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 2e8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWDTSKDYRL LVAEKSVELF IRTIEGAKFR GQWDKKRSIQ LAKEMIPDIQ DATA SEQUENCE ALRYSYIDPE ELVDTPQMKD LKEKAKGIIE ALGGEDWHHK FLSQASREDR DATA SEQUENCE EKVEEQVARI KFFLNTILNL DRRLKLGKIN DPVIAVDIVV GEVMSVGKHP DATA SEQUENCE SADRLLVTNV NIGERAVTVV TNDLTVKEGN RVAVALLPPR NFFGIVSEGM DATA SEQUENCE FLGAGEGVLK NVKGEIGGLP KGIPLEALNE TRNAVEAFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.441 176.300 0.236 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.648 32.600 0.081 0.000 1.302 2 W N 5.057 126.399 121.300 0.069 0.000 2.322 2 W HA 0.268 4.928 4.660 0.001 0.000 0.307 2 W C -0.672 175.919 176.519 0.119 0.000 1.220 2 W CA 0.130 57.515 57.345 0.065 0.000 1.210 2 W CB 0.902 30.386 29.460 0.039 0.000 1.223 2 W HN 0.705 nan 8.180 nan 0.000 0.511 3 D N 4.275 124.398 120.400 -0.462 0.000 2.470 3 D HA -0.032 4.609 4.640 0.002 0.000 0.226 3 D C 1.706 177.730 176.300 -0.461 0.000 1.196 3 D CA 0.224 54.054 54.000 -0.284 0.000 0.979 3 D CB 0.624 41.253 40.800 -0.285 0.000 1.059 3 D HN 0.423 nan 8.370 nan 0.000 0.515 4 T N -0.730 113.689 114.554 -0.225 0.000 2.897 4 T HA -0.221 4.130 4.350 0.002 0.000 0.271 4 T C 1.853 176.339 174.700 -0.357 0.000 1.084 4 T CA 1.345 63.325 62.100 -0.200 0.000 1.123 4 T CB -0.232 68.522 68.868 -0.190 0.000 0.865 4 T HN 0.274 nan 8.240 nan 0.000 0.496 5 S N 1.303 116.737 115.700 -0.443 0.000 2.481 5 S HA 0.073 4.544 4.470 0.002 0.000 0.231 5 S C 1.673 176.068 174.600 -0.342 0.000 0.996 5 S CA 0.184 58.067 58.200 -0.528 0.000 0.942 5 S CB -0.318 62.619 63.200 -0.439 0.000 0.768 5 S HN 0.623 nan 8.310 nan 0.000 0.520 6 K N 0.943 121.148 120.400 -0.326 0.000 2.358 6 K HA 0.208 4.529 4.320 0.002 0.000 0.200 6 K C -0.210 176.121 176.600 -0.450 0.000 1.030 6 K CA -0.171 55.898 56.287 -0.363 0.000 1.097 6 K CB 0.265 32.558 32.500 -0.344 0.000 0.862 6 K HN 0.340 nan 8.250 nan 0.000 0.534 7 D N 0.321 120.537 120.400 -0.307 0.000 2.358 7 D HA -0.049 4.592 4.640 0.002 0.000 0.258 7 D C 0.485 176.723 176.300 -0.103 0.000 1.223 7 D CA 0.193 54.117 54.000 -0.127 0.000 0.886 7 D CB 0.556 41.416 40.800 0.099 0.000 1.120 7 D HN 0.091 nan 8.370 nan 0.000 0.482 8 Y N 3.408 123.750 120.300 0.070 0.000 2.256 8 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 8 Y C 2.520 178.473 175.900 0.088 0.000 1.155 8 Y CA 1.030 59.175 58.100 0.075 0.000 1.203 8 Y CB -0.062 38.451 38.460 0.088 0.000 0.980 8 Y HN 0.418 nan 8.280 nan 0.000 0.530 9 R N -0.947 119.692 120.500 0.232 0.000 2.081 9 R HA -0.146 4.195 4.340 0.002 0.000 0.235 9 R C 1.807 178.171 176.300 0.107 0.000 1.131 9 R CA 1.173 57.366 56.100 0.156 0.000 0.960 9 R CB -0.433 29.938 30.300 0.119 0.000 0.856 9 R HN 0.204 nan 8.270 nan 0.000 0.436 10 L N 0.397 121.664 121.223 0.073 0.000 2.156 10 L HA -0.041 4.300 4.340 0.002 0.000 0.208 10 L C 2.081 178.971 176.870 0.033 0.000 1.095 10 L CA 1.400 56.256 54.840 0.028 0.000 0.770 10 L CB -0.691 41.353 42.059 -0.025 0.000 0.914 10 L HN 0.176 nan 8.230 nan 0.000 0.439 11 L N -1.749 119.496 121.223 0.037 0.000 2.056 11 L HA -0.181 4.160 4.340 0.002 0.000 0.207 11 L C 2.447 179.391 176.870 0.122 0.000 1.078 11 L CA 0.605 55.471 54.840 0.044 0.000 0.749 11 L CB -0.522 41.553 42.059 0.027 0.000 0.901 11 L HN 0.035 nan 8.230 nan 0.000 0.433 12 V N -0.011 120.029 119.914 0.211 0.000 2.343 12 V HA -0.283 3.838 4.120 0.002 0.000 0.247 12 V C 2.740 179.009 176.094 0.292 0.000 1.051 12 V CA 1.724 64.234 62.300 0.349 0.000 1.036 12 V CB -0.820 31.224 31.823 0.368 0.000 0.654 12 V HN 0.477 nan 8.190 nan 0.000 0.451 13 A N -0.322 122.593 122.820 0.159 0.000 1.883 13 A HA -0.305 4.016 4.320 0.002 0.000 0.217 13 A C 2.280 179.955 177.584 0.150 0.000 1.186 13 A CA 2.201 54.305 52.037 0.113 0.000 0.624 13 A CB -0.561 18.468 19.000 0.048 0.000 0.822 13 A HN 0.616 nan 8.150 nan 0.000 0.444 14 E N -0.648 119.618 120.200 0.110 0.000 2.077 14 E HA -0.251 4.100 4.350 0.002 0.000 0.193 14 E C 2.021 178.683 176.600 0.103 0.000 0.989 14 E CA 1.584 58.038 56.400 0.089 0.000 0.800 14 E CB -0.065 29.661 29.700 0.044 0.000 0.746 14 E HN 0.406 nan 8.360 nan 0.000 0.452 15 K N 0.500 120.953 120.400 0.089 0.000 2.148 15 K HA -0.098 4.223 4.320 0.002 0.000 0.204 15 K C 2.083 178.843 176.600 0.267 0.000 1.050 15 K CA 1.528 57.819 56.287 0.006 0.000 0.942 15 K CB -0.317 31.967 32.500 -0.361 0.000 0.724 15 K HN 0.177 nan 8.250 nan 0.000 0.446 16 S N -0.834 115.152 115.700 0.475 0.000 2.402 16 S HA -0.095 4.376 4.470 0.002 0.000 0.229 16 S C 1.962 176.800 174.600 0.396 0.000 1.021 16 S CA 1.209 59.767 58.200 0.597 0.000 0.974 16 S CB -0.583 62.887 63.200 0.450 0.000 0.800 16 S HN 0.032 nan 8.310 nan 0.000 0.484 17 V N 2.436 122.518 119.914 0.280 0.000 2.307 17 V HA -0.159 3.962 4.120 0.002 0.000 0.245 17 V C 2.750 178.866 176.094 0.038 0.000 1.045 17 V CA 2.164 64.512 62.300 0.081 0.000 1.024 17 V CB -0.965 30.944 31.823 0.143 0.000 0.651 17 V HN 0.558 nan 8.190 nan 0.000 0.449 18 E N 0.050 120.298 120.200 0.081 0.000 2.085 18 E HA -0.278 4.073 4.350 0.002 0.000 0.194 18 E C 2.152 178.787 176.600 0.059 0.000 0.994 18 E CA 1.547 57.976 56.400 0.049 0.000 0.801 18 E CB -0.317 29.399 29.700 0.027 0.000 0.743 18 E HN 0.431 nan 8.360 nan 0.000 0.453 19 L N 0.623 121.933 121.223 0.145 0.000 2.012 19 L HA -0.170 4.171 4.340 0.002 0.000 0.210 19 L C 2.146 179.065 176.870 0.082 0.000 1.073 19 L CA 1.591 56.538 54.840 0.179 0.000 0.748 19 L CB -0.579 41.714 42.059 0.389 0.000 0.891 19 L HN 0.073 nan 8.230 nan 0.000 0.431 20 F N 0.045 119.881 119.950 -0.190 0.000 2.095 20 F HA -0.240 4.288 4.527 0.002 0.000 0.298 20 F C 2.205 177.865 175.800 -0.233 0.000 1.104 20 F CA 2.025 59.786 58.000 -0.399 0.000 1.232 20 F CB -0.371 37.866 39.000 -1.272 0.000 0.987 20 F HN 0.096 nan 8.300 nan 0.000 0.475 21 I N -0.055 120.385 120.570 -0.217 0.000 2.179 21 I HA -0.309 3.862 4.170 0.002 0.000 0.242 21 I C 2.562 178.569 176.117 -0.182 0.000 1.088 21 I CA 1.562 62.738 61.300 -0.206 0.000 1.357 21 I CB -0.463 37.511 38.000 -0.043 0.000 1.051 21 I HN 0.062 nan 8.210 nan 0.000 0.409 22 R N 0.844 121.282 120.500 -0.104 0.000 2.091 22 R HA -0.150 4.191 4.340 0.002 0.000 0.238 22 R C 2.180 178.433 176.300 -0.078 0.000 1.136 22 R CA 2.255 58.317 56.100 -0.062 0.000 0.959 22 R CB -0.962 29.326 30.300 -0.020 0.000 0.856 22 R HN 0.258 nan 8.270 nan 0.000 0.437 23 T N 1.246 115.727 114.554 -0.122 0.000 2.708 23 T HA -0.063 4.288 4.350 0.002 0.000 0.266 23 T C 1.680 176.310 174.700 -0.116 0.000 1.037 23 T CA 1.373 63.411 62.100 -0.103 0.000 1.146 23 T CB -0.140 68.668 68.868 -0.101 0.000 0.865 23 T HN 0.056 nan 8.240 nan 0.000 0.435 24 I N 1.619 122.015 120.570 -0.290 0.000 2.226 24 I HA -0.109 4.062 4.170 0.002 0.000 0.245 24 I C 2.436 178.582 176.117 0.047 0.000 1.100 24 I CA 1.358 62.577 61.300 -0.136 0.000 1.374 24 I CB -1.268 36.506 38.000 -0.377 0.000 1.057 24 I HN 0.405 nan 8.210 nan 0.000 0.413 25 E N 0.608 120.788 120.200 -0.032 0.000 2.097 25 E HA -0.207 4.144 4.350 0.002 0.000 0.196 25 E C 2.142 178.769 176.600 0.046 0.000 1.000 25 E CA 1.401 57.806 56.400 0.009 0.000 0.804 25 E CB -0.408 29.281 29.700 -0.019 0.000 0.740 25 E HN 0.574 nan 8.360 nan 0.000 0.454 26 G N 0.339 109.163 108.800 0.039 0.000 2.848 26 G HA2 0.146 4.107 3.960 0.002 0.000 0.208 26 G HA3 0.146 4.107 3.960 0.002 0.000 0.208 26 G C 0.335 175.293 174.900 0.097 0.000 1.152 26 G CA 0.347 45.479 45.100 0.054 0.000 0.789 26 G HN 0.272 nan 8.290 nan 0.000 0.531 27 A N 0.545 123.459 122.820 0.157 0.000 2.302 27 A HA 0.622 4.943 4.320 0.002 0.000 0.285 27 A C 0.178 177.930 177.584 0.280 0.000 1.105 27 A CA -0.775 51.405 52.037 0.239 0.000 0.816 27 A CB 0.542 19.755 19.000 0.355 0.000 1.067 27 A HN 0.284 nan 8.150 nan 0.000 0.489 28 K N 0.859 121.411 120.400 0.253 0.000 2.472 28 K HA 0.182 4.503 4.320 0.002 0.000 0.280 28 K C -0.621 176.138 176.600 0.265 0.000 1.028 28 K CA 0.189 56.606 56.287 0.217 0.000 1.045 28 K CB -0.388 32.197 32.500 0.141 0.000 0.902 28 K HN 0.423 nan 8.250 nan 0.000 0.478 29 F N 3.846 123.802 119.950 0.011 0.000 2.506 29 F HA 0.197 4.725 4.527 0.002 0.000 0.371 29 F C -0.079 175.649 175.800 -0.119 0.000 1.078 29 F CA 0.013 57.920 58.000 -0.155 0.000 1.195 29 F CB 0.551 39.457 39.000 -0.157 0.000 1.099 29 F HN 0.476 nan 8.300 nan 0.000 0.548 30 R N 3.570 123.495 120.500 -0.958 0.000 2.837 30 R HA 0.354 4.695 4.340 0.002 0.000 0.271 30 R C 0.692 176.452 176.300 -0.900 0.000 0.993 30 R CA -0.565 55.141 56.100 -0.658 0.000 0.931 30 R CB 1.366 31.595 30.300 -0.119 0.000 1.206 30 R HN 0.790 nan 8.270 nan 0.000 0.474 31 G N 0.312 108.820 108.800 -0.487 0.000 2.650 31 G HA2 -0.197 3.764 3.960 0.002 0.000 0.214 31 G HA3 -0.197 3.764 3.960 0.002 0.000 0.214 31 G C 0.737 175.525 174.900 -0.187 0.000 1.136 31 G CA 0.257 45.155 45.100 -0.337 0.000 0.789 31 G HN 0.577 nan 8.290 nan 0.000 0.536 32 Q N -0.632 119.112 119.800 -0.094 0.000 2.247 32 Q HA 0.249 4.590 4.340 0.002 0.000 0.204 32 Q C 0.179 176.310 176.000 0.218 0.000 0.872 32 Q CA -0.562 55.273 55.803 0.055 0.000 0.951 32 Q CB 0.213 28.995 28.738 0.073 0.000 1.099 32 Q HN 0.639 nan 8.270 nan 0.000 0.501 33 W N -0.642 120.597 121.300 -0.102 0.000 3.137 33 W HA 0.515 5.176 4.660 0.002 0.000 0.324 33 W C -1.830 174.673 176.519 -0.027 0.000 1.253 33 W CA -1.059 56.281 57.345 -0.009 0.000 1.183 33 W CB 0.621 30.133 29.460 0.086 0.000 1.424 33 W HN -0.200 nan 8.180 nan 0.000 0.566 34 D N 2.837 123.293 120.400 0.094 0.000 2.499 34 D HA 0.106 4.747 4.640 0.002 0.000 0.225 34 D C 1.056 177.288 176.300 -0.114 0.000 1.124 34 D CA 0.007 53.965 54.000 -0.069 0.000 0.938 34 D CB 1.003 41.835 40.800 0.053 0.000 1.014 34 D HN 0.531 nan 8.370 nan 0.000 0.517 35 K N 2.649 122.701 120.400 -0.579 0.000 2.032 35 K HA -0.177 4.144 4.320 0.002 0.000 0.209 35 K C 1.745 178.303 176.600 -0.070 0.000 1.048 35 K CA 0.900 56.892 56.287 -0.491 0.000 0.927 35 K CB 0.291 32.404 32.500 -0.646 0.000 0.712 35 K HN 0.022 nan 8.250 nan 0.000 0.441 36 K N 1.032 121.409 120.400 -0.038 0.000 2.057 36 K HA -0.167 4.154 4.320 0.002 0.000 0.207 36 K C 2.240 178.868 176.600 0.045 0.000 1.049 36 K CA 1.538 57.831 56.287 0.009 0.000 0.931 36 K CB -0.180 32.322 32.500 0.004 0.000 0.714 36 K HN 0.134 nan 8.250 nan 0.000 0.440 37 R N 0.363 120.897 120.500 0.057 0.000 2.092 37 R HA -0.029 4.312 4.340 0.002 0.000 0.231 37 R C 2.235 178.614 176.300 0.131 0.000 1.119 37 R CA 1.817 57.967 56.100 0.082 0.000 0.970 37 R CB -0.231 30.116 30.300 0.078 0.000 0.864 37 R HN 0.033 nan 8.270 nan 0.000 0.440 38 S N 0.445 116.260 115.700 0.191 0.000 2.359 38 S HA -0.152 4.319 4.470 0.002 0.000 0.224 38 S C 1.840 176.642 174.600 0.336 0.000 1.035 38 S CA 1.649 60.039 58.200 0.317 0.000 1.018 38 S CB -0.265 63.211 63.200 0.459 0.000 0.876 38 S HN 0.306 nan 8.310 nan 0.000 0.448 39 I N 1.179 121.874 120.570 0.207 0.000 2.202 39 I HA -0.207 3.964 4.170 0.002 0.000 0.242 39 I C 2.767 178.959 176.117 0.125 0.000 1.091 39 I CA 1.223 62.609 61.300 0.144 0.000 1.368 39 I CB -0.361 37.671 38.000 0.054 0.000 1.058 39 I HN 0.245 nan 8.210 nan 0.000 0.410 40 Q N 1.345 121.203 119.800 0.096 0.000 2.061 40 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 40 Q C 2.120 178.169 176.000 0.081 0.000 0.984 40 Q CA 1.907 57.754 55.803 0.072 0.000 0.846 40 Q CB -0.449 28.321 28.738 0.053 0.000 0.902 40 Q HN 0.479 nan 8.270 nan 0.000 0.421 41 L N -0.366 120.916 121.223 0.098 0.000 2.046 41 L HA -0.163 4.178 4.340 0.002 0.000 0.208 41 L C 2.398 179.325 176.870 0.095 0.000 1.077 41 L CA 1.108 55.999 54.840 0.085 0.000 0.747 41 L CB -0.760 41.347 42.059 0.080 0.000 0.896 41 L HN 0.330 nan 8.230 nan 0.000 0.432 42 A N 0.034 122.938 122.820 0.140 0.000 1.902 42 A HA -0.217 4.104 4.320 0.002 0.000 0.217 42 A C 2.313 179.960 177.584 0.106 0.000 1.181 42 A CA 1.631 53.750 52.037 0.136 0.000 0.623 42 A CB -0.345 18.784 19.000 0.216 0.000 0.818 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 K N -0.270 120.186 120.400 0.092 0.000 2.097 43 K HA -0.160 4.161 4.320 0.002 0.000 0.206 43 K C 1.782 178.416 176.600 0.056 0.000 1.049 43 K CA 1.605 57.931 56.287 0.065 0.000 0.933 43 K CB -0.165 32.366 32.500 0.051 0.000 0.717 43 K HN 0.619 nan 8.250 nan 0.000 0.442 44 E N 0.282 120.515 120.200 0.056 0.000 2.338 44 E HA -0.104 4.247 4.350 0.002 0.000 0.197 44 E C 1.779 178.406 176.600 0.044 0.000 1.007 44 E CA 0.682 57.108 56.400 0.044 0.000 0.849 44 E CB 0.024 29.747 29.700 0.039 0.000 0.774 44 E HN 0.319 nan 8.360 nan 0.000 0.506 45 M N 0.171 119.805 119.600 0.058 0.000 2.254 45 M HA -0.122 4.359 4.480 0.002 0.000 0.265 45 M C 1.933 178.267 176.300 0.055 0.000 1.066 45 M CA 0.756 56.091 55.300 0.058 0.000 1.123 45 M CB -0.027 32.628 32.600 0.093 0.000 1.388 45 M HN 0.141 nan 8.290 nan 0.000 0.425 46 I N 0.755 121.360 120.570 0.058 0.000 2.127 46 I HA -0.193 3.978 4.170 0.002 0.000 0.241 46 I C -0.454 175.691 176.117 0.047 0.000 1.075 46 I CA 1.900 63.232 61.300 0.054 0.000 1.334 46 I CB -2.784 35.246 38.000 0.050 0.000 1.040 46 I HN 0.127 nan 8.210 nan 0.000 0.405 47 P HA -0.109 nan 4.420 nan 0.000 0.218 47 P C 1.169 178.490 177.300 0.036 0.000 1.149 47 P CA 1.332 64.455 63.100 0.037 0.000 0.817 47 P CB -0.043 31.674 31.700 0.028 0.000 0.785 48 D N -0.394 120.024 120.400 0.030 0.000 2.084 48 D HA -0.110 4.531 4.640 0.002 0.000 0.194 48 D C 2.050 178.362 176.300 0.019 0.000 0.990 48 D CA 1.087 55.100 54.000 0.021 0.000 0.826 48 D CB -0.662 40.147 40.800 0.014 0.000 0.971 48 D HN 0.197 nan 8.370 nan 0.000 0.453 49 I N 0.972 121.557 120.570 0.025 0.000 2.252 49 I HA -0.243 3.928 4.170 0.002 0.000 0.245 49 I C 2.454 178.580 176.117 0.015 0.000 1.102 49 I CA 0.824 62.134 61.300 0.017 0.000 1.385 49 I CB -0.143 37.874 38.000 0.029 0.000 1.064 49 I HN -0.075 nan 8.210 nan 0.000 0.414 50 Q N 0.688 120.520 119.800 0.053 0.000 2.084 50 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 50 Q C 2.490 178.570 176.000 0.132 0.000 0.978 50 Q CA 1.876 57.752 55.803 0.123 0.000 0.844 50 Q CB -0.563 28.263 28.738 0.146 0.000 0.898 50 Q HN 0.577 nan 8.270 nan 0.000 0.426 51 A N 0.866 123.730 122.820 0.073 0.000 1.902 51 A HA -0.152 4.169 4.320 0.002 0.000 0.217 51 A C 2.290 179.877 177.584 0.006 0.000 1.181 51 A CA 1.200 53.268 52.037 0.053 0.000 0.623 51 A CB -0.752 18.269 19.000 0.034 0.000 0.818 51 A HN 0.317 nan 8.150 nan 0.000 0.443 52 L N -1.142 120.069 121.223 -0.021 0.000 2.017 52 L HA -0.197 4.144 4.340 0.002 0.000 0.208 52 L C 2.865 179.650 176.870 -0.142 0.000 1.073 52 L CA 1.549 56.356 54.840 -0.055 0.000 0.745 52 L CB -0.512 41.525 42.059 -0.037 0.000 0.894 52 L HN 0.346 nan 8.230 nan 0.000 0.432 53 R N -0.837 119.541 120.500 -0.202 0.000 2.127 53 R HA -0.162 4.179 4.340 0.002 0.000 0.238 53 R C 1.095 176.920 176.300 -0.793 0.000 1.134 53 R CA 1.345 57.167 56.100 -0.464 0.000 0.975 53 R CB -0.172 29.809 30.300 -0.532 0.000 0.865 53 R HN 0.325 nan 8.270 nan 0.000 0.447 54 Y N -0.403 119.718 120.300 -0.298 0.000 2.658 54 Y HA 0.103 4.655 4.550 0.002 0.000 0.276 54 Y C 1.746 177.363 175.900 -0.471 0.000 1.167 54 Y CA -0.239 57.584 58.100 -0.462 0.000 1.230 54 Y CB 0.440 38.791 38.460 -0.182 0.000 1.144 54 Y HN 0.054 nan 8.280 nan 0.000 0.529 55 S N -1.777 113.731 115.700 -0.321 0.000 2.439 55 S HA -0.121 4.350 4.470 0.002 0.000 0.224 55 S C 0.438 175.031 174.600 -0.012 0.000 1.029 55 S CA 0.305 58.445 58.200 -0.100 0.000 0.946 55 S CB -0.581 62.596 63.200 -0.038 0.000 0.797 55 S HN 0.430 nan 8.310 nan 0.000 0.504 56 Y N -0.336 120.002 120.300 0.064 0.000 4.079 56 Y HA -0.160 4.391 4.550 0.001 0.000 0.223 56 Y C 0.085 176.049 175.900 0.106 0.000 1.155 56 Y CA -0.032 58.113 58.100 0.076 0.000 1.805 56 Y CB -2.794 35.700 38.460 0.057 0.000 1.571 56 Y HN 0.318 nan 8.280 nan 0.000 0.654 57 I N 0.890 121.560 120.570 0.167 0.000 2.566 57 I HA 0.216 4.387 4.170 0.002 0.000 0.303 57 I C 0.568 176.770 176.117 0.143 0.000 0.983 57 I CA -0.557 60.823 61.300 0.133 0.000 1.235 57 I CB 0.488 38.531 38.000 0.072 0.000 1.386 57 I HN -0.033 nan 8.210 nan 0.000 0.494 58 D N 7.049 127.499 120.400 0.083 0.000 2.443 58 D HA 0.026 4.667 4.640 0.002 0.000 0.239 58 D C -1.489 174.745 176.300 -0.111 0.000 1.136 58 D CA -1.145 52.839 54.000 -0.025 0.000 0.879 58 D CB 0.537 41.299 40.800 -0.063 0.000 1.195 58 D HN 0.273 nan 8.370 nan 0.000 0.443 59 P HA -0.152 nan 4.420 nan 0.000 0.216 59 P C 0.810 178.022 177.300 -0.146 0.000 1.150 59 P CA 1.216 64.189 63.100 -0.212 0.000 0.837 59 P CB 0.370 31.847 31.700 -0.370 0.000 0.786 60 E N 0.476 120.575 120.200 -0.168 0.000 2.160 60 E HA -0.190 4.161 4.350 0.002 0.000 0.195 60 E C 1.861 178.419 176.600 -0.070 0.000 0.991 60 E CA 1.222 57.556 56.400 -0.110 0.000 0.810 60 E CB -0.698 28.937 29.700 -0.108 0.000 0.742 60 E HN 0.495 nan 8.360 nan 0.000 0.466 61 E N -0.042 120.122 120.200 -0.060 0.000 2.442 61 E HA 0.027 4.378 4.350 0.002 0.000 0.195 61 E C 1.654 178.240 176.600 -0.022 0.000 1.030 61 E CA 0.053 56.434 56.400 -0.032 0.000 0.869 61 E CB 0.106 29.796 29.700 -0.017 0.000 0.857 61 E HN 0.266 nan 8.360 nan 0.000 0.505 62 L N 0.431 121.637 121.223 -0.027 0.000 2.291 62 L HA -0.114 4.227 4.340 0.002 0.000 0.214 62 L C 2.234 179.090 176.870 -0.023 0.000 1.120 62 L CA 0.369 55.198 54.840 -0.019 0.000 0.799 62 L CB -0.245 41.805 42.059 -0.016 0.000 0.925 62 L HN 0.054 nan 8.230 nan 0.000 0.446 63 V N -0.601 119.294 119.914 -0.031 0.000 2.332 63 V HA -0.278 3.843 4.120 0.002 0.000 0.248 63 V C 1.007 177.085 176.094 -0.026 0.000 1.055 63 V CA 1.690 63.971 62.300 -0.032 0.000 1.038 63 V CB -0.385 31.416 31.823 -0.037 0.000 0.651 63 V HN 0.443 nan 8.190 nan 0.000 0.450 64 D N 0.108 120.495 120.400 -0.022 0.000 2.722 64 D HA 0.152 4.793 4.640 0.002 0.000 0.239 64 D C 0.446 176.738 176.300 -0.012 0.000 1.249 64 D CA 0.228 54.218 54.000 -0.017 0.000 0.830 64 D CB 0.607 41.398 40.800 -0.016 0.000 1.025 64 D HN 0.354 nan 8.370 nan 0.000 0.486 65 T N 0.541 115.088 114.554 -0.012 0.000 2.902 65 T HA 0.249 4.600 4.350 0.002 0.000 0.283 65 T C -1.556 173.140 174.700 -0.007 0.000 1.009 65 T CA -2.242 59.854 62.100 -0.007 0.000 1.051 65 T CB 1.955 70.820 68.868 -0.005 0.000 0.999 65 T HN -0.177 nan 8.240 nan 0.000 0.474 66 P HA -0.116 nan 4.420 nan 0.000 0.217 66 P C 1.105 178.403 177.300 -0.004 0.000 1.148 66 P CA 1.240 64.338 63.100 -0.003 0.000 0.828 66 P CB 0.234 31.935 31.700 0.001 0.000 0.783 67 Q N -1.236 118.562 119.800 -0.003 0.000 2.084 67 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 67 Q C 2.289 178.282 176.000 -0.011 0.000 0.978 67 Q CA 1.519 57.321 55.803 -0.003 0.000 0.844 67 Q CB -0.878 27.860 28.738 -0.000 0.000 0.898 67 Q HN 0.151 nan 8.270 nan 0.000 0.426 68 M N 0.568 120.159 119.600 -0.015 0.000 2.132 68 M HA -0.135 4.346 4.480 0.002 0.000 0.263 68 M C 1.389 177.672 176.300 -0.028 0.000 1.065 68 M CA 1.737 57.023 55.300 -0.024 0.000 1.122 68 M CB 0.038 32.622 32.600 -0.026 0.000 1.365 68 M HN -0.045 nan 8.290 nan 0.000 0.411 69 K N -0.374 120.013 120.400 -0.022 0.000 2.063 69 K HA -0.210 4.111 4.320 0.002 0.000 0.208 69 K C 1.827 178.414 176.600 -0.023 0.000 1.048 69 K CA 1.830 58.104 56.287 -0.022 0.000 0.928 69 K CB -0.454 32.036 32.500 -0.016 0.000 0.713 69 K HN 0.432 nan 8.250 nan 0.000 0.442 70 D N 0.839 121.229 120.400 -0.016 0.000 2.117 70 D HA -0.117 4.524 4.640 0.002 0.000 0.197 70 D C 1.821 178.108 176.300 -0.021 0.000 0.987 70 D CA 0.880 54.872 54.000 -0.013 0.000 0.829 70 D CB 0.050 40.847 40.800 -0.004 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.460 71 L N 0.099 121.305 121.223 -0.027 0.000 2.012 71 L HA -0.185 4.156 4.340 0.002 0.000 0.210 71 L C 2.484 179.311 176.870 -0.071 0.000 1.073 71 L CA 1.294 56.109 54.840 -0.042 0.000 0.748 71 L CB -0.337 41.694 42.059 -0.047 0.000 0.891 71 L HN 0.035 nan 8.230 nan 0.000 0.431 72 K N -0.186 120.172 120.400 -0.070 0.000 2.057 72 K HA -0.182 4.139 4.320 0.002 0.000 0.207 72 K C 1.995 178.552 176.600 -0.072 0.000 1.049 72 K CA 1.377 57.613 56.287 -0.085 0.000 0.931 72 K CB -0.123 32.336 32.500 -0.068 0.000 0.714 72 K HN 0.362 nan 8.250 nan 0.000 0.440 73 E N 0.812 120.984 120.200 -0.047 0.000 2.085 73 E HA -0.173 4.178 4.350 0.002 0.000 0.194 73 E C 1.916 178.495 176.600 -0.035 0.000 0.994 73 E CA 1.021 57.401 56.400 -0.034 0.000 0.801 73 E CB 0.113 29.802 29.700 -0.019 0.000 0.743 73 E HN 0.176 nan 8.360 nan 0.000 0.453 74 K N 0.396 120.774 120.400 -0.036 0.000 2.097 74 K HA -0.089 4.232 4.320 0.002 0.000 0.206 74 K C 2.164 178.727 176.600 -0.061 0.000 1.049 74 K CA 1.018 57.289 56.287 -0.027 0.000 0.933 74 K CB -0.240 32.256 32.500 -0.006 0.000 0.717 74 K HN 0.072 nan 8.250 nan 0.000 0.442 75 A N 2.156 124.904 122.820 -0.120 0.000 1.902 75 A HA -0.184 4.137 4.320 0.002 0.000 0.217 75 A C 2.094 179.586 177.584 -0.154 0.000 1.181 75 A CA 1.574 53.484 52.037 -0.211 0.000 0.623 75 A CB -0.324 18.494 19.000 -0.304 0.000 0.818 75 A HN 0.258 nan 8.150 nan 0.000 0.443 76 K N -0.741 119.600 120.400 -0.100 0.000 2.057 76 K HA -0.105 4.216 4.320 0.002 0.000 0.207 76 K C 2.109 178.687 176.600 -0.035 0.000 1.049 76 K CA 1.118 57.370 56.287 -0.058 0.000 0.931 76 K CB -0.474 32.004 32.500 -0.037 0.000 0.714 76 K HN 0.471 nan 8.250 nan 0.000 0.440 77 G N 1.479 110.263 108.800 -0.027 0.000 2.422 77 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 77 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 77 G C 1.509 176.413 174.900 0.007 0.000 1.146 77 G CA 0.650 45.750 45.100 -0.000 0.000 0.769 77 G HN 0.142 nan 8.290 nan 0.000 0.547 78 I N 0.381 120.937 120.570 -0.023 0.000 2.226 78 I HA -0.126 4.045 4.170 0.002 0.000 0.245 78 I C 2.655 178.729 176.117 -0.072 0.000 1.100 78 I CA 0.722 62.011 61.300 -0.019 0.000 1.374 78 I CB -0.156 37.791 38.000 -0.090 0.000 1.057 78 I HN 0.147 nan 8.210 nan 0.000 0.413 79 I N 1.023 121.516 120.570 -0.130 0.000 2.163 79 I HA -0.340 3.831 4.170 0.002 0.000 0.243 79 I C 2.668 178.776 176.117 -0.015 0.000 1.085 79 I CA 1.990 63.200 61.300 -0.151 0.000 1.347 79 I CB -0.474 37.494 38.000 -0.053 0.000 1.044 79 I HN 0.379 nan 8.210 nan 0.000 0.408 80 E N 1.794 122.008 120.200 0.025 0.000 2.077 80 E HA -0.243 4.108 4.350 0.002 0.000 0.193 80 E C 2.209 178.870 176.600 0.102 0.000 0.989 80 E CA 1.382 57.822 56.400 0.067 0.000 0.800 80 E CB -0.404 29.328 29.700 0.054 0.000 0.746 80 E HN 0.436 nan 8.360 nan 0.000 0.452 81 A N 1.215 124.098 122.820 0.105 0.000 1.908 81 A HA -0.128 4.193 4.320 0.002 0.000 0.218 81 A C 2.195 179.945 177.584 0.276 0.000 1.181 81 A CA 1.295 53.434 52.037 0.170 0.000 0.627 81 A CB -0.504 18.602 19.000 0.178 0.000 0.818 81 A HN 0.287 nan 8.150 nan 0.000 0.445 82 L N -1.516 119.838 121.223 0.218 0.000 2.362 82 L HA 0.105 4.446 4.340 0.002 0.000 0.219 82 L C 1.803 178.892 176.870 0.365 0.000 1.134 82 L CA 1.544 56.545 54.840 0.269 0.000 0.807 82 L CB -0.935 41.013 42.059 -0.185 0.000 0.927 82 L HN 0.719 nan 8.230 nan 0.000 0.447 83 G N -2.665 106.302 108.800 0.278 0.000 2.198 83 G HA2 0.219 4.180 3.960 0.002 0.000 0.156 83 G HA3 0.219 4.180 3.960 0.002 0.000 0.156 83 G C 0.664 175.687 174.900 0.204 0.000 1.012 83 G CA -0.192 45.060 45.100 0.253 0.000 0.692 83 G HN 0.827 nan 8.290 nan 0.000 0.492 84 G N -0.243 108.676 108.800 0.199 0.000 2.548 84 G HA2 0.078 4.039 3.960 0.002 0.000 0.208 84 G HA3 0.078 4.039 3.960 0.002 0.000 0.208 84 G C 0.404 175.436 174.900 0.220 0.000 1.308 84 G CA 0.635 45.833 45.100 0.162 0.000 0.924 84 G HN 1.043 nan 8.290 nan 0.000 0.540 85 E N -0.434 119.847 120.200 0.136 0.000 2.265 85 E HA -0.080 4.271 4.350 0.002 0.000 0.196 85 E C 0.824 177.382 176.600 -0.070 0.000 0.996 85 E CA 1.352 57.824 56.400 0.119 0.000 0.832 85 E CB -0.042 29.706 29.700 0.080 0.000 0.756 85 E HN 0.397 nan 8.360 nan 0.000 0.491 86 D N 0.206 120.528 120.400 -0.129 0.000 2.615 86 D HA -0.021 4.620 4.640 0.002 0.000 0.236 86 D C 1.098 177.124 176.300 -0.457 0.000 1.233 86 D CA -0.217 53.556 54.000 -0.379 0.000 0.829 86 D CB -0.230 40.530 40.800 -0.066 0.000 1.024 86 D HN 0.442 nan 8.370 nan 0.000 0.490 87 W N 1.514 122.604 121.300 -0.352 0.000 2.342 87 W HA -0.196 4.465 4.660 0.001 0.000 0.297 87 W C 1.537 177.924 176.519 -0.219 0.000 1.213 87 W CA 0.813 58.050 57.345 -0.180 0.000 1.251 87 W CB -1.287 28.090 29.460 -0.139 0.000 1.136 87 W HN 0.211 nan 8.180 nan 0.000 0.526 88 H N -0.700 117.538 119.070 -1.388 0.000 2.456 88 H HA -0.114 4.443 4.556 0.002 0.000 0.296 88 H C 1.615 176.554 175.328 -0.649 0.000 1.079 88 H CA 1.568 56.785 56.048 -1.384 0.000 1.322 88 H CB -1.139 27.576 29.762 -1.745 0.000 1.388 88 H HN 0.290 nan 8.280 nan 0.000 0.538 89 H N 1.227 120.138 119.070 -0.264 0.000 2.512 89 H HA 0.113 4.670 4.556 0.002 0.000 0.279 89 H C 1.818 177.141 175.328 -0.008 0.000 0.999 89 H CA 0.355 56.355 56.048 -0.081 0.000 1.283 89 H CB 0.399 30.111 29.762 -0.082 0.000 1.421 89 H HN 0.395 nan 8.280 nan 0.000 0.554 90 K N 0.069 120.536 120.400 0.112 0.000 2.103 90 K HA -0.047 4.274 4.320 0.002 0.000 0.204 90 K C 1.829 178.518 176.600 0.149 0.000 1.052 90 K CA 0.729 57.098 56.287 0.136 0.000 0.945 90 K CB -0.002 32.594 32.500 0.161 0.000 0.722 90 K HN 0.010 nan 8.250 nan 0.000 0.443 91 F N 1.420 121.344 119.950 -0.043 0.000 2.102 91 F HA -0.122 4.406 4.527 0.002 0.000 0.298 91 F C 1.944 177.725 175.800 -0.033 0.000 1.105 91 F CA 1.187 59.146 58.000 -0.067 0.000 1.239 91 F CB -0.359 38.614 39.000 -0.046 0.000 0.991 91 F HN -0.091 nan 8.300 nan 0.000 0.474 92 L N -0.529 120.797 121.223 0.172 0.000 2.201 92 L HA -0.179 4.162 4.340 0.002 0.000 0.212 92 L C 2.513 179.423 176.870 0.067 0.000 1.105 92 L CA 1.293 56.195 54.840 0.102 0.000 0.775 92 L CB -0.751 41.356 42.059 0.081 0.000 0.913 92 L HN 0.213 nan 8.230 nan 0.000 0.440 93 S N -1.133 114.604 115.700 0.062 0.000 2.428 93 S HA -0.213 4.258 4.470 0.002 0.000 0.230 93 S C 1.915 176.524 174.600 0.014 0.000 1.014 93 S CA 0.675 58.898 58.200 0.037 0.000 0.957 93 S CB -0.168 63.055 63.200 0.039 0.000 0.784 93 S HN 0.304 nan 8.310 nan 0.000 0.499 94 Q N 1.541 121.337 119.800 -0.006 0.000 2.488 94 Q HA 0.431 4.772 4.340 0.002 0.000 0.211 94 Q C 0.558 176.556 176.000 -0.003 0.000 0.967 94 Q CA 0.616 56.404 55.803 -0.024 0.000 0.926 94 Q CB -0.337 28.353 28.738 -0.081 0.000 0.992 94 Q HN 0.775 nan 8.270 nan 0.000 0.506 95 A N -1.659 121.170 122.820 0.014 0.000 2.282 95 A HA 0.672 4.993 4.320 0.002 0.000 0.319 95 A C 0.467 178.063 177.584 0.021 0.000 1.121 95 A CA 0.191 52.241 52.037 0.023 0.000 0.836 95 A CB 1.384 20.406 19.000 0.036 0.000 1.146 95 A HN 0.154 nan 8.150 nan 0.000 0.494 96 S N -0.315 115.398 115.700 0.021 0.000 5.037 96 S HA 0.079 4.550 4.470 0.002 0.000 0.158 96 S C 1.206 175.817 174.600 0.018 0.000 1.095 96 S CA -0.015 58.195 58.200 0.018 0.000 1.338 96 S CB -0.387 62.822 63.200 0.015 0.000 1.762 96 S HN 0.674 nan 8.310 nan 0.000 0.498 97 R N 1.602 122.113 120.500 0.018 0.000 0.642 97 R HA 0.233 4.574 4.340 0.002 0.000 0.048 97 R C 1.664 177.978 176.300 0.022 0.000 0.504 97 R CA 0.491 56.602 56.100 0.019 0.000 2.167 97 R CB -0.933 29.378 30.300 0.019 0.000 0.523 97 R HN 0.518 nan 8.270 nan 0.000 0.801 98 E N 1.309 121.523 120.200 0.024 0.000 2.418 98 E HA -0.155 4.196 4.350 0.002 0.000 0.197 98 E C 0.806 177.425 176.600 0.031 0.000 1.026 98 E CA 0.818 57.235 56.400 0.029 0.000 0.862 98 E CB -0.016 29.702 29.700 0.030 0.000 0.799 98 E HN 0.230 nan 8.360 nan 0.000 0.518 99 D N 0.957 121.374 120.400 0.028 0.000 2.203 99 D HA -0.194 4.447 4.640 0.002 0.000 0.199 99 D C 1.923 178.244 176.300 0.036 0.000 0.997 99 D CA 0.873 54.892 54.000 0.031 0.000 0.863 99 D CB -0.237 40.578 40.800 0.025 0.000 0.928 99 D HN 0.188 nan 8.370 nan 0.000 0.458 100 R N 0.491 121.011 120.500 0.033 0.000 2.096 100 R HA -0.187 4.154 4.340 0.002 0.000 0.240 100 R C 2.153 178.477 176.300 0.039 0.000 1.139 100 R CA 1.761 57.883 56.100 0.036 0.000 0.952 100 R CB -0.111 30.206 30.300 0.029 0.000 0.854 100 R HN 0.262 nan 8.270 nan 0.000 0.436 101 E N 0.421 120.643 120.200 0.037 0.000 2.051 101 E HA -0.266 4.085 4.350 0.002 0.000 0.192 101 E C 1.934 178.559 176.600 0.041 0.000 0.991 101 E CA 1.458 57.881 56.400 0.038 0.000 0.799 101 E CB -0.018 29.707 29.700 0.041 0.000 0.748 101 E HN 0.223 nan 8.360 nan 0.000 0.449 102 K N 0.223 120.650 120.400 0.044 0.000 2.057 102 K HA -0.122 4.199 4.320 0.002 0.000 0.207 102 K C 2.068 178.708 176.600 0.067 0.000 1.049 102 K CA 1.443 57.759 56.287 0.049 0.000 0.931 102 K CB 0.068 32.597 32.500 0.048 0.000 0.714 102 K HN 0.073 nan 8.250 nan 0.000 0.440 103 V N 1.598 121.557 119.914 0.075 0.000 2.453 103 V HA -0.176 3.945 4.120 0.002 0.000 0.247 103 V C 1.960 178.117 176.094 0.105 0.000 1.048 103 V CA 1.731 64.099 62.300 0.114 0.000 1.049 103 V CB -0.418 31.473 31.823 0.113 0.000 0.672 103 V HN 0.372 nan 8.190 nan 0.000 0.457 104 E N 0.060 120.300 120.200 0.067 0.000 2.085 104 E HA -0.307 4.044 4.350 0.002 0.000 0.194 104 E C 2.254 178.881 176.600 0.044 0.000 0.994 104 E CA 1.695 58.122 56.400 0.044 0.000 0.801 104 E CB -0.110 29.607 29.700 0.029 0.000 0.743 104 E HN 0.714 nan 8.360 nan 0.000 0.453 105 E N 0.827 121.053 120.200 0.044 0.000 2.072 105 E HA -0.243 4.107 4.350 0.002 0.000 0.191 105 E C 2.106 178.739 176.600 0.055 0.000 0.985 105 E CA 1.085 57.505 56.400 0.034 0.000 0.801 105 E CB 0.104 29.816 29.700 0.020 0.000 0.750 105 E HN 0.246 nan 8.360 nan 0.000 0.452 106 Q N -0.103 119.744 119.800 0.079 0.000 2.061 106 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 106 Q C 2.339 178.406 176.000 0.113 0.000 0.984 106 Q CA 1.813 57.674 55.803 0.097 0.000 0.846 106 Q CB 0.036 28.863 28.738 0.148 0.000 0.902 106 Q HN 0.220 nan 8.270 nan 0.000 0.421 107 V N 0.755 120.744 119.914 0.124 0.000 2.343 107 V HA -0.277 3.844 4.120 0.002 0.000 0.247 107 V C 2.230 178.428 176.094 0.174 0.000 1.051 107 V CA 1.770 64.165 62.300 0.158 0.000 1.036 107 V CB -0.962 30.883 31.823 0.036 0.000 0.654 107 V HN 0.418 nan 8.190 nan 0.000 0.451 108 A N -0.050 122.828 122.820 0.097 0.000 1.908 108 A HA -0.244 4.077 4.320 0.002 0.000 0.218 108 A C 2.371 180.051 177.584 0.159 0.000 1.181 108 A CA 1.947 54.037 52.037 0.088 0.000 0.627 108 A CB -0.489 18.531 19.000 0.033 0.000 0.818 108 A HN 0.517 nan 8.150 nan 0.000 0.445 109 R N -0.691 119.902 120.500 0.155 0.000 2.092 109 R HA 0.007 4.348 4.340 0.002 0.000 0.231 109 R C 1.982 178.494 176.300 0.353 0.000 1.119 109 R CA 1.481 57.710 56.100 0.216 0.000 0.970 109 R CB -0.441 29.943 30.300 0.140 0.000 0.864 109 R HN 0.584 nan 8.270 nan 0.000 0.440 110 I N 0.966 121.725 120.570 0.315 0.000 2.226 110 I HA -0.277 3.894 4.170 0.002 0.000 0.245 110 I C 2.129 178.464 176.117 0.364 0.000 1.100 110 I CA 1.400 62.924 61.300 0.374 0.000 1.374 110 I CB -0.202 37.865 38.000 0.111 0.000 1.057 110 I HN 0.101 nan 8.210 nan 0.000 0.413 111 K N 0.338 120.974 120.400 0.392 0.000 2.063 111 K HA -0.222 4.099 4.320 0.002 0.000 0.208 111 K C 2.149 178.860 176.600 0.184 0.000 1.048 111 K CA 1.727 58.190 56.287 0.293 0.000 0.928 111 K CB -0.370 32.243 32.500 0.189 0.000 0.713 111 K HN 0.198 nan 8.250 nan 0.000 0.442 112 F N 1.314 121.323 119.950 0.098 0.000 2.134 112 F HA -0.235 4.293 4.527 0.002 0.000 0.299 112 F C 1.999 177.846 175.800 0.078 0.000 1.097 112 F CA 1.255 59.282 58.000 0.046 0.000 1.264 112 F CB -0.446 38.561 39.000 0.011 0.000 1.001 112 F HN 0.006 nan 8.300 nan 0.000 0.479 113 F N 0.871 120.760 119.950 -0.103 0.000 2.084 113 F HA -0.144 4.384 4.527 0.002 0.000 0.296 113 F C 1.883 177.519 175.800 -0.272 0.000 1.111 113 F CA 1.846 59.721 58.000 -0.209 0.000 1.224 113 F CB -0.936 38.082 39.000 0.030 0.000 0.991 113 F HN 0.003 nan 8.300 nan 0.000 0.471 114 L N 0.504 121.362 121.223 -0.609 0.000 2.012 114 L HA -0.275 4.066 4.340 0.002 0.000 0.210 114 L C 2.336 178.920 176.870 -0.478 0.000 1.073 114 L CA 2.014 56.437 54.840 -0.696 0.000 0.748 114 L CB -0.993 40.880 42.059 -0.309 0.000 0.891 114 L HN 0.299 nan 8.230 nan 0.000 0.431 115 N N -0.785 117.725 118.700 -0.318 0.000 2.188 115 N HA -0.153 4.588 4.740 0.002 0.000 0.184 115 N C 1.674 176.995 175.510 -0.316 0.000 1.018 115 N CA 1.605 54.504 53.050 -0.251 0.000 0.858 115 N CB 0.029 38.421 38.487 -0.158 0.000 0.989 115 N HN 0.111 nan 8.380 nan 0.000 0.426 116 T N 0.905 115.179 114.554 -0.467 0.000 2.684 116 T HA -0.098 4.253 4.350 0.002 0.000 0.267 116 T C 1.662 176.177 174.700 -0.309 0.000 1.036 116 T CA 1.110 62.954 62.100 -0.426 0.000 1.148 116 T CB -0.117 68.404 68.868 -0.578 0.000 0.863 116 T HN 0.183 nan 8.240 nan 0.000 0.436 117 I N 0.723 121.046 120.570 -0.411 0.000 2.233 117 I HA 0.019 4.190 4.170 0.002 0.000 0.243 117 I C 2.311 178.277 176.117 -0.252 0.000 1.093 117 I CA 1.161 62.260 61.300 -0.334 0.000 1.380 117 I CB -1.265 36.440 38.000 -0.493 0.000 1.067 117 I HN 0.253 nan 8.210 nan 0.000 0.413 118 L N 0.503 121.563 121.223 -0.272 0.000 2.275 118 L HA -0.116 4.225 4.340 0.002 0.000 0.215 118 L C 1.283 178.073 176.870 -0.132 0.000 1.119 118 L CA 0.916 55.646 54.840 -0.184 0.000 0.790 118 L CB -0.370 41.587 42.059 -0.170 0.000 0.919 118 L HN 0.277 nan 8.230 nan 0.000 0.443 119 N N -0.657 117.961 118.700 -0.136 0.000 2.204 119 N HA 0.051 4.792 4.740 0.002 0.000 0.219 119 N C 1.412 176.872 175.510 -0.083 0.000 1.151 119 N CA -0.013 52.979 53.050 -0.096 0.000 0.867 119 N CB 0.788 39.223 38.487 -0.085 0.000 1.043 119 N HN 0.118 nan 8.380 nan 0.000 0.516 120 L N 1.941 123.108 121.223 -0.094 0.000 2.042 120 L HA -0.165 4.176 4.340 0.002 0.000 0.210 120 L C 1.767 178.608 176.870 -0.048 0.000 1.076 120 L CA 1.989 56.789 54.840 -0.066 0.000 0.749 120 L CB -0.505 41.513 42.059 -0.069 0.000 0.893 120 L HN 0.137 nan 8.230 nan 0.000 0.432 121 D N -0.788 119.580 120.400 -0.053 0.000 2.149 121 D HA -0.298 4.343 4.640 0.002 0.000 0.198 121 D C 2.180 178.455 176.300 -0.041 0.000 0.990 121 D CA 1.581 55.555 54.000 -0.044 0.000 0.839 121 D CB -0.679 40.094 40.800 -0.044 0.000 0.948 121 D HN 0.468 nan 8.370 nan 0.000 0.460 122 R N 0.749 121.224 120.500 -0.041 0.000 2.096 122 R HA -0.062 4.279 4.340 0.002 0.000 0.235 122 R C 2.369 178.651 176.300 -0.030 0.000 1.127 122 R CA 1.028 57.107 56.100 -0.035 0.000 0.968 122 R CB 0.028 30.307 30.300 -0.034 0.000 0.861 122 R HN 0.186 nan 8.270 nan 0.000 0.440 123 R N 0.121 120.605 120.500 -0.025 0.000 2.073 123 R HA -0.049 4.292 4.340 0.002 0.000 0.229 123 R C 2.445 178.735 176.300 -0.016 0.000 1.120 123 R CA 1.180 57.273 56.100 -0.011 0.000 0.967 123 R CB -0.361 29.942 30.300 0.005 0.000 0.862 123 R HN 0.241 nan 8.270 nan 0.000 0.436 124 L N 1.065 122.274 121.223 -0.024 0.000 2.131 124 L HA -0.157 4.184 4.340 0.002 0.000 0.210 124 L C 2.288 179.114 176.870 -0.073 0.000 1.092 124 L CA 1.314 56.129 54.840 -0.042 0.000 0.759 124 L CB -0.357 41.680 42.059 -0.037 0.000 0.903 124 L HN 0.140 nan 8.230 nan 0.000 0.435 125 K N 0.245 120.610 120.400 -0.059 0.000 2.281 125 K HA -0.144 4.177 4.320 0.002 0.000 0.203 125 K C 1.957 178.514 176.600 -0.071 0.000 1.046 125 K CA 0.992 57.241 56.287 -0.063 0.000 0.938 125 K CB -0.165 32.307 32.500 -0.047 0.000 0.737 125 K HN 0.344 nan 8.250 nan 0.000 0.458 126 L N -0.139 121.045 121.223 -0.065 0.000 2.362 126 L HA -0.097 4.244 4.340 0.002 0.000 0.219 126 L C 1.352 178.157 176.870 -0.108 0.000 1.134 126 L CA 0.683 55.484 54.840 -0.065 0.000 0.807 126 L CB -0.868 41.169 42.059 -0.038 0.000 0.927 126 L HN 0.410 nan 8.230 nan 0.000 0.447 127 G N 0.342 109.042 108.800 -0.165 0.000 2.484 127 G HA2 -0.269 3.692 3.960 0.002 0.000 0.225 127 G HA3 -0.269 3.692 3.960 0.002 0.000 0.225 127 G C -0.201 174.416 174.900 -0.473 0.000 1.250 127 G CA -0.354 44.582 45.100 -0.275 0.000 0.926 127 G HN 0.222 nan 8.290 nan 0.000 0.581 128 K N 0.668 120.723 120.400 -0.576 0.000 2.449 128 K HA 0.438 4.759 4.320 0.002 0.000 0.237 128 K C -0.147 176.192 176.600 -0.434 0.000 1.265 128 K CA 0.375 56.046 56.287 -1.026 0.000 1.193 128 K CB -0.304 31.798 32.500 -0.664 0.000 1.515 128 K HN 0.355 nan 8.250 nan 0.000 0.259 129 I N 1.196 121.641 120.570 -0.209 0.000 2.439 129 I HA 0.113 4.284 4.170 0.002 0.000 0.285 129 I C -0.685 175.659 176.117 0.379 0.000 1.021 129 I CA -0.918 60.468 61.300 0.143 0.000 1.091 129 I CB 1.617 39.651 38.000 0.058 0.000 1.242 129 I HN 0.195 nan 8.210 nan 0.000 0.439 130 N N 5.048 124.060 118.700 0.521 0.000 2.558 130 N HA 0.314 5.055 4.740 0.002 0.000 0.242 130 N C -1.620 174.118 175.510 0.380 0.000 0.979 130 N CA -0.176 53.164 53.050 0.483 0.000 0.931 130 N CB 0.708 39.398 38.487 0.337 0.000 1.122 130 N HN 0.450 nan 8.380 nan 0.000 0.508 131 D N 3.424 124.015 120.400 0.320 0.000 2.891 131 D HA 0.305 4.946 4.640 0.002 0.000 0.224 131 D C -2.175 174.088 176.300 -0.063 0.000 1.321 131 D CA -1.754 52.303 54.000 0.094 0.000 0.929 131 D CB 2.281 43.129 40.800 0.080 0.000 1.551 131 D HN 0.182 nan 8.370 nan 0.000 0.574 132 P HA -0.135 nan 4.420 nan 0.000 0.218 132 P C 1.590 178.809 177.300 -0.134 0.000 1.146 132 P CA 0.435 63.227 63.100 -0.513 0.000 0.813 132 P CB 0.510 31.826 31.700 -0.640 0.000 0.778 133 V N 0.289 120.149 119.914 -0.090 0.000 2.594 133 V HA -0.181 3.940 4.120 0.002 0.000 0.253 133 V C 1.949 178.052 176.094 0.016 0.000 1.069 133 V CA 1.638 63.924 62.300 -0.023 0.000 1.082 133 V CB -0.952 30.862 31.823 -0.015 0.000 0.680 133 V HN 0.133 nan 8.190 nan 0.000 0.469 134 I N -2.234 118.358 120.570 0.036 0.000 3.812 134 I HA 0.339 4.510 4.170 0.002 0.000 0.320 134 I C 1.731 177.891 176.117 0.071 0.000 1.276 134 I CA 0.863 62.194 61.300 0.051 0.000 1.164 134 I CB -0.236 37.797 38.000 0.054 0.000 1.009 134 I HN 0.079 nan 8.210 nan 0.000 0.431 135 A N 1.314 124.189 122.820 0.092 0.000 2.251 135 A HA 0.395 4.716 4.320 0.002 0.000 0.209 135 A C 0.965 178.612 177.584 0.105 0.000 1.187 135 A CA 0.765 52.877 52.037 0.124 0.000 0.823 135 A CB -0.398 18.720 19.000 0.196 0.000 0.846 135 A HN 0.421 nan 8.150 nan 0.000 0.486 136 V N -3.579 116.384 119.914 0.082 0.000 3.040 136 V HA 0.545 4.666 4.120 0.002 0.000 0.312 136 V C -1.599 174.523 176.094 0.046 0.000 1.115 136 V CA -1.449 60.899 62.300 0.081 0.000 0.998 136 V CB 1.725 33.620 31.823 0.120 0.000 1.042 136 V HN 0.057 nan 8.190 nan 0.000 0.433 137 D N 2.372 122.791 120.400 0.032 0.000 2.308 137 D HA 0.568 5.209 4.640 0.002 0.000 0.251 137 D C -0.377 175.941 176.300 0.030 0.000 1.127 137 D CA 0.412 54.423 54.000 0.019 0.000 0.876 137 D CB 1.663 42.463 40.800 -0.000 0.000 1.176 137 D HN 0.592 nan 8.370 nan 0.000 0.446 138 I N 2.079 122.664 120.570 0.026 0.000 2.406 138 I HA 0.309 4.480 4.170 0.002 0.000 0.290 138 I C -0.098 176.035 176.117 0.027 0.000 0.999 138 I CA -1.019 60.300 61.300 0.031 0.000 1.124 138 I CB 1.731 39.750 38.000 0.032 0.000 1.289 138 I HN 0.064 nan 8.210 nan 0.000 0.441 139 V N 3.788 123.723 119.914 0.034 0.000 2.876 139 V HA 0.562 4.683 4.120 0.002 0.000 0.312 139 V C -0.246 175.870 176.094 0.036 0.000 1.085 139 V CA -0.864 61.452 62.300 0.027 0.000 0.945 139 V CB 1.759 33.594 31.823 0.020 0.000 1.017 139 V HN 0.351 nan 8.190 nan 0.000 0.428 140 V N 3.027 122.955 119.914 0.023 0.000 2.585 140 V HA 0.619 4.740 4.120 0.002 0.000 0.296 140 V C 1.115 177.224 176.094 0.025 0.000 1.035 140 V CA 1.270 63.582 62.300 0.020 0.000 1.084 140 V CB 0.601 32.427 31.823 0.006 0.000 0.953 140 V HN 1.311 nan 8.190 nan 0.000 0.483 141 G N 3.428 112.246 108.800 0.031 0.000 2.569 141 G HA2 0.646 4.607 3.960 0.002 0.000 0.300 141 G HA3 0.646 4.607 3.960 0.002 0.000 0.300 141 G C -1.298 173.604 174.900 0.004 0.000 1.269 141 G CA -0.500 44.621 45.100 0.035 0.000 0.959 141 G HN 0.658 nan 8.290 nan 0.000 0.478 142 E N 0.478 120.680 120.200 0.004 0.000 2.176 142 E HA 0.453 4.804 4.350 0.002 0.000 0.267 142 E C -0.628 175.969 176.600 -0.006 0.000 0.893 142 E CA -0.627 55.763 56.400 -0.016 0.000 0.761 142 E CB 1.993 31.684 29.700 -0.015 0.000 1.133 142 E HN 0.203 nan 8.360 nan 0.000 0.409 143 V N 6.596 126.491 119.914 -0.030 0.000 2.529 143 V HA -0.019 4.102 4.120 0.002 0.000 0.292 143 V C 1.123 177.216 176.094 -0.002 0.000 1.028 143 V CA 0.645 62.940 62.300 -0.008 0.000 1.074 143 V CB 0.808 32.600 31.823 -0.053 0.000 0.958 143 V HN 0.936 nan 8.190 nan 0.000 0.481 144 M N 2.895 122.503 119.600 0.014 0.000 2.552 144 M HA 0.118 4.599 4.480 0.002 0.000 0.264 144 M C 0.570 176.873 176.300 0.006 0.000 1.159 144 M CA 0.644 55.949 55.300 0.007 0.000 1.176 144 M CB 0.524 33.130 32.600 0.010 0.000 1.327 144 M HN 0.813 nan 8.290 nan 0.000 0.481 145 S N -0.281 115.428 115.700 0.014 0.000 2.547 145 S HA 0.683 5.154 4.470 0.002 0.000 0.270 145 S C -0.759 173.853 174.600 0.020 0.000 1.150 145 S CA -1.000 57.207 58.200 0.011 0.000 0.850 145 S CB 2.045 65.249 63.200 0.006 0.000 1.118 145 S HN 0.153 nan 8.310 nan 0.000 0.461 146 V N -1.741 118.182 119.914 0.014 0.000 3.007 146 V HA 1.070 5.191 4.120 0.002 0.000 0.311 146 V C -0.061 176.040 176.094 0.012 0.000 1.120 146 V CA 0.019 62.331 62.300 0.021 0.000 0.980 146 V CB 1.241 33.077 31.823 0.022 0.000 1.033 146 V HN 1.813 nan 8.190 nan 0.000 0.429 147 G N 1.109 109.916 108.800 0.013 0.000 2.703 147 G HA2 0.470 4.431 3.960 0.002 0.000 0.294 147 G HA3 0.470 4.431 3.960 0.002 0.000 0.294 147 G C -1.481 173.430 174.900 0.018 0.000 1.451 147 G CA -1.046 44.060 45.100 0.009 0.000 0.869 147 G HN 0.953 nan 8.290 nan 0.000 0.516 148 K N 0.691 121.106 120.400 0.024 0.000 2.489 148 K HA 0.027 4.348 4.320 0.002 0.000 0.278 148 K C 0.081 176.722 176.600 0.069 0.000 1.000 148 K CA -0.436 55.880 56.287 0.048 0.000 1.012 148 K CB 0.198 32.724 32.500 0.043 0.000 0.903 148 K HN 0.650 nan 8.250 nan 0.000 0.485 149 H N 5.472 124.547 119.070 0.007 0.000 2.964 149 H HA 0.006 4.563 4.556 0.002 0.000 0.328 149 H C -1.861 173.487 175.328 0.033 0.000 1.030 149 H CA -1.354 54.708 56.048 0.025 0.000 1.445 149 H CB 1.215 30.999 29.762 0.037 0.000 1.449 149 H HN 0.478 nan 8.280 nan 0.000 0.581 150 P HA -0.125 nan 4.420 nan 0.000 0.219 150 P C 0.779 178.179 177.300 0.167 0.000 1.146 150 P CA 1.790 64.929 63.100 0.065 0.000 0.808 150 P CB 0.378 32.065 31.700 -0.022 0.000 0.779 151 S N -3.687 112.246 115.700 0.387 0.000 2.960 151 S HA 0.564 5.035 4.470 0.002 0.000 0.256 151 S C 0.284 174.901 174.600 0.027 0.000 1.017 151 S CA -0.190 58.122 58.200 0.187 0.000 1.144 151 S CB 0.016 63.305 63.200 0.149 0.000 1.109 151 S HN 0.084 nan 8.310 nan 0.000 0.638 152 A N 0.893 123.731 122.820 0.032 0.000 2.385 152 A HA 0.670 4.991 4.320 0.002 0.000 0.290 152 A C -0.124 177.425 177.584 -0.058 0.000 1.094 152 A CA -0.565 51.359 52.037 -0.188 0.000 0.729 152 A CB 0.951 19.688 19.000 -0.440 0.000 1.194 152 A HN 0.105 nan 8.150 nan 0.000 0.442 153 D N 1.100 121.474 120.400 -0.043 0.000 2.117 153 D HA -0.098 4.543 4.640 0.002 0.000 0.197 153 D C 1.093 177.394 176.300 0.002 0.000 0.987 153 D CA 1.327 55.321 54.000 -0.009 0.000 0.829 153 D CB 0.213 41.003 40.800 -0.016 0.000 0.961 153 D HN 0.483 nan 8.370 nan 0.000 0.460 154 R N -0.050 120.446 120.500 -0.007 0.000 2.609 154 R HA 0.250 4.591 4.340 0.002 0.000 0.326 154 R C -0.601 175.696 176.300 -0.005 0.000 1.090 154 R CA -0.313 55.788 56.100 0.001 0.000 1.072 154 R CB 0.529 30.832 30.300 0.005 0.000 1.330 154 R HN 0.107 nan 8.270 nan 0.000 0.572 155 L N 0.871 122.091 121.223 -0.005 0.000 2.381 155 L HA 0.508 4.849 4.340 0.002 0.000 0.268 155 L C -0.866 176.027 176.870 0.039 0.000 0.997 155 L CA -1.237 53.588 54.840 -0.024 0.000 0.818 155 L CB 1.985 43.982 42.059 -0.103 0.000 1.310 155 L HN -0.031 nan 8.230 nan 0.000 0.416 156 L N 3.319 124.547 121.223 0.007 0.000 2.341 156 L HA 0.742 5.083 4.340 0.002 0.000 0.278 156 L C -0.928 175.948 176.870 0.009 0.000 1.005 156 L CA -0.393 54.466 54.840 0.031 0.000 0.818 156 L CB 2.029 44.110 42.059 0.037 0.000 1.259 156 L HN 0.318 nan 8.230 nan 0.000 0.418 157 V N 3.025 122.948 119.914 0.014 0.000 2.427 157 V HA 0.731 4.852 4.120 0.002 0.000 0.286 157 V C 0.139 176.242 176.094 0.014 0.000 1.034 157 V CA -0.248 62.042 62.300 -0.016 0.000 0.893 157 V CB 1.515 33.306 31.823 -0.053 0.000 0.982 157 V HN 0.896 nan 8.190 nan 0.000 0.452 158 T N 1.089 115.659 114.554 0.027 0.000 2.906 158 T HA 0.481 4.832 4.350 0.002 0.000 0.295 158 T C -0.812 173.922 174.700 0.056 0.000 1.061 158 T CA -0.796 61.352 62.100 0.079 0.000 1.000 158 T CB 1.859 70.858 68.868 0.218 0.000 1.103 158 T HN 0.626 nan 8.240 nan 0.000 0.486 159 N N 1.415 120.149 118.700 0.056 0.000 2.392 159 N HA 0.572 5.313 4.740 0.002 0.000 0.283 159 N C -1.411 174.138 175.510 0.065 0.000 1.003 159 N CA -0.693 52.381 53.050 0.041 0.000 0.892 159 N CB 1.479 39.977 38.487 0.018 0.000 1.193 159 N HN 0.506 nan 8.380 nan 0.000 0.487 160 V N 2.833 122.789 119.914 0.071 0.000 2.487 160 V HA 0.235 4.356 4.120 0.002 0.000 0.298 160 V C -0.072 176.051 176.094 0.048 0.000 1.028 160 V CA -1.050 61.303 62.300 0.088 0.000 0.860 160 V CB 1.408 33.339 31.823 0.180 0.000 0.991 160 V HN 0.684 nan 8.190 nan 0.000 0.427 161 N N 4.634 123.354 118.700 0.033 0.000 2.401 161 N HA 0.248 4.989 4.740 0.002 0.000 0.255 161 N C 0.277 175.799 175.510 0.021 0.000 1.110 161 N CA -0.349 52.711 53.050 0.017 0.000 0.949 161 N CB 0.726 39.218 38.487 0.008 0.000 1.110 161 N HN 0.772 nan 8.380 nan 0.000 0.490 162 I N 0.893 121.472 120.570 0.015 0.000 3.877 162 I HA 0.532 4.703 4.170 0.002 0.000 0.332 162 I C 0.955 177.075 176.117 0.004 0.000 1.525 162 I CA -0.304 61.005 61.300 0.015 0.000 1.146 162 I CB -0.069 37.944 38.000 0.021 0.000 1.137 162 I HN 0.582 nan 8.210 nan 0.000 0.424 163 G N 3.198 111.998 108.800 0.000 0.000 2.979 163 G HA2 -0.275 3.686 3.960 0.002 0.000 0.238 163 G HA3 -0.275 3.686 3.960 0.002 0.000 0.238 163 G C 0.596 175.493 174.900 -0.006 0.000 1.805 163 G CA 0.167 45.266 45.100 -0.003 0.000 1.389 163 G HN 0.593 nan 8.290 nan 0.000 0.517 164 E N 1.030 121.225 120.200 -0.009 0.000 2.502 164 E HA 0.321 4.672 4.350 0.002 0.000 0.194 164 E C 1.016 177.602 176.600 -0.023 0.000 1.062 164 E CA 0.436 56.830 56.400 -0.010 0.000 0.867 164 E CB 0.575 30.271 29.700 -0.007 0.000 0.888 164 E HN 0.518 nan 8.360 nan 0.000 0.510 165 R N 0.399 120.882 120.500 -0.029 0.000 2.604 165 R HA 0.563 4.904 4.340 0.002 0.000 0.270 165 R C -1.882 174.397 176.300 -0.034 0.000 1.052 165 R CA -0.451 55.618 56.100 -0.052 0.000 0.902 165 R CB 2.134 32.396 30.300 -0.063 0.000 1.233 165 R HN 0.094 nan 8.270 nan 0.000 0.455 166 A N 2.954 125.749 122.820 -0.041 0.000 2.324 166 A HA 0.673 4.994 4.320 0.002 0.000 0.330 166 A C -0.694 176.870 177.584 -0.033 0.000 1.165 166 A CA -0.606 51.418 52.037 -0.022 0.000 0.813 166 A CB 1.340 20.332 19.000 -0.013 0.000 1.197 166 A HN 0.532 nan 8.150 nan 0.000 0.484 167 V N -0.360 119.546 119.914 -0.014 0.000 2.735 167 V HA 0.763 4.884 4.120 0.002 0.000 0.310 167 V C -0.092 175.992 176.094 -0.017 0.000 1.061 167 V CA -0.557 61.730 62.300 -0.023 0.000 0.913 167 V CB 1.341 33.150 31.823 -0.024 0.000 1.005 167 V HN 0.743 nan 8.190 nan 0.000 0.428 168 T N 3.466 118.001 114.554 -0.032 0.000 2.817 168 T HA 0.607 4.958 4.350 0.002 0.000 0.293 168 T C -0.243 174.406 174.700 -0.085 0.000 0.964 168 T CA -0.135 61.942 62.100 -0.038 0.000 1.085 168 T CB 1.139 69.989 68.868 -0.030 0.000 0.921 168 T HN 0.734 nan 8.240 nan 0.000 0.502 169 V N 4.279 124.115 119.914 -0.130 0.000 2.531 169 V HA 0.380 4.501 4.120 0.002 0.000 0.301 169 V C -0.140 175.776 176.094 -0.297 0.000 1.034 169 V CA -0.863 61.247 62.300 -0.316 0.000 0.865 169 V CB 2.030 33.423 31.823 -0.716 0.000 0.995 169 V HN 0.673 nan 8.190 nan 0.000 0.424 170 V N 3.887 123.602 119.914 -0.333 0.000 2.439 170 V HA 0.656 4.777 4.120 0.002 0.000 0.282 170 V C 0.309 176.162 176.094 -0.402 0.000 1.039 170 V CA 0.064 62.126 62.300 -0.398 0.000 0.913 170 V CB 1.762 33.124 31.823 -0.769 0.000 0.983 170 V HN 0.975 nan 8.190 nan 0.000 0.460 171 T N 2.438 116.854 114.554 -0.229 0.000 2.896 171 T HA 0.328 4.679 4.350 0.002 0.000 0.297 171 T C 0.631 175.291 174.700 -0.067 0.000 1.108 171 T CA -0.584 61.456 62.100 -0.099 0.000 1.004 171 T CB 1.420 70.376 68.868 0.148 0.000 1.159 171 T HN 0.773 nan 8.240 nan 0.000 0.499 172 N N 1.527 120.212 118.700 -0.026 0.000 2.336 172 N HA 0.054 4.795 4.740 0.002 0.000 0.189 172 N C -0.139 175.383 175.510 0.020 0.000 1.113 172 N CA -0.084 52.963 53.050 -0.006 0.000 0.858 172 N CB 0.053 38.545 38.487 0.007 0.000 0.970 172 N HN 0.501 nan 8.380 nan 0.000 0.471 173 D N 1.115 121.541 120.400 0.044 0.000 2.365 173 D HA 0.130 4.771 4.640 0.002 0.000 0.237 173 D C 0.839 177.159 176.300 0.034 0.000 1.190 173 D CA -0.345 53.679 54.000 0.040 0.000 0.867 173 D CB 0.692 41.522 40.800 0.049 0.000 1.050 173 D HN 0.113 nan 8.370 nan 0.000 0.491 174 L N 2.885 124.120 121.223 0.020 0.000 2.599 174 L HA 0.016 4.357 4.340 0.002 0.000 0.230 174 L C 1.970 178.846 176.870 0.009 0.000 1.141 174 L CA 0.568 55.418 54.840 0.017 0.000 0.877 174 L CB -0.319 41.748 42.059 0.014 0.000 1.009 174 L HN 0.422 nan 8.230 nan 0.000 0.447 175 T N -4.151 110.404 114.554 0.002 0.000 3.069 175 T HA 0.165 4.516 4.350 0.002 0.000 0.252 175 T C 0.672 175.357 174.700 -0.026 0.000 1.053 175 T CA -0.240 61.854 62.100 -0.010 0.000 0.964 175 T CB -0.154 68.707 68.868 -0.013 0.000 1.005 175 T HN -0.066 nan 8.240 nan 0.000 0.532 176 V N 3.028 122.926 119.914 -0.028 0.000 2.673 176 V HA 0.274 4.395 4.120 0.002 0.000 0.303 176 V C 0.164 176.231 176.094 -0.045 0.000 1.046 176 V CA 0.091 62.352 62.300 -0.065 0.000 1.126 176 V CB 0.186 31.965 31.823 -0.073 0.000 0.934 176 V HN 0.438 nan 8.190 nan 0.000 0.487 177 K N 2.852 123.213 120.400 -0.065 0.000 2.482 177 K HA 0.385 4.706 4.320 0.002 0.000 0.257 177 K C -0.320 176.252 176.600 -0.047 0.000 0.969 177 K CA -0.984 55.277 56.287 -0.042 0.000 0.842 177 K CB 1.677 34.156 32.500 -0.036 0.000 1.359 177 K HN 0.662 nan 8.250 nan 0.000 0.441 178 E N 0.567 120.751 120.200 -0.028 0.000 2.765 178 E HA -0.094 4.257 4.350 0.002 0.000 0.256 178 E C 0.614 177.194 176.600 -0.033 0.000 0.935 178 E CA 1.957 58.342 56.400 -0.024 0.000 0.954 178 E CB 0.119 29.811 29.700 -0.015 0.000 0.908 178 E HN 0.798 nan 8.360 nan 0.000 0.500 179 G N 4.099 112.878 108.800 -0.035 0.000 2.234 179 G HA2 -0.296 3.665 3.960 0.002 0.000 0.235 179 G HA3 -0.296 3.665 3.960 0.002 0.000 0.235 179 G C 0.326 175.194 174.900 -0.053 0.000 0.997 179 G CA 0.216 45.293 45.100 -0.037 0.000 0.623 179 G HN 0.666 nan 8.290 nan 0.000 0.514 180 N N 0.974 119.628 118.700 -0.076 0.000 2.407 180 N HA 0.291 5.032 4.740 0.002 0.000 0.250 180 N C 0.111 175.554 175.510 -0.111 0.000 1.236 180 N CA 0.096 53.081 53.050 -0.109 0.000 0.879 180 N CB 0.246 38.631 38.487 -0.170 0.000 1.088 180 N HN 0.073 nan 8.380 nan 0.000 0.450 181 R N 2.069 122.508 120.500 -0.102 0.000 2.229 181 R HA 0.329 4.670 4.340 0.002 0.000 0.332 181 R C -0.514 175.717 176.300 -0.116 0.000 0.989 181 R CA -0.522 55.527 56.100 -0.085 0.000 0.842 181 R CB 0.736 31.004 30.300 -0.054 0.000 1.119 181 R HN 0.398 nan 8.270 nan 0.000 0.456 182 V N -1.053 118.787 119.914 -0.123 0.000 3.113 182 V HA 0.944 5.065 4.120 0.002 0.000 0.316 182 V C -0.273 175.811 176.094 -0.016 0.000 1.125 182 V CA -1.410 60.797 62.300 -0.154 0.000 1.026 182 V CB 2.167 33.740 31.823 -0.418 0.000 1.080 182 V HN 0.670 nan 8.190 nan 0.000 0.444 183 A N 1.581 124.426 122.820 0.041 0.000 2.273 183 A HA 0.789 5.110 4.320 0.002 0.000 0.315 183 A C -0.592 177.103 177.584 0.186 0.000 1.256 183 A CA -0.591 51.499 52.037 0.088 0.000 0.851 183 A CB 1.030 20.064 19.000 0.057 0.000 1.172 183 A HN 1.178 nan 8.150 nan 0.000 0.508 184 V N 2.588 122.603 119.914 0.168 0.000 2.350 184 V HA 0.538 4.659 4.120 0.002 0.000 0.276 184 V C 0.734 176.870 176.094 0.070 0.000 1.028 184 V CA -0.315 62.077 62.300 0.152 0.000 0.860 184 V CB 1.092 32.991 31.823 0.126 0.000 0.990 184 V HN 1.041 nan 8.190 nan 0.000 0.453 185 A N 6.188 129.035 122.820 0.044 0.000 2.309 185 A HA 0.629 4.950 4.320 0.002 0.000 0.290 185 A C -0.040 177.552 177.584 0.013 0.000 1.206 185 A CA -0.393 51.660 52.037 0.027 0.000 0.850 185 A CB 0.023 19.034 19.000 0.019 0.000 1.118 185 A HN 0.877 nan 8.150 nan 0.000 0.523 186 L N 4.529 125.779 121.223 0.045 0.000 2.384 186 L HA 0.186 4.527 4.340 0.002 0.000 0.258 186 L C -0.281 176.675 176.870 0.142 0.000 1.266 186 L CA 0.080 54.969 54.840 0.082 0.000 1.162 186 L CB -0.807 41.311 42.059 0.099 0.000 1.375 186 L HN 0.622 nan 8.230 nan 0.000 0.420 187 L N 2.508 123.719 121.223 -0.021 0.000 2.431 187 L HA 0.480 4.821 4.340 0.002 0.000 0.260 187 L C -1.931 174.548 176.870 -0.652 0.000 1.098 187 L CA -2.122 52.590 54.840 -0.213 0.000 0.800 187 L CB 0.509 42.455 42.059 -0.188 0.000 1.210 187 L HN 0.179 nan 8.230 nan 0.000 0.465 188 P HA 0.028 nan 4.420 nan 0.000 0.262 188 P C -2.439 174.494 177.300 -0.611 0.000 1.182 188 P CA -0.547 61.717 63.100 -1.393 0.000 0.761 188 P CB -0.280 30.635 31.700 -1.309 0.000 0.795 189 P HA 0.172 nan 4.420 nan 0.000 0.269 189 P C -0.402 176.784 177.300 -0.190 0.000 1.215 189 P CA 0.232 63.209 63.100 -0.205 0.000 0.780 189 P CB 0.734 32.369 31.700 -0.109 0.000 0.898 190 R N 1.401 121.815 120.500 -0.142 0.000 2.621 190 R HA 0.377 4.718 4.340 0.002 0.000 0.292 190 R C -0.408 175.764 176.300 -0.212 0.000 0.969 190 R CA -0.788 55.162 56.100 -0.250 0.000 0.887 190 R CB 1.443 31.516 30.300 -0.379 0.000 1.180 190 R HN 0.317 nan 8.270 nan 0.000 0.450 191 N N 3.184 121.713 118.700 -0.286 0.000 2.558 191 N HA 0.116 4.857 4.740 0.002 0.000 0.233 191 N C -1.135 174.155 175.510 -0.366 0.000 1.038 191 N CA -0.380 52.559 53.050 -0.185 0.000 0.934 191 N CB 0.274 38.685 38.487 -0.127 0.000 1.175 191 N HN 0.422 nan 8.380 nan 0.000 0.512 192 F N 4.860 124.678 119.950 -0.221 0.000 2.619 192 F HA 0.206 4.734 4.527 0.001 0.000 0.350 192 F C 0.274 176.013 175.800 -0.101 0.000 1.259 192 F CA -0.430 57.338 58.000 -0.386 0.000 1.204 192 F CB -0.711 38.249 39.000 -0.067 0.000 1.556 192 F HN 0.304 nan 8.300 nan 0.000 0.650 193 F N 0.522 120.587 119.950 0.191 0.000 3.091 193 F HA -0.203 4.326 4.527 0.002 0.000 0.288 193 F C 1.308 177.211 175.800 0.172 0.000 0.907 193 F CA 0.528 58.629 58.000 0.168 0.000 1.028 193 F CB -1.757 37.358 39.000 0.191 0.000 1.022 193 F HN 0.636 nan 8.300 nan 0.000 0.665 194 G N -1.547 107.374 108.800 0.201 0.000 2.218 194 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 194 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 194 G C -0.081 174.873 174.900 0.090 0.000 0.994 194 G CA -0.213 44.965 45.100 0.130 0.000 0.637 194 G HN 0.368 nan 8.290 nan 0.000 0.505 195 I N 2.365 123.013 120.570 0.131 0.000 2.328 195 I HA 0.451 4.622 4.170 0.002 0.000 0.287 195 I C 0.492 176.683 176.117 0.123 0.000 1.012 195 I CA -1.151 60.195 61.300 0.076 0.000 1.195 195 I CB 1.181 39.178 38.000 -0.005 0.000 1.350 195 I HN -0.109 nan 8.210 nan 0.000 0.464 196 V N 5.474 125.426 119.914 0.063 0.000 2.408 196 V HA 0.182 4.303 4.120 0.002 0.000 0.267 196 V C 0.741 176.867 176.094 0.052 0.000 1.047 196 V CA -0.224 62.108 62.300 0.054 0.000 0.937 196 V CB 1.268 33.103 31.823 0.020 0.000 0.999 196 V HN 0.828 nan 8.190 nan 0.000 0.472 197 S N 3.557 119.316 115.700 0.098 0.000 2.457 197 S HA 0.328 4.799 4.470 0.002 0.000 0.289 197 S C 0.665 175.259 174.600 -0.011 0.000 1.163 197 S CA -0.598 57.634 58.200 0.053 0.000 1.078 197 S CB 0.844 64.140 63.200 0.160 0.000 0.987 197 S HN 0.828 nan 8.310 nan 0.000 0.482 198 E N 2.933 123.103 120.200 -0.051 0.000 2.476 198 E HA 0.342 4.693 4.350 0.002 0.000 0.196 198 E C 0.672 177.229 176.600 -0.072 0.000 1.029 198 E CA -0.227 56.141 56.400 -0.053 0.000 0.896 198 E CB 0.716 30.395 29.700 -0.034 0.000 1.012 198 E HN 0.771 nan 8.360 nan 0.000 0.475 199 G N 0.763 109.494 108.800 -0.114 0.000 2.341 199 G HA2 0.404 4.365 3.960 0.002 0.000 0.299 199 G HA3 0.404 4.365 3.960 0.002 0.000 0.299 199 G C -1.858 172.921 174.900 -0.202 0.000 1.274 199 G CA -0.840 44.182 45.100 -0.128 0.000 0.853 199 G HN 0.022 nan 8.290 nan 0.000 0.493 200 M N 0.111 119.597 119.600 -0.189 0.000 2.378 200 M HA 0.659 5.140 4.480 0.002 0.000 0.289 200 M C -1.396 174.820 176.300 -0.139 0.000 1.136 200 M CA -0.747 54.422 55.300 -0.218 0.000 0.917 200 M CB 1.695 34.244 32.600 -0.086 0.000 1.669 200 M HN 0.345 nan 8.290 nan 0.000 0.461 201 F N 3.548 123.491 119.950 -0.011 0.000 2.484 201 F HA 0.239 4.767 4.527 0.001 0.000 0.360 201 F C 0.124 175.920 175.800 -0.007 0.000 1.101 201 F CA -0.350 57.644 58.000 -0.011 0.000 1.251 201 F CB 0.048 39.038 39.000 -0.016 0.000 1.132 201 F HN 0.331 nan 8.300 nan 0.000 0.570 202 L N 2.385 123.727 121.223 0.199 0.000 2.490 202 L HA 0.471 4.812 4.340 0.002 0.000 0.274 202 L C 0.611 177.535 176.870 0.090 0.000 1.201 202 L CA 0.272 55.176 54.840 0.106 0.000 0.869 202 L CB -0.155 41.946 42.059 0.070 0.000 1.123 202 L HN 0.789 nan 8.230 nan 0.000 0.484 203 G N 1.438 110.276 108.800 0.063 0.000 2.451 203 G HA2 0.773 4.734 3.960 0.002 0.000 0.292 203 G HA3 0.773 4.734 3.960 0.002 0.000 0.292 203 G C -2.188 172.732 174.900 0.033 0.000 1.427 203 G CA 0.031 45.157 45.100 0.044 0.000 0.792 203 G HN 0.822 nan 8.290 nan 0.000 0.498 204 A N -1.415 121.420 122.820 0.024 0.000 2.574 204 A HA 0.818 5.139 4.320 0.002 0.000 0.297 204 A C 1.317 178.911 177.584 0.016 0.000 1.062 204 A CA 0.510 52.559 52.037 0.019 0.000 0.686 204 A CB 1.091 20.100 19.000 0.015 0.000 1.285 204 A HN 2.554 nan 8.150 nan 0.000 0.403 205 G N 1.281 110.090 108.800 0.016 0.000 3.370 205 G HA2 -0.459 3.502 3.960 0.002 0.000 0.324 205 G HA3 -0.459 3.502 3.960 0.002 0.000 0.324 205 G C 0.933 175.841 174.900 0.012 0.000 1.769 205 G CA 2.066 47.174 45.100 0.014 0.000 1.874 205 G HN 1.322 nan 8.290 nan 0.000 0.866 206 E N 0.740 120.946 120.200 0.009 0.000 2.502 206 E HA 0.413 4.764 4.350 0.002 0.000 0.194 206 E C 1.228 177.831 176.600 0.005 0.000 1.062 206 E CA 0.458 56.861 56.400 0.006 0.000 0.867 206 E CB -0.121 29.579 29.700 0.002 0.000 0.888 206 E HN 1.421 nan 8.360 nan 0.000 0.510 207 G N 0.226 109.033 108.800 0.012 0.000 2.466 207 G HA2 -0.198 3.763 3.960 0.002 0.000 0.316 207 G HA3 -0.198 3.763 3.960 0.002 0.000 0.316 207 G C -0.565 174.345 174.900 0.016 0.000 1.270 207 G CA -0.490 44.620 45.100 0.016 0.000 0.982 207 G HN 0.135 nan 8.290 nan 0.000 0.506 208 V N 1.102 121.024 119.914 0.014 0.000 2.655 208 V HA 0.286 4.407 4.120 0.002 0.000 0.300 208 V C 1.350 177.415 176.094 -0.049 0.000 1.044 208 V CA -0.011 62.287 62.300 -0.002 0.000 1.095 208 V CB 0.981 32.780 31.823 -0.040 0.000 0.952 208 V HN 0.616 nan 8.190 nan 0.000 0.485 209 L N 6.171 127.368 121.223 -0.043 0.000 2.433 209 L HA 0.193 4.534 4.340 0.002 0.000 0.275 209 L C 1.040 177.843 176.870 -0.111 0.000 1.128 209 L CA 0.284 55.090 54.840 -0.056 0.000 0.875 209 L CB 0.073 42.115 42.059 -0.030 0.000 1.171 209 L HN 0.694 nan 8.230 nan 0.000 0.463 210 K N 1.520 121.859 120.400 -0.102 0.000 2.374 210 K HA 0.131 4.452 4.320 0.002 0.000 0.202 210 K C 0.471 177.015 176.600 -0.094 0.000 1.040 210 K CA -0.051 56.158 56.287 -0.130 0.000 1.085 210 K CB 0.440 32.869 32.500 -0.119 0.000 0.873 210 K HN 0.341 nan 8.250 nan 0.000 0.539 211 N N 1.235 119.894 118.700 -0.068 0.000 2.553 211 N HA 0.087 4.828 4.740 0.002 0.000 0.298 211 N C -1.061 174.425 175.510 -0.040 0.000 1.596 211 N CA -0.141 52.879 53.050 -0.050 0.000 0.910 211 N CB 0.755 39.219 38.487 -0.038 0.000 1.336 211 N HN -0.191 nan 8.380 nan 0.000 0.497 212 V N 1.579 121.465 119.914 -0.046 0.000 2.599 212 V HA 0.044 4.165 4.120 0.002 0.000 0.300 212 V C 0.614 176.694 176.094 -0.023 0.000 1.034 212 V CA 0.011 62.293 62.300 -0.031 0.000 1.115 212 V CB 0.426 32.231 31.823 -0.029 0.000 0.934 212 V HN 0.077 nan 8.190 nan 0.000 0.485 213 K N 3.313 123.704 120.400 -0.016 0.000 2.144 213 K HA 0.755 5.076 4.320 0.002 0.000 0.270 213 K C 0.386 176.980 176.600 -0.009 0.000 1.005 213 K CA 0.361 56.640 56.287 -0.013 0.000 0.932 213 K CB 1.253 33.747 32.500 -0.010 0.000 1.021 213 K HN 1.139 nan 8.250 nan 0.000 0.462 214 G N 1.285 110.080 108.800 -0.009 0.000 2.334 214 G HA2 -0.071 3.890 3.960 0.002 0.000 0.566 214 G HA3 -0.071 3.890 3.960 0.002 0.000 0.566 214 G C -1.391 173.505 174.900 -0.007 0.000 1.413 214 G CA -1.001 44.095 45.100 -0.006 0.000 0.993 214 G HN 0.419 nan 8.290 nan 0.000 0.642 215 E N -0.057 120.140 120.200 -0.005 0.000 2.366 215 E HA 0.361 4.712 4.350 0.002 0.000 0.266 215 E C 0.888 177.486 176.600 -0.003 0.000 1.051 215 E CA -0.720 55.677 56.400 -0.005 0.000 0.884 215 E CB 1.008 30.705 29.700 -0.005 0.000 1.006 215 E HN 0.387 nan 8.360 nan 0.000 0.417 216 I N 2.219 122.787 120.570 -0.003 0.000 2.741 216 I HA -0.103 4.068 4.170 0.002 0.000 0.288 216 I C 1.536 177.653 176.117 0.001 0.000 1.192 216 I CA 1.263 62.563 61.300 -0.000 0.000 1.426 216 I CB -0.542 37.458 38.000 -0.001 0.000 1.367 216 I HN 0.977 nan 8.210 nan 0.000 0.563 217 G N 4.530 113.333 108.800 0.004 0.000 2.179 217 G HA2 -0.189 3.772 3.960 0.002 0.000 0.260 217 G HA3 -0.189 3.772 3.960 0.002 0.000 0.260 217 G C 0.587 175.488 174.900 0.001 0.000 0.977 217 G CA 0.101 45.203 45.100 0.003 0.000 0.641 217 G HN 1.033 nan 8.290 nan 0.000 0.533 218 G N -0.802 107.998 108.800 0.001 0.000 2.535 218 G HA2 0.673 4.634 3.960 0.002 0.000 0.303 218 G HA3 0.673 4.634 3.960 0.002 0.000 0.303 218 G C -0.104 174.797 174.900 0.002 0.000 1.237 218 G CA -0.890 44.209 45.100 -0.000 0.000 0.986 218 G HN 0.567 nan 8.290 nan 0.000 0.494 219 L N 2.021 123.244 121.223 0.001 0.000 2.410 219 L HA 0.270 4.611 4.340 0.002 0.000 0.273 219 L C -1.516 175.356 176.870 0.004 0.000 1.152 219 L CA -0.978 53.863 54.840 0.003 0.000 0.855 219 L CB 0.757 42.816 42.059 0.000 0.000 1.129 219 L HN 0.297 nan 8.230 nan 0.000 0.463 220 P HA 0.179 nan 4.420 nan 0.000 0.275 220 P C -1.115 176.187 177.300 0.003 0.000 1.228 220 P CA -0.470 62.633 63.100 0.006 0.000 0.786 220 P CB 0.813 32.519 31.700 0.011 0.000 0.927 221 K N 0.500 120.900 120.400 -0.000 0.000 2.203 221 K HA 0.534 4.855 4.320 0.002 0.000 0.251 221 K C 0.681 177.280 176.600 -0.002 0.000 0.944 221 K CA -0.472 55.815 56.287 -0.001 0.000 0.829 221 K CB 1.145 33.643 32.500 -0.003 0.000 1.125 221 K HN 0.713 nan 8.250 nan 0.000 0.430 222 G N 1.973 110.773 108.800 -0.001 0.000 2.198 222 G HA2 -0.222 3.739 3.960 0.002 0.000 0.260 222 G HA3 -0.222 3.739 3.960 0.002 0.000 0.260 222 G C 0.096 174.996 174.900 0.000 0.000 1.025 222 G CA -0.333 44.767 45.100 -0.001 0.000 0.769 222 G HN 0.402 nan 8.290 nan 0.000 0.507 223 I N 1.378 121.950 120.570 0.003 0.000 2.533 223 I HA 0.178 4.349 4.170 0.002 0.000 0.284 223 I C -1.308 174.812 176.117 0.006 0.000 1.109 223 I CA -2.351 58.952 61.300 0.005 0.000 1.412 223 I CB 0.122 38.128 38.000 0.009 0.000 1.396 223 I HN -0.034 nan 8.210 nan 0.000 0.543 224 P HA 0.173 nan 4.420 nan 0.000 0.271 224 P C 1.113 178.418 177.300 0.008 0.000 1.216 224 P CA -0.355 62.749 63.100 0.006 0.000 0.771 224 P CB 0.816 32.519 31.700 0.005 0.000 0.864 225 L N 1.845 123.074 121.223 0.009 0.000 2.127 225 L HA -0.203 4.138 4.340 0.002 0.000 0.211 225 L C 2.209 179.085 176.870 0.010 0.000 1.089 225 L CA 1.430 56.276 54.840 0.010 0.000 0.757 225 L CB -0.706 41.360 42.059 0.011 0.000 0.899 225 L HN 0.485 nan 8.230 nan 0.000 0.434 226 E N 0.876 121.082 120.200 0.010 0.000 2.265 226 E HA -0.199 4.152 4.350 0.002 0.000 0.196 226 E C 1.932 178.540 176.600 0.012 0.000 0.996 226 E CA 1.313 57.720 56.400 0.010 0.000 0.832 226 E CB -0.333 29.373 29.700 0.010 0.000 0.756 226 E HN 0.465 nan 8.360 nan 0.000 0.491 227 A N 0.998 123.826 122.820 0.014 0.000 2.235 227 A HA 0.130 4.451 4.320 0.002 0.000 0.208 227 A C 2.048 179.644 177.584 0.020 0.000 1.172 227 A CA 0.195 52.243 52.037 0.018 0.000 0.786 227 A CB -0.459 18.552 19.000 0.019 0.000 0.804 227 A HN 0.197 nan 8.150 nan 0.000 0.479 228 L N -1.103 120.128 121.223 0.014 0.000 2.554 228 L HA 0.037 4.378 4.340 0.002 0.000 0.225 228 L C 1.681 178.554 176.870 0.004 0.000 1.104 228 L CA -0.075 54.772 54.840 0.010 0.000 0.866 228 L CB -0.309 41.754 42.059 0.007 0.000 1.047 228 L HN 0.257 nan 8.230 nan 0.000 0.468 229 N N 0.924 119.628 118.700 0.007 0.000 2.084 229 N HA -0.187 4.554 4.740 0.002 0.000 0.190 229 N C 1.614 177.125 175.510 0.003 0.000 1.030 229 N CA 1.399 54.450 53.050 0.003 0.000 0.849 229 N CB -0.051 38.440 38.487 0.007 0.000 1.012 229 N HN 0.416 nan 8.380 nan 0.000 0.423 230 E N 0.030 120.236 120.200 0.010 0.000 2.077 230 E HA -0.096 4.255 4.350 0.002 0.000 0.193 230 E C 1.714 178.317 176.600 0.005 0.000 0.989 230 E CA 1.267 57.674 56.400 0.012 0.000 0.800 230 E CB -0.139 29.574 29.700 0.021 0.000 0.746 230 E HN 0.328 nan 8.360 nan 0.000 0.452 231 T N 0.865 115.422 114.554 0.004 0.000 2.746 231 T HA -0.144 4.207 4.350 0.002 0.000 0.267 231 T C 1.808 176.499 174.700 -0.015 0.000 1.039 231 T CA 1.019 63.118 62.100 -0.002 0.000 1.142 231 T CB -0.126 68.745 68.868 0.005 0.000 0.866 231 T HN 0.124 nan 8.240 nan 0.000 0.444 232 R N 0.980 121.464 120.500 -0.027 0.000 2.073 232 R HA -0.062 4.279 4.340 0.002 0.000 0.234 232 R C 2.425 178.697 176.300 -0.046 0.000 1.134 232 R CA 1.380 57.443 56.100 -0.061 0.000 0.952 232 R CB -0.328 29.931 30.300 -0.068 0.000 0.850 232 R HN 0.342 nan 8.270 nan 0.000 0.433 233 N N 0.760 119.449 118.700 -0.019 0.000 2.120 233 N HA -0.144 4.597 4.740 0.002 0.000 0.188 233 N C 1.660 177.177 175.510 0.011 0.000 1.024 233 N CA 1.553 54.602 53.050 -0.002 0.000 0.852 233 N CB -0.393 38.097 38.487 0.005 0.000 1.003 233 N HN 0.222 nan 8.380 nan 0.000 0.424 234 A N 0.665 123.489 122.820 0.008 0.000 1.902 234 A HA -0.074 4.247 4.320 0.002 0.000 0.217 234 A C 2.525 180.139 177.584 0.049 0.000 1.181 234 A CA 1.282 53.326 52.037 0.012 0.000 0.623 234 A CB -0.758 18.233 19.000 -0.015 0.000 0.818 234 A HN 0.108 nan 8.150 nan 0.000 0.443 235 V N 0.097 120.038 119.914 0.045 0.000 2.295 235 V HA -0.272 3.849 4.120 0.002 0.000 0.246 235 V C 2.412 178.599 176.094 0.155 0.000 1.049 235 V CA 2.304 64.673 62.300 0.114 0.000 1.024 235 V CB -0.873 30.982 31.823 0.052 0.000 0.648 235 V HN 0.644 nan 8.190 nan 0.000 0.447 236 E N 0.259 120.499 120.200 0.066 0.000 2.085 236 E HA -0.229 4.122 4.350 0.002 0.000 0.194 236 E C 2.308 178.967 176.600 0.098 0.000 0.994 236 E CA 1.362 57.812 56.400 0.083 0.000 0.801 236 E CB -0.351 29.373 29.700 0.039 0.000 0.743 236 E HN 0.609 nan 8.360 nan 0.000 0.453 237 A N 1.017 123.891 122.820 0.090 0.000 1.902 237 A HA -0.195 4.126 4.320 0.002 0.000 0.217 237 A C 1.971 179.634 177.584 0.132 0.000 1.181 237 A CA 1.102 53.189 52.037 0.084 0.000 0.623 237 A CB -0.687 18.349 19.000 0.059 0.000 0.818 237 A HN 0.336 nan 8.150 nan 0.000 0.443 238 F N 0.727 120.679 119.950 0.002 0.000 2.134 238 F HA -0.122 4.406 4.527 0.001 0.000 0.299 238 F C 1.820 177.646 175.800 0.044 0.000 1.097 238 F CA 1.548 59.553 58.000 0.009 0.000 1.264 238 F CB -0.359 38.648 39.000 0.011 0.000 1.001 238 F HN 0.137 nan 8.300 nan 0.000 0.479 239 L N -1.046 120.169 121.223 -0.014 0.000 2.201 239 L HA -0.047 4.294 4.340 0.002 0.000 0.212 239 L C 0.445 177.255 176.870 -0.100 0.000 1.105 239 L CA 0.876 55.641 54.840 -0.126 0.000 0.775 239 L CB -0.450 41.643 42.059 0.057 0.000 0.913 239 L HN 0.107 nan 8.230 nan 0.000 0.440 240 K N 0.000 120.380 120.400 -0.033 0.000 2.780 240 K HA 0.000 4.321 4.320 0.002 0.000 0.191 240 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 240 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543