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_D DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.589 176.600 -0.019 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 4 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 5 I N 4.558 125.124 120.570 -0.008 0.000 2.297 5 I HA 0.334 4.502 4.170 -0.004 0.000 0.291 5 I C -2.079 174.037 176.117 -0.002 0.000 1.033 5 I CA -2.136 59.155 61.300 -0.015 0.000 1.253 5 I CB 0.517 38.513 38.000 -0.006 0.000 1.396 5 I HN -0.047 nan 8.210 nan 0.000 0.476 6 P HA 0.078 nan 4.420 nan 0.000 0.274 6 P C -0.750 176.517 177.300 -0.055 0.000 1.231 6 P CA -0.673 62.404 63.100 -0.038 0.000 0.790 6 P CB 0.887 32.554 31.700 -0.055 0.000 0.951 7 K N 2.943 123.319 120.400 -0.040 0.000 2.378 7 K HA 0.228 4.546 4.320 -0.004 0.000 0.288 7 K C -2.062 174.468 176.600 -0.116 0.000 1.057 7 K CA -1.461 54.797 56.287 -0.049 0.000 0.971 7 K CB -0.410 32.087 32.500 -0.005 0.000 0.975 7 K HN 0.294 nan 8.250 nan 0.000 0.475 8 P HA -0.051 nan 4.420 nan 0.000 0.270 8 P C 0.572 177.789 177.300 -0.139 0.000 1.223 8 P CA -0.521 62.406 63.100 -0.288 0.000 0.785 8 P CB 0.790 32.092 31.700 -0.663 0.000 0.923 9 V N 0.534 120.386 119.914 -0.103 0.000 2.379 9 V HA -0.125 3.992 4.120 -0.004 0.000 0.245 9 V C 1.257 177.338 176.094 -0.021 0.000 1.044 9 V CA 1.638 63.909 62.300 -0.048 0.000 1.036 9 V CB -1.345 30.453 31.823 -0.041 0.000 0.664 9 V HN 0.682 nan 8.190 nan 0.000 0.453 10 A N 2.478 125.279 122.820 -0.031 0.000 2.565 10 A HA 0.269 4.586 4.320 -0.004 0.000 0.237 10 A C -1.853 175.808 177.584 0.128 0.000 1.053 10 A CA -0.609 51.448 52.037 0.033 0.000 0.755 10 A CB -0.633 18.385 19.000 0.030 0.000 0.980 10 A HN 0.351 nan 8.150 nan 0.000 0.506 11 P HA 0.292 nan 4.420 nan 0.000 0.271 11 P C -0.101 177.230 177.300 0.053 0.000 1.216 11 P CA 0.129 63.269 63.100 0.067 0.000 0.776 11 P CB 0.731 32.434 31.700 0.005 0.000 0.881 12 A N 5.443 128.205 122.820 -0.097 0.000 2.445 12 A HA 0.408 4.725 4.320 -0.004 0.000 0.242 12 A C -1.897 175.468 177.584 -0.366 0.000 1.075 12 A CA -1.196 50.527 52.037 -0.524 0.000 0.777 12 A CB -1.175 17.501 19.000 -0.540 0.000 1.013 12 A HN 0.447 nan 8.150 nan 0.000 0.493 13 P HA 0.069 nan 4.420 nan 0.000 0.271 13 P C -0.854 176.295 177.300 -0.251 0.000 1.218 13 P CA -0.131 62.795 63.100 -0.289 0.000 0.780 13 P CB 0.546 32.035 31.700 -0.351 0.000 0.901 14 D N 2.628 122.929 120.400 -0.165 0.000 2.374 14 D HA 0.194 4.832 4.640 -0.004 0.000 0.240 14 D C -0.235 175.990 176.300 -0.126 0.000 1.229 14 D CA -0.222 53.688 54.000 -0.150 0.000 0.895 14 D CB -0.516 40.221 40.800 -0.105 0.000 1.046 14 D HN 0.183 nan 8.370 nan 0.000 0.498 15 I N 4.736 125.192 120.570 -0.191 0.000 2.365 15 I HA 0.075 4.242 4.170 -0.004 0.000 0.291 15 I C 1.557 177.579 176.117 -0.157 0.000 1.004 15 I CA -0.588 60.618 61.300 -0.156 0.000 1.311 15 I CB 1.672 39.495 38.000 -0.294 0.000 1.401 15 I HN 0.330 nan 8.210 nan 0.000 0.491 16 L N 5.857 127.038 121.223 -0.070 0.000 2.084 16 L HA 0.171 4.508 4.340 -0.004 0.000 0.202 16 L C 0.610 177.456 176.870 -0.040 0.000 1.074 16 L CA 0.728 55.542 54.840 -0.044 0.000 0.757 16 L CB -0.099 41.955 42.059 -0.009 0.000 0.918 16 L HN 0.698 nan 8.230 nan 0.000 0.444 17 R N -1.667 118.831 120.500 -0.003 0.000 2.828 17 R HA 0.257 4.595 4.340 -0.004 0.000 0.280 17 R C -0.846 175.507 176.300 0.089 0.000 1.020 17 R CA -0.851 55.265 56.100 0.027 0.000 0.855 17 R CB 0.104 30.390 30.300 -0.025 0.000 1.278 17 R HN 0.051 nan 8.270 nan 0.000 0.495 18 C N -0.035 119.257 119.300 -0.013 0.000 2.679 18 C HA 0.749 5.206 4.460 -0.004 0.000 0.417 18 C C 1.273 176.083 174.990 -0.301 0.000 1.302 18 C CA 0.363 59.151 59.018 -0.384 0.000 1.973 18 C CB 0.298 27.429 27.740 -1.016 0.000 2.715 18 C HN 0.958 nan 8.230 nan 0.000 0.628 19 A N 2.113 124.796 122.820 -0.228 0.000 1.917 19 A HA 0.587 4.904 4.320 -0.004 0.000 0.200 19 A C 0.197 177.868 177.584 0.145 0.000 1.671 19 A CA 0.599 52.633 52.037 -0.004 0.000 1.034 19 A CB 0.089 19.209 19.000 0.200 0.000 1.057 19 A HN 1.682 nan 8.150 nan 0.000 0.507 20 Y N -2.921 117.424 120.300 0.076 0.000 2.641 20 Y HA 0.733 5.281 4.550 -0.004 0.000 0.333 20 Y C -0.858 175.110 175.900 0.113 0.000 1.174 20 Y CA -1.114 57.055 58.100 0.116 0.000 1.057 20 Y CB 0.606 39.175 38.460 0.182 0.000 1.322 20 Y HN 0.425 nan 8.280 nan 0.000 0.457 21 A N 1.873 124.819 122.820 0.210 0.000 2.350 21 A HA 0.612 4.930 4.320 -0.004 0.000 0.324 21 A C -1.258 176.380 177.584 0.090 0.000 1.118 21 A CA -0.772 51.221 52.037 -0.072 0.000 0.783 21 A CB 1.531 20.460 19.000 -0.118 0.000 1.236 21 A HN 0.799 nan 8.150 nan 0.000 0.457 22 E N 2.531 122.711 120.200 -0.033 0.000 2.081 22 E HA 0.529 4.876 4.350 -0.004 0.000 0.276 22 E C -1.477 175.031 176.600 -0.152 0.000 0.950 22 E CA -0.310 56.062 56.400 -0.047 0.000 0.776 22 E CB 0.593 30.296 29.700 0.006 0.000 1.094 22 E HN 0.622 nan 8.360 nan 0.000 0.402 23 L N 4.774 125.883 121.223 -0.189 0.000 2.296 23 L HA 0.389 4.726 4.340 -0.004 0.000 0.286 23 L C -0.381 176.410 176.870 -0.133 0.000 1.023 23 L CA -1.148 53.543 54.840 -0.249 0.000 0.812 23 L CB 1.736 43.570 42.059 -0.375 0.000 1.223 23 L HN 0.369 nan 8.230 nan 0.000 0.421 24 V N 4.299 124.177 119.914 -0.061 0.000 2.555 24 V HA 0.256 4.373 4.120 -0.004 0.000 0.286 24 V C 0.227 176.395 176.094 0.123 0.000 1.044 24 V CA -0.380 61.929 62.300 0.014 0.000 1.026 24 V CB 1.433 33.263 31.823 0.013 0.000 0.981 24 V HN 0.552 nan 8.190 nan 0.000 0.480 25 V N 1.844 121.802 119.914 0.073 0.000 2.914 25 V HA 0.633 4.751 4.120 -0.004 0.000 0.314 25 V C 0.665 176.779 176.094 0.034 0.000 1.084 25 V CA 0.135 62.488 62.300 0.089 0.000 0.963 25 V CB 1.638 33.520 31.823 0.099 0.000 1.025 25 V HN 0.827 nan 8.190 nan 0.000 0.432 26 T N -2.183 112.379 114.554 0.013 0.000 3.009 26 T HA 0.125 4.472 4.350 -0.004 0.000 0.258 26 T C 0.437 175.137 174.700 0.000 0.000 1.063 26 T CA 1.201 63.299 62.100 -0.003 0.000 1.139 26 T CB -0.047 68.808 68.868 -0.022 0.000 0.890 26 T HN 0.819 nan 8.240 nan 0.000 0.471 27 D N 0.377 120.781 120.400 0.006 0.000 2.421 27 D HA 0.253 4.891 4.640 -0.004 0.000 0.254 27 D C 0.560 176.875 176.300 0.025 0.000 1.238 27 D CA -0.598 53.407 54.000 0.009 0.000 0.919 27 D CB 1.679 42.480 40.800 0.002 0.000 1.152 27 D HN 0.043 nan 8.370 nan 0.000 0.552 28 L N 4.372 125.608 121.223 0.023 0.000 2.131 28 L HA 0.010 4.347 4.340 -0.004 0.000 0.210 28 L C 2.133 179.028 176.870 0.041 0.000 1.092 28 L CA 2.120 56.978 54.840 0.030 0.000 0.759 28 L CB -0.319 41.748 42.059 0.015 0.000 0.903 28 L HN 0.517 nan 8.230 nan 0.000 0.435 29 A N -0.714 122.124 122.820 0.031 0.000 1.877 29 A HA -0.218 4.100 4.320 -0.004 0.000 0.216 29 A C 2.327 179.939 177.584 0.047 0.000 1.186 29 A CA 1.846 53.902 52.037 0.032 0.000 0.620 29 A CB -0.439 18.572 19.000 0.019 0.000 0.822 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 K N -0.028 120.399 120.400 0.044 0.000 2.097 30 K HA -0.059 4.259 4.320 -0.004 0.000 0.205 30 K C 2.324 178.982 176.600 0.098 0.000 1.050 30 K CA 1.427 57.745 56.287 0.051 0.000 0.938 30 K CB -0.184 32.329 32.500 0.021 0.000 0.718 30 K HN 0.434 nan 8.250 nan 0.000 0.442 31 S N 0.984 116.758 115.700 0.123 0.000 2.368 31 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 31 S C 1.909 176.703 174.600 0.324 0.000 1.029 31 S CA 0.983 59.333 58.200 0.250 0.000 0.988 31 S CB -0.156 63.186 63.200 0.237 0.000 0.838 31 S HN 0.303 nan 8.310 nan 0.000 0.462 32 R N 1.594 122.204 120.500 0.184 0.000 2.081 32 R HA -0.147 4.190 4.340 -0.004 0.000 0.235 32 R C 2.189 178.561 176.300 0.119 0.000 1.131 32 R CA 1.716 57.901 56.100 0.142 0.000 0.960 32 R CB -0.415 29.925 30.300 0.068 0.000 0.856 32 R HN 0.363 nan 8.270 nan 0.000 0.436 33 N N -0.086 118.673 118.700 0.098 0.000 2.036 33 N HA -0.245 4.492 4.740 -0.004 0.000 0.195 33 N C 1.552 177.095 175.510 0.055 0.000 1.037 33 N CA 1.880 54.966 53.050 0.061 0.000 0.855 33 N CB -0.394 38.128 38.487 0.059 0.000 1.033 33 N HN 0.229 nan 8.380 nan 0.000 0.423 34 F N -0.276 119.634 119.950 -0.067 0.000 2.075 34 F HA -0.141 4.384 4.527 -0.005 0.000 0.297 34 F C 1.625 177.278 175.800 -0.244 0.000 1.113 34 F CA 1.587 59.468 58.000 -0.198 0.000 1.218 34 F CB -0.584 38.225 39.000 -0.319 0.000 0.984 34 F HN 0.134 nan 8.300 nan 0.000 0.472 35 Y N -1.194 119.116 120.300 0.016 0.000 2.420 35 Y HA -0.033 4.514 4.550 -0.004 0.000 0.292 35 Y C 2.174 177.956 175.900 -0.196 0.000 1.119 35 Y CA 1.135 59.163 58.100 -0.120 0.000 1.229 35 Y CB -0.468 37.999 38.460 0.012 0.000 1.026 35 Y HN -0.091 nan 8.280 nan 0.000 0.554 36 V N -0.781 119.133 119.914 0.001 0.000 2.490 36 V HA -0.113 4.004 4.120 -0.004 0.000 0.238 36 V C 1.528 177.549 176.094 -0.121 0.000 1.056 36 V CA 1.489 63.746 62.300 -0.071 0.000 1.075 36 V CB -0.323 31.483 31.823 -0.029 0.000 0.746 36 V HN 0.186 nan 8.190 nan 0.000 0.479 37 D N 0.321 120.665 120.400 -0.094 0.000 2.149 37 D HA -0.073 4.564 4.640 -0.004 0.000 0.201 37 D C 2.080 178.290 176.300 -0.150 0.000 0.972 37 D CA 1.113 55.053 54.000 -0.100 0.000 0.835 37 D CB 0.015 40.781 40.800 -0.057 0.000 0.966 37 D HN 0.298 nan 8.370 nan 0.000 0.476 38 V N 0.780 120.561 119.914 -0.222 0.000 2.331 38 V HA -0.063 4.054 4.120 -0.004 0.000 0.242 38 V C 2.418 178.304 176.094 -0.348 0.000 1.034 38 V CA 0.906 63.027 62.300 -0.298 0.000 1.027 38 V CB -0.222 31.357 31.823 -0.408 0.000 0.667 38 V HN 0.125 nan 8.190 nan 0.000 0.457 39 L N 0.238 121.196 121.223 -0.442 0.000 2.446 39 L HA 0.316 4.654 4.340 -0.004 0.000 0.219 39 L C 1.742 178.421 176.870 -0.319 0.000 1.116 39 L CA 0.885 55.483 54.840 -0.405 0.000 0.844 39 L CB -0.423 41.340 42.059 -0.493 0.000 0.970 39 L HN 0.603 nan 8.230 nan 0.000 0.457 40 G N 1.078 109.706 108.800 -0.288 0.000 2.160 40 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.251 40 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.251 40 G C 0.267 174.900 174.900 -0.445 0.000 1.008 40 G CA -0.075 44.836 45.100 -0.315 0.000 0.724 40 G HN 0.218 nan 8.290 nan 0.000 0.514 41 L N 0.678 121.694 121.223 -0.345 0.000 2.482 41 L HA 0.302 4.639 4.340 -0.004 0.000 0.273 41 L C 0.972 177.627 176.870 -0.359 0.000 1.228 41 L CA -0.474 54.175 54.840 -0.319 0.000 0.827 41 L CB 0.363 42.306 42.059 -0.193 0.000 1.099 41 L HN 0.206 nan 8.230 nan 0.000 0.494 42 H N 1.248 120.317 119.070 -0.003 0.000 2.488 42 H HA 0.231 4.785 4.556 -0.004 0.000 0.322 42 H C -0.613 174.720 175.328 0.009 0.000 1.078 42 H CA -0.683 55.374 56.048 0.015 0.000 1.260 42 H CB 1.568 31.353 29.762 0.038 0.000 1.425 42 H HN 0.202 nan 8.280 nan 0.000 0.471 43 V N 3.407 123.379 119.914 0.097 0.000 2.470 43 V HA -0.051 4.067 4.120 -0.004 0.000 0.276 43 V C 1.072 177.202 176.094 0.061 0.000 1.040 43 V CA 0.280 62.620 62.300 0.066 0.000 1.008 43 V CB 1.081 32.925 31.823 0.035 0.000 0.990 43 V HN 0.831 nan 8.190 nan 0.000 0.477 44 S N 3.272 118.999 115.700 0.043 0.000 2.470 44 S HA 0.191 4.659 4.470 -0.004 0.000 0.222 44 S C -0.154 174.505 174.600 0.099 0.000 1.024 44 S CA 0.398 58.566 58.200 -0.054 0.000 0.931 44 S CB 0.097 63.086 63.200 -0.352 0.000 0.791 44 S HN 0.755 nan 8.310 nan 0.000 0.513 45 Y N 1.041 121.361 120.300 0.034 0.000 2.583 45 Y HA 0.379 4.926 4.550 -0.004 0.000 0.330 45 Y C -1.965 174.029 175.900 0.157 0.000 1.185 45 Y CA -1.036 57.099 58.100 0.058 0.000 1.107 45 Y CB 0.743 39.172 38.460 -0.051 0.000 1.344 45 Y HN 0.174 nan 8.280 nan 0.000 0.463 46 E N 3.210 123.074 120.200 -0.560 0.000 2.392 46 E HA 0.609 4.956 4.350 -0.004 0.000 0.279 46 E C -1.968 174.370 176.600 -0.436 0.000 0.964 46 E CA -0.888 55.353 56.400 -0.265 0.000 0.777 46 E CB 3.085 32.724 29.700 -0.101 0.000 1.249 46 E HN 0.494 nan 8.360 nan 0.000 0.449 47 D N 0.417 120.748 120.400 -0.115 0.000 3.076 47 D HA 0.078 4.715 4.640 -0.004 0.000 0.301 47 D C 0.729 177.026 176.300 -0.005 0.000 1.260 47 D CA -0.497 53.467 54.000 -0.059 0.000 1.027 47 D CB -0.072 40.758 40.800 0.051 0.000 1.370 47 D HN 0.445 nan 8.370 nan 0.000 0.602 48 E N -0.213 119.995 120.200 0.014 0.000 2.427 48 E HA -0.062 4.286 4.350 -0.004 0.000 0.196 48 E C 0.269 176.883 176.600 0.022 0.000 1.028 48 E CA 0.745 57.153 56.400 0.013 0.000 0.864 48 E CB -0.350 29.358 29.700 0.013 0.000 0.813 48 E HN 0.368 nan 8.360 nan 0.000 0.514 49 N N 0.229 118.953 118.700 0.041 0.000 2.510 49 N HA 0.069 4.806 4.740 -0.004 0.000 0.186 49 N C 0.197 175.719 175.510 0.021 0.000 1.051 49 N CA 0.331 53.403 53.050 0.036 0.000 0.877 49 N CB 0.672 39.190 38.487 0.052 0.000 1.183 49 N HN 0.191 nan 8.380 nan 0.000 0.443 50 Q N 0.071 119.899 119.800 0.046 0.000 2.416 50 Q HA 0.572 4.909 4.340 -0.004 0.000 0.281 50 Q C -1.205 174.802 176.000 0.013 0.000 1.067 50 Q CA -0.466 55.327 55.803 -0.016 0.000 0.809 50 Q CB 3.092 31.817 28.738 -0.022 0.000 1.418 50 Q HN 0.011 nan 8.270 nan 0.000 0.411 51 I N 1.683 122.189 120.570 -0.106 0.000 2.447 51 I HA 0.352 4.519 4.170 -0.004 0.000 0.287 51 I C -1.351 174.672 176.117 -0.156 0.000 1.023 51 I CA -0.685 60.594 61.300 -0.035 0.000 1.083 51 I CB 1.173 39.152 38.000 -0.035 0.000 1.245 51 I HN 0.515 nan 8.210 nan 0.000 0.434 52 Y N 6.586 126.876 120.300 -0.016 0.000 2.335 52 Y HA 0.636 5.184 4.550 -0.004 0.000 0.339 52 Y C -0.234 175.646 175.900 -0.033 0.000 0.987 52 Y CA -0.557 57.507 58.100 -0.061 0.000 1.140 52 Y CB 1.283 39.758 38.460 0.025 0.000 1.173 52 Y HN 0.301 nan 8.280 nan 0.000 0.486 53 L N 4.917 126.186 121.223 0.078 0.000 2.370 53 L HA 0.738 5.075 4.340 -0.004 0.000 0.266 53 L C -0.577 176.365 176.870 0.120 0.000 1.002 53 L CA -1.108 53.771 54.840 0.066 0.000 0.818 53 L CB 2.522 44.574 42.059 -0.011 0.000 1.325 53 L HN 0.639 nan 8.230 nan 0.000 0.418 54 R N -0.026 120.545 120.500 0.119 0.000 2.836 54 R HA 0.727 5.064 4.340 -0.004 0.000 0.269 54 R C -0.889 175.529 176.300 0.197 0.000 1.010 54 R CA -0.729 55.460 56.100 0.149 0.000 0.930 54 R CB 1.782 32.130 30.300 0.080 0.000 1.218 54 R HN 0.621 nan 8.270 nan 0.000 0.473 55 S N 0.415 116.246 115.700 0.218 0.000 2.645 55 S HA 0.157 4.625 4.470 -0.004 0.000 0.266 55 S C 0.649 175.419 174.600 0.283 0.000 1.258 55 S CA -0.762 57.594 58.200 0.261 0.000 0.990 55 S CB 0.459 63.831 63.200 0.286 0.000 0.967 55 S HN 0.595 nan 8.310 nan 0.000 0.556 56 F N 1.232 121.269 119.950 0.145 0.000 2.161 56 F HA -0.013 4.511 4.527 -0.004 0.000 0.300 56 F C 2.035 177.869 175.800 0.057 0.000 1.089 56 F CA 1.701 59.740 58.000 0.065 0.000 1.282 56 F CB -0.251 38.829 39.000 0.133 0.000 1.010 56 F HN 0.752 nan 8.300 nan 0.000 0.485 57 E N -0.502 119.783 120.200 0.141 0.000 2.476 57 E HA 0.000 4.348 4.350 -0.004 0.000 0.196 57 E C 0.084 176.709 176.600 0.040 0.000 1.029 57 E CA -0.169 56.269 56.400 0.064 0.000 0.896 57 E CB 0.148 29.949 29.700 0.170 0.000 1.012 57 E HN 0.183 nan 8.360 nan 0.000 0.475 58 E N 0.482 120.701 120.200 0.032 0.000 2.354 58 E HA 0.032 4.379 4.350 -0.004 0.000 0.269 58 E C 0.044 176.642 176.600 -0.002 0.000 1.036 58 E CA -0.192 56.204 56.400 -0.008 0.000 0.876 58 E CB 0.429 30.116 29.700 -0.023 0.000 1.009 58 E HN 0.142 nan 8.360 nan 0.000 0.416 59 F N 4.340 124.216 119.950 -0.123 0.000 2.712 59 F HA 0.325 4.849 4.527 -0.004 0.000 0.297 59 F C 0.631 176.319 175.800 -0.186 0.000 1.114 59 F CA -0.654 57.246 58.000 -0.167 0.000 1.305 59 F CB -0.487 38.370 39.000 -0.239 0.000 1.086 59 F HN 0.378 nan 8.300 nan 0.000 0.599 60 I N -0.441 119.574 120.570 -0.924 0.000 3.138 60 I HA 0.077 4.244 4.170 -0.004 0.000 0.288 60 I C 2.071 178.044 176.117 -0.239 0.000 1.148 60 I CA -0.319 60.649 61.300 -0.553 0.000 1.315 60 I CB 0.281 37.963 38.000 -0.530 0.000 1.426 60 I HN 0.151 nan 8.210 nan 0.000 0.615 61 H N 2.565 121.478 119.070 -0.262 0.000 2.387 61 H HA -0.127 4.427 4.556 -0.004 0.000 0.299 61 H C -0.126 175.170 175.328 -0.054 0.000 1.099 61 H CA 2.036 57.994 56.048 -0.150 0.000 1.315 61 H CB 0.158 29.837 29.762 -0.138 0.000 1.380 61 H HN 0.823 nan 8.280 nan 0.000 0.513 62 H N -3.111 115.930 119.070 -0.049 0.000 3.037 62 H HA 0.159 4.713 4.556 -0.004 0.000 0.336 62 H C -0.704 174.643 175.328 0.032 0.000 1.323 62 H CA -0.608 55.423 56.048 -0.029 0.000 1.159 62 H CB 0.480 30.269 29.762 0.045 0.000 1.882 62 H HN 0.031 nan 8.280 nan 0.000 0.535 63 N N -0.305 118.547 118.700 0.253 0.000 2.227 63 N HA 0.199 4.936 4.740 -0.004 0.000 0.196 63 N C -0.702 175.036 175.510 0.380 0.000 1.142 63 N CA 0.009 53.237 53.050 0.297 0.000 0.887 63 N CB 1.095 39.769 38.487 0.311 0.000 1.022 63 N HN 0.253 nan 8.380 nan 0.000 0.500 64 L N 0.877 122.285 121.223 0.309 0.000 2.543 64 L HA 0.472 4.810 4.340 -0.004 0.000 0.265 64 L C -1.796 175.023 176.870 -0.084 0.000 0.945 64 L CA -0.779 54.155 54.840 0.156 0.000 0.869 64 L CB 1.892 44.024 42.059 0.123 0.000 1.294 64 L HN -0.298 nan 8.230 nan 0.000 0.405 65 V N 5.747 125.543 119.914 -0.196 0.000 2.448 65 V HA 0.532 4.649 4.120 -0.004 0.000 0.295 65 V C -0.301 175.583 176.094 -0.350 0.000 1.025 65 V CA -0.558 61.452 62.300 -0.485 0.000 0.859 65 V CB 1.680 33.101 31.823 -0.671 0.000 0.988 65 V HN 0.583 nan 8.190 nan 0.000 0.431 66 L N 4.242 125.249 121.223 -0.362 0.000 2.287 66 L HA 0.609 4.946 4.340 -0.004 0.000 0.287 66 L C -0.066 176.684 176.870 -0.200 0.000 1.022 66 L CA -0.102 54.595 54.840 -0.239 0.000 0.814 66 L CB 1.776 43.719 42.059 -0.193 0.000 1.217 66 L HN 0.594 nan 8.230 nan 0.000 0.420 67 T N 2.700 117.172 114.554 -0.137 0.000 2.809 67 T HA 0.207 4.554 4.350 -0.004 0.000 0.284 67 T C -0.178 174.497 174.700 -0.041 0.000 0.992 67 T CA -0.635 61.409 62.100 -0.095 0.000 0.957 67 T CB 1.622 70.434 68.868 -0.092 0.000 0.942 67 T HN 0.393 nan 8.240 nan 0.000 0.439 68 K N 2.314 122.701 120.400 -0.023 0.000 2.451 68 K HA 0.469 4.786 4.320 -0.004 0.000 0.280 68 K C 0.273 176.871 176.600 -0.003 0.000 1.020 68 K CA -0.003 56.281 56.287 -0.005 0.000 1.008 68 K CB 0.125 32.625 32.500 0.001 0.000 0.917 68 K HN 0.833 nan 8.250 nan 0.000 0.478 69 G N 3.344 112.144 108.800 0.001 0.000 2.660 69 G HA2 0.304 4.261 3.960 -0.004 0.000 0.290 69 G HA3 0.304 4.261 3.960 -0.004 0.000 0.290 69 G C -2.421 172.478 174.900 -0.002 0.000 1.432 69 G CA -0.950 44.150 45.100 -0.001 0.000 0.807 69 G HN 0.450 nan 8.290 nan 0.000 0.485 70 P HA 0.092 nan 4.420 nan 0.000 0.222 70 P C 0.238 177.530 177.300 -0.013 0.000 1.153 70 P CA 0.581 63.675 63.100 -0.009 0.000 0.798 70 P CB 0.562 32.256 31.700 -0.010 0.000 0.796 71 V N 0.497 120.405 119.914 -0.011 0.000 2.525 71 V HA 0.542 4.659 4.120 -0.004 0.000 0.299 71 V C 0.101 176.195 176.094 -0.000 0.000 1.034 71 V CA -1.461 60.829 62.300 -0.016 0.000 0.863 71 V CB 1.400 33.211 31.823 -0.020 0.000 0.999 71 V HN 0.079 nan 8.190 nan 0.000 0.423 72 A N 3.914 126.730 122.820 -0.007 0.000 2.520 72 A HA 0.788 5.105 4.320 -0.004 0.000 0.245 72 A C 0.439 178.085 177.584 0.103 0.000 1.072 72 A CA 0.772 52.832 52.037 0.039 0.000 0.761 72 A CB 0.103 19.031 19.000 -0.120 0.000 1.004 72 A HN 1.916 nan 8.150 nan 0.000 0.499 73 A N 1.863 124.817 122.820 0.225 0.000 2.567 73 A HA 0.531 4.848 4.320 -0.004 0.000 0.291 73 A C -1.017 176.575 177.584 0.014 0.000 1.048 73 A CA -0.647 51.474 52.037 0.140 0.000 0.661 73 A CB 0.248 19.262 19.000 0.024 0.000 1.288 73 A HN 1.881 nan 8.150 nan 0.000 0.424 74 L N 0.978 122.169 121.223 -0.054 0.000 2.410 74 L HA 0.459 4.796 4.340 -0.004 0.000 0.273 74 L C 1.150 177.953 176.870 -0.111 0.000 1.144 74 L CA 0.621 55.379 54.840 -0.137 0.000 0.863 74 L CB 0.498 42.486 42.059 -0.119 0.000 1.140 74 L HN 0.867 nan 8.230 nan 0.000 0.463 75 K N 3.871 124.194 120.400 -0.128 0.000 2.202 75 K HA 0.443 4.761 4.320 -0.004 0.000 0.201 75 K C -0.169 176.343 176.600 -0.146 0.000 1.051 75 K CA 0.680 56.899 56.287 -0.113 0.000 0.977 75 K CB 0.341 32.788 32.500 -0.089 0.000 0.792 75 K HN 0.766 nan 8.250 nan 0.000 0.469 76 A N 0.735 123.440 122.820 -0.191 0.000 2.555 76 A HA 0.447 4.765 4.320 -0.004 0.000 0.297 76 A C -1.434 175.892 177.584 -0.429 0.000 1.060 76 A CA -0.744 51.137 52.037 -0.260 0.000 0.710 76 A CB 1.085 19.924 19.000 -0.268 0.000 1.282 76 A HN 0.133 nan 8.150 nan 0.000 0.399 77 M N 2.113 121.394 119.600 -0.530 0.000 2.113 77 M HA 0.541 5.019 4.480 -0.004 0.000 0.352 77 M C 0.234 175.971 176.300 -0.939 0.000 1.170 77 M CA -0.102 54.587 55.300 -1.018 0.000 1.053 77 M CB 1.582 33.435 32.600 -1.245 0.000 1.601 77 M HN 0.917 nan 8.290 nan 0.000 0.459 78 A N 4.368 126.604 122.820 -0.972 0.000 2.304 78 A HA 0.833 5.151 4.320 -0.004 0.000 0.323 78 A C -1.271 175.906 177.584 -0.679 0.000 1.195 78 A CA -0.464 51.109 52.037 -0.774 0.000 0.826 78 A CB 0.450 18.818 19.000 -1.054 0.000 1.184 78 A HN 0.733 nan 8.150 nan 0.000 0.496 79 F N 1.148 120.897 119.950 -0.335 0.000 2.458 79 F HA 0.539 5.063 4.527 -0.005 0.000 0.336 79 F C 0.784 176.373 175.800 -0.353 0.000 1.114 79 F CA -0.465 57.385 58.000 -0.250 0.000 0.987 79 F CB 1.728 40.586 39.000 -0.237 0.000 1.130 79 F HN 0.614 nan 8.300 nan 0.000 0.458 80 R N 2.462 122.787 120.500 -0.291 0.000 2.390 80 R HA 0.613 4.950 4.340 -0.004 0.000 0.291 80 R C -0.764 175.422 176.300 -0.189 0.000 1.070 80 R CA -0.512 55.207 56.100 -0.635 0.000 1.014 80 R CB 1.005 30.963 30.300 -0.569 0.000 1.007 80 R HN 0.650 nan 8.270 nan 0.000 0.466 81 V N 1.596 121.446 119.914 -0.107 0.000 3.093 81 V HA 0.423 4.540 4.120 -0.004 0.000 0.320 81 V C 1.184 177.363 176.094 0.142 0.000 1.093 81 V CA -0.775 61.554 62.300 0.048 0.000 1.016 81 V CB 1.776 33.655 31.823 0.093 0.000 1.096 81 V HN 0.904 nan 8.190 nan 0.000 0.452 82 R N 0.592 121.134 120.500 0.071 0.000 2.090 82 R HA 0.071 4.408 4.340 -0.004 0.000 0.228 82 R C 0.793 177.071 176.300 -0.036 0.000 1.110 82 R CA 1.545 57.691 56.100 0.076 0.000 0.973 82 R CB -0.018 30.280 30.300 -0.003 0.000 0.869 82 R HN 1.052 nan 8.270 nan 0.000 0.440 83 T N -4.721 109.711 114.554 -0.204 0.000 2.883 83 T HA 0.366 4.713 4.350 -0.004 0.000 0.301 83 T C -2.427 172.016 174.700 -0.429 0.000 1.158 83 T CA -1.999 59.747 62.100 -0.589 0.000 1.007 83 T CB 2.201 70.870 68.868 -0.331 0.000 1.186 83 T HN -0.253 nan 8.240 nan 0.000 0.499 84 P HA -0.100 nan 4.420 nan 0.000 0.216 84 P C 1.047 178.327 177.300 -0.033 0.000 1.154 84 P CA 1.243 64.277 63.100 -0.110 0.000 0.865 84 P CB 0.039 31.682 31.700 -0.095 0.000 0.789 85 E N -0.856 119.294 120.200 -0.083 0.000 2.265 85 E HA -0.143 4.204 4.350 -0.004 0.000 0.196 85 E C 1.584 178.170 176.600 -0.023 0.000 0.996 85 E CA 0.831 57.208 56.400 -0.039 0.000 0.832 85 E CB -0.886 28.781 29.700 -0.056 0.000 0.756 85 E HN 0.345 nan 8.360 nan 0.000 0.491 86 D N -0.386 119.994 120.400 -0.034 0.000 2.269 86 D HA -0.074 4.564 4.640 -0.004 0.000 0.208 86 D C 1.679 177.989 176.300 0.016 0.000 0.963 86 D CA 0.568 54.553 54.000 -0.026 0.000 0.864 86 D CB 0.323 41.102 40.800 -0.035 0.000 0.936 86 D HN 0.097 nan 8.370 nan 0.000 0.505 87 V N 1.544 121.506 119.914 0.081 0.000 2.358 87 V HA -0.185 3.933 4.120 -0.004 0.000 0.246 87 V C 2.008 178.166 176.094 0.108 0.000 1.047 87 V CA 1.408 63.793 62.300 0.142 0.000 1.035 87 V CB -0.319 31.631 31.823 0.210 0.000 0.658 87 V HN 0.038 nan 8.190 nan 0.000 0.452 88 D N 0.392 120.838 120.400 0.078 0.000 2.123 88 D HA -0.182 4.455 4.640 -0.004 0.000 0.196 88 D C 2.236 178.568 176.300 0.053 0.000 0.992 88 D CA 1.385 55.424 54.000 0.065 0.000 0.833 88 D CB -0.162 40.665 40.800 0.044 0.000 0.954 88 D HN 0.417 nan 8.370 nan 0.000 0.455 89 K N 0.689 121.101 120.400 0.021 0.000 2.063 89 K HA -0.089 4.228 4.320 -0.004 0.000 0.208 89 K C 2.167 178.772 176.600 0.008 0.000 1.048 89 K CA 1.229 57.518 56.287 0.003 0.000 0.928 89 K CB -0.127 32.346 32.500 -0.044 0.000 0.713 89 K HN 0.026 nan 8.250 nan 0.000 0.442 90 A N 1.306 124.101 122.820 -0.041 0.000 1.908 90 A HA -0.274 4.043 4.320 -0.004 0.000 0.218 90 A C 2.091 179.790 177.584 0.192 0.000 1.181 90 A CA 1.899 53.901 52.037 -0.058 0.000 0.627 90 A CB -0.506 18.349 19.000 -0.241 0.000 0.818 90 A HN 0.424 nan 8.150 nan 0.000 0.445 91 E N -0.368 119.931 120.200 0.164 0.000 2.051 91 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 91 E C 2.147 178.854 176.600 0.179 0.000 0.991 91 E CA 1.008 57.523 56.400 0.193 0.000 0.799 91 E CB -0.257 29.533 29.700 0.149 0.000 0.748 91 E HN 0.545 nan 8.360 nan 0.000 0.449 92 A N 0.015 122.914 122.820 0.132 0.000 1.933 92 A HA -0.190 4.127 4.320 -0.004 0.000 0.218 92 A C 1.996 179.638 177.584 0.097 0.000 1.175 92 A CA 1.334 53.429 52.037 0.096 0.000 0.628 92 A CB -0.811 18.230 19.000 0.069 0.000 0.814 92 A HN 0.543 nan 8.150 nan 0.000 0.444 93 Y N -1.237 119.045 120.300 -0.030 0.000 2.133 93 Y HA -0.229 4.318 4.550 -0.004 0.000 0.287 93 Y C 2.190 177.989 175.900 -0.168 0.000 1.134 93 Y CA 2.147 60.165 58.100 -0.137 0.000 1.133 93 Y CB -0.353 37.962 38.460 -0.242 0.000 0.987 93 Y HN 0.371 nan 8.280 nan 0.000 0.502 94 Y N 0.175 120.592 120.300 0.194 0.000 2.314 94 Y HA -0.202 4.345 4.550 -0.004 0.000 0.293 94 Y C 2.538 178.467 175.900 0.048 0.000 1.129 94 Y CA 1.553 59.732 58.100 0.133 0.000 1.201 94 Y CB -0.468 38.103 38.460 0.184 0.000 0.999 94 Y HN 0.217 nan 8.280 nan 0.000 0.541 95 Q N 0.006 119.908 119.800 0.171 0.000 2.050 95 Q HA -0.253 4.084 4.340 -0.004 0.000 0.202 95 Q C 2.196 178.204 176.000 0.014 0.000 0.980 95 Q CA 1.764 57.619 55.803 0.088 0.000 0.840 95 Q CB -0.170 28.615 28.738 0.079 0.000 0.898 95 Q HN 0.533 nan 8.270 nan 0.000 0.424 96 E N 0.601 120.776 120.200 -0.041 0.000 2.118 96 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 96 E C 1.771 178.294 176.600 -0.128 0.000 0.992 96 E CA 0.761 57.101 56.400 -0.101 0.000 0.804 96 E CB -0.023 29.581 29.700 -0.161 0.000 0.741 96 E HN 0.326 nan 8.360 nan 0.000 0.458 97 L N -0.643 120.483 121.223 -0.163 0.000 2.456 97 L HA -0.003 4.335 4.340 -0.004 0.000 0.224 97 L C 1.532 178.369 176.870 -0.054 0.000 1.148 97 L CA 0.664 55.422 54.840 -0.137 0.000 0.825 97 L CB -0.150 41.815 42.059 -0.156 0.000 0.937 97 L HN 0.475 nan 8.230 nan 0.000 0.450 98 G N -1.070 107.721 108.800 -0.016 0.000 2.132 98 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.234 98 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.234 98 G C 0.155 175.071 174.900 0.026 0.000 0.989 98 G CA -0.111 44.990 45.100 0.000 0.000 0.676 98 G HN 0.304 nan 8.290 nan 0.000 0.522 99 C N 0.327 119.673 119.300 0.075 0.000 2.466 99 C HA 0.650 5.108 4.460 -0.004 0.000 0.379 99 C C 1.335 176.375 174.990 0.085 0.000 1.251 99 C CA -0.802 58.272 59.018 0.094 0.000 2.263 99 C CB 0.954 28.816 27.740 0.204 0.000 2.511 99 C HN 0.645 nan 8.230 nan 0.000 0.573 100 R N 1.562 122.091 120.500 0.050 0.000 2.489 100 R HA 0.347 4.684 4.340 -0.004 0.000 0.287 100 R C 0.106 176.443 176.300 0.061 0.000 1.053 100 R CA 0.554 56.682 56.100 0.046 0.000 1.036 100 R CB 0.425 30.738 30.300 0.021 0.000 0.966 100 R HN 0.978 nan 8.270 nan 0.000 0.432 101 T N 0.467 115.071 114.554 0.084 0.000 2.907 101 T HA 0.401 4.749 4.350 -0.004 0.000 0.292 101 T C -0.805 173.972 174.700 0.129 0.000 1.043 101 T CA -0.953 61.212 62.100 0.108 0.000 1.003 101 T CB 1.988 70.943 68.868 0.144 0.000 1.084 101 T HN 0.673 nan 8.240 nan 0.000 0.483 102 E N 0.748 121.057 120.200 0.182 0.000 2.263 102 E HA 0.528 4.875 4.350 -0.004 0.000 0.268 102 E C -1.234 175.585 176.600 0.365 0.000 0.884 102 E CA -0.848 55.708 56.400 0.260 0.000 0.766 102 E CB 1.773 31.672 29.700 0.331 0.000 1.196 102 E HN 0.611 nan 8.360 nan 0.000 0.416 103 R N 3.079 123.721 120.500 0.236 0.000 2.445 103 R HA 0.451 4.788 4.340 -0.004 0.000 0.308 103 R C -1.105 175.216 176.300 0.035 0.000 0.961 103 R CA -0.412 55.803 56.100 0.193 0.000 0.862 103 R CB 1.027 31.411 30.300 0.140 0.000 1.144 103 R HN 0.455 nan 8.270 nan 0.000 0.447 104 R N 4.148 124.613 120.500 -0.057 0.000 2.473 104 R HA 0.167 4.504 4.340 -0.004 0.000 0.303 104 R C 0.445 176.693 176.300 -0.087 0.000 1.002 104 R CA -0.625 55.333 56.100 -0.236 0.000 0.884 104 R CB 1.620 31.490 30.300 -0.715 0.000 1.173 104 R HN 0.768 nan 8.270 nan 0.000 0.464 105 K N 1.007 121.380 120.400 -0.045 0.000 2.209 105 K HA -0.121 4.196 4.320 -0.004 0.000 0.204 105 K C 0.181 176.774 176.600 -0.012 0.000 1.048 105 K CA 1.319 57.607 56.287 0.000 0.000 0.940 105 K CB 0.323 32.825 32.500 0.003 0.000 0.729 105 K HN 0.396 nan 8.250 nan 0.000 0.451 106 D N 0.966 121.330 120.400 -0.061 0.000 2.402 106 D HA 0.155 4.792 4.640 -0.004 0.000 0.216 106 D C 0.226 176.473 176.300 -0.088 0.000 1.128 106 D CA 0.613 54.574 54.000 -0.066 0.000 0.833 106 D CB 0.883 41.639 40.800 -0.074 0.000 0.971 106 D HN 0.465 nan 8.370 nan 0.000 0.503 107 G N 0.357 109.097 108.800 -0.099 0.000 2.699 107 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.686 107 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.686 107 G C 0.004 174.812 174.900 -0.152 0.000 1.301 107 G CA -0.805 44.263 45.100 -0.054 0.000 0.816 107 G HN 0.158 nan 8.290 nan 0.000 0.595 108 F N 0.089 120.058 119.950 0.031 0.000 2.582 108 F HA 0.383 4.907 4.527 -0.004 0.000 0.290 108 F C 1.727 177.541 175.800 0.025 0.000 1.115 108 F CA 1.061 59.083 58.000 0.036 0.000 1.445 108 F CB 0.615 39.653 39.000 0.063 0.000 1.126 108 F HN 0.711 nan 8.300 nan 0.000 0.574 109 V N -2.708 117.321 119.914 0.191 0.000 3.102 109 V HA 0.470 4.587 4.120 -0.004 0.000 0.312 109 V C -0.390 175.701 176.094 -0.004 0.000 1.135 109 V CA -1.826 60.551 62.300 0.127 0.000 1.022 109 V CB 1.531 33.422 31.823 0.113 0.000 1.056 109 V HN -0.128 nan 8.190 nan 0.000 0.436 110 K N 1.011 121.351 120.400 -0.100 0.000 2.414 110 K HA 0.454 4.772 4.320 -0.004 0.000 0.272 110 K C 1.187 177.431 176.600 -0.593 0.000 0.993 110 K CA 0.923 56.913 56.287 -0.494 0.000 0.964 110 K CB 0.408 32.352 32.500 -0.928 0.000 0.925 110 K HN 1.673 nan 8.250 nan 0.000 0.487 111 G N 1.360 109.741 108.800 -0.698 0.000 2.162 111 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.260 111 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.260 111 G C -0.020 174.655 174.900 -0.376 0.000 0.976 111 G CA -0.144 44.482 45.100 -0.790 0.000 0.655 111 G HN 0.405 nan 8.290 nan 0.000 0.533 112 I N 0.599 121.001 120.570 -0.280 0.000 2.569 112 I HA 0.627 4.794 4.170 -0.004 0.000 0.296 112 I C 1.184 177.233 176.117 -0.114 0.000 1.028 112 I CA -0.100 61.047 61.300 -0.256 0.000 1.082 112 I CB 1.148 38.950 38.000 -0.331 0.000 1.264 112 I HN 0.106 nan 8.210 nan 0.000 0.429 113 G N 3.192 111.977 108.800 -0.026 0.000 2.975 113 G HA2 0.072 4.029 3.960 -0.004 0.000 0.159 113 G HA3 0.072 4.029 3.960 -0.004 0.000 0.159 113 G C -0.490 174.473 174.900 0.104 0.000 1.525 113 G CA -0.130 44.991 45.100 0.035 0.000 1.075 113 G HN 0.571 nan 8.290 nan 0.000 0.574 114 D N 0.654 121.140 120.400 0.142 0.000 2.581 114 D HA 0.388 5.025 4.640 -0.004 0.000 0.238 114 D C 0.077 176.540 176.300 0.271 0.000 1.145 114 D CA 0.998 55.100 54.000 0.170 0.000 0.866 114 D CB 0.216 41.118 40.800 0.170 0.000 1.151 114 D HN 0.566 nan 8.370 nan 0.000 0.500 115 A N 3.611 126.600 122.820 0.282 0.000 2.549 115 A HA 0.586 4.904 4.320 -0.004 0.000 0.297 115 A C -1.683 176.184 177.584 0.471 0.000 1.061 115 A CA -0.841 51.450 52.037 0.424 0.000 0.690 115 A CB 1.382 20.677 19.000 0.492 0.000 1.287 115 A HN 0.543 nan 8.150 nan 0.000 0.402 116 L N 1.686 123.184 121.223 0.460 0.000 2.325 116 L HA 0.681 5.019 4.340 -0.004 0.000 0.281 116 L C -0.097 176.964 176.870 0.318 0.000 1.004 116 L CA -0.117 54.971 54.840 0.414 0.000 0.823 116 L CB 1.214 43.489 42.059 0.359 0.000 1.236 116 L HN 0.770 nan 8.230 nan 0.000 0.415 117 R N 3.762 124.364 120.500 0.169 0.000 2.540 117 R HA 0.829 5.166 4.340 -0.004 0.000 0.287 117 R C -1.196 175.102 176.300 -0.003 0.000 0.980 117 R CA -0.747 55.294 56.100 -0.098 0.000 0.966 117 R CB 2.083 32.022 30.300 -0.601 0.000 1.106 117 R HN 0.574 nan 8.270 nan 0.000 0.480 118 V N -1.376 118.511 119.914 -0.045 0.000 2.971 118 V HA 0.439 4.557 4.120 -0.004 0.000 0.309 118 V C -0.781 175.261 176.094 -0.087 0.000 1.130 118 V CA -1.078 61.176 62.300 -0.076 0.000 0.964 118 V CB 2.244 33.905 31.823 -0.270 0.000 1.029 118 V HN 0.734 nan 8.190 nan 0.000 0.427 119 E N 3.440 123.601 120.200 -0.065 0.000 2.001 119 E HA 0.276 4.624 4.350 -0.004 0.000 0.279 119 E C -0.694 175.862 176.600 -0.074 0.000 1.045 119 E CA -0.447 55.909 56.400 -0.075 0.000 0.833 119 E CB 0.760 30.423 29.700 -0.062 0.000 1.077 119 E HN 0.917 nan 8.360 nan 0.000 0.397 120 D N 3.209 123.541 120.400 -0.115 0.000 2.398 120 D HA 0.045 4.682 4.640 -0.004 0.000 0.247 120 D C -1.724 174.485 176.300 -0.151 0.000 1.227 120 D CA -2.030 51.917 54.000 -0.088 0.000 0.980 120 D CB 0.604 41.295 40.800 -0.180 0.000 1.106 120 D HN 0.018 nan 8.370 nan 0.000 0.493 121 P HA -0.041 nan 4.420 nan 0.000 0.221 121 P C 0.973 178.120 177.300 -0.254 0.000 1.145 121 P CA 1.104 64.015 63.100 -0.315 0.000 0.795 121 P CB 0.061 31.446 31.700 -0.525 0.000 0.775 122 L N -2.855 118.232 121.223 -0.227 0.000 2.611 122 L HA 0.311 4.649 4.340 -0.004 0.000 0.229 122 L C 1.440 178.251 176.870 -0.098 0.000 1.137 122 L CA 0.528 55.343 54.840 -0.042 0.000 0.901 122 L CB -0.821 41.343 42.059 0.176 0.000 1.098 122 L HN 0.109 nan 8.230 nan 0.000 0.456 123 G N -0.086 108.615 108.800 -0.166 0.000 2.157 123 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.248 123 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.248 123 G C 0.028 174.704 174.900 -0.373 0.000 0.979 123 G CA -0.395 44.541 45.100 -0.272 0.000 0.650 123 G HN 0.196 nan 8.290 nan 0.000 0.529 124 F N 1.891 121.724 119.950 -0.194 0.000 2.385 124 F HA 0.505 5.029 4.527 -0.004 0.000 0.336 124 F C -1.538 174.165 175.800 -0.162 0.000 1.100 124 F CA -2.297 55.599 58.000 -0.174 0.000 1.116 124 F CB 1.651 40.543 39.000 -0.180 0.000 1.166 124 F HN -0.138 nan 8.300 nan 0.000 0.511 125 P HA 0.073 nan 4.420 nan 0.000 0.274 125 P C -1.306 176.062 177.300 0.113 0.000 1.470 125 P CA -0.025 63.081 63.100 0.009 0.000 1.001 125 P CB 0.009 31.667 31.700 -0.071 0.000 1.332 126 Y N 1.430 121.660 120.300 -0.116 0.000 2.310 126 Y HA 0.370 4.918 4.550 -0.005 0.000 0.326 126 Y C 1.053 176.771 175.900 -0.303 0.000 1.151 126 Y CA -1.357 56.626 58.100 -0.195 0.000 1.195 126 Y CB 1.263 39.665 38.460 -0.095 0.000 1.210 126 Y HN 0.391 nan 8.280 nan 0.000 0.483 127 E N 2.852 122.857 120.200 -0.325 0.000 2.195 127 E HA 0.538 4.885 4.350 -0.004 0.000 0.271 127 E C -1.905 174.457 176.600 -0.397 0.000 0.923 127 E CA -0.521 55.737 56.400 -0.237 0.000 0.790 127 E CB 0.974 30.575 29.700 -0.164 0.000 1.155 127 E HN 0.399 nan 8.360 nan 0.000 0.402 128 F N 4.407 124.497 119.950 0.234 0.000 2.507 128 F HA 0.534 5.058 4.527 -0.004 0.000 0.325 128 F C -0.483 175.518 175.800 0.335 0.000 1.116 128 F CA -0.808 57.332 58.000 0.234 0.000 0.930 128 F CB 1.225 40.334 39.000 0.182 0.000 1.146 128 F HN 0.390 nan 8.300 nan 0.000 0.447 129 F N 1.098 121.242 119.950 0.323 0.000 2.654 129 F HA 0.581 5.105 4.527 -0.004 0.000 0.308 129 F C -0.976 175.000 175.800 0.293 0.000 1.108 129 F CA -1.215 56.954 58.000 0.281 0.000 0.957 129 F CB 1.152 40.290 39.000 0.231 0.000 1.309 129 F HN 0.389 nan 8.300 nan 0.000 0.446 130 F N 0.867 120.954 119.950 0.228 0.000 2.480 130 F HA 0.449 4.973 4.527 -0.004 0.000 0.280 130 F C 0.621 176.637 175.800 0.361 0.000 1.002 130 F CA 0.434 58.515 58.000 0.134 0.000 1.325 130 F CB 0.098 39.161 39.000 0.104 0.000 1.134 130 F HN 0.524 nan 8.300 nan 0.000 0.646 131 E N 1.750 122.128 120.200 0.297 0.000 2.366 131 E HA 0.246 4.593 4.350 -0.004 0.000 0.266 131 E C -0.539 176.126 176.600 0.109 0.000 1.015 131 E CA 0.342 56.811 56.400 0.116 0.000 0.906 131 E CB 0.689 30.507 29.700 0.197 0.000 0.979 131 E HN 0.127 nan 8.360 nan 0.000 0.443 132 T N 1.848 116.408 114.554 0.010 0.000 2.932 132 T HA 0.167 4.514 4.350 -0.004 0.000 0.318 132 T C -0.798 173.937 174.700 0.058 0.000 1.265 132 T CA -0.737 61.360 62.100 -0.005 0.000 1.036 132 T CB 1.466 70.347 68.868 0.021 0.000 1.209 132 T HN 0.262 nan 8.240 nan 0.000 0.484 133 T N 4.547 119.104 114.554 0.005 0.000 2.769 133 T HA 0.236 4.583 4.350 -0.004 0.000 0.293 133 T C 0.215 175.054 174.700 0.232 0.000 0.931 133 T CA 0.066 62.206 62.100 0.066 0.000 1.139 133 T CB -0.376 68.478 68.868 -0.025 0.000 0.881 133 T HN 0.515 nan 8.240 nan 0.000 0.532 134 H N 1.344 120.459 119.070 0.075 0.000 2.732 134 H HA 0.397 4.951 4.556 -0.004 0.000 0.351 134 H C 0.594 175.984 175.328 0.104 0.000 1.090 134 H CA -0.811 55.318 56.048 0.135 0.000 1.431 134 H CB 0.769 30.642 29.762 0.184 0.000 1.447 134 H HN 0.427 nan 8.280 nan 0.000 0.582 135 V N -0.115 119.914 119.914 0.191 0.000 3.155 135 V HA 0.261 4.378 4.120 -0.004 0.000 0.313 135 V C 0.057 176.199 176.094 0.080 0.000 1.162 135 V CA -1.293 61.066 62.300 0.099 0.000 1.048 135 V CB 1.924 33.755 31.823 0.012 0.000 1.092 135 V HN 0.809 nan 8.190 nan 0.000 0.447 136 E N 1.497 121.719 120.200 0.036 0.000 2.406 136 E HA 0.057 4.404 4.350 -0.004 0.000 0.258 136 E C 0.081 176.673 176.600 -0.013 0.000 1.043 136 E CA -0.215 56.192 56.400 0.013 0.000 0.929 136 E CB 0.444 30.137 29.700 -0.013 0.000 0.969 136 E HN 0.633 nan 8.360 nan 0.000 0.462 137 R N 5.107 125.616 120.500 0.016 0.000 2.351 137 R HA 0.061 4.398 4.340 -0.004 0.000 0.318 137 R C 0.556 176.822 176.300 -0.056 0.000 1.055 137 R CA -0.143 55.964 56.100 0.012 0.000 0.968 137 R CB 0.337 30.664 30.300 0.045 0.000 0.974 137 R HN 0.671 nan 8.270 nan 0.000 0.439 138 L N 5.427 126.498 121.223 -0.253 0.000 2.645 138 L HA 0.025 4.362 4.340 -0.004 0.000 0.234 138 L C 1.702 177.943 176.870 -1.048 0.000 1.165 138 L CA -0.251 54.252 54.840 -0.562 0.000 0.944 138 L CB -0.520 41.129 42.059 -0.683 0.000 1.149 138 L HN 0.732 nan 8.230 nan 0.000 0.446 139 H N -0.320 118.293 119.070 -0.761 0.000 2.518 139 H HA -0.071 4.483 4.556 -0.004 0.000 0.289 139 H C 1.311 176.295 175.328 -0.574 0.000 1.051 139 H CA 0.922 56.551 56.048 -0.698 0.000 1.280 139 H CB -0.048 29.587 29.762 -0.213 0.000 1.380 139 H HN 0.440 nan 8.280 nan 0.000 0.566 140 M N 0.731 119.754 119.600 -0.962 0.000 2.496 140 M HA 0.231 4.709 4.480 -0.004 0.000 0.330 140 M C 0.058 176.057 176.300 -0.502 0.000 1.133 140 M CA -0.182 54.681 55.300 -0.729 0.000 0.964 140 M CB 0.951 33.255 32.600 -0.494 0.000 1.401 140 M HN -0.110 nan 8.290 nan 0.000 0.520 141 R N 0.623 120.847 120.500 -0.461 0.000 4.138 141 R HA 0.125 4.462 4.340 -0.004 0.000 0.206 141 R C -0.065 176.354 176.300 0.198 0.000 1.667 141 R CA 0.029 56.068 56.100 -0.102 0.000 1.481 141 R CB -0.803 29.422 30.300 -0.124 0.000 1.388 141 R HN 0.375 nan 8.270 nan 0.000 0.776 142 Y N 0.567 121.027 120.300 0.265 0.000 2.574 142 Y HA -0.167 4.380 4.550 -0.004 0.000 0.294 142 Y C 1.926 177.938 175.900 0.188 0.000 1.142 142 Y CA 0.996 59.227 58.100 0.220 0.000 1.314 142 Y CB -0.003 38.483 38.460 0.042 0.000 0.991 142 Y HN 0.390 nan 8.280 nan 0.000 0.555 143 D N -0.206 120.358 120.400 0.273 0.000 2.310 143 D HA -0.130 4.508 4.640 -0.004 0.000 0.212 143 D C 1.335 177.754 176.300 0.198 0.000 0.965 143 D CA 1.028 55.143 54.000 0.192 0.000 0.879 143 D CB -0.345 40.533 40.800 0.130 0.000 0.921 143 D HN 0.396 nan 8.370 nan 0.000 0.510 144 L N -1.363 120.020 121.223 0.266 0.000 2.638 144 L HA 0.182 4.519 4.340 -0.004 0.000 0.232 144 L C 0.347 177.386 176.870 0.281 0.000 1.099 144 L CA -0.603 54.405 54.840 0.279 0.000 0.883 144 L CB -0.109 42.152 42.059 0.337 0.000 1.136 144 L HN -0.115 nan 8.230 nan 0.000 0.492 145 Y N 2.127 122.491 120.300 0.107 0.000 2.544 145 Y HA 0.057 4.604 4.550 -0.005 0.000 0.330 145 Y C 0.886 176.751 175.900 -0.059 0.000 1.136 145 Y CA -0.074 57.947 58.100 -0.132 0.000 1.417 145 Y CB 0.749 39.138 38.460 -0.118 0.000 1.229 145 Y HN -0.057 nan 8.280 nan 0.000 0.532 146 S N 4.308 119.736 115.700 -0.453 0.000 2.616 146 S HA 0.519 4.987 4.470 -0.004 0.000 0.277 146 S C 1.090 175.465 174.600 -0.375 0.000 1.234 146 S CA -0.308 57.705 58.200 -0.311 0.000 1.028 146 S CB 1.243 64.271 63.200 -0.286 0.000 0.988 146 S HN 0.974 nan 8.310 nan 0.000 0.522 147 A N 3.023 125.757 122.820 -0.142 0.000 2.076 147 A HA 0.134 4.451 4.320 -0.004 0.000 0.220 147 A C 1.534 179.064 177.584 -0.090 0.000 1.160 147 A CA 1.477 53.486 52.037 -0.047 0.000 0.653 147 A CB -0.944 18.058 19.000 0.003 0.000 0.801 147 A HN 1.162 nan 8.150 nan 0.000 0.455 148 G N -0.671 108.018 108.800 -0.186 0.000 4.044 148 G HA2 0.391 4.348 3.960 -0.004 0.000 0.297 148 G HA3 0.391 4.348 3.960 -0.004 0.000 0.297 148 G C -0.129 174.603 174.900 -0.280 0.000 1.101 148 G CA -0.083 44.907 45.100 -0.183 0.000 0.884 148 G HN 0.348 nan 8.290 nan 0.000 0.538 149 E N 1.089 121.000 120.200 -0.482 0.000 2.558 149 E HA 0.074 4.421 4.350 -0.004 0.000 0.255 149 E C 0.275 176.681 176.600 -0.324 0.000 0.968 149 E CA 0.120 56.179 56.400 -0.567 0.000 0.939 149 E CB 0.212 29.176 29.700 -1.227 0.000 0.921 149 E HN 0.200 nan 8.360 nan 0.000 0.477 150 L N 5.948 127.044 121.223 -0.211 0.000 2.278 150 L HA 0.127 4.464 4.340 -0.004 0.000 0.287 150 L C 1.209 178.099 176.870 0.034 0.000 1.072 150 L CA -0.537 54.250 54.840 -0.087 0.000 0.819 150 L CB 0.727 42.681 42.059 -0.176 0.000 1.176 150 L HN 0.616 nan 8.230 nan 0.000 0.435 151 V N 0.663 120.604 119.914 0.046 0.000 3.125 151 V HA 0.286 4.404 4.120 -0.004 0.000 0.249 151 V C 0.876 177.079 176.094 0.181 0.000 1.113 151 V CA 0.204 62.575 62.300 0.119 0.000 1.106 151 V CB -0.089 31.654 31.823 -0.134 0.000 0.768 151 V HN 0.793 nan 8.190 nan 0.000 0.468 152 R N -0.256 120.356 120.500 0.186 0.000 2.707 152 R HA 0.592 4.929 4.340 -0.004 0.000 0.272 152 R C -1.776 174.622 176.300 0.163 0.000 1.011 152 R CA -0.904 55.291 56.100 0.159 0.000 0.893 152 R CB 2.417 32.774 30.300 0.094 0.000 1.233 152 R HN 0.248 nan 8.270 nan 0.000 0.464 153 L N 1.335 122.560 121.223 0.003 0.000 2.331 153 L HA 0.161 4.498 4.340 -0.004 0.000 0.278 153 L C 0.277 176.944 176.870 -0.339 0.000 1.106 153 L CA 0.796 55.416 54.840 -0.366 0.000 0.824 153 L CB 1.002 42.820 42.059 -0.401 0.000 1.142 153 L HN 0.725 nan 8.230 nan 0.000 0.443 154 D N 1.848 121.971 120.400 -0.462 0.000 2.615 154 D HA 0.100 4.737 4.640 -0.004 0.000 0.259 154 D C -0.310 175.699 176.300 -0.484 0.000 0.999 154 D CA 0.938 54.708 54.000 -0.384 0.000 0.938 154 D CB 0.335 40.931 40.800 -0.339 0.000 1.121 154 D HN 0.756 nan 8.370 nan 0.000 0.487 155 H N -3.100 115.549 119.070 -0.702 0.000 2.950 155 H HA 0.251 4.804 4.556 -0.004 0.000 0.307 155 H C -1.477 173.442 175.328 -0.682 0.000 1.403 155 H CA -0.847 54.735 56.048 -0.777 0.000 1.145 155 H CB -0.147 29.088 29.762 -0.878 0.000 1.844 155 H HN -0.118 nan 8.280 nan 0.000 0.515 156 F N 0.427 120.302 119.950 -0.125 0.000 2.497 156 F HA 0.473 4.997 4.527 -0.004 0.000 0.331 156 F C 0.565 176.305 175.800 -0.101 0.000 1.060 156 F CA -0.886 57.010 58.000 -0.174 0.000 0.989 156 F CB 1.252 40.112 39.000 -0.234 0.000 1.245 156 F HN 0.530 nan 8.300 nan 0.000 0.486 157 N N 0.890 119.529 118.700 -0.102 0.000 2.397 157 N HA 0.237 4.975 4.740 -0.004 0.000 0.291 157 N C -1.893 173.475 175.510 -0.236 0.000 1.065 157 N CA -0.454 52.419 53.050 -0.296 0.000 0.884 157 N CB 1.861 39.920 38.487 -0.713 0.000 1.551 157 N HN 0.699 nan 8.380 nan 0.000 0.487 158 Q N 1.394 121.044 119.800 -0.249 0.000 2.337 158 Q HA 0.499 4.836 4.340 -0.004 0.000 0.266 158 Q C -0.561 175.390 176.000 -0.082 0.000 1.023 158 Q CA -0.988 54.672 55.803 -0.239 0.000 0.829 158 Q CB 2.764 31.081 28.738 -0.702 0.000 1.306 158 Q HN 0.272 nan 8.270 nan 0.000 0.449 159 V N 1.846 121.834 119.914 0.124 0.000 2.432 159 V HA 0.507 4.624 4.120 -0.004 0.000 0.275 159 V C -0.013 176.204 176.094 0.206 0.000 1.043 159 V CA -0.184 62.183 62.300 0.111 0.000 0.925 159 V CB 1.379 33.262 31.823 0.099 0.000 0.985 159 V HN 0.794 nan 8.190 nan 0.000 0.466 160 T N 6.327 120.947 114.554 0.110 0.000 2.993 160 T HA 0.450 4.798 4.350 -0.004 0.000 0.312 160 T C -2.133 172.590 174.700 0.038 0.000 1.115 160 T CA -1.233 60.936 62.100 0.115 0.000 1.027 160 T CB 2.389 71.351 68.868 0.158 0.000 1.116 160 T HN 0.439 nan 8.240 nan 0.000 0.464 161 P HA 0.067 nan 4.420 nan 0.000 0.219 161 P C 0.066 177.354 177.300 -0.019 0.000 1.150 161 P CA 0.879 63.975 63.100 -0.005 0.000 0.814 161 P CB 0.242 31.933 31.700 -0.014 0.000 0.787 162 D N -0.295 120.097 120.400 -0.015 0.000 2.464 162 D HA 0.142 4.779 4.640 -0.004 0.000 0.243 162 D C 1.165 177.454 176.300 -0.017 0.000 1.104 162 D CA -0.586 53.400 54.000 -0.024 0.000 0.883 162 D CB 1.295 42.084 40.800 -0.019 0.000 1.050 162 D HN -0.292 nan 8.370 nan 0.000 0.524 163 V N 5.274 125.168 119.914 -0.034 0.000 2.270 163 V HA -0.083 4.035 4.120 -0.004 0.000 0.245 163 V C -0.812 175.277 176.094 -0.008 0.000 1.043 163 V CA 1.252 63.535 62.300 -0.028 0.000 1.014 163 V CB -1.188 30.610 31.823 -0.042 0.000 0.645 163 V HN 0.486 nan 8.190 nan 0.000 0.447 164 P HA -0.190 nan 4.420 nan 0.000 0.216 164 P C 1.728 179.042 177.300 0.024 0.000 1.150 164 P CA 1.499 64.605 63.100 0.010 0.000 0.843 164 P CB -0.118 31.583 31.700 0.003 0.000 0.787 165 R N -0.260 120.252 120.500 0.020 0.000 2.073 165 R HA -0.085 4.253 4.340 -0.004 0.000 0.234 165 R C 2.328 178.675 176.300 0.077 0.000 1.134 165 R CA 2.023 58.143 56.100 0.033 0.000 0.952 165 R CB -1.186 29.121 30.300 0.010 0.000 0.850 165 R HN 0.177 nan 8.270 nan 0.000 0.433 166 G N 0.440 109.286 108.800 0.077 0.000 2.421 166 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 166 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 166 G C 1.489 176.467 174.900 0.130 0.000 1.143 166 G CA 0.311 45.502 45.100 0.152 0.000 0.784 166 G HN 0.286 nan 8.290 nan 0.000 0.541 167 R N 0.530 121.060 120.500 0.051 0.000 2.073 167 R HA -0.064 4.273 4.340 -0.004 0.000 0.234 167 R C 2.431 178.751 176.300 0.033 0.000 1.134 167 R CA 1.561 57.672 56.100 0.018 0.000 0.952 167 R CB -0.309 30.004 30.300 0.021 0.000 0.850 167 R HN 0.189 nan 8.270 nan 0.000 0.433 168 K N 0.140 120.577 120.400 0.062 0.000 2.032 168 K HA -0.226 4.092 4.320 -0.004 0.000 0.209 168 K C 2.115 178.771 176.600 0.094 0.000 1.048 168 K CA 1.775 58.103 56.287 0.068 0.000 0.927 168 K CB -0.607 31.934 32.500 0.067 0.000 0.712 168 K HN 0.275 nan 8.250 nan 0.000 0.441 169 Y N 1.633 121.945 120.300 0.021 0.000 2.097 169 Y HA -0.211 4.336 4.550 -0.004 0.000 0.282 169 Y C 1.999 177.943 175.900 0.073 0.000 1.152 169 Y CA 1.668 59.792 58.100 0.040 0.000 1.136 169 Y CB -0.639 37.837 38.460 0.026 0.000 0.975 169 Y HN 0.008 nan 8.280 nan 0.000 0.498 170 L N 0.208 121.186 121.223 -0.408 0.000 2.083 170 L HA -0.180 4.157 4.340 -0.004 0.000 0.209 170 L C 2.449 179.272 176.870 -0.077 0.000 1.083 170 L CA 1.681 56.270 54.840 -0.419 0.000 0.752 170 L CB -0.563 41.238 42.059 -0.431 0.000 0.899 170 L HN 0.310 nan 8.230 nan 0.000 0.433 171 E N 0.026 120.208 120.200 -0.030 0.000 2.077 171 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 171 E C 1.709 178.310 176.600 0.001 0.000 0.989 171 E CA 1.296 57.704 56.400 0.014 0.000 0.800 171 E CB -0.039 29.674 29.700 0.021 0.000 0.746 171 E HN 0.449 nan 8.360 nan 0.000 0.452 172 D N 0.589 120.996 120.400 0.011 0.000 2.178 172 D HA -0.140 4.498 4.640 -0.004 0.000 0.201 172 D C 1.745 178.059 176.300 0.023 0.000 0.980 172 D CA 0.604 54.635 54.000 0.052 0.000 0.842 172 D CB -0.108 40.763 40.800 0.119 0.000 0.948 172 D HN 0.069 nan 8.370 nan 0.000 0.472 173 L N -0.530 120.659 121.223 -0.057 0.000 2.551 173 L HA 0.130 4.467 4.340 -0.004 0.000 0.228 173 L C 1.546 178.293 176.870 -0.203 0.000 1.153 173 L CA 1.411 56.134 54.840 -0.196 0.000 0.851 173 L CB -0.176 41.790 42.059 -0.155 0.000 0.959 173 L HN 0.236 nan 8.230 nan 0.000 0.451 174 G N -2.633 106.087 108.800 -0.132 0.000 2.211 174 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.201 174 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.201 174 G C 0.337 175.077 174.900 -0.268 0.000 0.997 174 G CA -0.117 44.850 45.100 -0.221 0.000 0.652 174 G HN 0.200 nan 8.290 nan 0.000 0.500 175 F N 1.541 121.359 119.950 -0.220 0.000 2.518 175 F HA 0.519 5.043 4.527 -0.004 0.000 0.359 175 F C 1.184 176.868 175.800 -0.192 0.000 1.118 175 F CA 0.139 58.005 58.000 -0.225 0.000 1.287 175 F CB 0.664 39.556 39.000 -0.181 0.000 1.132 175 F HN 0.148 nan 8.300 nan 0.000 0.587 176 R N 2.467 122.909 120.500 -0.097 0.000 2.393 176 R HA 0.558 4.895 4.340 -0.004 0.000 0.310 176 R C -1.470 174.902 176.300 0.118 0.000 0.968 176 R CA -0.657 55.428 56.100 -0.024 0.000 0.867 176 R CB 1.158 31.412 30.300 -0.077 0.000 1.124 176 R HN 0.531 nan 8.270 nan 0.000 0.450 177 V N 4.405 124.393 119.914 0.123 0.000 2.637 177 V HA 0.044 4.161 4.120 -0.004 0.000 0.296 177 V C 1.222 177.427 176.094 0.185 0.000 1.046 177 V CA 0.512 62.907 62.300 0.158 0.000 1.066 177 V CB 1.301 33.200 31.823 0.127 0.000 0.968 177 V HN 1.109 nan 8.190 nan 0.000 0.483 178 T N 1.038 115.720 114.554 0.213 0.000 3.056 178 T HA 0.323 4.670 4.350 -0.004 0.000 0.243 178 T C 0.354 175.153 174.700 0.165 0.000 0.995 178 T CA -0.123 62.087 62.100 0.183 0.000 1.091 178 T CB 0.476 69.430 68.868 0.143 0.000 0.990 178 T HN 0.621 nan 8.240 nan 0.000 0.464 179 E N 1.300 121.605 120.200 0.174 0.000 2.408 179 E HA 0.542 4.889 4.350 -0.004 0.000 0.275 179 E C -1.786 175.000 176.600 0.311 0.000 0.935 179 E CA -0.833 55.657 56.400 0.149 0.000 0.775 179 E CB 2.298 31.933 29.700 -0.109 0.000 1.277 179 E HN 0.497 nan 8.360 nan 0.000 0.455 180 D N 0.062 120.654 120.400 0.322 0.000 2.643 180 D HA 0.470 5.108 4.640 -0.004 0.000 0.283 180 D C -0.924 175.618 176.300 0.404 0.000 1.242 180 D CA -0.610 53.647 54.000 0.429 0.000 0.863 180 D CB 0.777 41.757 40.800 0.299 0.000 1.382 180 D HN 0.329 nan 8.370 nan 0.000 0.444 181 I N 0.236 121.052 120.570 0.410 0.000 2.418 181 I HA 0.347 4.514 4.170 -0.004 0.000 0.287 181 I C -0.326 176.006 176.117 0.359 0.000 1.008 181 I CA -0.467 61.044 61.300 0.351 0.000 1.104 181 I CB 1.653 39.833 38.000 0.300 0.000 1.264 181 I HN 0.202 nan 8.210 nan 0.000 0.438 182 Q N 3.811 123.803 119.800 0.321 0.000 2.587 182 Q HA 0.448 4.786 4.340 -0.004 0.000 0.293 182 Q C -1.586 174.608 176.000 0.323 0.000 1.083 182 Q CA -1.040 54.965 55.803 0.336 0.000 0.792 182 Q CB 2.751 31.617 28.738 0.214 0.000 1.484 182 Q HN 0.662 nan 8.270 nan 0.000 0.446 183 D N -1.409 119.201 120.400 0.350 0.000 2.525 183 D HA 0.176 4.814 4.640 -0.004 0.000 0.249 183 D C -0.161 176.277 176.300 0.229 0.000 1.072 183 D CA -0.493 53.682 54.000 0.291 0.000 1.067 183 D CB 0.533 41.542 40.800 0.348 0.000 1.282 183 D HN 0.270 nan 8.370 nan 0.000 0.587 184 D N -0.925 119.614 120.400 0.232 0.000 2.312 184 D HA -0.047 4.591 4.640 -0.004 0.000 0.211 184 D C 0.412 176.798 176.300 0.143 0.000 0.964 184 D CA 0.882 54.987 54.000 0.175 0.000 0.877 184 D CB 0.093 40.998 40.800 0.174 0.000 0.924 184 D HN 0.432 nan 8.370 nan 0.000 0.515 185 E N -0.752 119.542 120.200 0.156 0.000 2.419 185 E HA 0.347 4.694 4.350 -0.004 0.000 0.190 185 E C 1.130 177.786 176.600 0.093 0.000 1.040 185 E CA 0.068 56.538 56.400 0.118 0.000 0.900 185 E CB 0.467 30.241 29.700 0.123 0.000 1.054 185 E HN 0.151 nan 8.360 nan 0.000 0.462 186 G N 0.275 109.134 108.800 0.099 0.000 2.141 186 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.242 186 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.242 186 G C 0.424 175.343 174.900 0.032 0.000 0.982 186 G CA 0.290 45.430 45.100 0.067 0.000 0.662 186 G HN 0.280 nan 8.290 nan 0.000 0.527 187 T N 1.714 116.281 114.554 0.022 0.000 2.856 187 T HA 0.548 4.896 4.350 -0.004 0.000 0.292 187 T C 0.403 175.004 174.700 -0.164 0.000 0.980 187 T CA 0.586 62.607 62.100 -0.132 0.000 1.091 187 T CB 1.381 70.095 68.868 -0.257 0.000 0.936 187 T HN 0.199 nan 8.240 nan 0.000 0.503 188 T N 3.433 117.857 114.554 -0.216 0.000 2.795 188 T HA 0.339 4.686 4.350 -0.004 0.000 0.282 188 T C 0.064 174.601 174.700 -0.271 0.000 0.980 188 T CA -0.421 61.612 62.100 -0.111 0.000 1.012 188 T CB 0.760 69.619 68.868 -0.015 0.000 0.936 188 T HN 0.574 nan 8.240 nan 0.000 0.457 189 Y N 1.215 121.541 120.300 0.042 0.000 2.535 189 Y HA 0.597 5.146 4.550 -0.003 0.000 0.266 189 Y C 1.138 177.044 175.900 0.010 0.000 1.088 189 Y CA -0.241 57.874 58.100 0.024 0.000 1.285 189 Y CB 0.711 39.185 38.460 0.023 0.000 1.166 189 Y HN 0.762 nan 8.280 nan 0.000 0.525 190 A N -0.147 122.770 122.820 0.163 0.000 2.594 190 A HA 0.826 5.143 4.320 -0.004 0.000 0.296 190 A C -1.665 175.940 177.584 0.035 0.000 1.056 190 A CA -0.176 51.846 52.037 -0.026 0.000 0.693 190 A CB 0.455 19.390 19.000 -0.108 0.000 1.278 190 A HN 0.166 nan 8.150 nan 0.000 0.408 191 A N 1.045 123.745 122.820 -0.200 0.000 2.515 191 A HA 0.799 5.117 4.320 -0.004 0.000 0.298 191 A C -1.510 175.963 177.584 -0.185 0.000 1.059 191 A CA -0.359 51.697 52.037 0.031 0.000 0.698 191 A CB 1.096 20.115 19.000 0.032 0.000 1.289 191 A HN 0.975 nan 8.150 nan 0.000 0.404 192 W N 2.706 123.956 121.300 -0.083 0.000 2.702 192 W HA 0.631 5.289 4.660 -0.003 0.000 0.331 192 W C -0.570 175.937 176.519 -0.021 0.000 1.049 192 W CA -0.563 56.694 57.345 -0.148 0.000 1.230 192 W CB 2.143 31.411 29.460 -0.320 0.000 1.408 192 W HN 0.793 nan 8.180 nan 0.000 0.492 193 M N 2.101 121.832 119.600 0.219 0.000 2.470 193 M HA 0.444 4.922 4.480 -0.004 0.000 0.285 193 M C -1.604 174.930 176.300 0.389 0.000 1.213 193 M CA -0.744 54.705 55.300 0.248 0.000 0.901 193 M CB 2.171 34.848 32.600 0.129 0.000 1.718 193 M HN 0.577 nan 8.290 nan 0.000 0.469 194 H N 0.121 119.355 119.070 0.274 0.000 2.821 194 H HA 0.757 5.311 4.556 -0.004 0.000 0.373 194 H C -0.541 174.817 175.328 0.050 0.000 1.165 194 H CA -0.761 55.408 56.048 0.202 0.000 1.154 194 H CB 1.973 31.783 29.762 0.080 0.000 1.765 194 H HN 0.659 nan 8.280 nan 0.000 0.549 195 R N 1.189 121.609 120.500 -0.134 0.000 2.194 195 R HA 0.039 4.376 4.340 -0.004 0.000 0.194 195 R C 1.292 177.612 176.300 0.033 0.000 0.985 195 R CA 1.092 57.005 56.100 -0.312 0.000 1.104 195 R CB -0.123 29.909 30.300 -0.447 0.000 1.092 195 R HN 0.814 nan 8.270 nan 0.000 0.555 196 K N -0.225 120.274 120.400 0.164 0.000 2.444 196 K HA 0.140 4.458 4.320 -0.004 0.000 0.193 196 K C 0.627 177.301 176.600 0.123 0.000 1.024 196 K CA 0.934 57.292 56.287 0.119 0.000 1.077 196 K CB 0.417 32.952 32.500 0.058 0.000 0.833 196 K HN 0.146 nan 8.250 nan 0.000 0.517 197 G N 1.218 110.099 108.800 0.136 0.000 2.131 197 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.223 197 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.223 197 G C 0.154 174.885 174.900 -0.282 0.000 0.990 197 G CA 0.345 45.299 45.100 -0.243 0.000 0.671 197 G HN 0.628 nan 8.290 nan 0.000 0.521 198 T N -3.661 110.772 114.554 -0.202 0.000 2.889 198 T HA 0.674 5.021 4.350 -0.004 0.000 0.278 198 T C 1.480 176.033 174.700 -0.245 0.000 0.995 198 T CA 0.225 62.227 62.100 -0.163 0.000 0.966 198 T CB 1.682 70.544 68.868 -0.011 0.000 1.237 198 T HN 0.509 nan 8.240 nan 0.000 0.591 199 V N 1.421 121.228 119.914 -0.178 0.000 2.392 199 V HA 0.024 4.141 4.120 -0.004 0.000 0.249 199 V C 1.052 177.263 176.094 0.194 0.000 1.059 199 V CA 1.995 64.210 62.300 -0.143 0.000 1.051 199 V CB -1.422 30.305 31.823 -0.160 0.000 0.658 199 V HN 1.087 nan 8.190 nan 0.000 0.455 200 H N -3.261 115.807 119.070 -0.004 0.000 3.042 200 H HA 0.414 4.967 4.556 -0.004 0.000 0.346 200 H C -0.491 174.880 175.328 0.072 0.000 1.294 200 H CA -1.104 54.995 56.048 0.084 0.000 1.141 200 H CB 1.101 30.904 29.762 0.068 0.000 1.872 200 H HN -0.068 nan 8.280 nan 0.000 0.541 201 D N -0.155 120.375 120.400 0.217 0.000 2.431 201 D HA 0.060 4.698 4.640 -0.004 0.000 0.227 201 D C 0.139 176.509 176.300 0.116 0.000 1.030 201 D CA 0.810 54.886 54.000 0.125 0.000 0.897 201 D CB 1.533 42.533 40.800 0.333 0.000 1.058 201 D HN 0.485 nan 8.370 nan 0.000 0.500 202 T N -0.600 114.058 114.554 0.173 0.000 2.812 202 T HA 0.671 5.018 4.350 -0.004 0.000 0.294 202 T C -1.883 172.817 174.700 -0.000 0.000 1.159 202 T CA -0.507 61.643 62.100 0.083 0.000 1.008 202 T CB 2.079 70.995 68.868 0.080 0.000 1.289 202 T HN 0.005 nan 8.240 nan 0.000 0.514 203 A N 1.478 124.221 122.820 -0.129 0.000 2.606 203 A HA 0.795 5.112 4.320 -0.004 0.000 0.293 203 A C -1.961 175.392 177.584 -0.386 0.000 1.082 203 A CA -0.676 51.146 52.037 -0.358 0.000 0.685 203 A CB 1.230 19.816 19.000 -0.690 0.000 1.284 203 A HN 0.759 nan 8.150 nan 0.000 0.408 204 L N 1.316 122.279 121.223 -0.433 0.000 2.313 204 L HA 0.566 4.903 4.340 -0.004 0.000 0.283 204 L C -0.409 176.247 176.870 -0.356 0.000 1.013 204 L CA -0.431 54.219 54.840 -0.316 0.000 0.816 204 L CB 2.024 43.963 42.059 -0.200 0.000 1.236 204 L HN 0.710 nan 8.230 nan 0.000 0.419 205 T N 1.595 115.990 114.554 -0.265 0.000 2.770 205 T HA 0.352 4.699 4.350 -0.004 0.000 0.283 205 T C 0.512 175.172 174.700 -0.067 0.000 0.988 205 T CA -0.536 61.445 62.100 -0.199 0.000 0.957 205 T CB 1.575 70.271 68.868 -0.287 0.000 0.930 205 T HN 0.738 nan 8.240 nan 0.000 0.443 206 G N 1.809 110.604 108.800 -0.009 0.000 2.254 206 G HA2 0.492 4.450 3.960 -0.004 0.000 0.253 206 G HA3 0.492 4.450 3.960 -0.004 0.000 0.253 206 G C 0.334 175.260 174.900 0.044 0.000 1.246 206 G CA 0.156 45.265 45.100 0.015 0.000 0.946 206 G HN 1.032 nan 8.290 nan 0.000 0.474 207 G N 1.914 110.732 108.800 0.030 0.000 2.320 207 G HA2 0.293 4.251 3.960 -0.004 0.000 0.296 207 G HA3 0.293 4.251 3.960 -0.004 0.000 0.296 207 G C -0.936 173.977 174.900 0.023 0.000 1.306 207 G CA -1.131 43.992 45.100 0.038 0.000 0.836 207 G HN 0.620 nan 8.290 nan 0.000 0.517 208 N N 0.362 119.071 118.700 0.016 0.000 2.447 208 N HA 0.512 5.249 4.740 -0.004 0.000 0.263 208 N C 0.435 175.939 175.510 -0.009 0.000 1.226 208 N CA 1.020 54.068 53.050 -0.004 0.000 0.906 208 N CB 1.416 39.897 38.487 -0.010 0.000 1.060 208 N HN 1.078 nan 8.380 nan 0.000 0.468 209 G N 1.190 109.973 108.800 -0.029 0.000 2.682 209 G HA2 0.518 4.476 3.960 -0.004 0.000 0.290 209 G HA3 0.518 4.476 3.960 -0.004 0.000 0.290 209 G C -3.150 171.663 174.900 -0.145 0.000 1.425 209 G CA -1.000 44.065 45.100 -0.057 0.000 0.807 209 G HN 0.272 nan 8.290 nan 0.000 0.482 210 P HA 0.395 nan 4.420 nan 0.000 0.281 210 P C -0.802 176.283 177.300 -0.358 0.000 1.252 210 P CA -0.100 62.651 63.100 -0.581 0.000 0.778 210 P CB 1.404 32.308 31.700 -1.327 0.000 0.895 211 R N 1.779 122.237 120.500 -0.070 0.000 2.740 211 R HA 0.507 4.845 4.340 -0.004 0.000 0.273 211 R C -0.893 175.538 176.300 0.219 0.000 0.998 211 R CA -1.252 54.860 56.100 0.020 0.000 0.900 211 R CB 1.869 32.166 30.300 -0.005 0.000 1.223 211 R HN 0.350 nan 8.270 nan 0.000 0.466 212 L N 3.187 124.494 121.223 0.140 0.000 2.260 212 L HA 0.206 4.544 4.340 -0.004 0.000 0.289 212 L C 1.170 178.054 176.870 0.025 0.000 1.057 212 L CA 0.234 55.143 54.840 0.115 0.000 0.811 212 L CB 0.502 42.586 42.059 0.043 0.000 1.184 212 L HN 0.642 nan 8.230 nan 0.000 0.429 213 H N 5.114 124.132 119.070 -0.086 0.000 2.299 213 H HA 0.022 4.576 4.556 -0.004 0.000 0.302 213 H C -0.308 175.023 175.328 0.005 0.000 1.078 213 H CA 1.802 57.763 56.048 -0.144 0.000 1.323 213 H CB 0.394 29.986 29.762 -0.283 0.000 1.381 213 H HN 0.805 nan 8.280 nan 0.000 0.498 214 H N -3.141 116.020 119.070 0.152 0.000 2.950 214 H HA 0.347 4.900 4.556 -0.004 0.000 0.307 214 H C -1.603 173.827 175.328 0.169 0.000 1.403 214 H CA -0.765 55.394 56.048 0.184 0.000 1.145 214 H CB 0.799 30.768 29.762 0.345 0.000 1.844 214 H HN -0.066 nan 8.280 nan 0.000 0.515 215 V N 0.704 120.797 119.914 0.299 0.000 2.513 215 V HA 0.684 4.802 4.120 -0.004 0.000 0.299 215 V C 0.224 176.359 176.094 0.067 0.000 1.035 215 V CA -0.384 62.003 62.300 0.146 0.000 0.889 215 V CB 1.120 33.026 31.823 0.139 0.000 0.988 215 V HN 0.989 nan 8.190 nan 0.000 0.440 216 A N 4.406 127.022 122.820 -0.340 0.000 2.318 216 A HA 0.910 5.228 4.320 -0.004 0.000 0.324 216 A C -1.137 176.123 177.584 -0.540 0.000 1.170 216 A CA -0.340 51.450 52.037 -0.412 0.000 0.810 216 A CB 0.684 19.093 19.000 -0.986 0.000 1.198 216 A HN 0.611 nan 8.150 nan 0.000 0.484 217 F N 0.883 120.787 119.950 -0.076 0.000 2.507 217 F HA 0.548 5.072 4.527 -0.005 0.000 0.327 217 F C 0.913 176.736 175.800 0.038 0.000 1.068 217 F CA -0.140 57.842 58.000 -0.029 0.000 0.965 217 F CB 2.405 41.413 39.000 0.013 0.000 1.192 217 F HN 0.482 nan 8.300 nan 0.000 0.476 218 S N 0.211 116.053 115.700 0.237 0.000 2.617 218 S HA 0.628 5.096 4.470 -0.004 0.000 0.283 218 S C -0.089 174.585 174.600 0.124 0.000 1.189 218 S CA -0.753 57.575 58.200 0.213 0.000 1.036 218 S CB 1.416 64.728 63.200 0.185 0.000 1.014 218 S HN 0.706 nan 8.310 nan 0.000 0.522 219 T N -1.282 113.321 114.554 0.082 0.000 2.927 219 T HA 0.486 4.834 4.350 -0.004 0.000 0.286 219 T C 0.530 175.228 174.700 -0.003 0.000 1.040 219 T CA -0.629 61.455 62.100 -0.027 0.000 1.010 219 T CB 0.728 69.577 68.868 -0.032 0.000 1.177 219 T HN 0.609 nan 8.240 nan 0.000 0.546 220 H N -0.118 119.004 119.070 0.087 0.000 2.333 220 H HA 0.236 4.789 4.556 -0.005 0.000 0.302 220 H C 0.708 176.038 175.328 0.002 0.000 1.075 220 H CA 0.953 57.056 56.048 0.092 0.000 1.348 220 H CB 0.349 30.205 29.762 0.155 0.000 1.393 220 H HN 0.574 nan 8.280 nan 0.000 0.509 221 E N -0.543 119.658 120.200 0.001 0.000 2.392 221 E HA 0.187 4.535 4.350 -0.004 0.000 0.269 221 E C 0.140 176.555 176.600 -0.308 0.000 0.924 221 E CA -0.652 55.642 56.400 -0.177 0.000 0.784 221 E CB 2.094 31.638 29.700 -0.261 0.000 1.292 221 E HN 0.098 nan 8.360 nan 0.000 0.447 222 K N 0.324 120.525 120.400 -0.332 0.000 2.097 222 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 222 K C 1.896 178.298 176.600 -0.329 0.000 1.049 222 K CA 1.810 57.783 56.287 -0.523 0.000 0.933 222 K CB -0.323 31.596 32.500 -0.969 0.000 0.717 222 K HN 0.523 nan 8.250 nan 0.000 0.442 223 H N 0.092 119.083 119.070 -0.130 0.000 2.489 223 H HA -0.013 4.540 4.556 -0.005 0.000 0.293 223 H C 1.222 176.550 175.328 -0.001 0.000 1.066 223 H CA 1.650 57.669 56.048 -0.049 0.000 1.305 223 H CB -0.547 29.198 29.762 -0.028 0.000 1.386 223 H HN 0.251 nan 8.280 nan 0.000 0.551 224 N N 0.437 118.940 118.700 -0.329 0.000 2.188 224 N HA -0.039 4.699 4.740 -0.004 0.000 0.184 224 N C 1.515 177.003 175.510 -0.037 0.000 1.018 224 N CA 1.518 54.490 53.050 -0.129 0.000 0.858 224 N CB -0.030 38.345 38.487 -0.187 0.000 0.989 224 N HN 0.333 nan 8.380 nan 0.000 0.426 225 I N 0.616 121.191 120.570 0.007 0.000 2.252 225 I HA -0.196 3.972 4.170 -0.004 0.000 0.245 225 I C 1.598 177.777 176.117 0.104 0.000 1.102 225 I CA 0.576 61.930 61.300 0.090 0.000 1.385 225 I CB -0.165 37.977 38.000 0.236 0.000 1.064 225 I HN 0.140 nan 8.210 nan 0.000 0.414 226 I N 0.724 121.378 120.570 0.139 0.000 2.151 226 I HA -0.326 3.842 4.170 -0.004 0.000 0.243 226 I C 2.619 178.776 176.117 0.066 0.000 1.080 226 I CA 1.697 63.069 61.300 0.121 0.000 1.339 226 I CB -1.428 36.646 38.000 0.124 0.000 1.039 226 I HN 0.353 nan 8.210 nan 0.000 0.409 227 Q N 1.358 121.191 119.800 0.056 0.000 2.135 227 Q HA -0.160 4.178 4.340 -0.004 0.000 0.204 227 Q C 2.114 178.109 176.000 -0.009 0.000 0.981 227 Q CA 1.689 57.507 55.803 0.026 0.000 0.856 227 Q CB -0.515 28.240 28.738 0.028 0.000 0.902 227 Q HN 0.571 nan 8.270 nan 0.000 0.425 228 I N -0.491 120.067 120.570 -0.020 0.000 2.163 228 I HA -0.373 3.795 4.170 -0.004 0.000 0.243 228 I C 2.304 178.404 176.117 -0.029 0.000 1.085 228 I CA 1.079 62.350 61.300 -0.049 0.000 1.347 228 I CB -0.448 37.515 38.000 -0.061 0.000 1.044 228 I HN 0.298 nan 8.210 nan 0.000 0.408 229 C N 0.582 119.881 119.300 -0.001 0.000 2.432 229 C HA -0.180 4.278 4.460 -0.004 0.000 0.277 229 C C 2.504 177.498 174.990 0.005 0.000 1.249 229 C CA 0.772 59.795 59.018 0.008 0.000 1.725 229 C CB -1.048 26.705 27.740 0.021 0.000 2.028 229 C HN 0.525 nan 8.230 nan 0.000 0.477 230 D N 0.542 120.947 120.400 0.009 0.000 2.123 230 D HA -0.155 4.482 4.640 -0.004 0.000 0.196 230 D C 2.132 178.428 176.300 -0.006 0.000 0.992 230 D CA 1.286 55.290 54.000 0.006 0.000 0.833 230 D CB -0.484 40.322 40.800 0.011 0.000 0.954 230 D HN 0.565 nan 8.370 nan 0.000 0.455 231 K N 0.105 120.493 120.400 -0.019 0.000 2.057 231 K HA -0.058 4.259 4.320 -0.004 0.000 0.206 231 K C 2.207 178.788 176.600 -0.031 0.000 1.050 231 K CA 0.745 57.012 56.287 -0.033 0.000 0.935 231 K CB -0.022 32.443 32.500 -0.058 0.000 0.715 231 K HN 0.047 nan 8.250 nan 0.000 0.439 232 M N -0.050 119.534 119.600 -0.027 0.000 2.159 232 M HA -0.087 4.391 4.480 -0.004 0.000 0.263 232 M C 2.232 178.532 176.300 0.001 0.000 1.063 232 M CA 1.712 57.005 55.300 -0.011 0.000 1.110 232 M CB -0.405 32.197 32.600 0.002 0.000 1.374 232 M HN 0.394 nan 8.290 nan 0.000 0.411 233 G N 0.051 108.852 108.800 0.002 0.000 2.418 233 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.217 233 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.217 233 G C 1.629 176.529 174.900 0.001 0.000 1.158 233 G CA 0.972 46.075 45.100 0.004 0.000 0.771 233 G HN 0.537 nan 8.290 nan 0.000 0.545 234 A N 0.493 123.310 122.820 -0.004 0.000 1.933 234 A HA 0.119 4.436 4.320 -0.004 0.000 0.218 234 A C 2.291 179.870 177.584 -0.007 0.000 1.175 234 A CA 1.097 53.130 52.037 -0.006 0.000 0.628 234 A CB -0.341 18.653 19.000 -0.010 0.000 0.814 234 A HN 0.358 nan 8.150 nan 0.000 0.444 235 L N -1.626 119.592 121.223 -0.009 0.000 2.599 235 L HA 0.052 4.389 4.340 -0.004 0.000 0.230 235 L C 0.478 177.349 176.870 0.001 0.000 1.141 235 L CA -0.138 54.698 54.840 -0.007 0.000 0.877 235 L CB -0.134 41.918 42.059 -0.012 0.000 1.009 235 L HN 0.303 nan 8.230 nan 0.000 0.447 236 R N 0.986 121.488 120.500 0.003 0.000 3.422 236 R HA -0.174 4.163 4.340 -0.004 0.000 0.267 236 R C 0.319 176.625 176.300 0.010 0.000 1.074 236 R CA 0.955 57.058 56.100 0.005 0.000 0.718 236 R CB -2.219 28.083 30.300 0.004 0.000 1.157 236 R HN 0.585 nan 8.270 nan 0.000 0.440 237 I N -2.969 117.610 120.570 0.015 0.000 3.569 237 I HA 0.157 4.325 4.170 -0.004 0.000 0.334 237 I C 1.448 177.583 176.117 0.030 0.000 1.570 237 I CA 0.034 61.349 61.300 0.025 0.000 1.082 237 I CB 0.941 38.968 38.000 0.044 0.000 1.323 237 I HN 0.025 nan 8.210 nan 0.000 0.489 238 S N 0.647 116.360 115.700 0.020 0.000 2.469 238 S HA -0.220 4.247 4.470 -0.004 0.000 0.238 238 S C 1.508 176.120 174.600 0.021 0.000 0.998 238 S CA 1.329 59.541 58.200 0.021 0.000 0.957 238 S CB -0.595 62.614 63.200 0.015 0.000 0.764 238 S HN 0.736 nan 8.310 nan 0.000 0.514 239 D N 1.365 121.774 120.400 0.015 0.000 2.348 239 D HA -0.109 4.528 4.640 -0.004 0.000 0.216 239 D C 1.533 177.841 176.300 0.013 0.000 0.970 239 D CA 0.385 54.390 54.000 0.008 0.000 0.889 239 D CB -0.321 40.478 40.800 -0.001 0.000 0.912 239 D HN 0.316 nan 8.370 nan 0.000 0.524 240 R N 0.324 120.840 120.500 0.027 0.000 2.310 240 R HA 0.274 4.612 4.340 -0.004 0.000 0.202 240 R C 0.614 176.960 176.300 0.076 0.000 0.933 240 R CA -0.278 55.845 56.100 0.039 0.000 1.054 240 R CB -0.099 30.231 30.300 0.051 0.000 0.985 240 R HN 0.309 nan 8.270 nan 0.000 0.489 241 I N 1.849 122.460 120.570 0.068 0.000 2.363 241 I HA -0.005 4.162 4.170 -0.004 0.000 0.292 241 I C 1.742 177.908 176.117 0.082 0.000 1.075 241 I CA 0.125 61.474 61.300 0.081 0.000 1.333 241 I CB 0.883 38.916 38.000 0.054 0.000 1.415 241 I HN 0.122 nan 8.210 nan 0.000 0.502 242 E N 6.816 127.093 120.200 0.129 0.000 2.060 242 E HA 0.012 4.359 4.350 -0.004 0.000 0.189 242 E C 0.742 177.422 176.600 0.132 0.000 0.974 242 E CA 0.538 57.015 56.400 0.127 0.000 0.808 242 E CB 0.562 30.363 29.700 0.169 0.000 0.768 242 E HN 0.565 nan 8.360 nan 0.000 0.453 243 R N -1.204 119.418 120.500 0.203 0.000 2.536 243 R HA 0.415 4.753 4.340 -0.004 0.000 0.269 243 R C -0.822 175.608 176.300 0.217 0.000 1.113 243 R CA 0.334 56.549 56.100 0.192 0.000 0.948 243 R CB 1.494 31.910 30.300 0.195 0.000 1.237 243 R HN 0.294 nan 8.270 nan 0.000 0.441 244 G N 3.309 112.145 108.800 0.060 0.000 2.466 244 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.316 244 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.316 244 G C -2.768 172.047 174.900 -0.142 0.000 1.270 244 G CA -0.576 44.425 45.100 -0.164 0.000 0.982 244 G HN 0.567 nan 8.290 nan 0.000 0.506 245 P HA 0.606 nan 4.420 nan 0.000 0.274 245 P C 0.393 177.166 177.300 -0.878 0.000 1.246 245 P CA 0.746 63.485 63.100 -0.601 0.000 0.795 245 P CB 1.422 32.889 31.700 -0.389 0.000 1.006 246 G N 0.058 107.762 108.800 -1.827 0.000 2.663 246 G HA2 0.534 4.491 3.960 -0.004 0.000 0.299 246 G HA3 0.534 4.491 3.960 -0.004 0.000 0.299 246 G C -1.571 172.128 174.900 -2.001 0.000 1.372 246 G CA -0.780 43.216 45.100 -1.841 0.000 0.781 246 G HN 0.583 nan 8.290 nan 0.000 0.491 247 R N 0.187 119.627 120.500 -1.767 0.000 2.338 247 R HA 0.477 4.815 4.340 -0.004 0.000 0.317 247 R C -0.412 175.671 176.300 -0.362 0.000 0.968 247 R CA -0.613 54.990 56.100 -0.829 0.000 0.849 247 R CB 0.036 29.925 30.300 -0.686 0.000 1.128 247 R HN 0.541 nan 8.270 nan 0.000 0.448 248 H N 2.180 121.203 119.070 -0.079 0.000 2.707 248 H HA 0.140 4.693 4.556 -0.005 0.000 0.359 248 H C 0.978 176.131 175.328 -0.291 0.000 1.113 248 H CA 0.909 56.827 56.048 -0.216 0.000 1.422 248 H CB 1.580 31.182 29.762 -0.267 0.000 1.443 248 H HN 0.888 nan 8.280 nan 0.000 0.591 249 G N 2.184 110.839 108.800 -0.243 0.000 2.551 249 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.214 249 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.214 249 G C 0.171 174.652 174.900 -0.697 0.000 1.250 249 G CA -0.019 44.790 45.100 -0.485 0.000 0.825 249 G HN 0.458 nan 8.290 nan 0.000 0.549 250 V N 2.106 121.319 119.914 -1.169 0.000 2.509 250 V HA 0.260 4.378 4.120 -0.004 0.000 0.297 250 V C 1.406 177.098 176.094 -0.670 0.000 1.014 250 V CA 1.581 63.278 62.300 -1.005 0.000 1.127 250 V CB 0.334 31.252 31.823 -1.509 0.000 0.925 250 V HN 1.360 nan 8.190 nan 0.000 0.480 251 S N 3.321 118.813 115.700 -0.347 0.000 1.762 251 S HA -0.299 4.169 4.470 -0.004 0.000 0.244 251 S C 1.017 175.641 174.600 0.040 0.000 0.965 251 S CA 1.279 59.389 58.200 -0.151 0.000 1.348 251 S CB -1.752 61.328 63.200 -0.199 0.000 1.653 251 S HN 1.871 nan 8.310 nan 0.000 0.536 252 N N 1.053 119.725 118.700 -0.045 0.000 2.778 252 N HA -0.169 4.568 4.740 -0.004 0.000 0.249 252 N C -0.022 175.454 175.510 -0.056 0.000 1.069 252 N CA 2.120 55.123 53.050 -0.079 0.000 0.831 252 N CB -1.662 36.820 38.487 -0.009 0.000 1.142 252 N HN 1.915 nan 8.380 nan 0.000 0.573 253 A N -0.152 122.627 122.820 -0.069 0.000 2.340 253 A HA 0.513 4.830 4.320 -0.004 0.000 0.268 253 A C 0.070 177.608 177.584 -0.077 0.000 1.100 253 A CA -0.398 51.516 52.037 -0.205 0.000 0.803 253 A CB 0.140 18.638 19.000 -0.837 0.000 1.043 253 A HN 0.310 nan 8.150 nan 0.000 0.488 254 F N 2.380 122.202 119.950 -0.214 0.000 2.429 254 F HA 0.492 5.016 4.527 -0.005 0.000 0.348 254 F C -0.018 175.664 175.800 -0.197 0.000 1.109 254 F CA 0.600 58.472 58.000 -0.214 0.000 1.232 254 F CB 0.439 39.358 39.000 -0.134 0.000 1.157 254 F HN 0.616 nan 8.300 nan 0.000 0.564 255 Y N 4.320 124.158 120.300 -0.770 0.000 2.655 255 Y HA 0.775 5.321 4.550 -0.006 0.000 0.336 255 Y C -2.339 173.218 175.900 -0.573 0.000 1.154 255 Y CA -1.891 55.867 58.100 -0.570 0.000 1.055 255 Y CB 1.216 39.230 38.460 -0.745 0.000 1.295 255 Y HN 0.679 nan 8.280 nan 0.000 0.465 256 L N 1.777 122.839 121.223 -0.268 0.000 2.545 256 L HA 0.602 4.939 4.340 -0.004 0.000 0.258 256 L C -2.456 174.275 176.870 -0.232 0.000 0.942 256 L CA -0.876 53.837 54.840 -0.212 0.000 0.855 256 L CB 2.050 44.031 42.059 -0.129 0.000 1.374 256 L HN 0.708 nan 8.230 nan 0.000 0.411 257 Y N 5.307 125.727 120.300 0.200 0.000 2.341 257 Y HA 0.752 5.299 4.550 -0.005 0.000 0.338 257 Y C 0.242 176.239 175.900 0.161 0.000 0.965 257 Y CA -0.588 57.639 58.100 0.211 0.000 1.108 257 Y CB 1.590 40.233 38.460 0.306 0.000 1.180 257 Y HN 0.604 nan 8.280 nan 0.000 0.458 258 I N 0.572 121.322 120.570 0.299 0.000 3.108 258 I HA 0.754 4.921 4.170 -0.004 0.000 0.312 258 I C -1.597 174.646 176.117 0.211 0.000 1.095 258 I CA -1.402 60.041 61.300 0.239 0.000 1.000 258 I CB 2.582 40.730 38.000 0.247 0.000 1.229 258 I HN 0.390 nan 8.210 nan 0.000 0.454 259 L N 2.781 124.066 121.223 0.103 0.000 2.356 259 L HA 0.436 4.774 4.340 -0.004 0.000 0.277 259 L C -0.594 176.022 176.870 -0.423 0.000 0.996 259 L CA -0.777 54.024 54.840 -0.065 0.000 0.822 259 L CB 1.633 43.650 42.059 -0.070 0.000 1.256 259 L HN 0.713 nan 8.230 nan 0.000 0.413 260 D N 3.477 123.525 120.400 -0.586 0.000 2.414 260 D HA 0.179 4.817 4.640 -0.004 0.000 0.251 260 D C -2.064 173.833 176.300 -0.672 0.000 1.252 260 D CA -1.942 51.322 54.000 -1.227 0.000 0.999 260 D CB 0.626 41.005 40.800 -0.700 0.000 1.093 260 D HN 0.132 nan 8.370 nan 0.000 0.515 261 P HA -0.081 nan 4.420 nan 0.000 0.218 261 P C 0.218 177.390 177.300 -0.214 0.000 1.146 261 P CA 1.227 64.160 63.100 -0.278 0.000 0.813 261 P CB 0.146 31.753 31.700 -0.156 0.000 0.778 262 D N -1.929 118.327 120.400 -0.240 0.000 2.368 262 D HA 0.092 4.729 4.640 -0.004 0.000 0.218 262 D C 0.137 176.197 176.300 -0.399 0.000 1.112 262 D CA -0.015 53.801 54.000 -0.305 0.000 0.834 262 D CB -0.335 40.245 40.800 -0.367 0.000 0.953 262 D HN -0.019 nan 8.370 nan 0.000 0.505 263 N N 0.481 119.001 118.700 -0.301 0.000 2.828 263 N HA -0.170 4.567 4.740 -0.004 0.000 0.248 263 N C -0.430 174.974 175.510 -0.177 0.000 1.044 263 N CA 0.528 53.441 53.050 -0.228 0.000 0.851 263 N CB -1.280 37.097 38.487 -0.184 0.000 1.136 263 N HN 0.385 nan 8.380 nan 0.000 0.572 264 H N 0.796 119.827 119.070 -0.064 0.000 2.964 264 H HA 0.091 4.644 4.556 -0.004 0.000 0.328 264 H C 1.095 176.440 175.328 0.027 0.000 1.030 264 H CA 0.310 56.357 56.048 -0.002 0.000 1.445 264 H CB 0.428 30.232 29.762 0.070 0.000 1.449 264 H HN 0.214 nan 8.280 nan 0.000 0.581 265 R N 3.749 124.352 120.500 0.172 0.000 2.308 265 R HA 0.230 4.567 4.340 -0.004 0.000 0.305 265 R C -0.705 175.789 176.300 0.322 0.000 1.053 265 R CA -0.574 55.638 56.100 0.187 0.000 0.957 265 R CB 0.292 30.641 30.300 0.082 0.000 1.022 265 R HN 0.401 nan 8.270 nan 0.000 0.461 266 I N 3.443 124.223 120.570 0.350 0.000 2.433 266 I HA 0.274 4.441 4.170 -0.004 0.000 0.292 266 I C -0.058 176.256 176.117 0.327 0.000 1.001 266 I CA -0.563 60.974 61.300 0.394 0.000 1.119 266 I CB 1.655 39.923 38.000 0.447 0.000 1.289 266 I HN 0.725 nan 8.210 nan 0.000 0.438 267 E N 5.914 126.269 120.200 0.259 0.000 2.204 267 E HA 0.521 4.868 4.350 -0.004 0.000 0.276 267 E C -1.207 175.460 176.600 0.112 0.000 0.974 267 E CA -0.679 55.744 56.400 0.038 0.000 0.815 267 E CB 1.582 31.227 29.700 -0.091 0.000 1.119 267 E HN 0.312 nan 8.360 nan 0.000 0.393 268 I N 3.946 124.552 120.570 0.061 0.000 2.412 268 I HA 0.352 4.520 4.170 -0.004 0.000 0.296 268 I C -0.721 175.515 176.117 0.200 0.000 0.987 268 I CA -0.693 60.691 61.300 0.139 0.000 1.180 268 I CB 0.773 38.822 38.000 0.081 0.000 1.340 268 I HN 0.602 nan 8.210 nan 0.000 0.455 269 Y N 3.569 123.926 120.300 0.095 0.000 2.513 269 Y HA 0.592 5.140 4.550 -0.004 0.000 0.340 269 Y C -0.673 175.319 175.900 0.154 0.000 1.055 269 Y CA -0.299 57.893 58.100 0.153 0.000 1.020 269 Y CB 2.173 40.748 38.460 0.192 0.000 1.301 269 Y HN 0.692 nan 8.280 nan 0.000 0.453 270 T N 4.567 119.087 114.554 -0.058 0.000 2.942 270 T HA 0.306 4.653 4.350 -0.004 0.000 0.327 270 T C -1.554 173.089 174.700 -0.095 0.000 1.360 270 T CA -0.281 61.822 62.100 0.005 0.000 1.055 270 T CB 1.358 70.269 68.868 0.070 0.000 1.261 270 T HN 0.819 nan 8.240 nan 0.000 0.485 271 Q N 1.469 121.267 119.800 -0.004 0.000 2.470 271 Q HA -0.138 4.200 4.340 -0.004 0.000 0.290 271 Q C -0.456 175.547 176.000 0.003 0.000 1.353 271 Q CA 0.993 56.810 55.803 0.022 0.000 0.787 271 Q CB -1.213 27.543 28.738 0.029 0.000 1.158 271 Q HN 0.856 nan 8.270 nan 0.000 0.426 272 D N -0.165 120.229 120.400 -0.010 0.000 2.440 272 D HA 0.319 4.956 4.640 -0.004 0.000 0.269 272 D C 0.326 176.687 176.300 0.102 0.000 1.249 272 D CA -0.011 54.006 54.000 0.028 0.000 1.055 272 D CB 0.279 41.087 40.800 0.012 0.000 1.104 272 D HN 0.256 nan 8.370 nan 0.000 0.561 273 Y N -3.542 116.799 120.300 0.068 0.000 2.621 273 Y HA 0.505 5.053 4.550 -0.004 0.000 0.334 273 Y C -0.658 175.299 175.900 0.096 0.000 1.074 273 Y CA -1.970 56.177 58.100 0.078 0.000 1.149 273 Y CB 0.381 38.869 38.460 0.046 0.000 1.302 273 Y HN 0.397 nan 8.280 nan 0.000 0.501 274 Y N 1.564 121.968 120.300 0.174 0.000 2.377 274 Y HA 0.369 4.916 4.550 -0.005 0.000 0.330 274 Y C 0.761 176.703 175.900 0.070 0.000 1.108 274 Y CA 0.411 58.548 58.100 0.061 0.000 1.308 274 Y CB 1.297 39.801 38.460 0.073 0.000 1.216 274 Y HN 0.854 nan 8.280 nan 0.000 0.518 275 T N 0.398 114.489 114.554 -0.771 0.000 3.170 275 T HA 0.206 4.554 4.350 -0.004 0.000 0.288 275 T C 1.458 175.667 174.700 -0.819 0.000 0.992 275 T CA 0.173 61.869 62.100 -0.673 0.000 0.909 275 T CB -0.024 68.407 68.868 -0.727 0.000 1.133 275 T HN 0.759 nan 8.240 nan 0.000 0.530 276 G N 1.250 109.179 108.800 -1.451 0.000 2.509 276 G HA2 0.014 3.971 3.960 -0.004 0.000 0.218 276 G HA3 0.014 3.971 3.960 -0.004 0.000 0.218 276 G C 0.134 174.931 174.900 -0.173 0.000 1.124 276 G CA 0.049 44.771 45.100 -0.629 0.000 0.776 276 G HN 0.455 nan 8.290 nan 0.000 0.547 277 D N 0.308 120.619 120.400 -0.149 0.000 2.345 277 D HA 0.214 4.851 4.640 -0.004 0.000 0.247 277 D C -0.950 175.378 176.300 0.046 0.000 1.108 277 D CA -1.940 52.103 54.000 0.072 0.000 0.894 277 D CB 1.759 42.647 40.800 0.147 0.000 1.203 277 D HN 0.036 nan 8.370 nan 0.000 0.430 278 P HA -0.108 nan 4.420 nan 0.000 0.223 278 P C 0.216 177.545 177.300 0.048 0.000 1.151 278 P CA 0.910 64.038 63.100 0.047 0.000 0.787 278 P CB 0.313 32.033 31.700 0.035 0.000 0.788 279 D N -1.443 118.987 120.400 0.050 0.000 2.427 279 D HA 0.007 4.645 4.640 -0.004 0.000 0.224 279 D C 0.193 176.524 176.300 0.052 0.000 1.157 279 D CA -0.929 53.099 54.000 0.047 0.000 0.828 279 D CB -1.586 39.238 40.800 0.041 0.000 0.974 279 D HN -0.037 nan 8.370 nan 0.000 0.498 280 N N 2.108 120.841 118.700 0.056 0.000 2.301 280 N HA -0.010 4.728 4.740 -0.004 0.000 0.267 280 N C -2.358 173.191 175.510 0.064 0.000 1.304 280 N CA -0.580 52.504 53.050 0.057 0.000 0.851 280 N CB 0.417 38.927 38.487 0.039 0.000 1.070 280 N HN -0.030 nan 8.380 nan 0.000 0.483 281 P HA 0.065 nan 4.420 nan 0.000 0.267 281 P C -0.635 176.698 177.300 0.055 0.000 1.209 281 P CA -0.217 62.905 63.100 0.037 0.000 0.763 281 P CB 0.460 32.164 31.700 0.007 0.000 0.816 282 T N 1.264 115.853 114.554 0.058 0.000 2.904 282 T HA 0.594 4.942 4.350 -0.004 0.000 0.290 282 T C 0.105 174.836 174.700 0.052 0.000 1.018 282 T CA -0.609 61.538 62.100 0.079 0.000 1.075 282 T CB 0.398 69.317 68.868 0.084 0.000 0.986 282 T HN 0.159 nan 8.240 nan 0.000 0.523 283 I N 1.828 122.443 120.570 0.075 0.000 2.466 283 I HA 0.324 4.491 4.170 -0.004 0.000 0.289 283 I C -0.129 176.038 176.117 0.083 0.000 1.026 283 I CA -0.772 60.538 61.300 0.018 0.000 1.078 283 I CB 2.332 40.346 38.000 0.023 0.000 1.249 283 I HN 0.678 nan 8.210 nan 0.000 0.429 284 T N 4.505 119.066 114.554 0.012 0.000 2.779 284 T HA 0.425 4.772 4.350 -0.004 0.000 0.280 284 T C -1.065 173.664 174.700 0.049 0.000 0.987 284 T CA -0.385 61.785 62.100 0.117 0.000 0.966 284 T CB 0.661 69.592 68.868 0.105 0.000 0.933 284 T HN 0.268 nan 8.240 nan 0.000 0.442 285 W N 2.342 123.676 121.300 0.056 0.000 2.570 285 W HA 0.449 5.105 4.660 -0.007 0.000 0.337 285 W C 0.665 177.232 176.519 0.079 0.000 1.067 285 W CA -0.918 56.463 57.345 0.060 0.000 1.229 285 W CB 0.641 30.108 29.460 0.013 0.000 1.355 285 W HN 0.480 nan 8.180 nan 0.000 0.555 286 N N 1.340 120.234 118.700 0.324 0.000 2.520 286 N HA -0.007 4.731 4.740 -0.004 0.000 0.273 286 N C 0.802 176.365 175.510 0.088 0.000 1.155 286 N CA -0.005 53.193 53.050 0.245 0.000 0.967 286 N CB 1.766 40.469 38.487 0.360 0.000 1.092 286 N HN 0.492 nan 8.380 nan 0.000 0.457 287 V N 4.292 124.145 119.914 -0.102 0.000 2.568 287 V HA -0.177 3.940 4.120 -0.004 0.000 0.253 287 V C 1.494 177.238 176.094 -0.584 0.000 1.072 287 V CA 1.653 63.679 62.300 -0.456 0.000 1.084 287 V CB -0.804 30.445 31.823 -0.956 0.000 0.676 287 V HN 0.686 nan 8.190 nan 0.000 0.469 288 H N -1.117 117.784 119.070 -0.281 0.000 2.539 288 H HA 0.157 4.710 4.556 -0.004 0.000 0.267 288 H C 0.545 175.326 175.328 -0.912 0.000 0.982 288 H CA 0.309 56.033 56.048 -0.540 0.000 1.146 288 H CB 0.014 29.402 29.762 -0.623 0.000 1.382 288 H HN 0.436 nan 8.280 nan 0.000 0.577 289 D N 1.403 121.364 120.400 -0.731 0.000 2.338 289 D HA -0.079 4.559 4.640 -0.004 0.000 0.255 289 D C 0.985 177.003 176.300 -0.469 0.000 1.237 289 D CA -0.051 53.358 54.000 -0.984 0.000 0.883 289 D CB 0.391 41.116 40.800 -0.125 0.000 1.087 289 D HN 0.080 nan 8.370 nan 0.000 0.485 290 N N 2.850 121.279 118.700 -0.451 0.000 2.571 290 N HA -0.078 4.659 4.740 -0.004 0.000 0.189 290 N C 0.809 176.275 175.510 -0.073 0.000 1.154 290 N CA 0.702 53.649 53.050 -0.172 0.000 0.907 290 N CB 0.213 38.687 38.487 -0.022 0.000 0.977 290 N HN 0.470 nan 8.380 nan 0.000 0.449 291 Q N -0.811 118.977 119.800 -0.020 0.000 2.247 291 Q HA 0.099 4.437 4.340 -0.004 0.000 0.204 291 Q C 1.480 177.533 176.000 0.088 0.000 0.872 291 Q CA -0.220 55.633 55.803 0.084 0.000 0.951 291 Q CB 0.487 29.263 28.738 0.064 0.000 1.099 291 Q HN 0.483 nan 8.270 nan 0.000 0.501 292 R N 0.236 120.673 120.500 -0.106 0.000 2.093 292 R HA 0.010 4.347 4.340 -0.004 0.000 0.224 292 R C 1.626 177.543 176.300 -0.638 0.000 1.101 292 R CA 0.837 56.591 56.100 -0.577 0.000 0.979 292 R CB 0.085 30.213 30.300 -0.286 0.000 0.877 292 R HN 0.049 nan 8.270 nan 0.000 0.441 293 R N -0.056 120.237 120.500 -0.345 0.000 2.121 293 R HA 0.099 4.436 4.340 -0.004 0.000 0.206 293 R C -0.224 175.957 176.300 -0.199 0.000 1.094 293 R CA 0.665 56.572 56.100 -0.321 0.000 1.055 293 R CB 0.250 30.347 30.300 -0.338 0.000 0.964 293 R HN 0.157 nan 8.270 nan 0.000 0.473 294 D N -0.315 120.002 120.400 -0.138 0.000 2.440 294 D HA 0.026 4.663 4.640 -0.004 0.000 0.239 294 D C 0.285 176.582 176.300 -0.004 0.000 1.084 294 D CA -0.436 53.524 54.000 -0.068 0.000 0.843 294 D CB 0.693 41.471 40.800 -0.036 0.000 1.097 294 D HN 0.154 nan 8.370 nan 0.000 0.531 295 W N 4.438 125.571 121.300 -0.279 0.000 2.364 295 W HA -0.130 4.533 4.660 0.005 0.000 0.281 295 W C -0.002 176.571 176.519 0.091 0.000 1.219 295 W CA 0.255 57.524 57.345 -0.125 0.000 1.220 295 W CB 0.139 29.496 29.460 -0.171 0.000 1.127 295 W HN 0.614 nan 8.180 nan 0.000 0.556 296 W N 0.157 121.512 121.300 0.090 0.000 3.290 296 W HA 0.286 4.942 4.660 -0.007 0.000 0.287 296 W C 1.826 178.326 176.519 -0.032 0.000 1.288 296 W CA 0.595 57.927 57.345 -0.022 0.000 1.725 296 W CB -1.316 28.162 29.460 0.031 0.000 1.103 296 W HN 0.204 nan 8.180 nan 0.000 0.670 297 G N 0.955 109.839 108.800 0.140 0.000 2.159 297 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.256 297 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.256 297 G C 0.379 175.311 174.900 0.055 0.000 0.977 297 G CA -0.084 45.062 45.100 0.078 0.000 0.652 297 G HN 0.150 nan 8.290 nan 0.000 0.531 298 N N 1.930 120.687 118.700 0.096 0.000 2.479 298 N HA 0.339 5.076 4.740 -0.004 0.000 0.257 298 N C -1.998 173.514 175.510 0.003 0.000 1.232 298 N CA -0.722 52.371 53.050 0.072 0.000 0.920 298 N CB 0.872 39.430 38.487 0.118 0.000 1.105 298 N HN 0.242 nan 8.380 nan 0.000 0.444 299 P HA 0.053 nan 4.420 nan 0.000 0.271 299 P C -0.453 176.810 177.300 -0.061 0.000 1.218 299 P CA -0.233 62.847 63.100 -0.033 0.000 0.780 299 P CB 0.682 32.389 31.700 0.011 0.000 0.901 300 V N 4.048 123.914 119.914 -0.079 0.000 2.455 300 V HA 0.041 4.158 4.120 -0.004 0.000 0.273 300 V C 1.062 177.102 176.094 -0.091 0.000 1.045 300 V CA -0.556 61.635 62.300 -0.181 0.000 0.976 300 V CB 0.811 32.445 31.823 -0.315 0.000 0.993 300 V HN 0.454 nan 8.190 nan 0.000 0.475 301 V N 5.013 124.868 119.914 -0.098 0.000 2.673 301 V HA 0.172 4.289 4.120 -0.004 0.000 0.303 301 V C -1.239 174.883 176.094 0.048 0.000 1.046 301 V CA -0.720 61.567 62.300 -0.022 0.000 1.126 301 V CB 0.447 32.262 31.823 -0.013 0.000 0.934 301 V HN 0.681 nan 8.190 nan 0.000 0.487 302 P HA -0.142 nan 4.420 nan 0.000 0.216 302 P C 2.000 179.400 177.300 0.167 0.000 1.150 302 P CA 2.095 65.304 63.100 0.182 0.000 0.837 302 P CB -0.072 31.701 31.700 0.123 0.000 0.786 303 S N -2.412 113.344 115.700 0.093 0.000 2.419 303 S HA -0.207 4.261 4.470 -0.004 0.000 0.235 303 S C 1.930 176.555 174.600 0.043 0.000 1.019 303 S CA 0.605 58.837 58.200 0.054 0.000 0.982 303 S CB -1.766 61.444 63.200 0.018 0.000 0.789 303 S HN 0.204 nan 8.310 nan 0.000 0.490 304 W N 1.215 122.437 121.300 -0.130 0.000 2.374 304 W HA -0.037 4.622 4.660 -0.002 0.000 0.288 304 W C 1.496 177.977 176.519 -0.064 0.000 1.218 304 W CA 1.157 58.384 57.345 -0.197 0.000 1.245 304 W CB -0.249 28.957 29.460 -0.423 0.000 1.126 304 W HN 0.327 nan 8.180 nan 0.000 0.545 305 Y N -1.135 119.328 120.300 0.272 0.000 2.490 305 Y HA -0.013 4.534 4.550 -0.005 0.000 0.285 305 Y C 2.720 178.658 175.900 0.063 0.000 1.117 305 Y CA 1.668 59.877 58.100 0.182 0.000 1.262 305 Y CB -0.892 37.672 38.460 0.174 0.000 1.043 305 Y HN -0.003 nan 8.280 nan 0.000 0.553 306 T N -3.734 110.919 114.554 0.164 0.000 3.000 306 T HA 0.120 4.467 4.350 -0.004 0.000 0.248 306 T C 0.439 175.134 174.700 -0.008 0.000 1.034 306 T CA 0.057 62.203 62.100 0.078 0.000 1.060 306 T CB 0.126 69.037 68.868 0.072 0.000 0.983 306 T HN -0.156 nan 8.240 nan 0.000 0.482 307 E N 1.685 121.842 120.200 -0.071 0.000 2.216 307 E HA 0.780 5.128 4.350 -0.004 0.000 0.279 307 E C -0.579 175.873 176.600 -0.246 0.000 0.997 307 E CA -0.491 55.831 56.400 -0.129 0.000 0.817 307 E CB 1.754 31.380 29.700 -0.123 0.000 1.096 307 E HN 0.589 nan 8.360 nan 0.000 0.393 308 A N 1.620 124.327 122.820 -0.189 0.000 2.601 308 A HA 0.539 4.856 4.320 -0.004 0.000 0.291 308 A C -0.761 176.766 177.584 -0.094 0.000 1.075 308 A CA -0.715 51.199 52.037 -0.205 0.000 0.671 308 A CB 1.216 20.114 19.000 -0.170 0.000 1.277 308 A HN 0.396 nan 8.150 nan 0.000 0.417 309 S N 0.960 116.639 115.700 -0.034 0.000 2.565 309 S HA 0.334 4.801 4.470 -0.004 0.000 0.274 309 S C 0.154 174.759 174.600 0.008 0.000 1.309 309 S CA -0.435 57.788 58.200 0.038 0.000 1.043 309 S CB 0.591 63.910 63.200 0.198 0.000 0.939 309 S HN 0.556 nan 8.310 nan 0.000 0.504 310 K N 1.296 121.693 120.400 -0.005 0.000 2.494 310 K HA 0.198 4.516 4.320 -0.004 0.000 0.273 310 K C 0.115 176.692 176.600 -0.040 0.000 0.970 310 K CA -0.194 56.071 56.287 -0.037 0.000 0.963 310 K CB 0.181 32.659 32.500 -0.037 0.000 0.913 310 K HN 0.453 nan 8.250 nan 0.000 0.502 311 V N -0.058 119.796 119.914 -0.099 0.000 2.960 311 V HA 0.584 4.702 4.120 -0.004 0.000 0.315 311 V C -0.703 175.320 176.094 -0.118 0.000 1.087 311 V CA -1.142 61.089 62.300 -0.115 0.000 0.982 311 V CB 1.360 33.073 31.823 -0.185 0.000 1.039 311 V HN 0.562 nan 8.190 nan 0.000 0.437 312 L N 2.581 123.744 121.223 -0.101 0.000 2.334 312 L HA 0.611 4.949 4.340 -0.004 0.000 0.272 312 L C -0.083 176.728 176.870 -0.098 0.000 1.020 312 L CA -0.774 54.013 54.840 -0.088 0.000 0.812 312 L CB 1.737 43.756 42.059 -0.066 0.000 1.264 312 L HN 0.989 nan 8.230 nan 0.000 0.439 313 D N 0.813 121.162 120.400 -0.085 0.000 2.478 313 D HA 0.155 4.792 4.640 -0.004 0.000 0.269 313 D C 0.830 177.094 176.300 -0.060 0.000 1.232 313 D CA -0.456 53.498 54.000 -0.078 0.000 1.059 313 D CB 0.660 41.419 40.800 -0.069 0.000 1.104 313 D HN 0.359 nan 8.370 nan 0.000 0.566 314 L N -0.795 120.401 121.223 -0.045 0.000 2.551 314 L HA -0.004 4.334 4.340 -0.004 0.000 0.228 314 L C 0.855 177.728 176.870 0.005 0.000 1.153 314 L CA 0.756 55.582 54.840 -0.024 0.000 0.851 314 L CB -0.324 41.735 42.059 -0.000 0.000 0.959 314 L HN 0.315 nan 8.230 nan 0.000 0.451 315 D N -0.076 120.321 120.400 -0.005 0.000 2.339 315 D HA 0.097 4.735 4.640 -0.004 0.000 0.217 315 D C 1.622 177.920 176.300 -0.003 0.000 1.050 315 D CA 0.918 54.920 54.000 0.003 0.000 0.856 315 D CB 0.803 41.602 40.800 -0.002 0.000 0.922 315 D HN 0.311 nan 8.370 nan 0.000 0.518 316 G N 1.194 109.985 108.800 -0.014 0.000 2.157 316 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.248 316 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.248 316 G C 0.166 175.051 174.900 -0.026 0.000 0.979 316 G CA -0.368 44.721 45.100 -0.018 0.000 0.650 316 G HN 0.205 nan 8.290 nan 0.000 0.529 317 N N -0.034 118.647 118.700 -0.032 0.000 2.487 317 N HA 0.480 5.217 4.740 -0.004 0.000 0.292 317 N C 0.459 175.938 175.510 -0.052 0.000 1.108 317 N CA -0.403 52.625 53.050 -0.037 0.000 0.956 317 N CB 1.968 40.435 38.487 -0.034 0.000 1.176 317 N HN 0.046 nan 8.380 nan 0.000 0.484 318 V N 2.218 122.101 119.914 -0.053 0.000 2.585 318 V HA -0.051 4.066 4.120 -0.004 0.000 0.296 318 V C 0.898 176.943 176.094 -0.083 0.000 1.035 318 V CA -0.044 62.216 62.300 -0.067 0.000 1.084 318 V CB 0.258 32.046 31.823 -0.058 0.000 0.953 318 V HN 0.449 nan 8.190 nan 0.000 0.483 319 Q N 3.211 122.943 119.800 -0.113 0.000 2.337 319 Q HA 0.101 4.439 4.340 -0.004 0.000 0.270 319 Q C 0.414 176.341 176.000 -0.122 0.000 1.002 319 Q CA 0.096 55.819 55.803 -0.135 0.000 0.888 319 Q CB 0.737 29.353 28.738 -0.203 0.000 1.222 319 Q HN 0.835 nan 8.270 nan 0.000 0.400 320 E N 2.358 122.495 120.200 -0.105 0.000 2.452 320 E HA -0.031 4.316 4.350 -0.004 0.000 0.261 320 E C -0.769 175.768 176.600 -0.106 0.000 0.987 320 E CA -0.226 56.120 56.400 -0.091 0.000 0.926 320 E CB 0.472 30.127 29.700 -0.075 0.000 0.934 320 E HN 0.333 nan 8.360 nan 0.000 0.452 321 I N 5.489 126.006 120.570 -0.088 0.000 2.371 321 I HA 0.155 4.323 4.170 -0.004 0.000 0.290 321 I C 0.008 176.085 176.117 -0.068 0.000 1.028 321 I CA 0.094 61.343 61.300 -0.085 0.000 1.345 321 I CB 0.905 38.864 38.000 -0.069 0.000 1.407 321 I HN 0.441 nan 8.210 nan 0.000 0.501 322 I N 6.424 126.952 120.570 -0.070 0.000 2.359 322 I HA 0.241 4.408 4.170 -0.004 0.000 0.294 322 I C 0.292 176.386 176.117 -0.038 0.000 0.987 322 I CA -0.621 60.647 61.300 -0.053 0.000 1.225 322 I CB 0.749 38.715 38.000 -0.057 0.000 1.366 322 I HN 0.506 nan 8.210 nan 0.000 0.466 323 E N 5.647 125.829 120.200 -0.029 0.000 2.338 323 E HA 0.177 4.524 4.350 -0.004 0.000 0.272 323 E C -0.155 176.435 176.600 -0.017 0.000 1.029 323 E CA -0.597 55.791 56.400 -0.019 0.000 0.872 323 E CB 1.157 30.848 29.700 -0.015 0.000 1.015 323 E HN 0.395 nan 8.360 nan 0.000 0.417 324 R N 1.414 121.908 120.500 -0.011 0.000 2.491 324 R HA 0.006 4.343 4.340 -0.004 0.000 0.283 324 R C 0.859 177.152 176.300 -0.012 0.000 1.072 324 R CA 0.512 56.605 56.100 -0.012 0.000 1.048 324 R CB 0.464 30.761 30.300 -0.006 0.000 0.983 324 R HN 0.642 nan 8.270 nan 0.000 0.450 325 T N -0.918 113.625 114.554 -0.018 0.000 2.990 325 T HA 0.101 4.448 4.350 -0.004 0.000 0.249 325 T C 0.307 174.996 174.700 -0.020 0.000 1.039 325 T CA -0.333 61.758 62.100 -0.014 0.000 1.036 325 T CB 0.200 69.059 68.868 -0.014 0.000 0.994 325 T HN 0.458 nan 8.240 nan 0.000 0.489 326 D N 2.709 123.085 120.400 -0.041 0.000 2.354 326 D HA 0.213 4.850 4.640 -0.004 0.000 0.238 326 D C -0.035 176.235 176.300 -0.050 0.000 1.250 326 D CA -0.062 53.895 54.000 -0.071 0.000 0.911 326 D CB 0.276 40.993 40.800 -0.140 0.000 1.163 326 D HN 0.229 nan 8.370 nan 0.000 0.456 327 D N -0.448 119.922 120.400 -0.049 0.000 2.419 327 D HA 0.004 4.641 4.640 -0.004 0.000 0.236 327 D C 0.082 176.461 176.300 0.133 0.000 1.165 327 D CA 0.331 54.371 54.000 0.066 0.000 0.882 327 D CB 0.448 41.348 40.800 0.167 0.000 1.201 327 D HN 0.044 nan 8.370 nan 0.000 0.443 328 S N 0.692 116.476 115.700 0.139 0.000 2.452 328 S HA 0.048 4.516 4.470 -0.004 0.000 0.284 328 S C 1.096 175.728 174.600 0.054 0.000 1.171 328 S CA -0.605 57.650 58.200 0.092 0.000 1.064 328 S CB 0.982 64.193 63.200 0.019 0.000 0.967 328 S HN 0.436 nan 8.310 nan 0.000 0.484 329 E N 3.956 124.163 120.200 0.012 0.000 2.097 329 E HA -0.198 4.150 4.350 -0.004 0.000 0.196 329 E C 1.783 178.024 176.600 -0.597 0.000 1.000 329 E CA 1.602 57.788 56.400 -0.358 0.000 0.804 329 E CB -0.170 29.348 29.700 -0.305 0.000 0.740 329 E HN 0.858 nan 8.360 nan 0.000 0.454 330 L N 0.789 121.562 121.223 -0.749 0.000 1.989 330 L HA -0.230 4.107 4.340 -0.004 0.000 0.211 330 L C 2.312 179.043 176.870 -0.232 0.000 1.071 330 L CA 1.692 56.165 54.840 -0.612 0.000 0.749 330 L CB -0.219 41.658 42.059 -0.302 0.000 0.890 330 L HN 0.154 nan 8.230 nan 0.000 0.431 331 E N -0.257 119.867 120.200 -0.127 0.000 2.072 331 E HA -0.176 4.172 4.350 -0.004 0.000 0.191 331 E C 2.162 178.765 176.600 0.006 0.000 0.985 331 E CA 1.757 58.144 56.400 -0.022 0.000 0.801 331 E CB -0.442 29.270 29.700 0.020 0.000 0.750 331 E HN 0.643 nan 8.360 nan 0.000 0.452 332 V N -0.516 119.381 119.914 -0.028 0.000 3.217 332 V HA -0.022 4.095 4.120 -0.004 0.000 0.264 332 V C 1.985 178.081 176.094 0.003 0.000 1.135 332 V CA 1.789 64.118 62.300 0.048 0.000 1.142 332 V CB -0.605 31.244 31.823 0.043 0.000 0.754 332 V HN 0.252 nan 8.190 nan 0.000 0.484 333 T N -0.722 113.759 114.554 -0.122 0.000 3.056 333 T HA 0.261 4.609 4.350 -0.004 0.000 0.243 333 T C 1.563 176.253 174.700 -0.017 0.000 0.995 333 T CA 0.994 63.022 62.100 -0.120 0.000 1.091 333 T CB -0.001 68.735 68.868 -0.220 0.000 0.990 333 T HN 0.662 nan 8.240 nan 0.000 0.464 334 I N -0.855 119.711 120.570 -0.006 0.000 4.240 334 I HA 0.584 4.751 4.170 -0.004 0.000 0.331 334 I C 1.005 177.162 176.117 0.068 0.000 1.381 334 I CA -0.915 60.414 61.300 0.049 0.000 1.136 334 I CB 0.059 38.101 38.000 0.070 0.000 1.137 334 I HN 0.208 nan 8.210 nan 0.000 0.411 335 G N 0.872 109.705 108.800 0.055 0.000 2.651 335 G HA2 0.401 4.359 3.960 -0.004 0.000 0.260 335 G HA3 0.401 4.359 3.960 -0.004 0.000 0.260 335 G C 1.051 176.008 174.900 0.095 0.000 1.216 335 G CA 0.144 45.285 45.100 0.068 0.000 0.913 335 G HN 0.295 nan 8.290 nan 0.000 0.535 336 A N -0.583 122.290 122.820 0.088 0.000 1.986 336 A HA -0.071 4.247 4.320 -0.004 0.000 0.220 336 A C 1.620 179.274 177.584 0.115 0.000 1.171 336 A CA 2.062 54.156 52.037 0.096 0.000 0.640 336 A CB -0.124 18.922 19.000 0.077 0.000 0.811 336 A HN 0.466 nan 8.150 nan 0.000 0.451 337 D N -0.886 119.586 120.400 0.120 0.000 2.424 337 D HA 0.263 4.901 4.640 -0.004 0.000 0.220 337 D C 0.739 177.161 176.300 0.204 0.000 1.150 337 D CA 0.494 54.582 54.000 0.145 0.000 0.831 337 D CB 0.160 41.032 40.800 0.119 0.000 0.981 337 D HN 0.370 nan 8.370 nan 0.000 0.500 338 G N 0.568 109.486 108.800 0.198 0.000 2.528 338 G HA2 0.515 4.472 3.960 -0.004 0.000 0.289 338 G HA3 0.515 4.472 3.960 -0.004 0.000 0.289 338 G C -0.541 174.557 174.900 0.330 0.000 1.192 338 G CA -0.448 44.789 45.100 0.228 0.000 0.921 338 G HN 0.103 nan 8.290 nan 0.000 0.512 339 F N -0.741 119.280 119.950 0.119 0.000 2.693 339 F HA 0.777 5.300 4.527 -0.007 0.000 0.309 339 F C -0.505 175.361 175.800 0.110 0.000 1.129 339 F CA -1.076 56.925 58.000 0.001 0.000 0.948 339 F CB 1.596 40.504 39.000 -0.153 0.000 1.315 339 F HN 0.801 nan 8.300 nan 0.000 0.447 340 S N 1.608 117.286 115.700 -0.035 0.000 2.588 340 S HA 0.884 5.351 4.470 -0.004 0.000 0.275 340 S C -1.363 173.312 174.600 0.125 0.000 1.130 340 S CA -0.744 57.381 58.200 -0.125 0.000 0.855 340 S CB 1.905 65.058 63.200 -0.078 0.000 1.116 340 S HN 1.343 nan 8.310 nan 0.000 0.472 341 F N -1.135 118.881 119.950 0.110 0.000 2.593 341 F HA 0.804 5.327 4.527 -0.007 0.000 0.320 341 F C 0.879 176.738 175.800 0.099 0.000 1.060 341 F CA -0.958 57.104 58.000 0.104 0.000 0.940 341 F CB 1.087 40.178 39.000 0.151 0.000 1.268 341 F HN 0.492 nan 8.300 nan 0.000 0.475 342 T N -0.248 114.489 114.554 0.305 0.000 2.901 342 T HA 0.195 4.542 4.350 -0.004 0.000 0.252 342 T C 0.497 175.412 174.700 0.359 0.000 1.035 342 T CA 0.701 62.938 62.100 0.229 0.000 1.142 342 T CB -0.130 68.811 68.868 0.122 0.000 0.869 342 T HN 0.452 nan 8.240 nan 0.000 0.442 343 R N 0.991 121.692 120.500 0.335 0.000 2.437 343 R HA 0.676 5.014 4.340 -0.004 0.000 0.310 343 R C -0.700 175.593 176.300 -0.012 0.000 0.955 343 R CA -0.577 55.643 56.100 0.200 0.000 0.851 343 R CB 1.492 31.836 30.300 0.073 0.000 1.161 343 R HN 0.248 nan 8.270 nan 0.000 0.446 344 A N 1.595 124.210 122.820 -0.343 0.000 2.546 344 A HA 0.376 4.693 4.320 -0.004 0.000 0.243 344 A C 1.348 178.675 177.584 -0.427 0.000 1.063 344 A CA 1.017 52.470 52.037 -0.972 0.000 0.757 344 A CB -0.409 18.175 19.000 -0.693 0.000 0.991 344 A HN 1.009 nan 8.150 nan 0.000 0.503 345 G N 1.582 110.152 108.800 -0.384 0.000 2.184 345 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.264 345 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.264 345 G C 0.005 174.850 174.900 -0.091 0.000 0.975 345 G CA 0.562 45.559 45.100 -0.172 0.000 0.642 345 G HN 1.069 nan 8.290 nan 0.000 0.536 346 D N -0.193 120.168 120.400 -0.066 0.000 2.233 346 D HA 0.550 5.188 4.640 -0.004 0.000 0.240 346 D C 1.166 177.479 176.300 0.023 0.000 1.074 346 D CA -0.654 53.337 54.000 -0.015 0.000 0.838 346 D CB 1.409 42.208 40.800 -0.003 0.000 1.124 346 D HN 0.032 nan 8.370 nan 0.000 0.475 347 E N 1.966 122.175 120.200 0.015 0.000 2.152 347 E HA -0.071 4.277 4.350 -0.004 0.000 0.192 347 E C -0.349 176.257 176.600 0.010 0.000 0.983 347 E CA 0.667 57.090 56.400 0.038 0.000 0.818 347 E CB 0.080 29.785 29.700 0.007 0.000 0.758 347 E HN 0.480 nan 8.360 nan 0.000 0.467 348 D N -0.187 120.208 120.400 -0.009 0.000 2.417 348 D HA 0.231 4.868 4.640 -0.004 0.000 0.250 348 D C 0.856 177.124 176.300 -0.053 0.000 1.166 348 D CA 1.209 55.192 54.000 -0.028 0.000 0.881 348 D CB 0.758 41.549 40.800 -0.015 0.000 1.164 348 D HN 0.341 nan 8.370 nan 0.000 0.467 349 G N 1.824 110.549 108.800 -0.125 0.000 2.143 349 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.248 349 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.248 349 G C 0.455 175.110 174.900 -0.409 0.000 0.991 349 G CA 0.338 45.313 45.100 -0.208 0.000 0.689 349 G HN 0.493 nan 8.290 nan 0.000 0.522 350 S N -0.902 114.566 115.700 -0.386 0.000 2.687 350 S HA 0.804 5.271 4.470 -0.004 0.000 0.283 350 S C -0.693 173.462 174.600 -0.742 0.000 1.170 350 S CA -0.362 57.608 58.200 -0.382 0.000 1.008 350 S CB 0.975 64.171 63.200 -0.008 0.000 1.026 350 S HN 0.339 nan 8.310 nan 0.000 0.541 351 Y N 0.846 121.115 120.300 -0.051 0.000 2.406 351 Y HA 0.428 4.981 4.550 0.005 0.000 0.340 351 Y C 0.120 175.911 175.900 -0.181 0.000 0.975 351 Y CA -0.770 57.313 58.100 -0.027 0.000 1.056 351 Y CB 1.238 39.708 38.460 0.017 0.000 1.210 351 Y HN 0.584 nan 8.280 nan 0.000 0.448 352 H N 1.522 120.754 119.070 0.269 0.000 2.658 352 H HA 0.402 4.952 4.556 -0.009 0.000 0.337 352 H C 0.765 176.201 175.328 0.181 0.000 1.009 352 H CA -0.333 55.848 56.048 0.222 0.000 1.231 352 H CB 1.938 31.774 29.762 0.124 0.000 1.508 352 H HN 0.960 nan 8.280 nan 0.000 0.517 353 G N 3.259 112.215 108.800 0.261 0.000 2.155 353 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.257 353 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.257 353 G C 0.124 175.117 174.900 0.155 0.000 0.983 353 G CA 0.899 46.110 45.100 0.186 0.000 0.676 353 G HN 0.787 nan 8.290 nan 0.000 0.528 354 Q N -1.969 117.931 119.800 0.166 0.000 2.738 354 Q HA 0.790 5.127 4.340 -0.004 0.000 0.301 354 Q C -0.203 175.860 176.000 0.106 0.000 0.901 354 Q CA -0.479 55.405 55.803 0.134 0.000 0.756 354 Q CB 0.594 29.413 28.738 0.135 0.000 1.463 354 Q HN 1.349 nan 8.270 nan 0.000 0.432 355 A N 0.990 123.845 122.820 0.057 0.000 2.246 355 A HA 0.668 4.985 4.320 -0.004 0.000 0.291 355 A C 0.206 177.613 177.584 -0.294 0.000 1.103 355 A CA 0.035 52.048 52.037 -0.041 0.000 0.844 355 A CB 0.435 19.454 19.000 0.033 0.000 1.136 355 A HN 0.846 nan 8.150 nan 0.000 0.500 356 S N -0.273 115.080 115.700 -0.577 0.000 2.608 356 S HA 0.384 4.852 4.470 -0.004 0.000 0.261 356 S C 0.025 174.363 174.600 -0.437 0.000 1.314 356 S CA 0.117 57.616 58.200 -1.169 0.000 0.992 356 S CB 0.405 63.112 63.200 -0.822 0.000 0.935 356 S HN 0.747 nan 8.310 nan 0.000 0.564 357 K N -0.485 119.711 120.400 -0.339 0.000 3.407 357 K HA -0.182 4.135 4.320 -0.004 0.000 0.312 357 K C 0.920 177.320 176.600 -0.333 0.000 1.302 357 K CA 1.219 57.422 56.287 -0.141 0.000 0.931 357 K CB -2.368 30.140 32.500 0.014 0.000 1.257 357 K HN 1.937 nan 8.250 nan 0.000 0.454 358 G N -0.623 108.006 108.800 -0.286 0.000 2.163 358 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.213 358 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.213 358 G C -0.103 174.557 174.900 -0.399 0.000 0.991 358 G CA 0.025 44.929 45.100 -0.328 0.000 0.653 358 G HN 0.142 nan 8.290 nan 0.000 0.518 359 F N 0.821 120.760 119.950 -0.019 0.000 2.397 359 F HA 0.736 5.262 4.527 -0.002 0.000 0.331 359 F C 0.653 176.456 175.800 0.005 0.000 1.090 359 F CA -0.806 57.190 58.000 -0.006 0.000 1.065 359 F CB 1.614 40.603 39.000 -0.017 0.000 1.184 359 F HN 0.050 nan 8.300 nan 0.000 0.499 360 K N 1.613 122.162 120.400 0.250 0.000 2.185 360 K HA 0.624 4.942 4.320 -0.004 0.000 0.240 360 K C -0.935 175.746 176.600 0.135 0.000 0.983 360 K CA -0.761 55.620 56.287 0.157 0.000 0.873 360 K CB 1.109 33.683 32.500 0.123 0.000 1.118 360 K HN 0.572 nan 8.250 nan 0.000 0.441 361 L N 2.446 123.728 121.223 0.099 0.000 2.455 361 L HA 0.165 4.503 4.340 -0.004 0.000 0.272 361 L C 1.052 177.961 176.870 0.063 0.000 1.174 361 L CA -0.243 54.642 54.840 0.075 0.000 0.869 361 L CB 0.575 42.678 42.059 0.074 0.000 1.130 361 L HN 0.794 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.826 108.800 0.044 0.000 5.446 362 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 362 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 362 G CA 0.000 45.121 45.100 0.036 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925