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 1g4x_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHA PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAILAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.192 176.300 -0.180 0.000 1.140 5 M CA 0.000 55.083 55.300 -0.362 0.000 0.988 5 M CB 0.000 32.381 32.600 -0.365 0.000 1.302 6 F N 0.645 120.593 119.950 -0.003 0.000 2.668 6 F HA 0.279 4.819 4.527 0.022 0.000 0.297 6 F C 1.461 177.259 175.800 -0.003 0.000 1.124 6 F CA -0.199 57.799 58.000 -0.003 0.000 1.353 6 F CB 0.068 39.066 39.000 -0.003 0.000 0.992 6 F HN 0.097 nan 8.300 nan 0.000 0.524 7 E N 0.511 120.765 120.200 0.089 0.000 2.158 7 E HA -0.051 4.312 4.350 0.021 0.000 0.191 7 E C 1.100 177.728 176.600 0.048 0.000 0.982 7 E CA 0.631 57.061 56.400 0.051 0.000 0.823 7 E CB 0.060 29.762 29.700 0.002 0.000 0.766 7 E HN 0.294 nan 8.360 nan 0.000 0.468 8 N N 0.477 119.205 118.700 0.048 0.000 2.338 8 N HA 0.180 4.933 4.740 0.021 0.000 0.251 8 N C -0.688 174.850 175.510 0.046 0.000 1.199 8 N CA -0.020 53.052 53.050 0.037 0.000 0.879 8 N CB 0.866 39.366 38.487 0.023 0.000 1.159 8 N HN 0.075 nan 8.380 nan 0.000 0.514 9 I N 1.111 121.722 120.570 0.068 0.000 2.496 9 I HA 0.000 4.183 4.170 0.021 0.000 0.285 9 I C 0.992 177.130 176.117 0.035 0.000 1.080 9 I CA 0.418 61.755 61.300 0.060 0.000 1.404 9 I CB 1.153 39.205 38.000 0.085 0.000 1.403 9 I HN -0.145 nan 8.210 nan 0.000 0.539 10 T N 5.571 120.138 114.554 0.022 0.000 2.904 10 T HA 0.465 4.828 4.350 0.021 0.000 0.290 10 T C 0.131 174.833 174.700 0.004 0.000 1.018 10 T CA -0.552 61.555 62.100 0.012 0.000 1.075 10 T CB 0.820 69.693 68.868 0.009 0.000 0.986 10 T HN 0.679 nan 8.240 nan 0.000 0.523 11 A N 2.360 125.181 122.820 0.001 0.000 2.388 11 A HA 0.668 5.001 4.320 0.021 0.000 0.257 11 A C 0.488 178.067 177.584 -0.010 0.000 1.095 11 A CA -0.449 51.584 52.037 -0.006 0.000 0.791 11 A CB -0.013 18.984 19.000 -0.004 0.000 1.029 11 A HN 1.063 nan 8.150 nan 0.000 0.489 12 A N 3.506 126.316 122.820 -0.017 0.000 2.388 12 A HA 0.605 4.937 4.320 0.021 0.000 0.257 12 A C -1.378 176.195 177.584 -0.018 0.000 1.095 12 A CA -1.130 50.894 52.037 -0.021 0.000 0.791 12 A CB -0.573 18.409 19.000 -0.030 0.000 1.029 12 A HN 0.814 nan 8.150 nan 0.000 0.489 13 P HA 0.326 nan 4.420 nan 0.000 0.270 13 P C -0.208 177.083 177.300 -0.015 0.000 1.223 13 P CA -0.070 63.023 63.100 -0.012 0.000 0.785 13 P CB 0.541 32.234 31.700 -0.011 0.000 0.923 14 A N 1.249 124.065 122.820 -0.007 0.000 2.450 14 A HA 0.134 4.467 4.320 0.021 0.000 0.255 14 A C 0.226 177.804 177.584 -0.010 0.000 1.096 14 A CA -0.301 51.733 52.037 -0.005 0.000 0.778 14 A CB -0.545 18.460 19.000 0.008 0.000 1.031 14 A HN 0.632 nan 8.150 nan 0.000 0.494 15 D N 4.193 124.580 120.400 -0.022 0.000 2.338 15 D HA 0.234 4.887 4.640 0.021 0.000 0.255 15 D C -0.862 175.431 176.300 -0.013 0.000 1.237 15 D CA -1.320 52.658 54.000 -0.036 0.000 0.883 15 D CB 0.836 41.597 40.800 -0.066 0.000 1.087 15 D HN 0.256 nan 8.370 nan 0.000 0.485 16 P HA -0.307 nan 4.420 nan 0.000 0.225 16 P C 1.766 179.108 177.300 0.070 0.000 1.154 16 P CA 1.548 64.675 63.100 0.045 0.000 0.933 16 P CB -0.175 31.561 31.700 0.062 0.000 0.790 17 I N -1.481 119.134 120.570 0.075 0.000 2.226 17 I HA -0.087 4.095 4.170 0.021 0.000 0.245 17 I C 1.286 177.442 176.117 0.064 0.000 1.100 17 I CA 1.289 62.650 61.300 0.101 0.000 1.374 17 I CB -0.526 37.562 38.000 0.147 0.000 1.057 17 I HN -0.154 nan 8.210 nan 0.000 0.413 18 L N 1.338 122.582 121.223 0.034 0.000 2.556 18 L HA 0.624 4.977 4.340 0.021 0.000 0.245 18 L C 0.218 177.108 176.870 0.033 0.000 1.174 18 L CA 0.474 55.332 54.840 0.029 0.000 1.117 18 L CB -0.582 41.481 42.059 0.007 0.000 1.409 18 L HN 0.378 nan 8.230 nan 0.000 0.411 19 G N 1.978 110.812 108.800 0.058 0.000 3.680 19 G HA2 0.075 4.048 3.960 0.021 0.000 0.211 19 G HA3 0.075 4.048 3.960 0.021 0.000 0.211 19 G C 0.926 175.892 174.900 0.109 0.000 1.509 19 G CA 0.193 45.334 45.100 0.069 0.000 0.868 19 G HN 0.334 nan 8.290 nan 0.000 0.759 20 L N 1.409 122.711 121.223 0.132 0.000 2.012 20 L HA -0.052 4.301 4.340 0.021 0.000 0.210 20 L C 3.376 180.354 176.870 0.180 0.000 1.073 20 L CA 1.664 56.627 54.840 0.206 0.000 0.748 20 L CB -0.438 41.744 42.059 0.204 0.000 0.891 20 L HN 0.334 nan 8.230 nan 0.000 0.431 21 A N -0.108 122.773 122.820 0.102 0.000 1.958 21 A HA -0.279 4.054 4.320 0.021 0.000 0.221 21 A C 1.875 179.524 177.584 0.108 0.000 1.178 21 A CA 2.270 54.358 52.037 0.086 0.000 0.642 21 A CB -0.534 18.496 19.000 0.049 0.000 0.816 21 A HN 0.425 nan 8.150 nan 0.000 0.453 22 D N -0.233 120.222 120.400 0.092 0.000 2.103 22 D HA -0.059 4.594 4.640 0.021 0.000 0.199 22 D C 1.954 178.307 176.300 0.089 0.000 0.978 22 D CA 0.952 54.995 54.000 0.073 0.000 0.829 22 D CB -0.410 40.426 40.800 0.060 0.000 0.981 22 D HN 0.441 nan 8.370 nan 0.000 0.464 23 L N -0.075 121.240 121.223 0.153 0.000 2.127 23 L HA -0.173 4.179 4.340 0.021 0.000 0.211 23 L C 2.306 179.286 176.870 0.184 0.000 1.089 23 L CA 0.738 55.719 54.840 0.235 0.000 0.757 23 L CB -0.259 42.033 42.059 0.388 0.000 0.899 23 L HN -0.026 nan 8.230 nan 0.000 0.434 24 F N 1.292 121.117 119.950 -0.208 0.000 2.128 24 F HA -0.187 4.352 4.527 0.020 0.000 0.295 24 F C 2.669 178.290 175.800 -0.298 0.000 1.100 24 F CA 1.521 59.126 58.000 -0.658 0.000 1.260 24 F CB -0.167 38.434 39.000 -0.665 0.000 1.009 24 F HN -0.018 nan 8.300 nan 0.000 0.476 25 R N 1.205 121.626 120.500 -0.130 0.000 2.115 25 R HA 0.048 4.400 4.340 0.021 0.000 0.230 25 R C 1.609 177.811 176.300 -0.163 0.000 1.111 25 R CA 1.381 57.380 56.100 -0.168 0.000 0.976 25 R CB -1.680 28.602 30.300 -0.030 0.000 0.870 25 R HN 0.169 nan 8.270 nan 0.000 0.445 26 A N 0.617 123.380 122.820 -0.094 0.000 2.310 26 A HA 0.086 4.419 4.320 0.021 0.000 0.230 26 A C -0.599 176.947 177.584 -0.063 0.000 1.294 26 A CA 0.064 52.068 52.037 -0.055 0.000 0.898 26 A CB -0.646 18.354 19.000 0.001 0.000 0.917 26 A HN 0.447 nan 8.150 nan 0.000 0.491 27 D N -0.880 119.429 120.400 -0.152 0.000 2.344 27 D HA 0.235 4.888 4.640 0.021 0.000 0.239 27 D C 0.958 177.171 176.300 -0.145 0.000 1.064 27 D CA -0.386 53.548 54.000 -0.110 0.000 0.829 27 D CB 0.889 41.615 40.800 -0.124 0.000 1.129 27 D HN 0.118 nan 8.370 nan 0.000 0.506 28 E N 3.168 123.323 120.200 -0.075 0.000 2.371 28 E HA -0.033 4.329 4.350 0.021 0.000 0.194 28 E C 0.014 176.578 176.600 -0.060 0.000 1.012 28 E CA 0.222 56.581 56.400 -0.069 0.000 0.860 28 E CB 0.290 29.966 29.700 -0.040 0.000 0.811 28 E HN 0.373 nan 8.360 nan 0.000 0.502 29 R N 1.643 122.118 120.500 -0.042 0.000 2.585 29 R HA -0.005 4.348 4.340 0.021 0.000 0.275 29 R C -1.196 175.088 176.300 -0.026 0.000 1.018 29 R CA -0.516 55.575 56.100 -0.015 0.000 1.072 29 R CB 0.036 30.353 30.300 0.028 0.000 0.953 29 R HN 0.132 nan 8.270 nan 0.000 0.419 30 P HA -0.095 nan 4.420 nan 0.000 0.214 30 P C 0.430 177.739 177.300 0.015 0.000 1.162 30 P CA 1.406 64.503 63.100 -0.004 0.000 0.879 30 P CB 0.210 31.913 31.700 0.005 0.000 0.786 31 G N 0.962 109.789 108.800 0.046 0.000 3.782 31 G HA2 0.167 4.140 3.960 0.021 0.000 0.288 31 G HA3 0.167 4.140 3.960 0.021 0.000 0.288 31 G C 0.160 175.131 174.900 0.117 0.000 1.300 31 G CA -0.491 44.653 45.100 0.072 0.000 1.261 31 G HN 0.375 nan 8.290 nan 0.000 0.591 32 K N 0.084 120.552 120.400 0.114 0.000 2.270 32 K HA 0.567 4.900 4.320 0.021 0.000 0.276 32 K C -0.712 176.104 176.600 0.359 0.000 1.023 32 K CA -0.303 56.119 56.287 0.225 0.000 0.955 32 K CB 1.554 34.081 32.500 0.045 0.000 0.975 32 K HN 0.045 nan 8.250 nan 0.000 0.471 33 I N 1.854 122.681 120.570 0.430 0.000 2.498 33 I HA 0.171 4.354 4.170 0.021 0.000 0.290 33 I C -0.887 175.292 176.117 0.104 0.000 1.032 33 I CA -1.036 60.410 61.300 0.242 0.000 1.073 33 I CB 2.018 40.097 38.000 0.132 0.000 1.251 33 I HN 0.675 nan 8.210 nan 0.000 0.426 34 N N 6.513 125.013 118.700 -0.334 0.000 2.476 34 N HA 0.410 5.163 4.740 0.021 0.000 0.257 34 N C -0.157 175.181 175.510 -0.287 0.000 0.970 34 N CA -0.342 52.349 53.050 -0.599 0.000 0.938 34 N CB 1.303 38.945 38.487 -1.408 0.000 1.144 34 N HN 0.609 nan 8.380 nan 0.000 0.500 35 L N 1.485 122.630 121.223 -0.131 0.000 2.607 35 L HA 0.367 4.719 4.340 0.021 0.000 0.228 35 L C 1.513 178.351 176.870 -0.053 0.000 1.123 35 L CA -0.045 54.734 54.840 -0.102 0.000 0.890 35 L CB 0.528 42.543 42.059 -0.074 0.000 1.103 35 L HN 0.537 nan 8.230 nan 0.000 0.468 36 G N 0.485 109.265 108.800 -0.033 0.000 3.678 36 G HA2 0.220 4.192 3.960 0.021 0.000 0.287 36 G HA3 0.220 4.192 3.960 0.021 0.000 0.287 36 G C 1.173 176.098 174.900 0.043 0.000 1.280 36 G CA -0.277 44.844 45.100 0.036 0.000 1.118 36 G HN 0.409 nan 8.290 nan 0.000 0.563 37 I N -2.969 117.603 120.570 0.003 0.000 2.716 37 I HA 0.232 4.415 4.170 0.021 0.000 0.259 37 I C 1.996 178.183 176.117 0.117 0.000 1.172 37 I CA 0.507 61.810 61.300 0.005 0.000 1.478 37 I CB -0.003 37.943 38.000 -0.090 0.000 1.104 37 I HN 0.198 nan 8.210 nan 0.000 0.439 38 G N 1.432 110.392 108.800 0.268 0.000 2.196 38 G HA2 -0.259 3.714 3.960 0.021 0.000 0.268 38 G HA3 -0.259 3.714 3.960 0.021 0.000 0.268 38 G C 0.267 175.354 174.900 0.312 0.000 0.975 38 G CA 0.552 45.932 45.100 0.467 0.000 0.648 38 G HN 0.393 nan 8.290 nan 0.000 0.538 39 V N -0.665 119.299 119.914 0.085 0.000 3.074 39 V HA 0.703 4.836 4.120 0.021 0.000 0.314 39 V C -0.194 175.925 176.094 0.042 0.000 1.117 39 V CA -1.238 61.049 62.300 -0.022 0.000 1.014 39 V CB 2.036 33.687 31.823 -0.287 0.000 1.057 39 V HN 0.365 nan 8.190 nan 0.000 0.438 40 Y N 3.508 123.851 120.300 0.072 0.000 2.299 40 Y HA 0.520 5.081 4.550 0.019 0.000 0.326 40 Y C -0.028 175.902 175.900 0.050 0.000 1.164 40 Y CA -0.037 58.108 58.100 0.074 0.000 1.234 40 Y CB 0.736 39.330 38.460 0.222 0.000 1.219 40 Y HN 0.409 nan 8.280 nan 0.000 0.497 41 K N 4.582 124.535 120.400 -0.744 0.000 2.375 41 K HA 0.237 4.569 4.320 0.021 0.000 0.249 41 K C -1.087 174.978 176.600 -0.891 0.000 0.942 41 K CA -0.823 55.128 56.287 -0.559 0.000 0.806 41 K CB 1.663 33.970 32.500 -0.322 0.000 1.227 41 K HN 0.844 nan 8.250 nan 0.000 0.430 42 D N -0.280 119.876 120.400 -0.406 0.000 2.511 42 D HA 0.076 4.729 4.640 0.021 0.000 0.276 42 D C 0.757 176.972 176.300 -0.141 0.000 1.220 42 D CA -0.332 53.543 54.000 -0.209 0.000 1.077 42 D CB 0.488 41.303 40.800 0.026 0.000 1.126 42 D HN 0.461 nan 8.370 nan 0.000 0.583 43 E N -1.428 118.737 120.200 -0.057 0.000 2.219 43 E HA -0.159 4.204 4.350 0.021 0.000 0.198 43 E C 1.238 177.814 176.600 -0.039 0.000 0.998 43 E CA 1.723 58.096 56.400 -0.044 0.000 0.818 43 E CB -0.122 29.569 29.700 -0.014 0.000 0.741 43 E HN 0.674 nan 8.360 nan 0.000 0.477 44 T N -3.622 110.913 114.554 -0.031 0.000 3.144 44 T HA 0.262 4.624 4.350 0.021 0.000 0.249 44 T C 1.205 175.888 174.700 -0.029 0.000 1.089 44 T CA 0.354 62.442 62.100 -0.019 0.000 0.989 44 T CB 0.653 69.520 68.868 -0.002 0.000 0.992 44 T HN 0.186 nan 8.240 nan 0.000 0.540 45 G N 0.923 109.687 108.800 -0.060 0.000 2.198 45 G HA2 -0.209 3.763 3.960 0.021 0.000 0.257 45 G HA3 -0.209 3.763 3.960 0.021 0.000 0.257 45 G C -0.217 174.652 174.900 -0.052 0.000 1.042 45 G CA 0.030 45.088 45.100 -0.070 0.000 0.791 45 G HN 0.651 nan 8.290 nan 0.000 0.502 46 K N -0.299 120.074 120.400 -0.044 0.000 2.281 46 K HA 0.784 5.116 4.320 0.021 0.000 0.242 46 K C 0.110 176.716 176.600 0.011 0.000 0.971 46 K CA -0.477 55.807 56.287 -0.006 0.000 0.834 46 K CB 1.510 34.024 32.500 0.022 0.000 1.181 46 K HN -0.001 nan 8.250 nan 0.000 0.435 47 T N 3.608 118.195 114.554 0.055 0.000 3.253 47 T HA 0.370 4.732 4.350 0.021 0.000 0.391 47 T C -2.289 172.520 174.700 0.182 0.000 1.527 47 T CA -1.394 60.791 62.100 0.142 0.000 1.268 47 T CB 0.399 69.325 68.868 0.096 0.000 1.126 47 T HN 0.346 nan 8.240 nan 0.000 0.620 48 P HA 0.376 nan 4.420 nan 0.000 0.274 48 P C -0.316 177.093 177.300 0.181 0.000 1.256 48 P CA -0.763 62.431 63.100 0.157 0.000 0.795 48 P CB 0.572 32.353 31.700 0.135 0.000 1.038 49 V N 1.900 121.900 119.914 0.144 0.000 2.465 49 V HA 0.278 4.411 4.120 0.021 0.000 0.279 49 V C -0.231 175.939 176.094 0.126 0.000 1.045 49 V CA -0.749 61.637 62.300 0.144 0.000 0.938 49 V CB -0.137 31.760 31.823 0.123 0.000 0.986 49 V HN 0.308 nan 8.190 nan 0.000 0.467 50 L N 5.680 126.982 121.223 0.132 0.000 2.483 50 L HA 0.165 4.518 4.340 0.021 0.000 0.276 50 L C 1.912 178.841 176.870 0.098 0.000 1.213 50 L CA 0.101 55.011 54.840 0.115 0.000 0.843 50 L CB 0.466 42.605 42.059 0.134 0.000 1.107 50 L HN 0.817 nan 8.230 nan 0.000 0.487 51 T N -0.226 114.376 114.554 0.078 0.000 2.720 51 T HA -0.181 4.181 4.350 0.021 0.000 0.268 51 T C 1.908 176.650 174.700 0.070 0.000 1.037 51 T CA 1.838 63.977 62.100 0.065 0.000 1.144 51 T CB -0.131 68.766 68.868 0.048 0.000 0.864 51 T HN 0.869 nan 8.240 nan 0.000 0.444 52 S N 1.842 117.593 115.700 0.085 0.000 2.399 52 S HA -0.101 4.382 4.470 0.021 0.000 0.231 52 S C 2.342 176.989 174.600 0.079 0.000 1.022 52 S CA 1.145 59.398 58.200 0.088 0.000 0.983 52 S CB -0.972 62.309 63.200 0.136 0.000 0.803 52 S HN 0.532 nan 8.310 nan 0.000 0.480 53 V N -0.249 119.723 119.914 0.096 0.000 2.591 53 V HA 0.077 4.210 4.120 0.021 0.000 0.249 53 V C 2.244 178.378 176.094 0.066 0.000 1.053 53 V CA 1.181 63.526 62.300 0.074 0.000 1.068 53 V CB -0.668 31.213 31.823 0.097 0.000 0.689 53 V HN 0.151 nan 8.190 nan 0.000 0.462 54 K N 1.160 121.605 120.400 0.076 0.000 2.057 54 K HA -0.118 4.215 4.320 0.021 0.000 0.207 54 K C 2.191 178.832 176.600 0.069 0.000 1.049 54 K CA 1.973 58.304 56.287 0.074 0.000 0.931 54 K CB -0.406 32.135 32.500 0.068 0.000 0.714 54 K HN 0.577 nan 8.250 nan 0.000 0.440 55 K N 0.252 120.688 120.400 0.061 0.000 2.057 55 K HA -0.057 4.276 4.320 0.021 0.000 0.206 55 K C 2.181 178.823 176.600 0.071 0.000 1.050 55 K CA 1.185 57.508 56.287 0.060 0.000 0.935 55 K CB -0.135 32.391 32.500 0.043 0.000 0.715 55 K HN 0.087 nan 8.250 nan 0.000 0.439 56 A N 1.700 124.547 122.820 0.045 0.000 1.933 56 A HA -0.198 4.135 4.320 0.021 0.000 0.218 56 A C 1.865 179.503 177.584 0.090 0.000 1.175 56 A CA 1.440 53.498 52.037 0.036 0.000 0.628 56 A CB -0.322 18.660 19.000 -0.030 0.000 0.814 56 A HN 0.293 nan 8.150 nan 0.000 0.444 57 E N -1.040 119.205 120.200 0.076 0.000 2.106 57 E HA -0.225 4.138 4.350 0.021 0.000 0.192 57 E C 2.204 178.875 176.600 0.118 0.000 0.984 57 E CA 1.234 57.702 56.400 0.114 0.000 0.806 57 E CB -0.099 29.689 29.700 0.147 0.000 0.750 57 E HN 0.687 nan 8.360 nan 0.000 0.458 58 Q N 0.273 120.137 119.800 0.107 0.000 2.084 58 Q HA -0.215 4.138 4.340 0.021 0.000 0.202 58 Q C 1.801 177.857 176.000 0.093 0.000 0.978 58 Q CA 1.442 57.296 55.803 0.086 0.000 0.844 58 Q CB -0.408 28.378 28.738 0.079 0.000 0.898 58 Q HN 0.399 nan 8.270 nan 0.000 0.426 59 Y N 0.099 120.404 120.300 0.008 0.000 2.114 59 Y HA -0.203 4.357 4.550 0.016 0.000 0.284 59 Y C 1.674 177.573 175.900 -0.002 0.000 1.143 59 Y CA 1.918 60.018 58.100 -0.000 0.000 1.135 59 Y CB -0.211 38.244 38.460 -0.009 0.000 0.980 59 Y HN 0.146 nan 8.280 nan 0.000 0.499 60 L N -0.665 120.616 121.223 0.097 0.000 2.046 60 L HA -0.224 4.128 4.340 0.021 0.000 0.208 60 L C 2.434 179.276 176.870 -0.047 0.000 1.077 60 L CA 1.205 56.050 54.840 0.008 0.000 0.747 60 L CB -0.780 41.323 42.059 0.075 0.000 0.896 60 L HN 0.340 nan 8.230 nan 0.000 0.432 61 L N 0.047 121.265 121.223 -0.008 0.000 2.046 61 L HA -0.211 4.141 4.340 0.021 0.000 0.208 61 L C 2.346 179.175 176.870 -0.068 0.000 1.077 61 L CA 1.816 56.643 54.840 -0.022 0.000 0.747 61 L CB -0.437 41.624 42.059 0.003 0.000 0.896 61 L HN 0.221 nan 8.230 nan 0.000 0.432 62 E N -0.971 119.163 120.200 -0.109 0.000 2.158 62 E HA -0.124 4.239 4.350 0.021 0.000 0.191 62 E C 1.493 177.977 176.600 -0.194 0.000 0.982 62 E CA 1.202 57.520 56.400 -0.136 0.000 0.823 62 E CB -0.039 29.577 29.700 -0.139 0.000 0.766 62 E HN 0.584 nan 8.360 nan 0.000 0.468 63 N N 0.000 118.523 118.700 -0.295 0.000 2.322 63 N HA 0.026 4.778 4.740 0.021 0.000 0.181 63 N C 0.112 175.522 175.510 -0.166 0.000 1.088 63 N CA 0.084 52.958 53.050 -0.294 0.000 0.885 63 N CB 0.569 38.722 38.487 -0.555 0.000 1.013 63 N HN 0.064 nan 8.380 nan 0.000 0.472 67 T N 0.545 115.076 114.554 -0.039 0.000 2.885 67 T HA 0.554 4.916 4.350 0.021 0.000 0.322 67 T C -1.456 173.213 174.700 -0.051 0.000 1.387 67 T CA -0.603 61.471 62.100 -0.044 0.000 1.041 67 T CB 1.741 70.587 68.868 -0.036 0.000 1.287 67 T HN -0.054 nan 8.240 nan 0.000 0.491 68 K N 2.608 122.965 120.400 -0.072 0.000 2.618 68 K HA 0.222 4.555 4.320 0.021 0.000 0.207 68 K C 0.513 177.028 176.600 -0.141 0.000 1.058 68 K CA -0.317 55.916 56.287 -0.090 0.000 1.086 68 K CB -0.066 32.376 32.500 -0.098 0.000 0.827 68 K HN 0.609 nan 8.250 nan 0.000 0.481 69 N N 0.706 119.337 118.700 -0.116 0.000 2.441 69 N HA -0.027 4.726 4.740 0.021 0.000 0.251 69 N C -0.540 174.917 175.510 -0.087 0.000 1.242 69 N CA -0.161 52.805 53.050 -0.140 0.000 0.898 69 N CB 0.437 38.895 38.487 -0.048 0.000 1.100 69 N HN -0.089 nan 8.380 nan 0.000 0.443 70 Y N 1.704 122.001 120.300 -0.004 0.000 2.903 70 Y HA -0.073 4.492 4.550 0.024 0.000 0.338 70 Y C 0.807 176.706 175.900 -0.002 0.000 1.265 70 Y CA 0.255 58.354 58.100 -0.002 0.000 1.532 70 Y CB 0.264 38.723 38.460 -0.001 0.000 1.293 70 Y HN 0.278 nan 8.280 nan 0.000 0.609 71 L N 2.177 123.509 121.223 0.181 0.000 2.468 71 L HA 0.438 4.791 4.340 0.021 0.000 0.254 71 L C 1.242 178.169 176.870 0.095 0.000 1.171 71 L CA -0.580 54.321 54.840 0.100 0.000 0.809 71 L CB 0.247 42.341 42.059 0.059 0.000 1.155 71 L HN 0.814 nan 8.230 nan 0.000 0.473 72 G N -0.167 108.670 108.800 0.063 0.000 2.667 72 G HA2 0.199 4.172 3.960 0.021 0.000 0.250 72 G HA3 0.199 4.172 3.960 0.021 0.000 0.250 72 G C 1.023 175.939 174.900 0.027 0.000 1.212 72 G CA -0.586 44.538 45.100 0.040 0.000 0.874 72 G HN 0.460 nan 8.290 nan 0.000 0.561 73 I N 1.026 121.587 120.570 -0.014 0.000 2.185 73 I HA -0.158 4.025 4.170 0.021 0.000 0.246 73 I C 2.155 178.269 176.117 -0.005 0.000 1.088 73 I CA 1.489 62.756 61.300 -0.054 0.000 1.347 73 I CB -0.944 36.981 38.000 -0.126 0.000 1.041 73 I HN 0.619 nan 8.210 nan 0.000 0.415 74 D N 0.026 120.452 120.400 0.043 0.000 2.325 74 D HA 0.266 4.919 4.640 0.021 0.000 0.225 74 D C 1.189 177.583 176.300 0.156 0.000 1.096 74 D CA 0.663 54.748 54.000 0.142 0.000 0.844 74 D CB -0.163 40.815 40.800 0.296 0.000 0.925 74 D HN 0.397 nan 8.370 nan 0.000 0.513 75 G N 1.234 110.091 108.800 0.095 0.000 2.593 75 G HA2 -0.241 3.732 3.960 0.021 0.000 0.237 75 G HA3 -0.241 3.732 3.960 0.021 0.000 0.237 75 G C -0.235 174.704 174.900 0.065 0.000 1.312 75 G CA -0.198 44.933 45.100 0.051 0.000 0.896 75 G HN 0.722 nan 8.290 nan 0.000 0.574 76 I N -0.173 120.418 120.570 0.034 0.000 2.365 76 I HA 0.640 4.823 4.170 0.021 0.000 0.291 76 I C -0.953 175.232 176.117 0.113 0.000 1.004 76 I CA -1.749 59.583 61.300 0.053 0.000 1.311 76 I CB 1.902 39.904 38.000 0.002 0.000 1.401 76 I HN 0.258 nan 8.210 nan 0.000 0.491 77 P HA -0.171 nan 4.420 nan 0.000 0.215 77 P C 1.154 178.497 177.300 0.070 0.000 1.157 77 P CA 1.414 64.562 63.100 0.079 0.000 0.874 77 P CB 0.086 31.819 31.700 0.054 0.000 0.790 78 E N -1.530 118.704 120.200 0.058 0.000 2.118 78 E HA -0.201 4.161 4.350 0.021 0.000 0.195 78 E C 1.910 178.531 176.600 0.034 0.000 0.992 78 E CA 0.992 57.410 56.400 0.031 0.000 0.804 78 E CB -0.711 28.999 29.700 0.016 0.000 0.741 78 E HN 0.292 nan 8.360 nan 0.000 0.458 79 F N 1.211 121.109 119.950 -0.086 0.000 2.095 79 F HA -0.160 4.379 4.527 0.021 0.000 0.298 79 F C 2.274 178.033 175.800 -0.068 0.000 1.104 79 F CA 1.955 59.881 58.000 -0.123 0.000 1.232 79 F CB -0.527 38.395 39.000 -0.130 0.000 0.987 79 F HN -0.007 nan 8.300 nan 0.000 0.475 80 G N 0.867 109.714 108.800 0.078 0.000 2.491 80 G HA2 -0.345 3.628 3.960 0.021 0.000 0.218 80 G HA3 -0.345 3.628 3.960 0.021 0.000 0.218 80 G C 1.856 176.708 174.900 -0.080 0.000 1.180 80 G CA 0.922 46.019 45.100 -0.006 0.000 0.774 80 G HN 0.351 nan 8.290 nan 0.000 0.562 81 R N 0.281 120.752 120.500 -0.048 0.000 2.094 81 R HA -0.130 4.223 4.340 0.021 0.000 0.239 81 R C 2.529 178.779 176.300 -0.084 0.000 1.137 81 R CA 2.103 58.175 56.100 -0.046 0.000 0.943 81 R CB -1.202 29.083 30.300 -0.025 0.000 0.850 81 R HN 0.382 nan 8.270 nan 0.000 0.433 82 C N 0.296 119.514 119.300 -0.137 0.000 2.429 82 C HA -0.066 4.406 4.460 0.021 0.000 0.277 82 C C 3.055 177.924 174.990 -0.201 0.000 1.262 82 C CA 1.517 60.436 59.018 -0.165 0.000 1.733 82 C CB -1.183 26.427 27.740 -0.216 0.000 2.010 82 C HN 0.763 nan 8.230 nan 0.000 0.483 83 T N -0.845 113.526 114.554 -0.306 0.000 2.904 83 T HA -0.166 4.196 4.350 0.021 0.000 0.267 83 T C 1.697 176.267 174.700 -0.216 0.000 1.059 83 T CA 1.388 63.337 62.100 -0.252 0.000 1.137 83 T CB -0.397 68.278 68.868 -0.321 0.000 0.879 83 T HN 0.651 nan 8.240 nan 0.000 0.467 84 Q N 0.568 120.276 119.800 -0.154 0.000 2.084 84 Q HA -0.118 4.234 4.340 0.021 0.000 0.202 84 Q C 2.476 178.449 176.000 -0.044 0.000 0.978 84 Q CA 1.869 57.627 55.803 -0.075 0.000 0.844 84 Q CB -0.148 28.637 28.738 0.079 0.000 0.898 84 Q HN 0.709 nan 8.270 nan 0.000 0.426 85 E N 0.439 120.622 120.200 -0.028 0.000 2.106 85 E HA -0.150 4.212 4.350 0.021 0.000 0.192 85 E C 2.062 178.642 176.600 -0.033 0.000 0.984 85 E CA 0.610 57.009 56.400 -0.001 0.000 0.806 85 E CB -0.003 29.694 29.700 -0.004 0.000 0.750 85 E HN 0.303 nan 8.360 nan 0.000 0.458 86 L N 0.348 121.527 121.223 -0.073 0.000 2.046 86 L HA -0.214 4.138 4.340 0.021 0.000 0.208 86 L C 2.237 179.028 176.870 -0.132 0.000 1.077 86 L CA 0.595 55.394 54.840 -0.069 0.000 0.747 86 L CB -0.133 41.893 42.059 -0.055 0.000 0.896 86 L HN 0.202 nan 8.230 nan 0.000 0.432 87 L N -1.451 119.605 121.223 -0.278 0.000 2.044 87 L HA -0.136 4.216 4.340 0.021 0.000 0.205 87 L C 1.828 178.460 176.870 -0.395 0.000 1.075 87 L CA 1.918 56.487 54.840 -0.452 0.000 0.747 87 L CB -0.641 40.861 42.059 -0.928 0.000 0.903 87 L HN 0.103 nan 8.230 nan 0.000 0.435 88 F N -0.849 119.100 119.950 -0.002 0.000 2.678 88 F HA 0.555 5.095 4.527 0.022 0.000 0.305 88 F C 1.230 177.024 175.800 -0.011 0.000 1.090 88 F CA -0.137 57.853 58.000 -0.016 0.000 1.272 88 F CB -0.533 38.454 39.000 -0.023 0.000 1.060 88 F HN 0.057 nan 8.300 nan 0.000 0.576 89 G N 0.782 109.653 108.800 0.120 0.000 2.719 89 G HA2 -0.228 3.745 3.960 0.021 0.000 0.686 89 G HA3 -0.228 3.745 3.960 0.021 0.000 0.686 89 G C 0.506 175.451 174.900 0.075 0.000 1.201 89 G CA -0.431 44.717 45.100 0.080 0.000 0.768 89 G HN 0.186 nan 8.290 nan 0.000 0.629 90 K N 0.340 120.768 120.400 0.046 0.000 2.152 90 K HA -0.056 4.276 4.320 0.021 0.000 0.206 90 K C 2.104 178.724 176.600 0.033 0.000 1.048 90 K CA 1.792 58.101 56.287 0.035 0.000 0.933 90 K CB -0.136 32.378 32.500 0.023 0.000 0.721 90 K HN 0.880 nan 8.250 nan 0.000 0.447 91 G N 0.239 109.058 108.800 0.032 0.000 4.291 91 G HA2 0.066 4.039 3.960 0.021 0.000 0.304 91 G HA3 0.066 4.039 3.960 0.021 0.000 0.304 91 G C -0.628 174.285 174.900 0.022 0.000 1.264 91 G CA -0.365 44.748 45.100 0.022 0.000 1.039 91 G HN 0.061 nan 8.290 nan 0.000 0.578 92 S N 0.059 115.781 115.700 0.036 0.000 2.549 92 S HA 0.466 4.949 4.470 0.021 0.000 0.279 92 S C 1.799 176.390 174.600 -0.015 0.000 1.321 92 S CA 0.206 58.420 58.200 0.023 0.000 1.054 92 S CB 1.123 64.366 63.200 0.071 0.000 0.899 92 S HN 0.543 nan 8.310 nan 0.000 0.497 93 A N 5.443 128.241 122.820 -0.036 0.000 1.933 93 A HA -0.005 4.327 4.320 0.021 0.000 0.218 93 A C 2.049 179.583 177.584 -0.083 0.000 1.175 93 A CA 1.195 53.203 52.037 -0.049 0.000 0.628 93 A CB -0.723 18.247 19.000 -0.049 0.000 0.814 93 A HN 0.879 nan 8.150 nan 0.000 0.444 94 L N -0.674 120.460 121.223 -0.148 0.000 2.079 94 L HA -0.221 4.132 4.340 0.021 0.000 0.210 94 L C 2.477 179.258 176.870 -0.149 0.000 1.081 94 L CA 1.496 56.198 54.840 -0.230 0.000 0.752 94 L CB -0.723 41.013 42.059 -0.538 0.000 0.896 94 L HN 0.412 nan 8.230 nan 0.000 0.433 95 I N -0.149 120.373 120.570 -0.081 0.000 2.233 95 I HA -0.242 3.940 4.170 0.021 0.000 0.243 95 I C 1.962 178.064 176.117 -0.024 0.000 1.093 95 I CA 1.507 62.796 61.300 -0.019 0.000 1.380 95 I CB -0.377 37.645 38.000 0.037 0.000 1.067 95 I HN 0.312 nan 8.210 nan 0.000 0.413 96 N N 0.576 119.262 118.700 -0.023 0.000 2.331 96 N HA -0.145 4.607 4.740 0.021 0.000 0.180 96 N C 0.705 176.201 175.510 -0.024 0.000 1.019 96 N CA 0.778 53.818 53.050 -0.018 0.000 0.881 96 N CB 0.089 38.568 38.487 -0.014 0.000 0.972 96 N HN 0.269 nan 8.380 nan 0.000 0.435 97 D N 0.591 120.970 120.400 -0.035 0.000 2.340 97 D HA 0.041 4.694 4.640 0.021 0.000 0.220 97 D C -0.200 176.078 176.300 -0.035 0.000 1.039 97 D CA 0.323 54.303 54.000 -0.033 0.000 0.866 97 D CB 0.194 40.970 40.800 -0.039 0.000 0.913 97 D HN -0.035 nan 8.370 nan 0.000 0.523 98 K N -0.005 120.371 120.400 -0.041 0.000 3.451 98 K HA -0.228 4.105 4.320 0.021 0.000 0.273 98 K C 0.591 177.159 176.600 -0.053 0.000 0.944 98 K CA 0.227 56.487 56.287 -0.044 0.000 0.734 98 K CB -1.093 31.388 32.500 -0.031 0.000 1.437 98 K HN 0.179 nan 8.250 nan 0.000 0.454 99 R N -0.440 120.016 120.500 -0.073 0.000 2.334 99 R HA 0.293 4.646 4.340 0.021 0.000 0.216 99 R C 0.210 176.458 176.300 -0.087 0.000 0.905 99 R CA 0.568 56.624 56.100 -0.073 0.000 1.064 99 R CB 0.832 31.080 30.300 -0.086 0.000 1.046 99 R HN 0.330 nan 8.270 nan 0.000 0.508 100 A N 1.082 123.844 122.820 -0.098 0.000 2.386 100 A HA 0.690 5.022 4.320 0.021 0.000 0.311 100 A C -0.793 176.702 177.584 -0.149 0.000 1.068 100 A CA -0.817 51.170 52.037 -0.082 0.000 0.743 100 A CB 1.348 20.341 19.000 -0.012 0.000 1.258 100 A HN -0.019 nan 8.150 nan 0.000 0.429 101 R N 0.872 121.208 120.500 -0.274 0.000 2.686 101 R HA 0.697 5.049 4.340 0.021 0.000 0.283 101 R C -1.336 174.656 176.300 -0.515 0.000 0.978 101 R CA -0.420 55.312 56.100 -0.613 0.000 0.897 101 R CB 1.900 31.382 30.300 -1.364 0.000 1.192 101 R HN 0.707 nan 8.270 nan 0.000 0.457 102 T N 0.964 115.307 114.554 -0.351 0.000 2.824 102 T HA 0.630 4.993 4.350 0.021 0.000 0.282 102 T C -0.616 174.224 174.700 0.233 0.000 0.993 102 T CA -0.613 61.478 62.100 -0.015 0.000 0.967 102 T CB 1.880 70.760 68.868 0.021 0.000 0.960 102 T HN 0.606 nan 8.240 nan 0.000 0.441 103 A N 3.024 126.084 122.820 0.399 0.000 2.288 103 A HA 0.586 4.918 4.320 0.021 0.000 0.320 103 A C 0.076 177.847 177.584 0.311 0.000 1.217 103 A CA -0.740 51.543 52.037 0.410 0.000 0.840 103 A CB 0.788 19.986 19.000 0.329 0.000 1.179 103 A HN 0.794 nan 8.150 nan 0.000 0.504 104 Q N 1.861 121.832 119.800 0.284 0.000 2.297 104 Q HA 0.374 4.727 4.340 0.021 0.000 0.267 104 Q C -0.063 176.015 176.000 0.130 0.000 1.006 104 Q CA 0.412 56.339 55.803 0.206 0.000 0.896 104 Q CB 0.434 29.139 28.738 -0.055 0.000 1.186 104 Q HN 0.816 nan 8.270 nan 0.000 0.392 105 T N 0.843 115.456 114.554 0.099 0.000 2.907 105 T HA 0.563 4.925 4.350 0.021 0.000 0.290 105 T C -2.634 171.991 174.700 -0.126 0.000 1.066 105 T CA -2.137 59.982 62.100 0.031 0.000 1.012 105 T CB 1.652 70.581 68.868 0.102 0.000 1.184 105 T HN 0.480 nan 8.240 nan 0.000 0.522 106 P HA 0.335 nan 4.420 nan 0.000 0.259 106 P C 0.798 178.014 177.300 -0.139 0.000 1.635 106 P CA 0.763 63.705 63.100 -0.264 0.000 1.199 106 P CB -0.740 30.707 31.700 -0.421 0.000 1.850 107 G N 2.766 111.526 108.800 -0.068 0.000 2.829 107 G HA2 -0.162 3.810 3.960 0.021 0.000 0.628 107 G HA3 -0.162 3.810 3.960 0.021 0.000 0.628 107 G C 0.956 175.849 174.900 -0.012 0.000 1.412 107 G CA -0.499 44.586 45.100 -0.024 0.000 0.864 107 G HN 0.438 nan 8.290 nan 0.000 0.544 108 G N -1.262 107.530 108.800 -0.014 0.000 2.418 108 G HA2 0.016 3.989 3.960 0.021 0.000 0.217 108 G HA3 0.016 3.989 3.960 0.021 0.000 0.217 108 G C 1.888 176.778 174.900 -0.017 0.000 1.158 108 G CA 2.420 47.512 45.100 -0.012 0.000 0.771 108 G HN 1.319 nan 8.290 nan 0.000 0.545 109 T N 0.974 115.499 114.554 -0.048 0.000 2.746 109 T HA -0.039 4.323 4.350 0.021 0.000 0.267 109 T C 2.499 177.164 174.700 -0.059 0.000 1.039 109 T CA 1.403 63.456 62.100 -0.077 0.000 1.142 109 T CB -0.544 68.263 68.868 -0.102 0.000 0.866 109 T HN 0.353 nan 8.240 nan 0.000 0.444 110 G N 1.171 109.941 108.800 -0.051 0.000 2.418 110 G HA2 -0.053 3.919 3.960 0.021 0.000 0.217 110 G HA3 -0.053 3.919 3.960 0.021 0.000 0.217 110 G C 1.845 176.768 174.900 0.038 0.000 1.158 110 G CA 0.894 45.974 45.100 -0.033 0.000 0.771 110 G HN 0.580 nan 8.290 nan 0.000 0.545 111 A N 0.628 123.476 122.820 0.046 0.000 1.908 111 A HA 0.046 4.379 4.320 0.021 0.000 0.218 111 A C 2.447 180.091 177.584 0.100 0.000 1.181 111 A CA 1.375 53.468 52.037 0.093 0.000 0.627 111 A CB -0.448 18.608 19.000 0.094 0.000 0.818 111 A HN 0.360 nan 8.150 nan 0.000 0.445 112 L N -1.355 119.905 121.223 0.063 0.000 2.046 112 L HA -0.161 4.192 4.340 0.021 0.000 0.208 112 L C 2.898 179.773 176.870 0.009 0.000 1.077 112 L CA 1.324 56.196 54.840 0.054 0.000 0.747 112 L CB -0.456 41.578 42.059 -0.041 0.000 0.896 112 L HN 0.351 nan 8.230 nan 0.000 0.432 113 R N 0.171 120.657 120.500 -0.024 0.000 2.090 113 R HA -0.118 4.235 4.340 0.021 0.000 0.228 113 R C 2.253 178.604 176.300 0.085 0.000 1.110 113 R CA 1.795 57.890 56.100 -0.009 0.000 0.973 113 R CB -0.307 29.984 30.300 -0.015 0.000 0.869 113 R HN 0.428 nan 8.270 nan 0.000 0.440 114 V N -1.702 118.287 119.914 0.125 0.000 2.515 114 V HA -0.020 4.113 4.120 0.021 0.000 0.250 114 V C 2.310 178.520 176.094 0.193 0.000 1.058 114 V CA 1.624 64.012 62.300 0.146 0.000 1.064 114 V CB -0.959 30.948 31.823 0.140 0.000 0.675 114 V HN 0.210 nan 8.190 nan 0.000 0.461 115 A N 0.995 123.942 122.820 0.211 0.000 1.877 115 A HA 0.029 4.361 4.320 0.021 0.000 0.216 115 A C 2.557 180.346 177.584 0.343 0.000 1.186 115 A CA 2.607 54.824 52.037 0.300 0.000 0.620 115 A CB -1.237 17.934 19.000 0.286 0.000 0.822 115 A HN 1.001 nan 8.150 nan 0.000 0.443 116 A N 0.020 123.016 122.820 0.293 0.000 1.883 116 A HA -0.218 4.115 4.320 0.021 0.000 0.217 116 A C 1.807 179.510 177.584 0.198 0.000 1.186 116 A CA 2.037 54.249 52.037 0.293 0.000 0.624 116 A CB -0.671 18.478 19.000 0.248 0.000 0.822 116 A HN 0.475 nan 8.150 nan 0.000 0.444 117 D N -1.123 119.376 120.400 0.165 0.000 2.097 117 D HA -0.130 4.523 4.640 0.021 0.000 0.195 117 D C 1.676 178.065 176.300 0.148 0.000 0.989 117 D CA 1.387 55.463 54.000 0.126 0.000 0.827 117 D CB -0.541 40.319 40.800 0.101 0.000 0.966 117 D HN 0.525 nan 8.370 nan 0.000 0.456 118 F N 1.039 121.024 119.950 0.059 0.000 2.095 118 F HA -0.248 4.292 4.527 0.022 0.000 0.298 118 F C 1.997 177.838 175.800 0.067 0.000 1.104 118 F CA 1.064 59.098 58.000 0.056 0.000 1.232 118 F CB -0.125 38.917 39.000 0.071 0.000 0.987 118 F HN -0.119 nan 8.300 nan 0.000 0.475 119 L N 0.981 122.156 121.223 -0.081 0.000 1.994 119 L HA -0.140 4.213 4.340 0.021 0.000 0.208 119 L C 2.788 179.579 176.870 -0.132 0.000 1.071 119 L CA 2.091 56.824 54.840 -0.179 0.000 0.745 119 L CB -1.809 40.285 42.059 0.058 0.000 0.892 119 L HN 0.301 nan 8.230 nan 0.000 0.431 120 A N -1.304 121.499 122.820 -0.028 0.000 1.972 120 A HA -0.208 4.125 4.320 0.021 0.000 0.219 120 A C 2.318 179.877 177.584 -0.042 0.000 1.169 120 A CA 1.678 53.706 52.037 -0.016 0.000 0.635 120 A CB -0.353 18.663 19.000 0.027 0.000 0.810 120 A HN 0.421 nan 8.150 nan 0.000 0.446 121 K N -0.722 119.643 120.400 -0.057 0.000 2.137 121 K HA 0.060 4.393 4.320 0.021 0.000 0.202 121 K C 1.021 177.564 176.600 -0.097 0.000 1.052 121 K CA 1.092 57.347 56.287 -0.053 0.000 0.961 121 K CB 0.049 32.536 32.500 -0.021 0.000 0.741 121 K HN 0.382 nan 8.250 nan 0.000 0.452 122 N N 0.246 118.823 118.700 -0.205 0.000 2.197 122 N HA 0.006 4.759 4.740 0.021 0.000 0.201 122 N C 0.262 175.638 175.510 -0.224 0.000 1.148 122 N CA 0.488 53.395 53.050 -0.238 0.000 0.883 122 N CB 1.188 39.442 38.487 -0.389 0.000 1.012 122 N HN 0.248 nan 8.380 nan 0.000 0.507 123 T N -2.257 112.175 114.554 -0.203 0.000 2.645 123 T HA 0.308 4.671 4.350 0.021 0.000 0.273 123 T C 0.592 175.254 174.700 -0.063 0.000 0.960 123 T CA -0.537 61.489 62.100 -0.124 0.000 1.051 123 T CB 1.277 70.064 68.868 -0.136 0.000 1.366 123 T HN -0.075 nan 8.240 nan 0.000 0.536 124 S N 0.017 115.701 115.700 -0.027 0.000 2.561 124 S HA 0.374 4.857 4.470 0.021 0.000 0.245 124 S C 0.618 175.222 174.600 0.007 0.000 1.001 124 S CA -0.251 57.946 58.200 -0.006 0.000 1.002 124 S CB -0.947 62.258 63.200 0.009 0.000 0.805 124 S HN 1.146 nan 8.310 nan 0.000 0.458 125 V N -0.130 119.784 119.914 0.000 0.000 2.583 125 V HA 0.603 4.736 4.120 0.021 0.000 0.287 125 V C -0.241 175.857 176.094 0.007 0.000 1.051 125 V CA -0.352 61.958 62.300 0.017 0.000 1.010 125 V CB 1.069 32.904 31.823 0.020 0.000 0.988 125 V HN 0.187 nan 8.190 nan 0.000 0.478 134 W N 3.602 124.725 121.300 -0.296 0.000 2.361 134 W HA 0.770 5.442 4.660 0.021 0.000 0.309 134 W C -0.150 176.275 176.519 -0.156 0.000 1.122 134 W CA -0.388 56.847 57.345 -0.183 0.000 1.208 134 W CB 1.691 31.034 29.460 -0.195 0.000 1.246 134 W HN 0.402 nan 8.180 nan 0.000 0.490 135 V N 3.262 123.149 119.914 -0.045 0.000 2.864 135 V HA 0.439 4.572 4.120 0.021 0.000 0.314 135 V C 0.103 175.874 176.094 -0.538 0.000 1.073 135 V CA -1.060 61.116 62.300 -0.207 0.000 0.956 135 V CB 2.145 33.862 31.823 -0.176 0.000 1.023 135 V HN 0.557 nan 8.190 nan 0.000 0.435 136 S N 2.706 117.970 115.700 -0.725 0.000 2.593 136 S HA 0.313 4.796 4.470 0.021 0.000 0.269 136 S C -0.231 174.155 174.600 -0.356 0.000 1.334 136 S CA -0.429 57.185 58.200 -0.976 0.000 1.015 136 S CB 0.669 63.483 63.200 -0.642 0.000 0.912 136 S HN 0.694 nan 8.310 nan 0.000 0.541 137 N N 2.563 121.142 118.700 -0.202 0.000 2.446 137 N HA 0.501 5.253 4.740 0.021 0.000 0.265 137 N C -2.600 172.989 175.510 0.131 0.000 0.975 137 N CA -1.964 51.086 53.050 0.000 0.000 0.928 137 N CB 1.343 39.849 38.487 0.031 0.000 1.160 137 N HN 0.469 nan 8.380 nan 0.000 0.495 138 P HA 0.290 nan 4.420 nan 0.000 0.279 138 P C -0.820 176.544 177.300 0.107 0.000 1.276 138 P CA -0.421 62.775 63.100 0.160 0.000 0.801 138 P CB 1.367 33.232 31.700 0.275 0.000 1.127 139 S N -0.963 114.807 115.700 0.117 0.000 2.579 139 S HA 0.520 5.002 4.470 0.021 0.000 0.272 139 S C -1.928 172.826 174.600 0.257 0.000 1.141 139 S CA -0.586 57.695 58.200 0.136 0.000 0.843 139 S CB 0.513 63.866 63.200 0.255 0.000 1.122 139 S HN 0.383 nan 8.310 nan 0.000 0.468 140 W N 3.290 124.579 121.300 -0.018 0.000 2.448 140 W HA 0.551 5.223 4.660 0.020 0.000 0.339 140 W C -1.945 174.439 176.519 -0.224 0.000 1.124 140 W CA -1.672 55.595 57.345 -0.129 0.000 1.262 140 W CB 1.343 30.677 29.460 -0.210 0.000 1.251 140 W HN 0.540 nan 8.180 nan 0.000 0.597 141 P HA -0.046 nan 4.420 nan 0.000 0.210 141 P C 0.640 177.763 177.300 -0.294 0.000 1.130 141 P CA 1.167 63.999 63.100 -0.447 0.000 0.905 141 P CB 0.151 31.443 31.700 -0.680 0.000 0.774 142 N N -0.346 118.135 118.700 -0.364 0.000 2.523 142 N HA -0.108 4.645 4.740 0.021 0.000 0.208 142 N C 0.957 176.349 175.510 -0.197 0.000 1.313 142 N CA 0.129 53.031 53.050 -0.246 0.000 0.853 142 N CB -0.939 37.393 38.487 -0.258 0.000 1.090 142 N HN 0.329 nan 8.380 nan 0.000 0.463 143 H N 1.127 120.128 119.070 -0.115 0.000 2.319 143 H HA -0.019 4.550 4.556 0.021 0.000 0.299 143 H C 1.794 177.125 175.328 0.005 0.000 1.092 143 H CA 1.394 57.417 56.048 -0.041 0.000 1.302 143 H CB 0.380 30.227 29.762 0.142 0.000 1.373 143 H HN 0.196 nan 8.280 nan 0.000 0.497 144 K N 0.422 120.924 120.400 0.170 0.000 2.001 144 K HA -0.166 4.166 4.320 0.021 0.000 0.214 144 K C 2.453 179.078 176.600 0.041 0.000 1.050 144 K CA 1.807 58.169 56.287 0.124 0.000 0.934 144 K CB -0.437 32.091 32.500 0.047 0.000 0.718 144 K HN 0.365 nan 8.250 nan 0.000 0.443 145 S N 1.006 116.681 115.700 -0.040 0.000 2.419 145 S HA -0.091 4.392 4.470 0.021 0.000 0.233 145 S C 2.283 176.819 174.600 -0.106 0.000 1.016 145 S CA 1.191 59.353 58.200 -0.064 0.000 0.974 145 S CB -0.676 62.474 63.200 -0.082 0.000 0.786 145 S HN 0.018 nan 8.310 nan 0.000 0.492 146 V N 1.139 120.923 119.914 -0.217 0.000 2.295 146 V HA -0.123 4.009 4.120 0.021 0.000 0.246 146 V C 2.177 178.085 176.094 -0.311 0.000 1.049 146 V CA 1.929 64.025 62.300 -0.340 0.000 1.024 146 V CB -0.940 30.540 31.823 -0.572 0.000 0.648 146 V HN 0.516 nan 8.190 nan 0.000 0.447 147 F N 0.400 120.355 119.950 0.009 0.000 2.234 147 F HA -0.057 4.483 4.527 0.022 0.000 0.296 147 F C 2.249 178.042 175.800 -0.012 0.000 1.089 147 F CA 1.535 59.536 58.000 0.001 0.000 1.343 147 F CB -0.592 38.399 39.000 -0.015 0.000 1.040 147 F HN 0.165 nan 8.300 nan 0.000 0.498 148 N N -0.045 118.733 118.700 0.130 0.000 2.244 148 N HA -0.161 4.592 4.740 0.021 0.000 0.183 148 N C 1.921 177.450 175.510 0.031 0.000 1.016 148 N CA 1.185 54.272 53.050 0.062 0.000 0.866 148 N CB -0.153 38.352 38.487 0.029 0.000 0.980 148 N HN 0.226 nan 8.380 nan 0.000 0.430 149 S N 0.613 116.319 115.700 0.009 0.000 2.402 149 S HA 0.007 4.490 4.470 0.021 0.000 0.229 149 S C 2.006 176.616 174.600 0.017 0.000 1.021 149 S CA 0.734 58.934 58.200 0.000 0.000 0.974 149 S CB -0.194 62.992 63.200 -0.022 0.000 0.800 149 S HN 0.309 nan 8.310 nan 0.000 0.484 150 A N 1.032 123.874 122.820 0.037 0.000 2.206 150 A HA 0.504 4.836 4.320 0.021 0.000 0.211 150 A C 1.778 179.393 177.584 0.052 0.000 1.158 150 A CA 0.713 52.783 52.037 0.054 0.000 0.761 150 A CB -1.146 17.911 19.000 0.095 0.000 0.801 150 A HN 1.575 nan 8.150 nan 0.000 0.473 151 G N -2.254 106.574 108.800 0.047 0.000 2.131 151 G HA2 -0.128 3.845 3.960 0.021 0.000 0.223 151 G HA3 -0.128 3.845 3.960 0.021 0.000 0.223 151 G C -0.155 174.764 174.900 0.033 0.000 0.990 151 G CA 0.228 45.347 45.100 0.031 0.000 0.671 151 G HN 0.296 nan 8.290 nan 0.000 0.521 155 V N 3.795 123.606 119.914 -0.173 0.000 2.495 155 V HA 0.667 4.799 4.120 0.021 0.000 0.298 155 V C -0.162 175.723 176.094 -0.348 0.000 1.031 155 V CA -0.784 61.372 62.300 -0.240 0.000 0.871 155 V CB 1.657 33.431 31.823 -0.082 0.000 0.988 155 V HN 0.519 nan 8.190 nan 0.000 0.432 156 R N 2.464 122.618 120.500 -0.577 0.000 2.854 156 R HA 0.658 5.010 4.340 0.021 0.000 0.271 156 R C -0.899 175.083 176.300 -0.531 0.000 0.994 156 R CA -0.768 54.877 56.100 -0.759 0.000 0.945 156 R CB 2.611 31.931 30.300 -1.635 0.000 1.194 156 R HN 0.758 nan 8.270 nan 0.000 0.476 157 E N 1.324 121.347 120.200 -0.295 0.000 2.195 157 E HA 0.326 4.689 4.350 0.021 0.000 0.271 157 E C -1.019 175.705 176.600 0.207 0.000 0.923 157 E CA -0.764 55.592 56.400 -0.073 0.000 0.790 157 E CB 1.850 31.505 29.700 -0.075 0.000 1.155 157 E HN 0.433 nan 8.360 nan 0.000 0.402 158 Y N -0.304 120.129 120.300 0.221 0.000 2.487 158 Y HA 0.759 5.321 4.550 0.021 0.000 0.337 158 Y C -0.214 175.786 175.900 0.166 0.000 1.076 158 Y CA -1.523 56.707 58.100 0.215 0.000 1.115 158 Y CB 0.712 39.259 38.460 0.145 0.000 1.235 158 Y HN 0.484 nan 8.280 nan 0.000 0.468 159 A N 1.981 124.987 122.820 0.310 0.000 2.386 159 A HA 0.392 4.725 4.320 0.021 0.000 0.248 159 A C -0.760 177.028 177.584 0.340 0.000 1.082 159 A CA 0.124 52.297 52.037 0.227 0.000 0.789 159 A CB -0.027 19.061 19.000 0.147 0.000 1.025 159 A HN 1.073 nan 8.150 nan 0.000 0.490 160 Y N 0.146 120.522 120.300 0.126 0.000 3.189 160 Y HA 0.234 4.797 4.550 0.021 0.000 0.213 160 Y C -0.149 175.837 175.900 0.143 0.000 1.032 160 Y CA 0.060 58.239 58.100 0.133 0.000 1.482 160 Y CB 0.172 38.656 38.460 0.039 0.000 1.460 160 Y HN 0.681 nan 8.280 nan 0.000 0.398 161 Y N 2.356 122.752 120.300 0.159 0.000 2.335 161 Y HA 0.444 5.007 4.550 0.022 0.000 0.323 161 Y C -0.875 175.031 175.900 0.011 0.000 1.224 161 Y CA -1.102 57.048 58.100 0.083 0.000 1.241 161 Y CB 1.063 39.655 38.460 0.220 0.000 1.235 161 Y HN 0.120 nan 8.280 nan 0.000 0.492 162 D N 3.741 123.763 120.400 -0.630 0.000 2.453 162 D HA 0.375 5.027 4.640 0.021 0.000 0.238 162 D C 0.454 176.110 176.300 -1.074 0.000 1.088 162 D CA 0.116 53.757 54.000 -0.599 0.000 0.854 162 D CB 1.418 41.983 40.800 -0.392 0.000 1.076 162 D HN 0.777 nan 8.370 nan 0.000 0.533 163 A N 4.197 126.538 122.820 -0.798 0.000 1.892 163 A HA -0.225 4.107 4.320 0.021 0.000 0.218 163 A C 1.807 178.980 177.584 -0.684 0.000 1.188 163 A CA 1.598 53.262 52.037 -0.622 0.000 0.631 163 A CB -0.355 18.505 19.000 -0.233 0.000 0.822 163 A HN 0.693 nan 8.150 nan 0.000 0.447 164 E N -0.371 119.502 120.200 -0.545 0.000 2.017 164 E HA -0.197 4.165 4.350 0.021 0.000 0.193 164 E C 1.768 177.923 176.600 -0.743 0.000 0.997 164 E CA 1.545 57.645 56.400 -0.500 0.000 0.804 164 E CB -0.261 29.261 29.700 -0.297 0.000 0.757 164 E HN 0.650 nan 8.360 nan 0.000 0.448 165 N N -0.470 117.864 118.700 -0.610 0.000 2.457 165 N HA -0.021 4.732 4.740 0.021 0.000 0.180 165 N C -0.810 174.382 175.510 -0.529 0.000 1.050 165 N CA 0.463 53.231 53.050 -0.470 0.000 0.906 165 N CB 0.048 38.377 38.487 -0.264 0.000 0.968 165 N HN 0.221 nan 8.380 nan 0.000 0.445 166 H N -1.749 117.069 119.070 -0.420 0.000 2.882 166 H HA -0.137 4.432 4.556 0.021 0.000 0.340 166 H C -0.664 174.615 175.328 -0.083 0.000 1.195 166 H CA 0.813 56.668 56.048 -0.321 0.000 1.152 166 H CB -1.906 27.447 29.762 -0.683 0.000 1.590 166 H HN 0.014 nan 8.280 nan 0.000 0.421 167 T N 0.361 114.839 114.554 -0.127 0.000 2.792 167 T HA 0.374 4.737 4.350 0.021 0.000 0.303 167 T C -0.640 174.027 174.700 -0.055 0.000 1.310 167 T CA -0.935 61.144 62.100 -0.035 0.000 1.007 167 T CB 1.894 70.705 68.868 -0.096 0.000 1.335 167 T HN 0.299 nan 8.240 nan 0.000 0.504 168 L N 2.645 123.816 121.223 -0.088 0.000 2.325 168 L HA 0.328 4.681 4.340 0.021 0.000 0.284 168 L C -0.419 176.363 176.870 -0.146 0.000 1.089 168 L CA -0.148 54.552 54.840 -0.233 0.000 0.836 168 L CB 0.444 42.328 42.059 -0.292 0.000 1.184 168 L HN 0.631 nan 8.230 nan 0.000 0.444 169 D N 4.505 124.820 120.400 -0.142 0.000 2.483 169 D HA -0.026 4.627 4.640 0.021 0.000 0.220 169 D C 0.857 177.161 176.300 0.006 0.000 1.173 169 D CA 0.019 53.981 54.000 -0.063 0.000 0.964 169 D CB 0.153 40.907 40.800 -0.076 0.000 1.046 169 D HN 0.502 nan 8.370 nan 0.000 0.517 170 F N 1.928 121.795 119.950 -0.138 0.000 2.171 170 F HA -0.198 4.341 4.527 0.021 0.000 0.300 170 F C 1.787 177.556 175.800 -0.050 0.000 1.090 170 F CA 1.084 59.022 58.000 -0.104 0.000 1.293 170 F CB 0.505 39.447 39.000 -0.097 0.000 1.013 170 F HN 0.294 nan 8.300 nan 0.000 0.486 171 D N 0.321 120.722 120.400 0.002 0.000 2.097 171 D HA -0.195 4.457 4.640 0.021 0.000 0.195 171 D C 2.314 178.561 176.300 -0.089 0.000 0.989 171 D CA 1.460 55.423 54.000 -0.063 0.000 0.827 171 D CB -0.490 40.303 40.800 -0.010 0.000 0.966 171 D HN 0.378 nan 8.370 nan 0.000 0.456 172 A N 1.286 124.076 122.820 -0.048 0.000 1.972 172 A HA -0.114 4.219 4.320 0.021 0.000 0.219 172 A C 2.251 179.825 177.584 -0.016 0.000 1.169 172 A CA 0.672 52.696 52.037 -0.022 0.000 0.635 172 A CB -0.715 18.286 19.000 0.001 0.000 0.810 172 A HN 0.217 nan 8.150 nan 0.000 0.446 173 L N 0.280 121.471 121.223 -0.053 0.000 1.961 173 L HA -0.175 4.178 4.340 0.021 0.000 0.210 173 L C 2.603 179.380 176.870 -0.155 0.000 1.072 173 L CA 2.263 57.083 54.840 -0.033 0.000 0.749 173 L CB -0.376 41.629 42.059 -0.089 0.000 0.889 173 L HN 0.623 nan 8.230 nan 0.000 0.432 174 I N -2.376 118.005 120.570 -0.316 0.000 2.286 174 I HA -0.240 3.942 4.170 0.021 0.000 0.248 174 I C 2.046 178.087 176.117 -0.127 0.000 1.115 174 I CA 1.551 62.703 61.300 -0.247 0.000 1.392 174 I CB -0.759 37.045 38.000 -0.327 0.000 1.065 174 I HN 0.288 nan 8.210 nan 0.000 0.418 175 N N 1.922 120.560 118.700 -0.104 0.000 2.069 175 N HA -0.187 4.566 4.740 0.021 0.000 0.191 175 N C 2.166 177.656 175.510 -0.034 0.000 1.031 175 N CA 2.340 55.360 53.050 -0.051 0.000 0.852 175 N CB -0.484 37.983 38.487 -0.032 0.000 1.018 175 N HN 0.696 nan 8.380 nan 0.000 0.423 176 S N -0.171 115.518 115.700 -0.017 0.000 2.387 176 S HA 0.002 4.484 4.470 0.021 0.000 0.226 176 S C 1.851 176.381 174.600 -0.115 0.000 1.026 176 S CA 0.353 58.566 58.200 0.022 0.000 0.972 176 S CB -0.496 62.783 63.200 0.131 0.000 0.814 176 S HN 0.113 nan 8.310 nan 0.000 0.477 177 L N 2.667 123.763 121.223 -0.212 0.000 2.275 177 L HA 0.166 4.519 4.340 0.021 0.000 0.215 177 L C 1.367 178.002 176.870 -0.392 0.000 1.119 177 L CA 1.190 55.723 54.840 -0.511 0.000 0.790 177 L CB -1.474 40.321 42.059 -0.440 0.000 0.919 177 L HN 0.216 nan 8.230 nan 0.000 0.443 178 N N -0.652 117.984 118.700 -0.106 0.000 2.609 178 N HA -0.137 4.616 4.740 0.021 0.000 0.190 178 N C 1.575 177.075 175.510 -0.017 0.000 1.157 178 N CA 0.337 53.408 53.050 0.034 0.000 0.918 178 N CB -0.049 38.453 38.487 0.025 0.000 0.978 178 N HN 0.361 nan 8.380 nan 0.000 0.448 179 E N 0.118 120.231 120.200 -0.146 0.000 2.474 179 E HA 0.127 4.490 4.350 0.021 0.000 0.194 179 E C -0.190 176.337 176.600 -0.121 0.000 1.041 179 E CA -0.164 56.207 56.400 -0.048 0.000 0.874 179 E CB 0.226 29.979 29.700 0.089 0.000 0.914 179 E HN 0.261 nan 8.360 nan 0.000 0.498 180 A N 1.292 123.769 122.820 -0.571 0.000 2.425 180 A HA 0.217 4.550 4.320 0.021 0.000 0.249 180 A C 0.021 177.617 177.584 0.021 0.000 1.084 180 A CA -0.182 51.481 52.037 -0.624 0.000 0.781 180 A CB 0.420 18.342 19.000 -1.798 0.000 1.019 180 A HN 0.163 nan 8.150 nan 0.000 0.490 181 Q N 0.470 120.364 119.800 0.156 0.000 2.199 181 Q HA 0.579 4.931 4.340 0.021 0.000 0.232 181 Q C 0.232 176.418 176.000 0.309 0.000 0.969 181 Q CA -0.462 55.477 55.803 0.227 0.000 0.925 181 Q CB 1.289 30.124 28.738 0.162 0.000 1.198 181 Q HN 0.916 nan 8.270 nan 0.000 0.494 182 A N 0.396 123.353 122.820 0.227 0.000 2.520 182 A HA 0.439 4.772 4.320 0.021 0.000 0.245 182 A C 1.018 178.708 177.584 0.176 0.000 1.072 182 A CA 0.766 52.919 52.037 0.193 0.000 0.761 182 A CB -0.858 18.195 19.000 0.089 0.000 1.004 182 A HN 0.959 nan 8.150 nan 0.000 0.499 183 G N 2.162 111.081 108.800 0.199 0.000 2.176 183 G HA2 -0.158 3.815 3.960 0.021 0.000 0.232 183 G HA3 -0.158 3.815 3.960 0.021 0.000 0.232 183 G C -0.186 174.808 174.900 0.157 0.000 0.986 183 G CA 0.203 45.395 45.100 0.154 0.000 0.643 183 G HN 0.778 nan 8.290 nan 0.000 0.522 184 D N 0.132 120.650 120.400 0.196 0.000 2.283 184 D HA 0.548 5.201 4.640 0.021 0.000 0.248 184 D C 0.596 176.976 176.300 0.133 0.000 1.072 184 D CA -0.226 53.873 54.000 0.165 0.000 0.929 184 D CB 1.914 42.831 40.800 0.195 0.000 1.182 184 D HN 0.121 nan 8.370 nan 0.000 0.433 185 V N 1.532 121.497 119.914 0.084 0.000 2.509 185 V HA 0.305 4.438 4.120 0.021 0.000 0.284 185 V C 0.097 176.161 176.094 -0.050 0.000 1.047 185 V CA -0.617 61.696 62.300 0.022 0.000 0.952 185 V CB 1.792 33.587 31.823 -0.046 0.000 0.988 185 V HN 0.266 nan 8.190 nan 0.000 0.469 186 V N 6.781 126.610 119.914 -0.143 0.000 2.444 186 V HA 0.487 4.620 4.120 0.021 0.000 0.294 186 V C -0.707 175.128 176.094 -0.432 0.000 1.022 186 V CA -0.670 61.417 62.300 -0.354 0.000 0.850 186 V CB 1.592 33.019 31.823 -0.660 0.000 0.992 186 V HN 0.711 nan 8.190 nan 0.000 0.426 187 L N 7.709 128.699 121.223 -0.388 0.000 2.290 187 L HA 0.599 4.952 4.340 0.021 0.000 0.284 187 L C -1.170 175.456 176.870 -0.407 0.000 1.078 187 L CA 0.459 55.101 54.840 -0.331 0.000 0.815 187 L CB 0.789 42.667 42.059 -0.301 0.000 1.162 187 L HN 0.637 nan 8.230 nan 0.000 0.435 188 F N 3.501 123.301 119.950 -0.250 0.000 2.532 188 F HA 0.433 4.972 4.527 0.021 0.000 0.321 188 F C 0.577 176.358 175.800 -0.030 0.000 1.089 188 F CA -0.695 57.207 58.000 -0.163 0.000 0.926 188 F CB 1.274 39.876 39.000 -0.664 0.000 1.168 188 F HN 0.411 nan 8.300 nan 0.000 0.459 189 H N 1.314 120.580 119.070 0.327 0.000 2.580 189 H HA 0.154 4.723 4.556 0.021 0.000 0.322 189 H C 0.913 176.512 175.328 0.451 0.000 1.082 189 H CA 0.207 56.450 56.048 0.325 0.000 1.383 189 H CB 1.694 31.615 29.762 0.264 0.000 1.450 189 H HN 0.957 nan 8.280 nan 0.000 0.505 190 G N 2.704 111.730 108.800 0.378 0.000 2.408 190 G HA2 -0.110 3.863 3.960 0.021 0.000 0.217 190 G HA3 -0.110 3.863 3.960 0.021 0.000 0.217 190 G C 0.497 175.532 174.900 0.225 0.000 1.150 190 G CA 1.054 46.145 45.100 -0.015 0.000 0.776 190 G HN 0.772 nan 8.290 nan 0.000 0.542 191 C N -5.017 114.580 119.300 0.496 0.000 3.275 191 C HA 0.484 4.957 4.460 0.021 0.000 0.340 191 C C 0.370 175.671 174.990 0.519 0.000 1.366 191 C CA -1.020 58.317 59.018 0.532 0.000 1.227 191 C CB 0.566 28.617 27.740 0.517 0.000 1.512 191 C HN 0.829 nan 8.230 nan 0.000 0.461 192 C N 1.516 121.049 119.300 0.389 0.000 3.514 192 C HA -0.159 4.314 4.460 0.021 0.000 0.286 192 C C 0.502 175.638 174.990 0.244 0.000 1.302 192 C CA 1.291 60.447 59.018 0.231 0.000 2.239 192 C CB -3.405 24.375 27.740 0.067 0.000 1.429 192 C HN 1.436 nan 8.230 nan 0.000 0.565 193 H N 0.696 119.881 119.070 0.193 0.000 3.157 193 H HA 0.346 4.915 4.556 0.022 0.000 0.299 193 H C 0.585 175.880 175.328 -0.054 0.000 0.961 193 H CA 1.131 57.205 56.048 0.043 0.000 1.428 193 H CB 0.454 30.160 29.762 -0.094 0.000 1.459 193 H HN 0.773 nan 8.280 nan 0.000 0.566 194 A N 6.993 129.684 122.820 -0.215 0.000 2.301 194 A HA 0.295 4.628 4.320 0.021 0.000 0.298 194 A C -1.926 175.418 177.584 -0.399 0.000 1.185 194 A CA -1.382 50.535 52.037 -0.200 0.000 0.830 194 A CB 0.703 19.741 19.000 0.063 0.000 1.112 194 A HN 0.810 nan 8.150 nan 0.000 0.508 195 P HA 0.044 nan 4.420 nan 0.000 0.268 195 P C 0.889 177.815 177.300 -0.624 0.000 1.329 195 P CA 0.587 63.296 63.100 -0.651 0.000 0.899 195 P CB 0.350 31.505 31.700 -0.908 0.000 1.378 196 T N -5.141 109.217 114.554 -0.326 0.000 3.044 196 T HA 0.239 4.601 4.350 0.021 0.000 0.255 196 T C 1.683 176.331 174.700 -0.086 0.000 1.073 196 T CA 1.021 62.904 62.100 -0.361 0.000 1.125 196 T CB -1.034 67.657 68.868 -0.294 0.000 0.908 196 T HN 0.145 nan 8.240 nan 0.000 0.480 197 G N 1.834 110.653 108.800 0.031 0.000 2.148 197 G HA2 -0.181 3.792 3.960 0.021 0.000 0.254 197 G HA3 -0.181 3.792 3.960 0.021 0.000 0.254 197 G C 0.005 174.999 174.900 0.157 0.000 0.981 197 G CA 0.163 45.316 45.100 0.088 0.000 0.670 197 G HN 0.621 nan 8.290 nan 0.000 0.528 198 I N 1.084 121.767 120.570 0.189 0.000 2.331 198 I HA 0.492 4.675 4.170 0.021 0.000 0.292 198 I C -0.433 175.836 176.117 0.254 0.000 0.998 198 I CA -0.875 60.545 61.300 0.202 0.000 1.267 198 I CB 1.205 39.321 38.000 0.194 0.000 1.386 198 I HN -0.078 nan 8.210 nan 0.000 0.476 199 D N 6.943 127.465 120.400 0.204 0.000 2.457 199 D HA 0.477 5.129 4.640 0.021 0.000 0.240 199 D C -2.441 173.877 176.300 0.030 0.000 1.041 199 D CA -1.290 52.850 54.000 0.234 0.000 0.861 199 D CB 1.977 42.967 40.800 0.316 0.000 1.394 199 D HN 0.195 nan 8.370 nan 0.000 0.473 200 P HA 0.067 nan 4.420 nan 0.000 0.268 200 P C 0.055 177.175 177.300 -0.300 0.000 1.205 200 P CA 0.095 62.877 63.100 -0.530 0.000 0.771 200 P CB 0.495 31.444 31.700 -1.251 0.000 0.858 201 T N 2.041 116.453 114.554 -0.236 0.000 2.860 201 T HA 0.013 4.376 4.350 0.021 0.000 0.299 201 T C 1.398 176.134 174.700 0.062 0.000 1.045 201 T CA -0.261 61.803 62.100 -0.059 0.000 1.071 201 T CB 0.102 68.895 68.868 -0.125 0.000 0.985 201 T HN 0.269 nan 8.240 nan 0.000 0.537 202 L N 2.884 124.221 121.223 0.189 0.000 2.079 202 L HA -0.062 4.291 4.340 0.021 0.000 0.210 202 L C 2.204 179.189 176.870 0.191 0.000 1.081 202 L CA 1.919 56.925 54.840 0.277 0.000 0.752 202 L CB -0.725 41.443 42.059 0.182 0.000 0.896 202 L HN 0.754 nan 8.230 nan 0.000 0.433 203 E N -1.026 119.218 120.200 0.072 0.000 2.072 203 E HA -0.250 4.113 4.350 0.021 0.000 0.191 203 E C 2.149 178.755 176.600 0.009 0.000 0.985 203 E CA 1.360 57.780 56.400 0.033 0.000 0.801 203 E CB -0.148 29.544 29.700 -0.014 0.000 0.750 203 E HN 0.668 nan 8.360 nan 0.000 0.452 204 Q N -0.399 119.327 119.800 -0.124 0.000 2.119 204 Q HA -0.156 4.197 4.340 0.021 0.000 0.201 204 Q C 1.803 177.838 176.000 0.059 0.000 0.972 204 Q CA 1.171 56.808 55.803 -0.277 0.000 0.847 204 Q CB -0.135 28.122 28.738 -0.803 0.000 0.903 204 Q HN 0.416 nan 8.270 nan 0.000 0.433 205 W N 1.211 122.577 121.300 0.110 0.000 2.358 205 W HA -0.195 4.478 4.660 0.021 0.000 0.303 205 W C 2.332 178.936 176.519 0.142 0.000 1.208 205 W CA 0.759 58.240 57.345 0.225 0.000 1.274 205 W CB 0.116 29.710 29.460 0.225 0.000 1.138 205 W HN 0.223 nan 8.180 nan 0.000 0.515 206 Q N -0.693 119.284 119.800 0.295 0.000 2.079 206 Q HA -0.187 4.165 4.340 0.021 0.000 0.200 206 Q C 2.278 178.316 176.000 0.064 0.000 0.974 206 Q CA 2.312 58.186 55.803 0.118 0.000 0.840 206 Q CB -0.625 28.165 28.738 0.087 0.000 0.898 206 Q HN 0.350 nan 8.270 nan 0.000 0.430 207 T N -0.851 113.776 114.554 0.122 0.000 2.821 207 T HA -0.094 4.268 4.350 0.021 0.000 0.267 207 T C 1.781 176.555 174.700 0.124 0.000 1.046 207 T CA 0.507 62.679 62.100 0.120 0.000 1.139 207 T CB -0.153 68.833 68.868 0.196 0.000 0.871 207 T HN 0.008 nan 8.240 nan 0.000 0.454 208 L N 1.842 123.201 121.223 0.227 0.000 2.046 208 L HA 0.226 4.579 4.340 0.021 0.000 0.208 208 L C 3.051 179.901 176.870 -0.034 0.000 1.077 208 L CA 1.499 56.496 54.840 0.262 0.000 0.747 208 L CB -1.541 40.817 42.059 0.498 0.000 0.896 208 L HN 0.444 nan 8.230 nan 0.000 0.432 209 A N -1.473 121.063 122.820 -0.473 0.000 1.877 209 A HA -0.251 4.081 4.320 0.021 0.000 0.216 209 A C 2.198 179.574 177.584 -0.347 0.000 1.186 209 A CA 1.617 53.093 52.037 -0.936 0.000 0.620 209 A CB -0.467 18.058 19.000 -0.793 0.000 0.822 209 A HN 0.542 nan 8.150 nan 0.000 0.443 210 Q N -1.223 118.455 119.800 -0.204 0.000 2.084 210 Q HA -0.165 4.188 4.340 0.021 0.000 0.202 210 Q C 2.118 178.025 176.000 -0.155 0.000 0.978 210 Q CA 1.485 57.197 55.803 -0.153 0.000 0.844 210 Q CB -0.316 28.367 28.738 -0.091 0.000 0.898 210 Q HN 0.571 nan 8.270 nan 0.000 0.426 211 L N 0.303 121.458 121.223 -0.114 0.000 2.046 211 L HA -0.175 4.178 4.340 0.021 0.000 0.208 211 L C 2.398 179.077 176.870 -0.318 0.000 1.077 211 L CA 1.867 56.614 54.840 -0.154 0.000 0.747 211 L CB -0.796 41.237 42.059 -0.042 0.000 0.896 211 L HN 0.079 nan 8.230 nan 0.000 0.432 212 S N -1.071 114.516 115.700 -0.189 0.000 2.365 212 S HA -0.182 4.300 4.470 0.021 0.000 0.225 212 S C 2.061 176.523 174.600 -0.231 0.000 1.039 212 S CA 1.973 60.051 58.200 -0.203 0.000 1.033 212 S CB -0.627 62.847 63.200 0.458 0.000 0.887 212 S HN 0.474 nan 8.310 nan 0.000 0.447 213 V N -0.113 119.654 119.914 -0.245 0.000 2.548 213 V HA 0.001 4.134 4.120 0.021 0.000 0.249 213 V C 2.280 178.218 176.094 -0.259 0.000 1.055 213 V CA 2.122 64.234 62.300 -0.313 0.000 1.065 213 V CB -1.117 30.461 31.823 -0.408 0.000 0.681 213 V HN 0.593 nan 8.190 nan 0.000 0.462 214 E N 0.281 120.311 120.200 -0.283 0.000 2.150 214 E HA -0.174 4.189 4.350 0.021 0.000 0.193 214 E C 2.034 178.445 176.600 -0.315 0.000 0.985 214 E CA 0.969 57.217 56.400 -0.254 0.000 0.814 214 E CB 0.053 29.617 29.700 -0.227 0.000 0.752 214 E HN 0.509 nan 8.360 nan 0.000 0.466 215 K N -0.743 119.334 120.400 -0.539 0.000 2.361 215 K HA 0.067 4.399 4.320 0.021 0.000 0.196 215 K C 0.899 177.216 176.600 -0.472 0.000 1.039 215 K CA 0.802 56.655 56.287 -0.722 0.000 1.001 215 K CB 0.825 32.322 32.500 -1.671 0.000 0.795 215 K HN 0.273 nan 8.250 nan 0.000 0.495 216 G N 2.001 110.622 108.800 -0.300 0.000 2.248 216 G HA2 -0.210 3.763 3.960 0.021 0.000 0.263 216 G HA3 -0.210 3.763 3.960 0.021 0.000 0.263 216 G C -0.489 174.540 174.900 0.215 0.000 1.082 216 G CA -0.122 44.966 45.100 -0.019 0.000 0.863 216 G HN 0.261 nan 8.290 nan 0.000 0.495 217 W N -0.785 120.595 121.300 0.133 0.000 2.261 217 W HA 0.626 5.299 4.660 0.021 0.000 0.323 217 W C 0.838 177.468 176.519 0.186 0.000 1.243 217 W CA -1.340 56.082 57.345 0.128 0.000 1.210 217 W CB 0.950 30.496 29.460 0.144 0.000 1.149 217 W HN 0.119 nan 8.180 nan 0.000 0.562 218 L N 5.414 126.858 121.223 0.369 0.000 2.257 218 L HA 0.376 4.729 4.340 0.021 0.000 0.290 218 L C -2.288 174.725 176.870 0.239 0.000 1.044 218 L CA -1.930 53.076 54.840 0.277 0.000 0.810 218 L CB 1.223 43.406 42.059 0.206 0.000 1.193 218 L HN 0.028 nan 8.230 nan 0.000 0.425 219 P HA 0.237 nan 4.420 nan 0.000 0.281 219 P C -1.010 176.395 177.300 0.176 0.000 1.252 219 P CA -0.159 63.069 63.100 0.215 0.000 0.778 219 P CB 0.997 32.834 31.700 0.227 0.000 0.895 220 L N 4.687 125.959 121.223 0.083 0.000 2.342 220 L HA 0.494 4.847 4.340 0.021 0.000 0.276 220 L C -1.116 175.786 176.870 0.053 0.000 0.997 220 L CA -0.794 54.113 54.840 0.113 0.000 0.838 220 L CB 0.477 42.574 42.059 0.062 0.000 1.224 220 L HN 0.241 nan 8.230 nan 0.000 0.416 221 F N 2.775 122.760 119.950 0.058 0.000 2.408 221 F HA 0.275 4.815 4.527 0.021 0.000 0.344 221 F C 0.349 176.173 175.800 0.040 0.000 1.112 221 F CA -0.237 57.769 58.000 0.009 0.000 1.096 221 F CB 1.321 40.234 39.000 -0.145 0.000 1.129 221 F HN 0.387 nan 8.300 nan 0.000 0.486 222 D N 3.964 124.472 120.400 0.179 0.000 2.349 222 D HA 0.189 4.841 4.640 0.021 0.000 0.232 222 D C -1.494 174.954 176.300 0.246 0.000 1.071 222 D CA -0.170 53.919 54.000 0.149 0.000 0.832 222 D CB 0.493 41.300 40.800 0.010 0.000 1.086 222 D HN 0.149 nan 8.370 nan 0.000 0.504 223 F N 3.436 123.431 119.950 0.075 0.000 2.443 223 F HA 0.520 5.061 4.527 0.023 0.000 0.369 223 F C 0.236 176.007 175.800 -0.049 0.000 1.090 223 F CA -1.341 56.691 58.000 0.054 0.000 1.129 223 F CB 1.039 40.040 39.000 0.001 0.000 1.367 223 F HN 0.476 nan 8.300 nan 0.000 0.465 224 A N 3.891 126.796 122.820 0.140 0.000 2.469 224 A HA 0.226 4.558 4.320 0.021 0.000 0.245 224 A C -0.300 177.039 177.584 -0.409 0.000 1.221 224 A CA 0.201 52.097 52.037 -0.235 0.000 0.946 224 A CB -0.147 18.613 19.000 -0.400 0.000 1.049 224 A HN 0.543 nan 8.150 nan 0.000 0.529 225 Y N 0.250 120.672 120.300 0.204 0.000 2.634 225 Y HA 0.306 4.869 4.550 0.021 0.000 0.292 225 Y C 0.533 176.620 175.900 0.311 0.000 0.996 225 Y CA -0.534 57.733 58.100 0.279 0.000 1.165 225 Y CB 0.281 38.872 38.460 0.219 0.000 1.194 225 Y HN 0.344 nan 8.280 nan 0.000 0.585 226 Q N 0.624 120.476 119.800 0.087 0.000 2.297 226 Q HA 0.369 4.722 4.340 0.021 0.000 0.267 226 Q C 1.124 177.148 176.000 0.042 0.000 1.006 226 Q CA 1.296 57.041 55.803 -0.098 0.000 0.896 226 Q CB 0.650 29.021 28.738 -0.613 0.000 1.186 226 Q HN 0.808 nan 8.270 nan 0.000 0.392 227 G N 3.212 112.028 108.800 0.027 0.000 2.254 227 G HA2 -0.285 3.688 3.960 0.021 0.000 0.225 227 G HA3 -0.285 3.688 3.960 0.021 0.000 0.225 227 G C 0.267 175.057 174.900 -0.182 0.000 1.003 227 G CA 0.149 45.166 45.100 -0.138 0.000 0.622 227 G HN 0.667 nan 8.290 nan 0.000 0.507 228 F N 1.515 121.497 119.950 0.054 0.000 2.615 228 F HA 0.500 5.039 4.527 0.019 0.000 0.297 228 F C 2.622 178.445 175.800 0.040 0.000 1.124 228 F CA 1.548 59.573 58.000 0.042 0.000 1.451 228 F CB 0.130 39.189 39.000 0.098 0.000 1.103 228 F HN 0.387 nan 8.300 nan 0.000 0.569 229 A N -0.086 122.871 122.820 0.229 0.000 1.884 229 A HA 0.149 4.482 4.320 0.021 0.000 0.212 229 A C 2.015 179.663 177.584 0.105 0.000 1.265 229 A CA 0.909 53.050 52.037 0.174 0.000 0.626 229 A CB -0.062 19.066 19.000 0.213 0.000 0.943 229 A HN 0.243 nan 8.150 nan 0.000 0.466 230 R N -2.749 117.802 120.500 0.085 0.000 2.551 230 R HA 0.409 4.762 4.340 0.021 0.000 0.202 230 R C 0.535 176.834 176.300 -0.002 0.000 0.861 230 R CA 0.746 56.873 56.100 0.044 0.000 1.018 230 R CB 1.381 31.720 30.300 0.066 0.000 1.435 230 R HN 0.667 nan 8.270 nan 0.000 0.659 234 E N 1.357 121.564 120.200 0.011 0.000 2.106 234 E HA -0.178 4.184 4.350 0.021 0.000 0.192 234 E C 1.591 178.223 176.600 0.054 0.000 0.984 234 E CA 1.534 57.953 56.400 0.031 0.000 0.806 234 E CB 0.113 29.825 29.700 0.020 0.000 0.750 234 E HN 0.460 nan 8.360 nan 0.000 0.458 235 E N 0.992 121.224 120.200 0.054 0.000 2.110 235 E HA -0.155 4.208 4.350 0.021 0.000 0.193 235 E C 1.564 178.235 176.600 0.118 0.000 0.988 235 E CA 1.243 57.688 56.400 0.075 0.000 0.804 235 E CB -0.072 29.668 29.700 0.066 0.000 0.745 235 E HN 0.170 nan 8.360 nan 0.000 0.458 236 D N -0.374 120.118 120.400 0.153 0.000 2.277 236 D HA 0.002 4.655 4.640 0.021 0.000 0.208 236 D C 1.491 177.985 176.300 0.323 0.000 0.962 236 D CA 1.013 55.168 54.000 0.258 0.000 0.865 236 D CB -0.065 40.913 40.800 0.296 0.000 0.939 236 D HN 0.206 nan 8.370 nan 0.000 0.510 237 A N 0.414 123.389 122.820 0.259 0.000 2.123 237 A HA -0.064 4.268 4.320 0.021 0.000 0.214 237 A C 1.938 179.492 177.584 -0.049 0.000 1.152 237 A CA 0.591 52.748 52.037 0.200 0.000 0.728 237 A CB -0.324 18.773 19.000 0.162 0.000 0.814 237 A HN 0.150 nan 8.150 nan 0.000 0.464 238 E N -0.019 120.171 120.200 -0.016 0.000 2.113 238 E HA -0.260 4.102 4.350 0.021 0.000 0.210 238 E C 1.985 178.483 176.600 -0.170 0.000 1.040 238 E CA 1.634 58.008 56.400 -0.042 0.000 0.847 238 E CB -0.420 29.302 29.700 0.037 0.000 0.755 238 E HN 0.542 nan 8.360 nan 0.000 0.459 239 G N 0.818 109.362 108.800 -0.427 0.000 2.402 239 G HA2 -0.254 3.719 3.960 0.021 0.000 0.216 239 G HA3 -0.254 3.719 3.960 0.021 0.000 0.216 239 G C 1.494 175.938 174.900 -0.760 0.000 1.162 239 G CA 0.822 45.359 45.100 -0.939 0.000 0.777 239 G HN 0.321 nan 8.290 nan 0.000 0.539 240 L N 0.555 121.215 121.223 -0.939 0.000 2.046 240 L HA 0.069 4.422 4.340 0.021 0.000 0.208 240 L C 2.774 179.408 176.870 -0.394 0.000 1.077 240 L CA 1.692 55.857 54.840 -1.124 0.000 0.747 240 L CB -0.465 40.915 42.059 -1.131 0.000 0.896 240 L HN 0.124 nan 8.230 nan 0.000 0.432 241 R N -0.386 119.994 120.500 -0.200 0.000 2.115 241 R HA -0.024 4.329 4.340 0.021 0.000 0.230 241 R C 2.280 178.586 176.300 0.011 0.000 1.111 241 R CA 1.015 57.104 56.100 -0.018 0.000 0.976 241 R CB -0.592 29.715 30.300 0.012 0.000 0.870 241 R HN 0.548 nan 8.270 nan 0.000 0.445 242 A N 0.666 123.492 122.820 0.010 0.000 1.902 242 A HA -0.146 4.187 4.320 0.021 0.000 0.217 242 A C 1.890 179.536 177.584 0.105 0.000 1.181 242 A CA 1.162 53.239 52.037 0.067 0.000 0.623 242 A CB -0.581 18.491 19.000 0.120 0.000 0.818 242 A HN 0.225 nan 8.150 nan 0.000 0.443 243 F N -0.051 119.892 119.950 -0.012 0.000 2.146 243 F HA -0.056 4.484 4.527 0.022 0.000 0.298 243 F C 2.771 178.656 175.800 0.142 0.000 1.096 243 F CA 1.002 59.075 58.000 0.122 0.000 1.275 243 F CB -0.132 38.927 39.000 0.098 0.000 1.008 243 F HN 0.266 nan 8.300 nan 0.000 0.480 244 A N -0.208 122.733 122.820 0.201 0.000 1.969 244 A HA -0.030 4.302 4.320 0.021 0.000 0.218 244 A C 2.259 179.870 177.584 0.045 0.000 1.169 244 A CA 1.410 53.504 52.037 0.094 0.000 0.635 244 A CB -1.079 17.919 19.000 -0.004 0.000 0.810 244 A HN 0.299 nan 8.150 nan 0.000 0.445 245 A N -1.678 121.167 122.820 0.041 0.000 2.066 245 A HA 0.091 4.423 4.320 0.021 0.000 0.218 245 A C 2.009 179.593 177.584 -0.000 0.000 1.157 245 A CA 1.800 53.841 52.037 0.007 0.000 0.670 245 A CB -0.303 18.699 19.000 0.004 0.000 0.804 245 A HN 0.482 nan 8.150 nan 0.000 0.453 246 M N -1.330 118.285 119.600 0.025 0.000 2.545 246 M HA 0.176 4.669 4.480 0.021 0.000 0.264 246 M C 0.324 176.558 176.300 -0.110 0.000 1.155 246 M CA 0.772 56.037 55.300 -0.057 0.000 1.162 246 M CB 0.308 32.850 32.600 -0.096 0.000 1.330 246 M HN 0.356 nan 8.290 nan 0.000 0.479 247 H N 0.209 119.293 119.070 0.024 0.000 2.458 247 H HA 0.236 4.804 4.556 0.021 0.000 0.330 247 H C 0.396 175.746 175.328 0.037 0.000 1.111 247 H CA -0.394 55.689 56.048 0.059 0.000 1.245 247 H CB 1.404 31.259 29.762 0.156 0.000 1.456 247 H HN -0.038 nan 8.280 nan 0.000 0.488 248 K N 1.782 122.256 120.400 0.124 0.000 2.155 248 K HA -0.000 4.332 4.320 0.021 0.000 0.203 248 K C 0.070 176.746 176.600 0.127 0.000 1.052 248 K CA 1.036 57.376 56.287 0.087 0.000 0.948 248 K CB 0.381 32.917 32.500 0.059 0.000 0.728 248 K HN 0.691 nan 8.250 nan 0.000 0.448 249 E N 0.120 120.445 120.200 0.207 0.000 2.314 249 E HA 0.554 4.917 4.350 0.021 0.000 0.272 249 E C -0.793 175.939 176.600 0.222 0.000 0.884 249 E CA -0.605 55.910 56.400 0.193 0.000 0.753 249 E CB 2.285 32.099 29.700 0.190 0.000 1.213 249 E HN 0.002 nan 8.360 nan 0.000 0.432 250 L N -1.321 120.018 121.223 0.193 0.000 2.869 250 L HA 0.655 5.008 4.340 0.021 0.000 0.265 250 L C -1.596 175.405 176.870 0.218 0.000 1.011 250 L CA -1.106 53.858 54.840 0.207 0.000 0.913 250 L CB 1.267 43.451 42.059 0.207 0.000 1.490 250 L HN 0.495 nan 8.230 nan 0.000 0.410 251 I N 1.633 122.347 120.570 0.239 0.000 2.545 251 I HA 0.710 4.893 4.170 0.021 0.000 0.292 251 I C -1.084 175.183 176.117 0.249 0.000 1.040 251 I CA -1.131 60.307 61.300 0.230 0.000 1.068 251 I CB 2.369 40.508 38.000 0.232 0.000 1.251 251 I HN 0.478 nan 8.210 nan 0.000 0.424 252 V N 5.280 125.326 119.914 0.221 0.000 2.577 252 V HA 0.825 4.958 4.120 0.021 0.000 0.303 252 V C -0.677 175.519 176.094 0.169 0.000 1.042 252 V CA -0.201 62.226 62.300 0.211 0.000 0.872 252 V CB 1.680 33.594 31.823 0.151 0.000 0.998 252 V HN 0.819 nan 8.190 nan 0.000 0.423 253 A N 5.463 128.389 122.820 0.177 0.000 2.253 253 A HA 0.850 5.183 4.320 0.021 0.000 0.316 253 A C 0.185 177.835 177.584 0.111 0.000 1.327 253 A CA 0.065 52.184 52.037 0.138 0.000 0.917 253 A CB 0.589 19.677 19.000 0.146 0.000 1.162 253 A HN 1.507 nan 8.150 nan 0.000 0.535 254 S N 1.533 117.255 115.700 0.037 0.000 2.607 254 S HA 0.834 5.317 4.470 0.021 0.000 0.303 254 S C -0.122 174.376 174.600 -0.171 0.000 1.086 254 S CA -0.526 57.629 58.200 -0.075 0.000 0.995 254 S CB 1.750 64.826 63.200 -0.208 0.000 1.084 254 S HN 1.061 nan 8.310 nan 0.000 0.507 255 S N -0.118 115.414 115.700 -0.279 0.000 2.542 255 S HA 0.614 5.097 4.470 0.021 0.000 0.293 255 S C -1.277 173.084 174.600 -0.399 0.000 1.089 255 S CA -0.603 57.458 58.200 -0.232 0.000 0.961 255 S CB 0.787 63.902 63.200 -0.141 0.000 1.062 255 S HN 0.698 nan 8.310 nan 0.000 0.483 256 Y N 1.907 122.192 120.300 -0.024 0.000 2.531 256 Y HA 0.282 4.847 4.550 0.025 0.000 0.249 256 Y C 2.190 178.076 175.900 -0.022 0.000 1.168 256 Y CA -0.167 57.937 58.100 0.005 0.000 1.226 256 Y CB 0.218 38.604 38.460 -0.123 0.000 1.177 256 Y HN 0.596 nan 8.280 nan 0.000 0.527 257 S N 0.214 115.918 115.700 0.006 0.000 2.368 257 S HA -0.190 4.293 4.470 0.021 0.000 0.225 257 S C 1.782 176.089 174.600 -0.488 0.000 1.030 257 S CA 1.722 59.815 58.200 -0.178 0.000 0.999 257 S CB -0.008 63.169 63.200 -0.039 0.000 0.844 257 S HN 0.376 nan 8.310 nan 0.000 0.459 258 K N 1.702 121.989 120.400 -0.188 0.000 2.141 258 K HA 0.114 4.446 4.320 0.021 0.000 0.202 258 K C 1.753 178.514 176.600 0.268 0.000 1.045 258 K CA 1.041 57.301 56.287 -0.044 0.000 0.971 258 K CB -0.238 32.274 32.500 0.020 0.000 0.795 258 K HN 0.584 nan 8.250 nan 0.000 0.459 259 N N -0.548 118.400 118.700 0.413 0.000 2.494 259 N HA -0.070 4.683 4.740 0.021 0.000 0.182 259 N C 0.728 176.424 175.510 0.311 0.000 1.076 259 N CA 0.570 53.857 53.050 0.395 0.000 0.908 259 N CB 0.065 38.766 38.487 0.358 0.000 0.967 259 N HN 0.054 nan 8.380 nan 0.000 0.449 260 F N 0.041 120.099 119.950 0.181 0.000 2.706 260 F HA 0.373 4.910 4.527 0.016 0.000 0.313 260 F C 1.452 177.259 175.800 0.011 0.000 1.096 260 F CA -0.078 57.983 58.000 0.102 0.000 1.219 260 F CB 0.948 39.908 39.000 -0.066 0.000 1.051 260 F HN 0.104 nan 8.300 nan 0.000 0.568 261 G N 1.438 110.268 108.800 0.050 0.000 2.283 261 G HA2 -0.316 3.656 3.960 0.021 0.000 0.280 261 G HA3 -0.316 3.656 3.960 0.021 0.000 0.280 261 G C 0.494 175.340 174.900 -0.090 0.000 1.029 261 G CA 0.330 45.379 45.100 -0.084 0.000 0.840 261 G HN 0.412 nan 8.290 nan 0.000 0.505 262 L N -0.312 120.826 121.223 -0.143 0.000 2.984 262 L HA 0.294 4.646 4.340 0.021 0.000 0.246 262 L C 2.083 178.950 176.870 -0.004 0.000 1.268 262 L CA -0.777 54.051 54.840 -0.020 0.000 1.054 262 L CB -0.334 41.718 42.059 -0.012 0.000 1.393 262 L HN 0.323 nan 8.230 nan 0.000 0.532 263 Y N 0.903 121.269 120.300 0.111 0.000 2.029 263 Y HA -0.385 4.176 4.550 0.019 0.000 0.269 263 Y C 2.419 178.348 175.900 0.049 0.000 1.201 263 Y CA 2.051 60.200 58.100 0.082 0.000 1.115 263 Y CB -0.585 37.928 38.460 0.089 0.000 0.945 263 Y HN 0.565 nan 8.280 nan 0.000 0.497 264 N N -0.423 118.412 118.700 0.225 0.000 2.398 264 N HA -0.073 4.680 4.740 0.021 0.000 0.188 264 N C 0.703 176.255 175.510 0.069 0.000 1.122 264 N CA 0.664 53.786 53.050 0.120 0.000 0.866 264 N CB -0.265 38.283 38.487 0.102 0.000 0.970 264 N HN 0.326 nan 8.380 nan 0.000 0.462 265 E N 0.709 120.947 120.200 0.064 0.000 2.474 265 E HA 0.065 4.428 4.350 0.021 0.000 0.194 265 E C -0.235 176.355 176.600 -0.017 0.000 1.041 265 E CA -0.046 56.374 56.400 0.033 0.000 0.874 265 E CB 0.085 29.814 29.700 0.048 0.000 0.914 265 E HN 0.155 nan 8.360 nan 0.000 0.498 266 R N -0.102 120.389 120.500 -0.014 0.000 2.992 266 R HA -0.138 4.215 4.340 0.021 0.000 0.263 266 R C -0.408 175.846 176.300 -0.076 0.000 0.902 266 R CA 0.250 56.323 56.100 -0.045 0.000 0.667 266 R CB -2.970 27.283 30.300 -0.078 0.000 1.504 266 R HN 0.095 nan 8.270 nan 0.000 0.489 267 V N 0.227 120.119 119.914 -0.037 0.000 2.407 267 V HA 0.924 5.056 4.120 0.021 0.000 0.291 267 V C 0.440 176.632 176.094 0.164 0.000 1.018 267 V CA 0.486 62.771 62.300 -0.026 0.000 0.842 267 V CB 1.817 33.567 31.823 -0.122 0.000 0.996 267 V HN 0.753 nan 8.190 nan 0.000 0.426 268 G N 4.305 113.223 108.800 0.197 0.000 2.721 268 G HA2 0.953 4.926 3.960 0.021 0.000 0.296 268 G HA3 0.953 4.926 3.960 0.021 0.000 0.296 268 G C -1.201 173.904 174.900 0.342 0.000 1.383 268 G CA -0.278 44.965 45.100 0.238 0.000 0.788 268 G HN 1.662 nan 8.290 nan 0.000 0.500 269 A N -1.603 121.360 122.820 0.238 0.000 2.574 269 A HA 0.626 4.959 4.320 0.021 0.000 0.297 269 A C -1.207 176.474 177.584 0.161 0.000 1.062 269 A CA -0.330 51.864 52.037 0.262 0.000 0.686 269 A CB 1.414 20.567 19.000 0.254 0.000 1.285 269 A HN 1.804 nan 8.150 nan 0.000 0.403 270 C N 2.151 121.558 119.300 0.180 0.000 2.293 270 C HA 0.782 5.255 4.460 0.021 0.000 0.323 270 C C 0.025 175.112 174.990 0.162 0.000 1.240 270 C CA 0.042 59.157 59.018 0.161 0.000 1.497 270 C CB -0.515 27.323 27.740 0.163 0.000 2.171 270 C HN 0.807 nan 8.230 nan 0.000 0.465 271 T N 7.081 121.714 114.554 0.132 0.000 2.771 271 T HA 0.444 4.807 4.350 0.021 0.000 0.281 271 T C -0.400 174.381 174.700 0.134 0.000 0.982 271 T CA -0.223 61.948 62.100 0.118 0.000 0.978 271 T CB 1.000 69.944 68.868 0.127 0.000 0.930 271 T HN 0.592 nan 8.240 nan 0.000 0.447 272 L N 3.684 124.952 121.223 0.075 0.000 2.309 272 L HA 0.697 5.050 4.340 0.021 0.000 0.282 272 L C -0.737 176.169 176.870 0.061 0.000 1.036 272 L CA -0.829 54.055 54.840 0.073 0.000 0.806 272 L CB 1.507 43.584 42.059 0.030 0.000 1.220 272 L HN 0.370 nan 8.230 nan 0.000 0.429 273 V N 2.708 122.676 119.914 0.090 0.000 2.735 273 V HA 0.889 5.022 4.120 0.021 0.000 0.310 273 V C -0.230 175.907 176.094 0.072 0.000 1.061 273 V CA -0.456 61.867 62.300 0.038 0.000 0.913 273 V CB 1.690 33.512 31.823 -0.001 0.000 1.005 273 V HN 0.919 nan 8.190 nan 0.000 0.428 274 A N 2.563 125.413 122.820 0.049 0.000 2.568 274 A HA 0.887 5.220 4.320 0.021 0.000 0.291 274 A C 0.918 178.524 177.584 0.037 0.000 1.159 274 A CA 0.086 52.166 52.037 0.071 0.000 0.679 274 A CB 0.935 19.992 19.000 0.095 0.000 1.285 274 A HN 1.401 nan 8.150 nan 0.000 0.428 275 A N -0.535 122.310 122.820 0.042 0.000 2.032 275 A HA 0.224 4.556 4.320 0.021 0.000 0.221 275 A C 0.533 178.120 177.584 0.007 0.000 1.165 275 A CA 2.570 54.621 52.037 0.022 0.000 0.645 275 A CB -0.936 18.080 19.000 0.027 0.000 0.807 275 A HN 1.217 nan 8.150 nan 0.000 0.453 276 D N -5.218 115.188 120.400 0.010 0.000 2.692 276 D HA 0.385 5.038 4.640 0.021 0.000 0.290 276 D C 0.498 176.800 176.300 0.005 0.000 1.281 276 D CA 0.007 54.009 54.000 0.002 0.000 0.804 276 D CB 0.288 41.093 40.800 0.007 0.000 1.331 276 D HN -0.117 nan 8.370 nan 0.000 0.432 277 S N -0.695 115.004 115.700 -0.001 0.000 2.382 277 S HA -0.205 4.278 4.470 0.021 0.000 0.228 277 S C 1.511 176.122 174.600 0.018 0.000 1.027 277 S CA 0.892 59.092 58.200 0.000 0.000 0.991 277 S CB -0.401 62.797 63.200 -0.003 0.000 0.823 277 S HN 0.572 nan 8.310 nan 0.000 0.469 278 E N 1.259 121.473 120.200 0.024 0.000 2.085 278 E HA -0.162 4.200 4.350 0.021 0.000 0.194 278 E C 2.216 178.846 176.600 0.050 0.000 0.994 278 E CA 1.549 57.970 56.400 0.034 0.000 0.801 278 E CB -0.470 29.248 29.700 0.029 0.000 0.743 278 E HN 0.541 nan 8.360 nan 0.000 0.453 279 T N -0.391 114.194 114.554 0.052 0.000 3.014 279 T HA -0.015 4.348 4.350 0.021 0.000 0.263 279 T C 1.879 176.634 174.700 0.090 0.000 1.078 279 T CA 0.981 63.125 62.100 0.074 0.000 1.135 279 T CB -0.076 68.834 68.868 0.070 0.000 0.895 279 T HN 0.021 nan 8.240 nan 0.000 0.480 280 V N 1.555 121.508 119.914 0.065 0.000 2.343 280 V HA -0.113 4.019 4.120 0.021 0.000 0.247 280 V C 2.110 178.264 176.094 0.099 0.000 1.051 280 V CA 2.461 64.796 62.300 0.059 0.000 1.036 280 V CB -0.482 31.332 31.823 -0.014 0.000 0.654 280 V HN 0.502 nan 8.190 nan 0.000 0.451 281 D N -0.548 119.907 120.400 0.092 0.000 2.117 281 D HA -0.124 4.529 4.640 0.021 0.000 0.198 281 D C 2.395 178.790 176.300 0.160 0.000 0.982 281 D CA 1.174 55.255 54.000 0.135 0.000 0.828 281 D CB -0.274 40.579 40.800 0.089 0.000 0.967 281 D HN 0.399 nan 8.370 nan 0.000 0.464 282 R N 0.486 121.062 120.500 0.127 0.000 2.075 282 R HA -0.002 4.351 4.340 0.021 0.000 0.232 282 R C 2.244 178.648 176.300 0.172 0.000 1.126 282 R CA 1.150 57.326 56.100 0.126 0.000 0.963 282 R CB -0.220 30.143 30.300 0.104 0.000 0.858 282 R HN 0.097 nan 8.270 nan 0.000 0.435 283 A N 0.512 123.459 122.820 0.212 0.000 1.902 283 A HA -0.184 4.149 4.320 0.021 0.000 0.217 283 A C 1.901 179.630 177.584 0.241 0.000 1.181 283 A CA 1.027 53.253 52.037 0.315 0.000 0.623 283 A CB -0.577 18.627 19.000 0.340 0.000 0.818 283 A HN 0.311 nan 8.150 nan 0.000 0.443 284 F N 1.917 121.864 119.950 -0.006 0.000 2.186 284 F HA -0.162 4.377 4.527 0.020 0.000 0.299 284 F C 2.808 178.591 175.800 -0.028 0.000 1.090 284 F CA 1.467 59.420 58.000 -0.078 0.000 1.307 284 F CB -0.417 38.557 39.000 -0.042 0.000 1.019 284 F HN 0.348 nan 8.300 nan 0.000 0.489 285 S N -0.606 115.121 115.700 0.045 0.000 2.383 285 S HA -0.232 4.251 4.470 0.021 0.000 0.229 285 S C 1.877 176.444 174.600 -0.054 0.000 1.030 285 S CA 1.140 59.315 58.200 -0.041 0.000 1.002 285 S CB -0.604 62.616 63.200 0.033 0.000 0.829 285 S HN 0.457 nan 8.310 nan 0.000 0.467 286 Q N 0.450 120.284 119.800 0.056 0.000 2.172 286 Q HA 0.135 4.488 4.340 0.021 0.000 0.200 286 Q C 2.114 178.184 176.000 0.116 0.000 0.964 286 Q CA 1.108 56.989 55.803 0.130 0.000 0.855 286 Q CB -0.424 28.483 28.738 0.282 0.000 0.918 286 Q HN 0.741 nan 8.270 nan 0.000 0.444 287 M N 0.534 120.098 119.600 -0.061 0.000 2.159 287 M HA -0.185 4.308 4.480 0.021 0.000 0.263 287 M C 1.689 177.820 176.300 -0.282 0.000 1.063 287 M CA 1.510 56.665 55.300 -0.242 0.000 1.110 287 M CB 0.118 32.385 32.600 -0.556 0.000 1.374 287 M HN -0.042 nan 8.290 nan 0.000 0.411 288 K N 0.117 120.267 120.400 -0.416 0.000 2.097 288 K HA -0.074 4.258 4.320 0.021 0.000 0.206 288 K C 1.960 178.433 176.600 -0.212 0.000 1.049 288 K CA 1.362 57.433 56.287 -0.360 0.000 0.933 288 K CB -0.277 31.988 32.500 -0.392 0.000 0.717 288 K HN 0.448 nan 8.250 nan 0.000 0.442 289 A N 1.376 124.114 122.820 -0.136 0.000 1.902 289 A HA -0.147 4.186 4.320 0.021 0.000 0.217 289 A C 2.350 179.883 177.584 -0.084 0.000 1.181 289 A CA 1.885 53.870 52.037 -0.087 0.000 0.623 289 A CB -0.743 18.237 19.000 -0.034 0.000 0.818 289 A HN 0.336 nan 8.150 nan 0.000 0.443 290 A N -0.097 122.691 122.820 -0.053 0.000 1.933 290 A HA -0.093 4.240 4.320 0.021 0.000 0.218 290 A C 2.116 179.623 177.584 -0.129 0.000 1.175 290 A CA 1.559 53.575 52.037 -0.036 0.000 0.628 290 A CB -0.581 18.451 19.000 0.053 0.000 0.814 290 A HN 0.515 nan 8.150 nan 0.000 0.444 291 I N -1.231 119.208 120.570 -0.217 0.000 2.252 291 I HA -0.211 3.971 4.170 0.021 0.000 0.245 291 I C 2.330 178.161 176.117 -0.476 0.000 1.102 291 I CA 0.970 62.008 61.300 -0.436 0.000 1.385 291 I CB -0.239 37.519 38.000 -0.404 0.000 1.064 291 I HN 0.254 nan 8.210 nan 0.000 0.414 292 L N 0.714 121.757 121.223 -0.299 0.000 2.201 292 L HA -0.102 4.251 4.340 0.021 0.000 0.212 292 L C 2.427 179.186 176.870 -0.184 0.000 1.105 292 L CA 1.479 56.175 54.840 -0.240 0.000 0.775 292 L CB -0.513 41.442 42.059 -0.173 0.000 0.913 292 L HN 0.180 nan 8.230 nan 0.000 0.440 293 A N -1.359 121.371 122.820 -0.151 0.000 2.235 293 A HA -0.079 4.254 4.320 0.021 0.000 0.208 293 A C 1.869 179.399 177.584 -0.091 0.000 1.172 293 A CA 1.207 53.186 52.037 -0.096 0.000 0.786 293 A CB -0.441 18.521 19.000 -0.063 0.000 0.804 293 A HN 0.521 nan 8.150 nan 0.000 0.479 294 N N -1.043 117.565 118.700 -0.153 0.000 3.048 294 N HA 0.062 4.814 4.740 0.021 0.000 0.225 294 N C 0.912 176.397 175.510 -0.042 0.000 1.103 294 N CA 1.361 54.363 53.050 -0.080 0.000 1.182 294 N CB -0.015 38.436 38.487 -0.060 0.000 1.553 294 N HN 0.403 nan 8.380 nan 0.000 0.584 295 Y N -1.276 119.009 120.300 -0.024 0.000 2.557 295 Y HA 0.592 5.155 4.550 0.022 0.000 0.247 295 Y C 1.288 177.170 175.900 -0.029 0.000 1.164 295 Y CA 0.306 58.393 58.100 -0.021 0.000 1.218 295 Y CB 0.051 38.502 38.460 -0.015 0.000 1.210 295 Y HN 0.138 nan 8.280 nan 0.000 0.529 296 S N 1.001 116.523 115.700 -0.296 0.000 2.260 296 S HA -0.326 4.157 4.470 0.021 0.000 0.243 296 S C -0.088 174.396 174.600 -0.194 0.000 1.065 296 S CA 2.046 60.111 58.200 -0.225 0.000 2.199 296 S CB -1.753 61.361 63.200 -0.144 0.000 1.307 296 S HN 1.000 nan 8.310 nan 0.000 0.497 297 N N 1.259 119.975 118.700 0.027 0.000 2.710 297 N HA 0.710 5.463 4.740 0.021 0.000 0.257 297 N C -3.344 172.343 175.510 0.295 0.000 1.327 297 N CA -1.216 51.903 53.050 0.114 0.000 0.861 297 N CB 1.586 40.105 38.487 0.053 0.000 1.532 297 N HN 0.333 nan 8.380 nan 0.000 0.499 298 P HA 0.418 nan 4.420 nan 0.000 0.285 298 P C -2.708 174.598 177.300 0.010 0.000 1.269 298 P CA -1.509 61.657 63.100 0.110 0.000 0.844 298 P CB 0.495 32.232 31.700 0.062 0.000 1.094 299 P HA 0.051 nan 4.420 nan 0.000 0.266 299 P C 0.607 177.855 177.300 -0.086 0.000 1.215 299 P CA 0.162 63.229 63.100 -0.055 0.000 0.763 299 P CB 0.459 32.116 31.700 -0.071 0.000 0.806 300 A N 3.630 126.418 122.820 -0.053 0.000 1.898 300 A HA -0.234 4.099 4.320 0.021 0.000 0.216 300 A C 2.153 179.682 177.584 -0.093 0.000 1.181 300 A CA 1.721 53.709 52.037 -0.081 0.000 0.620 300 A CB -1.580 17.397 19.000 -0.039 0.000 0.819 300 A HN 0.631 nan 8.150 nan 0.000 0.442 301 H N -0.309 118.691 119.070 -0.116 0.000 2.289 301 H HA -0.090 4.467 4.556 0.001 0.000 0.296 301 H C 2.220 177.466 175.328 -0.137 0.000 1.091 301 H CA 2.262 58.247 56.048 -0.105 0.000 1.274 301 H CB -0.560 29.158 29.762 -0.074 0.000 1.364 301 H HN 0.355 nan 8.280 nan 0.000 0.490 302 G N -0.428 108.265 108.800 -0.179 0.000 2.418 302 G HA2 -0.233 3.740 3.960 0.021 0.000 0.217 302 G HA3 -0.233 3.740 3.960 0.021 0.000 0.217 302 G C 1.900 176.569 174.900 -0.384 0.000 1.158 302 G CA 0.924 45.870 45.100 -0.256 0.000 0.771 302 G HN 0.613 nan 8.290 nan 0.000 0.545 303 A N 0.769 123.325 122.820 -0.440 0.000 1.972 303 A HA 0.044 4.377 4.320 0.021 0.000 0.219 303 A C 2.687 180.025 177.584 -0.409 0.000 1.169 303 A CA 2.170 53.823 52.037 -0.641 0.000 0.635 303 A CB -0.489 17.937 19.000 -0.957 0.000 0.810 303 A HN 0.312 nan 8.150 nan 0.000 0.446 304 S N -0.350 115.159 115.700 -0.318 0.000 2.368 304 S HA -0.126 4.357 4.470 0.021 0.000 0.225 304 S C 1.872 176.332 174.600 -0.233 0.000 1.030 304 S CA 1.367 59.437 58.200 -0.216 0.000 0.999 304 S CB -0.486 62.614 63.200 -0.167 0.000 0.844 304 S HN 0.344 nan 8.310 nan 0.000 0.459 305 V N 1.595 121.308 119.914 -0.335 0.000 2.295 305 V HA -0.152 3.981 4.120 0.021 0.000 0.246 305 V C 2.357 178.244 176.094 -0.344 0.000 1.049 305 V CA 1.505 63.621 62.300 -0.306 0.000 1.024 305 V CB -0.727 30.885 31.823 -0.352 0.000 0.648 305 V HN 0.341 nan 8.190 nan 0.000 0.447 306 V N 0.233 119.834 119.914 -0.521 0.000 2.295 306 V HA -0.271 3.861 4.120 0.021 0.000 0.246 306 V C 2.686 178.503 176.094 -0.461 0.000 1.049 306 V CA 2.100 63.916 62.300 -0.807 0.000 1.024 306 V CB -1.141 30.014 31.823 -1.113 0.000 0.648 306 V HN 0.570 nan 8.190 nan 0.000 0.447 307 A N -0.408 122.272 122.820 -0.233 0.000 1.902 307 A HA -0.218 4.115 4.320 0.021 0.000 0.217 307 A C 2.399 179.897 177.584 -0.143 0.000 1.181 307 A CA 2.471 54.428 52.037 -0.133 0.000 0.623 307 A CB -0.958 18.024 19.000 -0.030 0.000 0.818 307 A HN 0.507 nan 8.150 nan 0.000 0.443 308 T N 0.401 114.865 114.554 -0.151 0.000 2.708 308 T HA -0.109 4.254 4.350 0.021 0.000 0.266 308 T C 1.819 176.422 174.700 -0.162 0.000 1.037 308 T CA 1.586 63.590 62.100 -0.161 0.000 1.146 308 T CB -0.414 68.362 68.868 -0.152 0.000 0.865 308 T HN 0.424 nan 8.240 nan 0.000 0.435 309 I N 0.722 121.205 120.570 -0.145 0.000 2.142 309 I HA -0.128 4.054 4.170 0.021 0.000 0.240 309 I C 2.270 178.346 176.117 -0.069 0.000 1.078 309 I CA 1.308 62.559 61.300 -0.082 0.000 1.343 309 I CB -0.395 37.590 38.000 -0.024 0.000 1.046 309 I HN 0.179 nan 8.210 nan 0.000 0.405 310 L N 0.396 121.549 121.223 -0.117 0.000 2.275 310 L HA -0.147 4.206 4.340 0.021 0.000 0.215 310 L C 2.433 179.271 176.870 -0.053 0.000 1.119 310 L CA 1.361 56.154 54.840 -0.077 0.000 0.790 310 L CB -0.533 41.438 42.059 -0.147 0.000 0.919 310 L HN 0.378 nan 8.230 nan 0.000 0.443 311 S N -1.970 113.686 115.700 -0.075 0.000 2.575 311 S HA 0.017 4.500 4.470 0.021 0.000 0.215 311 S C 0.747 175.313 174.600 -0.056 0.000 0.966 311 S CA -0.382 57.783 58.200 -0.059 0.000 0.911 311 S CB -0.222 62.940 63.200 -0.064 0.000 0.780 311 S HN 0.345 nan 8.310 nan 0.000 0.514 312 N N 1.547 120.209 118.700 -0.063 0.000 2.417 312 N HA 0.201 4.953 4.740 0.021 0.000 0.274 312 N C -0.339 175.154 175.510 -0.029 0.000 0.987 312 N CA -0.248 52.763 53.050 -0.067 0.000 0.912 312 N CB 1.619 40.037 38.487 -0.116 0.000 1.177 312 N HN -0.057 nan 8.380 nan 0.000 0.490 313 D N 2.896 123.284 120.400 -0.021 0.000 2.123 313 D HA -0.162 4.490 4.640 0.021 0.000 0.196 313 D C 1.430 177.729 176.300 -0.001 0.000 0.992 313 D CA 1.389 55.387 54.000 -0.005 0.000 0.833 313 D CB 0.072 40.868 40.800 -0.008 0.000 0.954 313 D HN 0.702 nan 8.370 nan 0.000 0.455 314 A N 0.828 123.641 122.820 -0.012 0.000 1.855 314 A HA -0.126 4.207 4.320 0.021 0.000 0.215 314 A C 2.187 179.774 177.584 0.005 0.000 1.191 314 A CA 0.856 52.889 52.037 -0.007 0.000 0.613 314 A CB -0.694 18.296 19.000 -0.015 0.000 0.829 314 A HN 0.122 nan 8.150 nan 0.000 0.442 315 L N -0.284 120.938 121.223 -0.002 0.000 2.083 315 L HA -0.063 4.289 4.340 0.021 0.000 0.209 315 L C 2.518 179.440 176.870 0.086 0.000 1.083 315 L CA 1.925 56.778 54.840 0.021 0.000 0.752 315 L CB -0.804 41.241 42.059 -0.023 0.000 0.899 315 L HN 0.477 nan 8.230 nan 0.000 0.433 316 R N -0.913 119.643 120.500 0.093 0.000 2.092 316 R HA -0.132 4.220 4.340 0.021 0.000 0.231 316 R C 2.187 178.582 176.300 0.158 0.000 1.119 316 R CA 1.214 57.433 56.100 0.198 0.000 0.970 316 R CB -0.138 30.252 30.300 0.150 0.000 0.864 316 R HN 0.359 nan 8.270 nan 0.000 0.440 317 A N 1.159 124.015 122.820 0.059 0.000 1.877 317 A HA -0.158 4.175 4.320 0.021 0.000 0.216 317 A C 2.123 179.693 177.584 -0.024 0.000 1.186 317 A CA 1.423 53.460 52.037 -0.000 0.000 0.620 317 A CB -0.501 18.493 19.000 -0.009 0.000 0.822 317 A HN 0.339 nan 8.150 nan 0.000 0.443 318 I N -2.384 118.193 120.570 0.011 0.000 2.179 318 I HA -0.268 3.914 4.170 0.021 0.000 0.242 318 I C 2.450 178.561 176.117 -0.011 0.000 1.088 318 I CA 1.730 63.030 61.300 -0.000 0.000 1.357 318 I CB -0.422 37.595 38.000 0.027 0.000 1.051 318 I HN 0.740 nan 8.210 nan 0.000 0.409 319 W N 2.372 123.597 121.300 -0.127 0.000 2.335 319 W HA -0.215 4.458 4.660 0.022 0.000 0.311 319 W C 2.361 178.733 176.519 -0.245 0.000 1.213 319 W CA 1.626 58.844 57.345 -0.211 0.000 1.274 319 W CB -0.399 28.898 29.460 -0.272 0.000 1.148 319 W HN 0.073 nan 8.180 nan 0.000 0.498 320 E N -0.347 119.468 120.200 -0.642 0.000 2.085 320 E HA -0.337 4.026 4.350 0.021 0.000 0.194 320 E C 2.041 178.292 176.600 -0.582 0.000 0.994 320 E CA 1.689 57.583 56.400 -0.843 0.000 0.801 320 E CB -0.348 29.079 29.700 -0.455 0.000 0.743 320 E HN 0.214 nan 8.360 nan 0.000 0.453 321 Q N 1.159 120.746 119.800 -0.356 0.000 2.079 321 Q HA -0.165 4.187 4.340 0.021 0.000 0.200 321 Q C 1.567 177.399 176.000 -0.279 0.000 0.974 321 Q CA 1.557 57.206 55.803 -0.258 0.000 0.840 321 Q CB -0.002 28.642 28.738 -0.156 0.000 0.898 321 Q HN 0.286 nan 8.270 nan 0.000 0.430 322 E N -0.550 119.473 120.200 -0.294 0.000 2.153 322 E HA -0.175 4.188 4.350 0.021 0.000 0.194 322 E C 1.780 178.157 176.600 -0.372 0.000 0.988 322 E CA 0.970 57.218 56.400 -0.252 0.000 0.811 322 E CB -0.132 29.470 29.700 -0.163 0.000 0.746 322 E HN 0.254 nan 8.360 nan 0.000 0.466 323 L N 1.018 121.875 121.223 -0.610 0.000 2.072 323 L HA -0.130 4.222 4.340 0.021 0.000 0.205 323 L C 2.599 179.135 176.870 -0.556 0.000 1.079 323 L CA 2.250 56.672 54.840 -0.698 0.000 0.752 323 L CB -0.841 40.620 42.059 -0.996 0.000 0.906 323 L HN 0.161 nan 8.230 nan 0.000 0.436 324 T N -3.958 110.331 114.554 -0.442 0.000 2.821 324 T HA -0.155 4.207 4.350 0.021 0.000 0.267 324 T C 1.656 176.220 174.700 -0.226 0.000 1.046 324 T CA 1.262 63.176 62.100 -0.309 0.000 1.139 324 T CB -0.570 68.155 68.868 -0.238 0.000 0.871 324 T HN 0.300 nan 8.240 nan 0.000 0.454 325 D N 1.189 121.468 120.400 -0.202 0.000 2.149 325 D HA -0.038 4.615 4.640 0.021 0.000 0.198 325 D C 2.112 178.361 176.300 -0.086 0.000 0.990 325 D CA 1.229 55.160 54.000 -0.115 0.000 0.839 325 D CB -0.365 40.384 40.800 -0.085 0.000 0.948 325 D HN 0.485 nan 8.370 nan 0.000 0.460 326 M N -0.171 119.309 119.600 -0.200 0.000 2.099 326 M HA -0.120 4.372 4.480 0.021 0.000 0.262 326 M C 2.358 178.614 176.300 -0.074 0.000 1.067 326 M CA 1.148 56.306 55.300 -0.237 0.000 1.124 326 M CB -0.197 32.015 32.600 -0.646 0.000 1.353 326 M HN -0.095 nan 8.290 nan 0.000 0.410 327 R N 0.607 120.989 120.500 -0.197 0.000 2.083 327 R HA -0.208 4.144 4.340 0.021 0.000 0.237 327 R C 2.090 178.389 176.300 -0.002 0.000 1.137 327 R CA 1.985 58.036 56.100 -0.083 0.000 0.951 327 R CB -0.190 29.994 30.300 -0.194 0.000 0.851 327 R HN 0.452 nan 8.270 nan 0.000 0.434 328 Q N -0.447 119.334 119.800 -0.032 0.000 2.119 328 Q HA -0.162 4.191 4.340 0.021 0.000 0.201 328 Q C 2.264 178.281 176.000 0.029 0.000 0.972 328 Q CA 1.481 57.279 55.803 -0.008 0.000 0.847 328 Q CB -0.091 28.630 28.738 -0.029 0.000 0.903 328 Q HN 0.313 nan 8.270 nan 0.000 0.433 329 R N 0.594 121.133 120.500 0.064 0.000 2.081 329 R HA -0.124 4.228 4.340 0.021 0.000 0.235 329 R C 2.103 178.456 176.300 0.088 0.000 1.131 329 R CA 1.113 57.267 56.100 0.091 0.000 0.960 329 R CB -0.137 30.263 30.300 0.167 0.000 0.856 329 R HN 0.248 nan 8.270 nan 0.000 0.436 330 I N 0.696 121.344 120.570 0.131 0.000 2.179 330 I HA -0.310 3.873 4.170 0.021 0.000 0.242 330 I C 2.399 178.539 176.117 0.039 0.000 1.088 330 I CA 1.462 62.816 61.300 0.088 0.000 1.357 330 I CB -0.286 37.799 38.000 0.141 0.000 1.051 330 I HN 0.313 nan 8.210 nan 0.000 0.409 331 Q N 0.279 120.105 119.800 0.043 0.000 2.084 331 Q HA -0.231 4.121 4.340 0.021 0.000 0.202 331 Q C 2.375 178.388 176.000 0.023 0.000 0.978 331 Q CA 1.527 57.348 55.803 0.030 0.000 0.844 331 Q CB -0.128 28.626 28.738 0.027 0.000 0.898 331 Q HN 0.391 nan 8.270 nan 0.000 0.426 332 R N -0.300 120.212 120.500 0.021 0.000 2.075 332 R HA -0.050 4.303 4.340 0.021 0.000 0.232 332 R C 2.197 178.506 176.300 0.014 0.000 1.126 332 R CA 1.268 57.377 56.100 0.016 0.000 0.963 332 R CB -0.057 30.251 30.300 0.013 0.000 0.858 332 R HN 0.212 nan 8.270 nan 0.000 0.435 333 M N 0.250 119.853 119.600 0.005 0.000 2.159 333 M HA -0.113 4.379 4.480 0.021 0.000 0.263 333 M C 1.940 178.247 176.300 0.012 0.000 1.063 333 M CA 1.622 56.916 55.300 -0.010 0.000 1.110 333 M CB -0.703 31.864 32.600 -0.054 0.000 1.374 333 M HN 0.106 nan 8.290 nan 0.000 0.411 334 R N -0.302 120.205 120.500 0.011 0.000 2.081 334 R HA -0.174 4.178 4.340 0.021 0.000 0.235 334 R C 2.249 178.597 176.300 0.079 0.000 1.131 334 R CA 1.301 57.430 56.100 0.047 0.000 0.960 334 R CB -0.366 29.951 30.300 0.028 0.000 0.856 334 R HN 0.370 nan 8.270 nan 0.000 0.436 335 Q N 0.692 120.519 119.800 0.045 0.000 2.046 335 Q HA -0.048 4.305 4.340 0.021 0.000 0.200 335 Q C 2.095 178.112 176.000 0.028 0.000 0.975 335 Q CA 1.167 56.987 55.803 0.029 0.000 0.836 335 Q CB -0.127 28.620 28.738 0.016 0.000 0.896 335 Q HN 0.281 nan 8.270 nan 0.000 0.428 336 L N -0.489 120.757 121.223 0.038 0.000 2.131 336 L HA -0.181 4.172 4.340 0.021 0.000 0.210 336 L C 2.047 178.951 176.870 0.057 0.000 1.092 336 L CA 1.075 55.934 54.840 0.031 0.000 0.759 336 L CB -0.275 41.801 42.059 0.030 0.000 0.903 336 L HN 0.331 nan 8.230 nan 0.000 0.435 337 F N -0.315 119.576 119.950 -0.098 0.000 2.051 337 F HA -0.261 4.279 4.527 0.022 0.000 0.296 337 F C 2.320 178.017 175.800 -0.171 0.000 1.122 337 F CA 1.643 59.557 58.000 -0.142 0.000 1.201 337 F CB -0.062 38.850 39.000 -0.146 0.000 0.978 337 F HN -0.251 nan 8.300 nan 0.000 0.472 338 V N 1.030 120.837 119.914 -0.179 0.000 2.332 338 V HA -0.346 3.786 4.120 0.021 0.000 0.248 338 V C 2.026 177.994 176.094 -0.210 0.000 1.055 338 V CA 2.144 64.285 62.300 -0.265 0.000 1.038 338 V CB -0.813 30.946 31.823 -0.106 0.000 0.651 338 V HN 0.410 nan 8.190 nan 0.000 0.450 339 N N -0.007 118.618 118.700 -0.125 0.000 2.135 339 N HA -0.109 4.643 4.740 0.021 0.000 0.186 339 N C 1.928 177.368 175.510 -0.117 0.000 1.027 339 N CA 1.933 54.927 53.050 -0.094 0.000 0.849 339 N CB -0.567 37.890 38.487 -0.051 0.000 1.002 339 N HN 0.447 nan 8.380 nan 0.000 0.425 340 T N 1.918 116.396 114.554 -0.127 0.000 2.867 340 T HA 0.056 4.418 4.350 0.021 0.000 0.268 340 T C 2.135 176.716 174.700 -0.198 0.000 1.057 340 T CA 0.424 62.449 62.100 -0.124 0.000 1.136 340 T CB -0.072 68.746 68.868 -0.084 0.000 0.874 340 T HN 0.119 nan 8.240 nan 0.000 0.466 341 L N 0.493 121.513 121.223 -0.339 0.000 2.027 341 L HA -0.127 4.225 4.340 0.021 0.000 0.206 341 L C 2.908 179.637 176.870 -0.234 0.000 1.074 341 L CA 1.230 55.824 54.840 -0.410 0.000 0.745 341 L CB -0.465 41.134 42.059 -0.767 0.000 0.898 341 L HN 0.179 nan 8.230 nan 0.000 0.433 342 Q N 0.124 119.816 119.800 -0.179 0.000 2.077 342 Q HA -0.292 4.060 4.340 0.021 0.000 0.206 342 Q C 2.089 178.044 176.000 -0.074 0.000 0.989 342 Q CA 2.099 57.846 55.803 -0.093 0.000 0.853 342 Q CB -0.107 28.588 28.738 -0.072 0.000 0.907 342 Q HN 0.392 nan 8.270 nan 0.000 0.418 343 E N -0.820 119.331 120.200 -0.082 0.000 2.107 343 E HA -0.163 4.200 4.350 0.021 0.000 0.191 343 E C 1.249 177.812 176.600 -0.061 0.000 0.982 343 E CA 0.780 57.143 56.400 -0.061 0.000 0.809 343 E CB 0.183 29.848 29.700 -0.058 0.000 0.756 343 E HN 0.070 nan 8.360 nan 0.000 0.459 344 K N 0.008 120.357 120.400 -0.084 0.000 2.366 344 K HA 0.035 4.367 4.320 0.021 0.000 0.198 344 K C 0.495 177.057 176.600 -0.063 0.000 1.044 344 K CA 0.798 57.039 56.287 -0.076 0.000 0.973 344 K CB -0.047 32.392 32.500 -0.102 0.000 0.767 344 K HN 0.269 nan 8.250 nan 0.000 0.475 345 G N 1.084 109.847 108.800 -0.062 0.000 3.341 345 G HA2 0.035 4.007 3.960 0.021 0.000 0.374 345 G HA3 0.035 4.007 3.960 0.021 0.000 0.374 345 G C -0.152 174.735 174.900 -0.022 0.000 0.885 345 G CA 0.118 45.197 45.100 -0.035 0.000 0.740 345 G HN 0.539 nan 8.290 nan 0.000 0.390 346 A N 2.427 125.245 122.820 -0.004 0.000 3.281 346 A HA 0.800 5.132 4.320 0.021 0.000 0.302 346 A C -0.185 177.429 177.584 0.050 0.000 1.115 346 A CA -0.203 51.848 52.037 0.022 0.000 0.595 346 A CB 0.300 19.316 19.000 0.027 0.000 1.518 346 A HN 1.037 nan 8.150 nan 0.000 0.674 347 N N 0.557 119.303 118.700 0.076 0.000 2.699 347 N HA 0.418 5.171 4.740 0.021 0.000 0.232 347 N C -1.045 174.530 175.510 0.109 0.000 1.027 347 N CA -0.595 52.499 53.050 0.075 0.000 0.920 347 N CB 0.631 39.145 38.487 0.046 0.000 1.148 347 N HN 0.346 nan 8.380 nan 0.000 0.509 348 R N 1.392 121.975 120.500 0.138 0.000 2.442 348 R HA 0.155 4.507 4.340 0.021 0.000 0.291 348 R C -0.715 175.631 176.300 0.077 0.000 1.069 348 R CA 0.170 56.402 56.100 0.220 0.000 1.022 348 R CB 0.123 30.531 30.300 0.179 0.000 0.976 348 R HN 0.492 nan 8.270 nan 0.000 0.443 349 D N 2.145 122.521 120.400 -0.041 0.000 2.634 349 D HA 0.174 4.827 4.640 0.021 0.000 0.236 349 D C -0.921 175.285 176.300 -0.156 0.000 1.323 349 D CA -0.131 53.865 54.000 -0.007 0.000 0.884 349 D CB -0.029 40.801 40.800 0.049 0.000 1.496 349 D HN 0.406 nan 8.370 nan 0.000 0.525 350 F N 0.568 120.408 119.950 -0.183 0.000 2.653 350 F HA 0.167 4.707 4.527 0.021 0.000 0.304 350 F C 2.133 177.552 175.800 -0.635 0.000 1.092 350 F CA -0.150 57.470 58.000 -0.634 0.000 1.279 350 F CB 0.538 39.223 39.000 -0.524 0.000 1.044 350 F HN 0.180 nan 8.300 nan 0.000 0.564 351 S N 0.722 116.349 115.700 -0.121 0.000 2.420 351 S HA -0.266 4.217 4.470 0.021 0.000 0.237 351 S C 1.912 176.507 174.600 -0.009 0.000 1.023 351 S CA 1.691 59.870 58.200 -0.035 0.000 0.991 351 S CB -0.828 62.403 63.200 0.052 0.000 0.792 351 S HN 0.637 nan 8.310 nan 0.000 0.488 352 F N 1.347 121.339 119.950 0.070 0.000 2.250 352 F HA -0.021 4.518 4.527 0.021 0.000 0.301 352 F C 1.758 177.625 175.800 0.112 0.000 1.077 352 F CA 0.334 58.388 58.000 0.091 0.000 1.348 352 F CB -0.828 38.227 39.000 0.093 0.000 1.040 352 F HN 0.073 nan 8.300 nan 0.000 0.509 353 I N 1.473 121.870 120.570 -0.288 0.000 2.264 353 I HA -0.251 3.931 4.170 0.021 0.000 0.248 353 I C 2.458 178.599 176.117 0.040 0.000 1.111 353 I CA 1.157 62.418 61.300 -0.064 0.000 1.382 353 I CB -0.986 36.973 38.000 -0.069 0.000 1.060 353 I HN 0.246 nan 8.210 nan 0.000 0.418 354 I N 0.681 121.266 120.570 0.025 0.000 2.454 354 I HA -0.216 3.967 4.170 0.021 0.000 0.254 354 I C 2.031 178.191 176.117 0.072 0.000 1.156 354 I CA 1.247 62.575 61.300 0.046 0.000 1.433 354 I CB -0.975 37.045 38.000 0.033 0.000 1.082 354 I HN 0.252 nan 8.210 nan 0.000 0.432 355 K N 0.604 121.067 120.400 0.106 0.000 2.374 355 K HA 0.158 4.491 4.320 0.021 0.000 0.196 355 K C 0.423 177.106 176.600 0.138 0.000 1.023 355 K CA 0.052 56.412 56.287 0.122 0.000 1.103 355 K CB 0.515 33.103 32.500 0.147 0.000 0.848 355 K HN 0.452 nan 8.250 nan 0.000 0.528 356 Q N 0.486 120.371 119.800 0.142 0.000 2.248 356 Q HA 0.281 4.633 4.340 0.021 0.000 0.263 356 Q C -0.606 175.452 176.000 0.098 0.000 1.007 356 Q CA -0.763 55.124 55.803 0.141 0.000 0.877 356 Q CB 1.491 30.333 28.738 0.173 0.000 1.315 356 Q HN -0.025 nan 8.270 nan 0.000 0.454 357 N N 0.227 118.984 118.700 0.096 0.000 2.362 357 N HA 0.645 5.397 4.740 0.021 0.000 0.298 357 N C -0.164 175.358 175.510 0.020 0.000 1.048 357 N CA 0.231 53.330 53.050 0.082 0.000 0.858 357 N CB 1.864 40.430 38.487 0.132 0.000 1.218 357 N HN 0.858 nan 8.380 nan 0.000 0.488 358 G N 0.453 109.244 108.800 -0.015 0.000 2.526 358 G HA2 -0.203 3.769 3.960 0.021 0.000 0.250 358 G HA3 -0.203 3.769 3.960 0.021 0.000 0.250 358 G C 0.483 175.219 174.900 -0.274 0.000 1.289 358 G CA -0.338 44.659 45.100 -0.171 0.000 0.947 358 G HN 0.452 nan 8.290 nan 0.000 0.517 359 M N -0.475 118.792 119.600 -0.555 0.000 2.506 359 M HA 0.303 4.796 4.480 0.021 0.000 0.260 359 M C 0.199 175.990 176.300 -0.849 0.000 1.104 359 M CA 1.090 55.959 55.300 -0.718 0.000 1.112 359 M CB 0.060 32.049 32.600 -1.018 0.000 1.401 359 M HN 0.227 nan 8.290 nan 0.000 0.473 360 F N -0.509 119.255 119.950 -0.309 0.000 2.492 360 F HA 0.556 5.095 4.527 0.021 0.000 0.327 360 F C 0.165 175.804 175.800 -0.268 0.000 1.079 360 F CA -0.843 56.958 58.000 -0.332 0.000 0.967 360 F CB 1.742 40.461 39.000 -0.468 0.000 1.169 360 F HN -0.280 nan 8.300 nan 0.000 0.472 361 S N 0.773 116.451 115.700 -0.037 0.000 2.547 361 S HA 0.497 4.979 4.470 0.021 0.000 0.270 361 S C -1.421 173.170 174.600 -0.015 0.000 1.150 361 S CA -0.890 57.286 58.200 -0.040 0.000 0.850 361 S CB 1.119 64.379 63.200 0.100 0.000 1.118 361 S HN 0.405 nan 8.310 nan 0.000 0.461 362 F N 2.433 122.435 119.950 0.086 0.000 2.424 362 F HA 0.171 4.711 4.527 0.022 0.000 0.356 362 F C 1.916 177.883 175.800 0.279 0.000 1.110 362 F CA -0.438 57.629 58.000 0.112 0.000 1.161 362 F CB 1.243 40.267 39.000 0.040 0.000 1.115 362 F HN 0.789 nan 8.300 nan 0.000 0.507 363 S N 1.907 117.894 115.700 0.479 0.000 2.423 363 S HA 0.063 4.545 4.470 0.021 0.000 0.231 363 S C 1.608 176.528 174.600 0.534 0.000 1.014 363 S CA 0.618 59.134 58.200 0.527 0.000 0.965 363 S CB -0.054 63.404 63.200 0.429 0.000 0.785 363 S HN 1.168 nan 8.310 nan 0.000 0.495 364 G N 0.151 109.172 108.800 0.367 0.000 2.148 364 G HA2 -0.139 3.833 3.960 0.021 0.000 0.203 364 G HA3 -0.139 3.833 3.960 0.021 0.000 0.203 364 G C -0.329 174.684 174.900 0.188 0.000 0.993 364 G CA -0.064 45.179 45.100 0.238 0.000 0.661 364 G HN 0.409 nan 8.290 nan 0.000 0.518 365 L N 2.171 123.517 121.223 0.206 0.000 2.350 365 L HA 0.666 5.018 4.340 0.021 0.000 0.275 365 L C 1.478 178.407 176.870 0.099 0.000 1.099 365 L CA 0.135 55.074 54.840 0.164 0.000 0.808 365 L CB 1.209 43.377 42.059 0.183 0.000 1.149 365 L HN 0.417 nan 8.230 nan 0.000 0.442 366 T N -0.798 113.803 114.554 0.079 0.000 2.882 366 T HA 0.201 4.564 4.350 0.021 0.000 0.287 366 T C 1.154 175.882 174.700 0.048 0.000 1.014 366 T CA -0.533 61.596 62.100 0.048 0.000 1.049 366 T CB 0.719 69.612 68.868 0.042 0.000 1.001 366 T HN 0.593 nan 8.240 nan 0.000 0.525 367 K N 0.586 121.004 120.400 0.032 0.000 2.127 367 K HA -0.219 4.114 4.320 0.021 0.000 0.208 367 K C 1.882 178.503 176.600 0.035 0.000 1.047 367 K CA 1.994 58.300 56.287 0.032 0.000 0.927 367 K CB -0.176 32.337 32.500 0.021 0.000 0.716 367 K HN 0.722 nan 8.250 nan 0.000 0.450 368 E N 0.158 120.379 120.200 0.035 0.000 2.112 368 E HA -0.109 4.254 4.350 0.021 0.000 0.190 368 E C 2.039 178.669 176.600 0.050 0.000 0.979 368 E CA 1.058 57.480 56.400 0.036 0.000 0.814 368 E CB 0.021 29.741 29.700 0.033 0.000 0.762 368 E HN 0.368 nan 8.360 nan 0.000 0.460 369 Q N 0.092 119.929 119.800 0.063 0.000 2.084 369 Q HA -0.130 4.223 4.340 0.021 0.000 0.202 369 Q C 2.384 178.435 176.000 0.085 0.000 0.978 369 Q CA 1.802 57.655 55.803 0.083 0.000 0.844 369 Q CB -0.165 28.627 28.738 0.091 0.000 0.898 369 Q HN 0.398 nan 8.270 nan 0.000 0.426 370 V N -1.586 118.372 119.914 0.072 0.000 2.515 370 V HA -0.187 3.946 4.120 0.021 0.000 0.250 370 V C 1.974 178.088 176.094 0.032 0.000 1.058 370 V CA 1.298 63.635 62.300 0.062 0.000 1.064 370 V CB -0.601 31.259 31.823 0.061 0.000 0.675 370 V HN 0.306 nan 8.190 nan 0.000 0.461 371 L N 0.979 122.218 121.223 0.026 0.000 2.017 371 L HA -0.147 4.206 4.340 0.021 0.000 0.208 371 L C 3.181 180.055 176.870 0.006 0.000 1.073 371 L CA 2.462 57.303 54.840 0.002 0.000 0.745 371 L CB -0.281 41.784 42.059 0.009 0.000 0.894 371 L HN 0.477 nan 8.230 nan 0.000 0.432 372 R N -1.170 119.358 120.500 0.047 0.000 2.236 372 R HA -0.105 4.247 4.340 0.021 0.000 0.208 372 R C 2.034 178.428 176.300 0.156 0.000 1.036 372 R CA 0.518 56.655 56.100 0.063 0.000 1.001 372 R CB -0.492 29.857 30.300 0.082 0.000 0.896 372 R HN 0.189 nan 8.270 nan 0.000 0.464 373 L N 1.901 123.243 121.223 0.199 0.000 2.046 373 L HA -0.081 4.271 4.340 0.021 0.000 0.208 373 L C 2.774 179.761 176.870 0.194 0.000 1.077 373 L CA 1.795 56.817 54.840 0.304 0.000 0.747 373 L CB -0.640 41.507 42.059 0.148 0.000 0.896 373 L HN 0.232 nan 8.230 nan 0.000 0.432 374 R N -0.791 119.702 120.500 -0.013 0.000 2.064 374 R HA -0.125 4.228 4.340 0.021 0.000 0.228 374 R C 2.107 178.324 176.300 -0.137 0.000 1.144 374 R CA 1.425 57.383 56.100 -0.236 0.000 0.932 374 R CB -0.194 29.840 30.300 -0.444 0.000 0.833 374 R HN 0.260 nan 8.270 nan 0.000 0.429 375 E N 0.538 120.679 120.200 -0.098 0.000 2.051 375 E HA -0.228 4.135 4.350 0.021 0.000 0.192 375 E C 1.807 178.336 176.600 -0.117 0.000 0.991 375 E CA 1.473 57.823 56.400 -0.083 0.000 0.799 375 E CB -0.170 29.489 29.700 -0.068 0.000 0.748 375 E HN 0.559 nan 8.360 nan 0.000 0.449 376 E N -1.229 118.850 120.200 -0.202 0.000 2.250 376 E HA -0.011 4.352 4.350 0.021 0.000 0.192 376 E C 0.934 177.131 176.600 -0.672 0.000 0.986 376 E CA 0.254 56.357 56.400 -0.495 0.000 0.849 376 E CB 0.236 29.503 29.700 -0.722 0.000 0.797 376 E HN 0.159 nan 8.360 nan 0.000 0.482 377 F N -1.701 118.263 119.950 0.023 0.000 2.784 377 F HA 0.334 4.874 4.527 0.021 0.000 0.323 377 F C 1.292 177.144 175.800 0.086 0.000 1.085 377 F CA 0.224 58.252 58.000 0.047 0.000 1.196 377 F CB 1.502 40.529 39.000 0.045 0.000 1.053 377 F HN 0.058 nan 8.300 nan 0.000 0.578 378 G N 1.406 110.350 108.800 0.240 0.000 2.143 378 G HA2 -0.253 3.720 3.960 0.021 0.000 0.248 378 G HA3 -0.253 3.720 3.960 0.021 0.000 0.248 378 G C -0.157 175.031 174.900 0.479 0.000 0.991 378 G CA 0.158 45.470 45.100 0.352 0.000 0.689 378 G HN 0.157 nan 8.290 nan 0.000 0.522 379 V N 0.736 120.852 119.914 0.335 0.000 2.383 379 V HA 0.506 4.638 4.120 0.021 0.000 0.275 379 V C 0.036 176.278 176.094 0.248 0.000 1.036 379 V CA -0.634 61.846 62.300 0.301 0.000 0.889 379 V CB 0.820 32.746 31.823 0.172 0.000 0.985 379 V HN 0.260 nan 8.190 nan 0.000 0.459 380 Y N 3.362 123.732 120.300 0.117 0.000 2.331 380 Y HA 0.715 5.278 4.550 0.022 0.000 0.338 380 Y C 0.438 176.350 175.900 0.019 0.000 0.992 380 Y CA -0.364 57.786 58.100 0.084 0.000 1.121 380 Y CB 1.821 40.332 38.460 0.084 0.000 1.184 380 Y HN 0.741 nan 8.280 nan 0.000 0.469 381 A N 2.038 124.933 122.820 0.125 0.000 2.566 381 A HA 0.761 5.094 4.320 0.021 0.000 0.292 381 A C -0.946 176.697 177.584 0.099 0.000 1.112 381 A CA -0.822 51.272 52.037 0.095 0.000 0.707 381 A CB 0.814 19.863 19.000 0.082 0.000 1.302 381 A HN 0.645 nan 8.150 nan 0.000 0.409 382 V N -0.889 119.088 119.914 0.106 0.000 2.834 382 V HA 0.609 4.741 4.120 0.021 0.000 0.301 382 V C 1.368 177.525 176.094 0.105 0.000 1.066 382 V CA 0.285 62.654 62.300 0.115 0.000 1.052 382 V CB 0.636 32.542 31.823 0.139 0.000 1.021 382 V HN 1.895 nan 8.190 nan 0.000 0.480 383 A N 2.693 125.567 122.820 0.090 0.000 2.084 383 A HA -0.126 4.206 4.320 0.021 0.000 0.221 383 A C 2.123 179.744 177.584 0.062 0.000 1.161 383 A CA 2.277 54.355 52.037 0.068 0.000 0.653 383 A CB -1.025 18.009 19.000 0.056 0.000 0.802 383 A HN 1.555 nan 8.150 nan 0.000 0.457 384 S N -2.104 113.647 115.700 0.085 0.000 2.603 384 S HA 0.371 4.853 4.470 0.021 0.000 0.220 384 S C 1.417 176.045 174.600 0.047 0.000 0.967 384 S CA 0.895 59.116 58.200 0.035 0.000 0.920 384 S CB -0.314 62.953 63.200 0.112 0.000 0.773 384 S HN 1.883 nan 8.310 nan 0.000 0.529 385 G N 1.516 110.396 108.800 0.133 0.000 2.143 385 G HA2 -0.303 3.670 3.960 0.021 0.000 0.249 385 G HA3 -0.303 3.670 3.960 0.021 0.000 0.249 385 G C 0.085 175.168 174.900 0.304 0.000 0.981 385 G CA 0.060 45.273 45.100 0.188 0.000 0.665 385 G HN 0.648 nan 8.290 nan 0.000 0.528 386 R N -0.049 120.652 120.500 0.336 0.000 2.491 386 R HA 0.529 4.881 4.340 0.021 0.000 0.283 386 R C -0.594 175.772 176.300 0.110 0.000 1.072 386 R CA -0.117 56.125 56.100 0.236 0.000 1.048 386 R CB 0.863 31.197 30.300 0.058 0.000 0.983 386 R HN 0.113 nan 8.270 nan 0.000 0.450 387 V N 4.556 124.513 119.914 0.072 0.000 2.656 387 V HA 0.189 4.322 4.120 0.021 0.000 0.307 387 V C -0.740 175.336 176.094 -0.029 0.000 1.051 387 V CA -0.951 61.348 62.300 -0.002 0.000 0.893 387 V CB 2.037 33.832 31.823 -0.047 0.000 0.999 387 V HN 0.763 nan 8.190 nan 0.000 0.426 388 N N 4.262 122.907 118.700 -0.093 0.000 2.457 388 N HA 0.215 4.967 4.740 0.021 0.000 0.250 388 N C 0.650 175.975 175.510 -0.308 0.000 0.982 388 N CA -0.107 52.775 53.050 -0.280 0.000 0.941 388 N CB 1.904 40.240 38.487 -0.252 0.000 1.120 388 N HN 0.357 nan 8.380 nan 0.000 0.505 389 V N 3.423 123.130 119.914 -0.346 0.000 2.594 389 V HA -0.196 3.937 4.120 0.021 0.000 0.253 389 V C 2.118 178.060 176.094 -0.253 0.000 1.069 389 V CA 2.165 64.283 62.300 -0.304 0.000 1.082 389 V CB -0.802 30.869 31.823 -0.252 0.000 0.680 389 V HN 0.800 nan 8.190 nan 0.000 0.469 390 A N 0.194 122.857 122.820 -0.262 0.000 2.216 390 A HA 0.072 4.405 4.320 0.021 0.000 0.214 390 A C 2.172 179.595 177.584 -0.268 0.000 1.160 390 A CA 1.204 53.083 52.037 -0.264 0.000 0.725 390 A CB -0.617 18.209 19.000 -0.291 0.000 0.784 390 A HN 0.543 nan 8.150 nan 0.000 0.472 391 G N -1.080 107.579 108.800 -0.235 0.000 2.813 391 G HA2 0.262 4.234 3.960 0.021 0.000 0.209 391 G HA3 0.262 4.234 3.960 0.021 0.000 0.209 391 G C 0.577 175.377 174.900 -0.166 0.000 1.150 391 G CA -0.178 44.803 45.100 -0.198 0.000 0.785 391 G HN 0.475 nan 8.290 nan 0.000 0.535 392 M N 1.817 121.311 119.600 -0.176 0.000 2.233 392 M HA 0.403 4.896 4.480 0.021 0.000 0.355 392 M C 0.089 176.326 176.300 -0.104 0.000 1.191 392 M CA -0.274 54.944 55.300 -0.137 0.000 1.101 392 M CB 1.887 34.384 32.600 -0.172 0.000 1.592 392 M HN 0.071 nan 8.290 nan 0.000 0.461 393 T N -1.371 113.143 114.554 -0.067 0.000 2.916 393 T HA 0.527 4.889 4.350 0.021 0.000 0.292 393 T C -2.216 172.468 174.700 -0.028 0.000 1.064 393 T CA -1.831 60.239 62.100 -0.051 0.000 1.011 393 T CB 1.679 70.521 68.868 -0.044 0.000 1.152 393 T HN 0.395 nan 8.240 nan 0.000 0.510 394 P HA -0.104 nan 4.420 nan 0.000 0.217 394 P C 0.670 177.966 177.300 -0.005 0.000 1.148 394 P CA 1.183 64.278 63.100 -0.008 0.000 0.828 394 P CB 0.106 31.802 31.700 -0.006 0.000 0.783 395 D N 0.075 120.471 120.400 -0.006 0.000 2.123 395 D HA -0.106 4.547 4.640 0.021 0.000 0.200 395 D C 1.560 177.861 176.300 0.003 0.000 0.976 395 D CA 1.231 55.230 54.000 -0.001 0.000 0.831 395 D CB -0.636 40.164 40.800 0.000 0.000 0.974 395 D HN 0.344 nan 8.370 nan 0.000 0.469 396 N N 0.164 118.865 118.700 0.001 0.000 2.412 396 N HA -0.053 4.700 4.740 0.021 0.000 0.184 396 N C 1.523 177.038 175.510 0.009 0.000 1.101 396 N CA 0.159 53.214 53.050 0.009 0.000 0.881 396 N CB -0.307 38.186 38.487 0.011 0.000 0.969 396 N HN -0.022 nan 8.380 nan 0.000 0.459 397 M N 1.111 120.715 119.600 0.007 0.000 2.082 397 M HA -0.000 4.493 4.480 0.021 0.000 0.258 397 M C 1.920 178.229 176.300 0.014 0.000 1.069 397 M CA 1.672 56.985 55.300 0.022 0.000 1.102 397 M CB -0.727 31.886 32.600 0.021 0.000 1.336 397 M HN 0.311 nan 8.290 nan 0.000 0.404 398 A N 0.324 123.144 122.820 -0.001 0.000 1.873 398 A HA -0.024 4.308 4.320 0.021 0.000 0.215 398 A C -0.301 177.272 177.584 -0.018 0.000 1.186 398 A CA 1.416 53.444 52.037 -0.015 0.000 0.616 398 A CB -2.258 16.734 19.000 -0.013 0.000 0.823 398 A HN 0.498 nan 8.150 nan 0.000 0.442 399 P HA -0.173 nan 4.420 nan 0.000 0.218 399 P C 1.778 179.065 177.300 -0.022 0.000 1.148 399 P CA 0.840 63.941 63.100 0.001 0.000 0.822 399 P CB -0.150 31.569 31.700 0.032 0.000 0.784 400 L N -0.325 120.894 121.223 -0.006 0.000 1.976 400 L HA -0.167 4.185 4.340 0.021 0.000 0.209 400 L C 2.508 179.354 176.870 -0.040 0.000 1.071 400 L CA 2.016 56.855 54.840 -0.001 0.000 0.746 400 L CB -0.855 41.227 42.059 0.039 0.000 0.890 400 L HN 0.036 nan 8.230 nan 0.000 0.432 401 C N -0.072 119.205 119.300 -0.038 0.000 2.425 401 C HA -0.160 4.312 4.460 0.021 0.000 0.277 401 C C 2.488 177.381 174.990 -0.161 0.000 1.280 401 C CA 0.666 59.611 59.018 -0.122 0.000 1.744 401 C CB -0.875 26.776 27.740 -0.147 0.000 1.989 401 C HN 0.551 nan 8.230 nan 0.000 0.491 402 E N 0.847 120.965 120.200 -0.136 0.000 2.058 402 E HA -0.207 4.155 4.350 0.021 0.000 0.194 402 E C 2.356 178.784 176.600 -0.287 0.000 0.997 402 E CA 1.521 57.830 56.400 -0.151 0.000 0.801 402 E CB -0.230 29.415 29.700 -0.091 0.000 0.746 402 E HN 0.659 nan 8.360 nan 0.000 0.450 403 A N 0.865 123.434 122.820 -0.419 0.000 1.883 403 A HA -0.201 4.131 4.320 0.021 0.000 0.217 403 A C 2.172 179.384 177.584 -0.620 0.000 1.186 403 A CA 1.288 52.773 52.037 -0.921 0.000 0.624 403 A CB -0.642 17.919 19.000 -0.731 0.000 0.822 403 A HN 0.199 nan 8.150 nan 0.000 0.444 404 I N -0.454 119.934 120.570 -0.305 0.000 2.179 404 I HA -0.217 3.966 4.170 0.021 0.000 0.242 404 I C 2.367 178.400 176.117 -0.140 0.000 1.088 404 I CA 1.184 62.383 61.300 -0.167 0.000 1.357 404 I CB -0.385 37.538 38.000 -0.129 0.000 1.051 404 I HN 0.158 nan 8.210 nan 0.000 0.409 405 V N 1.220 121.038 119.914 -0.161 0.000 2.332 405 V HA -0.225 3.908 4.120 0.021 0.000 0.248 405 V C 1.685 177.742 176.094 -0.062 0.000 1.055 405 V CA 1.427 63.669 62.300 -0.096 0.000 1.038 405 V CB -1.066 30.696 31.823 -0.101 0.000 0.651 405 V HN 0.452 nan 8.190 nan 0.000 0.450 409 L N 0.000 121.260 121.223 0.062 0.000 2.949 409 L HA 0.000 4.353 4.340 0.021 0.000 0.249 409 L CA 0.000 54.887 54.840 0.078 0.000 0.813 409 L CB 0.000 42.111 42.059 0.087 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502