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 1q0o_1_A 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 QASKGF 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 0.000 176.591 176.600 -0.014 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 I N 4.645 125.213 120.570 -0.003 0.000 2.325 5 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 5 I C -2.035 174.083 176.117 0.001 0.000 1.019 5 I CA -2.026 59.266 61.300 -0.013 0.000 1.302 5 I CB 0.780 38.776 38.000 -0.007 0.000 1.401 5 I HN 0.357 nan 8.210 nan 0.000 0.485 6 P HA 0.078 nan 4.420 nan 0.000 0.271 6 P C -0.806 176.467 177.300 -0.046 0.000 1.218 6 P CA -0.574 62.504 63.100 -0.037 0.000 0.780 6 P CB 0.564 32.228 31.700 -0.059 0.000 0.901 7 K N 3.876 124.256 120.400 -0.034 0.000 2.276 7 K HA 0.318 4.638 4.320 -0.000 0.000 0.285 7 K C -2.233 174.307 176.600 -0.101 0.000 1.062 7 K CA -1.719 54.548 56.287 -0.033 0.000 0.918 7 K CB -0.234 32.270 32.500 0.008 0.000 1.055 7 K HN 0.293 nan 8.250 nan 0.000 0.477 8 P HA -0.042 nan 4.420 nan 0.000 0.270 8 P C 0.350 177.578 177.300 -0.121 0.000 1.223 8 P CA -0.541 62.388 63.100 -0.285 0.000 0.785 8 P CB 0.891 32.164 31.700 -0.711 0.000 0.923 9 V N 0.502 120.360 119.914 -0.094 0.000 2.649 9 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 9 V C 1.155 177.243 176.094 -0.010 0.000 1.054 9 V CA 1.248 63.525 62.300 -0.038 0.000 1.073 9 V CB -1.080 30.722 31.823 -0.035 0.000 0.699 9 V HN 0.666 nan 8.190 nan 0.000 0.463 10 A N 2.708 125.514 122.820 -0.023 0.000 2.540 10 A HA 0.284 4.603 4.320 -0.000 0.000 0.239 10 A C -1.897 175.770 177.584 0.139 0.000 1.061 10 A CA -0.578 51.483 52.037 0.040 0.000 0.758 10 A CB -0.537 18.480 19.000 0.030 0.000 0.991 10 A HN 0.326 nan 8.150 nan 0.000 0.502 11 P HA 0.322 nan 4.420 nan 0.000 0.276 11 P C -0.177 177.137 177.300 0.023 0.000 1.230 11 P CA 0.089 63.224 63.100 0.059 0.000 0.776 11 P CB 0.972 32.673 31.700 0.003 0.000 0.888 12 A N 6.092 128.844 122.820 -0.112 0.000 2.407 12 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 12 A C -1.833 175.530 177.584 -0.368 0.000 1.082 12 A CA -1.222 50.500 52.037 -0.526 0.000 0.785 12 A CB -1.038 17.632 19.000 -0.551 0.000 1.020 12 A HN 0.469 nan 8.150 nan 0.000 0.489 13 P HA 0.086 nan 4.420 nan 0.000 0.274 13 P C -0.930 176.228 177.300 -0.238 0.000 1.231 13 P CA -0.227 62.698 63.100 -0.292 0.000 0.790 13 P CB 0.688 32.170 31.700 -0.364 0.000 0.951 14 D N 2.631 122.937 120.400 -0.157 0.000 2.422 14 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 14 D C -0.018 176.215 176.300 -0.111 0.000 1.190 14 D CA -0.317 53.601 54.000 -0.137 0.000 0.905 14 D CB -0.640 40.103 40.800 -0.096 0.000 1.034 14 D HN 0.207 nan 8.370 nan 0.000 0.507 15 I N 4.446 124.918 120.570 -0.163 0.000 2.496 15 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 15 I C 1.672 177.707 176.117 -0.136 0.000 1.080 15 I CA -0.418 60.809 61.300 -0.122 0.000 1.404 15 I CB 1.402 39.254 38.000 -0.247 0.000 1.403 15 I HN 0.302 nan 8.210 nan 0.000 0.539 16 L N 6.095 127.289 121.223 -0.048 0.000 2.130 16 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 16 L C 0.648 177.503 176.870 -0.024 0.000 1.075 16 L CA 0.688 55.508 54.840 -0.032 0.000 0.768 16 L CB -0.087 41.973 42.059 0.003 0.000 0.933 16 L HN 0.711 nan 8.230 nan 0.000 0.451 17 R N -1.777 118.737 120.500 0.024 0.000 2.829 17 R HA 0.297 4.637 4.340 -0.000 0.000 0.284 17 R C -0.963 175.411 176.300 0.124 0.000 1.006 17 R CA -0.876 55.256 56.100 0.053 0.000 0.844 17 R CB 0.213 30.511 30.300 -0.002 0.000 1.309 17 R HN 0.034 nan 8.270 nan 0.000 0.494 18 C N -0.354 118.948 119.300 0.003 0.000 2.652 18 C HA 0.818 5.278 4.460 -0.000 0.000 0.412 18 C C 1.294 176.123 174.990 -0.269 0.000 1.294 18 C CA 0.250 59.069 59.018 -0.332 0.000 2.127 18 C CB 0.431 27.610 27.740 -0.935 0.000 2.691 18 C HN 0.934 nan 8.230 nan 0.000 0.615 19 A N 1.958 124.672 122.820 -0.176 0.000 2.009 19 A HA 0.592 4.912 4.320 -0.000 0.000 0.197 19 A C 0.270 177.948 177.584 0.157 0.000 1.471 19 A CA 0.626 52.683 52.037 0.034 0.000 0.973 19 A CB 0.097 19.266 19.000 0.281 0.000 1.020 19 A HN 1.620 nan 8.150 nan 0.000 0.476 20 Y N -3.469 116.860 120.300 0.047 0.000 2.741 20 Y HA 0.701 5.251 4.550 -0.000 0.000 0.339 20 Y C -0.958 175.004 175.900 0.103 0.000 1.226 20 Y CA -1.224 56.928 58.100 0.086 0.000 1.072 20 Y CB 0.432 38.981 38.460 0.148 0.000 1.331 20 Y HN 0.477 nan 8.280 nan 0.000 0.453 21 A N 1.343 124.266 122.820 0.172 0.000 2.435 21 A HA 0.651 4.971 4.320 -0.000 0.000 0.304 21 A C -1.561 176.046 177.584 0.039 0.000 1.064 21 A CA -0.647 51.302 52.037 -0.146 0.000 0.727 21 A CB 1.798 20.703 19.000 -0.158 0.000 1.284 21 A HN 0.841 nan 8.150 nan 0.000 0.415 22 E N 2.390 122.534 120.200 -0.093 0.000 2.129 22 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 22 E C -1.657 174.841 176.600 -0.170 0.000 0.900 22 E CA -0.390 55.966 56.400 -0.072 0.000 0.755 22 E CB 0.777 30.473 29.700 -0.008 0.000 1.117 22 E HN 0.601 nan 8.360 nan 0.000 0.410 23 L N 4.367 125.471 121.223 -0.199 0.000 2.322 23 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 23 L C -0.427 176.366 176.870 -0.127 0.000 1.014 23 L CA -1.256 53.440 54.840 -0.241 0.000 0.815 23 L CB 1.897 43.720 42.059 -0.393 0.000 1.247 23 L HN 0.401 nan 8.230 nan 0.000 0.421 24 V N 3.718 123.604 119.914 -0.046 0.000 2.583 24 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 24 V C 0.140 176.301 176.094 0.113 0.000 1.051 24 V CA -0.415 61.893 62.300 0.013 0.000 1.010 24 V CB 1.673 33.503 31.823 0.012 0.000 0.988 24 V HN 0.550 nan 8.190 nan 0.000 0.478 25 V N 1.650 121.603 119.914 0.065 0.000 3.040 25 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 25 V C 0.667 176.777 176.094 0.027 0.000 1.115 25 V CA 0.127 62.474 62.300 0.077 0.000 0.998 25 V CB 1.581 33.455 31.823 0.085 0.000 1.042 25 V HN 0.837 nan 8.190 nan 0.000 0.433 26 T N -2.549 112.010 114.554 0.007 0.000 3.035 26 T HA 0.129 4.479 4.350 -0.000 0.000 0.259 26 T C 0.388 175.087 174.700 -0.001 0.000 1.078 26 T CA 1.268 63.364 62.100 -0.006 0.000 1.132 26 T CB -0.079 68.774 68.868 -0.025 0.000 0.900 26 T HN 0.831 nan 8.240 nan 0.000 0.480 27 D N 0.250 120.654 120.400 0.006 0.000 2.421 27 D HA 0.278 4.918 4.640 -0.000 0.000 0.254 27 D C 0.649 176.964 176.300 0.026 0.000 1.238 27 D CA -0.686 53.320 54.000 0.010 0.000 0.919 27 D CB 1.363 42.165 40.800 0.003 0.000 1.152 27 D HN -0.017 nan 8.370 nan 0.000 0.552 28 L N 3.898 125.134 121.223 0.023 0.000 2.079 28 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 28 L C 2.177 179.071 176.870 0.041 0.000 1.081 28 L CA 2.323 57.180 54.840 0.029 0.000 0.752 28 L CB -0.443 41.625 42.059 0.015 0.000 0.896 28 L HN 0.558 nan 8.230 nan 0.000 0.433 29 A N -1.378 121.461 122.820 0.031 0.000 1.930 29 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 29 A C 2.368 179.982 177.584 0.051 0.000 1.175 29 A CA 1.618 53.675 52.037 0.034 0.000 0.627 29 A CB -0.383 18.629 19.000 0.020 0.000 0.815 29 A HN 0.413 nan 8.150 nan 0.000 0.443 30 K N -0.224 120.206 120.400 0.049 0.000 2.057 30 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 30 K C 2.335 179.001 176.600 0.111 0.000 1.050 30 K CA 1.400 57.721 56.287 0.058 0.000 0.935 30 K CB -0.145 32.372 32.500 0.028 0.000 0.715 30 K HN 0.424 nan 8.250 nan 0.000 0.439 31 S N 0.704 116.485 115.700 0.135 0.000 2.383 31 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 31 S C 1.849 176.656 174.600 0.345 0.000 1.026 31 S CA 1.007 59.368 58.200 0.268 0.000 0.981 31 S CB -0.130 63.213 63.200 0.239 0.000 0.818 31 S HN 0.298 nan 8.310 nan 0.000 0.472 32 R N 1.639 122.255 120.500 0.192 0.000 2.081 32 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 32 R C 2.128 178.507 176.300 0.132 0.000 1.131 32 R CA 1.719 57.909 56.100 0.150 0.000 0.960 32 R CB -0.378 29.965 30.300 0.072 0.000 0.856 32 R HN 0.372 nan 8.270 nan 0.000 0.436 33 N N -0.182 118.585 118.700 0.110 0.000 2.166 33 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 33 N C 1.489 177.037 175.510 0.064 0.000 1.019 33 N CA 1.415 54.506 53.050 0.069 0.000 0.856 33 N CB -0.266 38.258 38.487 0.062 0.000 0.993 33 N HN 0.255 nan 8.380 nan 0.000 0.426 34 F N -0.286 119.633 119.950 -0.051 0.000 2.098 34 F HA -0.030 4.497 4.527 0.000 0.000 0.294 34 F C 1.523 177.172 175.800 -0.252 0.000 1.107 34 F CA 1.349 59.242 58.000 -0.179 0.000 1.234 34 F CB -0.556 38.280 39.000 -0.273 0.000 1.002 34 F HN 0.044 nan 8.300 nan 0.000 0.472 35 Y N -0.573 119.736 120.300 0.016 0.000 2.220 35 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 35 Y C 2.363 178.147 175.900 -0.193 0.000 1.129 35 Y CA 1.656 59.686 58.100 -0.116 0.000 1.161 35 Y CB -0.812 37.662 38.460 0.023 0.000 0.997 35 Y HN -0.097 nan 8.280 nan 0.000 0.522 36 V N -0.598 119.325 119.914 0.015 0.000 2.374 36 V HA -0.147 3.973 4.120 -0.000 0.000 0.241 36 V C 1.701 177.723 176.094 -0.120 0.000 1.034 36 V CA 1.657 63.915 62.300 -0.070 0.000 1.037 36 V CB -0.430 31.374 31.823 -0.031 0.000 0.682 36 V HN 0.280 nan 8.190 nan 0.000 0.463 37 D N 0.397 120.742 120.400 -0.092 0.000 2.103 37 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 37 D C 2.158 178.365 176.300 -0.155 0.000 0.978 37 D CA 1.344 55.284 54.000 -0.101 0.000 0.829 37 D CB -0.025 40.740 40.800 -0.058 0.000 0.981 37 D HN 0.304 nan 8.370 nan 0.000 0.464 38 V N 1.309 121.087 119.914 -0.226 0.000 2.273 38 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 38 V C 2.575 178.455 176.094 -0.356 0.000 1.035 38 V CA 0.964 63.085 62.300 -0.298 0.000 1.013 38 V CB -0.402 31.174 31.823 -0.412 0.000 0.652 38 V HN 0.134 nan 8.190 nan 0.000 0.452 39 L N 0.335 121.271 121.223 -0.478 0.000 2.313 39 L HA 0.217 4.557 4.340 -0.000 0.000 0.214 39 L C 1.794 178.465 176.870 -0.331 0.000 1.119 39 L CA 1.035 55.620 54.840 -0.424 0.000 0.809 39 L CB -0.765 40.986 42.059 -0.513 0.000 0.933 39 L HN 0.652 nan 8.230 nan 0.000 0.449 40 G N 0.842 109.462 108.800 -0.299 0.000 2.147 40 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 40 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 40 G C 0.238 174.858 174.900 -0.467 0.000 1.005 40 G CA -0.175 44.730 45.100 -0.326 0.000 0.713 40 G HN 0.213 nan 8.290 nan 0.000 0.515 41 L N 1.053 122.060 121.223 -0.361 0.000 2.483 41 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 41 L C 0.962 177.590 176.870 -0.402 0.000 1.220 41 L CA -0.481 54.160 54.840 -0.331 0.000 0.833 41 L CB 0.362 42.308 42.059 -0.189 0.000 1.102 41 L HN 0.224 nan 8.230 nan 0.000 0.490 42 H N 1.804 120.873 119.070 -0.001 0.000 2.489 42 H HA 0.211 4.767 4.556 0.000 0.000 0.322 42 H C -0.495 174.837 175.328 0.008 0.000 1.091 42 H CA -0.713 55.344 56.048 0.015 0.000 1.291 42 H CB 1.544 31.328 29.762 0.036 0.000 1.436 42 H HN 0.214 nan 8.280 nan 0.000 0.480 43 V N 3.322 123.288 119.914 0.087 0.000 2.470 43 V HA -0.062 4.057 4.120 -0.000 0.000 0.276 43 V C 1.063 177.189 176.094 0.053 0.000 1.040 43 V CA 0.352 62.686 62.300 0.056 0.000 1.008 43 V CB 1.156 32.994 31.823 0.025 0.000 0.990 43 V HN 0.847 nan 8.190 nan 0.000 0.477 44 S N 3.390 119.112 115.700 0.036 0.000 2.456 44 S HA 0.178 4.648 4.470 -0.000 0.000 0.224 44 S C -0.129 174.511 174.600 0.066 0.000 1.035 44 S CA 0.440 58.608 58.200 -0.054 0.000 0.940 44 S CB 0.136 63.133 63.200 -0.337 0.000 0.799 44 S HN 0.769 nan 8.310 nan 0.000 0.508 45 Y N 0.982 121.268 120.300 -0.024 0.000 2.638 45 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 45 Y C -2.065 173.882 175.900 0.078 0.000 1.182 45 Y CA -1.017 57.068 58.100 -0.025 0.000 1.102 45 Y CB 0.722 39.092 38.460 -0.151 0.000 1.343 45 Y HN 0.184 nan 8.280 nan 0.000 0.463 46 E N 2.985 122.706 120.200 -0.799 0.000 2.375 46 E HA 0.582 4.932 4.350 -0.000 0.000 0.280 46 E C -2.175 174.087 176.600 -0.564 0.000 0.972 46 E CA -0.856 55.282 56.400 -0.437 0.000 0.782 46 E CB 2.922 32.523 29.700 -0.165 0.000 1.229 46 E HN 0.545 nan 8.360 nan 0.000 0.439 47 D N 0.640 120.901 120.400 -0.232 0.000 2.895 47 D HA 0.093 4.733 4.640 -0.000 0.000 0.320 47 D C 0.599 176.880 176.300 -0.032 0.000 1.249 47 D CA -0.582 53.342 54.000 -0.127 0.000 0.997 47 D CB 0.067 40.852 40.800 -0.024 0.000 1.430 47 D HN 0.426 nan 8.370 nan 0.000 0.558 48 E N -0.181 120.016 120.200 -0.004 0.000 2.478 48 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 48 E C 0.088 176.699 176.600 0.019 0.000 1.046 48 E CA 0.722 57.125 56.400 0.005 0.000 0.870 48 E CB -0.447 29.257 29.700 0.006 0.000 0.818 48 E HN 0.417 nan 8.360 nan 0.000 0.527 49 N N 0.091 118.815 118.700 0.040 0.000 2.332 49 N HA 0.079 4.819 4.740 -0.000 0.000 0.190 49 N C 0.094 175.630 175.510 0.043 0.000 1.117 49 N CA 0.215 53.291 53.050 0.043 0.000 0.883 49 N CB 0.859 39.379 38.487 0.055 0.000 1.089 49 N HN 0.207 nan 8.380 nan 0.000 0.480 50 Q N 0.080 119.927 119.800 0.078 0.000 2.462 50 Q HA 0.570 4.910 4.340 -0.000 0.000 0.285 50 Q C -1.233 174.825 176.000 0.097 0.000 1.035 50 Q CA -0.497 55.343 55.803 0.062 0.000 0.799 50 Q CB 3.039 31.845 28.738 0.113 0.000 1.452 50 Q HN -0.017 nan 8.270 nan 0.000 0.404 51 I N 1.509 122.073 120.570 -0.010 0.000 2.499 51 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 51 I C -1.498 174.580 176.117 -0.066 0.000 1.048 51 I CA -0.816 60.505 61.300 0.035 0.000 1.062 51 I CB 1.256 39.241 38.000 -0.026 0.000 1.238 51 I HN 0.514 nan 8.210 nan 0.000 0.426 52 Y N 6.495 126.769 120.300 -0.043 0.000 2.353 52 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 52 Y C -0.228 175.639 175.900 -0.055 0.000 0.972 52 Y CA -0.556 57.493 58.100 -0.084 0.000 1.157 52 Y CB 1.185 39.642 38.460 -0.006 0.000 1.157 52 Y HN 0.300 nan 8.280 nan 0.000 0.495 53 L N 5.120 126.367 121.223 0.040 0.000 2.334 53 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 53 L C -0.310 176.628 176.870 0.113 0.000 1.013 53 L CA -1.068 53.804 54.840 0.053 0.000 0.816 53 L CB 2.105 44.156 42.059 -0.013 0.000 1.278 53 L HN 0.598 nan 8.230 nan 0.000 0.431 54 R N 0.333 120.901 120.500 0.114 0.000 2.795 54 R HA 0.742 5.082 4.340 -0.000 0.000 0.275 54 R C -0.835 175.577 176.300 0.187 0.000 0.981 54 R CA -0.706 55.478 56.100 0.140 0.000 0.917 54 R CB 1.806 32.150 30.300 0.073 0.000 1.202 54 R HN 0.635 nan 8.270 nan 0.000 0.469 55 S N 1.053 116.881 115.700 0.214 0.000 2.669 55 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 55 S C 0.694 175.467 174.600 0.289 0.000 1.225 55 S CA -0.797 57.554 58.200 0.252 0.000 0.991 55 S CB 0.441 63.816 63.200 0.291 0.000 0.987 55 S HN 0.591 nan 8.310 nan 0.000 0.552 56 F N 1.465 121.499 119.950 0.141 0.000 2.115 56 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 56 F C 2.138 177.975 175.800 0.063 0.000 1.092 56 F CA 2.021 60.058 58.000 0.062 0.000 1.245 56 F CB -0.331 38.731 39.000 0.103 0.000 0.995 56 F HN 0.751 nan 8.300 nan 0.000 0.481 57 E N -0.657 119.651 120.200 0.180 0.000 2.474 57 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 57 E C 0.203 176.848 176.600 0.076 0.000 1.039 57 E CA -0.162 56.300 56.400 0.104 0.000 0.881 57 E CB 0.082 29.899 29.700 0.194 0.000 0.970 57 E HN 0.211 nan 8.360 nan 0.000 0.486 58 E N 0.458 120.698 120.200 0.067 0.000 2.354 58 E HA 0.014 4.364 4.350 -0.000 0.000 0.269 58 E C 0.063 176.688 176.600 0.042 0.000 1.036 58 E CA -0.132 56.289 56.400 0.035 0.000 0.876 58 E CB 0.416 30.120 29.700 0.007 0.000 1.009 58 E HN 0.136 nan 8.360 nan 0.000 0.416 59 F N 4.191 124.069 119.950 -0.120 0.000 2.712 59 F HA 0.322 4.849 4.527 0.000 0.000 0.297 59 F C 0.642 176.325 175.800 -0.194 0.000 1.114 59 F CA -0.643 57.252 58.000 -0.174 0.000 1.305 59 F CB -0.530 38.320 39.000 -0.251 0.000 1.086 59 F HN 0.384 nan 8.300 nan 0.000 0.599 60 I N -0.375 119.685 120.570 -0.851 0.000 3.138 60 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 60 I C 2.051 178.021 176.117 -0.244 0.000 1.148 60 I CA -0.335 60.621 61.300 -0.573 0.000 1.315 60 I CB 0.263 37.939 38.000 -0.540 0.000 1.426 60 I HN 0.145 nan 8.210 nan 0.000 0.615 61 H N 2.046 120.945 119.070 -0.285 0.000 2.353 61 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 61 H C -0.133 175.140 175.328 -0.093 0.000 1.103 61 H CA 2.094 58.034 56.048 -0.180 0.000 1.293 61 H CB 0.151 29.809 29.762 -0.173 0.000 1.372 61 H HN 0.810 nan 8.280 nan 0.000 0.501 62 H N -3.196 115.844 119.070 -0.050 0.000 3.037 62 H HA 0.139 4.695 4.556 -0.000 0.000 0.336 62 H C -0.753 174.573 175.328 -0.004 0.000 1.323 62 H CA -0.581 55.434 56.048 -0.055 0.000 1.159 62 H CB 0.425 30.179 29.762 -0.014 0.000 1.882 62 H HN 0.034 nan 8.280 nan 0.000 0.535 63 N N -0.144 118.696 118.700 0.233 0.000 2.197 63 N HA 0.211 4.951 4.740 -0.000 0.000 0.201 63 N C -0.711 175.007 175.510 0.346 0.000 1.148 63 N CA 0.007 53.222 53.050 0.275 0.000 0.883 63 N CB 1.030 39.693 38.487 0.294 0.000 1.012 63 N HN 0.246 nan 8.380 nan 0.000 0.507 64 L N 0.692 122.076 121.223 0.269 0.000 2.526 64 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 64 L C -1.830 174.956 176.870 -0.140 0.000 0.943 64 L CA -0.791 54.123 54.840 0.123 0.000 0.859 64 L CB 2.033 44.161 42.059 0.114 0.000 1.313 64 L HN -0.298 nan 8.230 nan 0.000 0.406 65 V N 5.581 125.350 119.914 -0.242 0.000 2.444 65 V HA 0.487 4.607 4.120 -0.000 0.000 0.294 65 V C -0.312 175.557 176.094 -0.375 0.000 1.022 65 V CA -0.576 61.402 62.300 -0.536 0.000 0.850 65 V CB 1.700 33.091 31.823 -0.720 0.000 0.992 65 V HN 0.566 nan 8.190 nan 0.000 0.426 66 L N 4.312 125.316 121.223 -0.364 0.000 2.257 66 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 66 L C 0.149 176.907 176.870 -0.187 0.000 1.044 66 L CA 0.054 54.745 54.840 -0.247 0.000 0.810 66 L CB 1.389 43.323 42.059 -0.210 0.000 1.193 66 L HN 0.593 nan 8.230 nan 0.000 0.425 67 T N 3.169 117.644 114.554 -0.132 0.000 2.786 67 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 67 T C -0.077 174.602 174.700 -0.035 0.000 0.992 67 T CA -0.614 61.436 62.100 -0.083 0.000 0.954 67 T CB 1.433 70.255 68.868 -0.078 0.000 0.934 67 T HN 0.414 nan 8.240 nan 0.000 0.440 68 K N 2.456 122.846 120.400 -0.017 0.000 2.451 68 K HA 0.431 4.751 4.320 -0.000 0.000 0.280 68 K C 0.282 176.882 176.600 -0.000 0.000 1.020 68 K CA 0.036 56.322 56.287 -0.002 0.000 1.008 68 K CB 0.043 32.545 32.500 0.004 0.000 0.917 68 K HN 0.807 nan 8.250 nan 0.000 0.478 69 G N 3.327 112.128 108.800 0.002 0.000 2.660 69 G HA2 0.298 4.258 3.960 -0.000 0.000 0.290 69 G HA3 0.298 4.258 3.960 -0.000 0.000 0.290 69 G C -2.419 172.479 174.900 -0.003 0.000 1.432 69 G CA -0.946 44.154 45.100 0.000 0.000 0.807 69 G HN 0.480 nan 8.290 nan 0.000 0.485 70 P HA 0.074 nan 4.420 nan 0.000 0.220 70 P C 0.231 177.521 177.300 -0.016 0.000 1.152 70 P CA 0.655 63.748 63.100 -0.011 0.000 0.812 70 P CB 0.624 32.318 31.700 -0.011 0.000 0.792 71 V N 0.878 120.783 119.914 -0.015 0.000 2.409 71 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 71 V C 0.227 176.315 176.094 -0.011 0.000 1.017 71 V CA -1.428 60.860 62.300 -0.021 0.000 0.841 71 V CB 1.108 32.916 31.823 -0.024 0.000 1.003 71 V HN 0.120 nan 8.190 nan 0.000 0.426 72 A N 4.123 126.928 122.820 -0.025 0.000 2.546 72 A HA 0.699 5.019 4.320 -0.000 0.000 0.243 72 A C 0.531 178.154 177.584 0.066 0.000 1.063 72 A CA 0.961 53.001 52.037 0.006 0.000 0.757 72 A CB 0.017 18.914 19.000 -0.172 0.000 0.991 72 A HN 1.881 nan 8.150 nan 0.000 0.503 73 A N 1.765 124.702 122.820 0.194 0.000 2.544 73 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 73 A C -1.026 176.586 177.584 0.048 0.000 1.055 73 A CA -0.523 51.602 52.037 0.146 0.000 0.651 73 A CB 0.208 19.222 19.000 0.024 0.000 1.296 73 A HN 2.016 nan 8.150 nan 0.000 0.431 74 L N 0.534 121.738 121.223 -0.032 0.000 2.331 74 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 74 L C 0.967 177.768 176.870 -0.115 0.000 1.106 74 L CA 0.451 55.213 54.840 -0.130 0.000 0.824 74 L CB 0.757 42.742 42.059 -0.123 0.000 1.142 74 L HN 0.852 nan 8.230 nan 0.000 0.443 75 K N 3.614 123.930 120.400 -0.140 0.000 2.313 75 K HA 0.528 4.848 4.320 -0.000 0.000 0.197 75 K C -0.297 176.204 176.600 -0.166 0.000 1.061 75 K CA 0.536 56.749 56.287 -0.123 0.000 0.980 75 K CB 0.478 32.919 32.500 -0.098 0.000 0.888 75 K HN 0.783 nan 8.250 nan 0.000 0.502 76 A N 1.438 124.122 122.820 -0.227 0.000 2.582 76 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 76 A C -1.324 175.964 177.584 -0.493 0.000 1.059 76 A CA -0.949 50.901 52.037 -0.312 0.000 0.705 76 A CB 0.930 19.740 19.000 -0.318 0.000 1.279 76 A HN 0.219 nan 8.150 nan 0.000 0.404 77 M N 1.586 120.813 119.600 -0.622 0.000 2.181 77 M HA 0.825 5.305 4.480 -0.000 0.000 0.323 77 M C -0.340 175.368 176.300 -0.987 0.000 1.004 77 M CA -0.549 54.106 55.300 -1.074 0.000 0.941 77 M CB 1.758 33.430 32.600 -1.548 0.000 1.579 77 M HN 1.098 nan 8.290 nan 0.000 0.427 78 A N 3.733 125.971 122.820 -0.970 0.000 2.330 78 A HA 0.891 5.211 4.320 -0.000 0.000 0.327 78 A C -1.557 175.671 177.584 -0.594 0.000 1.155 78 A CA -0.516 51.081 52.037 -0.733 0.000 0.803 78 A CB 0.736 19.226 19.000 -0.849 0.000 1.208 78 A HN 0.813 nan 8.150 nan 0.000 0.477 79 F N 0.981 120.794 119.950 -0.227 0.000 2.482 79 F HA 0.560 5.086 4.527 -0.000 0.000 0.331 79 F C 0.694 176.360 175.800 -0.223 0.000 1.115 79 F CA -0.421 57.490 58.000 -0.148 0.000 0.955 79 F CB 1.850 40.763 39.000 -0.145 0.000 1.136 79 F HN 0.670 nan 8.300 nan 0.000 0.452 80 R N 2.597 122.972 120.500 -0.208 0.000 2.410 80 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 80 R C -0.934 175.262 176.300 -0.173 0.000 1.051 80 R CA -0.565 55.144 56.100 -0.652 0.000 1.021 80 R CB 0.975 30.891 30.300 -0.641 0.000 1.032 80 R HN 0.618 nan 8.270 nan 0.000 0.481 81 V N 1.812 121.670 119.914 -0.095 0.000 2.966 81 V HA 0.409 4.528 4.120 -0.000 0.000 0.317 81 V C 1.310 177.492 176.094 0.148 0.000 1.070 81 V CA -0.821 61.516 62.300 0.062 0.000 1.008 81 V CB 1.712 33.596 31.823 0.103 0.000 1.070 81 V HN 0.932 nan 8.190 nan 0.000 0.457 82 R N 0.664 121.215 120.500 0.085 0.000 2.092 82 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 82 R C 0.893 177.195 176.300 0.004 0.000 1.119 82 R CA 1.702 57.860 56.100 0.095 0.000 0.970 82 R CB -0.028 30.279 30.300 0.011 0.000 0.864 82 R HN 1.055 nan 8.270 nan 0.000 0.440 83 T N -5.020 109.437 114.554 -0.160 0.000 2.865 83 T HA 0.374 4.724 4.350 -0.000 0.000 0.294 83 T C -2.407 172.037 174.700 -0.427 0.000 1.119 83 T CA -1.942 59.836 62.100 -0.537 0.000 1.007 83 T CB 2.196 70.870 68.868 -0.325 0.000 1.225 83 T HN -0.251 nan 8.240 nan 0.000 0.515 84 P HA -0.054 nan 4.420 nan 0.000 0.215 84 P C 1.104 178.377 177.300 -0.045 0.000 1.153 84 P CA 1.152 64.166 63.100 -0.143 0.000 0.853 84 P CB 0.009 31.633 31.700 -0.126 0.000 0.788 85 E N -0.591 119.554 120.200 -0.092 0.000 2.209 85 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 85 E C 1.578 178.160 176.600 -0.030 0.000 0.993 85 E CA 1.025 57.396 56.400 -0.048 0.000 0.819 85 E CB -0.947 28.715 29.700 -0.064 0.000 0.745 85 E HN 0.355 nan 8.360 nan 0.000 0.477 86 D N -0.418 119.957 120.400 -0.041 0.000 2.269 86 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 86 D C 1.678 177.977 176.300 -0.002 0.000 0.963 86 D CA 0.513 54.491 54.000 -0.037 0.000 0.864 86 D CB 0.283 41.059 40.800 -0.041 0.000 0.936 86 D HN 0.096 nan 8.370 nan 0.000 0.505 87 V N 1.571 121.525 119.914 0.067 0.000 2.427 87 V HA -0.179 3.940 4.120 -0.000 0.000 0.248 87 V C 1.998 178.151 176.094 0.100 0.000 1.051 87 V CA 1.440 63.820 62.300 0.133 0.000 1.048 87 V CB -0.244 31.701 31.823 0.203 0.000 0.666 87 V HN 0.067 nan 8.190 nan 0.000 0.456 88 D N 0.303 120.745 120.400 0.069 0.000 2.097 88 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 88 D C 2.214 178.541 176.300 0.045 0.000 0.984 88 D CA 1.215 55.252 54.000 0.062 0.000 0.826 88 D CB -0.179 40.647 40.800 0.042 0.000 0.973 88 D HN 0.384 nan 8.370 nan 0.000 0.460 89 K N 0.753 121.159 120.400 0.009 0.000 2.152 89 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 89 K C 2.067 178.657 176.600 -0.017 0.000 1.048 89 K CA 1.165 57.446 56.287 -0.011 0.000 0.933 89 K CB -0.030 32.436 32.500 -0.056 0.000 0.721 89 K HN 0.033 nan 8.250 nan 0.000 0.447 90 A N 1.056 123.843 122.820 -0.055 0.000 1.897 90 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 90 A C 2.048 179.727 177.584 0.158 0.000 1.181 90 A CA 1.481 53.463 52.037 -0.092 0.000 0.620 90 A CB -0.358 18.456 19.000 -0.311 0.000 0.821 90 A HN 0.381 nan 8.150 nan 0.000 0.443 91 E N 0.062 120.354 120.200 0.153 0.000 2.051 91 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 91 E C 2.087 178.786 176.600 0.166 0.000 0.991 91 E CA 1.307 57.820 56.400 0.188 0.000 0.799 91 E CB -0.294 29.495 29.700 0.148 0.000 0.748 91 E HN 0.506 nan 8.360 nan 0.000 0.449 92 A N -0.084 122.806 122.820 0.117 0.000 1.933 92 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 92 A C 2.062 179.695 177.584 0.081 0.000 1.175 92 A CA 1.436 53.523 52.037 0.084 0.000 0.628 92 A CB -0.935 18.101 19.000 0.060 0.000 0.814 92 A HN 0.582 nan 8.150 nan 0.000 0.444 93 Y N -1.152 119.111 120.300 -0.061 0.000 2.145 93 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 93 Y C 2.138 177.911 175.900 -0.212 0.000 1.145 93 Y CA 2.215 60.214 58.100 -0.169 0.000 1.148 93 Y CB -0.343 37.948 38.460 -0.281 0.000 0.981 93 Y HN 0.382 nan 8.280 nan 0.000 0.507 94 Y N 0.029 120.440 120.300 0.184 0.000 2.457 94 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 94 Y C 2.484 178.403 175.900 0.031 0.000 1.125 94 Y CA 1.347 59.517 58.100 0.116 0.000 1.254 94 Y CB -0.409 38.161 38.460 0.183 0.000 1.012 94 Y HN 0.230 nan 8.280 nan 0.000 0.555 95 Q N -0.152 119.733 119.800 0.142 0.000 2.083 95 Q HA -0.214 4.126 4.340 -0.000 0.000 0.198 95 Q C 2.109 178.111 176.000 0.003 0.000 0.969 95 Q CA 1.410 57.259 55.803 0.078 0.000 0.838 95 Q CB -0.073 28.707 28.738 0.071 0.000 0.900 95 Q HN 0.519 nan 8.270 nan 0.000 0.436 96 E N 0.569 120.735 120.200 -0.057 0.000 2.153 96 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 96 E C 1.590 178.111 176.600 -0.132 0.000 0.988 96 E CA 0.631 56.965 56.400 -0.111 0.000 0.811 96 E CB 0.062 29.653 29.700 -0.182 0.000 0.746 96 E HN 0.319 nan 8.360 nan 0.000 0.466 97 L N -0.552 120.577 121.223 -0.157 0.000 2.552 97 L HA 0.065 4.405 4.340 -0.000 0.000 0.227 97 L C 1.306 178.148 176.870 -0.047 0.000 1.146 97 L CA 0.512 55.275 54.840 -0.129 0.000 0.858 97 L CB -0.047 41.929 42.059 -0.138 0.000 0.969 97 L HN 0.422 nan 8.230 nan 0.000 0.451 98 G N -0.456 108.335 108.800 -0.016 0.000 2.160 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 98 G C 0.115 175.029 174.900 0.024 0.000 1.022 98 G CA 0.004 45.104 45.100 -0.000 0.000 0.741 98 G HN 0.337 nan 8.290 nan 0.000 0.508 99 C N 0.015 119.359 119.300 0.073 0.000 2.370 99 C HA 0.691 5.151 4.460 -0.000 0.000 0.354 99 C C 1.223 176.256 174.990 0.073 0.000 1.218 99 C CA -0.945 58.122 59.018 0.080 0.000 2.154 99 C CB 1.151 28.988 27.740 0.162 0.000 2.391 99 C HN 0.665 nan 8.230 nan 0.000 0.540 100 R N 1.555 122.077 120.500 0.037 0.000 2.442 100 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 100 R C 0.089 176.422 176.300 0.055 0.000 1.069 100 R CA 0.533 56.657 56.100 0.039 0.000 1.022 100 R CB 0.503 30.813 30.300 0.017 0.000 0.976 100 R HN 0.989 nan 8.270 nan 0.000 0.443 101 T N 0.209 114.812 114.554 0.082 0.000 2.906 101 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 101 T C -0.835 173.946 174.700 0.135 0.000 1.075 101 T CA -0.933 61.233 62.100 0.110 0.000 1.005 101 T CB 2.077 71.037 68.868 0.152 0.000 1.136 101 T HN 0.661 nan 8.240 nan 0.000 0.498 102 E N 0.263 120.578 120.200 0.191 0.000 2.331 102 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 102 E C -1.414 175.402 176.600 0.361 0.000 0.895 102 E CA -0.872 55.681 56.400 0.255 0.000 0.753 102 E CB 2.187 32.076 29.700 0.314 0.000 1.216 102 E HN 0.708 nan 8.360 nan 0.000 0.434 103 R N 3.336 123.983 120.500 0.244 0.000 2.538 103 R HA 0.433 4.773 4.340 -0.000 0.000 0.292 103 R C -1.235 175.090 176.300 0.041 0.000 1.008 103 R CA -0.588 55.644 56.100 0.220 0.000 0.896 103 R CB 1.226 31.635 30.300 0.181 0.000 1.187 103 R HN 0.455 nan 8.270 nan 0.000 0.440 104 R N 3.722 124.184 120.500 -0.063 0.000 2.393 104 R HA 0.233 4.573 4.340 -0.000 0.000 0.315 104 R C 0.209 176.479 176.300 -0.051 0.000 0.952 104 R CA -0.732 55.249 56.100 -0.197 0.000 0.842 104 R CB 1.906 31.869 30.300 -0.561 0.000 1.163 104 R HN 0.563 nan 8.270 nan 0.000 0.450 105 K N 0.949 121.337 120.400 -0.020 0.000 2.442 105 K HA -0.124 4.196 4.320 -0.000 0.000 0.198 105 K C 0.132 176.742 176.600 0.017 0.000 1.042 105 K CA 1.253 57.555 56.287 0.025 0.000 0.958 105 K CB 0.138 32.652 32.500 0.023 0.000 0.766 105 K HN 0.550 nan 8.250 nan 0.000 0.474 106 D N -0.887 119.496 120.400 -0.030 0.000 2.623 106 D HA 0.179 4.819 4.640 -0.000 0.000 0.252 106 D C 0.405 176.679 176.300 -0.044 0.000 1.294 106 D CA -0.231 53.750 54.000 -0.031 0.000 0.824 106 D CB 0.252 41.024 40.800 -0.047 0.000 1.070 106 D HN 0.091 nan 8.370 nan 0.000 0.487 107 G N -0.329 108.458 108.800 -0.022 0.000 2.787 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.685 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.685 107 G C -0.132 174.735 174.900 -0.055 0.000 1.437 107 G CA -0.458 44.669 45.100 0.046 0.000 0.872 107 G HN 0.104 nan 8.290 nan 0.000 0.566 108 F N 0.042 120.014 119.950 0.036 0.000 2.717 108 F HA 0.406 4.933 4.527 -0.000 0.000 0.295 108 F C 1.605 177.423 175.800 0.030 0.000 1.117 108 F CA 0.854 58.876 58.000 0.037 0.000 1.361 108 F CB 0.621 39.654 39.000 0.055 0.000 1.112 108 F HN 0.767 nan 8.300 nan 0.000 0.594 109 V N -3.085 116.956 119.914 0.211 0.000 3.078 109 V HA 0.477 4.597 4.120 -0.000 0.000 0.311 109 V C -0.330 175.810 176.094 0.076 0.000 1.138 109 V CA -1.820 60.574 62.300 0.157 0.000 1.007 109 V CB 1.641 33.525 31.823 0.101 0.000 1.045 109 V HN -0.141 nan 8.190 nan 0.000 0.432 110 K N 0.944 121.374 120.400 0.050 0.000 2.380 110 K HA 0.444 4.764 4.320 -0.000 0.000 0.267 110 K C 1.233 177.576 176.600 -0.427 0.000 0.990 110 K CA 0.773 56.865 56.287 -0.325 0.000 0.946 110 K CB 0.394 32.443 32.500 -0.750 0.000 0.937 110 K HN 1.710 nan 8.250 nan 0.000 0.491 111 G N 0.954 109.359 108.800 -0.658 0.000 2.184 111 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.264 111 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.264 111 G C 0.043 174.701 174.900 -0.402 0.000 0.975 111 G CA -0.067 44.512 45.100 -0.868 0.000 0.642 111 G HN 0.414 nan 8.290 nan 0.000 0.536 112 I N 0.829 121.247 120.570 -0.254 0.000 2.530 112 I HA 0.617 4.787 4.170 -0.000 0.000 0.297 112 I C 1.208 177.284 176.117 -0.068 0.000 1.011 112 I CA -0.022 61.150 61.300 -0.214 0.000 1.107 112 I CB 1.164 39.003 38.000 -0.268 0.000 1.285 112 I HN 0.110 nan 8.210 nan 0.000 0.436 113 G N 3.266 112.082 108.800 0.027 0.000 2.829 113 G HA2 0.082 4.042 3.960 -0.000 0.000 0.173 113 G HA3 0.082 4.042 3.960 -0.000 0.000 0.173 113 G C -0.479 174.512 174.900 0.152 0.000 1.476 113 G CA -0.149 45.000 45.100 0.083 0.000 1.072 113 G HN 0.562 nan 8.290 nan 0.000 0.577 114 D N 0.557 121.063 120.400 0.176 0.000 2.586 114 D HA 0.389 5.029 4.640 -0.000 0.000 0.234 114 D C 0.097 176.579 176.300 0.302 0.000 1.132 114 D CA 0.930 55.049 54.000 0.197 0.000 0.860 114 D CB 0.341 41.251 40.800 0.183 0.000 1.159 114 D HN 0.566 nan 8.370 nan 0.000 0.490 115 A N 3.480 126.496 122.820 0.326 0.000 2.549 115 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 115 A C -1.687 176.200 177.584 0.504 0.000 1.061 115 A CA -0.829 51.483 52.037 0.459 0.000 0.690 115 A CB 1.430 20.744 19.000 0.524 0.000 1.287 115 A HN 0.536 nan 8.150 nan 0.000 0.402 116 L N 1.185 122.688 121.223 0.466 0.000 2.341 116 L HA 0.748 5.088 4.340 -0.000 0.000 0.278 116 L C -0.198 176.843 176.870 0.285 0.000 1.005 116 L CA -0.119 54.968 54.840 0.412 0.000 0.818 116 L CB 1.474 43.766 42.059 0.388 0.000 1.259 116 L HN 0.779 nan 8.230 nan 0.000 0.418 117 R N 3.635 124.218 120.500 0.139 0.000 2.637 117 R HA 0.878 5.218 4.340 -0.000 0.000 0.291 117 R C -1.375 174.925 176.300 0.000 0.000 0.963 117 R CA -0.784 55.256 56.100 -0.101 0.000 0.901 117 R CB 2.261 32.242 30.300 -0.531 0.000 1.160 117 R HN 0.579 nan 8.270 nan 0.000 0.457 118 V N -1.609 118.274 119.914 -0.050 0.000 3.114 118 V HA 0.486 4.606 4.120 -0.000 0.000 0.308 118 V C -0.894 175.132 176.094 -0.113 0.000 1.168 118 V CA -1.084 61.164 62.300 -0.087 0.000 1.015 118 V CB 2.358 34.019 31.823 -0.269 0.000 1.050 118 V HN 0.730 nan 8.190 nan 0.000 0.433 119 E N 2.958 123.100 120.200 -0.097 0.000 2.035 119 E HA 0.283 4.633 4.350 -0.000 0.000 0.271 119 E C -0.883 175.643 176.600 -0.124 0.000 0.953 119 E CA -0.508 55.831 56.400 -0.101 0.000 0.777 119 E CB 1.067 30.721 29.700 -0.077 0.000 1.104 119 E HN 0.918 nan 8.360 nan 0.000 0.408 120 D N 3.300 123.593 120.400 -0.178 0.000 2.384 120 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 120 D C -1.690 174.507 176.300 -0.173 0.000 1.251 120 D CA -1.808 52.087 54.000 -0.175 0.000 0.961 120 D CB 0.679 41.306 40.800 -0.287 0.000 1.116 120 D HN 0.031 nan 8.370 nan 0.000 0.484 121 P HA -0.047 nan 4.420 nan 0.000 0.222 121 P C 0.886 178.054 177.300 -0.220 0.000 1.142 121 P CA 1.100 64.024 63.100 -0.293 0.000 0.788 121 P CB 0.055 31.466 31.700 -0.482 0.000 0.767 122 L N -3.013 118.109 121.223 -0.169 0.000 2.667 122 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 122 L C 1.293 178.107 176.870 -0.094 0.000 1.138 122 L CA 0.383 55.215 54.840 -0.014 0.000 0.921 122 L CB -0.641 41.548 42.059 0.217 0.000 1.180 122 L HN 0.071 nan 8.230 nan 0.000 0.487 123 G N 0.101 108.808 108.800 -0.155 0.000 2.137 123 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 123 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 123 G C -0.087 174.581 174.900 -0.387 0.000 1.002 123 G CA -0.343 44.598 45.100 -0.265 0.000 0.702 123 G HN 0.178 nan 8.290 nan 0.000 0.515 124 F N 1.455 121.305 119.950 -0.167 0.000 2.421 124 F HA 0.525 5.052 4.527 -0.000 0.000 0.337 124 F C -1.628 174.098 175.800 -0.123 0.000 1.105 124 F CA -2.482 55.440 58.000 -0.130 0.000 1.049 124 F CB 2.034 40.973 39.000 -0.101 0.000 1.139 124 F HN -0.126 nan 8.300 nan 0.000 0.479 125 P HA 0.090 nan 4.420 nan 0.000 0.280 125 P C -1.296 176.067 177.300 0.105 0.000 1.386 125 P CA -0.026 63.081 63.100 0.011 0.000 0.899 125 P CB 0.168 31.822 31.700 -0.077 0.000 1.098 126 Y N 1.570 121.776 120.300 -0.156 0.000 2.352 126 Y HA 0.403 4.953 4.550 -0.000 0.000 0.326 126 Y C 1.022 176.715 175.900 -0.345 0.000 1.166 126 Y CA -1.161 56.794 58.100 -0.241 0.000 1.182 126 Y CB 1.370 39.717 38.460 -0.189 0.000 1.216 126 Y HN 0.397 nan 8.280 nan 0.000 0.474 127 E N 2.307 122.289 120.200 -0.363 0.000 2.238 127 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 127 E C -2.025 174.371 176.600 -0.339 0.000 0.887 127 E CA -0.561 55.686 56.400 -0.255 0.000 0.769 127 E CB 1.130 30.705 29.700 -0.208 0.000 1.187 127 E HN 0.396 nan 8.360 nan 0.000 0.416 128 F N 4.346 124.462 119.950 0.276 0.000 2.518 128 F HA 0.526 5.053 4.527 -0.000 0.000 0.323 128 F C -0.618 175.395 175.800 0.354 0.000 1.129 128 F CA -0.698 57.468 58.000 0.278 0.000 0.920 128 F CB 1.258 40.399 39.000 0.235 0.000 1.160 128 F HN 0.403 nan 8.300 nan 0.000 0.440 129 F N 1.481 121.642 119.950 0.350 0.000 2.668 129 F HA 0.642 5.169 4.527 -0.000 0.000 0.309 129 F C -1.040 174.936 175.800 0.293 0.000 1.117 129 F CA -1.239 56.938 58.000 0.295 0.000 0.951 129 F CB 1.165 40.307 39.000 0.237 0.000 1.323 129 F HN 0.367 nan 8.300 nan 0.000 0.451 130 F N 0.730 120.774 119.950 0.158 0.000 2.522 130 F HA 0.480 5.007 4.527 -0.000 0.000 0.275 130 F C 0.537 176.498 175.800 0.268 0.000 0.890 130 F CA 0.421 58.449 58.000 0.047 0.000 1.157 130 F CB -0.119 38.925 39.000 0.073 0.000 1.117 130 F HN 0.551 nan 8.300 nan 0.000 0.787 131 E N 1.730 122.066 120.200 0.227 0.000 2.529 131 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 131 E C -0.526 176.153 176.600 0.132 0.000 0.966 131 E CA 0.736 57.201 56.400 0.108 0.000 0.937 131 E CB 0.410 30.244 29.700 0.224 0.000 0.923 131 E HN 0.229 nan 8.360 nan 0.000 0.468 132 T N 1.850 116.422 114.554 0.031 0.000 2.885 132 T HA 0.198 4.548 4.350 -0.000 0.000 0.322 132 T C -0.859 173.879 174.700 0.063 0.000 1.387 132 T CA -0.785 61.328 62.100 0.021 0.000 1.041 132 T CB 1.398 70.297 68.868 0.053 0.000 1.287 132 T HN 0.271 nan 8.240 nan 0.000 0.491 133 T N 4.315 118.876 114.554 0.010 0.000 2.779 133 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 133 T C -0.284 174.558 174.700 0.237 0.000 0.938 133 T CA 0.034 62.182 62.100 0.081 0.000 1.119 133 T CB -0.169 68.688 68.868 -0.019 0.000 0.891 133 T HN 0.485 nan 8.240 nan 0.000 0.526 134 H N 1.509 120.623 119.070 0.073 0.000 2.652 134 H HA 0.472 5.028 4.556 -0.000 0.000 0.349 134 H C 0.473 175.863 175.328 0.104 0.000 1.099 134 H CA -0.583 55.543 56.048 0.129 0.000 1.417 134 H CB 0.479 30.339 29.762 0.163 0.000 1.457 134 H HN 0.456 nan 8.280 nan 0.000 0.568 135 V N -0.191 119.832 119.914 0.181 0.000 3.141 135 V HA 0.387 4.507 4.120 -0.000 0.000 0.312 135 V C 0.232 176.373 176.094 0.078 0.000 1.157 135 V CA -1.394 60.967 62.300 0.102 0.000 1.041 135 V CB 1.926 33.767 31.823 0.030 0.000 1.071 135 V HN 0.815 nan 8.190 nan 0.000 0.441 136 E N 1.570 121.794 120.200 0.039 0.000 2.480 136 E HA 0.038 4.388 4.350 -0.000 0.000 0.258 136 E C 0.068 176.661 176.600 -0.011 0.000 0.984 136 E CA -0.214 56.194 56.400 0.014 0.000 0.930 136 E CB 0.507 30.199 29.700 -0.013 0.000 0.936 136 E HN 0.676 nan 8.360 nan 0.000 0.466 137 R N 5.197 125.703 120.500 0.009 0.000 2.242 137 R HA 0.108 4.448 4.340 -0.000 0.000 0.334 137 R C 0.408 176.671 176.300 -0.061 0.000 1.071 137 R CA -0.253 55.850 56.100 0.005 0.000 0.922 137 R CB 0.312 30.631 30.300 0.031 0.000 1.023 137 R HN 0.685 nan 8.270 nan 0.000 0.458 138 L N 5.161 126.229 121.223 -0.257 0.000 2.627 138 L HA 0.002 4.342 4.340 -0.000 0.000 0.232 138 L C 1.876 178.162 176.870 -0.975 0.000 1.150 138 L CA -0.229 54.269 54.840 -0.570 0.000 0.917 138 L CB -0.617 40.997 42.059 -0.742 0.000 1.104 138 L HN 0.736 nan 8.230 nan 0.000 0.445 139 H N 0.128 118.795 119.070 -0.672 0.000 2.460 139 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 139 H C 1.441 176.497 175.328 -0.454 0.000 1.103 139 H CA 1.448 57.188 56.048 -0.513 0.000 1.292 139 H CB -0.202 29.479 29.762 -0.135 0.000 1.376 139 H HN 0.451 nan 8.280 nan 0.000 0.531 140 M N 0.450 119.484 119.600 -0.943 0.000 2.405 140 M HA 0.186 4.666 4.480 -0.000 0.000 0.292 140 M C 0.151 176.122 176.300 -0.549 0.000 1.111 140 M CA -0.194 54.642 55.300 -0.772 0.000 0.979 140 M CB 0.844 33.116 32.600 -0.547 0.000 1.426 140 M HN -0.122 nan 8.290 nan 0.000 0.509 141 R N 0.563 120.781 120.500 -0.469 0.000 3.710 141 R HA 0.081 4.421 4.340 -0.000 0.000 0.201 141 R C -0.048 176.333 176.300 0.134 0.000 1.641 141 R CA 0.093 56.105 56.100 -0.147 0.000 1.390 141 R CB -0.833 29.370 30.300 -0.162 0.000 1.341 141 R HN 0.347 nan 8.270 nan 0.000 0.728 142 Y N 0.501 120.940 120.300 0.231 0.000 2.497 142 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 142 Y C 1.845 177.863 175.900 0.197 0.000 1.137 142 Y CA 1.099 59.331 58.100 0.221 0.000 1.285 142 Y CB 0.047 38.537 38.460 0.050 0.000 0.991 142 Y HN 0.423 nan 8.280 nan 0.000 0.556 143 D N -0.447 120.114 120.400 0.269 0.000 2.371 143 D HA -0.097 4.542 4.640 -0.000 0.000 0.221 143 D C 1.194 177.614 176.300 0.200 0.000 0.986 143 D CA 0.877 54.992 54.000 0.192 0.000 0.899 143 D CB -0.299 40.578 40.800 0.128 0.000 0.902 143 D HN 0.388 nan 8.370 nan 0.000 0.530 144 L N -1.171 120.213 121.223 0.268 0.000 2.766 144 L HA 0.202 4.541 4.340 -0.000 0.000 0.242 144 L C 0.113 177.167 176.870 0.307 0.000 1.136 144 L CA -0.679 54.331 54.840 0.283 0.000 0.933 144 L CB -0.036 42.208 42.059 0.309 0.000 1.241 144 L HN -0.137 nan 8.230 nan 0.000 0.522 145 Y N 2.896 123.272 120.300 0.126 0.000 2.650 145 Y HA 0.054 4.604 4.550 0.000 0.000 0.331 145 Y C 1.103 176.972 175.900 -0.050 0.000 1.165 145 Y CA -0.564 57.463 58.100 -0.122 0.000 1.473 145 Y CB 0.536 38.968 38.460 -0.046 0.000 1.224 145 Y HN 0.129 nan 8.280 nan 0.000 0.533 146 S N 3.619 119.082 115.700 -0.395 0.000 2.687 146 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 146 S C 1.082 175.479 174.600 -0.339 0.000 1.170 146 S CA -0.485 57.565 58.200 -0.251 0.000 1.008 146 S CB 1.589 64.654 63.200 -0.226 0.000 1.026 146 S HN 0.891 nan 8.310 nan 0.000 0.541 147 A N 1.021 123.762 122.820 -0.131 0.000 2.070 147 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 147 A C 1.592 179.116 177.584 -0.099 0.000 1.159 147 A CA 1.203 53.214 52.037 -0.044 0.000 0.656 147 A CB -1.160 17.848 19.000 0.012 0.000 0.800 147 A HN 1.295 nan 8.150 nan 0.000 0.453 148 G N -0.630 108.054 108.800 -0.193 0.000 4.144 148 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 148 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 148 G C -0.177 174.551 174.900 -0.287 0.000 1.090 148 G CA -0.157 44.830 45.100 -0.188 0.000 0.870 148 G HN 0.309 nan 8.290 nan 0.000 0.532 149 E N 0.973 120.881 120.200 -0.487 0.000 2.529 149 E HA 0.078 4.428 4.350 -0.000 0.000 0.259 149 E C 0.202 176.598 176.600 -0.339 0.000 0.966 149 E CA 0.222 56.281 56.400 -0.568 0.000 0.937 149 E CB 0.266 29.228 29.700 -1.231 0.000 0.923 149 E HN 0.202 nan 8.360 nan 0.000 0.468 150 L N 5.846 126.936 121.223 -0.222 0.000 2.260 150 L HA 0.146 4.486 4.340 -0.000 0.000 0.289 150 L C 1.235 178.116 176.870 0.020 0.000 1.057 150 L CA -0.600 54.179 54.840 -0.101 0.000 0.811 150 L CB 0.926 42.863 42.059 -0.204 0.000 1.184 150 L HN 0.598 nan 8.230 nan 0.000 0.429 151 V N 0.767 120.697 119.914 0.028 0.000 2.992 151 V HA 0.241 4.361 4.120 -0.000 0.000 0.250 151 V C 0.859 177.062 176.094 0.183 0.000 1.090 151 V CA 0.346 62.710 62.300 0.106 0.000 1.101 151 V CB -0.274 31.471 31.823 -0.130 0.000 0.743 151 V HN 0.819 nan 8.190 nan 0.000 0.468 152 R N -0.448 120.169 120.500 0.194 0.000 2.710 152 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 152 R C -1.868 174.526 176.300 0.155 0.000 1.021 152 R CA -0.872 55.328 56.100 0.166 0.000 0.889 152 R CB 2.191 32.549 30.300 0.097 0.000 1.243 152 R HN 0.213 nan 8.270 nan 0.000 0.464 153 L N 0.973 122.180 121.223 -0.026 0.000 2.292 153 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 153 L C 0.084 176.731 176.870 -0.371 0.000 1.065 153 L CA 0.641 55.231 54.840 -0.416 0.000 0.806 153 L CB 1.297 43.113 42.059 -0.406 0.000 1.175 153 L HN 0.811 nan 8.230 nan 0.000 0.431 154 D N 1.721 121.822 120.400 -0.498 0.000 2.597 154 D HA 0.113 4.753 4.640 -0.000 0.000 0.261 154 D C -0.256 175.751 176.300 -0.489 0.000 1.023 154 D CA 0.675 54.439 54.000 -0.393 0.000 0.927 154 D CB 0.325 40.950 40.800 -0.292 0.000 1.168 154 D HN 0.742 nan 8.370 nan 0.000 0.491 155 H N -3.045 115.602 119.070 -0.704 0.000 2.932 155 H HA 0.312 4.868 4.556 -0.000 0.000 0.307 155 H C -1.558 173.358 175.328 -0.687 0.000 1.391 155 H CA -0.876 54.709 56.048 -0.773 0.000 1.130 155 H CB 0.076 29.248 29.762 -0.984 0.000 1.836 155 H HN -0.090 nan 8.280 nan 0.000 0.522 156 F N 0.158 120.018 119.950 -0.150 0.000 2.598 156 F HA 0.456 4.983 4.527 -0.000 0.000 0.327 156 F C 0.310 176.014 175.800 -0.160 0.000 1.057 156 F CA -0.919 56.951 58.000 -0.217 0.000 0.957 156 F CB 1.696 40.536 39.000 -0.267 0.000 1.278 156 F HN 0.547 nan 8.300 nan 0.000 0.484 157 N N 1.156 119.781 118.700 -0.125 0.000 2.454 157 N HA 0.232 4.972 4.740 -0.000 0.000 0.291 157 N C -1.819 173.557 175.510 -0.224 0.000 1.079 157 N CA -0.391 52.485 53.050 -0.290 0.000 0.893 157 N CB 1.780 39.851 38.487 -0.694 0.000 1.512 157 N HN 0.703 nan 8.380 nan 0.000 0.497 158 Q N 1.204 120.858 119.800 -0.244 0.000 2.274 158 Q HA 0.507 4.847 4.340 -0.000 0.000 0.260 158 Q C -0.528 175.423 176.000 -0.081 0.000 0.974 158 Q CA -0.907 54.751 55.803 -0.241 0.000 0.876 158 Q CB 2.717 31.047 28.738 -0.680 0.000 1.297 158 Q HN 0.279 nan 8.270 nan 0.000 0.446 159 V N 1.972 121.958 119.914 0.121 0.000 2.407 159 V HA 0.488 4.607 4.120 -0.000 0.000 0.278 159 V C -0.091 176.129 176.094 0.210 0.000 1.037 159 V CA -0.141 62.226 62.300 0.113 0.000 0.900 159 V CB 1.501 33.385 31.823 0.102 0.000 0.983 159 V HN 0.772 nan 8.190 nan 0.000 0.459 160 T N 6.108 120.732 114.554 0.117 0.000 2.923 160 T HA 0.446 4.796 4.350 -0.000 0.000 0.311 160 T C -2.201 172.528 174.700 0.049 0.000 1.183 160 T CA -1.284 60.891 62.100 0.125 0.000 1.020 160 T CB 2.356 71.324 68.868 0.167 0.000 1.165 160 T HN 0.377 nan 8.240 nan 0.000 0.482 161 P HA 0.006 nan 4.420 nan 0.000 0.214 161 P C -0.068 177.228 177.300 -0.006 0.000 1.163 161 P CA 0.989 64.093 63.100 0.006 0.000 0.883 161 P CB 0.203 31.900 31.700 -0.004 0.000 0.788 162 D N -1.093 119.305 120.400 -0.004 0.000 2.460 162 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 162 D C 1.046 177.341 176.300 -0.008 0.000 1.079 162 D CA -0.459 53.532 54.000 -0.014 0.000 0.864 162 D CB 0.969 41.762 40.800 -0.012 0.000 1.048 162 D HN -0.276 nan 8.370 nan 0.000 0.523 163 V N 5.381 125.281 119.914 -0.024 0.000 2.307 163 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 163 V C -0.816 175.275 176.094 -0.006 0.000 1.045 163 V CA 1.269 63.557 62.300 -0.021 0.000 1.024 163 V CB -1.189 30.613 31.823 -0.035 0.000 0.651 163 V HN 0.492 nan 8.190 nan 0.000 0.449 164 P HA -0.183 nan 4.420 nan 0.000 0.216 164 P C 1.782 179.096 177.300 0.023 0.000 1.150 164 P CA 1.517 64.622 63.100 0.008 0.000 0.837 164 P CB -0.088 31.612 31.700 0.001 0.000 0.786 165 R N -0.409 120.103 120.500 0.021 0.000 2.083 165 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 165 R C 2.320 178.666 176.300 0.077 0.000 1.137 165 R CA 2.063 58.184 56.100 0.035 0.000 0.951 165 R CB -1.183 29.126 30.300 0.015 0.000 0.851 165 R HN 0.164 nan 8.270 nan 0.000 0.434 166 G N 0.315 109.161 108.800 0.077 0.000 2.421 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 166 G C 1.428 176.390 174.900 0.104 0.000 1.143 166 G CA 0.502 45.687 45.100 0.143 0.000 0.784 166 G HN 0.340 nan 8.290 nan 0.000 0.541 167 R N 0.438 120.961 120.500 0.038 0.000 2.082 167 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 167 R C 2.481 178.793 176.300 0.020 0.000 1.136 167 R CA 1.765 57.870 56.100 0.008 0.000 0.935 167 R CB -0.333 29.978 30.300 0.018 0.000 0.842 167 R HN 0.139 nan 8.270 nan 0.000 0.430 168 K N 0.246 120.678 120.400 0.053 0.000 2.034 168 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 168 K C 2.112 178.768 176.600 0.093 0.000 1.051 168 K CA 2.164 58.489 56.287 0.065 0.000 0.931 168 K CB -0.792 31.749 32.500 0.068 0.000 0.715 168 K HN 0.408 nan 8.250 nan 0.000 0.446 169 Y N 1.238 121.546 120.300 0.014 0.000 2.165 169 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 169 Y C 2.000 177.932 175.900 0.053 0.000 1.155 169 Y CA 1.552 59.672 58.100 0.033 0.000 1.164 169 Y CB -0.503 37.971 38.460 0.022 0.000 0.978 169 Y HN 0.041 nan 8.280 nan 0.000 0.513 170 L N 0.048 120.993 121.223 -0.462 0.000 2.217 170 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 170 L C 2.420 179.212 176.870 -0.129 0.000 1.107 170 L CA 1.279 55.814 54.840 -0.508 0.000 0.783 170 L CB -0.444 41.312 42.059 -0.505 0.000 0.919 170 L HN 0.263 nan 8.230 nan 0.000 0.442 171 E N 0.079 120.245 120.200 -0.056 0.000 2.072 171 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 171 E C 1.575 178.178 176.600 0.006 0.000 0.985 171 E CA 1.152 57.557 56.400 0.008 0.000 0.801 171 E CB 0.074 29.785 29.700 0.019 0.000 0.750 171 E HN 0.443 nan 8.360 nan 0.000 0.452 172 D N 0.529 120.936 120.400 0.012 0.000 2.218 172 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 172 D C 1.680 177.994 176.300 0.022 0.000 0.976 172 D CA 0.552 54.582 54.000 0.050 0.000 0.853 172 D CB -0.033 40.839 40.800 0.120 0.000 0.939 172 D HN 0.087 nan 8.370 nan 0.000 0.481 173 L N -0.483 120.717 121.223 -0.038 0.000 2.610 173 L HA 0.170 4.510 4.340 -0.000 0.000 0.232 173 L C 1.505 178.310 176.870 -0.110 0.000 1.149 173 L CA 1.117 55.883 54.840 -0.123 0.000 0.872 173 L CB -0.120 41.872 42.059 -0.111 0.000 0.992 173 L HN 0.218 nan 8.230 nan 0.000 0.447 174 G N -2.510 106.252 108.800 -0.064 0.000 2.201 174 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.212 174 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.212 174 G C 0.271 175.054 174.900 -0.195 0.000 0.994 174 G CA -0.137 44.873 45.100 -0.151 0.000 0.644 174 G HN 0.163 nan 8.290 nan 0.000 0.508 175 F N 1.567 121.395 119.950 -0.204 0.000 2.429 175 F HA 0.698 5.225 4.527 0.000 0.000 0.348 175 F C 1.117 176.807 175.800 -0.182 0.000 1.109 175 F CA -0.125 57.746 58.000 -0.215 0.000 1.232 175 F CB 0.823 39.718 39.000 -0.175 0.000 1.157 175 F HN -0.009 nan 8.300 nan 0.000 0.564 176 R N 1.236 121.686 120.500 -0.082 0.000 2.514 176 R HA 0.575 4.915 4.340 -0.000 0.000 0.301 176 R C -1.282 175.095 176.300 0.127 0.000 0.962 176 R CA -0.868 55.228 56.100 -0.007 0.000 0.882 176 R CB 1.076 31.351 30.300 -0.042 0.000 1.143 176 R HN 0.353 nan 8.270 nan 0.000 0.452 177 V N 2.597 122.589 119.914 0.131 0.000 2.572 177 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 177 V C 1.141 177.349 176.094 0.191 0.000 1.039 177 V CA 0.675 63.075 62.300 0.167 0.000 1.055 177 V CB 1.021 32.923 31.823 0.132 0.000 0.969 177 V HN 1.101 nan 8.190 nan 0.000 0.482 178 T N 1.299 115.985 114.554 0.220 0.000 3.056 178 T HA 0.306 4.656 4.350 -0.000 0.000 0.241 178 T C 0.362 175.161 174.700 0.166 0.000 1.006 178 T CA -0.078 62.130 62.100 0.180 0.000 1.115 178 T CB 0.413 69.363 68.868 0.137 0.000 0.939 178 T HN 0.637 nan 8.240 nan 0.000 0.462 179 E N 1.179 121.496 120.200 0.194 0.000 2.413 179 E HA 0.549 4.899 4.350 -0.000 0.000 0.277 179 E C -1.800 175.018 176.600 0.364 0.000 0.958 179 E CA -0.923 55.593 56.400 0.193 0.000 0.779 179 E CB 2.186 31.892 29.700 0.010 0.000 1.278 179 E HN 0.504 nan 8.360 nan 0.000 0.456 180 D N 0.096 120.718 120.400 0.370 0.000 2.643 180 D HA 0.494 5.134 4.640 -0.000 0.000 0.283 180 D C -0.967 175.590 176.300 0.428 0.000 1.242 180 D CA -0.611 53.655 54.000 0.443 0.000 0.863 180 D CB 0.840 41.817 40.800 0.295 0.000 1.382 180 D HN 0.353 nan 8.370 nan 0.000 0.444 181 I N 0.241 121.051 120.570 0.400 0.000 2.478 181 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 181 I C -0.494 175.838 176.117 0.359 0.000 1.042 181 I CA -0.452 61.067 61.300 0.365 0.000 1.067 181 I CB 1.722 39.921 38.000 0.332 0.000 1.233 181 I HN 0.240 nan 8.210 nan 0.000 0.431 182 Q N 3.828 123.822 119.800 0.323 0.000 2.668 182 Q HA 0.520 4.860 4.340 -0.000 0.000 0.298 182 Q C -1.632 174.562 176.000 0.323 0.000 1.071 182 Q CA -1.028 54.960 55.803 0.308 0.000 0.789 182 Q CB 2.705 31.562 28.738 0.198 0.000 1.497 182 Q HN 0.663 nan 8.270 nan 0.000 0.460 183 D N -1.770 118.819 120.400 0.315 0.000 2.533 183 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 183 D C -0.622 175.813 176.300 0.225 0.000 1.056 183 D CA -0.590 53.588 54.000 0.297 0.000 1.054 183 D CB 0.620 41.644 40.800 0.373 0.000 1.400 183 D HN 0.366 nan 8.370 nan 0.000 0.533 184 D N -1.195 119.341 120.400 0.227 0.000 2.348 184 D HA 0.000 4.640 4.640 -0.000 0.000 0.216 184 D C 0.396 176.779 176.300 0.138 0.000 0.970 184 D CA 0.754 54.855 54.000 0.169 0.000 0.889 184 D CB 0.188 41.088 40.800 0.166 0.000 0.912 184 D HN 0.348 nan 8.370 nan 0.000 0.524 185 E N -0.606 119.684 120.200 0.150 0.000 2.403 185 E HA 0.267 4.616 4.350 -0.000 0.000 0.188 185 E C 1.144 177.792 176.600 0.081 0.000 1.056 185 E CA -0.001 56.466 56.400 0.112 0.000 0.892 185 E CB 0.346 30.120 29.700 0.123 0.000 1.049 185 E HN 0.171 nan 8.360 nan 0.000 0.465 186 G N 0.564 109.413 108.800 0.081 0.000 2.153 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 186 G C 0.334 175.237 174.900 0.005 0.000 0.994 186 G CA 0.565 45.694 45.100 0.048 0.000 0.698 186 G HN 0.278 nan 8.290 nan 0.000 0.521 187 T N 1.332 115.876 114.554 -0.017 0.000 2.806 187 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 187 T C 0.363 174.903 174.700 -0.267 0.000 0.966 187 T CA 0.293 62.278 62.100 -0.192 0.000 1.060 187 T CB 1.601 70.268 68.868 -0.335 0.000 0.927 187 T HN 0.177 nan 8.240 nan 0.000 0.485 188 T N 3.242 117.632 114.554 -0.274 0.000 2.795 188 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 188 T C 0.049 174.567 174.700 -0.304 0.000 0.980 188 T CA -0.395 61.612 62.100 -0.155 0.000 1.012 188 T CB 0.663 69.507 68.868 -0.040 0.000 0.936 188 T HN 0.574 nan 8.240 nan 0.000 0.457 189 Y N 1.359 121.687 120.300 0.047 0.000 2.507 189 Y HA 0.601 5.151 4.550 -0.000 0.000 0.263 189 Y C 1.125 177.033 175.900 0.013 0.000 1.093 189 Y CA -0.206 57.912 58.100 0.031 0.000 1.285 189 Y CB 0.687 39.167 38.460 0.033 0.000 1.115 189 Y HN 0.759 nan 8.280 nan 0.000 0.533 190 A N -0.227 122.684 122.820 0.151 0.000 2.590 190 A HA 0.821 5.141 4.320 -0.000 0.000 0.294 190 A C -1.703 175.881 177.584 0.000 0.000 1.046 190 A CA -0.190 51.827 52.037 -0.034 0.000 0.684 190 A CB 0.357 19.289 19.000 -0.112 0.000 1.279 190 A HN 0.187 nan 8.150 nan 0.000 0.415 191 A N 0.900 123.589 122.820 -0.217 0.000 2.520 191 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 191 A C -1.520 175.955 177.584 -0.181 0.000 1.051 191 A CA -0.317 51.722 52.037 0.004 0.000 0.690 191 A CB 1.047 20.066 19.000 0.031 0.000 1.281 191 A HN 0.972 nan 8.150 nan 0.000 0.402 192 W N 3.090 124.359 121.300 -0.052 0.000 2.529 192 W HA 0.611 5.271 4.660 -0.000 0.000 0.321 192 W C -0.472 176.060 176.519 0.020 0.000 1.047 192 W CA -0.456 56.831 57.345 -0.097 0.000 1.216 192 W CB 1.954 31.252 29.460 -0.269 0.000 1.357 192 W HN 0.743 nan 8.180 nan 0.000 0.489 193 M N 2.412 122.162 119.600 0.250 0.000 2.501 193 M HA 0.486 4.966 4.480 -0.000 0.000 0.293 193 M C -1.241 175.308 176.300 0.415 0.000 1.192 193 M CA -0.864 54.601 55.300 0.275 0.000 0.886 193 M CB 2.472 35.165 32.600 0.154 0.000 1.710 193 M HN 0.564 nan 8.290 nan 0.000 0.457 194 H N -0.314 118.920 119.070 0.272 0.000 2.894 194 H HA 0.749 5.305 4.556 -0.000 0.000 0.368 194 H C -0.543 174.797 175.328 0.020 0.000 1.181 194 H CA -0.772 55.396 56.048 0.199 0.000 1.146 194 H CB 2.050 31.868 29.762 0.093 0.000 1.839 194 H HN 0.659 nan 8.280 nan 0.000 0.557 195 R N 0.291 120.703 120.500 -0.147 0.000 2.562 195 R HA 0.046 4.386 4.340 -0.000 0.000 0.191 195 R C 1.319 177.623 176.300 0.007 0.000 0.835 195 R CA 1.029 56.921 56.100 -0.346 0.000 1.036 195 R CB -0.205 29.781 30.300 -0.524 0.000 1.437 195 R HN 0.805 nan 8.270 nan 0.000 0.654 196 K N -0.065 120.416 120.400 0.135 0.000 2.487 196 K HA 0.144 4.464 4.320 -0.000 0.000 0.192 196 K C 0.746 177.442 176.600 0.159 0.000 1.027 196 K CA 1.114 57.478 56.287 0.128 0.000 1.054 196 K CB 0.406 32.949 32.500 0.073 0.000 0.824 196 K HN 0.178 nan 8.250 nan 0.000 0.510 197 G N 0.987 109.906 108.800 0.199 0.000 2.179 197 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 197 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 197 G C 0.241 175.026 174.900 -0.192 0.000 0.990 197 G CA 0.260 45.308 45.100 -0.087 0.000 0.646 197 G HN 0.613 nan 8.290 nan 0.000 0.517 198 T N -3.005 111.472 114.554 -0.128 0.000 2.889 198 T HA 0.668 5.018 4.350 -0.000 0.000 0.278 198 T C 1.472 176.052 174.700 -0.200 0.000 0.995 198 T CA 0.279 62.312 62.100 -0.111 0.000 0.966 198 T CB 1.663 70.550 68.868 0.032 0.000 1.237 198 T HN 0.519 nan 8.240 nan 0.000 0.591 199 V N 1.428 121.243 119.914 -0.165 0.000 2.392 199 V HA 0.023 4.142 4.120 -0.000 0.000 0.249 199 V C 1.030 177.246 176.094 0.203 0.000 1.059 199 V CA 2.136 64.351 62.300 -0.141 0.000 1.051 199 V CB -1.513 30.189 31.823 -0.203 0.000 0.658 199 V HN 1.119 nan 8.190 nan 0.000 0.455 200 H N -3.478 115.616 119.070 0.040 0.000 3.024 200 H HA 0.340 4.896 4.556 -0.000 0.000 0.324 200 H C -0.562 174.835 175.328 0.115 0.000 1.347 200 H CA -0.945 55.184 56.048 0.136 0.000 1.182 200 H CB 0.841 30.692 29.762 0.148 0.000 1.889 200 H HN -0.069 nan 8.280 nan 0.000 0.528 201 D N 0.046 120.581 120.400 0.224 0.000 2.422 201 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 201 D C 0.117 176.482 176.300 0.107 0.000 1.047 201 D CA 0.900 54.975 54.000 0.124 0.000 0.885 201 D CB 1.470 42.470 40.800 0.333 0.000 1.035 201 D HN 0.502 nan 8.370 nan 0.000 0.502 202 T N -0.677 113.997 114.554 0.199 0.000 2.792 202 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 202 T C -1.947 172.787 174.700 0.056 0.000 1.310 202 T CA -0.488 61.686 62.100 0.123 0.000 1.007 202 T CB 1.991 70.934 68.868 0.124 0.000 1.335 202 T HN -0.008 nan 8.240 nan 0.000 0.504 203 A N 1.672 124.434 122.820 -0.097 0.000 2.606 203 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 203 A C -1.995 175.370 177.584 -0.366 0.000 1.082 203 A CA -0.662 51.178 52.037 -0.327 0.000 0.685 203 A CB 1.261 19.872 19.000 -0.649 0.000 1.284 203 A HN 0.761 nan 8.150 nan 0.000 0.408 204 L N 1.307 122.286 121.223 -0.406 0.000 2.313 204 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 204 L C -0.441 176.239 176.870 -0.315 0.000 1.013 204 L CA -0.425 54.241 54.840 -0.289 0.000 0.816 204 L CB 2.106 44.057 42.059 -0.180 0.000 1.236 204 L HN 0.715 nan 8.230 nan 0.000 0.419 205 T N 1.624 116.040 114.554 -0.230 0.000 2.770 205 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 205 T C 0.447 175.120 174.700 -0.045 0.000 0.988 205 T CA -0.544 61.453 62.100 -0.171 0.000 0.957 205 T CB 1.589 70.314 68.868 -0.237 0.000 0.930 205 T HN 0.727 nan 8.240 nan 0.000 0.443 206 G N 1.693 110.498 108.800 0.008 0.000 2.343 206 G HA2 0.525 4.485 3.960 -0.000 0.000 0.254 206 G HA3 0.525 4.485 3.960 -0.000 0.000 0.254 206 G C 0.286 175.224 174.900 0.062 0.000 1.277 206 G CA 0.111 45.231 45.100 0.034 0.000 0.909 206 G HN 1.029 nan 8.290 nan 0.000 0.502 207 G N 1.791 110.618 108.800 0.046 0.000 2.315 207 G HA2 0.293 4.253 3.960 -0.000 0.000 0.294 207 G HA3 0.293 4.253 3.960 -0.000 0.000 0.294 207 G C -1.000 173.919 174.900 0.031 0.000 1.300 207 G CA -1.121 44.009 45.100 0.050 0.000 0.843 207 G HN 0.641 nan 8.290 nan 0.000 0.527 208 N N 0.313 119.026 118.700 0.022 0.000 2.492 208 N HA 0.555 5.295 4.740 -0.000 0.000 0.262 208 N C 0.500 176.009 175.510 -0.003 0.000 1.202 208 N CA 1.028 54.079 53.050 0.001 0.000 0.926 208 N CB 1.450 39.932 38.487 -0.007 0.000 1.078 208 N HN 1.182 nan 8.380 nan 0.000 0.454 209 G N 0.769 109.554 108.800 -0.024 0.000 2.619 209 G HA2 0.399 4.359 3.960 -0.000 0.000 0.305 209 G HA3 0.399 4.359 3.960 -0.000 0.000 0.305 209 G C -3.178 171.644 174.900 -0.131 0.000 1.330 209 G CA -0.840 44.229 45.100 -0.051 0.000 0.789 209 G HN 0.334 nan 8.290 nan 0.000 0.487 210 P HA 0.246 nan 4.420 nan 0.000 0.263 210 P C -0.731 176.366 177.300 -0.338 0.000 1.195 210 P CA 0.395 63.165 63.100 -0.550 0.000 0.762 210 P CB 0.862 31.850 31.700 -1.187 0.000 0.799 211 R N 1.862 122.331 120.500 -0.052 0.000 2.707 211 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 211 R C -0.982 175.460 176.300 0.237 0.000 1.011 211 R CA -1.249 54.876 56.100 0.043 0.000 0.893 211 R CB 1.662 31.963 30.300 0.002 0.000 1.233 211 R HN 0.341 nan 8.270 nan 0.000 0.464 212 L N 3.028 124.333 121.223 0.136 0.000 2.257 212 L HA 0.254 4.594 4.340 -0.000 0.000 0.290 212 L C 1.056 177.939 176.870 0.021 0.000 1.044 212 L CA 0.147 55.044 54.840 0.095 0.000 0.810 212 L CB 0.599 42.672 42.059 0.023 0.000 1.193 212 L HN 0.649 nan 8.230 nan 0.000 0.425 213 H N 5.139 124.162 119.070 -0.078 0.000 2.343 213 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 213 H C -0.367 174.988 175.328 0.045 0.000 1.068 213 H CA 1.620 57.600 56.048 -0.113 0.000 1.359 213 H CB 0.408 30.031 29.762 -0.232 0.000 1.402 213 H HN 0.806 nan 8.280 nan 0.000 0.515 214 H N -3.325 115.841 119.070 0.160 0.000 2.935 214 H HA 0.315 4.871 4.556 -0.000 0.000 0.297 214 H C -1.774 173.654 175.328 0.166 0.000 1.423 214 H CA -0.699 55.462 56.048 0.188 0.000 1.161 214 H CB 0.589 30.566 29.762 0.358 0.000 1.841 214 H HN -0.062 nan 8.280 nan 0.000 0.506 215 V N 0.437 120.533 119.914 0.305 0.000 2.715 215 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 215 V C -0.029 176.086 176.094 0.036 0.000 1.054 215 V CA -0.201 62.175 62.300 0.127 0.000 0.928 215 V CB 1.341 33.238 31.823 0.123 0.000 1.007 215 V HN 1.047 nan 8.190 nan 0.000 0.437 216 A N 3.599 126.181 122.820 -0.396 0.000 2.386 216 A HA 0.935 5.255 4.320 -0.000 0.000 0.311 216 A C -1.399 175.834 177.584 -0.584 0.000 1.068 216 A CA -0.359 51.416 52.037 -0.437 0.000 0.743 216 A CB 1.130 19.569 19.000 -0.934 0.000 1.258 216 A HN 0.577 nan 8.150 nan 0.000 0.429 217 F N 0.838 120.728 119.950 -0.099 0.000 2.556 217 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 217 F C 0.953 176.766 175.800 0.022 0.000 1.059 217 F CA -0.086 57.886 58.000 -0.045 0.000 0.953 217 F CB 2.537 41.536 39.000 -0.001 0.000 1.227 217 F HN 0.664 nan 8.300 nan 0.000 0.478 218 S N -0.515 115.331 115.700 0.243 0.000 2.648 218 S HA 0.890 5.360 4.470 -0.000 0.000 0.305 218 S C -0.556 174.122 174.600 0.130 0.000 1.094 218 S CA -0.548 57.786 58.200 0.223 0.000 0.983 218 S CB 1.809 65.156 63.200 0.244 0.000 1.101 218 S HN 0.732 nan 8.310 nan 0.000 0.514 219 T N -2.013 112.594 114.554 0.089 0.000 2.926 219 T HA 0.517 4.867 4.350 -0.000 0.000 0.289 219 T C 0.428 175.138 174.700 0.016 0.000 1.054 219 T CA -0.661 61.429 62.100 -0.016 0.000 1.015 219 T CB 0.865 69.722 68.868 -0.019 0.000 1.167 219 T HN 0.720 nan 8.240 nan 0.000 0.526 220 H N 0.038 119.161 119.070 0.087 0.000 2.307 220 H HA 0.184 4.740 4.556 -0.000 0.000 0.303 220 H C 0.746 176.078 175.328 0.006 0.000 1.073 220 H CA 1.071 57.174 56.048 0.092 0.000 1.338 220 H CB 0.344 30.199 29.762 0.155 0.000 1.389 220 H HN 0.584 nan 8.280 nan 0.000 0.503 221 E N -0.358 119.852 120.200 0.017 0.000 2.378 221 E HA 0.187 4.537 4.350 -0.000 0.000 0.265 221 E C 0.203 176.635 176.600 -0.280 0.000 0.932 221 E CA -0.656 55.645 56.400 -0.164 0.000 0.795 221 E CB 1.943 31.481 29.700 -0.270 0.000 1.296 221 E HN 0.135 nan 8.360 nan 0.000 0.438 222 K N 0.304 120.524 120.400 -0.298 0.000 2.148 222 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 222 K C 1.867 178.316 176.600 -0.253 0.000 1.050 222 K CA 1.625 57.653 56.287 -0.432 0.000 0.942 222 K CB -0.314 31.653 32.500 -0.888 0.000 0.724 222 K HN 0.510 nan 8.250 nan 0.000 0.446 223 H N 0.222 119.237 119.070 -0.092 0.000 2.491 223 H HA 0.061 4.617 4.556 -0.000 0.000 0.290 223 H C 1.430 176.768 175.328 0.016 0.000 1.050 223 H CA 0.997 57.030 56.048 -0.026 0.000 1.309 223 H CB -0.268 29.485 29.762 -0.016 0.000 1.392 223 H HN 0.136 nan 8.280 nan 0.000 0.554 224 N N 0.655 119.174 118.700 -0.302 0.000 2.244 224 N HA -0.068 4.671 4.740 -0.000 0.000 0.183 224 N C 1.728 177.218 175.510 -0.033 0.000 1.016 224 N CA 1.366 54.341 53.050 -0.125 0.000 0.866 224 N CB 0.115 38.497 38.487 -0.175 0.000 0.980 224 N HN 0.456 nan 8.380 nan 0.000 0.430 225 I N 0.776 121.357 120.570 0.018 0.000 2.406 225 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 225 I C 1.755 177.931 176.117 0.099 0.000 1.122 225 I CA 0.395 61.747 61.300 0.088 0.000 1.431 225 I CB -0.005 38.129 38.000 0.224 0.000 1.087 225 I HN -0.037 nan 8.210 nan 0.000 0.424 226 I N 0.769 121.422 120.570 0.138 0.000 2.208 226 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 226 I C 2.595 178.752 176.117 0.066 0.000 1.097 226 I CA 1.577 62.951 61.300 0.122 0.000 1.363 226 I CB -1.438 36.640 38.000 0.130 0.000 1.051 226 I HN 0.323 nan 8.210 nan 0.000 0.413 227 Q N 1.383 121.217 119.800 0.057 0.000 2.135 227 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 227 Q C 2.120 178.114 176.000 -0.009 0.000 0.981 227 Q CA 1.765 57.584 55.803 0.026 0.000 0.856 227 Q CB -0.515 28.239 28.738 0.026 0.000 0.902 227 Q HN 0.571 nan 8.270 nan 0.000 0.425 228 I N -0.508 120.049 120.570 -0.022 0.000 2.286 228 I HA -0.333 3.836 4.170 -0.000 0.000 0.248 228 I C 2.183 178.281 176.117 -0.031 0.000 1.115 228 I CA 0.886 62.155 61.300 -0.051 0.000 1.392 228 I CB -0.325 37.637 38.000 -0.064 0.000 1.065 228 I HN 0.324 nan 8.210 nan 0.000 0.418 229 C N 0.434 119.731 119.300 -0.005 0.000 2.446 229 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 229 C C 2.454 177.446 174.990 0.003 0.000 1.275 229 C CA 0.471 59.491 59.018 0.003 0.000 1.727 229 C CB -0.965 26.784 27.740 0.015 0.000 2.010 229 C HN 0.510 nan 8.230 nan 0.000 0.486 230 D N 0.791 121.195 120.400 0.007 0.000 2.123 230 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 230 D C 2.127 178.423 176.300 -0.007 0.000 0.992 230 D CA 1.231 55.234 54.000 0.005 0.000 0.833 230 D CB -0.468 40.338 40.800 0.010 0.000 0.954 230 D HN 0.547 nan 8.370 nan 0.000 0.455 231 K N 0.080 120.468 120.400 -0.020 0.000 2.148 231 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 231 K C 2.121 178.702 176.600 -0.031 0.000 1.050 231 K CA 0.670 56.937 56.287 -0.033 0.000 0.942 231 K CB 0.010 32.476 32.500 -0.057 0.000 0.724 231 K HN 0.066 nan 8.250 nan 0.000 0.446 232 M N -0.333 119.251 119.600 -0.026 0.000 2.319 232 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 232 M C 2.119 178.419 176.300 -0.000 0.000 1.068 232 M CA 1.413 56.706 55.300 -0.012 0.000 1.118 232 M CB -0.118 32.483 32.600 0.001 0.000 1.395 232 M HN 0.342 nan 8.290 nan 0.000 0.435 233 G N 0.129 108.929 108.800 -0.000 0.000 2.404 233 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 233 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 233 G C 1.634 176.534 174.900 0.000 0.000 1.174 233 G CA 0.832 45.934 45.100 0.003 0.000 0.780 233 G HN 0.511 nan 8.290 nan 0.000 0.537 234 A N 0.457 123.274 122.820 -0.004 0.000 1.978 234 A HA 0.112 4.432 4.320 -0.000 0.000 0.220 234 A C 2.267 179.847 177.584 -0.007 0.000 1.170 234 A CA 1.061 53.094 52.037 -0.006 0.000 0.636 234 A CB -0.323 18.671 19.000 -0.010 0.000 0.810 234 A HN 0.359 nan 8.150 nan 0.000 0.448 235 L N -1.828 119.390 121.223 -0.008 0.000 2.599 235 L HA 0.083 4.423 4.340 -0.000 0.000 0.230 235 L C 0.475 177.346 176.870 0.002 0.000 1.141 235 L CA -0.221 54.616 54.840 -0.006 0.000 0.877 235 L CB -0.032 42.021 42.059 -0.010 0.000 1.009 235 L HN 0.270 nan 8.230 nan 0.000 0.447 236 R N 1.035 121.536 120.500 0.003 0.000 3.423 236 R HA -0.163 4.177 4.340 -0.000 0.000 0.271 236 R C 0.221 176.527 176.300 0.010 0.000 1.093 236 R CA 0.933 57.036 56.100 0.005 0.000 0.730 236 R CB -2.303 27.999 30.300 0.004 0.000 1.190 236 R HN 0.601 nan 8.270 nan 0.000 0.437 237 I N -2.961 117.618 120.570 0.016 0.000 3.326 237 I HA 0.185 4.355 4.170 -0.000 0.000 0.336 237 I C 1.345 177.480 176.117 0.029 0.000 1.543 237 I CA 0.064 61.380 61.300 0.026 0.000 1.013 237 I CB 0.964 38.992 38.000 0.046 0.000 1.468 237 I HN 0.029 nan 8.210 nan 0.000 0.515 238 S N 0.385 116.097 115.700 0.020 0.000 2.474 238 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 238 S C 1.417 176.029 174.600 0.020 0.000 0.997 238 S CA 1.199 59.411 58.200 0.020 0.000 0.949 238 S CB -0.535 62.673 63.200 0.013 0.000 0.766 238 S HN 0.722 nan 8.310 nan 0.000 0.517 239 D N 1.122 121.530 120.400 0.014 0.000 2.348 239 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 239 D C 1.488 177.796 176.300 0.013 0.000 0.970 239 D CA 0.275 54.279 54.000 0.008 0.000 0.889 239 D CB -0.328 40.471 40.800 -0.001 0.000 0.912 239 D HN 0.260 nan 8.370 nan 0.000 0.524 240 R N 0.320 120.837 120.500 0.027 0.000 2.310 240 R HA 0.288 4.628 4.340 -0.000 0.000 0.202 240 R C 0.502 176.844 176.300 0.070 0.000 0.933 240 R CA -0.247 55.876 56.100 0.038 0.000 1.054 240 R CB -0.158 30.178 30.300 0.060 0.000 0.985 240 R HN 0.328 nan 8.270 nan 0.000 0.489 241 I N 1.339 121.946 120.570 0.062 0.000 2.301 241 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 241 I C 1.631 177.795 176.117 0.078 0.000 1.046 241 I CA -0.046 61.300 61.300 0.076 0.000 1.282 241 I CB 1.300 39.330 38.000 0.051 0.000 1.409 241 I HN 0.108 nan 8.210 nan 0.000 0.484 242 E N 7.017 127.291 120.200 0.124 0.000 2.060 242 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 242 E C 0.730 177.409 176.600 0.132 0.000 0.974 242 E CA 0.437 56.913 56.400 0.126 0.000 0.808 242 E CB 0.632 30.431 29.700 0.165 0.000 0.768 242 E HN 0.567 nan 8.360 nan 0.000 0.453 243 R N -1.053 119.569 120.500 0.204 0.000 2.594 243 R HA 0.430 4.770 4.340 -0.000 0.000 0.265 243 R C -0.884 175.528 176.300 0.188 0.000 1.070 243 R CA 0.315 56.520 56.100 0.175 0.000 0.909 243 R CB 1.586 31.974 30.300 0.146 0.000 1.243 243 R HN 0.303 nan 8.270 nan 0.000 0.455 244 G N 3.103 111.914 108.800 0.019 0.000 2.526 244 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.250 244 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.250 244 G C -2.780 172.012 174.900 -0.180 0.000 1.289 244 G CA -0.528 44.425 45.100 -0.244 0.000 0.947 244 G HN 0.572 nan 8.290 nan 0.000 0.517 245 P HA 0.609 nan 4.420 nan 0.000 0.274 245 P C 0.402 177.198 177.300 -0.841 0.000 1.246 245 P CA 0.759 63.457 63.100 -0.671 0.000 0.795 245 P CB 1.479 32.885 31.700 -0.490 0.000 1.006 246 G N -0.069 107.726 108.800 -1.674 0.000 2.606 246 G HA2 0.516 4.476 3.960 -0.000 0.000 0.300 246 G HA3 0.516 4.476 3.960 -0.000 0.000 0.300 246 G C -1.658 172.199 174.900 -1.738 0.000 1.360 246 G CA -0.815 43.316 45.100 -1.614 0.000 0.783 246 G HN 0.626 nan 8.290 nan 0.000 0.484 247 R N 0.163 119.754 120.500 -1.516 0.000 2.295 247 R HA 0.512 4.852 4.340 -0.000 0.000 0.324 247 R C -0.478 175.612 176.300 -0.351 0.000 0.968 247 R CA -0.586 55.078 56.100 -0.726 0.000 0.837 247 R CB 0.144 30.078 30.300 -0.609 0.000 1.133 247 R HN 0.547 nan 8.270 nan 0.000 0.450 248 H N 2.110 121.107 119.070 -0.122 0.000 2.690 248 H HA 0.170 4.726 4.556 -0.000 0.000 0.365 248 H C 0.927 176.068 175.328 -0.312 0.000 1.142 248 H CA 0.855 56.744 56.048 -0.266 0.000 1.417 248 H CB 1.729 31.295 29.762 -0.327 0.000 1.446 248 H HN 0.895 nan 8.280 nan 0.000 0.599 249 G N 1.869 110.519 108.800 -0.250 0.000 2.473 249 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.212 249 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.212 249 G C 0.194 174.721 174.900 -0.621 0.000 1.211 249 G CA -0.032 44.821 45.100 -0.412 0.000 0.813 249 G HN 0.435 nan 8.290 nan 0.000 0.541 250 V N 2.025 121.309 119.914 -1.050 0.000 2.540 250 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 250 V C 1.448 177.141 176.094 -0.668 0.000 1.024 250 V CA 1.406 63.123 62.300 -0.971 0.000 1.105 250 V CB 0.611 31.547 31.823 -1.479 0.000 0.938 250 V HN 1.278 nan 8.190 nan 0.000 0.482 251 S N 3.630 119.101 115.700 -0.382 0.000 2.427 251 S HA -0.306 4.164 4.470 -0.000 0.000 0.253 251 S C 1.026 175.616 174.600 -0.017 0.000 1.246 251 S CA 1.467 59.539 58.200 -0.214 0.000 1.421 251 S CB -1.991 61.020 63.200 -0.315 0.000 1.769 251 S HN 1.896 nan 8.310 nan 0.000 0.620 252 N N 0.634 119.294 118.700 -0.066 0.000 2.690 252 N HA -0.198 4.541 4.740 -0.000 0.000 0.249 252 N C 0.049 175.511 175.510 -0.080 0.000 1.125 252 N CA 2.061 55.055 53.050 -0.093 0.000 0.794 252 N CB -1.612 36.864 38.487 -0.019 0.000 1.152 252 N HN 1.855 nan 8.380 nan 0.000 0.571 253 A N -0.364 122.388 122.820 -0.114 0.000 2.322 253 A HA 0.505 4.825 4.320 -0.000 0.000 0.269 253 A C -0.009 177.504 177.584 -0.118 0.000 1.094 253 A CA -0.388 51.492 52.037 -0.261 0.000 0.807 253 A CB 0.180 18.620 19.000 -0.934 0.000 1.047 253 A HN 0.313 nan 8.150 nan 0.000 0.487 254 F N 2.261 122.064 119.950 -0.246 0.000 2.412 254 F HA 0.534 5.061 4.527 0.000 0.000 0.348 254 F C -0.157 175.521 175.800 -0.205 0.000 1.102 254 F CA 0.059 57.928 58.000 -0.220 0.000 1.196 254 F CB 0.526 39.443 39.000 -0.139 0.000 1.144 254 F HN 0.605 nan 8.300 nan 0.000 0.541 255 Y N 4.528 124.348 120.300 -0.800 0.000 2.677 255 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 255 Y C -2.305 173.250 175.900 -0.575 0.000 1.154 255 Y CA -2.101 55.652 58.100 -0.578 0.000 1.070 255 Y CB 1.221 39.266 38.460 -0.692 0.000 1.294 255 Y HN 0.655 nan 8.280 nan 0.000 0.475 256 L N 1.615 122.631 121.223 -0.344 0.000 2.565 256 L HA 0.567 4.907 4.340 -0.000 0.000 0.261 256 L C -2.543 174.214 176.870 -0.188 0.000 0.932 256 L CA -0.826 53.856 54.840 -0.263 0.000 0.878 256 L CB 1.852 43.814 42.059 -0.163 0.000 1.333 256 L HN 0.701 nan 8.230 nan 0.000 0.409 257 Y N 5.530 125.935 120.300 0.175 0.000 2.341 257 Y HA 0.772 5.322 4.550 0.000 0.000 0.338 257 Y C 0.248 176.239 175.900 0.152 0.000 0.965 257 Y CA -0.587 57.635 58.100 0.204 0.000 1.108 257 Y CB 1.684 40.328 38.460 0.306 0.000 1.180 257 Y HN 0.612 nan 8.280 nan 0.000 0.458 258 I N 0.688 121.435 120.570 0.295 0.000 3.042 258 I HA 0.743 4.912 4.170 -0.000 0.000 0.310 258 I C -1.629 174.611 176.117 0.204 0.000 1.117 258 I CA -1.421 60.016 61.300 0.228 0.000 1.003 258 I CB 2.604 40.739 38.000 0.225 0.000 1.228 258 I HN 0.387 nan 8.210 nan 0.000 0.443 259 L N 2.753 124.039 121.223 0.105 0.000 2.341 259 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 259 L C -0.562 176.088 176.870 -0.366 0.000 1.005 259 L CA -0.783 54.032 54.840 -0.042 0.000 0.818 259 L CB 1.600 43.624 42.059 -0.058 0.000 1.259 259 L HN 0.696 nan 8.230 nan 0.000 0.418 260 D N 3.070 123.141 120.400 -0.548 0.000 2.414 260 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 260 D C -2.013 173.870 176.300 -0.695 0.000 1.252 260 D CA -1.945 51.293 54.000 -1.270 0.000 0.999 260 D CB 0.471 40.865 40.800 -0.677 0.000 1.093 260 D HN 0.132 nan 8.370 nan 0.000 0.515 261 P HA -0.121 nan 4.420 nan 0.000 0.217 261 P C 0.270 177.446 177.300 -0.207 0.000 1.148 261 P CA 1.365 64.297 63.100 -0.279 0.000 0.834 261 P CB 0.116 31.725 31.700 -0.150 0.000 0.783 262 D N -1.827 118.442 120.400 -0.217 0.000 2.342 262 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 262 D C 0.161 176.247 176.300 -0.357 0.000 1.101 262 D CA 0.050 53.885 54.000 -0.276 0.000 0.837 262 D CB -0.146 40.447 40.800 -0.345 0.000 0.938 262 D HN 0.061 nan 8.370 nan 0.000 0.508 263 N N 1.012 119.549 118.700 -0.271 0.000 2.925 263 N HA -0.148 4.592 4.740 -0.000 0.000 0.244 263 N C -0.364 175.053 175.510 -0.155 0.000 1.000 263 N CA 0.548 53.474 53.050 -0.206 0.000 0.895 263 N CB -1.446 36.932 38.487 -0.183 0.000 1.119 263 N HN 0.455 nan 8.380 nan 0.000 0.569 264 H N 1.032 120.068 119.070 -0.057 0.000 2.764 264 H HA 0.175 4.731 4.556 -0.000 0.000 0.341 264 H C 1.089 176.433 175.328 0.027 0.000 1.072 264 H CA 0.182 56.230 56.048 -0.000 0.000 1.444 264 H CB 0.812 30.613 29.762 0.066 0.000 1.458 264 H HN 0.150 nan 8.280 nan 0.000 0.572 265 R N 3.752 124.362 120.500 0.183 0.000 2.254 265 R HA 0.265 4.605 4.340 -0.000 0.000 0.318 265 R C -0.832 175.656 176.300 0.313 0.000 1.031 265 R CA -0.588 55.625 56.100 0.188 0.000 0.905 265 R CB 0.259 30.606 30.300 0.078 0.000 1.050 265 R HN 0.396 nan 8.270 nan 0.000 0.456 266 I N 3.589 124.360 120.570 0.334 0.000 2.404 266 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 266 I C -0.112 176.192 176.117 0.311 0.000 0.992 266 I CA -0.530 60.992 61.300 0.369 0.000 1.149 266 I CB 1.620 39.859 38.000 0.400 0.000 1.315 266 I HN 0.747 nan 8.210 nan 0.000 0.446 267 E N 5.813 126.159 120.200 0.244 0.000 2.171 267 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 267 E C -1.494 175.170 176.600 0.107 0.000 0.916 267 E CA -0.690 55.738 56.400 0.047 0.000 0.774 267 E CB 1.649 31.281 29.700 -0.113 0.000 1.128 267 E HN 0.360 nan 8.360 nan 0.000 0.403 268 I N 4.888 125.504 120.570 0.076 0.000 2.336 268 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 268 I C -0.857 175.381 176.117 0.202 0.000 0.991 268 I CA -0.440 60.946 61.300 0.144 0.000 1.227 268 I CB 0.930 38.980 38.000 0.085 0.000 1.366 268 I HN 0.459 nan 8.210 nan 0.000 0.466 269 Y N 5.128 125.485 120.300 0.095 0.000 2.553 269 Y HA 0.777 5.327 4.550 -0.000 0.000 0.347 269 Y C -0.640 175.355 175.900 0.158 0.000 1.019 269 Y CA -0.596 57.594 58.100 0.149 0.000 1.032 269 Y CB 2.202 40.795 38.460 0.222 0.000 1.284 269 Y HN 0.585 nan 8.280 nan 0.000 0.466 270 T N 4.018 118.556 114.554 -0.025 0.000 2.886 270 T HA 0.287 4.637 4.350 -0.000 0.000 0.330 270 T C -1.778 172.870 174.700 -0.087 0.000 1.488 270 T CA -0.308 61.809 62.100 0.029 0.000 1.054 270 T CB 1.122 70.051 68.868 0.101 0.000 1.348 270 T HN 0.837 nan 8.240 nan 0.000 0.489 271 Q N 1.726 121.528 119.800 0.004 0.000 2.464 271 Q HA -0.143 4.197 4.340 -0.000 0.000 0.304 271 Q C -0.574 175.422 176.000 -0.007 0.000 1.401 271 Q CA 1.094 56.908 55.803 0.019 0.000 0.806 271 Q CB -1.187 27.567 28.738 0.025 0.000 1.134 271 Q HN 0.822 nan 8.270 nan 0.000 0.411 272 D N -0.351 120.044 120.400 -0.010 0.000 2.507 272 D HA 0.448 5.088 4.640 -0.000 0.000 0.280 272 D C 0.288 176.633 176.300 0.075 0.000 1.219 272 D CA -0.222 53.774 54.000 -0.007 0.000 1.085 272 D CB 0.285 41.062 40.800 -0.039 0.000 1.134 272 D HN 0.246 nan 8.370 nan 0.000 0.583 273 Y N -3.336 116.995 120.300 0.051 0.000 2.659 273 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 273 Y C -0.578 175.376 175.900 0.089 0.000 1.064 273 Y CA -1.990 56.151 58.100 0.069 0.000 1.141 273 Y CB 0.227 38.708 38.460 0.035 0.000 1.316 273 Y HN 0.383 nan 8.280 nan 0.000 0.509 274 Y N 1.530 121.933 120.300 0.172 0.000 2.442 274 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 274 Y C 0.834 176.781 175.900 0.079 0.000 1.129 274 Y CA 0.575 58.714 58.100 0.066 0.000 1.365 274 Y CB 1.234 39.739 38.460 0.075 0.000 1.233 274 Y HN 0.854 nan 8.280 nan 0.000 0.529 275 T N 0.282 114.332 114.554 -0.840 0.000 3.144 275 T HA 0.191 4.541 4.350 -0.000 0.000 0.290 275 T C 1.562 175.749 174.700 -0.857 0.000 0.966 275 T CA 0.184 61.834 62.100 -0.749 0.000 0.907 275 T CB -0.171 68.250 68.868 -0.745 0.000 1.152 275 T HN 0.741 nan 8.240 nan 0.000 0.532 276 G N 1.555 109.551 108.800 -1.340 0.000 2.479 276 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.220 276 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.220 276 G C 0.198 175.026 174.900 -0.119 0.000 1.115 276 G CA 0.318 45.145 45.100 -0.456 0.000 0.757 276 G HN 0.490 nan 8.290 nan 0.000 0.560 277 D N 0.393 120.695 120.400 -0.163 0.000 2.389 277 D HA 0.207 4.847 4.640 -0.000 0.000 0.247 277 D C -0.833 175.486 176.300 0.031 0.000 1.128 277 D CA -1.887 52.140 54.000 0.046 0.000 0.884 277 D CB 1.635 42.498 40.800 0.104 0.000 1.194 277 D HN 0.066 nan 8.370 nan 0.000 0.441 278 P HA -0.134 nan 4.420 nan 0.000 0.221 278 P C 0.208 177.533 177.300 0.042 0.000 1.145 278 P CA 0.990 64.117 63.100 0.044 0.000 0.795 278 P CB 0.312 32.032 31.700 0.034 0.000 0.775 279 D N -1.416 119.008 120.400 0.040 0.000 2.491 279 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 279 D C 0.158 176.480 176.300 0.035 0.000 1.183 279 D CA -0.900 53.121 54.000 0.036 0.000 0.827 279 D CB -1.539 39.280 40.800 0.032 0.000 0.989 279 D HN -0.007 nan 8.370 nan 0.000 0.494 280 N N 2.303 121.024 118.700 0.035 0.000 2.359 280 N HA 0.023 4.763 4.740 -0.000 0.000 0.261 280 N C -2.320 173.214 175.510 0.039 0.000 1.267 280 N CA -0.653 52.414 53.050 0.027 0.000 0.864 280 N CB 0.445 38.935 38.487 0.006 0.000 1.063 280 N HN -0.031 nan 8.380 nan 0.000 0.474 281 P HA 0.087 nan 4.420 nan 0.000 0.271 281 P C -0.792 176.526 177.300 0.030 0.000 1.233 281 P CA -0.118 62.992 63.100 0.016 0.000 0.764 281 P CB 0.674 32.367 31.700 -0.012 0.000 0.825 282 T N 4.466 119.044 114.554 0.039 0.000 2.851 282 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 282 T C 0.515 175.232 174.700 0.027 0.000 0.977 282 T CA 0.012 62.147 62.100 0.059 0.000 1.126 282 T CB -0.036 68.874 68.868 0.070 0.000 0.916 282 T HN 0.211 nan 8.240 nan 0.000 0.529 283 I N 3.049 123.643 120.570 0.040 0.000 2.354 283 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 283 I C 0.377 176.510 176.117 0.027 0.000 0.989 283 I CA -0.588 60.688 61.300 -0.041 0.000 1.188 283 I CB 1.632 39.582 38.000 -0.083 0.000 1.342 283 I HN 0.458 nan 8.210 nan 0.000 0.457 284 T N 4.966 119.498 114.554 -0.036 0.000 2.770 284 T HA 0.384 4.733 4.350 -0.000 0.000 0.283 284 T C -0.981 173.739 174.700 0.033 0.000 0.988 284 T CA -0.369 61.783 62.100 0.086 0.000 0.957 284 T CB 0.476 69.396 68.868 0.087 0.000 0.930 284 T HN 0.285 nan 8.240 nan 0.000 0.443 285 W N 2.626 123.966 121.300 0.066 0.000 2.512 285 W HA 0.448 5.108 4.660 -0.000 0.000 0.335 285 W C 0.661 177.231 176.519 0.086 0.000 1.088 285 W CA -0.884 56.501 57.345 0.066 0.000 1.236 285 W CB 0.644 30.119 29.460 0.023 0.000 1.307 285 W HN 0.456 nan 8.180 nan 0.000 0.567 286 N N 1.637 120.541 118.700 0.340 0.000 2.488 286 N HA -0.001 4.739 4.740 -0.000 0.000 0.274 286 N C 0.808 176.380 175.510 0.104 0.000 1.111 286 N CA 0.008 53.209 53.050 0.252 0.000 0.974 286 N CB 1.847 40.534 38.487 0.333 0.000 1.089 286 N HN 0.507 nan 8.380 nan 0.000 0.465 287 V N 4.570 124.454 119.914 -0.050 0.000 2.568 287 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 287 V C 1.553 177.306 176.094 -0.568 0.000 1.072 287 V CA 1.708 63.775 62.300 -0.387 0.000 1.084 287 V CB -0.810 30.543 31.823 -0.783 0.000 0.676 287 V HN 0.688 nan 8.190 nan 0.000 0.469 288 H N -1.139 117.789 119.070 -0.238 0.000 2.548 288 H HA 0.139 4.695 4.556 -0.000 0.000 0.265 288 H C 0.715 175.535 175.328 -0.846 0.000 0.969 288 H CA 0.367 56.133 56.048 -0.471 0.000 1.155 288 H CB -0.030 29.466 29.762 -0.444 0.000 1.394 288 H HN 0.441 nan 8.280 nan 0.000 0.570 289 D N 1.540 121.550 120.400 -0.650 0.000 2.363 289 D HA -0.093 4.547 4.640 -0.000 0.000 0.263 289 D C 0.982 177.020 176.300 -0.437 0.000 1.258 289 D CA 0.040 53.552 54.000 -0.813 0.000 0.907 289 D CB 0.366 41.136 40.800 -0.051 0.000 1.107 289 D HN 0.113 nan 8.370 nan 0.000 0.495 290 N N 2.877 121.321 118.700 -0.425 0.000 2.571 290 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 290 N C 0.752 176.209 175.510 -0.089 0.000 1.154 290 N CA 0.681 53.624 53.050 -0.178 0.000 0.907 290 N CB 0.212 38.674 38.487 -0.042 0.000 0.977 290 N HN 0.470 nan 8.380 nan 0.000 0.449 291 Q N -0.987 118.787 119.800 -0.044 0.000 2.194 291 Q HA 0.125 4.465 4.340 -0.000 0.000 0.214 291 Q C 1.450 177.494 176.000 0.072 0.000 0.838 291 Q CA -0.293 55.543 55.803 0.054 0.000 0.972 291 Q CB 0.589 29.340 28.738 0.021 0.000 1.131 291 Q HN 0.443 nan 8.270 nan 0.000 0.498 292 R N 0.210 120.636 120.500 -0.123 0.000 2.090 292 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 292 R C 1.596 177.521 176.300 -0.625 0.000 1.110 292 R CA 0.765 56.511 56.100 -0.591 0.000 0.973 292 R CB 0.091 30.183 30.300 -0.347 0.000 0.869 292 R HN 0.013 nan 8.270 nan 0.000 0.440 293 R N 0.514 120.807 120.500 -0.344 0.000 2.062 293 R HA 0.081 4.421 4.340 -0.000 0.000 0.218 293 R C -0.080 176.100 176.300 -0.201 0.000 1.161 293 R CA 0.809 56.719 56.100 -0.317 0.000 0.994 293 R CB -0.323 29.788 30.300 -0.316 0.000 0.888 293 R HN 0.218 nan 8.270 nan 0.000 0.442 294 D N -0.068 120.249 120.400 -0.140 0.000 2.381 294 D HA 0.034 4.674 4.640 -0.000 0.000 0.235 294 D C 0.515 176.819 176.300 0.008 0.000 1.068 294 D CA -0.353 53.601 54.000 -0.076 0.000 0.832 294 D CB 0.713 41.487 40.800 -0.043 0.000 1.101 294 D HN 0.147 nan 8.370 nan 0.000 0.515 295 W N 4.381 125.518 121.300 -0.272 0.000 2.364 295 W HA -0.137 4.523 4.660 -0.000 0.000 0.281 295 W C 0.075 176.655 176.519 0.103 0.000 1.219 295 W CA 0.234 57.508 57.345 -0.118 0.000 1.220 295 W CB 0.141 29.509 29.460 -0.154 0.000 1.127 295 W HN 0.609 nan 8.180 nan 0.000 0.556 296 W N 0.040 121.405 121.300 0.107 0.000 3.256 296 W HA 0.288 4.948 4.660 -0.000 0.000 0.269 296 W C 1.814 178.309 176.519 -0.040 0.000 1.310 296 W CA 0.685 58.019 57.345 -0.018 0.000 1.673 296 W CB -1.343 28.138 29.460 0.036 0.000 1.115 296 W HN 0.219 nan 8.180 nan 0.000 0.686 297 G N 0.738 109.618 108.800 0.135 0.000 2.176 297 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 297 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 297 G C 0.368 175.291 174.900 0.039 0.000 0.979 297 G CA -0.164 44.975 45.100 0.065 0.000 0.641 297 G HN 0.142 nan 8.290 nan 0.000 0.530 298 N N 2.197 120.951 118.700 0.089 0.000 2.454 298 N HA 0.361 5.101 4.740 -0.000 0.000 0.254 298 N C -2.156 173.360 175.510 0.010 0.000 1.228 298 N CA -0.564 52.529 53.050 0.072 0.000 0.900 298 N CB 0.709 39.266 38.487 0.116 0.000 1.089 298 N HN 0.246 nan 8.380 nan 0.000 0.449 299 P HA 0.050 nan 4.420 nan 0.000 0.271 299 P C -0.448 176.832 177.300 -0.034 0.000 1.216 299 P CA -0.237 62.864 63.100 0.001 0.000 0.776 299 P CB 0.559 32.309 31.700 0.084 0.000 0.881 300 V N 4.233 124.112 119.914 -0.058 0.000 2.408 300 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 300 V C 0.936 176.996 176.094 -0.057 0.000 1.047 300 V CA -0.658 61.541 62.300 -0.168 0.000 0.937 300 V CB 0.803 32.460 31.823 -0.278 0.000 0.999 300 V HN 0.499 nan 8.190 nan 0.000 0.472 301 V N 5.188 125.061 119.914 -0.067 0.000 2.720 301 V HA 0.110 4.230 4.120 -0.000 0.000 0.307 301 V C -1.235 174.915 176.094 0.094 0.000 1.071 301 V CA -0.470 61.834 62.300 0.007 0.000 1.199 301 V CB 0.343 32.170 31.823 0.007 0.000 0.900 301 V HN 0.701 nan 8.190 nan 0.000 0.494 302 P HA -0.129 nan 4.420 nan 0.000 0.218 302 P C 1.951 179.372 177.300 0.203 0.000 1.148 302 P CA 1.968 65.202 63.100 0.223 0.000 0.822 302 P CB -0.046 31.740 31.700 0.144 0.000 0.784 303 S N -2.523 113.248 115.700 0.119 0.000 2.442 303 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 303 S C 1.897 176.538 174.600 0.069 0.000 1.007 303 S CA 0.363 58.607 58.200 0.074 0.000 0.965 303 S CB -1.678 61.541 63.200 0.031 0.000 0.773 303 S HN 0.213 nan 8.310 nan 0.000 0.504 304 W N 1.410 122.650 121.300 -0.100 0.000 2.363 304 W HA -0.053 4.607 4.660 -0.000 0.000 0.296 304 W C 1.518 178.012 176.519 -0.042 0.000 1.212 304 W CA 1.272 58.514 57.345 -0.172 0.000 1.260 304 W CB -0.314 28.916 29.460 -0.384 0.000 1.131 304 W HN 0.337 nan 8.180 nan 0.000 0.530 305 Y N -0.834 119.630 120.300 0.274 0.000 2.420 305 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 305 Y C 2.804 178.733 175.900 0.049 0.000 1.119 305 Y CA 1.803 60.005 58.100 0.170 0.000 1.229 305 Y CB -1.006 37.564 38.460 0.183 0.000 1.026 305 Y HN -0.003 nan 8.280 nan 0.000 0.554 306 T N -3.240 111.419 114.554 0.175 0.000 3.033 306 T HA 0.060 4.410 4.350 -0.000 0.000 0.248 306 T C 0.551 175.244 174.700 -0.011 0.000 1.040 306 T CA 0.166 62.312 62.100 0.078 0.000 1.133 306 T CB -0.062 68.849 68.868 0.072 0.000 0.895 306 T HN -0.124 nan 8.240 nan 0.000 0.465 307 E N 2.060 122.219 120.200 -0.068 0.000 2.259 307 E HA 0.713 5.063 4.350 -0.000 0.000 0.281 307 E C -0.562 175.885 176.600 -0.256 0.000 1.027 307 E CA -0.285 56.036 56.400 -0.133 0.000 0.838 307 E CB 1.459 31.086 29.700 -0.122 0.000 1.066 307 E HN 0.630 nan 8.360 nan 0.000 0.401 308 A N 2.083 124.785 122.820 -0.196 0.000 2.604 308 A HA 0.508 4.828 4.320 -0.000 0.000 0.295 308 A C -0.468 177.053 177.584 -0.106 0.000 1.067 308 A CA -0.690 51.216 52.037 -0.217 0.000 0.683 308 A CB 1.409 20.312 19.000 -0.163 0.000 1.281 308 A HN 0.406 nan 8.150 nan 0.000 0.407 309 S N 0.689 116.359 115.700 -0.050 0.000 2.580 309 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 309 S C 0.301 174.903 174.600 0.004 0.000 1.329 309 S CA -0.202 58.013 58.200 0.025 0.000 1.036 309 S CB 0.491 63.799 63.200 0.180 0.000 0.919 309 S HN 0.557 nan 8.310 nan 0.000 0.515 310 K N 1.156 121.553 120.400 -0.005 0.000 2.219 310 K HA 0.406 4.726 4.320 -0.000 0.000 0.258 310 K C -0.101 176.475 176.600 -0.039 0.000 1.008 310 K CA -0.450 55.814 56.287 -0.039 0.000 0.928 310 K CB 0.567 33.041 32.500 -0.043 0.000 0.983 310 K HN 0.425 nan 8.250 nan 0.000 0.484 311 V N 0.104 119.961 119.914 -0.095 0.000 2.914 311 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 311 V C -0.932 175.092 176.094 -0.117 0.000 1.084 311 V CA -1.058 61.176 62.300 -0.110 0.000 0.963 311 V CB 1.314 33.031 31.823 -0.177 0.000 1.025 311 V HN 0.565 nan 8.190 nan 0.000 0.432 312 L N 2.794 123.957 121.223 -0.099 0.000 2.344 312 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 312 L C -0.072 176.741 176.870 -0.095 0.000 1.035 312 L CA -0.788 54.000 54.840 -0.087 0.000 0.807 312 L CB 1.637 43.657 42.059 -0.065 0.000 1.237 312 L HN 0.966 nan 8.230 nan 0.000 0.442 313 D N 0.452 120.804 120.400 -0.081 0.000 2.478 313 D HA 0.179 4.819 4.640 -0.000 0.000 0.274 313 D C 0.886 177.155 176.300 -0.053 0.000 1.234 313 D CA -0.564 53.391 54.000 -0.074 0.000 1.069 313 D CB 0.670 41.431 40.800 -0.065 0.000 1.113 313 D HN 0.339 nan 8.370 nan 0.000 0.571 314 L N -0.743 120.458 121.223 -0.036 0.000 2.465 314 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 314 L C 0.825 177.704 176.870 0.015 0.000 1.145 314 L CA 0.880 55.714 54.840 -0.009 0.000 0.834 314 L CB -0.332 41.735 42.059 0.013 0.000 0.944 314 L HN 0.336 nan 8.230 nan 0.000 0.451 315 D N -0.251 120.149 120.400 0.001 0.000 2.349 315 D HA 0.098 4.737 4.640 -0.000 0.000 0.214 315 D C 1.632 177.932 176.300 -0.000 0.000 1.063 315 D CA 0.971 54.975 54.000 0.006 0.000 0.847 315 D CB 0.948 41.748 40.800 -0.001 0.000 0.933 315 D HN 0.345 nan 8.370 nan 0.000 0.513 316 G N 1.055 109.849 108.800 -0.011 0.000 2.176 316 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 316 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 316 G C 0.234 175.119 174.900 -0.024 0.000 0.986 316 G CA -0.427 44.664 45.100 -0.015 0.000 0.643 316 G HN 0.201 nan 8.290 nan 0.000 0.522 317 N N 0.336 119.018 118.700 -0.030 0.000 2.524 317 N HA 0.452 5.192 4.740 -0.000 0.000 0.283 317 N C 0.472 175.952 175.510 -0.051 0.000 1.142 317 N CA -0.309 52.719 53.050 -0.036 0.000 0.984 317 N CB 1.925 40.391 38.487 -0.035 0.000 1.155 317 N HN 0.065 nan 8.380 nan 0.000 0.467 318 V N 2.158 122.041 119.914 -0.052 0.000 2.585 318 V HA -0.056 4.064 4.120 -0.000 0.000 0.296 318 V C 0.901 176.947 176.094 -0.081 0.000 1.035 318 V CA -0.006 62.255 62.300 -0.066 0.000 1.084 318 V CB 0.314 32.102 31.823 -0.058 0.000 0.953 318 V HN 0.459 nan 8.190 nan 0.000 0.483 319 Q N 3.107 122.842 119.800 -0.109 0.000 2.352 319 Q HA 0.158 4.498 4.340 -0.000 0.000 0.260 319 Q C 0.282 176.212 176.000 -0.117 0.000 0.976 319 Q CA 0.000 55.726 55.803 -0.129 0.000 0.881 319 Q CB 0.927 29.550 28.738 -0.193 0.000 1.235 319 Q HN 0.786 nan 8.270 nan 0.000 0.419 320 E N 2.482 122.620 120.200 -0.102 0.000 2.384 320 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 320 E C -0.633 175.907 176.600 -0.100 0.000 1.012 320 E CA -0.170 56.178 56.400 -0.086 0.000 0.901 320 E CB 0.538 30.196 29.700 -0.071 0.000 0.967 320 E HN 0.434 nan 8.360 nan 0.000 0.435 321 I N 5.179 125.699 120.570 -0.084 0.000 2.342 321 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 321 I C -0.101 175.978 176.117 -0.063 0.000 1.010 321 I CA -0.699 60.551 61.300 -0.082 0.000 1.308 321 I CB 0.795 38.754 38.000 -0.069 0.000 1.400 321 I HN 0.404 nan 8.210 nan 0.000 0.488 322 I N 6.194 126.725 120.570 -0.064 0.000 2.385 322 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 322 I C 0.636 176.734 176.117 -0.032 0.000 0.988 322 I CA -0.652 60.620 61.300 -0.047 0.000 1.265 322 I CB 0.800 38.771 38.000 -0.049 0.000 1.388 322 I HN 0.529 nan 8.210 nan 0.000 0.480 323 E N 4.847 125.033 120.200 -0.023 0.000 2.360 323 E HA 0.076 4.426 4.350 -0.000 0.000 0.269 323 E C 0.130 176.724 176.600 -0.009 0.000 1.022 323 E CA -0.393 55.999 56.400 -0.013 0.000 0.887 323 E CB 1.088 30.782 29.700 -0.010 0.000 0.990 323 E HN 0.366 nan 8.360 nan 0.000 0.426 324 R N 2.243 122.742 120.500 -0.001 0.000 2.389 324 R HA 0.070 4.410 4.340 -0.000 0.000 0.295 324 R C 0.569 176.869 176.300 0.000 0.000 1.075 324 R CA 0.150 56.251 56.100 0.000 0.000 1.005 324 R CB 0.659 30.966 30.300 0.011 0.000 0.987 324 R HN 0.371 nan 8.270 nan 0.000 0.452 325 T N 2.482 117.032 114.554 -0.006 0.000 3.044 325 T HA 0.027 4.377 4.350 -0.000 0.000 0.255 325 T C -0.168 174.530 174.700 -0.005 0.000 1.073 325 T CA 0.381 62.478 62.100 -0.005 0.000 1.125 325 T CB 0.107 68.970 68.868 -0.008 0.000 0.908 325 T HN 0.618 nan 8.240 nan 0.000 0.480 326 D N 1.895 122.283 120.400 -0.019 0.000 2.398 326 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 326 D C 0.009 176.307 176.300 -0.003 0.000 1.227 326 D CA -0.267 53.712 54.000 -0.035 0.000 0.980 326 D CB 0.290 41.031 40.800 -0.099 0.000 1.106 326 D HN 0.136 nan 8.370 nan 0.000 0.493 327 D N -0.015 120.393 120.400 0.013 0.000 2.488 327 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 327 D C 0.205 176.628 176.300 0.204 0.000 1.138 327 D CA 0.497 54.570 54.000 0.121 0.000 0.873 327 D CB 0.513 41.444 40.800 0.217 0.000 1.183 327 D HN 0.057 nan 8.370 nan 0.000 0.458 328 S N 1.273 117.061 115.700 0.147 0.000 2.523 328 S HA -0.003 4.467 4.470 -0.000 0.000 0.275 328 S C 1.172 175.795 174.600 0.038 0.000 1.281 328 S CA -0.546 57.709 58.200 0.092 0.000 1.050 328 S CB 1.249 64.459 63.200 0.017 0.000 0.937 328 S HN 0.457 nan 8.310 nan 0.000 0.492 329 E N 3.608 123.778 120.200 -0.050 0.000 2.077 329 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 329 E C 1.837 178.098 176.600 -0.565 0.000 0.989 329 E CA 1.304 57.462 56.400 -0.403 0.000 0.800 329 E CB -0.144 29.358 29.700 -0.330 0.000 0.746 329 E HN 0.842 nan 8.360 nan 0.000 0.452 330 L N 0.848 121.645 121.223 -0.710 0.000 2.017 330 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 330 L C 2.270 178.992 176.870 -0.247 0.000 1.073 330 L CA 1.585 56.044 54.840 -0.635 0.000 0.745 330 L CB -0.235 41.549 42.059 -0.457 0.000 0.894 330 L HN 0.090 nan 8.230 nan 0.000 0.432 331 E N 0.128 120.244 120.200 -0.140 0.000 2.058 331 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 331 E C 2.218 178.815 176.600 -0.005 0.000 0.997 331 E CA 1.911 58.291 56.400 -0.033 0.000 0.801 331 E CB -0.712 28.996 29.700 0.013 0.000 0.746 331 E HN 0.649 nan 8.360 nan 0.000 0.450 332 V N -0.516 119.374 119.914 -0.038 0.000 3.305 332 V HA -0.065 4.055 4.120 -0.000 0.000 0.269 332 V C 1.896 177.974 176.094 -0.027 0.000 1.157 332 V CA 1.891 64.204 62.300 0.021 0.000 1.157 332 V CB -0.849 30.963 31.823 -0.018 0.000 0.772 332 V HN 0.279 nan 8.190 nan 0.000 0.498 333 T N -0.539 113.934 114.554 -0.134 0.000 3.114 333 T HA 0.262 4.612 4.350 -0.000 0.000 0.240 333 T C 1.588 176.276 174.700 -0.020 0.000 0.983 333 T CA 0.939 62.962 62.100 -0.130 0.000 1.151 333 T CB -0.120 68.614 68.868 -0.224 0.000 0.974 333 T HN 0.612 nan 8.240 nan 0.000 0.442 334 I N -0.207 120.351 120.570 -0.020 0.000 4.082 334 I HA 0.567 4.737 4.170 -0.000 0.000 0.337 334 I C 1.044 177.197 176.117 0.060 0.000 1.352 334 I CA -0.886 60.437 61.300 0.038 0.000 1.097 334 I CB -0.154 37.876 38.000 0.050 0.000 1.048 334 I HN 0.239 nan 8.210 nan 0.000 0.393 335 G N 0.870 109.699 108.800 0.047 0.000 2.651 335 G HA2 0.391 4.351 3.960 -0.000 0.000 0.260 335 G HA3 0.391 4.351 3.960 -0.000 0.000 0.260 335 G C 0.985 175.943 174.900 0.097 0.000 1.216 335 G CA 0.116 45.254 45.100 0.063 0.000 0.913 335 G HN 0.311 nan 8.290 nan 0.000 0.535 336 A N -0.831 122.044 122.820 0.092 0.000 2.125 336 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 336 A C 1.685 179.342 177.584 0.122 0.000 1.156 336 A CA 1.861 53.960 52.037 0.102 0.000 0.671 336 A CB -0.019 19.029 19.000 0.081 0.000 0.794 336 A HN 0.495 nan 8.150 nan 0.000 0.459 337 D N -1.143 119.334 120.400 0.128 0.000 2.440 337 D HA 0.261 4.901 4.640 -0.000 0.000 0.216 337 D C 0.588 177.022 176.300 0.224 0.000 1.150 337 D CA 0.536 54.627 54.000 0.151 0.000 0.832 337 D CB 0.194 41.066 40.800 0.119 0.000 0.992 337 D HN 0.319 nan 8.370 nan 0.000 0.502 338 G N 0.127 109.066 108.800 0.231 0.000 2.509 338 G HA2 0.575 4.535 3.960 -0.000 0.000 0.328 338 G HA3 0.575 4.535 3.960 -0.000 0.000 0.328 338 G C -0.763 174.367 174.900 0.384 0.000 1.194 338 G CA -0.602 44.675 45.100 0.294 0.000 0.967 338 G HN 0.077 nan 8.290 nan 0.000 0.488 339 F N -1.102 118.934 119.950 0.144 0.000 2.711 339 F HA 0.850 5.377 4.527 -0.000 0.000 0.313 339 F C -0.414 175.476 175.800 0.151 0.000 1.141 339 F CA -1.463 56.553 58.000 0.026 0.000 0.941 339 F CB 1.549 40.459 39.000 -0.151 0.000 1.349 339 F HN 0.818 nan 8.300 nan 0.000 0.464 340 S N 0.605 116.276 115.700 -0.050 0.000 2.570 340 S HA 0.878 5.348 4.470 -0.000 0.000 0.270 340 S C -1.463 173.181 174.600 0.073 0.000 1.149 340 S CA -0.752 57.366 58.200 -0.135 0.000 0.837 340 S CB 2.077 65.218 63.200 -0.098 0.000 1.124 340 S HN 1.411 nan 8.310 nan 0.000 0.465 341 F N -1.541 118.460 119.950 0.085 0.000 2.640 341 F HA 0.874 5.401 4.527 -0.000 0.000 0.324 341 F C 0.759 176.614 175.800 0.091 0.000 1.077 341 F CA -0.965 57.082 58.000 0.078 0.000 0.965 341 F CB 0.907 39.969 39.000 0.104 0.000 1.351 341 F HN 0.494 nan 8.300 nan 0.000 0.487 342 T N -0.840 113.903 114.554 0.316 0.000 3.004 342 T HA 0.241 4.591 4.350 -0.000 0.000 0.243 342 T C 0.393 175.301 174.700 0.347 0.000 1.020 342 T CA 0.621 62.850 62.100 0.215 0.000 1.145 342 T CB -0.095 68.848 68.868 0.125 0.000 0.876 342 T HN 0.406 nan 8.240 nan 0.000 0.449 343 R N 1.268 121.969 120.500 0.335 0.000 2.393 343 R HA 0.665 5.005 4.340 -0.000 0.000 0.315 343 R C -0.650 175.669 176.300 0.031 0.000 0.952 343 R CA -0.328 55.891 56.100 0.199 0.000 0.842 343 R CB 1.201 31.545 30.300 0.074 0.000 1.163 343 R HN 0.316 nan 8.270 nan 0.000 0.450 344 A N 2.044 124.726 122.820 -0.229 0.000 2.567 344 A HA 0.371 4.691 4.320 -0.000 0.000 0.240 344 A C 1.309 178.654 177.584 -0.400 0.000 1.053 344 A CA 0.971 52.512 52.037 -0.828 0.000 0.755 344 A CB -0.419 18.264 19.000 -0.529 0.000 0.978 344 A HN 1.015 nan 8.150 nan 0.000 0.507 345 G N 1.565 110.131 108.800 -0.391 0.000 2.168 345 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 345 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 345 G C -0.053 174.791 174.900 -0.094 0.000 0.977 345 G CA 0.705 45.700 45.100 -0.175 0.000 0.659 345 G HN 1.183 nan 8.290 nan 0.000 0.533 346 D N -0.311 120.046 120.400 -0.071 0.000 2.381 346 D HA 0.499 5.139 4.640 -0.000 0.000 0.235 346 D C 1.215 177.522 176.300 0.012 0.000 1.068 346 D CA -0.752 53.235 54.000 -0.021 0.000 0.832 346 D CB 0.856 41.651 40.800 -0.009 0.000 1.101 346 D HN -0.026 nan 8.370 nan 0.000 0.515 347 E N 1.873 122.080 120.200 0.012 0.000 2.204 347 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 347 E C -0.125 176.479 176.600 0.007 0.000 0.989 347 E CA 0.675 57.098 56.400 0.038 0.000 0.824 347 E CB 0.191 29.903 29.700 0.021 0.000 0.756 347 E HN 0.564 nan 8.360 nan 0.000 0.477 348 D N -0.117 120.277 120.400 -0.010 0.000 2.371 348 D HA 0.087 4.727 4.640 -0.000 0.000 0.256 348 D C 0.716 176.983 176.300 -0.055 0.000 1.193 348 D CA 0.865 54.847 54.000 -0.030 0.000 0.881 348 D CB 0.608 41.398 40.800 -0.016 0.000 1.143 348 D HN 0.295 nan 8.370 nan 0.000 0.473 349 G N 2.731 111.453 108.800 -0.130 0.000 2.136 349 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 349 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 349 G C 0.297 174.951 174.900 -0.410 0.000 0.989 349 G CA 0.533 45.511 45.100 -0.202 0.000 0.682 349 G HN 0.754 nan 8.290 nan 0.000 0.522 350 S N -0.815 114.618 115.700 -0.445 0.000 2.664 350 S HA 0.886 5.356 4.470 -0.000 0.000 0.304 350 S C -0.662 173.467 174.600 -0.785 0.000 1.099 350 S CA -0.911 57.039 58.200 -0.417 0.000 1.003 350 S CB 2.091 65.270 63.200 -0.034 0.000 1.092 350 S HN 0.609 nan 8.310 nan 0.000 0.525 351 Y N -0.388 119.865 120.300 -0.079 0.000 2.477 351 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 351 Y C 0.145 175.916 175.900 -0.214 0.000 0.981 351 Y CA -0.838 57.226 58.100 -0.061 0.000 1.033 351 Y CB 1.805 40.264 38.460 -0.002 0.000 1.245 351 Y HN 0.690 nan 8.280 nan 0.000 0.455 352 H N 1.086 120.316 119.070 0.267 0.000 2.658 352 H HA 0.338 4.894 4.556 -0.000 0.000 0.337 352 H C 0.659 176.096 175.328 0.182 0.000 1.009 352 H CA -0.522 55.661 56.048 0.225 0.000 1.231 352 H CB 1.916 31.756 29.762 0.129 0.000 1.508 352 H HN 0.967 nan 8.280 nan 0.000 0.517 353 G N 2.929 111.888 108.800 0.265 0.000 2.321 353 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 353 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 353 G C 0.135 175.131 174.900 0.160 0.000 1.018 353 G CA 1.069 46.281 45.100 0.187 0.000 0.855 353 G HN 0.673 nan 8.290 nan 0.000 0.507 354 Q N -1.231 118.671 119.800 0.171 0.000 2.426 354 Q HA 0.639 4.979 4.340 -0.000 0.000 0.278 354 Q C -0.336 175.734 176.000 0.116 0.000 1.007 354 Q CA -0.194 55.697 55.803 0.147 0.000 0.850 354 Q CB 1.443 30.284 28.738 0.171 0.000 1.427 354 Q HN 1.034 nan 8.270 nan 0.000 0.391 355 A N 1.567 124.426 122.820 0.065 0.000 2.304 355 A HA 0.603 4.923 4.320 -0.000 0.000 0.271 355 A C 0.185 177.605 177.584 -0.273 0.000 1.091 355 A CA 0.164 52.184 52.037 -0.029 0.000 0.812 355 A CB 0.504 19.545 19.000 0.068 0.000 1.056 355 A HN 0.822 nan 8.150 nan 0.000 0.489 356 S N 0.024 115.356 115.700 -0.612 0.000 2.596 356 S HA 0.380 4.850 4.470 -0.000 0.000 0.260 356 S C 0.228 174.507 174.600 -0.534 0.000 1.336 356 S CA 0.235 57.653 58.200 -1.303 0.000 0.993 356 S CB 0.282 62.818 63.200 -1.106 0.000 0.923 356 S HN 0.765 nan 8.310 nan 0.000 0.567 357 K N -0.114 120.037 120.400 -0.415 0.000 3.341 357 K HA -0.129 4.191 4.320 -0.000 0.000 0.305 357 K C 0.894 177.179 176.600 -0.525 0.000 1.270 357 K CA 1.398 57.518 56.287 -0.279 0.000 0.897 357 K CB -1.857 30.550 32.500 -0.155 0.000 1.264 357 K HN 1.795 nan 8.250 nan 0.000 0.468 358 G N -2.223 106.343 108.800 -0.389 0.000 2.176 358 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 358 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 358 G C 0.174 174.812 174.900 -0.437 0.000 0.979 358 G CA 0.219 45.073 45.100 -0.409 0.000 0.641 358 G HN 0.196 nan 8.290 nan 0.000 0.530 359 F N 0.000 119.943 119.950 -0.012 0.000 2.286 359 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 359 F CA 0.000 58.000 58.000 0.001 0.000 1.383 359 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 359 F HN 0.000 nan 8.300 nan 0.000 0.574