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 2ig9_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 I N 5.472 126.042 120.570 -0.001 0.000 2.325 5 I HA 0.317 4.487 4.170 0.001 0.000 0.291 5 I C -1.874 174.241 176.117 -0.003 0.000 1.019 5 I CA -1.881 59.411 61.300 -0.014 0.000 1.302 5 I CB 0.835 38.831 38.000 -0.007 0.000 1.401 5 I HN 0.326 nan 8.210 nan 0.000 0.485 6 P HA 0.053 nan 4.420 nan 0.000 0.275 6 P C -0.897 176.371 177.300 -0.053 0.000 1.228 6 P CA -0.570 62.505 63.100 -0.042 0.000 0.786 6 P CB 0.869 32.532 31.700 -0.063 0.000 0.927 7 K N 3.769 124.145 120.400 -0.040 0.000 2.316 7 K HA 0.269 4.589 4.320 0.001 0.000 0.289 7 K C -2.077 174.452 176.600 -0.117 0.000 1.070 7 K CA -1.704 54.553 56.287 -0.049 0.000 0.928 7 K CB -0.364 32.136 32.500 -0.001 0.000 1.039 7 K HN 0.290 nan 8.250 nan 0.000 0.480 8 P HA -0.106 nan 4.420 nan 0.000 0.266 8 P C 0.597 177.812 177.300 -0.141 0.000 1.193 8 P CA -0.346 62.571 63.100 -0.305 0.000 0.770 8 P CB 0.720 31.987 31.700 -0.722 0.000 0.836 9 V N 1.260 121.111 119.914 -0.106 0.000 2.453 9 V HA -0.142 3.979 4.120 0.001 0.000 0.247 9 V C 1.250 177.330 176.094 -0.024 0.000 1.048 9 V CA 1.660 63.929 62.300 -0.050 0.000 1.049 9 V CB -1.266 30.532 31.823 -0.042 0.000 0.672 9 V HN 0.696 nan 8.190 nan 0.000 0.457 10 A N 2.550 125.348 122.820 -0.037 0.000 2.540 10 A HA 0.280 4.600 4.320 0.001 0.000 0.239 10 A C -1.830 175.833 177.584 0.132 0.000 1.061 10 A CA -0.627 51.427 52.037 0.029 0.000 0.758 10 A CB -0.591 18.424 19.000 0.024 0.000 0.991 10 A HN 0.349 nan 8.150 nan 0.000 0.502 11 P HA 0.307 nan 4.420 nan 0.000 0.271 11 P C -0.112 177.223 177.300 0.057 0.000 1.218 11 P CA 0.055 63.197 63.100 0.070 0.000 0.780 11 P CB 0.794 32.498 31.700 0.007 0.000 0.901 12 A N 4.968 127.730 122.820 -0.097 0.000 2.407 12 A HA 0.408 4.729 4.320 0.001 0.000 0.248 12 A C -1.888 175.482 177.584 -0.358 0.000 1.082 12 A CA -1.236 50.489 52.037 -0.519 0.000 0.785 12 A CB -1.192 17.470 19.000 -0.565 0.000 1.020 12 A HN 0.453 nan 8.150 nan 0.000 0.489 13 P HA 0.042 nan 4.420 nan 0.000 0.268 13 P C -0.783 176.371 177.300 -0.244 0.000 1.205 13 P CA -0.100 62.833 63.100 -0.279 0.000 0.771 13 P CB 0.521 32.016 31.700 -0.342 0.000 0.858 14 D N 3.110 123.415 120.400 -0.159 0.000 2.348 14 D HA 0.128 4.768 4.640 0.001 0.000 0.259 14 D C -0.094 176.137 176.300 -0.116 0.000 1.296 14 D CA -0.107 53.809 54.000 -0.141 0.000 0.931 14 D CB -0.617 40.127 40.800 -0.094 0.000 1.067 14 D HN 0.199 nan 8.370 nan 0.000 0.503 15 I N 4.830 125.293 120.570 -0.180 0.000 2.416 15 I HA 0.027 4.197 4.170 0.001 0.000 0.288 15 I C 1.604 177.642 176.117 -0.133 0.000 1.051 15 I CA -0.496 60.718 61.300 -0.143 0.000 1.375 15 I CB 1.424 39.251 38.000 -0.289 0.000 1.407 15 I HN 0.327 nan 8.210 nan 0.000 0.516 16 L N 6.190 127.384 121.223 -0.048 0.000 2.127 16 L HA 0.155 4.495 4.340 0.001 0.000 0.203 16 L C 0.647 177.510 176.870 -0.012 0.000 1.080 16 L CA 0.668 55.494 54.840 -0.023 0.000 0.768 16 L CB -0.142 41.923 42.059 0.012 0.000 0.924 16 L HN 0.706 nan 8.230 nan 0.000 0.444 17 R N -1.531 118.981 120.500 0.020 0.000 3.062 17 R HA 0.224 4.565 4.340 0.001 0.000 0.279 17 R C -0.772 175.588 176.300 0.102 0.000 1.003 17 R CA -0.832 55.298 56.100 0.051 0.000 0.872 17 R CB -0.053 30.243 30.300 -0.007 0.000 1.280 17 R HN 0.032 nan 8.270 nan 0.000 0.516 18 C N 0.324 119.633 119.300 0.013 0.000 2.665 18 C HA 0.698 5.158 4.460 0.001 0.000 0.416 18 C C 1.287 176.098 174.990 -0.299 0.000 1.305 18 C CA 0.406 59.196 59.018 -0.379 0.000 1.903 18 C CB 0.203 27.329 27.740 -1.024 0.000 2.704 18 C HN 0.966 nan 8.230 nan 0.000 0.629 19 A N 2.418 125.110 122.820 -0.213 0.000 1.917 19 A HA 0.579 4.900 4.320 0.001 0.000 0.200 19 A C 0.217 177.897 177.584 0.159 0.000 1.671 19 A CA 0.608 52.650 52.037 0.009 0.000 1.034 19 A CB 0.054 19.185 19.000 0.219 0.000 1.057 19 A HN 1.689 nan 8.150 nan 0.000 0.507 20 Y N -2.748 117.611 120.300 0.099 0.000 2.624 20 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 20 Y C -0.818 175.153 175.900 0.119 0.000 1.155 20 Y CA -1.125 57.058 58.100 0.138 0.000 1.046 20 Y CB 0.695 39.296 38.460 0.236 0.000 1.316 20 Y HN 0.408 nan 8.280 nan 0.000 0.457 21 A N 2.038 124.976 122.820 0.197 0.000 2.350 21 A HA 0.605 4.926 4.320 0.001 0.000 0.324 21 A C -1.254 176.369 177.584 0.065 0.000 1.118 21 A CA -0.800 51.184 52.037 -0.090 0.000 0.783 21 A CB 1.539 20.463 19.000 -0.126 0.000 1.236 21 A HN 0.805 nan 8.150 nan 0.000 0.457 22 E N 2.420 122.592 120.200 -0.047 0.000 2.109 22 E HA 0.538 4.888 4.350 0.001 0.000 0.278 22 E C -1.495 175.013 176.600 -0.153 0.000 0.954 22 E CA -0.313 56.055 56.400 -0.054 0.000 0.779 22 E CB 0.640 30.344 29.700 0.007 0.000 1.093 22 E HN 0.621 nan 8.360 nan 0.000 0.401 23 L N 4.727 125.836 121.223 -0.190 0.000 2.313 23 L HA 0.400 4.740 4.340 0.001 0.000 0.283 23 L C -0.379 176.413 176.870 -0.130 0.000 1.013 23 L CA -1.182 53.514 54.840 -0.240 0.000 0.816 23 L CB 1.768 43.600 42.059 -0.379 0.000 1.236 23 L HN 0.352 nan 8.230 nan 0.000 0.419 24 V N 4.189 124.067 119.914 -0.059 0.000 2.555 24 V HA 0.227 4.347 4.120 0.001 0.000 0.286 24 V C 0.280 176.444 176.094 0.116 0.000 1.044 24 V CA -0.379 61.928 62.300 0.011 0.000 1.026 24 V CB 1.378 33.207 31.823 0.011 0.000 0.981 24 V HN 0.556 nan 8.190 nan 0.000 0.480 25 V N 1.931 121.889 119.914 0.073 0.000 2.914 25 V HA 0.632 4.753 4.120 0.001 0.000 0.314 25 V C 0.717 176.832 176.094 0.034 0.000 1.084 25 V CA 0.157 62.511 62.300 0.091 0.000 0.963 25 V CB 1.697 33.579 31.823 0.099 0.000 1.025 25 V HN 0.839 nan 8.190 nan 0.000 0.432 26 T N -2.049 112.512 114.554 0.012 0.000 3.035 26 T HA 0.130 4.480 4.350 0.001 0.000 0.259 26 T C 0.430 175.129 174.700 -0.001 0.000 1.078 26 T CA 1.163 63.261 62.100 -0.004 0.000 1.132 26 T CB -0.073 68.781 68.868 -0.023 0.000 0.900 26 T HN 0.840 nan 8.240 nan 0.000 0.480 27 D N 0.227 120.630 120.400 0.005 0.000 2.473 27 D HA 0.252 4.892 4.640 0.001 0.000 0.253 27 D C 0.441 176.754 176.300 0.023 0.000 1.233 27 D CA -0.575 53.430 54.000 0.007 0.000 0.908 27 D CB 1.923 42.722 40.800 -0.001 0.000 1.170 27 D HN 0.042 nan 8.370 nan 0.000 0.558 28 L N 4.522 125.758 121.223 0.020 0.000 2.109 28 L HA 0.073 4.413 4.340 0.001 0.000 0.207 28 L C 2.167 179.059 176.870 0.038 0.000 1.086 28 L CA 2.045 56.902 54.840 0.027 0.000 0.760 28 L CB -0.310 41.757 42.059 0.013 0.000 0.910 28 L HN 0.533 nan 8.230 nan 0.000 0.437 29 A N -0.721 122.115 122.820 0.027 0.000 1.877 29 A HA -0.169 4.152 4.320 0.001 0.000 0.216 29 A C 2.237 179.846 177.584 0.042 0.000 1.186 29 A CA 1.525 53.578 52.037 0.027 0.000 0.620 29 A CB -0.437 18.572 19.000 0.015 0.000 0.822 29 A HN 0.304 nan 8.150 nan 0.000 0.443 30 K N 0.438 120.862 120.400 0.039 0.000 2.057 30 K HA -0.049 4.271 4.320 0.001 0.000 0.207 30 K C 2.301 178.954 176.600 0.088 0.000 1.049 30 K CA 1.553 57.866 56.287 0.044 0.000 0.931 30 K CB -0.853 31.656 32.500 0.015 0.000 0.714 30 K HN 0.457 nan 8.250 nan 0.000 0.440 31 S N 0.868 116.635 115.700 0.113 0.000 2.368 31 S HA -0.131 4.339 4.470 0.001 0.000 0.225 31 S C 2.014 176.799 174.600 0.309 0.000 1.030 31 S CA 1.101 59.440 58.200 0.231 0.000 0.999 31 S CB -0.144 63.193 63.200 0.229 0.000 0.844 31 S HN 0.319 nan 8.310 nan 0.000 0.459 32 R N 1.773 122.381 120.500 0.181 0.000 2.091 32 R HA -0.118 4.222 4.340 0.001 0.000 0.238 32 R C 2.275 178.642 176.300 0.113 0.000 1.136 32 R CA 1.479 57.662 56.100 0.139 0.000 0.959 32 R CB -0.413 29.926 30.300 0.064 0.000 0.856 32 R HN 0.451 nan 8.270 nan 0.000 0.437 33 N N -0.143 118.614 118.700 0.095 0.000 2.120 33 N HA -0.211 4.529 4.740 0.001 0.000 0.188 33 N C 1.754 177.300 175.510 0.060 0.000 1.024 33 N CA 1.262 54.347 53.050 0.058 0.000 0.852 33 N CB -0.159 38.358 38.487 0.050 0.000 1.003 33 N HN 0.170 nan 8.380 nan 0.000 0.424 34 F N 1.072 120.976 119.950 -0.076 0.000 2.051 34 F HA -0.154 4.373 4.527 0.001 0.000 0.296 34 F C 1.810 177.457 175.800 -0.255 0.000 1.122 34 F CA 1.540 59.419 58.000 -0.202 0.000 1.201 34 F CB -0.733 38.076 39.000 -0.318 0.000 0.978 34 F HN 0.028 nan 8.300 nan 0.000 0.472 35 Y N -1.004 119.316 120.300 0.033 0.000 2.314 35 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 35 Y C 2.241 178.023 175.900 -0.197 0.000 1.129 35 Y CA 1.282 59.311 58.100 -0.118 0.000 1.201 35 Y CB -0.591 37.869 38.460 -0.001 0.000 0.999 35 Y HN -0.073 nan 8.280 nan 0.000 0.541 36 V N -0.916 118.992 119.914 -0.010 0.000 2.490 36 V HA -0.114 4.007 4.120 0.001 0.000 0.238 36 V C 1.616 177.630 176.094 -0.132 0.000 1.056 36 V CA 1.425 63.677 62.300 -0.080 0.000 1.075 36 V CB -0.265 31.534 31.823 -0.039 0.000 0.746 36 V HN 0.209 nan 8.190 nan 0.000 0.479 37 D N 0.315 120.653 120.400 -0.104 0.000 2.123 37 D HA -0.076 4.564 4.640 0.001 0.000 0.200 37 D C 2.125 178.332 176.300 -0.155 0.000 0.976 37 D CA 1.258 55.195 54.000 -0.105 0.000 0.831 37 D CB 0.059 40.822 40.800 -0.062 0.000 0.974 37 D HN 0.277 nan 8.370 nan 0.000 0.469 38 V N 1.198 120.981 119.914 -0.220 0.000 2.273 38 V HA -0.124 3.996 4.120 0.001 0.000 0.242 38 V C 2.503 178.390 176.094 -0.345 0.000 1.035 38 V CA 1.071 63.195 62.300 -0.295 0.000 1.013 38 V CB -0.386 31.194 31.823 -0.404 0.000 0.652 38 V HN 0.130 nan 8.190 nan 0.000 0.452 39 L N 0.296 121.251 121.223 -0.446 0.000 2.509 39 L HA 0.291 4.631 4.340 0.001 0.000 0.222 39 L C 1.738 178.415 176.870 -0.321 0.000 1.123 39 L CA 0.856 55.451 54.840 -0.408 0.000 0.856 39 L CB -0.538 41.219 42.059 -0.504 0.000 0.985 39 L HN 0.639 nan 8.230 nan 0.000 0.456 40 G N 1.017 109.642 108.800 -0.291 0.000 2.160 40 G HA2 -0.285 3.675 3.960 0.001 0.000 0.251 40 G HA3 -0.285 3.675 3.960 0.001 0.000 0.251 40 G C 0.242 174.878 174.900 -0.440 0.000 1.008 40 G CA -0.071 44.836 45.100 -0.321 0.000 0.724 40 G HN 0.228 nan 8.290 nan 0.000 0.514 41 L N 0.734 121.753 121.223 -0.340 0.000 2.473 41 L HA 0.321 4.662 4.340 0.001 0.000 0.268 41 L C 0.987 177.643 176.870 -0.357 0.000 1.215 41 L CA -0.563 54.096 54.840 -0.301 0.000 0.823 41 L CB 0.396 42.343 42.059 -0.186 0.000 1.099 41 L HN 0.198 nan 8.230 nan 0.000 0.483 42 H N 1.461 120.530 119.070 -0.002 0.000 2.517 42 H HA 0.229 4.785 4.556 0.001 0.000 0.317 42 H C -0.597 174.738 175.328 0.011 0.000 1.080 42 H CA -0.632 55.426 56.048 0.018 0.000 1.301 42 H CB 1.572 31.361 29.762 0.045 0.000 1.425 42 H HN 0.201 nan 8.280 nan 0.000 0.471 43 V N 3.453 123.423 119.914 0.094 0.000 2.470 43 V HA -0.041 4.079 4.120 0.001 0.000 0.276 43 V C 0.992 177.122 176.094 0.060 0.000 1.040 43 V CA 0.304 62.642 62.300 0.063 0.000 1.008 43 V CB 1.187 33.028 31.823 0.031 0.000 0.990 43 V HN 0.835 nan 8.190 nan 0.000 0.477 44 S N 3.465 119.192 115.700 0.046 0.000 2.483 44 S HA 0.217 4.688 4.470 0.001 0.000 0.221 44 S C -0.191 174.455 174.600 0.078 0.000 1.030 44 S CA 0.283 58.445 58.200 -0.064 0.000 0.925 44 S CB 0.158 63.131 63.200 -0.379 0.000 0.795 44 S HN 0.748 nan 8.310 nan 0.000 0.511 45 Y N 1.147 121.467 120.300 0.032 0.000 2.638 45 Y HA 0.424 4.975 4.550 0.001 0.000 0.334 45 Y C -1.988 174.004 175.900 0.153 0.000 1.182 45 Y CA -1.071 57.058 58.100 0.048 0.000 1.102 45 Y CB 0.762 39.178 38.460 -0.073 0.000 1.343 45 Y HN 0.182 nan 8.280 nan 0.000 0.463 46 E N 2.707 122.528 120.200 -0.631 0.000 2.390 46 E HA 0.593 4.943 4.350 0.001 0.000 0.280 46 E C -2.104 174.187 176.600 -0.515 0.000 0.992 46 E CA -0.888 55.316 56.400 -0.327 0.000 0.790 46 E CB 3.033 32.658 29.700 -0.125 0.000 1.248 46 E HN 0.503 nan 8.360 nan 0.000 0.447 47 D N -0.276 120.020 120.400 -0.174 0.000 3.009 47 D HA 0.059 4.699 4.640 0.001 0.000 0.318 47 D C 0.498 176.787 176.300 -0.020 0.000 1.273 47 D CA -0.405 53.538 54.000 -0.095 0.000 1.001 47 D CB -0.092 40.710 40.800 0.004 0.000 1.411 47 D HN 0.582 nan 8.370 nan 0.000 0.577 48 E N -0.632 119.570 120.200 0.002 0.000 2.478 48 E HA -0.072 4.278 4.350 0.001 0.000 0.198 48 E C 0.164 176.774 176.600 0.017 0.000 1.046 48 E CA 0.642 57.046 56.400 0.006 0.000 0.870 48 E CB -0.315 29.389 29.700 0.008 0.000 0.818 48 E HN 0.257 nan 8.360 nan 0.000 0.527 49 N N -0.032 118.690 118.700 0.036 0.000 2.460 49 N HA 0.089 4.829 4.740 0.001 0.000 0.193 49 N C -0.035 175.491 175.510 0.027 0.000 1.080 49 N CA 0.333 53.405 53.050 0.037 0.000 0.869 49 N CB 0.782 39.302 38.487 0.055 0.000 1.201 49 N HN 0.152 nan 8.380 nan 0.000 0.457 50 Q N 0.141 119.974 119.800 0.055 0.000 2.416 50 Q HA 0.581 4.922 4.340 0.001 0.000 0.281 50 Q C -1.203 174.812 176.000 0.026 0.000 1.067 50 Q CA -0.486 55.318 55.803 0.002 0.000 0.809 50 Q CB 3.103 31.865 28.738 0.040 0.000 1.418 50 Q HN 0.011 nan 8.270 nan 0.000 0.411 51 I N 1.405 121.917 120.570 -0.097 0.000 2.498 51 I HA 0.372 4.543 4.170 0.001 0.000 0.290 51 I C -1.352 174.661 176.117 -0.174 0.000 1.032 51 I CA -0.748 60.535 61.300 -0.028 0.000 1.073 51 I CB 1.335 39.314 38.000 -0.035 0.000 1.251 51 I HN 0.517 nan 8.210 nan 0.000 0.426 52 Y N 6.408 126.693 120.300 -0.025 0.000 2.331 52 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 52 Y C -0.384 175.500 175.900 -0.027 0.000 0.976 52 Y CA -0.619 57.447 58.100 -0.057 0.000 1.137 52 Y CB 1.340 39.839 38.460 0.064 0.000 1.172 52 Y HN 0.283 nan 8.280 nan 0.000 0.478 53 L N 4.984 126.255 121.223 0.079 0.000 2.381 53 L HA 0.713 5.053 4.340 0.001 0.000 0.268 53 L C -0.597 176.353 176.870 0.133 0.000 0.997 53 L CA -1.040 53.843 54.840 0.072 0.000 0.818 53 L CB 2.426 44.479 42.059 -0.010 0.000 1.310 53 L HN 0.631 nan 8.230 nan 0.000 0.416 54 R N 0.339 120.918 120.500 0.132 0.000 2.837 54 R HA 0.767 5.107 4.340 0.001 0.000 0.271 54 R C -0.630 175.788 176.300 0.196 0.000 0.993 54 R CA -0.692 55.501 56.100 0.155 0.000 0.931 54 R CB 1.836 32.187 30.300 0.084 0.000 1.206 54 R HN 0.625 nan 8.270 nan 0.000 0.474 55 S N 0.719 116.550 115.700 0.218 0.000 2.655 55 S HA 0.137 4.608 4.470 0.001 0.000 0.265 55 S C 0.636 175.398 174.600 0.270 0.000 1.240 55 S CA -0.730 57.624 58.200 0.256 0.000 0.986 55 S CB 0.365 63.737 63.200 0.287 0.000 0.985 55 S HN 0.605 nan 8.310 nan 0.000 0.562 56 F N 1.131 121.150 119.950 0.114 0.000 2.216 56 F HA 0.052 4.580 4.527 0.001 0.000 0.300 56 F C 2.020 177.843 175.800 0.038 0.000 1.085 56 F CA 1.546 59.568 58.000 0.036 0.000 1.326 56 F CB -0.262 38.796 39.000 0.097 0.000 1.027 56 F HN 0.742 nan 8.300 nan 0.000 0.497 57 E N -0.549 119.729 120.200 0.130 0.000 2.501 57 E HA 0.019 4.369 4.350 0.001 0.000 0.201 57 E C 0.008 176.633 176.600 0.043 0.000 1.016 57 E CA -0.173 56.264 56.400 0.062 0.000 0.920 57 E CB 0.240 30.035 29.700 0.159 0.000 1.023 57 E HN 0.162 nan 8.360 nan 0.000 0.474 58 E N 0.410 120.625 120.200 0.026 0.000 2.331 58 E HA 0.068 4.418 4.350 0.001 0.000 0.272 58 E C 0.006 176.589 176.600 -0.027 0.000 1.036 58 E CA -0.272 56.113 56.400 -0.026 0.000 0.864 58 E CB 0.471 30.153 29.700 -0.030 0.000 1.035 58 E HN 0.131 nan 8.360 nan 0.000 0.408 59 F N 3.880 123.756 119.950 -0.124 0.000 2.727 59 F HA 0.338 4.866 4.527 0.002 0.000 0.302 59 F C 0.582 176.260 175.800 -0.204 0.000 1.107 59 F CA -0.682 57.212 58.000 -0.177 0.000 1.277 59 F CB -0.466 38.385 39.000 -0.248 0.000 1.079 59 F HN 0.372 nan 8.300 nan 0.000 0.594 60 I N -0.677 119.375 120.570 -0.864 0.000 3.079 60 I HA 0.140 4.310 4.170 0.001 0.000 0.295 60 I C 2.077 178.059 176.117 -0.225 0.000 1.094 60 I CA -0.407 60.579 61.300 -0.524 0.000 1.295 60 I CB 0.321 37.998 38.000 -0.539 0.000 1.443 60 I HN 0.118 nan 8.210 nan 0.000 0.607 61 H N 2.347 121.255 119.070 -0.271 0.000 2.387 61 H HA -0.111 4.445 4.556 0.000 0.000 0.299 61 H C -0.205 175.088 175.328 -0.059 0.000 1.099 61 H CA 1.975 57.924 56.048 -0.165 0.000 1.315 61 H CB 0.136 29.798 29.762 -0.166 0.000 1.380 61 H HN 0.818 nan 8.280 nan 0.000 0.513 62 H N -3.097 115.983 119.070 0.017 0.000 3.037 62 H HA 0.144 4.701 4.556 0.001 0.000 0.336 62 H C -0.708 174.657 175.328 0.061 0.000 1.323 62 H CA -0.561 55.502 56.048 0.024 0.000 1.159 62 H CB 0.416 30.244 29.762 0.109 0.000 1.882 62 H HN 0.019 nan 8.280 nan 0.000 0.535 63 N N -0.103 118.775 118.700 0.296 0.000 2.250 63 N HA 0.176 4.917 4.740 0.001 0.000 0.190 63 N C -0.597 175.147 175.510 0.389 0.000 1.116 63 N CA 0.023 53.269 53.050 0.326 0.000 0.881 63 N CB 1.011 39.697 38.487 0.330 0.000 1.006 63 N HN 0.248 nan 8.380 nan 0.000 0.491 64 L N 0.839 122.241 121.223 0.297 0.000 2.493 64 L HA 0.480 4.820 4.340 0.001 0.000 0.265 64 L C -1.749 175.039 176.870 -0.136 0.000 0.954 64 L CA -0.807 54.111 54.840 0.130 0.000 0.844 64 L CB 1.986 44.112 42.059 0.110 0.000 1.302 64 L HN -0.292 nan 8.230 nan 0.000 0.405 65 V N 5.862 125.627 119.914 -0.248 0.000 2.409 65 V HA 0.500 4.620 4.120 0.001 0.000 0.291 65 V C -0.276 175.589 176.094 -0.382 0.000 1.020 65 V CA -0.548 61.431 62.300 -0.535 0.000 0.848 65 V CB 1.612 32.992 31.823 -0.738 0.000 0.990 65 V HN 0.571 nan 8.190 nan 0.000 0.430 66 L N 4.359 125.356 121.223 -0.376 0.000 2.265 66 L HA 0.575 4.916 4.340 0.001 0.000 0.289 66 L C 0.138 176.884 176.870 -0.207 0.000 1.033 66 L CA -0.055 54.636 54.840 -0.247 0.000 0.814 66 L CB 1.494 43.438 42.059 -0.191 0.000 1.203 66 L HN 0.559 nan 8.230 nan 0.000 0.423 67 T N 2.811 117.278 114.554 -0.145 0.000 2.792 67 T HA 0.211 4.561 4.350 0.001 0.000 0.280 67 T C -0.126 174.550 174.700 -0.041 0.000 0.990 67 T CA -0.619 61.423 62.100 -0.097 0.000 0.960 67 T CB 1.606 70.419 68.868 -0.092 0.000 0.939 67 T HN 0.411 nan 8.240 nan 0.000 0.439 68 K N 2.213 122.600 120.400 -0.021 0.000 2.401 68 K HA 0.492 4.812 4.320 0.001 0.000 0.278 68 K C 0.216 176.815 176.600 -0.001 0.000 1.018 68 K CA -0.054 56.231 56.287 -0.004 0.000 0.981 68 K CB 0.132 32.634 32.500 0.002 0.000 0.933 68 K HN 0.832 nan 8.250 nan 0.000 0.477 69 G N 3.306 112.107 108.800 0.002 0.000 2.623 69 G HA2 0.268 4.228 3.960 0.001 0.000 0.290 69 G HA3 0.268 4.228 3.960 0.001 0.000 0.290 69 G C -2.477 172.422 174.900 -0.001 0.000 1.437 69 G CA -0.954 44.147 45.100 0.001 0.000 0.798 69 G HN 0.448 nan 8.290 nan 0.000 0.488 70 P HA 0.079 nan 4.420 nan 0.000 0.220 70 P C 0.310 177.603 177.300 -0.012 0.000 1.152 70 P CA 0.670 63.765 63.100 -0.008 0.000 0.812 70 P CB 0.521 32.216 31.700 -0.009 0.000 0.792 71 V N 0.390 120.297 119.914 -0.010 0.000 2.525 71 V HA 0.546 4.666 4.120 0.001 0.000 0.299 71 V C 0.086 176.180 176.094 0.000 0.000 1.034 71 V CA -1.449 60.842 62.300 -0.015 0.000 0.863 71 V CB 1.413 33.224 31.823 -0.020 0.000 0.999 71 V HN 0.088 nan 8.190 nan 0.000 0.423 72 A N 3.845 126.662 122.820 -0.004 0.000 2.488 72 A HA 0.799 5.119 4.320 0.001 0.000 0.249 72 A C 0.420 178.066 177.584 0.104 0.000 1.083 72 A CA 0.730 52.793 52.037 0.043 0.000 0.768 72 A CB 0.137 19.081 19.000 -0.094 0.000 1.017 72 A HN 1.895 nan 8.150 nan 0.000 0.496 73 A N 1.911 124.854 122.820 0.205 0.000 2.583 73 A HA 0.534 4.854 4.320 0.001 0.000 0.292 73 A C -0.919 176.672 177.584 0.011 0.000 1.045 73 A CA -0.688 51.426 52.037 0.129 0.000 0.672 73 A CB 0.284 19.294 19.000 0.016 0.000 1.283 73 A HN 1.842 nan 8.150 nan 0.000 0.419 74 L N 1.034 122.224 121.223 -0.055 0.000 2.462 74 L HA 0.369 4.709 4.340 0.001 0.000 0.272 74 L C 1.165 177.970 176.870 -0.108 0.000 1.166 74 L CA 0.964 55.726 54.840 -0.130 0.000 0.880 74 L CB 0.306 42.301 42.059 -0.107 0.000 1.142 74 L HN 0.883 nan 8.230 nan 0.000 0.473 75 K N 3.923 124.247 120.400 -0.125 0.000 2.244 75 K HA 0.477 4.797 4.320 0.001 0.000 0.200 75 K C -0.170 176.348 176.600 -0.136 0.000 1.052 75 K CA 0.606 56.829 56.287 -0.106 0.000 0.980 75 K CB 0.401 32.852 32.500 -0.081 0.000 0.838 75 K HN 0.747 nan 8.250 nan 0.000 0.481 76 A N 0.851 123.561 122.820 -0.183 0.000 2.540 76 A HA 0.489 4.810 4.320 0.001 0.000 0.297 76 A C -1.485 175.839 177.584 -0.434 0.000 1.056 76 A CA -0.725 51.159 52.037 -0.256 0.000 0.700 76 A CB 1.203 20.051 19.000 -0.253 0.000 1.280 76 A HN 0.163 nan 8.150 nan 0.000 0.398 77 M N 2.164 121.437 119.600 -0.546 0.000 2.088 77 M HA 0.548 5.029 4.480 0.001 0.000 0.346 77 M C 0.142 175.851 176.300 -0.986 0.000 1.111 77 M CA -0.124 54.544 55.300 -1.053 0.000 1.017 77 M CB 1.565 33.411 32.600 -1.256 0.000 1.568 77 M HN 0.922 nan 8.290 nan 0.000 0.445 78 A N 4.339 126.561 122.820 -0.996 0.000 2.317 78 A HA 0.859 5.179 4.320 0.001 0.000 0.327 78 A C -1.333 175.847 177.584 -0.673 0.000 1.178 78 A CA -0.433 51.127 52.037 -0.794 0.000 0.817 78 A CB 0.526 18.866 19.000 -1.098 0.000 1.189 78 A HN 0.736 nan 8.150 nan 0.000 0.489 79 F N 0.988 120.737 119.950 -0.335 0.000 2.482 79 F HA 0.553 5.080 4.527 0.000 0.000 0.331 79 F C 0.664 176.229 175.800 -0.393 0.000 1.115 79 F CA -0.486 57.352 58.000 -0.269 0.000 0.955 79 F CB 1.877 40.710 39.000 -0.278 0.000 1.136 79 F HN 0.656 nan 8.300 nan 0.000 0.452 80 R N 2.389 122.710 120.500 -0.299 0.000 2.441 80 R HA 0.642 4.983 4.340 0.001 0.000 0.284 80 R C -0.824 175.361 176.300 -0.192 0.000 1.070 80 R CA -0.522 55.192 56.100 -0.645 0.000 1.047 80 R CB 0.982 30.954 30.300 -0.547 0.000 1.016 80 R HN 0.639 nan 8.270 nan 0.000 0.477 81 V N 1.628 121.476 119.914 -0.110 0.000 2.975 81 V HA 0.433 4.554 4.120 0.001 0.000 0.318 81 V C 1.113 177.302 176.094 0.158 0.000 1.077 81 V CA -0.797 61.539 62.300 0.060 0.000 1.000 81 V CB 1.791 33.677 31.823 0.106 0.000 1.066 81 V HN 0.927 nan 8.190 nan 0.000 0.452 82 R N 0.568 121.123 120.500 0.092 0.000 2.115 82 R HA 0.078 4.419 4.340 0.001 0.000 0.226 82 R C 0.734 177.048 176.300 0.023 0.000 1.100 82 R CA 1.484 57.652 56.100 0.113 0.000 0.980 82 R CB -0.001 30.314 30.300 0.026 0.000 0.875 82 R HN 1.043 nan 8.270 nan 0.000 0.445 83 T N -4.610 109.842 114.554 -0.168 0.000 2.896 83 T HA 0.367 4.718 4.350 0.001 0.000 0.297 83 T C -2.431 171.977 174.700 -0.487 0.000 1.108 83 T CA -1.971 59.788 62.100 -0.568 0.000 1.004 83 T CB 2.203 70.891 68.868 -0.299 0.000 1.159 83 T HN -0.259 nan 8.240 nan 0.000 0.499 84 P HA -0.064 nan 4.420 nan 0.000 0.216 84 P C 1.069 178.340 177.300 -0.049 0.000 1.150 84 P CA 1.100 64.110 63.100 -0.151 0.000 0.843 84 P CB 0.058 31.693 31.700 -0.109 0.000 0.787 85 E N -0.677 119.468 120.200 -0.092 0.000 2.265 85 E HA -0.148 4.202 4.350 0.001 0.000 0.196 85 E C 1.624 178.211 176.600 -0.022 0.000 0.996 85 E CA 0.879 57.254 56.400 -0.042 0.000 0.832 85 E CB -0.982 28.684 29.700 -0.056 0.000 0.756 85 E HN 0.328 nan 8.360 nan 0.000 0.491 86 D N -0.369 120.012 120.400 -0.033 0.000 2.264 86 D HA -0.085 4.555 4.640 0.001 0.000 0.208 86 D C 1.719 178.030 176.300 0.018 0.000 0.966 86 D CA 0.583 54.570 54.000 -0.022 0.000 0.864 86 D CB 0.267 41.051 40.800 -0.027 0.000 0.933 86 D HN 0.089 nan 8.370 nan 0.000 0.499 87 V N 1.421 121.385 119.914 0.083 0.000 2.358 87 V HA -0.198 3.922 4.120 0.001 0.000 0.246 87 V C 2.037 178.194 176.094 0.106 0.000 1.047 87 V CA 1.467 63.853 62.300 0.144 0.000 1.035 87 V CB -0.336 31.615 31.823 0.214 0.000 0.658 87 V HN 0.029 nan 8.190 nan 0.000 0.452 88 D N 0.294 120.740 120.400 0.077 0.000 2.123 88 D HA -0.162 4.478 4.640 0.001 0.000 0.196 88 D C 2.274 178.606 176.300 0.052 0.000 0.992 88 D CA 1.329 55.368 54.000 0.065 0.000 0.833 88 D CB -0.146 40.680 40.800 0.044 0.000 0.954 88 D HN 0.436 nan 8.370 nan 0.000 0.455 89 K N 0.515 120.928 120.400 0.021 0.000 2.057 89 K HA -0.032 4.288 4.320 0.001 0.000 0.207 89 K C 2.136 178.742 176.600 0.009 0.000 1.049 89 K CA 1.093 57.384 56.287 0.006 0.000 0.931 89 K CB -0.067 32.410 32.500 -0.038 0.000 0.714 89 K HN 0.011 nan 8.250 nan 0.000 0.440 90 A N 1.470 124.262 122.820 -0.047 0.000 1.902 90 A HA -0.253 4.068 4.320 0.001 0.000 0.217 90 A C 2.090 179.778 177.584 0.172 0.000 1.181 90 A CA 1.748 53.734 52.037 -0.086 0.000 0.623 90 A CB -0.457 18.336 19.000 -0.344 0.000 0.818 90 A HN 0.405 nan 8.150 nan 0.000 0.443 91 E N -0.222 120.069 120.200 0.153 0.000 2.051 91 E HA -0.134 4.217 4.350 0.001 0.000 0.192 91 E C 2.149 178.849 176.600 0.168 0.000 0.991 91 E CA 1.117 57.627 56.400 0.183 0.000 0.799 91 E CB -0.266 29.520 29.700 0.143 0.000 0.748 91 E HN 0.540 nan 8.360 nan 0.000 0.449 92 A N 0.025 122.918 122.820 0.122 0.000 1.930 92 A HA -0.190 4.130 4.320 0.001 0.000 0.217 92 A C 2.019 179.654 177.584 0.085 0.000 1.175 92 A CA 1.385 53.474 52.037 0.087 0.000 0.627 92 A CB -0.885 18.152 19.000 0.061 0.000 0.815 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 Y N -1.084 119.190 120.300 -0.042 0.000 2.114 93 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 93 Y C 2.247 178.046 175.900 -0.168 0.000 1.143 93 Y CA 2.302 60.316 58.100 -0.143 0.000 1.135 93 Y CB -0.439 37.872 38.460 -0.249 0.000 0.980 93 Y HN 0.382 nan 8.280 nan 0.000 0.499 94 Y N 0.196 120.607 120.300 0.185 0.000 2.293 94 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 94 Y C 2.570 178.492 175.900 0.037 0.000 1.137 94 Y CA 1.684 59.857 58.100 0.121 0.000 1.202 94 Y CB -0.564 37.998 38.460 0.170 0.000 0.990 94 Y HN 0.222 nan 8.280 nan 0.000 0.537 95 Q N -0.005 119.895 119.800 0.166 0.000 2.096 95 Q HA -0.275 4.066 4.340 0.001 0.000 0.204 95 Q C 2.196 178.202 176.000 0.010 0.000 0.982 95 Q CA 1.898 57.750 55.803 0.082 0.000 0.850 95 Q CB -0.198 28.584 28.738 0.073 0.000 0.901 95 Q HN 0.554 nan 8.270 nan 0.000 0.422 96 E N 0.634 120.805 120.200 -0.048 0.000 2.110 96 E HA -0.183 4.167 4.350 0.001 0.000 0.193 96 E C 1.683 178.205 176.600 -0.130 0.000 0.988 96 E CA 0.672 57.008 56.400 -0.106 0.000 0.804 96 E CB -0.015 29.584 29.700 -0.169 0.000 0.745 96 E HN 0.333 nan 8.360 nan 0.000 0.458 97 L N -0.255 120.870 121.223 -0.163 0.000 2.549 97 L HA 0.028 4.369 4.340 0.001 0.000 0.229 97 L C 1.378 178.217 176.870 -0.051 0.000 1.158 97 L CA 0.532 55.294 54.840 -0.130 0.000 0.842 97 L CB -0.283 41.682 42.059 -0.157 0.000 0.952 97 L HN 0.413 nan 8.230 nan 0.000 0.452 98 G N -0.565 108.225 108.800 -0.018 0.000 2.198 98 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 98 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 98 G C 0.037 174.950 174.900 0.020 0.000 1.042 98 G CA -0.058 45.041 45.100 -0.002 0.000 0.791 98 G HN 0.328 nan 8.290 nan 0.000 0.502 99 C N -0.198 119.142 119.300 0.066 0.000 2.365 99 C HA 0.675 5.135 4.460 0.001 0.000 0.351 99 C C 1.216 176.252 174.990 0.075 0.000 1.240 99 C CA -0.986 58.081 59.018 0.083 0.000 2.062 99 C CB 1.081 28.933 27.740 0.187 0.000 2.387 99 C HN 0.764 nan 8.230 nan 0.000 0.537 100 R N 2.001 122.526 120.500 0.043 0.000 2.502 100 R HA 0.303 4.643 4.340 0.001 0.000 0.292 100 R C 0.228 176.562 176.300 0.056 0.000 0.998 100 R CA 0.762 56.887 56.100 0.042 0.000 1.056 100 R CB 0.352 30.665 30.300 0.020 0.000 0.939 100 R HN 0.953 nan 8.270 nan 0.000 0.411 101 T N 0.623 115.225 114.554 0.079 0.000 2.907 101 T HA 0.426 4.777 4.350 0.001 0.000 0.292 101 T C -0.723 174.051 174.700 0.124 0.000 1.043 101 T CA -0.928 61.232 62.100 0.100 0.000 1.003 101 T CB 1.862 70.810 68.868 0.134 0.000 1.084 101 T HN 0.680 nan 8.240 nan 0.000 0.483 102 E N 0.574 120.879 120.200 0.175 0.000 2.263 102 E HA 0.502 4.852 4.350 0.001 0.000 0.268 102 E C -1.346 175.484 176.600 0.383 0.000 0.884 102 E CA -0.830 55.728 56.400 0.263 0.000 0.766 102 E CB 1.934 31.835 29.700 0.336 0.000 1.196 102 E HN 0.614 nan 8.360 nan 0.000 0.416 103 R N 2.980 123.638 120.500 0.263 0.000 2.494 103 R HA 0.442 4.783 4.340 0.001 0.000 0.305 103 R C -1.200 175.148 176.300 0.080 0.000 0.959 103 R CA -0.404 55.832 56.100 0.228 0.000 0.864 103 R CB 0.986 31.381 30.300 0.159 0.000 1.159 103 R HN 0.412 nan 8.270 nan 0.000 0.446 104 R N 4.161 124.667 120.500 0.009 0.000 2.473 104 R HA 0.243 4.584 4.340 0.001 0.000 0.303 104 R C 0.190 176.458 176.300 -0.054 0.000 1.002 104 R CA -0.930 55.060 56.100 -0.183 0.000 0.884 104 R CB 1.572 31.482 30.300 -0.651 0.000 1.173 104 R HN 0.464 nan 8.270 nan 0.000 0.464 105 K N 0.983 121.370 120.400 -0.022 0.000 2.211 105 K HA -0.121 4.200 4.320 0.001 0.000 0.204 105 K C 0.219 176.823 176.600 0.006 0.000 1.047 105 K CA 1.464 57.761 56.287 0.018 0.000 0.935 105 K CB 0.282 32.790 32.500 0.012 0.000 0.728 105 K HN 0.553 nan 8.250 nan 0.000 0.452 106 D N -0.341 120.034 120.400 -0.043 0.000 2.462 106 D HA 0.163 4.803 4.640 0.001 0.000 0.221 106 D C 0.466 176.722 176.300 -0.074 0.000 1.173 106 D CA 0.256 54.225 54.000 -0.051 0.000 0.831 106 D CB 0.708 41.470 40.800 -0.064 0.000 1.001 106 D HN 0.213 nan 8.370 nan 0.000 0.499 107 G N 0.435 109.187 108.800 -0.080 0.000 2.699 107 G HA2 -0.259 3.701 3.960 0.001 0.000 0.686 107 G HA3 -0.259 3.701 3.960 0.001 0.000 0.686 107 G C 0.044 174.863 174.900 -0.134 0.000 1.301 107 G CA -0.848 44.238 45.100 -0.024 0.000 0.816 107 G HN 0.136 nan 8.290 nan 0.000 0.595 108 F N 0.128 120.103 119.950 0.041 0.000 2.569 108 F HA 0.375 4.902 4.527 0.000 0.000 0.295 108 F C 1.753 177.574 175.800 0.035 0.000 1.115 108 F CA 1.166 59.193 58.000 0.046 0.000 1.450 108 F CB 0.525 39.570 39.000 0.074 0.000 1.107 108 F HN 0.734 nan 8.300 nan 0.000 0.563 109 V N -3.074 116.955 119.914 0.192 0.000 3.130 109 V HA 0.456 4.576 4.120 0.001 0.000 0.310 109 V C -0.600 175.507 176.094 0.021 0.000 1.158 109 V CA -1.841 60.547 62.300 0.147 0.000 1.029 109 V CB 1.611 33.511 31.823 0.128 0.000 1.057 109 V HN -0.142 nan 8.190 nan 0.000 0.436 110 K N 1.089 121.448 120.400 -0.068 0.000 2.382 110 K HA 0.511 4.831 4.320 0.001 0.000 0.275 110 K C 1.152 177.394 176.600 -0.597 0.000 1.009 110 K CA 0.685 56.700 56.287 -0.452 0.000 0.970 110 K CB 0.653 32.645 32.500 -0.848 0.000 0.934 110 K HN 1.685 nan 8.250 nan 0.000 0.479 111 G N 1.597 109.980 108.800 -0.694 0.000 2.179 111 G HA2 -0.206 3.754 3.960 0.001 0.000 0.260 111 G HA3 -0.206 3.754 3.960 0.001 0.000 0.260 111 G C 0.014 174.659 174.900 -0.425 0.000 0.977 111 G CA -0.258 44.349 45.100 -0.821 0.000 0.641 111 G HN 0.443 nan 8.290 nan 0.000 0.533 112 I N 1.163 121.546 120.570 -0.311 0.000 2.465 112 I HA 0.581 4.751 4.170 0.001 0.000 0.291 112 I C 1.263 177.310 176.117 -0.116 0.000 1.014 112 I CA -0.036 61.096 61.300 -0.280 0.000 1.093 112 I CB 1.042 38.833 38.000 -0.348 0.000 1.267 112 I HN 0.110 nan 8.210 nan 0.000 0.431 113 G N 3.869 112.652 108.800 -0.028 0.000 2.928 113 G HA2 0.022 3.982 3.960 0.001 0.000 0.163 113 G HA3 0.022 3.982 3.960 0.001 0.000 0.163 113 G C -0.367 174.601 174.900 0.114 0.000 1.573 113 G CA -0.128 44.996 45.100 0.040 0.000 1.084 113 G HN 0.591 nan 8.290 nan 0.000 0.569 114 D N 0.672 121.164 120.400 0.153 0.000 2.570 114 D HA 0.378 5.018 4.640 0.001 0.000 0.243 114 D C 0.091 176.564 176.300 0.289 0.000 1.171 114 D CA 0.934 55.046 54.000 0.187 0.000 0.879 114 D CB 0.110 41.020 40.800 0.183 0.000 1.143 114 D HN 0.552 nan 8.370 nan 0.000 0.511 115 A N 3.603 126.610 122.820 0.311 0.000 2.515 115 A HA 0.619 4.939 4.320 0.001 0.000 0.298 115 A C -1.664 176.214 177.584 0.491 0.000 1.059 115 A CA -0.852 51.454 52.037 0.449 0.000 0.698 115 A CB 1.467 20.785 19.000 0.530 0.000 1.289 115 A HN 0.542 nan 8.150 nan 0.000 0.404 116 L N 1.474 122.968 121.223 0.451 0.000 2.333 116 L HA 0.727 5.067 4.340 0.001 0.000 0.280 116 L C -0.279 176.747 176.870 0.259 0.000 1.004 116 L CA -0.117 54.956 54.840 0.388 0.000 0.820 116 L CB 1.395 43.663 42.059 0.347 0.000 1.247 116 L HN 0.764 nan 8.230 nan 0.000 0.416 117 R N 4.015 124.574 120.500 0.098 0.000 2.637 117 R HA 0.830 5.170 4.340 0.001 0.000 0.291 117 R C -1.246 175.044 176.300 -0.017 0.000 0.963 117 R CA -0.873 55.156 56.100 -0.119 0.000 0.901 117 R CB 2.260 32.215 30.300 -0.574 0.000 1.160 117 R HN 0.570 nan 8.270 nan 0.000 0.457 118 V N -1.344 118.539 119.914 -0.050 0.000 2.962 118 V HA 0.493 4.614 4.120 0.001 0.000 0.313 118 V C -0.550 175.491 176.094 -0.088 0.000 1.099 118 V CA -1.071 61.174 62.300 -0.092 0.000 0.971 118 V CB 2.227 33.843 31.823 -0.345 0.000 1.028 118 V HN 0.716 nan 8.190 nan 0.000 0.430 119 E N 3.208 123.369 120.200 -0.063 0.000 2.044 119 E HA 0.281 4.631 4.350 0.001 0.000 0.282 119 E C -0.778 175.781 176.600 -0.068 0.000 1.031 119 E CA -0.463 55.895 56.400 -0.069 0.000 0.824 119 E CB 0.869 30.535 29.700 -0.057 0.000 1.076 119 E HN 0.927 nan 8.360 nan 0.000 0.395 120 D N 3.297 123.635 120.400 -0.103 0.000 2.398 120 D HA 0.057 4.697 4.640 0.001 0.000 0.247 120 D C -1.774 174.452 176.300 -0.123 0.000 1.227 120 D CA -2.065 51.892 54.000 -0.072 0.000 0.980 120 D CB 0.608 41.308 40.800 -0.166 0.000 1.106 120 D HN 0.031 nan 8.370 nan 0.000 0.493 121 P HA 0.002 nan 4.420 nan 0.000 0.225 121 P C 0.968 178.136 177.300 -0.221 0.000 1.148 121 P CA 0.977 63.904 63.100 -0.288 0.000 0.779 121 P CB 0.075 31.482 31.700 -0.488 0.000 0.780 122 L N -2.928 118.193 121.223 -0.170 0.000 2.592 122 L HA 0.316 4.656 4.340 0.001 0.000 0.227 122 L C 1.415 178.276 176.870 -0.015 0.000 1.127 122 L CA 0.576 55.428 54.840 0.020 0.000 0.884 122 L CB -0.702 41.496 42.059 0.233 0.000 1.065 122 L HN 0.100 nan 8.230 nan 0.000 0.457 123 G N -0.031 108.709 108.800 -0.101 0.000 2.141 123 G HA2 -0.276 3.684 3.960 0.001 0.000 0.231 123 G HA3 -0.276 3.684 3.960 0.001 0.000 0.231 123 G C -0.028 174.661 174.900 -0.352 0.000 0.984 123 G CA -0.493 44.469 45.100 -0.229 0.000 0.660 123 G HN 0.170 nan 8.290 nan 0.000 0.525 124 F N 1.778 121.625 119.950 -0.171 0.000 2.394 124 F HA 0.495 5.023 4.527 0.001 0.000 0.340 124 F C -1.558 174.158 175.800 -0.139 0.000 1.105 124 F CA -2.413 55.497 58.000 -0.150 0.000 1.124 124 F CB 1.639 40.549 39.000 -0.151 0.000 1.145 124 F HN -0.150 nan 8.300 nan 0.000 0.505 125 P HA 0.014 nan 4.420 nan 0.000 0.271 125 P C -1.230 176.152 177.300 0.137 0.000 1.380 125 P CA 0.179 63.292 63.100 0.021 0.000 0.992 125 P CB -0.143 31.518 31.700 -0.066 0.000 1.230 126 Y N 1.559 121.792 120.300 -0.111 0.000 2.334 126 Y HA 0.380 4.930 4.550 0.001 0.000 0.328 126 Y C 1.026 176.759 175.900 -0.278 0.000 1.130 126 Y CA -1.427 56.564 58.100 -0.181 0.000 1.163 126 Y CB 1.360 39.779 38.460 -0.069 0.000 1.207 126 Y HN 0.375 nan 8.280 nan 0.000 0.471 127 E N 2.892 122.911 120.200 -0.302 0.000 2.199 127 E HA 0.545 4.896 4.350 0.001 0.000 0.269 127 E C -1.925 174.464 176.600 -0.351 0.000 0.899 127 E CA -0.510 55.759 56.400 -0.218 0.000 0.772 127 E CB 0.971 30.564 29.700 -0.180 0.000 1.155 127 E HN 0.402 nan 8.360 nan 0.000 0.408 128 F N 4.566 124.644 119.950 0.214 0.000 2.507 128 F HA 0.540 5.067 4.527 0.000 0.000 0.325 128 F C -0.496 175.494 175.800 0.317 0.000 1.116 128 F CA -0.749 57.380 58.000 0.216 0.000 0.930 128 F CB 1.231 40.336 39.000 0.174 0.000 1.146 128 F HN 0.407 nan 8.300 nan 0.000 0.447 129 F N 1.178 121.318 119.950 0.316 0.000 2.668 129 F HA 0.572 5.099 4.527 0.001 0.000 0.309 129 F C -0.971 175.008 175.800 0.299 0.000 1.117 129 F CA -1.199 56.972 58.000 0.286 0.000 0.951 129 F CB 1.173 40.316 39.000 0.239 0.000 1.323 129 F HN 0.387 nan 8.300 nan 0.000 0.451 130 F N 0.760 120.865 119.950 0.257 0.000 2.532 130 F HA 0.455 4.982 4.527 0.000 0.000 0.278 130 F C 0.572 176.604 175.800 0.387 0.000 0.975 130 F CA 0.390 58.487 58.000 0.161 0.000 1.292 130 F CB 0.164 39.234 39.000 0.117 0.000 1.112 130 F HN 0.511 nan 8.300 nan 0.000 0.703 131 E N 1.688 122.096 120.200 0.346 0.000 2.324 131 E HA 0.279 4.630 4.350 0.001 0.000 0.271 131 E C -0.587 176.083 176.600 0.116 0.000 1.028 131 E CA 0.246 56.738 56.400 0.154 0.000 0.890 131 E CB 0.890 30.728 29.700 0.230 0.000 1.004 131 E HN 0.117 nan 8.360 nan 0.000 0.431 132 T N 1.727 116.294 114.554 0.022 0.000 2.932 132 T HA 0.166 4.516 4.350 0.001 0.000 0.318 132 T C -0.836 173.901 174.700 0.062 0.000 1.265 132 T CA -0.743 61.347 62.100 -0.017 0.000 1.036 132 T CB 1.430 70.285 68.868 -0.022 0.000 1.209 132 T HN 0.280 nan 8.240 nan 0.000 0.484 133 T N 4.542 119.099 114.554 0.004 0.000 2.799 133 T HA 0.227 4.577 4.350 0.001 0.000 0.296 133 T C 0.253 175.095 174.700 0.237 0.000 0.947 133 T CA 0.076 62.224 62.100 0.081 0.000 1.141 133 T CB -0.324 68.546 68.868 0.002 0.000 0.891 133 T HN 0.506 nan 8.240 nan 0.000 0.533 134 H N 1.173 120.288 119.070 0.075 0.000 2.707 134 H HA 0.427 4.983 4.556 0.000 0.000 0.359 134 H C 0.563 175.949 175.328 0.096 0.000 1.113 134 H CA -0.764 55.362 56.048 0.129 0.000 1.422 134 H CB 0.889 30.749 29.762 0.164 0.000 1.443 134 H HN 0.447 nan 8.280 nan 0.000 0.591 135 V N -0.317 119.704 119.914 0.178 0.000 3.158 135 V HA 0.273 4.393 4.120 0.001 0.000 0.311 135 V C -0.025 176.111 176.094 0.072 0.000 1.181 135 V CA -1.284 61.067 62.300 0.086 0.000 1.054 135 V CB 1.888 33.709 31.823 -0.003 0.000 1.085 135 V HN 0.809 nan 8.190 nan 0.000 0.446 136 E N 1.311 121.529 120.200 0.031 0.000 2.480 136 E HA 0.065 4.415 4.350 0.001 0.000 0.258 136 E C 0.024 176.616 176.600 -0.013 0.000 0.984 136 E CA -0.224 56.182 56.400 0.010 0.000 0.930 136 E CB 0.505 30.197 29.700 -0.012 0.000 0.936 136 E HN 0.636 nan 8.360 nan 0.000 0.466 137 R N 5.154 125.658 120.500 0.008 0.000 2.248 137 R HA 0.096 4.436 4.340 0.001 0.000 0.328 137 R C 0.439 176.698 176.300 -0.068 0.000 1.067 137 R CA -0.206 55.892 56.100 -0.003 0.000 0.924 137 R CB 0.330 30.642 30.300 0.020 0.000 1.013 137 R HN 0.660 nan 8.270 nan 0.000 0.454 138 L N 5.304 126.371 121.223 -0.259 0.000 2.653 138 L HA 0.038 4.378 4.340 0.001 0.000 0.232 138 L C 1.743 177.968 176.870 -1.075 0.000 1.169 138 L CA -0.275 54.227 54.840 -0.562 0.000 0.951 138 L CB -0.507 41.162 42.059 -0.650 0.000 1.181 138 L HN 0.722 nan 8.230 nan 0.000 0.460 139 H N -0.071 118.539 119.070 -0.768 0.000 2.518 139 H HA -0.080 4.476 4.556 0.000 0.000 0.289 139 H C 1.294 176.267 175.328 -0.590 0.000 1.051 139 H CA 1.044 56.684 56.048 -0.679 0.000 1.280 139 H CB -0.004 29.630 29.762 -0.213 0.000 1.380 139 H HN 0.442 nan 8.280 nan 0.000 0.566 140 M N 0.595 119.578 119.600 -1.029 0.000 2.496 140 M HA 0.225 4.705 4.480 0.001 0.000 0.330 140 M C 0.058 176.042 176.300 -0.527 0.000 1.133 140 M CA -0.222 54.596 55.300 -0.803 0.000 0.964 140 M CB 0.989 33.249 32.600 -0.566 0.000 1.401 140 M HN -0.121 nan 8.290 nan 0.000 0.520 141 R N 0.616 120.823 120.500 -0.488 0.000 4.164 141 R HA 0.112 4.452 4.340 0.001 0.000 0.195 141 R C -0.012 176.399 176.300 0.184 0.000 1.712 141 R CA 0.079 56.108 56.100 -0.118 0.000 1.457 141 R CB -0.942 29.278 30.300 -0.133 0.000 1.387 141 R HN 0.380 nan 8.270 nan 0.000 0.785 142 Y N 0.525 120.967 120.300 0.237 0.000 2.497 142 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 142 Y C 1.971 177.985 175.900 0.190 0.000 1.137 142 Y CA 1.075 59.303 58.100 0.214 0.000 1.285 142 Y CB 0.016 38.499 38.460 0.037 0.000 0.991 142 Y HN 0.396 nan 8.280 nan 0.000 0.556 143 D N 0.039 120.603 120.400 0.273 0.000 2.263 143 D HA -0.163 4.478 4.640 0.001 0.000 0.208 143 D C 1.365 177.787 176.300 0.202 0.000 0.971 143 D CA 1.160 55.276 54.000 0.192 0.000 0.867 143 D CB -0.379 40.499 40.800 0.130 0.000 0.929 143 D HN 0.397 nan 8.370 nan 0.000 0.492 144 L N -1.319 120.066 121.223 0.271 0.000 2.664 144 L HA 0.170 4.510 4.340 0.001 0.000 0.233 144 L C 0.330 177.370 176.870 0.283 0.000 1.113 144 L CA -0.610 54.402 54.840 0.286 0.000 0.896 144 L CB -0.083 42.184 42.059 0.348 0.000 1.163 144 L HN -0.097 nan 8.230 nan 0.000 0.497 145 Y N 1.876 122.235 120.300 0.097 0.000 2.544 145 Y HA 0.084 4.635 4.550 0.001 0.000 0.330 145 Y C 0.906 176.760 175.900 -0.077 0.000 1.136 145 Y CA -0.099 57.903 58.100 -0.164 0.000 1.417 145 Y CB 0.785 39.178 38.460 -0.111 0.000 1.229 145 Y HN -0.076 nan 8.280 nan 0.000 0.532 146 S N 4.134 119.553 115.700 -0.469 0.000 2.617 146 S HA 0.468 4.939 4.470 0.001 0.000 0.269 146 S C 1.118 175.470 174.600 -0.413 0.000 1.292 146 S CA -0.231 57.764 58.200 -0.343 0.000 1.010 146 S CB 1.049 64.057 63.200 -0.320 0.000 0.944 146 S HN 0.956 nan 8.310 nan 0.000 0.536 147 A N 2.724 125.443 122.820 -0.168 0.000 2.121 147 A HA 0.203 4.524 4.320 0.001 0.000 0.218 147 A C 1.500 179.020 177.584 -0.107 0.000 1.154 147 A CA 1.181 53.178 52.037 -0.066 0.000 0.679 147 A CB -0.776 18.230 19.000 0.009 0.000 0.795 147 A HN 1.066 nan 8.150 nan 0.000 0.458 148 G N -0.607 108.074 108.800 -0.199 0.000 3.899 148 G HA2 0.373 4.334 3.960 0.001 0.000 0.293 148 G HA3 0.373 4.334 3.960 0.001 0.000 0.293 148 G C -0.084 174.651 174.900 -0.274 0.000 1.054 148 G CA -0.129 44.857 45.100 -0.190 0.000 0.846 148 G HN 0.346 nan 8.290 nan 0.000 0.525 149 E N 1.134 121.060 120.200 -0.456 0.000 2.480 149 E HA 0.115 4.465 4.350 0.001 0.000 0.258 149 E C 0.234 176.651 176.600 -0.305 0.000 0.984 149 E CA 0.086 56.166 56.400 -0.533 0.000 0.930 149 E CB 0.229 29.244 29.700 -1.141 0.000 0.936 149 E HN 0.182 nan 8.360 nan 0.000 0.466 150 L N 5.856 126.961 121.223 -0.197 0.000 2.278 150 L HA 0.152 4.493 4.340 0.001 0.000 0.287 150 L C 1.190 178.081 176.870 0.034 0.000 1.072 150 L CA -0.566 54.230 54.840 -0.072 0.000 0.819 150 L CB 0.877 42.852 42.059 -0.140 0.000 1.176 150 L HN 0.616 nan 8.230 nan 0.000 0.435 151 V N 0.644 120.584 119.914 0.043 0.000 3.263 151 V HA 0.301 4.421 4.120 0.001 0.000 0.248 151 V C 0.874 177.065 176.094 0.162 0.000 1.145 151 V CA 0.205 62.561 62.300 0.094 0.000 1.107 151 V CB -0.039 31.675 31.823 -0.181 0.000 0.797 151 V HN 0.811 nan 8.190 nan 0.000 0.467 152 R N -0.400 120.202 120.500 0.171 0.000 2.739 152 R HA 0.604 4.944 4.340 0.001 0.000 0.271 152 R C -1.784 174.612 176.300 0.161 0.000 1.010 152 R CA -0.878 55.311 56.100 0.149 0.000 0.897 152 R CB 2.381 32.731 30.300 0.084 0.000 1.236 152 R HN 0.259 nan 8.270 nan 0.000 0.466 153 L N 1.071 122.295 121.223 0.003 0.000 2.331 153 L HA 0.194 4.534 4.340 0.001 0.000 0.278 153 L C 0.180 176.845 176.870 -0.342 0.000 1.106 153 L CA 0.770 55.392 54.840 -0.364 0.000 0.824 153 L CB 1.106 42.900 42.059 -0.442 0.000 1.142 153 L HN 0.745 nan 8.230 nan 0.000 0.443 154 D N 1.491 121.609 120.400 -0.470 0.000 2.615 154 D HA 0.110 4.750 4.640 0.001 0.000 0.259 154 D C -0.354 175.658 176.300 -0.480 0.000 0.999 154 D CA 0.799 54.573 54.000 -0.377 0.000 0.938 154 D CB 0.340 40.959 40.800 -0.303 0.000 1.121 154 D HN 0.743 nan 8.370 nan 0.000 0.487 155 H N -2.835 115.803 119.070 -0.720 0.000 2.967 155 H HA 0.285 4.841 4.556 0.000 0.000 0.318 155 H C -1.451 173.440 175.328 -0.728 0.000 1.375 155 H CA -0.866 54.698 56.048 -0.807 0.000 1.132 155 H CB -0.038 29.162 29.762 -0.937 0.000 1.848 155 H HN -0.106 nan 8.280 nan 0.000 0.524 156 F N 0.423 120.267 119.950 -0.176 0.000 2.497 156 F HA 0.445 4.973 4.527 0.001 0.000 0.331 156 F C 0.605 176.316 175.800 -0.147 0.000 1.060 156 F CA -0.866 57.005 58.000 -0.215 0.000 0.989 156 F CB 1.222 40.064 39.000 -0.263 0.000 1.245 156 F HN 0.502 nan 8.300 nan 0.000 0.486 157 N N 1.080 119.708 118.700 -0.120 0.000 2.371 157 N HA 0.253 4.994 4.740 0.001 0.000 0.291 157 N C -1.863 173.513 175.510 -0.223 0.000 1.053 157 N CA -0.480 52.398 53.050 -0.287 0.000 0.870 157 N CB 1.824 39.915 38.487 -0.659 0.000 1.503 157 N HN 0.700 nan 8.380 nan 0.000 0.485 158 Q N 1.421 121.081 119.800 -0.233 0.000 2.337 158 Q HA 0.492 4.832 4.340 0.001 0.000 0.266 158 Q C -0.547 175.407 176.000 -0.076 0.000 1.023 158 Q CA -0.990 54.684 55.803 -0.215 0.000 0.829 158 Q CB 2.735 31.060 28.738 -0.689 0.000 1.306 158 Q HN 0.255 nan 8.270 nan 0.000 0.449 159 V N 1.844 121.830 119.914 0.120 0.000 2.432 159 V HA 0.522 4.642 4.120 0.001 0.000 0.275 159 V C 0.023 176.243 176.094 0.211 0.000 1.043 159 V CA -0.115 62.257 62.300 0.119 0.000 0.925 159 V CB 1.346 33.232 31.823 0.106 0.000 0.985 159 V HN 0.820 nan 8.190 nan 0.000 0.466 160 T N 6.160 120.784 114.554 0.117 0.000 3.041 160 T HA 0.430 4.780 4.350 0.001 0.000 0.321 160 T C -2.210 172.521 174.700 0.052 0.000 1.184 160 T CA -1.035 61.141 62.100 0.126 0.000 1.050 160 T CB 2.389 71.347 68.868 0.150 0.000 1.159 160 T HN 0.458 nan 8.240 nan 0.000 0.469 161 P HA 0.111 nan 4.420 nan 0.000 0.225 161 P C -0.002 177.295 177.300 -0.006 0.000 1.156 161 P CA 0.804 63.910 63.100 0.010 0.000 0.787 161 P CB 0.315 32.015 31.700 0.000 0.000 0.802 162 D N -0.215 120.183 120.400 -0.002 0.000 2.408 162 D HA 0.134 4.774 4.640 0.001 0.000 0.261 162 D C 1.100 177.396 176.300 -0.007 0.000 1.190 162 D CA -0.596 53.397 54.000 -0.013 0.000 0.910 162 D CB 1.185 41.980 40.800 -0.009 0.000 1.097 162 D HN -0.306 nan 8.370 nan 0.000 0.522 163 V N 4.607 124.507 119.914 -0.023 0.000 2.307 163 V HA -0.075 4.045 4.120 0.001 0.000 0.245 163 V C -0.819 175.273 176.094 -0.002 0.000 1.045 163 V CA 1.295 63.583 62.300 -0.019 0.000 1.024 163 V CB -1.108 30.696 31.823 -0.032 0.000 0.651 163 V HN 0.454 nan 8.190 nan 0.000 0.449 164 P HA -0.188 nan 4.420 nan 0.000 0.216 164 P C 1.756 179.072 177.300 0.027 0.000 1.150 164 P CA 1.494 64.602 63.100 0.013 0.000 0.843 164 P CB -0.103 31.599 31.700 0.004 0.000 0.787 165 R N -0.267 120.247 120.500 0.023 0.000 2.073 165 R HA -0.094 4.246 4.340 0.001 0.000 0.234 165 R C 2.351 178.699 176.300 0.079 0.000 1.134 165 R CA 2.077 58.199 56.100 0.037 0.000 0.952 165 R CB -1.264 29.046 30.300 0.017 0.000 0.850 165 R HN 0.166 nan 8.270 nan 0.000 0.433 166 G N 0.659 109.507 108.800 0.080 0.000 2.422 166 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 166 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 166 G C 1.501 176.474 174.900 0.121 0.000 1.140 166 G CA 0.525 45.714 45.100 0.148 0.000 0.775 166 G HN 0.332 nan 8.290 nan 0.000 0.545 167 R N 0.510 121.040 120.500 0.050 0.000 2.081 167 R HA -0.046 4.294 4.340 0.001 0.000 0.235 167 R C 2.386 178.709 176.300 0.038 0.000 1.131 167 R CA 1.500 57.613 56.100 0.021 0.000 0.960 167 R CB -0.293 30.021 30.300 0.023 0.000 0.856 167 R HN 0.200 nan 8.270 nan 0.000 0.436 168 K N 0.301 120.743 120.400 0.069 0.000 2.026 168 K HA -0.218 4.102 4.320 0.001 0.000 0.208 168 K C 2.090 178.751 176.600 0.102 0.000 1.048 168 K CA 1.705 58.036 56.287 0.073 0.000 0.929 168 K CB -0.630 31.913 32.500 0.072 0.000 0.713 168 K HN 0.288 nan 8.250 nan 0.000 0.439 169 Y N 1.610 121.928 120.300 0.029 0.000 2.128 169 Y HA -0.189 4.361 4.550 0.001 0.000 0.284 169 Y C 1.980 177.933 175.900 0.088 0.000 1.154 169 Y CA 1.576 59.706 58.100 0.050 0.000 1.149 169 Y CB -0.619 37.862 38.460 0.036 0.000 0.976 169 Y HN 0.010 nan 8.280 nan 0.000 0.505 170 L N 0.192 121.180 121.223 -0.392 0.000 2.141 170 L HA -0.168 4.172 4.340 0.001 0.000 0.209 170 L C 2.410 179.250 176.870 -0.050 0.000 1.094 170 L CA 1.651 56.264 54.840 -0.379 0.000 0.763 170 L CB -0.488 41.352 42.059 -0.365 0.000 0.908 170 L HN 0.316 nan 8.230 nan 0.000 0.437 171 E N -0.123 120.066 120.200 -0.018 0.000 2.072 171 E HA -0.198 4.152 4.350 0.001 0.000 0.190 171 E C 1.691 178.293 176.600 0.003 0.000 0.982 171 E CA 1.053 57.463 56.400 0.017 0.000 0.803 171 E CB -0.014 29.700 29.700 0.023 0.000 0.755 171 E HN 0.429 nan 8.360 nan 0.000 0.453 172 D N 0.931 121.344 120.400 0.021 0.000 2.158 172 D HA -0.176 4.465 4.640 0.001 0.000 0.197 172 D C 1.805 178.119 176.300 0.023 0.000 0.995 172 D CA 0.817 54.853 54.000 0.060 0.000 0.846 172 D CB -0.127 40.756 40.800 0.139 0.000 0.941 172 D HN 0.157 nan 8.370 nan 0.000 0.456 173 L N -0.735 120.450 121.223 -0.063 0.000 2.552 173 L HA 0.041 4.381 4.340 0.001 0.000 0.227 173 L C 1.349 178.070 176.870 -0.248 0.000 1.146 173 L CA 0.788 55.491 54.840 -0.228 0.000 0.858 173 L CB 0.026 41.988 42.059 -0.161 0.000 0.969 173 L HN 0.250 nan 8.230 nan 0.000 0.451 174 G N -1.205 107.498 108.800 -0.162 0.000 2.184 174 G HA2 -0.266 3.694 3.960 0.001 0.000 0.206 174 G HA3 -0.266 3.694 3.960 0.001 0.000 0.206 174 G C 0.135 174.857 174.900 -0.296 0.000 0.995 174 G CA -0.502 44.458 45.100 -0.233 0.000 0.651 174 G HN 0.148 nan 8.290 nan 0.000 0.511 175 F N 1.965 121.787 119.950 -0.212 0.000 2.471 175 F HA 0.544 5.071 4.527 0.001 0.000 0.353 175 F C 1.444 177.127 175.800 -0.195 0.000 1.113 175 F CA 0.014 57.882 58.000 -0.219 0.000 1.262 175 F CB 0.653 39.545 39.000 -0.179 0.000 1.146 175 F HN -0.094 nan 8.300 nan 0.000 0.578 176 R N 2.271 122.715 120.500 -0.094 0.000 2.387 176 R HA 0.459 4.799 4.340 0.001 0.000 0.314 176 R C -1.199 175.151 176.300 0.084 0.000 0.958 176 R CA -0.962 55.105 56.100 -0.055 0.000 0.846 176 R CB 1.756 31.965 30.300 -0.150 0.000 1.147 176 R HN 0.351 nan 8.270 nan 0.000 0.447 177 V N 3.081 123.060 119.914 0.108 0.000 2.572 177 V HA -0.013 4.107 4.120 0.001 0.000 0.291 177 V C 1.544 177.749 176.094 0.185 0.000 1.039 177 V CA 0.533 62.925 62.300 0.154 0.000 1.055 177 V CB 1.230 33.128 31.823 0.125 0.000 0.969 177 V HN 0.973 nan 8.190 nan 0.000 0.482 178 T N 1.245 115.934 114.554 0.225 0.000 3.042 178 T HA 0.299 4.649 4.350 0.001 0.000 0.245 178 T C 0.364 175.170 174.700 0.177 0.000 1.029 178 T CA -0.043 62.179 62.100 0.203 0.000 1.120 178 T CB 0.430 69.408 68.868 0.182 0.000 0.917 178 T HN 0.639 nan 8.240 nan 0.000 0.467 179 E N 1.298 121.614 120.200 0.192 0.000 2.390 179 E HA 0.519 4.870 4.350 0.001 0.000 0.277 179 E C -1.814 174.983 176.600 0.328 0.000 0.939 179 E CA -0.827 55.669 56.400 0.161 0.000 0.769 179 E CB 2.307 31.951 29.700 -0.092 0.000 1.251 179 E HN 0.486 nan 8.360 nan 0.000 0.450 180 D N 0.278 120.877 120.400 0.331 0.000 2.626 180 D HA 0.517 5.158 4.640 0.001 0.000 0.278 180 D C -0.865 175.690 176.300 0.425 0.000 1.211 180 D CA -0.622 53.646 54.000 0.446 0.000 0.903 180 D CB 0.882 41.868 40.800 0.310 0.000 1.408 180 D HN 0.345 nan 8.370 nan 0.000 0.454 181 I N 0.146 120.976 120.570 0.433 0.000 2.478 181 I HA 0.326 4.496 4.170 0.001 0.000 0.287 181 I C -0.448 175.903 176.117 0.390 0.000 1.042 181 I CA -0.475 61.059 61.300 0.389 0.000 1.067 181 I CB 1.744 39.958 38.000 0.356 0.000 1.233 181 I HN 0.212 nan 8.210 nan 0.000 0.431 182 Q N 3.779 123.794 119.800 0.358 0.000 2.587 182 Q HA 0.459 4.799 4.340 0.001 0.000 0.293 182 Q C -1.593 174.637 176.000 0.383 0.000 1.083 182 Q CA -1.047 54.971 55.803 0.359 0.000 0.792 182 Q CB 2.781 31.653 28.738 0.223 0.000 1.484 182 Q HN 0.654 nan 8.270 nan 0.000 0.446 183 D N -1.191 119.449 120.400 0.399 0.000 2.592 183 D HA 0.105 4.745 4.640 0.001 0.000 0.259 183 D C 0.057 176.511 176.300 0.258 0.000 1.144 183 D CA -0.535 53.679 54.000 0.357 0.000 1.080 183 D CB 0.331 41.396 40.800 0.441 0.000 1.225 183 D HN 0.536 nan 8.370 nan 0.000 0.619 184 D N -1.561 118.986 120.400 0.244 0.000 2.363 184 D HA -0.083 4.557 4.640 0.001 0.000 0.226 184 D C 0.290 176.668 176.300 0.130 0.000 1.020 184 D CA 0.405 54.503 54.000 0.164 0.000 0.892 184 D CB -0.285 40.597 40.800 0.136 0.000 0.900 184 D HN 0.587 nan 8.370 nan 0.000 0.531 185 E N -0.509 119.779 120.200 0.147 0.000 2.499 185 E HA 0.346 4.696 4.350 0.001 0.000 0.199 185 E C 0.894 177.540 176.600 0.076 0.000 1.016 185 E CA 0.083 56.545 56.400 0.105 0.000 0.933 185 E CB 0.445 30.213 29.700 0.113 0.000 1.050 185 E HN 0.336 nan 8.360 nan 0.000 0.462 186 G N 1.282 110.129 108.800 0.078 0.000 2.141 186 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 186 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 186 G C 0.368 175.274 174.900 0.009 0.000 0.982 186 G CA 0.348 45.476 45.100 0.046 0.000 0.662 186 G HN 0.249 nan 8.290 nan 0.000 0.527 187 T N 1.692 116.242 114.554 -0.006 0.000 2.799 187 T HA 0.567 4.917 4.350 0.001 0.000 0.286 187 T C 0.317 174.894 174.700 -0.206 0.000 0.973 187 T CA 0.308 62.303 62.100 -0.174 0.000 1.035 187 T CB 1.608 70.264 68.868 -0.355 0.000 0.932 187 T HN 0.185 nan 8.240 nan 0.000 0.469 188 T N 3.326 117.747 114.554 -0.221 0.000 2.799 188 T HA 0.312 4.662 4.350 0.001 0.000 0.286 188 T C 0.094 174.638 174.700 -0.260 0.000 0.973 188 T CA -0.371 61.660 62.100 -0.115 0.000 1.035 188 T CB 0.649 69.509 68.868 -0.013 0.000 0.932 188 T HN 0.573 nan 8.240 nan 0.000 0.469 189 Y N 1.247 121.585 120.300 0.064 0.000 2.498 189 Y HA 0.589 5.139 4.550 0.000 0.000 0.259 189 Y C 1.127 177.049 175.900 0.036 0.000 1.086 189 Y CA -0.212 57.916 58.100 0.046 0.000 1.287 189 Y CB 0.698 39.187 38.460 0.047 0.000 1.146 189 Y HN 0.776 nan 8.280 nan 0.000 0.523 190 A N -0.220 122.715 122.820 0.192 0.000 2.590 190 A HA 0.823 5.144 4.320 0.001 0.000 0.294 190 A C -1.697 175.919 177.584 0.054 0.000 1.046 190 A CA -0.193 51.847 52.037 0.005 0.000 0.684 190 A CB 0.347 19.289 19.000 -0.096 0.000 1.279 190 A HN 0.164 nan 8.150 nan 0.000 0.415 191 A N 0.756 123.465 122.820 -0.185 0.000 2.515 191 A HA 0.792 5.113 4.320 0.001 0.000 0.298 191 A C -1.570 175.909 177.584 -0.174 0.000 1.059 191 A CA -0.349 51.718 52.037 0.049 0.000 0.698 191 A CB 1.097 20.125 19.000 0.047 0.000 1.289 191 A HN 1.001 nan 8.150 nan 0.000 0.404 192 W N 2.815 124.075 121.300 -0.068 0.000 2.656 192 W HA 0.597 5.257 4.660 0.000 0.000 0.327 192 W C -0.586 175.923 176.519 -0.017 0.000 1.041 192 W CA -0.545 56.721 57.345 -0.133 0.000 1.229 192 W CB 2.102 31.390 29.460 -0.286 0.000 1.397 192 W HN 0.782 nan 8.180 nan 0.000 0.479 193 M N 2.421 122.144 119.600 0.205 0.000 2.433 193 M HA 0.431 4.911 4.480 0.001 0.000 0.290 193 M C -1.485 175.041 176.300 0.377 0.000 1.173 193 M CA -0.717 54.723 55.300 0.233 0.000 0.905 193 M CB 1.891 34.558 32.600 0.112 0.000 1.692 193 M HN 0.568 nan 8.290 nan 0.000 0.462 194 H N 0.766 120.005 119.070 0.283 0.000 2.731 194 H HA 0.754 5.310 4.556 0.000 0.000 0.368 194 H C -0.417 174.981 175.328 0.116 0.000 1.168 194 H CA -0.739 55.454 56.048 0.242 0.000 1.181 194 H CB 1.928 31.755 29.762 0.108 0.000 1.743 194 H HN 0.674 nan 8.280 nan 0.000 0.547 195 R N 0.717 121.216 120.500 -0.001 0.000 2.276 195 R HA 0.035 4.375 4.340 0.001 0.000 0.195 195 R C 1.247 177.625 176.300 0.131 0.000 0.908 195 R CA 0.917 56.898 56.100 -0.198 0.000 1.083 195 R CB -0.033 30.027 30.300 -0.399 0.000 1.182 195 R HN 0.819 nan 8.270 nan 0.000 0.608 196 K N 0.023 120.556 120.400 0.221 0.000 2.444 196 K HA 0.119 4.440 4.320 0.001 0.000 0.193 196 K C 0.615 177.288 176.600 0.123 0.000 1.024 196 K CA 0.941 57.316 56.287 0.146 0.000 1.077 196 K CB 0.382 32.928 32.500 0.076 0.000 0.833 196 K HN 0.149 nan 8.250 nan 0.000 0.517 197 G N 1.356 110.196 108.800 0.066 0.000 2.141 197 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 197 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 197 G C 0.184 174.901 174.900 -0.306 0.000 0.982 197 G CA 0.488 45.404 45.100 -0.307 0.000 0.662 197 G HN 0.652 nan 8.290 nan 0.000 0.527 198 T N -3.572 110.848 114.554 -0.224 0.000 2.893 198 T HA 0.659 5.009 4.350 0.001 0.000 0.279 198 T C 1.527 176.085 174.700 -0.236 0.000 0.991 198 T CA 0.248 62.251 62.100 -0.162 0.000 0.950 198 T CB 1.672 70.537 68.868 -0.005 0.000 1.223 198 T HN 0.527 nan 8.240 nan 0.000 0.585 199 V N 1.374 121.185 119.914 -0.170 0.000 2.392 199 V HA 0.023 4.144 4.120 0.001 0.000 0.249 199 V C 1.054 177.284 176.094 0.226 0.000 1.059 199 V CA 2.018 64.243 62.300 -0.125 0.000 1.051 199 V CB -1.523 30.177 31.823 -0.204 0.000 0.658 199 V HN 1.104 nan 8.190 nan 0.000 0.455 200 H N -3.245 115.832 119.070 0.011 0.000 3.037 200 H HA 0.394 4.950 4.556 0.000 0.000 0.336 200 H C -0.535 174.833 175.328 0.066 0.000 1.323 200 H CA -1.057 55.043 56.048 0.087 0.000 1.159 200 H CB 0.994 30.796 29.762 0.065 0.000 1.882 200 H HN -0.055 nan 8.280 nan 0.000 0.535 201 D N 0.055 120.568 120.400 0.188 0.000 2.514 201 D HA 0.049 4.689 4.640 0.001 0.000 0.249 201 D C 0.138 176.477 176.300 0.065 0.000 1.036 201 D CA 0.792 54.847 54.000 0.091 0.000 0.911 201 D CB 1.509 42.513 40.800 0.339 0.000 1.145 201 D HN 0.467 nan 8.370 nan 0.000 0.495 202 T N -0.471 114.157 114.554 0.123 0.000 2.865 202 T HA 0.683 5.034 4.350 0.001 0.000 0.294 202 T C -1.780 172.899 174.700 -0.036 0.000 1.119 202 T CA -0.535 61.583 62.100 0.031 0.000 1.007 202 T CB 2.105 70.991 68.868 0.029 0.000 1.225 202 T HN 0.026 nan 8.240 nan 0.000 0.515 203 A N 1.673 124.408 122.820 -0.142 0.000 2.587 203 A HA 0.821 5.142 4.320 0.001 0.000 0.293 203 A C -1.964 175.393 177.584 -0.378 0.000 1.087 203 A CA -0.663 51.159 52.037 -0.357 0.000 0.692 203 A CB 1.260 19.868 19.000 -0.653 0.000 1.291 203 A HN 0.753 nan 8.150 nan 0.000 0.407 204 L N 1.154 122.124 121.223 -0.421 0.000 2.356 204 L HA 0.587 4.927 4.340 0.001 0.000 0.277 204 L C -0.550 176.127 176.870 -0.322 0.000 0.996 204 L CA -0.453 54.208 54.840 -0.298 0.000 0.822 204 L CB 2.312 44.256 42.059 -0.192 0.000 1.256 204 L HN 0.723 nan 8.230 nan 0.000 0.413 205 T N 1.400 115.817 114.554 -0.229 0.000 2.770 205 T HA 0.337 4.688 4.350 0.001 0.000 0.283 205 T C 0.505 175.186 174.700 -0.032 0.000 0.988 205 T CA -0.577 61.432 62.100 -0.151 0.000 0.957 205 T CB 1.576 70.317 68.868 -0.212 0.000 0.930 205 T HN 0.742 nan 8.240 nan 0.000 0.443 206 G N 1.944 110.755 108.800 0.018 0.000 2.202 206 G HA2 0.459 4.419 3.960 0.001 0.000 0.251 206 G HA3 0.459 4.419 3.960 0.001 0.000 0.251 206 G C 0.381 175.322 174.900 0.069 0.000 1.219 206 G CA 0.215 45.340 45.100 0.042 0.000 0.943 206 G HN 1.046 nan 8.290 nan 0.000 0.465 207 G N 2.080 110.911 108.800 0.051 0.000 2.320 207 G HA2 0.326 4.286 3.960 0.001 0.000 0.296 207 G HA3 0.326 4.286 3.960 0.001 0.000 0.296 207 G C -0.861 174.061 174.900 0.036 0.000 1.306 207 G CA -1.143 43.990 45.100 0.055 0.000 0.836 207 G HN 0.624 nan 8.290 nan 0.000 0.517 208 N N 0.217 118.932 118.700 0.026 0.000 2.454 208 N HA 0.513 5.253 4.740 0.001 0.000 0.260 208 N C 0.448 175.959 175.510 0.002 0.000 1.218 208 N CA 1.079 54.133 53.050 0.006 0.000 0.904 208 N CB 1.408 39.893 38.487 -0.003 0.000 1.065 208 N HN 1.132 nan 8.380 nan 0.000 0.462 209 G N 0.946 109.736 108.800 -0.017 0.000 2.649 209 G HA2 0.473 4.434 3.960 0.001 0.000 0.290 209 G HA3 0.473 4.434 3.960 0.001 0.000 0.290 209 G C -3.204 171.624 174.900 -0.120 0.000 1.426 209 G CA -0.953 44.123 45.100 -0.040 0.000 0.794 209 G HN 0.273 nan 8.290 nan 0.000 0.483 210 P HA 0.378 nan 4.420 nan 0.000 0.276 210 P C -0.663 176.415 177.300 -0.370 0.000 1.253 210 P CA 0.007 62.761 63.100 -0.576 0.000 0.766 210 P CB 0.996 31.929 31.700 -1.277 0.000 0.845 211 R N 1.975 122.428 120.500 -0.079 0.000 2.771 211 R HA 0.547 4.888 4.340 0.001 0.000 0.274 211 R C -0.877 175.551 176.300 0.214 0.000 0.987 211 R CA -1.264 54.842 56.100 0.009 0.000 0.908 211 R CB 1.824 32.118 30.300 -0.011 0.000 1.213 211 R HN 0.327 nan 8.270 nan 0.000 0.468 212 L N 3.031 124.336 121.223 0.136 0.000 2.260 212 L HA 0.219 4.559 4.340 0.001 0.000 0.289 212 L C 1.117 178.002 176.870 0.025 0.000 1.057 212 L CA 0.183 55.094 54.840 0.120 0.000 0.811 212 L CB 0.551 42.640 42.059 0.050 0.000 1.184 212 L HN 0.648 nan 8.230 nan 0.000 0.429 213 H N 5.124 124.147 119.070 -0.079 0.000 2.284 213 H HA 0.034 4.590 4.556 0.001 0.000 0.304 213 H C -0.303 175.021 175.328 -0.006 0.000 1.069 213 H CA 1.820 57.784 56.048 -0.140 0.000 1.327 213 H CB 0.394 29.992 29.762 -0.273 0.000 1.387 213 H HN 0.808 nan 8.280 nan 0.000 0.498 214 H N -3.088 116.080 119.070 0.164 0.000 2.932 214 H HA 0.384 4.940 4.556 0.000 0.000 0.307 214 H C -1.530 173.898 175.328 0.167 0.000 1.391 214 H CA -0.778 55.382 56.048 0.188 0.000 1.130 214 H CB 0.858 30.828 29.762 0.347 0.000 1.836 214 H HN -0.047 nan 8.280 nan 0.000 0.522 215 V N 0.446 120.538 119.914 0.297 0.000 2.628 215 V HA 0.716 4.836 4.120 0.001 0.000 0.306 215 V C 0.110 176.244 176.094 0.066 0.000 1.045 215 V CA -0.387 61.995 62.300 0.137 0.000 0.905 215 V CB 1.198 33.105 31.823 0.139 0.000 0.997 215 V HN 1.025 nan 8.190 nan 0.000 0.436 216 A N 3.926 126.530 122.820 -0.360 0.000 2.355 216 A HA 0.932 5.252 4.320 0.001 0.000 0.317 216 A C -1.290 175.948 177.584 -0.576 0.000 1.094 216 A CA -0.356 51.432 52.037 -0.414 0.000 0.764 216 A CB 0.933 19.381 19.000 -0.919 0.000 1.230 216 A HN 0.604 nan 8.150 nan 0.000 0.448 217 F N 0.835 120.729 119.950 -0.093 0.000 2.522 217 F HA 0.545 5.072 4.527 0.000 0.000 0.324 217 F C 0.824 176.642 175.800 0.030 0.000 1.077 217 F CA -0.136 57.841 58.000 -0.038 0.000 0.944 217 F CB 2.537 41.542 39.000 0.008 0.000 1.175 217 F HN 0.506 nan 8.300 nan 0.000 0.468 218 S N 0.252 116.086 115.700 0.224 0.000 2.646 218 S HA 0.635 5.106 4.470 0.001 0.000 0.276 218 S C -0.054 174.625 174.600 0.131 0.000 1.222 218 S CA -0.778 57.549 58.200 0.213 0.000 1.014 218 S CB 1.429 64.743 63.200 0.191 0.000 0.991 218 S HN 0.700 nan 8.310 nan 0.000 0.533 219 T N -1.743 112.867 114.554 0.094 0.000 2.940 219 T HA 0.490 4.840 4.350 0.001 0.000 0.288 219 T C 0.482 175.190 174.700 0.014 0.000 1.045 219 T CA -0.656 61.439 62.100 -0.009 0.000 1.018 219 T CB 0.767 69.622 68.868 -0.021 0.000 1.151 219 T HN 0.598 nan 8.240 nan 0.000 0.529 220 H N -0.062 119.059 119.070 0.085 0.000 2.333 220 H HA 0.216 4.772 4.556 0.001 0.000 0.302 220 H C 0.745 176.078 175.328 0.009 0.000 1.075 220 H CA 1.030 57.133 56.048 0.093 0.000 1.348 220 H CB 0.346 30.199 29.762 0.152 0.000 1.393 220 H HN 0.585 nan 8.280 nan 0.000 0.509 221 E N -0.395 119.818 120.200 0.022 0.000 2.378 221 E HA 0.194 4.544 4.350 0.001 0.000 0.265 221 E C 0.188 176.629 176.600 -0.265 0.000 0.932 221 E CA -0.660 55.654 56.400 -0.144 0.000 0.795 221 E CB 2.013 31.591 29.700 -0.203 0.000 1.296 221 E HN 0.115 nan 8.360 nan 0.000 0.438 222 K N 0.304 120.529 120.400 -0.290 0.000 2.097 222 K HA -0.166 4.154 4.320 0.001 0.000 0.205 222 K C 1.904 178.313 176.600 -0.318 0.000 1.050 222 K CA 1.649 57.641 56.287 -0.492 0.000 0.938 222 K CB -0.299 31.632 32.500 -0.948 0.000 0.718 222 K HN 0.516 nan 8.250 nan 0.000 0.442 223 H N 0.014 118.999 119.070 -0.142 0.000 2.489 223 H HA 0.018 4.574 4.556 0.000 0.000 0.293 223 H C 1.169 176.491 175.328 -0.010 0.000 1.066 223 H CA 1.549 57.560 56.048 -0.062 0.000 1.305 223 H CB -0.458 29.281 29.762 -0.037 0.000 1.386 223 H HN 0.227 nan 8.280 nan 0.000 0.551 224 N N 0.483 118.959 118.700 -0.373 0.000 2.188 224 N HA -0.033 4.708 4.740 0.001 0.000 0.184 224 N C 1.493 176.973 175.510 -0.050 0.000 1.018 224 N CA 1.587 54.533 53.050 -0.173 0.000 0.858 224 N CB -0.021 38.338 38.487 -0.213 0.000 0.989 224 N HN 0.342 nan 8.380 nan 0.000 0.426 225 I N 0.653 121.224 120.570 0.001 0.000 2.252 225 I HA -0.205 3.965 4.170 0.001 0.000 0.245 225 I C 1.800 177.981 176.117 0.106 0.000 1.102 225 I CA 0.919 62.274 61.300 0.092 0.000 1.385 225 I CB -0.251 37.901 38.000 0.254 0.000 1.064 225 I HN 0.116 nan 8.210 nan 0.000 0.414 226 I N 0.620 121.273 120.570 0.137 0.000 2.151 226 I HA -0.364 3.806 4.170 0.001 0.000 0.243 226 I C 2.704 178.860 176.117 0.064 0.000 1.080 226 I CA 1.609 62.980 61.300 0.118 0.000 1.339 226 I CB -0.399 37.672 38.000 0.117 0.000 1.039 226 I HN 0.311 nan 8.210 nan 0.000 0.409 227 Q N 1.490 121.322 119.800 0.053 0.000 2.124 227 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 227 Q C 1.969 177.962 176.000 -0.011 0.000 0.977 227 Q CA 1.821 57.638 55.803 0.024 0.000 0.850 227 Q CB -0.397 28.357 28.738 0.027 0.000 0.901 227 Q HN 0.565 nan 8.270 nan 0.000 0.429 228 I N -0.420 120.136 120.570 -0.022 0.000 2.226 228 I HA -0.347 3.823 4.170 0.001 0.000 0.245 228 I C 2.205 178.304 176.117 -0.030 0.000 1.100 228 I CA 0.936 62.205 61.300 -0.051 0.000 1.374 228 I CB -0.446 37.517 38.000 -0.063 0.000 1.057 228 I HN 0.326 nan 8.210 nan 0.000 0.413 229 C N 0.579 119.878 119.300 -0.002 0.000 2.432 229 C HA -0.153 4.307 4.460 0.001 0.000 0.277 229 C C 2.487 177.479 174.990 0.004 0.000 1.249 229 C CA 0.607 59.629 59.018 0.007 0.000 1.725 229 C CB -1.001 26.751 27.740 0.021 0.000 2.028 229 C HN 0.518 nan 8.230 nan 0.000 0.477 230 D N 0.737 121.142 120.400 0.007 0.000 2.104 230 D HA -0.157 4.484 4.640 0.001 0.000 0.194 230 D C 2.123 178.419 176.300 -0.008 0.000 0.994 230 D CA 1.265 55.268 54.000 0.005 0.000 0.830 230 D CB -0.497 40.309 40.800 0.009 0.000 0.959 230 D HN 0.524 nan 8.370 nan 0.000 0.452 231 K N 0.086 120.474 120.400 -0.020 0.000 2.063 231 K HA -0.120 4.200 4.320 0.001 0.000 0.208 231 K C 2.234 178.815 176.600 -0.031 0.000 1.048 231 K CA 1.081 57.347 56.287 -0.035 0.000 0.928 231 K CB -0.064 32.400 32.500 -0.061 0.000 0.713 231 K HN 0.073 nan 8.250 nan 0.000 0.442 232 M N -0.293 119.290 119.600 -0.027 0.000 2.117 232 M HA -0.091 4.389 4.480 0.001 0.000 0.262 232 M C 2.266 178.566 176.300 0.000 0.000 1.065 232 M CA 1.695 56.988 55.300 -0.011 0.000 1.114 232 M CB -0.457 32.144 32.600 0.003 0.000 1.361 232 M HN 0.395 nan 8.290 nan 0.000 0.408 233 G N 0.224 109.024 108.800 0.001 0.000 2.446 233 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 233 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 233 G C 1.627 176.526 174.900 -0.000 0.000 1.168 233 G CA 1.086 46.188 45.100 0.003 0.000 0.771 233 G HN 0.546 nan 8.290 nan 0.000 0.551 234 A N 0.365 123.182 122.820 -0.005 0.000 1.972 234 A HA 0.124 4.444 4.320 0.001 0.000 0.219 234 A C 2.288 179.867 177.584 -0.008 0.000 1.169 234 A CA 1.132 53.164 52.037 -0.007 0.000 0.635 234 A CB -0.314 18.679 19.000 -0.011 0.000 0.810 234 A HN 0.371 nan 8.150 nan 0.000 0.446 235 L N -1.634 119.583 121.223 -0.009 0.000 2.599 235 L HA 0.072 4.412 4.340 0.001 0.000 0.230 235 L C 0.461 177.331 176.870 0.001 0.000 1.141 235 L CA -0.206 54.630 54.840 -0.006 0.000 0.877 235 L CB -0.106 41.946 42.059 -0.011 0.000 1.009 235 L HN 0.283 nan 8.230 nan 0.000 0.447 236 R N 1.020 121.521 120.500 0.002 0.000 3.422 236 R HA -0.173 4.167 4.340 0.001 0.000 0.267 236 R C 0.310 176.616 176.300 0.009 0.000 1.074 236 R CA 0.961 57.064 56.100 0.005 0.000 0.718 236 R CB -2.255 28.046 30.300 0.003 0.000 1.157 236 R HN 0.597 nan 8.270 nan 0.000 0.440 237 I N -3.113 117.466 120.570 0.015 0.000 3.491 237 I HA 0.159 4.329 4.170 0.001 0.000 0.332 237 I C 1.433 177.568 176.117 0.030 0.000 1.565 237 I CA 0.033 61.348 61.300 0.026 0.000 1.050 237 I CB 0.935 38.963 38.000 0.047 0.000 1.348 237 I HN 0.017 nan 8.210 nan 0.000 0.506 238 S N 0.676 116.388 115.700 0.020 0.000 2.469 238 S HA -0.218 4.252 4.470 0.001 0.000 0.238 238 S C 1.541 176.153 174.600 0.020 0.000 0.998 238 S CA 1.314 59.527 58.200 0.021 0.000 0.957 238 S CB -0.600 62.608 63.200 0.014 0.000 0.764 238 S HN 0.734 nan 8.310 nan 0.000 0.514 239 D N 1.282 121.690 120.400 0.014 0.000 2.350 239 D HA -0.118 4.522 4.640 0.001 0.000 0.216 239 D C 1.493 177.799 176.300 0.011 0.000 0.968 239 D CA 0.442 54.446 54.000 0.007 0.000 0.894 239 D CB -0.302 40.497 40.800 -0.002 0.000 0.909 239 D HN 0.277 nan 8.370 nan 0.000 0.520 240 R N 0.235 120.751 120.500 0.026 0.000 2.317 240 R HA 0.307 4.648 4.340 0.001 0.000 0.208 240 R C 0.482 176.827 176.300 0.075 0.000 0.914 240 R CA -0.326 55.796 56.100 0.037 0.000 1.060 240 R CB -0.063 30.270 30.300 0.055 0.000 1.015 240 R HN 0.318 nan 8.270 nan 0.000 0.498 241 I N 1.603 122.213 120.570 0.066 0.000 2.363 241 I HA 0.019 4.189 4.170 0.001 0.000 0.292 241 I C 1.700 177.865 176.117 0.081 0.000 1.075 241 I CA 0.062 61.409 61.300 0.079 0.000 1.333 241 I CB 0.992 39.023 38.000 0.052 0.000 1.415 241 I HN 0.115 nan 8.210 nan 0.000 0.502 242 E N 6.811 127.088 120.200 0.128 0.000 2.051 242 E HA 0.004 4.355 4.350 0.001 0.000 0.189 242 E C 0.752 177.432 176.600 0.133 0.000 0.979 242 E CA 0.563 57.039 56.400 0.126 0.000 0.803 242 E CB 0.561 30.363 29.700 0.170 0.000 0.761 242 E HN 0.562 nan 8.360 nan 0.000 0.451 243 R N -1.059 119.568 120.500 0.212 0.000 2.522 243 R HA 0.431 4.771 4.340 0.001 0.000 0.273 243 R C -0.908 175.519 176.300 0.212 0.000 1.133 243 R CA 0.333 56.553 56.100 0.199 0.000 0.969 243 R CB 1.563 31.993 30.300 0.216 0.000 1.235 243 R HN 0.296 nan 8.270 nan 0.000 0.433 244 G N 3.387 112.208 108.800 0.035 0.000 2.362 244 G HA2 -0.072 3.889 3.960 0.001 0.000 0.517 244 G HA3 -0.072 3.889 3.960 0.001 0.000 0.517 244 G C -2.862 171.936 174.900 -0.170 0.000 1.256 244 G CA -0.685 44.291 45.100 -0.207 0.000 1.027 244 G HN 0.554 nan 8.290 nan 0.000 0.491 245 P HA 0.631 nan 4.420 nan 0.000 0.276 245 P C 0.357 177.101 177.300 -0.926 0.000 1.252 245 P CA 0.682 63.399 63.100 -0.638 0.000 0.802 245 P CB 1.560 33.040 31.700 -0.367 0.000 1.035 246 G N 0.082 107.762 108.800 -1.867 0.000 2.606 246 G HA2 0.536 4.496 3.960 0.001 0.000 0.300 246 G HA3 0.536 4.496 3.960 0.001 0.000 0.300 246 G C -1.659 172.101 174.900 -1.901 0.000 1.360 246 G CA -0.814 43.172 45.100 -1.857 0.000 0.783 246 G HN 0.628 nan 8.290 nan 0.000 0.484 247 R N 0.114 119.644 120.500 -1.616 0.000 2.387 247 R HA 0.502 4.843 4.340 0.001 0.000 0.314 247 R C -0.524 175.577 176.300 -0.333 0.000 0.958 247 R CA -0.618 55.028 56.100 -0.757 0.000 0.846 247 R CB 0.160 30.110 30.300 -0.583 0.000 1.147 247 R HN 0.547 nan 8.270 nan 0.000 0.447 248 H N 2.250 121.256 119.070 -0.107 0.000 2.790 248 H HA 0.137 4.694 4.556 0.000 0.000 0.358 248 H C 0.984 176.119 175.328 -0.321 0.000 1.103 248 H CA 0.961 56.846 56.048 -0.272 0.000 1.426 248 H CB 1.571 31.151 29.762 -0.304 0.000 1.424 248 H HN 0.899 nan 8.280 nan 0.000 0.599 249 G N 2.159 110.780 108.800 -0.298 0.000 2.551 249 G HA2 -0.081 3.879 3.960 0.001 0.000 0.214 249 G HA3 -0.081 3.879 3.960 0.001 0.000 0.214 249 G C 0.125 174.631 174.900 -0.656 0.000 1.250 249 G CA 0.012 44.781 45.100 -0.552 0.000 0.825 249 G HN 0.468 nan 8.290 nan 0.000 0.549 250 V N 2.151 121.405 119.914 -1.100 0.000 2.539 250 V HA 0.244 4.364 4.120 0.001 0.000 0.300 250 V C 1.411 177.126 176.094 -0.631 0.000 1.019 250 V CA 1.608 63.360 62.300 -0.914 0.000 1.160 250 V CB 0.225 31.161 31.823 -1.478 0.000 0.901 250 V HN 1.405 nan 8.190 nan 0.000 0.481 251 S N 3.073 118.584 115.700 -0.315 0.000 1.895 251 S HA -0.297 4.174 4.470 0.001 0.000 0.245 251 S C 0.979 175.602 174.600 0.038 0.000 1.057 251 S CA 1.280 59.391 58.200 -0.147 0.000 1.369 251 S CB -1.891 61.189 63.200 -0.199 0.000 1.690 251 S HN 1.950 nan 8.310 nan 0.000 0.555 252 N N 1.065 119.748 118.700 -0.029 0.000 2.713 252 N HA -0.182 4.559 4.740 0.001 0.000 0.251 252 N C 0.013 175.490 175.510 -0.054 0.000 1.117 252 N CA 2.039 55.049 53.050 -0.067 0.000 0.770 252 N CB -1.607 36.873 38.487 -0.012 0.000 1.137 252 N HN 1.885 nan 8.380 nan 0.000 0.566 253 A N -0.295 122.477 122.820 -0.080 0.000 2.322 253 A HA 0.507 4.827 4.320 0.001 0.000 0.269 253 A C 0.052 177.572 177.584 -0.108 0.000 1.094 253 A CA -0.388 51.511 52.037 -0.230 0.000 0.807 253 A CB 0.176 18.665 19.000 -0.852 0.000 1.047 253 A HN 0.331 nan 8.150 nan 0.000 0.487 254 F N 1.945 121.757 119.950 -0.229 0.000 2.399 254 F HA 0.524 5.051 4.527 0.001 0.000 0.342 254 F C -0.132 175.552 175.800 -0.194 0.000 1.106 254 F CA 0.383 58.260 58.000 -0.204 0.000 1.196 254 F CB 0.587 39.514 39.000 -0.121 0.000 1.163 254 F HN 0.604 nan 8.300 nan 0.000 0.547 255 Y N 4.714 124.514 120.300 -0.833 0.000 2.597 255 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 255 Y C -2.397 173.141 175.900 -0.604 0.000 1.097 255 Y CA -1.814 55.915 58.100 -0.619 0.000 1.037 255 Y CB 1.247 39.186 38.460 -0.868 0.000 1.305 255 Y HN 0.681 nan 8.280 nan 0.000 0.463 256 L N 2.472 123.513 121.223 -0.302 0.000 2.472 256 L HA 0.610 4.950 4.340 0.001 0.000 0.260 256 L C -2.371 174.346 176.870 -0.255 0.000 0.963 256 L CA -1.019 53.672 54.840 -0.249 0.000 0.829 256 L CB 2.052 44.026 42.059 -0.140 0.000 1.348 256 L HN 0.712 nan 8.230 nan 0.000 0.408 257 Y N 5.329 125.742 120.300 0.189 0.000 2.341 257 Y HA 0.736 5.286 4.550 0.001 0.000 0.338 257 Y C 0.226 176.221 175.900 0.158 0.000 0.965 257 Y CA -0.634 57.590 58.100 0.208 0.000 1.108 257 Y CB 1.516 40.162 38.460 0.310 0.000 1.180 257 Y HN 0.582 nan 8.280 nan 0.000 0.458 258 I N 0.663 121.413 120.570 0.300 0.000 3.002 258 I HA 0.734 4.905 4.170 0.001 0.000 0.310 258 I C -1.580 174.666 176.117 0.215 0.000 1.087 258 I CA -1.350 60.095 61.300 0.241 0.000 1.017 258 I CB 2.600 40.750 38.000 0.250 0.000 1.226 258 I HN 0.392 nan 8.210 nan 0.000 0.443 259 L N 3.085 124.372 121.223 0.107 0.000 2.333 259 L HA 0.423 4.764 4.340 0.001 0.000 0.280 259 L C -0.587 176.040 176.870 -0.406 0.000 1.004 259 L CA -0.779 54.024 54.840 -0.061 0.000 0.820 259 L CB 1.639 43.656 42.059 -0.071 0.000 1.247 259 L HN 0.735 nan 8.230 nan 0.000 0.416 260 D N 3.787 123.855 120.400 -0.555 0.000 2.414 260 D HA 0.178 4.818 4.640 0.001 0.000 0.251 260 D C -2.067 173.819 176.300 -0.690 0.000 1.252 260 D CA -1.853 51.422 54.000 -1.208 0.000 0.999 260 D CB 0.528 40.917 40.800 -0.686 0.000 1.093 260 D HN 0.131 nan 8.370 nan 0.000 0.515 261 P HA -0.058 nan 4.420 nan 0.000 0.219 261 P C 0.247 177.412 177.300 -0.226 0.000 1.146 261 P CA 1.132 64.054 63.100 -0.297 0.000 0.808 261 P CB 0.132 31.731 31.700 -0.170 0.000 0.779 262 D N -1.531 118.720 120.400 -0.248 0.000 2.325 262 D HA 0.066 4.706 4.640 0.001 0.000 0.225 262 D C 0.087 176.146 176.300 -0.401 0.000 1.096 262 D CA 0.048 53.859 54.000 -0.316 0.000 0.844 262 D CB -0.575 39.991 40.800 -0.391 0.000 0.925 262 D HN -0.003 nan 8.370 nan 0.000 0.513 263 N N 0.789 119.305 118.700 -0.307 0.000 2.741 263 N HA -0.173 4.567 4.740 0.001 0.000 0.251 263 N C -0.558 174.831 175.510 -0.202 0.000 1.112 263 N CA 0.547 53.456 53.050 -0.234 0.000 0.750 263 N CB -1.230 37.147 38.487 -0.184 0.000 1.119 263 N HN 0.397 nan 8.380 nan 0.000 0.561 264 H N 0.554 119.586 119.070 -0.063 0.000 2.764 264 H HA 0.179 4.736 4.556 0.001 0.000 0.341 264 H C 1.026 176.372 175.328 0.031 0.000 1.072 264 H CA 0.101 56.148 56.048 -0.001 0.000 1.444 264 H CB 0.637 30.443 29.762 0.074 0.000 1.458 264 H HN 0.200 nan 8.280 nan 0.000 0.572 265 R N 3.580 124.192 120.500 0.187 0.000 2.297 265 R HA 0.277 4.617 4.340 0.001 0.000 0.308 265 R C -0.880 175.620 176.300 0.333 0.000 1.029 265 R CA -0.605 55.610 56.100 0.192 0.000 0.929 265 R CB 0.339 30.682 30.300 0.073 0.000 1.046 265 R HN 0.405 nan 8.270 nan 0.000 0.461 266 I N 3.481 124.265 120.570 0.358 0.000 2.433 266 I HA 0.276 4.446 4.170 0.001 0.000 0.292 266 I C -0.080 176.235 176.117 0.330 0.000 1.001 266 I CA -0.576 60.964 61.300 0.399 0.000 1.119 266 I CB 1.661 39.927 38.000 0.442 0.000 1.289 266 I HN 0.737 nan 8.210 nan 0.000 0.438 267 E N 6.006 126.365 120.200 0.265 0.000 2.204 267 E HA 0.519 4.869 4.350 0.001 0.000 0.276 267 E C -1.226 175.444 176.600 0.116 0.000 0.974 267 E CA -0.674 55.753 56.400 0.044 0.000 0.815 267 E CB 1.548 31.208 29.700 -0.067 0.000 1.119 267 E HN 0.303 nan 8.360 nan 0.000 0.393 268 I N 4.003 124.612 120.570 0.066 0.000 2.441 268 I HA 0.360 4.530 4.170 0.001 0.000 0.295 268 I C -0.773 175.465 176.117 0.203 0.000 0.994 268 I CA -0.700 60.684 61.300 0.141 0.000 1.144 268 I CB 0.819 38.866 38.000 0.079 0.000 1.314 268 I HN 0.602 nan 8.210 nan 0.000 0.445 269 Y N 3.571 123.929 120.300 0.096 0.000 2.482 269 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 269 Y C -0.809 175.184 175.900 0.156 0.000 1.091 269 Y CA -0.302 57.889 58.100 0.152 0.000 1.027 269 Y CB 2.051 40.635 38.460 0.205 0.000 1.306 269 Y HN 0.679 nan 8.280 nan 0.000 0.446 270 T N 4.875 119.412 114.554 -0.028 0.000 2.923 270 T HA 0.339 4.690 4.350 0.001 0.000 0.311 270 T C -1.374 173.266 174.700 -0.100 0.000 1.183 270 T CA -0.214 61.893 62.100 0.012 0.000 1.020 270 T CB 1.412 70.325 68.868 0.076 0.000 1.165 270 T HN 0.830 nan 8.240 nan 0.000 0.482 271 Q N 1.345 121.139 119.800 -0.011 0.000 2.479 271 Q HA -0.135 4.205 4.340 0.001 0.000 0.282 271 Q C -0.449 175.545 176.000 -0.011 0.000 1.279 271 Q CA 0.944 56.757 55.803 0.016 0.000 0.815 271 Q CB -1.279 27.478 28.738 0.031 0.000 1.204 271 Q HN 0.879 nan 8.270 nan 0.000 0.444 272 D N -0.060 120.314 120.400 -0.043 0.000 2.398 272 D HA 0.263 4.903 4.640 0.001 0.000 0.264 272 D C 0.323 176.659 176.300 0.061 0.000 1.263 272 D CA 0.043 54.035 54.000 -0.014 0.000 1.037 272 D CB 0.278 41.063 40.800 -0.026 0.000 1.101 272 D HN 0.257 nan 8.370 nan 0.000 0.551 273 Y N -3.491 116.848 120.300 0.066 0.000 2.602 273 Y HA 0.487 5.037 4.550 0.000 0.000 0.330 273 Y C -0.528 175.426 175.900 0.091 0.000 1.114 273 Y CA -1.970 56.176 58.100 0.076 0.000 1.182 273 Y CB 0.297 38.783 38.460 0.044 0.000 1.305 273 Y HN 0.386 nan 8.280 nan 0.000 0.502 274 Y N 1.769 122.176 120.300 0.178 0.000 2.465 274 Y HA 0.334 4.885 4.550 0.001 0.000 0.331 274 Y C 0.816 176.776 175.900 0.101 0.000 1.102 274 Y CA 0.448 58.594 58.100 0.076 0.000 1.358 274 Y CB 1.143 39.649 38.460 0.077 0.000 1.213 274 Y HN 0.863 nan 8.280 nan 0.000 0.525 275 T N 0.468 114.583 114.554 -0.730 0.000 3.170 275 T HA 0.208 4.558 4.350 0.001 0.000 0.288 275 T C 1.436 175.670 174.700 -0.777 0.000 0.992 275 T CA 0.179 61.896 62.100 -0.638 0.000 0.909 275 T CB -0.116 68.402 68.868 -0.584 0.000 1.133 275 T HN 0.738 nan 8.240 nan 0.000 0.530 276 G N 1.141 109.162 108.800 -1.298 0.000 2.559 276 G HA2 0.038 3.998 3.960 0.001 0.000 0.216 276 G HA3 0.038 3.998 3.960 0.001 0.000 0.216 276 G C 0.110 174.932 174.900 -0.129 0.000 1.126 276 G CA -0.053 44.758 45.100 -0.481 0.000 0.778 276 G HN 0.457 nan 8.290 nan 0.000 0.543 277 D N 0.553 120.866 120.400 -0.145 0.000 2.389 277 D HA 0.193 4.834 4.640 0.001 0.000 0.247 277 D C -0.936 175.389 176.300 0.042 0.000 1.128 277 D CA -1.875 52.161 54.000 0.061 0.000 0.884 277 D CB 1.798 42.672 40.800 0.123 0.000 1.194 277 D HN 0.058 nan 8.370 nan 0.000 0.441 278 P HA -0.119 nan 4.420 nan 0.000 0.222 278 P C 0.327 177.653 177.300 0.044 0.000 1.147 278 P CA 0.916 64.042 63.100 0.044 0.000 0.790 278 P CB 0.297 32.017 31.700 0.033 0.000 0.780 279 D N -1.380 119.047 120.400 0.045 0.000 2.358 279 D HA -0.010 4.631 4.640 0.001 0.000 0.224 279 D C 0.240 176.568 176.300 0.046 0.000 1.123 279 D CA -0.866 53.159 54.000 0.042 0.000 0.833 279 D CB -1.624 39.198 40.800 0.037 0.000 0.946 279 D HN -0.005 nan 8.370 nan 0.000 0.505 280 N N 2.079 120.810 118.700 0.050 0.000 2.217 280 N HA -0.039 4.701 4.740 0.001 0.000 0.268 280 N C -2.309 173.236 175.510 0.058 0.000 1.290 280 N CA -0.514 52.566 53.050 0.051 0.000 0.831 280 N CB 0.371 38.886 38.487 0.046 0.000 1.057 280 N HN -0.033 nan 8.380 nan 0.000 0.481 281 P HA 0.055 nan 4.420 nan 0.000 0.266 281 P C -0.792 176.536 177.300 0.047 0.000 1.215 281 P CA -0.014 63.102 63.100 0.027 0.000 0.763 281 P CB 0.575 32.271 31.700 -0.006 0.000 0.806 282 T N 4.648 119.234 114.554 0.054 0.000 2.870 282 T HA 0.274 4.624 4.350 0.001 0.000 0.300 282 T C 0.609 175.337 174.700 0.046 0.000 0.989 282 T CA 0.124 62.269 62.100 0.075 0.000 1.139 282 T CB -0.038 68.877 68.868 0.080 0.000 0.920 282 T HN 0.202 nan 8.240 nan 0.000 0.537 283 I N 2.844 123.452 120.570 0.064 0.000 2.377 283 I HA 0.303 4.473 4.170 0.001 0.000 0.293 283 I C 0.348 176.503 176.117 0.062 0.000 0.987 283 I CA -0.637 60.666 61.300 0.005 0.000 1.185 283 I CB 1.688 39.680 38.000 -0.014 0.000 1.341 283 I HN 0.482 nan 8.210 nan 0.000 0.455 284 T N 4.586 119.137 114.554 -0.005 0.000 2.792 284 T HA 0.379 4.730 4.350 0.001 0.000 0.280 284 T C -0.976 173.744 174.700 0.034 0.000 0.990 284 T CA -0.406 61.754 62.100 0.100 0.000 0.960 284 T CB 0.582 69.513 68.868 0.105 0.000 0.939 284 T HN 0.285 nan 8.240 nan 0.000 0.439 285 W N 2.568 123.911 121.300 0.071 0.000 2.512 285 W HA 0.440 5.100 4.660 0.000 0.000 0.335 285 W C 0.748 177.336 176.519 0.115 0.000 1.088 285 W CA -0.805 56.588 57.345 0.079 0.000 1.236 285 W CB 0.644 30.120 29.460 0.028 0.000 1.307 285 W HN 0.477 nan 8.180 nan 0.000 0.567 286 N N 1.438 120.363 118.700 0.376 0.000 2.514 286 N HA -0.005 4.735 4.740 0.001 0.000 0.277 286 N C 0.826 176.454 175.510 0.196 0.000 1.126 286 N CA -0.037 53.207 53.050 0.323 0.000 0.978 286 N CB 1.813 40.559 38.487 0.432 0.000 1.106 286 N HN 0.500 nan 8.380 nan 0.000 0.461 287 V N 4.433 124.367 119.914 0.032 0.000 2.568 287 V HA -0.190 3.931 4.120 0.001 0.000 0.253 287 V C 1.526 177.391 176.094 -0.383 0.000 1.072 287 V CA 1.711 63.826 62.300 -0.309 0.000 1.084 287 V CB -0.800 30.525 31.823 -0.830 0.000 0.676 287 V HN 0.689 nan 8.190 nan 0.000 0.469 288 H N -1.261 117.826 119.070 0.029 0.000 2.539 288 H HA 0.145 4.701 4.556 0.001 0.000 0.267 288 H C 0.586 175.581 175.328 -0.554 0.000 0.982 288 H CA 0.324 56.353 56.048 -0.031 0.000 1.146 288 H CB 0.022 30.008 29.762 0.374 0.000 1.382 288 H HN 0.425 nan 8.280 nan 0.000 0.577 289 D N 1.707 121.782 120.400 -0.541 0.000 2.342 289 D HA -0.078 4.562 4.640 0.001 0.000 0.260 289 D C 1.021 177.050 176.300 -0.452 0.000 1.278 289 D CA -0.008 53.450 54.000 -0.904 0.000 0.910 289 D CB 0.319 41.033 40.800 -0.143 0.000 1.079 289 D HN 0.088 nan 8.370 nan 0.000 0.496 290 N N 2.818 121.230 118.700 -0.480 0.000 2.609 290 N HA -0.115 4.626 4.740 0.001 0.000 0.190 290 N C 0.897 176.326 175.510 -0.135 0.000 1.157 290 N CA 0.866 53.782 53.050 -0.224 0.000 0.918 290 N CB 0.215 38.633 38.487 -0.114 0.000 0.978 290 N HN 0.492 nan 8.380 nan 0.000 0.448 291 Q N -0.889 118.858 119.800 -0.088 0.000 2.247 291 Q HA 0.096 4.437 4.340 0.001 0.000 0.204 291 Q C 1.454 177.454 176.000 -0.000 0.000 0.872 291 Q CA -0.203 55.605 55.803 0.008 0.000 0.951 291 Q CB 0.481 29.196 28.738 -0.038 0.000 1.099 291 Q HN 0.502 nan 8.270 nan 0.000 0.501 292 R N 0.069 120.453 120.500 -0.194 0.000 2.093 292 R HA 0.035 4.375 4.340 0.001 0.000 0.224 292 R C 1.679 177.551 176.300 -0.713 0.000 1.101 292 R CA 0.664 56.335 56.100 -0.716 0.000 0.979 292 R CB 0.077 30.165 30.300 -0.354 0.000 0.877 292 R HN 0.039 nan 8.270 nan 0.000 0.441 293 R N 0.253 120.516 120.500 -0.394 0.000 2.072 293 R HA 0.086 4.426 4.340 0.001 0.000 0.214 293 R C -0.134 176.015 176.300 -0.252 0.000 1.168 293 R CA 0.807 56.688 56.100 -0.364 0.000 1.020 293 R CB 0.068 30.150 30.300 -0.363 0.000 0.914 293 R HN 0.161 nan 8.270 nan 0.000 0.449 294 D N -0.146 120.146 120.400 -0.180 0.000 2.349 294 D HA 0.013 4.654 4.640 0.001 0.000 0.232 294 D C 0.342 176.617 176.300 -0.041 0.000 1.071 294 D CA -0.403 53.538 54.000 -0.099 0.000 0.832 294 D CB 0.692 41.458 40.800 -0.057 0.000 1.086 294 D HN 0.195 nan 8.370 nan 0.000 0.504 295 W N 4.640 125.760 121.300 -0.300 0.000 2.392 295 W HA -0.114 4.546 4.660 0.001 0.000 0.279 295 W C -0.001 176.566 176.519 0.080 0.000 1.225 295 W CA 0.192 57.452 57.345 -0.142 0.000 1.233 295 W CB 0.124 29.486 29.460 -0.162 0.000 1.122 295 W HN 0.625 nan 8.180 nan 0.000 0.561 296 W N 0.224 121.566 121.300 0.070 0.000 3.256 296 W HA 0.284 4.944 4.660 0.000 0.000 0.269 296 W C 1.830 178.314 176.519 -0.058 0.000 1.310 296 W CA 0.637 57.959 57.345 -0.039 0.000 1.673 296 W CB -1.388 28.087 29.460 0.025 0.000 1.115 296 W HN 0.212 nan 8.180 nan 0.000 0.686 297 G N 0.865 109.725 108.800 0.100 0.000 2.157 297 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 297 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 297 G C 0.344 175.257 174.900 0.021 0.000 0.979 297 G CA -0.171 44.949 45.100 0.033 0.000 0.650 297 G HN 0.146 nan 8.290 nan 0.000 0.529 298 N N 2.050 120.791 118.700 0.069 0.000 2.454 298 N HA 0.322 5.062 4.740 0.001 0.000 0.254 298 N C -2.007 173.490 175.510 -0.022 0.000 1.228 298 N CA -0.663 52.418 53.050 0.051 0.000 0.900 298 N CB 0.886 39.428 38.487 0.092 0.000 1.089 298 N HN 0.248 nan 8.380 nan 0.000 0.449 299 P HA 0.034 nan 4.420 nan 0.000 0.271 299 P C -0.381 176.866 177.300 -0.087 0.000 1.216 299 P CA -0.192 62.873 63.100 -0.059 0.000 0.776 299 P CB 0.673 32.366 31.700 -0.011 0.000 0.881 300 V N 4.181 124.030 119.914 -0.109 0.000 2.488 300 V HA 0.038 4.158 4.120 0.001 0.000 0.277 300 V C 1.031 177.045 176.094 -0.134 0.000 1.046 300 V CA -0.510 61.659 62.300 -0.220 0.000 0.986 300 V CB 0.924 32.531 31.823 -0.359 0.000 0.989 300 V HN 0.436 nan 8.190 nan 0.000 0.475 301 V N 5.400 125.233 119.914 -0.134 0.000 2.673 301 V HA 0.188 4.309 4.120 0.001 0.000 0.303 301 V C -0.852 175.253 176.094 0.017 0.000 1.046 301 V CA -0.783 61.489 62.300 -0.047 0.000 1.126 301 V CB 0.410 32.219 31.823 -0.024 0.000 0.934 301 V HN 0.728 nan 8.190 nan 0.000 0.487 302 P HA -0.131 nan 4.420 nan 0.000 0.218 302 P C 1.827 179.213 177.300 0.143 0.000 1.149 302 P CA 1.960 65.156 63.100 0.160 0.000 0.817 302 P CB -0.017 31.758 31.700 0.125 0.000 0.785 303 S N -2.071 113.675 115.700 0.077 0.000 2.440 303 S HA -0.192 4.278 4.470 0.001 0.000 0.238 303 S C 1.927 176.550 174.600 0.038 0.000 1.010 303 S CA 0.567 58.794 58.200 0.045 0.000 0.972 303 S CB -1.731 61.475 63.200 0.011 0.000 0.774 303 S HN 0.190 nan 8.310 nan 0.000 0.501 304 W N 1.146 122.362 121.300 -0.141 0.000 2.388 304 W HA 0.008 4.669 4.660 0.000 0.000 0.294 304 W C 1.538 178.022 176.519 -0.059 0.000 1.212 304 W CA 1.050 58.277 57.345 -0.197 0.000 1.271 304 W CB -0.234 28.966 29.460 -0.433 0.000 1.126 304 W HN 0.308 nan 8.180 nan 0.000 0.535 305 Y N -0.944 119.527 120.300 0.284 0.000 2.448 305 Y HA -0.032 4.519 4.550 0.000 0.000 0.289 305 Y C 2.763 178.706 175.900 0.072 0.000 1.114 305 Y CA 1.688 59.905 58.100 0.194 0.000 1.235 305 Y CB -1.028 37.540 38.460 0.181 0.000 1.045 305 Y HN -0.007 nan 8.280 nan 0.000 0.554 306 T N -3.409 111.250 114.554 0.176 0.000 3.023 306 T HA 0.101 4.451 4.350 0.001 0.000 0.249 306 T C 0.448 175.145 174.700 -0.005 0.000 1.050 306 T CA 0.141 62.291 62.100 0.084 0.000 1.088 306 T CB 0.110 69.023 68.868 0.075 0.000 0.946 306 T HN -0.130 nan 8.240 nan 0.000 0.480 307 E N 1.527 121.683 120.200 -0.073 0.000 2.191 307 E HA 0.779 5.129 4.350 0.001 0.000 0.278 307 E C -0.698 175.754 176.600 -0.247 0.000 0.972 307 E CA -0.604 55.718 56.400 -0.131 0.000 0.804 307 E CB 1.857 31.482 29.700 -0.125 0.000 1.110 307 E HN 0.556 nan 8.360 nan 0.000 0.394 308 A N 1.494 124.202 122.820 -0.187 0.000 2.608 308 A HA 0.539 4.859 4.320 0.001 0.000 0.292 308 A C -0.786 176.742 177.584 -0.093 0.000 1.066 308 A CA -0.721 51.197 52.037 -0.199 0.000 0.676 308 A CB 1.256 20.163 19.000 -0.154 0.000 1.277 308 A HN 0.401 nan 8.150 nan 0.000 0.413 309 S N 0.972 116.652 115.700 -0.034 0.000 2.565 309 S HA 0.357 4.828 4.470 0.001 0.000 0.274 309 S C 0.203 174.807 174.600 0.006 0.000 1.309 309 S CA -0.436 57.786 58.200 0.037 0.000 1.043 309 S CB 0.683 64.013 63.200 0.216 0.000 0.939 309 S HN 0.582 nan 8.310 nan 0.000 0.504 310 K N 1.184 121.579 120.400 -0.009 0.000 2.397 310 K HA 0.235 4.555 4.320 0.001 0.000 0.265 310 K C 0.050 176.621 176.600 -0.048 0.000 0.982 310 K CA -0.201 56.060 56.287 -0.042 0.000 0.931 310 K CB 0.200 32.675 32.500 -0.041 0.000 0.943 310 K HN 0.451 nan 8.250 nan 0.000 0.501 311 V N -0.397 119.452 119.914 -0.109 0.000 2.823 311 V HA 0.556 4.677 4.120 0.001 0.000 0.312 311 V C -0.851 175.166 176.094 -0.128 0.000 1.072 311 V CA -1.128 61.094 62.300 -0.129 0.000 0.937 311 V CB 1.369 33.061 31.823 -0.219 0.000 1.013 311 V HN 0.554 nan 8.190 nan 0.000 0.430 312 L N 3.074 124.235 121.223 -0.104 0.000 2.334 312 L HA 0.582 4.922 4.340 0.001 0.000 0.275 312 L C 0.151 176.963 176.870 -0.096 0.000 1.036 312 L CA -0.730 54.058 54.840 -0.087 0.000 0.807 312 L CB 1.579 43.601 42.059 -0.062 0.000 1.231 312 L HN 0.992 nan 8.230 nan 0.000 0.438 313 D N 1.088 121.438 120.400 -0.082 0.000 2.414 313 D HA 0.086 4.726 4.640 0.001 0.000 0.259 313 D C 0.856 177.126 176.300 -0.051 0.000 1.269 313 D CA -0.380 53.577 54.000 -0.072 0.000 1.028 313 D CB 0.686 41.449 40.800 -0.063 0.000 1.093 313 D HN 0.354 nan 8.370 nan 0.000 0.545 314 L N -0.807 120.396 121.223 -0.035 0.000 2.552 314 L HA 0.007 4.348 4.340 0.001 0.000 0.227 314 L C 0.673 177.554 176.870 0.017 0.000 1.146 314 L CA 0.703 55.537 54.840 -0.010 0.000 0.858 314 L CB -0.310 41.754 42.059 0.009 0.000 0.969 314 L HN 0.348 nan 8.230 nan 0.000 0.451 315 D N 0.061 120.463 120.400 0.004 0.000 2.340 315 D HA 0.115 4.755 4.640 0.001 0.000 0.217 315 D C 1.517 177.819 176.300 0.004 0.000 1.081 315 D CA 0.784 54.790 54.000 0.011 0.000 0.842 315 D CB 0.856 41.658 40.800 0.004 0.000 0.934 315 D HN 0.323 nan 8.370 nan 0.000 0.511 316 G N 1.319 110.115 108.800 -0.006 0.000 2.143 316 G HA2 -0.246 3.714 3.960 0.001 0.000 0.249 316 G HA3 -0.246 3.714 3.960 0.001 0.000 0.249 316 G C 0.230 175.118 174.900 -0.021 0.000 0.981 316 G CA -0.331 44.762 45.100 -0.011 0.000 0.665 316 G HN 0.213 nan 8.290 nan 0.000 0.528 317 N N -0.233 118.450 118.700 -0.028 0.000 2.492 317 N HA 0.481 5.221 4.740 0.001 0.000 0.289 317 N C 0.447 175.927 175.510 -0.050 0.000 1.133 317 N CA -0.391 52.638 53.050 -0.034 0.000 0.961 317 N CB 1.844 40.312 38.487 -0.032 0.000 1.186 317 N HN 0.046 nan 8.380 nan 0.000 0.493 318 V N 2.339 122.223 119.914 -0.051 0.000 2.485 318 V HA -0.031 4.089 4.120 0.001 0.000 0.287 318 V C 0.863 176.908 176.094 -0.081 0.000 1.022 318 V CA -0.210 62.051 62.300 -0.066 0.000 1.067 318 V CB 0.146 31.935 31.823 -0.057 0.000 0.967 318 V HN 0.435 nan 8.190 nan 0.000 0.479 319 Q N 3.723 123.457 119.800 -0.110 0.000 2.286 319 Q HA 0.037 4.378 4.340 0.001 0.000 0.290 319 Q C 0.557 176.486 176.000 -0.118 0.000 1.049 319 Q CA 0.150 55.874 55.803 -0.131 0.000 0.923 319 Q CB 0.602 29.220 28.738 -0.199 0.000 1.183 319 Q HN 0.978 nan 8.270 nan 0.000 0.383 320 E N 1.646 121.787 120.200 -0.098 0.000 2.415 320 E HA 0.154 4.505 4.350 0.001 0.000 0.262 320 E C -0.628 175.913 176.600 -0.097 0.000 1.038 320 E CA -0.025 56.326 56.400 -0.083 0.000 0.921 320 E CB 0.446 30.106 29.700 -0.066 0.000 0.950 320 E HN 0.401 nan 8.360 nan 0.000 0.438 321 I N 2.989 123.511 120.570 -0.080 0.000 2.353 321 I HA 0.199 4.369 4.170 0.001 0.000 0.293 321 I C -0.477 175.604 176.117 -0.059 0.000 0.992 321 I CA -0.698 60.555 61.300 -0.078 0.000 1.268 321 I CB 0.921 38.882 38.000 -0.064 0.000 1.387 321 I HN 0.526 nan 8.210 nan 0.000 0.478 322 I N 6.674 127.209 120.570 -0.058 0.000 2.336 322 I HA 0.172 4.342 4.170 0.001 0.000 0.292 322 I C 0.169 176.269 176.117 -0.028 0.000 0.991 322 I CA -0.321 60.954 61.300 -0.042 0.000 1.227 322 I CB 0.901 38.875 38.000 -0.043 0.000 1.366 322 I HN 0.472 nan 8.210 nan 0.000 0.466 323 E N 5.863 126.051 120.200 -0.020 0.000 2.344 323 E HA 0.131 4.481 4.350 0.001 0.000 0.270 323 E C 0.022 176.618 176.600 -0.007 0.000 1.021 323 E CA -0.532 55.862 56.400 -0.011 0.000 0.887 323 E CB 0.777 30.472 29.700 -0.008 0.000 0.997 323 E HN 0.390 nan 8.360 nan 0.000 0.429 324 R N 1.590 122.090 120.500 -0.000 0.000 2.570 324 R HA -0.026 4.314 4.340 0.001 0.000 0.277 324 R C 0.840 177.140 176.300 -0.001 0.000 1.039 324 R CA 0.700 56.800 56.100 -0.000 0.000 1.065 324 R CB 0.411 30.716 30.300 0.009 0.000 0.964 324 R HN 0.666 nan 8.270 nan 0.000 0.428 325 T N -1.046 113.503 114.554 -0.008 0.000 2.971 325 T HA 0.102 4.452 4.350 0.001 0.000 0.252 325 T C 0.217 174.912 174.700 -0.009 0.000 1.022 325 T CA -0.432 61.665 62.100 -0.005 0.000 0.980 325 T CB 0.233 69.097 68.868 -0.007 0.000 1.044 325 T HN 0.456 nan 8.240 nan 0.000 0.501 326 D N 2.961 123.345 120.400 -0.027 0.000 2.378 326 D HA 0.187 4.827 4.640 0.001 0.000 0.238 326 D C -0.070 176.214 176.300 -0.026 0.000 1.180 326 D CA 0.043 54.010 54.000 -0.055 0.000 0.895 326 D CB 0.284 41.015 40.800 -0.115 0.000 1.192 326 D HN 0.241 nan 8.370 nan 0.000 0.438 327 D N -0.231 120.157 120.400 -0.020 0.000 2.506 327 D HA -0.036 4.605 4.640 0.001 0.000 0.234 327 D C 0.117 176.521 176.300 0.174 0.000 1.143 327 D CA 0.411 54.469 54.000 0.095 0.000 0.871 327 D CB 0.357 41.275 40.800 0.197 0.000 1.190 327 D HN 0.029 nan 8.370 nan 0.000 0.459 328 S N 1.130 116.921 115.700 0.152 0.000 2.474 328 S HA 0.011 4.481 4.470 0.001 0.000 0.276 328 S C 1.191 175.827 174.600 0.060 0.000 1.227 328 S CA -0.556 57.706 58.200 0.103 0.000 1.050 328 S CB 0.783 64.001 63.200 0.030 0.000 0.939 328 S HN 0.436 nan 8.310 nan 0.000 0.490 329 E N 4.059 124.259 120.200 -0.000 0.000 2.070 329 E HA -0.214 4.136 4.350 0.001 0.000 0.197 329 E C 1.818 178.051 176.600 -0.611 0.000 1.004 329 E CA 1.719 57.877 56.400 -0.403 0.000 0.805 329 E CB -0.190 29.286 29.700 -0.373 0.000 0.744 329 E HN 0.860 nan 8.360 nan 0.000 0.451 330 L N 0.885 121.626 121.223 -0.804 0.000 1.971 330 L HA -0.263 4.077 4.340 0.001 0.000 0.215 330 L C 2.377 179.131 176.870 -0.193 0.000 1.072 330 L CA 1.858 56.367 54.840 -0.551 0.000 0.758 330 L CB -0.284 41.633 42.059 -0.236 0.000 0.889 330 L HN 0.165 nan 8.230 nan 0.000 0.433 331 E N -0.198 119.938 120.200 -0.107 0.000 2.077 331 E HA -0.197 4.153 4.350 0.001 0.000 0.193 331 E C 2.199 178.808 176.600 0.016 0.000 0.989 331 E CA 1.843 58.237 56.400 -0.011 0.000 0.800 331 E CB -0.622 29.093 29.700 0.025 0.000 0.746 331 E HN 0.671 nan 8.360 nan 0.000 0.452 332 V N -0.448 119.459 119.914 -0.012 0.000 2.970 332 V HA -0.073 4.048 4.120 0.001 0.000 0.260 332 V C 2.057 178.195 176.094 0.074 0.000 1.100 332 V CA 1.953 64.289 62.300 0.060 0.000 1.122 332 V CB -0.787 31.062 31.823 0.044 0.000 0.721 332 V HN 0.281 nan 8.190 nan 0.000 0.483 333 T N -0.713 113.815 114.554 -0.042 0.000 3.085 333 T HA 0.254 4.605 4.350 0.001 0.000 0.241 333 T C 1.585 176.295 174.700 0.016 0.000 0.988 333 T CA 0.991 63.076 62.100 -0.024 0.000 1.117 333 T CB 0.010 68.798 68.868 -0.132 0.000 0.978 333 T HN 0.670 nan 8.240 nan 0.000 0.454 334 I N -0.980 119.598 120.570 0.014 0.000 4.439 334 I HA 0.582 4.752 4.170 0.001 0.000 0.331 334 I C 1.097 177.252 176.117 0.064 0.000 1.345 334 I CA -0.892 60.434 61.300 0.043 0.000 1.193 334 I CB 0.007 38.044 38.000 0.062 0.000 1.221 334 I HN 0.221 nan 8.210 nan 0.000 0.429 335 G N 0.959 109.793 108.800 0.057 0.000 2.683 335 G HA2 0.366 4.327 3.960 0.001 0.000 0.260 335 G HA3 0.366 4.327 3.960 0.001 0.000 0.260 335 G C 1.016 175.969 174.900 0.088 0.000 1.238 335 G CA 0.184 45.324 45.100 0.067 0.000 0.934 335 G HN 0.325 nan 8.290 nan 0.000 0.534 336 A N -0.849 122.021 122.820 0.083 0.000 2.019 336 A HA 0.022 4.342 4.320 0.001 0.000 0.219 336 A C 1.474 179.122 177.584 0.107 0.000 1.164 336 A CA 1.719 53.810 52.037 0.090 0.000 0.644 336 A CB -0.005 19.039 19.000 0.073 0.000 0.805 336 A HN 0.485 nan 8.150 nan 0.000 0.449 337 D N -0.392 120.072 120.400 0.107 0.000 2.501 337 D HA 0.232 4.873 4.640 0.001 0.000 0.226 337 D C 0.748 177.145 176.300 0.161 0.000 1.198 337 D CA 0.343 54.419 54.000 0.126 0.000 0.830 337 D CB 0.217 41.079 40.800 0.102 0.000 1.014 337 D HN 0.350 nan 8.370 nan 0.000 0.496 338 G N 0.446 109.346 108.800 0.166 0.000 2.562 338 G HA2 0.419 4.379 3.960 0.001 0.000 0.275 338 G HA3 0.419 4.379 3.960 0.001 0.000 0.275 338 G C -1.004 174.071 174.900 0.291 0.000 1.196 338 G CA -0.273 44.945 45.100 0.197 0.000 0.908 338 G HN 0.089 nan 8.290 nan 0.000 0.524 339 F N 0.532 120.570 119.950 0.145 0.000 2.596 339 F HA 0.613 5.140 4.527 0.001 0.000 0.311 339 F C -0.282 175.625 175.800 0.177 0.000 1.116 339 F CA -0.810 57.245 58.000 0.091 0.000 0.957 339 F CB 2.201 41.209 39.000 0.014 0.000 1.250 339 F HN 0.751 nan 8.300 nan 0.000 0.444 340 S N 5.127 120.359 115.700 -0.780 0.000 2.541 340 S HA 0.830 5.300 4.470 0.001 0.000 0.271 340 S C -1.385 172.766 174.600 -0.749 0.000 1.133 340 S CA -0.701 57.131 58.200 -0.613 0.000 0.876 340 S CB 1.568 64.631 63.200 -0.228 0.000 1.105 340 S HN 0.925 nan 8.310 nan 0.000 0.470 341 F N -0.311 119.380 119.950 -0.432 0.000 2.538 341 F HA 0.804 5.331 4.527 0.000 0.000 0.325 341 F C 0.888 176.651 175.800 -0.061 0.000 1.066 341 F CA -0.882 56.966 58.000 -0.254 0.000 0.946 341 F CB 1.123 40.086 39.000 -0.062 0.000 1.199 341 F HN 0.498 nan 8.300 nan 0.000 0.473 342 T N 0.054 114.700 114.554 0.152 0.000 2.866 342 T HA 0.183 4.534 4.350 0.001 0.000 0.250 342 T C 0.556 175.424 174.700 0.280 0.000 1.033 342 T CA 0.701 62.876 62.100 0.125 0.000 1.145 342 T CB -0.126 68.774 68.868 0.053 0.000 0.866 342 T HN 0.462 nan 8.240 nan 0.000 0.434 343 R N 1.058 121.728 120.500 0.283 0.000 2.387 343 R HA 0.674 5.014 4.340 0.001 0.000 0.314 343 R C -0.628 175.729 176.300 0.095 0.000 0.958 343 R CA -0.553 55.676 56.100 0.215 0.000 0.846 343 R CB 1.400 31.750 30.300 0.082 0.000 1.147 343 R HN 0.273 nan 8.270 nan 0.000 0.447 344 A N 1.649 124.390 122.820 -0.132 0.000 2.546 344 A HA 0.371 4.691 4.320 0.001 0.000 0.243 344 A C 1.312 178.715 177.584 -0.302 0.000 1.063 344 A CA 0.939 52.586 52.037 -0.650 0.000 0.757 344 A CB -0.404 18.295 19.000 -0.502 0.000 0.991 344 A HN 0.998 nan 8.150 nan 0.000 0.503 345 G N 1.572 110.199 108.800 -0.287 0.000 2.162 345 G HA2 -0.213 3.747 3.960 0.001 0.000 0.260 345 G HA3 -0.213 3.747 3.960 0.001 0.000 0.260 345 G C -0.066 174.806 174.900 -0.047 0.000 0.976 345 G CA 0.605 45.630 45.100 -0.126 0.000 0.655 345 G HN 1.117 nan 8.290 nan 0.000 0.533 346 D N -0.437 119.953 120.400 -0.016 0.000 2.344 346 D HA 0.537 5.178 4.640 0.001 0.000 0.239 346 D C 1.126 177.468 176.300 0.069 0.000 1.064 346 D CA -0.644 53.369 54.000 0.022 0.000 0.829 346 D CB 1.470 42.281 40.800 0.018 0.000 1.129 346 D HN 0.030 nan 8.370 nan 0.000 0.506 347 E N 2.516 122.760 120.200 0.073 0.000 2.106 347 E HA -0.093 4.258 4.350 0.001 0.000 0.192 347 E C -0.236 176.400 176.600 0.060 0.000 0.984 347 E CA 0.774 57.246 56.400 0.121 0.000 0.806 347 E CB 0.036 29.800 29.700 0.106 0.000 0.750 347 E HN 0.479 nan 8.360 nan 0.000 0.458 348 D N -0.125 120.286 120.400 0.018 0.000 2.450 348 D HA 0.178 4.819 4.640 0.001 0.000 0.247 348 D C 0.679 176.938 176.300 -0.068 0.000 1.162 348 D CA 1.368 55.355 54.000 -0.023 0.000 0.879 348 D CB 0.747 41.540 40.800 -0.011 0.000 1.163 348 D HN 0.447 nan 8.370 nan 0.000 0.472 349 G N 2.166 110.870 108.800 -0.160 0.000 2.143 349 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 349 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 349 G C 0.387 174.972 174.900 -0.525 0.000 0.991 349 G CA 0.607 45.543 45.100 -0.273 0.000 0.689 349 G HN 0.674 nan 8.290 nan 0.000 0.522 350 S N -0.836 114.562 115.700 -0.503 0.000 2.681 350 S HA 0.863 5.333 4.470 0.001 0.000 0.299 350 S C -0.702 173.412 174.600 -0.811 0.000 1.113 350 S CA -0.902 56.954 58.200 -0.573 0.000 1.013 350 S CB 2.010 65.108 63.200 -0.169 0.000 1.076 350 S HN 0.588 nan 8.310 nan 0.000 0.534 351 Y N -0.205 119.880 120.300 -0.357 0.000 2.406 351 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 351 Y C 0.065 175.813 175.900 -0.253 0.000 0.975 351 Y CA -0.774 57.213 58.100 -0.188 0.000 1.056 351 Y CB 1.716 40.090 38.460 -0.143 0.000 1.210 351 Y HN 0.696 nan 8.280 nan 0.000 0.448 352 H N 1.784 121.000 119.070 0.245 0.000 2.646 352 H HA 0.397 4.954 4.556 0.001 0.000 0.328 352 H C 0.738 176.180 175.328 0.190 0.000 0.998 352 H CA -0.278 55.930 56.048 0.265 0.000 1.225 352 H CB 1.794 31.693 29.762 0.228 0.000 1.457 352 H HN 0.985 nan 8.280 nan 0.000 0.505 353 G N 3.434 112.393 108.800 0.264 0.000 2.153 353 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 353 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 353 G C 0.056 175.045 174.900 0.149 0.000 0.994 353 G CA 0.782 45.994 45.100 0.186 0.000 0.698 353 G HN 0.790 nan 8.290 nan 0.000 0.521 354 Q N -2.266 117.622 119.800 0.146 0.000 2.804 354 Q HA 0.774 5.115 4.340 0.001 0.000 0.302 354 Q C -0.225 175.808 176.000 0.056 0.000 0.885 354 Q CA -0.495 55.373 55.803 0.108 0.000 0.759 354 Q CB 0.401 29.210 28.738 0.118 0.000 1.465 354 Q HN 1.445 nan 8.270 nan 0.000 0.432 355 A N 1.017 123.849 122.820 0.021 0.000 2.259 355 A HA 0.663 4.983 4.320 0.001 0.000 0.278 355 A C 0.253 177.649 177.584 -0.313 0.000 1.107 355 A CA 0.059 52.050 52.037 -0.078 0.000 0.828 355 A CB 0.406 19.419 19.000 0.021 0.000 1.111 355 A HN 0.873 nan 8.150 nan 0.000 0.498 356 S N 0.112 115.475 115.700 -0.561 0.000 2.608 356 S HA 0.353 4.823 4.470 0.001 0.000 0.261 356 S C -0.025 174.369 174.600 -0.343 0.000 1.314 356 S CA 0.099 57.706 58.200 -0.987 0.000 0.992 356 S CB 0.289 63.034 63.200 -0.759 0.000 0.935 356 S HN 0.763 nan 8.310 nan 0.000 0.564 357 K N -0.245 120.006 120.400 -0.249 0.000 3.160 357 K HA -0.178 4.142 4.320 0.001 0.000 0.280 357 K C 0.859 177.259 176.600 -0.333 0.000 1.154 357 K CA 0.902 57.121 56.287 -0.113 0.000 0.822 357 K CB -2.602 29.915 32.500 0.029 0.000 1.239 357 K HN 1.960 nan 8.250 nan 0.000 0.489 358 G N -0.589 108.054 108.800 -0.263 0.000 2.137 358 G HA2 -0.297 3.663 3.960 0.001 0.000 0.237 358 G HA3 -0.297 3.663 3.960 0.001 0.000 0.237 358 G C -0.140 174.465 174.900 -0.492 0.000 1.002 358 G CA 0.331 45.219 45.100 -0.354 0.000 0.702 358 G HN 0.238 nan 8.290 nan 0.000 0.515 359 F N -0.172 119.764 119.950 -0.023 0.000 2.538 359 F HA 0.791 5.318 4.527 0.000 0.000 0.325 359 F C 0.620 176.417 175.800 -0.005 0.000 1.066 359 F CA -0.882 57.110 58.000 -0.012 0.000 0.946 359 F CB 1.788 40.774 39.000 -0.023 0.000 1.199 359 F HN -0.049 nan 8.300 nan 0.000 0.473 360 K N 0.762 121.302 120.400 0.234 0.000 2.331 360 K HA 0.708 5.029 4.320 0.001 0.000 0.238 360 K C -1.338 175.338 176.600 0.126 0.000 1.058 360 K CA -1.002 55.371 56.287 0.145 0.000 0.871 360 K CB 1.844 34.411 32.500 0.112 0.000 1.292 360 K HN 0.411 nan 8.250 nan 0.000 0.470 361 L N 1.140 122.417 121.223 0.091 0.000 2.380 361 L HA 0.291 4.631 4.340 0.001 0.000 0.273 361 L C 0.959 177.865 176.870 0.059 0.000 1.138 361 L CA -0.392 54.489 54.840 0.069 0.000 0.832 361 L CB 0.604 42.705 42.059 0.069 0.000 1.124 361 L HN 0.668 nan 8.230 nan 0.000 0.454 362 G N 0.000 108.824 108.800 0.040 0.000 5.446 362 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 362 G CA 0.000 45.120 45.100 0.034 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925