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 3ojk_1_D DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.587 176.600 -0.022 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 5 I N 4.780 125.342 120.570 -0.013 0.000 2.301 5 I HA 0.335 4.502 4.170 -0.004 0.000 0.292 5 I C -2.022 174.090 176.117 -0.008 0.000 1.046 5 I CA -2.074 59.212 61.300 -0.023 0.000 1.282 5 I CB 0.465 38.450 38.000 -0.024 0.000 1.409 5 I HN 0.013 nan 8.210 nan 0.000 0.484 6 P HA 0.071 nan 4.420 nan 0.000 0.274 6 P C -0.759 176.507 177.300 -0.056 0.000 1.237 6 P CA -0.630 62.445 63.100 -0.041 0.000 0.793 6 P CB 0.887 32.552 31.700 -0.058 0.000 0.977 7 K N 2.523 122.897 120.400 -0.044 0.000 2.285 7 K HA 0.283 4.600 4.320 -0.004 0.000 0.286 7 K C -2.170 174.361 176.600 -0.116 0.000 1.072 7 K CA -1.657 54.601 56.287 -0.049 0.000 0.913 7 K CB -0.173 32.326 32.500 -0.002 0.000 1.067 7 K HN 0.278 nan 8.250 nan 0.000 0.479 8 P HA -0.049 nan 4.420 nan 0.000 0.269 8 P C 0.704 177.933 177.300 -0.118 0.000 1.215 8 P CA -0.442 62.493 63.100 -0.276 0.000 0.780 8 P CB 0.764 32.088 31.700 -0.627 0.000 0.898 9 V N 0.802 120.664 119.914 -0.087 0.000 2.427 9 V HA -0.141 3.976 4.120 -0.004 0.000 0.248 9 V C 1.235 177.322 176.094 -0.011 0.000 1.051 9 V CA 1.719 63.996 62.300 -0.038 0.000 1.048 9 V CB -1.242 30.561 31.823 -0.034 0.000 0.666 9 V HN 0.676 nan 8.190 nan 0.000 0.456 10 A N 2.288 125.097 122.820 -0.019 0.000 2.498 10 A HA 0.325 4.643 4.320 -0.004 0.000 0.239 10 A C -1.924 175.741 177.584 0.136 0.000 1.068 10 A CA -0.717 51.345 52.037 0.041 0.000 0.766 10 A CB -0.522 18.501 19.000 0.039 0.000 1.003 10 A HN 0.330 nan 8.150 nan 0.000 0.497 11 P HA 0.308 nan 4.420 nan 0.000 0.271 11 P C -0.138 177.183 177.300 0.035 0.000 1.216 11 P CA 0.070 63.210 63.100 0.067 0.000 0.776 11 P CB 0.813 32.516 31.700 0.005 0.000 0.881 12 A N 5.489 128.233 122.820 -0.126 0.000 2.445 12 A HA 0.394 4.711 4.320 -0.004 0.000 0.242 12 A C -1.882 175.481 177.584 -0.368 0.000 1.075 12 A CA -1.190 50.519 52.037 -0.547 0.000 0.777 12 A CB -1.197 17.481 19.000 -0.538 0.000 1.013 12 A HN 0.454 nan 8.150 nan 0.000 0.493 13 P HA 0.038 nan 4.420 nan 0.000 0.269 13 P C -0.764 176.389 177.300 -0.244 0.000 1.209 13 P CA -0.131 62.797 63.100 -0.286 0.000 0.776 13 P CB 0.514 32.006 31.700 -0.347 0.000 0.876 14 D N 2.838 123.141 120.400 -0.161 0.000 2.359 14 D HA 0.158 4.796 4.640 -0.004 0.000 0.250 14 D C -0.148 176.080 176.300 -0.119 0.000 1.264 14 D CA -0.103 53.811 54.000 -0.143 0.000 0.911 14 D CB -0.524 40.217 40.800 -0.098 0.000 1.056 14 D HN 0.204 nan 8.370 nan 0.000 0.499 15 I N 4.895 125.358 120.570 -0.178 0.000 2.342 15 I HA 0.065 4.232 4.170 -0.004 0.000 0.291 15 I C 1.611 177.640 176.117 -0.147 0.000 1.010 15 I CA -0.620 60.595 61.300 -0.141 0.000 1.308 15 I CB 1.657 39.500 38.000 -0.262 0.000 1.400 15 I HN 0.297 nan 8.210 nan 0.000 0.488 16 L N 5.985 127.172 121.223 -0.059 0.000 2.102 16 L HA 0.137 4.475 4.340 -0.004 0.000 0.202 16 L C 0.689 177.538 176.870 -0.034 0.000 1.076 16 L CA 0.829 55.645 54.840 -0.039 0.000 0.761 16 L CB -0.142 41.913 42.059 -0.005 0.000 0.921 16 L HN 0.705 nan 8.230 nan 0.000 0.444 17 R N -1.592 118.912 120.500 0.007 0.000 2.828 17 R HA 0.253 4.590 4.340 -0.004 0.000 0.280 17 R C -0.865 175.491 176.300 0.095 0.000 1.020 17 R CA -0.850 55.270 56.100 0.033 0.000 0.855 17 R CB 0.122 30.411 30.300 -0.018 0.000 1.278 17 R HN 0.043 nan 8.270 nan 0.000 0.495 18 C N 0.124 119.415 119.300 -0.016 0.000 2.657 18 C HA 0.743 5.201 4.460 -0.004 0.000 0.420 18 C C 1.271 176.091 174.990 -0.283 0.000 1.323 18 C CA 0.368 59.157 59.018 -0.382 0.000 1.894 18 C CB 0.244 27.409 27.740 -0.959 0.000 2.681 18 C HN 0.944 nan 8.230 nan 0.000 0.613 19 A N 2.470 125.171 122.820 -0.198 0.000 1.917 19 A HA 0.588 4.905 4.320 -0.004 0.000 0.200 19 A C 0.240 177.916 177.584 0.153 0.000 1.671 19 A CA 0.606 52.654 52.037 0.018 0.000 1.034 19 A CB 0.068 19.215 19.000 0.245 0.000 1.057 19 A HN 1.641 nan 8.150 nan 0.000 0.507 20 Y N -3.080 117.265 120.300 0.075 0.000 2.656 20 Y HA 0.749 5.296 4.550 -0.004 0.000 0.334 20 Y C -0.780 175.170 175.900 0.083 0.000 1.179 20 Y CA -1.222 56.941 58.100 0.105 0.000 1.050 20 Y CB 0.626 39.194 38.460 0.181 0.000 1.308 20 Y HN 0.388 nan 8.280 nan 0.000 0.456 21 A N 1.604 124.514 122.820 0.151 0.000 2.350 21 A HA 0.611 4.928 4.320 -0.004 0.000 0.324 21 A C -1.215 176.412 177.584 0.071 0.000 1.118 21 A CA -0.798 51.172 52.037 -0.112 0.000 0.783 21 A CB 1.513 20.412 19.000 -0.168 0.000 1.236 21 A HN 0.789 nan 8.150 nan 0.000 0.457 22 E N 2.333 122.505 120.200 -0.047 0.000 2.109 22 E HA 0.530 4.877 4.350 -0.004 0.000 0.278 22 E C -1.456 175.051 176.600 -0.154 0.000 0.954 22 E CA -0.299 56.068 56.400 -0.055 0.000 0.779 22 E CB 0.634 30.331 29.700 -0.005 0.000 1.093 22 E HN 0.621 nan 8.360 nan 0.000 0.401 23 L N 4.565 125.680 121.223 -0.181 0.000 2.307 23 L HA 0.415 4.753 4.340 -0.004 0.000 0.284 23 L C -0.369 176.436 176.870 -0.109 0.000 1.023 23 L CA -1.164 53.541 54.840 -0.226 0.000 0.810 23 L CB 1.770 43.633 42.059 -0.327 0.000 1.231 23 L HN 0.338 nan 8.230 nan 0.000 0.423 24 V N 4.001 123.891 119.914 -0.039 0.000 2.530 24 V HA 0.314 4.432 4.120 -0.004 0.000 0.282 24 V C 0.215 176.387 176.094 0.131 0.000 1.048 24 V CA -0.451 61.863 62.300 0.024 0.000 0.997 24 V CB 1.503 33.337 31.823 0.017 0.000 0.987 24 V HN 0.558 nan 8.190 nan 0.000 0.477 25 V N 1.713 121.672 119.914 0.074 0.000 2.914 25 V HA 0.638 4.755 4.120 -0.004 0.000 0.314 25 V C 0.664 176.774 176.094 0.028 0.000 1.084 25 V CA 0.164 62.511 62.300 0.079 0.000 0.963 25 V CB 1.677 33.557 31.823 0.095 0.000 1.025 25 V HN 0.841 nan 8.190 nan 0.000 0.432 26 T N -2.117 112.440 114.554 0.005 0.000 3.031 26 T HA 0.131 4.479 4.350 -0.004 0.000 0.254 26 T C 0.444 175.142 174.700 -0.003 0.000 1.060 26 T CA 1.183 63.279 62.100 -0.008 0.000 1.135 26 T CB -0.046 68.806 68.868 -0.027 0.000 0.896 26 T HN 0.822 nan 8.240 nan 0.000 0.472 27 D N 0.365 120.766 120.400 0.002 0.000 2.440 27 D HA 0.262 4.899 4.640 -0.004 0.000 0.252 27 D C 0.583 176.897 176.300 0.023 0.000 1.180 27 D CA -0.572 53.432 54.000 0.007 0.000 0.894 27 D CB 1.705 42.503 40.800 -0.002 0.000 1.111 27 D HN 0.025 nan 8.370 nan 0.000 0.544 28 L N 4.340 125.577 121.223 0.023 0.000 2.083 28 L HA -0.024 4.313 4.340 -0.004 0.000 0.209 28 L C 2.209 179.105 176.870 0.044 0.000 1.083 28 L CA 2.150 57.010 54.840 0.033 0.000 0.752 28 L CB -0.335 41.736 42.059 0.020 0.000 0.899 28 L HN 0.538 nan 8.230 nan 0.000 0.433 29 A N -0.948 121.891 122.820 0.032 0.000 1.898 29 A HA -0.212 4.105 4.320 -0.004 0.000 0.216 29 A C 2.328 179.939 177.584 0.045 0.000 1.181 29 A CA 1.752 53.808 52.037 0.033 0.000 0.620 29 A CB -0.426 18.585 19.000 0.019 0.000 0.819 29 A HN 0.435 nan 8.150 nan 0.000 0.442 30 K N -0.053 120.371 120.400 0.039 0.000 2.097 30 K HA -0.068 4.249 4.320 -0.004 0.000 0.206 30 K C 2.324 178.974 176.600 0.082 0.000 1.049 30 K CA 1.464 57.776 56.287 0.042 0.000 0.933 30 K CB -0.177 32.330 32.500 0.012 0.000 0.717 30 K HN 0.428 nan 8.250 nan 0.000 0.442 31 S N 0.808 116.573 115.700 0.110 0.000 2.368 31 S HA -0.129 4.339 4.470 -0.004 0.000 0.224 31 S C 1.882 176.668 174.600 0.311 0.000 1.029 31 S CA 0.950 59.287 58.200 0.228 0.000 0.988 31 S CB -0.138 63.204 63.200 0.236 0.000 0.838 31 S HN 0.297 nan 8.310 nan 0.000 0.462 32 R N 1.866 122.477 120.500 0.184 0.000 2.081 32 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 32 R C 2.289 178.662 176.300 0.121 0.000 1.131 32 R CA 1.412 57.602 56.100 0.150 0.000 0.960 32 R CB -0.454 29.892 30.300 0.076 0.000 0.856 32 R HN 0.441 nan 8.270 nan 0.000 0.436 33 N N -0.134 118.623 118.700 0.094 0.000 2.094 33 N HA -0.238 4.499 4.740 -0.004 0.000 0.191 33 N C 1.754 177.295 175.510 0.052 0.000 1.023 33 N CA 1.584 54.668 53.050 0.057 0.000 0.857 33 N CB -0.176 38.342 38.487 0.051 0.000 1.013 33 N HN 0.194 nan 8.380 nan 0.000 0.426 34 F N 0.721 120.622 119.950 -0.082 0.000 2.084 34 F HA -0.132 4.393 4.527 -0.005 0.000 0.296 34 F C 1.806 177.451 175.800 -0.258 0.000 1.111 34 F CA 1.424 59.295 58.000 -0.215 0.000 1.224 34 F CB -0.625 38.164 39.000 -0.351 0.000 0.991 34 F HN 0.032 nan 8.300 nan 0.000 0.471 35 Y N -0.845 119.481 120.300 0.044 0.000 2.337 35 Y HA -0.069 4.478 4.550 -0.004 0.000 0.293 35 Y C 2.267 178.055 175.900 -0.187 0.000 1.123 35 Y CA 1.322 59.361 58.100 -0.102 0.000 1.201 35 Y CB -0.675 37.795 38.460 0.018 0.000 1.011 35 Y HN -0.089 nan 8.280 nan 0.000 0.545 36 V N -0.628 119.295 119.914 0.016 0.000 2.403 36 V HA -0.135 3.982 4.120 -0.004 0.000 0.239 36 V C 1.611 177.634 176.094 -0.119 0.000 1.041 36 V CA 1.672 63.932 62.300 -0.066 0.000 1.051 36 V CB -0.367 31.440 31.823 -0.026 0.000 0.704 36 V HN 0.227 nan 8.190 nan 0.000 0.472 37 D N 0.271 120.615 120.400 -0.092 0.000 2.137 37 D HA -0.071 4.567 4.640 -0.004 0.000 0.202 37 D C 2.129 178.341 176.300 -0.148 0.000 0.970 37 D CA 1.164 55.105 54.000 -0.098 0.000 0.837 37 D CB -0.046 40.721 40.800 -0.056 0.000 0.981 37 D HN 0.291 nan 8.370 nan 0.000 0.475 38 V N 0.937 120.723 119.914 -0.213 0.000 2.302 38 V HA -0.085 4.032 4.120 -0.004 0.000 0.243 38 V C 2.463 178.352 176.094 -0.342 0.000 1.036 38 V CA 0.986 63.115 62.300 -0.286 0.000 1.020 38 V CB -0.249 31.342 31.823 -0.387 0.000 0.657 38 V HN 0.130 nan 8.190 nan 0.000 0.453 39 L N 0.087 121.049 121.223 -0.435 0.000 2.477 39 L HA 0.316 4.653 4.340 -0.004 0.000 0.220 39 L C 1.736 178.418 176.870 -0.313 0.000 1.106 39 L CA 0.910 55.509 54.840 -0.401 0.000 0.851 39 L CB -0.328 41.437 42.059 -0.490 0.000 0.994 39 L HN 0.602 nan 8.230 nan 0.000 0.462 40 G N 0.936 109.566 108.800 -0.284 0.000 2.147 40 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.244 40 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.244 40 G C 0.224 174.862 174.900 -0.437 0.000 1.005 40 G CA -0.146 44.767 45.100 -0.311 0.000 0.713 40 G HN 0.197 nan 8.290 nan 0.000 0.515 41 L N 0.832 121.852 121.223 -0.340 0.000 2.473 41 L HA 0.348 4.685 4.340 -0.004 0.000 0.268 41 L C 0.992 177.632 176.870 -0.383 0.000 1.215 41 L CA -0.634 54.015 54.840 -0.318 0.000 0.823 41 L CB 0.392 42.335 42.059 -0.194 0.000 1.099 41 L HN 0.200 nan 8.230 nan 0.000 0.483 42 H N 1.115 120.188 119.070 0.004 0.000 2.489 42 H HA 0.248 4.801 4.556 -0.004 0.000 0.322 42 H C -0.632 174.704 175.328 0.013 0.000 1.091 42 H CA -0.655 55.407 56.048 0.022 0.000 1.291 42 H CB 1.713 31.504 29.762 0.049 0.000 1.436 42 H HN 0.188 nan 8.280 nan 0.000 0.480 43 V N 3.183 123.156 119.914 0.099 0.000 2.455 43 V HA -0.026 4.091 4.120 -0.004 0.000 0.273 43 V C 1.026 177.155 176.094 0.058 0.000 1.045 43 V CA 0.156 62.495 62.300 0.064 0.000 0.976 43 V CB 1.219 33.065 31.823 0.037 0.000 0.993 43 V HN 0.836 nan 8.190 nan 0.000 0.475 44 S N 3.334 119.054 115.700 0.033 0.000 2.470 44 S HA 0.168 4.635 4.470 -0.004 0.000 0.222 44 S C -0.127 174.520 174.600 0.079 0.000 1.024 44 S CA 0.502 58.667 58.200 -0.058 0.000 0.931 44 S CB 0.076 63.044 63.200 -0.386 0.000 0.791 44 S HN 0.740 nan 8.310 nan 0.000 0.513 45 Y N 0.992 121.298 120.300 0.010 0.000 2.521 45 Y HA 0.405 4.952 4.550 -0.004 0.000 0.326 45 Y C -1.820 174.171 175.900 0.152 0.000 1.176 45 Y CA -0.977 57.147 58.100 0.040 0.000 1.079 45 Y CB 0.886 39.295 38.460 -0.085 0.000 1.341 45 Y HN 0.177 nan 8.280 nan 0.000 0.456 46 E N 3.253 123.230 120.200 -0.372 0.000 2.392 46 E HA 0.613 4.961 4.350 -0.004 0.000 0.279 46 E C -2.090 174.339 176.600 -0.286 0.000 0.964 46 E CA -0.903 55.425 56.400 -0.122 0.000 0.777 46 E CB 3.111 32.785 29.700 -0.044 0.000 1.249 46 E HN 0.488 nan 8.360 nan 0.000 0.449 47 D N -0.150 120.231 120.400 -0.033 0.000 2.921 47 D HA 0.037 4.675 4.640 -0.004 0.000 0.329 47 D C 0.489 176.804 176.300 0.025 0.000 1.293 47 D CA -0.341 53.651 54.000 -0.013 0.000 0.964 47 D CB -0.080 40.764 40.800 0.074 0.000 1.435 47 D HN 0.593 nan 8.370 nan 0.000 0.548 48 E N -0.639 119.578 120.200 0.029 0.000 2.409 48 E HA -0.098 4.249 4.350 -0.004 0.000 0.198 48 E C 0.359 176.978 176.600 0.032 0.000 1.024 48 E CA 0.781 57.195 56.400 0.024 0.000 0.861 48 E CB -0.309 29.403 29.700 0.020 0.000 0.788 48 E HN 0.255 nan 8.360 nan 0.000 0.521 49 N N -0.104 118.628 118.700 0.053 0.000 2.397 49 N HA 0.102 4.839 4.740 -0.004 0.000 0.190 49 N C -0.122 175.408 175.510 0.033 0.000 1.099 49 N CA 0.367 53.444 53.050 0.046 0.000 0.876 49 N CB 0.820 39.343 38.487 0.060 0.000 1.143 49 N HN 0.181 nan 8.380 nan 0.000 0.468 50 Q N -0.078 119.758 119.800 0.060 0.000 2.482 50 Q HA 0.545 4.882 4.340 -0.004 0.000 0.286 50 Q C -1.335 174.686 176.000 0.035 0.000 1.007 50 Q CA -0.479 55.322 55.803 -0.005 0.000 0.801 50 Q CB 2.949 31.663 28.738 -0.040 0.000 1.455 50 Q HN -0.017 nan 8.270 nan 0.000 0.398 51 I N 1.390 121.906 120.570 -0.090 0.000 2.499 51 I HA 0.388 4.555 4.170 -0.004 0.000 0.288 51 I C -1.434 174.592 176.117 -0.151 0.000 1.048 51 I CA -0.696 60.594 61.300 -0.016 0.000 1.062 51 I CB 1.352 39.343 38.000 -0.016 0.000 1.238 51 I HN 0.516 nan 8.210 nan 0.000 0.426 52 Y N 6.441 126.726 120.300 -0.024 0.000 2.331 52 Y HA 0.660 5.207 4.550 -0.004 0.000 0.338 52 Y C -0.335 175.533 175.900 -0.054 0.000 0.976 52 Y CA -0.639 57.409 58.100 -0.087 0.000 1.137 52 Y CB 1.446 39.890 38.460 -0.026 0.000 1.172 52 Y HN 0.277 nan 8.280 nan 0.000 0.478 53 L N 4.981 126.242 121.223 0.063 0.000 2.381 53 L HA 0.724 5.061 4.340 -0.004 0.000 0.268 53 L C -0.618 176.321 176.870 0.115 0.000 0.997 53 L CA -1.070 53.803 54.840 0.057 0.000 0.818 53 L CB 2.564 44.611 42.059 -0.019 0.000 1.310 53 L HN 0.654 nan 8.230 nan 0.000 0.416 54 R N 0.262 120.834 120.500 0.119 0.000 2.808 54 R HA 0.736 5.074 4.340 -0.004 0.000 0.272 54 R C -0.765 175.655 176.300 0.200 0.000 0.995 54 R CA -0.704 55.487 56.100 0.151 0.000 0.917 54 R CB 1.849 32.198 30.300 0.083 0.000 1.217 54 R HN 0.616 nan 8.270 nan 0.000 0.471 55 S N 0.585 116.420 115.700 0.226 0.000 2.655 55 S HA 0.154 4.621 4.470 -0.004 0.000 0.265 55 S C 0.641 175.416 174.600 0.292 0.000 1.240 55 S CA -0.749 57.612 58.200 0.267 0.000 0.986 55 S CB 0.440 63.819 63.200 0.298 0.000 0.985 55 S HN 0.599 nan 8.310 nan 0.000 0.562 56 F N 1.210 121.248 119.950 0.147 0.000 2.171 56 F HA 0.008 4.532 4.527 -0.004 0.000 0.300 56 F C 2.098 177.934 175.800 0.060 0.000 1.090 56 F CA 1.703 59.745 58.000 0.070 0.000 1.293 56 F CB -0.286 38.794 39.000 0.133 0.000 1.013 56 F HN 0.753 nan 8.300 nan 0.000 0.486 57 E N -0.499 119.788 120.200 0.144 0.000 2.474 57 E HA -0.008 4.340 4.350 -0.004 0.000 0.195 57 E C 0.160 176.783 176.600 0.038 0.000 1.039 57 E CA -0.153 56.285 56.400 0.063 0.000 0.881 57 E CB 0.134 29.926 29.700 0.152 0.000 0.970 57 E HN 0.200 nan 8.360 nan 0.000 0.486 58 E N 0.405 120.628 120.200 0.038 0.000 2.343 58 E HA 0.046 4.393 4.350 -0.004 0.000 0.269 58 E C 0.033 176.636 176.600 0.006 0.000 1.047 58 E CA -0.201 56.199 56.400 0.000 0.000 0.874 58 E CB 0.456 30.146 29.700 -0.018 0.000 1.033 58 E HN 0.120 nan 8.360 nan 0.000 0.409 59 F N 3.941 123.816 119.950 -0.126 0.000 2.740 59 F HA 0.333 4.857 4.527 -0.004 0.000 0.304 59 F C 0.613 176.292 175.800 -0.202 0.000 1.098 59 F CA -0.647 57.248 58.000 -0.174 0.000 1.258 59 F CB -0.503 38.350 39.000 -0.244 0.000 1.061 59 F HN 0.382 nan 8.300 nan 0.000 0.598 60 I N -0.268 119.735 120.570 -0.945 0.000 3.138 60 I HA 0.074 4.242 4.170 -0.004 0.000 0.288 60 I C 2.042 178.013 176.117 -0.244 0.000 1.148 60 I CA -0.282 60.675 61.300 -0.570 0.000 1.315 60 I CB 0.289 37.964 38.000 -0.543 0.000 1.426 60 I HN 0.172 nan 8.210 nan 0.000 0.615 61 H N 2.369 121.270 119.070 -0.282 0.000 2.387 61 H HA -0.094 4.460 4.556 -0.004 0.000 0.299 61 H C -0.149 175.144 175.328 -0.058 0.000 1.090 61 H CA 1.886 57.837 56.048 -0.162 0.000 1.332 61 H CB 0.184 29.846 29.762 -0.166 0.000 1.386 61 H HN 0.823 nan 8.280 nan 0.000 0.516 62 H N -3.038 115.992 119.070 -0.067 0.000 3.003 62 H HA 0.147 4.700 4.556 -0.004 0.000 0.327 62 H C -0.756 174.584 175.328 0.020 0.000 1.353 62 H CA -0.610 55.409 56.048 -0.049 0.000 1.142 62 H CB 0.472 30.240 29.762 0.011 0.000 1.864 62 H HN 0.035 nan 8.280 nan 0.000 0.529 63 N N -0.339 118.521 118.700 0.266 0.000 2.227 63 N HA 0.206 4.943 4.740 -0.004 0.000 0.196 63 N C -0.722 175.013 175.510 0.375 0.000 1.142 63 N CA 0.013 53.245 53.050 0.303 0.000 0.887 63 N CB 1.128 39.802 38.487 0.312 0.000 1.022 63 N HN 0.239 nan 8.380 nan 0.000 0.500 64 L N 0.962 122.360 121.223 0.292 0.000 2.543 64 L HA 0.448 4.786 4.340 -0.004 0.000 0.265 64 L C -1.785 175.015 176.870 -0.116 0.000 0.945 64 L CA -0.730 54.188 54.840 0.130 0.000 0.869 64 L CB 1.954 44.073 42.059 0.100 0.000 1.294 64 L HN -0.290 nan 8.230 nan 0.000 0.405 65 V N 5.995 125.776 119.914 -0.220 0.000 2.378 65 V HA 0.466 4.584 4.120 -0.004 0.000 0.288 65 V C -0.171 175.709 176.094 -0.356 0.000 1.016 65 V CA -0.525 61.470 62.300 -0.509 0.000 0.840 65 V CB 1.490 32.896 31.823 -0.694 0.000 0.994 65 V HN 0.557 nan 8.190 nan 0.000 0.431 66 L N 4.621 125.632 121.223 -0.354 0.000 2.257 66 L HA 0.529 4.866 4.340 -0.004 0.000 0.290 66 L C 0.194 176.946 176.870 -0.196 0.000 1.044 66 L CA 0.024 54.726 54.840 -0.229 0.000 0.810 66 L CB 1.174 43.128 42.059 -0.175 0.000 1.193 66 L HN 0.559 nan 8.230 nan 0.000 0.425 67 T N 2.983 117.454 114.554 -0.138 0.000 2.791 67 T HA 0.183 4.530 4.350 -0.004 0.000 0.288 67 T C -0.062 174.614 174.700 -0.040 0.000 0.999 67 T CA -0.633 61.408 62.100 -0.097 0.000 0.952 67 T CB 1.395 70.207 68.868 -0.093 0.000 0.938 67 T HN 0.405 nan 8.240 nan 0.000 0.444 68 K N 2.543 122.929 120.400 -0.022 0.000 2.447 68 K HA 0.435 4.752 4.320 -0.004 0.000 0.281 68 K C 0.304 176.902 176.600 -0.003 0.000 1.031 68 K CA 0.018 56.302 56.287 -0.004 0.000 1.019 68 K CB 0.030 32.531 32.500 0.003 0.000 0.918 68 K HN 0.836 nan 8.250 nan 0.000 0.476 69 G N 3.509 112.309 108.800 0.000 0.000 2.645 69 G HA2 0.302 4.259 3.960 -0.004 0.000 0.292 69 G HA3 0.302 4.259 3.960 -0.004 0.000 0.292 69 G C -2.446 172.452 174.900 -0.003 0.000 1.415 69 G CA -0.931 44.169 45.100 -0.001 0.000 0.785 69 G HN 0.433 nan 8.290 nan 0.000 0.483 70 P HA 0.094 nan 4.420 nan 0.000 0.220 70 P C 0.288 177.579 177.300 -0.015 0.000 1.152 70 P CA 0.639 63.733 63.100 -0.011 0.000 0.812 70 P CB 0.506 32.199 31.700 -0.011 0.000 0.792 71 V N 0.530 120.436 119.914 -0.013 0.000 2.443 71 V HA 0.547 4.664 4.120 -0.004 0.000 0.293 71 V C 0.113 176.205 176.094 -0.003 0.000 1.021 71 V CA -1.409 60.881 62.300 -0.018 0.000 0.848 71 V CB 1.289 33.099 31.823 -0.022 0.000 0.998 71 V HN 0.089 nan 8.190 nan 0.000 0.424 72 A N 4.039 126.853 122.820 -0.011 0.000 2.488 72 A HA 0.840 5.157 4.320 -0.004 0.000 0.249 72 A C 0.409 178.055 177.584 0.102 0.000 1.083 72 A CA 0.691 52.748 52.037 0.033 0.000 0.768 72 A CB 0.305 19.234 19.000 -0.119 0.000 1.017 72 A HN 1.892 nan 8.150 nan 0.000 0.496 73 A N 1.657 124.614 122.820 0.228 0.000 2.567 73 A HA 0.523 4.840 4.320 -0.004 0.000 0.291 73 A C -1.055 176.531 177.584 0.004 0.000 1.048 73 A CA -0.638 51.483 52.037 0.141 0.000 0.661 73 A CB 0.200 19.213 19.000 0.022 0.000 1.288 73 A HN 1.905 nan 8.150 nan 0.000 0.424 74 L N 0.888 122.068 121.223 -0.072 0.000 2.410 74 L HA 0.493 4.830 4.340 -0.004 0.000 0.273 74 L C 1.080 177.878 176.870 -0.120 0.000 1.144 74 L CA 0.688 55.438 54.840 -0.151 0.000 0.863 74 L CB 0.531 42.513 42.059 -0.129 0.000 1.140 74 L HN 0.866 nan 8.230 nan 0.000 0.463 75 K N 3.776 124.094 120.400 -0.137 0.000 2.276 75 K HA 0.491 4.809 4.320 -0.004 0.000 0.198 75 K C -0.258 176.249 176.600 -0.155 0.000 1.052 75 K CA 0.604 56.818 56.287 -0.121 0.000 0.984 75 K CB 0.425 32.867 32.500 -0.097 0.000 0.836 75 K HN 0.753 nan 8.250 nan 0.000 0.490 76 A N 0.845 123.546 122.820 -0.197 0.000 2.532 76 A HA 0.444 4.761 4.320 -0.004 0.000 0.296 76 A C -1.438 175.894 177.584 -0.421 0.000 1.058 76 A CA -0.703 51.176 52.037 -0.263 0.000 0.729 76 A CB 1.072 19.914 19.000 -0.263 0.000 1.285 76 A HN 0.142 nan 8.150 nan 0.000 0.396 77 M N 2.272 121.571 119.600 -0.501 0.000 2.080 77 M HA 0.530 5.007 4.480 -0.004 0.000 0.350 77 M C 0.219 175.989 176.300 -0.883 0.000 1.173 77 M CA -0.040 54.689 55.300 -0.951 0.000 1.052 77 M CB 1.422 33.410 32.600 -1.019 0.000 1.577 77 M HN 0.914 nan 8.290 nan 0.000 0.455 78 A N 4.477 126.732 122.820 -0.941 0.000 2.317 78 A HA 0.844 5.162 4.320 -0.004 0.000 0.327 78 A C -1.318 175.880 177.584 -0.643 0.000 1.178 78 A CA -0.457 51.135 52.037 -0.742 0.000 0.817 78 A CB 0.539 18.911 19.000 -1.045 0.000 1.189 78 A HN 0.730 nan 8.150 nan 0.000 0.489 79 F N 1.013 120.810 119.950 -0.254 0.000 2.482 79 F HA 0.544 5.068 4.527 -0.005 0.000 0.331 79 F C 0.720 176.355 175.800 -0.274 0.000 1.115 79 F CA -0.459 57.431 58.000 -0.184 0.000 0.955 79 F CB 1.843 40.734 39.000 -0.182 0.000 1.136 79 F HN 0.637 nan 8.300 nan 0.000 0.452 80 R N 2.521 122.875 120.500 -0.242 0.000 2.390 80 R HA 0.601 4.938 4.340 -0.004 0.000 0.291 80 R C -0.754 175.440 176.300 -0.177 0.000 1.070 80 R CA -0.496 55.231 56.100 -0.622 0.000 1.014 80 R CB 0.894 30.859 30.300 -0.559 0.000 1.007 80 R HN 0.640 nan 8.270 nan 0.000 0.466 81 V N 1.747 121.600 119.914 -0.100 0.000 3.096 81 V HA 0.421 4.538 4.120 -0.004 0.000 0.319 81 V C 1.155 177.336 176.094 0.145 0.000 1.082 81 V CA -0.751 61.580 62.300 0.053 0.000 1.022 81 V CB 1.782 33.662 31.823 0.094 0.000 1.103 81 V HN 0.913 nan 8.190 nan 0.000 0.455 82 R N 0.572 121.123 120.500 0.085 0.000 2.115 82 R HA 0.082 4.420 4.340 -0.004 0.000 0.226 82 R C 0.800 177.112 176.300 0.020 0.000 1.100 82 R CA 1.483 57.644 56.100 0.101 0.000 0.980 82 R CB 0.002 30.309 30.300 0.012 0.000 0.875 82 R HN 1.050 nan 8.270 nan 0.000 0.445 83 T N -4.827 109.631 114.554 -0.161 0.000 2.883 83 T HA 0.369 4.716 4.350 -0.004 0.000 0.296 83 T C -2.423 172.011 174.700 -0.443 0.000 1.117 83 T CA -1.974 59.794 62.100 -0.554 0.000 1.006 83 T CB 2.198 70.877 68.868 -0.315 0.000 1.191 83 T HN -0.266 nan 8.240 nan 0.000 0.508 84 P HA -0.089 nan 4.420 nan 0.000 0.216 84 P C 1.072 178.346 177.300 -0.044 0.000 1.150 84 P CA 1.212 64.228 63.100 -0.139 0.000 0.843 84 P CB 0.048 31.674 31.700 -0.124 0.000 0.787 85 E N -0.798 119.349 120.200 -0.089 0.000 2.204 85 E HA -0.157 4.190 4.350 -0.004 0.000 0.195 85 E C 1.618 178.202 176.600 -0.026 0.000 0.990 85 E CA 0.913 57.286 56.400 -0.044 0.000 0.821 85 E CB -0.895 28.769 29.700 -0.060 0.000 0.750 85 E HN 0.343 nan 8.360 nan 0.000 0.477 86 D N -0.289 120.089 120.400 -0.037 0.000 2.264 86 D HA -0.089 4.548 4.640 -0.004 0.000 0.208 86 D C 1.684 177.989 176.300 0.009 0.000 0.966 86 D CA 0.621 54.603 54.000 -0.029 0.000 0.864 86 D CB 0.289 41.067 40.800 -0.036 0.000 0.933 86 D HN 0.099 nan 8.370 nan 0.000 0.499 87 V N 1.441 121.399 119.914 0.073 0.000 2.379 87 V HA -0.188 3.929 4.120 -0.004 0.000 0.245 87 V C 1.967 178.122 176.094 0.101 0.000 1.044 87 V CA 1.426 63.806 62.300 0.133 0.000 1.036 87 V CB -0.330 31.616 31.823 0.204 0.000 0.664 87 V HN 0.010 nan 8.190 nan 0.000 0.453 88 D N 0.372 120.816 120.400 0.073 0.000 2.123 88 D HA -0.168 4.469 4.640 -0.004 0.000 0.196 88 D C 2.248 178.578 176.300 0.050 0.000 0.992 88 D CA 1.330 55.367 54.000 0.062 0.000 0.833 88 D CB -0.185 40.640 40.800 0.041 0.000 0.954 88 D HN 0.414 nan 8.370 nan 0.000 0.455 89 K N 0.551 120.961 120.400 0.017 0.000 2.057 89 K HA -0.045 4.272 4.320 -0.004 0.000 0.207 89 K C 2.141 178.746 176.600 0.009 0.000 1.049 89 K CA 1.161 57.449 56.287 0.002 0.000 0.931 89 K CB -0.108 32.364 32.500 -0.047 0.000 0.714 89 K HN 0.027 nan 8.250 nan 0.000 0.440 90 A N 1.385 124.178 122.820 -0.045 0.000 1.908 90 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 90 A C 2.093 179.791 177.584 0.190 0.000 1.181 90 A CA 1.862 53.863 52.037 -0.060 0.000 0.627 90 A CB -0.498 18.326 19.000 -0.293 0.000 0.818 90 A HN 0.415 nan 8.150 nan 0.000 0.445 91 E N -0.315 119.982 120.200 0.162 0.000 2.051 91 E HA -0.116 4.231 4.350 -0.004 0.000 0.192 91 E C 2.168 178.874 176.600 0.176 0.000 0.991 91 E CA 1.069 57.583 56.400 0.190 0.000 0.799 91 E CB -0.271 29.517 29.700 0.148 0.000 0.748 91 E HN 0.540 nan 8.360 nan 0.000 0.449 92 A N 0.105 123.004 122.820 0.130 0.000 1.933 92 A HA -0.206 4.111 4.320 -0.004 0.000 0.218 92 A C 2.031 179.677 177.584 0.103 0.000 1.175 92 A CA 1.483 53.579 52.037 0.098 0.000 0.628 92 A CB -0.910 18.132 19.000 0.069 0.000 0.814 92 A HN 0.557 nan 8.150 nan 0.000 0.444 93 Y N -1.082 119.208 120.300 -0.018 0.000 2.114 93 Y HA -0.265 4.283 4.550 -0.004 0.000 0.284 93 Y C 2.218 178.037 175.900 -0.135 0.000 1.143 93 Y CA 2.241 60.271 58.100 -0.116 0.000 1.135 93 Y CB -0.454 37.878 38.460 -0.213 0.000 0.980 93 Y HN 0.380 nan 8.280 nan 0.000 0.499 94 Y N 0.243 120.656 120.300 0.188 0.000 2.352 94 Y HA -0.212 4.335 4.550 -0.004 0.000 0.292 94 Y C 2.522 178.447 175.900 0.040 0.000 1.136 94 Y CA 1.602 59.776 58.100 0.123 0.000 1.227 94 Y CB -0.433 38.139 38.460 0.186 0.000 0.991 94 Y HN 0.242 nan 8.280 nan 0.000 0.545 95 Q N -0.087 119.812 119.800 0.164 0.000 2.119 95 Q HA -0.235 4.103 4.340 -0.004 0.000 0.201 95 Q C 2.121 178.130 176.000 0.014 0.000 0.972 95 Q CA 1.559 57.413 55.803 0.085 0.000 0.847 95 Q CB -0.133 28.651 28.738 0.077 0.000 0.903 95 Q HN 0.559 nan 8.270 nan 0.000 0.433 96 E N 0.790 120.966 120.200 -0.041 0.000 2.106 96 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 96 E C 1.711 178.235 176.600 -0.126 0.000 0.984 96 E CA 0.523 56.865 56.400 -0.097 0.000 0.806 96 E CB 0.043 29.653 29.700 -0.150 0.000 0.750 96 E HN 0.322 nan 8.360 nan 0.000 0.458 97 L N -0.208 120.918 121.223 -0.161 0.000 2.549 97 L HA 0.007 4.345 4.340 -0.004 0.000 0.229 97 L C 1.386 178.226 176.870 -0.050 0.000 1.158 97 L CA 0.565 55.326 54.840 -0.131 0.000 0.842 97 L CB -0.268 41.702 42.059 -0.149 0.000 0.952 97 L HN 0.402 nan 8.230 nan 0.000 0.452 98 G N -0.589 108.201 108.800 -0.016 0.000 2.176 98 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.252 98 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.252 98 G C 0.155 175.070 174.900 0.024 0.000 1.024 98 G CA 0.049 45.150 45.100 0.002 0.000 0.755 98 G HN 0.345 nan 8.290 nan 0.000 0.507 99 C N -0.303 119.041 119.300 0.073 0.000 2.398 99 C HA 0.650 5.107 4.460 -0.004 0.000 0.364 99 C C 1.313 176.350 174.990 0.078 0.000 1.219 99 C CA -0.874 58.197 59.018 0.088 0.000 2.312 99 C CB 1.023 28.878 27.740 0.192 0.000 2.428 99 C HN 0.688 nan 8.230 nan 0.000 0.564 100 R N 1.459 121.985 120.500 0.043 0.000 2.489 100 R HA 0.372 4.709 4.340 -0.004 0.000 0.287 100 R C 0.081 176.412 176.300 0.053 0.000 1.053 100 R CA 0.548 56.672 56.100 0.040 0.000 1.036 100 R CB 0.426 30.734 30.300 0.015 0.000 0.966 100 R HN 0.977 nan 8.270 nan 0.000 0.432 101 T N 0.419 115.019 114.554 0.076 0.000 2.906 101 T HA 0.403 4.751 4.350 -0.004 0.000 0.295 101 T C -0.831 173.943 174.700 0.122 0.000 1.061 101 T CA -0.964 61.195 62.100 0.100 0.000 1.000 101 T CB 1.964 70.913 68.868 0.135 0.000 1.103 101 T HN 0.658 nan 8.240 nan 0.000 0.486 102 E N 0.717 121.020 120.200 0.173 0.000 2.275 102 E HA 0.541 4.889 4.350 -0.004 0.000 0.270 102 E C -1.286 175.529 176.600 0.359 0.000 0.882 102 E CA -0.870 55.682 56.400 0.253 0.000 0.758 102 E CB 1.781 31.678 29.700 0.328 0.000 1.195 102 E HN 0.616 nan 8.360 nan 0.000 0.419 103 R N 3.293 123.940 120.500 0.246 0.000 2.393 103 R HA 0.416 4.753 4.340 -0.004 0.000 0.315 103 R C -1.221 175.114 176.300 0.058 0.000 0.952 103 R CA -0.403 55.820 56.100 0.205 0.000 0.842 103 R CB 0.950 31.339 30.300 0.148 0.000 1.163 103 R HN 0.434 nan 8.270 nan 0.000 0.450 104 R N 3.963 124.438 120.500 -0.042 0.000 2.409 104 R HA 0.219 4.556 4.340 -0.004 0.000 0.313 104 R C 0.184 176.433 176.300 -0.086 0.000 0.953 104 R CA -0.952 55.014 56.100 -0.223 0.000 0.849 104 R CB 1.560 31.454 30.300 -0.677 0.000 1.171 104 R HN 0.393 nan 8.270 nan 0.000 0.458 105 K N 0.745 121.119 120.400 -0.044 0.000 2.211 105 K HA -0.100 4.218 4.320 -0.004 0.000 0.204 105 K C 0.412 177.006 176.600 -0.011 0.000 1.047 105 K CA 1.387 57.674 56.287 0.000 0.000 0.935 105 K CB 0.214 32.717 32.500 0.004 0.000 0.728 105 K HN 0.479 nan 8.250 nan 0.000 0.452 106 D N -0.479 119.885 120.400 -0.061 0.000 2.462 106 D HA 0.205 4.842 4.640 -0.004 0.000 0.221 106 D C 0.113 176.359 176.300 -0.090 0.000 1.173 106 D CA 0.475 54.436 54.000 -0.065 0.000 0.831 106 D CB 0.529 41.286 40.800 -0.072 0.000 1.001 106 D HN 0.214 nan 8.370 nan 0.000 0.499 107 G N 0.314 109.052 108.800 -0.102 0.000 2.699 107 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.686 107 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.686 107 G C 0.025 174.819 174.900 -0.177 0.000 1.301 107 G CA -0.823 44.242 45.100 -0.058 0.000 0.816 107 G HN 0.133 nan 8.290 nan 0.000 0.595 108 F N 0.150 120.119 119.950 0.031 0.000 2.446 108 F HA 0.372 4.896 4.527 -0.004 0.000 0.292 108 F C 1.770 177.583 175.800 0.022 0.000 1.096 108 F CA 1.164 59.184 58.000 0.034 0.000 1.438 108 F CB 0.498 39.534 39.000 0.059 0.000 1.107 108 F HN 0.723 nan 8.300 nan 0.000 0.546 109 V N -2.580 117.448 119.914 0.190 0.000 3.074 109 V HA 0.468 4.585 4.120 -0.004 0.000 0.314 109 V C -0.406 175.693 176.094 0.010 0.000 1.117 109 V CA -1.815 60.565 62.300 0.133 0.000 1.014 109 V CB 1.549 33.440 31.823 0.114 0.000 1.057 109 V HN -0.114 nan 8.190 nan 0.000 0.438 110 K N 1.170 121.519 120.400 -0.084 0.000 2.414 110 K HA 0.458 4.776 4.320 -0.004 0.000 0.272 110 K C 1.185 177.436 176.600 -0.582 0.000 0.993 110 K CA 0.870 56.865 56.287 -0.487 0.000 0.964 110 K CB 0.447 32.377 32.500 -0.950 0.000 0.925 110 K HN 1.652 nan 8.250 nan 0.000 0.487 111 G N 1.493 109.876 108.800 -0.696 0.000 2.179 111 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.260 111 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.260 111 G C -0.022 174.645 174.900 -0.389 0.000 0.977 111 G CA -0.225 44.394 45.100 -0.802 0.000 0.641 111 G HN 0.417 nan 8.290 nan 0.000 0.533 112 I N 1.073 121.473 120.570 -0.283 0.000 2.433 112 I HA 0.609 4.776 4.170 -0.004 0.000 0.292 112 I C 1.229 177.287 176.117 -0.097 0.000 1.001 112 I CA -0.094 61.060 61.300 -0.243 0.000 1.119 112 I CB 0.985 38.804 38.000 -0.301 0.000 1.289 112 I HN 0.106 nan 8.210 nan 0.000 0.438 113 G N 3.869 112.668 108.800 -0.002 0.000 2.975 113 G HA2 0.056 4.013 3.960 -0.004 0.000 0.159 113 G HA3 0.056 4.013 3.960 -0.004 0.000 0.159 113 G C -0.453 174.515 174.900 0.113 0.000 1.525 113 G CA -0.141 44.988 45.100 0.048 0.000 1.075 113 G HN 0.557 nan 8.290 nan 0.000 0.574 114 D N 0.690 121.180 120.400 0.149 0.000 2.520 114 D HA 0.398 5.035 4.640 -0.004 0.000 0.243 114 D C 0.088 176.552 176.300 0.273 0.000 1.160 114 D CA 0.878 54.981 54.000 0.173 0.000 0.877 114 D CB 0.261 41.161 40.800 0.167 0.000 1.150 114 D HN 0.549 nan 8.370 nan 0.000 0.494 115 A N 3.537 126.525 122.820 0.280 0.000 2.515 115 A HA 0.625 4.943 4.320 -0.004 0.000 0.298 115 A C -1.717 176.138 177.584 0.452 0.000 1.059 115 A CA -0.850 51.438 52.037 0.418 0.000 0.698 115 A CB 1.458 20.747 19.000 0.481 0.000 1.289 115 A HN 0.550 nan 8.150 nan 0.000 0.404 116 L N 1.324 122.819 121.223 0.455 0.000 2.356 116 L HA 0.713 5.051 4.340 -0.004 0.000 0.277 116 L C -0.257 176.804 176.870 0.317 0.000 0.996 116 L CA -0.125 54.961 54.840 0.410 0.000 0.822 116 L CB 1.463 43.740 42.059 0.364 0.000 1.256 116 L HN 0.780 nan 8.230 nan 0.000 0.413 117 R N 3.644 124.250 120.500 0.176 0.000 2.604 117 R HA 0.869 5.206 4.340 -0.004 0.000 0.287 117 R C -1.245 175.052 176.300 -0.005 0.000 0.970 117 R CA -0.801 55.250 56.100 -0.081 0.000 0.946 117 R CB 2.205 32.184 30.300 -0.536 0.000 1.127 117 R HN 0.577 nan 8.270 nan 0.000 0.473 118 V N -1.507 118.375 119.914 -0.054 0.000 2.971 118 V HA 0.448 4.566 4.120 -0.004 0.000 0.309 118 V C -0.847 175.185 176.094 -0.102 0.000 1.130 118 V CA -1.055 61.193 62.300 -0.086 0.000 0.964 118 V CB 2.252 33.910 31.823 -0.276 0.000 1.029 118 V HN 0.734 nan 8.190 nan 0.000 0.427 119 E N 3.394 123.547 120.200 -0.078 0.000 2.001 119 E HA 0.297 4.644 4.350 -0.004 0.000 0.279 119 E C -0.723 175.829 176.600 -0.081 0.000 1.045 119 E CA -0.450 55.899 56.400 -0.086 0.000 0.833 119 E CB 0.840 30.498 29.700 -0.069 0.000 1.077 119 E HN 0.923 nan 8.360 nan 0.000 0.397 120 D N 3.372 123.700 120.400 -0.120 0.000 2.398 120 D HA 0.066 4.703 4.640 -0.004 0.000 0.247 120 D C -1.766 174.454 176.300 -0.135 0.000 1.227 120 D CA -2.011 51.939 54.000 -0.083 0.000 0.980 120 D CB 0.665 41.367 40.800 -0.164 0.000 1.106 120 D HN 0.044 nan 8.370 nan 0.000 0.493 121 P HA 0.009 nan 4.420 nan 0.000 0.225 121 P C 0.993 178.152 177.300 -0.236 0.000 1.148 121 P CA 0.956 63.887 63.100 -0.282 0.000 0.779 121 P CB 0.074 31.499 31.700 -0.457 0.000 0.780 122 L N -2.486 118.612 121.223 -0.209 0.000 2.611 122 L HA 0.324 4.662 4.340 -0.004 0.000 0.229 122 L C 1.447 178.268 176.870 -0.082 0.000 1.137 122 L CA 0.537 55.356 54.840 -0.035 0.000 0.901 122 L CB -0.828 41.328 42.059 0.162 0.000 1.098 122 L HN 0.107 nan 8.230 nan 0.000 0.456 123 G N -0.060 108.643 108.800 -0.160 0.000 2.157 123 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.248 123 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.248 123 G C 0.051 174.711 174.900 -0.400 0.000 0.979 123 G CA -0.367 44.566 45.100 -0.280 0.000 0.650 123 G HN 0.200 nan 8.290 nan 0.000 0.529 124 F N 1.826 121.654 119.950 -0.203 0.000 2.385 124 F HA 0.508 5.032 4.527 -0.004 0.000 0.336 124 F C -1.558 174.125 175.800 -0.193 0.000 1.100 124 F CA -2.325 55.559 58.000 -0.193 0.000 1.116 124 F CB 1.539 40.416 39.000 -0.204 0.000 1.166 124 F HN -0.146 nan 8.300 nan 0.000 0.511 125 P HA 0.068 nan 4.420 nan 0.000 0.274 125 P C -1.278 176.079 177.300 0.094 0.000 1.470 125 P CA 0.010 63.100 63.100 -0.017 0.000 1.001 125 P CB -0.051 31.596 31.700 -0.088 0.000 1.332 126 Y N 1.356 121.583 120.300 -0.121 0.000 2.310 126 Y HA 0.394 4.941 4.550 -0.005 0.000 0.326 126 Y C 1.071 176.783 175.900 -0.313 0.000 1.151 126 Y CA -1.393 56.584 58.100 -0.206 0.000 1.195 126 Y CB 1.227 39.608 38.460 -0.131 0.000 1.210 126 Y HN 0.386 nan 8.280 nan 0.000 0.483 127 E N 2.418 122.433 120.200 -0.309 0.000 2.212 127 E HA 0.545 4.893 4.350 -0.004 0.000 0.268 127 E C -1.944 174.419 176.600 -0.395 0.000 0.902 127 E CA -0.539 55.722 56.400 -0.232 0.000 0.779 127 E CB 1.053 30.663 29.700 -0.150 0.000 1.172 127 E HN 0.388 nan 8.360 nan 0.000 0.409 128 F N 4.305 124.411 119.950 0.259 0.000 2.507 128 F HA 0.517 5.041 4.527 -0.004 0.000 0.325 128 F C -0.507 175.502 175.800 0.349 0.000 1.116 128 F CA -0.762 57.393 58.000 0.259 0.000 0.930 128 F CB 1.191 40.310 39.000 0.199 0.000 1.146 128 F HN 0.381 nan 8.300 nan 0.000 0.447 129 F N 1.189 121.337 119.950 0.329 0.000 2.668 129 F HA 0.626 5.151 4.527 -0.004 0.000 0.309 129 F C -0.963 175.013 175.800 0.293 0.000 1.117 129 F CA -1.251 56.919 58.000 0.284 0.000 0.951 129 F CB 1.164 40.302 39.000 0.231 0.000 1.323 129 F HN 0.379 nan 8.300 nan 0.000 0.451 130 F N 0.716 120.761 119.950 0.158 0.000 2.536 130 F HA 0.465 4.989 4.527 -0.004 0.000 0.278 130 F C 0.542 176.521 175.800 0.299 0.000 0.945 130 F CA 0.407 58.448 58.000 0.069 0.000 1.244 130 F CB 0.032 39.080 39.000 0.080 0.000 1.118 130 F HN 0.530 nan 8.300 nan 0.000 0.725 131 E N 1.672 122.045 120.200 0.289 0.000 2.415 131 E HA 0.278 4.625 4.350 -0.004 0.000 0.263 131 E C -0.528 176.154 176.600 0.137 0.000 0.995 131 E CA 0.432 56.917 56.400 0.141 0.000 0.915 131 E CB 0.680 30.520 29.700 0.233 0.000 0.951 131 E HN 0.159 nan 8.360 nan 0.000 0.449 132 T N 1.752 116.328 114.554 0.036 0.000 2.942 132 T HA 0.167 4.515 4.350 -0.004 0.000 0.327 132 T C -0.863 173.882 174.700 0.075 0.000 1.360 132 T CA -0.765 61.346 62.100 0.018 0.000 1.055 132 T CB 1.417 70.304 68.868 0.032 0.000 1.261 132 T HN 0.281 nan 8.240 nan 0.000 0.485 133 T N 4.424 118.984 114.554 0.011 0.000 2.799 133 T HA 0.244 4.592 4.350 -0.004 0.000 0.296 133 T C 0.150 174.991 174.700 0.235 0.000 0.947 133 T CA 0.073 62.218 62.100 0.074 0.000 1.141 133 T CB -0.341 68.509 68.868 -0.030 0.000 0.891 133 T HN 0.495 nan 8.240 nan 0.000 0.533 134 H N 1.296 120.412 119.070 0.075 0.000 2.652 134 H HA 0.444 4.998 4.556 -0.004 0.000 0.349 134 H C 0.556 175.950 175.328 0.110 0.000 1.099 134 H CA -0.850 55.280 56.048 0.136 0.000 1.417 134 H CB 0.973 30.847 29.762 0.185 0.000 1.457 134 H HN 0.437 nan 8.280 nan 0.000 0.568 135 V N -0.107 119.923 119.914 0.194 0.000 3.155 135 V HA 0.277 4.394 4.120 -0.004 0.000 0.313 135 V C 0.071 176.220 176.094 0.091 0.000 1.162 135 V CA -1.266 61.101 62.300 0.111 0.000 1.048 135 V CB 1.876 33.721 31.823 0.037 0.000 1.092 135 V HN 0.802 nan 8.190 nan 0.000 0.447 136 E N 1.313 121.541 120.200 0.047 0.000 2.415 136 E HA 0.077 4.425 4.350 -0.004 0.000 0.260 136 E C 0.053 176.650 176.600 -0.004 0.000 1.016 136 E CA -0.223 56.189 56.400 0.021 0.000 0.924 136 E CB 0.461 30.158 29.700 -0.004 0.000 0.961 136 E HN 0.624 nan 8.360 nan 0.000 0.459 137 R N 5.157 125.668 120.500 0.018 0.000 2.296 137 R HA 0.077 4.414 4.340 -0.004 0.000 0.323 137 R C 0.500 176.771 176.300 -0.049 0.000 1.067 137 R CA -0.175 55.929 56.100 0.007 0.000 0.946 137 R CB 0.321 30.633 30.300 0.019 0.000 0.991 137 R HN 0.671 nan 8.270 nan 0.000 0.448 138 L N 5.432 126.510 121.223 -0.242 0.000 2.645 138 L HA 0.017 4.355 4.340 -0.004 0.000 0.234 138 L C 1.707 177.955 176.870 -1.036 0.000 1.165 138 L CA -0.246 54.271 54.840 -0.538 0.000 0.944 138 L CB -0.556 41.123 42.059 -0.634 0.000 1.149 138 L HN 0.727 nan 8.230 nan 0.000 0.446 139 H N -0.351 118.260 119.070 -0.766 0.000 2.489 139 H HA -0.085 4.469 4.556 -0.004 0.000 0.293 139 H C 1.354 176.317 175.328 -0.608 0.000 1.066 139 H CA 1.003 56.625 56.048 -0.711 0.000 1.305 139 H CB -0.068 29.558 29.762 -0.228 0.000 1.386 139 H HN 0.440 nan 8.280 nan 0.000 0.551 140 M N 0.683 119.719 119.600 -0.940 0.000 2.405 140 M HA 0.223 4.700 4.480 -0.004 0.000 0.292 140 M C 0.098 176.101 176.300 -0.496 0.000 1.111 140 M CA -0.179 54.682 55.300 -0.732 0.000 0.979 140 M CB 0.918 33.215 32.600 -0.505 0.000 1.426 140 M HN -0.110 nan 8.290 nan 0.000 0.509 141 R N 0.625 120.858 120.500 -0.445 0.000 4.138 141 R HA 0.109 4.446 4.340 -0.004 0.000 0.206 141 R C -0.066 176.350 176.300 0.194 0.000 1.667 141 R CA 0.076 56.122 56.100 -0.090 0.000 1.481 141 R CB -0.882 29.357 30.300 -0.103 0.000 1.388 141 R HN 0.378 nan 8.270 nan 0.000 0.776 142 Y N 0.572 121.016 120.300 0.241 0.000 2.571 142 Y HA -0.159 4.389 4.550 -0.004 0.000 0.294 142 Y C 1.956 177.965 175.900 0.181 0.000 1.141 142 Y CA 0.937 59.164 58.100 0.212 0.000 1.308 142 Y CB 0.019 38.506 38.460 0.045 0.000 1.002 142 Y HN 0.390 nan 8.280 nan 0.000 0.551 143 D N -0.047 120.514 120.400 0.268 0.000 2.264 143 D HA -0.154 4.483 4.640 -0.004 0.000 0.208 143 D C 1.460 177.876 176.300 0.193 0.000 0.966 143 D CA 1.116 55.229 54.000 0.188 0.000 0.864 143 D CB -0.405 40.472 40.800 0.128 0.000 0.933 143 D HN 0.389 nan 8.370 nan 0.000 0.499 144 L N -1.294 120.081 121.223 0.253 0.000 2.513 144 L HA 0.136 4.474 4.340 -0.004 0.000 0.222 144 L C 0.552 177.580 176.870 0.263 0.000 1.096 144 L CA -0.503 54.498 54.840 0.269 0.000 0.857 144 L CB -0.256 41.995 42.059 0.321 0.000 1.026 144 L HN -0.096 nan 8.230 nan 0.000 0.469 145 Y N 2.029 122.384 120.300 0.093 0.000 2.632 145 Y HA 0.003 4.550 4.550 -0.005 0.000 0.329 145 Y C 0.907 176.770 175.900 -0.063 0.000 1.174 145 Y CA -0.048 57.964 58.100 -0.147 0.000 1.469 145 Y CB 0.651 39.045 38.460 -0.111 0.000 1.242 145 Y HN -0.089 nan 8.280 nan 0.000 0.540 146 S N 4.286 119.710 115.700 -0.460 0.000 2.610 146 S HA 0.488 4.955 4.470 -0.004 0.000 0.273 146 S C 1.117 175.466 174.600 -0.417 0.000 1.274 146 S CA -0.290 57.709 58.200 -0.336 0.000 1.023 146 S CB 1.109 64.123 63.200 -0.310 0.000 0.962 146 S HN 0.963 nan 8.310 nan 0.000 0.523 147 A N 3.163 125.882 122.820 -0.169 0.000 2.131 147 A HA 0.129 4.446 4.320 -0.004 0.000 0.220 147 A C 1.575 179.091 177.584 -0.114 0.000 1.158 147 A CA 1.466 53.460 52.037 -0.072 0.000 0.665 147 A CB -0.888 18.109 19.000 -0.006 0.000 0.795 147 A HN 1.095 nan 8.150 nan 0.000 0.460 148 G N -0.825 107.853 108.800 -0.203 0.000 3.690 148 G HA2 0.368 4.325 3.960 -0.004 0.000 0.283 148 G HA3 0.368 4.325 3.960 -0.004 0.000 0.283 148 G C -0.035 174.698 174.900 -0.278 0.000 1.057 148 G CA -0.076 44.909 45.100 -0.191 0.000 0.821 148 G HN 0.357 nan 8.290 nan 0.000 0.526 149 E N 1.113 121.031 120.200 -0.471 0.000 2.558 149 E HA 0.086 4.434 4.350 -0.004 0.000 0.255 149 E C 0.271 176.692 176.600 -0.298 0.000 0.968 149 E CA 0.118 56.197 56.400 -0.534 0.000 0.939 149 E CB 0.197 29.233 29.700 -1.107 0.000 0.921 149 E HN 0.183 nan 8.360 nan 0.000 0.477 150 L N 5.800 126.908 121.223 -0.193 0.000 2.278 150 L HA 0.132 4.469 4.340 -0.004 0.000 0.287 150 L C 1.236 178.133 176.870 0.046 0.000 1.072 150 L CA -0.536 54.260 54.840 -0.073 0.000 0.819 150 L CB 0.790 42.751 42.059 -0.163 0.000 1.176 150 L HN 0.605 nan 8.230 nan 0.000 0.435 151 V N 0.794 120.744 119.914 0.059 0.000 3.085 151 V HA 0.286 4.403 4.120 -0.004 0.000 0.245 151 V C 0.815 177.017 176.094 0.179 0.000 1.114 151 V CA 0.162 62.529 62.300 0.112 0.000 1.108 151 V CB -0.079 31.648 31.823 -0.160 0.000 0.798 151 V HN 0.815 nan 8.190 nan 0.000 0.471 152 R N -0.128 120.485 120.500 0.188 0.000 2.707 152 R HA 0.602 4.940 4.340 -0.004 0.000 0.272 152 R C -1.743 174.657 176.300 0.166 0.000 1.011 152 R CA -0.936 55.261 56.100 0.161 0.000 0.893 152 R CB 2.283 32.641 30.300 0.097 0.000 1.233 152 R HN 0.218 nan 8.270 nan 0.000 0.464 153 L N 1.485 122.713 121.223 0.008 0.000 2.360 153 L HA 0.124 4.462 4.340 -0.004 0.000 0.276 153 L C 0.302 176.975 176.870 -0.328 0.000 1.121 153 L CA 0.839 55.451 54.840 -0.379 0.000 0.845 153 L CB 0.856 42.687 42.059 -0.381 0.000 1.143 153 L HN 0.747 nan 8.230 nan 0.000 0.452 154 D N 2.126 122.269 120.400 -0.429 0.000 2.431 154 D HA 0.089 4.726 4.640 -0.004 0.000 0.235 154 D C -0.247 175.788 176.300 -0.443 0.000 0.980 154 D CA 0.976 54.779 54.000 -0.327 0.000 0.912 154 D CB 0.324 40.992 40.800 -0.220 0.000 1.056 154 D HN 0.763 nan 8.370 nan 0.000 0.494 155 H N -3.161 115.494 119.070 -0.691 0.000 2.950 155 H HA 0.250 4.804 4.556 -0.004 0.000 0.307 155 H C -1.505 173.391 175.328 -0.720 0.000 1.403 155 H CA -0.862 54.704 56.048 -0.803 0.000 1.145 155 H CB -0.174 29.028 29.762 -0.933 0.000 1.844 155 H HN -0.118 nan 8.280 nan 0.000 0.515 156 F N 0.378 120.240 119.950 -0.146 0.000 2.541 156 F HA 0.477 5.001 4.527 -0.004 0.000 0.331 156 F C 0.507 176.220 175.800 -0.144 0.000 1.057 156 F CA -0.924 56.957 58.000 -0.198 0.000 0.975 156 F CB 1.315 40.172 39.000 -0.239 0.000 1.246 156 F HN 0.523 nan 8.300 nan 0.000 0.484 157 N N 0.953 119.573 118.700 -0.133 0.000 2.371 157 N HA 0.257 4.994 4.740 -0.004 0.000 0.291 157 N C -1.842 173.538 175.510 -0.216 0.000 1.053 157 N CA -0.446 52.428 53.050 -0.295 0.000 0.870 157 N CB 1.927 39.998 38.487 -0.692 0.000 1.503 157 N HN 0.722 nan 8.380 nan 0.000 0.485 158 Q N 1.251 120.908 119.800 -0.238 0.000 2.312 158 Q HA 0.505 4.843 4.340 -0.004 0.000 0.263 158 Q C -0.609 175.340 176.000 -0.085 0.000 0.995 158 Q CA -0.977 54.682 55.803 -0.239 0.000 0.853 158 Q CB 2.750 31.078 28.738 -0.684 0.000 1.300 158 Q HN 0.286 nan 8.270 nan 0.000 0.448 159 V N 1.848 121.832 119.914 0.116 0.000 2.383 159 V HA 0.491 4.609 4.120 -0.004 0.000 0.275 159 V C -0.042 176.170 176.094 0.195 0.000 1.036 159 V CA -0.241 62.125 62.300 0.109 0.000 0.889 159 V CB 1.302 33.186 31.823 0.101 0.000 0.985 159 V HN 0.773 nan 8.190 nan 0.000 0.459 160 T N 6.303 120.920 114.554 0.105 0.000 2.933 160 T HA 0.488 4.835 4.350 -0.004 0.000 0.305 160 T C -2.157 172.565 174.700 0.037 0.000 1.092 160 T CA -1.432 60.735 62.100 0.112 0.000 1.008 160 T CB 2.439 71.398 68.868 0.152 0.000 1.102 160 T HN 0.423 nan 8.240 nan 0.000 0.469 161 P HA 0.106 nan 4.420 nan 0.000 0.222 161 P C -0.006 177.283 177.300 -0.018 0.000 1.153 161 P CA 0.847 63.945 63.100 -0.004 0.000 0.798 161 P CB 0.248 31.941 31.700 -0.012 0.000 0.796 162 D N -0.397 119.994 120.400 -0.014 0.000 2.420 162 D HA 0.130 4.768 4.640 -0.004 0.000 0.255 162 D C 1.089 177.377 176.300 -0.019 0.000 1.185 162 D CA -0.600 53.385 54.000 -0.025 0.000 0.904 162 D CB 1.349 42.137 40.800 -0.021 0.000 1.102 162 D HN -0.313 nan 8.370 nan 0.000 0.534 163 V N 4.999 124.893 119.914 -0.035 0.000 2.307 163 V HA -0.078 4.040 4.120 -0.004 0.000 0.245 163 V C -0.852 175.234 176.094 -0.012 0.000 1.045 163 V CA 1.309 63.590 62.300 -0.031 0.000 1.024 163 V CB -1.092 30.703 31.823 -0.047 0.000 0.651 163 V HN 0.485 nan 8.190 nan 0.000 0.449 164 P HA -0.163 nan 4.420 nan 0.000 0.216 164 P C 1.714 179.027 177.300 0.021 0.000 1.150 164 P CA 1.377 64.480 63.100 0.006 0.000 0.837 164 P CB -0.094 31.606 31.700 -0.001 0.000 0.786 165 R N -0.176 120.334 120.500 0.017 0.000 2.081 165 R HA -0.085 4.253 4.340 -0.004 0.000 0.235 165 R C 2.326 178.669 176.300 0.071 0.000 1.131 165 R CA 2.019 58.136 56.100 0.029 0.000 0.960 165 R CB -1.178 29.125 30.300 0.006 0.000 0.856 165 R HN 0.161 nan 8.270 nan 0.000 0.436 166 G N 0.599 109.441 108.800 0.069 0.000 2.403 166 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.216 166 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.216 166 G C 1.505 176.478 174.900 0.123 0.000 1.154 166 G CA 0.176 45.357 45.100 0.136 0.000 0.784 166 G HN 0.194 nan 8.290 nan 0.000 0.538 167 R N 0.696 121.224 120.500 0.046 0.000 2.081 167 R HA -0.038 4.299 4.340 -0.004 0.000 0.235 167 R C 2.358 178.677 176.300 0.032 0.000 1.131 167 R CA 1.293 57.403 56.100 0.016 0.000 0.960 167 R CB -0.395 29.915 30.300 0.017 0.000 0.856 167 R HN 0.161 nan 8.270 nan 0.000 0.436 168 K N 0.232 120.669 120.400 0.061 0.000 2.032 168 K HA -0.207 4.110 4.320 -0.004 0.000 0.209 168 K C 2.085 178.742 176.600 0.095 0.000 1.048 168 K CA 1.595 57.922 56.287 0.067 0.000 0.927 168 K CB -0.697 31.842 32.500 0.065 0.000 0.712 168 K HN 0.254 nan 8.250 nan 0.000 0.441 169 Y N 1.389 121.698 120.300 0.015 0.000 2.165 169 Y HA -0.183 4.364 4.550 -0.004 0.000 0.286 169 Y C 1.930 177.867 175.900 0.062 0.000 1.155 169 Y CA 1.515 59.635 58.100 0.034 0.000 1.164 169 Y CB -0.504 37.969 38.460 0.021 0.000 0.978 169 Y HN -0.008 nan 8.280 nan 0.000 0.513 170 L N 0.043 121.051 121.223 -0.358 0.000 2.109 170 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 170 L C 2.427 179.254 176.870 -0.072 0.000 1.086 170 L CA 1.408 56.003 54.840 -0.408 0.000 0.760 170 L CB -0.497 41.291 42.059 -0.450 0.000 0.910 170 L HN 0.244 nan 8.230 nan 0.000 0.437 171 E N 0.149 120.333 120.200 -0.026 0.000 2.077 171 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 171 E C 1.663 178.266 176.600 0.005 0.000 0.989 171 E CA 1.355 57.765 56.400 0.017 0.000 0.800 171 E CB -0.039 29.674 29.700 0.022 0.000 0.746 171 E HN 0.445 nan 8.360 nan 0.000 0.452 172 D N 0.696 121.105 120.400 0.014 0.000 2.178 172 D HA -0.131 4.507 4.640 -0.004 0.000 0.201 172 D C 1.850 178.159 176.300 0.014 0.000 0.980 172 D CA 0.672 54.702 54.000 0.050 0.000 0.842 172 D CB -0.119 40.753 40.800 0.121 0.000 0.948 172 D HN 0.151 nan 8.370 nan 0.000 0.472 173 L N -0.657 120.532 121.223 -0.056 0.000 2.465 173 L HA 0.000 4.338 4.340 -0.004 0.000 0.224 173 L C 1.516 178.282 176.870 -0.173 0.000 1.145 173 L CA 0.975 55.708 54.840 -0.178 0.000 0.834 173 L CB -0.022 41.980 42.059 -0.095 0.000 0.944 173 L HN 0.252 nan 8.230 nan 0.000 0.451 174 G N -1.309 107.425 108.800 -0.110 0.000 2.211 174 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.201 174 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.201 174 G C 0.143 174.891 174.900 -0.253 0.000 0.997 174 G CA -0.611 44.367 45.100 -0.203 0.000 0.652 174 G HN 0.132 nan 8.290 nan 0.000 0.500 175 F N 1.294 121.111 119.950 -0.221 0.000 2.484 175 F HA 0.648 5.173 4.527 -0.004 0.000 0.360 175 F C 1.185 176.870 175.800 -0.191 0.000 1.101 175 F CA -0.073 57.789 58.000 -0.229 0.000 1.251 175 F CB 0.715 39.603 39.000 -0.188 0.000 1.132 175 F HN -0.061 nan 8.300 nan 0.000 0.570 176 R N 1.603 122.045 120.500 -0.097 0.000 2.393 176 R HA 0.489 4.826 4.340 -0.004 0.000 0.310 176 R C -1.227 175.144 176.300 0.117 0.000 0.968 176 R CA -0.654 55.433 56.100 -0.021 0.000 0.867 176 R CB 1.486 31.747 30.300 -0.065 0.000 1.124 176 R HN 0.415 nan 8.270 nan 0.000 0.450 177 V N 3.442 123.430 119.914 0.123 0.000 2.585 177 V HA 0.018 4.136 4.120 -0.004 0.000 0.296 177 V C 1.242 177.446 176.094 0.183 0.000 1.035 177 V CA 0.736 63.132 62.300 0.159 0.000 1.084 177 V CB 1.117 33.017 31.823 0.127 0.000 0.953 177 V HN 1.085 nan 8.190 nan 0.000 0.483 178 T N 1.398 116.078 114.554 0.209 0.000 3.087 178 T HA 0.297 4.644 4.350 -0.004 0.000 0.237 178 T C 0.371 175.168 174.700 0.161 0.000 0.990 178 T CA -0.120 62.086 62.100 0.177 0.000 1.160 178 T CB 0.423 69.373 68.868 0.136 0.000 0.923 178 T HN 0.620 nan 8.240 nan 0.000 0.442 179 E N 1.391 121.695 120.200 0.173 0.000 2.393 179 E HA 0.555 4.902 4.350 -0.004 0.000 0.273 179 E C -1.688 175.107 176.600 0.326 0.000 0.918 179 E CA -0.844 55.653 56.400 0.161 0.000 0.773 179 E CB 2.235 31.897 29.700 -0.065 0.000 1.275 179 E HN 0.554 nan 8.360 nan 0.000 0.451 180 D N 0.060 120.665 120.400 0.340 0.000 2.615 180 D HA 0.454 5.091 4.640 -0.004 0.000 0.267 180 D C -0.897 175.654 176.300 0.417 0.000 1.236 180 D CA -0.615 53.646 54.000 0.435 0.000 0.839 180 D CB 0.805 41.782 40.800 0.295 0.000 1.380 180 D HN 0.329 nan 8.370 nan 0.000 0.433 181 I N 0.225 121.043 120.570 0.413 0.000 2.466 181 I HA 0.350 4.517 4.170 -0.004 0.000 0.289 181 I C -0.362 175.973 176.117 0.364 0.000 1.026 181 I CA -0.501 61.017 61.300 0.363 0.000 1.078 181 I CB 1.707 39.898 38.000 0.318 0.000 1.249 181 I HN 0.203 nan 8.210 nan 0.000 0.429 182 Q N 3.753 123.752 119.800 0.332 0.000 2.544 182 Q HA 0.416 4.753 4.340 -0.004 0.000 0.291 182 Q C -1.629 174.571 176.000 0.333 0.000 1.068 182 Q CA -1.027 54.973 55.803 0.328 0.000 0.785 182 Q CB 2.969 31.831 28.738 0.206 0.000 1.481 182 Q HN 0.673 nan 8.270 nan 0.000 0.430 183 D N -1.353 119.255 120.400 0.346 0.000 2.506 183 D HA 0.180 4.818 4.640 -0.004 0.000 0.254 183 D C -0.160 176.278 176.300 0.230 0.000 1.089 183 D CA -0.505 53.676 54.000 0.300 0.000 1.050 183 D CB 0.591 41.609 40.800 0.362 0.000 1.221 183 D HN 0.269 nan 8.370 nan 0.000 0.589 184 D N -0.956 119.587 120.400 0.237 0.000 2.310 184 D HA -0.096 4.542 4.640 -0.004 0.000 0.212 184 D C 0.801 177.186 176.300 0.142 0.000 0.965 184 D CA 0.778 54.886 54.000 0.180 0.000 0.879 184 D CB 0.082 40.990 40.800 0.181 0.000 0.921 184 D HN 0.657 nan 8.370 nan 0.000 0.510 185 E N -0.486 119.804 120.200 0.150 0.000 2.423 185 E HA 0.267 4.614 4.350 -0.004 0.000 0.198 185 E C 0.906 177.555 176.600 0.082 0.000 1.038 185 E CA 0.145 56.610 56.400 0.110 0.000 1.011 185 E CB 0.010 29.778 29.700 0.114 0.000 1.118 185 E HN 0.082 nan 8.360 nan 0.000 0.451 186 G N 1.048 109.897 108.800 0.082 0.000 2.159 186 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.256 186 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.256 186 G C 0.234 175.136 174.900 0.005 0.000 0.977 186 G CA 0.473 45.602 45.100 0.048 0.000 0.652 186 G HN 0.358 nan 8.290 nan 0.000 0.531 187 T N 1.757 116.298 114.554 -0.023 0.000 2.856 187 T HA 0.543 4.891 4.350 -0.004 0.000 0.292 187 T C 0.383 174.931 174.700 -0.254 0.000 0.980 187 T CA 0.489 62.471 62.100 -0.197 0.000 1.091 187 T CB 1.512 70.160 68.868 -0.366 0.000 0.936 187 T HN 0.195 nan 8.240 nan 0.000 0.503 188 T N 3.356 117.750 114.554 -0.267 0.000 2.795 188 T HA 0.322 4.669 4.350 -0.004 0.000 0.282 188 T C 0.076 174.596 174.700 -0.300 0.000 0.980 188 T CA -0.409 61.599 62.100 -0.153 0.000 1.012 188 T CB 0.694 69.539 68.868 -0.038 0.000 0.936 188 T HN 0.568 nan 8.240 nan 0.000 0.457 189 Y N 1.296 121.617 120.300 0.035 0.000 2.524 189 Y HA 0.592 5.140 4.550 -0.003 0.000 0.270 189 Y C 1.153 177.054 175.900 0.001 0.000 1.094 189 Y CA -0.175 57.934 58.100 0.016 0.000 1.276 189 Y CB 0.677 39.146 38.460 0.016 0.000 1.130 189 Y HN 0.768 nan 8.280 nan 0.000 0.536 190 A N -0.268 122.641 122.820 0.148 0.000 2.599 190 A HA 0.829 5.147 4.320 -0.004 0.000 0.294 190 A C -1.671 175.918 177.584 0.009 0.000 1.055 190 A CA -0.171 51.835 52.037 -0.052 0.000 0.683 190 A CB 0.435 19.344 19.000 -0.153 0.000 1.278 190 A HN 0.178 nan 8.150 nan 0.000 0.412 191 A N 0.897 123.588 122.820 -0.214 0.000 2.549 191 A HA 0.790 5.108 4.320 -0.004 0.000 0.297 191 A C -1.544 175.952 177.584 -0.146 0.000 1.061 191 A CA -0.354 51.708 52.037 0.042 0.000 0.690 191 A CB 1.080 20.106 19.000 0.044 0.000 1.287 191 A HN 0.991 nan 8.150 nan 0.000 0.402 192 W N 2.616 123.876 121.300 -0.066 0.000 2.702 192 W HA 0.646 5.304 4.660 -0.004 0.000 0.331 192 W C -0.548 175.968 176.519 -0.006 0.000 1.049 192 W CA -0.556 56.713 57.345 -0.126 0.000 1.230 192 W CB 2.156 31.431 29.460 -0.307 0.000 1.408 192 W HN 0.806 nan 8.180 nan 0.000 0.492 193 M N 2.042 121.794 119.600 0.254 0.000 2.465 193 M HA 0.441 4.918 4.480 -0.004 0.000 0.284 193 M C -1.647 174.895 176.300 0.404 0.000 1.212 193 M CA -0.708 54.756 55.300 0.274 0.000 0.910 193 M CB 2.199 34.897 32.600 0.163 0.000 1.725 193 M HN 0.587 nan 8.290 nan 0.000 0.477 194 H N 0.018 119.246 119.070 0.263 0.000 2.865 194 H HA 0.771 5.325 4.556 -0.004 0.000 0.372 194 H C -0.560 174.768 175.328 0.001 0.000 1.173 194 H CA -0.779 55.376 56.048 0.179 0.000 1.147 194 H CB 1.930 31.735 29.762 0.072 0.000 1.805 194 H HN 0.662 nan 8.280 nan 0.000 0.553 195 R N 0.813 121.189 120.500 -0.207 0.000 2.276 195 R HA 0.041 4.379 4.340 -0.004 0.000 0.195 195 R C 1.280 177.611 176.300 0.051 0.000 0.908 195 R CA 0.959 56.854 56.100 -0.343 0.000 1.083 195 R CB -0.057 29.962 30.300 -0.468 0.000 1.182 195 R HN 0.811 nan 8.270 nan 0.000 0.608 196 K N -0.018 120.482 120.400 0.166 0.000 2.444 196 K HA 0.122 4.439 4.320 -0.004 0.000 0.193 196 K C 0.621 177.296 176.600 0.124 0.000 1.024 196 K CA 0.980 57.337 56.287 0.117 0.000 1.077 196 K CB 0.409 32.944 32.500 0.060 0.000 0.833 196 K HN 0.150 nan 8.250 nan 0.000 0.517 197 G N 1.259 110.137 108.800 0.130 0.000 2.141 197 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.231 197 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.231 197 G C 0.163 174.905 174.900 -0.263 0.000 0.984 197 G CA 0.356 45.331 45.100 -0.209 0.000 0.660 197 G HN 0.632 nan 8.290 nan 0.000 0.525 198 T N -3.553 110.890 114.554 -0.185 0.000 2.889 198 T HA 0.669 5.016 4.350 -0.004 0.000 0.278 198 T C 1.463 176.031 174.700 -0.219 0.000 0.995 198 T CA 0.232 62.246 62.100 -0.142 0.000 0.966 198 T CB 1.700 70.575 68.868 0.011 0.000 1.237 198 T HN 0.509 nan 8.240 nan 0.000 0.591 199 V N 1.384 121.202 119.914 -0.160 0.000 2.490 199 V HA 0.046 4.163 4.120 -0.004 0.000 0.250 199 V C 0.985 177.193 176.094 0.190 0.000 1.061 199 V CA 1.939 64.152 62.300 -0.144 0.000 1.064 199 V CB -1.490 30.192 31.823 -0.233 0.000 0.670 199 V HN 1.092 nan 8.190 nan 0.000 0.461 200 H N -3.331 115.741 119.070 0.003 0.000 3.037 200 H HA 0.387 4.940 4.556 -0.004 0.000 0.336 200 H C -0.567 174.803 175.328 0.070 0.000 1.323 200 H CA -1.052 55.051 56.048 0.091 0.000 1.159 200 H CB 0.966 30.777 29.762 0.082 0.000 1.882 200 H HN -0.068 nan 8.280 nan 0.000 0.535 201 D N -0.034 120.489 120.400 0.205 0.000 2.470 201 D HA 0.062 4.699 4.640 -0.004 0.000 0.238 201 D C 0.157 176.519 176.300 0.102 0.000 1.054 201 D CA 0.811 54.876 54.000 0.107 0.000 0.896 201 D CB 1.556 42.541 40.800 0.310 0.000 1.118 201 D HN 0.476 nan 8.370 nan 0.000 0.497 202 T N -0.571 114.104 114.554 0.201 0.000 2.812 202 T HA 0.677 5.024 4.350 -0.004 0.000 0.294 202 T C -1.880 172.841 174.700 0.035 0.000 1.159 202 T CA -0.529 61.633 62.100 0.103 0.000 1.008 202 T CB 2.099 71.032 68.868 0.108 0.000 1.289 202 T HN 0.009 nan 8.240 nan 0.000 0.514 203 A N 1.629 124.386 122.820 -0.104 0.000 2.594 203 A HA 0.787 5.104 4.320 -0.004 0.000 0.295 203 A C -1.950 175.407 177.584 -0.378 0.000 1.071 203 A CA -0.635 51.196 52.037 -0.343 0.000 0.685 203 A CB 1.219 19.825 19.000 -0.657 0.000 1.285 203 A HN 0.751 nan 8.150 nan 0.000 0.405 204 L N 1.328 122.295 121.223 -0.427 0.000 2.322 204 L HA 0.624 4.962 4.340 -0.004 0.000 0.281 204 L C -0.431 176.228 176.870 -0.353 0.000 1.014 204 L CA -0.439 54.214 54.840 -0.312 0.000 0.815 204 L CB 2.245 44.185 42.059 -0.198 0.000 1.247 204 L HN 0.731 nan 8.230 nan 0.000 0.421 205 T N 1.443 115.846 114.554 -0.252 0.000 2.786 205 T HA 0.366 4.713 4.350 -0.004 0.000 0.283 205 T C 0.385 175.048 174.700 -0.061 0.000 0.992 205 T CA -0.566 61.421 62.100 -0.189 0.000 0.954 205 T CB 1.651 70.369 68.868 -0.250 0.000 0.934 205 T HN 0.733 nan 8.240 nan 0.000 0.440 206 G N 1.662 110.459 108.800 -0.005 0.000 2.313 206 G HA2 0.504 4.462 3.960 -0.004 0.000 0.250 206 G HA3 0.504 4.462 3.960 -0.004 0.000 0.250 206 G C 0.282 175.210 174.900 0.046 0.000 1.281 206 G CA 0.106 45.217 45.100 0.018 0.000 0.917 206 G HN 1.027 nan 8.290 nan 0.000 0.501 207 G N 1.864 110.684 108.800 0.032 0.000 2.328 207 G HA2 0.312 4.269 3.960 -0.004 0.000 0.295 207 G HA3 0.312 4.269 3.960 -0.004 0.000 0.295 207 G C -0.899 174.016 174.900 0.024 0.000 1.413 207 G CA -1.150 43.974 45.100 0.040 0.000 0.817 207 G HN 0.618 nan 8.290 nan 0.000 0.546 208 N N 0.078 118.788 118.700 0.016 0.000 2.454 208 N HA 0.511 5.249 4.740 -0.004 0.000 0.260 208 N C 0.479 175.985 175.510 -0.006 0.000 1.218 208 N CA 1.135 54.183 53.050 -0.002 0.000 0.904 208 N CB 1.440 39.922 38.487 -0.009 0.000 1.065 208 N HN 1.128 nan 8.380 nan 0.000 0.462 209 G N 1.033 109.817 108.800 -0.027 0.000 2.649 209 G HA2 0.482 4.439 3.960 -0.004 0.000 0.290 209 G HA3 0.482 4.439 3.960 -0.004 0.000 0.290 209 G C -3.196 171.622 174.900 -0.136 0.000 1.426 209 G CA -0.924 44.147 45.100 -0.049 0.000 0.794 209 G HN 0.282 nan 8.290 nan 0.000 0.483 210 P HA 0.409 nan 4.420 nan 0.000 0.281 210 P C -0.771 176.324 177.300 -0.343 0.000 1.252 210 P CA -0.104 62.661 63.100 -0.559 0.000 0.778 210 P CB 1.371 32.276 31.700 -1.326 0.000 0.895 211 R N 1.709 122.179 120.500 -0.050 0.000 2.740 211 R HA 0.549 4.886 4.340 -0.004 0.000 0.273 211 R C -0.950 175.490 176.300 0.234 0.000 0.998 211 R CA -1.244 54.875 56.100 0.032 0.000 0.900 211 R CB 1.770 32.071 30.300 0.002 0.000 1.223 211 R HN 0.333 nan 8.270 nan 0.000 0.466 212 L N 2.771 124.083 121.223 0.148 0.000 2.257 212 L HA 0.238 4.575 4.340 -0.004 0.000 0.290 212 L C 1.097 177.992 176.870 0.042 0.000 1.044 212 L CA 0.144 55.056 54.840 0.120 0.000 0.810 212 L CB 0.612 42.696 42.059 0.040 0.000 1.193 212 L HN 0.643 nan 8.230 nan 0.000 0.425 213 H N 5.045 124.078 119.070 -0.061 0.000 2.307 213 H HA 0.045 4.598 4.556 -0.004 0.000 0.303 213 H C -0.345 175.017 175.328 0.056 0.000 1.073 213 H CA 1.734 57.724 56.048 -0.097 0.000 1.338 213 H CB 0.416 30.055 29.762 -0.206 0.000 1.389 213 H HN 0.796 nan 8.280 nan 0.000 0.503 214 H N -3.060 116.117 119.070 0.179 0.000 2.967 214 H HA 0.370 4.923 4.556 -0.004 0.000 0.318 214 H C -1.602 173.825 175.328 0.166 0.000 1.375 214 H CA -0.775 55.390 56.048 0.195 0.000 1.132 214 H CB 0.845 30.824 29.762 0.362 0.000 1.848 214 H HN -0.063 nan 8.280 nan 0.000 0.524 215 V N 0.561 120.650 119.914 0.291 0.000 2.555 215 V HA 0.696 4.813 4.120 -0.004 0.000 0.302 215 V C 0.114 176.242 176.094 0.057 0.000 1.038 215 V CA -0.397 61.981 62.300 0.129 0.000 0.887 215 V CB 1.212 33.111 31.823 0.127 0.000 0.991 215 V HN 1.009 nan 8.190 nan 0.000 0.434 216 A N 4.200 126.810 122.820 -0.349 0.000 2.331 216 A HA 0.914 5.232 4.320 -0.004 0.000 0.320 216 A C -1.193 176.065 177.584 -0.544 0.000 1.138 216 A CA -0.329 51.454 52.037 -0.424 0.000 0.790 216 A CB 0.732 19.073 19.000 -1.100 0.000 1.206 216 A HN 0.601 nan 8.150 nan 0.000 0.470 217 F N 1.099 121.005 119.950 -0.074 0.000 2.507 217 F HA 0.599 5.123 4.527 -0.005 0.000 0.327 217 F C 1.076 176.902 175.800 0.043 0.000 1.068 217 F CA -0.092 57.895 58.000 -0.022 0.000 0.965 217 F CB 2.370 41.381 39.000 0.018 0.000 1.192 217 F HN 0.646 nan 8.300 nan 0.000 0.476 218 S N -0.236 115.614 115.700 0.251 0.000 2.690 218 S HA 0.839 5.307 4.470 -0.004 0.000 0.291 218 S C -0.364 174.315 174.600 0.131 0.000 1.138 218 S CA -0.467 57.865 58.200 0.220 0.000 1.013 218 S CB 1.654 64.979 63.200 0.208 0.000 1.053 218 S HN 0.738 nan 8.310 nan 0.000 0.539 219 T N -1.971 112.635 114.554 0.086 0.000 2.910 219 T HA 0.498 4.846 4.350 -0.004 0.000 0.287 219 T C 0.475 175.180 174.700 0.009 0.000 1.050 219 T CA -0.678 61.413 62.100 -0.015 0.000 1.011 219 T CB 0.725 69.577 68.868 -0.027 0.000 1.195 219 T HN 0.715 nan 8.240 nan 0.000 0.540 220 H N -0.056 119.068 119.070 0.089 0.000 2.333 220 H HA 0.213 4.766 4.556 -0.005 0.000 0.302 220 H C 0.731 176.058 175.328 -0.001 0.000 1.075 220 H CA 1.050 57.153 56.048 0.091 0.000 1.348 220 H CB 0.332 30.191 29.762 0.162 0.000 1.393 220 H HN 0.570 nan 8.280 nan 0.000 0.509 221 E N -0.685 119.511 120.200 -0.007 0.000 2.433 221 E HA 0.185 4.533 4.350 -0.004 0.000 0.273 221 E C 0.112 176.521 176.600 -0.319 0.000 0.950 221 E CA -0.646 55.643 56.400 -0.186 0.000 0.796 221 E CB 2.065 31.598 29.700 -0.278 0.000 1.330 221 E HN 0.084 nan 8.360 nan 0.000 0.455 222 K N 0.267 120.461 120.400 -0.343 0.000 2.097 222 K HA -0.171 4.147 4.320 -0.004 0.000 0.205 222 K C 1.906 178.304 176.600 -0.338 0.000 1.050 222 K CA 1.705 57.676 56.287 -0.525 0.000 0.938 222 K CB -0.299 31.640 32.500 -0.936 0.000 0.718 222 K HN 0.508 nan 8.250 nan 0.000 0.442 223 H N 0.205 119.197 119.070 -0.131 0.000 2.456 223 H HA -0.015 4.538 4.556 -0.005 0.000 0.296 223 H C 1.193 176.517 175.328 -0.007 0.000 1.079 223 H CA 1.698 57.715 56.048 -0.052 0.000 1.322 223 H CB -0.580 29.164 29.762 -0.029 0.000 1.388 223 H HN 0.243 nan 8.280 nan 0.000 0.538 224 N N 0.507 119.000 118.700 -0.344 0.000 2.188 224 N HA -0.049 4.688 4.740 -0.004 0.000 0.184 224 N C 1.539 177.025 175.510 -0.041 0.000 1.018 224 N CA 1.607 54.578 53.050 -0.131 0.000 0.858 224 N CB -0.051 38.327 38.487 -0.182 0.000 0.989 224 N HN 0.347 nan 8.380 nan 0.000 0.426 225 I N 0.663 121.233 120.570 0.000 0.000 2.252 225 I HA -0.196 3.971 4.170 -0.004 0.000 0.245 225 I C 1.622 177.802 176.117 0.104 0.000 1.102 225 I CA 0.617 61.971 61.300 0.089 0.000 1.385 225 I CB -0.214 37.924 38.000 0.230 0.000 1.064 225 I HN 0.132 nan 8.210 nan 0.000 0.414 226 I N 0.778 121.429 120.570 0.135 0.000 2.194 226 I HA -0.325 3.842 4.170 -0.004 0.000 0.246 226 I C 2.633 178.789 176.117 0.066 0.000 1.093 226 I CA 1.727 63.099 61.300 0.120 0.000 1.355 226 I CB -1.450 36.624 38.000 0.123 0.000 1.046 226 I HN 0.362 nan 8.210 nan 0.000 0.413 227 Q N 1.448 121.281 119.800 0.054 0.000 2.135 227 Q HA -0.161 4.176 4.340 -0.004 0.000 0.204 227 Q C 2.123 178.117 176.000 -0.009 0.000 0.981 227 Q CA 1.707 57.525 55.803 0.024 0.000 0.856 227 Q CB -0.485 28.268 28.738 0.025 0.000 0.902 227 Q HN 0.566 nan 8.270 nan 0.000 0.425 228 I N -0.363 120.195 120.570 -0.020 0.000 2.163 228 I HA -0.379 3.789 4.170 -0.004 0.000 0.243 228 I C 2.292 178.393 176.117 -0.027 0.000 1.085 228 I CA 1.084 62.355 61.300 -0.049 0.000 1.347 228 I CB -0.480 37.486 38.000 -0.057 0.000 1.044 228 I HN 0.327 nan 8.210 nan 0.000 0.408 229 C N 0.658 119.959 119.300 0.001 0.000 2.413 229 C HA -0.194 4.264 4.460 -0.004 0.000 0.276 229 C C 2.476 177.470 174.990 0.007 0.000 1.236 229 C CA 0.801 59.825 59.018 0.011 0.000 1.735 229 C CB -1.094 26.661 27.740 0.025 0.000 2.031 229 C HN 0.532 nan 8.230 nan 0.000 0.474 230 D N 0.467 120.873 120.400 0.009 0.000 2.117 230 D HA -0.135 4.502 4.640 -0.004 0.000 0.197 230 D C 2.144 178.440 176.300 -0.006 0.000 0.987 230 D CA 1.186 55.189 54.000 0.006 0.000 0.829 230 D CB -0.476 40.330 40.800 0.010 0.000 0.961 230 D HN 0.564 nan 8.370 nan 0.000 0.460 231 K N 0.164 120.552 120.400 -0.020 0.000 2.097 231 K HA -0.044 4.274 4.320 -0.004 0.000 0.205 231 K C 2.180 178.762 176.600 -0.031 0.000 1.050 231 K CA 0.696 56.963 56.287 -0.034 0.000 0.938 231 K CB 0.004 32.469 32.500 -0.059 0.000 0.718 231 K HN 0.037 nan 8.250 nan 0.000 0.442 232 M N -0.153 119.431 119.600 -0.027 0.000 2.159 232 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 232 M C 2.193 178.493 176.300 0.000 0.000 1.063 232 M CA 1.626 56.919 55.300 -0.011 0.000 1.110 232 M CB -0.319 32.283 32.600 0.002 0.000 1.374 232 M HN 0.373 nan 8.290 nan 0.000 0.411 233 G N 0.084 108.885 108.800 0.002 0.000 2.418 233 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.217 233 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.217 233 G C 1.631 176.531 174.900 0.000 0.000 1.158 233 G CA 0.946 46.048 45.100 0.004 0.000 0.771 233 G HN 0.533 nan 8.290 nan 0.000 0.545 234 A N 0.471 123.288 122.820 -0.004 0.000 1.933 234 A HA 0.148 4.465 4.320 -0.004 0.000 0.218 234 A C 2.276 179.855 177.584 -0.007 0.000 1.175 234 A CA 1.000 53.034 52.037 -0.007 0.000 0.628 234 A CB -0.326 18.667 19.000 -0.011 0.000 0.814 234 A HN 0.352 nan 8.150 nan 0.000 0.444 235 L N -1.587 119.631 121.223 -0.009 0.000 2.610 235 L HA 0.048 4.385 4.340 -0.004 0.000 0.232 235 L C 0.537 177.407 176.870 0.000 0.000 1.149 235 L CA -0.119 54.717 54.840 -0.007 0.000 0.872 235 L CB -0.120 41.932 42.059 -0.013 0.000 0.992 235 L HN 0.304 nan 8.230 nan 0.000 0.447 236 R N 0.817 121.318 120.500 0.002 0.000 3.525 236 R HA -0.176 4.161 4.340 -0.004 0.000 0.276 236 R C 0.420 176.725 176.300 0.008 0.000 1.116 236 R CA 1.034 57.137 56.100 0.005 0.000 0.745 236 R CB -2.284 28.018 30.300 0.003 0.000 1.185 236 R HN 0.596 nan 8.270 nan 0.000 0.454 237 I N -2.807 117.772 120.570 0.014 0.000 3.654 237 I HA 0.162 4.329 4.170 -0.004 0.000 0.337 237 I C 1.441 177.575 176.117 0.029 0.000 1.568 237 I CA 0.090 61.404 61.300 0.024 0.000 1.115 237 I CB 0.831 38.855 38.000 0.041 0.000 1.300 237 I HN 0.017 nan 8.210 nan 0.000 0.471 238 S N 0.783 116.495 115.700 0.020 0.000 2.442 238 S HA -0.233 4.234 4.470 -0.004 0.000 0.236 238 S C 1.558 176.171 174.600 0.021 0.000 1.007 238 S CA 1.393 59.606 58.200 0.021 0.000 0.965 238 S CB -0.618 62.591 63.200 0.015 0.000 0.773 238 S HN 0.748 nan 8.310 nan 0.000 0.504 239 D N 1.509 121.918 120.400 0.015 0.000 2.310 239 D HA -0.136 4.502 4.640 -0.004 0.000 0.212 239 D C 1.483 177.791 176.300 0.013 0.000 0.965 239 D CA 0.494 54.499 54.000 0.008 0.000 0.879 239 D CB -0.343 40.456 40.800 -0.001 0.000 0.921 239 D HN 0.304 nan 8.370 nan 0.000 0.510 240 R N 0.309 120.826 120.500 0.028 0.000 2.317 240 R HA 0.295 4.632 4.340 -0.004 0.000 0.208 240 R C 0.484 176.831 176.300 0.077 0.000 0.914 240 R CA -0.275 55.849 56.100 0.041 0.000 1.060 240 R CB -0.083 30.251 30.300 0.057 0.000 1.015 240 R HN 0.328 nan 8.270 nan 0.000 0.498 241 I N 1.400 122.010 120.570 0.068 0.000 2.301 241 I HA 0.048 4.215 4.170 -0.004 0.000 0.292 241 I C 1.621 177.787 176.117 0.082 0.000 1.046 241 I CA -0.015 61.334 61.300 0.082 0.000 1.282 241 I CB 1.252 39.287 38.000 0.057 0.000 1.409 241 I HN 0.097 nan 8.210 nan 0.000 0.484 242 E N 6.614 126.891 120.200 0.128 0.000 2.075 242 E HA 0.054 4.401 4.350 -0.004 0.000 0.190 242 E C 0.682 177.358 176.600 0.127 0.000 0.969 242 E CA 0.427 56.901 56.400 0.124 0.000 0.815 242 E CB 0.634 30.435 29.700 0.167 0.000 0.776 242 E HN 0.568 nan 8.360 nan 0.000 0.457 243 R N -1.152 119.466 120.500 0.197 0.000 2.536 243 R HA 0.432 4.769 4.340 -0.004 0.000 0.269 243 R C -0.850 175.572 176.300 0.204 0.000 1.113 243 R CA 0.316 56.525 56.100 0.181 0.000 0.948 243 R CB 1.600 32.011 30.300 0.185 0.000 1.237 243 R HN 0.295 nan 8.270 nan 0.000 0.441 244 G N 3.188 112.017 108.800 0.048 0.000 2.466 244 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.316 244 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.316 244 G C -2.752 172.062 174.900 -0.142 0.000 1.270 244 G CA -0.585 44.407 45.100 -0.180 0.000 0.982 244 G HN 0.577 nan 8.290 nan 0.000 0.506 245 P HA 0.581 nan 4.420 nan 0.000 0.274 245 P C 0.405 177.218 177.300 -0.812 0.000 1.246 245 P CA 0.824 63.580 63.100 -0.574 0.000 0.795 245 P CB 1.343 32.837 31.700 -0.344 0.000 1.006 246 G N -0.011 107.761 108.800 -1.714 0.000 2.645 246 G HA2 0.535 4.493 3.960 -0.004 0.000 0.292 246 G HA3 0.535 4.493 3.960 -0.004 0.000 0.292 246 G C -1.632 172.093 174.900 -1.959 0.000 1.415 246 G CA -0.818 43.185 45.100 -1.828 0.000 0.785 246 G HN 0.600 nan 8.290 nan 0.000 0.483 247 R N 0.194 119.649 120.500 -1.741 0.000 2.338 247 R HA 0.488 4.825 4.340 -0.004 0.000 0.317 247 R C -0.435 175.644 176.300 -0.369 0.000 0.968 247 R CA -0.599 55.017 56.100 -0.806 0.000 0.849 247 R CB 0.102 30.021 30.300 -0.636 0.000 1.128 247 R HN 0.549 nan 8.270 nan 0.000 0.448 248 H N 2.195 121.208 119.070 -0.095 0.000 2.690 248 H HA 0.154 4.707 4.556 -0.005 0.000 0.365 248 H C 0.972 176.130 175.328 -0.283 0.000 1.142 248 H CA 0.836 56.745 56.048 -0.231 0.000 1.417 248 H CB 1.631 31.229 29.762 -0.275 0.000 1.446 248 H HN 0.893 nan 8.280 nan 0.000 0.599 249 G N 2.037 110.698 108.800 -0.233 0.000 2.551 249 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.214 249 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.214 249 G C 0.194 174.769 174.900 -0.542 0.000 1.250 249 G CA 0.015 44.842 45.100 -0.454 0.000 0.825 249 G HN 0.457 nan 8.290 nan 0.000 0.549 250 V N 2.058 121.369 119.914 -1.005 0.000 2.584 250 V HA 0.231 4.348 4.120 -0.004 0.000 0.303 250 V C 1.504 177.259 176.094 -0.565 0.000 1.035 250 V CA 1.656 63.468 62.300 -0.812 0.000 1.172 250 V CB 0.446 31.436 31.823 -1.389 0.000 0.896 250 V HN 1.408 nan 8.190 nan 0.000 0.486 251 S N 3.214 118.733 115.700 -0.302 0.000 1.961 251 S HA -0.325 4.142 4.470 -0.004 0.000 0.239 251 S C 1.013 175.630 174.600 0.028 0.000 1.051 251 S CA 1.428 59.536 58.200 -0.154 0.000 1.476 251 S CB -1.790 61.302 63.200 -0.179 0.000 1.861 251 S HN 1.958 nan 8.310 nan 0.000 0.559 252 N N 1.003 119.688 118.700 -0.024 0.000 2.778 252 N HA -0.170 4.568 4.740 -0.004 0.000 0.249 252 N C -0.018 175.460 175.510 -0.052 0.000 1.069 252 N CA 2.053 55.065 53.050 -0.064 0.000 0.831 252 N CB -1.640 36.849 38.487 0.004 0.000 1.142 252 N HN 1.871 nan 8.380 nan 0.000 0.573 253 A N -0.246 122.530 122.820 -0.073 0.000 2.302 253 A HA 0.528 4.846 4.320 -0.004 0.000 0.285 253 A C 0.005 177.556 177.584 -0.055 0.000 1.105 253 A CA -0.405 51.511 52.037 -0.202 0.000 0.816 253 A CB 0.202 18.691 19.000 -0.853 0.000 1.067 253 A HN 0.312 nan 8.150 nan 0.000 0.489 254 F N 2.119 121.952 119.950 -0.195 0.000 2.412 254 F HA 0.529 5.052 4.527 -0.005 0.000 0.348 254 F C -0.131 175.577 175.800 -0.153 0.000 1.102 254 F CA 0.407 58.298 58.000 -0.182 0.000 1.196 254 F CB 0.599 39.532 39.000 -0.113 0.000 1.144 254 F HN 0.612 nan 8.300 nan 0.000 0.541 255 Y N 4.721 124.626 120.300 -0.657 0.000 2.625 255 Y HA 0.777 5.324 4.550 -0.005 0.000 0.338 255 Y C -2.359 173.233 175.900 -0.514 0.000 1.123 255 Y CA -1.837 55.963 58.100 -0.500 0.000 1.046 255 Y CB 1.279 39.319 38.460 -0.700 0.000 1.299 255 Y HN 0.686 nan 8.280 nan 0.000 0.464 256 L N 2.154 123.230 121.223 -0.246 0.000 2.505 256 L HA 0.627 4.964 4.340 -0.004 0.000 0.259 256 L C -2.425 174.331 176.870 -0.191 0.000 0.952 256 L CA -0.883 53.843 54.840 -0.189 0.000 0.840 256 L CB 2.119 44.112 42.059 -0.108 0.000 1.358 256 L HN 0.719 nan 8.230 nan 0.000 0.409 257 Y N 5.228 125.646 120.300 0.196 0.000 2.341 257 Y HA 0.744 5.291 4.550 -0.005 0.000 0.338 257 Y C 0.187 176.183 175.900 0.160 0.000 0.965 257 Y CA -0.620 57.605 58.100 0.209 0.000 1.108 257 Y CB 1.646 40.286 38.460 0.299 0.000 1.180 257 Y HN 0.601 nan 8.280 nan 0.000 0.458 258 I N 0.647 121.397 120.570 0.300 0.000 3.002 258 I HA 0.741 4.909 4.170 -0.004 0.000 0.310 258 I C -1.622 174.622 176.117 0.211 0.000 1.087 258 I CA -1.392 60.052 61.300 0.240 0.000 1.017 258 I CB 2.616 40.763 38.000 0.246 0.000 1.226 258 I HN 0.412 nan 8.210 nan 0.000 0.443 259 L N 2.959 124.246 121.223 0.107 0.000 2.333 259 L HA 0.413 4.751 4.340 -0.004 0.000 0.280 259 L C -0.505 176.130 176.870 -0.391 0.000 1.004 259 L CA -0.774 54.035 54.840 -0.053 0.000 0.820 259 L CB 1.622 43.643 42.059 -0.063 0.000 1.247 259 L HN 0.708 nan 8.230 nan 0.000 0.416 260 D N 3.810 123.862 120.400 -0.580 0.000 2.414 260 D HA 0.144 4.782 4.640 -0.004 0.000 0.251 260 D C -2.061 173.830 176.300 -0.681 0.000 1.252 260 D CA -1.848 51.412 54.000 -1.233 0.000 0.999 260 D CB 0.669 41.043 40.800 -0.710 0.000 1.093 260 D HN 0.139 nan 8.370 nan 0.000 0.515 261 P HA -0.050 nan 4.420 nan 0.000 0.221 261 P C 0.196 177.359 177.300 -0.227 0.000 1.145 261 P CA 1.116 64.036 63.100 -0.299 0.000 0.795 261 P CB 0.157 31.749 31.700 -0.181 0.000 0.775 262 D N -1.396 118.851 120.400 -0.255 0.000 2.388 262 D HA 0.081 4.719 4.640 -0.004 0.000 0.221 262 D C 0.168 176.234 176.300 -0.390 0.000 1.133 262 D CA -0.029 53.785 54.000 -0.310 0.000 0.831 262 D CB -0.396 40.176 40.800 -0.381 0.000 0.962 262 D HN 0.099 nan 8.370 nan 0.000 0.502 263 N N 1.442 119.964 118.700 -0.297 0.000 2.741 263 N HA -0.158 4.579 4.740 -0.004 0.000 0.251 263 N C -0.448 174.954 175.510 -0.180 0.000 1.112 263 N CA 0.556 53.472 53.050 -0.223 0.000 0.750 263 N CB -1.083 37.295 38.487 -0.180 0.000 1.119 263 N HN 0.465 nan 8.380 nan 0.000 0.561 264 H N 1.033 120.063 119.070 -0.067 0.000 2.886 264 H HA 0.107 4.660 4.556 -0.004 0.000 0.329 264 H C 1.052 176.393 175.328 0.021 0.000 1.044 264 H CA 0.305 56.349 56.048 -0.007 0.000 1.456 264 H CB 0.662 30.462 29.762 0.062 0.000 1.464 264 H HN 0.155 nan 8.280 nan 0.000 0.573 265 R N 3.851 124.455 120.500 0.174 0.000 2.254 265 R HA 0.247 4.584 4.340 -0.004 0.000 0.318 265 R C -0.790 175.702 176.300 0.319 0.000 1.031 265 R CA -0.587 55.623 56.100 0.184 0.000 0.905 265 R CB 0.266 30.606 30.300 0.067 0.000 1.050 265 R HN 0.409 nan 8.270 nan 0.000 0.456 266 I N 3.590 124.369 120.570 0.349 0.000 2.433 266 I HA 0.271 4.439 4.170 -0.004 0.000 0.292 266 I C -0.050 176.258 176.117 0.319 0.000 1.001 266 I CA -0.552 60.982 61.300 0.390 0.000 1.119 266 I CB 1.625 39.893 38.000 0.447 0.000 1.289 266 I HN 0.721 nan 8.210 nan 0.000 0.438 267 E N 6.059 126.406 120.200 0.245 0.000 2.191 267 E HA 0.479 4.827 4.350 -0.004 0.000 0.278 267 E C -1.132 175.531 176.600 0.105 0.000 0.972 267 E CA -0.698 55.708 56.400 0.011 0.000 0.804 267 E CB 1.499 31.124 29.700 -0.126 0.000 1.110 267 E HN 0.316 nan 8.360 nan 0.000 0.394 268 I N 4.306 124.916 120.570 0.068 0.000 2.392 268 I HA 0.320 4.488 4.170 -0.004 0.000 0.295 268 I C -0.665 175.579 176.117 0.213 0.000 0.985 268 I CA -0.633 60.754 61.300 0.145 0.000 1.221 268 I CB 0.589 38.643 38.000 0.091 0.000 1.366 268 I HN 0.587 nan 8.210 nan 0.000 0.467 269 Y N 4.031 124.397 120.300 0.109 0.000 2.479 269 Y HA 0.560 5.108 4.550 -0.004 0.000 0.338 269 Y C -0.761 175.240 175.900 0.167 0.000 1.055 269 Y CA -0.311 57.890 58.100 0.168 0.000 1.023 269 Y CB 2.076 40.669 38.460 0.221 0.000 1.287 269 Y HN 0.676 nan 8.280 nan 0.000 0.447 270 T N 4.926 119.453 114.554 -0.044 0.000 2.932 270 T HA 0.321 4.668 4.350 -0.004 0.000 0.318 270 T C -1.355 173.280 174.700 -0.108 0.000 1.265 270 T CA -0.234 61.865 62.100 -0.002 0.000 1.036 270 T CB 1.414 70.320 68.868 0.063 0.000 1.209 270 T HN 0.832 nan 8.240 nan 0.000 0.484 271 Q N 1.345 121.128 119.800 -0.027 0.000 2.479 271 Q HA -0.139 4.199 4.340 -0.004 0.000 0.282 271 Q C -0.379 175.607 176.000 -0.023 0.000 1.279 271 Q CA 0.961 56.766 55.803 0.002 0.000 0.815 271 Q CB -1.225 27.525 28.738 0.019 0.000 1.204 271 Q HN 0.878 nan 8.270 nan 0.000 0.444 272 D N -0.033 120.328 120.400 -0.066 0.000 2.356 272 D HA 0.240 4.877 4.640 -0.004 0.000 0.258 272 D C 0.337 176.674 176.300 0.063 0.000 1.279 272 D CA 0.151 54.132 54.000 -0.031 0.000 1.016 272 D CB 0.276 41.036 40.800 -0.067 0.000 1.107 272 D HN 0.269 nan 8.370 nan 0.000 0.544 273 Y N -3.591 116.739 120.300 0.051 0.000 2.650 273 Y HA 0.504 5.051 4.550 -0.004 0.000 0.331 273 Y C -0.675 175.273 175.900 0.081 0.000 1.082 273 Y CA -1.948 56.191 58.100 0.065 0.000 1.171 273 Y CB 0.392 38.873 38.460 0.035 0.000 1.326 273 Y HN 0.390 nan 8.280 nan 0.000 0.513 274 Y N 1.626 122.045 120.300 0.199 0.000 2.377 274 Y HA 0.367 4.914 4.550 -0.005 0.000 0.330 274 Y C 0.770 176.730 175.900 0.101 0.000 1.108 274 Y CA 0.338 58.487 58.100 0.081 0.000 1.308 274 Y CB 1.319 39.826 38.460 0.078 0.000 1.216 274 Y HN 0.856 nan 8.280 nan 0.000 0.518 275 T N 0.372 114.456 114.554 -0.783 0.000 3.111 275 T HA 0.203 4.550 4.350 -0.004 0.000 0.284 275 T C 1.500 175.694 174.700 -0.842 0.000 0.983 275 T CA 0.189 61.873 62.100 -0.695 0.000 0.900 275 T CB -0.071 68.374 68.868 -0.705 0.000 1.132 275 T HN 0.748 nan 8.240 nan 0.000 0.531 276 G N 1.350 109.307 108.800 -1.405 0.000 2.470 276 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.220 276 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.220 276 G C 0.175 174.986 174.900 -0.149 0.000 1.121 276 G CA 0.112 44.877 45.100 -0.558 0.000 0.766 276 G HN 0.465 nan 8.290 nan 0.000 0.553 277 D N 0.339 120.652 120.400 -0.144 0.000 2.382 277 D HA 0.209 4.846 4.640 -0.004 0.000 0.245 277 D C -1.003 175.320 176.300 0.039 0.000 1.120 277 D CA -1.855 52.184 54.000 0.066 0.000 0.890 277 D CB 1.700 42.582 40.800 0.136 0.000 1.201 277 D HN 0.057 nan 8.370 nan 0.000 0.433 278 P HA -0.077 nan 4.420 nan 0.000 0.229 278 P C 0.218 177.545 177.300 0.046 0.000 1.160 278 P CA 0.762 63.891 63.100 0.047 0.000 0.777 278 P CB 0.322 32.043 31.700 0.035 0.000 0.814 279 D N -1.294 119.133 120.400 0.045 0.000 2.427 279 D HA -0.004 4.633 4.640 -0.004 0.000 0.224 279 D C 0.201 176.527 176.300 0.043 0.000 1.157 279 D CA -0.892 53.132 54.000 0.041 0.000 0.828 279 D CB -1.570 39.252 40.800 0.036 0.000 0.974 279 D HN -0.045 nan 8.370 nan 0.000 0.498 280 N N 2.180 120.907 118.700 0.045 0.000 2.223 280 N HA -0.026 4.711 4.740 -0.004 0.000 0.271 280 N C -2.300 173.239 175.510 0.049 0.000 1.315 280 N CA -0.549 52.526 53.050 0.041 0.000 0.835 280 N CB 0.351 38.851 38.487 0.023 0.000 1.066 280 N HN -0.026 nan 8.380 nan 0.000 0.486 281 P HA 0.051 nan 4.420 nan 0.000 0.267 281 P C -0.516 176.806 177.300 0.036 0.000 1.209 281 P CA -0.195 62.917 63.100 0.020 0.000 0.763 281 P CB 0.396 32.088 31.700 -0.013 0.000 0.816 282 T N 1.280 115.861 114.554 0.045 0.000 2.899 282 T HA 0.525 4.872 4.350 -0.004 0.000 0.295 282 T C 0.164 174.883 174.700 0.031 0.000 1.033 282 T CA -0.547 61.592 62.100 0.064 0.000 1.084 282 T CB 0.354 69.267 68.868 0.075 0.000 0.979 282 T HN 0.163 nan 8.240 nan 0.000 0.532 283 I N 1.655 122.255 120.570 0.049 0.000 2.447 283 I HA 0.322 4.489 4.170 -0.004 0.000 0.287 283 I C -0.106 176.040 176.117 0.048 0.000 1.023 283 I CA -0.789 60.498 61.300 -0.021 0.000 1.083 283 I CB 2.278 40.252 38.000 -0.042 0.000 1.245 283 I HN 0.660 nan 8.210 nan 0.000 0.434 284 T N 4.450 118.997 114.554 -0.013 0.000 2.779 284 T HA 0.438 4.785 4.350 -0.004 0.000 0.280 284 T C -1.098 173.629 174.700 0.045 0.000 0.987 284 T CA -0.375 61.785 62.100 0.100 0.000 0.966 284 T CB 0.698 69.625 68.868 0.099 0.000 0.933 284 T HN 0.283 nan 8.240 nan 0.000 0.442 285 W N 2.392 123.734 121.300 0.070 0.000 2.570 285 W HA 0.452 5.108 4.660 -0.007 0.000 0.337 285 W C 0.601 177.174 176.519 0.091 0.000 1.067 285 W CA -0.876 56.512 57.345 0.072 0.000 1.229 285 W CB 0.702 30.179 29.460 0.029 0.000 1.355 285 W HN 0.470 nan 8.180 nan 0.000 0.555 286 N N 1.486 120.392 118.700 0.345 0.000 2.520 286 N HA -0.002 4.735 4.740 -0.004 0.000 0.273 286 N C 0.745 176.317 175.510 0.103 0.000 1.155 286 N CA 0.035 53.241 53.050 0.261 0.000 0.967 286 N CB 1.837 40.546 38.487 0.370 0.000 1.092 286 N HN 0.506 nan 8.380 nan 0.000 0.457 287 V N 4.446 124.313 119.914 -0.078 0.000 2.720 287 V HA -0.151 3.967 4.120 -0.004 0.000 0.256 287 V C 1.469 177.224 176.094 -0.565 0.000 1.082 287 V CA 1.566 63.622 62.300 -0.408 0.000 1.101 287 V CB -0.799 30.513 31.823 -0.851 0.000 0.693 287 V HN 0.677 nan 8.190 nan 0.000 0.479 288 H N -0.945 117.953 119.070 -0.287 0.000 2.539 288 H HA 0.159 4.713 4.556 -0.004 0.000 0.267 288 H C 0.509 175.302 175.328 -0.892 0.000 0.982 288 H CA 0.335 56.061 56.048 -0.537 0.000 1.146 288 H CB 0.013 29.444 29.762 -0.551 0.000 1.382 288 H HN 0.436 nan 8.280 nan 0.000 0.577 289 D N 1.329 121.311 120.400 -0.696 0.000 2.338 289 D HA -0.072 4.566 4.640 -0.004 0.000 0.255 289 D C 0.994 177.037 176.300 -0.428 0.000 1.237 289 D CA -0.098 53.362 54.000 -0.900 0.000 0.883 289 D CB 0.427 41.171 40.800 -0.093 0.000 1.087 289 D HN 0.059 nan 8.370 nan 0.000 0.485 290 N N 2.829 121.290 118.700 -0.399 0.000 2.571 290 N HA -0.086 4.651 4.740 -0.004 0.000 0.189 290 N C 0.844 176.308 175.510 -0.077 0.000 1.154 290 N CA 0.762 53.717 53.050 -0.159 0.000 0.907 290 N CB 0.214 38.690 38.487 -0.018 0.000 0.977 290 N HN 0.482 nan 8.380 nan 0.000 0.449 291 Q N -0.840 118.942 119.800 -0.029 0.000 2.282 291 Q HA 0.097 4.435 4.340 -0.004 0.000 0.206 291 Q C 1.497 177.512 176.000 0.026 0.000 0.878 291 Q CA -0.218 55.622 55.803 0.062 0.000 0.944 291 Q CB 0.478 29.252 28.738 0.059 0.000 1.100 291 Q HN 0.486 nan 8.270 nan 0.000 0.509 292 R N 0.308 120.699 120.500 -0.182 0.000 2.090 292 R HA -0.015 4.323 4.340 -0.004 0.000 0.228 292 R C 1.612 177.487 176.300 -0.709 0.000 1.110 292 R CA 0.926 56.589 56.100 -0.729 0.000 0.973 292 R CB 0.067 30.121 30.300 -0.409 0.000 0.869 292 R HN 0.058 nan 8.270 nan 0.000 0.440 293 R N -0.077 120.193 120.500 -0.383 0.000 2.121 293 R HA 0.109 4.447 4.340 -0.004 0.000 0.206 293 R C -0.206 175.965 176.300 -0.216 0.000 1.094 293 R CA 0.636 56.535 56.100 -0.335 0.000 1.055 293 R CB 0.246 30.339 30.300 -0.345 0.000 0.964 293 R HN 0.171 nan 8.270 nan 0.000 0.473 294 D N -0.274 120.030 120.400 -0.159 0.000 2.425 294 D HA 0.029 4.667 4.640 -0.004 0.000 0.240 294 D C 0.290 176.575 176.300 -0.024 0.000 1.080 294 D CA -0.467 53.478 54.000 -0.093 0.000 0.836 294 D CB 0.767 41.532 40.800 -0.057 0.000 1.125 294 D HN 0.152 nan 8.370 nan 0.000 0.525 295 W N 4.570 125.695 121.300 -0.291 0.000 2.392 295 W HA -0.113 4.550 4.660 0.005 0.000 0.279 295 W C -0.010 176.568 176.519 0.099 0.000 1.225 295 W CA 0.208 57.480 57.345 -0.122 0.000 1.233 295 W CB 0.128 29.500 29.460 -0.147 0.000 1.122 295 W HN 0.613 nan 8.180 nan 0.000 0.561 296 W N 0.322 121.676 121.300 0.090 0.000 3.256 296 W HA 0.278 4.934 4.660 -0.006 0.000 0.269 296 W C 1.848 178.346 176.519 -0.036 0.000 1.310 296 W CA 0.607 57.938 57.345 -0.024 0.000 1.673 296 W CB -1.414 28.064 29.460 0.029 0.000 1.115 296 W HN 0.222 nan 8.180 nan 0.000 0.686 297 G N 0.863 109.745 108.800 0.136 0.000 2.179 297 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.260 297 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.260 297 G C 0.410 175.339 174.900 0.048 0.000 0.977 297 G CA -0.044 45.099 45.100 0.072 0.000 0.641 297 G HN 0.161 nan 8.290 nan 0.000 0.533 298 N N 2.030 120.784 118.700 0.090 0.000 2.454 298 N HA 0.323 5.060 4.740 -0.004 0.000 0.254 298 N C -1.973 173.535 175.510 -0.004 0.000 1.228 298 N CA -0.608 52.481 53.050 0.066 0.000 0.900 298 N CB 0.854 39.409 38.487 0.114 0.000 1.089 298 N HN 0.259 nan 8.380 nan 0.000 0.449 299 P HA 0.065 nan 4.420 nan 0.000 0.275 299 P C -0.487 176.774 177.300 -0.065 0.000 1.228 299 P CA -0.259 62.818 63.100 -0.037 0.000 0.786 299 P CB 0.721 32.427 31.700 0.009 0.000 0.927 300 V N 3.880 123.743 119.914 -0.085 0.000 2.408 300 V HA 0.053 4.170 4.120 -0.004 0.000 0.267 300 V C 0.977 177.018 176.094 -0.088 0.000 1.047 300 V CA -0.605 61.583 62.300 -0.187 0.000 0.937 300 V CB 0.810 32.439 31.823 -0.325 0.000 0.999 300 V HN 0.431 nan 8.190 nan 0.000 0.472 301 V N 4.576 124.434 119.914 -0.094 0.000 2.694 301 V HA 0.147 4.264 4.120 -0.004 0.000 0.306 301 V C -1.414 174.715 176.094 0.058 0.000 1.054 301 V CA -0.708 61.581 62.300 -0.018 0.000 1.161 301 V CB 0.282 32.097 31.823 -0.012 0.000 0.916 301 V HN 0.663 nan 8.190 nan 0.000 0.490 302 P HA -0.103 nan 4.420 nan 0.000 0.218 302 P C 1.953 179.355 177.300 0.171 0.000 1.149 302 P CA 1.823 65.038 63.100 0.193 0.000 0.817 302 P CB 0.003 31.781 31.700 0.129 0.000 0.785 303 S N -2.391 113.365 115.700 0.094 0.000 2.419 303 S HA -0.203 4.264 4.470 -0.004 0.000 0.233 303 S C 1.903 176.525 174.600 0.037 0.000 1.016 303 S CA 0.492 58.723 58.200 0.051 0.000 0.974 303 S CB -1.735 61.474 63.200 0.015 0.000 0.786 303 S HN 0.219 nan 8.310 nan 0.000 0.492 304 W N 1.341 122.563 121.300 -0.129 0.000 2.363 304 W HA -0.061 4.598 4.660 -0.002 0.000 0.296 304 W C 1.471 177.949 176.519 -0.069 0.000 1.212 304 W CA 1.219 58.441 57.345 -0.204 0.000 1.260 304 W CB -0.258 28.950 29.460 -0.421 0.000 1.131 304 W HN 0.328 nan 8.180 nan 0.000 0.530 305 Y N -1.109 119.348 120.300 0.262 0.000 2.490 305 Y HA 0.005 4.552 4.550 -0.005 0.000 0.285 305 Y C 2.676 178.606 175.900 0.050 0.000 1.117 305 Y CA 1.609 59.810 58.100 0.168 0.000 1.262 305 Y CB -0.846 37.718 38.460 0.175 0.000 1.043 305 Y HN -0.004 nan 8.280 nan 0.000 0.553 306 T N -3.804 110.843 114.554 0.155 0.000 3.000 306 T HA 0.133 4.481 4.350 -0.004 0.000 0.248 306 T C 0.419 175.113 174.700 -0.010 0.000 1.034 306 T CA 0.078 62.223 62.100 0.075 0.000 1.060 306 T CB 0.194 69.104 68.868 0.070 0.000 0.983 306 T HN -0.154 nan 8.240 nan 0.000 0.482 307 E N 1.469 121.623 120.200 -0.078 0.000 2.179 307 E HA 0.797 5.144 4.350 -0.004 0.000 0.275 307 E C -0.736 175.719 176.600 -0.242 0.000 0.945 307 E CA -0.637 55.685 56.400 -0.130 0.000 0.792 307 E CB 1.917 31.544 29.700 -0.121 0.000 1.125 307 E HN 0.547 nan 8.360 nan 0.000 0.397 308 A N 1.422 124.134 122.820 -0.181 0.000 2.597 308 A HA 0.529 4.846 4.320 -0.004 0.000 0.292 308 A C -0.780 176.754 177.584 -0.084 0.000 1.057 308 A CA -0.730 51.192 52.037 -0.191 0.000 0.674 308 A CB 1.121 20.033 19.000 -0.146 0.000 1.278 308 A HN 0.407 nan 8.150 nan 0.000 0.416 309 S N 0.975 116.661 115.700 -0.023 0.000 2.584 309 S HA 0.349 4.817 4.470 -0.004 0.000 0.273 309 S C 0.206 174.814 174.600 0.014 0.000 1.311 309 S CA -0.466 57.764 58.200 0.050 0.000 1.034 309 S CB 0.643 63.980 63.200 0.227 0.000 0.939 309 S HN 0.585 nan 8.310 nan 0.000 0.513 310 K N 1.116 121.518 120.400 0.003 0.000 2.397 310 K HA 0.241 4.559 4.320 -0.004 0.000 0.265 310 K C 0.067 176.642 176.600 -0.041 0.000 0.982 310 K CA -0.249 56.018 56.287 -0.033 0.000 0.931 310 K CB 0.203 32.684 32.500 -0.033 0.000 0.943 310 K HN 0.464 nan 8.250 nan 0.000 0.501 311 V N -0.165 119.686 119.914 -0.104 0.000 2.864 311 V HA 0.569 4.686 4.120 -0.004 0.000 0.314 311 V C -0.694 175.323 176.094 -0.128 0.000 1.073 311 V CA -1.133 61.092 62.300 -0.125 0.000 0.956 311 V CB 1.347 33.047 31.823 -0.205 0.000 1.023 311 V HN 0.551 nan 8.190 nan 0.000 0.435 312 L N 2.657 123.814 121.223 -0.111 0.000 2.344 312 L HA 0.611 4.948 4.340 -0.004 0.000 0.272 312 L C -0.069 176.735 176.870 -0.110 0.000 1.035 312 L CA -0.741 54.041 54.840 -0.098 0.000 0.807 312 L CB 1.739 43.752 42.059 -0.076 0.000 1.237 312 L HN 1.000 nan 8.230 nan 0.000 0.442 313 D N 0.790 121.132 120.400 -0.095 0.000 2.478 313 D HA 0.177 4.815 4.640 -0.004 0.000 0.269 313 D C 0.819 177.077 176.300 -0.070 0.000 1.232 313 D CA -0.477 53.470 54.000 -0.088 0.000 1.059 313 D CB 0.733 41.486 40.800 -0.078 0.000 1.104 313 D HN 0.364 nan 8.370 nan 0.000 0.566 314 L N -0.739 120.450 121.223 -0.056 0.000 2.465 314 L HA -0.004 4.333 4.340 -0.004 0.000 0.224 314 L C 0.968 177.836 176.870 -0.004 0.000 1.145 314 L CA 0.766 55.582 54.840 -0.041 0.000 0.834 314 L CB -0.316 41.733 42.059 -0.018 0.000 0.944 314 L HN 0.338 nan 8.230 nan 0.000 0.451 315 D N -0.028 120.367 120.400 -0.009 0.000 2.349 315 D HA 0.070 4.708 4.640 -0.004 0.000 0.215 315 D C 1.647 177.944 176.300 -0.006 0.000 1.016 315 D CA 1.006 55.007 54.000 0.002 0.000 0.870 315 D CB 0.718 41.516 40.800 -0.004 0.000 0.917 315 D HN 0.334 nan 8.370 nan 0.000 0.524 316 G N 1.063 109.850 108.800 -0.022 0.000 2.157 316 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.239 316 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.239 316 G C 0.173 175.054 174.900 -0.031 0.000 0.982 316 G CA -0.422 44.663 45.100 -0.025 0.000 0.650 316 G HN 0.181 nan 8.290 nan 0.000 0.527 317 N N 0.058 118.736 118.700 -0.036 0.000 2.509 317 N HA 0.460 5.198 4.740 -0.004 0.000 0.287 317 N C 0.595 176.071 175.510 -0.056 0.000 1.121 317 N CA -0.306 52.719 53.050 -0.041 0.000 0.977 317 N CB 1.792 40.257 38.487 -0.037 0.000 1.167 317 N HN 0.073 nan 8.380 nan 0.000 0.476 318 V N 2.250 122.130 119.914 -0.056 0.000 2.585 318 V HA -0.043 4.075 4.120 -0.004 0.000 0.296 318 V C 0.869 176.911 176.094 -0.087 0.000 1.035 318 V CA -0.131 62.127 62.300 -0.071 0.000 1.084 318 V CB 0.302 32.088 31.823 -0.061 0.000 0.953 318 V HN 0.445 nan 8.190 nan 0.000 0.483 319 Q N 3.135 122.864 119.800 -0.118 0.000 2.311 319 Q HA 0.110 4.447 4.340 -0.004 0.000 0.272 319 Q C 0.345 176.270 176.000 -0.126 0.000 1.012 319 Q CA 0.204 55.923 55.803 -0.141 0.000 0.891 319 Q CB 0.670 29.280 28.738 -0.212 0.000 1.201 319 Q HN 0.826 nan 8.270 nan 0.000 0.391 320 E N 2.420 122.555 120.200 -0.108 0.000 2.415 320 E HA 0.038 4.386 4.350 -0.004 0.000 0.262 320 E C -0.593 175.943 176.600 -0.107 0.000 1.038 320 E CA -0.067 56.278 56.400 -0.092 0.000 0.921 320 E CB 0.556 30.210 29.700 -0.076 0.000 0.950 320 E HN 0.445 nan 8.360 nan 0.000 0.438 321 I N 4.965 125.482 120.570 -0.088 0.000 2.385 321 I HA 0.244 4.412 4.170 -0.004 0.000 0.294 321 I C -0.069 176.007 176.117 -0.068 0.000 0.988 321 I CA -0.539 60.709 61.300 -0.087 0.000 1.265 321 I CB 1.096 39.053 38.000 -0.072 0.000 1.388 321 I HN 0.427 nan 8.210 nan 0.000 0.480 322 I N 5.685 126.215 120.570 -0.067 0.000 2.404 322 I HA 0.296 4.464 4.170 -0.004 0.000 0.293 322 I C -0.073 176.022 176.117 -0.036 0.000 0.992 322 I CA -0.736 60.534 61.300 -0.050 0.000 1.149 322 I CB 1.476 39.444 38.000 -0.053 0.000 1.315 322 I HN 0.534 nan 8.210 nan 0.000 0.446 323 E N 4.995 125.178 120.200 -0.028 0.000 2.338 323 E HA 0.186 4.533 4.350 -0.004 0.000 0.272 323 E C -0.097 176.494 176.600 -0.015 0.000 1.029 323 E CA -0.579 55.811 56.400 -0.018 0.000 0.872 323 E CB 1.221 30.913 29.700 -0.014 0.000 1.015 323 E HN 0.369 nan 8.360 nan 0.000 0.417 324 R N 1.475 121.969 120.500 -0.009 0.000 2.489 324 R HA -0.016 4.321 4.340 -0.004 0.000 0.287 324 R C 0.796 177.091 176.300 -0.008 0.000 1.053 324 R CA 0.589 56.684 56.100 -0.009 0.000 1.036 324 R CB 0.429 30.728 30.300 -0.001 0.000 0.966 324 R HN 0.668 nan 8.270 nan 0.000 0.432 325 T N -0.743 113.803 114.554 -0.014 0.000 3.000 325 T HA 0.088 4.435 4.350 -0.004 0.000 0.248 325 T C 0.369 175.060 174.700 -0.015 0.000 1.034 325 T CA -0.309 61.784 62.100 -0.011 0.000 1.060 325 T CB 0.182 69.043 68.868 -0.012 0.000 0.983 325 T HN 0.452 nan 8.240 nan 0.000 0.482 326 D N 2.740 123.119 120.400 -0.034 0.000 2.354 326 D HA 0.169 4.806 4.640 -0.004 0.000 0.238 326 D C -0.066 176.215 176.300 -0.031 0.000 1.250 326 D CA -0.001 53.964 54.000 -0.058 0.000 0.911 326 D CB 0.271 40.994 40.800 -0.127 0.000 1.163 326 D HN 0.251 nan 8.370 nan 0.000 0.456 327 D N -0.303 120.085 120.400 -0.020 0.000 2.449 327 D HA -0.027 4.610 4.640 -0.004 0.000 0.236 327 D C 0.165 176.563 176.300 0.163 0.000 1.149 327 D CA 0.378 54.432 54.000 0.090 0.000 0.878 327 D CB 0.391 41.303 40.800 0.188 0.000 1.198 327 D HN 0.045 nan 8.370 nan 0.000 0.446 328 S N 0.854 116.635 115.700 0.135 0.000 2.499 328 S HA 0.017 4.485 4.470 -0.004 0.000 0.275 328 S C 1.151 175.768 174.600 0.027 0.000 1.257 328 S CA -0.555 57.695 58.200 0.084 0.000 1.050 328 S CB 0.959 64.166 63.200 0.012 0.000 0.937 328 S HN 0.437 nan 8.310 nan 0.000 0.490 329 E N 3.892 124.063 120.200 -0.047 0.000 2.058 329 E HA -0.191 4.157 4.350 -0.004 0.000 0.194 329 E C 1.828 178.049 176.600 -0.631 0.000 0.997 329 E CA 1.548 57.685 56.400 -0.438 0.000 0.801 329 E CB -0.184 29.280 29.700 -0.392 0.000 0.746 329 E HN 0.858 nan 8.360 nan 0.000 0.450 330 L N 0.931 121.677 121.223 -0.795 0.000 1.990 330 L HA -0.261 4.076 4.340 -0.004 0.000 0.213 330 L C 2.325 179.050 176.870 -0.243 0.000 1.072 330 L CA 1.820 56.293 54.840 -0.610 0.000 0.755 330 L CB -0.247 41.627 42.059 -0.309 0.000 0.889 330 L HN 0.181 nan 8.230 nan 0.000 0.432 331 E N -0.357 119.758 120.200 -0.142 0.000 2.106 331 E HA -0.177 4.170 4.350 -0.004 0.000 0.192 331 E C 2.156 178.748 176.600 -0.014 0.000 0.984 331 E CA 1.735 58.113 56.400 -0.037 0.000 0.806 331 E CB -0.416 29.289 29.700 0.008 0.000 0.750 331 E HN 0.664 nan 8.360 nan 0.000 0.458 332 V N -0.451 119.427 119.914 -0.059 0.000 3.217 332 V HA -0.041 4.077 4.120 -0.004 0.000 0.264 332 V C 2.037 178.094 176.094 -0.061 0.000 1.135 332 V CA 1.822 64.119 62.300 -0.005 0.000 1.142 332 V CB -0.611 31.193 31.823 -0.031 0.000 0.754 332 V HN 0.257 nan 8.190 nan 0.000 0.484 333 T N -0.593 113.865 114.554 -0.161 0.000 3.085 333 T HA 0.253 4.600 4.350 -0.004 0.000 0.241 333 T C 1.577 176.255 174.700 -0.037 0.000 0.988 333 T CA 1.014 63.023 62.100 -0.152 0.000 1.117 333 T CB -0.029 68.692 68.868 -0.245 0.000 0.978 333 T HN 0.661 nan 8.240 nan 0.000 0.454 334 I N -0.833 119.724 120.570 -0.021 0.000 4.327 334 I HA 0.590 4.757 4.170 -0.004 0.000 0.331 334 I C 1.080 177.232 176.117 0.058 0.000 1.348 334 I CA -0.904 60.417 61.300 0.035 0.000 1.152 334 I CB 0.066 38.101 38.000 0.057 0.000 1.151 334 I HN 0.233 nan 8.210 nan 0.000 0.410 335 G N 0.876 109.704 108.800 0.046 0.000 2.653 335 G HA2 0.411 4.368 3.960 -0.004 0.000 0.265 335 G HA3 0.411 4.368 3.960 -0.004 0.000 0.265 335 G C 1.021 175.972 174.900 0.086 0.000 1.237 335 G CA 0.109 45.245 45.100 0.060 0.000 0.946 335 G HN 0.286 nan 8.290 nan 0.000 0.522 336 A N -0.926 121.943 122.820 0.082 0.000 2.024 336 A HA -0.017 4.300 4.320 -0.004 0.000 0.220 336 A C 1.626 179.277 177.584 0.111 0.000 1.164 336 A CA 1.887 53.980 52.037 0.092 0.000 0.643 336 A CB -0.084 18.961 19.000 0.075 0.000 0.806 336 A HN 0.475 nan 8.150 nan 0.000 0.451 337 D N -0.708 119.761 120.400 0.114 0.000 2.395 337 D HA 0.204 4.841 4.640 -0.004 0.000 0.213 337 D C 0.905 177.322 176.300 0.195 0.000 1.110 337 D CA 0.494 54.578 54.000 0.140 0.000 0.835 337 D CB 0.225 41.097 40.800 0.119 0.000 0.965 337 D HN 0.374 nan 8.370 nan 0.000 0.505 338 G N 0.664 109.573 108.800 0.182 0.000 2.580 338 G HA2 0.480 4.437 3.960 -0.004 0.000 0.278 338 G HA3 0.480 4.437 3.960 -0.004 0.000 0.278 338 G C -0.509 174.581 174.900 0.316 0.000 1.212 338 G CA -0.396 44.824 45.100 0.200 0.000 0.939 338 G HN 0.122 nan 8.290 nan 0.000 0.513 339 F N -0.899 119.123 119.950 0.119 0.000 2.693 339 F HA 0.744 5.267 4.527 -0.007 0.000 0.309 339 F C -0.534 175.334 175.800 0.115 0.000 1.129 339 F CA -0.875 57.134 58.000 0.014 0.000 0.948 339 F CB 1.528 40.468 39.000 -0.101 0.000 1.315 339 F HN 0.855 nan 8.300 nan 0.000 0.447 340 S N 1.822 117.531 115.700 0.015 0.000 2.607 340 S HA 0.891 5.358 4.470 -0.004 0.000 0.273 340 S C -1.437 173.262 174.600 0.165 0.000 1.148 340 S CA -0.716 57.441 58.200 -0.071 0.000 0.833 340 S CB 1.959 65.115 63.200 -0.074 0.000 1.130 340 S HN 1.486 nan 8.310 nan 0.000 0.470 341 F N -1.288 118.749 119.950 0.144 0.000 2.603 341 F HA 0.813 5.336 4.527 -0.007 0.000 0.317 341 F C 0.708 176.573 175.800 0.110 0.000 1.066 341 F CA -0.934 57.135 58.000 0.116 0.000 0.941 341 F CB 1.255 40.348 39.000 0.155 0.000 1.291 341 F HN 0.496 nan 8.300 nan 0.000 0.472 342 T N -0.278 114.475 114.554 0.331 0.000 2.953 342 T HA 0.216 4.564 4.350 -0.004 0.000 0.247 342 T C 0.484 175.398 174.700 0.357 0.000 1.029 342 T CA 0.590 62.834 62.100 0.239 0.000 1.144 342 T CB -0.101 68.844 68.868 0.129 0.000 0.870 342 T HN 0.449 nan 8.240 nan 0.000 0.446 343 R N 1.279 121.972 120.500 0.323 0.000 2.393 343 R HA 0.664 5.002 4.340 -0.004 0.000 0.315 343 R C -0.604 175.687 176.300 -0.014 0.000 0.952 343 R CA -0.522 55.690 56.100 0.187 0.000 0.842 343 R CB 1.378 31.719 30.300 0.069 0.000 1.163 343 R HN 0.269 nan 8.270 nan 0.000 0.450 344 A N 1.860 124.494 122.820 -0.311 0.000 2.566 344 A HA 0.337 4.654 4.320 -0.004 0.000 0.245 344 A C 1.394 178.736 177.584 -0.403 0.000 1.056 344 A CA 1.164 52.673 52.037 -0.880 0.000 0.757 344 A CB -0.483 18.155 19.000 -0.603 0.000 0.979 344 A HN 1.018 nan 8.150 nan 0.000 0.508 345 G N 1.676 110.251 108.800 -0.375 0.000 2.199 345 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.254 345 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.254 345 G C 0.057 174.900 174.900 -0.095 0.000 0.982 345 G CA 0.517 45.512 45.100 -0.175 0.000 0.632 345 G HN 1.057 nan 8.290 nan 0.000 0.529 346 D N 0.343 120.701 120.400 -0.071 0.000 2.233 346 D HA 0.518 5.155 4.640 -0.004 0.000 0.240 346 D C 1.352 177.660 176.300 0.013 0.000 1.074 346 D CA -0.643 53.345 54.000 -0.021 0.000 0.838 346 D CB 0.894 41.690 40.800 -0.007 0.000 1.124 346 D HN 0.081 nan 8.370 nan 0.000 0.475 347 E N 1.730 121.936 120.200 0.010 0.000 2.152 347 E HA -0.064 4.284 4.350 -0.004 0.000 0.192 347 E C -0.225 176.380 176.600 0.008 0.000 0.983 347 E CA 0.656 57.078 56.400 0.036 0.000 0.818 347 E CB 0.057 29.764 29.700 0.012 0.000 0.758 347 E HN 0.551 nan 8.360 nan 0.000 0.467 348 D N 0.411 120.804 120.400 -0.011 0.000 2.450 348 D HA 0.150 4.787 4.640 -0.004 0.000 0.247 348 D C 1.102 177.368 176.300 -0.057 0.000 1.162 348 D CA 1.084 55.065 54.000 -0.032 0.000 0.879 348 D CB 0.667 41.456 40.800 -0.017 0.000 1.163 348 D HN 0.267 nan 8.370 nan 0.000 0.472 349 G N 1.726 110.445 108.800 -0.134 0.000 2.143 349 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.249 349 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.249 349 G C 0.418 175.065 174.900 -0.421 0.000 0.981 349 G CA 0.282 45.252 45.100 -0.218 0.000 0.665 349 G HN 0.500 nan 8.290 nan 0.000 0.528 350 S N -0.828 114.636 115.700 -0.394 0.000 2.651 350 S HA 0.809 5.277 4.470 -0.004 0.000 0.291 350 S C -0.763 173.428 174.600 -0.682 0.000 1.141 350 S CA -0.396 57.586 58.200 -0.363 0.000 1.027 350 S CB 1.097 64.291 63.200 -0.009 0.000 1.043 350 S HN 0.338 nan 8.310 nan 0.000 0.530 351 Y N 0.904 121.160 120.300 -0.074 0.000 2.406 351 Y HA 0.421 4.974 4.550 0.005 0.000 0.340 351 Y C 0.115 175.892 175.900 -0.206 0.000 0.975 351 Y CA -0.762 57.310 58.100 -0.046 0.000 1.056 351 Y CB 1.246 39.712 38.460 0.009 0.000 1.210 351 Y HN 0.590 nan 8.280 nan 0.000 0.448 352 H N 1.699 120.928 119.070 0.265 0.000 2.727 352 H HA 0.394 4.945 4.556 -0.009 0.000 0.330 352 H C 0.767 176.202 175.328 0.178 0.000 0.986 352 H CA -0.324 55.854 56.048 0.216 0.000 1.251 352 H CB 1.838 31.672 29.762 0.120 0.000 1.493 352 H HN 0.968 nan 8.280 nan 0.000 0.515 353 G N 3.406 112.357 108.800 0.251 0.000 2.155 353 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.257 353 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.257 353 G C 0.088 175.078 174.900 0.150 0.000 0.983 353 G CA 0.801 46.009 45.100 0.180 0.000 0.676 353 G HN 0.758 nan 8.290 nan 0.000 0.528 354 Q N -1.950 117.946 119.800 0.159 0.000 2.685 354 Q HA 0.795 5.133 4.340 -0.004 0.000 0.301 354 Q C -0.174 175.881 176.000 0.092 0.000 0.924 354 Q CA -0.569 55.309 55.803 0.126 0.000 0.755 354 Q CB 0.705 29.521 28.738 0.130 0.000 1.470 354 Q HN 1.316 nan 8.270 nan 0.000 0.434 355 A N 1.049 123.896 122.820 0.045 0.000 2.259 355 A HA 0.617 4.934 4.320 -0.004 0.000 0.278 355 A C 0.226 177.637 177.584 -0.289 0.000 1.107 355 A CA 0.037 52.044 52.037 -0.049 0.000 0.828 355 A CB 0.295 19.308 19.000 0.022 0.000 1.111 355 A HN 0.821 nan 8.150 nan 0.000 0.498 356 S N 0.073 115.437 115.700 -0.560 0.000 2.589 356 S HA 0.346 4.813 4.470 -0.004 0.000 0.265 356 S C 0.137 174.447 174.600 -0.484 0.000 1.342 356 S CA 0.234 57.745 58.200 -1.149 0.000 1.005 356 S CB 0.455 63.191 63.200 -0.773 0.000 0.909 356 S HN 0.777 nan 8.310 nan 0.000 0.555 357 K N -0.298 119.861 120.400 -0.401 0.000 3.553 357 K HA -0.175 4.142 4.320 -0.004 0.000 0.303 357 K C 0.931 177.377 176.600 -0.258 0.000 1.327 357 K CA 1.203 57.396 56.287 -0.157 0.000 0.983 357 K CB -2.241 30.229 32.500 -0.051 0.000 1.275 357 K HN 1.912 nan 8.250 nan 0.000 0.453 358 G N -0.223 108.439 108.800 -0.230 0.000 2.184 358 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.206 358 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.206 358 G C -0.092 174.616 174.900 -0.319 0.000 0.995 358 G CA -0.013 44.932 45.100 -0.259 0.000 0.651 358 G HN 0.101 nan 8.290 nan 0.000 0.511 359 F N 1.657 121.596 119.950 -0.018 0.000 2.399 359 F HA 0.682 5.208 4.527 -0.002 0.000 0.328 359 F C 0.816 176.618 175.800 0.004 0.000 1.084 359 F CA -0.447 57.549 58.000 -0.006 0.000 1.053 359 F CB 1.449 40.439 39.000 -0.017 0.000 1.209 359 F HN 0.297 nan 8.300 nan 0.000 0.502 360 K N 1.549 122.094 120.400 0.242 0.000 2.280 360 K HA 0.699 5.017 4.320 -0.004 0.000 0.234 360 K C -1.151 175.522 176.600 0.122 0.000 1.028 360 K CA -0.857 55.520 56.287 0.150 0.000 0.882 360 K CB 1.171 33.741 32.500 0.116 0.000 1.194 360 K HN 0.541 nan 8.250 nan 0.000 0.458 361 L N 1.843 123.119 121.223 0.088 0.000 2.455 361 L HA 0.191 4.528 4.340 -0.004 0.000 0.272 361 L C 0.926 177.827 176.870 0.052 0.000 1.174 361 L CA -0.199 54.679 54.840 0.064 0.000 0.869 361 L CB 0.475 42.572 42.059 0.063 0.000 1.130 361 L HN 0.917 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.818 108.800 0.030 0.000 5.446 362 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 362 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 362 G CA 0.000 45.113 45.100 0.022 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925