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 3eck_1_D DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIL RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.013 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 5 I N 5.509 126.077 120.570 -0.004 0.000 2.452 5 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 5 I C -1.920 174.194 176.117 -0.005 0.000 1.079 5 I CA -1.583 59.708 61.300 -0.016 0.000 1.387 5 I CB 0.752 38.746 38.000 -0.009 0.000 1.404 5 I HN -0.034 nan 8.210 nan 0.000 0.522 6 P HA 0.057 nan 4.420 nan 0.000 0.274 6 P C -0.864 176.401 177.300 -0.058 0.000 1.231 6 P CA -0.622 62.453 63.100 -0.043 0.000 0.790 6 P CB 0.745 32.408 31.700 -0.061 0.000 0.951 7 K N 3.172 123.544 120.400 -0.046 0.000 2.316 7 K HA 0.264 4.583 4.320 -0.001 0.000 0.289 7 K C -2.105 174.420 176.600 -0.125 0.000 1.070 7 K CA -1.651 54.603 56.287 -0.055 0.000 0.928 7 K CB -0.336 32.160 32.500 -0.007 0.000 1.039 7 K HN 0.291 nan 8.250 nan 0.000 0.480 8 P HA -0.075 nan 4.420 nan 0.000 0.268 8 P C 0.664 177.880 177.300 -0.140 0.000 1.208 8 P CA -0.431 62.486 63.100 -0.306 0.000 0.777 8 P CB 0.780 32.055 31.700 -0.708 0.000 0.875 9 V N 1.202 121.054 119.914 -0.103 0.000 2.358 9 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 9 V C 1.254 177.336 176.094 -0.021 0.000 1.047 9 V CA 1.809 64.081 62.300 -0.048 0.000 1.035 9 V CB -1.221 30.577 31.823 -0.041 0.000 0.658 9 V HN 0.705 nan 8.190 nan 0.000 0.452 10 A N 2.362 125.163 122.820 -0.032 0.000 2.540 10 A HA 0.272 4.591 4.320 -0.001 0.000 0.239 10 A C -1.889 175.777 177.584 0.137 0.000 1.061 10 A CA -0.611 51.446 52.037 0.034 0.000 0.758 10 A CB -0.573 18.444 19.000 0.029 0.000 0.991 10 A HN 0.353 nan 8.150 nan 0.000 0.502 11 P HA 0.311 nan 4.420 nan 0.000 0.275 11 P C -0.100 177.233 177.300 0.054 0.000 1.227 11 P CA 0.067 63.214 63.100 0.079 0.000 0.781 11 P CB 0.818 32.524 31.700 0.010 0.000 0.906 12 A N 5.575 128.330 122.820 -0.107 0.000 2.483 12 A HA 0.347 4.666 4.320 -0.001 0.000 0.238 12 A C -1.852 175.514 177.584 -0.363 0.000 1.070 12 A CA -1.057 50.653 52.037 -0.546 0.000 0.770 12 A CB -1.282 17.395 19.000 -0.538 0.000 1.008 12 A HN 0.453 nan 8.150 nan 0.000 0.497 13 P HA 0.047 nan 4.420 nan 0.000 0.268 13 P C -0.763 176.392 177.300 -0.241 0.000 1.205 13 P CA -0.130 62.801 63.100 -0.281 0.000 0.771 13 P CB 0.522 32.013 31.700 -0.348 0.000 0.858 14 D N 2.903 123.208 120.400 -0.158 0.000 2.344 14 D HA 0.157 4.796 4.640 -0.001 0.000 0.253 14 D C -0.161 176.068 176.300 -0.119 0.000 1.255 14 D CA -0.120 53.795 54.000 -0.143 0.000 0.894 14 D CB -0.482 40.260 40.800 -0.097 0.000 1.067 14 D HN 0.200 nan 8.370 nan 0.000 0.492 15 I N 4.934 125.395 120.570 -0.181 0.000 2.395 15 I HA 0.053 4.222 4.170 -0.001 0.000 0.289 15 I C 1.614 177.647 176.117 -0.141 0.000 1.023 15 I CA -0.603 60.612 61.300 -0.142 0.000 1.350 15 I CB 1.626 39.463 38.000 -0.273 0.000 1.409 15 I HN 0.323 nan 8.210 nan 0.000 0.507 16 L N 6.035 127.225 121.223 -0.054 0.000 2.102 16 L HA 0.135 4.474 4.340 -0.001 0.000 0.202 16 L C 0.650 177.506 176.870 -0.025 0.000 1.076 16 L CA 0.788 55.609 54.840 -0.032 0.000 0.761 16 L CB -0.146 41.914 42.059 0.002 0.000 0.921 16 L HN 0.705 nan 8.230 nan 0.000 0.444 17 R N -3.024 117.486 120.500 0.016 0.000 3.033 17 R HA 0.228 4.567 4.340 -0.001 0.000 0.284 17 R C -1.390 174.975 176.300 0.107 0.000 0.997 17 R CA -1.021 55.106 56.100 0.046 0.000 0.851 17 R CB 0.096 30.392 30.300 -0.007 0.000 1.297 17 R HN -0.224 nan 8.270 nan 0.000 0.518 18 C N 0.923 120.222 119.300 -0.001 0.000 2.634 18 C HA 0.460 4.919 4.460 -0.001 0.000 0.417 18 C C 1.544 176.378 174.990 -0.260 0.000 1.334 18 C CA 0.889 59.687 59.018 -0.367 0.000 1.829 18 C CB 0.315 27.507 27.740 -0.913 0.000 2.665 18 C HN 0.885 nan 8.230 nan 0.000 0.614 19 A N 2.182 124.895 122.820 -0.178 0.000 1.917 19 A HA 0.515 4.835 4.320 -0.001 0.000 0.200 19 A C 0.026 177.722 177.584 0.187 0.000 1.671 19 A CA 0.355 52.420 52.037 0.047 0.000 1.034 19 A CB 0.243 19.409 19.000 0.277 0.000 1.057 19 A HN 1.110 nan 8.150 nan 0.000 0.507 20 Y N -3.147 117.199 120.300 0.076 0.000 2.677 20 Y HA 0.741 5.290 4.550 -0.001 0.000 0.334 20 Y C -0.840 175.108 175.900 0.081 0.000 1.196 20 Y CA -1.244 56.917 58.100 0.102 0.000 1.059 20 Y CB 0.582 39.150 38.460 0.180 0.000 1.315 20 Y HN 0.435 nan 8.280 nan 0.000 0.455 21 A N 1.553 124.457 122.820 0.140 0.000 2.365 21 A HA 0.623 4.942 4.320 -0.001 0.000 0.318 21 A C -1.308 176.295 177.584 0.031 0.000 1.091 21 A CA -0.776 51.180 52.037 -0.135 0.000 0.763 21 A CB 1.579 20.478 19.000 -0.169 0.000 1.248 21 A HN 0.797 nan 8.150 nan 0.000 0.442 22 E N 2.541 122.691 120.200 -0.083 0.000 2.109 22 E HA 0.531 4.880 4.350 -0.001 0.000 0.278 22 E C -1.456 175.045 176.600 -0.165 0.000 0.954 22 E CA -0.318 56.038 56.400 -0.074 0.000 0.779 22 E CB 0.602 30.290 29.700 -0.021 0.000 1.093 22 E HN 0.623 nan 8.360 nan 0.000 0.401 23 L N 4.672 125.780 121.223 -0.192 0.000 2.307 23 L HA 0.398 4.737 4.340 -0.001 0.000 0.284 23 L C -0.396 176.401 176.870 -0.123 0.000 1.023 23 L CA -1.156 53.541 54.840 -0.238 0.000 0.810 23 L CB 1.735 43.584 42.059 -0.349 0.000 1.231 23 L HN 0.362 nan 8.230 nan 0.000 0.423 24 V N 4.152 124.034 119.914 -0.053 0.000 2.530 24 V HA 0.299 4.419 4.120 -0.001 0.000 0.282 24 V C 0.215 176.384 176.094 0.126 0.000 1.048 24 V CA -0.468 61.843 62.300 0.018 0.000 0.997 24 V CB 1.458 33.288 31.823 0.013 0.000 0.987 24 V HN 0.554 nan 8.190 nan 0.000 0.477 25 V N 1.790 121.750 119.914 0.077 0.000 2.914 25 V HA 0.636 4.755 4.120 -0.001 0.000 0.314 25 V C 0.698 176.812 176.094 0.033 0.000 1.084 25 V CA 0.166 62.518 62.300 0.087 0.000 0.963 25 V CB 1.680 33.564 31.823 0.101 0.000 1.025 25 V HN 0.841 nan 8.190 nan 0.000 0.432 26 T N -2.075 112.485 114.554 0.011 0.000 3.035 26 T HA 0.131 4.480 4.350 -0.001 0.000 0.259 26 T C 0.438 175.137 174.700 -0.001 0.000 1.078 26 T CA 1.139 63.236 62.100 -0.004 0.000 1.132 26 T CB -0.053 68.801 68.868 -0.023 0.000 0.900 26 T HN 0.811 nan 8.240 nan 0.000 0.480 27 D N 0.403 120.806 120.400 0.005 0.000 2.440 27 D HA 0.258 4.897 4.640 -0.001 0.000 0.252 27 D C 0.589 176.904 176.300 0.026 0.000 1.180 27 D CA -0.565 53.440 54.000 0.009 0.000 0.894 27 D CB 1.732 42.533 40.800 0.001 0.000 1.111 27 D HN 0.042 nan 8.370 nan 0.000 0.544 28 L N 4.508 125.745 121.223 0.024 0.000 2.083 28 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 28 L C 2.173 179.069 176.870 0.043 0.000 1.083 28 L CA 2.199 57.059 54.840 0.032 0.000 0.752 28 L CB -0.350 41.719 42.059 0.017 0.000 0.899 28 L HN 0.515 nan 8.230 nan 0.000 0.433 29 A N -0.774 122.064 122.820 0.030 0.000 1.902 29 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 29 A C 2.334 179.946 177.584 0.047 0.000 1.181 29 A CA 1.904 53.960 52.037 0.031 0.000 0.623 29 A CB -0.467 18.544 19.000 0.018 0.000 0.818 29 A HN 0.465 nan 8.150 nan 0.000 0.443 30 K N -0.121 120.304 120.400 0.043 0.000 2.097 30 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 30 K C 2.358 179.015 176.600 0.094 0.000 1.050 30 K CA 1.434 57.750 56.287 0.048 0.000 0.938 30 K CB -0.185 32.326 32.500 0.018 0.000 0.718 30 K HN 0.429 nan 8.250 nan 0.000 0.442 31 S N 0.851 116.623 115.700 0.119 0.000 2.368 31 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 31 S C 1.895 176.687 174.600 0.320 0.000 1.030 31 S CA 0.985 59.330 58.200 0.243 0.000 0.999 31 S CB -0.163 63.181 63.200 0.240 0.000 0.844 31 S HN 0.295 nan 8.310 nan 0.000 0.459 32 R N 1.517 122.129 120.500 0.187 0.000 2.091 32 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 32 R C 2.170 178.541 176.300 0.118 0.000 1.136 32 R CA 1.830 58.017 56.100 0.145 0.000 0.959 32 R CB -0.458 29.884 30.300 0.069 0.000 0.856 32 R HN 0.397 nan 8.270 nan 0.000 0.437 33 N N -0.251 118.505 118.700 0.094 0.000 2.104 33 N HA -0.227 4.512 4.740 -0.001 0.000 0.190 33 N C 1.558 177.099 175.510 0.052 0.000 1.024 33 N CA 1.637 54.721 53.050 0.057 0.000 0.853 33 N CB -0.306 38.212 38.487 0.051 0.000 1.008 33 N HN 0.229 nan 8.380 nan 0.000 0.424 34 F N -0.233 119.674 119.950 -0.073 0.000 2.060 34 F HA -0.082 4.445 4.527 -0.001 0.000 0.295 34 F C 1.545 177.193 175.800 -0.253 0.000 1.120 34 F CA 1.486 59.363 58.000 -0.205 0.000 1.205 34 F CB -0.597 38.204 39.000 -0.333 0.000 0.986 34 F HN 0.088 nan 8.300 nan 0.000 0.470 35 Y N -0.915 119.394 120.300 0.015 0.000 2.395 35 Y HA -0.061 4.489 4.550 -0.001 0.000 0.293 35 Y C 2.191 177.970 175.900 -0.201 0.000 1.123 35 Y CA 1.214 59.238 58.100 -0.127 0.000 1.227 35 Y CB -0.554 37.911 38.460 0.008 0.000 1.012 35 Y HN -0.078 nan 8.280 nan 0.000 0.552 36 V N -0.842 119.072 119.914 -0.000 0.000 2.490 36 V HA -0.114 4.005 4.120 -0.001 0.000 0.238 36 V C 1.601 177.619 176.094 -0.126 0.000 1.056 36 V CA 1.452 63.707 62.300 -0.075 0.000 1.075 36 V CB -0.358 31.446 31.823 -0.031 0.000 0.746 36 V HN 0.179 nan 8.190 nan 0.000 0.479 37 D N 0.385 120.727 120.400 -0.097 0.000 2.123 37 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 37 D C 2.101 178.311 176.300 -0.149 0.000 0.976 37 D CA 1.214 55.154 54.000 -0.100 0.000 0.831 37 D CB -0.002 40.764 40.800 -0.057 0.000 0.974 37 D HN 0.291 nan 8.370 nan 0.000 0.469 38 V N 0.886 120.669 119.914 -0.217 0.000 2.300 38 V HA -0.081 4.038 4.120 -0.001 0.000 0.241 38 V C 2.470 178.358 176.094 -0.343 0.000 1.034 38 V CA 0.930 63.057 62.300 -0.289 0.000 1.021 38 V CB -0.308 31.275 31.823 -0.400 0.000 0.662 38 V HN 0.121 nan 8.190 nan 0.000 0.458 39 L N 0.271 121.224 121.223 -0.449 0.000 2.446 39 L HA 0.293 4.632 4.340 -0.001 0.000 0.219 39 L C 1.771 178.448 176.870 -0.322 0.000 1.116 39 L CA 0.925 55.519 54.840 -0.410 0.000 0.844 39 L CB -0.459 41.301 42.059 -0.498 0.000 0.970 39 L HN 0.631 nan 8.230 nan 0.000 0.457 40 G N 0.773 109.398 108.800 -0.291 0.000 2.143 40 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 40 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 40 G C 0.290 174.927 174.900 -0.439 0.000 0.991 40 G CA -0.131 44.778 45.100 -0.319 0.000 0.689 40 G HN 0.211 nan 8.290 nan 0.000 0.522 41 L N 0.872 121.890 121.223 -0.341 0.000 2.482 41 L HA 0.289 4.628 4.340 -0.001 0.000 0.273 41 L C 0.990 177.639 176.870 -0.369 0.000 1.228 41 L CA -0.413 54.243 54.840 -0.308 0.000 0.827 41 L CB 0.330 42.274 42.059 -0.192 0.000 1.099 41 L HN 0.200 nan 8.230 nan 0.000 0.494 42 H N 1.194 120.258 119.070 -0.010 0.000 2.467 42 H HA 0.230 4.785 4.556 -0.001 0.000 0.326 42 H C -0.616 174.715 175.328 0.006 0.000 1.094 42 H CA -0.674 55.381 56.048 0.012 0.000 1.253 42 H CB 1.639 31.423 29.762 0.036 0.000 1.439 42 H HN 0.199 nan 8.280 nan 0.000 0.479 43 V N 3.473 123.442 119.914 0.091 0.000 2.439 43 V HA -0.048 4.071 4.120 -0.001 0.000 0.271 43 V C 1.065 177.194 176.094 0.058 0.000 1.040 43 V CA 0.283 62.619 62.300 0.060 0.000 1.002 43 V CB 1.071 32.911 31.823 0.030 0.000 1.000 43 V HN 0.835 nan 8.190 nan 0.000 0.477 44 S N 3.454 119.179 115.700 0.040 0.000 2.470 44 S HA 0.164 4.633 4.470 -0.001 0.000 0.222 44 S C -0.121 174.529 174.600 0.084 0.000 1.024 44 S CA 0.486 58.651 58.200 -0.058 0.000 0.931 44 S CB 0.086 63.056 63.200 -0.383 0.000 0.791 44 S HN 0.746 nan 8.310 nan 0.000 0.513 45 Y N 1.037 121.350 120.300 0.021 0.000 2.573 45 Y HA 0.409 4.959 4.550 -0.001 0.000 0.328 45 Y C -1.909 174.077 175.900 0.145 0.000 1.170 45 Y CA -1.119 57.006 58.100 0.042 0.000 1.078 45 Y CB 0.789 39.199 38.460 -0.083 0.000 1.341 45 Y HN 0.183 nan 8.280 nan 0.000 0.459 46 E N 3.134 122.931 120.200 -0.672 0.000 2.392 46 E HA 0.623 4.972 4.350 -0.001 0.000 0.279 46 E C -2.008 174.270 176.600 -0.536 0.000 0.964 46 E CA -0.897 55.282 56.400 -0.369 0.000 0.777 46 E CB 3.092 32.710 29.700 -0.137 0.000 1.249 46 E HN 0.491 nan 8.360 nan 0.000 0.449 47 D N 0.260 120.550 120.400 -0.184 0.000 2.958 47 D HA 0.077 4.717 4.640 -0.001 0.000 0.306 47 D C 0.636 176.924 176.300 -0.019 0.000 1.226 47 D CA -0.546 53.397 54.000 -0.095 0.000 1.032 47 D CB -0.008 40.798 40.800 0.009 0.000 1.400 47 D HN 0.443 nan 8.370 nan 0.000 0.587 48 E N -0.251 119.951 120.200 0.004 0.000 2.418 48 E HA -0.057 4.293 4.350 -0.001 0.000 0.197 48 E C 0.158 176.770 176.600 0.020 0.000 1.026 48 E CA 0.705 57.110 56.400 0.008 0.000 0.862 48 E CB -0.357 29.349 29.700 0.010 0.000 0.799 48 E HN 0.386 nan 8.360 nan 0.000 0.518 49 N N 0.141 118.864 118.700 0.038 0.000 2.397 49 N HA 0.082 4.821 4.740 -0.001 0.000 0.190 49 N C 0.081 175.610 175.510 0.030 0.000 1.099 49 N CA 0.233 53.306 53.050 0.038 0.000 0.876 49 N CB 0.859 39.378 38.487 0.053 0.000 1.143 49 N HN 0.184 nan 8.380 nan 0.000 0.468 50 Q N 0.172 120.005 119.800 0.056 0.000 2.416 50 Q HA 0.563 4.902 4.340 -0.001 0.000 0.281 50 Q C -1.241 174.780 176.000 0.035 0.000 1.067 50 Q CA -0.467 55.343 55.803 0.013 0.000 0.809 50 Q CB 3.074 31.845 28.738 0.055 0.000 1.418 50 Q HN 0.004 nan 8.270 nan 0.000 0.411 51 I N 1.530 122.051 120.570 -0.082 0.000 2.466 51 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 51 I C -1.369 174.662 176.117 -0.142 0.000 1.026 51 I CA -0.704 60.583 61.300 -0.021 0.000 1.078 51 I CB 1.290 39.273 38.000 -0.030 0.000 1.249 51 I HN 0.517 nan 8.210 nan 0.000 0.429 52 Y N 6.522 126.811 120.300 -0.018 0.000 2.331 52 Y HA 0.641 5.191 4.550 -0.001 0.000 0.338 52 Y C -0.309 175.570 175.900 -0.034 0.000 0.976 52 Y CA -0.593 57.474 58.100 -0.055 0.000 1.137 52 Y CB 1.348 39.839 38.460 0.051 0.000 1.172 52 Y HN 0.287 nan 8.280 nan 0.000 0.478 53 L N 4.957 126.223 121.223 0.072 0.000 2.370 53 L HA 0.733 5.072 4.340 -0.001 0.000 0.266 53 L C -0.594 176.347 176.870 0.118 0.000 1.002 53 L CA -1.110 53.767 54.840 0.062 0.000 0.818 53 L CB 2.522 44.572 42.059 -0.016 0.000 1.325 53 L HN 0.629 nan 8.230 nan 0.000 0.418 54 R N 0.101 120.671 120.500 0.117 0.000 2.808 54 R HA 0.733 5.073 4.340 -0.001 0.000 0.272 54 R C -0.768 175.643 176.300 0.185 0.000 0.995 54 R CA -0.702 55.483 56.100 0.142 0.000 0.917 54 R CB 1.832 32.175 30.300 0.072 0.000 1.217 54 R HN 0.635 nan 8.270 nan 0.000 0.471 55 S N 0.656 116.480 115.700 0.206 0.000 2.655 55 S HA 0.157 4.626 4.470 -0.001 0.000 0.265 55 S C 0.645 175.403 174.600 0.262 0.000 1.240 55 S CA -0.734 57.611 58.200 0.241 0.000 0.986 55 S CB 0.351 63.718 63.200 0.278 0.000 0.985 55 S HN 0.595 nan 8.310 nan 0.000 0.562 56 F N 1.219 121.234 119.950 0.109 0.000 2.171 56 F HA 0.025 4.551 4.527 -0.001 0.000 0.300 56 F C 2.094 177.918 175.800 0.039 0.000 1.090 56 F CA 1.631 59.650 58.000 0.031 0.000 1.293 56 F CB -0.296 38.758 39.000 0.090 0.000 1.013 56 F HN 0.737 nan 8.300 nan 0.000 0.486 57 E N -0.528 119.752 120.200 0.134 0.000 2.481 57 E HA -0.005 4.345 4.350 -0.001 0.000 0.198 57 E C 0.130 176.754 176.600 0.040 0.000 1.027 57 E CA -0.162 56.277 56.400 0.064 0.000 0.900 57 E CB 0.145 29.948 29.700 0.172 0.000 0.993 57 E HN 0.171 nan 8.360 nan 0.000 0.482 58 E N 0.460 120.680 120.200 0.033 0.000 2.331 58 E HA 0.034 4.383 4.350 -0.001 0.000 0.272 58 E C 0.015 176.617 176.600 0.004 0.000 1.036 58 E CA -0.201 56.200 56.400 0.001 0.000 0.864 58 E CB 0.442 30.131 29.700 -0.018 0.000 1.035 58 E HN 0.133 nan 8.360 nan 0.000 0.408 59 F N 4.119 123.991 119.950 -0.129 0.000 2.752 59 F HA 0.329 4.855 4.527 -0.001 0.000 0.310 59 F C 0.617 176.299 175.800 -0.197 0.000 1.097 59 F CA -0.657 57.236 58.000 -0.178 0.000 1.238 59 F CB -0.527 38.322 39.000 -0.251 0.000 1.061 59 F HN 0.382 nan 8.300 nan 0.000 0.591 60 I N -0.401 119.595 120.570 -0.957 0.000 3.138 60 I HA 0.083 4.252 4.170 -0.001 0.000 0.288 60 I C 2.091 178.060 176.117 -0.246 0.000 1.148 60 I CA -0.293 60.659 61.300 -0.579 0.000 1.315 60 I CB 0.265 37.929 38.000 -0.559 0.000 1.426 60 I HN 0.158 nan 8.210 nan 0.000 0.615 61 H N 2.112 121.012 119.070 -0.283 0.000 2.387 61 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 61 H C -0.163 175.124 175.328 -0.069 0.000 1.090 61 H CA 1.935 57.884 56.048 -0.165 0.000 1.332 61 H CB 0.161 29.828 29.762 -0.159 0.000 1.386 61 H HN 0.816 nan 8.280 nan 0.000 0.516 62 H N -2.929 116.116 119.070 -0.041 0.000 3.037 62 H HA 0.156 4.712 4.556 -0.001 0.000 0.336 62 H C -0.737 174.601 175.328 0.017 0.000 1.323 62 H CA -0.605 55.425 56.048 -0.029 0.000 1.159 62 H CB 0.481 30.276 29.762 0.055 0.000 1.882 62 H HN 0.035 nan 8.280 nan 0.000 0.535 63 N N -0.157 118.694 118.700 0.251 0.000 2.250 63 N HA 0.188 4.927 4.740 -0.001 0.000 0.190 63 N C -0.650 175.087 175.510 0.377 0.000 1.116 63 N CA 0.009 53.240 53.050 0.303 0.000 0.881 63 N CB 1.037 39.718 38.487 0.325 0.000 1.006 63 N HN 0.251 nan 8.380 nan 0.000 0.491 64 L N 0.837 122.240 121.223 0.301 0.000 2.543 64 L HA 0.468 4.807 4.340 -0.001 0.000 0.265 64 L C -1.775 175.030 176.870 -0.107 0.000 0.945 64 L CA -0.782 54.141 54.840 0.139 0.000 0.869 64 L CB 1.949 44.072 42.059 0.107 0.000 1.294 64 L HN -0.296 nan 8.230 nan 0.000 0.405 65 V N 5.818 125.601 119.914 -0.218 0.000 2.409 65 V HA 0.492 4.612 4.120 -0.001 0.000 0.291 65 V C -0.225 175.651 176.094 -0.362 0.000 1.020 65 V CA -0.559 61.429 62.300 -0.520 0.000 0.848 65 V CB 1.589 32.967 31.823 -0.742 0.000 0.990 65 V HN 0.575 nan 8.190 nan 0.000 0.430 66 L N 4.418 125.428 121.223 -0.355 0.000 2.257 66 L HA 0.563 4.903 4.340 -0.001 0.000 0.290 66 L C 0.137 176.891 176.870 -0.193 0.000 1.044 66 L CA -0.026 54.676 54.840 -0.230 0.000 0.810 66 L CB 1.361 43.316 42.059 -0.173 0.000 1.193 66 L HN 0.571 nan 8.230 nan 0.000 0.425 67 T N 2.911 117.384 114.554 -0.134 0.000 2.786 67 T HA 0.200 4.550 4.350 -0.001 0.000 0.283 67 T C -0.111 174.567 174.700 -0.035 0.000 0.992 67 T CA -0.639 61.407 62.100 -0.089 0.000 0.954 67 T CB 1.600 70.416 68.868 -0.085 0.000 0.934 67 T HN 0.420 nan 8.240 nan 0.000 0.440 68 K N 2.311 122.700 120.400 -0.017 0.000 2.448 68 K HA 0.475 4.794 4.320 -0.001 0.000 0.278 68 K C 0.237 176.837 176.600 0.000 0.000 1.009 68 K CA -0.021 56.266 56.287 -0.001 0.000 0.995 68 K CB 0.114 32.617 32.500 0.004 0.000 0.917 68 K HN 0.839 nan 8.250 nan 0.000 0.481 69 G N 3.206 112.007 108.800 0.003 0.000 2.608 69 G HA2 0.275 4.234 3.960 -0.001 0.000 0.291 69 G HA3 0.275 4.234 3.960 -0.001 0.000 0.291 69 G C -2.486 172.413 174.900 -0.001 0.000 1.425 69 G CA -0.915 44.186 45.100 0.001 0.000 0.787 69 G HN 0.445 nan 8.290 nan 0.000 0.484 70 P HA 0.098 nan 4.420 nan 0.000 0.222 70 P C 0.276 177.568 177.300 -0.013 0.000 1.153 70 P CA 0.632 63.727 63.100 -0.009 0.000 0.798 70 P CB 0.547 32.242 31.700 -0.009 0.000 0.796 71 V N 0.601 120.508 119.914 -0.011 0.000 2.443 71 V HA 0.529 4.648 4.120 -0.001 0.000 0.293 71 V C 0.146 176.239 176.094 -0.001 0.000 1.021 71 V CA -1.461 60.829 62.300 -0.016 0.000 0.848 71 V CB 1.264 33.075 31.823 -0.020 0.000 0.998 71 V HN 0.090 nan 8.190 nan 0.000 0.424 72 A N 4.038 126.852 122.820 -0.009 0.000 2.520 72 A HA 0.757 5.077 4.320 -0.001 0.000 0.245 72 A C 0.471 178.116 177.584 0.103 0.000 1.072 72 A CA 0.823 52.882 52.037 0.037 0.000 0.761 72 A CB 0.103 19.030 19.000 -0.122 0.000 1.004 72 A HN 1.905 nan 8.150 nan 0.000 0.499 73 A N 1.828 124.776 122.820 0.212 0.000 2.567 73 A HA 0.527 4.846 4.320 -0.001 0.000 0.291 73 A C -0.977 176.609 177.584 0.003 0.000 1.048 73 A CA -0.650 51.463 52.037 0.126 0.000 0.661 73 A CB 0.258 19.268 19.000 0.016 0.000 1.288 73 A HN 1.919 nan 8.150 nan 0.000 0.424 74 L N 1.026 122.208 121.223 -0.068 0.000 2.418 74 L HA 0.441 4.780 4.340 -0.001 0.000 0.274 74 L C 1.150 177.946 176.870 -0.123 0.000 1.135 74 L CA 0.699 55.450 54.840 -0.149 0.000 0.870 74 L CB 0.414 42.395 42.059 -0.129 0.000 1.154 74 L HN 0.870 nan 8.230 nan 0.000 0.462 75 K N 3.972 124.287 120.400 -0.141 0.000 2.202 75 K HA 0.440 4.759 4.320 -0.001 0.000 0.201 75 K C -0.131 176.370 176.600 -0.164 0.000 1.051 75 K CA 0.707 56.919 56.287 -0.125 0.000 0.977 75 K CB 0.321 32.763 32.500 -0.097 0.000 0.792 75 K HN 0.770 nan 8.250 nan 0.000 0.469 76 A N 0.696 123.386 122.820 -0.217 0.000 2.555 76 A HA 0.454 4.774 4.320 -0.001 0.000 0.297 76 A C -1.446 175.864 177.584 -0.458 0.000 1.060 76 A CA -0.747 51.114 52.037 -0.293 0.000 0.710 76 A CB 1.101 19.916 19.000 -0.308 0.000 1.282 76 A HN 0.139 nan 8.150 nan 0.000 0.399 77 M N 1.958 121.228 119.600 -0.550 0.000 2.180 77 M HA 0.568 5.048 4.480 -0.001 0.000 0.350 77 M C 0.178 175.918 176.300 -0.934 0.000 1.125 77 M CA -0.093 54.594 55.300 -1.021 0.000 1.031 77 M CB 1.656 33.518 32.600 -1.230 0.000 1.623 77 M HN 0.937 nan 8.290 nan 0.000 0.451 78 A N 4.218 126.450 122.820 -0.980 0.000 2.331 78 A HA 0.847 5.167 4.320 -0.001 0.000 0.320 78 A C -1.387 175.818 177.584 -0.632 0.000 1.138 78 A CA -0.489 51.102 52.037 -0.743 0.000 0.790 78 A CB 0.589 18.991 19.000 -0.998 0.000 1.206 78 A HN 0.730 nan 8.150 nan 0.000 0.470 79 F N 1.073 120.859 119.950 -0.273 0.000 2.469 79 F HA 0.557 5.083 4.527 -0.001 0.000 0.332 79 F C 0.765 176.384 175.800 -0.302 0.000 1.103 79 F CA -0.437 57.444 58.000 -0.198 0.000 0.979 79 F CB 1.790 40.669 39.000 -0.203 0.000 1.137 79 F HN 0.637 nan 8.300 nan 0.000 0.463 80 R N 2.464 122.819 120.500 -0.243 0.000 2.390 80 R HA 0.630 4.969 4.340 -0.001 0.000 0.291 80 R C -0.818 175.377 176.300 -0.175 0.000 1.070 80 R CA -0.522 55.206 56.100 -0.620 0.000 1.014 80 R CB 0.983 30.958 30.300 -0.541 0.000 1.007 80 R HN 0.643 nan 8.270 nan 0.000 0.466 81 V N 1.625 121.479 119.914 -0.100 0.000 3.093 81 V HA 0.433 4.553 4.120 -0.001 0.000 0.320 81 V C 1.127 177.306 176.094 0.141 0.000 1.093 81 V CA -0.786 61.546 62.300 0.053 0.000 1.016 81 V CB 1.785 33.667 31.823 0.099 0.000 1.096 81 V HN 0.917 nan 8.190 nan 0.000 0.452 82 R N 0.539 121.087 120.500 0.080 0.000 2.115 82 R HA 0.084 4.423 4.340 -0.001 0.000 0.226 82 R C 0.773 177.073 176.300 0.000 0.000 1.100 82 R CA 1.470 57.626 56.100 0.092 0.000 0.980 82 R CB 0.006 30.313 30.300 0.012 0.000 0.875 82 R HN 1.047 nan 8.270 nan 0.000 0.445 83 T N -4.644 109.811 114.554 -0.164 0.000 2.883 83 T HA 0.368 4.717 4.350 -0.001 0.000 0.301 83 T C -2.437 172.008 174.700 -0.426 0.000 1.158 83 T CA -1.997 59.783 62.100 -0.534 0.000 1.007 83 T CB 2.219 70.903 68.868 -0.306 0.000 1.186 83 T HN -0.258 nan 8.240 nan 0.000 0.499 84 P HA -0.078 nan 4.420 nan 0.000 0.216 84 P C 1.059 178.334 177.300 -0.041 0.000 1.150 84 P CA 1.151 64.172 63.100 -0.131 0.000 0.843 84 P CB 0.064 31.698 31.700 -0.111 0.000 0.787 85 E N -0.728 119.419 120.200 -0.088 0.000 2.204 85 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 85 E C 1.616 178.202 176.600 -0.023 0.000 0.990 85 E CA 0.900 57.275 56.400 -0.042 0.000 0.821 85 E CB -0.911 28.755 29.700 -0.057 0.000 0.750 85 E HN 0.340 nan 8.360 nan 0.000 0.477 86 D N -0.287 120.093 120.400 -0.033 0.000 2.264 86 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 86 D C 1.706 178.016 176.300 0.017 0.000 0.966 86 D CA 0.584 54.569 54.000 -0.024 0.000 0.864 86 D CB 0.275 41.057 40.800 -0.030 0.000 0.933 86 D HN 0.094 nan 8.370 nan 0.000 0.499 87 V N 1.693 121.656 119.914 0.081 0.000 2.307 87 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 87 V C 2.016 178.173 176.094 0.104 0.000 1.045 87 V CA 1.509 63.893 62.300 0.140 0.000 1.024 87 V CB -0.346 31.603 31.823 0.210 0.000 0.651 87 V HN 0.060 nan 8.190 nan 0.000 0.449 88 D N 0.337 120.783 120.400 0.076 0.000 2.123 88 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 88 D C 2.209 178.541 176.300 0.053 0.000 0.992 88 D CA 1.349 55.388 54.000 0.065 0.000 0.833 88 D CB -0.196 40.630 40.800 0.044 0.000 0.954 88 D HN 0.446 nan 8.370 nan 0.000 0.455 89 K N 0.784 121.196 120.400 0.021 0.000 2.063 89 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 89 K C 2.210 178.814 176.600 0.007 0.000 1.048 89 K CA 1.183 57.471 56.287 0.003 0.000 0.928 89 K CB -0.107 32.366 32.500 -0.044 0.000 0.713 89 K HN 0.027 nan 8.250 nan 0.000 0.442 90 A N 1.475 124.269 122.820 -0.043 0.000 1.908 90 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 90 A C 2.098 179.797 177.584 0.191 0.000 1.181 90 A CA 1.821 53.821 52.037 -0.062 0.000 0.627 90 A CB -0.501 18.329 19.000 -0.282 0.000 0.818 90 A HN 0.414 nan 8.150 nan 0.000 0.445 91 E N -0.272 120.027 120.200 0.165 0.000 2.051 91 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 91 E C 2.154 178.862 176.600 0.179 0.000 0.991 91 E CA 1.121 57.636 56.400 0.192 0.000 0.799 91 E CB -0.276 29.513 29.700 0.149 0.000 0.748 91 E HN 0.540 nan 8.360 nan 0.000 0.449 92 A N 0.082 122.982 122.820 0.133 0.000 1.902 92 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 92 A C 2.045 179.692 177.584 0.104 0.000 1.181 92 A CA 1.519 53.615 52.037 0.100 0.000 0.623 92 A CB -0.929 18.114 19.000 0.071 0.000 0.818 92 A HN 0.561 nan 8.150 nan 0.000 0.443 93 Y N -1.249 119.037 120.300 -0.024 0.000 2.114 93 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 93 Y C 2.204 178.008 175.900 -0.159 0.000 1.143 93 Y CA 2.165 60.188 58.100 -0.128 0.000 1.135 93 Y CB -0.372 37.950 38.460 -0.230 0.000 0.980 93 Y HN 0.381 nan 8.280 nan 0.000 0.499 94 Y N 0.097 120.516 120.300 0.200 0.000 2.373 94 Y HA -0.195 4.354 4.550 -0.001 0.000 0.293 94 Y C 2.521 178.451 175.900 0.049 0.000 1.129 94 Y CA 1.533 59.715 58.100 0.136 0.000 1.226 94 Y CB -0.410 38.163 38.460 0.188 0.000 1.000 94 Y HN 0.216 nan 8.280 nan 0.000 0.549 95 Q N -0.051 119.851 119.800 0.170 0.000 2.079 95 Q HA -0.241 4.098 4.340 -0.001 0.000 0.200 95 Q C 2.144 178.154 176.000 0.015 0.000 0.974 95 Q CA 1.606 57.462 55.803 0.089 0.000 0.840 95 Q CB -0.128 28.660 28.738 0.082 0.000 0.898 95 Q HN 0.550 nan 8.270 nan 0.000 0.430 96 E N 0.775 120.952 120.200 -0.039 0.000 2.118 96 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 96 E C 1.693 178.218 176.600 -0.126 0.000 0.992 96 E CA 0.674 57.015 56.400 -0.099 0.000 0.804 96 E CB -0.005 29.599 29.700 -0.161 0.000 0.741 96 E HN 0.318 nan 8.360 nan 0.000 0.458 97 L N -0.367 120.762 121.223 -0.157 0.000 2.549 97 L HA 0.021 4.360 4.340 -0.001 0.000 0.229 97 L C 1.456 178.295 176.870 -0.052 0.000 1.158 97 L CA 0.577 55.337 54.840 -0.134 0.000 0.842 97 L CB -0.210 41.755 42.059 -0.156 0.000 0.952 97 L HN 0.478 nan 8.230 nan 0.000 0.452 98 G N -0.839 107.951 108.800 -0.017 0.000 2.147 98 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 98 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 98 G C 0.202 175.117 174.900 0.025 0.000 1.005 98 G CA 0.021 45.121 45.100 0.000 0.000 0.713 98 G HN 0.340 nan 8.290 nan 0.000 0.515 99 C N 0.081 119.425 119.300 0.073 0.000 2.459 99 C HA 0.634 5.094 4.460 -0.001 0.000 0.374 99 C C 1.346 176.385 174.990 0.081 0.000 1.241 99 C CA -0.840 58.233 59.018 0.090 0.000 2.352 99 C CB 0.950 28.808 27.740 0.197 0.000 2.490 99 C HN 0.644 nan 8.230 nan 0.000 0.583 100 R N 1.524 122.053 120.500 0.047 0.000 2.489 100 R HA 0.342 4.681 4.340 -0.001 0.000 0.287 100 R C 0.131 176.466 176.300 0.060 0.000 1.053 100 R CA 0.579 56.706 56.100 0.045 0.000 1.036 100 R CB 0.399 30.711 30.300 0.020 0.000 0.966 100 R HN 0.982 nan 8.270 nan 0.000 0.432 101 T N 0.433 115.037 114.554 0.082 0.000 2.907 101 T HA 0.404 4.754 4.350 -0.001 0.000 0.292 101 T C -0.810 173.967 174.700 0.128 0.000 1.043 101 T CA -0.960 61.204 62.100 0.107 0.000 1.003 101 T CB 2.013 70.966 68.868 0.141 0.000 1.084 101 T HN 0.650 nan 8.240 nan 0.000 0.483 102 E N 0.707 121.016 120.200 0.182 0.000 2.260 102 E HA 0.503 4.852 4.350 -0.001 0.000 0.266 102 E C -1.239 175.575 176.600 0.357 0.000 0.887 102 E CA -0.804 55.750 56.400 0.257 0.000 0.777 102 E CB 1.761 31.660 29.700 0.333 0.000 1.205 102 E HN 0.611 nan 8.360 nan 0.000 0.414 103 R N 3.192 123.830 120.500 0.228 0.000 2.393 103 R HA 0.443 4.782 4.340 -0.001 0.000 0.310 103 R C -1.057 175.270 176.300 0.046 0.000 0.968 103 R CA -0.371 55.845 56.100 0.194 0.000 0.867 103 R CB 0.967 31.352 30.300 0.141 0.000 1.124 103 R HN 0.434 nan 8.270 nan 0.000 0.450 104 R N 4.141 124.621 120.500 -0.033 0.000 2.473 104 R HA 0.184 4.524 4.340 -0.001 0.000 0.303 104 R C 0.028 176.279 176.300 -0.082 0.000 1.002 104 R CA -0.901 55.067 56.100 -0.221 0.000 0.884 104 R CB 1.587 31.463 30.300 -0.707 0.000 1.173 104 R HN 0.463 nan 8.270 nan 0.000 0.464 105 K N 0.661 121.036 120.400 -0.042 0.000 2.211 105 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 105 K C 0.610 177.203 176.600 -0.012 0.000 1.047 105 K CA 1.346 57.633 56.287 0.001 0.000 0.935 105 K CB 0.200 32.701 32.500 0.003 0.000 0.728 105 K HN 0.468 nan 8.250 nan 0.000 0.452 106 D N -0.445 119.917 120.400 -0.063 0.000 2.363 106 D HA 0.166 4.805 4.640 -0.001 0.000 0.214 106 D C 0.485 176.736 176.300 -0.081 0.000 1.093 106 D CA 0.596 54.555 54.000 -0.068 0.000 0.837 106 D CB 0.439 41.190 40.800 -0.083 0.000 0.948 106 D HN 0.223 nan 8.370 nan 0.000 0.507 107 G N 0.479 109.231 108.800 -0.081 0.000 2.781 107 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.683 107 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.683 107 G C 0.020 174.841 174.900 -0.131 0.000 1.390 107 G CA -0.702 44.384 45.100 -0.024 0.000 0.850 107 G HN 0.165 nan 8.290 nan 0.000 0.557 108 F N 0.029 119.998 119.950 0.033 0.000 2.582 108 F HA 0.385 4.912 4.527 -0.001 0.000 0.290 108 F C 1.723 177.541 175.800 0.031 0.000 1.115 108 F CA 1.077 59.100 58.000 0.038 0.000 1.445 108 F CB 0.591 39.628 39.000 0.062 0.000 1.126 108 F HN 0.700 nan 8.300 nan 0.000 0.574 109 V N -2.504 117.533 119.914 0.205 0.000 3.074 109 V HA 0.478 4.598 4.120 -0.001 0.000 0.314 109 V C -0.386 175.725 176.094 0.029 0.000 1.117 109 V CA -1.763 60.629 62.300 0.153 0.000 1.014 109 V CB 1.503 33.410 31.823 0.140 0.000 1.057 109 V HN -0.122 nan 8.190 nan 0.000 0.438 110 K N 0.872 121.241 120.400 -0.052 0.000 2.414 110 K HA 0.466 4.785 4.320 -0.001 0.000 0.272 110 K C 1.181 177.440 176.600 -0.568 0.000 0.993 110 K CA 0.840 56.850 56.287 -0.462 0.000 0.964 110 K CB 0.460 32.413 32.500 -0.911 0.000 0.925 110 K HN 1.642 nan 8.250 nan 0.000 0.487 111 G N 1.359 109.738 108.800 -0.701 0.000 2.184 111 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.264 111 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.264 111 G C 0.002 174.664 174.900 -0.396 0.000 0.975 111 G CA -0.118 44.501 45.100 -0.801 0.000 0.642 111 G HN 0.420 nan 8.290 nan 0.000 0.536 112 I N 0.767 121.164 120.570 -0.287 0.000 2.509 112 I HA 0.591 4.761 4.170 -0.001 0.000 0.293 112 I C 1.186 177.237 176.117 -0.109 0.000 1.020 112 I CA -0.035 61.109 61.300 -0.260 0.000 1.088 112 I CB 1.146 38.944 38.000 -0.337 0.000 1.267 112 I HN 0.106 nan 8.210 nan 0.000 0.430 113 G N 3.659 112.448 108.800 -0.019 0.000 2.975 113 G HA2 0.052 4.011 3.960 -0.001 0.000 0.159 113 G HA3 0.052 4.011 3.960 -0.001 0.000 0.159 113 G C -0.423 174.544 174.900 0.113 0.000 1.525 113 G CA -0.111 45.013 45.100 0.039 0.000 1.075 113 G HN 0.569 nan 8.290 nan 0.000 0.574 114 D N 0.757 121.247 120.400 0.150 0.000 2.581 114 D HA 0.392 5.032 4.640 -0.001 0.000 0.238 114 D C 0.102 176.571 176.300 0.280 0.000 1.145 114 D CA 0.883 54.990 54.000 0.178 0.000 0.866 114 D CB 0.214 41.118 40.800 0.175 0.000 1.151 114 D HN 0.547 nan 8.370 nan 0.000 0.500 115 A N 3.584 126.580 122.820 0.294 0.000 2.515 115 A HA 0.621 4.940 4.320 -0.001 0.000 0.298 115 A C -1.646 176.228 177.584 0.484 0.000 1.059 115 A CA -0.851 51.450 52.037 0.439 0.000 0.698 115 A CB 1.457 20.767 19.000 0.516 0.000 1.289 115 A HN 0.542 nan 8.150 nan 0.000 0.404 116 L N 1.419 122.920 121.223 0.463 0.000 2.325 116 L HA 0.694 5.033 4.340 -0.001 0.000 0.281 116 L C -0.211 176.836 176.870 0.296 0.000 1.004 116 L CA -0.112 54.974 54.840 0.410 0.000 0.823 116 L CB 1.286 43.565 42.059 0.366 0.000 1.236 116 L HN 0.760 nan 8.230 nan 0.000 0.415 117 R N 3.929 124.516 120.500 0.146 0.000 2.532 117 R HA 0.829 5.168 4.340 -0.001 0.000 0.295 117 R C -1.187 175.107 176.300 -0.010 0.000 0.968 117 R CA -0.815 55.215 56.100 -0.115 0.000 0.916 117 R CB 2.153 32.096 30.300 -0.594 0.000 1.124 117 R HN 0.575 nan 8.270 nan 0.000 0.463 118 V N -1.374 118.511 119.914 -0.049 0.000 2.962 118 V HA 0.462 4.582 4.120 -0.001 0.000 0.313 118 V C -0.645 175.394 176.094 -0.090 0.000 1.099 118 V CA -1.073 61.180 62.300 -0.079 0.000 0.971 118 V CB 2.233 33.892 31.823 -0.275 0.000 1.028 118 V HN 0.728 nan 8.190 nan 0.000 0.430 119 E N 3.400 123.560 120.200 -0.066 0.000 2.001 119 E HA 0.260 4.609 4.350 -0.001 0.000 0.279 119 E C -0.705 175.852 176.600 -0.073 0.000 1.045 119 E CA -0.449 55.905 56.400 -0.076 0.000 0.833 119 E CB 0.800 30.463 29.700 -0.063 0.000 1.077 119 E HN 0.918 nan 8.360 nan 0.000 0.397 120 D N 3.338 123.668 120.400 -0.116 0.000 2.384 120 D HA 0.038 4.677 4.640 -0.001 0.000 0.244 120 D C -1.736 174.481 176.300 -0.138 0.000 1.251 120 D CA -1.983 51.969 54.000 -0.081 0.000 0.961 120 D CB 0.677 41.362 40.800 -0.191 0.000 1.116 120 D HN 0.027 nan 8.370 nan 0.000 0.484 121 P HA 0.004 nan 4.420 nan 0.000 0.225 121 P C 0.941 178.090 177.300 -0.252 0.000 1.148 121 P CA 0.982 63.898 63.100 -0.307 0.000 0.779 121 P CB 0.072 31.464 31.700 -0.513 0.000 0.780 122 L N -2.945 118.148 121.223 -0.217 0.000 2.607 122 L HA 0.326 4.665 4.340 -0.001 0.000 0.228 122 L C 1.420 178.243 176.870 -0.079 0.000 1.123 122 L CA 0.539 55.360 54.840 -0.031 0.000 0.890 122 L CB -0.691 41.479 42.059 0.185 0.000 1.103 122 L HN 0.095 nan 8.230 nan 0.000 0.468 123 G N -0.038 108.670 108.800 -0.153 0.000 2.141 123 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.242 123 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.242 123 G C 0.010 174.679 174.900 -0.385 0.000 0.982 123 G CA -0.444 44.494 45.100 -0.269 0.000 0.662 123 G HN 0.173 nan 8.290 nan 0.000 0.527 124 F N 1.755 121.588 119.950 -0.196 0.000 2.385 124 F HA 0.510 5.036 4.527 -0.001 0.000 0.336 124 F C -1.550 174.150 175.800 -0.165 0.000 1.100 124 F CA -2.307 55.589 58.000 -0.174 0.000 1.116 124 F CB 1.612 40.510 39.000 -0.171 0.000 1.166 124 F HN -0.137 nan 8.300 nan 0.000 0.511 125 P HA 0.079 nan 4.420 nan 0.000 0.274 125 P C -1.287 176.073 177.300 0.100 0.000 1.470 125 P CA -0.037 63.060 63.100 -0.005 0.000 1.001 125 P CB -0.025 31.623 31.700 -0.086 0.000 1.332 126 Y N 1.400 121.624 120.300 -0.127 0.000 2.310 126 Y HA 0.384 4.933 4.550 -0.001 0.000 0.326 126 Y C 1.075 176.779 175.900 -0.326 0.000 1.151 126 Y CA -1.295 56.679 58.100 -0.210 0.000 1.195 126 Y CB 1.205 39.595 38.460 -0.118 0.000 1.210 126 Y HN 0.387 nan 8.280 nan 0.000 0.483 127 E N 2.569 122.564 120.200 -0.341 0.000 2.212 127 E HA 0.539 4.888 4.350 -0.001 0.000 0.268 127 E C -1.959 174.399 176.600 -0.404 0.000 0.902 127 E CA -0.549 55.694 56.400 -0.262 0.000 0.779 127 E CB 1.035 30.616 29.700 -0.198 0.000 1.172 127 E HN 0.393 nan 8.360 nan 0.000 0.409 128 F N 4.485 124.579 119.950 0.240 0.000 2.507 128 F HA 0.518 5.044 4.527 -0.001 0.000 0.325 128 F C -0.527 175.480 175.800 0.345 0.000 1.116 128 F CA -0.777 57.371 58.000 0.246 0.000 0.930 128 F CB 1.189 40.302 39.000 0.188 0.000 1.146 128 F HN 0.380 nan 8.300 nan 0.000 0.447 129 F N 1.358 121.504 119.950 0.326 0.000 2.654 129 F HA 0.604 5.131 4.527 -0.001 0.000 0.308 129 F C -0.964 175.012 175.800 0.293 0.000 1.108 129 F CA -1.238 56.933 58.000 0.284 0.000 0.957 129 F CB 1.193 40.333 39.000 0.233 0.000 1.309 129 F HN 0.385 nan 8.300 nan 0.000 0.446 130 F N 0.847 120.918 119.950 0.201 0.000 2.532 130 F HA 0.457 4.984 4.527 -0.001 0.000 0.278 130 F C 0.541 176.536 175.800 0.324 0.000 0.975 130 F CA 0.401 58.463 58.000 0.104 0.000 1.292 130 F CB 0.089 39.143 39.000 0.090 0.000 1.112 130 F HN 0.516 nan 8.300 nan 0.000 0.703 131 E N 1.700 122.067 120.200 0.278 0.000 2.376 131 E HA 0.282 4.631 4.350 -0.001 0.000 0.266 131 E C -0.530 176.133 176.600 0.104 0.000 1.009 131 E CA 0.329 56.786 56.400 0.095 0.000 0.902 131 E CB 0.811 30.629 29.700 0.197 0.000 0.972 131 E HN 0.142 nan 8.360 nan 0.000 0.439 132 T N 1.665 116.220 114.554 0.003 0.000 2.932 132 T HA 0.166 4.515 4.350 -0.001 0.000 0.318 132 T C -0.849 173.878 174.700 0.045 0.000 1.265 132 T CA -0.756 61.336 62.100 -0.015 0.000 1.036 132 T CB 1.443 70.307 68.868 -0.006 0.000 1.209 132 T HN 0.294 nan 8.240 nan 0.000 0.484 133 T N 4.458 119.007 114.554 -0.009 0.000 2.799 133 T HA 0.231 4.580 4.350 -0.001 0.000 0.296 133 T C 0.214 175.046 174.700 0.221 0.000 0.947 133 T CA 0.090 62.223 62.100 0.056 0.000 1.141 133 T CB -0.343 68.510 68.868 -0.025 0.000 0.891 133 T HN 0.512 nan 8.240 nan 0.000 0.533 134 H N 1.189 120.295 119.070 0.061 0.000 2.732 134 H HA 0.423 4.978 4.556 -0.001 0.000 0.351 134 H C 0.590 175.974 175.328 0.093 0.000 1.090 134 H CA -0.850 55.269 56.048 0.119 0.000 1.431 134 H CB 0.848 30.715 29.762 0.174 0.000 1.447 134 H HN 0.442 nan 8.280 nan 0.000 0.582 135 V N -0.170 119.851 119.914 0.179 0.000 3.155 135 V HA 0.271 4.390 4.120 -0.001 0.000 0.313 135 V C 0.051 176.190 176.094 0.074 0.000 1.162 135 V CA -1.279 61.077 62.300 0.093 0.000 1.048 135 V CB 1.897 33.728 31.823 0.013 0.000 1.092 135 V HN 0.799 nan 8.190 nan 0.000 0.447 136 E N 1.365 121.585 120.200 0.032 0.000 2.406 136 E HA 0.065 4.414 4.350 -0.001 0.000 0.258 136 E C 0.078 176.666 176.600 -0.019 0.000 1.043 136 E CA -0.191 56.215 56.400 0.009 0.000 0.929 136 E CB 0.442 30.134 29.700 -0.013 0.000 0.969 136 E HN 0.624 nan 8.360 nan 0.000 0.462 137 R N 5.146 125.646 120.500 0.001 0.000 2.296 137 R HA 0.064 4.403 4.340 -0.001 0.000 0.323 137 R C 0.544 176.801 176.300 -0.072 0.000 1.067 137 R CA -0.166 55.925 56.100 -0.016 0.000 0.946 137 R CB 0.320 30.614 30.300 -0.010 0.000 0.991 137 R HN 0.665 nan 8.270 nan 0.000 0.448 138 L N 5.363 126.427 121.223 -0.264 0.000 2.645 138 L HA 0.012 4.351 4.340 -0.001 0.000 0.234 138 L C 1.752 177.995 176.870 -1.045 0.000 1.165 138 L CA -0.240 54.260 54.840 -0.566 0.000 0.944 138 L CB -0.573 41.072 42.059 -0.689 0.000 1.149 138 L HN 0.732 nan 8.230 nan 0.000 0.446 139 H N -0.133 118.479 119.070 -0.762 0.000 2.489 139 H HA -0.099 4.456 4.556 -0.001 0.000 0.293 139 H C 1.323 176.302 175.328 -0.583 0.000 1.066 139 H CA 1.068 56.708 56.048 -0.679 0.000 1.305 139 H CB -0.075 29.561 29.762 -0.210 0.000 1.386 139 H HN 0.437 nan 8.280 nan 0.000 0.551 140 M N 0.669 119.692 119.600 -0.961 0.000 2.496 140 M HA 0.228 4.707 4.480 -0.001 0.000 0.330 140 M C 0.098 176.098 176.300 -0.500 0.000 1.133 140 M CA -0.212 54.633 55.300 -0.760 0.000 0.964 140 M CB 0.950 33.241 32.600 -0.514 0.000 1.401 140 M HN -0.123 nan 8.290 nan 0.000 0.520 141 R N 0.620 120.847 120.500 -0.455 0.000 4.556 141 R HA 0.095 4.434 4.340 -0.001 0.000 0.197 141 R C -0.014 176.410 176.300 0.205 0.000 1.791 141 R CA 0.094 56.135 56.100 -0.099 0.000 1.526 141 R CB -0.990 29.237 30.300 -0.122 0.000 1.410 141 R HN 0.393 nan 8.270 nan 0.000 0.826 142 Y N 0.528 120.990 120.300 0.270 0.000 2.574 142 Y HA -0.180 4.370 4.550 -0.001 0.000 0.294 142 Y C 1.917 177.933 175.900 0.193 0.000 1.142 142 Y CA 1.071 59.309 58.100 0.230 0.000 1.314 142 Y CB -0.033 38.456 38.460 0.050 0.000 0.991 142 Y HN 0.380 nan 8.280 nan 0.000 0.555 143 D N -0.160 120.405 120.400 0.276 0.000 2.310 143 D HA -0.134 4.506 4.640 -0.001 0.000 0.212 143 D C 1.362 177.782 176.300 0.199 0.000 0.965 143 D CA 1.037 55.153 54.000 0.194 0.000 0.879 143 D CB -0.386 40.493 40.800 0.132 0.000 0.921 143 D HN 0.397 nan 8.370 nan 0.000 0.510 144 L N -1.329 120.055 121.223 0.267 0.000 2.638 144 L HA 0.178 4.517 4.340 -0.001 0.000 0.232 144 L C 0.388 177.427 176.870 0.281 0.000 1.099 144 L CA -0.591 54.420 54.840 0.286 0.000 0.883 144 L CB -0.152 42.118 42.059 0.352 0.000 1.136 144 L HN -0.113 nan 8.230 nan 0.000 0.492 145 Y N 2.088 122.448 120.300 0.101 0.000 2.544 145 Y HA 0.058 4.607 4.550 -0.001 0.000 0.330 145 Y C 0.905 176.764 175.900 -0.068 0.000 1.136 145 Y CA -0.044 57.961 58.100 -0.158 0.000 1.417 145 Y CB 0.740 39.125 38.460 -0.125 0.000 1.229 145 Y HN -0.051 nan 8.280 nan 0.000 0.532 146 S N 4.219 119.660 115.700 -0.431 0.000 2.646 146 S HA 0.524 4.993 4.470 -0.001 0.000 0.276 146 S C 1.069 175.459 174.600 -0.351 0.000 1.222 146 S CA -0.301 57.723 58.200 -0.293 0.000 1.014 146 S CB 1.262 64.295 63.200 -0.280 0.000 0.991 146 S HN 0.959 nan 8.310 nan 0.000 0.533 147 A N 2.757 125.500 122.820 -0.129 0.000 2.125 147 A HA 0.170 4.489 4.320 -0.001 0.000 0.219 147 A C 1.546 179.082 177.584 -0.080 0.000 1.156 147 A CA 1.340 53.358 52.037 -0.033 0.000 0.671 147 A CB -0.924 18.084 19.000 0.012 0.000 0.794 147 A HN 1.126 nan 8.150 nan 0.000 0.459 148 G N -0.679 108.012 108.800 -0.182 0.000 3.805 148 G HA2 0.374 4.333 3.960 -0.001 0.000 0.290 148 G HA3 0.374 4.333 3.960 -0.001 0.000 0.290 148 G C -0.057 174.676 174.900 -0.278 0.000 1.077 148 G CA -0.094 44.898 45.100 -0.180 0.000 0.852 148 G HN 0.365 nan 8.290 nan 0.000 0.531 149 E N 1.071 120.985 120.200 -0.476 0.000 2.480 149 E HA 0.122 4.471 4.350 -0.001 0.000 0.258 149 E C 0.221 176.621 176.600 -0.334 0.000 0.984 149 E CA 0.049 56.106 56.400 -0.571 0.000 0.930 149 E CB 0.238 29.198 29.700 -1.234 0.000 0.936 149 E HN 0.177 nan 8.360 nan 0.000 0.466 150 L N 5.886 126.977 121.223 -0.220 0.000 2.278 150 L HA 0.133 4.472 4.340 -0.001 0.000 0.287 150 L C 1.239 178.119 176.870 0.017 0.000 1.072 150 L CA -0.559 54.223 54.840 -0.096 0.000 0.819 150 L CB 0.826 42.770 42.059 -0.191 0.000 1.176 150 L HN 0.619 nan 8.230 nan 0.000 0.435 151 V N 0.803 120.737 119.914 0.034 0.000 2.949 151 V HA 0.260 4.379 4.120 -0.001 0.000 0.245 151 V C 0.848 177.050 176.094 0.180 0.000 1.086 151 V CA 0.268 62.627 62.300 0.099 0.000 1.097 151 V CB -0.193 31.537 31.823 -0.155 0.000 0.762 151 V HN 0.818 nan 8.190 nan 0.000 0.470 152 R N -0.239 120.378 120.500 0.195 0.000 2.739 152 R HA 0.599 4.939 4.340 -0.001 0.000 0.271 152 R C -1.799 174.621 176.300 0.200 0.000 1.010 152 R CA -0.930 55.277 56.100 0.178 0.000 0.897 152 R CB 2.219 32.586 30.300 0.112 0.000 1.236 152 R HN 0.221 nan 8.270 nan 0.000 0.466 153 L N 1.268 122.518 121.223 0.045 0.000 2.331 153 L HA 0.179 4.518 4.340 -0.001 0.000 0.278 153 L C 0.232 176.915 176.870 -0.312 0.000 1.106 153 L CA 0.751 55.398 54.840 -0.321 0.000 0.824 153 L CB 1.018 42.869 42.059 -0.346 0.000 1.142 153 L HN 0.749 nan 8.230 nan 0.000 0.443 154 D N 1.895 122.032 120.400 -0.438 0.000 2.566 154 D HA 0.100 4.739 4.640 -0.001 0.000 0.253 154 D C -0.277 175.753 176.300 -0.449 0.000 0.992 154 D CA 1.003 54.798 54.000 -0.343 0.000 0.940 154 D CB 0.328 40.971 40.800 -0.262 0.000 1.095 154 D HN 0.761 nan 8.370 nan 0.000 0.480 155 H N -3.011 115.643 119.070 -0.693 0.000 2.967 155 H HA 0.276 4.831 4.556 -0.001 0.000 0.318 155 H C -1.488 173.421 175.328 -0.699 0.000 1.375 155 H CA -0.860 54.715 56.048 -0.789 0.000 1.132 155 H CB -0.081 29.133 29.762 -0.913 0.000 1.848 155 H HN -0.099 nan 8.280 nan 0.000 0.524 156 F N 0.425 120.283 119.950 -0.153 0.000 2.541 156 F HA 0.454 4.980 4.527 -0.001 0.000 0.331 156 F C 0.545 176.258 175.800 -0.145 0.000 1.057 156 F CA -0.906 56.968 58.000 -0.209 0.000 0.975 156 F CB 1.340 40.190 39.000 -0.250 0.000 1.246 156 F HN 0.523 nan 8.300 nan 0.000 0.484 157 N N 1.114 119.732 118.700 -0.135 0.000 2.371 157 N HA 0.234 4.974 4.740 -0.001 0.000 0.291 157 N C -1.807 173.560 175.510 -0.239 0.000 1.053 157 N CA -0.432 52.433 53.050 -0.308 0.000 0.870 157 N CB 1.801 39.853 38.487 -0.725 0.000 1.503 157 N HN 0.707 nan 8.380 nan 0.000 0.485 158 Q N 1.324 120.969 119.800 -0.258 0.000 2.312 158 Q HA 0.491 4.830 4.340 -0.001 0.000 0.263 158 Q C -0.518 175.426 176.000 -0.094 0.000 0.995 158 Q CA -0.960 54.683 55.803 -0.266 0.000 0.853 158 Q CB 2.691 30.979 28.738 -0.751 0.000 1.300 158 Q HN 0.293 nan 8.270 nan 0.000 0.448 159 V N 1.910 121.899 119.914 0.125 0.000 2.432 159 V HA 0.470 4.590 4.120 -0.001 0.000 0.275 159 V C 0.014 176.239 176.094 0.218 0.000 1.043 159 V CA -0.196 62.176 62.300 0.121 0.000 0.925 159 V CB 1.328 33.217 31.823 0.109 0.000 0.985 159 V HN 0.773 nan 8.190 nan 0.000 0.466 160 T N 6.231 120.854 114.554 0.115 0.000 2.956 160 T HA 0.474 4.823 4.350 -0.001 0.000 0.312 160 T C -2.135 172.591 174.700 0.043 0.000 1.151 160 T CA -1.389 60.784 62.100 0.121 0.000 1.024 160 T CB 2.401 71.363 68.868 0.157 0.000 1.140 160 T HN 0.438 nan 8.240 nan 0.000 0.473 161 P HA 0.088 nan 4.420 nan 0.000 0.221 161 P C 0.033 177.324 177.300 -0.015 0.000 1.150 161 P CA 0.886 63.986 63.100 0.000 0.000 0.800 161 P CB 0.244 31.939 31.700 -0.009 0.000 0.787 162 D N -0.391 120.003 120.400 -0.011 0.000 2.438 162 D HA 0.136 4.775 4.640 -0.001 0.000 0.257 162 D C 1.110 177.400 176.300 -0.016 0.000 1.148 162 D CA -0.618 53.370 54.000 -0.021 0.000 0.902 162 D CB 1.067 41.856 40.800 -0.017 0.000 1.062 162 D HN -0.311 nan 8.370 nan 0.000 0.518 163 V N 4.852 124.746 119.914 -0.033 0.000 2.307 163 V HA -0.084 4.036 4.120 -0.001 0.000 0.245 163 V C -0.822 175.265 176.094 -0.012 0.000 1.045 163 V CA 1.369 63.651 62.300 -0.030 0.000 1.024 163 V CB -1.071 30.724 31.823 -0.047 0.000 0.651 163 V HN 0.474 nan 8.190 nan 0.000 0.449 164 P HA -0.174 nan 4.420 nan 0.000 0.216 164 P C 1.730 179.042 177.300 0.021 0.000 1.150 164 P CA 1.415 64.518 63.100 0.006 0.000 0.837 164 P CB -0.097 31.602 31.700 -0.001 0.000 0.786 165 R N -0.185 120.325 120.500 0.017 0.000 2.083 165 R HA -0.100 4.239 4.340 -0.001 0.000 0.237 165 R C 2.367 178.710 176.300 0.073 0.000 1.137 165 R CA 2.090 58.208 56.100 0.031 0.000 0.951 165 R CB -1.273 29.033 30.300 0.009 0.000 0.851 165 R HN 0.164 nan 8.270 nan 0.000 0.434 166 G N 0.544 109.387 108.800 0.073 0.000 2.408 166 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 166 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 166 G C 1.483 176.458 174.900 0.125 0.000 1.150 166 G CA 0.665 45.851 45.100 0.143 0.000 0.776 166 G HN 0.350 nan 8.290 nan 0.000 0.542 167 R N 0.615 121.143 120.500 0.048 0.000 2.083 167 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 167 R C 2.467 178.789 176.300 0.037 0.000 1.137 167 R CA 1.903 58.015 56.100 0.020 0.000 0.951 167 R CB -0.353 29.959 30.300 0.021 0.000 0.851 167 R HN 0.314 nan 8.270 nan 0.000 0.434 168 K N -0.259 120.180 120.400 0.064 0.000 2.032 168 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 168 K C 2.172 178.832 176.600 0.099 0.000 1.048 168 K CA 1.876 58.205 56.287 0.070 0.000 0.927 168 K CB -0.488 32.052 32.500 0.068 0.000 0.712 168 K HN 0.307 nan 8.250 nan 0.000 0.441 169 Y N 1.599 121.912 120.300 0.022 0.000 2.128 169 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 169 Y C 1.813 177.758 175.900 0.076 0.000 1.154 169 Y CA 1.592 59.717 58.100 0.042 0.000 1.149 169 Y CB -0.494 37.983 38.460 0.028 0.000 0.976 169 Y HN 0.024 nan 8.280 nan 0.000 0.505 170 L N 0.094 121.100 121.223 -0.361 0.000 2.141 170 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 170 L C 2.394 179.224 176.870 -0.066 0.000 1.094 170 L CA 1.511 56.112 54.840 -0.399 0.000 0.763 170 L CB -0.504 41.307 42.059 -0.414 0.000 0.908 170 L HN 0.288 nan 8.230 nan 0.000 0.437 171 E N 0.023 120.208 120.200 -0.025 0.000 2.106 171 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 171 E C 1.644 178.246 176.600 0.004 0.000 0.984 171 E CA 1.147 57.557 56.400 0.016 0.000 0.806 171 E CB 0.013 29.726 29.700 0.023 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.458 172 D N 0.759 121.168 120.400 0.015 0.000 2.144 172 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 172 D C 1.828 178.145 176.300 0.028 0.000 0.984 172 D CA 0.637 54.671 54.000 0.056 0.000 0.834 172 D CB -0.092 40.782 40.800 0.124 0.000 0.955 172 D HN 0.137 nan 8.370 nan 0.000 0.465 173 L N -0.660 120.532 121.223 -0.051 0.000 2.465 173 L HA 0.004 4.343 4.340 -0.001 0.000 0.224 173 L C 1.382 178.131 176.870 -0.202 0.000 1.145 173 L CA 1.024 55.749 54.840 -0.192 0.000 0.834 173 L CB 0.026 42.004 42.059 -0.135 0.000 0.944 173 L HN 0.264 nan 8.230 nan 0.000 0.451 174 G N -1.437 107.286 108.800 -0.128 0.000 2.211 174 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.201 174 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.201 174 G C 0.146 174.882 174.900 -0.274 0.000 0.997 174 G CA -0.522 44.447 45.100 -0.217 0.000 0.652 174 G HN 0.141 nan 8.290 nan 0.000 0.500 175 F N 1.156 120.974 119.950 -0.220 0.000 2.518 175 F HA 0.667 5.193 4.527 -0.001 0.000 0.359 175 F C 1.121 176.803 175.800 -0.197 0.000 1.118 175 F CA -0.093 57.771 58.000 -0.227 0.000 1.287 175 F CB 0.694 39.584 39.000 -0.184 0.000 1.132 175 F HN -0.095 nan 8.300 nan 0.000 0.587 176 R N 1.599 122.037 120.500 -0.104 0.000 2.338 176 R HA 0.462 4.801 4.340 -0.001 0.000 0.317 176 R C -1.264 175.105 176.300 0.114 0.000 0.968 176 R CA -0.761 55.315 56.100 -0.040 0.000 0.849 176 R CB 1.359 31.586 30.300 -0.122 0.000 1.128 176 R HN 0.390 nan 8.270 nan 0.000 0.448 177 V N 3.440 123.427 119.914 0.122 0.000 2.572 177 V HA 0.069 4.188 4.120 -0.001 0.000 0.291 177 V C 1.257 177.463 176.094 0.187 0.000 1.039 177 V CA 0.678 63.074 62.300 0.160 0.000 1.055 177 V CB 1.093 32.993 31.823 0.127 0.000 0.969 177 V HN 1.056 nan 8.190 nan 0.000 0.482 178 T N 1.318 116.004 114.554 0.220 0.000 3.056 178 T HA 0.300 4.649 4.350 -0.001 0.000 0.241 178 T C 0.373 175.177 174.700 0.173 0.000 1.006 178 T CA -0.092 62.123 62.100 0.191 0.000 1.115 178 T CB 0.431 69.392 68.868 0.155 0.000 0.939 178 T HN 0.630 nan 8.240 nan 0.000 0.462 179 E N 1.328 121.643 120.200 0.191 0.000 2.408 179 E HA 0.549 4.898 4.350 -0.001 0.000 0.275 179 E C -1.737 175.069 176.600 0.344 0.000 0.935 179 E CA -0.865 55.640 56.400 0.175 0.000 0.775 179 E CB 2.238 31.904 29.700 -0.057 0.000 1.277 179 E HN 0.508 nan 8.360 nan 0.000 0.455 180 D N 0.041 120.647 120.400 0.344 0.000 2.615 180 D HA 0.455 5.094 4.640 -0.001 0.000 0.267 180 D C -0.915 175.636 176.300 0.418 0.000 1.236 180 D CA -0.619 53.644 54.000 0.438 0.000 0.839 180 D CB 0.797 41.774 40.800 0.295 0.000 1.380 180 D HN 0.336 nan 8.370 nan 0.000 0.433 181 I N 0.311 121.129 120.570 0.413 0.000 2.418 181 I HA 0.337 4.507 4.170 -0.001 0.000 0.287 181 I C -0.322 176.009 176.117 0.356 0.000 1.008 181 I CA -0.463 61.053 61.300 0.360 0.000 1.104 181 I CB 1.640 39.831 38.000 0.318 0.000 1.264 181 I HN 0.197 nan 8.210 nan 0.000 0.438 182 Q N 3.874 123.864 119.800 0.317 0.000 2.587 182 Q HA 0.460 4.799 4.340 -0.001 0.000 0.293 182 Q C -1.605 174.582 176.000 0.311 0.000 1.083 182 Q CA -1.020 54.967 55.803 0.307 0.000 0.792 182 Q CB 2.863 31.718 28.738 0.194 0.000 1.484 182 Q HN 0.668 nan 8.270 nan 0.000 0.446 183 D N -1.534 119.054 120.400 0.313 0.000 2.497 183 D HA 0.185 4.825 4.640 -0.001 0.000 0.243 183 D C -0.213 176.215 176.300 0.212 0.000 1.039 183 D CA -0.526 53.638 54.000 0.274 0.000 1.052 183 D CB 0.611 41.607 40.800 0.326 0.000 1.344 183 D HN 0.277 nan 8.370 nan 0.000 0.553 184 D N -0.626 119.905 120.400 0.218 0.000 2.264 184 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 184 D C 0.970 177.352 176.300 0.136 0.000 0.966 184 D CA 0.748 54.847 54.000 0.165 0.000 0.864 184 D CB 0.184 41.083 40.800 0.166 0.000 0.933 184 D HN 0.427 nan 8.370 nan 0.000 0.499 185 E N -0.114 120.177 120.200 0.151 0.000 2.502 185 E HA 0.090 4.439 4.350 -0.001 0.000 0.194 185 E C 1.416 178.065 176.600 0.082 0.000 1.062 185 E CA 0.435 56.903 56.400 0.114 0.000 0.867 185 E CB 0.240 30.016 29.700 0.126 0.000 0.888 185 E HN 0.313 nan 8.360 nan 0.000 0.510 186 G N 1.468 110.319 108.800 0.085 0.000 2.132 186 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.234 186 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.234 186 G C 0.351 175.256 174.900 0.009 0.000 0.989 186 G CA 0.428 45.560 45.100 0.053 0.000 0.676 186 G HN 0.227 nan 8.290 nan 0.000 0.522 187 T N 1.610 116.155 114.554 -0.015 0.000 2.869 187 T HA 0.549 4.898 4.350 -0.001 0.000 0.295 187 T C 0.394 174.959 174.700 -0.225 0.000 0.987 187 T CA 0.609 62.599 62.100 -0.184 0.000 1.109 187 T CB 1.423 70.092 68.868 -0.331 0.000 0.932 187 T HN 0.198 nan 8.240 nan 0.000 0.518 188 T N 3.234 117.631 114.554 -0.261 0.000 2.794 188 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 188 T C -0.004 174.525 174.700 -0.285 0.000 0.987 188 T CA -0.438 61.580 62.100 -0.137 0.000 0.993 188 T CB 0.754 69.603 68.868 -0.032 0.000 0.939 188 T HN 0.573 nan 8.240 nan 0.000 0.449 189 Y N 1.281 121.603 120.300 0.036 0.000 2.498 189 Y HA 0.604 5.154 4.550 -0.001 0.000 0.259 189 Y C 1.125 177.028 175.900 0.006 0.000 1.086 189 Y CA -0.227 57.885 58.100 0.019 0.000 1.287 189 Y CB 0.727 39.197 38.460 0.017 0.000 1.146 189 Y HN 0.773 nan 8.280 nan 0.000 0.523 190 A N -0.181 122.729 122.820 0.151 0.000 2.590 190 A HA 0.813 5.132 4.320 -0.001 0.000 0.296 190 A C -1.674 175.913 177.584 0.005 0.000 1.050 190 A CA -0.178 51.835 52.037 -0.039 0.000 0.697 190 A CB 0.320 19.264 19.000 -0.093 0.000 1.277 190 A HN 0.168 nan 8.150 nan 0.000 0.411 191 A N 1.090 123.772 122.820 -0.230 0.000 2.515 191 A HA 0.801 5.120 4.320 -0.001 0.000 0.298 191 A C -1.449 176.012 177.584 -0.205 0.000 1.059 191 A CA -0.372 51.675 52.037 0.017 0.000 0.698 191 A CB 1.086 20.104 19.000 0.030 0.000 1.289 191 A HN 0.983 nan 8.150 nan 0.000 0.404 192 W N 2.645 123.901 121.300 -0.072 0.000 2.632 192 W HA 0.638 5.297 4.660 -0.001 0.000 0.328 192 W C -0.496 176.018 176.519 -0.009 0.000 1.044 192 W CA -0.560 56.705 57.345 -0.134 0.000 1.225 192 W CB 2.101 31.373 29.460 -0.312 0.000 1.396 192 W HN 0.787 nan 8.180 nan 0.000 0.499 193 M N 2.078 121.821 119.600 0.238 0.000 2.470 193 M HA 0.432 4.911 4.480 -0.001 0.000 0.285 193 M C -1.615 174.930 176.300 0.409 0.000 1.213 193 M CA -0.713 54.745 55.300 0.263 0.000 0.901 193 M CB 2.120 34.804 32.600 0.139 0.000 1.718 193 M HN 0.588 nan 8.290 nan 0.000 0.469 194 H N 0.212 119.455 119.070 0.288 0.000 2.894 194 H HA 0.776 5.331 4.556 -0.001 0.000 0.368 194 H C -0.535 174.819 175.328 0.043 0.000 1.181 194 H CA -0.758 55.418 56.048 0.213 0.000 1.146 194 H CB 1.975 31.789 29.762 0.087 0.000 1.839 194 H HN 0.669 nan 8.280 nan 0.000 0.557 195 R N 0.741 121.179 120.500 -0.104 0.000 2.243 195 R HA 0.042 4.381 4.340 -0.001 0.000 0.193 195 R C 1.323 177.668 176.300 0.075 0.000 0.933 195 R CA 0.969 56.907 56.100 -0.271 0.000 1.105 195 R CB -0.139 29.897 30.300 -0.441 0.000 1.169 195 R HN 0.805 nan 8.270 nan 0.000 0.599 196 K N 0.101 120.601 120.400 0.167 0.000 2.487 196 K HA 0.113 4.432 4.320 -0.001 0.000 0.192 196 K C 0.645 177.317 176.600 0.120 0.000 1.027 196 K CA 1.018 57.377 56.287 0.120 0.000 1.054 196 K CB 0.352 32.891 32.500 0.064 0.000 0.824 196 K HN 0.174 nan 8.250 nan 0.000 0.510 197 G N 1.186 110.053 108.800 0.112 0.000 2.141 197 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.231 197 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.231 197 G C 0.169 174.900 174.900 -0.282 0.000 0.984 197 G CA 0.359 45.324 45.100 -0.226 0.000 0.660 197 G HN 0.635 nan 8.290 nan 0.000 0.525 198 T N -3.532 110.900 114.554 -0.202 0.000 2.889 198 T HA 0.668 5.017 4.350 -0.001 0.000 0.278 198 T C 1.488 176.043 174.700 -0.243 0.000 0.995 198 T CA 0.236 62.239 62.100 -0.162 0.000 0.966 198 T CB 1.678 70.543 68.868 -0.005 0.000 1.237 198 T HN 0.513 nan 8.240 nan 0.000 0.591 199 V N 1.409 121.212 119.914 -0.185 0.000 2.392 199 V HA 0.029 4.148 4.120 -0.001 0.000 0.249 199 V C 1.038 177.249 176.094 0.194 0.000 1.059 199 V CA 2.028 64.233 62.300 -0.157 0.000 1.051 199 V CB -1.474 30.220 31.823 -0.214 0.000 0.658 199 V HN 1.100 nan 8.190 nan 0.000 0.455 200 H N -3.333 115.734 119.070 -0.005 0.000 3.037 200 H HA 0.387 4.943 4.556 -0.001 0.000 0.336 200 H C -0.528 174.841 175.328 0.069 0.000 1.323 200 H CA -1.043 55.056 56.048 0.086 0.000 1.159 200 H CB 0.984 30.797 29.762 0.084 0.000 1.882 200 H HN -0.065 nan 8.280 nan 0.000 0.535 201 D N -0.065 120.452 120.400 0.195 0.000 2.431 201 D HA 0.060 4.700 4.640 -0.001 0.000 0.227 201 D C 0.129 176.484 176.300 0.091 0.000 1.030 201 D CA 0.821 54.886 54.000 0.109 0.000 0.897 201 D CB 1.537 42.542 40.800 0.342 0.000 1.058 201 D HN 0.481 nan 8.370 nan 0.000 0.500 202 T N -0.563 114.085 114.554 0.158 0.000 2.841 202 T HA 0.670 5.020 4.350 -0.001 0.000 0.296 202 T C -1.871 172.828 174.700 -0.002 0.000 1.166 202 T CA -0.518 61.620 62.100 0.064 0.000 1.007 202 T CB 2.087 70.985 68.868 0.050 0.000 1.253 202 T HN 0.007 nan 8.240 nan 0.000 0.511 203 A N 1.616 124.360 122.820 -0.126 0.000 2.587 203 A HA 0.818 5.138 4.320 -0.001 0.000 0.293 203 A C -1.942 175.410 177.584 -0.387 0.000 1.087 203 A CA -0.670 51.153 52.037 -0.357 0.000 0.692 203 A CB 1.258 19.870 19.000 -0.646 0.000 1.291 203 A HN 0.759 nan 8.150 nan 0.000 0.407 204 L N 1.130 122.092 121.223 -0.435 0.000 2.341 204 L HA 0.616 4.955 4.340 -0.001 0.000 0.278 204 L C -0.432 176.221 176.870 -0.361 0.000 1.005 204 L CA -0.451 54.196 54.840 -0.322 0.000 0.818 204 L CB 2.216 44.152 42.059 -0.206 0.000 1.259 204 L HN 0.711 nan 8.230 nan 0.000 0.418 205 T N 1.389 115.787 114.554 -0.260 0.000 2.792 205 T HA 0.394 4.743 4.350 -0.001 0.000 0.280 205 T C 0.389 175.054 174.700 -0.059 0.000 0.990 205 T CA -0.556 61.429 62.100 -0.191 0.000 0.960 205 T CB 1.677 70.386 68.868 -0.265 0.000 0.939 205 T HN 0.734 nan 8.240 nan 0.000 0.439 206 G N 1.522 110.324 108.800 0.002 0.000 2.343 206 G HA2 0.521 4.480 3.960 -0.001 0.000 0.254 206 G HA3 0.521 4.480 3.960 -0.001 0.000 0.254 206 G C 0.259 175.194 174.900 0.057 0.000 1.277 206 G CA 0.094 45.210 45.100 0.027 0.000 0.909 206 G HN 1.026 nan 8.290 nan 0.000 0.502 207 G N 1.733 110.557 108.800 0.041 0.000 2.322 207 G HA2 0.310 4.269 3.960 -0.001 0.000 0.295 207 G HA3 0.310 4.269 3.960 -0.001 0.000 0.295 207 G C -0.961 173.957 174.900 0.029 0.000 1.369 207 G CA -1.134 43.995 45.100 0.048 0.000 0.821 207 G HN 0.632 nan 8.290 nan 0.000 0.536 208 N N 0.181 118.893 118.700 0.020 0.000 2.458 208 N HA 0.535 5.274 4.740 -0.001 0.000 0.258 208 N C 0.475 175.982 175.510 -0.004 0.000 1.219 208 N CA 1.094 54.145 53.050 0.000 0.000 0.902 208 N CB 1.434 39.916 38.487 -0.008 0.000 1.076 208 N HN 1.183 nan 8.380 nan 0.000 0.455 209 G N 0.910 109.695 108.800 -0.026 0.000 2.600 209 G HA2 0.418 4.378 3.960 -0.001 0.000 0.293 209 G HA3 0.418 4.378 3.960 -0.001 0.000 0.293 209 G C -3.244 171.572 174.900 -0.140 0.000 1.408 209 G CA -0.873 44.194 45.100 -0.055 0.000 0.782 209 G HN 0.283 nan 8.290 nan 0.000 0.482 210 P HA 0.357 nan 4.420 nan 0.000 0.276 210 P C -0.710 176.365 177.300 -0.375 0.000 1.243 210 P CA 0.066 62.802 63.100 -0.606 0.000 0.768 210 P CB 1.159 32.032 31.700 -1.379 0.000 0.856 211 R N 1.787 122.243 120.500 -0.074 0.000 2.808 211 R HA 0.539 4.878 4.340 -0.001 0.000 0.272 211 R C -0.861 175.580 176.300 0.234 0.000 0.995 211 R CA -1.285 54.824 56.100 0.015 0.000 0.917 211 R CB 1.680 31.976 30.300 -0.007 0.000 1.217 211 R HN 0.327 nan 8.270 nan 0.000 0.471 212 L N 2.791 124.102 121.223 0.146 0.000 2.260 212 L HA 0.207 4.547 4.340 -0.001 0.000 0.289 212 L C 1.148 178.034 176.870 0.027 0.000 1.057 212 L CA 0.225 55.135 54.840 0.118 0.000 0.811 212 L CB 0.524 42.606 42.059 0.039 0.000 1.184 212 L HN 0.633 nan 8.230 nan 0.000 0.429 213 H N 5.138 124.160 119.070 -0.080 0.000 2.307 213 H HA 0.037 4.593 4.556 -0.001 0.000 0.303 213 H C -0.339 174.993 175.328 0.006 0.000 1.073 213 H CA 1.770 57.739 56.048 -0.133 0.000 1.338 213 H CB 0.407 30.012 29.762 -0.261 0.000 1.389 213 H HN 0.798 nan 8.280 nan 0.000 0.503 214 H N -3.100 116.066 119.070 0.160 0.000 2.950 214 H HA 0.356 4.911 4.556 -0.001 0.000 0.307 214 H C -1.580 173.834 175.328 0.144 0.000 1.403 214 H CA -0.767 55.386 56.048 0.175 0.000 1.145 214 H CB 0.790 30.756 29.762 0.340 0.000 1.844 214 H HN -0.059 nan 8.280 nan 0.000 0.515 215 V N 0.618 120.693 119.914 0.268 0.000 2.555 215 V HA 0.695 4.815 4.120 -0.001 0.000 0.302 215 V C 0.170 176.271 176.094 0.011 0.000 1.038 215 V CA -0.378 61.977 62.300 0.091 0.000 0.887 215 V CB 1.187 33.063 31.823 0.088 0.000 0.991 215 V HN 1.001 nan 8.190 nan 0.000 0.434 216 A N 4.235 126.817 122.820 -0.397 0.000 2.342 216 A HA 0.914 5.234 4.320 -0.001 0.000 0.323 216 A C -1.194 176.047 177.584 -0.572 0.000 1.125 216 A CA -0.344 51.421 52.037 -0.454 0.000 0.785 216 A CB 0.760 19.108 19.000 -1.087 0.000 1.221 216 A HN 0.602 nan 8.150 nan 0.000 0.463 217 F N 1.171 121.072 119.950 -0.082 0.000 2.507 217 F HA 0.582 5.108 4.527 -0.001 0.000 0.327 217 F C 1.031 176.857 175.800 0.042 0.000 1.068 217 F CA -0.154 57.830 58.000 -0.027 0.000 0.965 217 F CB 2.398 41.406 39.000 0.013 0.000 1.192 217 F HN 0.619 nan 8.300 nan 0.000 0.476 218 S N -0.151 115.700 115.700 0.253 0.000 2.608 218 S HA 0.810 5.279 4.470 -0.001 0.000 0.291 218 S C -0.340 174.342 174.600 0.136 0.000 1.146 218 S CA -0.575 57.764 58.200 0.232 0.000 1.043 218 S CB 1.577 64.916 63.200 0.231 0.000 1.037 218 S HN 0.720 nan 8.310 nan 0.000 0.520 219 T N -1.495 113.115 114.554 0.094 0.000 2.949 219 T HA 0.488 4.838 4.350 -0.001 0.000 0.287 219 T C 0.532 175.243 174.700 0.020 0.000 1.034 219 T CA -0.677 61.415 62.100 -0.013 0.000 1.018 219 T CB 0.688 69.542 68.868 -0.023 0.000 1.135 219 T HN 0.714 nan 8.240 nan 0.000 0.532 220 H N -0.052 119.074 119.070 0.092 0.000 2.333 220 H HA 0.197 4.752 4.556 -0.001 0.000 0.302 220 H C 0.752 176.083 175.328 0.004 0.000 1.075 220 H CA 1.028 57.134 56.048 0.096 0.000 1.348 220 H CB 0.334 30.194 29.762 0.164 0.000 1.393 220 H HN 0.582 nan 8.280 nan 0.000 0.509 221 E N -0.594 119.607 120.200 0.002 0.000 2.410 221 E HA 0.187 4.536 4.350 -0.001 0.000 0.269 221 E C 0.153 176.566 176.600 -0.312 0.000 0.937 221 E CA -0.663 55.628 56.400 -0.182 0.000 0.793 221 E CB 2.055 31.584 29.700 -0.285 0.000 1.314 221 E HN 0.096 nan 8.360 nan 0.000 0.447 222 K N 0.317 120.515 120.400 -0.337 0.000 2.097 222 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 222 K C 1.924 178.320 176.600 -0.340 0.000 1.049 222 K CA 1.787 57.766 56.287 -0.514 0.000 0.933 222 K CB -0.325 31.627 32.500 -0.913 0.000 0.717 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.275 119.269 119.070 -0.127 0.000 2.456 223 H HA -0.028 4.527 4.556 -0.001 0.000 0.296 223 H C 1.226 176.554 175.328 0.001 0.000 1.079 223 H CA 1.722 57.741 56.048 -0.047 0.000 1.322 223 H CB -0.605 29.141 29.762 -0.026 0.000 1.388 223 H HN 0.250 nan 8.280 nan 0.000 0.538 224 N N 0.461 118.963 118.700 -0.330 0.000 2.166 224 N HA -0.050 4.689 4.740 -0.001 0.000 0.186 224 N C 1.547 177.039 175.510 -0.031 0.000 1.019 224 N CA 1.602 54.585 53.050 -0.112 0.000 0.856 224 N CB -0.042 38.345 38.487 -0.166 0.000 0.993 224 N HN 0.351 nan 8.380 nan 0.000 0.426 225 I N 0.624 121.198 120.570 0.008 0.000 2.252 225 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 225 I C 1.614 177.796 176.117 0.109 0.000 1.102 225 I CA 0.624 61.980 61.300 0.093 0.000 1.385 225 I CB -0.179 37.964 38.000 0.239 0.000 1.064 225 I HN 0.137 nan 8.210 nan 0.000 0.414 226 I N 0.755 121.411 120.570 0.143 0.000 2.208 226 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 226 I C 2.617 178.776 176.117 0.070 0.000 1.097 226 I CA 1.653 63.028 61.300 0.124 0.000 1.363 226 I CB -1.395 36.681 38.000 0.128 0.000 1.051 226 I HN 0.359 nan 8.210 nan 0.000 0.413 227 Q N 1.560 121.395 119.800 0.060 0.000 2.135 227 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 227 Q C 2.119 178.116 176.000 -0.005 0.000 0.981 227 Q CA 1.718 57.539 55.803 0.030 0.000 0.856 227 Q CB -0.486 28.272 28.738 0.034 0.000 0.902 227 Q HN 0.556 nan 8.270 nan 0.000 0.425 228 I N -0.385 120.175 120.570 -0.017 0.000 2.163 228 I HA -0.384 3.786 4.170 -0.001 0.000 0.243 228 I C 2.298 178.401 176.117 -0.023 0.000 1.085 228 I CA 1.081 62.354 61.300 -0.045 0.000 1.347 228 I CB -0.476 37.491 38.000 -0.054 0.000 1.044 228 I HN 0.333 nan 8.210 nan 0.000 0.408 229 C N 0.625 119.927 119.300 0.005 0.000 2.413 229 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 229 C C 2.499 177.495 174.990 0.010 0.000 1.236 229 C CA 0.858 59.884 59.018 0.014 0.000 1.735 229 C CB -1.052 26.705 27.740 0.028 0.000 2.031 229 C HN 0.530 nan 8.230 nan 0.000 0.474 230 D N 0.429 120.836 120.400 0.012 0.000 2.117 230 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 230 D C 2.150 178.447 176.300 -0.004 0.000 0.987 230 D CA 1.199 55.204 54.000 0.009 0.000 0.829 230 D CB -0.474 40.334 40.800 0.013 0.000 0.961 230 D HN 0.554 nan 8.370 nan 0.000 0.460 231 K N 0.111 120.502 120.400 -0.016 0.000 2.057 231 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 231 K C 2.206 178.790 176.600 -0.027 0.000 1.050 231 K CA 0.765 57.034 56.287 -0.030 0.000 0.935 231 K CB -0.005 32.462 32.500 -0.056 0.000 0.715 231 K HN 0.049 nan 8.250 nan 0.000 0.439 232 M N -0.143 119.444 119.600 -0.022 0.000 2.117 232 M HA -0.088 4.392 4.480 -0.001 0.000 0.262 232 M C 2.262 178.565 176.300 0.004 0.000 1.065 232 M CA 1.723 57.020 55.300 -0.005 0.000 1.114 232 M CB -0.467 32.139 32.600 0.010 0.000 1.361 232 M HN 0.381 nan 8.290 nan 0.000 0.408 233 G N 0.155 108.958 108.800 0.005 0.000 2.440 233 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 233 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 233 G C 1.627 176.528 174.900 0.003 0.000 1.154 233 G CA 1.065 46.169 45.100 0.007 0.000 0.767 233 G HN 0.544 nan 8.290 nan 0.000 0.552 234 A N 0.435 123.254 122.820 -0.002 0.000 1.933 234 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 234 A C 2.285 179.865 177.584 -0.005 0.000 1.175 234 A CA 1.037 53.071 52.037 -0.005 0.000 0.628 234 A CB -0.322 18.672 19.000 -0.009 0.000 0.814 234 A HN 0.357 nan 8.150 nan 0.000 0.444 235 L N -1.491 119.728 121.223 -0.007 0.000 2.610 235 L HA 0.042 4.381 4.340 -0.001 0.000 0.232 235 L C 0.482 177.354 176.870 0.003 0.000 1.149 235 L CA -0.142 54.696 54.840 -0.004 0.000 0.872 235 L CB -0.160 41.894 42.059 -0.008 0.000 0.992 235 L HN 0.301 nan 8.230 nan 0.000 0.447 236 R N 0.985 121.488 120.500 0.004 0.000 3.422 236 R HA -0.178 4.162 4.340 -0.001 0.000 0.267 236 R C 0.340 176.646 176.300 0.011 0.000 1.074 236 R CA 0.983 57.087 56.100 0.007 0.000 0.718 236 R CB -2.230 28.072 30.300 0.004 0.000 1.157 236 R HN 0.598 nan 8.270 nan 0.000 0.440 237 I N -3.008 117.572 120.570 0.017 0.000 3.569 237 I HA 0.165 4.334 4.170 -0.001 0.000 0.334 237 I C 1.406 177.542 176.117 0.031 0.000 1.570 237 I CA 0.006 61.322 61.300 0.027 0.000 1.082 237 I CB 0.927 38.955 38.000 0.045 0.000 1.323 237 I HN 0.011 nan 8.210 nan 0.000 0.489 238 S N 0.618 116.331 115.700 0.022 0.000 2.442 238 S HA -0.221 4.248 4.470 -0.001 0.000 0.236 238 S C 1.551 176.165 174.600 0.023 0.000 1.007 238 S CA 1.306 59.520 58.200 0.023 0.000 0.965 238 S CB -0.602 62.608 63.200 0.017 0.000 0.773 238 S HN 0.738 nan 8.310 nan 0.000 0.504 239 D N 1.398 121.808 120.400 0.015 0.000 2.351 239 D HA -0.136 4.503 4.640 -0.001 0.000 0.216 239 D C 1.473 177.780 176.300 0.012 0.000 0.968 239 D CA 0.486 54.491 54.000 0.008 0.000 0.899 239 D CB -0.301 40.498 40.800 -0.001 0.000 0.907 239 D HN 0.300 nan 8.370 nan 0.000 0.514 240 R N 0.195 120.711 120.500 0.027 0.000 2.334 240 R HA 0.308 4.648 4.340 -0.001 0.000 0.216 240 R C 0.549 176.895 176.300 0.076 0.000 0.905 240 R CA -0.332 55.790 56.100 0.037 0.000 1.064 240 R CB 0.081 30.411 30.300 0.049 0.000 1.046 240 R HN 0.313 nan 8.270 nan 0.000 0.508 241 I N 1.711 122.323 120.570 0.070 0.000 2.363 241 I HA 0.015 4.184 4.170 -0.001 0.000 0.292 241 I C 1.665 177.833 176.117 0.085 0.000 1.075 241 I CA 0.112 61.463 61.300 0.085 0.000 1.333 241 I CB 0.995 39.031 38.000 0.059 0.000 1.415 241 I HN 0.124 nan 8.210 nan 0.000 0.502 242 E N 6.862 127.142 120.200 0.132 0.000 2.075 242 E HA 0.047 4.396 4.350 -0.001 0.000 0.190 242 E C 0.724 177.401 176.600 0.129 0.000 0.969 242 E CA 0.414 56.890 56.400 0.127 0.000 0.815 242 E CB 0.628 30.427 29.700 0.165 0.000 0.776 242 E HN 0.570 nan 8.360 nan 0.000 0.457 243 R N -1.080 119.544 120.500 0.207 0.000 2.566 243 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 243 R C -0.797 175.644 176.300 0.234 0.000 1.071 243 R CA 0.329 56.540 56.100 0.186 0.000 0.915 243 R CB 1.671 32.065 30.300 0.156 0.000 1.228 243 R HN 0.299 nan 8.270 nan 0.000 0.449 244 G N 3.199 112.044 108.800 0.075 0.000 2.526 244 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.250 244 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.250 244 G C -2.722 172.096 174.900 -0.137 0.000 1.289 244 G CA -0.570 44.434 45.100 -0.160 0.000 0.947 244 G HN 0.573 nan 8.290 nan 0.000 0.517 245 P HA 0.590 nan 4.420 nan 0.000 0.274 245 P C 0.396 177.189 177.300 -0.845 0.000 1.237 245 P CA 0.794 63.535 63.100 -0.599 0.000 0.793 245 P CB 1.410 32.886 31.700 -0.372 0.000 0.977 246 G N 0.197 107.923 108.800 -1.790 0.000 2.663 246 G HA2 0.534 4.494 3.960 -0.001 0.000 0.299 246 G HA3 0.534 4.494 3.960 -0.001 0.000 0.299 246 G C -1.602 172.116 174.900 -1.970 0.000 1.372 246 G CA -0.840 43.182 45.100 -1.797 0.000 0.781 246 G HN 0.606 nan 8.290 nan 0.000 0.491 247 R N 0.146 119.588 120.500 -1.765 0.000 2.338 247 R HA 0.487 4.826 4.340 -0.001 0.000 0.317 247 R C -0.437 175.649 176.300 -0.358 0.000 0.968 247 R CA -0.575 55.020 56.100 -0.842 0.000 0.849 247 R CB 0.150 30.060 30.300 -0.651 0.000 1.128 247 R HN 0.543 nan 8.270 nan 0.000 0.448 248 H N 2.313 121.328 119.070 -0.092 0.000 2.707 248 H HA 0.136 4.691 4.556 -0.001 0.000 0.359 248 H C 0.975 176.124 175.328 -0.300 0.000 1.113 248 H CA 0.869 56.779 56.048 -0.231 0.000 1.422 248 H CB 1.635 31.230 29.762 -0.280 0.000 1.443 248 H HN 0.909 nan 8.280 nan 0.000 0.591 249 G N 2.273 110.922 108.800 -0.252 0.000 2.551 249 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.214 249 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.214 249 G C 0.217 174.740 174.900 -0.630 0.000 1.250 249 G CA 0.015 44.813 45.100 -0.503 0.000 0.825 249 G HN 0.461 nan 8.290 nan 0.000 0.549 250 V N 2.025 121.302 119.914 -1.061 0.000 2.584 250 V HA 0.226 4.346 4.120 -0.001 0.000 0.303 250 V C 1.527 177.266 176.094 -0.592 0.000 1.035 250 V CA 1.666 63.437 62.300 -0.883 0.000 1.172 250 V CB 0.513 31.479 31.823 -1.428 0.000 0.896 250 V HN 1.419 nan 8.190 nan 0.000 0.486 251 S N 3.168 118.682 115.700 -0.310 0.000 1.961 251 S HA -0.336 4.134 4.470 -0.001 0.000 0.239 251 S C 1.023 175.649 174.600 0.043 0.000 1.051 251 S CA 1.495 59.614 58.200 -0.134 0.000 1.476 251 S CB -1.758 61.336 63.200 -0.177 0.000 1.861 251 S HN 2.001 nan 8.310 nan 0.000 0.559 252 N N 0.975 119.652 118.700 -0.038 0.000 2.778 252 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 252 N C -0.017 175.455 175.510 -0.063 0.000 1.069 252 N CA 2.071 55.075 53.050 -0.076 0.000 0.831 252 N CB -1.670 36.810 38.487 -0.012 0.000 1.142 252 N HN 1.901 nan 8.380 nan 0.000 0.573 253 A N -0.136 122.628 122.820 -0.092 0.000 2.340 253 A HA 0.501 4.820 4.320 -0.001 0.000 0.268 253 A C 0.042 177.566 177.584 -0.100 0.000 1.100 253 A CA -0.350 51.541 52.037 -0.244 0.000 0.803 253 A CB 0.140 18.593 19.000 -0.912 0.000 1.043 253 A HN 0.331 nan 8.150 nan 0.000 0.488 254 F N 2.446 122.261 119.950 -0.225 0.000 2.412 254 F HA 0.531 5.057 4.527 -0.002 0.000 0.348 254 F C -0.125 175.560 175.800 -0.191 0.000 1.102 254 F CA 0.335 58.207 58.000 -0.214 0.000 1.196 254 F CB 0.553 39.474 39.000 -0.130 0.000 1.144 254 F HN 0.615 nan 8.300 nan 0.000 0.541 255 Y N 4.623 124.472 120.300 -0.752 0.000 2.615 255 Y HA 0.789 5.339 4.550 -0.001 0.000 0.341 255 Y C -2.351 173.219 175.900 -0.550 0.000 1.089 255 Y CA -1.864 55.904 58.100 -0.553 0.000 1.049 255 Y CB 1.286 39.305 38.460 -0.735 0.000 1.296 255 Y HN 0.681 nan 8.280 nan 0.000 0.470 256 L N 2.003 123.080 121.223 -0.245 0.000 2.513 256 L HA 0.600 4.940 4.340 -0.001 0.000 0.261 256 L C -2.418 174.334 176.870 -0.196 0.000 0.945 256 L CA -0.930 53.803 54.840 -0.179 0.000 0.848 256 L CB 2.033 44.026 42.059 -0.111 0.000 1.334 256 L HN 0.718 nan 8.230 nan 0.000 0.407 257 Y N 5.329 125.751 120.300 0.204 0.000 2.364 257 Y HA 0.765 5.314 4.550 -0.001 0.000 0.340 257 Y C 0.234 176.232 175.900 0.165 0.000 0.975 257 Y CA -0.636 57.593 58.100 0.214 0.000 1.089 257 Y CB 1.640 40.286 38.460 0.310 0.000 1.192 257 Y HN 0.601 nan 8.280 nan 0.000 0.454 258 I N 0.604 121.359 120.570 0.308 0.000 3.042 258 I HA 0.722 4.891 4.170 -0.001 0.000 0.310 258 I C -1.663 174.581 176.117 0.212 0.000 1.117 258 I CA -1.384 60.063 61.300 0.245 0.000 1.003 258 I CB 2.603 40.758 38.000 0.258 0.000 1.228 258 I HN 0.413 nan 8.210 nan 0.000 0.443 259 L N 3.075 124.358 121.223 0.100 0.000 2.333 259 L HA 0.425 4.765 4.340 -0.001 0.000 0.280 259 L C -0.505 176.114 176.870 -0.418 0.000 1.004 259 L CA -0.768 54.032 54.840 -0.067 0.000 0.820 259 L CB 1.569 43.584 42.059 -0.074 0.000 1.247 259 L HN 0.707 nan 8.230 nan 0.000 0.416 260 D N 3.716 123.764 120.400 -0.586 0.000 2.398 260 D HA 0.158 4.797 4.640 -0.001 0.000 0.247 260 D C -2.051 173.838 176.300 -0.685 0.000 1.227 260 D CA -1.920 51.335 54.000 -1.241 0.000 0.980 260 D CB 0.638 41.003 40.800 -0.726 0.000 1.106 260 D HN 0.137 nan 8.370 nan 0.000 0.493 261 P HA -0.069 nan 4.420 nan 0.000 0.221 261 P C 0.208 177.374 177.300 -0.224 0.000 1.145 261 P CA 1.155 64.079 63.100 -0.294 0.000 0.795 261 P CB 0.152 31.750 31.700 -0.170 0.000 0.775 262 D N -1.869 118.380 120.400 -0.251 0.000 2.368 262 D HA 0.085 4.725 4.640 -0.001 0.000 0.218 262 D C 0.150 176.203 176.300 -0.411 0.000 1.112 262 D CA 0.000 53.810 54.000 -0.317 0.000 0.834 262 D CB -0.401 40.168 40.800 -0.384 0.000 0.953 262 D HN -0.015 nan 8.370 nan 0.000 0.505 263 N N 0.562 119.075 118.700 -0.312 0.000 2.800 263 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 263 N C -0.511 174.889 175.510 -0.183 0.000 1.078 263 N CA 0.506 53.417 53.050 -0.232 0.000 0.804 263 N CB -1.210 37.166 38.487 -0.185 0.000 1.135 263 N HN 0.376 nan 8.380 nan 0.000 0.565 264 H N 0.708 119.739 119.070 -0.065 0.000 2.964 264 H HA 0.113 4.668 4.556 -0.001 0.000 0.328 264 H C 1.085 176.427 175.328 0.023 0.000 1.030 264 H CA 0.266 56.310 56.048 -0.006 0.000 1.445 264 H CB 0.466 30.267 29.762 0.066 0.000 1.449 264 H HN 0.219 nan 8.280 nan 0.000 0.581 265 R N 3.722 124.327 120.500 0.175 0.000 2.297 265 R HA 0.255 4.595 4.340 -0.001 0.000 0.308 265 R C -0.777 175.713 176.300 0.316 0.000 1.029 265 R CA -0.607 55.605 56.100 0.185 0.000 0.929 265 R CB 0.339 30.684 30.300 0.076 0.000 1.046 265 R HN 0.406 nan 8.270 nan 0.000 0.461 266 I N 3.545 124.323 120.570 0.346 0.000 2.433 266 I HA 0.262 4.432 4.170 -0.001 0.000 0.292 266 I C -0.032 176.269 176.117 0.308 0.000 1.001 266 I CA -0.557 60.973 61.300 0.383 0.000 1.119 266 I CB 1.611 39.879 38.000 0.446 0.000 1.289 266 I HN 0.733 nan 8.210 nan 0.000 0.438 267 E N 6.099 126.433 120.200 0.223 0.000 2.231 267 E HA 0.493 4.843 4.350 -0.001 0.000 0.277 267 E C -1.162 175.492 176.600 0.090 0.000 0.999 267 E CA -0.673 55.719 56.400 -0.014 0.000 0.827 267 E CB 1.477 31.071 29.700 -0.177 0.000 1.101 267 E HN 0.316 nan 8.360 nan 0.000 0.393 268 I N 4.202 124.804 120.570 0.052 0.000 2.412 268 I HA 0.334 4.503 4.170 -0.001 0.000 0.296 268 I C -0.725 175.512 176.117 0.200 0.000 0.987 268 I CA -0.657 60.726 61.300 0.138 0.000 1.180 268 I CB 0.737 38.787 38.000 0.084 0.000 1.340 268 I HN 0.603 nan 8.210 nan 0.000 0.455 269 Y N 3.869 124.228 120.300 0.098 0.000 2.513 269 Y HA 0.576 5.125 4.550 -0.001 0.000 0.340 269 Y C -0.714 175.282 175.900 0.160 0.000 1.055 269 Y CA -0.311 57.883 58.100 0.155 0.000 1.020 269 Y CB 2.144 40.731 38.460 0.211 0.000 1.301 269 Y HN 0.675 nan 8.280 nan 0.000 0.453 270 T N 4.698 119.236 114.554 -0.026 0.000 2.932 270 T HA 0.316 4.665 4.350 -0.001 0.000 0.318 270 T C -1.490 173.157 174.700 -0.088 0.000 1.265 270 T CA -0.249 61.864 62.100 0.022 0.000 1.036 270 T CB 1.372 70.288 68.868 0.080 0.000 1.209 270 T HN 0.832 nan 8.240 nan 0.000 0.484 271 Q N 1.331 121.130 119.800 -0.002 0.000 2.479 271 Q HA -0.138 4.201 4.340 -0.001 0.000 0.282 271 Q C -0.457 175.538 176.000 -0.008 0.000 1.279 271 Q CA 0.950 56.764 55.803 0.018 0.000 0.815 271 Q CB -1.316 27.438 28.738 0.028 0.000 1.204 271 Q HN 0.877 nan 8.270 nan 0.000 0.444 272 D N -0.033 120.347 120.400 -0.034 0.000 2.376 272 D HA 0.289 4.929 4.640 -0.001 0.000 0.268 272 D C 0.338 176.686 176.300 0.081 0.000 1.252 272 D CA 0.079 54.078 54.000 -0.000 0.000 1.041 272 D CB 0.245 41.024 40.800 -0.035 0.000 1.109 272 D HN 0.263 nan 8.370 nan 0.000 0.552 273 Y N -3.683 116.654 120.300 0.060 0.000 2.621 273 Y HA 0.506 5.056 4.550 -0.001 0.000 0.334 273 Y C -0.671 175.285 175.900 0.092 0.000 1.074 273 Y CA -1.975 56.169 58.100 0.073 0.000 1.149 273 Y CB 0.411 38.894 38.460 0.039 0.000 1.302 273 Y HN 0.397 nan 8.280 nan 0.000 0.501 274 Y N 1.614 122.016 120.300 0.170 0.000 2.377 274 Y HA 0.369 4.918 4.550 -0.001 0.000 0.330 274 Y C 0.791 176.738 175.900 0.079 0.000 1.108 274 Y CA 0.386 58.523 58.100 0.062 0.000 1.308 274 Y CB 1.333 39.836 38.460 0.073 0.000 1.216 274 Y HN 0.862 nan 8.280 nan 0.000 0.518 275 T N 0.345 114.417 114.554 -0.804 0.000 3.170 275 T HA 0.210 4.559 4.350 -0.001 0.000 0.288 275 T C 1.407 175.604 174.700 -0.838 0.000 0.992 275 T CA 0.188 61.871 62.100 -0.694 0.000 0.909 275 T CB -0.064 68.375 68.868 -0.715 0.000 1.133 275 T HN 0.752 nan 8.240 nan 0.000 0.530 276 G N 1.087 109.008 108.800 -1.466 0.000 2.598 276 G HA2 0.058 4.017 3.960 -0.001 0.000 0.215 276 G HA3 0.058 4.017 3.960 -0.001 0.000 0.215 276 G C 0.074 174.887 174.900 -0.145 0.000 1.131 276 G CA -0.081 44.678 45.100 -0.569 0.000 0.785 276 G HN 0.445 nan 8.290 nan 0.000 0.539 277 D N 0.408 120.720 120.400 -0.148 0.000 2.350 277 D HA 0.217 4.856 4.640 -0.001 0.000 0.249 277 D C -0.993 175.333 176.300 0.042 0.000 1.119 277 D CA -1.909 52.131 54.000 0.066 0.000 0.886 277 D CB 1.865 42.746 40.800 0.135 0.000 1.195 277 D HN 0.038 nan 8.370 nan 0.000 0.437 278 P HA -0.091 nan 4.420 nan 0.000 0.223 278 P C 0.227 177.555 177.300 0.046 0.000 1.151 278 P CA 0.808 63.935 63.100 0.046 0.000 0.787 278 P CB 0.312 32.033 31.700 0.034 0.000 0.788 279 D N -1.434 118.995 120.400 0.047 0.000 2.427 279 D HA -0.001 4.639 4.640 -0.001 0.000 0.224 279 D C 0.216 176.545 176.300 0.047 0.000 1.157 279 D CA -0.901 53.125 54.000 0.044 0.000 0.828 279 D CB -1.554 39.269 40.800 0.038 0.000 0.974 279 D HN -0.047 nan 8.370 nan 0.000 0.498 280 N N 2.144 120.874 118.700 0.049 0.000 2.223 280 N HA -0.020 4.719 4.740 -0.001 0.000 0.271 280 N C -2.316 173.228 175.510 0.056 0.000 1.315 280 N CA -0.539 52.540 53.050 0.048 0.000 0.835 280 N CB 0.369 38.876 38.487 0.034 0.000 1.066 280 N HN -0.025 nan 8.380 nan 0.000 0.486 281 P HA 0.059 nan 4.420 nan 0.000 0.267 281 P C -0.631 176.696 177.300 0.046 0.000 1.209 281 P CA -0.204 62.913 63.100 0.028 0.000 0.763 281 P CB 0.384 32.081 31.700 -0.005 0.000 0.816 282 T N 1.380 115.964 114.554 0.051 0.000 2.913 282 T HA 0.542 4.891 4.350 -0.001 0.000 0.297 282 T C 0.126 174.850 174.700 0.040 0.000 1.029 282 T CA -0.561 61.582 62.100 0.071 0.000 1.104 282 T CB 0.303 69.217 68.868 0.078 0.000 0.964 282 T HN 0.157 nan 8.240 nan 0.000 0.532 283 I N 2.130 122.735 120.570 0.058 0.000 2.436 283 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 283 I C -0.053 176.094 176.117 0.051 0.000 1.010 283 I CA -0.792 60.502 61.300 -0.011 0.000 1.098 283 I CB 2.281 40.266 38.000 -0.025 0.000 1.266 283 I HN 0.676 nan 8.210 nan 0.000 0.434 284 T N 4.408 118.952 114.554 -0.017 0.000 2.779 284 T HA 0.423 4.772 4.350 -0.001 0.000 0.280 284 T C -1.062 173.646 174.700 0.014 0.000 0.987 284 T CA -0.414 61.740 62.100 0.090 0.000 0.966 284 T CB 0.662 69.585 68.868 0.092 0.000 0.933 284 T HN 0.278 nan 8.240 nan 0.000 0.442 285 W N 2.313 123.651 121.300 0.062 0.000 2.570 285 W HA 0.454 5.113 4.660 -0.001 0.000 0.337 285 W C 0.650 177.218 176.519 0.083 0.000 1.067 285 W CA -0.874 56.510 57.345 0.064 0.000 1.229 285 W CB 0.688 30.160 29.460 0.019 0.000 1.355 285 W HN 0.473 nan 8.180 nan 0.000 0.555 286 N N 1.382 120.281 118.700 0.332 0.000 2.520 286 N HA -0.001 4.738 4.740 -0.001 0.000 0.273 286 N C 0.801 176.364 175.510 0.089 0.000 1.155 286 N CA -0.005 53.193 53.050 0.247 0.000 0.967 286 N CB 1.828 40.528 38.487 0.355 0.000 1.092 286 N HN 0.502 nan 8.380 nan 0.000 0.457 287 V N 4.354 124.215 119.914 -0.089 0.000 2.568 287 V HA -0.180 3.940 4.120 -0.001 0.000 0.253 287 V C 1.489 177.229 176.094 -0.591 0.000 1.072 287 V CA 1.672 63.711 62.300 -0.434 0.000 1.084 287 V CB -0.804 30.495 31.823 -0.873 0.000 0.676 287 V HN 0.682 nan 8.190 nan 0.000 0.469 288 H N -1.058 117.828 119.070 -0.306 0.000 2.539 288 H HA 0.155 4.711 4.556 -0.001 0.000 0.267 288 H C 0.575 175.338 175.328 -0.943 0.000 0.982 288 H CA 0.332 56.040 56.048 -0.567 0.000 1.146 288 H CB -0.030 29.356 29.762 -0.626 0.000 1.382 288 H HN 0.439 nan 8.280 nan 0.000 0.577 289 D N 1.439 121.399 120.400 -0.734 0.000 2.346 289 D HA -0.081 4.559 4.640 -0.001 0.000 0.260 289 D C 1.052 177.082 176.300 -0.450 0.000 1.252 289 D CA -0.021 53.433 54.000 -0.909 0.000 0.895 289 D CB 0.361 41.100 40.800 -0.100 0.000 1.097 289 D HN 0.067 nan 8.370 nan 0.000 0.489 290 N N 2.856 121.300 118.700 -0.427 0.000 2.609 290 N HA -0.104 4.635 4.740 -0.001 0.000 0.190 290 N C 0.861 176.326 175.510 -0.075 0.000 1.157 290 N CA 0.823 53.777 53.050 -0.160 0.000 0.918 290 N CB 0.211 38.696 38.487 -0.003 0.000 0.978 290 N HN 0.492 nan 8.380 nan 0.000 0.448 291 Q N -0.818 118.966 119.800 -0.027 0.000 2.247 291 Q HA 0.098 4.438 4.340 -0.001 0.000 0.204 291 Q C 1.458 177.475 176.000 0.028 0.000 0.872 291 Q CA -0.209 55.630 55.803 0.062 0.000 0.951 291 Q CB 0.471 29.244 28.738 0.058 0.000 1.099 291 Q HN 0.491 nan 8.270 nan 0.000 0.501 292 R N 0.117 120.508 120.500 -0.181 0.000 2.093 292 R HA 0.031 4.370 4.340 -0.001 0.000 0.224 292 R C 1.640 177.525 176.300 -0.692 0.000 1.101 292 R CA 0.728 56.410 56.100 -0.696 0.000 0.979 292 R CB 0.105 30.180 30.300 -0.374 0.000 0.877 292 R HN 0.047 nan 8.270 nan 0.000 0.441 293 R N 0.056 120.332 120.500 -0.374 0.000 2.121 293 R HA 0.101 4.441 4.340 -0.001 0.000 0.206 293 R C -0.211 175.960 176.300 -0.215 0.000 1.094 293 R CA 0.637 56.537 56.100 -0.334 0.000 1.055 293 R CB 0.210 30.307 30.300 -0.338 0.000 0.964 293 R HN 0.158 nan 8.270 nan 0.000 0.473 294 D N -0.134 120.175 120.400 -0.152 0.000 2.414 294 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 294 D C 0.393 176.681 176.300 -0.019 0.000 1.070 294 D CA -0.436 53.517 54.000 -0.079 0.000 0.839 294 D CB 0.700 41.475 40.800 -0.042 0.000 1.079 294 D HN 0.171 nan 8.370 nan 0.000 0.521 295 W N 4.575 125.698 121.300 -0.294 0.000 2.364 295 W HA -0.129 4.531 4.660 -0.001 0.000 0.281 295 W C -0.024 176.547 176.519 0.088 0.000 1.219 295 W CA 0.243 57.505 57.345 -0.138 0.000 1.220 295 W CB 0.125 29.483 29.460 -0.171 0.000 1.127 295 W HN 0.615 nan 8.180 nan 0.000 0.556 296 W N 0.240 121.590 121.300 0.083 0.000 3.256 296 W HA 0.285 4.944 4.660 -0.001 0.000 0.269 296 W C 1.841 178.337 176.519 -0.037 0.000 1.310 296 W CA 0.556 57.884 57.345 -0.029 0.000 1.673 296 W CB -1.396 28.081 29.460 0.029 0.000 1.115 296 W HN 0.207 nan 8.180 nan 0.000 0.686 297 G N 1.065 109.946 108.800 0.135 0.000 2.162 297 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 297 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 297 G C 0.405 175.336 174.900 0.051 0.000 0.976 297 G CA -0.021 45.121 45.100 0.070 0.000 0.655 297 G HN 0.156 nan 8.290 nan 0.000 0.533 298 N N 1.841 120.599 118.700 0.097 0.000 2.441 298 N HA 0.301 5.040 4.740 -0.001 0.000 0.251 298 N C -1.948 173.560 175.510 -0.003 0.000 1.242 298 N CA -0.546 52.547 53.050 0.071 0.000 0.898 298 N CB 0.750 39.307 38.487 0.118 0.000 1.100 298 N HN 0.257 nan 8.380 nan 0.000 0.443 299 P HA 0.066 nan 4.420 nan 0.000 0.275 299 P C -0.477 176.777 177.300 -0.075 0.000 1.228 299 P CA -0.259 62.817 63.100 -0.040 0.000 0.786 299 P CB 0.696 32.399 31.700 0.006 0.000 0.927 300 V N 3.881 123.738 119.914 -0.094 0.000 2.408 300 V HA 0.050 4.169 4.120 -0.001 0.000 0.267 300 V C 1.005 177.033 176.094 -0.110 0.000 1.047 300 V CA -0.581 61.594 62.300 -0.209 0.000 0.937 300 V CB 0.808 32.430 31.823 -0.336 0.000 0.999 300 V HN 0.439 nan 8.190 nan 0.000 0.472 301 V N 4.773 124.616 119.914 -0.118 0.000 2.694 301 V HA 0.150 4.269 4.120 -0.001 0.000 0.306 301 V C -1.318 174.801 176.094 0.042 0.000 1.054 301 V CA -0.683 61.597 62.300 -0.034 0.000 1.161 301 V CB 0.296 32.105 31.823 -0.022 0.000 0.916 301 V HN 0.680 nan 8.190 nan 0.000 0.490 302 P HA -0.110 nan 4.420 nan 0.000 0.218 302 P C 1.964 179.362 177.300 0.164 0.000 1.149 302 P CA 1.903 65.113 63.100 0.184 0.000 0.817 302 P CB -0.049 31.728 31.700 0.128 0.000 0.785 303 S N -2.341 113.414 115.700 0.091 0.000 2.419 303 S HA -0.204 4.265 4.470 -0.001 0.000 0.235 303 S C 1.915 176.544 174.600 0.048 0.000 1.019 303 S CA 0.544 58.777 58.200 0.054 0.000 0.982 303 S CB -1.774 61.436 63.200 0.017 0.000 0.789 303 S HN 0.222 nan 8.310 nan 0.000 0.490 304 W N 1.194 122.411 121.300 -0.137 0.000 2.374 304 W HA -0.035 4.625 4.660 -0.000 0.000 0.288 304 W C 1.455 177.922 176.519 -0.088 0.000 1.218 304 W CA 1.090 58.311 57.345 -0.206 0.000 1.245 304 W CB -0.204 29.002 29.460 -0.424 0.000 1.126 304 W HN 0.317 nan 8.180 nan 0.000 0.545 305 Y N -1.069 119.397 120.300 0.277 0.000 2.490 305 Y HA -0.021 4.528 4.550 -0.001 0.000 0.285 305 Y C 2.724 178.664 175.900 0.066 0.000 1.117 305 Y CA 1.669 59.879 58.100 0.183 0.000 1.262 305 Y CB -0.887 37.675 38.460 0.170 0.000 1.043 305 Y HN -0.012 nan 8.280 nan 0.000 0.553 306 T N -3.693 110.963 114.554 0.171 0.000 3.034 306 T HA 0.116 4.466 4.350 -0.001 0.000 0.248 306 T C 0.469 175.167 174.700 -0.003 0.000 1.040 306 T CA 0.090 62.239 62.100 0.082 0.000 1.107 306 T CB 0.127 69.038 68.868 0.073 0.000 0.932 306 T HN -0.151 nan 8.240 nan 0.000 0.474 307 E N 1.611 121.771 120.200 -0.067 0.000 2.204 307 E HA 0.791 5.140 4.350 -0.001 0.000 0.276 307 E C -0.572 175.885 176.600 -0.238 0.000 0.974 307 E CA -0.552 55.773 56.400 -0.125 0.000 0.815 307 E CB 1.821 31.449 29.700 -0.120 0.000 1.119 307 E HN 0.585 nan 8.360 nan 0.000 0.393 308 A N 1.406 124.116 122.820 -0.182 0.000 2.586 308 A HA 0.511 4.831 4.320 -0.001 0.000 0.291 308 A C -0.828 176.702 177.584 -0.090 0.000 1.062 308 A CA -0.715 51.201 52.037 -0.201 0.000 0.666 308 A CB 1.086 19.983 19.000 -0.173 0.000 1.281 308 A HN 0.394 nan 8.150 nan 0.000 0.421 309 S N 0.808 116.490 115.700 -0.031 0.000 2.565 309 S HA 0.368 4.837 4.470 -0.001 0.000 0.274 309 S C 0.185 174.789 174.600 0.007 0.000 1.309 309 S CA -0.457 57.767 58.200 0.041 0.000 1.043 309 S CB 0.696 64.017 63.200 0.202 0.000 0.939 309 S HN 0.565 nan 8.310 nan 0.000 0.504 310 K N 1.206 121.604 120.400 -0.003 0.000 2.397 310 K HA 0.248 4.567 4.320 -0.001 0.000 0.265 310 K C 0.028 176.601 176.600 -0.046 0.000 0.982 310 K CA -0.238 56.025 56.287 -0.039 0.000 0.931 310 K CB 0.253 32.731 32.500 -0.037 0.000 0.943 310 K HN 0.456 nan 8.250 nan 0.000 0.501 311 V N -0.153 119.697 119.914 -0.106 0.000 2.864 311 V HA 0.557 4.676 4.120 -0.001 0.000 0.314 311 V C -0.690 175.328 176.094 -0.126 0.000 1.073 311 V CA -1.150 61.076 62.300 -0.123 0.000 0.956 311 V CB 1.357 33.064 31.823 -0.193 0.000 1.023 311 V HN 0.551 nan 8.190 nan 0.000 0.435 312 L N 2.729 123.887 121.223 -0.108 0.000 2.344 312 L HA 0.598 4.937 4.340 -0.001 0.000 0.272 312 L C 0.026 176.834 176.870 -0.104 0.000 1.035 312 L CA -0.729 54.056 54.840 -0.093 0.000 0.807 312 L CB 1.613 43.630 42.059 -0.071 0.000 1.237 312 L HN 0.993 nan 8.230 nan 0.000 0.442 313 D N 0.785 121.133 120.400 -0.088 0.000 2.478 313 D HA 0.154 4.793 4.640 -0.001 0.000 0.269 313 D C 0.869 177.134 176.300 -0.059 0.000 1.232 313 D CA -0.477 53.475 54.000 -0.079 0.000 1.059 313 D CB 0.699 41.457 40.800 -0.070 0.000 1.104 313 D HN 0.362 nan 8.370 nan 0.000 0.566 314 L N -0.711 120.487 121.223 -0.042 0.000 2.456 314 L HA -0.038 4.301 4.340 -0.001 0.000 0.224 314 L C 0.940 177.816 176.870 0.012 0.000 1.148 314 L CA 0.862 55.692 54.840 -0.016 0.000 0.825 314 L CB -0.356 41.708 42.059 0.009 0.000 0.937 314 L HN 0.349 nan 8.230 nan 0.000 0.450 315 D N -0.024 120.376 120.400 -0.001 0.000 2.340 315 D HA 0.064 4.703 4.640 -0.001 0.000 0.220 315 D C 1.618 177.918 176.300 0.000 0.000 1.039 315 D CA 0.982 54.985 54.000 0.006 0.000 0.866 315 D CB 0.689 41.489 40.800 -0.001 0.000 0.913 315 D HN 0.350 nan 8.370 nan 0.000 0.523 316 G N 1.182 109.975 108.800 -0.012 0.000 2.141 316 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 316 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 316 G C 0.161 175.046 174.900 -0.025 0.000 0.982 316 G CA -0.381 44.709 45.100 -0.017 0.000 0.662 316 G HN 0.184 nan 8.290 nan 0.000 0.527 317 N N -0.181 118.500 118.700 -0.031 0.000 2.492 317 N HA 0.499 5.238 4.740 -0.001 0.000 0.289 317 N C 0.485 175.963 175.510 -0.052 0.000 1.133 317 N CA -0.384 52.644 53.050 -0.037 0.000 0.961 317 N CB 1.817 40.284 38.487 -0.034 0.000 1.186 317 N HN 0.059 nan 8.380 nan 0.000 0.493 318 V N 2.165 122.047 119.914 -0.053 0.000 2.572 318 V HA -0.016 4.103 4.120 -0.001 0.000 0.291 318 V C 0.867 176.911 176.094 -0.084 0.000 1.039 318 V CA -0.205 62.055 62.300 -0.068 0.000 1.055 318 V CB 0.372 32.160 31.823 -0.059 0.000 0.969 318 V HN 0.442 nan 8.190 nan 0.000 0.482 319 Q N 3.245 122.976 119.800 -0.114 0.000 2.364 319 Q HA 0.150 4.490 4.340 -0.001 0.000 0.267 319 Q C 0.255 176.179 176.000 -0.125 0.000 0.999 319 Q CA 0.085 55.806 55.803 -0.136 0.000 0.886 319 Q CB 0.735 29.351 28.738 -0.204 0.000 1.243 319 Q HN 0.703 nan 8.270 nan 0.000 0.415 320 E N 1.722 121.857 120.200 -0.109 0.000 2.437 320 E HA 0.047 4.396 4.350 -0.001 0.000 0.263 320 E C -0.314 176.218 176.600 -0.112 0.000 1.030 320 E CA 0.310 56.653 56.400 -0.094 0.000 0.934 320 E CB 0.533 30.186 29.700 -0.079 0.000 0.943 320 E HN 0.383 nan 8.360 nan 0.000 0.444 321 I N 3.346 123.861 120.570 -0.092 0.000 2.404 321 I HA 0.226 4.396 4.170 -0.001 0.000 0.293 321 I C -0.527 175.549 176.117 -0.068 0.000 0.992 321 I CA -0.788 60.457 61.300 -0.091 0.000 1.149 321 I CB 1.113 39.066 38.000 -0.078 0.000 1.315 321 I HN 0.294 nan 8.210 nan 0.000 0.446 322 I N 6.582 127.112 120.570 -0.067 0.000 2.392 322 I HA 0.274 4.444 4.170 -0.001 0.000 0.295 322 I C -0.045 176.052 176.117 -0.034 0.000 0.985 322 I CA -0.249 61.022 61.300 -0.049 0.000 1.221 322 I CB 1.246 39.216 38.000 -0.050 0.000 1.366 322 I HN 0.321 nan 8.210 nan 0.000 0.467 323 L N 5.761 126.968 121.223 -0.026 0.000 2.410 323 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 323 L C 0.861 177.723 176.870 -0.013 0.000 1.144 323 L CA -0.251 54.579 54.840 -0.016 0.000 0.863 323 L CB 0.158 42.210 42.059 -0.012 0.000 1.140 323 L HN 0.591 nan 8.230 nan 0.000 0.463 324 R N 1.596 122.093 120.500 -0.006 0.000 2.489 324 R HA 0.014 4.354 4.340 -0.001 0.000 0.287 324 R C 0.891 177.188 176.300 -0.006 0.000 1.053 324 R CA 0.507 56.603 56.100 -0.006 0.000 1.036 324 R CB 0.738 31.039 30.300 0.002 0.000 0.966 324 R HN 0.814 nan 8.270 nan 0.000 0.432 325 T N -0.780 113.767 114.554 -0.012 0.000 2.990 325 T HA 0.083 4.432 4.350 -0.001 0.000 0.249 325 T C 0.305 174.997 174.700 -0.013 0.000 1.039 325 T CA -0.322 61.773 62.100 -0.009 0.000 1.036 325 T CB 0.192 69.053 68.868 -0.010 0.000 0.994 325 T HN 0.466 nan 8.240 nan 0.000 0.489 326 D N 2.827 123.208 120.400 -0.032 0.000 2.362 326 D HA 0.194 4.834 4.640 -0.001 0.000 0.238 326 D C -0.062 176.217 176.300 -0.034 0.000 1.212 326 D CA -0.001 53.963 54.000 -0.059 0.000 0.902 326 D CB 0.242 40.968 40.800 -0.122 0.000 1.180 326 D HN 0.245 nan 8.370 nan 0.000 0.445 327 D N -0.359 120.025 120.400 -0.028 0.000 2.449 327 D HA -0.008 4.631 4.640 -0.001 0.000 0.236 327 D C 0.150 176.543 176.300 0.155 0.000 1.149 327 D CA 0.359 54.408 54.000 0.081 0.000 0.878 327 D CB 0.384 41.288 40.800 0.173 0.000 1.198 327 D HN 0.063 nan 8.370 nan 0.000 0.446 328 S N 0.868 116.650 115.700 0.138 0.000 2.489 328 S HA 0.040 4.509 4.470 -0.001 0.000 0.277 328 S C 1.119 175.741 174.600 0.036 0.000 1.230 328 S CA -0.593 57.660 58.200 0.089 0.000 1.053 328 S CB 1.036 64.245 63.200 0.016 0.000 0.955 328 S HN 0.448 nan 8.310 nan 0.000 0.488 329 E N 3.758 123.938 120.200 -0.034 0.000 2.085 329 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 329 E C 1.772 177.989 176.600 -0.637 0.000 0.994 329 E CA 1.460 57.602 56.400 -0.431 0.000 0.801 329 E CB -0.153 29.316 29.700 -0.386 0.000 0.743 329 E HN 0.856 nan 8.360 nan 0.000 0.453 330 L N 0.801 121.578 121.223 -0.743 0.000 1.989 330 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 330 L C 2.301 179.033 176.870 -0.230 0.000 1.071 330 L CA 1.640 56.128 54.840 -0.586 0.000 0.749 330 L CB -0.215 41.668 42.059 -0.292 0.000 0.890 330 L HN 0.133 nan 8.230 nan 0.000 0.431 331 E N -0.187 119.934 120.200 -0.132 0.000 2.077 331 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 331 E C 2.174 178.770 176.600 -0.006 0.000 0.989 331 E CA 1.803 58.186 56.400 -0.029 0.000 0.800 331 E CB -0.536 29.172 29.700 0.014 0.000 0.746 331 E HN 0.640 nan 8.360 nan 0.000 0.452 332 V N -0.498 119.390 119.914 -0.043 0.000 3.217 332 V HA -0.035 4.084 4.120 -0.001 0.000 0.264 332 V C 1.996 178.075 176.094 -0.024 0.000 1.135 332 V CA 1.840 64.152 62.300 0.020 0.000 1.142 332 V CB -0.664 31.158 31.823 -0.002 0.000 0.754 332 V HN 0.267 nan 8.190 nan 0.000 0.484 333 T N -0.783 113.686 114.554 -0.142 0.000 3.056 333 T HA 0.267 4.616 4.350 -0.001 0.000 0.243 333 T C 1.551 176.231 174.700 -0.033 0.000 0.995 333 T CA 0.967 62.984 62.100 -0.138 0.000 1.091 333 T CB 0.006 68.729 68.868 -0.241 0.000 0.990 333 T HN 0.655 nan 8.240 nan 0.000 0.464 334 I N -0.882 119.675 120.570 -0.023 0.000 4.240 334 I HA 0.585 4.755 4.170 -0.001 0.000 0.331 334 I C 1.027 177.179 176.117 0.059 0.000 1.381 334 I CA -0.915 60.408 61.300 0.037 0.000 1.136 334 I CB 0.070 38.104 38.000 0.056 0.000 1.137 334 I HN 0.218 nan 8.210 nan 0.000 0.411 335 G N 0.893 109.720 108.800 0.045 0.000 2.621 335 G HA2 0.424 4.383 3.960 -0.001 0.000 0.271 335 G HA3 0.424 4.383 3.960 -0.001 0.000 0.271 335 G C 1.026 175.978 174.900 0.087 0.000 1.236 335 G CA 0.140 45.275 45.100 0.059 0.000 0.958 335 G HN 0.270 nan 8.290 nan 0.000 0.512 336 A N -0.759 122.110 122.820 0.082 0.000 1.978 336 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 336 A C 1.553 179.203 177.584 0.109 0.000 1.170 336 A CA 1.943 54.034 52.037 0.090 0.000 0.636 336 A CB -0.103 18.941 19.000 0.073 0.000 0.810 336 A HN 0.466 nan 8.150 nan 0.000 0.448 337 D N -0.760 119.708 120.400 0.113 0.000 2.424 337 D HA 0.259 4.898 4.640 -0.001 0.000 0.220 337 D C 0.736 177.150 176.300 0.190 0.000 1.150 337 D CA 0.539 54.620 54.000 0.136 0.000 0.831 337 D CB 0.234 41.102 40.800 0.112 0.000 0.981 337 D HN 0.370 nan 8.370 nan 0.000 0.500 338 G N 0.502 109.416 108.800 0.189 0.000 2.511 338 G HA2 0.583 4.542 3.960 -0.001 0.000 0.316 338 G HA3 0.583 4.542 3.960 -0.001 0.000 0.316 338 G C -0.679 174.418 174.900 0.329 0.000 1.210 338 G CA -0.589 44.646 45.100 0.225 0.000 0.969 338 G HN 0.092 nan 8.290 nan 0.000 0.492 339 F N -1.108 118.903 119.950 0.102 0.000 2.693 339 F HA 0.792 5.318 4.527 -0.001 0.000 0.309 339 F C -0.472 175.387 175.800 0.098 0.000 1.129 339 F CA -1.128 56.867 58.000 -0.008 0.000 0.948 339 F CB 1.537 40.429 39.000 -0.180 0.000 1.315 339 F HN 0.806 nan 8.300 nan 0.000 0.447 340 S N 1.282 116.984 115.700 0.004 0.000 2.618 340 S HA 0.901 5.370 4.470 -0.001 0.000 0.277 340 S C -1.347 173.351 174.600 0.163 0.000 1.138 340 S CA -0.731 57.421 58.200 -0.080 0.000 0.844 340 S CB 2.044 65.203 63.200 -0.067 0.000 1.127 340 S HN 1.377 nan 8.310 nan 0.000 0.474 341 F N -1.380 118.652 119.950 0.138 0.000 2.593 341 F HA 0.798 5.325 4.527 -0.000 0.000 0.320 341 F C 0.764 176.632 175.800 0.113 0.000 1.060 341 F CA -0.955 57.116 58.000 0.118 0.000 0.940 341 F CB 1.184 40.279 39.000 0.158 0.000 1.268 341 F HN 0.494 nan 8.300 nan 0.000 0.475 342 T N -0.197 114.563 114.554 0.343 0.000 2.953 342 T HA 0.205 4.554 4.350 -0.001 0.000 0.247 342 T C 0.469 175.390 174.700 0.368 0.000 1.029 342 T CA 0.626 62.880 62.100 0.258 0.000 1.144 342 T CB -0.122 68.829 68.868 0.138 0.000 0.870 342 T HN 0.458 nan 8.240 nan 0.000 0.446 343 R N 1.125 121.817 120.500 0.321 0.000 2.437 343 R HA 0.679 5.018 4.340 -0.001 0.000 0.310 343 R C -0.651 175.616 176.300 -0.056 0.000 0.955 343 R CA -0.571 55.638 56.100 0.181 0.000 0.851 343 R CB 1.411 31.750 30.300 0.065 0.000 1.161 343 R HN 0.242 nan 8.270 nan 0.000 0.446 344 A N 1.765 124.344 122.820 -0.401 0.000 2.566 344 A HA 0.358 4.677 4.320 -0.001 0.000 0.245 344 A C 1.376 178.716 177.584 -0.407 0.000 1.056 344 A CA 1.102 52.575 52.037 -0.940 0.000 0.757 344 A CB -0.532 18.063 19.000 -0.674 0.000 0.979 344 A HN 1.018 nan 8.150 nan 0.000 0.508 345 G N 1.735 110.326 108.800 -0.349 0.000 2.176 345 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 345 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 345 G C 0.017 174.864 174.900 -0.090 0.000 0.979 345 G CA 0.474 45.477 45.100 -0.162 0.000 0.641 345 G HN 1.038 nan 8.290 nan 0.000 0.530 346 D N 0.185 120.543 120.400 -0.070 0.000 2.329 346 D HA 0.527 5.166 4.640 -0.001 0.000 0.232 346 D C 1.206 177.516 176.300 0.015 0.000 1.088 346 D CA -0.536 53.452 54.000 -0.020 0.000 0.835 346 D CB 1.362 42.158 40.800 -0.007 0.000 1.078 346 D HN 0.129 nan 8.370 nan 0.000 0.495 347 E N 2.463 122.670 120.200 0.012 0.000 2.150 347 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 347 E C -0.114 176.492 176.600 0.011 0.000 0.985 347 E CA 0.557 56.981 56.400 0.040 0.000 0.814 347 E CB 0.041 29.747 29.700 0.010 0.000 0.752 347 E HN 0.429 nan 8.360 nan 0.000 0.466 348 D N -0.799 119.595 120.400 -0.011 0.000 2.417 348 D HA 0.227 4.867 4.640 -0.001 0.000 0.250 348 D C 0.723 176.990 176.300 -0.055 0.000 1.166 348 D CA 1.228 55.210 54.000 -0.031 0.000 0.881 348 D CB 0.445 41.234 40.800 -0.017 0.000 1.164 348 D HN 0.319 nan 8.370 nan 0.000 0.467 349 G N 2.465 111.186 108.800 -0.132 0.000 2.148 349 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 349 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 349 G C 0.346 174.995 174.900 -0.419 0.000 0.981 349 G CA 0.420 45.391 45.100 -0.216 0.000 0.670 349 G HN 0.562 nan 8.290 nan 0.000 0.528 350 S N -0.753 114.716 115.700 -0.386 0.000 2.608 350 S HA 0.784 5.254 4.470 -0.001 0.000 0.291 350 S C -0.745 173.466 174.600 -0.647 0.000 1.146 350 S CA -0.394 57.592 58.200 -0.355 0.000 1.043 350 S CB 1.036 64.235 63.200 -0.003 0.000 1.037 350 S HN 0.326 nan 8.310 nan 0.000 0.520 351 Y N 1.210 121.487 120.300 -0.039 0.000 2.361 351 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 351 Y C 0.252 176.070 175.900 -0.138 0.000 0.965 351 Y CA -0.744 57.352 58.100 -0.006 0.000 1.091 351 Y CB 1.175 39.651 38.460 0.026 0.000 1.182 351 Y HN 0.592 nan 8.280 nan 0.000 0.450 352 H N 1.596 120.820 119.070 0.258 0.000 2.589 352 H HA 0.380 4.935 4.556 -0.002 0.000 0.335 352 H C 0.775 176.209 175.328 0.177 0.000 1.019 352 H CA -0.331 55.845 56.048 0.214 0.000 1.213 352 H CB 1.933 31.766 29.762 0.119 0.000 1.472 352 H HN 0.969 nan 8.280 nan 0.000 0.508 353 G N 3.316 112.271 108.800 0.258 0.000 2.168 353 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 353 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 353 G C 0.118 175.111 174.900 0.155 0.000 0.997 353 G CA 0.982 46.193 45.100 0.184 0.000 0.708 353 G HN 0.787 nan 8.290 nan 0.000 0.520 354 Q N -2.227 117.672 119.800 0.166 0.000 2.782 354 Q HA 0.794 5.133 4.340 -0.001 0.000 0.308 354 Q C -0.199 175.865 176.000 0.107 0.000 0.883 354 Q CA -0.531 55.352 55.803 0.134 0.000 0.755 354 Q CB 0.531 29.350 28.738 0.135 0.000 1.454 354 Q HN 1.337 nan 8.270 nan 0.000 0.452 355 A N 0.975 123.832 122.820 0.062 0.000 2.246 355 A HA 0.655 4.975 4.320 -0.001 0.000 0.291 355 A C 0.205 177.627 177.584 -0.270 0.000 1.103 355 A CA 0.024 52.040 52.037 -0.035 0.000 0.844 355 A CB 0.451 19.474 19.000 0.038 0.000 1.136 355 A HN 0.832 nan 8.150 nan 0.000 0.500 356 S N 0.028 115.391 115.700 -0.562 0.000 2.596 356 S HA 0.347 4.817 4.470 -0.001 0.000 0.260 356 S C 0.036 174.393 174.600 -0.405 0.000 1.336 356 S CA 0.180 57.721 58.200 -1.098 0.000 0.993 356 S CB 0.346 63.063 63.200 -0.805 0.000 0.923 356 S HN 0.762 nan 8.310 nan 0.000 0.567 357 K N -0.332 119.874 120.400 -0.323 0.000 3.341 357 K HA -0.178 4.141 4.320 -0.001 0.000 0.305 357 K C 0.893 177.270 176.600 -0.371 0.000 1.270 357 K CA 1.071 57.268 56.287 -0.150 0.000 0.897 357 K CB -2.415 30.091 32.500 0.010 0.000 1.264 357 K HN 1.962 nan 8.250 nan 0.000 0.468 358 G N -0.513 108.107 108.800 -0.301 0.000 2.144 358 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 358 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 358 G C -0.119 174.521 174.900 -0.432 0.000 0.988 358 G CA 0.102 44.993 45.100 -0.347 0.000 0.659 358 G HN 0.162 nan 8.290 nan 0.000 0.522 359 F N 0.682 120.623 119.950 -0.016 0.000 2.458 359 F HA 0.750 5.277 4.527 -0.001 0.000 0.330 359 F C 0.752 176.556 175.800 0.007 0.000 1.082 359 F CA -0.750 57.247 58.000 -0.005 0.000 0.995 359 F CB 1.511 40.500 39.000 -0.017 0.000 1.170 359 F HN -0.129 nan 8.300 nan 0.000 0.478 360 K N 1.336 121.879 120.400 0.239 0.000 2.306 360 K HA 0.601 4.920 4.320 -0.001 0.000 0.236 360 K C -0.996 175.682 176.600 0.130 0.000 1.013 360 K CA -1.036 55.341 56.287 0.151 0.000 0.857 360 K CB 1.902 34.473 32.500 0.117 0.000 1.214 360 K HN 0.461 nan 8.250 nan 0.000 0.449 361 L N 1.595 122.876 121.223 0.096 0.000 2.455 361 L HA 0.112 4.452 4.340 -0.001 0.000 0.272 361 L C 1.081 177.989 176.870 0.062 0.000 1.174 361 L CA -0.181 54.703 54.840 0.073 0.000 0.869 361 L CB 0.276 42.377 42.059 0.070 0.000 1.130 361 L HN 0.725 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.826 108.800 0.044 0.000 5.446 362 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.121 45.100 0.036 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925