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 3bza_1_C DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.586 176.600 -0.023 0.000 1.382 4 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 4 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 5 I N 5.499 126.061 120.570 -0.014 0.000 2.308 5 I HA 0.202 4.374 4.170 0.003 0.000 0.293 5 I C -2.212 173.899 176.117 -0.011 0.000 1.078 5 I CA -1.636 59.651 61.300 -0.023 0.000 1.292 5 I CB 0.470 38.462 38.000 -0.013 0.000 1.423 5 I HN -0.033 nan 8.210 nan 0.000 0.493 6 P HA 0.114 nan 4.420 nan 0.000 0.277 6 P C -0.735 176.528 177.300 -0.062 0.000 1.240 6 P CA -0.744 62.331 63.100 -0.043 0.000 0.798 6 P CB 0.810 32.476 31.700 -0.056 0.000 0.979 7 K N 2.910 123.282 120.400 -0.047 0.000 2.383 7 K HA 0.225 4.546 4.320 0.003 0.000 0.286 7 K C -2.052 174.468 176.600 -0.134 0.000 1.051 7 K CA -1.431 54.819 56.287 -0.062 0.000 0.974 7 K CB -0.517 31.976 32.500 -0.010 0.000 0.968 7 K HN 0.300 nan 8.250 nan 0.000 0.475 8 P HA -0.111 nan 4.420 nan 0.000 0.268 8 P C 0.475 177.690 177.300 -0.142 0.000 1.208 8 P CA -0.307 62.605 63.100 -0.314 0.000 0.777 8 P CB 0.886 32.153 31.700 -0.721 0.000 0.875 9 V N 1.987 121.841 119.914 -0.100 0.000 2.548 9 V HA -0.029 4.093 4.120 0.003 0.000 0.249 9 V C 0.915 177.000 176.094 -0.015 0.000 1.055 9 V CA 1.477 63.750 62.300 -0.044 0.000 1.065 9 V CB -0.956 30.845 31.823 -0.037 0.000 0.681 9 V HN 0.696 nan 8.190 nan 0.000 0.462 10 A N 2.614 125.419 122.820 -0.025 0.000 2.540 10 A HA 0.344 4.666 4.320 0.003 0.000 0.239 10 A C -2.070 175.594 177.584 0.133 0.000 1.061 10 A CA -0.547 51.513 52.037 0.039 0.000 0.758 10 A CB -0.507 18.515 19.000 0.037 0.000 0.991 10 A HN 0.465 nan 8.150 nan 0.000 0.502 11 P HA 0.315 nan 4.420 nan 0.000 0.275 11 P C -0.088 177.234 177.300 0.036 0.000 1.227 11 P CA 0.085 63.223 63.100 0.063 0.000 0.781 11 P CB 0.838 32.539 31.700 0.003 0.000 0.906 12 A N 5.990 128.753 122.820 -0.095 0.000 2.483 12 A HA 0.336 4.658 4.320 0.003 0.000 0.238 12 A C -1.818 175.540 177.584 -0.377 0.000 1.070 12 A CA -0.986 50.733 52.037 -0.531 0.000 0.770 12 A CB -1.283 17.404 19.000 -0.523 0.000 1.008 12 A HN 0.460 nan 8.150 nan 0.000 0.497 13 P HA 0.062 nan 4.420 nan 0.000 0.271 13 P C -0.796 176.354 177.300 -0.250 0.000 1.218 13 P CA -0.179 62.742 63.100 -0.297 0.000 0.780 13 P CB 0.555 32.036 31.700 -0.365 0.000 0.901 14 D N 2.828 123.130 120.400 -0.163 0.000 2.359 14 D HA 0.158 4.800 4.640 0.003 0.000 0.250 14 D C -0.142 176.085 176.300 -0.123 0.000 1.264 14 D CA -0.146 53.766 54.000 -0.145 0.000 0.911 14 D CB -0.491 40.249 40.800 -0.100 0.000 1.056 14 D HN 0.201 nan 8.370 nan 0.000 0.499 15 I N 4.949 125.408 120.570 -0.184 0.000 2.371 15 I HA 0.053 4.225 4.170 0.003 0.000 0.290 15 I C 1.629 177.656 176.117 -0.151 0.000 1.028 15 I CA -0.594 60.616 61.300 -0.150 0.000 1.345 15 I CB 1.565 39.394 38.000 -0.285 0.000 1.407 15 I HN 0.304 nan 8.210 nan 0.000 0.501 16 L N 6.089 127.276 121.223 -0.061 0.000 2.084 16 L HA 0.126 4.468 4.340 0.003 0.000 0.202 16 L C 0.700 177.550 176.870 -0.032 0.000 1.074 16 L CA 0.884 55.701 54.840 -0.038 0.000 0.757 16 L CB -0.163 41.895 42.059 -0.002 0.000 0.918 16 L HN 0.709 nan 8.230 nan 0.000 0.444 17 R N -1.780 118.725 120.500 0.009 0.000 2.829 17 R HA 0.270 4.612 4.340 0.003 0.000 0.283 17 R C -0.844 175.528 176.300 0.121 0.000 1.013 17 R CA -0.834 55.291 56.100 0.042 0.000 0.848 17 R CB 0.147 30.440 30.300 -0.011 0.000 1.291 17 R HN 0.050 nan 8.270 nan 0.000 0.496 18 C N -0.184 119.129 119.300 0.022 0.000 2.679 18 C HA 0.742 5.204 4.460 0.003 0.000 0.417 18 C C 1.281 176.114 174.990 -0.262 0.000 1.302 18 C CA 0.363 59.181 59.018 -0.334 0.000 1.973 18 C CB 0.311 27.470 27.740 -0.968 0.000 2.715 18 C HN 0.952 nan 8.230 nan 0.000 0.628 19 A N 2.074 124.778 122.820 -0.193 0.000 1.917 19 A HA 0.598 4.920 4.320 0.003 0.000 0.200 19 A C 0.214 177.894 177.584 0.159 0.000 1.671 19 A CA 0.623 52.679 52.037 0.031 0.000 1.034 19 A CB 0.049 19.208 19.000 0.265 0.000 1.057 19 A HN 1.644 nan 8.150 nan 0.000 0.507 20 Y N -2.942 117.406 120.300 0.080 0.000 2.656 20 Y HA 0.758 5.310 4.550 0.003 0.000 0.334 20 Y C -0.807 175.147 175.900 0.091 0.000 1.179 20 Y CA -1.217 56.948 58.100 0.108 0.000 1.050 20 Y CB 0.675 39.245 38.460 0.184 0.000 1.308 20 Y HN 0.442 nan 8.280 nan 0.000 0.456 21 A N 1.638 124.551 122.820 0.154 0.000 2.365 21 A HA 0.610 4.932 4.320 0.003 0.000 0.318 21 A C -1.295 176.308 177.584 0.031 0.000 1.091 21 A CA -0.788 51.173 52.037 -0.126 0.000 0.763 21 A CB 1.558 20.453 19.000 -0.175 0.000 1.248 21 A HN 0.798 nan 8.150 nan 0.000 0.442 22 E N 2.444 122.599 120.200 -0.075 0.000 2.109 22 E HA 0.544 4.896 4.350 0.003 0.000 0.278 22 E C -1.504 174.996 176.600 -0.167 0.000 0.954 22 E CA -0.315 56.041 56.400 -0.074 0.000 0.779 22 E CB 0.640 30.326 29.700 -0.023 0.000 1.093 22 E HN 0.619 nan 8.360 nan 0.000 0.401 23 L N 4.661 125.767 121.223 -0.195 0.000 2.313 23 L HA 0.406 4.748 4.340 0.003 0.000 0.283 23 L C -0.399 176.399 176.870 -0.120 0.000 1.013 23 L CA -1.162 53.532 54.840 -0.243 0.000 0.816 23 L CB 1.797 43.628 42.059 -0.380 0.000 1.236 23 L HN 0.350 nan 8.230 nan 0.000 0.419 24 V N 4.076 123.962 119.914 -0.047 0.000 2.555 24 V HA 0.282 4.404 4.120 0.003 0.000 0.286 24 V C 0.240 176.410 176.094 0.126 0.000 1.044 24 V CA -0.404 61.907 62.300 0.018 0.000 1.026 24 V CB 1.493 33.323 31.823 0.012 0.000 0.981 24 V HN 0.554 nan 8.190 nan 0.000 0.480 25 V N 1.860 121.818 119.914 0.073 0.000 2.914 25 V HA 0.653 4.774 4.120 0.003 0.000 0.314 25 V C 0.634 176.745 176.094 0.029 0.000 1.084 25 V CA 0.148 62.497 62.300 0.082 0.000 0.963 25 V CB 1.677 33.557 31.823 0.095 0.000 1.025 25 V HN 0.836 nan 8.190 nan 0.000 0.432 26 T N -2.331 112.227 114.554 0.007 0.000 3.031 26 T HA 0.161 4.512 4.350 0.003 0.000 0.254 26 T C 0.420 175.118 174.700 -0.003 0.000 1.060 26 T CA 1.086 63.181 62.100 -0.007 0.000 1.135 26 T CB -0.018 68.833 68.868 -0.027 0.000 0.896 26 T HN 0.815 nan 8.240 nan 0.000 0.472 27 D N 0.449 120.851 120.400 0.002 0.000 2.440 27 D HA 0.252 4.894 4.640 0.003 0.000 0.252 27 D C 0.621 176.935 176.300 0.023 0.000 1.180 27 D CA -0.540 53.464 54.000 0.007 0.000 0.894 27 D CB 1.777 42.576 40.800 -0.001 0.000 1.111 27 D HN 0.020 nan 8.370 nan 0.000 0.544 28 L N 4.525 125.761 121.223 0.022 0.000 2.042 28 L HA -0.066 4.276 4.340 0.003 0.000 0.210 28 L C 2.201 179.095 176.870 0.041 0.000 1.076 28 L CA 2.318 57.176 54.840 0.030 0.000 0.749 28 L CB -0.358 41.711 42.059 0.017 0.000 0.893 28 L HN 0.526 nan 8.230 nan 0.000 0.432 29 A N -0.915 121.922 122.820 0.029 0.000 1.902 29 A HA -0.224 4.098 4.320 0.003 0.000 0.217 29 A C 2.332 179.943 177.584 0.044 0.000 1.181 29 A CA 1.864 53.919 52.037 0.030 0.000 0.623 29 A CB -0.452 18.558 19.000 0.017 0.000 0.818 29 A HN 0.469 nan 8.150 nan 0.000 0.443 30 K N -0.089 120.334 120.400 0.040 0.000 2.057 30 K HA -0.066 4.256 4.320 0.003 0.000 0.206 30 K C 2.334 178.985 176.600 0.086 0.000 1.050 30 K CA 1.468 57.781 56.287 0.044 0.000 0.935 30 K CB -0.189 32.320 32.500 0.015 0.000 0.715 30 K HN 0.427 nan 8.250 nan 0.000 0.439 31 S N 0.869 116.635 115.700 0.110 0.000 2.382 31 S HA -0.140 4.332 4.470 0.003 0.000 0.228 31 S C 1.885 176.667 174.600 0.303 0.000 1.027 31 S CA 1.007 59.344 58.200 0.228 0.000 0.991 31 S CB -0.155 63.187 63.200 0.237 0.000 0.823 31 S HN 0.294 nan 8.310 nan 0.000 0.469 32 R N 1.553 122.160 120.500 0.178 0.000 2.081 32 R HA -0.104 4.238 4.340 0.003 0.000 0.235 32 R C 1.757 178.127 176.300 0.116 0.000 1.131 32 R CA 1.494 57.678 56.100 0.141 0.000 0.960 32 R CB -0.312 30.029 30.300 0.069 0.000 0.856 32 R HN 0.298 nan 8.270 nan 0.000 0.436 33 N N 0.272 119.028 118.700 0.093 0.000 2.061 33 N HA -0.229 4.513 4.740 0.003 0.000 0.193 33 N C 1.451 176.996 175.510 0.058 0.000 1.030 33 N CA 1.507 54.592 53.050 0.060 0.000 0.856 33 N CB -0.538 37.983 38.487 0.056 0.000 1.023 33 N HN 0.208 nan 8.380 nan 0.000 0.424 34 F N 0.328 120.231 119.950 -0.078 0.000 2.098 34 F HA -0.108 4.421 4.527 0.004 0.000 0.294 34 F C 1.918 177.568 175.800 -0.251 0.000 1.107 34 F CA 1.229 59.106 58.000 -0.206 0.000 1.234 34 F CB -0.470 38.336 39.000 -0.323 0.000 1.002 34 F HN -0.039 nan 8.300 nan 0.000 0.472 35 Y N -0.813 119.530 120.300 0.072 0.000 2.337 35 Y HA -0.077 4.475 4.550 0.003 0.000 0.293 35 Y C 2.225 178.023 175.900 -0.171 0.000 1.123 35 Y CA 1.295 59.348 58.100 -0.079 0.000 1.201 35 Y CB -0.600 37.881 38.460 0.035 0.000 1.011 35 Y HN -0.074 nan 8.280 nan 0.000 0.545 36 V N -0.821 119.102 119.914 0.015 0.000 2.490 36 V HA -0.118 4.004 4.120 0.003 0.000 0.238 36 V C 1.609 177.631 176.094 -0.120 0.000 1.056 36 V CA 1.474 63.734 62.300 -0.066 0.000 1.075 36 V CB -0.334 31.473 31.823 -0.027 0.000 0.746 36 V HN 0.187 nan 8.190 nan 0.000 0.479 37 D N 0.405 120.750 120.400 -0.092 0.000 2.123 37 D HA -0.090 4.552 4.640 0.003 0.000 0.200 37 D C 2.116 178.325 176.300 -0.150 0.000 0.976 37 D CA 1.280 55.220 54.000 -0.100 0.000 0.831 37 D CB -0.100 40.665 40.800 -0.058 0.000 0.974 37 D HN 0.287 nan 8.370 nan 0.000 0.469 38 V N 0.921 120.707 119.914 -0.214 0.000 2.302 38 V HA -0.103 4.019 4.120 0.003 0.000 0.243 38 V C 2.486 178.374 176.094 -0.343 0.000 1.036 38 V CA 1.021 63.147 62.300 -0.290 0.000 1.020 38 V CB -0.346 31.234 31.823 -0.404 0.000 0.657 38 V HN 0.133 nan 8.190 nan 0.000 0.453 39 L N 0.235 121.196 121.223 -0.436 0.000 2.446 39 L HA 0.307 4.649 4.340 0.003 0.000 0.219 39 L C 1.769 178.451 176.870 -0.314 0.000 1.116 39 L CA 0.896 55.496 54.840 -0.399 0.000 0.844 39 L CB -0.465 41.305 42.059 -0.482 0.000 0.970 39 L HN 0.611 nan 8.230 nan 0.000 0.457 40 G N 0.914 109.543 108.800 -0.284 0.000 2.143 40 G HA2 -0.275 3.687 3.960 0.003 0.000 0.248 40 G HA3 -0.275 3.687 3.960 0.003 0.000 0.248 40 G C 0.269 174.910 174.900 -0.432 0.000 0.991 40 G CA -0.137 44.775 45.100 -0.314 0.000 0.689 40 G HN 0.209 nan 8.290 nan 0.000 0.522 41 L N 0.820 121.846 121.223 -0.328 0.000 2.483 41 L HA 0.292 4.634 4.340 0.003 0.000 0.275 41 L C 0.972 177.642 176.870 -0.334 0.000 1.220 41 L CA -0.414 54.252 54.840 -0.289 0.000 0.833 41 L CB 0.355 42.309 42.059 -0.174 0.000 1.102 41 L HN 0.205 nan 8.230 nan 0.000 0.490 42 H N 1.314 120.381 119.070 -0.006 0.000 2.467 42 H HA 0.243 4.801 4.556 0.003 0.000 0.326 42 H C -0.603 174.729 175.328 0.006 0.000 1.094 42 H CA -0.685 55.371 56.048 0.013 0.000 1.253 42 H CB 1.731 31.516 29.762 0.038 0.000 1.439 42 H HN 0.203 nan 8.280 nan 0.000 0.479 43 V N 3.205 123.176 119.914 0.096 0.000 2.470 43 V HA -0.038 4.084 4.120 0.003 0.000 0.276 43 V C 1.000 177.123 176.094 0.048 0.000 1.040 43 V CA 0.303 62.638 62.300 0.058 0.000 1.008 43 V CB 1.182 33.021 31.823 0.026 0.000 0.990 43 V HN 0.835 nan 8.190 nan 0.000 0.477 44 S N 3.285 119.002 115.700 0.028 0.000 2.492 44 S HA 0.231 4.703 4.470 0.003 0.000 0.218 44 S C -0.249 174.378 174.600 0.045 0.000 1.016 44 S CA 0.267 58.411 58.200 -0.092 0.000 0.916 44 S CB 0.152 63.122 63.200 -0.383 0.000 0.791 44 S HN 0.742 nan 8.310 nan 0.000 0.513 45 Y N 1.194 121.498 120.300 0.007 0.000 2.522 45 Y HA 0.388 4.939 4.550 0.003 0.000 0.326 45 Y C -1.953 174.031 175.900 0.140 0.000 1.198 45 Y CA -1.104 57.016 58.100 0.032 0.000 1.112 45 Y CB 0.726 39.123 38.460 -0.104 0.000 1.342 45 Y HN 0.179 nan 8.280 nan 0.000 0.460 46 E N 3.276 123.053 120.200 -0.705 0.000 2.372 46 E HA 0.620 4.972 4.350 0.003 0.000 0.279 46 E C -1.979 174.311 176.600 -0.516 0.000 0.946 46 E CA -0.874 55.310 56.400 -0.360 0.000 0.769 46 E CB 3.046 32.668 29.700 -0.130 0.000 1.230 46 E HN 0.484 nan 8.360 nan 0.000 0.442 47 D N 0.650 120.965 120.400 -0.142 0.000 2.958 47 D HA 0.081 4.722 4.640 0.003 0.000 0.306 47 D C 0.670 176.970 176.300 -0.000 0.000 1.226 47 D CA -0.511 53.455 54.000 -0.057 0.000 1.032 47 D CB -0.051 40.797 40.800 0.080 0.000 1.400 47 D HN 0.452 nan 8.370 nan 0.000 0.587 48 E N -0.299 119.913 120.200 0.020 0.000 2.482 48 E HA -0.043 4.309 4.350 0.003 0.000 0.196 48 E C 0.063 176.679 176.600 0.026 0.000 1.047 48 E CA 0.688 57.098 56.400 0.017 0.000 0.869 48 E CB -0.369 29.341 29.700 0.017 0.000 0.836 48 E HN 0.382 nan 8.360 nan 0.000 0.520 49 N N 0.001 118.728 118.700 0.045 0.000 2.382 49 N HA 0.088 4.830 4.740 0.003 0.000 0.200 49 N C -0.038 175.490 175.510 0.030 0.000 1.122 49 N CA 0.167 53.241 53.050 0.040 0.000 0.870 49 N CB 0.933 39.451 38.487 0.053 0.000 1.176 49 N HN 0.158 nan 8.380 nan 0.000 0.474 50 Q N 0.318 120.153 119.800 0.058 0.000 2.379 50 Q HA 0.560 4.902 4.340 0.003 0.000 0.278 50 Q C -1.206 174.818 176.000 0.041 0.000 1.068 50 Q CA -0.445 55.365 55.803 0.011 0.000 0.816 50 Q CB 3.089 31.854 28.738 0.045 0.000 1.387 50 Q HN 0.021 nan 8.270 nan 0.000 0.413 51 I N 1.633 122.161 120.570 -0.070 0.000 2.436 51 I HA 0.386 4.558 4.170 0.003 0.000 0.289 51 I C -1.280 174.756 176.117 -0.134 0.000 1.010 51 I CA -0.765 60.529 61.300 -0.010 0.000 1.098 51 I CB 1.209 39.197 38.000 -0.021 0.000 1.266 51 I HN 0.513 nan 8.210 nan 0.000 0.434 52 Y N 6.364 126.650 120.300 -0.022 0.000 2.331 52 Y HA 0.676 5.228 4.550 0.003 0.000 0.338 52 Y C -0.284 175.593 175.900 -0.038 0.000 0.992 52 Y CA -0.635 57.423 58.100 -0.068 0.000 1.121 52 Y CB 1.487 39.960 38.460 0.022 0.000 1.184 52 Y HN 0.287 nan 8.280 nan 0.000 0.469 53 L N 4.667 125.938 121.223 0.079 0.000 2.388 53 L HA 0.736 5.078 4.340 0.003 0.000 0.264 53 L C -0.710 176.231 176.870 0.119 0.000 0.998 53 L CA -1.119 53.761 54.840 0.067 0.000 0.817 53 L CB 2.739 44.795 42.059 -0.005 0.000 1.338 53 L HN 0.656 nan 8.230 nan 0.000 0.414 54 R N -0.033 120.539 120.500 0.120 0.000 2.774 54 R HA 0.730 5.072 4.340 0.003 0.000 0.272 54 R C -0.918 175.493 176.300 0.185 0.000 1.000 54 R CA -0.709 55.477 56.100 0.144 0.000 0.906 54 R CB 1.851 32.198 30.300 0.078 0.000 1.227 54 R HN 0.622 nan 8.270 nan 0.000 0.468 55 S N 0.591 116.411 115.700 0.201 0.000 2.681 55 S HA 0.187 4.659 4.470 0.003 0.000 0.270 55 S C 0.647 175.405 174.600 0.264 0.000 1.209 55 S CA -0.760 57.584 58.200 0.239 0.000 0.988 55 S CB 0.449 63.810 63.200 0.267 0.000 1.006 55 S HN 0.585 nan 8.310 nan 0.000 0.558 56 F N 1.215 121.233 119.950 0.115 0.000 2.161 56 F HA -0.017 4.511 4.527 0.002 0.000 0.300 56 F C 2.041 177.868 175.800 0.044 0.000 1.089 56 F CA 1.721 59.746 58.000 0.041 0.000 1.282 56 F CB -0.286 38.783 39.000 0.114 0.000 1.010 56 F HN 0.749 nan 8.300 nan 0.000 0.485 57 E N -0.511 119.779 120.200 0.151 0.000 2.465 57 E HA 0.011 4.363 4.350 0.003 0.000 0.195 57 E C 0.013 176.641 176.600 0.046 0.000 1.028 57 E CA -0.170 56.273 56.400 0.072 0.000 0.899 57 E CB 0.184 29.983 29.700 0.166 0.000 1.032 57 E HN 0.188 nan 8.360 nan 0.000 0.468 58 E N 0.371 120.592 120.200 0.034 0.000 2.301 58 E HA 0.072 4.424 4.350 0.003 0.000 0.275 58 E C 0.010 176.607 176.600 -0.004 0.000 1.030 58 E CA -0.280 56.118 56.400 -0.004 0.000 0.852 58 E CB 0.473 30.159 29.700 -0.024 0.000 1.060 58 E HN 0.129 nan 8.360 nan 0.000 0.401 59 F N 4.355 124.231 119.950 -0.122 0.000 2.727 59 F HA 0.336 4.865 4.527 0.003 0.000 0.302 59 F C 0.571 176.258 175.800 -0.189 0.000 1.107 59 F CA -0.661 57.236 58.000 -0.172 0.000 1.277 59 F CB -0.429 38.423 39.000 -0.246 0.000 1.079 59 F HN 0.387 nan 8.300 nan 0.000 0.594 60 I N -0.408 119.581 120.570 -0.969 0.000 3.138 60 I HA 0.083 4.255 4.170 0.003 0.000 0.288 60 I C 2.072 178.042 176.117 -0.245 0.000 1.148 60 I CA -0.330 60.627 61.300 -0.571 0.000 1.315 60 I CB 0.297 37.977 38.000 -0.534 0.000 1.426 60 I HN 0.155 nan 8.210 nan 0.000 0.615 61 H N 2.638 121.545 119.070 -0.271 0.000 2.353 61 H HA -0.141 4.417 4.556 0.003 0.000 0.298 61 H C -0.131 175.159 175.328 -0.065 0.000 1.103 61 H CA 2.116 58.069 56.048 -0.159 0.000 1.293 61 H CB 0.145 29.818 29.762 -0.148 0.000 1.372 61 H HN 0.824 nan 8.280 nan 0.000 0.501 62 H N -3.152 115.895 119.070 -0.038 0.000 3.037 62 H HA 0.148 4.706 4.556 0.003 0.000 0.336 62 H C -0.708 174.638 175.328 0.031 0.000 1.323 62 H CA -0.572 55.462 56.048 -0.023 0.000 1.159 62 H CB 0.418 30.213 29.762 0.054 0.000 1.882 62 H HN 0.041 nan 8.280 nan 0.000 0.535 63 N N -0.171 118.686 118.700 0.261 0.000 2.220 63 N HA 0.199 4.941 4.740 0.003 0.000 0.195 63 N C -0.648 175.089 175.510 0.378 0.000 1.123 63 N CA 0.014 53.249 53.050 0.307 0.000 0.874 63 N CB 1.039 39.719 38.487 0.322 0.000 0.995 63 N HN 0.256 nan 8.380 nan 0.000 0.498 64 L N 0.760 122.164 121.223 0.302 0.000 2.526 64 L HA 0.467 4.808 4.340 0.003 0.000 0.263 64 L C -1.830 174.975 176.870 -0.108 0.000 0.943 64 L CA -0.764 54.157 54.840 0.135 0.000 0.859 64 L CB 1.932 44.049 42.059 0.096 0.000 1.313 64 L HN -0.300 nan 8.230 nan 0.000 0.406 65 V N 5.786 125.567 119.914 -0.222 0.000 2.487 65 V HA 0.516 4.638 4.120 0.003 0.000 0.298 65 V C -0.301 175.574 176.094 -0.366 0.000 1.028 65 V CA -0.549 61.441 62.300 -0.516 0.000 0.860 65 V CB 1.694 33.072 31.823 -0.741 0.000 0.991 65 V HN 0.588 nan 8.190 nan 0.000 0.427 66 L N 4.305 125.314 121.223 -0.357 0.000 2.272 66 L HA 0.613 4.955 4.340 0.003 0.000 0.289 66 L C 0.038 176.793 176.870 -0.192 0.000 1.032 66 L CA -0.049 54.652 54.840 -0.231 0.000 0.810 66 L CB 1.638 43.593 42.059 -0.173 0.000 1.205 66 L HN 0.586 nan 8.230 nan 0.000 0.422 67 T N 2.794 117.269 114.554 -0.131 0.000 2.809 67 T HA 0.207 4.559 4.350 0.003 0.000 0.284 67 T C -0.213 174.464 174.700 -0.038 0.000 0.992 67 T CA -0.657 61.389 62.100 -0.090 0.000 0.957 67 T CB 1.651 70.464 68.868 -0.090 0.000 0.942 67 T HN 0.411 nan 8.240 nan 0.000 0.439 68 K N 2.273 122.661 120.400 -0.019 0.000 2.401 68 K HA 0.494 4.816 4.320 0.003 0.000 0.278 68 K C 0.227 176.826 176.600 -0.002 0.000 1.018 68 K CA -0.010 56.275 56.287 -0.003 0.000 0.981 68 K CB 0.130 32.632 32.500 0.003 0.000 0.933 68 K HN 0.840 nan 8.250 nan 0.000 0.477 69 G N 3.270 112.071 108.800 0.001 0.000 2.576 69 G HA2 0.267 4.229 3.960 0.003 0.000 0.290 69 G HA3 0.267 4.229 3.960 0.003 0.000 0.290 69 G C -2.484 172.415 174.900 -0.003 0.000 1.442 69 G CA -0.928 44.172 45.100 -0.000 0.000 0.792 69 G HN 0.453 nan 8.290 nan 0.000 0.491 70 P HA 0.098 nan 4.420 nan 0.000 0.220 70 P C 0.297 177.587 177.300 -0.015 0.000 1.152 70 P CA 0.617 63.711 63.100 -0.010 0.000 0.812 70 P CB 0.564 32.258 31.700 -0.010 0.000 0.792 71 V N 0.646 120.552 119.914 -0.013 0.000 2.483 71 V HA 0.543 4.665 4.120 0.003 0.000 0.297 71 V C 0.148 176.239 176.094 -0.005 0.000 1.027 71 V CA -1.431 60.858 62.300 -0.019 0.000 0.855 71 V CB 1.349 33.159 31.823 -0.022 0.000 0.995 71 V HN 0.092 nan 8.190 nan 0.000 0.424 72 A N 3.989 126.800 122.820 -0.016 0.000 2.520 72 A HA 0.776 5.098 4.320 0.003 0.000 0.245 72 A C 0.429 178.067 177.584 0.090 0.000 1.072 72 A CA 0.758 52.808 52.037 0.021 0.000 0.761 72 A CB 0.084 18.998 19.000 -0.144 0.000 1.004 72 A HN 1.848 nan 8.150 nan 0.000 0.499 73 A N 1.890 124.837 122.820 0.211 0.000 2.567 73 A HA 0.542 4.864 4.320 0.003 0.000 0.291 73 A C -1.009 176.589 177.584 0.024 0.000 1.048 73 A CA -0.652 51.468 52.037 0.138 0.000 0.661 73 A CB 0.321 19.333 19.000 0.020 0.000 1.288 73 A HN 1.870 nan 8.150 nan 0.000 0.424 74 L N 0.931 122.124 121.223 -0.051 0.000 2.410 74 L HA 0.466 4.808 4.340 0.003 0.000 0.273 74 L C 1.113 177.913 176.870 -0.117 0.000 1.144 74 L CA 0.667 55.422 54.840 -0.141 0.000 0.863 74 L CB 0.480 42.465 42.059 -0.123 0.000 1.140 74 L HN 0.868 nan 8.230 nan 0.000 0.463 75 K N 3.894 124.211 120.400 -0.138 0.000 2.276 75 K HA 0.475 4.797 4.320 0.003 0.000 0.198 75 K C -0.187 176.316 176.600 -0.161 0.000 1.052 75 K CA 0.631 56.845 56.287 -0.122 0.000 0.984 75 K CB 0.378 32.820 32.500 -0.096 0.000 0.836 75 K HN 0.762 nan 8.250 nan 0.000 0.490 76 A N 1.351 124.043 122.820 -0.212 0.000 2.555 76 A HA 0.410 4.732 4.320 0.003 0.000 0.297 76 A C -1.240 176.070 177.584 -0.457 0.000 1.060 76 A CA -0.953 50.910 52.037 -0.289 0.000 0.710 76 A CB 0.901 19.721 19.000 -0.300 0.000 1.282 76 A HN 0.225 nan 8.150 nan 0.000 0.399 77 M N 1.865 121.121 119.600 -0.573 0.000 2.101 77 M HA 0.769 5.251 4.480 0.003 0.000 0.340 77 M C -0.147 175.541 176.300 -1.020 0.000 1.057 77 M CA -0.441 54.215 55.300 -1.073 0.000 0.984 77 M CB 1.393 33.135 32.600 -1.430 0.000 1.560 77 M HN 0.915 nan 8.290 nan 0.000 0.435 78 A N 4.020 126.230 122.820 -1.017 0.000 2.305 78 A HA 0.889 5.211 4.320 0.003 0.000 0.322 78 A C -1.423 175.758 177.584 -0.672 0.000 1.187 78 A CA -0.497 51.069 52.037 -0.786 0.000 0.825 78 A CB 0.620 18.986 19.000 -1.056 0.000 1.164 78 A HN 0.818 nan 8.150 nan 0.000 0.498 79 F N 0.805 120.589 119.950 -0.276 0.000 2.520 79 F HA 0.543 5.072 4.527 0.003 0.000 0.322 79 F C 0.639 176.262 175.800 -0.294 0.000 1.103 79 F CA -0.481 57.399 58.000 -0.200 0.000 0.926 79 F CB 1.936 40.808 39.000 -0.213 0.000 1.154 79 F HN 0.643 nan 8.300 nan 0.000 0.453 80 R N 2.521 122.880 120.500 -0.234 0.000 2.390 80 R HA 0.621 4.962 4.340 0.003 0.000 0.291 80 R C -0.786 175.403 176.300 -0.185 0.000 1.070 80 R CA -0.518 55.209 56.100 -0.622 0.000 1.014 80 R CB 0.959 30.927 30.300 -0.555 0.000 1.007 80 R HN 0.642 nan 8.270 nan 0.000 0.466 81 V N 1.881 121.724 119.914 -0.118 0.000 2.966 81 V HA 0.408 4.530 4.120 0.003 0.000 0.317 81 V C 1.191 177.372 176.094 0.145 0.000 1.070 81 V CA -0.720 61.611 62.300 0.050 0.000 1.008 81 V CB 1.770 33.651 31.823 0.096 0.000 1.070 81 V HN 0.930 nan 8.190 nan 0.000 0.457 82 R N 0.721 121.267 120.500 0.078 0.000 2.090 82 R HA 0.060 4.402 4.340 0.003 0.000 0.228 82 R C 0.810 177.102 176.300 -0.015 0.000 1.110 82 R CA 1.548 57.701 56.100 0.088 0.000 0.973 82 R CB -0.042 30.262 30.300 0.007 0.000 0.869 82 R HN 1.047 nan 8.270 nan 0.000 0.440 83 T N -4.615 109.825 114.554 -0.190 0.000 2.883 83 T HA 0.372 4.724 4.350 0.003 0.000 0.296 83 T C -2.396 172.012 174.700 -0.486 0.000 1.117 83 T CA -2.024 59.730 62.100 -0.577 0.000 1.006 83 T CB 2.164 70.841 68.868 -0.319 0.000 1.191 83 T HN -0.250 nan 8.240 nan 0.000 0.508 84 P HA -0.089 nan 4.420 nan 0.000 0.216 84 P C 1.036 178.305 177.300 -0.053 0.000 1.150 84 P CA 1.203 64.207 63.100 -0.160 0.000 0.843 84 P CB 0.053 31.679 31.700 -0.124 0.000 0.787 85 E N -0.848 119.293 120.200 -0.099 0.000 2.268 85 E HA -0.135 4.217 4.350 0.003 0.000 0.195 85 E C 1.612 178.194 176.600 -0.030 0.000 0.995 85 E CA 0.792 57.163 56.400 -0.049 0.000 0.836 85 E CB -0.823 28.840 29.700 -0.062 0.000 0.763 85 E HN 0.323 nan 8.360 nan 0.000 0.491 86 D N -0.231 120.144 120.400 -0.041 0.000 2.264 86 D HA -0.094 4.548 4.640 0.003 0.000 0.208 86 D C 1.674 177.981 176.300 0.011 0.000 0.966 86 D CA 0.621 54.602 54.000 -0.031 0.000 0.864 86 D CB 0.300 41.078 40.800 -0.037 0.000 0.933 86 D HN 0.100 nan 8.370 nan 0.000 0.499 87 V N 1.421 121.380 119.914 0.074 0.000 2.323 87 V HA -0.186 3.936 4.120 0.003 0.000 0.244 87 V C 2.017 178.173 176.094 0.103 0.000 1.041 87 V CA 1.412 63.794 62.300 0.136 0.000 1.025 87 V CB -0.340 31.606 31.823 0.204 0.000 0.656 87 V HN 0.012 nan 8.190 nan 0.000 0.451 88 D N 0.419 120.864 120.400 0.076 0.000 2.116 88 D HA -0.183 4.459 4.640 0.003 0.000 0.193 88 D C 2.241 178.572 176.300 0.051 0.000 0.998 88 D CA 1.382 55.420 54.000 0.064 0.000 0.836 88 D CB -0.224 40.601 40.800 0.043 0.000 0.951 88 D HN 0.422 nan 8.370 nan 0.000 0.449 89 K N 0.462 120.873 120.400 0.019 0.000 2.063 89 K HA -0.093 4.229 4.320 0.003 0.000 0.208 89 K C 2.138 178.740 176.600 0.004 0.000 1.048 89 K CA 1.178 57.465 56.287 0.000 0.000 0.928 89 K CB -0.111 32.358 32.500 -0.050 0.000 0.713 89 K HN 0.046 nan 8.250 nan 0.000 0.442 90 A N 1.446 124.241 122.820 -0.041 0.000 1.933 90 A HA -0.220 4.102 4.320 0.003 0.000 0.218 90 A C 2.066 179.760 177.584 0.183 0.000 1.175 90 A CA 1.570 53.567 52.037 -0.066 0.000 0.628 90 A CB -0.398 18.433 19.000 -0.281 0.000 0.814 90 A HN 0.397 nan 8.150 nan 0.000 0.444 91 E N -0.143 120.154 120.200 0.161 0.000 2.051 91 E HA -0.130 4.222 4.350 0.003 0.000 0.192 91 E C 2.173 178.879 176.600 0.177 0.000 0.991 91 E CA 1.041 57.555 56.400 0.191 0.000 0.799 91 E CB -0.252 29.538 29.700 0.149 0.000 0.748 91 E HN 0.534 nan 8.360 nan 0.000 0.449 92 A N 0.237 123.135 122.820 0.130 0.000 1.902 92 A HA -0.211 4.111 4.320 0.003 0.000 0.217 92 A C 2.041 179.685 177.584 0.099 0.000 1.181 92 A CA 1.505 53.599 52.037 0.096 0.000 0.623 92 A CB -0.987 18.054 19.000 0.069 0.000 0.818 92 A HN 0.546 nan 8.150 nan 0.000 0.443 93 Y N -1.069 119.211 120.300 -0.032 0.000 2.097 93 Y HA -0.293 4.259 4.550 0.003 0.000 0.282 93 Y C 2.253 178.055 175.900 -0.163 0.000 1.152 93 Y CA 2.361 60.380 58.100 -0.135 0.000 1.136 93 Y CB -0.467 37.849 38.460 -0.240 0.000 0.975 93 Y HN 0.392 nan 8.280 nan 0.000 0.498 94 Y N 0.075 120.493 120.300 0.197 0.000 2.373 94 Y HA -0.211 4.341 4.550 0.003 0.000 0.293 94 Y C 2.556 178.481 175.900 0.042 0.000 1.129 94 Y CA 1.567 59.744 58.100 0.128 0.000 1.226 94 Y CB -0.488 38.082 38.460 0.184 0.000 1.000 94 Y HN 0.237 nan 8.280 nan 0.000 0.549 95 Q N -0.042 119.858 119.800 0.166 0.000 2.084 95 Q HA -0.252 4.090 4.340 0.003 0.000 0.202 95 Q C 2.166 178.173 176.000 0.012 0.000 0.978 95 Q CA 1.698 57.552 55.803 0.085 0.000 0.844 95 Q CB -0.148 28.637 28.738 0.078 0.000 0.898 95 Q HN 0.548 nan 8.270 nan 0.000 0.426 96 E N 0.571 120.744 120.200 -0.044 0.000 2.110 96 E HA -0.167 4.184 4.350 0.003 0.000 0.193 96 E C 1.675 178.199 176.600 -0.128 0.000 0.988 96 E CA 0.584 56.923 56.400 -0.102 0.000 0.804 96 E CB 0.036 29.639 29.700 -0.163 0.000 0.745 96 E HN 0.324 nan 8.360 nan 0.000 0.458 97 L N -0.465 120.664 121.223 -0.157 0.000 2.551 97 L HA 0.040 4.382 4.340 0.003 0.000 0.228 97 L C 1.419 178.258 176.870 -0.053 0.000 1.153 97 L CA 0.558 55.318 54.840 -0.134 0.000 0.851 97 L CB -0.118 41.844 42.059 -0.162 0.000 0.959 97 L HN 0.416 nan 8.230 nan 0.000 0.451 98 G N -0.837 107.952 108.800 -0.018 0.000 2.137 98 G HA2 -0.253 3.709 3.960 0.003 0.000 0.237 98 G HA3 -0.253 3.709 3.960 0.003 0.000 0.237 98 G C 0.162 175.075 174.900 0.022 0.000 1.002 98 G CA -0.044 45.054 45.100 -0.003 0.000 0.702 98 G HN 0.330 nan 8.290 nan 0.000 0.515 99 C N 0.181 119.523 119.300 0.069 0.000 2.405 99 C HA 0.663 5.125 4.460 0.003 0.000 0.365 99 C C 1.268 176.305 174.990 0.079 0.000 1.233 99 C CA -0.871 58.199 59.018 0.087 0.000 2.230 99 C CB 1.041 28.895 27.740 0.190 0.000 2.443 99 C HN 0.649 nan 8.230 nan 0.000 0.556 100 R N 1.660 122.188 120.500 0.046 0.000 2.401 100 R HA 0.368 4.709 4.340 0.003 0.000 0.299 100 R C 0.068 176.403 176.300 0.059 0.000 1.064 100 R CA 0.499 56.626 56.100 0.044 0.000 1.000 100 R CB 0.432 30.744 30.300 0.021 0.000 0.973 100 R HN 0.976 nan 8.270 nan 0.000 0.438 101 T N 0.540 115.144 114.554 0.083 0.000 2.907 101 T HA 0.402 4.754 4.350 0.003 0.000 0.292 101 T C -0.752 174.026 174.700 0.130 0.000 1.043 101 T CA -0.954 61.211 62.100 0.109 0.000 1.003 101 T CB 1.996 70.951 68.868 0.144 0.000 1.084 101 T HN 0.666 nan 8.240 nan 0.000 0.483 102 E N 0.680 120.992 120.200 0.187 0.000 2.274 102 E HA 0.483 4.835 4.350 0.003 0.000 0.269 102 E C -1.270 175.544 176.600 0.356 0.000 0.891 102 E CA -0.796 55.759 56.400 0.258 0.000 0.784 102 E CB 1.673 31.573 29.700 0.333 0.000 1.225 102 E HN 0.602 nan 8.360 nan 0.000 0.412 103 R N 3.455 124.088 120.500 0.222 0.000 2.343 103 R HA 0.404 4.746 4.340 0.003 0.000 0.320 103 R C -1.064 175.262 176.300 0.043 0.000 0.956 103 R CA -0.369 55.844 56.100 0.188 0.000 0.836 103 R CB 0.847 31.231 30.300 0.140 0.000 1.151 103 R HN 0.422 nan 8.270 nan 0.000 0.450 104 R N 4.308 124.780 120.500 -0.046 0.000 2.388 104 R HA 0.248 4.590 4.340 0.003 0.000 0.314 104 R C 0.203 176.455 176.300 -0.081 0.000 0.959 104 R CA -0.883 55.081 56.100 -0.228 0.000 0.851 104 R CB 1.548 31.428 30.300 -0.701 0.000 1.168 104 R HN 0.491 nan 8.270 nan 0.000 0.472 105 K N 0.973 121.348 120.400 -0.041 0.000 2.360 105 K HA -0.097 4.225 4.320 0.003 0.000 0.201 105 K C 0.121 176.720 176.600 -0.002 0.000 1.046 105 K CA 1.227 57.518 56.287 0.006 0.000 0.945 105 K CB 0.326 32.830 32.500 0.006 0.000 0.750 105 K HN 0.518 nan 8.250 nan 0.000 0.464 106 D N -0.437 119.933 120.400 -0.050 0.000 2.469 106 D HA 0.154 4.796 4.640 0.003 0.000 0.215 106 D C 0.573 176.829 176.300 -0.073 0.000 1.154 106 D CA 0.285 54.252 54.000 -0.055 0.000 0.832 106 D CB 0.979 41.736 40.800 -0.071 0.000 1.008 106 D HN 0.202 nan 8.370 nan 0.000 0.506 107 G N 0.355 109.105 108.800 -0.084 0.000 2.707 107 G HA2 -0.248 3.714 3.960 0.003 0.000 0.686 107 G HA3 -0.248 3.714 3.960 0.003 0.000 0.686 107 G C -0.017 174.797 174.900 -0.143 0.000 1.315 107 G CA -0.784 44.298 45.100 -0.031 0.000 0.832 107 G HN 0.115 nan 8.290 nan 0.000 0.573 108 F N 0.062 120.031 119.950 0.032 0.000 2.582 108 F HA 0.401 4.930 4.527 0.003 0.000 0.290 108 F C 1.689 177.503 175.800 0.024 0.000 1.115 108 F CA 1.099 59.120 58.000 0.035 0.000 1.445 108 F CB 0.713 39.749 39.000 0.059 0.000 1.126 108 F HN 0.748 nan 8.300 nan 0.000 0.574 109 V N -2.799 117.228 119.914 0.190 0.000 3.078 109 V HA 0.465 4.587 4.120 0.003 0.000 0.311 109 V C -0.479 175.627 176.094 0.020 0.000 1.138 109 V CA -1.793 60.590 62.300 0.139 0.000 1.007 109 V CB 1.584 33.479 31.823 0.120 0.000 1.045 109 V HN -0.129 nan 8.190 nan 0.000 0.432 110 K N 1.118 121.479 120.400 -0.065 0.000 2.436 110 K HA 0.469 4.791 4.320 0.003 0.000 0.275 110 K C 1.192 177.434 176.600 -0.597 0.000 0.999 110 K CA 0.985 56.990 56.287 -0.470 0.000 0.980 110 K CB 0.514 32.470 32.500 -0.906 0.000 0.919 110 K HN 1.670 nan 8.250 nan 0.000 0.484 111 G N 1.526 109.917 108.800 -0.683 0.000 2.176 111 G HA2 -0.202 3.760 3.960 0.003 0.000 0.253 111 G HA3 -0.202 3.760 3.960 0.003 0.000 0.253 111 G C -0.008 174.660 174.900 -0.387 0.000 0.979 111 G CA -0.278 44.331 45.100 -0.818 0.000 0.641 111 G HN 0.421 nan 8.290 nan 0.000 0.530 112 I N 1.030 121.434 120.570 -0.277 0.000 2.474 112 I HA 0.636 4.808 4.170 0.003 0.000 0.294 112 I C 1.198 177.259 176.117 -0.093 0.000 1.005 112 I CA -0.026 61.131 61.300 -0.238 0.000 1.113 112 I CB 1.113 38.928 38.000 -0.308 0.000 1.289 112 I HN 0.121 nan 8.210 nan 0.000 0.436 113 G N 3.305 112.105 108.800 -0.000 0.000 3.022 113 G HA2 0.080 4.042 3.960 0.003 0.000 0.157 113 G HA3 0.080 4.042 3.960 0.003 0.000 0.157 113 G C -0.481 174.492 174.900 0.122 0.000 1.468 113 G CA -0.141 44.990 45.100 0.051 0.000 1.058 113 G HN 0.548 nan 8.290 nan 0.000 0.581 114 D N 0.760 121.252 120.400 0.154 0.000 2.581 114 D HA 0.382 5.024 4.640 0.003 0.000 0.238 114 D C 0.095 176.565 176.300 0.284 0.000 1.145 114 D CA 0.968 55.077 54.000 0.181 0.000 0.866 114 D CB 0.233 41.139 40.800 0.177 0.000 1.151 114 D HN 0.572 nan 8.370 nan 0.000 0.500 115 A N 3.551 126.547 122.820 0.295 0.000 2.549 115 A HA 0.611 4.933 4.320 0.003 0.000 0.297 115 A C -1.674 176.194 177.584 0.473 0.000 1.061 115 A CA -0.832 51.465 52.037 0.434 0.000 0.690 115 A CB 1.422 20.727 19.000 0.508 0.000 1.287 115 A HN 0.531 nan 8.150 nan 0.000 0.402 116 L N 1.395 122.895 121.223 0.462 0.000 2.333 116 L HA 0.723 5.065 4.340 0.003 0.000 0.280 116 L C -0.208 176.846 176.870 0.307 0.000 1.004 116 L CA -0.139 54.951 54.840 0.417 0.000 0.820 116 L CB 1.428 43.702 42.059 0.358 0.000 1.247 116 L HN 0.781 nan 8.230 nan 0.000 0.416 117 R N 3.682 124.276 120.500 0.156 0.000 2.604 117 R HA 0.859 5.201 4.340 0.003 0.000 0.287 117 R C -1.275 175.023 176.300 -0.004 0.000 0.970 117 R CA -0.825 55.214 56.100 -0.100 0.000 0.946 117 R CB 2.199 32.157 30.300 -0.570 0.000 1.127 117 R HN 0.572 nan 8.270 nan 0.000 0.473 118 V N -1.559 118.324 119.914 -0.051 0.000 2.971 118 V HA 0.444 4.566 4.120 0.003 0.000 0.309 118 V C -0.771 175.268 176.094 -0.092 0.000 1.130 118 V CA -1.105 61.147 62.300 -0.082 0.000 0.964 118 V CB 2.229 33.883 31.823 -0.281 0.000 1.029 118 V HN 0.731 nan 8.190 nan 0.000 0.427 119 E N 3.409 123.569 120.200 -0.067 0.000 2.001 119 E HA 0.269 4.621 4.350 0.003 0.000 0.279 119 E C -0.641 175.912 176.600 -0.078 0.000 1.045 119 E CA -0.441 55.914 56.400 -0.075 0.000 0.833 119 E CB 0.777 30.441 29.700 -0.060 0.000 1.077 119 E HN 0.913 nan 8.360 nan 0.000 0.397 120 D N 3.373 123.700 120.400 -0.122 0.000 2.384 120 D HA 0.032 4.674 4.640 0.003 0.000 0.244 120 D C -1.704 174.507 176.300 -0.149 0.000 1.251 120 D CA -1.968 51.970 54.000 -0.103 0.000 0.961 120 D CB 0.615 41.278 40.800 -0.228 0.000 1.116 120 D HN 0.026 nan 8.370 nan 0.000 0.484 121 P HA -0.027 nan 4.420 nan 0.000 0.223 121 P C 0.838 177.992 177.300 -0.243 0.000 1.144 121 P CA 1.090 64.001 63.100 -0.317 0.000 0.783 121 P CB 0.061 31.434 31.700 -0.544 0.000 0.771 122 L N -3.032 118.074 121.223 -0.195 0.000 2.667 122 L HA 0.367 4.709 4.340 0.003 0.000 0.232 122 L C 1.371 178.192 176.870 -0.082 0.000 1.138 122 L CA 0.423 55.249 54.840 -0.024 0.000 0.921 122 L CB -0.596 41.577 42.059 0.191 0.000 1.180 122 L HN 0.084 nan 8.230 nan 0.000 0.487 123 G N -0.077 108.634 108.800 -0.149 0.000 2.157 123 G HA2 -0.288 3.674 3.960 0.003 0.000 0.248 123 G HA3 -0.288 3.674 3.960 0.003 0.000 0.248 123 G C 0.016 174.715 174.900 -0.336 0.000 0.979 123 G CA -0.404 44.542 45.100 -0.257 0.000 0.650 123 G HN 0.186 nan 8.290 nan 0.000 0.529 124 F N 1.725 121.568 119.950 -0.178 0.000 2.385 124 F HA 0.519 5.048 4.527 0.003 0.000 0.336 124 F C -1.592 174.129 175.800 -0.132 0.000 1.100 124 F CA -2.343 55.571 58.000 -0.144 0.000 1.116 124 F CB 1.713 40.643 39.000 -0.116 0.000 1.166 124 F HN -0.148 nan 8.300 nan 0.000 0.511 125 P HA 0.058 nan 4.420 nan 0.000 0.266 125 P C -1.263 176.097 177.300 0.101 0.000 1.586 125 P CA -0.001 63.106 63.100 0.012 0.000 1.088 125 P CB -0.163 31.492 31.700 -0.076 0.000 1.584 126 Y N 1.357 121.578 120.300 -0.131 0.000 2.299 126 Y HA 0.349 4.901 4.550 0.003 0.000 0.326 126 Y C 1.114 176.824 175.900 -0.317 0.000 1.164 126 Y CA -1.220 56.752 58.100 -0.212 0.000 1.234 126 Y CB 1.089 39.472 38.460 -0.128 0.000 1.219 126 Y HN 0.377 nan 8.280 nan 0.000 0.497 127 E N 2.820 122.821 120.200 -0.332 0.000 2.212 127 E HA 0.524 4.876 4.350 0.003 0.000 0.268 127 E C -1.924 174.446 176.600 -0.383 0.000 0.902 127 E CA -0.572 55.678 56.400 -0.250 0.000 0.779 127 E CB 0.987 30.570 29.700 -0.195 0.000 1.172 127 E HN 0.402 nan 8.360 nan 0.000 0.409 128 F N 4.545 124.643 119.950 0.246 0.000 2.493 128 F HA 0.497 5.026 4.527 0.003 0.000 0.329 128 F C -0.511 175.493 175.800 0.341 0.000 1.126 128 F CA -0.793 57.357 58.000 0.250 0.000 0.937 128 F CB 1.123 40.240 39.000 0.196 0.000 1.146 128 F HN 0.368 nan 8.300 nan 0.000 0.442 129 F N 1.271 121.415 119.950 0.323 0.000 2.645 129 F HA 0.622 5.150 4.527 0.003 0.000 0.310 129 F C -0.922 175.056 175.800 0.296 0.000 1.102 129 F CA -1.269 56.901 58.000 0.284 0.000 0.952 129 F CB 1.189 40.330 39.000 0.235 0.000 1.326 129 F HN 0.377 nan 8.300 nan 0.000 0.456 130 F N 0.754 120.814 119.950 0.185 0.000 2.536 130 F HA 0.448 4.977 4.527 0.003 0.000 0.278 130 F C 0.563 176.554 175.800 0.317 0.000 0.945 130 F CA 0.393 58.444 58.000 0.085 0.000 1.244 130 F CB 0.070 39.119 39.000 0.081 0.000 1.118 130 F HN 0.515 nan 8.300 nan 0.000 0.725 131 E N 1.883 122.256 120.200 0.288 0.000 2.417 131 E HA 0.235 4.587 4.350 0.003 0.000 0.261 131 E C -0.526 176.152 176.600 0.129 0.000 1.000 131 E CA 0.375 56.850 56.400 0.124 0.000 0.919 131 E CB 0.621 30.451 29.700 0.216 0.000 0.955 131 E HN 0.139 nan 8.360 nan 0.000 0.455 132 T N 1.907 116.474 114.554 0.022 0.000 2.932 132 T HA 0.170 4.522 4.350 0.003 0.000 0.318 132 T C -0.761 173.972 174.700 0.055 0.000 1.265 132 T CA -0.750 61.354 62.100 0.007 0.000 1.036 132 T CB 1.454 70.338 68.868 0.026 0.000 1.209 132 T HN 0.277 nan 8.240 nan 0.000 0.484 133 T N 4.537 119.095 114.554 0.006 0.000 2.799 133 T HA 0.232 4.583 4.350 0.003 0.000 0.296 133 T C 0.232 175.066 174.700 0.222 0.000 0.947 133 T CA 0.081 62.223 62.100 0.070 0.000 1.141 133 T CB -0.309 68.563 68.868 0.007 0.000 0.891 133 T HN 0.517 nan 8.240 nan 0.000 0.533 134 H N 1.083 120.195 119.070 0.071 0.000 2.707 134 H HA 0.439 4.997 4.556 0.003 0.000 0.359 134 H C 0.583 175.970 175.328 0.098 0.000 1.113 134 H CA -0.834 55.290 56.048 0.128 0.000 1.422 134 H CB 0.885 30.758 29.762 0.186 0.000 1.443 134 H HN 0.450 nan 8.280 nan 0.000 0.591 135 V N -0.387 119.640 119.914 0.188 0.000 3.156 135 V HA 0.273 4.395 4.120 0.003 0.000 0.311 135 V C -0.071 176.071 176.094 0.080 0.000 1.208 135 V CA -1.273 61.086 62.300 0.098 0.000 1.063 135 V CB 1.857 33.690 31.823 0.017 0.000 1.098 135 V HN 0.816 nan 8.190 nan 0.000 0.452 136 E N 1.331 121.552 120.200 0.036 0.000 2.406 136 E HA 0.103 4.455 4.350 0.003 0.000 0.258 136 E C 0.098 176.691 176.600 -0.012 0.000 1.043 136 E CA -0.271 56.137 56.400 0.013 0.000 0.929 136 E CB 0.475 30.168 29.700 -0.012 0.000 0.969 136 E HN 0.630 nan 8.360 nan 0.000 0.462 137 R N 5.158 125.669 120.500 0.017 0.000 2.296 137 R HA 0.070 4.412 4.340 0.003 0.000 0.323 137 R C 0.424 176.693 176.300 -0.051 0.000 1.067 137 R CA -0.151 55.958 56.100 0.015 0.000 0.946 137 R CB 0.322 30.653 30.300 0.052 0.000 0.991 137 R HN 0.682 nan 8.270 nan 0.000 0.448 138 L N 5.463 126.537 121.223 -0.248 0.000 2.653 138 L HA 0.036 4.377 4.340 0.003 0.000 0.232 138 L C 1.657 177.906 176.870 -1.035 0.000 1.169 138 L CA -0.287 54.220 54.840 -0.555 0.000 0.951 138 L CB -0.500 41.163 42.059 -0.662 0.000 1.181 138 L HN 0.735 nan 8.230 nan 0.000 0.460 139 H N -0.404 118.223 119.070 -0.740 0.000 2.518 139 H HA -0.077 4.482 4.556 0.005 0.000 0.289 139 H C 1.329 176.296 175.328 -0.602 0.000 1.051 139 H CA 0.958 56.599 56.048 -0.678 0.000 1.280 139 H CB -0.049 29.586 29.762 -0.211 0.000 1.380 139 H HN 0.438 nan 8.280 nan 0.000 0.566 140 M N 0.674 119.679 119.600 -0.992 0.000 2.496 140 M HA 0.217 4.698 4.480 0.003 0.000 0.330 140 M C 0.093 176.065 176.300 -0.547 0.000 1.133 140 M CA -0.187 54.658 55.300 -0.758 0.000 0.964 140 M CB 0.922 33.209 32.600 -0.522 0.000 1.401 140 M HN -0.111 nan 8.290 nan 0.000 0.520 141 R N 0.523 120.706 120.500 -0.528 0.000 4.138 141 R HA 0.118 4.460 4.340 0.003 0.000 0.206 141 R C 0.011 176.411 176.300 0.166 0.000 1.667 141 R CA 0.020 56.032 56.100 -0.147 0.000 1.481 141 R CB -0.881 29.324 30.300 -0.158 0.000 1.388 141 R HN 0.362 nan 8.270 nan 0.000 0.776 142 Y N 0.560 121.015 120.300 0.260 0.000 2.497 142 Y HA -0.183 4.367 4.550 0.001 0.000 0.292 142 Y C 1.889 177.907 175.900 0.196 0.000 1.137 142 Y CA 1.130 59.367 58.100 0.228 0.000 1.285 142 Y CB -0.024 38.466 38.460 0.051 0.000 0.991 142 Y HN 0.379 nan 8.280 nan 0.000 0.556 143 D N -0.238 120.327 120.400 0.275 0.000 2.350 143 D HA -0.134 4.508 4.640 0.003 0.000 0.216 143 D C 1.250 177.670 176.300 0.201 0.000 0.968 143 D CA 1.032 55.149 54.000 0.194 0.000 0.894 143 D CB -0.397 40.481 40.800 0.130 0.000 0.909 143 D HN 0.393 nan 8.370 nan 0.000 0.520 144 L N -1.352 120.035 121.223 0.272 0.000 2.766 144 L HA 0.203 4.544 4.340 0.003 0.000 0.242 144 L C 0.108 177.162 176.870 0.306 0.000 1.136 144 L CA -0.658 54.358 54.840 0.294 0.000 0.933 144 L CB -0.022 42.246 42.059 0.348 0.000 1.241 144 L HN -0.114 nan 8.230 nan 0.000 0.522 145 Y N 1.905 122.275 120.300 0.116 0.000 2.465 145 Y HA 0.126 4.678 4.550 0.003 0.000 0.331 145 Y C 0.871 176.736 175.900 -0.059 0.000 1.102 145 Y CA -0.120 57.901 58.100 -0.132 0.000 1.358 145 Y CB 0.886 39.288 38.460 -0.096 0.000 1.213 145 Y HN -0.065 nan 8.280 nan 0.000 0.525 146 S N 4.298 119.734 115.700 -0.440 0.000 2.610 146 S HA 0.472 4.944 4.470 0.003 0.000 0.273 146 S C 1.157 175.523 174.600 -0.391 0.000 1.274 146 S CA -0.248 57.761 58.200 -0.318 0.000 1.023 146 S CB 1.101 64.118 63.200 -0.306 0.000 0.962 146 S HN 0.976 nan 8.310 nan 0.000 0.523 147 A N 3.258 125.988 122.820 -0.150 0.000 2.084 147 A HA 0.105 4.427 4.320 0.003 0.000 0.221 147 A C 1.553 179.078 177.584 -0.099 0.000 1.161 147 A CA 1.545 53.548 52.037 -0.055 0.000 0.653 147 A CB -0.913 18.086 19.000 -0.002 0.000 0.802 147 A HN 1.132 nan 8.150 nan 0.000 0.457 148 G N -0.777 107.906 108.800 -0.196 0.000 3.899 148 G HA2 0.385 4.346 3.960 0.003 0.000 0.293 148 G HA3 0.385 4.346 3.960 0.003 0.000 0.293 148 G C -0.100 174.632 174.900 -0.281 0.000 1.054 148 G CA -0.046 44.941 45.100 -0.188 0.000 0.846 148 G HN 0.354 nan 8.290 nan 0.000 0.525 149 E N 1.112 121.022 120.200 -0.484 0.000 2.558 149 E HA 0.077 4.429 4.350 0.003 0.000 0.255 149 E C 0.249 176.654 176.600 -0.325 0.000 0.968 149 E CA 0.133 56.193 56.400 -0.567 0.000 0.939 149 E CB 0.189 29.150 29.700 -1.233 0.000 0.921 149 E HN 0.199 nan 8.360 nan 0.000 0.477 150 L N 5.824 126.918 121.223 -0.215 0.000 2.278 150 L HA 0.136 4.478 4.340 0.003 0.000 0.287 150 L C 1.229 178.111 176.870 0.021 0.000 1.072 150 L CA -0.542 54.241 54.840 -0.095 0.000 0.819 150 L CB 0.829 42.775 42.059 -0.188 0.000 1.176 150 L HN 0.621 nan 8.230 nan 0.000 0.435 151 V N 0.709 120.648 119.914 0.041 0.000 3.085 151 V HA 0.289 4.410 4.120 0.003 0.000 0.245 151 V C 0.871 177.070 176.094 0.175 0.000 1.114 151 V CA 0.174 62.538 62.300 0.106 0.000 1.108 151 V CB -0.054 31.680 31.823 -0.148 0.000 0.798 151 V HN 0.788 nan 8.190 nan 0.000 0.471 152 R N -0.166 120.442 120.500 0.180 0.000 2.774 152 R HA 0.623 4.965 4.340 0.003 0.000 0.272 152 R C -1.723 174.693 176.300 0.192 0.000 1.000 152 R CA -0.916 55.282 56.100 0.164 0.000 0.906 152 R CB 2.415 32.776 30.300 0.100 0.000 1.227 152 R HN 0.256 nan 8.270 nan 0.000 0.468 153 L N 1.288 122.539 121.223 0.047 0.000 2.319 153 L HA 0.174 4.515 4.340 0.003 0.000 0.280 153 L C 0.223 176.902 176.870 -0.319 0.000 1.099 153 L CA 0.738 55.394 54.840 -0.307 0.000 0.828 153 L CB 1.032 42.886 42.059 -0.343 0.000 1.150 153 L HN 0.731 nan 8.230 nan 0.000 0.442 154 D N 1.977 122.108 120.400 -0.448 0.000 2.490 154 D HA 0.096 4.738 4.640 0.003 0.000 0.244 154 D C -0.206 175.811 176.300 -0.471 0.000 0.979 154 D CA 0.983 54.763 54.000 -0.367 0.000 0.924 154 D CB 0.331 40.947 40.800 -0.307 0.000 1.075 154 D HN 0.760 nan 8.370 nan 0.000 0.488 155 H N -3.177 115.465 119.070 -0.712 0.000 2.932 155 H HA 0.282 4.840 4.556 0.003 0.000 0.307 155 H C -1.456 173.429 175.328 -0.740 0.000 1.391 155 H CA -0.863 54.703 56.048 -0.803 0.000 1.130 155 H CB -0.061 29.139 29.762 -0.938 0.000 1.836 155 H HN -0.097 nan 8.280 nan 0.000 0.522 156 F N 0.291 120.149 119.950 -0.154 0.000 2.541 156 F HA 0.452 4.980 4.527 0.003 0.000 0.331 156 F C 0.505 176.209 175.800 -0.159 0.000 1.057 156 F CA -0.906 56.965 58.000 -0.216 0.000 0.975 156 F CB 1.383 40.222 39.000 -0.267 0.000 1.246 156 F HN 0.513 nan 8.300 nan 0.000 0.484 157 N N 1.097 119.702 118.700 -0.159 0.000 2.371 157 N HA 0.236 4.978 4.740 0.003 0.000 0.291 157 N C -1.808 173.554 175.510 -0.247 0.000 1.053 157 N CA -0.428 52.426 53.050 -0.326 0.000 0.870 157 N CB 1.784 39.836 38.487 -0.725 0.000 1.503 157 N HN 0.705 nan 8.380 nan 0.000 0.485 158 Q N 1.282 120.927 119.800 -0.258 0.000 2.312 158 Q HA 0.494 4.836 4.340 0.003 0.000 0.263 158 Q C -0.511 175.443 176.000 -0.077 0.000 0.995 158 Q CA -0.962 54.690 55.803 -0.252 0.000 0.853 158 Q CB 2.695 30.984 28.738 -0.748 0.000 1.300 158 Q HN 0.282 nan 8.270 nan 0.000 0.448 159 V N 1.924 121.921 119.914 0.139 0.000 2.383 159 V HA 0.450 4.572 4.120 0.003 0.000 0.275 159 V C -0.010 176.213 176.094 0.215 0.000 1.036 159 V CA -0.198 62.176 62.300 0.124 0.000 0.889 159 V CB 1.313 33.203 31.823 0.112 0.000 0.985 159 V HN 0.769 nan 8.190 nan 0.000 0.459 160 T N 6.381 121.006 114.554 0.118 0.000 2.933 160 T HA 0.482 4.834 4.350 0.003 0.000 0.305 160 T C -2.049 172.679 174.700 0.046 0.000 1.092 160 T CA -1.471 60.704 62.100 0.125 0.000 1.008 160 T CB 2.403 71.373 68.868 0.170 0.000 1.102 160 T HN 0.441 nan 8.240 nan 0.000 0.469 161 P HA 0.072 nan 4.420 nan 0.000 0.219 161 P C 0.030 177.323 177.300 -0.012 0.000 1.150 161 P CA 0.860 63.961 63.100 0.002 0.000 0.814 161 P CB 0.257 31.952 31.700 -0.008 0.000 0.787 162 D N -0.268 120.127 120.400 -0.008 0.000 2.461 162 D HA 0.143 4.784 4.640 0.003 0.000 0.240 162 D C 1.124 177.417 176.300 -0.013 0.000 1.094 162 D CA -0.610 53.379 54.000 -0.019 0.000 0.868 162 D CB 1.326 42.116 40.800 -0.016 0.000 1.062 162 D HN -0.296 nan 8.370 nan 0.000 0.530 163 V N 5.215 125.111 119.914 -0.029 0.000 2.379 163 V HA -0.063 4.059 4.120 0.003 0.000 0.245 163 V C -0.869 175.220 176.094 -0.007 0.000 1.044 163 V CA 1.210 63.495 62.300 -0.024 0.000 1.036 163 V CB -1.023 30.777 31.823 -0.039 0.000 0.664 163 V HN 0.479 nan 8.190 nan 0.000 0.453 164 P HA -0.178 nan 4.420 nan 0.000 0.216 164 P C 1.745 179.058 177.300 0.022 0.000 1.150 164 P CA 1.432 64.536 63.100 0.007 0.000 0.837 164 P CB -0.078 31.621 31.700 -0.002 0.000 0.786 165 R N -0.215 120.295 120.500 0.018 0.000 2.073 165 R HA -0.088 4.254 4.340 0.003 0.000 0.234 165 R C 2.344 178.688 176.300 0.072 0.000 1.134 165 R CA 2.045 58.164 56.100 0.031 0.000 0.952 165 R CB -1.263 29.043 30.300 0.010 0.000 0.850 165 R HN 0.151 nan 8.270 nan 0.000 0.433 166 G N 0.667 109.511 108.800 0.072 0.000 2.408 166 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 166 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 166 G C 1.496 176.470 174.900 0.124 0.000 1.150 166 G CA 0.584 45.767 45.100 0.138 0.000 0.776 166 G HN 0.324 nan 8.290 nan 0.000 0.542 167 R N 0.714 121.244 120.500 0.049 0.000 2.083 167 R HA -0.092 4.249 4.340 0.003 0.000 0.237 167 R C 2.442 178.762 176.300 0.033 0.000 1.137 167 R CA 1.847 57.959 56.100 0.019 0.000 0.951 167 R CB -0.365 29.949 30.300 0.022 0.000 0.851 167 R HN 0.348 nan 8.270 nan 0.000 0.434 168 K N -0.302 120.135 120.400 0.063 0.000 2.057 168 K HA -0.229 4.093 4.320 0.003 0.000 0.207 168 K C 2.175 178.831 176.600 0.093 0.000 1.049 168 K CA 1.702 58.029 56.287 0.067 0.000 0.931 168 K CB -0.431 32.108 32.500 0.065 0.000 0.714 168 K HN 0.266 nan 8.250 nan 0.000 0.440 169 Y N 1.526 121.837 120.300 0.017 0.000 2.145 169 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 169 Y C 1.705 177.646 175.900 0.068 0.000 1.145 169 Y CA 1.502 59.622 58.100 0.035 0.000 1.148 169 Y CB -0.431 38.041 38.460 0.019 0.000 0.981 169 Y HN 0.009 nan 8.280 nan 0.000 0.507 170 L N 0.120 121.115 121.223 -0.381 0.000 2.156 170 L HA -0.142 4.200 4.340 0.003 0.000 0.208 170 L C 2.407 179.237 176.870 -0.067 0.000 1.095 170 L CA 1.499 56.094 54.840 -0.409 0.000 0.770 170 L CB -0.506 41.294 42.059 -0.432 0.000 0.914 170 L HN 0.267 nan 8.230 nan 0.000 0.439 171 E N 0.089 120.273 120.200 -0.025 0.000 2.077 171 E HA -0.224 4.128 4.350 0.003 0.000 0.193 171 E C 1.660 178.264 176.600 0.006 0.000 0.989 171 E CA 1.302 57.714 56.400 0.019 0.000 0.800 171 E CB -0.023 29.692 29.700 0.024 0.000 0.746 171 E HN 0.439 nan 8.360 nan 0.000 0.452 172 D N 0.535 120.943 120.400 0.013 0.000 2.178 172 D HA -0.135 4.507 4.640 0.003 0.000 0.201 172 D C 1.714 178.030 176.300 0.026 0.000 0.980 172 D CA 0.586 54.615 54.000 0.049 0.000 0.842 172 D CB -0.081 40.786 40.800 0.111 0.000 0.948 172 D HN 0.072 nan 8.370 nan 0.000 0.472 173 L N -0.619 120.579 121.223 -0.041 0.000 2.552 173 L HA 0.169 4.510 4.340 0.003 0.000 0.227 173 L C 1.496 178.258 176.870 -0.180 0.000 1.146 173 L CA 1.301 56.045 54.840 -0.161 0.000 0.858 173 L CB -0.067 41.911 42.059 -0.135 0.000 0.969 173 L HN 0.219 nan 8.230 nan 0.000 0.451 174 G N -2.512 106.216 108.800 -0.119 0.000 2.211 174 G HA2 -0.254 3.707 3.960 0.003 0.000 0.201 174 G HA3 -0.254 3.707 3.960 0.003 0.000 0.201 174 G C 0.302 175.049 174.900 -0.255 0.000 0.997 174 G CA -0.142 44.832 45.100 -0.210 0.000 0.652 174 G HN 0.194 nan 8.290 nan 0.000 0.500 175 F N 1.847 121.670 119.950 -0.211 0.000 2.471 175 F HA 0.571 5.100 4.527 0.003 0.000 0.353 175 F C 1.397 177.087 175.800 -0.183 0.000 1.113 175 F CA -0.002 57.868 58.000 -0.216 0.000 1.262 175 F CB 0.658 39.553 39.000 -0.175 0.000 1.146 175 F HN -0.091 nan 8.300 nan 0.000 0.578 176 R N 2.157 122.612 120.500 -0.076 0.000 2.343 176 R HA 0.459 4.801 4.340 0.003 0.000 0.320 176 R C -1.228 175.152 176.300 0.133 0.000 0.956 176 R CA -0.929 55.160 56.100 -0.018 0.000 0.836 176 R CB 1.626 31.870 30.300 -0.094 0.000 1.151 176 R HN 0.362 nan 8.270 nan 0.000 0.450 177 V N 3.194 123.187 119.914 0.132 0.000 2.529 177 V HA -0.040 4.081 4.120 0.003 0.000 0.292 177 V C 1.433 177.640 176.094 0.189 0.000 1.028 177 V CA 0.703 63.102 62.300 0.166 0.000 1.074 177 V CB 1.079 32.981 31.823 0.133 0.000 0.958 177 V HN 1.001 nan 8.190 nan 0.000 0.481 178 T N 1.324 116.009 114.554 0.218 0.000 3.056 178 T HA 0.301 4.653 4.350 0.003 0.000 0.241 178 T C 0.374 175.174 174.700 0.167 0.000 1.006 178 T CA -0.095 62.117 62.100 0.187 0.000 1.115 178 T CB 0.460 69.417 68.868 0.149 0.000 0.939 178 T HN 0.633 nan 8.240 nan 0.000 0.462 179 E N 1.268 121.575 120.200 0.177 0.000 2.408 179 E HA 0.548 4.900 4.350 0.003 0.000 0.275 179 E C -1.805 174.973 176.600 0.297 0.000 0.935 179 E CA -0.861 55.624 56.400 0.143 0.000 0.775 179 E CB 2.255 31.895 29.700 -0.101 0.000 1.277 179 E HN 0.501 nan 8.360 nan 0.000 0.455 180 D N -0.013 120.567 120.400 0.300 0.000 2.615 180 D HA 0.459 5.101 4.640 0.003 0.000 0.267 180 D C -0.978 175.553 176.300 0.385 0.000 1.236 180 D CA -0.597 53.651 54.000 0.413 0.000 0.839 180 D CB 0.772 41.752 40.800 0.300 0.000 1.380 180 D HN 0.331 nan 8.370 nan 0.000 0.433 181 I N 0.257 121.069 120.570 0.402 0.000 2.436 181 I HA 0.370 4.542 4.170 0.003 0.000 0.289 181 I C -0.410 175.923 176.117 0.360 0.000 1.010 181 I CA -0.446 61.064 61.300 0.351 0.000 1.098 181 I CB 1.646 39.834 38.000 0.315 0.000 1.266 181 I HN 0.229 nan 8.210 nan 0.000 0.434 182 Q N 3.910 123.905 119.800 0.325 0.000 2.615 182 Q HA 0.450 4.792 4.340 0.003 0.000 0.298 182 Q C -1.733 174.455 176.000 0.314 0.000 1.023 182 Q CA -1.020 54.973 55.803 0.317 0.000 0.768 182 Q CB 2.947 31.804 28.738 0.199 0.000 1.500 182 Q HN 0.670 nan 8.270 nan 0.000 0.441 183 D N -1.499 119.090 120.400 0.315 0.000 2.533 183 D HA 0.207 4.849 4.640 0.003 0.000 0.247 183 D C -0.251 176.178 176.300 0.215 0.000 1.056 183 D CA -0.534 53.633 54.000 0.279 0.000 1.054 183 D CB 0.623 41.625 40.800 0.336 0.000 1.400 183 D HN 0.276 nan 8.370 nan 0.000 0.533 184 D N -0.553 119.977 120.400 0.217 0.000 2.264 184 D HA -0.079 4.563 4.640 0.003 0.000 0.208 184 D C 0.889 177.270 176.300 0.135 0.000 0.966 184 D CA 0.993 55.092 54.000 0.164 0.000 0.864 184 D CB 0.060 40.959 40.800 0.164 0.000 0.933 184 D HN 0.470 nan 8.370 nan 0.000 0.499 185 E N -0.450 119.840 120.200 0.150 0.000 2.511 185 E HA 0.224 4.576 4.350 0.003 0.000 0.196 185 E C 1.445 178.095 176.600 0.084 0.000 1.066 185 E CA 0.568 57.037 56.400 0.115 0.000 0.871 185 E CB -0.021 29.757 29.700 0.130 0.000 0.863 185 E HN 0.229 nan 8.360 nan 0.000 0.520 186 G N 0.286 109.139 108.800 0.088 0.000 2.141 186 G HA2 -0.258 3.704 3.960 0.003 0.000 0.231 186 G HA3 -0.258 3.704 3.960 0.003 0.000 0.231 186 G C 0.296 175.200 174.900 0.008 0.000 0.984 186 G CA 0.213 45.345 45.100 0.054 0.000 0.660 186 G HN 0.257 nan 8.290 nan 0.000 0.525 187 T N 1.742 116.284 114.554 -0.020 0.000 2.869 187 T HA 0.533 4.885 4.350 0.003 0.000 0.295 187 T C 0.427 174.977 174.700 -0.251 0.000 0.987 187 T CA 0.624 62.603 62.100 -0.201 0.000 1.109 187 T CB 1.423 70.070 68.868 -0.369 0.000 0.932 187 T HN 0.199 nan 8.240 nan 0.000 0.518 188 T N 3.327 117.722 114.554 -0.265 0.000 2.795 188 T HA 0.324 4.676 4.350 0.003 0.000 0.282 188 T C 0.086 174.613 174.700 -0.288 0.000 0.980 188 T CA -0.426 61.588 62.100 -0.143 0.000 1.012 188 T CB 0.699 69.549 68.868 -0.031 0.000 0.936 188 T HN 0.564 nan 8.240 nan 0.000 0.457 189 Y N 1.382 121.709 120.300 0.046 0.000 2.524 189 Y HA 0.583 5.135 4.550 0.003 0.000 0.270 189 Y C 1.183 177.097 175.900 0.023 0.000 1.094 189 Y CA -0.154 57.964 58.100 0.029 0.000 1.276 189 Y CB 0.656 39.130 38.460 0.022 0.000 1.130 189 Y HN 0.762 nan 8.280 nan 0.000 0.536 190 A N -0.312 122.612 122.820 0.174 0.000 2.599 190 A HA 0.823 5.145 4.320 0.003 0.000 0.294 190 A C -1.646 175.975 177.584 0.062 0.000 1.055 190 A CA -0.175 51.861 52.037 -0.001 0.000 0.683 190 A CB 0.401 19.376 19.000 -0.042 0.000 1.278 190 A HN 0.162 nan 8.150 nan 0.000 0.412 191 A N 0.981 123.700 122.820 -0.169 0.000 2.515 191 A HA 0.799 5.121 4.320 0.003 0.000 0.298 191 A C -1.520 175.987 177.584 -0.129 0.000 1.059 191 A CA -0.367 51.718 52.037 0.080 0.000 0.698 191 A CB 1.094 20.133 19.000 0.064 0.000 1.289 191 A HN 0.978 nan 8.150 nan 0.000 0.404 192 W N 2.712 123.970 121.300 -0.069 0.000 2.632 192 W HA 0.612 5.274 4.660 0.003 0.000 0.328 192 W C -0.537 175.978 176.519 -0.006 0.000 1.044 192 W CA -0.559 56.707 57.345 -0.131 0.000 1.225 192 W CB 2.100 31.381 29.460 -0.299 0.000 1.396 192 W HN 0.789 nan 8.180 nan 0.000 0.499 193 M N 2.242 121.978 119.600 0.226 0.000 2.470 193 M HA 0.456 4.938 4.480 0.003 0.000 0.285 193 M C -1.575 174.967 176.300 0.402 0.000 1.213 193 M CA -0.727 54.730 55.300 0.261 0.000 0.901 193 M CB 2.105 34.792 32.600 0.145 0.000 1.718 193 M HN 0.583 nan 8.290 nan 0.000 0.469 194 H N 0.223 119.457 119.070 0.273 0.000 2.834 194 H HA 0.777 5.335 4.556 0.003 0.000 0.369 194 H C -0.534 174.808 175.328 0.024 0.000 1.174 194 H CA -0.760 55.404 56.048 0.194 0.000 1.165 194 H CB 1.976 31.784 29.762 0.077 0.000 1.820 194 H HN 0.671 nan 8.280 nan 0.000 0.558 195 R N 0.684 121.091 120.500 -0.154 0.000 2.350 195 R HA 0.042 4.384 4.340 0.003 0.000 0.199 195 R C 1.330 177.651 176.300 0.035 0.000 0.876 195 R CA 0.940 56.852 56.100 -0.313 0.000 1.062 195 R CB -0.086 29.939 30.300 -0.457 0.000 1.263 195 R HN 0.806 nan 8.270 nan 0.000 0.641 196 K N -0.000 120.493 120.400 0.155 0.000 2.444 196 K HA 0.118 4.440 4.320 0.003 0.000 0.193 196 K C 0.674 177.349 176.600 0.125 0.000 1.024 196 K CA 1.070 57.427 56.287 0.117 0.000 1.077 196 K CB 0.432 32.967 32.500 0.060 0.000 0.833 196 K HN 0.156 nan 8.250 nan 0.000 0.517 197 G N 1.212 110.093 108.800 0.135 0.000 2.144 197 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 197 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 197 G C 0.190 174.931 174.900 -0.266 0.000 0.988 197 G CA 0.313 45.294 45.100 -0.199 0.000 0.659 197 G HN 0.621 nan 8.290 nan 0.000 0.522 198 T N -3.265 111.179 114.554 -0.184 0.000 2.893 198 T HA 0.664 5.016 4.350 0.003 0.000 0.279 198 T C 1.506 176.063 174.700 -0.237 0.000 0.991 198 T CA 0.253 62.261 62.100 -0.152 0.000 0.950 198 T CB 1.624 70.491 68.868 -0.002 0.000 1.223 198 T HN 0.503 nan 8.240 nan 0.000 0.585 199 V N 1.400 121.212 119.914 -0.169 0.000 2.407 199 V HA 0.036 4.158 4.120 0.003 0.000 0.248 199 V C 1.015 177.228 176.094 0.199 0.000 1.055 199 V CA 1.991 64.209 62.300 -0.136 0.000 1.049 199 V CB -1.464 30.247 31.823 -0.187 0.000 0.662 199 V HN 1.103 nan 8.190 nan 0.000 0.455 200 H N -3.210 115.860 119.070 -0.000 0.000 3.068 200 H HA 0.371 4.929 4.556 0.003 0.000 0.342 200 H C -0.593 174.771 175.328 0.061 0.000 1.284 200 H CA -1.021 55.074 56.048 0.078 0.000 1.181 200 H CB 0.949 30.744 29.762 0.056 0.000 1.898 200 H HN -0.052 nan 8.280 nan 0.000 0.540 201 D N 0.104 120.617 120.400 0.188 0.000 2.431 201 D HA 0.059 4.700 4.640 0.003 0.000 0.227 201 D C 0.161 176.523 176.300 0.105 0.000 1.030 201 D CA 0.807 54.870 54.000 0.105 0.000 0.897 201 D CB 1.543 42.534 40.800 0.319 0.000 1.058 201 D HN 0.490 nan 8.370 nan 0.000 0.500 202 T N -0.579 114.075 114.554 0.167 0.000 2.812 202 T HA 0.667 5.019 4.350 0.003 0.000 0.294 202 T C -1.879 172.820 174.700 -0.002 0.000 1.159 202 T CA -0.513 61.629 62.100 0.070 0.000 1.008 202 T CB 2.091 71.002 68.868 0.072 0.000 1.289 202 T HN 0.005 nan 8.240 nan 0.000 0.514 203 A N 1.517 124.259 122.820 -0.131 0.000 2.606 203 A HA 0.816 5.138 4.320 0.003 0.000 0.293 203 A C -1.959 175.400 177.584 -0.375 0.000 1.082 203 A CA -0.669 51.158 52.037 -0.350 0.000 0.685 203 A CB 1.252 19.858 19.000 -0.657 0.000 1.284 203 A HN 0.762 nan 8.150 nan 0.000 0.408 204 L N 1.059 122.031 121.223 -0.417 0.000 2.341 204 L HA 0.625 4.967 4.340 0.003 0.000 0.278 204 L C -0.478 176.188 176.870 -0.339 0.000 1.005 204 L CA -0.442 54.217 54.840 -0.302 0.000 0.818 204 L CB 2.261 44.209 42.059 -0.186 0.000 1.259 204 L HN 0.715 nan 8.230 nan 0.000 0.418 205 T N 1.480 115.891 114.554 -0.239 0.000 2.786 205 T HA 0.377 4.729 4.350 0.003 0.000 0.283 205 T C 0.376 175.049 174.700 -0.045 0.000 0.992 205 T CA -0.566 61.430 62.100 -0.173 0.000 0.954 205 T CB 1.622 70.340 68.868 -0.250 0.000 0.934 205 T HN 0.735 nan 8.240 nan 0.000 0.440 206 G N 1.650 110.456 108.800 0.010 0.000 2.340 206 G HA2 0.519 4.481 3.960 0.003 0.000 0.245 206 G HA3 0.519 4.481 3.960 0.003 0.000 0.245 206 G C 0.301 175.235 174.900 0.057 0.000 1.294 206 G CA 0.185 45.302 45.100 0.030 0.000 0.896 206 G HN 1.034 nan 8.290 nan 0.000 0.522 207 G N 1.711 110.537 108.800 0.042 0.000 2.315 207 G HA2 0.282 4.243 3.960 0.003 0.000 0.294 207 G HA3 0.282 4.243 3.960 0.003 0.000 0.294 207 G C -1.006 173.912 174.900 0.030 0.000 1.300 207 G CA -1.121 44.008 45.100 0.048 0.000 0.843 207 G HN 0.636 nan 8.290 nan 0.000 0.527 208 N N 0.385 119.098 118.700 0.021 0.000 2.468 208 N HA 0.535 5.277 4.740 0.003 0.000 0.265 208 N C 0.439 175.945 175.510 -0.006 0.000 1.199 208 N CA 1.019 54.069 53.050 0.000 0.000 0.928 208 N CB 1.412 39.895 38.487 -0.007 0.000 1.059 208 N HN 1.129 nan 8.380 nan 0.000 0.467 209 G N 1.167 109.950 108.800 -0.028 0.000 2.649 209 G HA2 0.487 4.449 3.960 0.003 0.000 0.290 209 G HA3 0.487 4.449 3.960 0.003 0.000 0.290 209 G C -3.202 171.607 174.900 -0.151 0.000 1.426 209 G CA -0.938 44.124 45.100 -0.063 0.000 0.794 209 G HN 0.273 nan 8.290 nan 0.000 0.483 210 P HA 0.411 nan 4.420 nan 0.000 0.282 210 P C -0.753 176.311 177.300 -0.394 0.000 1.262 210 P CA -0.106 62.615 63.100 -0.632 0.000 0.773 210 P CB 1.376 32.245 31.700 -1.384 0.000 0.879 211 R N 1.745 122.188 120.500 -0.095 0.000 2.808 211 R HA 0.555 4.897 4.340 0.003 0.000 0.272 211 R C -0.847 175.598 176.300 0.241 0.000 0.995 211 R CA -1.268 54.840 56.100 0.013 0.000 0.917 211 R CB 1.789 32.086 30.300 -0.004 0.000 1.217 211 R HN 0.346 nan 8.270 nan 0.000 0.471 212 L N 2.633 123.947 121.223 0.151 0.000 2.265 212 L HA 0.226 4.568 4.340 0.003 0.000 0.288 212 L C 1.084 177.976 176.870 0.036 0.000 1.058 212 L CA 0.173 55.088 54.840 0.124 0.000 0.809 212 L CB 0.648 42.732 42.059 0.041 0.000 1.179 212 L HN 0.640 nan 8.230 nan 0.000 0.429 213 H N 5.030 124.054 119.070 -0.078 0.000 2.317 213 H HA 0.059 4.616 4.556 0.003 0.000 0.304 213 H C -0.364 174.969 175.328 0.009 0.000 1.067 213 H CA 1.668 57.640 56.048 -0.127 0.000 1.352 213 H CB 0.406 30.020 29.762 -0.247 0.000 1.398 213 H HN 0.808 nan 8.280 nan 0.000 0.510 214 H N -2.977 116.189 119.070 0.160 0.000 2.950 214 H HA 0.355 4.913 4.556 0.003 0.000 0.307 214 H C -1.648 173.768 175.328 0.147 0.000 1.403 214 H CA -0.767 55.384 56.048 0.172 0.000 1.145 214 H CB 0.825 30.784 29.762 0.327 0.000 1.844 214 H HN -0.059 nan 8.280 nan 0.000 0.515 215 V N 0.658 120.734 119.914 0.269 0.000 2.555 215 V HA 0.683 4.805 4.120 0.003 0.000 0.302 215 V C 0.132 176.245 176.094 0.032 0.000 1.038 215 V CA -0.363 61.999 62.300 0.103 0.000 0.887 215 V CB 1.150 33.028 31.823 0.092 0.000 0.991 215 V HN 0.995 nan 8.190 nan 0.000 0.434 216 A N 4.474 127.072 122.820 -0.369 0.000 2.331 216 A HA 0.915 5.237 4.320 0.003 0.000 0.320 216 A C -1.178 176.044 177.584 -0.603 0.000 1.138 216 A CA -0.335 51.428 52.037 -0.456 0.000 0.790 216 A CB 0.719 19.090 19.000 -1.049 0.000 1.206 216 A HN 0.605 nan 8.150 nan 0.000 0.470 217 F N 0.920 120.814 119.950 -0.094 0.000 2.492 217 F HA 0.544 5.073 4.527 0.004 0.000 0.327 217 F C 0.887 176.706 175.800 0.032 0.000 1.079 217 F CA -0.140 57.837 58.000 -0.039 0.000 0.967 217 F CB 2.423 41.428 39.000 0.009 0.000 1.169 217 F HN 0.493 nan 8.300 nan 0.000 0.472 218 S N 0.186 116.031 115.700 0.241 0.000 2.646 218 S HA 0.631 5.103 4.470 0.003 0.000 0.276 218 S C -0.068 174.609 174.600 0.128 0.000 1.222 218 S CA -0.768 57.563 58.200 0.218 0.000 1.014 218 S CB 1.413 64.729 63.200 0.192 0.000 0.991 218 S HN 0.704 nan 8.310 nan 0.000 0.533 219 T N -1.247 113.360 114.554 0.087 0.000 2.940 219 T HA 0.461 4.813 4.350 0.003 0.000 0.288 219 T C 0.625 175.321 174.700 -0.006 0.000 1.045 219 T CA -0.737 61.349 62.100 -0.024 0.000 1.018 219 T CB 0.725 69.576 68.868 -0.028 0.000 1.151 219 T HN 0.552 nan 8.240 nan 0.000 0.529 220 H N 0.531 119.656 119.070 0.092 0.000 2.326 220 H HA 0.228 4.785 4.556 0.003 0.000 0.301 220 H C 0.615 175.944 175.328 0.001 0.000 1.081 220 H CA 1.205 57.308 56.048 0.092 0.000 1.334 220 H CB 0.334 30.188 29.762 0.153 0.000 1.385 220 H HN 0.667 nan 8.280 nan 0.000 0.504 221 E N -0.253 119.945 120.200 -0.003 0.000 2.410 221 E HA 0.224 4.575 4.350 0.003 0.000 0.269 221 E C 0.576 176.983 176.600 -0.322 0.000 0.937 221 E CA -0.720 55.565 56.400 -0.192 0.000 0.793 221 E CB 2.132 31.657 29.700 -0.292 0.000 1.314 221 E HN -0.009 nan 8.360 nan 0.000 0.447 222 K N 0.286 120.479 120.400 -0.345 0.000 2.097 222 K HA -0.169 4.153 4.320 0.003 0.000 0.205 222 K C 1.926 178.321 176.600 -0.342 0.000 1.050 222 K CA 1.698 57.657 56.287 -0.547 0.000 0.938 222 K CB -0.290 31.650 32.500 -0.933 0.000 0.718 222 K HN 0.510 nan 8.250 nan 0.000 0.442 223 H N -0.012 118.976 119.070 -0.138 0.000 2.456 223 H HA -0.003 4.554 4.556 0.003 0.000 0.296 223 H C 1.244 176.568 175.328 -0.007 0.000 1.079 223 H CA 1.651 57.665 56.048 -0.056 0.000 1.322 223 H CB -0.569 29.174 29.762 -0.031 0.000 1.388 223 H HN 0.230 nan 8.280 nan 0.000 0.538 224 N N 0.508 119.016 118.700 -0.320 0.000 2.166 224 N HA -0.074 4.668 4.740 0.003 0.000 0.186 224 N C 1.529 177.020 175.510 -0.032 0.000 1.019 224 N CA 1.680 54.658 53.050 -0.119 0.000 0.856 224 N CB -0.057 38.325 38.487 -0.175 0.000 0.993 224 N HN 0.352 nan 8.380 nan 0.000 0.426 225 I N 0.596 121.172 120.570 0.009 0.000 2.286 225 I HA -0.182 3.990 4.170 0.003 0.000 0.245 225 I C 1.791 177.976 176.117 0.112 0.000 1.104 225 I CA 0.893 62.252 61.300 0.099 0.000 1.397 225 I CB -0.183 37.970 38.000 0.255 0.000 1.072 225 I HN 0.134 nan 8.210 nan 0.000 0.417 226 I N 0.540 121.192 120.570 0.138 0.000 2.208 226 I HA -0.328 3.844 4.170 0.003 0.000 0.245 226 I C 2.669 178.826 176.117 0.066 0.000 1.097 226 I CA 1.314 62.686 61.300 0.120 0.000 1.363 226 I CB -0.386 37.686 38.000 0.120 0.000 1.051 226 I HN 0.299 nan 8.210 nan 0.000 0.413 227 Q N 1.755 121.588 119.800 0.055 0.000 2.096 227 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 227 Q C 1.990 177.985 176.000 -0.008 0.000 0.982 227 Q CA 1.893 57.711 55.803 0.024 0.000 0.850 227 Q CB -0.447 28.307 28.738 0.026 0.000 0.901 227 Q HN 0.539 nan 8.270 nan 0.000 0.422 228 I N -0.311 120.247 120.570 -0.020 0.000 2.163 228 I HA -0.385 3.787 4.170 0.003 0.000 0.243 228 I C 2.285 178.386 176.117 -0.027 0.000 1.085 228 I CA 1.130 62.401 61.300 -0.048 0.000 1.347 228 I CB -0.471 37.495 38.000 -0.057 0.000 1.044 228 I HN 0.337 nan 8.210 nan 0.000 0.408 229 C N 0.521 119.823 119.300 0.003 0.000 2.429 229 C HA -0.171 4.291 4.460 0.003 0.000 0.277 229 C C 2.477 177.471 174.990 0.008 0.000 1.262 229 C CA 0.693 59.718 59.018 0.012 0.000 1.733 229 C CB -1.047 26.709 27.740 0.027 0.000 2.010 229 C HN 0.524 nan 8.230 nan 0.000 0.483 230 D N 0.562 120.968 120.400 0.009 0.000 2.117 230 D HA -0.135 4.507 4.640 0.003 0.000 0.197 230 D C 2.159 178.455 176.300 -0.007 0.000 0.987 230 D CA 1.157 55.161 54.000 0.006 0.000 0.829 230 D CB -0.450 40.356 40.800 0.010 0.000 0.961 230 D HN 0.540 nan 8.370 nan 0.000 0.460 231 K N 0.133 120.521 120.400 -0.020 0.000 2.026 231 K HA -0.073 4.249 4.320 0.003 0.000 0.208 231 K C 2.200 178.782 176.600 -0.031 0.000 1.048 231 K CA 0.866 57.133 56.287 -0.035 0.000 0.929 231 K CB -0.031 32.432 32.500 -0.062 0.000 0.713 231 K HN 0.050 nan 8.250 nan 0.000 0.439 232 M N -0.149 119.435 119.600 -0.027 0.000 2.159 232 M HA -0.093 4.389 4.480 0.003 0.000 0.263 232 M C 2.207 178.508 176.300 0.002 0.000 1.063 232 M CA 1.645 56.939 55.300 -0.010 0.000 1.110 232 M CB -0.384 32.219 32.600 0.005 0.000 1.374 232 M HN 0.384 nan 8.290 nan 0.000 0.411 233 G N 0.136 108.937 108.800 0.002 0.000 2.421 233 G HA2 -0.159 3.803 3.960 0.003 0.000 0.216 233 G HA3 -0.159 3.803 3.960 0.003 0.000 0.216 233 G C 1.624 176.524 174.900 0.001 0.000 1.171 233 G CA 0.974 46.077 45.100 0.005 0.000 0.775 233 G HN 0.540 nan 8.290 nan 0.000 0.543 234 A N 0.313 123.131 122.820 -0.004 0.000 1.969 234 A HA 0.182 4.504 4.320 0.003 0.000 0.218 234 A C 2.245 179.825 177.584 -0.007 0.000 1.169 234 A CA 0.924 52.958 52.037 -0.006 0.000 0.635 234 A CB -0.282 18.712 19.000 -0.010 0.000 0.810 234 A HN 0.356 nan 8.150 nan 0.000 0.445 235 L N -1.409 119.809 121.223 -0.008 0.000 2.599 235 L HA 0.084 4.426 4.340 0.003 0.000 0.230 235 L C 0.432 177.303 176.870 0.002 0.000 1.141 235 L CA -0.241 54.595 54.840 -0.006 0.000 0.877 235 L CB -0.105 41.948 42.059 -0.011 0.000 1.009 235 L HN 0.279 nan 8.230 nan 0.000 0.447 236 R N 1.094 121.596 120.500 0.003 0.000 3.416 236 R HA -0.179 4.163 4.340 0.003 0.000 0.263 236 R C 0.370 176.677 176.300 0.010 0.000 1.053 236 R CA 1.006 57.110 56.100 0.006 0.000 0.705 236 R CB -2.182 28.121 30.300 0.004 0.000 1.124 236 R HN 0.607 nan 8.270 nan 0.000 0.444 237 I N -3.146 117.434 120.570 0.017 0.000 3.658 237 I HA 0.154 4.325 4.170 0.003 0.000 0.328 237 I C 1.415 177.552 176.117 0.032 0.000 1.567 237 I CA 0.062 61.378 61.300 0.027 0.000 1.078 237 I CB 0.940 38.968 38.000 0.046 0.000 1.267 237 I HN 0.023 nan 8.210 nan 0.000 0.495 238 S N 0.663 116.377 115.700 0.023 0.000 2.469 238 S HA -0.215 4.257 4.470 0.003 0.000 0.238 238 S C 1.506 176.120 174.600 0.024 0.000 0.998 238 S CA 1.298 59.512 58.200 0.024 0.000 0.957 238 S CB -0.626 62.584 63.200 0.017 0.000 0.764 238 S HN 0.733 nan 8.310 nan 0.000 0.514 239 D N 1.367 121.778 120.400 0.017 0.000 2.350 239 D HA -0.118 4.524 4.640 0.003 0.000 0.216 239 D C 1.514 177.824 176.300 0.016 0.000 0.968 239 D CA 0.420 54.426 54.000 0.011 0.000 0.894 239 D CB -0.313 40.488 40.800 0.001 0.000 0.909 239 D HN 0.317 nan 8.370 nan 0.000 0.520 240 R N 0.246 120.766 120.500 0.033 0.000 2.317 240 R HA 0.292 4.634 4.340 0.003 0.000 0.208 240 R C 0.576 176.927 176.300 0.084 0.000 0.914 240 R CA -0.310 55.818 56.100 0.047 0.000 1.060 240 R CB 0.007 30.345 30.300 0.064 0.000 1.015 240 R HN 0.306 nan 8.270 nan 0.000 0.498 241 I N 1.840 122.455 120.570 0.074 0.000 2.363 241 I HA -0.001 4.171 4.170 0.003 0.000 0.292 241 I C 1.728 177.897 176.117 0.087 0.000 1.075 241 I CA 0.127 61.479 61.300 0.087 0.000 1.333 241 I CB 0.927 38.963 38.000 0.060 0.000 1.415 241 I HN 0.126 nan 8.210 nan 0.000 0.502 242 E N 6.973 127.253 120.200 0.133 0.000 2.060 242 E HA 0.039 4.391 4.350 0.003 0.000 0.189 242 E C 0.720 177.404 176.600 0.140 0.000 0.974 242 E CA 0.473 56.951 56.400 0.131 0.000 0.808 242 E CB 0.602 30.399 29.700 0.162 0.000 0.768 242 E HN 0.562 nan 8.360 nan 0.000 0.453 243 R N -1.128 119.504 120.500 0.220 0.000 2.536 243 R HA 0.424 4.766 4.340 0.003 0.000 0.269 243 R C -0.925 175.520 176.300 0.242 0.000 1.113 243 R CA 0.348 56.574 56.100 0.209 0.000 0.948 243 R CB 1.585 32.013 30.300 0.212 0.000 1.237 243 R HN 0.301 nan 8.270 nan 0.000 0.441 244 G N 3.264 112.110 108.800 0.077 0.000 2.483 244 G HA2 -0.108 3.854 3.960 0.003 0.000 0.521 244 G HA3 -0.108 3.854 3.960 0.003 0.000 0.521 244 G C -2.834 171.989 174.900 -0.128 0.000 1.278 244 G CA -0.653 44.356 45.100 -0.152 0.000 0.965 244 G HN 0.547 nan 8.290 nan 0.000 0.504 245 P HA 0.612 nan 4.420 nan 0.000 0.276 245 P C 0.394 177.195 177.300 -0.833 0.000 1.244 245 P CA 0.692 63.442 63.100 -0.584 0.000 0.801 245 P CB 1.490 32.971 31.700 -0.365 0.000 1.006 246 G N 0.193 107.916 108.800 -1.796 0.000 2.721 246 G HA2 0.561 4.523 3.960 0.003 0.000 0.296 246 G HA3 0.561 4.523 3.960 0.003 0.000 0.296 246 G C -1.559 172.185 174.900 -1.926 0.000 1.383 246 G CA -0.806 43.223 45.100 -1.785 0.000 0.788 246 G HN 0.589 nan 8.290 nan 0.000 0.500 247 R N 0.033 119.479 120.500 -1.756 0.000 2.393 247 R HA 0.493 4.835 4.340 0.003 0.000 0.310 247 R C -0.531 175.549 176.300 -0.367 0.000 0.968 247 R CA -0.597 55.020 56.100 -0.806 0.000 0.867 247 R CB 0.237 30.174 30.300 -0.604 0.000 1.124 247 R HN 0.538 nan 8.270 nan 0.000 0.450 248 H N 2.138 121.151 119.070 -0.096 0.000 2.629 248 H HA 0.181 4.739 4.556 0.003 0.000 0.357 248 H C 0.916 176.063 175.328 -0.300 0.000 1.121 248 H CA 0.773 56.679 56.048 -0.236 0.000 1.406 248 H CB 1.749 31.340 29.762 -0.285 0.000 1.456 248 H HN 0.895 nan 8.280 nan 0.000 0.579 249 G N 2.089 110.737 108.800 -0.254 0.000 2.551 249 G HA2 -0.092 3.870 3.960 0.003 0.000 0.214 249 G HA3 -0.092 3.870 3.960 0.003 0.000 0.214 249 G C 0.153 174.653 174.900 -0.667 0.000 1.250 249 G CA -0.005 44.789 45.100 -0.510 0.000 0.825 249 G HN 0.460 nan 8.290 nan 0.000 0.549 250 V N 2.109 121.330 119.914 -1.154 0.000 2.539 250 V HA 0.238 4.359 4.120 0.003 0.000 0.300 250 V C 1.436 177.137 176.094 -0.656 0.000 1.019 250 V CA 1.655 63.370 62.300 -0.976 0.000 1.160 250 V CB 0.302 31.203 31.823 -1.536 0.000 0.901 250 V HN 1.407 nan 8.190 nan 0.000 0.481 251 S N 3.144 118.634 115.700 -0.349 0.000 2.000 251 S HA -0.306 4.166 4.470 0.003 0.000 0.243 251 S C 1.025 175.651 174.600 0.044 0.000 1.092 251 S CA 1.302 59.416 58.200 -0.144 0.000 1.426 251 S CB -1.781 61.323 63.200 -0.160 0.000 1.779 251 S HN 1.898 nan 8.310 nan 0.000 0.565 252 N N 1.063 119.744 118.700 -0.032 0.000 2.815 252 N HA -0.180 4.562 4.740 0.003 0.000 0.247 252 N C 0.022 175.503 175.510 -0.049 0.000 1.030 252 N CA 2.116 55.127 53.050 -0.065 0.000 0.881 252 N CB -1.670 36.817 38.487 0.000 0.000 1.134 252 N HN 1.931 nan 8.380 nan 0.000 0.582 253 A N -0.116 122.661 122.820 -0.071 0.000 2.371 253 A HA 0.470 4.792 4.320 0.003 0.000 0.257 253 A C 0.110 177.651 177.584 -0.073 0.000 1.089 253 A CA -0.326 51.583 52.037 -0.213 0.000 0.794 253 A CB 0.081 18.587 19.000 -0.823 0.000 1.029 253 A HN 0.334 nan 8.150 nan 0.000 0.488 254 F N 2.574 122.408 119.950 -0.194 0.000 2.429 254 F HA 0.520 5.049 4.527 0.003 0.000 0.348 254 F C -0.075 175.628 175.800 -0.161 0.000 1.109 254 F CA 0.471 58.364 58.000 -0.178 0.000 1.232 254 F CB 0.509 39.447 39.000 -0.103 0.000 1.157 254 F HN 0.628 nan 8.300 nan 0.000 0.564 255 Y N 4.442 124.299 120.300 -0.738 0.000 2.655 255 Y HA 0.771 5.323 4.550 0.003 0.000 0.336 255 Y C -2.391 173.184 175.900 -0.542 0.000 1.154 255 Y CA -1.850 55.930 58.100 -0.533 0.000 1.055 255 Y CB 1.229 39.262 38.460 -0.711 0.000 1.295 255 Y HN 0.701 nan 8.280 nan 0.000 0.465 256 L N 1.949 123.032 121.223 -0.233 0.000 2.549 256 L HA 0.593 4.935 4.340 0.003 0.000 0.259 256 L C -2.445 174.307 176.870 -0.197 0.000 0.934 256 L CA -0.817 53.915 54.840 -0.180 0.000 0.865 256 L CB 2.058 44.055 42.059 -0.104 0.000 1.352 256 L HN 0.711 nan 8.230 nan 0.000 0.410 257 Y N 5.423 125.851 120.300 0.214 0.000 2.341 257 Y HA 0.738 5.290 4.550 0.004 0.000 0.338 257 Y C 0.248 176.250 175.900 0.169 0.000 0.965 257 Y CA -0.596 57.637 58.100 0.221 0.000 1.108 257 Y CB 1.548 40.198 38.460 0.318 0.000 1.180 257 Y HN 0.584 nan 8.280 nan 0.000 0.458 258 I N 0.752 121.505 120.570 0.305 0.000 3.108 258 I HA 0.745 4.917 4.170 0.003 0.000 0.312 258 I C -1.576 174.673 176.117 0.220 0.000 1.095 258 I CA -1.406 60.042 61.300 0.247 0.000 1.000 258 I CB 2.585 40.739 38.000 0.257 0.000 1.229 258 I HN 0.390 nan 8.210 nan 0.000 0.454 259 L N 2.881 124.176 121.223 0.119 0.000 2.333 259 L HA 0.426 4.768 4.340 0.003 0.000 0.280 259 L C -0.553 176.077 176.870 -0.400 0.000 1.004 259 L CA -0.799 54.010 54.840 -0.051 0.000 0.820 259 L CB 1.593 43.614 42.059 -0.063 0.000 1.247 259 L HN 0.704 nan 8.230 nan 0.000 0.416 260 D N 3.593 123.642 120.400 -0.586 0.000 2.414 260 D HA 0.162 4.804 4.640 0.003 0.000 0.251 260 D C -2.009 173.875 176.300 -0.693 0.000 1.252 260 D CA -1.866 51.376 54.000 -1.263 0.000 0.999 260 D CB 0.589 40.934 40.800 -0.759 0.000 1.093 260 D HN 0.139 nan 8.370 nan 0.000 0.515 261 P HA -0.087 nan 4.420 nan 0.000 0.218 261 P C 0.234 177.399 177.300 -0.225 0.000 1.146 261 P CA 1.229 64.155 63.100 -0.291 0.000 0.813 261 P CB 0.134 31.731 31.700 -0.172 0.000 0.778 262 D N -1.782 118.466 120.400 -0.253 0.000 2.358 262 D HA 0.080 4.722 4.640 0.003 0.000 0.224 262 D C 0.113 176.173 176.300 -0.399 0.000 1.123 262 D CA -0.004 53.806 54.000 -0.317 0.000 0.833 262 D CB -0.435 40.128 40.800 -0.395 0.000 0.946 262 D HN -0.006 nan 8.370 nan 0.000 0.505 263 N N 0.700 119.221 118.700 -0.298 0.000 2.753 263 N HA -0.174 4.568 4.740 0.003 0.000 0.251 263 N C -0.479 174.926 175.510 -0.175 0.000 1.097 263 N CA 0.558 53.474 53.050 -0.223 0.000 0.786 263 N CB -1.302 37.078 38.487 -0.179 0.000 1.137 263 N HN 0.406 nan 8.380 nan 0.000 0.566 264 H N 0.692 119.722 119.070 -0.067 0.000 3.004 264 H HA 0.088 4.646 4.556 0.003 0.000 0.316 264 H C 1.109 176.451 175.328 0.023 0.000 1.014 264 H CA 0.246 56.290 56.048 -0.007 0.000 1.454 264 H CB 0.421 30.221 29.762 0.064 0.000 1.472 264 H HN 0.215 nan 8.280 nan 0.000 0.571 265 R N 3.686 124.287 120.500 0.168 0.000 2.340 265 R HA 0.209 4.551 4.340 0.003 0.000 0.300 265 R C -0.658 175.831 176.300 0.315 0.000 1.069 265 R CA -0.567 55.642 56.100 0.181 0.000 0.984 265 R CB 0.270 30.613 30.300 0.073 0.000 1.003 265 R HN 0.401 nan 8.270 nan 0.000 0.459 266 I N 3.620 124.398 120.570 0.345 0.000 2.406 266 I HA 0.250 4.422 4.170 0.003 0.000 0.290 266 I C -0.003 176.302 176.117 0.312 0.000 0.999 266 I CA -0.542 60.989 61.300 0.386 0.000 1.124 266 I CB 1.584 39.855 38.000 0.452 0.000 1.289 266 I HN 0.719 nan 8.210 nan 0.000 0.441 267 E N 6.168 126.510 120.200 0.237 0.000 2.216 267 E HA 0.494 4.845 4.350 0.003 0.000 0.279 267 E C -1.139 175.528 176.600 0.111 0.000 0.997 267 E CA -0.662 55.752 56.400 0.023 0.000 0.817 267 E CB 1.416 31.048 29.700 -0.114 0.000 1.096 267 E HN 0.318 nan 8.360 nan 0.000 0.393 268 I N 4.060 124.674 120.570 0.073 0.000 2.460 268 I HA 0.359 4.531 4.170 0.003 0.000 0.298 268 I C -0.689 175.558 176.117 0.216 0.000 0.989 268 I CA -0.697 60.694 61.300 0.151 0.000 1.173 268 I CB 0.782 38.839 38.000 0.095 0.000 1.338 268 I HN 0.612 nan 8.210 nan 0.000 0.456 269 Y N 3.337 123.703 120.300 0.109 0.000 2.513 269 Y HA 0.561 5.113 4.550 0.003 0.000 0.340 269 Y C -0.760 175.241 175.900 0.168 0.000 1.055 269 Y CA -0.294 57.906 58.100 0.167 0.000 1.020 269 Y CB 2.148 40.733 38.460 0.209 0.000 1.301 269 Y HN 0.689 nan 8.280 nan 0.000 0.453 270 T N 4.667 119.212 114.554 -0.015 0.000 2.932 270 T HA 0.317 4.669 4.350 0.003 0.000 0.318 270 T C -1.463 173.191 174.700 -0.076 0.000 1.265 270 T CA -0.247 61.871 62.100 0.031 0.000 1.036 270 T CB 1.400 70.318 68.868 0.083 0.000 1.209 270 T HN 0.822 nan 8.240 nan 0.000 0.484 271 Q N 1.293 121.100 119.800 0.012 0.000 2.479 271 Q HA -0.140 4.201 4.340 0.003 0.000 0.282 271 Q C -0.414 175.593 176.000 0.013 0.000 1.279 271 Q CA 0.978 56.800 55.803 0.033 0.000 0.815 271 Q CB -1.254 27.508 28.738 0.040 0.000 1.204 271 Q HN 0.866 nan 8.270 nan 0.000 0.444 272 D N -0.056 120.339 120.400 -0.008 0.000 2.398 272 D HA 0.268 4.910 4.640 0.003 0.000 0.264 272 D C 0.334 176.694 176.300 0.100 0.000 1.263 272 D CA 0.086 54.102 54.000 0.026 0.000 1.037 272 D CB 0.257 41.056 40.800 -0.001 0.000 1.101 272 D HN 0.258 nan 8.370 nan 0.000 0.551 273 Y N -3.608 116.736 120.300 0.072 0.000 2.621 273 Y HA 0.498 5.050 4.550 0.003 0.000 0.334 273 Y C -0.609 175.350 175.900 0.098 0.000 1.074 273 Y CA -1.972 56.176 58.100 0.082 0.000 1.149 273 Y CB 0.367 38.856 38.460 0.048 0.000 1.302 273 Y HN 0.403 nan 8.280 nan 0.000 0.501 274 Y N 1.570 121.974 120.300 0.173 0.000 2.377 274 Y HA 0.370 4.922 4.550 0.003 0.000 0.330 274 Y C 0.754 176.703 175.900 0.081 0.000 1.108 274 Y CA 0.438 58.579 58.100 0.068 0.000 1.308 274 Y CB 1.290 39.797 38.460 0.077 0.000 1.216 274 Y HN 0.860 nan 8.280 nan 0.000 0.518 275 T N 0.382 114.442 114.554 -0.823 0.000 3.170 275 T HA 0.211 4.562 4.350 0.003 0.000 0.288 275 T C 1.381 175.585 174.700 -0.825 0.000 0.992 275 T CA 0.173 61.850 62.100 -0.705 0.000 0.909 275 T CB -0.063 68.367 68.868 -0.729 0.000 1.133 275 T HN 0.756 nan 8.240 nan 0.000 0.530 276 G N 1.039 109.006 108.800 -1.388 0.000 2.598 276 G HA2 0.060 4.022 3.960 0.003 0.000 0.215 276 G HA3 0.060 4.022 3.960 0.003 0.000 0.215 276 G C 0.087 174.909 174.900 -0.130 0.000 1.131 276 G CA -0.070 44.713 45.100 -0.528 0.000 0.785 276 G HN 0.442 nan 8.290 nan 0.000 0.539 277 D N 0.320 120.643 120.400 -0.128 0.000 2.350 277 D HA 0.224 4.865 4.640 0.003 0.000 0.249 277 D C -1.012 175.319 176.300 0.053 0.000 1.119 277 D CA -1.976 52.076 54.000 0.086 0.000 0.886 277 D CB 1.888 42.783 40.800 0.158 0.000 1.195 277 D HN 0.019 nan 8.370 nan 0.000 0.437 278 P HA -0.091 nan 4.420 nan 0.000 0.223 278 P C 0.172 177.503 177.300 0.051 0.000 1.151 278 P CA 0.846 63.977 63.100 0.051 0.000 0.787 278 P CB 0.297 32.020 31.700 0.038 0.000 0.788 279 D N -1.502 118.930 120.400 0.052 0.000 2.525 279 D HA 0.015 4.657 4.640 0.003 0.000 0.229 279 D C 0.136 176.467 176.300 0.052 0.000 1.202 279 D CA -0.967 53.062 54.000 0.048 0.000 0.828 279 D CB -1.582 39.243 40.800 0.042 0.000 1.008 279 D HN -0.048 nan 8.370 nan 0.000 0.493 280 N N 2.075 120.809 118.700 0.056 0.000 2.294 280 N HA -0.004 4.738 4.740 0.003 0.000 0.263 280 N C -2.289 173.257 175.510 0.061 0.000 1.281 280 N CA -0.575 52.507 53.050 0.055 0.000 0.846 280 N CB 0.389 38.898 38.487 0.036 0.000 1.061 280 N HN -0.037 nan 8.380 nan 0.000 0.478 281 P HA 0.046 nan 4.420 nan 0.000 0.266 281 P C -0.782 176.547 177.300 0.048 0.000 1.215 281 P CA 0.047 63.165 63.100 0.031 0.000 0.763 281 P CB 0.520 32.218 31.700 -0.003 0.000 0.806 282 T N 4.422 119.008 114.554 0.054 0.000 2.907 282 T HA 0.338 4.690 4.350 0.003 0.000 0.298 282 T C 0.568 175.293 174.700 0.043 0.000 1.017 282 T CA 0.045 62.189 62.100 0.073 0.000 1.118 282 T CB 0.137 69.053 68.868 0.081 0.000 0.948 282 T HN 0.200 nan 8.240 nan 0.000 0.531 283 I N 2.644 123.251 120.570 0.060 0.000 2.389 283 I HA 0.289 4.461 4.170 0.003 0.000 0.288 283 I C 0.144 176.298 176.117 0.062 0.000 0.999 283 I CA -0.653 60.647 61.300 -0.001 0.000 1.129 283 I CB 1.746 39.745 38.000 -0.002 0.000 1.288 283 I HN 0.499 nan 8.210 nan 0.000 0.444 284 T N 4.642 119.192 114.554 -0.007 0.000 2.770 284 T HA 0.392 4.744 4.350 0.003 0.000 0.283 284 T C -0.941 173.776 174.700 0.029 0.000 0.988 284 T CA -0.404 61.756 62.100 0.099 0.000 0.957 284 T CB 0.547 69.473 68.868 0.096 0.000 0.930 284 T HN 0.273 nan 8.240 nan 0.000 0.443 285 W N 2.381 123.707 121.300 0.044 0.000 2.512 285 W HA 0.434 5.095 4.660 0.003 0.000 0.335 285 W C 0.749 177.312 176.519 0.074 0.000 1.088 285 W CA -0.909 56.466 57.345 0.050 0.000 1.236 285 W CB 0.583 30.043 29.460 -0.001 0.000 1.307 285 W HN 0.478 nan 8.180 nan 0.000 0.567 286 N N 1.397 120.291 118.700 0.324 0.000 2.520 286 N HA -0.010 4.732 4.740 0.003 0.000 0.273 286 N C 0.802 176.369 175.510 0.095 0.000 1.155 286 N CA -0.017 53.180 53.050 0.245 0.000 0.967 286 N CB 1.742 40.436 38.487 0.345 0.000 1.092 286 N HN 0.502 nan 8.380 nan 0.000 0.457 287 V N 4.516 124.388 119.914 -0.070 0.000 2.720 287 V HA -0.168 3.954 4.120 0.003 0.000 0.256 287 V C 1.462 177.221 176.094 -0.559 0.000 1.082 287 V CA 1.627 63.685 62.300 -0.404 0.000 1.101 287 V CB -0.797 30.517 31.823 -0.849 0.000 0.693 287 V HN 0.686 nan 8.190 nan 0.000 0.479 288 H N -1.016 117.877 119.070 -0.296 0.000 2.539 288 H HA 0.161 4.719 4.556 0.003 0.000 0.267 288 H C 0.501 175.304 175.328 -0.875 0.000 0.982 288 H CA 0.322 56.041 56.048 -0.548 0.000 1.146 288 H CB 0.029 29.407 29.762 -0.639 0.000 1.382 288 H HN 0.440 nan 8.280 nan 0.000 0.577 289 D N 1.414 121.405 120.400 -0.683 0.000 2.338 289 D HA -0.076 4.566 4.640 0.003 0.000 0.255 289 D C 0.977 177.020 176.300 -0.429 0.000 1.237 289 D CA -0.097 53.367 54.000 -0.893 0.000 0.883 289 D CB 0.383 41.101 40.800 -0.137 0.000 1.087 289 D HN 0.057 nan 8.370 nan 0.000 0.485 290 N N 2.856 121.315 118.700 -0.403 0.000 2.609 290 N HA -0.099 4.643 4.740 0.003 0.000 0.190 290 N C 0.780 176.247 175.510 -0.073 0.000 1.157 290 N CA 0.769 53.726 53.050 -0.154 0.000 0.918 290 N CB 0.190 38.672 38.487 -0.009 0.000 0.978 290 N HN 0.487 nan 8.380 nan 0.000 0.448 291 Q N -0.950 118.834 119.800 -0.026 0.000 2.219 291 Q HA 0.112 4.454 4.340 0.003 0.000 0.209 291 Q C 1.431 177.466 176.000 0.058 0.000 0.854 291 Q CA -0.244 55.602 55.803 0.071 0.000 0.960 291 Q CB 0.529 29.301 28.738 0.056 0.000 1.116 291 Q HN 0.479 nan 8.270 nan 0.000 0.500 292 R N 0.051 120.457 120.500 -0.156 0.000 2.119 292 R HA 0.046 4.388 4.340 0.003 0.000 0.222 292 R C 1.608 177.494 176.300 -0.690 0.000 1.088 292 R CA 0.709 56.407 56.100 -0.669 0.000 0.984 292 R CB 0.141 30.218 30.300 -0.372 0.000 0.884 292 R HN 0.039 nan 8.270 nan 0.000 0.447 293 R N 0.048 120.324 120.500 -0.373 0.000 2.119 293 R HA 0.108 4.449 4.340 0.003 0.000 0.202 293 R C -0.225 175.944 176.300 -0.218 0.000 1.114 293 R CA 0.574 56.474 56.100 -0.334 0.000 1.089 293 R CB 0.211 30.304 30.300 -0.345 0.000 1.000 293 R HN 0.146 nan 8.270 nan 0.000 0.487 294 D N -0.094 120.209 120.400 -0.162 0.000 2.381 294 D HA 0.025 4.666 4.640 0.003 0.000 0.235 294 D C 0.402 176.679 176.300 -0.038 0.000 1.068 294 D CA -0.424 53.518 54.000 -0.097 0.000 0.832 294 D CB 0.725 41.488 40.800 -0.062 0.000 1.101 294 D HN 0.169 nan 8.370 nan 0.000 0.515 295 W N 4.558 125.668 121.300 -0.317 0.000 2.364 295 W HA -0.133 4.529 4.660 0.003 0.000 0.281 295 W C -0.048 176.503 176.519 0.054 0.000 1.219 295 W CA 0.297 57.541 57.345 -0.167 0.000 1.220 295 W CB 0.130 29.468 29.460 -0.204 0.000 1.127 295 W HN 0.623 nan 8.180 nan 0.000 0.556 296 W N 0.116 121.457 121.300 0.068 0.000 3.290 296 W HA 0.301 4.963 4.660 0.003 0.000 0.287 296 W C 1.805 178.299 176.519 -0.040 0.000 1.288 296 W CA 0.517 57.840 57.345 -0.037 0.000 1.725 296 W CB -1.308 28.166 29.460 0.023 0.000 1.103 296 W HN 0.196 nan 8.180 nan 0.000 0.670 297 G N 1.079 109.953 108.800 0.123 0.000 2.159 297 G HA2 -0.298 3.664 3.960 0.003 0.000 0.256 297 G HA3 -0.298 3.664 3.960 0.003 0.000 0.256 297 G C 0.384 175.315 174.900 0.051 0.000 0.977 297 G CA -0.099 45.042 45.100 0.068 0.000 0.652 297 G HN 0.145 nan 8.290 nan 0.000 0.531 298 N N 1.932 120.688 118.700 0.093 0.000 2.454 298 N HA 0.293 5.035 4.740 0.003 0.000 0.254 298 N C -1.946 173.564 175.510 0.000 0.000 1.228 298 N CA -0.532 52.561 53.050 0.072 0.000 0.900 298 N CB 0.788 39.345 38.487 0.118 0.000 1.089 298 N HN 0.261 nan 8.380 nan 0.000 0.449 299 P HA 0.043 nan 4.420 nan 0.000 0.271 299 P C -0.450 176.806 177.300 -0.072 0.000 1.216 299 P CA -0.222 62.858 63.100 -0.033 0.000 0.776 299 P CB 0.690 32.404 31.700 0.023 0.000 0.881 300 V N 4.541 124.395 119.914 -0.101 0.000 2.427 300 V HA -0.001 4.121 4.120 0.003 0.000 0.268 300 V C 1.177 177.197 176.094 -0.124 0.000 1.046 300 V CA -0.479 61.690 62.300 -0.218 0.000 0.970 300 V CB 1.080 32.683 31.823 -0.366 0.000 1.001 300 V HN 0.382 nan 8.190 nan 0.000 0.476 301 V N 9.360 129.200 119.914 -0.122 0.000 2.617 301 V HA 0.072 4.194 4.120 0.003 0.000 0.304 301 V C -0.866 175.245 176.094 0.028 0.000 1.040 301 V CA -0.590 61.687 62.300 -0.039 0.000 1.149 301 V CB 1.551 33.362 31.823 -0.019 0.000 0.914 301 V HN 0.809 nan 8.190 nan 0.000 0.487 302 P HA -0.130 nan 4.420 nan 0.000 0.218 302 P C 1.790 179.186 177.300 0.160 0.000 1.148 302 P CA 1.782 64.989 63.100 0.177 0.000 0.822 302 P CB -0.001 31.774 31.700 0.126 0.000 0.784 303 S N -2.347 113.406 115.700 0.089 0.000 2.419 303 S HA -0.205 4.267 4.470 0.003 0.000 0.233 303 S C 1.923 176.548 174.600 0.043 0.000 1.016 303 S CA 0.540 58.771 58.200 0.052 0.000 0.974 303 S CB -1.782 61.427 63.200 0.015 0.000 0.786 303 S HN 0.217 nan 8.310 nan 0.000 0.492 304 W N 1.226 122.446 121.300 -0.133 0.000 2.374 304 W HA -0.065 4.596 4.660 0.003 0.000 0.288 304 W C 1.522 178.008 176.519 -0.056 0.000 1.218 304 W CA 1.207 58.434 57.345 -0.197 0.000 1.245 304 W CB -0.236 28.972 29.460 -0.420 0.000 1.126 304 W HN 0.313 nan 8.180 nan 0.000 0.545 305 Y N -1.048 119.425 120.300 0.289 0.000 2.448 305 Y HA -0.022 4.530 4.550 0.003 0.000 0.289 305 Y C 2.753 178.695 175.900 0.070 0.000 1.114 305 Y CA 1.697 59.917 58.100 0.199 0.000 1.235 305 Y CB -0.927 37.643 38.460 0.183 0.000 1.045 305 Y HN 0.007 nan 8.280 nan 0.000 0.554 306 T N -3.612 111.046 114.554 0.174 0.000 3.018 306 T HA 0.114 4.466 4.350 0.003 0.000 0.246 306 T C 0.458 175.156 174.700 -0.003 0.000 1.026 306 T CA 0.049 62.199 62.100 0.083 0.000 1.081 306 T CB 0.100 69.013 68.868 0.075 0.000 0.970 306 T HN -0.142 nan 8.240 nan 0.000 0.475 307 E N 1.692 121.853 120.200 -0.066 0.000 2.231 307 E HA 0.771 5.123 4.350 0.003 0.000 0.277 307 E C -0.569 175.890 176.600 -0.235 0.000 0.999 307 E CA -0.511 55.815 56.400 -0.125 0.000 0.827 307 E CB 1.782 31.410 29.700 -0.120 0.000 1.101 307 E HN 0.590 nan 8.360 nan 0.000 0.393 308 A N 1.505 124.219 122.820 -0.178 0.000 2.586 308 A HA 0.509 4.831 4.320 0.003 0.000 0.291 308 A C -0.777 176.755 177.584 -0.087 0.000 1.062 308 A CA -0.728 51.194 52.037 -0.192 0.000 0.666 308 A CB 1.155 20.060 19.000 -0.158 0.000 1.281 308 A HN 0.403 nan 8.150 nan 0.000 0.421 309 S N 0.869 116.552 115.700 -0.028 0.000 2.565 309 S HA 0.350 4.822 4.470 0.003 0.000 0.274 309 S C 0.191 174.798 174.600 0.010 0.000 1.309 309 S CA -0.429 57.796 58.200 0.042 0.000 1.043 309 S CB 0.643 63.973 63.200 0.217 0.000 0.939 309 S HN 0.566 nan 8.310 nan 0.000 0.504 310 K N 1.200 121.600 120.400 -0.001 0.000 2.397 310 K HA 0.253 4.575 4.320 0.003 0.000 0.265 310 K C 0.042 176.618 176.600 -0.039 0.000 0.982 310 K CA -0.251 56.015 56.287 -0.036 0.000 0.931 310 K CB 0.253 32.731 32.500 -0.035 0.000 0.943 310 K HN 0.454 nan 8.250 nan 0.000 0.501 311 V N -0.062 119.793 119.914 -0.098 0.000 2.864 311 V HA 0.546 4.668 4.120 0.003 0.000 0.314 311 V C -0.740 175.285 176.094 -0.116 0.000 1.073 311 V CA -1.147 61.087 62.300 -0.111 0.000 0.956 311 V CB 1.360 33.082 31.823 -0.168 0.000 1.023 311 V HN 0.557 nan 8.190 nan 0.000 0.435 312 L N 3.003 124.168 121.223 -0.097 0.000 2.343 312 L HA 0.554 4.896 4.340 0.003 0.000 0.275 312 L C 0.150 176.962 176.870 -0.096 0.000 1.056 312 L CA -0.713 54.075 54.840 -0.086 0.000 0.804 312 L CB 1.498 43.517 42.059 -0.066 0.000 1.203 312 L HN 0.996 nan 8.230 nan 0.000 0.440 313 D N 1.218 121.568 120.400 -0.083 0.000 2.414 313 D HA 0.049 4.691 4.640 0.003 0.000 0.259 313 D C 0.797 177.063 176.300 -0.055 0.000 1.269 313 D CA -0.523 53.433 54.000 -0.074 0.000 1.028 313 D CB 0.663 41.424 40.800 -0.066 0.000 1.093 313 D HN 0.136 nan 8.370 nan 0.000 0.545 314 L N -0.232 120.966 121.223 -0.041 0.000 2.456 314 L HA -0.018 4.324 4.340 0.003 0.000 0.224 314 L C 1.186 178.062 176.870 0.011 0.000 1.148 314 L CA 1.321 56.152 54.840 -0.016 0.000 0.825 314 L CB -1.017 41.047 42.059 0.007 0.000 0.937 314 L HN 0.408 nan 8.230 nan 0.000 0.450 315 D N -0.789 119.610 120.400 -0.001 0.000 2.340 315 D HA 0.140 4.782 4.640 0.003 0.000 0.220 315 D C 1.675 177.975 176.300 -0.000 0.000 1.039 315 D CA 0.897 54.901 54.000 0.006 0.000 0.866 315 D CB 0.428 41.227 40.800 -0.001 0.000 0.913 315 D HN 0.316 nan 8.370 nan 0.000 0.523 316 G N 1.179 109.972 108.800 -0.011 0.000 2.143 316 G HA2 -0.248 3.714 3.960 0.003 0.000 0.249 316 G HA3 -0.248 3.714 3.960 0.003 0.000 0.249 316 G C 0.175 175.060 174.900 -0.024 0.000 0.981 316 G CA -0.327 44.763 45.100 -0.016 0.000 0.665 316 G HN 0.199 nan 8.290 nan 0.000 0.528 317 N N -0.071 118.611 118.700 -0.030 0.000 2.487 317 N HA 0.479 5.221 4.740 0.003 0.000 0.292 317 N C 0.532 176.012 175.510 -0.050 0.000 1.108 317 N CA -0.401 52.628 53.050 -0.036 0.000 0.956 317 N CB 1.889 40.357 38.487 -0.033 0.000 1.176 317 N HN 0.056 nan 8.380 nan 0.000 0.484 318 V N 2.326 122.209 119.914 -0.051 0.000 2.599 318 V HA -0.056 4.066 4.120 0.003 0.000 0.300 318 V C 0.869 176.915 176.094 -0.081 0.000 1.034 318 V CA 0.001 62.261 62.300 -0.066 0.000 1.115 318 V CB 0.244 32.032 31.823 -0.058 0.000 0.934 318 V HN 0.447 nan 8.190 nan 0.000 0.485 319 Q N 2.485 122.219 119.800 -0.111 0.000 2.332 319 Q HA 0.160 4.502 4.340 0.003 0.000 0.263 319 Q C 0.080 176.007 176.000 -0.122 0.000 0.979 319 Q CA -0.264 55.460 55.803 -0.132 0.000 0.885 319 Q CB 1.051 29.671 28.738 -0.197 0.000 1.218 319 Q HN 0.754 nan 8.270 nan 0.000 0.405 320 E N 1.489 121.626 120.200 -0.105 0.000 2.398 320 E HA 0.112 4.464 4.350 0.003 0.000 0.263 320 E C -0.891 175.646 176.600 -0.106 0.000 1.046 320 E CA -0.122 56.224 56.400 -0.090 0.000 0.908 320 E CB 0.433 30.090 29.700 -0.072 0.000 0.963 320 E HN 0.323 nan 8.360 nan 0.000 0.431 321 I N 4.061 124.579 120.570 -0.088 0.000 2.396 321 I HA 0.258 4.430 4.170 0.003 0.000 0.292 321 I C -0.376 175.699 176.117 -0.068 0.000 0.999 321 I CA -0.148 61.100 61.300 -0.087 0.000 1.310 321 I CB 1.110 39.068 38.000 -0.070 0.000 1.404 321 I HN 0.470 nan 8.210 nan 0.000 0.496 322 I N 5.777 126.307 120.570 -0.068 0.000 2.378 322 I HA 0.266 4.438 4.170 0.003 0.000 0.291 322 I C 0.113 176.209 176.117 -0.035 0.000 0.992 322 I CA -0.439 60.831 61.300 -0.050 0.000 1.154 322 I CB 1.129 39.097 38.000 -0.053 0.000 1.315 322 I HN 0.479 nan 8.210 nan 0.000 0.448 323 E N 5.191 125.375 120.200 -0.026 0.000 2.338 323 E HA 0.170 4.522 4.350 0.003 0.000 0.272 323 E C -0.014 176.579 176.600 -0.012 0.000 1.029 323 E CA -0.564 55.827 56.400 -0.016 0.000 0.872 323 E CB 0.871 30.564 29.700 -0.012 0.000 1.015 323 E HN 0.358 nan 8.360 nan 0.000 0.417 324 R N 1.575 122.072 120.500 -0.005 0.000 2.489 324 R HA -0.019 4.323 4.340 0.003 0.000 0.287 324 R C 0.866 177.163 176.300 -0.005 0.000 1.053 324 R CA 0.558 56.655 56.100 -0.005 0.000 1.036 324 R CB 0.424 30.727 30.300 0.004 0.000 0.966 324 R HN 0.639 nan 8.270 nan 0.000 0.432 325 T N -0.754 113.793 114.554 -0.011 0.000 3.015 325 T HA 0.078 4.430 4.350 0.003 0.000 0.250 325 T C 0.308 175.001 174.700 -0.012 0.000 1.057 325 T CA -0.330 61.765 62.100 -0.008 0.000 1.066 325 T CB 0.187 69.049 68.868 -0.009 0.000 0.959 325 T HN 0.466 nan 8.240 nan 0.000 0.488 326 D N 2.822 123.204 120.400 -0.031 0.000 2.364 326 D HA 0.175 4.817 4.640 0.003 0.000 0.236 326 D C -0.070 176.216 176.300 -0.023 0.000 1.221 326 D CA 0.018 53.985 54.000 -0.055 0.000 0.891 326 D CB 0.226 40.952 40.800 -0.123 0.000 1.190 326 D HN 0.241 nan 8.370 nan 0.000 0.449 327 D N -0.320 120.075 120.400 -0.008 0.000 2.506 327 D HA -0.006 4.636 4.640 0.003 0.000 0.234 327 D C 0.159 176.569 176.300 0.182 0.000 1.143 327 D CA 0.370 54.431 54.000 0.101 0.000 0.871 327 D CB 0.373 41.289 40.800 0.194 0.000 1.190 327 D HN 0.074 nan 8.370 nan 0.000 0.459 328 S N 1.191 116.976 115.700 0.142 0.000 2.489 328 S HA 0.047 4.518 4.470 0.003 0.000 0.277 328 S C 1.128 175.741 174.600 0.020 0.000 1.230 328 S CA -0.601 57.650 58.200 0.086 0.000 1.053 328 S CB 1.108 64.315 63.200 0.012 0.000 0.955 328 S HN 0.449 nan 8.310 nan 0.000 0.488 329 E N 3.654 123.819 120.200 -0.060 0.000 2.085 329 E HA -0.184 4.167 4.350 0.003 0.000 0.194 329 E C 1.796 178.018 176.600 -0.630 0.000 0.994 329 E CA 1.516 57.647 56.400 -0.448 0.000 0.801 329 E CB -0.165 29.294 29.700 -0.402 0.000 0.743 329 E HN 0.856 nan 8.360 nan 0.000 0.453 330 L N 0.903 121.664 121.223 -0.770 0.000 1.989 330 L HA -0.238 4.104 4.340 0.003 0.000 0.211 330 L C 2.324 179.051 176.870 -0.237 0.000 1.071 330 L CA 1.730 56.207 54.840 -0.604 0.000 0.749 330 L CB -0.257 41.616 42.059 -0.310 0.000 0.890 330 L HN 0.149 nan 8.230 nan 0.000 0.431 331 E N -0.211 119.906 120.200 -0.139 0.000 2.110 331 E HA -0.194 4.158 4.350 0.003 0.000 0.193 331 E C 2.152 178.742 176.600 -0.016 0.000 0.988 331 E CA 1.807 58.185 56.400 -0.036 0.000 0.804 331 E CB -0.475 29.230 29.700 0.008 0.000 0.745 331 E HN 0.665 nan 8.360 nan 0.000 0.458 332 V N -0.621 119.253 119.914 -0.068 0.000 3.217 332 V HA -0.029 4.093 4.120 0.003 0.000 0.264 332 V C 1.991 178.048 176.094 -0.061 0.000 1.135 332 V CA 1.798 64.087 62.300 -0.018 0.000 1.142 332 V CB -0.585 31.202 31.823 -0.061 0.000 0.754 332 V HN 0.258 nan 8.190 nan 0.000 0.484 333 T N -0.854 113.606 114.554 -0.157 0.000 3.056 333 T HA 0.266 4.618 4.350 0.003 0.000 0.243 333 T C 1.571 176.254 174.700 -0.028 0.000 0.995 333 T CA 0.962 62.975 62.100 -0.145 0.000 1.091 333 T CB 0.039 68.764 68.868 -0.238 0.000 0.990 333 T HN 0.652 nan 8.240 nan 0.000 0.464 334 I N -0.895 119.665 120.570 -0.015 0.000 4.327 334 I HA 0.578 4.750 4.170 0.003 0.000 0.331 334 I C 1.013 177.168 176.117 0.063 0.000 1.348 334 I CA -0.866 60.460 61.300 0.044 0.000 1.152 334 I CB 0.050 38.090 38.000 0.067 0.000 1.151 334 I HN 0.214 nan 8.210 nan 0.000 0.410 335 G N 0.885 109.713 108.800 0.048 0.000 2.651 335 G HA2 0.406 4.368 3.960 0.003 0.000 0.260 335 G HA3 0.406 4.368 3.960 0.003 0.000 0.260 335 G C 1.035 175.988 174.900 0.089 0.000 1.216 335 G CA 0.159 45.295 45.100 0.061 0.000 0.913 335 G HN 0.292 nan 8.290 nan 0.000 0.535 336 A N -0.582 122.288 122.820 0.084 0.000 1.978 336 A HA -0.052 4.270 4.320 0.003 0.000 0.220 336 A C 1.600 179.251 177.584 0.113 0.000 1.170 336 A CA 1.995 54.088 52.037 0.093 0.000 0.636 336 A CB -0.110 18.935 19.000 0.075 0.000 0.810 336 A HN 0.487 nan 8.150 nan 0.000 0.448 337 D N -0.876 119.593 120.400 0.116 0.000 2.402 337 D HA 0.248 4.890 4.640 0.003 0.000 0.216 337 D C 0.789 177.208 176.300 0.197 0.000 1.128 337 D CA 0.584 54.668 54.000 0.140 0.000 0.833 337 D CB 0.247 41.116 40.800 0.115 0.000 0.971 337 D HN 0.379 nan 8.370 nan 0.000 0.503 338 G N 0.528 109.446 108.800 0.197 0.000 2.531 338 G HA2 0.584 4.546 3.960 0.003 0.000 0.313 338 G HA3 0.584 4.546 3.960 0.003 0.000 0.313 338 G C -0.694 174.408 174.900 0.337 0.000 1.238 338 G CA -0.586 44.652 45.100 0.230 0.000 0.994 338 G HN 0.105 nan 8.290 nan 0.000 0.493 339 F N -1.096 118.927 119.950 0.123 0.000 2.719 339 F HA 0.735 5.264 4.527 0.003 0.000 0.309 339 F C -0.599 175.266 175.800 0.109 0.000 1.138 339 F CA -0.932 57.070 58.000 0.005 0.000 0.943 339 F CB 1.427 40.328 39.000 -0.166 0.000 1.304 339 F HN 0.850 nan 8.300 nan 0.000 0.445 340 S N 1.667 117.377 115.700 0.016 0.000 2.588 340 S HA 0.895 5.367 4.470 0.003 0.000 0.275 340 S C -1.353 173.354 174.600 0.178 0.000 1.130 340 S CA -0.709 57.446 58.200 -0.074 0.000 0.855 340 S CB 1.998 65.162 63.200 -0.058 0.000 1.116 340 S HN 1.415 nan 8.310 nan 0.000 0.472 341 F N -1.155 118.880 119.950 0.142 0.000 2.593 341 F HA 0.803 5.332 4.527 0.003 0.000 0.320 341 F C 0.820 176.686 175.800 0.110 0.000 1.060 341 F CA -0.945 57.127 58.000 0.120 0.000 0.940 341 F CB 1.141 40.235 39.000 0.156 0.000 1.268 341 F HN 0.495 nan 8.300 nan 0.000 0.475 342 T N -0.302 114.450 114.554 0.331 0.000 2.901 342 T HA 0.205 4.557 4.350 0.003 0.000 0.252 342 T C 0.504 175.424 174.700 0.367 0.000 1.035 342 T CA 0.657 62.904 62.100 0.246 0.000 1.142 342 T CB -0.120 68.826 68.868 0.131 0.000 0.869 342 T HN 0.449 nan 8.240 nan 0.000 0.442 343 R N 1.091 121.787 120.500 0.327 0.000 2.437 343 R HA 0.664 5.006 4.340 0.003 0.000 0.310 343 R C -0.719 175.552 176.300 -0.049 0.000 0.955 343 R CA -0.545 55.662 56.100 0.178 0.000 0.851 343 R CB 1.486 31.824 30.300 0.064 0.000 1.161 343 R HN 0.262 nan 8.270 nan 0.000 0.446 344 A N 1.686 124.281 122.820 -0.376 0.000 2.548 344 A HA 0.370 4.691 4.320 0.003 0.000 0.247 344 A C 1.352 178.672 177.584 -0.441 0.000 1.067 344 A CA 1.083 52.525 52.037 -0.992 0.000 0.757 344 A CB -0.390 18.176 19.000 -0.722 0.000 0.996 344 A HN 1.010 nan 8.150 nan 0.000 0.504 345 G N 1.655 110.223 108.800 -0.386 0.000 2.179 345 G HA2 -0.222 3.740 3.960 0.003 0.000 0.260 345 G HA3 -0.222 3.740 3.960 0.003 0.000 0.260 345 G C 0.037 174.876 174.900 -0.102 0.000 0.977 345 G CA 0.550 45.542 45.100 -0.180 0.000 0.641 345 G HN 1.088 nan 8.290 nan 0.000 0.533 346 D N 0.369 120.721 120.400 -0.081 0.000 2.329 346 D HA 0.504 5.146 4.640 0.003 0.000 0.232 346 D C 1.368 177.670 176.300 0.005 0.000 1.088 346 D CA -0.666 53.316 54.000 -0.030 0.000 0.835 346 D CB 0.793 41.583 40.800 -0.017 0.000 1.078 346 D HN 0.075 nan 8.370 nan 0.000 0.495 347 E N 1.870 122.072 120.200 0.003 0.000 2.204 347 E HA -0.104 4.248 4.350 0.003 0.000 0.194 347 E C -0.024 176.576 176.600 0.001 0.000 0.989 347 E CA 0.542 56.960 56.400 0.031 0.000 0.824 347 E CB 0.032 29.738 29.700 0.010 0.000 0.756 347 E HN 0.538 nan 8.360 nan 0.000 0.477 348 D N -0.271 120.119 120.400 -0.017 0.000 2.383 348 D HA 0.199 4.841 4.640 0.003 0.000 0.252 348 D C 0.882 177.147 176.300 -0.059 0.000 1.166 348 D CA 1.014 54.991 54.000 -0.037 0.000 0.879 348 D CB 0.418 41.205 40.800 -0.022 0.000 1.164 348 D HN 0.214 nan 8.370 nan 0.000 0.462 349 G N 2.433 111.151 108.800 -0.137 0.000 2.143 349 G HA2 -0.223 3.739 3.960 0.003 0.000 0.249 349 G HA3 -0.223 3.739 3.960 0.003 0.000 0.249 349 G C 0.358 175.007 174.900 -0.417 0.000 0.981 349 G CA 0.315 45.284 45.100 -0.218 0.000 0.665 349 G HN 0.578 nan 8.290 nan 0.000 0.528 350 S N -0.741 114.726 115.700 -0.388 0.000 2.651 350 S HA 0.800 5.271 4.470 0.003 0.000 0.291 350 S C -0.744 173.473 174.600 -0.639 0.000 1.141 350 S CA -0.381 57.609 58.200 -0.350 0.000 1.027 350 S CB 0.977 64.172 63.200 -0.008 0.000 1.043 350 S HN 0.339 nan 8.310 nan 0.000 0.530 351 Y N 1.120 121.405 120.300 -0.026 0.000 2.391 351 Y HA 0.429 4.981 4.550 0.003 0.000 0.341 351 Y C 0.199 176.022 175.900 -0.129 0.000 0.965 351 Y CA -0.786 57.314 58.100 -0.000 0.000 1.067 351 Y CB 1.217 39.696 38.460 0.031 0.000 1.199 351 Y HN 0.585 nan 8.280 nan 0.000 0.450 352 H N 1.486 120.716 119.070 0.267 0.000 2.589 352 H HA 0.381 4.939 4.556 0.003 0.000 0.335 352 H C 0.765 176.201 175.328 0.180 0.000 1.019 352 H CA -0.345 55.835 56.048 0.221 0.000 1.213 352 H CB 1.968 31.803 29.762 0.122 0.000 1.472 352 H HN 0.970 nan 8.280 nan 0.000 0.508 353 G N 3.290 112.249 108.800 0.265 0.000 2.168 353 G HA2 -0.268 3.694 3.960 0.003 0.000 0.257 353 G HA3 -0.268 3.694 3.960 0.003 0.000 0.257 353 G C 0.120 175.114 174.900 0.156 0.000 0.997 353 G CA 1.029 46.241 45.100 0.187 0.000 0.708 353 G HN 0.797 nan 8.290 nan 0.000 0.520 354 Q N -2.255 117.645 119.800 0.167 0.000 2.738 354 Q HA 0.796 5.138 4.340 0.003 0.000 0.301 354 Q C -0.195 175.869 176.000 0.106 0.000 0.901 354 Q CA -0.492 55.392 55.803 0.134 0.000 0.756 354 Q CB 0.528 29.347 28.738 0.136 0.000 1.463 354 Q HN 1.323 nan 8.270 nan 0.000 0.432 355 A N 0.953 123.808 122.820 0.058 0.000 2.240 355 A HA 0.713 5.035 4.320 0.003 0.000 0.292 355 A C 0.189 177.600 177.584 -0.288 0.000 1.121 355 A CA 0.026 52.040 52.037 -0.038 0.000 0.851 355 A CB 0.449 19.469 19.000 0.033 0.000 1.167 355 A HN 0.861 nan 8.150 nan 0.000 0.503 356 S N -0.493 114.890 115.700 -0.528 0.000 2.634 356 S HA 0.387 4.858 4.470 0.003 0.000 0.261 356 S C -0.051 174.300 174.600 -0.416 0.000 1.271 356 S CA 0.046 57.608 58.200 -1.063 0.000 0.985 356 S CB 0.322 63.049 63.200 -0.788 0.000 0.968 356 S HN 0.721 nan 8.310 nan 0.000 0.568 357 K N -0.479 119.717 120.400 -0.340 0.000 3.209 357 K HA -0.195 4.127 4.320 0.003 0.000 0.289 357 K C 0.918 177.275 176.600 -0.406 0.000 1.191 357 K CA 1.032 57.211 56.287 -0.180 0.000 0.851 357 K CB -2.465 30.019 32.500 -0.026 0.000 1.242 357 K HN 1.896 nan 8.250 nan 0.000 0.480 358 G N -0.665 107.950 108.800 -0.308 0.000 2.141 358 G HA2 -0.283 3.678 3.960 0.003 0.000 0.231 358 G HA3 -0.283 3.678 3.960 0.003 0.000 0.231 358 G C -0.119 174.537 174.900 -0.407 0.000 0.984 358 G CA 0.159 45.056 45.100 -0.339 0.000 0.660 358 G HN 0.181 nan 8.290 nan 0.000 0.525 359 F N 0.610 120.547 119.950 -0.022 0.000 2.458 359 F HA 0.749 5.278 4.527 0.003 0.000 0.330 359 F C 0.713 176.514 175.800 0.001 0.000 1.082 359 F CA -0.827 57.167 58.000 -0.010 0.000 0.995 359 F CB 1.605 40.592 39.000 -0.022 0.000 1.170 359 F HN -0.084 nan 8.300 nan 0.000 0.478 360 K N 1.343 121.889 120.400 0.244 0.000 2.238 360 K HA 0.587 4.909 4.320 0.003 0.000 0.239 360 K C -0.864 175.812 176.600 0.126 0.000 0.987 360 K CA -0.964 55.414 56.287 0.151 0.000 0.857 360 K CB 1.577 34.149 32.500 0.119 0.000 1.154 360 K HN 0.475 nan 8.250 nan 0.000 0.439 361 L N 1.868 123.147 121.223 0.094 0.000 2.499 361 L HA 0.067 4.409 4.340 0.003 0.000 0.273 361 L C 0.980 177.885 176.870 0.060 0.000 1.195 361 L CA -0.108 54.775 54.840 0.072 0.000 0.882 361 L CB 0.227 42.328 42.059 0.070 0.000 1.133 361 L HN 0.760 nan 8.230 nan 0.000 0.483 362 G N 0.000 108.824 108.800 0.040 0.000 5.446 362 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 362 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 362 G CA 0.000 45.118 45.100 0.031 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925