 8.150 nan 0.000 0.444 71 L N -1.659 119.444 121.223 -0.200 0.000 2.083 71 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 71 L C 2.172 179.006 176.870 -0.060 0.000 1.083 71 L CA 1.586 56.216 54.840 -0.349 0.000 0.752 71 L CB -1.021 40.700 42.059 -0.563 0.000 0.899 71 L HN 0.259 nan 8.230 nan 0.000 0.433 72 L N -0.640 120.560 121.223 -0.038 0.000 2.046 72 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 72 L C 2.696 179.590 176.870 0.040 0.000 1.077 72 L CA 1.278 56.130 54.840 0.020 0.000 0.747 72 L CB -0.475 41.580 42.059 -0.007 0.000 0.896 72 L HN 0.345 nan 8.230 nan 0.000 0.432 73 L N -0.347 120.886 121.223 0.017 0.000 2.083 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 73 L C 2.436 179.325 176.870 0.032 0.000 1.083 73 L CA 0.974 55.821 54.840 0.011 0.000 0.752 73 L CB -0.569 41.485 42.059 -0.008 0.000 0.899 73 L HN 0.217 nan 8.230 nan 0.000 0.433 74 A N -0.454 122.424 122.820 0.096 0.000 2.261 74 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 74 A C 1.735 179.430 177.584 0.185 0.000 1.223 74 A CA 0.742 52.881 52.037 0.171 0.000 0.833 74 A CB -0.679 18.523 19.000 0.336 0.000 0.830 74 A HN 0.560 nan 8.150 nan 0.000 0.483 75 G N -1.844 107.035 108.800 0.131 0.000 2.176 75 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 75 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 75 G C 0.030 174.948 174.900 0.031 0.000 0.979 75 G CA 0.124 45.246 45.100 0.036 0.000 0.641 75 G HN 0.340 nan 8.290 nan 0.000 0.530 76 F N 3.109 123.032 119.950 -0.046 0.000 2.518 76 F HA 0.398 4.925 4.527 -0.000 0.000 0.359 76 F C -0.526 175.246 175.800 -0.047 0.000 1.118 76 F CA -1.495 56.475 58.000 -0.049 0.000 1.287 76 F CB 0.228 39.193 39.000 -0.058 0.000 1.132 76 F HN -0.046 nan 8.300 nan 0.000 0.587 77 P HA -0.023 nan 4.420 nan 0.000 0.269 77 P C 0.844 178.174 177.300 0.049 0.000 1.215 77 P CA -0.110 63.019 63.100 0.048 0.000 0.780 77 P CB 1.168 32.877 31.700 0.015 0.000 0.898 78 V N 1.726 121.652 119.914 0.020 0.000 2.794 78 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 78 V C 2.130 178.218 176.094 -0.009 0.000 1.103 78 V CA 1.981 64.283 62.300 0.004 0.000 1.125 78 V CB -1.133 30.689 31.823 -0.002 0.000 0.702 78 V HN 0.536 nan 8.190 nan 0.000 0.494 79 E N -0.504 119.691 120.200 -0.009 0.000 2.152 79 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 79 E C 0.804 177.377 176.600 -0.044 0.000 0.983 79 E CA 0.152 56.537 56.400 -0.024 0.000 0.818 79 E CB -0.219 29.468 29.700 -0.022 0.000 0.758 79 E HN 0.449 nan 8.360 nan 0.000 0.467 80 V N 1.939 121.833 119.914 -0.034 0.000 2.493 80 V HA 0.145 4.265 4.120 -0.000 0.000 0.292 80 V C 0.617 176.642 176.094 -0.116 0.000 1.016 80 V CA 0.025 62.279 62.300 -0.076 0.000 1.097 80 V CB 0.199 32.003 31.823 -0.031 0.000 0.947 80 V HN 0.198 nan 8.190 nan 0.000 0.479 81 A N 4.335 127.062 122.820 -0.156 0.000 2.246 81 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 81 A C 0.494 177.951 177.584 -0.213 0.000 1.103 81 A CA 0.130 52.072 52.037 -0.159 0.000 0.844 81 A CB 1.057 19.966 19.000 -0.151 0.000 1.136 81 A HN 1.323 nan 8.150 nan 0.000 0.500 82 G N -2.343 106.339 108.800 -0.196 0.000 2.667 82 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 82 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 82 G C -1.315 173.490 174.900 -0.157 0.000 1.467 82 G CA 0.281 45.250 45.100 -0.218 0.000 0.852 82 G HN 1.883 nan 8.290 nan 0.000 0.521 83 C N 0.307 119.526 119.300 -0.136 0.000 3.082 83 C HA 0.870 5.330 4.460 -0.000 0.000 0.324 83 C C -0.319 174.715 174.990 0.073 0.000 1.210 83 C CA -0.293 58.721 59.018 -0.006 0.000 1.366 83 C CB 1.070 28.855 27.740 0.075 0.000 1.756 83 C HN 0.915 nan 8.230 nan 0.000 0.485 84 T N 4.018 118.607 114.554 0.059 0.000 2.756 84 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 84 T C -0.315 174.416 174.700 0.052 0.000 0.985 84 T CA -0.227 61.903 62.100 0.051 0.000 0.955 84 T CB 1.213 70.088 68.868 0.011 0.000 0.930 84 T HN 0.665 nan 8.240 nan 0.000 0.451 85 V N 4.099 124.044 119.914 0.052 0.000 2.539 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.292 85 V C -0.052 176.034 176.094 -0.013 0.000 1.045 85 V CA -0.701 61.604 62.300 0.008 0.000 0.945 85 V CB 1.636 33.441 31.823 -0.030 0.000 0.993 85 V HN 0.849 nan 8.190 nan 0.000 0.464 86 N N 4.162 122.846 118.700 -0.026 0.000 2.577 86 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 86 N C -0.535 174.949 175.510 -0.042 0.000 1.091 86 N CA -0.429 52.601 53.050 -0.034 0.000 0.843 86 N CB 0.954 39.419 38.487 -0.035 0.000 1.295 86 N HN 0.603 nan 8.380 nan 0.000 0.530 87 R N 5.189 125.663 120.500 -0.042 0.000 2.881 87 R HA 0.305 4.645 4.340 -0.000 0.000 0.331 87 R C 0.354 176.629 176.300 -0.043 0.000 1.207 87 R CA -0.245 55.829 56.100 -0.044 0.000 1.265 87 R CB -0.308 29.967 30.300 -0.040 0.000 1.351 87 R HN 0.693 nan 8.270 nan 0.000 0.613 88 L N -1.412 119.779 121.223 -0.054 0.000 6.032 88 L HA -0.546 3.794 4.340 -0.000 0.000 0.053 88 L C 1.589 178.442 176.870 -0.027 0.000 2.286 88 L CA 1.619 56.424 54.840 -0.059 0.000 1.682 88 L CB -1.552 40.458 42.059 -0.082 0.000 2.737 88 L HN 0.412 nan 8.230 nan 0.000 0.986 89 C N 0.100 119.399 119.300 -0.001 0.000 2.403 89 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 89 C C 2.195 177.234 174.990 0.083 0.000 1.269 89 C CA 1.015 60.084 59.018 0.085 0.000 1.774 89 C CB -1.757 26.077 27.740 0.157 0.000 1.993 89 C HN 0.852 nan 8.230 nan 0.000 0.496 90 G N -0.318 108.502 108.800 0.032 0.000 3.233 90 G HA2 0.097 4.057 3.960 -0.000 0.000 0.227 90 G HA3 0.097 4.057 3.960 -0.000 0.000 0.227 90 G C 1.433 176.335 174.900 0.004 0.000 1.175 90 G CA 0.444 45.557 45.100 0.021 0.000 0.781 90 G HN 0.519 nan 8.290 nan 0.000 0.542 91 S N 0.679 116.378 115.700 -0.001 0.000 2.400 91 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 91 S C 2.546 177.142 174.600 -0.006 0.000 1.025 91 S CA 1.185 59.377 58.200 -0.013 0.000 0.993 91 S CB -0.246 62.944 63.200 -0.016 0.000 0.808 91 S HN 0.516 nan 8.310 nan 0.000 0.478 92 G N 1.157 109.963 108.800 0.010 0.000 2.418 92 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 92 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 92 G C 1.320 176.224 174.900 0.007 0.000 1.158 92 G CA 0.658 45.767 45.100 0.016 0.000 0.771 92 G HN 0.402 nan 8.290 nan 0.000 0.545 93 L N 0.234 121.458 121.223 0.002 0.000 2.131 93 L HA 0.182 4.522 4.340 -0.000 0.000 0.206 93 L C 2.575 179.421 176.870 -0.040 0.000 1.087 93 L CA 1.526 56.361 54.840 -0.009 0.000 0.767 93 L CB -0.282 41.779 42.059 0.003 0.000 0.917 93 L HN 0.258 nan 8.230 nan 0.000 0.441 94 E N -0.217 119.954 120.200 -0.049 0.000 2.160 94 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 94 E C 2.136 178.651 176.600 -0.140 0.000 0.991 94 E CA 1.357 57.703 56.400 -0.090 0.000 0.810 94 E CB -0.138 29.515 29.700 -0.079 0.000 0.742 94 E HN 0.448 nan 8.360 nan 0.000 0.466 95 A N -0.168 122.598 122.820 -0.091 0.000 1.902 95 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 95 A C 2.480 180.015 177.584 -0.082 0.000 1.181 95 A CA 1.600 53.591 52.037 -0.076 0.000 0.623 95 A CB -0.713 18.302 19.000 0.026 0.000 0.818 95 A HN 0.195 nan 8.150 nan 0.000 0.443 96 V N -0.115 119.764 119.914 -0.059 0.000 2.358 96 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 96 V C 3.062 179.064 176.094 -0.155 0.000 1.047 96 V CA 1.860 64.122 62.300 -0.063 0.000 1.035 96 V CB -1.278 30.524 31.823 -0.035 0.000 0.658 96 V HN 0.617 nan 8.190 nan 0.000 0.452 97 A N -0.710 122.005 122.820 -0.175 0.000 1.883 97 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 97 A C 2.158 179.534 177.584 -0.346 0.000 1.186 97 A CA 2.276 54.168 52.037 -0.241 0.000 0.624 97 A CB -0.645 18.254 19.000 -0.169 0.000 0.822 97 A HN 0.509 nan 8.150 nan 0.000 0.444 98 Q N -0.461 119.108 119.800 -0.386 0.000 2.077 98 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 98 Q C 2.246 177.960 176.000 -0.476 0.000 0.989 98 Q CA 2.253 57.700 55.803 -0.594 0.000 0.853 98 Q CB -0.642 27.415 28.738 -1.135 0.000 0.907 98 Q HN 0.644 nan 8.270 nan 0.000 0.418 99 A N -0.079 122.584 122.820 -0.261 0.000 1.877 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 99 A C 2.245 179.561 177.584 -0.447 0.000 1.186 99 A CA 1.940 53.896 52.037 -0.135 0.000 0.620 99 A CB -1.170 17.869 19.000 0.065 0.000 0.822 99 A HN 0.451 nan 8.150 nan 0.000 0.443 100 A N -0.073 122.452 122.820 -0.492 0.000 1.883 100 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 100 A C 2.231 179.137 177.584 -1.129 0.000 1.186 100 A CA 1.636 53.184 52.037 -0.814 0.000 0.624 100 A CB -0.563 17.884 19.000 -0.922 0.000 0.822 100 A HN 0.548 nan 8.150 nan 0.000 0.444 101 R N -0.597 119.379 120.500 -0.874 0.000 2.127 101 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 101 R C 2.399 178.525 176.300 -0.290 0.000 1.134 101 R CA 1.180 56.978 56.100 -0.502 0.000 0.975 101 R CB -0.473 29.663 30.300 -0.275 0.000 0.865 101 R HN 0.553 nan 8.270 nan 0.000 0.447 102 A N 1.301 123.871 122.820 -0.416 0.000 1.872 102 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 102 A C 2.153 179.525 177.584 -0.355 0.000 1.187 102 A CA 0.959 52.756 52.037 -0.400 0.000 0.614 102 A CB -0.369 18.185 19.000 -0.743 0.000 0.826 102 A HN 0.142 nan 8.150 nan 0.000 0.442 103 I N -1.659 118.624 120.570 -0.479 0.000 2.163 103 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 103 I C 2.394 178.544 176.117 0.056 0.000 1.085 103 I CA 1.161 62.354 61.300 -0.179 0.000 1.347 103 I CB -0.409 37.492 38.000 -0.164 0.000 1.044 103 I HN 0.477 nan 8.210 nan 0.000 0.408 104 W N 0.848 122.098 121.300 -0.084 0.000 2.374 104 W HA -0.071 4.589 4.660 -0.000 0.000 0.288 104 W C 2.610 179.107 176.519 -0.037 0.000 1.218 104 W CA 0.921 58.239 57.345 -0.046 0.000 1.245 104 W CB -1.064 28.373 29.460 -0.039 0.000 1.126 104 W HN 0.122 nan 8.180 nan 0.000 0.545 105 A N -0.250 122.671 122.820 0.168 0.000 2.235 105 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 105 A C 1.771 179.404 177.584 0.080 0.000 1.172 105 A CA 1.004 53.102 52.037 0.102 0.000 0.786 105 A CB -0.962 18.074 19.000 0.060 0.000 0.804 105 A HN 0.520 nan 8.150 nan 0.000 0.479 106 G N -0.347 108.505 108.800 0.087 0.000 2.295 106 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 106 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 106 G C 0.330 175.281 174.900 0.085 0.000 1.055 106 G CA 0.861 46.009 45.100 0.080 0.000 0.922 106 G HN 0.642 nan 8.290 nan 0.000 0.503 107 E N -0.381 119.883 120.200 0.107 0.000 2.115 107 E HA 0.366 4.716 4.350 -0.000 0.000 0.213 107 E C 1.982 178.691 176.600 0.181 0.000 0.936 107 E CA 0.178 56.660 56.400 0.137 0.000 0.947 107 E CB 0.010 29.807 29.700 0.162 0.000 1.169 107 E HN 0.478 nan 8.360 nan 0.000 0.497 108 G N 0.029 109.041 108.800 0.352 0.000 2.557 108 G HA2 0.136 4.096 3.960 -0.000 0.000 0.292 108 G HA3 0.136 4.096 3.960 -0.000 0.000 0.292 108 G C 0.316 175.379 174.900 0.272 0.000 1.237 108 G CA -0.275 44.972 45.100 0.245 0.000 0.978 108 G HN -0.003 nan 8.290 nan 0.000 0.498 109 K N -1.308 119.131 120.400 0.064 0.000 2.399 109 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 109 K C 0.015 176.517 176.600 -0.162 0.000 1.103 109 K CA 0.238 56.529 56.287 0.006 0.000 0.986 109 K CB 1.304 33.824 32.500 0.034 0.000 0.952 109 K HN 0.198 nan 8.250 nan 0.000 0.541 110 V N 2.183 121.950 119.914 -0.246 0.000 2.483 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 110 V C -1.390 174.552 176.094 -0.253 0.000 1.027 110 V CA -0.877 61.257 62.300 -0.276 0.000 0.855 110 V CB 1.201 32.756 31.823 -0.447 0.000 0.995 110 V HN 0.033 nan 8.190 nan 0.000 0.424 111 Y N 3.785 124.023 120.300 -0.105 0.000 2.553 111 Y HA 0.677 5.227 4.550 -0.000 0.000 0.347 111 Y C -0.113 175.766 175.900 -0.036 0.000 1.019 111 Y CA -0.930 57.130 58.100 -0.068 0.000 1.032 111 Y CB 2.246 40.687 38.460 -0.032 0.000 1.284 111 Y HN 0.428 nan 8.280 nan 0.000 0.466 112 I N 1.755 122.390 120.570 0.108 0.000 2.406 112 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 112 I C 0.043 176.226 176.117 0.111 0.000 0.999 112 I CA -0.703 60.640 61.300 0.072 0.000 1.124 112 I CB 1.852 39.847 38.000 -0.007 0.000 1.289 112 I HN 0.793 nan 8.210 nan 0.000 0.441 113 G N 3.891 112.751 108.800 0.100 0.000 2.422 113 G HA2 0.649 4.609 3.960 -0.000 0.000 0.317 113 G HA3 0.649 4.609 3.960 -0.000 0.000 0.317 113 G C -0.574 174.364 174.900 0.064 0.000 1.210 113 G CA -0.213 44.946 45.100 0.099 0.000 0.930 113 G HN 0.677 nan 8.290 nan 0.000 0.468 114 S N 0.804 116.539 115.700 0.059 0.000 2.752 114 S HA 0.944 5.414 4.470 -0.000 0.000 0.284 114 S C -0.314 174.305 174.600 0.032 0.000 1.189 114 S CA -0.335 57.889 58.200 0.039 0.000 0.835 114 S CB 1.772 64.987 63.200 0.024 0.000 1.192 114 S HN 1.813 nan 8.310 nan 0.000 0.506 115 G N -0.985 107.830 108.800 0.025 0.000 2.673 115 G HA2 0.661 4.621 3.960 -0.000 0.000 0.292 115 G HA3 0.661 4.621 3.960 -0.000 0.000 0.292 115 G C -1.969 172.939 174.900 0.014 0.000 1.450 115 G CA -0.208 44.903 45.100 0.018 0.000 0.837 115 G HN 1.503 nan 8.290 nan 0.000 0.505 116 V N -0.406 119.512 119.914 0.006 0.000 3.120 116 V HA 0.908 5.028 4.120 -0.000 0.000 0.303 116 V C -1.878 174.212 176.094 -0.007 0.000 1.238 116 V CA -0.696 61.607 62.300 0.004 0.000 1.008 116 V CB 2.427 34.253 31.823 0.005 0.000 1.064 116 V HN 1.143 nan 8.190 nan 0.000 0.434 117 E N 2.330 122.524 120.200 -0.010 0.000 2.406 117 E HA 0.461 4.811 4.350 -0.000 0.000 0.297 117 E C -1.659 174.932 176.600 -0.016 0.000 0.917 117 E CA 0.018 56.404 56.400 -0.022 0.000 0.795 117 E CB 2.023 31.697 29.700 -0.044 0.000 1.285 117 E HN 0.659 nan 8.360 nan 0.000 0.400 118 S N 5.615 121.307 115.700 -0.013 0.000 2.426 118 S HA 0.290 4.760 4.470 -0.000 0.000 0.236 118 S C 0.803 175.404 174.600 0.002 0.000 1.368 118 S CA -0.422 57.773 58.200 -0.008 0.000 1.154 118 S CB 0.072 63.266 63.200 -0.010 0.000 1.037 118 S HN 0.722 nan 8.310 nan 0.000 0.481 119 M N 1.814 121.429 119.600 0.025 0.000 2.460 119 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 119 M C 2.064 178.466 176.300 0.171 0.000 1.071 119 M CA 0.808 56.152 55.300 0.072 0.000 1.096 119 M CB -0.279 32.367 32.600 0.076 0.000 1.408 119 M HN 0.506 nan 8.290 nan 0.000 0.463 120 S N 0.527 116.263 115.700 0.060 0.000 2.371 120 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 120 S C 1.609 176.169 174.600 -0.066 0.000 1.029 120 S CA 1.049 59.154 58.200 -0.158 0.000 0.978 120 S CB -0.103 62.932 63.200 -0.276 0.000 0.833 120 S HN 0.482 nan 8.310 nan 0.000 0.466 121 R N 1.199 121.676 120.500 -0.037 0.000 2.426 121 R HA 0.368 4.708 4.340 -0.000 0.000 0.263 121 R C 0.145 176.433 176.300 -0.020 0.000 0.961 121 R CA -0.225 55.859 56.100 -0.027 0.000 1.086 121 R CB 0.106 30.393 30.300 -0.021 0.000 1.186 121 R HN 0.220 nan 8.270 nan 0.000 0.537 122 A N 3.377 126.186 122.820 -0.018 0.000 2.524 122 A HA 0.191 4.511 4.320 -0.000 0.000 0.250 122 A C -1.764 175.769 177.584 -0.084 0.000 1.078 122 A CA -1.010 51.006 52.037 -0.035 0.000 0.761 122 A CB -0.016 18.966 19.000 -0.031 0.000 1.012 122 A HN 0.054 nan 8.150 nan 0.000 0.500 123 P HA 0.245 nan 4.420 nan 0.000 0.293 123 P C -0.930 176.325 177.300 -0.075 0.000 1.298 123 P CA -0.025 63.059 63.100 -0.027 0.000 0.757 123 P CB 0.409 32.144 31.700 0.058 0.000 1.262 124 Y N -1.521 118.835 120.300 0.093 0.000 2.420 124 Y HA 0.557 5.107 4.550 -0.000 0.000 0.334 124 Y C 0.488 176.484 175.900 0.160 0.000 1.094 124 Y CA -0.721 57.451 58.100 0.119 0.000 1.126 124 Y CB 1.723 40.231 38.460 0.080 0.000 1.217 124 Y HN 0.362 nan 8.280 nan 0.000 0.462 125 A N 2.333 125.404 122.820 0.419 0.000 2.318 125 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 125 A C -1.532 176.336 177.584 0.472 0.000 1.159 125 A CA -0.640 51.672 52.037 0.459 0.000 0.799 125 A CB 0.596 19.971 19.000 0.623 0.000 1.194 125 A HN 0.495 nan 8.150 nan 0.000 0.479 126 V N 3.593 123.727 119.914 0.366 0.000 2.540 126 V HA 0.429 4.548 4.120 -0.000 0.000 0.302 126 V C -2.281 174.006 176.094 0.321 0.000 1.035 126 V CA -1.589 60.857 62.300 0.243 0.000 0.873 126 V CB 1.377 33.267 31.823 0.112 0.000 0.992 126 V HN 0.867 nan 8.190 nan 0.000 0.428 127 P HA 0.219 nan 4.420 nan 0.000 0.269 127 P C -0.427 176.984 177.300 0.186 0.000 1.209 127 P CA -0.257 63.044 63.100 0.334 0.000 0.776 127 P CB 0.552 32.384 31.700 0.220 0.000 0.876 128 K N 2.799 123.298 120.400 0.164 0.000 2.174 128 K HA 0.342 4.662 4.320 -0.000 0.000 0.275 128 K C -2.083 174.555 176.600 0.064 0.000 1.015 128 K CA -1.431 54.910 56.287 0.090 0.000 0.933 128 K CB 0.097 32.638 32.500 0.068 0.000 1.025 128 K HN 0.377 nan 8.250 nan 0.000 0.463 129 P HA 0.084 nan 4.420 nan 0.000 0.272 129 P C -0.415 176.891 177.300 0.011 0.000 1.223 129 P CA -0.121 62.987 63.100 0.013 0.000 0.784 129 P CB 0.674 32.363 31.700 -0.018 0.000 0.923 130 E N -0.086 120.121 120.200 0.012 0.000 2.490 130 E HA 0.100 4.450 4.350 -0.000 0.000 0.209 130 E C 0.647 177.248 176.600 0.001 0.000 0.971 130 E CA -0.118 56.289 56.400 0.012 0.000 0.988 130 E CB 0.794 30.509 29.700 0.025 0.000 1.029 130 E HN 0.264 nan 8.360 nan 0.000 0.496 131 R N -0.009 120.487 120.500 -0.007 0.000 2.919 131 R HA 0.372 4.712 4.340 -0.000 0.000 0.260 131 R C 0.839 177.107 176.300 -0.053 0.000 1.067 131 R CA -0.049 56.046 56.100 -0.008 0.000 1.003 131 R CB 1.258 31.569 30.300 0.019 0.000 1.192 131 R HN 0.063 nan 8.270 nan 0.000 0.488 132 G N 1.087 109.856 108.800 -0.052 0.000 2.666 132 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 132 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 132 G C 0.005 174.672 174.900 -0.388 0.000 1.294 132 G CA 0.608 45.584 45.100 -0.207 0.000 0.811 132 G HN 0.385 nan 8.290 nan 0.000 0.594 133 F N 2.590 122.544 119.950 0.008 0.000 2.307 133 F HA 0.446 4.973 4.527 -0.000 0.000 0.369 133 F C -1.942 173.861 175.800 0.005 0.000 1.076 133 F CA -2.230 55.773 58.000 0.006 0.000 1.149 133 F CB 1.276 40.279 39.000 0.004 0.000 1.410 133 F HN -0.005 nan 8.300 nan 0.000 0.481 134 P HA 0.255 nan 4.420 nan 0.000 0.273 134 P C -0.220 177.122 177.300 0.070 0.000 1.258 134 P CA -0.151 62.986 63.100 0.063 0.000 0.802 134 P CB 0.591 32.307 31.700 0.026 0.000 1.040 135 T N -3.654 110.926 114.554 0.045 0.000 2.942 135 T HA 0.647 4.997 4.350 -0.000 0.000 0.327 135 T C -0.462 174.249 174.700 0.018 0.000 1.360 135 T CA -0.228 61.892 62.100 0.034 0.000 1.055 135 T CB 1.267 70.156 68.868 0.033 0.000 1.261 135 T HN 0.845 nan 8.240 nan 0.000 0.485 136 G N 2.141 110.946 108.800 0.009 0.000 2.906 136 G HA2 0.042 4.001 3.960 -0.000 0.000 0.686 136 G HA3 0.042 4.001 3.960 -0.000 0.000 0.686 136 G C -0.911 173.982 174.900 -0.011 0.000 1.170 136 G CA -1.137 43.962 45.100 -0.001 0.000 0.775 136 G HN 0.947 nan 8.290 nan 0.000 0.630 137 N N 0.016 118.703 118.700 -0.021 0.000 2.381 137 N HA 0.443 5.183 4.740 -0.000 0.000 0.241 137 N C 0.585 176.065 175.510 -0.050 0.000 1.279 137 N CA 0.250 53.279 53.050 -0.036 0.000 0.896 137 N CB 0.767 39.229 38.487 -0.042 0.000 1.118 137 N HN 0.546 nan 8.380 nan 0.000 0.438 138 L N 0.451 121.632 121.223 -0.070 0.000 2.301 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 138 L C -0.345 176.426 176.870 -0.164 0.000 1.016 138 L CA -1.130 53.651 54.840 -0.099 0.000 0.821 138 L CB 1.947 43.961 42.059 -0.075 0.000 1.346 138 L HN 0.082 nan 8.230 nan 0.000 0.429 139 V N 1.704 121.457 119.914 -0.268 0.000 2.513 139 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 139 V C -0.101 175.686 176.094 -0.511 0.000 1.035 139 V CA -0.387 61.651 62.300 -0.437 0.000 0.889 139 V CB 1.836 33.243 31.823 -0.693 0.000 0.988 139 V HN 0.648 nan 8.190 nan 0.000 0.440 140 M N 5.238 124.623 119.600 -0.359 0.000 2.055 140 M HA 0.451 4.931 4.480 -0.000 0.000 0.346 140 M C -1.288 174.978 176.300 -0.056 0.000 1.074 140 M CA -0.329 54.868 55.300 -0.172 0.000 1.009 140 M CB 0.738 33.237 32.600 -0.168 0.000 1.423 140 M HN 0.554 nan 8.290 nan 0.000 0.410 141 Y N 0.813 121.174 120.300 0.102 0.000 2.359 141 Y HA 0.096 4.645 4.550 -0.000 0.000 0.330 141 Y C 0.550 176.573 175.900 0.206 0.000 1.143 141 Y CA -0.427 57.748 58.100 0.124 0.000 1.318 141 Y CB 0.328 38.826 38.460 0.062 0.000 1.234 141 Y HN 0.495 nan 8.280 nan 0.000 0.522 142 D N 1.707 122.277 120.400 0.282 0.000 2.365 142 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 142 D C 0.947 177.278 176.300 0.051 0.000 1.190 142 D CA -0.311 53.708 54.000 0.031 0.000 0.867 142 D CB 0.728 41.515 40.800 -0.021 0.000 1.050 142 D HN 0.663 nan 8.370 nan 0.000 0.491 143 T N 0.085 114.654 114.554 0.026 0.000 3.139 143 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 143 T C 1.571 176.262 174.700 -0.016 0.000 1.164 143 T CA 0.844 62.963 62.100 0.032 0.000 1.075 143 T CB -0.270 68.618 68.868 0.033 0.000 0.904 143 T HN 0.294 nan 8.240 nan 0.000 0.540 144 T N 1.801 116.329 114.554 -0.044 0.000 2.904 144 T HA 0.234 4.584 4.350 -0.000 0.000 0.267 144 T C 1.067 175.737 174.700 -0.050 0.000 1.059 144 T CA 0.572 62.643 62.100 -0.049 0.000 1.137 144 T CB -0.253 68.579 68.868 -0.060 0.000 0.879 144 T HN 0.393 nan 8.240 nan 0.000 0.467 145 L N -0.722 120.489 121.223 -0.020 0.000 2.928 145 L HA 0.528 4.868 4.340 -0.000 0.000 0.162 145 L C 1.979 178.846 176.870 -0.004 0.000 1.540 145 L CA -0.499 54.344 54.840 0.004 0.000 1.836 145 L CB -0.428 41.661 42.059 0.051 0.000 2.626 145 L HN 0.156 nan 8.230 nan 0.000 0.549 146 G N -1.921 106.893 108.800 0.024 0.000 3.223 146 G HA2 0.096 4.056 3.960 -0.000 0.000 0.198 146 G HA3 0.096 4.056 3.960 -0.000 0.000 0.198 146 G C -1.094 173.794 174.900 -0.019 0.000 1.980 146 G CA -0.597 44.470 45.100 -0.054 0.000 0.828 146 G HN 0.428 nan 8.290 nan 0.000 0.680 147 W N 2.302 123.619 121.300 0.029 0.000 2.257 147 W HA 0.437 5.097 4.660 -0.000 0.000 0.337 147 W C 1.135 177.653 176.519 -0.001 0.000 1.321 147 W CA 0.197 57.551 57.345 0.015 0.000 1.267 147 W CB 0.355 29.830 29.460 0.024 0.000 1.187 147 W HN 0.489 nan 8.180 nan 0.000 0.565 148 R N 1.770 122.402 120.500 0.221 0.000 2.716 148 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 148 R C -0.590 175.598 176.300 -0.187 0.000 1.028 148 R CA -1.247 54.737 56.100 -0.194 0.000 0.883 148 R CB 0.391 30.529 30.300 -0.270 0.000 1.250 148 R HN 0.381 nan 8.270 nan 0.000 0.465 149 F N -0.271 119.139 119.950 -0.899 0.000 3.082 149 F HA -0.214 4.313 4.527 -0.000 0.000 0.272 149 F C 0.293 176.041 175.800 -0.086 0.000 0.936 149 F CA 0.751 58.538 58.000 -0.355 0.000 0.920 149 F CB -1.425 37.423 39.000 -0.252 0.000 0.901 149 F HN 0.320 nan 8.300 nan 0.000 0.695 150 V N 0.435 120.397 119.914 0.080 0.000 2.681 150 V HA -0.169 3.951 4.120 -0.000 0.000 0.306 150 V C 0.888 177.020 176.094 0.063 0.000 1.077 150 V CA 0.258 62.608 62.300 0.083 0.000 1.224 150 V CB 0.464 32.285 31.823 -0.003 0.000 0.879 150 V HN 0.414 nan 8.190 nan 0.000 0.494 151 N N 6.334 125.065 118.700 0.052 0.000 2.434 151 N HA 0.252 4.992 4.740 -0.000 0.000 0.272 151 N C -1.682 173.825 175.510 -0.005 0.000 1.040 151 N CA -2.066 51.010 53.050 0.043 0.000 0.956 151 N CB 2.003 40.528 38.487 0.063 0.000 1.108 151 N HN 0.208 nan 8.380 nan 0.000 0.481 152 P HA -0.144 nan 4.420 nan 0.000 0.215 152 P C 0.879 178.161 177.300 -0.031 0.000 1.157 152 P CA 1.783 64.869 63.100 -0.022 0.000 0.874 152 P CB 0.362 32.058 31.700 -0.007 0.000 0.790 153 K N -1.457 118.935 120.400 -0.012 0.000 2.103 153 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 153 K C 2.097 178.687 176.600 -0.017 0.000 1.048 153 K CA 1.647 57.926 56.287 -0.014 0.000 0.930 153 K CB -0.482 32.022 32.500 0.005 0.000 0.716 153 K HN 0.064 nan 8.250 nan 0.000 0.444 154 M N 0.921 120.521 119.600 0.001 0.000 2.067 154 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 154 M C 2.053 178.318 176.300 -0.058 0.000 1.069 154 M CA 1.686 56.999 55.300 0.022 0.000 1.117 154 M CB -0.271 32.339 32.600 0.017 0.000 1.334 154 M HN -0.009 nan 8.290 nan 0.000 0.407 155 Q N -0.093 119.627 119.800 -0.132 0.000 2.133 155 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 155 Q C 2.080 178.009 176.000 -0.118 0.000 0.991 155 Q CA 2.344 58.047 55.803 -0.167 0.000 0.867 155 Q CB -0.728 27.924 28.738 -0.142 0.000 0.911 155 Q HN 0.702 nan 8.270 nan 0.000 0.417 156 A N -0.157 122.604 122.820 -0.098 0.000 1.929 156 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 156 A C 2.240 179.730 177.584 -0.158 0.000 1.176 156 A CA 0.731 52.706 52.037 -0.104 0.000 0.628 156 A CB -0.452 18.499 19.000 -0.083 0.000 0.816 156 A HN 0.328 nan 8.150 nan 0.000 0.444 157 L N -2.088 119.009 121.223 -0.211 0.000 2.023 157 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 157 L C 0.318 176.783 176.870 -0.674 0.000 1.073 157 L CA 0.810 55.358 54.840 -0.486 0.000 0.745 157 L CB -0.328 41.381 42.059 -0.583 0.000 0.900 157 L HN 0.469 nan 8.230 nan 0.000 0.435 158 Y N -1.705 118.571 120.300 -0.040 0.000 2.576 158 Y HA 0.556 5.105 4.550 -0.000 0.000 0.346 158 Y C 0.745 176.590 175.900 -0.090 0.000 1.018 158 Y CA -0.966 57.114 58.100 -0.034 0.000 1.050 158 Y CB 0.773 39.240 38.460 0.011 0.000 1.280 158 Y HN -0.118 nan 8.280 nan 0.000 0.474 159 G N -0.082 108.754 108.800 0.060 0.000 2.468 159 G HA2 0.399 4.359 3.960 -0.000 0.000 0.264 159 G HA3 0.399 4.359 3.960 -0.000 0.000 0.264 159 G C -0.012 174.737 174.900 -0.252 0.000 1.460 159 G CA 0.015 45.067 45.100 -0.080 0.000 1.060 159 G HN 0.779 nan 8.290 nan 0.000 0.543 160 T N -2.103 112.220 114.554 -0.385 0.000 3.697 160 T HA 0.363 4.713 4.350 -0.000 0.000 0.260 160 T C -0.150 174.398 174.700 -0.254 0.000 0.998 160 T CA -0.390 61.144 62.100 -0.943 0.000 1.128 160 T CB -0.008 68.100 68.868 -1.267 0.000 1.082 160 T HN 0.475 nan 8.240 nan 0.000 0.541 161 E N 2.231 122.466 120.200 0.059 0.000 2.384 161 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 161 E C 0.528 177.286 176.600 0.263 0.000 1.012 161 E CA -0.375 56.098 56.400 0.123 0.000 0.901 161 E CB 0.762 30.498 29.700 0.059 0.000 0.967 161 E HN 0.668 nan 8.360 nan 0.000 0.435 162 S N 3.004 118.804 115.700 0.167 0.000 2.589 162 S HA 0.035 4.505 4.470 -0.000 0.000 0.265 162 S C 1.411 175.958 174.600 -0.088 0.000 1.342 162 S CA -0.668 57.597 58.200 0.108 0.000 1.005 162 S CB 0.727 63.975 63.200 0.080 0.000 0.909 162 S HN 0.479 nan 8.310 nan 0.000 0.555 163 M N 1.666 121.194 119.600 -0.120 0.000 2.082 163 M HA -0.084 4.396 4.480 -0.000 0.000 0.258 163 M C 2.474 178.375 176.300 -0.665 0.000 1.069 163 M CA 2.120 57.301 55.300 -0.199 0.000 1.102 163 M CB -2.324 30.314 32.600 0.063 0.000 1.336 163 M HN 0.987 nan 8.290 nan 0.000 0.404 164 G N 0.024 108.260 108.800 -0.939 0.000 2.440 164 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 164 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 164 G C 1.495 175.687 174.900 -1.179 0.000 1.154 164 G CA 0.897 44.800 45.100 -1.996 0.000 0.767 164 G HN 0.556 nan 8.290 nan 0.000 0.552 165 E N -0.072 119.750 120.200 -0.631 0.000 2.106 165 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 165 E C 2.895 179.333 176.600 -0.271 0.000 0.984 165 E CA 1.405 57.645 56.400 -0.266 0.000 0.806 165 E CB -0.235 29.415 29.700 -0.084 0.000 0.750 165 E HN 0.605 nan 8.360 nan 0.000 0.458 166 T N -0.867 113.497 114.554 -0.316 0.000 2.881 166 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 166 T C 1.997 176.502 174.700 -0.326 0.000 1.068 166 T CA 1.002 62.956 62.100 -0.244 0.000 1.131 166 T CB -0.067 68.682 68.868 -0.199 0.000 0.871 166 T HN 0.129 nan 8.240 nan 0.000 0.479 167 A N 1.681 124.147 122.820 -0.590 0.000 1.898 167 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 167 A C 2.487 179.901 177.584 -0.282 0.000 1.181 167 A CA 1.259 52.945 52.037 -0.585 0.000 0.620 167 A CB -0.511 17.786 19.000 -1.171 0.000 0.819 167 A HN 0.447 nan 8.150 nan 0.000 0.442 168 E N 0.665 120.728 120.200 -0.227 0.000 2.051 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 168 E C 1.738 178.301 176.600 -0.062 0.000 0.991 168 E CA 1.071 57.420 56.400 -0.085 0.000 0.799 168 E CB -0.482 29.200 29.700 -0.031 0.000 0.748 168 E HN 0.566 nan 8.360 nan 0.000 0.449 169 N N 0.811 119.465 118.700 -0.077 0.000 2.137 169 N HA -0.149 4.590 4.740 -0.000 0.000 0.190 169 N C 2.084 177.583 175.510 -0.017 0.000 1.017 169 N CA 0.738 53.761 53.050 -0.043 0.000 0.859 169 N CB -0.267 38.192 38.487 -0.047 0.000 1.002 169 N HN 0.203 nan 8.380 nan 0.000 0.428 170 L N 0.663 121.872 121.223 -0.024 0.000 2.023 170 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 170 L C 2.512 179.442 176.870 0.100 0.000 1.073 170 L CA 0.884 55.762 54.840 0.063 0.000 0.745 170 L CB -0.570 41.480 42.059 -0.016 0.000 0.900 170 L HN 0.083 nan 8.230 nan 0.000 0.435 171 A N -0.018 122.812 122.820 0.016 0.000 1.903 171 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 171 A C 2.199 179.811 177.584 0.046 0.000 1.191 171 A CA 2.329 54.381 52.037 0.026 0.000 0.638 171 A CB -0.678 18.324 19.000 0.004 0.000 0.823 171 A HN 0.515 nan 8.150 nan 0.000 0.451 172 E N -0.897 119.317 120.200 0.023 0.000 2.017 172 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 172 E C 2.102 178.700 176.600 -0.005 0.000 0.997 172 E CA 1.507 57.912 56.400 0.008 0.000 0.804 172 E CB -0.258 29.439 29.700 -0.005 0.000 0.757 172 E HN 0.645 nan 8.360 nan 0.000 0.448 173 M N -0.459 119.132 119.600 -0.014 0.000 2.106 173 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 173 M C 1.191 177.355 176.300 -0.228 0.000 1.068 173 M CA 1.748 56.976 55.300 -0.120 0.000 1.100 173 M CB -0.081 32.436 32.600 -0.138 0.000 1.351 173 M HN 0.199 nan 8.290 nan 0.000 0.404 174 Y N -0.252 120.020 120.300 -0.046 0.000 2.462 174 Y HA 0.329 4.879 4.550 -0.000 0.000 0.261 174 Y C 1.326 177.206 175.900 -0.034 0.000 1.146 174 Y CA 0.429 58.502 58.100 -0.044 0.000 1.283 174 Y CB 0.188 38.612 38.460 -0.061 0.000 1.090 174 Y HN 0.489 nan 8.280 nan 0.000 0.526 175 G N 1.728 110.581 108.800 0.088 0.000 2.298 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 175 G C -0.186 174.749 174.900 0.059 0.000 1.075 175 G CA -0.073 45.058 45.100 0.052 0.000 0.960 175 G HN 0.356 nan 8.290 nan 0.000 0.502 176 I N 1.053 121.658 120.570 0.058 0.000 2.291 176 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 176 I C 1.421 177.555 176.117 0.027 0.000 1.064 176 I CA -0.683 60.636 61.300 0.032 0.000 1.269 176 I CB 0.445 38.444 38.000 -0.001 0.000 1.418 176 I HN 0.187 nan 8.210 nan 0.000 0.485 177 R N 3.568 124.086 120.500 0.031 0.000 2.827 177 R HA 0.039 4.379 4.340 -0.000 0.000 0.269 177 R C 1.339 177.662 176.300 0.039 0.000 1.048 177 R CA -0.465 55.655 56.100 0.034 0.000 1.173 177 R CB 0.599 30.920 30.300 0.034 0.000 1.070 177 R HN 0.478 nan 8.270 nan 0.000 0.498 178 R N 1.795 122.320 120.500 0.041 0.000 2.070 178 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 178 R C 1.782 178.116 176.300 0.057 0.000 1.137 178 R CA 2.198 58.328 56.100 0.050 0.000 0.945 178 R CB -0.416 29.911 30.300 0.045 0.000 0.845 178 R HN 0.726 nan 8.270 nan 0.000 0.430 179 E N 0.789 121.019 120.200 0.051 0.000 2.097 179 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 179 E C 1.773 178.415 176.600 0.069 0.000 1.000 179 E CA 1.655 58.088 56.400 0.055 0.000 0.804 179 E CB -0.561 29.166 29.700 0.046 0.000 0.740 179 E HN 0.640 nan 8.360 nan 0.000 0.454 180 E N 0.810 121.050 120.200 0.067 0.000 2.072 180 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 180 E C 2.273 178.942 176.600 0.114 0.000 0.985 180 E CA 0.902 57.352 56.400 0.083 0.000 0.801 180 E CB 0.074 29.812 29.700 0.062 0.000 0.750 180 E HN 0.376 nan 8.360 nan 0.000 0.452 181 Q N 0.281 120.132 119.800 0.086 0.000 2.084 181 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 181 Q C 1.837 177.935 176.000 0.164 0.000 0.978 181 Q CA 1.369 57.228 55.803 0.093 0.000 0.844 181 Q CB -0.021 28.753 28.738 0.060 0.000 0.898 181 Q HN 0.288 nan 8.270 nan 0.000 0.426 182 D N 0.226 120.706 120.400 0.133 0.000 2.144 182 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 182 D C 1.829 178.218 176.300 0.148 0.000 0.978 182 D CA 0.796 54.877 54.000 0.135 0.000 0.833 182 D CB -0.107 40.750 40.800 0.095 0.000 0.961 182 D HN 0.151 nan 8.370 nan 0.000 0.470 183 R N -0.264 120.320 120.500 0.139 0.000 2.081 183 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 183 R C 2.265 178.656 176.300 0.151 0.000 1.131 183 R CA 0.849 57.022 56.100 0.121 0.000 0.960 183 R CB -0.373 29.990 30.300 0.105 0.000 0.856 183 R HN 0.105 nan 8.270 nan 0.000 0.436 184 F N 0.865 120.843 119.950 0.047 0.000 2.134 184 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 184 F C 2.021 177.852 175.800 0.052 0.000 1.097 184 F CA 1.501 59.527 58.000 0.043 0.000 1.264 184 F CB -0.463 38.557 39.000 0.033 0.000 1.001 184 F HN 0.081 nan 8.300 nan 0.000 0.479 185 A N 0.417 123.458 122.820 0.368 0.000 1.902 185 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 185 A C 2.106 179.793 177.584 0.171 0.000 1.181 185 A CA 1.579 53.775 52.037 0.266 0.000 0.623 185 A CB -1.295 17.865 19.000 0.267 0.000 0.818 185 A HN 0.507 nan 8.150 nan 0.000 0.443 186 L N -0.087 121.223 121.223 0.144 0.000 2.043 186 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 186 L C 2.215 179.129 176.870 0.074 0.000 1.075 186 L CA 1.788 56.699 54.840 0.119 0.000 0.752 186 L CB -0.585 41.520 42.059 0.076 0.000 0.891 186 L HN 0.408 nan 8.230 nan 0.000 0.432 187 L N -1.367 119.845 121.223 -0.019 0.000 2.093 187 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 187 L C 2.684 179.496 176.870 -0.098 0.000 1.085 187 L CA 1.412 56.205 54.840 -0.078 0.000 0.755 187 L CB -0.726 41.232 42.059 -0.168 0.000 0.904 187 L HN 0.365 nan 8.230 nan 0.000 0.435 188 S N -1.178 114.421 115.700 -0.168 0.000 2.370 188 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 188 S C 2.022 176.574 174.600 -0.080 0.000 1.033 188 S CA 1.180 59.281 58.200 -0.165 0.000 1.011 188 S CB -0.250 62.838 63.200 -0.187 0.000 0.852 188 S HN 0.440 nan 8.310 nan 0.000 0.457 189 H N 0.999 120.073 119.070 0.007 0.000 2.326 189 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 189 H C 2.452 177.809 175.328 0.048 0.000 1.081 189 H CA 1.711 57.784 56.048 0.040 0.000 1.334 189 H CB -0.476 29.308 29.762 0.036 0.000 1.385 189 H HN 0.590 nan 8.280 nan 0.000 0.504 190 Q N 0.815 120.706 119.800 0.153 0.000 2.061 190 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 190 Q C 2.261 178.306 176.000 0.076 0.000 0.984 190 Q CA 1.276 57.136 55.803 0.094 0.000 0.846 190 Q CB -0.035 28.736 28.738 0.054 0.000 0.902 190 Q HN 0.413 nan 8.270 nan 0.000 0.421 191 K N 0.326 120.752 120.400 0.044 0.000 2.097 191 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 191 K C 2.143 178.790 176.600 0.077 0.000 1.050 191 K CA 1.072 57.375 56.287 0.027 0.000 0.938 191 K CB -0.146 32.344 32.500 -0.016 0.000 0.718 191 K HN 0.145 nan 8.250 nan 0.000 0.442 192 A N 1.080 123.979 122.820 0.133 0.000 1.873 192 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 192 A C 2.375 180.178 177.584 0.366 0.000 1.186 192 A CA 1.287 53.486 52.037 0.270 0.000 0.616 192 A CB -0.624 18.512 19.000 0.226 0.000 0.823 192 A HN 0.058 nan 8.150 nan 0.000 0.442 193 V N 0.169 120.247 119.914 0.274 0.000 2.407 193 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 193 V C 2.647 178.879 176.094 0.229 0.000 1.055 193 V CA 2.280 64.738 62.300 0.263 0.000 1.049 193 V CB -0.845 31.081 31.823 0.171 0.000 0.662 193 V HN 0.668 nan 8.190 nan 0.000 0.455 194 R N 0.249 120.839 120.500 0.150 0.000 2.075 194 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 194 R C 2.315 178.656 176.300 0.068 0.000 1.126 194 R CA 1.539 57.693 56.100 0.091 0.000 0.963 194 R CB -0.408 29.918 30.300 0.043 0.000 0.858 194 R HN 0.469 nan 8.270 nan 0.000 0.435 195 A N 0.226 123.066 122.820 0.033 0.000 1.877 195 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 195 A C 1.922 179.464 177.584 -0.070 0.000 1.186 195 A CA 1.271 53.206 52.037 -0.169 0.000 0.620 195 A CB -1.047 17.677 19.000 -0.460 0.000 0.822 195 A HN 0.592 nan 8.150 nan 0.000 0.443 196 W N -0.277 121.141 121.300 0.196 0.000 2.353 196 W HA -0.162 4.498 4.660 -0.000 0.000 0.319 196 W C 2.389 178.974 176.519 0.109 0.000 1.207 196 W CA 1.570 59.077 57.345 0.270 0.000 1.291 196 W CB -0.217 29.391 29.460 0.246 0.000 1.159 196 W HN 0.519 nan 8.180 nan 0.000 0.478 197 E N 0.432 120.849 120.200 0.362 0.000 2.147 197 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 197 E C 1.262 177.940 176.600 0.130 0.000 1.005 197 E CA 1.730 58.249 56.400 0.198 0.000 0.810 197 E CB -0.170 29.614 29.700 0.141 0.000 0.736 197 E HN 0.361 nan 8.360 nan 0.000 0.460 198 E N -1.496 118.758 120.200 0.089 0.000 2.465 198 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 198 E C 0.637 177.240 176.600 0.006 0.000 1.053 198 E CA 0.274 56.692 56.400 0.029 0.000 0.869 198 E CB 0.668 30.362 29.700 -0.009 0.000 0.977 198 E HN 0.454 nan 8.360 nan 0.000 0.483 199 G N 1.982 110.808 108.800 0.044 0.000 2.153 199 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 199 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 199 G C 0.886 175.726 174.900 -0.101 0.000 0.994 199 G CA 0.440 45.552 45.100 0.021 0.000 0.698 199 G HN 0.287 nan 8.290 nan 0.000 0.521 200 R N -1.264 119.085 120.500 -0.252 0.000 2.235 200 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 200 R C 1.549 177.523 176.300 -0.543 0.000 1.059 200 R CA 0.980 56.838 56.100 -0.403 0.000 0.997 200 R CB -0.157 29.820 30.300 -0.537 0.000 0.884 200 R HN 0.440 nan 8.270 nan 0.000 0.462 201 F N 0.270 119.959 119.950 -0.434 0.000 2.746 201 F HA 0.097 4.624 4.527 -0.000 0.000 0.297 201 F C 2.359 177.913 175.800 -0.409 0.000 1.113 201 F CA 0.085 57.697 58.000 -0.646 0.000 1.367 201 F CB -0.144 37.943 39.000 -1.520 0.000 1.111 201 F HN -0.037 nan 8.300 nan 0.000 0.590 202 Q N 0.572 120.338 119.800 -0.056 0.000 2.135 202 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 202 Q C 1.282 177.278 176.000 -0.007 0.000 0.981 202 Q CA 1.893 57.718 55.803 0.036 0.000 0.856 202 Q CB 0.013 28.787 28.738 0.061 0.000 0.902 202 Q HN 0.340 nan 8.270 nan 0.000 0.425 203 D N 0.098 120.457 120.400 -0.068 0.000 2.091 203 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 203 D C 1.748 177.924 176.300 -0.208 0.000 0.980 203 D CA 1.576 55.533 54.000 -0.071 0.000 0.831 203 D CB -0.225 40.588 40.800 0.021 0.000 0.987 203 D HN 0.585 nan 8.370 nan 0.000 0.460 204 E N 0.882 120.791 120.200 -0.484 0.000 2.208 204 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 204 E C 0.532 177.042 176.600 -0.150 0.000 0.988 204 E CA 0.372 56.479 56.400 -0.489 0.000 0.828 204 E CB 0.169 29.510 29.700 -0.598 0.000 0.763 204 E HN -0.054 nan 8.360 nan 0.000 0.478 205 V N 2.793 122.659 119.914 -0.079 0.000 2.498 205 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 205 V C 0.087 176.210 176.094 0.048 0.000 1.048 205 V CA -0.640 61.667 62.300 0.012 0.000 0.967 205 V CB 1.384 33.263 31.823 0.094 0.000 0.988 205 V HN 0.282 nan 8.190 nan 0.000 0.473 206 V N 3.992 123.934 119.914 0.047 0.000 2.407 206 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 206 V C -2.643 173.467 176.094 0.026 0.000 1.018 206 V CA -2.734 59.595 62.300 0.048 0.000 0.842 206 V CB 1.255 33.113 31.823 0.058 0.000 0.996 206 V HN 0.679 nan 8.190 nan 0.000 0.426 207 P HA 0.162 nan 4.420 nan 0.000 0.265 207 P C -0.548 176.690 177.300 -0.102 0.000 1.187 207 P CA 0.264 63.351 63.100 -0.022 0.000 0.766 207 P CB 0.776 32.473 31.700 -0.004 0.000 0.820 208 V N 5.926 125.746 119.914 -0.157 0.000 2.409 208 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 208 V C -2.062 173.902 176.094 -0.217 0.000 1.020 208 V CA -1.936 60.172 62.300 -0.321 0.000 0.848 208 V CB 1.769 33.412 31.823 -0.299 0.000 0.990 208 V HN 0.547 nan 8.190 nan 0.000 0.430 209 P HA 0.229 nan 4.420 nan 0.000 0.281 209 P C -0.725 176.545 177.300 -0.049 0.000 1.286 209 P CA 0.013 63.070 63.100 -0.072 0.000 0.772 209 P CB 1.428 33.129 31.700 0.003 0.000 0.862 210 V N 5.569 125.458 119.914 -0.041 0.000 2.435 210 V HA 0.253 4.372 4.120 -0.000 0.000 0.290 210 V C 0.696 176.782 176.094 -0.012 0.000 1.030 210 V CA -0.610 61.674 62.300 -0.027 0.000 0.881 210 V CB 1.640 33.441 31.823 -0.037 0.000 0.983 210 V HN 0.401 nan 8.190 nan 0.000 0.445 211 K N 4.440 124.838 120.400 -0.002 0.000 2.262 211 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 211 K C -0.106 176.491 176.600 -0.005 0.000 1.066 211 K CA -0.446 55.841 56.287 0.000 0.000 0.901 211 K CB 1.297 33.802 32.500 0.008 0.000 1.089 211 K HN 0.497 nan 8.250 nan 0.000 0.476 212 R N 2.796 123.291 120.500 -0.008 0.000 2.423 212 R HA 0.175 4.515 4.340 -0.000 0.000 0.293 212 R C 0.428 176.724 176.300 -0.006 0.000 1.196 212 R CA 0.365 56.459 56.100 -0.010 0.000 1.262 212 R CB -0.003 30.289 30.300 -0.014 0.000 1.116 212 R HN 0.928 nan 8.270 nan 0.000 0.566 213 G N 4.009 112.807 108.800 -0.004 0.000 2.720 213 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.293 213 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.293 213 G C 0.598 175.498 174.900 -0.001 0.000 1.256 213 G CA 0.431 45.530 45.100 -0.003 0.000 0.974 213 G HN 0.542 nan 8.290 nan 0.000 0.551 214 K N 1.256 121.655 120.400 -0.001 0.000 2.276 214 K HA 0.301 4.621 4.320 -0.000 0.000 0.198 214 K C 0.537 177.137 176.600 0.000 0.000 1.052 214 K CA 0.802 57.089 56.287 0.000 0.000 0.984 214 K CB 0.381 32.881 32.500 -0.000 0.000 0.836 214 K HN 0.487 nan 8.250 nan 0.000 0.490 215 E N 1.832 122.031 120.200 -0.002 0.000 2.212 215 E HA 0.279 4.629 4.350 -0.000 0.000 0.270 215 E C -0.550 176.049 176.600 -0.003 0.000 0.956 215 E CA -0.420 55.979 56.400 -0.002 0.000 0.825 215 E CB 1.671 31.369 29.700 -0.004 0.000 1.167 215 E HN 0.111 nan 8.360 nan 0.000 0.400 216 E N 1.481 121.680 120.200 -0.001 0.000 2.277 216 E HA 0.454 4.803 4.350 -0.000 0.000 0.274 216 E C -0.058 176.536 176.600 -0.009 0.000 1.022 216 E CA -0.415 55.983 56.400 -0.003 0.000 0.853 216 E CB 1.499 31.201 29.700 0.004 0.000 1.086 216 E HN 0.313 nan 8.360 nan 0.000 0.397 217 I N 2.002 122.563 120.570 -0.016 0.000 2.646 217 I HA 0.240 4.410 4.170 -0.000 0.000 0.299 217 I C -0.947 175.151 176.117 -0.031 0.000 1.036 217 I CA -1.087 60.199 61.300 -0.024 0.000 1.074 217 I CB 1.714 39.697 38.000 -0.029 0.000 1.258 217 I HN 0.217 nan 8.210 nan 0.000 0.430 218 L N 6.212 127.414 121.223 -0.034 0.000 2.295 218 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 218 L C -0.562 176.276 176.870 -0.055 0.000 1.018 218 L CA -0.417 54.398 54.840 -0.042 0.000 0.841 218 L CB 1.348 43.390 42.059 -0.028 0.000 1.218 218 L HN 0.241 nan 8.230 nan 0.000 0.424 219 V N 5.357 125.230 119.914 -0.068 0.000 2.455 219 V HA 0.228 4.348 4.120 -0.000 0.000 0.273 219 V C 0.773 176.824 176.094 -0.071 0.000 1.045 219 V CA -0.122 62.132 62.300 -0.077 0.000 0.976 219 V CB 0.605 32.381 31.823 -0.079 0.000 0.993 219 V HN 0.882 nan 8.190 nan 0.000 0.475 220 E N 3.391 123.541 120.200 -0.084 0.000 2.921 220 E HA 0.332 4.682 4.350 -0.000 0.000 0.203 220 E C -0.162 176.367 176.600 -0.117 0.000 0.975 220 E CA -0.395 55.975 56.400 -0.050 0.000 1.225 220 E CB 0.866 30.555 29.700 -0.019 0.000 1.048 220 E HN 0.682 nan 8.360 nan 0.000 0.477 221 Q N 1.172 120.818 119.800 -0.257 0.000 2.353 221 Q HA 0.161 4.501 4.340 -0.000 0.000 0.275 221 Q C -1.579 174.181 176.000 -0.400 0.000 1.029 221 Q CA -0.810 54.591 55.803 -0.670 0.000 0.848 221 Q CB 2.063 30.219 28.738 -0.970 0.000 1.390 221 Q HN 0.138 nan 8.270 nan 0.000 0.401 222 D N 2.664 122.913 120.400 -0.251 0.000 2.487 222 D HA -0.073 4.567 4.640 -0.000 0.000 0.243 222 D C 0.649 176.850 176.300 -0.166 0.000 1.154 222 D CA 0.651 54.611 54.000 -0.066 0.000 0.876 222 D CB 0.842 41.717 40.800 0.125 0.000 1.161 222 D HN 0.614 nan 8.370 nan 0.000 0.478 223 E N 1.222 121.361 120.200 -0.102 0.000 2.437 223 E HA 0.107 4.457 4.350 -0.000 0.000 0.189 223 E C 1.352 177.933 176.600 -0.031 0.000 1.054 223 E CA -0.223 56.122 56.400 -0.092 0.000 0.874 223 E CB 0.146 29.800 29.700 -0.076 0.000 1.011 223 E HN 0.456 nan 8.360 nan 0.000 0.474 224 G N 1.803 110.603 108.800 0.000 0.000 2.417 224 G HA2 0.012 3.972 3.960 -0.000 0.000 0.212 224 G HA3 0.012 3.972 3.960 -0.000 0.000 0.212 224 G C -1.574 173.401 174.900 0.126 0.000 1.187 224 G CA -0.112 45.020 45.100 0.053 0.000 0.804 224 G HN 0.257 nan 8.290 nan 0.000 0.534 225 P HA 0.183 nan 4.420 nan 0.000 0.264 225 P C -0.424 177.000 177.300 0.206 0.000 1.183 225 P CA 0.596 63.855 63.100 0.265 0.000 0.763 225 P CB 0.515 32.349 31.700 0.223 0.000 0.807 226 R N 2.417 123.051 120.500 0.224 0.000 2.476 226 R HA 0.306 4.646 4.340 -0.000 0.000 0.305 226 R C 1.298 177.584 176.300 -0.023 0.000 0.965 226 R CA -0.749 55.351 56.100 0.000 0.000 0.867 226 R CB 1.673 31.896 30.300 -0.128 0.000 1.176 226 R HN 0.398 nan 8.270 nan 0.000 0.447 227 R N 2.260 122.760 120.500 0.000 0.000 2.115 227 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 227 R C 1.010 177.296 176.300 -0.023 0.000 1.111 227 R CA 2.137 58.242 56.100 0.007 0.000 0.976 227 R CB 0.098 30.406 30.300 0.013 0.000 0.870 227 R HN 0.715 nan 8.270 nan 0.000 0.445 228 D N 0.032 120.406 120.400 -0.044 0.000 2.363 228 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 228 D C -0.399 175.857 176.300 -0.074 0.000 1.020 228 D CA 0.303 54.275 54.000 -0.048 0.000 0.892 228 D CB -0.274 40.500 40.800 -0.042 0.000 0.900 228 D HN 0.004 nan 8.370 nan 0.000 0.531 229 T N 0.957 115.433 114.554 -0.129 0.000 2.871 229 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 229 T C 0.240 174.895 174.700 -0.076 0.000 0.998 229 T CA 0.134 62.128 62.100 -0.176 0.000 1.162 229 T CB 0.788 69.448 68.868 -0.348 0.000 0.947 229 T HN 0.263 nan 8.240 nan 0.000 0.536 230 S N 2.891 118.561 115.700 -0.050 0.000 2.599 230 S HA 0.448 4.918 4.470 -0.000 0.000 0.294 230 S C 0.675 175.276 174.600 0.002 0.000 1.094 230 S CA -0.981 57.210 58.200 -0.016 0.000 0.931 230 S CB 1.307 64.499 63.200 -0.013 0.000 1.093 230 S HN 0.395 nan 8.310 nan 0.000 0.488 231 L N 2.412 123.644 121.223 0.015 0.000 2.376 231 L HA 0.242 4.582 4.340 -0.000 0.000 0.219 231 L C 1.887 178.771 176.870 0.023 0.000 1.133 231 L CA 1.808 56.664 54.840 0.027 0.000 0.816 231 L CB -1.134 40.943 42.059 0.030 0.000 0.933 231 L HN 0.889 nan 8.230 nan 0.000 0.449 232 E N -1.014 119.194 120.200 0.015 0.000 2.086 232 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 232 E C 1.993 178.600 176.600 0.011 0.000 0.975 232 E CA 0.738 57.146 56.400 0.013 0.000 0.813 232 E CB -0.026 29.679 29.700 0.009 0.000 0.768 232 E HN 0.416 nan 8.360 nan 0.000 0.457 233 K N 0.646 121.049 120.400 0.004 0.000 2.057 233 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 233 K C 1.954 178.559 176.600 0.009 0.000 1.049 233 K CA 0.775 57.062 56.287 0.001 0.000 0.931 233 K CB -0.095 32.397 32.500 -0.012 0.000 0.714 233 K HN 0.031 nan 8.250 nan 0.000 0.440 234 L N 0.999 122.232 121.223 0.016 0.000 2.127 234 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 234 L C 2.333 179.226 176.870 0.039 0.000 1.089 234 L CA 1.671 56.532 54.840 0.035 0.000 0.757 234 L CB -1.315 40.776 42.059 0.053 0.000 0.899 234 L HN 0.187 nan 8.230 nan 0.000 0.434 235 A N -1.258 121.581 122.820 0.032 0.000 2.119 235 A HA 0.130 4.449 4.320 -0.000 0.000 0.216 235 A C 2.319 179.917 177.584 0.024 0.000 1.152 235 A CA 1.025 53.081 52.037 0.032 0.000 0.708 235 A CB -0.342 18.675 19.000 0.029 0.000 0.805 235 A HN 0.344 nan 8.150 nan 0.000 0.460 236 A N -0.300 122.531 122.820 0.018 0.000 2.123 236 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 236 A C 0.959 178.550 177.584 0.011 0.000 1.152 236 A CA -0.083 51.961 52.037 0.012 0.000 0.728 236 A CB -0.428 18.577 19.000 0.008 0.000 0.814 236 A HN 0.459 nan 8.150 nan 0.000 0.464 237 L N 0.035 121.267 121.223 0.014 0.000 2.467 237 L HA 0.253 4.592 4.340 -0.000 0.000 0.270 237 L C 0.726 177.601 176.870 0.008 0.000 1.205 237 L CA -0.272 54.574 54.840 0.010 0.000 0.828 237 L CB 0.211 42.280 42.059 0.017 0.000 1.101 237 L HN 0.222 nan 8.230 nan 0.000 0.479 238 R N 1.384 121.882 120.500 -0.004 0.000 2.486 238 R HA 0.388 4.728 4.340 -0.000 0.000 0.286 238 R C -2.265 174.024 176.300 -0.018 0.000 0.999 238 R CA -1.723 54.372 56.100 -0.008 0.000 0.993 238 R CB 1.049 31.339 30.300 -0.015 0.000 1.084 238 R HN 0.343 nan 8.270 nan 0.000 0.487 239 P HA -0.078 nan 4.420 nan 0.000 0.267 239 P C -0.093 177.159 177.300 -0.079 0.000 1.201 239 P CA 0.169 63.265 63.100 -0.007 0.000 0.775 239 P CB 0.619 32.331 31.700 0.021 0.000 0.854 240 V N 0.600 120.401 119.914 -0.188 0.000 3.604 240 V HA 0.121 4.241 4.120 -0.000 0.000 0.277 240 V C 0.656 176.423 176.094 -0.545 0.000 1.399 240 V CA 0.850 62.891 62.300 -0.432 0.000 1.034 240 V CB -0.587 30.814 31.823 -0.703 0.000 0.824 240 V HN 0.477 nan 8.190 nan 0.000 0.439 241 F N 0.197 120.175 119.950 0.046 0.000 2.740 241 F HA 0.481 5.008 4.527 -0.000 0.000 0.304 241 F C 1.061 176.872 175.800 0.018 0.000 1.098 241 F CA -0.287 57.733 58.000 0.034 0.000 1.258 241 F CB 0.583 39.597 39.000 0.023 0.000 1.061 241 F HN -0.080 nan 8.300 nan 0.000 0.598 242 R N 1.262 121.857 120.500 0.159 0.000 2.510 242 R HA 0.168 4.508 4.340 -0.000 0.000 0.287 242 R C -0.718 175.615 176.300 0.056 0.000 1.084 242 R CA -0.502 55.656 56.100 0.096 0.000 0.934 242 R CB 1.254 31.607 30.300 0.088 0.000 1.201 242 R HN 0.107 nan 8.270 nan 0.000 0.431 243 E N 2.791 123.014 120.200 0.038 0.000 2.652 243 E HA -0.010 4.340 4.350 -0.000 0.000 0.255 243 E C 0.516 177.131 176.600 0.024 0.000 0.952 243 E CA 1.589 58.003 56.400 0.024 0.000 0.947 243 E CB 0.260 29.971 29.700 0.019 0.000 0.912 243 E HN 0.854 nan 8.360 nan 0.000 0.489 244 G N 3.034 111.846 108.800 0.021 0.000 2.198 244 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 244 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 244 G C 0.458 175.374 174.900 0.028 0.000 1.025 244 G CA 0.143 45.256 45.100 0.021 0.000 0.769 244 G HN 0.878 nan 8.290 nan 0.000 0.507 245 G N -1.766 107.056 108.800 0.037 0.000 2.494 245 G HA2 0.562 4.522 3.960 -0.000 0.000 0.270 245 G HA3 0.562 4.522 3.960 -0.000 0.000 0.270 245 G C 0.880 175.812 174.900 0.053 0.000 1.423 245 G CA 1.062 46.193 45.100 0.051 0.000 1.055 245 G HN 0.544 nan 8.290 nan 0.000 0.536 246 T N -1.167 113.429 114.554 0.069 0.000 3.010 246 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 246 T C 0.670 175.432 174.700 0.103 0.000 0.963 246 T CA -0.130 62.012 62.100 0.070 0.000 0.952 246 T CB 0.379 69.280 68.868 0.055 0.000 1.182 246 T HN 0.170 nan 8.240 nan 0.000 0.495 247 V N 4.528 124.533 119.914 0.152 0.000 2.470 247 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 247 V C 0.760 176.988 176.094 0.223 0.000 1.040 247 V CA -0.194 62.254 62.300 0.247 0.000 1.008 247 V CB 0.337 32.391 31.823 0.385 0.000 0.990 247 V HN 0.569 nan 8.190 nan 0.000 0.477 248 T N 2.195 116.855 114.554 0.177 0.000 2.950 248 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 248 T C 1.123 175.887 174.700 0.108 0.000 1.035 248 T CA -0.118 62.035 62.100 0.089 0.000 1.028 248 T CB 2.005 70.913 68.868 0.065 0.000 1.109 248 T HN 0.634 nan 8.240 nan 0.000 0.514 249 A N 0.590 123.428 122.820 0.030 0.000 2.070 249 A HA 0.204 4.524 4.320 -0.000 0.000 0.220 249 A C 2.224 179.853 177.584 0.076 0.000 1.159 249 A CA 1.653 53.716 52.037 0.042 0.000 0.656 249 A CB -1.415 17.581 19.000 -0.006 0.000 0.800 249 A HN 1.114 nan 8.150 nan 0.000 0.453 250 G N 0.548 109.397 108.800 0.081 0.000 2.453 250 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 250 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 250 G C 0.825 175.808 174.900 0.138 0.000 1.147 250 G CA 0.785 45.946 45.100 0.102 0.000 0.802 250 G HN 0.762 nan 8.290 nan 0.000 0.535 251 N N 0.222 119.007 118.700 0.142 0.000 2.380 251 N HA 0.229 4.969 4.740 -0.000 0.000 0.255 251 N C -0.215 175.383 175.510 0.147 0.000 1.158 251 N CA -0.108 53.039 53.050 0.161 0.000 0.878 251 N CB 0.487 39.069 38.487 0.159 0.000 1.138 251 N HN 0.167 nan 8.380 nan 0.000 0.509 252 S N -1.691 114.064 115.700 0.092 0.000 2.588 252 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 252 S C -0.356 174.169 174.600 -0.125 0.000 1.130 252 S CA -0.929 57.224 58.200 -0.079 0.000 0.855 252 S CB 1.015 64.214 63.200 -0.003 0.000 1.116 252 S HN 0.274 nan 8.310 nan 0.000 0.472 253 S N 1.392 116.928 115.700 -0.274 0.000 2.584 253 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 253 S C -2.137 172.420 174.600 -0.072 0.000 1.346 253 S CA -0.612 57.508 58.200 -0.133 0.000 1.018 253 S CB -0.317 62.814 63.200 -0.116 0.000 0.899 253 S HN 0.739 nan 8.310 nan 0.000 0.542 254 P HA 0.500 nan 4.420 nan 0.000 0.310 254 P C -0.976 176.325 177.300 0.002 0.000 1.309 254 P CA -0.961 62.145 63.100 0.009 0.000 0.769 254 P CB 0.630 32.350 31.700 0.033 0.000 1.327 255 L N 0.632 121.854 121.223 -0.002 0.000 2.295 255 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 255 L C 0.164 177.061 176.870 0.046 0.000 1.035 255 L CA -0.368 54.460 54.840 -0.020 0.000 0.806 255 L CB 0.771 42.775 42.059 -0.093 0.000 1.214 255 L HN 0.414 nan 8.230 nan 0.000 0.426 256 N N 0.628 119.344 118.700 0.026 0.000 2.774 256 N HA 0.492 5.232 4.740 -0.000 0.000 0.264 256 N C -1.758 173.763 175.510 0.020 0.000 1.415 256 N CA -0.948 52.125 53.050 0.038 0.000 0.815 256 N CB 1.555 40.057 38.487 0.026 0.000 1.514 256 N HN 0.404 nan 8.380 nan 0.000 0.523 257 D N -0.752 119.653 120.400 0.009 0.000 2.269 257 D HA 0.760 5.400 4.640 -0.000 0.000 0.244 257 D C -0.118 176.179 176.300 -0.004 0.000 0.992 257 D CA -0.217 53.781 54.000 -0.004 0.000 0.894 257 D CB 1.899 42.689 40.800 -0.017 0.000 1.248 257 D HN 0.669 nan 8.370 nan 0.000 0.468 258 G N -0.923 107.875 108.800 -0.003 0.000 2.328 258 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 258 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 258 G C -2.016 172.890 174.900 0.010 0.000 1.435 258 G CA -0.210 44.892 45.100 0.003 0.000 0.865 258 G HN 0.620 nan 8.290 nan 0.000 0.601 259 A N -1.023 121.807 122.820 0.017 0.000 2.594 259 A HA 1.143 5.463 4.320 -0.000 0.000 0.295 259 A C -0.316 177.287 177.584 0.032 0.000 1.071 259 A CA 0.310 52.363 52.037 0.026 0.000 0.685 259 A CB 1.505 20.526 19.000 0.036 0.000 1.285 259 A HN 2.642 nan 8.150 nan 0.000 0.405 260 A N -0.156 122.685 122.820 0.035 0.000 2.594 260 A HA 1.020 5.340 4.320 -0.000 0.000 0.295 260 A C -0.612 176.999 177.584 0.045 0.000 1.071 260 A CA 0.026 52.088 52.037 0.041 0.000 0.685 260 A CB 1.366 20.389 19.000 0.038 0.000 1.285 260 A HN 2.659 nan 8.150 nan 0.000 0.405 261 A N 0.234 123.088 122.820 0.056 0.000 2.517 261 A HA 0.743 5.062 4.320 -0.000 0.000 0.297 261 A C -1.427 176.199 177.584 0.071 0.000 1.050 261 A CA -0.270 51.802 52.037 0.057 0.000 0.694 261 A CB 1.404 20.438 19.000 0.056 0.000 1.277 261 A HN 2.207 nan 8.150 nan 0.000 0.400 262 V N 3.152 123.106 119.914 0.068 0.000 2.604 262 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 262 V C -1.401 174.738 176.094 0.076 0.000 1.043 262 V CA -0.790 61.555 62.300 0.074 0.000 0.888 262 V CB 1.563 33.426 31.823 0.066 0.000 0.995 262 V HN 1.080 nan 8.190 nan 0.000 0.429 263 L N 7.331 128.603 121.223 0.082 0.000 2.265 263 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 263 L C -0.967 175.957 176.870 0.091 0.000 1.033 263 L CA 0.196 55.086 54.840 0.083 0.000 0.814 263 L CB 0.925 43.034 42.059 0.084 0.000 1.203 263 L HN 0.642 nan 8.230 nan 0.000 0.423 264 L N 5.787 127.067 121.223 0.095 0.000 2.334 264 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 264 L C -0.352 176.581 176.870 0.104 0.000 1.014 264 L CA -0.457 54.448 54.840 0.109 0.000 0.815 264 L CB 1.906 44.012 42.059 0.078 0.000 1.268 264 L HN 0.418 nan 8.230 nan 0.000 0.428 265 V N 0.786 120.774 119.914 0.123 0.000 3.114 265 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 265 V C -0.421 175.711 176.094 0.064 0.000 1.168 265 V CA -0.517 61.820 62.300 0.061 0.000 1.015 265 V CB 2.872 34.730 31.823 0.059 0.000 1.050 265 V HN 0.901 nan 8.190 nan 0.000 0.433 266 S N 2.681 118.394 115.700 0.021 0.000 2.572 266 S HA 0.107 4.577 4.470 -0.000 0.000 0.279 266 S C 1.054 175.485 174.600 -0.282 0.000 1.341 266 S CA 0.307 58.469 58.200 -0.063 0.000 1.043 266 S CB 0.845 64.053 63.200 0.013 0.000 0.887 266 S HN 0.936 nan 8.310 nan 0.000 0.516 267 D N 2.058 122.044 120.400 -0.690 0.000 2.149 267 D HA -0.262 4.378 4.640 -0.000 0.000 0.198 267 D C 1.113 177.011 176.300 -0.670 0.000 0.990 267 D CA 1.696 54.863 54.000 -1.389 0.000 0.839 267 D CB -0.640 39.328 40.800 -1.386 0.000 0.948 267 D HN 0.821 nan 8.370 nan 0.000 0.460 268 D N 0.015 120.227 120.400 -0.313 0.000 2.178 268 D HA -0.225 4.415 4.640 -0.000 0.000 0.202 268 D C 2.221 178.477 176.300 -0.074 0.000 0.974 268 D CA 0.587 54.495 54.000 -0.154 0.000 0.841 268 D CB -0.975 39.778 40.800 -0.079 0.000 0.953 268 D HN 0.349 nan 8.370 nan 0.000 0.478 269 Y N 2.056 122.299 120.300 -0.095 0.000 2.200 269 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 269 Y C 2.768 178.724 175.900 0.093 0.000 1.137 269 Y CA 1.785 59.913 58.100 0.047 0.000 1.163 269 Y CB -0.246 38.268 38.460 0.089 0.000 0.988 269 Y HN 0.028 nan 8.280 nan 0.000 0.518 270 A N 0.320 123.262 122.820 0.203 0.000 1.908 270 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 270 A C 2.131 179.780 177.584 0.109 0.000 1.181 270 A CA 2.157 54.327 52.037 0.222 0.000 0.627 270 A CB -0.587 18.592 19.000 0.298 0.000 0.818 270 A HN 0.513 nan 8.150 nan 0.000 0.445 271 K N -0.366 120.031 120.400 -0.004 0.000 2.057 271 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 271 K C 2.143 178.684 176.600 -0.097 0.000 1.050 271 K CA 1.180 57.460 56.287 -0.013 0.000 0.935 271 K CB -0.311 32.161 32.500 -0.047 0.000 0.715 271 K HN 0.427 nan 8.250 nan 0.000 0.439 272 A N 0.407 123.092 122.820 -0.225 0.000 2.121 272 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 272 A C 1.088 178.306 177.584 -0.610 0.000 1.154 272 A CA 1.212 52.986 52.037 -0.438 0.000 0.679 272 A CB -0.297 18.338 19.000 -0.608 0.000 0.795 272 A HN 0.310 nan 8.150 nan 0.000 0.458 273 H N -1.817 117.135 119.070 -0.197 0.000 2.923 273 H HA 0.276 4.832 4.556 -0.000 0.000 0.268 273 H C 1.258 176.562 175.328 -0.040 0.000 1.148 273 H CA 0.311 56.267 56.048 -0.154 0.000 1.146 273 H CB 0.225 29.834 29.762 -0.255 0.000 1.607 273 H HN 0.559 nan 8.280 nan 0.000 0.566 274 G N 1.985 110.824 108.800 0.065 0.000 2.272 274 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 274 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 274 G C -0.041 174.928 174.900 0.115 0.000 1.067 274 G CA 0.004 45.151 45.100 0.079 0.000 0.902 274 G HN 0.265 nan 8.290 nan 0.000 0.500 275 L N 0.501 121.824 121.223 0.166 0.000 2.276 275 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 275 L C 0.867 177.850 176.870 0.188 0.000 1.061 275 L CA -0.981 53.969 54.840 0.184 0.000 0.807 275 L CB 0.920 43.129 42.059 0.250 0.000 1.177 275 L HN 0.035 nan 8.230 nan 0.000 0.429 276 R N 3.476 124.046 120.500 0.117 0.000 2.216 276 R HA 0.336 4.676 4.340 -0.000 0.000 0.332 276 R C -2.310 174.011 176.300 0.034 0.000 1.056 276 R CA -1.859 54.280 56.100 0.065 0.000 0.901 276 R CB 0.638 30.951 30.300 0.022 0.000 1.039 276 R HN 0.300 nan 8.270 nan 0.000 0.456 277 P HA -0.011 nan 4.420 nan 0.000 0.269 277 P C 0.458 177.664 177.300 -0.157 0.000 1.209 277 P CA -0.302 62.721 63.100 -0.129 0.000 0.776 277 P CB 0.681 32.066 31.700 -0.525 0.000 0.876 278 L N 1.965 123.109 121.223 -0.133 0.000 2.388 278 L HA 0.491 4.831 4.340 -0.000 0.000 0.209 278 L C 0.722 177.489 176.870 -0.172 0.000 1.061 278 L CA 1.090 55.839 54.840 -0.152 0.000 0.834 278 L CB -0.629 41.347 42.059 -0.138 0.000 1.029 278 L HN 0.541 nan 8.230 nan 0.000 0.473 279 A N -1.267 121.454 122.820 -0.165 0.000 2.511 279 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 279 A C -1.146 176.344 177.584 -0.158 0.000 1.098 279 A CA -0.652 51.285 52.037 -0.166 0.000 0.643 279 A CB 1.011 19.953 19.000 -0.096 0.000 1.302 279 A HN -0.031 nan 8.150 nan 0.000 0.446 280 R N 0.510 120.949 120.500 -0.101 0.000 2.628 280 R HA 0.610 4.950 4.340 -0.000 0.000 0.288 280 R C -1.727 174.653 176.300 0.134 0.000 0.980 280 R CA -0.439 55.673 56.100 0.021 0.000 0.891 280 R CB 1.838 32.111 30.300 -0.044 0.000 1.188 280 R HN 0.591 nan 8.270 nan 0.000 0.450 281 V N 6.299 126.357 119.914 0.240 0.000 2.439 281 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 281 V C 1.504 177.814 176.094 0.360 0.000 1.040 281 V CA -0.049 62.407 62.300 0.261 0.000 1.002 281 V CB 1.006 32.965 31.823 0.226 0.000 1.000 281 V HN 0.785 nan 8.190 nan 0.000 0.477 282 R N 3.039 123.690 120.500 0.251 0.000 2.048 282 R HA 0.426 4.766 4.340 -0.000 0.000 0.221 282 R C 0.523 176.933 176.300 0.183 0.000 1.174 282 R CA 1.225 57.440 56.100 0.191 0.000 0.971 282 R CB 0.303 30.689 30.300 0.144 0.000 0.863 282 R HN 0.754 nan 8.270 nan 0.000 0.439 283 A N 0.435 123.367 122.820 0.185 0.000 2.594 283 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 283 A C -1.160 176.528 177.584 0.174 0.000 1.071 283 A CA -0.646 51.498 52.037 0.180 0.000 0.685 283 A CB 1.562 20.602 19.000 0.067 0.000 1.285 283 A HN 0.144 nan 8.150 nan 0.000 0.405 284 I N 0.134 120.813 120.570 0.182 0.000 2.828 284 I HA 0.786 4.956 4.170 -0.000 0.000 0.302 284 I C 0.096 176.261 176.117 0.081 0.000 1.101 284 I CA -0.696 60.670 61.300 0.110 0.000 1.031 284 I CB 2.405 40.455 38.000 0.084 0.000 1.231 284 I HN 0.942 nan 8.210 nan 0.000 0.427 285 A N 3.945 126.798 122.820 0.054 0.000 2.566 285 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 285 A C -1.686 175.919 177.584 0.035 0.000 1.059 285 A CA -0.490 51.574 52.037 0.045 0.000 0.691 285 A CB 1.755 20.784 19.000 0.049 0.000 1.282 285 A HN 0.372 nan 8.150 nan 0.000 0.401 286 V N 0.606 120.536 119.914 0.026 0.000 2.823 286 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 286 V C 0.180 176.285 176.094 0.018 0.000 1.072 286 V CA 0.254 62.564 62.300 0.016 0.000 0.937 286 V CB 1.810 33.634 31.823 0.001 0.000 1.013 286 V HN 1.900 nan 8.190 nan 0.000 0.430 287 A N 2.534 125.364 122.820 0.016 0.000 2.594 287 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 287 A C -0.383 177.204 177.584 0.005 0.000 1.071 287 A CA -0.081 51.965 52.037 0.016 0.000 0.685 287 A CB 1.887 20.905 19.000 0.029 0.000 1.285 287 A HN 1.203 nan 8.150 nan 0.000 0.405 288 G N -0.187 108.613 108.800 -0.000 0.000 2.388 288 G HA2 0.743 4.703 3.960 -0.000 0.000 0.330 288 G HA3 0.743 4.703 3.960 -0.000 0.000 0.330 288 G C -0.323 174.570 174.900 -0.011 0.000 1.142 288 G CA 0.038 45.130 45.100 -0.014 0.000 0.908 288 G HN 1.969 nan 8.290 nan 0.000 0.473 289 V N -1.039 118.861 119.914 -0.022 0.000 3.141 289 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 289 V C -2.546 173.527 176.094 -0.034 0.000 1.157 289 V CA -2.783 59.507 62.300 -0.016 0.000 1.041 289 V CB 2.121 33.939 31.823 -0.009 0.000 1.071 289 V HN 0.630 nan 8.190 nan 0.000 0.441 290 P HA 0.241 nan 4.420 nan 0.000 0.267 290 P C -2.383 174.897 177.300 -0.032 0.000 1.209 290 P CA -0.953 62.135 63.100 -0.019 0.000 0.763 290 P CB 0.613 32.330 31.700 0.028 0.000 0.816 291 P HA -0.189 nan 4.420 nan 0.000 0.217 291 P C 1.669 178.979 177.300 0.016 0.000 1.158 291 P CA 1.724 64.803 63.100 -0.035 0.000 0.887 291 P CB -0.134 31.534 31.700 -0.054 0.000 0.792 292 R N -0.034 120.490 120.500 0.039 0.000 2.261 292 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 292 R C 0.885 177.179 176.300 -0.009 0.000 1.141 292 R CA 1.101 57.218 56.100 0.028 0.000 1.001 292 R CB -0.598 29.725 30.300 0.040 0.000 0.866 292 R HN 0.307 nan 8.270 nan 0.000 0.468 293 I N -2.932 117.631 120.570 -0.013 0.000 2.860 293 I HA 0.151 4.321 4.170 -0.000 0.000 0.331 293 I C 0.587 176.685 176.117 -0.033 0.000 1.447 293 I CA -0.635 60.650 61.300 -0.025 0.000 0.847 293 I CB 0.802 38.806 38.000 0.006 0.000 1.938 293 I HN -0.094 nan 8.210 nan 0.000 0.564 294 M N 0.069 119.643 119.600 -0.044 0.000 2.426 294 M HA 0.143 4.623 4.480 -0.000 0.000 0.261 294 M C 1.805 178.075 176.300 -0.050 0.000 1.068 294 M CA 2.018 57.292 55.300 -0.044 0.000 1.066 294 M CB -1.360 31.213 32.600 -0.045 0.000 1.399 294 M HN 0.323 nan 8.290 nan 0.000 0.449 295 G N 2.391 111.150 108.800 -0.069 0.000 2.469 295 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 295 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 295 G C 1.524 176.360 174.900 -0.106 0.000 1.150 295 G CA 1.282 46.332 45.100 -0.084 0.000 0.763 295 G HN 0.851 nan 8.290 nan 0.000 0.561 296 I N -0.725 119.790 120.570 -0.092 0.000 3.334 296 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 296 I C 2.368 178.441 176.117 -0.074 0.000 1.313 296 I CA 0.563 61.797 61.300 -0.110 0.000 1.396 296 I CB -0.655 37.316 38.000 -0.048 0.000 1.054 296 I HN 0.044 nan 8.210 nan 0.000 0.495 297 G N 2.859 111.631 108.800 -0.047 0.000 2.606 297 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 297 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 297 G C -0.401 174.503 174.900 0.005 0.000 1.152 297 G CA 1.348 46.438 45.100 -0.017 0.000 0.765 297 G HN 0.409 nan 8.290 nan 0.000 0.595 298 P HA -0.064 nan 4.420 nan 0.000 0.217 298 P C 2.090 179.484 177.300 0.156 0.000 1.148 298 P CA 0.900 64.042 63.100 0.070 0.000 0.828 298 P CB -0.062 31.642 31.700 0.007 0.000 0.783 299 V N 1.695 121.640 119.914 0.052 0.000 2.214 299 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 299 V C -0.211 175.994 176.094 0.186 0.000 1.047 299 V CA 3.159 65.544 62.300 0.143 0.000 0.998 299 V CB -2.430 29.404 31.823 0.019 0.000 0.633 299 V HN 0.237 nan 8.190 nan 0.000 0.446 300 P HA -0.124 nan 4.420 nan 0.000 0.220 300 P C 1.397 178.757 177.300 0.099 0.000 1.148 300 P CA 2.077 65.234 63.100 0.094 0.000 0.803 300 P CB 0.001 31.736 31.700 0.059 0.000 0.782 301 A N 0.085 122.969 122.820 0.107 0.000 1.897 301 A HA -0.070 4.249 4.320 -0.000 0.000 0.215 301 A C 2.327 179.984 177.584 0.123 0.000 1.181 301 A CA 1.999 54.095 52.037 0.098 0.000 0.620 301 A CB -1.718 17.335 19.000 0.088 0.000 0.821 301 A HN 0.168 nan 8.150 nan 0.000 0.443 302 T N -0.706 113.966 114.554 0.196 0.000 2.821 302 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 302 T C 2.063 176.846 174.700 0.138 0.000 1.046 302 T CA 1.346 63.564 62.100 0.196 0.000 1.139 302 T CB -0.215 68.876 68.868 0.371 0.000 0.871 302 T HN 0.510 nan 8.240 nan 0.000 0.454 303 R N 1.177 121.775 120.500 0.163 0.000 2.073 303 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 303 R C 2.318 178.657 176.300 0.065 0.000 1.134 303 R CA 1.405 57.573 56.100 0.113 0.000 0.952 303 R CB -0.059 30.310 30.300 0.116 0.000 0.850 303 R HN 0.303 nan 8.270 nan 0.000 0.433 304 K N -0.306 120.133 120.400 0.064 0.000 2.057 304 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 304 K C 2.072 178.692 176.600 0.033 0.000 1.049 304 K CA 1.336 57.650 56.287 0.044 0.000 0.931 304 K CB -0.094 32.433 32.500 0.045 0.000 0.714 304 K HN 0.216 nan 8.250 nan 0.000 0.440 305 A N 1.430 124.273 122.820 0.039 0.000 1.873 305 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 305 A C 2.129 179.709 177.584 -0.006 0.000 1.186 305 A CA 1.123 53.176 52.037 0.027 0.000 0.616 305 A CB -0.633 18.387 19.000 0.033 0.000 0.823 305 A HN 0.141 nan 8.150 nan 0.000 0.442 306 L N -0.531 120.678 121.223 -0.022 0.000 2.042 306 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 306 L C 2.773 179.608 176.870 -0.059 0.000 1.076 306 L CA 1.812 56.612 54.840 -0.068 0.000 0.749 306 L CB -0.481 41.538 42.059 -0.067 0.000 0.893 306 L HN 0.579 nan 8.230 nan 0.000 0.432 307 E N 0.799 120.984 120.200 -0.026 0.000 2.110 307 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 307 E C 2.234 178.816 176.600 -0.031 0.000 0.988 307 E CA 1.175 57.560 56.400 -0.025 0.000 0.804 307 E CB 0.093 29.791 29.700 -0.005 0.000 0.745 307 E HN 0.450 nan 8.360 nan 0.000 0.458 308 R N -0.342 120.146 120.500 -0.020 0.000 2.189 308 R HA 0.011 4.351 4.340 -0.000 0.000 0.218 308 R C 1.900 178.176 176.300 -0.040 0.000 1.074 308 R CA 0.863 56.950 56.100 -0.021 0.000 0.991 308 R CB 0.001 30.302 30.300 0.003 0.000 0.883 308 R HN 0.068 nan 8.270 nan 0.000 0.457 309 A N 0.209 122.999 122.820 -0.051 0.000 2.345 309 A HA 0.274 4.594 4.320 -0.000 0.000 0.225 309 A C 1.144 178.662 177.584 -0.110 0.000 1.243 309 A CA 0.380 52.375 52.037 -0.071 0.000 0.875 309 A CB 0.097 19.053 19.000 -0.073 0.000 0.929 309 A HN 0.339 nan 8.150 nan 0.000 0.502 310 G N -0.313 108.429 108.800 -0.096 0.000 2.323 310 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.292 310 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.292 310 G C -0.078 174.728 174.900 -0.157 0.000 1.040 310 G CA 0.924 45.962 45.100 -0.102 0.000 0.942 310 G HN 0.510 nan 8.290 nan 0.000 0.506 311 L N -0.502 120.607 121.223 -0.191 0.000 2.283 311 L HA 0.809 5.149 4.340 -0.000 0.000 0.259 311 L C 0.631 177.394 176.870 -0.178 0.000 1.027 311 L CA -0.710 53.968 54.840 -0.269 0.000 0.828 311 L CB 2.259 44.049 42.059 -0.448 0.000 1.380 311 L HN 0.334 nan 8.230 nan 0.000 0.425 312 S N -0.995 114.603 115.700 -0.169 0.000 2.578 312 S HA 0.386 4.856 4.470 -0.000 0.000 0.301 312 S C 0.492 175.045 174.600 -0.079 0.000 1.091 312 S CA -0.662 57.490 58.200 -0.080 0.000 1.032 312 S CB 1.457 64.630 63.200 -0.045 0.000 1.064 312 S HN 0.578 nan 8.310 nan 0.000 0.508 313 F N 2.517 122.368 119.950 -0.165 0.000 2.154 313 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 313 F C 2.575 178.271 175.800 -0.173 0.000 1.087 313 F CA 2.153 60.021 58.000 -0.220 0.000 1.274 313 F CB -0.328 38.511 39.000 -0.268 0.000 1.009 313 F HN 0.764 nan 8.300 nan 0.000 0.485 314 S N -1.155 114.614 115.700 0.114 0.000 2.547 314 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 314 S C 1.317 175.908 174.600 -0.016 0.000 0.980 314 S CA 1.121 59.360 58.200 0.065 0.000 0.941 314 S CB -0.480 62.753 63.200 0.054 0.000 0.763 314 S HN 0.437 nan 8.310 nan 0.000 0.532 315 D N 1.166 121.513 120.400 -0.089 0.000 2.348 315 D HA 0.194 4.834 4.640 -0.000 0.000 0.211 315 D C 0.369 176.652 176.300 -0.029 0.000 0.998 315 D CA 0.122 54.075 54.000 -0.079 0.000 0.873 315 D CB -0.015 40.636 40.800 -0.248 0.000 0.925 315 D HN 0.429 nan 8.370 nan 0.000 0.524 316 L N 0.862 121.987 121.223 -0.164 0.000 2.410 316 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 316 L C 1.657 178.473 176.870 -0.089 0.000 1.144 316 L CA -0.153 54.581 54.840 -0.176 0.000 0.863 316 L CB 1.177 42.940 42.059 -0.493 0.000 1.140 316 L HN -0.049 nan 8.230 nan 0.000 0.463 317 G N 4.101 112.884 108.800 -0.028 0.000 3.020 317 G HA2 0.304 4.264 3.960 -0.000 0.000 0.217 317 G HA3 0.304 4.264 3.960 -0.000 0.000 0.217 317 G C -0.221 174.653 174.900 -0.043 0.000 1.144 317 G CA 0.143 45.226 45.100 -0.028 0.000 0.760 317 G HN 0.323 nan 8.290 nan 0.000 0.548 318 L N 0.509 121.695 121.223 -0.062 0.000 2.549 318 L HA 0.612 4.952 4.340 -0.000 0.000 0.259 318 L C -1.656 175.173 176.870 -0.069 0.000 0.934 318 L CA -0.909 53.901 54.840 -0.050 0.000 0.865 318 L CB 2.259 44.292 42.059 -0.043 0.000 1.352 318 L HN 0.009 nan 8.230 nan 0.000 0.410 319 I N 3.617 124.168 120.570 -0.033 0.000 2.468 319 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 319 I C -0.582 175.575 176.117 0.066 0.000 1.039 319 I CA -0.567 60.724 61.300 -0.016 0.000 1.074 319 I CB 1.963 39.956 38.000 -0.011 0.000 1.228 319 I HN 0.365 nan 8.210 nan 0.000 0.436 320 E N 5.974 126.216 120.200 0.069 0.000 2.028 320 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 320 E C -1.222 175.460 176.600 0.137 0.000 0.962 320 E CA -0.725 55.728 56.400 0.088 0.000 0.784 320 E CB 1.824 31.559 29.700 0.058 0.000 1.114 320 E HN 0.343 nan 8.360 nan 0.000 0.414 321 L N 4.541 125.871 121.223 0.179 0.000 2.276 321 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 321 L C -0.316 176.615 176.870 0.102 0.000 1.024 321 L CA -0.668 54.288 54.840 0.193 0.000 0.826 321 L CB 0.843 43.068 42.059 0.276 0.000 1.211 321 L HN 0.133 nan 8.230 nan 0.000 0.422 322 N N 3.201 121.925 118.700 0.040 0.000 2.412 322 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 322 N C -0.487 174.990 175.510 -0.056 0.000 1.236 322 N CA 0.496 53.524 53.050 -0.036 0.000 0.882 322 N CB 0.480 38.901 38.487 -0.110 0.000 1.066 322 N HN 0.609 nan 8.380 nan 0.000 0.465 323 E N 2.654 122.825 120.200 -0.049 0.000 1.856 323 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 323 E C 0.400 176.909 176.600 -0.151 0.000 1.137 323 E CA -0.421 55.967 56.400 -0.020 0.000 1.007 323 E CB 0.236 30.011 29.700 0.126 0.000 1.117 323 E HN 0.668 nan 8.360 nan 0.000 0.438 324 A N 3.204 125.918 122.820 -0.176 0.000 1.872 324 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 324 A C 0.299 177.597 177.584 -0.477 0.000 1.187 324 A CA 1.039 52.926 52.037 -0.251 0.000 0.614 324 A CB 0.193 19.195 19.000 0.002 0.000 0.826 324 A HN 0.436 nan 8.150 nan 0.000 0.442 325 F N -3.955 115.941 119.950 -0.090 0.000 2.608 325 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 325 F C 1.010 176.696 175.800 -0.190 0.000 1.103 325 F CA -0.404 57.547 58.000 -0.082 0.000 0.954 325 F CB 1.693 40.640 39.000 -0.089 0.000 1.267 325 F HN 0.074 nan 8.300 nan 0.000 0.444 326 A N 1.944 124.752 122.820 -0.021 0.000 1.908 326 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 326 A C 2.209 179.573 177.584 -0.366 0.000 1.181 326 A CA 2.257 54.089 52.037 -0.341 0.000 0.627 326 A CB -1.022 17.934 19.000 -0.073 0.000 0.818 326 A HN 0.918 nan 8.150 nan 0.000 0.445 327 A N 0.169 122.922 122.820 -0.112 0.000 1.902 327 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 327 A C 2.178 179.650 177.584 -0.187 0.000 1.181 327 A CA 2.128 54.091 52.037 -0.123 0.000 0.623 327 A CB -0.655 18.316 19.000 -0.048 0.000 0.818 327 A HN 0.770 nan 8.150 nan 0.000 0.443 328 Q N -0.223 119.496 119.800 -0.135 0.000 2.079 328 Q HA 0.134 4.474 4.340 -0.000 0.000 0.200 328 Q C 1.930 177.766 176.000 -0.273 0.000 0.974 328 Q CA 2.032 57.731 55.803 -0.173 0.000 0.840 328 Q CB -0.769 27.933 28.738 -0.060 0.000 0.898 328 Q HN 0.431 nan 8.270 nan 0.000 0.430 329 A N 1.275 123.905 122.820 -0.317 0.000 1.877 329 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 329 A C 2.229 179.558 177.584 -0.424 0.000 1.186 329 A CA 1.488 53.297 52.037 -0.379 0.000 0.620 329 A CB -0.867 17.854 19.000 -0.466 0.000 0.822 329 A HN 0.430 nan 8.150 nan 0.000 0.443 330 L N -0.856 120.072 121.223 -0.492 0.000 2.131 330 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 330 L C 3.053 179.699 176.870 -0.374 0.000 1.092 330 L CA 0.910 55.542 54.840 -0.346 0.000 0.759 330 L CB -0.510 41.381 42.059 -0.280 0.000 0.903 330 L HN 0.462 nan 8.230 nan 0.000 0.435 331 A N -0.330 122.200 122.820 -0.483 0.000 1.930 331 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 331 A C 2.311 179.410 177.584 -0.809 0.000 1.175 331 A CA 1.577 53.109 52.037 -0.841 0.000 0.627 331 A CB -0.667 17.817 19.000 -0.861 0.000 0.815 331 A HN 0.194 nan 8.150 nan 0.000 0.443 332 V N 0.169 119.709 119.914 -0.624 0.000 2.307 332 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 332 V C 2.525 178.163 176.094 -0.761 0.000 1.045 332 V CA 1.837 63.698 62.300 -0.732 0.000 1.024 332 V CB -0.835 30.509 31.823 -0.798 0.000 0.651 332 V HN 0.569 nan 8.190 nan 0.000 0.449 333 L N -0.610 120.314 121.223 -0.498 0.000 2.129 333 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 333 L C 2.910 179.692 176.870 -0.147 0.000 1.087 333 L CA 1.395 56.109 54.840 -0.209 0.000 0.757 333 L CB -0.591 41.440 42.059 -0.047 0.000 0.896 333 L HN 0.277 nan 8.230 nan 0.000 0.434 334 R N -0.019 120.343 120.500 -0.229 0.000 2.070 334 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 334 R C 2.122 178.380 176.300 -0.069 0.000 1.137 334 R CA 1.147 57.176 56.100 -0.118 0.000 0.945 334 R CB -0.542 29.686 30.300 -0.120 0.000 0.845 334 R HN 0.375 nan 8.270 nan 0.000 0.430 335 E N -0.441 119.668 120.200 -0.151 0.000 2.130 335 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 335 E C 1.785 178.414 176.600 0.047 0.000 0.998 335 E CA 0.915 57.283 56.400 -0.052 0.000 0.806 335 E CB -0.169 29.455 29.700 -0.126 0.000 0.738 335 E HN 0.417 nan 8.360 nan 0.000 0.459 336 W N 0.572 121.753 121.300 -0.198 0.000 2.905 336 W HA 0.139 4.799 4.660 -0.000 0.000 0.251 336 W C 0.473 176.793 176.519 -0.332 0.000 1.305 336 W CA 0.149 57.258 57.345 -0.395 0.000 1.465 336 W CB -0.518 28.621 29.460 -0.534 0.000 1.122 336 W HN -0.151 nan 8.180 nan 0.000 0.659 337 S N 0.633 116.351 115.700 0.030 0.000 3.797 337 S HA -0.171 4.299 4.470 -0.000 0.000 0.374 337 S C -0.497 174.115 174.600 0.020 0.000 0.970 337 S CA 0.249 58.455 58.200 0.009 0.000 1.177 337 S CB -1.863 61.328 63.200 -0.014 0.000 0.891 337 S HN 0.006 nan 8.310 nan 0.000 0.491 338 L N 0.580 121.844 121.223 0.067 0.000 2.354 338 L HA 0.802 5.141 4.340 -0.000 0.000 0.264 338 L C 0.275 177.209 176.870 0.106 0.000 1.008 338 L CA -0.137 54.767 54.840 0.108 0.000 0.819 338 L CB 1.977 44.162 42.059 0.210 0.000 1.339 338 L HN 0.266 nan 8.230 nan 0.000 0.420 339 S N 1.520 117.283 115.700 0.106 0.000 2.565 339 S HA 0.417 4.887 4.470 -0.000 0.000 0.290 339 S C 1.152 175.827 174.600 0.124 0.000 1.150 339 S CA -0.664 57.596 58.200 0.099 0.000 1.058 339 S CB 0.833 64.077 63.200 0.074 0.000 1.032 339 S HN 0.641 nan 8.310 nan 0.000 0.510 340 M N 2.659 122.344 119.600 0.142 0.000 2.623 340 M HA 0.013 4.493 4.480 -0.000 0.000 0.258 340 M C 0.698 177.034 176.300 0.059 0.000 1.067 340 M CA 1.295 56.687 55.300 0.153 0.000 1.068 340 M CB -0.419 32.319 32.600 0.229 0.000 1.409 340 M HN 0.596 nan 8.290 nan 0.000 0.504 341 E N 0.072 120.307 120.200 0.059 0.000 2.479 341 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 341 E C -0.176 176.447 176.600 0.039 0.000 1.049 341 E CA -0.093 56.327 56.400 0.033 0.000 0.870 341 E CB -0.259 29.461 29.700 0.033 0.000 0.944 341 E HN 0.505 nan 8.360 nan 0.000 0.492 342 D N 2.269 122.708 120.400 0.065 0.000 2.502 342 D HA -0.083 4.557 4.640 -0.000 0.000 0.249 342 D C 0.680 177.010 176.300 0.050 0.000 1.188 342 D CA 0.398 54.442 54.000 0.073 0.000 0.890 342 D CB 0.819 41.691 40.800 0.121 0.000 1.140 342 D HN 0.084 nan 8.370 nan 0.000 0.505 343 Q N 2.737 122.557 119.800 0.033 0.000 2.443 343 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 343 Q C 1.645 177.653 176.000 0.013 0.000 0.982 343 Q CA 1.023 56.835 55.803 0.014 0.000 0.894 343 Q CB 0.294 29.036 28.738 0.007 0.000 0.947 343 Q HN 0.435 nan 8.270 nan 0.000 0.480 344 R N -0.546 119.972 120.500 0.030 0.000 2.173 344 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 344 R C 0.171 176.492 176.300 0.037 0.000 1.035 344 R CA -0.086 56.027 56.100 0.022 0.000 1.004 344 R CB 0.079 30.392 30.300 0.022 0.000 0.917 344 R HN 0.075 nan 8.270 nan 0.000 0.462 345 L N 2.863 124.128 121.223 0.071 0.000 2.410 345 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 345 L C -0.523 176.376 176.870 0.048 0.000 1.144 345 L CA 0.131 55.030 54.840 0.099 0.000 0.863 345 L CB 0.261 42.408 42.059 0.148 0.000 1.140 345 L HN 0.218 nan 8.230 nan 0.000 0.463 346 N N 5.510 124.244 118.700 0.057 0.000 2.777 346 N HA -0.201 4.539 4.740 -0.000 0.000 0.290 346 N C -1.821 173.684 175.510 -0.009 0.000 1.040 346 N CA 0.850 53.916 53.050 0.027 0.000 0.819 346 N CB -0.506 37.997 38.487 0.027 0.000 0.952 346 N HN 0.564 nan 8.380 nan 0.000 0.584 347 P HA -0.129 nan 4.420 nan 0.000 0.218 347 P C 0.341 177.598 177.300 -0.071 0.000 1.148 347 P CA 1.280 64.352 63.100 -0.047 0.000 0.822 347 P CB 0.410 32.076 31.700 -0.057 0.000 0.784 348 N N -0.463 118.194 118.700 -0.072 0.000 2.234 348 N HA 0.276 5.016 4.740 -0.000 0.000 0.227 348 N C 0.785 176.343 175.510 0.080 0.000 1.151 348 N CA 0.648 53.639 53.050 -0.097 0.000 0.865 348 N CB 0.940 39.209 38.487 -0.363 0.000 1.066 348 N HN 0.190 nan 8.380 nan 0.000 0.515 349 G N -0.954 107.871 108.800 0.041 0.000 2.629 349 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 349 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 349 G C -0.337 174.582 174.900 0.031 0.000 1.232 349 G CA -0.613 44.510 45.100 0.038 0.000 0.803 349 G HN 0.376 nan 8.290 nan 0.000 0.638 350 G N -1.231 107.559 108.800 -0.016 0.000 2.932 350 G HA2 0.831 4.791 3.960 -0.000 0.000 0.283 350 G HA3 0.831 4.791 3.960 -0.000 0.000 0.283 350 G C 1.254 176.139 174.900 -0.025 0.000 1.336 350 G CA 0.874 45.974 45.100 0.000 0.000 1.056 350 G HN 2.030 nan 8.290 nan 0.000 0.522 351 A N -0.642 122.161 122.820 -0.028 0.000 1.986 351 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 351 A C 2.284 179.835 177.584 -0.055 0.000 1.171 351 A CA 1.451 53.460 52.037 -0.047 0.000 0.640 351 A CB -0.574 18.357 19.000 -0.115 0.000 0.811 351 A HN 0.552 nan 8.150 nan 0.000 0.451 352 I N -0.942 119.596 120.570 -0.054 0.000 2.264 352 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 352 I C 2.719 178.718 176.117 -0.197 0.000 1.111 352 I CA 1.399 62.657 61.300 -0.069 0.000 1.382 352 I CB -0.126 37.882 38.000 0.014 0.000 1.060 352 I HN 0.422 nan 8.210 nan 0.000 0.418 353 A N -0.359 122.270 122.820 -0.319 0.000 2.035 353 A HA 0.182 4.502 4.320 -0.000 0.000 0.208 353 A C 2.086 179.587 177.584 -0.139 0.000 1.206 353 A CA 0.121 51.854 52.037 -0.507 0.000 0.773 353 A CB -0.170 18.409 19.000 -0.701 0.000 0.878 353 A HN 0.286 nan 8.150 nan 0.000 0.469 354 L N -1.009 120.170 121.223 -0.073 0.000 2.162 354 L HA 0.355 4.695 4.340 -0.000 0.000 0.205 354 L C 1.189 178.056 176.870 -0.005 0.000 1.086 354 L CA 0.761 55.589 54.840 -0.020 0.000 0.778 354 L CB -0.391 41.648 42.059 -0.033 0.000 0.928 354 L HN 0.541 nan 8.230 nan 0.000 0.446 355 G N -0.942 107.860 108.800 0.002 0.000 2.402 355 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.666 355 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.666 355 G C -1.459 173.497 174.900 0.093 0.000 1.402 355 G CA -0.835 44.287 45.100 0.037 0.000 0.920 355 G HN 0.199 nan 8.290 nan 0.000 0.651 356 H N 2.168 121.217 119.070 -0.035 0.000 2.336 356 H HA 0.508 5.064 4.556 -0.000 0.000 0.230 356 H C -2.164 173.148 175.328 -0.027 0.000 1.426 356 H CA -2.325 53.700 56.048 -0.038 0.000 1.359 356 H CB 1.166 30.888 29.762 -0.067 0.000 1.555 356 H HN 0.361 nan 8.280 nan 0.000 0.512 357 P HA -0.006 nan 4.420 nan 0.000 0.241 357 P C 1.163 178.398 177.300 -0.108 0.000 1.760 357 P CA 0.047 63.111 63.100 -0.061 0.000 1.081 357 P CB -0.033 31.665 31.700 -0.004 0.000 1.975 358 L N 1.517 122.535 121.223 -0.341 0.000 2.553 358 L HA -0.382 3.957 4.340 -0.000 0.000 0.245 358 L C 2.566 179.400 176.870 -0.060 0.000 1.547 358 L CA 2.312 56.978 54.840 -0.291 0.000 0.787 358 L CB -2.388 39.518 42.059 -0.255 0.000 1.226 358 L HN 0.277 nan 8.230 nan 0.000 0.399 359 G N -1.232 107.534 108.800 -0.056 0.000 2.606 359 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.223 359 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.223 359 G C 1.386 176.290 174.900 0.006 0.000 1.106 359 G CA 1.505 46.593 45.100 -0.020 0.000 0.745 359 G HN 0.746 nan 8.290 nan 0.000 0.597 360 A N -0.441 122.386 122.820 0.013 0.000 2.169 360 A HA 0.441 4.761 4.320 -0.000 0.000 0.210 360 A C 2.497 180.111 177.584 0.051 0.000 1.168 360 A CA 1.343 53.397 52.037 0.028 0.000 0.813 360 A CB -0.083 18.930 19.000 0.022 0.000 0.861 360 A HN 0.236 nan 8.150 nan 0.000 0.481 361 S N 0.344 116.095 115.700 0.086 0.000 2.374 361 S HA -0.150 4.319 4.470 -0.000 0.000 0.227 361 S C 2.096 176.738 174.600 0.070 0.000 1.037 361 S CA 1.499 59.768 58.200 0.115 0.000 1.024 361 S CB -0.603 62.749 63.200 0.253 0.000 0.861 361 S HN 0.769 nan 8.310 nan 0.000 0.456 362 G N 1.438 110.275 108.800 0.063 0.000 2.586 362 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 362 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 362 G C 1.601 176.523 174.900 0.037 0.000 1.216 362 G CA 1.230 46.355 45.100 0.041 0.000 0.786 362 G HN 0.625 nan 8.290 nan 0.000 0.583 363 A N 0.103 122.944 122.820 0.035 0.000 1.933 363 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 363 A C 2.406 180.017 177.584 0.044 0.000 1.175 363 A CA 1.972 54.031 52.037 0.038 0.000 0.628 363 A CB -0.451 18.571 19.000 0.037 0.000 0.814 363 A HN 0.284 nan 8.150 nan 0.000 0.444 364 R N 0.822 121.348 120.500 0.043 0.000 2.080 364 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 364 R C 2.095 178.423 176.300 0.045 0.000 1.137 364 R CA 2.208 58.332 56.100 0.040 0.000 0.943 364 R CB -0.858 29.463 30.300 0.036 0.000 0.846 364 R HN 0.767 nan 8.270 nan 0.000 0.431 365 I N -0.983 119.614 120.570 0.044 0.000 2.394 365 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 365 I C 2.210 178.358 176.117 0.052 0.000 1.136 365 I CA 1.077 62.405 61.300 0.047 0.000 1.425 365 I CB -0.409 37.615 38.000 0.040 0.000 1.079 365 I HN 0.051 nan 8.210 nan 0.000 0.425 366 L N 1.504 122.756 121.223 0.049 0.000 2.093 366 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 366 L C 2.419 179.329 176.870 0.067 0.000 1.085 366 L CA 2.123 56.992 54.840 0.048 0.000 0.755 366 L CB -0.925 41.159 42.059 0.040 0.000 0.904 366 L HN 0.229 nan 8.230 nan 0.000 0.435 367 T N -1.057 113.546 114.554 0.082 0.000 2.708 367 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 367 T C 1.689 176.482 174.700 0.156 0.000 1.037 367 T CA 2.035 64.212 62.100 0.129 0.000 1.146 367 T CB -0.450 68.479 68.868 0.102 0.000 0.865 367 T HN 0.423 nan 8.240 nan 0.000 0.435 368 T N 2.186 116.803 114.554 0.105 0.000 2.867 368 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 368 T C 1.849 176.594 174.700 0.076 0.000 1.057 368 T CA 0.638 62.800 62.100 0.103 0.000 1.136 368 T CB -0.349 68.595 68.868 0.125 0.000 0.874 368 T HN 0.112 nan 8.240 nan 0.000 0.466 369 L N 1.192 122.451 121.223 0.061 0.000 1.988 369 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 369 L C 2.474 179.353 176.870 0.016 0.000 1.071 369 L CA 1.526 56.383 54.840 0.029 0.000 0.744 369 L CB -0.918 41.155 42.059 0.024 0.000 0.893 369 L HN 0.029 nan 8.230 nan 0.000 0.433 370 V N 0.022 119.949 119.914 0.022 0.000 2.282 370 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 370 V C 2.644 178.700 176.094 -0.064 0.000 1.057 370 V CA 2.187 64.470 62.300 -0.028 0.000 1.032 370 V CB -0.938 30.867 31.823 -0.029 0.000 0.645 370 V HN 0.592 nan 8.190 nan 0.000 0.447 371 H N -0.789 118.259 119.070 -0.037 0.000 2.387 371 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 371 H C 2.428 177.710 175.328 -0.077 0.000 1.090 371 H CA 2.036 58.053 56.048 -0.051 0.000 1.332 371 H CB 0.193 29.927 29.762 -0.046 0.000 1.386 371 H HN 0.477 nan 8.280 nan 0.000 0.516 372 E N 0.586 120.803 120.200 0.028 0.000 2.112 372 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 372 E C 2.371 178.938 176.600 -0.055 0.000 0.979 372 E CA 0.518 56.894 56.400 -0.040 0.000 0.814 372 E CB -0.050 29.613 29.700 -0.062 0.000 0.762 372 E HN 0.320 nan 8.360 nan 0.000 0.460 373 M N -0.242 119.324 119.600 -0.057 0.000 2.108 373 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 373 M C 2.485 178.728 176.300 -0.095 0.000 1.066 373 M CA 1.688 56.940 55.300 -0.079 0.000 1.107 373 M CB -0.195 32.353 32.600 -0.086 0.000 1.356 373 M HN 0.043 nan 8.290 nan 0.000 0.406 374 R N 0.806 121.243 120.500 -0.104 0.000 2.073 374 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 374 R C 2.316 178.565 176.300 -0.086 0.000 1.134 374 R CA 1.933 57.966 56.100 -0.112 0.000 0.952 374 R CB -0.158 30.058 30.300 -0.140 0.000 0.850 374 R HN 0.437 nan 8.270 nan 0.000 0.433 375 R N 0.619 121.077 120.500 -0.070 0.000 2.115 375 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 375 R C 1.412 177.675 176.300 -0.062 0.000 1.111 375 R CA 1.664 57.729 56.100 -0.059 0.000 0.976 375 R CB -0.353 29.915 30.300 -0.053 0.000 0.870 375 R HN 0.282 nan 8.270 nan 0.000 0.445 376 R N 0.947 121.407 120.500 -0.067 0.000 2.507 376 R HA 0.281 4.621 4.340 -0.000 0.000 0.298 376 R C -0.364 175.895 176.300 -0.069 0.000 0.999 376 R CA -0.529 55.533 56.100 -0.063 0.000 1.082 376 R CB 0.084 30.348 30.300 -0.059 0.000 1.246 376 R HN -0.006 nan 8.270 nan 0.000 0.553 377 K N 0.760 121.112 120.400 -0.080 0.000 3.177 377 K HA -0.160 4.160 4.320 -0.000 0.000 0.266 377 K C -0.500 176.036 176.600 -0.107 0.000 0.937 377 K CA 0.568 56.798 56.287 -0.095 0.000 0.702 377 K CB -1.315 31.135 32.500 -0.084 0.000 1.365 377 K HN 0.127 nan 8.250 nan 0.000 0.466 378 V N 1.147 120.995 119.914 -0.111 0.000 2.649 378 V HA -0.009 4.110 4.120 -0.000 0.000 0.292 378 V C 1.712 177.691 176.094 -0.192 0.000 1.055 378 V CA 0.003 62.231 62.300 -0.120 0.000 1.023 378 V CB 1.638 33.407 31.823 -0.089 0.000 0.992 378 V HN 0.441 nan 8.190 nan 0.000 0.480 379 Q N 2.901 122.544 119.800 -0.263 0.000 2.165 379 Q HA 0.136 4.476 4.340 -0.000 0.000 0.197 379 Q C -0.331 175.213 176.000 -0.760 0.000 0.952 379 Q CA 1.000 56.475 55.803 -0.547 0.000 0.848 379 Q CB 0.328 28.654 28.738 -0.686 0.000 0.931 379 Q HN 0.675 nan 8.270 nan 0.000 0.470 380 F N -0.437 119.460 119.950 -0.088 0.000 2.518 380 F HA 0.601 5.128 4.527 -0.000 0.000 0.323 380 F C 0.249 175.978 175.800 -0.119 0.000 1.129 380 F CA -0.919 57.021 58.000 -0.101 0.000 0.920 380 F CB 2.125 41.058 39.000 -0.111 0.000 1.160 380 F HN -0.054 nan 8.300 nan 0.000 0.440 381 G N 2.475 111.316 108.800 0.069 0.000 2.481 381 G HA2 0.672 4.632 3.960 -0.000 0.000 0.315 381 G HA3 0.672 4.632 3.960 -0.000 0.000 0.315 381 G C -2.335 172.546 174.900 -0.031 0.000 1.231 381 G CA -0.759 44.334 45.100 -0.012 0.000 0.968 381 G HN 0.541 nan 8.290 nan 0.000 0.482 382 L N 1.354 122.529 121.223 -0.079 0.000 2.385 382 L HA 0.878 5.218 4.340 -0.000 0.000 0.273 382 L C -0.208 176.653 176.870 -0.015 0.000 0.990 382 L CA -0.830 53.960 54.840 -0.083 0.000 0.821 382 L CB 1.841 43.768 42.059 -0.220 0.000 1.279 382 L HN 0.784 nan 8.230 nan 0.000 0.412 383 A N 3.167 125.999 122.820 0.021 0.000 2.319 383 A HA 0.785 5.105 4.320 -0.000 0.000 0.310 383 A C -0.532 177.096 177.584 0.074 0.000 1.152 383 A CA -0.161 51.906 52.037 0.051 0.000 0.783 383 A CB 1.271 20.295 19.000 0.039 0.000 1.184 383 A HN 0.780 nan 8.150 nan 0.000 0.474 384 T N 1.995 116.615 114.554 0.111 0.000 2.894 384 T HA 0.772 5.122 4.350 -0.000 0.000 0.309 384 T C -0.852 173.902 174.700 0.090 0.000 1.208 384 T CA -0.418 61.755 62.100 0.122 0.000 1.016 384 T CB 0.887 69.882 68.868 0.211 0.000 1.192 384 T HN 0.653 nan 8.240 nan 0.000 0.491 385 M N 1.985 121.619 119.600 0.057 0.000 2.618 385 M HA 0.537 5.017 4.480 -0.000 0.000 0.281 385 M C -0.400 175.903 176.300 0.006 0.000 1.267 385 M CA -0.974 54.336 55.300 0.016 0.000 0.845 385 M CB 2.271 34.875 32.600 0.007 0.000 1.732 385 M HN 0.889 nan 8.290 nan 0.000 0.461 386 C N 0.480 119.771 119.300 -0.015 0.000 2.405 386 C HA 0.862 5.322 4.460 -0.000 0.000 0.365 386 C C -0.316 174.676 174.990 0.004 0.000 1.233 386 C CA -0.793 58.217 59.018 -0.014 0.000 2.230 386 C CB -0.373 27.355 27.740 -0.020 0.000 2.443 386 C HN 0.776 nan 8.230 nan 0.000 0.556 387 I N 2.385 122.952 120.570 -0.005 0.000 2.498 387 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 387 I C 1.055 177.151 176.117 -0.035 0.000 1.032 387 I CA -0.314 60.980 61.300 -0.010 0.000 1.073 387 I CB 1.606 39.595 38.000 -0.019 0.000 1.251 387 I HN 1.054 nan 8.210 nan 0.000 0.426 388 G N 3.981 112.751 108.800 -0.050 0.000 2.368 388 G HA2 0.267 4.227 3.960 -0.000 0.000 0.233 388 G HA3 0.267 4.227 3.960 -0.000 0.000 0.233 388 G C 0.728 175.548 174.900 -0.133 0.000 1.267 388 G CA -0.039 44.998 45.100 -0.106 0.000 0.873 388 G HN 0.810 nan 8.290 nan 0.000 0.539 389 V N 0.812 120.649 119.914 -0.129 0.000 4.294 389 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 389 V C 1.494 177.540 176.094 -0.079 0.000 0.416 389 V CA 1.540 63.788 62.300 -0.087 0.000 0.887 389 V CB -1.959 29.786 31.823 -0.130 0.000 0.922 389 V HN 2.905 nan 8.190 nan 0.000 1.323 390 G N -0.621 108.139 108.800 -0.067 0.000 2.742 390 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.257 390 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.257 390 G C -0.522 174.345 174.900 -0.054 0.000 1.143 390 G CA 0.398 45.459 45.100 -0.064 0.000 1.064 390 G HN 0.928 nan 8.290 nan 0.000 0.529 391 Q N -1.527 118.248 119.800 -0.042 0.000 2.565 391 Q HA 0.759 5.098 4.340 -0.000 0.000 0.294 391 Q C -0.062 175.929 176.000 -0.015 0.000 1.005 391 Q CA -0.527 55.259 55.803 -0.029 0.000 0.771 391 Q CB 2.458 31.175 28.738 -0.033 0.000 1.486 391 Q HN 1.086 nan 8.270 nan 0.000 0.422 392 G N 0.504 109.302 108.800 -0.003 0.000 2.733 392 G HA2 0.696 4.656 3.960 -0.000 0.000 0.297 392 G HA3 0.696 4.656 3.960 -0.000 0.000 0.297 392 G C -1.967 172.946 174.900 0.021 0.000 1.422 392 G CA -0.359 44.748 45.100 0.012 0.000 0.942 392 G HN 0.515 nan 8.290 nan 0.000 0.510 393 I N 0.714 121.301 120.570 0.030 0.000 2.619 393 I HA 0.806 4.976 4.170 -0.000 0.000 0.292 393 I C -0.582 175.565 176.117 0.051 0.000 1.100 393 I CA -0.990 60.328 61.300 0.030 0.000 1.043 393 I CB 2.070 40.077 38.000 0.011 0.000 1.239 393 I HN 0.844 nan 8.210 nan 0.000 0.420 394 A N 6.243 129.095 122.820 0.054 0.000 2.498 394 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 394 A C -1.873 175.739 177.584 0.047 0.000 1.075 394 A CA -0.511 51.565 52.037 0.066 0.000 0.714 394 A CB 2.114 21.170 19.000 0.094 0.000 1.299 394 A HN 0.444 nan 8.150 nan 0.000 0.407 395 V N 1.518 121.457 119.914 0.042 0.000 2.668 395 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 395 V C -0.660 175.456 176.094 0.036 0.000 1.071 395 V CA -0.550 61.774 62.300 0.041 0.000 0.894 395 V CB 1.729 33.570 31.823 0.030 0.000 1.008 395 V HN 0.743 nan 8.190 nan 0.000 0.425 396 V N 5.550 125.493 119.914 0.048 0.000 2.439 396 V HA 0.603 4.723 4.120 -0.000 0.000 0.282 396 V C -0.152 175.993 176.094 0.084 0.000 1.039 396 V CA -0.442 61.882 62.300 0.040 0.000 0.913 396 V CB 1.770 33.600 31.823 0.012 0.000 0.983 396 V HN 0.611 nan 8.190 nan 0.000 0.460 397 V N 3.807 123.770 119.914 0.082 0.000 2.680 397 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 397 V C -0.275 175.872 176.094 0.088 0.000 1.052 397 V CA -0.728 61.621 62.300 0.080 0.000 0.908 397 V CB 2.071 33.914 31.823 0.034 0.000 1.001 397 V HN 0.933 nan 8.190 nan 0.000 0.431 398 E N 2.142 122.368 120.200 0.043 0.000 2.129 398 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 398 E C 0.273 176.761 176.600 -0.187 0.000 0.900 398 E CA -0.432 55.913 56.400 -0.092 0.000 0.755 398 E CB 1.593 31.269 29.700 -0.039 0.000 1.117 398 E HN 0.914 nan 8.360 nan 0.000 0.410 399 G N 4.027 112.677 108.800 -0.249 0.000 2.664 399 G HA2 0.311 4.271 3.960 -0.000 0.000 0.242 399 G HA3 0.311 4.271 3.960 -0.000 0.000 0.242 399 G C -0.143 174.601 174.900 -0.260 0.000 1.225 399 G CA 0.037 45.000 45.100 -0.229 0.000 0.849 399 G HN 0.535 nan 8.290 nan 0.000 0.581 400 M N 0.000 119.450 119.600 -0.250 0.000 2.572 400 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 400 M CA 0.000 55.139 55.300 -0.268 0.000 0.988 400 M CB 0.000 32.362 32.600 -0.396 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411