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 3ecj_1_C 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 LDGNVQEIIL 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 0.000 176.589 176.600 -0.018 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 6.051 126.615 120.570 -0.009 0.000 2.379 5 I HA 0.152 4.324 4.170 0.002 0.000 0.290 5 I C -2.167 173.948 176.117 -0.004 0.000 1.063 5 I CA -1.610 59.680 61.300 -0.016 0.000 1.351 5 I CB 0.298 38.293 38.000 -0.009 0.000 1.410 5 I HN -0.065 nan 8.210 nan 0.000 0.505 6 P HA 0.056 nan 4.420 nan 0.000 0.275 6 P C -0.817 176.449 177.300 -0.055 0.000 1.228 6 P CA -0.619 62.456 63.100 -0.042 0.000 0.786 6 P CB 0.815 32.478 31.700 -0.062 0.000 0.927 7 K N 3.638 124.013 120.400 -0.042 0.000 2.349 7 K HA 0.273 4.594 4.320 0.002 0.000 0.289 7 K C -2.092 174.441 176.600 -0.112 0.000 1.064 7 K CA -1.586 54.671 56.287 -0.050 0.000 0.947 7 K CB -0.386 32.111 32.500 -0.004 0.000 1.007 7 K HN 0.283 nan 8.250 nan 0.000 0.478 8 P HA -0.068 nan 4.420 nan 0.000 0.269 8 P C 0.560 177.787 177.300 -0.121 0.000 1.215 8 P CA -0.513 62.425 63.100 -0.271 0.000 0.780 8 P CB 0.804 32.130 31.700 -0.623 0.000 0.898 9 V N 0.729 120.588 119.914 -0.091 0.000 2.427 9 V HA -0.144 3.977 4.120 0.002 0.000 0.248 9 V C 1.259 177.343 176.094 -0.016 0.000 1.051 9 V CA 1.782 64.057 62.300 -0.042 0.000 1.048 9 V CB -1.255 30.546 31.823 -0.036 0.000 0.666 9 V HN 0.689 nan 8.190 nan 0.000 0.456 10 A N 2.219 125.025 122.820 -0.024 0.000 2.498 10 A HA 0.330 4.652 4.320 0.002 0.000 0.239 10 A C -1.904 175.758 177.584 0.129 0.000 1.068 10 A CA -0.677 51.382 52.037 0.037 0.000 0.766 10 A CB -0.528 18.493 19.000 0.036 0.000 1.003 10 A HN 0.340 nan 8.150 nan 0.000 0.497 11 P HA 0.332 nan 4.420 nan 0.000 0.275 11 P C -0.198 177.122 177.300 0.033 0.000 1.228 11 P CA 0.008 63.146 63.100 0.064 0.000 0.786 11 P CB 0.859 32.559 31.700 -0.000 0.000 0.927 12 A N 5.120 127.864 122.820 -0.126 0.000 2.462 12 A HA 0.378 4.700 4.320 0.002 0.000 0.243 12 A C -1.851 175.504 177.584 -0.382 0.000 1.076 12 A CA -1.122 50.581 52.037 -0.556 0.000 0.773 12 A CB -1.223 17.458 19.000 -0.532 0.000 1.010 12 A HN 0.453 nan 8.150 nan 0.000 0.493 13 P HA 0.056 nan 4.420 nan 0.000 0.269 13 P C -0.814 176.333 177.300 -0.254 0.000 1.209 13 P CA -0.139 62.783 63.100 -0.297 0.000 0.776 13 P CB 0.563 32.045 31.700 -0.364 0.000 0.876 14 D N 2.793 123.092 120.400 -0.168 0.000 2.352 14 D HA 0.174 4.815 4.640 0.002 0.000 0.245 14 D C -0.222 176.002 176.300 -0.127 0.000 1.224 14 D CA -0.176 53.733 54.000 -0.151 0.000 0.879 14 D CB -0.422 40.314 40.800 -0.106 0.000 1.057 14 D HN 0.194 nan 8.370 nan 0.000 0.491 15 I N 5.030 125.486 120.570 -0.190 0.000 2.342 15 I HA 0.073 4.245 4.170 0.002 0.000 0.291 15 I C 1.567 177.592 176.117 -0.154 0.000 1.010 15 I CA -0.633 60.574 61.300 -0.154 0.000 1.308 15 I CB 1.652 39.481 38.000 -0.284 0.000 1.400 15 I HN 0.318 nan 8.210 nan 0.000 0.488 16 L N 6.030 127.215 121.223 -0.062 0.000 2.084 16 L HA 0.133 4.475 4.340 0.002 0.000 0.202 16 L C 0.700 177.550 176.870 -0.033 0.000 1.074 16 L CA 0.860 55.677 54.840 -0.038 0.000 0.757 16 L CB -0.177 41.882 42.059 -0.000 0.000 0.918 16 L HN 0.704 nan 8.230 nan 0.000 0.444 17 R N -1.792 118.714 120.500 0.010 0.000 2.828 17 R HA 0.225 4.567 4.340 0.002 0.000 0.280 17 R C -1.018 175.353 176.300 0.118 0.000 1.020 17 R CA -0.900 55.225 56.100 0.041 0.000 0.855 17 R CB 0.345 30.639 30.300 -0.010 0.000 1.278 17 R HN -0.003 nan 8.270 nan 0.000 0.495 18 C N 0.928 120.241 119.300 0.023 0.000 2.653 18 C HA 0.713 5.174 4.460 0.002 0.000 0.421 18 C C 1.200 176.023 174.990 -0.279 0.000 1.334 18 C CA 0.613 59.434 59.018 -0.329 0.000 1.885 18 C CB 0.005 27.215 27.740 -0.883 0.000 2.645 18 C HN 0.885 nan 8.230 nan 0.000 0.601 19 A N 3.698 126.410 122.820 -0.179 0.000 1.964 19 A HA 0.541 4.863 4.320 0.002 0.000 0.198 19 A C 0.172 177.856 177.584 0.168 0.000 1.599 19 A CA 0.715 52.772 52.037 0.035 0.000 0.968 19 A CB -0.027 19.125 19.000 0.253 0.000 1.029 19 A HN 1.620 nan 8.150 nan 0.000 0.508 20 Y N -3.121 117.230 120.300 0.085 0.000 2.656 20 Y HA 0.752 5.304 4.550 0.003 0.000 0.334 20 Y C -0.805 175.150 175.900 0.093 0.000 1.179 20 Y CA -1.258 56.909 58.100 0.112 0.000 1.050 20 Y CB 0.673 39.250 38.460 0.195 0.000 1.308 20 Y HN 0.400 nan 8.280 nan 0.000 0.456 21 A N 1.591 124.507 122.820 0.161 0.000 2.365 21 A HA 0.611 4.932 4.320 0.002 0.000 0.318 21 A C -1.323 176.289 177.584 0.047 0.000 1.091 21 A CA -0.788 51.180 52.037 -0.115 0.000 0.763 21 A CB 1.577 20.493 19.000 -0.140 0.000 1.248 21 A HN 0.798 nan 8.150 nan 0.000 0.442 22 E N 2.481 122.641 120.200 -0.066 0.000 2.109 22 E HA 0.546 4.897 4.350 0.002 0.000 0.278 22 E C -1.494 175.010 176.600 -0.160 0.000 0.954 22 E CA -0.318 56.043 56.400 -0.066 0.000 0.779 22 E CB 0.655 30.346 29.700 -0.015 0.000 1.093 22 E HN 0.623 nan 8.360 nan 0.000 0.401 23 L N 4.651 125.761 121.223 -0.188 0.000 2.313 23 L HA 0.411 4.753 4.340 0.002 0.000 0.283 23 L C -0.441 176.356 176.870 -0.121 0.000 1.013 23 L CA -1.189 53.511 54.840 -0.233 0.000 0.816 23 L CB 1.816 43.666 42.059 -0.348 0.000 1.236 23 L HN 0.357 nan 8.230 nan 0.000 0.419 24 V N 4.113 123.998 119.914 -0.050 0.000 2.530 24 V HA 0.295 4.416 4.120 0.002 0.000 0.282 24 V C 0.246 176.413 176.094 0.123 0.000 1.048 24 V CA -0.454 61.856 62.300 0.017 0.000 0.997 24 V CB 1.431 33.261 31.823 0.011 0.000 0.987 24 V HN 0.554 nan 8.190 nan 0.000 0.477 25 V N 1.874 121.831 119.914 0.072 0.000 2.914 25 V HA 0.653 4.774 4.120 0.002 0.000 0.314 25 V C 0.702 176.813 176.094 0.028 0.000 1.084 25 V CA 0.174 62.522 62.300 0.081 0.000 0.963 25 V CB 1.722 33.603 31.823 0.097 0.000 1.025 25 V HN 0.834 nan 8.190 nan 0.000 0.432 26 T N -2.193 112.365 114.554 0.006 0.000 3.031 26 T HA 0.143 4.494 4.350 0.002 0.000 0.254 26 T C 0.434 175.133 174.700 -0.003 0.000 1.060 26 T CA 1.137 63.232 62.100 -0.007 0.000 1.135 26 T CB -0.049 68.802 68.868 -0.027 0.000 0.896 26 T HN 0.811 nan 8.240 nan 0.000 0.472 27 D N 0.416 120.818 120.400 0.003 0.000 2.440 27 D HA 0.265 4.907 4.640 0.002 0.000 0.252 27 D C 0.575 176.889 176.300 0.024 0.000 1.180 27 D CA -0.583 53.421 54.000 0.008 0.000 0.894 27 D CB 1.747 42.547 40.800 -0.001 0.000 1.111 27 D HN 0.039 nan 8.370 nan 0.000 0.544 28 L N 4.542 125.779 121.223 0.024 0.000 2.046 28 L HA -0.001 4.340 4.340 0.002 0.000 0.208 28 L C 2.163 179.059 176.870 0.044 0.000 1.077 28 L CA 2.193 57.053 54.840 0.033 0.000 0.747 28 L CB -0.373 41.698 42.059 0.020 0.000 0.896 28 L HN 0.516 nan 8.230 nan 0.000 0.432 29 A N -0.826 122.013 122.820 0.032 0.000 1.902 29 A HA -0.228 4.094 4.320 0.002 0.000 0.217 29 A C 2.346 179.958 177.584 0.047 0.000 1.181 29 A CA 1.883 53.940 52.037 0.033 0.000 0.623 29 A CB -0.461 18.550 19.000 0.020 0.000 0.818 29 A HN 0.461 nan 8.150 nan 0.000 0.443 30 K N -0.173 120.252 120.400 0.042 0.000 2.097 30 K HA -0.060 4.262 4.320 0.002 0.000 0.205 30 K C 2.354 179.007 176.600 0.090 0.000 1.050 30 K CA 1.422 57.737 56.287 0.047 0.000 0.938 30 K CB -0.165 32.346 32.500 0.017 0.000 0.718 30 K HN 0.427 nan 8.250 nan 0.000 0.442 31 S N 0.759 116.529 115.700 0.116 0.000 2.368 31 S HA -0.131 4.340 4.470 0.002 0.000 0.224 31 S C 1.878 176.665 174.600 0.312 0.000 1.029 31 S CA 0.973 59.315 58.200 0.238 0.000 0.988 31 S CB -0.141 63.200 63.200 0.235 0.000 0.838 31 S HN 0.294 nan 8.310 nan 0.000 0.462 32 R N 1.598 122.207 120.500 0.182 0.000 2.091 32 R HA -0.154 4.188 4.340 0.002 0.000 0.238 32 R C 2.157 178.530 176.300 0.121 0.000 1.136 32 R CA 1.799 57.986 56.100 0.145 0.000 0.959 32 R CB -0.442 29.902 30.300 0.073 0.000 0.856 32 R HN 0.401 nan 8.270 nan 0.000 0.437 33 N N -0.208 118.550 118.700 0.097 0.000 2.149 33 N HA -0.226 4.516 4.740 0.002 0.000 0.188 33 N C 1.544 177.089 175.510 0.058 0.000 1.019 33 N CA 1.584 54.670 53.050 0.060 0.000 0.857 33 N CB -0.301 38.217 38.487 0.052 0.000 0.997 33 N HN 0.239 nan 8.380 nan 0.000 0.426 34 F N -0.251 119.653 119.950 -0.077 0.000 2.060 34 F HA -0.064 4.464 4.527 0.002 0.000 0.295 34 F C 1.551 177.196 175.800 -0.259 0.000 1.120 34 F CA 1.466 59.339 58.000 -0.212 0.000 1.205 34 F CB -0.588 38.205 39.000 -0.345 0.000 0.986 34 F HN 0.070 nan 8.300 nan 0.000 0.470 35 Y N -0.917 119.409 120.300 0.043 0.000 2.337 35 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 35 Y C 2.215 178.004 175.900 -0.185 0.000 1.123 35 Y CA 1.258 59.297 58.100 -0.103 0.000 1.201 35 Y CB -0.596 37.873 38.460 0.017 0.000 1.011 35 Y HN -0.079 nan 8.280 nan 0.000 0.545 36 V N -0.761 119.159 119.914 0.010 0.000 2.490 36 V HA -0.119 4.002 4.120 0.002 0.000 0.238 36 V C 1.603 177.627 176.094 -0.117 0.000 1.056 36 V CA 1.497 63.758 62.300 -0.065 0.000 1.075 36 V CB -0.355 31.454 31.823 -0.023 0.000 0.746 36 V HN 0.185 nan 8.190 nan 0.000 0.479 37 D N 0.386 120.732 120.400 -0.089 0.000 2.123 37 D HA -0.092 4.549 4.640 0.002 0.000 0.200 37 D C 2.105 178.317 176.300 -0.148 0.000 0.976 37 D CA 1.233 55.176 54.000 -0.096 0.000 0.831 37 D CB -0.120 40.648 40.800 -0.054 0.000 0.974 37 D HN 0.288 nan 8.370 nan 0.000 0.469 38 V N 0.775 120.559 119.914 -0.217 0.000 2.302 38 V HA -0.083 4.039 4.120 0.002 0.000 0.243 38 V C 2.433 178.320 176.094 -0.344 0.000 1.036 38 V CA 0.995 63.120 62.300 -0.292 0.000 1.020 38 V CB -0.247 31.333 31.823 -0.405 0.000 0.657 38 V HN 0.131 nan 8.190 nan 0.000 0.453 39 L N 0.041 121.002 121.223 -0.438 0.000 2.529 39 L HA 0.332 4.673 4.340 0.002 0.000 0.223 39 L C 1.727 178.407 176.870 -0.316 0.000 1.113 39 L CA 0.889 55.486 54.840 -0.405 0.000 0.861 39 L CB -0.209 41.550 42.059 -0.501 0.000 1.012 39 L HN 0.604 nan 8.230 nan 0.000 0.461 40 G N 0.830 109.458 108.800 -0.286 0.000 2.136 40 G HA2 -0.269 3.692 3.960 0.002 0.000 0.242 40 G HA3 -0.269 3.692 3.960 0.002 0.000 0.242 40 G C 0.261 174.895 174.900 -0.443 0.000 0.989 40 G CA -0.168 44.745 45.100 -0.312 0.000 0.682 40 G HN 0.198 nan 8.290 nan 0.000 0.522 41 L N 0.997 122.014 121.223 -0.344 0.000 2.482 41 L HA 0.303 4.644 4.340 0.002 0.000 0.273 41 L C 0.960 177.602 176.870 -0.379 0.000 1.228 41 L CA -0.483 54.164 54.840 -0.323 0.000 0.827 41 L CB 0.347 42.292 42.059 -0.190 0.000 1.099 41 L HN 0.195 nan 8.230 nan 0.000 0.494 42 H N 1.372 120.445 119.070 0.005 0.000 2.517 42 H HA 0.221 4.778 4.556 0.002 0.000 0.317 42 H C -0.572 174.764 175.328 0.013 0.000 1.080 42 H CA -0.673 55.388 56.048 0.021 0.000 1.301 42 H CB 1.543 31.331 29.762 0.044 0.000 1.425 42 H HN 0.203 nan 8.280 nan 0.000 0.471 43 V N 3.450 123.421 119.914 0.096 0.000 2.470 43 V HA -0.056 4.065 4.120 0.002 0.000 0.276 43 V C 1.100 177.230 176.094 0.060 0.000 1.040 43 V CA 0.306 62.645 62.300 0.065 0.000 1.008 43 V CB 1.046 32.891 31.823 0.036 0.000 0.990 43 V HN 0.834 nan 8.190 nan 0.000 0.477 44 S N 3.279 119.005 115.700 0.043 0.000 2.456 44 S HA 0.169 4.640 4.470 0.002 0.000 0.224 44 S C -0.113 174.539 174.600 0.087 0.000 1.035 44 S CA 0.479 58.647 58.200 -0.054 0.000 0.940 44 S CB 0.095 63.076 63.200 -0.365 0.000 0.799 44 S HN 0.751 nan 8.310 nan 0.000 0.508 45 Y N 1.090 121.404 120.300 0.024 0.000 2.573 45 Y HA 0.415 4.967 4.550 0.003 0.000 0.328 45 Y C -1.925 174.060 175.900 0.142 0.000 1.170 45 Y CA -1.013 57.111 58.100 0.040 0.000 1.078 45 Y CB 0.866 39.271 38.460 -0.091 0.000 1.341 45 Y HN 0.175 nan 8.280 nan 0.000 0.459 46 E N 3.178 123.053 120.200 -0.542 0.000 2.372 46 E HA 0.597 4.949 4.350 0.002 0.000 0.279 46 E C -2.000 174.342 176.600 -0.430 0.000 0.946 46 E CA -0.907 55.338 56.400 -0.257 0.000 0.769 46 E CB 3.015 32.661 29.700 -0.090 0.000 1.230 46 E HN 0.497 nan 8.360 nan 0.000 0.442 47 D N 0.461 120.793 120.400 -0.113 0.000 2.958 47 D HA 0.079 4.720 4.640 0.002 0.000 0.306 47 D C 0.707 177.009 176.300 0.003 0.000 1.226 47 D CA -0.532 53.435 54.000 -0.054 0.000 1.032 47 D CB -0.033 40.802 40.800 0.058 0.000 1.400 47 D HN 0.441 nan 8.370 nan 0.000 0.587 48 E N -0.243 119.969 120.200 0.019 0.000 2.418 48 E HA -0.068 4.284 4.350 0.002 0.000 0.197 48 E C 0.190 176.807 176.600 0.028 0.000 1.026 48 E CA 0.786 57.197 56.400 0.018 0.000 0.862 48 E CB -0.362 29.348 29.700 0.016 0.000 0.799 48 E HN 0.386 nan 8.360 nan 0.000 0.518 49 N N 0.100 118.829 118.700 0.048 0.000 2.397 49 N HA 0.084 4.826 4.740 0.002 0.000 0.190 49 N C 0.083 175.616 175.510 0.038 0.000 1.099 49 N CA 0.249 53.326 53.050 0.045 0.000 0.876 49 N CB 0.835 39.356 38.487 0.058 0.000 1.143 49 N HN 0.186 nan 8.380 nan 0.000 0.468 50 Q N 0.125 119.967 119.800 0.070 0.000 2.416 50 Q HA 0.570 4.912 4.340 0.002 0.000 0.281 50 Q C -1.228 174.810 176.000 0.063 0.000 1.067 50 Q CA -0.477 55.341 55.803 0.025 0.000 0.809 50 Q CB 3.065 31.823 28.738 0.033 0.000 1.418 50 Q HN 0.001 nan 8.270 nan 0.000 0.411 51 I N 1.514 122.053 120.570 -0.053 0.000 2.466 51 I HA 0.362 4.533 4.170 0.002 0.000 0.289 51 I C -1.349 174.699 176.117 -0.116 0.000 1.026 51 I CA -0.714 60.592 61.300 0.009 0.000 1.078 51 I CB 1.219 39.211 38.000 -0.012 0.000 1.249 51 I HN 0.517 nan 8.210 nan 0.000 0.429 52 Y N 6.587 126.881 120.300 -0.010 0.000 2.335 52 Y HA 0.640 5.191 4.550 0.002 0.000 0.339 52 Y C -0.261 175.619 175.900 -0.033 0.000 0.987 52 Y CA -0.592 57.472 58.100 -0.059 0.000 1.140 52 Y CB 1.259 39.742 38.460 0.038 0.000 1.173 52 Y HN 0.302 nan 8.280 nan 0.000 0.486 53 L N 4.887 126.153 121.223 0.070 0.000 2.370 53 L HA 0.744 5.086 4.340 0.002 0.000 0.266 53 L C -0.588 176.354 176.870 0.119 0.000 1.002 53 L CA -1.121 53.757 54.840 0.065 0.000 0.818 53 L CB 2.499 44.553 42.059 -0.009 0.000 1.325 53 L HN 0.618 nan 8.230 nan 0.000 0.418 54 R N -0.019 120.553 120.500 0.120 0.000 2.808 54 R HA 0.726 5.067 4.340 0.002 0.000 0.272 54 R C -0.844 175.574 176.300 0.197 0.000 0.995 54 R CA -0.697 55.493 56.100 0.150 0.000 0.917 54 R CB 1.824 32.173 30.300 0.081 0.000 1.217 54 R HN 0.647 nan 8.270 nan 0.000 0.471 55 S N 0.748 116.582 115.700 0.224 0.000 2.634 55 S HA 0.136 4.608 4.470 0.002 0.000 0.261 55 S C 0.679 175.455 174.600 0.293 0.000 1.271 55 S CA -0.725 57.635 58.200 0.267 0.000 0.985 55 S CB 0.380 63.759 63.200 0.299 0.000 0.968 55 S HN 0.591 nan 8.310 nan 0.000 0.568 56 F N 1.237 121.281 119.950 0.157 0.000 2.161 56 F HA -0.007 4.521 4.527 0.002 0.000 0.300 56 F C 2.080 177.921 175.800 0.069 0.000 1.089 56 F CA 1.710 59.763 58.000 0.088 0.000 1.282 56 F CB -0.304 38.781 39.000 0.142 0.000 1.010 56 F HN 0.750 nan 8.300 nan 0.000 0.485 57 E N -0.503 119.793 120.200 0.159 0.000 2.476 57 E HA -0.002 4.349 4.350 0.002 0.000 0.196 57 E C 0.111 176.741 176.600 0.050 0.000 1.029 57 E CA -0.169 56.277 56.400 0.076 0.000 0.896 57 E CB 0.137 29.940 29.700 0.171 0.000 1.012 57 E HN 0.179 nan 8.360 nan 0.000 0.475 58 E N 0.417 120.643 120.200 0.044 0.000 2.331 58 E HA 0.041 4.393 4.350 0.002 0.000 0.272 58 E C 0.024 176.631 176.600 0.012 0.000 1.036 58 E CA -0.196 56.208 56.400 0.008 0.000 0.864 58 E CB 0.446 30.139 29.700 -0.011 0.000 1.035 58 E HN 0.132 nan 8.360 nan 0.000 0.408 59 F N 4.126 124.002 119.950 -0.122 0.000 2.740 59 F HA 0.329 4.857 4.527 0.002 0.000 0.304 59 F C 0.617 176.305 175.800 -0.186 0.000 1.098 59 F CA -0.639 57.260 58.000 -0.168 0.000 1.258 59 F CB -0.529 38.329 39.000 -0.237 0.000 1.061 59 F HN 0.378 nan 8.300 nan 0.000 0.598 60 I N -0.350 119.640 120.570 -0.967 0.000 3.138 60 I HA 0.072 4.243 4.170 0.002 0.000 0.288 60 I C 2.098 178.065 176.117 -0.250 0.000 1.148 60 I CA -0.285 60.673 61.300 -0.570 0.000 1.315 60 I CB 0.264 37.936 38.000 -0.546 0.000 1.426 60 I HN 0.168 nan 8.210 nan 0.000 0.615 61 H N 2.582 121.482 119.070 -0.283 0.000 2.352 61 H HA -0.136 4.421 4.556 0.002 0.000 0.299 61 H C -0.107 175.178 175.328 -0.071 0.000 1.097 61 H CA 2.083 58.029 56.048 -0.170 0.000 1.311 61 H CB 0.151 29.808 29.762 -0.175 0.000 1.377 61 H HN 0.826 nan 8.280 nan 0.000 0.504 62 H N -3.139 115.901 119.070 -0.050 0.000 3.037 62 H HA 0.153 4.711 4.556 0.002 0.000 0.336 62 H C -0.711 174.633 175.328 0.027 0.000 1.323 62 H CA -0.589 55.439 56.048 -0.033 0.000 1.159 62 H CB 0.499 30.285 29.762 0.039 0.000 1.882 62 H HN 0.040 nan 8.280 nan 0.000 0.535 63 N N -0.249 118.610 118.700 0.266 0.000 2.227 63 N HA 0.185 4.926 4.740 0.002 0.000 0.196 63 N C -0.699 175.043 175.510 0.385 0.000 1.142 63 N CA 0.006 53.244 53.050 0.312 0.000 0.887 63 N CB 1.059 39.739 38.487 0.323 0.000 1.022 63 N HN 0.239 nan 8.380 nan 0.000 0.500 64 L N 0.938 122.339 121.223 0.298 0.000 2.543 64 L HA 0.473 4.815 4.340 0.002 0.000 0.265 64 L C -1.772 175.024 176.870 -0.124 0.000 0.945 64 L CA -0.789 54.129 54.840 0.130 0.000 0.869 64 L CB 1.948 44.065 42.059 0.097 0.000 1.294 64 L HN -0.296 nan 8.230 nan 0.000 0.405 65 V N 5.917 125.688 119.914 -0.238 0.000 2.409 65 V HA 0.495 4.616 4.120 0.002 0.000 0.291 65 V C -0.242 175.631 176.094 -0.369 0.000 1.020 65 V CA -0.545 61.434 62.300 -0.536 0.000 0.848 65 V CB 1.633 32.995 31.823 -0.768 0.000 0.990 65 V HN 0.575 nan 8.190 nan 0.000 0.430 66 L N 4.496 125.507 121.223 -0.355 0.000 2.257 66 L HA 0.565 4.906 4.340 0.002 0.000 0.290 66 L C 0.135 176.892 176.870 -0.188 0.000 1.044 66 L CA -0.013 54.689 54.840 -0.230 0.000 0.810 66 L CB 1.383 43.337 42.059 -0.175 0.000 1.193 66 L HN 0.571 nan 8.230 nan 0.000 0.425 67 T N 2.903 117.378 114.554 -0.133 0.000 2.786 67 T HA 0.200 4.551 4.350 0.002 0.000 0.283 67 T C -0.118 174.560 174.700 -0.036 0.000 0.992 67 T CA -0.650 61.397 62.100 -0.088 0.000 0.954 67 T CB 1.553 70.369 68.868 -0.087 0.000 0.934 67 T HN 0.404 nan 8.240 nan 0.000 0.440 68 K N 2.330 122.720 120.400 -0.017 0.000 2.451 68 K HA 0.457 4.779 4.320 0.002 0.000 0.280 68 K C 0.254 176.854 176.600 -0.001 0.000 1.020 68 K CA -0.000 56.286 56.287 -0.001 0.000 1.008 68 K CB 0.107 32.610 32.500 0.005 0.000 0.917 68 K HN 0.842 nan 8.250 nan 0.000 0.478 69 G N 3.367 112.167 108.800 0.001 0.000 2.608 69 G HA2 0.299 4.260 3.960 0.002 0.000 0.291 69 G HA3 0.299 4.260 3.960 0.002 0.000 0.291 69 G C -2.448 172.450 174.900 -0.003 0.000 1.425 69 G CA -0.935 44.165 45.100 -0.001 0.000 0.787 69 G HN 0.435 nan 8.290 nan 0.000 0.484 70 P HA 0.092 nan 4.420 nan 0.000 0.220 70 P C 0.291 177.581 177.300 -0.016 0.000 1.152 70 P CA 0.623 63.716 63.100 -0.011 0.000 0.812 70 P CB 0.478 32.171 31.700 -0.011 0.000 0.792 71 V N 0.539 120.444 119.914 -0.015 0.000 2.443 71 V HA 0.541 4.662 4.120 0.002 0.000 0.293 71 V C 0.153 176.243 176.094 -0.006 0.000 1.021 71 V CA -1.509 60.779 62.300 -0.020 0.000 0.848 71 V CB 1.221 33.030 31.823 -0.024 0.000 0.998 71 V HN 0.085 nan 8.190 nan 0.000 0.424 72 A N 4.031 126.840 122.820 -0.017 0.000 2.520 72 A HA 0.746 5.067 4.320 0.002 0.000 0.245 72 A C 0.480 178.117 177.584 0.087 0.000 1.072 72 A CA 0.832 52.881 52.037 0.021 0.000 0.761 72 A CB 0.053 18.966 19.000 -0.145 0.000 1.004 72 A HN 1.902 nan 8.150 nan 0.000 0.499 73 A N 1.871 124.815 122.820 0.205 0.000 2.567 73 A HA 0.531 4.853 4.320 0.002 0.000 0.291 73 A C -0.981 176.611 177.584 0.013 0.000 1.048 73 A CA -0.625 51.490 52.037 0.129 0.000 0.661 73 A CB 0.261 19.270 19.000 0.015 0.000 1.288 73 A HN 1.940 nan 8.150 nan 0.000 0.424 74 L N 0.952 122.138 121.223 -0.061 0.000 2.410 74 L HA 0.480 4.822 4.340 0.002 0.000 0.273 74 L C 1.104 177.899 176.870 -0.125 0.000 1.144 74 L CA 0.575 55.328 54.840 -0.146 0.000 0.863 74 L CB 0.513 42.490 42.059 -0.138 0.000 1.140 74 L HN 0.862 nan 8.230 nan 0.000 0.463 75 K N 3.898 124.213 120.400 -0.141 0.000 2.202 75 K HA 0.454 4.776 4.320 0.002 0.000 0.201 75 K C -0.178 176.323 176.600 -0.165 0.000 1.051 75 K CA 0.668 56.879 56.287 -0.126 0.000 0.977 75 K CB 0.345 32.786 32.500 -0.099 0.000 0.792 75 K HN 0.773 nan 8.250 nan 0.000 0.469 76 A N 0.737 123.427 122.820 -0.217 0.000 2.555 76 A HA 0.440 4.762 4.320 0.002 0.000 0.297 76 A C -1.484 175.823 177.584 -0.462 0.000 1.060 76 A CA -0.714 51.147 52.037 -0.294 0.000 0.710 76 A CB 1.078 19.897 19.000 -0.303 0.000 1.282 76 A HN 0.138 nan 8.150 nan 0.000 0.399 77 M N 2.215 121.474 119.600 -0.568 0.000 2.088 77 M HA 0.546 5.028 4.480 0.002 0.000 0.346 77 M C 0.170 175.861 176.300 -1.014 0.000 1.111 77 M CA -0.119 54.540 55.300 -1.069 0.000 1.017 77 M CB 1.525 33.352 32.600 -1.288 0.000 1.568 77 M HN 0.942 nan 8.290 nan 0.000 0.445 78 A N 4.421 126.639 122.820 -1.003 0.000 2.304 78 A HA 0.832 5.154 4.320 0.002 0.000 0.323 78 A C -1.289 175.901 177.584 -0.657 0.000 1.195 78 A CA -0.436 51.131 52.037 -0.784 0.000 0.826 78 A CB 0.471 18.849 19.000 -1.036 0.000 1.184 78 A HN 0.729 nan 8.150 nan 0.000 0.496 79 F N 0.982 120.754 119.950 -0.298 0.000 2.469 79 F HA 0.565 5.093 4.527 0.003 0.000 0.332 79 F C 0.758 176.381 175.800 -0.294 0.000 1.103 79 F CA -0.447 57.427 58.000 -0.210 0.000 0.979 79 F CB 1.784 40.653 39.000 -0.218 0.000 1.137 79 F HN 0.635 nan 8.300 nan 0.000 0.463 80 R N 2.307 122.675 120.500 -0.221 0.000 2.357 80 R HA 0.661 5.003 4.340 0.002 0.000 0.296 80 R C -0.901 175.297 176.300 -0.171 0.000 1.052 80 R CA -0.565 55.171 56.100 -0.607 0.000 0.988 80 R CB 1.039 31.009 30.300 -0.550 0.000 1.025 80 R HN 0.641 nan 8.270 nan 0.000 0.469 81 V N 1.594 121.449 119.914 -0.098 0.000 2.975 81 V HA 0.438 4.559 4.120 0.002 0.000 0.318 81 V C 1.183 177.362 176.094 0.141 0.000 1.077 81 V CA -0.811 61.522 62.300 0.054 0.000 1.000 81 V CB 1.791 33.673 31.823 0.099 0.000 1.066 81 V HN 0.918 nan 8.190 nan 0.000 0.452 82 R N 0.645 121.187 120.500 0.070 0.000 2.092 82 R HA 0.045 4.386 4.340 0.002 0.000 0.231 82 R C 0.839 177.118 176.300 -0.035 0.000 1.119 82 R CA 1.647 57.792 56.100 0.075 0.000 0.970 82 R CB -0.048 30.250 30.300 -0.002 0.000 0.864 82 R HN 1.052 nan 8.270 nan 0.000 0.440 83 T N -4.641 109.790 114.554 -0.205 0.000 2.896 83 T HA 0.367 4.718 4.350 0.002 0.000 0.297 83 T C -2.392 172.031 174.700 -0.462 0.000 1.108 83 T CA -2.045 59.704 62.100 -0.586 0.000 1.004 83 T CB 2.183 70.853 68.868 -0.330 0.000 1.159 83 T HN -0.241 nan 8.240 nan 0.000 0.499 84 P HA -0.119 nan 4.420 nan 0.000 0.216 84 P C 1.031 178.306 177.300 -0.043 0.000 1.154 84 P CA 1.298 64.317 63.100 -0.135 0.000 0.865 84 P CB 0.036 31.672 31.700 -0.107 0.000 0.789 85 E N -0.814 119.332 120.200 -0.090 0.000 2.268 85 E HA -0.143 4.208 4.350 0.002 0.000 0.195 85 E C 1.592 178.175 176.600 -0.028 0.000 0.995 85 E CA 0.843 57.217 56.400 -0.044 0.000 0.836 85 E CB -0.904 28.761 29.700 -0.059 0.000 0.763 85 E HN 0.356 nan 8.360 nan 0.000 0.491 86 D N -0.191 120.185 120.400 -0.040 0.000 2.310 86 D HA -0.082 4.559 4.640 0.002 0.000 0.212 86 D C 1.657 177.962 176.300 0.009 0.000 0.965 86 D CA 0.572 54.552 54.000 -0.032 0.000 0.879 86 D CB 0.303 41.078 40.800 -0.041 0.000 0.921 86 D HN 0.103 nan 8.370 nan 0.000 0.510 87 V N 1.540 121.499 119.914 0.075 0.000 2.358 87 V HA -0.189 3.932 4.120 0.002 0.000 0.246 87 V C 2.007 178.162 176.094 0.103 0.000 1.047 87 V CA 1.448 63.830 62.300 0.138 0.000 1.035 87 V CB -0.315 31.632 31.823 0.207 0.000 0.658 87 V HN 0.040 nan 8.190 nan 0.000 0.452 88 D N 0.337 120.781 120.400 0.073 0.000 2.123 88 D HA -0.161 4.481 4.640 0.002 0.000 0.196 88 D C 2.235 178.564 176.300 0.048 0.000 0.992 88 D CA 1.256 55.293 54.000 0.062 0.000 0.833 88 D CB -0.190 40.635 40.800 0.042 0.000 0.954 88 D HN 0.436 nan 8.370 nan 0.000 0.455 89 K N 0.706 121.115 120.400 0.014 0.000 2.063 89 K HA -0.088 4.233 4.320 0.002 0.000 0.208 89 K C 2.186 178.786 176.600 -0.001 0.000 1.048 89 K CA 1.147 57.431 56.287 -0.005 0.000 0.928 89 K CB -0.109 32.357 32.500 -0.056 0.000 0.713 89 K HN 0.024 nan 8.250 nan 0.000 0.442 90 A N 1.566 124.356 122.820 -0.049 0.000 1.902 90 A HA -0.248 4.073 4.320 0.002 0.000 0.217 90 A C 2.091 179.788 177.584 0.187 0.000 1.181 90 A CA 1.767 53.760 52.037 -0.072 0.000 0.623 90 A CB -0.488 18.346 19.000 -0.277 0.000 0.818 90 A HN 0.412 nan 8.150 nan 0.000 0.443 91 E N -0.270 120.029 120.200 0.164 0.000 2.051 91 E HA -0.138 4.213 4.350 0.002 0.000 0.192 91 E C 2.164 178.871 176.600 0.178 0.000 0.991 91 E CA 1.124 57.640 56.400 0.194 0.000 0.799 91 E CB -0.269 29.520 29.700 0.149 0.000 0.748 91 E HN 0.543 nan 8.360 nan 0.000 0.449 92 A N 0.078 122.977 122.820 0.130 0.000 1.902 92 A HA -0.206 4.116 4.320 0.002 0.000 0.217 92 A C 2.043 179.687 177.584 0.100 0.000 1.181 92 A CA 1.492 53.587 52.037 0.097 0.000 0.623 92 A CB -0.922 18.120 19.000 0.069 0.000 0.818 92 A HN 0.560 nan 8.150 nan 0.000 0.443 93 Y N -1.221 119.060 120.300 -0.032 0.000 2.145 93 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 93 Y C 2.187 177.994 175.900 -0.155 0.000 1.145 93 Y CA 2.165 60.185 58.100 -0.133 0.000 1.148 93 Y CB -0.354 37.959 38.460 -0.244 0.000 0.981 93 Y HN 0.380 nan 8.280 nan 0.000 0.507 94 Y N 0.074 120.485 120.300 0.184 0.000 2.314 94 Y HA -0.180 4.371 4.550 0.002 0.000 0.293 94 Y C 2.511 178.436 175.900 0.041 0.000 1.129 94 Y CA 1.513 59.688 58.100 0.124 0.000 1.201 94 Y CB -0.436 38.135 38.460 0.186 0.000 0.999 94 Y HN 0.206 nan 8.280 nan 0.000 0.541 95 Q N -0.097 119.804 119.800 0.168 0.000 2.119 95 Q HA -0.230 4.111 4.340 0.002 0.000 0.201 95 Q C 2.113 178.122 176.000 0.015 0.000 0.972 95 Q CA 1.539 57.394 55.803 0.087 0.000 0.847 95 Q CB -0.093 28.694 28.738 0.080 0.000 0.903 95 Q HN 0.546 nan 8.270 nan 0.000 0.433 96 E N 0.660 120.837 120.200 -0.039 0.000 2.110 96 E HA -0.167 4.184 4.350 0.002 0.000 0.193 96 E C 1.660 178.186 176.600 -0.124 0.000 0.988 96 E CA 0.633 56.974 56.400 -0.098 0.000 0.804 96 E CB 0.042 29.646 29.700 -0.160 0.000 0.745 96 E HN 0.318 nan 8.360 nan 0.000 0.458 97 L N -0.436 120.693 121.223 -0.157 0.000 2.551 97 L HA 0.028 4.370 4.340 0.002 0.000 0.228 97 L C 1.409 178.252 176.870 -0.045 0.000 1.153 97 L CA 0.568 55.332 54.840 -0.127 0.000 0.851 97 L CB -0.127 41.842 42.059 -0.150 0.000 0.959 97 L HN 0.425 nan 8.230 nan 0.000 0.451 98 G N -0.861 107.933 108.800 -0.011 0.000 2.147 98 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 98 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 98 G C 0.155 175.070 174.900 0.025 0.000 1.005 98 G CA -0.036 45.065 45.100 0.002 0.000 0.713 98 G HN 0.329 nan 8.290 nan 0.000 0.515 99 C N 0.134 119.477 119.300 0.072 0.000 2.405 99 C HA 0.652 5.114 4.460 0.002 0.000 0.365 99 C C 1.296 176.332 174.990 0.076 0.000 1.233 99 C CA -0.890 58.179 59.018 0.085 0.000 2.230 99 C CB 0.997 28.846 27.740 0.180 0.000 2.443 99 C HN 0.640 nan 8.230 nan 0.000 0.556 100 R N 1.604 122.130 120.500 0.042 0.000 2.489 100 R HA 0.352 4.694 4.340 0.002 0.000 0.287 100 R C 0.126 176.458 176.300 0.053 0.000 1.053 100 R CA 0.574 56.699 56.100 0.040 0.000 1.036 100 R CB 0.427 30.737 30.300 0.017 0.000 0.966 100 R HN 0.985 nan 8.270 nan 0.000 0.432 101 T N 0.423 115.024 114.554 0.078 0.000 2.906 101 T HA 0.396 4.747 4.350 0.002 0.000 0.295 101 T C -0.813 173.963 174.700 0.126 0.000 1.061 101 T CA -0.950 61.212 62.100 0.103 0.000 1.000 101 T CB 2.016 70.968 68.868 0.139 0.000 1.103 101 T HN 0.654 nan 8.240 nan 0.000 0.486 102 E N 0.818 121.125 120.200 0.179 0.000 2.263 102 E HA 0.514 4.865 4.350 0.002 0.000 0.268 102 E C -1.251 175.568 176.600 0.365 0.000 0.884 102 E CA -0.834 55.719 56.400 0.255 0.000 0.766 102 E CB 1.760 31.651 29.700 0.319 0.000 1.196 102 E HN 0.608 nan 8.360 nan 0.000 0.416 103 R N 3.215 123.858 120.500 0.238 0.000 2.387 103 R HA 0.421 4.763 4.340 0.002 0.000 0.314 103 R C -1.080 175.248 176.300 0.046 0.000 0.958 103 R CA -0.386 55.834 56.100 0.200 0.000 0.846 103 R CB 0.923 31.309 30.300 0.144 0.000 1.147 103 R HN 0.430 nan 8.270 nan 0.000 0.447 104 R N 4.209 124.677 120.500 -0.053 0.000 2.451 104 R HA 0.254 4.595 4.340 0.002 0.000 0.307 104 R C 0.279 176.524 176.300 -0.092 0.000 0.965 104 R CA -0.889 55.066 56.100 -0.242 0.000 0.865 104 R CB 1.628 31.488 30.300 -0.733 0.000 1.174 104 R HN 0.517 nan 8.270 nan 0.000 0.455 105 K N 0.943 121.313 120.400 -0.050 0.000 2.152 105 K HA -0.116 4.205 4.320 0.002 0.000 0.206 105 K C 0.139 176.733 176.600 -0.011 0.000 1.048 105 K CA 1.373 57.658 56.287 -0.002 0.000 0.933 105 K CB 0.303 32.802 32.500 -0.001 0.000 0.721 105 K HN 0.515 nan 8.250 nan 0.000 0.447 106 D N -0.252 120.111 120.400 -0.061 0.000 2.462 106 D HA 0.170 4.812 4.640 0.002 0.000 0.221 106 D C 0.536 176.785 176.300 -0.085 0.000 1.173 106 D CA 0.241 54.203 54.000 -0.064 0.000 0.831 106 D CB 0.644 41.400 40.800 -0.073 0.000 1.001 106 D HN 0.238 nan 8.370 nan 0.000 0.499 107 G N 0.250 108.994 108.800 -0.093 0.000 2.746 107 G HA2 -0.272 3.690 3.960 0.002 0.000 0.685 107 G HA3 -0.272 3.690 3.960 0.002 0.000 0.685 107 G C 0.128 174.939 174.900 -0.149 0.000 1.350 107 G CA -0.766 44.310 45.100 -0.039 0.000 0.837 107 G HN 0.165 nan 8.290 nan 0.000 0.564 108 F N 0.046 120.015 119.950 0.032 0.000 2.656 108 F HA 0.389 4.917 4.527 0.002 0.000 0.291 108 F C 1.706 177.521 175.800 0.024 0.000 1.122 108 F CA 1.052 59.073 58.000 0.035 0.000 1.427 108 F CB 0.581 39.616 39.000 0.058 0.000 1.125 108 F HN 0.713 nan 8.300 nan 0.000 0.583 109 V N -2.884 117.146 119.914 0.192 0.000 3.130 109 V HA 0.466 4.588 4.120 0.002 0.000 0.310 109 V C -0.467 175.639 176.094 0.020 0.000 1.158 109 V CA -1.817 60.567 62.300 0.139 0.000 1.029 109 V CB 1.574 33.468 31.823 0.118 0.000 1.057 109 V HN -0.140 nan 8.190 nan 0.000 0.436 110 K N 0.926 121.291 120.400 -0.059 0.000 2.414 110 K HA 0.470 4.791 4.320 0.002 0.000 0.272 110 K C 1.187 177.451 176.600 -0.559 0.000 0.993 110 K CA 0.803 56.810 56.287 -0.467 0.000 0.964 110 K CB 0.518 32.457 32.500 -0.934 0.000 0.925 110 K HN 1.686 nan 8.250 nan 0.000 0.487 111 G N 1.384 109.775 108.800 -0.682 0.000 2.184 111 G HA2 -0.217 3.745 3.960 0.002 0.000 0.264 111 G HA3 -0.217 3.745 3.960 0.002 0.000 0.264 111 G C 0.014 174.683 174.900 -0.385 0.000 0.975 111 G CA -0.126 44.511 45.100 -0.771 0.000 0.642 111 G HN 0.423 nan 8.290 nan 0.000 0.536 112 I N 0.772 121.176 120.570 -0.277 0.000 2.509 112 I HA 0.592 4.764 4.170 0.002 0.000 0.293 112 I C 1.204 177.260 176.117 -0.102 0.000 1.020 112 I CA -0.011 61.140 61.300 -0.248 0.000 1.088 112 I CB 1.156 38.970 38.000 -0.310 0.000 1.267 112 I HN 0.104 nan 8.210 nan 0.000 0.430 113 G N 3.602 112.395 108.800 -0.013 0.000 2.975 113 G HA2 0.045 4.006 3.960 0.002 0.000 0.159 113 G HA3 0.045 4.006 3.960 0.002 0.000 0.159 113 G C -0.401 174.568 174.900 0.114 0.000 1.525 113 G CA -0.109 45.018 45.100 0.044 0.000 1.075 113 G HN 0.567 nan 8.290 nan 0.000 0.574 114 D N 0.842 121.333 120.400 0.151 0.000 2.570 114 D HA 0.378 5.020 4.640 0.002 0.000 0.243 114 D C 0.106 176.575 176.300 0.281 0.000 1.171 114 D CA 0.874 54.981 54.000 0.179 0.000 0.879 114 D CB 0.144 41.052 40.800 0.180 0.000 1.143 114 D HN 0.548 nan 8.370 nan 0.000 0.511 115 A N 3.653 126.648 122.820 0.292 0.000 2.515 115 A HA 0.633 4.955 4.320 0.002 0.000 0.298 115 A C -1.570 176.311 177.584 0.494 0.000 1.059 115 A CA -0.854 51.449 52.037 0.443 0.000 0.698 115 A CB 1.462 20.778 19.000 0.527 0.000 1.289 115 A HN 0.547 nan 8.150 nan 0.000 0.404 116 L N 1.393 122.901 121.223 0.476 0.000 2.333 116 L HA 0.718 5.060 4.340 0.002 0.000 0.280 116 L C -0.252 176.801 176.870 0.304 0.000 1.004 116 L CA -0.148 54.945 54.840 0.422 0.000 0.820 116 L CB 1.396 43.677 42.059 0.369 0.000 1.247 116 L HN 0.769 nan 8.230 nan 0.000 0.416 117 R N 3.810 124.400 120.500 0.150 0.000 2.532 117 R HA 0.827 5.169 4.340 0.002 0.000 0.295 117 R C -1.223 175.073 176.300 -0.006 0.000 0.968 117 R CA -0.780 55.256 56.100 -0.106 0.000 0.916 117 R CB 2.166 32.125 30.300 -0.567 0.000 1.124 117 R HN 0.583 nan 8.270 nan 0.000 0.463 118 V N -1.213 118.673 119.914 -0.048 0.000 2.876 118 V HA 0.475 4.597 4.120 0.002 0.000 0.312 118 V C -0.700 175.335 176.094 -0.098 0.000 1.085 118 V CA -1.040 61.207 62.300 -0.088 0.000 0.945 118 V CB 2.222 33.866 31.823 -0.298 0.000 1.017 118 V HN 0.731 nan 8.190 nan 0.000 0.428 119 E N 3.464 123.619 120.200 -0.075 0.000 2.001 119 E HA 0.268 4.619 4.350 0.002 0.000 0.279 119 E C -0.682 175.868 176.600 -0.084 0.000 1.045 119 E CA -0.453 55.898 56.400 -0.082 0.000 0.833 119 E CB 0.790 30.450 29.700 -0.066 0.000 1.077 119 E HN 0.920 nan 8.360 nan 0.000 0.397 120 D N 3.334 123.658 120.400 -0.125 0.000 2.384 120 D HA 0.041 4.682 4.640 0.002 0.000 0.244 120 D C -1.712 174.500 176.300 -0.148 0.000 1.251 120 D CA -1.969 51.967 54.000 -0.107 0.000 0.961 120 D CB 0.656 41.323 40.800 -0.222 0.000 1.116 120 D HN 0.030 nan 8.370 nan 0.000 0.484 121 P HA -0.015 nan 4.420 nan 0.000 0.223 121 P C 0.860 178.014 177.300 -0.242 0.000 1.144 121 P CA 1.052 63.967 63.100 -0.308 0.000 0.783 121 P CB 0.066 31.445 31.700 -0.534 0.000 0.771 122 L N -3.091 118.013 121.223 -0.197 0.000 2.640 122 L HA 0.366 4.707 4.340 0.002 0.000 0.230 122 L C 1.350 178.204 176.870 -0.028 0.000 1.123 122 L CA 0.441 55.274 54.840 -0.012 0.000 0.900 122 L CB -0.570 41.591 42.059 0.170 0.000 1.146 122 L HN 0.079 nan 8.230 nan 0.000 0.484 123 G N 0.075 108.806 108.800 -0.114 0.000 2.141 123 G HA2 -0.287 3.675 3.960 0.002 0.000 0.242 123 G HA3 -0.287 3.675 3.960 0.002 0.000 0.242 123 G C -0.007 174.689 174.900 -0.340 0.000 0.982 123 G CA -0.396 44.567 45.100 -0.228 0.000 0.662 123 G HN 0.181 nan 8.290 nan 0.000 0.527 124 F N 1.615 121.449 119.950 -0.194 0.000 2.385 124 F HA 0.514 5.042 4.527 0.002 0.000 0.336 124 F C -1.568 174.136 175.800 -0.159 0.000 1.100 124 F CA -2.339 55.560 58.000 -0.169 0.000 1.116 124 F CB 1.697 40.597 39.000 -0.166 0.000 1.166 124 F HN -0.140 nan 8.300 nan 0.000 0.511 125 P HA 0.065 nan 4.420 nan 0.000 0.274 125 P C -1.286 176.070 177.300 0.093 0.000 1.470 125 P CA 0.004 63.100 63.100 -0.007 0.000 1.001 125 P CB -0.065 31.581 31.700 -0.090 0.000 1.332 126 Y N 1.472 121.691 120.300 -0.134 0.000 2.310 126 Y HA 0.375 4.926 4.550 0.002 0.000 0.326 126 Y C 1.060 176.766 175.900 -0.323 0.000 1.151 126 Y CA -1.312 56.659 58.100 -0.214 0.000 1.195 126 Y CB 1.236 39.636 38.460 -0.100 0.000 1.210 126 Y HN 0.384 nan 8.280 nan 0.000 0.483 127 E N 2.823 122.812 120.200 -0.351 0.000 2.212 127 E HA 0.533 4.885 4.350 0.002 0.000 0.268 127 E C -1.942 174.428 176.600 -0.384 0.000 0.902 127 E CA -0.539 55.706 56.400 -0.257 0.000 0.779 127 E CB 1.027 30.603 29.700 -0.206 0.000 1.172 127 E HN 0.398 nan 8.360 nan 0.000 0.409 128 F N 4.409 124.505 119.950 0.244 0.000 2.507 128 F HA 0.534 5.062 4.527 0.002 0.000 0.325 128 F C -0.510 175.499 175.800 0.350 0.000 1.116 128 F CA -0.767 57.385 58.000 0.254 0.000 0.930 128 F CB 1.257 40.379 39.000 0.204 0.000 1.146 128 F HN 0.392 nan 8.300 nan 0.000 0.447 129 F N 1.296 121.449 119.950 0.338 0.000 2.654 129 F HA 0.573 5.101 4.527 0.002 0.000 0.308 129 F C -1.007 174.974 175.800 0.302 0.000 1.108 129 F CA -1.248 56.927 58.000 0.292 0.000 0.957 129 F CB 1.122 40.266 39.000 0.241 0.000 1.309 129 F HN 0.387 nan 8.300 nan 0.000 0.446 130 F N 0.941 121.007 119.950 0.192 0.000 2.532 130 F HA 0.427 4.956 4.527 0.003 0.000 0.278 130 F C 0.741 176.742 175.800 0.335 0.000 0.975 130 F CA 0.484 58.544 58.000 0.099 0.000 1.292 130 F CB 0.148 39.200 39.000 0.087 0.000 1.112 130 F HN 0.373 nan 8.300 nan 0.000 0.703 131 E N 2.182 122.564 120.200 0.304 0.000 2.366 131 E HA 0.199 4.550 4.350 0.002 0.000 0.266 131 E C -0.426 176.248 176.600 0.122 0.000 1.015 131 E CA 0.328 56.802 56.400 0.123 0.000 0.906 131 E CB 0.795 30.627 29.700 0.221 0.000 0.979 131 E HN 0.170 nan 8.360 nan 0.000 0.443 132 T N 1.427 115.993 114.554 0.020 0.000 2.932 132 T HA 0.200 4.552 4.350 0.002 0.000 0.318 132 T C -0.806 173.924 174.700 0.049 0.000 1.265 132 T CA -0.625 61.469 62.100 -0.009 0.000 1.036 132 T CB 1.272 70.141 68.868 0.002 0.000 1.209 132 T HN 0.232 nan 8.240 nan 0.000 0.484 133 T N 4.505 119.056 114.554 -0.005 0.000 2.799 133 T HA 0.238 4.590 4.350 0.002 0.000 0.296 133 T C 0.197 175.032 174.700 0.225 0.000 0.947 133 T CA 0.076 62.212 62.100 0.061 0.000 1.141 133 T CB -0.332 68.522 68.868 -0.023 0.000 0.891 133 T HN 0.513 nan 8.240 nan 0.000 0.533 134 H N 1.196 120.304 119.070 0.063 0.000 2.707 134 H HA 0.432 4.989 4.556 0.002 0.000 0.359 134 H C 0.598 175.983 175.328 0.096 0.000 1.113 134 H CA -0.863 55.258 56.048 0.120 0.000 1.422 134 H CB 0.864 30.731 29.762 0.176 0.000 1.443 134 H HN 0.438 nan 8.280 nan 0.000 0.591 135 V N -0.342 119.685 119.914 0.187 0.000 3.164 135 V HA 0.282 4.403 4.120 0.002 0.000 0.313 135 V C -0.017 176.125 176.094 0.080 0.000 1.188 135 V CA -1.268 61.093 62.300 0.101 0.000 1.058 135 V CB 1.845 33.681 31.823 0.021 0.000 1.110 135 V HN 0.809 nan 8.190 nan 0.000 0.453 136 E N 1.275 121.496 120.200 0.035 0.000 2.351 136 E HA 0.119 4.471 4.350 0.002 0.000 0.266 136 E C 0.041 176.633 176.600 -0.015 0.000 1.031 136 E CA -0.323 56.084 56.400 0.012 0.000 0.911 136 E CB 0.530 30.222 29.700 -0.013 0.000 0.986 136 E HN 0.624 nan 8.360 nan 0.000 0.446 137 R N 5.148 125.652 120.500 0.006 0.000 2.296 137 R HA 0.071 4.412 4.340 0.002 0.000 0.323 137 R C 0.500 176.758 176.300 -0.069 0.000 1.067 137 R CA -0.138 55.956 56.100 -0.010 0.000 0.946 137 R CB 0.335 30.630 30.300 -0.008 0.000 0.991 137 R HN 0.684 nan 8.270 nan 0.000 0.448 138 L N 5.358 126.428 121.223 -0.256 0.000 2.653 138 L HA 0.024 4.366 4.340 0.002 0.000 0.232 138 L C 1.727 177.986 176.870 -1.019 0.000 1.169 138 L CA -0.260 54.248 54.840 -0.553 0.000 0.951 138 L CB -0.507 41.150 42.059 -0.670 0.000 1.181 138 L HN 0.731 nan 8.230 nan 0.000 0.460 139 H N -0.236 118.386 119.070 -0.747 0.000 2.489 139 H HA -0.088 4.470 4.556 0.003 0.000 0.293 139 H C 1.331 176.326 175.328 -0.556 0.000 1.066 139 H CA 1.019 56.672 56.048 -0.659 0.000 1.305 139 H CB -0.060 29.584 29.762 -0.196 0.000 1.386 139 H HN 0.424 nan 8.280 nan 0.000 0.551 140 M N 0.728 119.768 119.600 -0.933 0.000 2.484 140 M HA 0.219 4.700 4.480 0.002 0.000 0.307 140 M C 0.084 176.083 176.300 -0.501 0.000 1.149 140 M CA -0.189 54.667 55.300 -0.741 0.000 0.972 140 M CB 0.909 33.200 32.600 -0.516 0.000 1.400 140 M HN -0.115 nan 8.290 nan 0.000 0.508 141 R N 0.508 120.729 120.500 -0.465 0.000 4.138 141 R HA 0.110 4.451 4.340 0.002 0.000 0.206 141 R C -0.004 176.409 176.300 0.188 0.000 1.667 141 R CA 0.047 56.081 56.100 -0.112 0.000 1.481 141 R CB -0.859 29.358 30.300 -0.138 0.000 1.388 141 R HN 0.375 nan 8.270 nan 0.000 0.776 142 Y N 0.621 121.075 120.300 0.257 0.000 2.497 142 Y HA -0.189 4.362 4.550 0.002 0.000 0.292 142 Y C 1.965 177.983 175.900 0.196 0.000 1.137 142 Y CA 1.172 59.406 58.100 0.224 0.000 1.285 142 Y CB -0.007 38.482 38.460 0.049 0.000 0.991 142 Y HN 0.393 nan 8.280 nan 0.000 0.556 143 D N -0.105 120.459 120.400 0.274 0.000 2.264 143 D HA -0.154 4.488 4.640 0.002 0.000 0.208 143 D C 1.380 177.802 176.300 0.203 0.000 0.966 143 D CA 1.134 55.251 54.000 0.195 0.000 0.864 143 D CB -0.435 40.444 40.800 0.132 0.000 0.933 143 D HN 0.393 nan 8.370 nan 0.000 0.499 144 L N -1.376 120.010 121.223 0.271 0.000 2.638 144 L HA 0.171 4.512 4.340 0.002 0.000 0.232 144 L C 0.346 177.396 176.870 0.300 0.000 1.099 144 L CA -0.606 54.409 54.840 0.292 0.000 0.883 144 L CB -0.152 42.111 42.059 0.339 0.000 1.136 144 L HN -0.112 nan 8.230 nan 0.000 0.492 145 Y N 2.845 123.211 120.300 0.110 0.000 2.650 145 Y HA 0.037 4.588 4.550 0.002 0.000 0.331 145 Y C 1.026 176.887 175.900 -0.064 0.000 1.165 145 Y CA -0.695 57.310 58.100 -0.158 0.000 1.473 145 Y CB 0.535 38.911 38.460 -0.141 0.000 1.224 145 Y HN 0.090 nan 8.280 nan 0.000 0.533 146 S N 3.698 119.132 115.700 -0.442 0.000 2.654 146 S HA 0.616 5.087 4.470 0.002 0.000 0.283 146 S C 0.999 175.359 174.600 -0.401 0.000 1.180 146 S CA -0.517 57.504 58.200 -0.299 0.000 1.021 146 S CB 1.645 64.695 63.200 -0.249 0.000 1.018 146 S HN 0.907 nan 8.310 nan 0.000 0.532 147 A N 1.189 123.910 122.820 -0.165 0.000 2.125 147 A HA 0.220 4.542 4.320 0.002 0.000 0.219 147 A C 1.608 179.125 177.584 -0.111 0.000 1.156 147 A CA 1.162 53.156 52.037 -0.071 0.000 0.671 147 A CB -1.135 17.863 19.000 -0.004 0.000 0.794 147 A HN 1.245 nan 8.150 nan 0.000 0.459 148 G N -0.615 108.065 108.800 -0.200 0.000 3.899 148 G HA2 0.381 4.342 3.960 0.002 0.000 0.293 148 G HA3 0.381 4.342 3.960 0.002 0.000 0.293 148 G C -0.093 174.643 174.900 -0.273 0.000 1.054 148 G CA -0.102 44.887 45.100 -0.185 0.000 0.846 148 G HN 0.359 nan 8.290 nan 0.000 0.525 149 E N 1.103 121.024 120.200 -0.466 0.000 2.480 149 E HA 0.120 4.471 4.350 0.002 0.000 0.258 149 E C 0.247 176.668 176.600 -0.299 0.000 0.984 149 E CA 0.036 56.116 56.400 -0.535 0.000 0.930 149 E CB 0.225 29.231 29.700 -1.156 0.000 0.936 149 E HN 0.191 nan 8.360 nan 0.000 0.466 150 L N 5.842 126.953 121.223 -0.187 0.000 2.278 150 L HA 0.138 4.479 4.340 0.002 0.000 0.287 150 L C 1.213 178.118 176.870 0.058 0.000 1.072 150 L CA -0.543 54.260 54.840 -0.062 0.000 0.819 150 L CB 0.799 42.775 42.059 -0.139 0.000 1.176 150 L HN 0.622 nan 8.230 nan 0.000 0.435 151 V N 0.665 120.620 119.914 0.068 0.000 3.263 151 V HA 0.295 4.417 4.120 0.002 0.000 0.248 151 V C 0.891 177.099 176.094 0.189 0.000 1.145 151 V CA 0.196 62.573 62.300 0.128 0.000 1.107 151 V CB -0.036 31.707 31.823 -0.133 0.000 0.797 151 V HN 0.794 nan 8.190 nan 0.000 0.467 152 R N -0.304 120.311 120.500 0.191 0.000 2.774 152 R HA 0.604 4.946 4.340 0.002 0.000 0.272 152 R C -1.755 174.643 176.300 0.165 0.000 1.000 152 R CA -0.916 55.281 56.100 0.162 0.000 0.906 152 R CB 2.385 32.745 30.300 0.099 0.000 1.227 152 R HN 0.262 nan 8.270 nan 0.000 0.468 153 L N 1.347 122.573 121.223 0.005 0.000 2.319 153 L HA 0.165 4.507 4.340 0.002 0.000 0.280 153 L C 0.260 176.927 176.870 -0.338 0.000 1.099 153 L CA 0.780 55.395 54.840 -0.373 0.000 0.828 153 L CB 1.029 42.856 42.059 -0.385 0.000 1.150 153 L HN 0.722 nan 8.230 nan 0.000 0.442 154 D N 2.023 122.150 120.400 -0.455 0.000 2.490 154 D HA 0.089 4.730 4.640 0.002 0.000 0.244 154 D C -0.268 175.756 176.300 -0.460 0.000 0.979 154 D CA 0.974 54.757 54.000 -0.362 0.000 0.924 154 D CB 0.316 40.943 40.800 -0.288 0.000 1.075 154 D HN 0.758 nan 8.370 nan 0.000 0.488 155 H N -3.079 115.577 119.070 -0.691 0.000 2.950 155 H HA 0.256 4.814 4.556 0.003 0.000 0.307 155 H C -1.474 173.436 175.328 -0.697 0.000 1.403 155 H CA -0.867 54.715 56.048 -0.777 0.000 1.145 155 H CB -0.104 29.116 29.762 -0.903 0.000 1.844 155 H HN -0.112 nan 8.280 nan 0.000 0.515 156 F N 0.415 120.287 119.950 -0.129 0.000 2.509 156 F HA 0.476 5.004 4.527 0.002 0.000 0.334 156 F C 0.551 176.278 175.800 -0.122 0.000 1.060 156 F CA -0.906 56.986 58.000 -0.179 0.000 0.997 156 F CB 1.197 40.057 39.000 -0.234 0.000 1.271 156 F HN 0.533 nan 8.300 nan 0.000 0.488 157 N N 0.875 119.519 118.700 -0.093 0.000 2.397 157 N HA 0.221 4.963 4.740 0.002 0.000 0.291 157 N C -1.881 173.496 175.510 -0.222 0.000 1.065 157 N CA -0.441 52.441 53.050 -0.280 0.000 0.884 157 N CB 1.824 39.892 38.487 -0.699 0.000 1.551 157 N HN 0.711 nan 8.380 nan 0.000 0.487 158 Q N 1.293 120.952 119.800 -0.236 0.000 2.312 158 Q HA 0.512 4.853 4.340 0.002 0.000 0.263 158 Q C -0.533 175.427 176.000 -0.067 0.000 0.995 158 Q CA -0.983 54.693 55.803 -0.212 0.000 0.853 158 Q CB 2.743 31.068 28.738 -0.688 0.000 1.300 158 Q HN 0.292 nan 8.270 nan 0.000 0.448 159 V N 1.778 121.776 119.914 0.139 0.000 2.432 159 V HA 0.481 4.603 4.120 0.002 0.000 0.275 159 V C 0.002 176.217 176.094 0.201 0.000 1.043 159 V CA -0.232 62.137 62.300 0.114 0.000 0.925 159 V CB 1.348 33.231 31.823 0.101 0.000 0.985 159 V HN 0.766 nan 8.190 nan 0.000 0.466 160 T N 6.170 120.785 114.554 0.103 0.000 2.933 160 T HA 0.478 4.829 4.350 0.002 0.000 0.305 160 T C -2.107 172.616 174.700 0.039 0.000 1.092 160 T CA -1.399 60.767 62.100 0.111 0.000 1.008 160 T CB 2.398 71.349 68.868 0.139 0.000 1.102 160 T HN 0.451 nan 8.240 nan 0.000 0.469 161 P HA 0.090 nan 4.420 nan 0.000 0.221 161 P C 0.003 177.295 177.300 -0.014 0.000 1.150 161 P CA 0.853 63.953 63.100 0.000 0.000 0.800 161 P CB 0.256 31.951 31.700 -0.009 0.000 0.787 162 D N -0.403 119.990 120.400 -0.011 0.000 2.446 162 D HA 0.142 4.783 4.640 0.002 0.000 0.251 162 D C 1.080 177.370 176.300 -0.018 0.000 1.137 162 D CA -0.633 53.354 54.000 -0.022 0.000 0.890 162 D CB 1.260 42.049 40.800 -0.018 0.000 1.071 162 D HN -0.313 nan 8.370 nan 0.000 0.528 163 V N 5.082 124.975 119.914 -0.034 0.000 2.307 163 V HA -0.058 4.064 4.120 0.002 0.000 0.245 163 V C -0.855 175.231 176.094 -0.013 0.000 1.045 163 V CA 1.244 63.525 62.300 -0.031 0.000 1.024 163 V CB -1.107 30.689 31.823 -0.045 0.000 0.651 163 V HN 0.484 nan 8.190 nan 0.000 0.449 164 P HA -0.182 nan 4.420 nan 0.000 0.216 164 P C 1.741 179.051 177.300 0.018 0.000 1.150 164 P CA 1.471 64.573 63.100 0.004 0.000 0.837 164 P CB -0.098 31.600 31.700 -0.003 0.000 0.786 165 R N -0.259 120.249 120.500 0.014 0.000 2.073 165 R HA -0.090 4.251 4.340 0.002 0.000 0.234 165 R C 2.363 178.703 176.300 0.066 0.000 1.134 165 R CA 2.038 58.154 56.100 0.027 0.000 0.952 165 R CB -1.234 29.070 30.300 0.006 0.000 0.850 165 R HN 0.169 nan 8.270 nan 0.000 0.433 166 G N 0.542 109.382 108.800 0.066 0.000 2.408 166 G HA2 -0.281 3.681 3.960 0.002 0.000 0.217 166 G HA3 -0.281 3.681 3.960 0.002 0.000 0.217 166 G C 1.479 176.448 174.900 0.115 0.000 1.150 166 G CA 0.600 45.779 45.100 0.131 0.000 0.776 166 G HN 0.345 nan 8.290 nan 0.000 0.542 167 R N 0.642 121.167 120.500 0.041 0.000 2.083 167 R HA -0.091 4.250 4.340 0.002 0.000 0.237 167 R C 2.430 178.749 176.300 0.031 0.000 1.137 167 R CA 1.849 57.957 56.100 0.014 0.000 0.951 167 R CB -0.347 29.964 30.300 0.017 0.000 0.851 167 R HN 0.310 nan 8.270 nan 0.000 0.434 168 K N -0.251 120.185 120.400 0.060 0.000 2.057 168 K HA -0.237 4.085 4.320 0.002 0.000 0.207 168 K C 2.155 178.812 176.600 0.095 0.000 1.049 168 K CA 1.788 58.114 56.287 0.066 0.000 0.931 168 K CB -0.434 32.104 32.500 0.064 0.000 0.714 168 K HN 0.308 nan 8.250 nan 0.000 0.440 169 Y N 1.513 121.822 120.300 0.015 0.000 2.145 169 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 169 Y C 1.770 177.709 175.900 0.066 0.000 1.145 169 Y CA 1.501 59.622 58.100 0.034 0.000 1.148 169 Y CB -0.469 38.003 38.460 0.020 0.000 0.981 169 Y HN 0.005 nan 8.280 nan 0.000 0.507 170 L N 0.132 121.130 121.223 -0.374 0.000 2.141 170 L HA -0.142 4.200 4.340 0.002 0.000 0.209 170 L C 2.403 179.225 176.870 -0.080 0.000 1.094 170 L CA 1.509 56.093 54.840 -0.426 0.000 0.763 170 L CB -0.501 41.294 42.059 -0.440 0.000 0.908 170 L HN 0.291 nan 8.230 nan 0.000 0.437 171 E N 0.031 120.211 120.200 -0.034 0.000 2.072 171 E HA -0.210 4.142 4.350 0.002 0.000 0.191 171 E C 1.647 178.248 176.600 0.002 0.000 0.985 171 E CA 1.171 57.579 56.400 0.013 0.000 0.801 171 E CB 0.008 29.720 29.700 0.020 0.000 0.750 171 E HN 0.424 nan 8.360 nan 0.000 0.452 172 D N 0.579 120.986 120.400 0.012 0.000 2.178 172 D HA -0.130 4.511 4.640 0.002 0.000 0.201 172 D C 1.694 178.006 176.300 0.021 0.000 0.980 172 D CA 0.572 54.602 54.000 0.048 0.000 0.842 172 D CB -0.044 40.824 40.800 0.114 0.000 0.948 172 D HN 0.070 nan 8.370 nan 0.000 0.472 173 L N -0.581 120.612 121.223 -0.050 0.000 2.552 173 L HA 0.180 4.521 4.340 0.002 0.000 0.227 173 L C 1.453 178.214 176.870 -0.180 0.000 1.146 173 L CA 1.207 55.943 54.840 -0.174 0.000 0.858 173 L CB -0.075 41.891 42.059 -0.154 0.000 0.969 173 L HN 0.206 nan 8.230 nan 0.000 0.451 174 G N -2.350 106.380 108.800 -0.117 0.000 2.184 174 G HA2 -0.270 3.692 3.960 0.002 0.000 0.206 174 G HA3 -0.270 3.692 3.960 0.002 0.000 0.206 174 G C 0.312 175.053 174.900 -0.265 0.000 0.995 174 G CA -0.083 44.893 45.100 -0.206 0.000 0.651 174 G HN 0.219 nan 8.290 nan 0.000 0.511 175 F N 1.600 121.415 119.950 -0.225 0.000 2.471 175 F HA 0.560 5.089 4.527 0.002 0.000 0.353 175 F C 1.437 177.120 175.800 -0.195 0.000 1.113 175 F CA -0.002 57.858 58.000 -0.233 0.000 1.262 175 F CB 0.627 39.512 39.000 -0.192 0.000 1.146 175 F HN -0.094 nan 8.300 nan 0.000 0.578 176 R N 1.952 122.405 120.500 -0.078 0.000 2.343 176 R HA 0.454 4.795 4.340 0.002 0.000 0.320 176 R C -1.245 175.126 176.300 0.117 0.000 0.956 176 R CA -0.927 55.154 56.100 -0.031 0.000 0.836 176 R CB 1.703 31.929 30.300 -0.123 0.000 1.151 176 R HN 0.365 nan 8.270 nan 0.000 0.450 177 V N 3.197 123.184 119.914 0.122 0.000 2.529 177 V HA -0.035 4.086 4.120 0.002 0.000 0.292 177 V C 1.475 177.680 176.094 0.185 0.000 1.028 177 V CA 0.678 63.074 62.300 0.159 0.000 1.074 177 V CB 1.147 33.047 31.823 0.128 0.000 0.958 177 V HN 0.986 nan 8.190 nan 0.000 0.481 178 T N 1.249 115.933 114.554 0.216 0.000 3.038 178 T HA 0.301 4.652 4.350 0.002 0.000 0.244 178 T C 0.372 175.174 174.700 0.169 0.000 1.016 178 T CA -0.049 62.162 62.100 0.185 0.000 1.098 178 T CB 0.463 69.418 68.868 0.146 0.000 0.954 178 T HN 0.642 nan 8.240 nan 0.000 0.469 179 E N 1.251 121.564 120.200 0.189 0.000 2.413 179 E HA 0.517 4.869 4.350 0.002 0.000 0.277 179 E C -1.881 174.920 176.600 0.334 0.000 0.958 179 E CA -0.828 55.675 56.400 0.171 0.000 0.779 179 E CB 2.289 31.946 29.700 -0.071 0.000 1.278 179 E HN 0.478 nan 8.360 nan 0.000 0.456 180 D N 0.155 120.759 120.400 0.340 0.000 2.615 180 D HA 0.486 5.127 4.640 0.002 0.000 0.267 180 D C -0.891 175.660 176.300 0.419 0.000 1.236 180 D CA -0.605 53.656 54.000 0.434 0.000 0.839 180 D CB 0.840 41.817 40.800 0.294 0.000 1.380 180 D HN 0.327 nan 8.370 nan 0.000 0.433 181 I N 0.290 121.113 120.570 0.421 0.000 2.436 181 I HA 0.349 4.520 4.170 0.002 0.000 0.289 181 I C -0.269 176.066 176.117 0.363 0.000 1.010 181 I CA -0.470 61.049 61.300 0.366 0.000 1.098 181 I CB 1.615 39.811 38.000 0.328 0.000 1.266 181 I HN 0.202 nan 8.210 nan 0.000 0.434 182 Q N 3.935 123.931 119.800 0.327 0.000 2.605 182 Q HA 0.462 4.803 4.340 0.002 0.000 0.296 182 Q C -1.644 174.551 176.000 0.325 0.000 1.056 182 Q CA -1.025 54.969 55.803 0.318 0.000 0.778 182 Q CB 2.803 31.661 28.738 0.200 0.000 1.497 182 Q HN 0.660 nan 8.270 nan 0.000 0.443 183 D N -1.463 119.132 120.400 0.324 0.000 2.553 183 D HA 0.191 4.832 4.640 0.002 0.000 0.249 183 D C -0.208 176.224 176.300 0.220 0.000 1.062 183 D CA -0.519 53.653 54.000 0.287 0.000 1.085 183 D CB 0.515 41.525 40.800 0.350 0.000 1.350 183 D HN 0.265 nan 8.370 nan 0.000 0.575 184 D N -0.599 119.935 120.400 0.224 0.000 2.310 184 D HA -0.073 4.568 4.640 0.002 0.000 0.212 184 D C 0.755 177.138 176.300 0.138 0.000 0.965 184 D CA 0.873 54.975 54.000 0.169 0.000 0.879 184 D CB 0.086 40.987 40.800 0.169 0.000 0.921 184 D HN 0.537 nan 8.370 nan 0.000 0.510 185 E N -0.610 119.682 120.200 0.153 0.000 2.489 185 E HA 0.234 4.585 4.350 0.002 0.000 0.193 185 E C 1.106 177.757 176.600 0.084 0.000 1.057 185 E CA 0.193 56.662 56.400 0.115 0.000 0.866 185 E CB 0.386 30.164 29.700 0.129 0.000 0.916 185 E HN 0.217 nan 8.360 nan 0.000 0.500 186 G N 1.248 110.101 108.800 0.088 0.000 2.141 186 G HA2 -0.261 3.700 3.960 0.002 0.000 0.242 186 G HA3 -0.261 3.700 3.960 0.002 0.000 0.242 186 G C 0.360 175.265 174.900 0.009 0.000 0.982 186 G CA 0.293 45.426 45.100 0.055 0.000 0.662 186 G HN 0.247 nan 8.290 nan 0.000 0.527 187 T N 1.760 116.301 114.554 -0.022 0.000 2.884 187 T HA 0.513 4.864 4.350 0.002 0.000 0.298 187 T C 0.516 175.074 174.700 -0.236 0.000 0.998 187 T CA 0.725 62.704 62.100 -0.202 0.000 1.124 187 T CB 1.287 69.925 68.868 -0.384 0.000 0.931 187 T HN 0.219 nan 8.240 nan 0.000 0.531 188 T N 3.482 117.887 114.554 -0.250 0.000 2.767 188 T HA 0.315 4.666 4.350 0.002 0.000 0.284 188 T C 0.124 174.659 174.700 -0.274 0.000 0.973 188 T CA -0.429 61.594 62.100 -0.129 0.000 0.996 188 T CB 0.683 69.535 68.868 -0.027 0.000 0.927 188 T HN 0.565 nan 8.240 nan 0.000 0.456 189 Y N 1.322 121.646 120.300 0.041 0.000 2.507 189 Y HA 0.580 5.131 4.550 0.002 0.000 0.263 189 Y C 1.183 177.089 175.900 0.009 0.000 1.093 189 Y CA -0.187 57.927 58.100 0.023 0.000 1.285 189 Y CB 0.657 39.130 38.460 0.021 0.000 1.115 189 Y HN 0.769 nan 8.280 nan 0.000 0.533 190 A N -0.273 122.644 122.820 0.160 0.000 2.599 190 A HA 0.829 5.150 4.320 0.002 0.000 0.294 190 A C -1.653 175.939 177.584 0.014 0.000 1.055 190 A CA -0.188 51.828 52.037 -0.035 0.000 0.683 190 A CB 0.425 19.354 19.000 -0.119 0.000 1.278 190 A HN 0.152 nan 8.150 nan 0.000 0.412 191 A N 0.892 123.582 122.820 -0.217 0.000 2.515 191 A HA 0.807 5.128 4.320 0.002 0.000 0.298 191 A C -1.527 175.947 177.584 -0.184 0.000 1.059 191 A CA -0.372 51.682 52.037 0.029 0.000 0.698 191 A CB 1.102 20.121 19.000 0.032 0.000 1.289 191 A HN 0.979 nan 8.150 nan 0.000 0.404 192 W N 2.523 123.777 121.300 -0.076 0.000 2.702 192 W HA 0.626 5.288 4.660 0.002 0.000 0.331 192 W C -0.600 175.911 176.519 -0.014 0.000 1.049 192 W CA -0.548 56.712 57.345 -0.143 0.000 1.230 192 W CB 2.137 31.406 29.460 -0.319 0.000 1.408 192 W HN 0.790 nan 8.180 nan 0.000 0.492 193 M N 2.181 121.922 119.600 0.234 0.000 2.421 193 M HA 0.432 4.913 4.480 0.002 0.000 0.287 193 M C -1.556 174.981 176.300 0.395 0.000 1.183 193 M CA -0.710 54.743 55.300 0.256 0.000 0.916 193 M CB 2.066 34.745 32.600 0.131 0.000 1.701 193 M HN 0.584 nan 8.290 nan 0.000 0.470 194 H N 0.303 119.534 119.070 0.269 0.000 2.834 194 H HA 0.778 5.336 4.556 0.002 0.000 0.369 194 H C -0.497 174.849 175.328 0.030 0.000 1.174 194 H CA -0.754 55.411 56.048 0.194 0.000 1.165 194 H CB 1.987 31.794 29.762 0.074 0.000 1.820 194 H HN 0.663 nan 8.280 nan 0.000 0.558 195 R N 0.624 121.028 120.500 -0.161 0.000 2.243 195 R HA 0.040 4.382 4.340 0.002 0.000 0.193 195 R C 1.406 177.731 176.300 0.042 0.000 0.933 195 R CA 1.008 56.915 56.100 -0.321 0.000 1.105 195 R CB -0.200 29.825 30.300 -0.459 0.000 1.169 195 R HN 0.810 nan 8.270 nan 0.000 0.599 196 K N 0.082 120.569 120.400 0.145 0.000 2.487 196 K HA 0.098 4.419 4.320 0.002 0.000 0.192 196 K C 0.627 177.300 176.600 0.122 0.000 1.027 196 K CA 1.079 57.433 56.287 0.111 0.000 1.054 196 K CB 0.339 32.873 32.500 0.057 0.000 0.824 196 K HN 0.178 nan 8.250 nan 0.000 0.510 197 G N 1.232 110.117 108.800 0.142 0.000 2.131 197 G HA2 -0.271 3.691 3.960 0.002 0.000 0.223 197 G HA3 -0.271 3.691 3.960 0.002 0.000 0.223 197 G C 0.144 174.874 174.900 -0.283 0.000 0.990 197 G CA 0.331 45.295 45.100 -0.226 0.000 0.671 197 G HN 0.632 nan 8.290 nan 0.000 0.521 198 T N -3.598 110.838 114.554 -0.196 0.000 2.889 198 T HA 0.666 5.018 4.350 0.002 0.000 0.278 198 T C 1.495 176.051 174.700 -0.240 0.000 0.995 198 T CA 0.222 62.226 62.100 -0.159 0.000 0.966 198 T CB 1.655 70.519 68.868 -0.006 0.000 1.237 198 T HN 0.511 nan 8.240 nan 0.000 0.591 199 V N 1.391 121.195 119.914 -0.184 0.000 2.407 199 V HA 0.039 4.160 4.120 0.002 0.000 0.248 199 V C 1.013 177.228 176.094 0.202 0.000 1.055 199 V CA 1.957 64.166 62.300 -0.151 0.000 1.049 199 V CB -1.500 30.205 31.823 -0.197 0.000 0.662 199 V HN 1.097 nan 8.190 nan 0.000 0.455 200 H N -3.331 115.737 119.070 -0.003 0.000 3.037 200 H HA 0.376 4.934 4.556 0.002 0.000 0.336 200 H C -0.534 174.832 175.328 0.064 0.000 1.323 200 H CA -1.032 55.067 56.048 0.086 0.000 1.159 200 H CB 0.914 30.724 29.762 0.080 0.000 1.882 200 H HN -0.066 nan 8.280 nan 0.000 0.535 201 D N -0.065 120.447 120.400 0.188 0.000 2.431 201 D HA 0.058 4.699 4.640 0.002 0.000 0.227 201 D C 0.171 176.525 176.300 0.090 0.000 1.030 201 D CA 0.844 54.903 54.000 0.099 0.000 0.897 201 D CB 1.487 42.472 40.800 0.309 0.000 1.058 201 D HN 0.476 nan 8.370 nan 0.000 0.500 202 T N -0.615 114.039 114.554 0.167 0.000 2.812 202 T HA 0.670 5.022 4.350 0.002 0.000 0.294 202 T C -1.844 172.868 174.700 0.020 0.000 1.159 202 T CA -0.517 61.633 62.100 0.084 0.000 1.008 202 T CB 2.093 71.014 68.868 0.088 0.000 1.289 202 T HN 0.006 nan 8.240 nan 0.000 0.514 203 A N 1.378 124.128 122.820 -0.117 0.000 2.609 203 A HA 0.818 5.140 4.320 0.002 0.000 0.291 203 A C -1.966 175.392 177.584 -0.377 0.000 1.096 203 A CA -0.679 51.148 52.037 -0.350 0.000 0.684 203 A CB 1.246 19.840 19.000 -0.677 0.000 1.282 203 A HN 0.754 nan 8.150 nan 0.000 0.412 204 L N 1.189 122.157 121.223 -0.425 0.000 2.333 204 L HA 0.570 4.911 4.340 0.002 0.000 0.280 204 L C -0.468 176.189 176.870 -0.356 0.000 1.004 204 L CA -0.443 54.210 54.840 -0.312 0.000 0.820 204 L CB 2.120 44.059 42.059 -0.200 0.000 1.247 204 L HN 0.709 nan 8.230 nan 0.000 0.416 205 T N 1.548 115.944 114.554 -0.264 0.000 2.770 205 T HA 0.379 4.731 4.350 0.002 0.000 0.283 205 T C 0.475 175.139 174.700 -0.059 0.000 0.988 205 T CA -0.535 61.449 62.100 -0.193 0.000 0.957 205 T CB 1.608 70.318 68.868 -0.263 0.000 0.930 205 T HN 0.727 nan 8.240 nan 0.000 0.443 206 G N 1.612 110.412 108.800 0.000 0.000 2.340 206 G HA2 0.519 4.481 3.960 0.002 0.000 0.245 206 G HA3 0.519 4.481 3.960 0.002 0.000 0.245 206 G C 0.263 175.195 174.900 0.053 0.000 1.294 206 G CA 0.069 45.184 45.100 0.024 0.000 0.896 206 G HN 1.029 nan 8.290 nan 0.000 0.522 207 G N 1.644 110.467 108.800 0.038 0.000 2.322 207 G HA2 0.300 4.261 3.960 0.002 0.000 0.295 207 G HA3 0.300 4.261 3.960 0.002 0.000 0.295 207 G C -0.971 173.945 174.900 0.027 0.000 1.369 207 G CA -1.137 43.990 45.100 0.045 0.000 0.821 207 G HN 0.636 nan 8.290 nan 0.000 0.536 208 N N 0.305 119.016 118.700 0.019 0.000 2.454 208 N HA 0.524 5.265 4.740 0.002 0.000 0.260 208 N C 0.491 175.996 175.510 -0.008 0.000 1.218 208 N CA 1.079 54.128 53.050 -0.001 0.000 0.904 208 N CB 1.428 39.910 38.487 -0.008 0.000 1.065 208 N HN 1.158 nan 8.380 nan 0.000 0.462 209 G N 1.151 109.934 108.800 -0.028 0.000 2.606 209 G HA2 0.450 4.412 3.960 0.002 0.000 0.300 209 G HA3 0.450 4.412 3.960 0.002 0.000 0.300 209 G C -3.217 171.602 174.900 -0.137 0.000 1.360 209 G CA -0.848 44.215 45.100 -0.062 0.000 0.783 209 G HN 0.287 nan 8.290 nan 0.000 0.484 210 P HA 0.387 nan 4.420 nan 0.000 0.276 210 P C -0.800 176.269 177.300 -0.385 0.000 1.235 210 P CA 0.013 62.778 63.100 -0.559 0.000 0.772 210 P CB 1.271 32.205 31.700 -1.277 0.000 0.871 211 R N 1.696 122.127 120.500 -0.115 0.000 2.740 211 R HA 0.504 4.845 4.340 0.002 0.000 0.273 211 R C -0.871 175.546 176.300 0.195 0.000 0.998 211 R CA -1.262 54.828 56.100 -0.017 0.000 0.900 211 R CB 1.796 32.084 30.300 -0.020 0.000 1.223 211 R HN 0.342 nan 8.270 nan 0.000 0.466 212 L N 3.147 124.448 121.223 0.130 0.000 2.278 212 L HA 0.197 4.539 4.340 0.002 0.000 0.287 212 L C 1.179 178.072 176.870 0.038 0.000 1.072 212 L CA 0.256 55.169 54.840 0.122 0.000 0.819 212 L CB 0.458 42.543 42.059 0.044 0.000 1.176 212 L HN 0.638 nan 8.230 nan 0.000 0.435 213 H N 5.139 124.162 119.070 -0.078 0.000 2.307 213 H HA 0.027 4.585 4.556 0.002 0.000 0.303 213 H C -0.316 175.015 175.328 0.005 0.000 1.073 213 H CA 1.786 57.751 56.048 -0.138 0.000 1.338 213 H CB 0.396 29.996 29.762 -0.270 0.000 1.389 213 H HN 0.804 nan 8.280 nan 0.000 0.503 214 H N -3.092 116.081 119.070 0.172 0.000 2.967 214 H HA 0.353 4.910 4.556 0.002 0.000 0.318 214 H C -1.572 173.854 175.328 0.163 0.000 1.375 214 H CA -0.772 55.389 56.048 0.188 0.000 1.132 214 H CB 0.806 30.774 29.762 0.344 0.000 1.848 214 H HN -0.063 nan 8.280 nan 0.000 0.524 215 V N 0.659 120.745 119.914 0.287 0.000 2.513 215 V HA 0.687 4.809 4.120 0.002 0.000 0.299 215 V C 0.188 176.318 176.094 0.060 0.000 1.035 215 V CA -0.375 62.003 62.300 0.131 0.000 0.889 215 V CB 1.174 33.075 31.823 0.128 0.000 0.988 215 V HN 0.995 nan 8.190 nan 0.000 0.440 216 A N 4.310 126.919 122.820 -0.352 0.000 2.342 216 A HA 0.913 5.235 4.320 0.002 0.000 0.323 216 A C -1.204 176.045 177.584 -0.559 0.000 1.125 216 A CA -0.340 51.440 52.037 -0.429 0.000 0.785 216 A CB 0.757 19.137 19.000 -1.034 0.000 1.221 216 A HN 0.607 nan 8.150 nan 0.000 0.463 217 F N 0.844 120.745 119.950 -0.081 0.000 2.522 217 F HA 0.555 5.084 4.527 0.003 0.000 0.324 217 F C 0.856 176.681 175.800 0.042 0.000 1.077 217 F CA -0.136 57.848 58.000 -0.026 0.000 0.944 217 F CB 2.515 41.525 39.000 0.017 0.000 1.175 217 F HN 0.490 nan 8.300 nan 0.000 0.468 218 S N 0.254 116.099 115.700 0.241 0.000 2.617 218 S HA 0.648 5.119 4.470 0.002 0.000 0.283 218 S C -0.131 174.552 174.600 0.138 0.000 1.189 218 S CA -0.752 57.581 58.200 0.223 0.000 1.036 218 S CB 1.452 64.771 63.200 0.199 0.000 1.014 218 S HN 0.697 nan 8.310 nan 0.000 0.522 219 T N -1.023 113.590 114.554 0.099 0.000 2.940 219 T HA 0.464 4.815 4.350 0.002 0.000 0.288 219 T C 0.621 175.333 174.700 0.020 0.000 1.045 219 T CA -0.727 61.369 62.100 -0.006 0.000 1.018 219 T CB 0.721 69.580 68.868 -0.014 0.000 1.151 219 T HN 0.559 nan 8.240 nan 0.000 0.529 220 H N 0.446 119.575 119.070 0.099 0.000 2.326 220 H HA 0.248 4.806 4.556 0.002 0.000 0.301 220 H C 0.592 175.923 175.328 0.007 0.000 1.081 220 H CA 1.139 57.246 56.048 0.098 0.000 1.334 220 H CB 0.373 30.230 29.762 0.159 0.000 1.385 220 H HN 0.661 nan 8.280 nan 0.000 0.504 221 E N -0.307 119.897 120.200 0.007 0.000 2.416 221 E HA 0.217 4.569 4.350 0.002 0.000 0.273 221 E C 0.511 176.927 176.600 -0.307 0.000 0.935 221 E CA -0.680 55.611 56.400 -0.182 0.000 0.784 221 E CB 2.180 31.700 29.700 -0.300 0.000 1.301 221 E HN -0.006 nan 8.360 nan 0.000 0.454 222 K N 0.285 120.484 120.400 -0.335 0.000 2.097 222 K HA -0.162 4.159 4.320 0.002 0.000 0.205 222 K C 1.919 178.320 176.600 -0.331 0.000 1.050 222 K CA 1.651 57.633 56.287 -0.507 0.000 0.938 222 K CB -0.308 31.629 32.500 -0.938 0.000 0.718 222 K HN 0.517 nan 8.250 nan 0.000 0.442 223 H N 0.358 119.350 119.070 -0.131 0.000 2.457 223 H HA -0.043 4.515 4.556 0.002 0.000 0.297 223 H C 1.171 176.497 175.328 -0.003 0.000 1.092 223 H CA 1.776 57.794 56.048 -0.050 0.000 1.309 223 H CB -0.607 29.138 29.762 -0.029 0.000 1.382 223 H HN 0.248 nan 8.280 nan 0.000 0.535 224 N N 0.266 118.777 118.700 -0.315 0.000 2.244 224 N HA -0.022 4.720 4.740 0.002 0.000 0.183 224 N C 1.495 176.988 175.510 -0.029 0.000 1.016 224 N CA 1.488 54.469 53.050 -0.114 0.000 0.866 224 N CB 0.008 38.395 38.487 -0.167 0.000 0.980 224 N HN 0.368 nan 8.380 nan 0.000 0.430 225 I N 0.539 121.118 120.570 0.015 0.000 2.286 225 I HA -0.157 4.014 4.170 0.002 0.000 0.245 225 I C 1.562 177.745 176.117 0.109 0.000 1.104 225 I CA 0.547 61.906 61.300 0.098 0.000 1.397 225 I CB -0.140 38.004 38.000 0.241 0.000 1.072 225 I HN 0.119 nan 8.210 nan 0.000 0.417 226 I N 0.858 121.513 120.570 0.142 0.000 2.208 226 I HA -0.316 3.855 4.170 0.002 0.000 0.245 226 I C 2.621 178.779 176.117 0.067 0.000 1.097 226 I CA 1.687 63.059 61.300 0.121 0.000 1.363 226 I CB -1.435 36.638 38.000 0.122 0.000 1.051 226 I HN 0.356 nan 8.210 nan 0.000 0.413 227 Q N 1.571 121.405 119.800 0.057 0.000 2.084 227 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 227 Q C 2.125 178.121 176.000 -0.007 0.000 0.978 227 Q CA 1.724 57.544 55.803 0.027 0.000 0.844 227 Q CB -0.518 28.238 28.738 0.029 0.000 0.898 227 Q HN 0.562 nan 8.270 nan 0.000 0.426 228 I N -0.348 120.210 120.570 -0.019 0.000 2.208 228 I HA -0.375 3.797 4.170 0.002 0.000 0.245 228 I C 2.279 178.380 176.117 -0.027 0.000 1.097 228 I CA 1.075 62.346 61.300 -0.048 0.000 1.363 228 I CB -0.440 37.526 38.000 -0.057 0.000 1.051 228 I HN 0.328 nan 8.210 nan 0.000 0.413 229 C N 0.581 119.882 119.300 0.002 0.000 2.432 229 C HA -0.169 4.292 4.460 0.002 0.000 0.277 229 C C 2.488 177.482 174.990 0.007 0.000 1.249 229 C CA 0.706 59.730 59.018 0.011 0.000 1.725 229 C CB -1.035 26.720 27.740 0.025 0.000 2.028 229 C HN 0.526 nan 8.230 nan 0.000 0.477 230 D N 0.612 121.018 120.400 0.010 0.000 2.123 230 D HA -0.155 4.486 4.640 0.002 0.000 0.196 230 D C 2.129 178.425 176.300 -0.006 0.000 0.992 230 D CA 1.253 55.257 54.000 0.006 0.000 0.833 230 D CB -0.490 40.316 40.800 0.010 0.000 0.954 230 D HN 0.550 nan 8.370 nan 0.000 0.455 231 K N 0.145 120.533 120.400 -0.020 0.000 2.057 231 K HA -0.070 4.251 4.320 0.002 0.000 0.207 231 K C 2.209 178.791 176.600 -0.030 0.000 1.049 231 K CA 0.813 57.080 56.287 -0.034 0.000 0.931 231 K CB -0.023 32.442 32.500 -0.059 0.000 0.714 231 K HN 0.060 nan 8.250 nan 0.000 0.440 232 M N -0.188 119.396 119.600 -0.026 0.000 2.159 232 M HA -0.083 4.398 4.480 0.002 0.000 0.263 232 M C 2.233 178.534 176.300 0.001 0.000 1.063 232 M CA 1.667 56.961 55.300 -0.010 0.000 1.110 232 M CB -0.390 32.212 32.600 0.005 0.000 1.374 232 M HN 0.373 nan 8.290 nan 0.000 0.411 233 G N 0.163 108.964 108.800 0.002 0.000 2.421 233 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 233 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 233 G C 1.644 176.545 174.900 0.001 0.000 1.171 233 G CA 0.957 46.060 45.100 0.005 0.000 0.775 233 G HN 0.533 nan 8.290 nan 0.000 0.543 234 A N 0.446 123.264 122.820 -0.004 0.000 1.940 234 A HA 0.107 4.428 4.320 0.002 0.000 0.219 234 A C 2.266 179.846 177.584 -0.007 0.000 1.176 234 A CA 1.112 53.146 52.037 -0.006 0.000 0.631 234 A CB -0.329 18.665 19.000 -0.010 0.000 0.814 234 A HN 0.363 nan 8.150 nan 0.000 0.446 235 L N -1.653 119.565 121.223 -0.008 0.000 2.599 235 L HA 0.085 4.426 4.340 0.002 0.000 0.230 235 L C 0.477 177.348 176.870 0.001 0.000 1.141 235 L CA -0.217 54.620 54.840 -0.006 0.000 0.877 235 L CB -0.072 41.980 42.059 -0.011 0.000 1.009 235 L HN 0.288 nan 8.230 nan 0.000 0.447 236 R N 1.013 121.514 120.500 0.003 0.000 3.422 236 R HA -0.174 4.168 4.340 0.002 0.000 0.267 236 R C 0.332 176.638 176.300 0.010 0.000 1.074 236 R CA 0.994 57.097 56.100 0.005 0.000 0.718 236 R CB -2.253 28.049 30.300 0.003 0.000 1.157 236 R HN 0.595 nan 8.270 nan 0.000 0.440 237 I N -3.022 117.557 120.570 0.015 0.000 3.569 237 I HA 0.168 4.340 4.170 0.002 0.000 0.334 237 I C 1.404 177.539 176.117 0.030 0.000 1.570 237 I CA 0.026 61.341 61.300 0.025 0.000 1.082 237 I CB 0.947 38.973 38.000 0.043 0.000 1.323 237 I HN 0.013 nan 8.210 nan 0.000 0.489 238 S N 0.551 116.264 115.700 0.021 0.000 2.469 238 S HA -0.214 4.258 4.470 0.002 0.000 0.238 238 S C 1.530 176.143 174.600 0.022 0.000 0.998 238 S CA 1.264 59.477 58.200 0.022 0.000 0.957 238 S CB -0.583 62.626 63.200 0.015 0.000 0.764 238 S HN 0.736 nan 8.310 nan 0.000 0.514 239 D N 1.349 121.759 120.400 0.016 0.000 2.350 239 D HA -0.123 4.519 4.640 0.002 0.000 0.216 239 D C 1.479 177.788 176.300 0.014 0.000 0.968 239 D CA 0.419 54.424 54.000 0.009 0.000 0.894 239 D CB -0.297 40.502 40.800 -0.000 0.000 0.909 239 D HN 0.304 nan 8.370 nan 0.000 0.520 240 R N 0.246 120.764 120.500 0.030 0.000 2.317 240 R HA 0.298 4.639 4.340 0.002 0.000 0.208 240 R C 0.582 176.930 176.300 0.080 0.000 0.914 240 R CA -0.317 55.808 56.100 0.043 0.000 1.060 240 R CB 0.018 30.354 30.300 0.059 0.000 1.015 240 R HN 0.309 nan 8.270 nan 0.000 0.498 241 I N 1.804 122.416 120.570 0.071 0.000 2.363 241 I HA 0.004 4.176 4.170 0.002 0.000 0.292 241 I C 1.710 177.878 176.117 0.085 0.000 1.075 241 I CA 0.113 61.464 61.300 0.084 0.000 1.333 241 I CB 0.924 38.958 38.000 0.057 0.000 1.415 241 I HN 0.124 nan 8.210 nan 0.000 0.502 242 E N 6.832 127.112 120.200 0.133 0.000 2.060 242 E HA 0.016 4.368 4.350 0.002 0.000 0.189 242 E C 0.742 177.425 176.600 0.138 0.000 0.974 242 E CA 0.534 57.013 56.400 0.132 0.000 0.808 242 E CB 0.581 30.384 29.700 0.171 0.000 0.768 242 E HN 0.567 nan 8.360 nan 0.000 0.453 243 R N -1.235 119.393 120.500 0.213 0.000 2.561 243 R HA 0.423 4.765 4.340 0.002 0.000 0.266 243 R C -0.844 175.590 176.300 0.224 0.000 1.091 243 R CA 0.320 56.536 56.100 0.194 0.000 0.927 243 R CB 1.565 31.977 30.300 0.186 0.000 1.240 243 R HN 0.295 nan 8.270 nan 0.000 0.449 244 G N 3.213 112.048 108.800 0.058 0.000 2.466 244 G HA2 -0.106 3.855 3.960 0.002 0.000 0.316 244 G HA3 -0.106 3.855 3.960 0.002 0.000 0.316 244 G C -2.783 172.031 174.900 -0.145 0.000 1.270 244 G CA -0.572 44.418 45.100 -0.183 0.000 0.982 244 G HN 0.569 nan 8.290 nan 0.000 0.506 245 P HA 0.612 nan 4.420 nan 0.000 0.274 245 P C 0.414 177.199 177.300 -0.859 0.000 1.246 245 P CA 0.765 63.505 63.100 -0.600 0.000 0.795 245 P CB 1.447 32.919 31.700 -0.380 0.000 1.006 246 G N -0.096 107.631 108.800 -1.790 0.000 2.619 246 G HA2 0.529 4.490 3.960 0.002 0.000 0.305 246 G HA3 0.529 4.490 3.960 0.002 0.000 0.305 246 G C -1.657 172.070 174.900 -1.955 0.000 1.330 246 G CA -0.782 43.237 45.100 -1.801 0.000 0.789 246 G HN 0.621 nan 8.290 nan 0.000 0.487 247 R N 0.114 119.595 120.500 -1.699 0.000 2.387 247 R HA 0.508 4.849 4.340 0.002 0.000 0.314 247 R C -0.595 175.484 176.300 -0.368 0.000 0.958 247 R CA -0.627 54.982 56.100 -0.818 0.000 0.846 247 R CB 0.222 30.115 30.300 -0.679 0.000 1.147 247 R HN 0.546 nan 8.270 nan 0.000 0.447 248 H N 2.397 121.409 119.070 -0.097 0.000 2.732 248 H HA 0.149 4.706 4.556 0.002 0.000 0.351 248 H C 0.955 176.110 175.328 -0.288 0.000 1.090 248 H CA 0.932 56.842 56.048 -0.229 0.000 1.431 248 H CB 1.716 31.312 29.762 -0.276 0.000 1.447 248 H HN 0.909 nan 8.280 nan 0.000 0.582 249 G N 2.626 111.291 108.800 -0.224 0.000 2.547 249 G HA2 -0.106 3.855 3.960 0.002 0.000 0.214 249 G HA3 -0.106 3.855 3.960 0.002 0.000 0.214 249 G C 0.255 174.782 174.900 -0.621 0.000 1.254 249 G CA 0.010 44.842 45.100 -0.447 0.000 0.817 249 G HN 0.459 nan 8.290 nan 0.000 0.551 250 V N 2.003 121.279 119.914 -1.065 0.000 2.557 250 V HA 0.251 4.372 4.120 0.002 0.000 0.301 250 V C 1.455 177.171 176.094 -0.630 0.000 1.026 250 V CA 1.612 63.350 62.300 -0.936 0.000 1.137 250 V CB 0.472 31.396 31.823 -1.498 0.000 0.917 250 V HN 1.378 nan 8.190 nan 0.000 0.484 251 S N 3.262 118.755 115.700 -0.345 0.000 2.000 251 S HA -0.309 4.162 4.470 0.002 0.000 0.243 251 S C 1.022 175.646 174.600 0.039 0.000 1.092 251 S CA 1.363 59.467 58.200 -0.159 0.000 1.426 251 S CB -1.783 61.298 63.200 -0.197 0.000 1.779 251 S HN 1.923 nan 8.310 nan 0.000 0.565 252 N N 1.029 119.710 118.700 -0.031 0.000 2.778 252 N HA -0.174 4.568 4.740 0.002 0.000 0.249 252 N C -0.011 175.466 175.510 -0.054 0.000 1.069 252 N CA 2.122 55.131 53.050 -0.068 0.000 0.831 252 N CB -1.652 36.831 38.487 -0.007 0.000 1.142 252 N HN 1.900 nan 8.380 nan 0.000 0.573 253 A N -0.235 122.541 122.820 -0.073 0.000 2.302 253 A HA 0.524 4.845 4.320 0.002 0.000 0.285 253 A C 0.001 177.548 177.584 -0.062 0.000 1.105 253 A CA -0.402 51.508 52.037 -0.212 0.000 0.816 253 A CB 0.181 18.658 19.000 -0.872 0.000 1.067 253 A HN 0.314 nan 8.150 nan 0.000 0.489 254 F N 2.293 122.127 119.950 -0.193 0.000 2.412 254 F HA 0.521 5.049 4.527 0.002 0.000 0.348 254 F C -0.119 175.589 175.800 -0.154 0.000 1.102 254 F CA 0.392 58.282 58.000 -0.183 0.000 1.196 254 F CB 0.505 39.438 39.000 -0.112 0.000 1.144 254 F HN 0.610 nan 8.300 nan 0.000 0.541 255 Y N 4.550 124.401 120.300 -0.748 0.000 2.655 255 Y HA 0.789 5.340 4.550 0.002 0.000 0.336 255 Y C -2.350 173.211 175.900 -0.566 0.000 1.154 255 Y CA -1.892 55.881 58.100 -0.545 0.000 1.055 255 Y CB 1.269 39.318 38.460 -0.685 0.000 1.295 255 Y HN 0.675 nan 8.280 nan 0.000 0.465 256 L N 1.930 122.995 121.223 -0.264 0.000 2.549 256 L HA 0.597 4.939 4.340 0.002 0.000 0.259 256 L C -2.435 174.310 176.870 -0.209 0.000 0.934 256 L CA -0.866 53.849 54.840 -0.208 0.000 0.865 256 L CB 2.013 43.999 42.059 -0.121 0.000 1.352 256 L HN 0.713 nan 8.230 nan 0.000 0.410 257 Y N 5.378 125.801 120.300 0.204 0.000 2.364 257 Y HA 0.756 5.308 4.550 0.002 0.000 0.340 257 Y C 0.246 176.245 175.900 0.165 0.000 0.975 257 Y CA -0.629 57.600 58.100 0.216 0.000 1.089 257 Y CB 1.628 40.277 38.460 0.314 0.000 1.192 257 Y HN 0.601 nan 8.280 nan 0.000 0.454 258 I N 0.614 121.371 120.570 0.311 0.000 3.002 258 I HA 0.746 4.917 4.170 0.002 0.000 0.310 258 I C -1.647 174.602 176.117 0.219 0.000 1.087 258 I CA -1.388 60.060 61.300 0.247 0.000 1.017 258 I CB 2.618 40.771 38.000 0.254 0.000 1.226 258 I HN 0.418 nan 8.210 nan 0.000 0.443 259 L N 2.996 124.288 121.223 0.115 0.000 2.356 259 L HA 0.421 4.763 4.340 0.002 0.000 0.277 259 L C -0.565 176.073 176.870 -0.387 0.000 0.996 259 L CA -0.768 54.042 54.840 -0.050 0.000 0.822 259 L CB 1.644 43.667 42.059 -0.059 0.000 1.256 259 L HN 0.708 nan 8.230 nan 0.000 0.413 260 D N 3.693 123.750 120.400 -0.572 0.000 2.398 260 D HA 0.161 4.802 4.640 0.002 0.000 0.247 260 D C -2.051 173.847 176.300 -0.670 0.000 1.227 260 D CA -1.901 51.367 54.000 -1.219 0.000 0.980 260 D CB 0.755 41.122 40.800 -0.722 0.000 1.106 260 D HN 0.136 nan 8.370 nan 0.000 0.493 261 P HA -0.089 nan 4.420 nan 0.000 0.218 261 P C 0.246 177.413 177.300 -0.221 0.000 1.146 261 P CA 1.228 64.154 63.100 -0.289 0.000 0.813 261 P CB 0.142 31.739 31.700 -0.170 0.000 0.778 262 D N -1.549 118.703 120.400 -0.248 0.000 2.342 262 D HA 0.060 4.701 4.640 0.002 0.000 0.221 262 D C 0.209 176.268 176.300 -0.401 0.000 1.101 262 D CA 0.063 53.871 54.000 -0.319 0.000 0.837 262 D CB -0.166 40.394 40.800 -0.400 0.000 0.938 262 D HN 0.024 nan 8.370 nan 0.000 0.508 263 N N 0.679 119.200 118.700 -0.297 0.000 2.909 263 N HA -0.165 4.577 4.740 0.002 0.000 0.242 263 N C -0.275 175.140 175.510 -0.158 0.000 0.975 263 N CA 0.587 53.507 53.050 -0.218 0.000 0.921 263 N CB -1.718 36.660 38.487 -0.181 0.000 1.112 263 N HN 0.457 nan 8.380 nan 0.000 0.581 264 H N 1.039 120.070 119.070 -0.065 0.000 2.964 264 H HA 0.101 4.658 4.556 0.002 0.000 0.328 264 H C 1.221 176.565 175.328 0.027 0.000 1.030 264 H CA 0.306 56.352 56.048 -0.003 0.000 1.445 264 H CB 0.561 30.363 29.762 0.067 0.000 1.449 264 H HN 0.190 nan 8.280 nan 0.000 0.581 265 R N 3.842 124.450 120.500 0.180 0.000 2.297 265 R HA 0.252 4.593 4.340 0.002 0.000 0.308 265 R C -0.813 175.683 176.300 0.326 0.000 1.029 265 R CA -0.622 55.592 56.100 0.190 0.000 0.929 265 R CB 0.321 30.667 30.300 0.076 0.000 1.046 265 R HN 0.382 nan 8.270 nan 0.000 0.461 266 I N 3.498 124.281 120.570 0.355 0.000 2.433 266 I HA 0.273 4.444 4.170 0.002 0.000 0.292 266 I C -0.045 176.272 176.117 0.333 0.000 1.001 266 I CA -0.579 60.960 61.300 0.398 0.000 1.119 266 I CB 1.616 39.885 38.000 0.448 0.000 1.289 266 I HN 0.734 nan 8.210 nan 0.000 0.438 267 E N 6.144 126.502 120.200 0.263 0.000 2.191 267 E HA 0.492 4.844 4.350 0.002 0.000 0.278 267 E C -1.182 175.489 176.600 0.118 0.000 0.972 267 E CA -0.682 55.746 56.400 0.047 0.000 0.804 267 E CB 1.516 31.146 29.700 -0.117 0.000 1.110 267 E HN 0.314 nan 8.360 nan 0.000 0.394 268 I N 4.179 124.793 120.570 0.073 0.000 2.412 268 I HA 0.338 4.509 4.170 0.002 0.000 0.296 268 I C -0.659 175.584 176.117 0.210 0.000 0.987 268 I CA -0.669 60.720 61.300 0.147 0.000 1.180 268 I CB 0.530 38.585 38.000 0.091 0.000 1.340 268 I HN 0.592 nan 8.210 nan 0.000 0.455 269 Y N 3.859 124.223 120.300 0.107 0.000 2.513 269 Y HA 0.582 5.133 4.550 0.002 0.000 0.340 269 Y C -0.693 175.307 175.900 0.167 0.000 1.055 269 Y CA -0.329 57.870 58.100 0.165 0.000 1.020 269 Y CB 2.149 40.735 38.460 0.210 0.000 1.301 269 Y HN 0.697 nan 8.280 nan 0.000 0.453 270 T N 4.727 119.267 114.554 -0.022 0.000 2.932 270 T HA 0.317 4.668 4.350 0.002 0.000 0.318 270 T C -1.506 173.146 174.700 -0.081 0.000 1.265 270 T CA -0.262 61.852 62.100 0.024 0.000 1.036 270 T CB 1.347 70.264 68.868 0.082 0.000 1.209 270 T HN 0.827 nan 8.240 nan 0.000 0.484 271 Q N 1.477 121.277 119.800 -0.000 0.000 2.470 271 Q HA -0.138 4.204 4.340 0.002 0.000 0.290 271 Q C -0.452 175.545 176.000 -0.005 0.000 1.353 271 Q CA 0.976 56.792 55.803 0.021 0.000 0.787 271 Q CB -1.249 27.508 28.738 0.031 0.000 1.158 271 Q HN 0.872 nan 8.270 nan 0.000 0.426 272 D N -0.154 120.228 120.400 -0.030 0.000 2.376 272 D HA 0.303 4.945 4.640 0.002 0.000 0.268 272 D C 0.341 176.690 176.300 0.081 0.000 1.252 272 D CA 0.030 54.033 54.000 0.005 0.000 1.041 272 D CB 0.267 41.054 40.800 -0.022 0.000 1.109 272 D HN 0.257 nan 8.370 nan 0.000 0.552 273 Y N -3.471 116.865 120.300 0.060 0.000 2.650 273 Y HA 0.513 5.064 4.550 0.002 0.000 0.331 273 Y C -0.670 175.285 175.900 0.092 0.000 1.082 273 Y CA -1.960 56.184 58.100 0.073 0.000 1.171 273 Y CB 0.330 38.814 38.460 0.040 0.000 1.326 273 Y HN 0.399 nan 8.280 nan 0.000 0.513 274 Y N 1.462 121.864 120.300 0.169 0.000 2.335 274 Y HA 0.381 4.933 4.550 0.002 0.000 0.331 274 Y C 0.761 176.701 175.900 0.067 0.000 1.094 274 Y CA 0.265 58.399 58.100 0.056 0.000 1.253 274 Y CB 1.385 39.887 38.460 0.070 0.000 1.203 274 Y HN 0.852 nan 8.280 nan 0.000 0.508 275 T N 0.307 114.382 114.554 -0.799 0.000 3.091 275 T HA 0.205 4.557 4.350 0.002 0.000 0.277 275 T C 1.468 175.661 174.700 -0.845 0.000 0.996 275 T CA 0.201 61.881 62.100 -0.700 0.000 0.897 275 T CB -0.029 68.397 68.868 -0.737 0.000 1.109 275 T HN 0.757 nan 8.240 nan 0.000 0.534 276 G N 1.219 109.162 108.800 -1.429 0.000 2.509 276 G HA2 0.021 3.982 3.960 0.002 0.000 0.218 276 G HA3 0.021 3.982 3.960 0.002 0.000 0.218 276 G C 0.134 174.943 174.900 -0.152 0.000 1.124 276 G CA 0.006 44.763 45.100 -0.571 0.000 0.776 276 G HN 0.451 nan 8.290 nan 0.000 0.547 277 D N 0.400 120.712 120.400 -0.146 0.000 2.382 277 D HA 0.206 4.848 4.640 0.002 0.000 0.245 277 D C -0.963 175.363 176.300 0.044 0.000 1.120 277 D CA -1.910 52.132 54.000 0.069 0.000 0.890 277 D CB 1.744 42.630 40.800 0.142 0.000 1.201 277 D HN 0.038 nan 8.370 nan 0.000 0.433 278 P HA -0.108 nan 4.420 nan 0.000 0.222 278 P C 0.220 177.548 177.300 0.047 0.000 1.147 278 P CA 0.922 64.050 63.100 0.047 0.000 0.790 278 P CB 0.290 32.011 31.700 0.035 0.000 0.780 279 D N -1.486 118.943 120.400 0.048 0.000 2.463 279 D HA 0.010 4.651 4.640 0.002 0.000 0.224 279 D C 0.167 176.496 176.300 0.048 0.000 1.174 279 D CA -0.934 53.093 54.000 0.045 0.000 0.829 279 D CB -1.588 39.236 40.800 0.039 0.000 0.993 279 D HN -0.028 nan 8.370 nan 0.000 0.497 280 N N 2.119 120.850 118.700 0.051 0.000 2.294 280 N HA -0.006 4.736 4.740 0.002 0.000 0.263 280 N C -2.366 173.179 175.510 0.058 0.000 1.281 280 N CA -0.615 52.466 53.050 0.050 0.000 0.846 280 N CB 0.458 38.964 38.487 0.032 0.000 1.061 280 N HN -0.035 nan 8.380 nan 0.000 0.478 281 P HA 0.065 nan 4.420 nan 0.000 0.271 281 P C -0.590 176.739 177.300 0.050 0.000 1.226 281 P CA -0.255 62.864 63.100 0.032 0.000 0.765 281 P CB 0.383 32.084 31.700 0.001 0.000 0.835 282 T N 1.340 115.927 114.554 0.054 0.000 2.918 282 T HA 0.497 4.848 4.350 0.002 0.000 0.302 282 T C 0.216 174.942 174.700 0.043 0.000 1.045 282 T CA -0.503 61.642 62.100 0.073 0.000 1.114 282 T CB 0.228 69.144 68.868 0.080 0.000 0.965 282 T HN 0.174 nan 8.240 nan 0.000 0.540 283 I N 1.953 122.562 120.570 0.064 0.000 2.418 283 I HA 0.314 4.485 4.170 0.002 0.000 0.287 283 I C -0.042 176.113 176.117 0.064 0.000 1.008 283 I CA -0.768 60.533 61.300 0.001 0.000 1.104 283 I CB 2.177 40.176 38.000 -0.002 0.000 1.264 283 I HN 0.680 nan 8.210 nan 0.000 0.438 284 T N 4.437 118.988 114.554 -0.005 0.000 2.797 284 T HA 0.431 4.782 4.350 0.002 0.000 0.279 284 T C -1.055 173.662 174.700 0.028 0.000 0.991 284 T CA -0.405 61.757 62.100 0.103 0.000 0.979 284 T CB 0.717 69.644 68.868 0.099 0.000 0.943 284 T HN 0.277 nan 8.240 nan 0.000 0.444 285 W N 2.224 123.562 121.300 0.063 0.000 2.570 285 W HA 0.445 5.106 4.660 0.002 0.000 0.337 285 W C 0.628 177.198 176.519 0.085 0.000 1.067 285 W CA -0.891 56.492 57.345 0.064 0.000 1.229 285 W CB 0.702 30.173 29.460 0.019 0.000 1.355 285 W HN 0.483 nan 8.180 nan 0.000 0.555 286 N N 1.476 120.374 118.700 0.330 0.000 2.520 286 N HA -0.014 4.727 4.740 0.002 0.000 0.273 286 N C 0.849 176.415 175.510 0.094 0.000 1.155 286 N CA 0.019 53.220 53.050 0.252 0.000 0.967 286 N CB 1.750 40.457 38.487 0.366 0.000 1.092 286 N HN 0.510 nan 8.380 nan 0.000 0.457 287 V N 4.535 124.399 119.914 -0.083 0.000 2.568 287 V HA -0.189 3.933 4.120 0.002 0.000 0.253 287 V C 1.503 177.249 176.094 -0.580 0.000 1.072 287 V CA 1.700 63.739 62.300 -0.436 0.000 1.084 287 V CB -0.797 30.485 31.823 -0.902 0.000 0.676 287 V HN 0.691 nan 8.190 nan 0.000 0.469 288 H N -1.139 117.758 119.070 -0.288 0.000 2.539 288 H HA 0.160 4.717 4.556 0.002 0.000 0.267 288 H C 0.591 175.380 175.328 -0.898 0.000 0.982 288 H CA 0.319 56.040 56.048 -0.546 0.000 1.146 288 H CB -0.001 29.396 29.762 -0.607 0.000 1.382 288 H HN 0.437 nan 8.280 nan 0.000 0.577 289 D N 1.427 121.392 120.400 -0.724 0.000 2.346 289 D HA -0.079 4.562 4.640 0.002 0.000 0.260 289 D C 1.042 177.069 176.300 -0.455 0.000 1.252 289 D CA -0.010 53.433 54.000 -0.929 0.000 0.895 289 D CB 0.412 41.128 40.800 -0.141 0.000 1.097 289 D HN 0.084 nan 8.370 nan 0.000 0.489 290 N N 2.839 121.281 118.700 -0.430 0.000 2.571 290 N HA -0.093 4.648 4.740 0.002 0.000 0.189 290 N C 0.893 176.350 175.510 -0.088 0.000 1.154 290 N CA 0.789 53.736 53.050 -0.171 0.000 0.907 290 N CB 0.219 38.697 38.487 -0.016 0.000 0.977 290 N HN 0.480 nan 8.380 nan 0.000 0.449 291 Q N -0.815 118.957 119.800 -0.047 0.000 2.282 291 Q HA 0.098 4.440 4.340 0.002 0.000 0.206 291 Q C 1.501 177.520 176.000 0.031 0.000 0.878 291 Q CA -0.210 55.617 55.803 0.040 0.000 0.944 291 Q CB 0.455 29.201 28.738 0.013 0.000 1.100 291 Q HN 0.484 nan 8.270 nan 0.000 0.509 292 R N 0.103 120.509 120.500 -0.157 0.000 2.090 292 R HA 0.007 4.348 4.340 0.002 0.000 0.228 292 R C 1.647 177.554 176.300 -0.654 0.000 1.110 292 R CA 0.803 56.515 56.100 -0.646 0.000 0.973 292 R CB 0.072 30.155 30.300 -0.362 0.000 0.869 292 R HN 0.050 nan 8.270 nan 0.000 0.440 293 R N 0.095 120.382 120.500 -0.355 0.000 2.087 293 R HA 0.093 4.434 4.340 0.002 0.000 0.213 293 R C -0.178 175.993 176.300 -0.215 0.000 1.137 293 R CA 0.712 56.623 56.100 -0.314 0.000 1.022 293 R CB 0.167 30.271 30.300 -0.326 0.000 0.920 293 R HN 0.158 nan 8.270 nan 0.000 0.451 294 D N -0.224 120.079 120.400 -0.161 0.000 2.381 294 D HA 0.017 4.659 4.640 0.002 0.000 0.235 294 D C 0.341 176.623 176.300 -0.031 0.000 1.068 294 D CA -0.420 53.523 54.000 -0.096 0.000 0.832 294 D CB 0.712 41.476 40.800 -0.060 0.000 1.101 294 D HN 0.175 nan 8.370 nan 0.000 0.515 295 W N 4.581 125.700 121.300 -0.301 0.000 2.392 295 W HA -0.124 4.537 4.660 0.002 0.000 0.279 295 W C -0.037 176.535 176.519 0.089 0.000 1.225 295 W CA 0.270 57.532 57.345 -0.137 0.000 1.233 295 W CB 0.125 29.483 29.460 -0.168 0.000 1.122 295 W HN 0.621 nan 8.180 nan 0.000 0.561 296 W N 0.162 121.504 121.300 0.070 0.000 3.290 296 W HA 0.294 4.955 4.660 0.002 0.000 0.287 296 W C 1.823 178.317 176.519 -0.041 0.000 1.288 296 W CA 0.550 57.877 57.345 -0.031 0.000 1.725 296 W CB -1.315 28.164 29.460 0.032 0.000 1.103 296 W HN 0.194 nan 8.180 nan 0.000 0.670 297 G N 1.120 109.995 108.800 0.125 0.000 2.143 297 G HA2 -0.296 3.665 3.960 0.002 0.000 0.249 297 G HA3 -0.296 3.665 3.960 0.002 0.000 0.249 297 G C 0.352 175.278 174.900 0.044 0.000 0.981 297 G CA -0.115 45.022 45.100 0.061 0.000 0.665 297 G HN 0.142 nan 8.290 nan 0.000 0.528 298 N N 1.851 120.603 118.700 0.087 0.000 2.441 298 N HA 0.311 5.052 4.740 0.002 0.000 0.251 298 N C -1.913 173.595 175.510 -0.004 0.000 1.242 298 N CA -0.661 52.428 53.050 0.066 0.000 0.898 298 N CB 0.798 39.352 38.487 0.111 0.000 1.100 298 N HN 0.255 nan 8.380 nan 0.000 0.443 299 P HA 0.035 nan 4.420 nan 0.000 0.271 299 P C -0.472 176.788 177.300 -0.067 0.000 1.218 299 P CA -0.192 62.889 63.100 -0.032 0.000 0.780 299 P CB 0.675 32.392 31.700 0.029 0.000 0.901 300 V N 4.184 124.044 119.914 -0.090 0.000 2.408 300 V HA 0.006 4.127 4.120 0.002 0.000 0.267 300 V C 0.844 176.876 176.094 -0.104 0.000 1.047 300 V CA -0.600 61.580 62.300 -0.201 0.000 0.937 300 V CB 0.871 32.484 31.823 -0.350 0.000 0.999 300 V HN 0.304 nan 8.190 nan 0.000 0.472 301 V N 9.113 128.963 119.914 -0.107 0.000 2.678 301 V HA -0.052 4.069 4.120 0.002 0.000 0.304 301 V C -0.893 175.228 176.094 0.045 0.000 1.086 301 V CA -0.182 62.101 62.300 -0.028 0.000 1.246 301 V CB 0.416 32.239 31.823 -0.001 0.000 0.861 301 V HN 0.816 nan 8.190 nan 0.000 0.491 302 P HA -0.161 nan 4.420 nan 0.000 0.216 302 P C 1.852 179.253 177.300 0.168 0.000 1.150 302 P CA 1.694 64.903 63.100 0.182 0.000 0.837 302 P CB 0.003 31.775 31.700 0.120 0.000 0.786 303 S N -2.471 113.285 115.700 0.095 0.000 2.419 303 S HA -0.208 4.264 4.470 0.002 0.000 0.235 303 S C 1.923 176.554 174.600 0.051 0.000 1.019 303 S CA 0.615 58.849 58.200 0.057 0.000 0.982 303 S CB -1.750 61.461 63.200 0.018 0.000 0.789 303 S HN 0.238 nan 8.310 nan 0.000 0.490 304 W N 1.235 122.459 121.300 -0.127 0.000 2.388 304 W HA -0.006 4.655 4.660 0.002 0.000 0.294 304 W C 1.526 178.011 176.519 -0.057 0.000 1.212 304 W CA 1.059 58.290 57.345 -0.191 0.000 1.271 304 W CB -0.223 29.001 29.460 -0.393 0.000 1.126 304 W HN 0.302 nan 8.180 nan 0.000 0.535 305 Y N -0.777 119.711 120.300 0.313 0.000 2.420 305 Y HA -0.057 4.494 4.550 0.003 0.000 0.292 305 Y C 2.777 178.718 175.900 0.068 0.000 1.119 305 Y CA 1.763 59.983 58.100 0.201 0.000 1.229 305 Y CB -1.034 37.537 38.460 0.185 0.000 1.026 305 Y HN 0.004 nan 8.280 nan 0.000 0.554 306 T N -3.561 111.098 114.554 0.176 0.000 3.023 306 T HA 0.102 4.454 4.350 0.002 0.000 0.249 306 T C 0.452 175.149 174.700 -0.005 0.000 1.050 306 T CA 0.102 62.251 62.100 0.082 0.000 1.088 306 T CB 0.106 69.019 68.868 0.074 0.000 0.946 306 T HN -0.136 nan 8.240 nan 0.000 0.480 307 E N 1.582 121.740 120.200 -0.070 0.000 2.191 307 E HA 0.785 5.137 4.350 0.002 0.000 0.278 307 E C -0.575 175.876 176.600 -0.248 0.000 0.972 307 E CA -0.528 55.794 56.400 -0.130 0.000 0.804 307 E CB 1.795 31.421 29.700 -0.123 0.000 1.110 307 E HN 0.569 nan 8.360 nan 0.000 0.394 308 A N 1.572 124.280 122.820 -0.187 0.000 2.599 308 A HA 0.579 4.900 4.320 0.002 0.000 0.290 308 A C -0.765 176.763 177.584 -0.094 0.000 1.101 308 A CA -0.718 51.198 52.037 -0.203 0.000 0.674 308 A CB 1.191 20.090 19.000 -0.170 0.000 1.277 308 A HN 0.405 nan 8.150 nan 0.000 0.419 309 S N 0.836 116.516 115.700 -0.034 0.000 2.565 309 S HA 0.352 4.823 4.470 0.002 0.000 0.274 309 S C 0.098 174.698 174.600 0.000 0.000 1.309 309 S CA -0.467 57.756 58.200 0.038 0.000 1.043 309 S CB 0.658 63.978 63.200 0.201 0.000 0.939 309 S HN 0.552 nan 8.310 nan 0.000 0.504 310 K N 1.224 121.617 120.400 -0.011 0.000 2.336 310 K HA 0.284 4.606 4.320 0.002 0.000 0.262 310 K C 0.061 176.626 176.600 -0.058 0.000 0.992 310 K CA -0.345 55.912 56.287 -0.050 0.000 0.927 310 K CB 0.257 32.728 32.500 -0.048 0.000 0.956 310 K HN 0.463 nan 8.250 nan 0.000 0.495 311 V N -0.295 119.545 119.914 -0.123 0.000 2.864 311 V HA 0.551 4.672 4.120 0.002 0.000 0.314 311 V C -0.644 175.367 176.094 -0.138 0.000 1.073 311 V CA -1.151 61.063 62.300 -0.143 0.000 0.956 311 V CB 1.297 32.980 31.823 -0.233 0.000 1.023 311 V HN 0.554 nan 8.190 nan 0.000 0.435 312 L N 2.682 123.835 121.223 -0.117 0.000 2.360 312 L HA 0.590 4.932 4.340 0.002 0.000 0.271 312 L C 0.029 176.833 176.870 -0.109 0.000 1.057 312 L CA -0.727 54.053 54.840 -0.100 0.000 0.803 312 L CB 1.594 43.607 42.059 -0.076 0.000 1.207 312 L HN 0.993 nan 8.230 nan 0.000 0.445 313 D N 0.811 121.156 120.400 -0.092 0.000 2.478 313 D HA 0.128 4.769 4.640 0.002 0.000 0.269 313 D C 0.718 176.981 176.300 -0.062 0.000 1.232 313 D CA -0.582 53.368 54.000 -0.082 0.000 1.059 313 D CB 0.692 41.449 40.800 -0.072 0.000 1.104 313 D HN 0.130 nan 8.370 nan 0.000 0.566 314 L N -0.220 120.975 121.223 -0.047 0.000 2.456 314 L HA 0.000 4.342 4.340 0.002 0.000 0.224 314 L C 1.191 178.064 176.870 0.005 0.000 1.148 314 L CA 1.300 56.125 54.840 -0.024 0.000 0.825 314 L CB -0.919 41.139 42.059 -0.002 0.000 0.937 314 L HN 0.418 nan 8.230 nan 0.000 0.450 315 D N -0.930 119.467 120.400 -0.005 0.000 2.339 315 D HA 0.159 4.800 4.640 0.002 0.000 0.217 315 D C 1.631 177.929 176.300 -0.003 0.000 1.050 315 D CA 0.935 54.937 54.000 0.004 0.000 0.856 315 D CB 0.616 41.414 40.800 -0.002 0.000 0.922 315 D HN 0.314 nan 8.370 nan 0.000 0.518 316 G N 1.246 110.036 108.800 -0.017 0.000 2.141 316 G HA2 -0.225 3.736 3.960 0.002 0.000 0.231 316 G HA3 -0.225 3.736 3.960 0.002 0.000 0.231 316 G C 0.112 174.995 174.900 -0.029 0.000 0.984 316 G CA -0.461 44.627 45.100 -0.021 0.000 0.660 316 G HN 0.173 nan 8.290 nan 0.000 0.525 317 N N 0.111 118.790 118.700 -0.035 0.000 2.487 317 N HA 0.467 5.208 4.740 0.002 0.000 0.292 317 N C 0.536 176.013 175.510 -0.056 0.000 1.108 317 N CA -0.361 52.666 53.050 -0.040 0.000 0.956 317 N CB 1.967 40.432 38.487 -0.036 0.000 1.176 317 N HN 0.055 nan 8.380 nan 0.000 0.484 318 V N 2.340 122.221 119.914 -0.056 0.000 2.599 318 V HA -0.060 4.062 4.120 0.002 0.000 0.300 318 V C 0.887 176.929 176.094 -0.086 0.000 1.034 318 V CA -0.006 62.251 62.300 -0.071 0.000 1.115 318 V CB 0.249 32.035 31.823 -0.062 0.000 0.934 318 V HN 0.449 nan 8.190 nan 0.000 0.485 319 Q N 3.060 122.790 119.800 -0.117 0.000 2.313 319 Q HA 0.135 4.476 4.340 0.002 0.000 0.266 319 Q C 0.239 176.165 176.000 -0.123 0.000 0.989 319 Q CA 0.068 55.789 55.803 -0.136 0.000 0.890 319 Q CB 0.825 29.441 28.738 -0.203 0.000 1.200 319 Q HN 0.818 nan 8.270 nan 0.000 0.396 320 E N 2.206 122.343 120.200 -0.104 0.000 2.413 320 E HA 0.008 4.360 4.350 0.002 0.000 0.263 320 E C -0.403 176.136 176.600 -0.102 0.000 1.015 320 E CA -0.411 55.935 56.400 -0.089 0.000 0.916 320 E CB 0.545 30.202 29.700 -0.072 0.000 0.947 320 E HN 0.328 nan 8.360 nan 0.000 0.440 321 I N 5.055 125.573 120.570 -0.085 0.000 2.441 321 I HA 0.130 4.302 4.170 0.002 0.000 0.287 321 I C 0.074 176.152 176.117 -0.065 0.000 1.049 321 I CA -0.262 60.990 61.300 -0.081 0.000 1.381 321 I CB 0.483 38.445 38.000 -0.065 0.000 1.409 321 I HN 0.464 nan 8.210 nan 0.000 0.523 322 I N 6.644 127.175 120.570 -0.064 0.000 2.354 322 I HA 0.288 4.459 4.170 0.002 0.000 0.292 322 I C 0.228 176.325 176.117 -0.033 0.000 0.989 322 I CA -0.279 60.992 61.300 -0.047 0.000 1.188 322 I CB 1.062 39.032 38.000 -0.050 0.000 1.342 322 I HN 0.230 nan 8.210 nan 0.000 0.457 323 L N 5.471 126.678 121.223 -0.025 0.000 2.426 323 L HA 0.319 4.660 4.340 0.002 0.000 0.271 323 L C 0.872 177.735 176.870 -0.012 0.000 1.169 323 L CA -0.412 54.419 54.840 -0.016 0.000 0.836 323 L CB 0.307 42.359 42.059 -0.012 0.000 1.112 323 L HN 0.627 nan 8.230 nan 0.000 0.465 324 R N 1.121 121.618 120.500 -0.006 0.000 2.442 324 R HA 0.037 4.379 4.340 0.002 0.000 0.291 324 R C 0.900 177.197 176.300 -0.006 0.000 1.069 324 R CA 0.357 56.453 56.100 -0.006 0.000 1.022 324 R CB 0.790 31.092 30.300 0.002 0.000 0.976 324 R HN 0.828 nan 8.270 nan 0.000 0.443 325 T N -0.660 113.887 114.554 -0.012 0.000 3.023 325 T HA 0.073 4.425 4.350 0.002 0.000 0.249 325 T C 0.340 175.032 174.700 -0.012 0.000 1.050 325 T CA -0.243 61.852 62.100 -0.009 0.000 1.088 325 T CB 0.161 69.022 68.868 -0.010 0.000 0.946 325 T HN 0.466 nan 8.240 nan 0.000 0.480 326 D N 2.726 123.108 120.400 -0.031 0.000 2.362 326 D HA 0.200 4.841 4.640 0.002 0.000 0.238 326 D C -0.014 176.266 176.300 -0.032 0.000 1.212 326 D CA -0.060 53.905 54.000 -0.057 0.000 0.902 326 D CB 0.233 40.962 40.800 -0.117 0.000 1.180 326 D HN 0.233 nan 8.370 nan 0.000 0.445 327 D N -0.386 119.998 120.400 -0.027 0.000 2.449 327 D HA -0.007 4.635 4.640 0.002 0.000 0.236 327 D C 0.131 176.525 176.300 0.157 0.000 1.149 327 D CA 0.384 54.433 54.000 0.082 0.000 0.878 327 D CB 0.409 41.312 40.800 0.172 0.000 1.198 327 D HN 0.080 nan 8.370 nan 0.000 0.446 328 S N 0.860 116.647 115.700 0.144 0.000 2.475 328 S HA 0.059 4.530 4.470 0.002 0.000 0.281 328 S C 1.077 175.701 174.600 0.040 0.000 1.198 328 S CA -0.627 57.630 58.200 0.094 0.000 1.063 328 S CB 1.180 64.391 63.200 0.019 0.000 0.972 328 S HN 0.446 nan 8.310 nan 0.000 0.486 329 E N 3.797 123.982 120.200 -0.026 0.000 2.085 329 E HA -0.181 4.170 4.350 0.002 0.000 0.194 329 E C 1.770 178.002 176.600 -0.614 0.000 0.994 329 E CA 1.454 57.610 56.400 -0.407 0.000 0.801 329 E CB -0.161 29.329 29.700 -0.349 0.000 0.743 329 E HN 0.859 nan 8.360 nan 0.000 0.453 330 L N 0.937 121.699 121.223 -0.768 0.000 1.970 330 L HA -0.249 4.092 4.340 0.002 0.000 0.212 330 L C 2.363 179.089 176.870 -0.240 0.000 1.071 330 L CA 1.775 56.241 54.840 -0.624 0.000 0.751 330 L CB -0.270 41.592 42.059 -0.328 0.000 0.889 330 L HN 0.147 nan 8.230 nan 0.000 0.432 331 E N -0.201 119.919 120.200 -0.133 0.000 2.058 331 E HA -0.210 4.142 4.350 0.002 0.000 0.194 331 E C 2.152 178.749 176.600 -0.004 0.000 0.997 331 E CA 1.896 58.278 56.400 -0.030 0.000 0.801 331 E CB -0.641 29.068 29.700 0.014 0.000 0.746 331 E HN 0.659 nan 8.360 nan 0.000 0.450 332 V N -0.666 119.224 119.914 -0.039 0.000 3.217 332 V HA -0.029 4.092 4.120 0.002 0.000 0.264 332 V C 1.999 178.088 176.094 -0.008 0.000 1.135 332 V CA 1.817 64.135 62.300 0.029 0.000 1.142 332 V CB -0.662 31.172 31.823 0.019 0.000 0.754 332 V HN 0.274 nan 8.190 nan 0.000 0.484 333 T N -0.811 113.667 114.554 -0.127 0.000 3.056 333 T HA 0.270 4.621 4.350 0.002 0.000 0.243 333 T C 1.536 176.223 174.700 -0.023 0.000 0.995 333 T CA 0.966 62.992 62.100 -0.124 0.000 1.091 333 T CB 0.034 68.768 68.868 -0.224 0.000 0.990 333 T HN 0.662 nan 8.240 nan 0.000 0.464 334 I N -0.956 119.606 120.570 -0.013 0.000 4.338 334 I HA 0.590 4.761 4.170 0.002 0.000 0.329 334 I C 0.928 177.082 176.117 0.061 0.000 1.378 334 I CA -0.924 60.402 61.300 0.043 0.000 1.170 334 I CB 0.169 38.206 38.000 0.062 0.000 1.206 334 I HN 0.208 nan 8.210 nan 0.000 0.432 335 G N 0.826 109.654 108.800 0.048 0.000 2.616 335 G HA2 0.442 4.403 3.960 0.002 0.000 0.268 335 G HA3 0.442 4.403 3.960 0.002 0.000 0.268 335 G C 1.033 175.986 174.900 0.089 0.000 1.213 335 G CA 0.097 45.233 45.100 0.061 0.000 0.926 335 G HN 0.270 nan 8.290 nan 0.000 0.523 336 A N -0.453 122.417 122.820 0.084 0.000 1.997 336 A HA -0.089 4.232 4.320 0.002 0.000 0.221 336 A C 1.609 179.260 177.584 0.112 0.000 1.172 336 A CA 2.174 54.266 52.037 0.092 0.000 0.645 336 A CB -0.149 18.895 19.000 0.074 0.000 0.813 336 A HN 0.472 nan 8.150 nan 0.000 0.454 337 D N -1.145 119.324 120.400 0.116 0.000 2.402 337 D HA 0.254 4.895 4.640 0.002 0.000 0.216 337 D C 0.843 177.260 176.300 0.195 0.000 1.128 337 D CA 0.625 54.709 54.000 0.140 0.000 0.833 337 D CB 0.137 41.006 40.800 0.115 0.000 0.971 337 D HN 0.378 nan 8.370 nan 0.000 0.503 338 G N 0.517 109.429 108.800 0.188 0.000 2.547 338 G HA2 0.537 4.499 3.960 0.002 0.000 0.291 338 G HA3 0.537 4.499 3.960 0.002 0.000 0.291 338 G C -0.574 174.513 174.900 0.311 0.000 1.211 338 G CA -0.510 44.723 45.100 0.222 0.000 0.950 338 G HN 0.108 nan 8.290 nan 0.000 0.504 339 F N -1.041 118.964 119.950 0.092 0.000 2.693 339 F HA 0.757 5.285 4.527 0.002 0.000 0.309 339 F C -0.546 175.305 175.800 0.086 0.000 1.129 339 F CA -0.964 57.012 58.000 -0.039 0.000 0.948 339 F CB 1.553 40.405 39.000 -0.248 0.000 1.315 339 F HN 0.832 nan 8.300 nan 0.000 0.447 340 S N 1.624 117.306 115.700 -0.031 0.000 2.579 340 S HA 0.880 5.352 4.470 0.002 0.000 0.272 340 S C -1.382 173.308 174.600 0.150 0.000 1.141 340 S CA -0.732 57.397 58.200 -0.118 0.000 0.843 340 S CB 1.892 65.042 63.200 -0.083 0.000 1.122 340 S HN 1.387 nan 8.310 nan 0.000 0.468 341 F N -1.037 118.984 119.950 0.119 0.000 2.579 341 F HA 0.812 5.341 4.527 0.002 0.000 0.324 341 F C 0.854 176.719 175.800 0.108 0.000 1.058 341 F CA -0.938 57.133 58.000 0.118 0.000 0.944 341 F CB 1.116 40.213 39.000 0.161 0.000 1.245 341 F HN 0.495 nan 8.300 nan 0.000 0.477 342 T N -0.307 114.440 114.554 0.321 0.000 2.953 342 T HA 0.209 4.561 4.350 0.002 0.000 0.247 342 T C 0.476 175.394 174.700 0.364 0.000 1.029 342 T CA 0.643 62.885 62.100 0.236 0.000 1.144 342 T CB -0.122 68.823 68.868 0.128 0.000 0.870 342 T HN 0.451 nan 8.240 nan 0.000 0.446 343 R N 1.101 121.808 120.500 0.344 0.000 2.439 343 R HA 0.662 5.003 4.340 0.002 0.000 0.310 343 R C -0.719 175.577 176.300 -0.007 0.000 0.955 343 R CA -0.559 55.661 56.100 0.200 0.000 0.853 343 R CB 1.495 31.841 30.300 0.076 0.000 1.171 343 R HN 0.251 nan 8.270 nan 0.000 0.449 344 A N 1.744 124.364 122.820 -0.333 0.000 2.566 344 A HA 0.338 4.659 4.320 0.002 0.000 0.245 344 A C 1.376 178.722 177.584 -0.397 0.000 1.056 344 A CA 1.153 52.648 52.037 -0.904 0.000 0.757 344 A CB -0.487 18.126 19.000 -0.644 0.000 0.979 344 A HN 1.029 nan 8.150 nan 0.000 0.508 345 G N 1.747 110.336 108.800 -0.352 0.000 2.179 345 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 345 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 345 G C 0.010 174.857 174.900 -0.088 0.000 0.977 345 G CA 0.538 45.541 45.100 -0.162 0.000 0.641 345 G HN 1.071 nan 8.290 nan 0.000 0.533 346 D N 0.228 120.590 120.400 -0.064 0.000 2.280 346 D HA 0.503 5.144 4.640 0.002 0.000 0.236 346 D C 1.382 177.693 176.300 0.018 0.000 1.082 346 D CA -0.679 53.311 54.000 -0.016 0.000 0.834 346 D CB 0.824 41.622 40.800 -0.003 0.000 1.100 346 D HN 0.085 nan 8.370 nan 0.000 0.486 347 E N 1.729 121.936 120.200 0.011 0.000 2.208 347 E HA -0.096 4.255 4.350 0.002 0.000 0.193 347 E C 0.059 176.661 176.600 0.003 0.000 0.988 347 E CA 0.484 56.905 56.400 0.035 0.000 0.828 347 E CB -0.018 29.689 29.700 0.012 0.000 0.763 347 E HN 0.517 nan 8.360 nan 0.000 0.478 348 D N 0.097 120.488 120.400 -0.014 0.000 2.401 348 D HA 0.146 4.787 4.640 0.002 0.000 0.254 348 D C 0.950 177.217 176.300 -0.055 0.000 1.192 348 D CA 1.133 55.114 54.000 -0.033 0.000 0.885 348 D CB 0.244 41.033 40.800 -0.018 0.000 1.147 348 D HN 0.254 nan 8.370 nan 0.000 0.478 349 G N 2.538 111.258 108.800 -0.134 0.000 2.143 349 G HA2 -0.222 3.739 3.960 0.002 0.000 0.249 349 G HA3 -0.222 3.739 3.960 0.002 0.000 0.249 349 G C 0.344 174.991 174.900 -0.422 0.000 0.981 349 G CA 0.332 45.299 45.100 -0.222 0.000 0.665 349 G HN 0.585 nan 8.290 nan 0.000 0.528 350 S N -0.712 114.766 115.700 -0.370 0.000 2.654 350 S HA 0.798 5.270 4.470 0.002 0.000 0.283 350 S C -0.745 173.495 174.600 -0.600 0.000 1.180 350 S CA -0.343 57.666 58.200 -0.318 0.000 1.021 350 S CB 1.095 64.315 63.200 0.033 0.000 1.018 350 S HN 0.339 nan 8.310 nan 0.000 0.532 351 Y N 0.766 121.073 120.300 0.011 0.000 2.373 351 Y HA 0.414 4.965 4.550 0.002 0.000 0.336 351 Y C 0.187 176.038 175.900 -0.082 0.000 0.979 351 Y CA -0.729 57.390 58.100 0.031 0.000 1.080 351 Y CB 1.241 39.724 38.460 0.039 0.000 1.190 351 Y HN 0.600 nan 8.280 nan 0.000 0.446 352 H N 1.464 120.692 119.070 0.263 0.000 2.547 352 H HA 0.370 4.928 4.556 0.002 0.000 0.342 352 H C 0.738 176.173 175.328 0.178 0.000 1.048 352 H CA -0.312 55.867 56.048 0.217 0.000 1.204 352 H CB 1.989 31.826 29.762 0.124 0.000 1.493 352 H HN 0.967 nan 8.280 nan 0.000 0.511 353 G N 3.383 112.338 108.800 0.258 0.000 2.203 353 G HA2 -0.271 3.691 3.960 0.002 0.000 0.263 353 G HA3 -0.271 3.691 3.960 0.002 0.000 0.263 353 G C 0.091 175.084 174.900 0.155 0.000 1.012 353 G CA 1.096 46.306 45.100 0.184 0.000 0.749 353 G HN 0.801 nan 8.290 nan 0.000 0.512 354 Q N -2.607 117.291 119.800 0.164 0.000 2.841 354 Q HA 0.777 5.119 4.340 0.002 0.000 0.309 354 Q C -0.257 175.805 176.000 0.104 0.000 0.868 354 Q CA -0.549 55.334 55.803 0.133 0.000 0.760 354 Q CB 0.393 29.213 28.738 0.137 0.000 1.454 354 Q HN 1.359 nan 8.270 nan 0.000 0.449 355 A N 0.969 123.824 122.820 0.059 0.000 2.246 355 A HA 0.701 5.022 4.320 0.002 0.000 0.291 355 A C 0.210 177.627 177.584 -0.278 0.000 1.103 355 A CA 0.026 52.040 52.037 -0.037 0.000 0.844 355 A CB 0.489 19.512 19.000 0.037 0.000 1.136 355 A HN 0.857 nan 8.150 nan 0.000 0.500 356 S N -0.142 115.224 115.700 -0.557 0.000 2.606 356 S HA 0.343 4.814 4.470 0.002 0.000 0.257 356 S C 0.078 174.416 174.600 -0.436 0.000 1.327 356 S CA 0.178 57.712 58.200 -1.109 0.000 0.984 356 S CB 0.311 63.032 63.200 -0.799 0.000 0.941 356 S HN 0.746 nan 8.310 nan 0.000 0.576 357 K N -0.469 119.725 120.400 -0.343 0.000 3.349 357 K HA -0.192 4.130 4.320 0.002 0.000 0.310 357 K C 0.913 177.277 176.600 -0.393 0.000 1.267 357 K CA 1.142 57.319 56.287 -0.183 0.000 0.920 357 K CB -2.372 30.102 32.500 -0.044 0.000 1.240 357 K HN 1.934 nan 8.250 nan 0.000 0.453 358 G N -0.473 108.142 108.800 -0.308 0.000 2.144 358 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 358 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 358 G C -0.174 174.487 174.900 -0.399 0.000 0.988 358 G CA 0.055 44.953 45.100 -0.338 0.000 0.659 358 G HN 0.145 nan 8.290 nan 0.000 0.522 359 F N 0.777 120.718 119.950 -0.016 0.000 2.458 359 F HA 0.740 5.268 4.527 0.002 0.000 0.330 359 F C 0.731 176.534 175.800 0.005 0.000 1.082 359 F CA -0.819 57.178 58.000 -0.006 0.000 0.995 359 F CB 1.607 40.596 39.000 -0.018 0.000 1.170 359 F HN -0.091 nan 8.300 nan 0.000 0.478 360 K N 1.486 122.027 120.400 0.236 0.000 2.245 360 K HA 0.608 4.929 4.320 0.002 0.000 0.234 360 K C -0.889 175.786 176.600 0.124 0.000 1.021 360 K CA -0.984 55.393 56.287 0.149 0.000 0.898 360 K CB 1.481 34.052 32.500 0.117 0.000 1.163 360 K HN 0.447 nan 8.250 nan 0.000 0.459 361 L N 1.793 123.071 121.223 0.093 0.000 2.410 361 L HA 0.144 4.486 4.340 0.002 0.000 0.273 361 L C 1.037 177.941 176.870 0.058 0.000 1.152 361 L CA -0.283 54.600 54.840 0.070 0.000 0.855 361 L CB 0.394 42.496 42.059 0.070 0.000 1.129 361 L HN 0.773 nan 8.230 nan 0.000 0.463 362 G N 0.000 108.823 108.800 0.039 0.000 5.446 362 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 362 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 362 G CA 0.000 45.118 45.100 0.030 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925