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 3ojt_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.013 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 I N 5.011 125.579 120.570 -0.003 0.000 2.322 5 I HA 0.285 4.441 4.170 -0.023 0.000 0.292 5 I C -2.202 173.914 176.117 -0.001 0.000 1.060 5 I CA -1.899 59.394 61.300 -0.013 0.000 1.309 5 I CB 0.681 38.679 38.000 -0.004 0.000 1.415 5 I HN 0.047 nan 8.210 nan 0.000 0.492 6 P HA 0.091 nan 4.420 nan 0.000 0.274 6 P C -0.708 176.561 177.300 -0.052 0.000 1.231 6 P CA -0.665 62.413 63.100 -0.037 0.000 0.790 6 P CB 0.635 32.303 31.700 -0.054 0.000 0.951 7 K N 2.995 123.370 120.400 -0.040 0.000 2.316 7 K HA 0.256 4.562 4.320 -0.023 0.000 0.289 7 K C -2.142 174.388 176.600 -0.118 0.000 1.070 7 K CA -1.617 54.641 56.287 -0.049 0.000 0.928 7 K CB -0.367 32.131 32.500 -0.004 0.000 1.039 7 K HN 0.306 nan 8.250 nan 0.000 0.480 8 P HA -0.061 nan 4.420 nan 0.000 0.269 8 P C 0.608 177.826 177.300 -0.136 0.000 1.215 8 P CA -0.465 62.462 63.100 -0.289 0.000 0.780 8 P CB 0.775 32.083 31.700 -0.654 0.000 0.898 9 V N 0.728 120.583 119.914 -0.097 0.000 2.453 9 V HA -0.123 3.983 4.120 -0.023 0.000 0.247 9 V C 1.232 177.315 176.094 -0.019 0.000 1.048 9 V CA 1.695 63.969 62.300 -0.044 0.000 1.049 9 V CB -1.176 30.625 31.823 -0.036 0.000 0.672 9 V HN 0.681 nan 8.190 nan 0.000 0.457 10 A N 2.276 125.078 122.820 -0.030 0.000 2.498 10 A HA 0.346 4.652 4.320 -0.023 0.000 0.239 10 A C -1.931 175.734 177.584 0.136 0.000 1.068 10 A CA -0.771 51.285 52.037 0.032 0.000 0.766 10 A CB -0.471 18.545 19.000 0.027 0.000 1.003 10 A HN 0.321 nan 8.150 nan 0.000 0.497 11 P HA 0.299 nan 4.420 nan 0.000 0.271 11 P C -0.170 177.174 177.300 0.074 0.000 1.216 11 P CA 0.080 63.230 63.100 0.084 0.000 0.776 11 P CB 0.855 32.564 31.700 0.014 0.000 0.881 12 A N 5.714 128.478 122.820 -0.093 0.000 2.462 12 A HA 0.387 4.693 4.320 -0.023 0.000 0.243 12 A C -1.805 175.558 177.584 -0.367 0.000 1.076 12 A CA -1.176 50.525 52.037 -0.560 0.000 0.773 12 A CB -1.176 17.465 19.000 -0.598 0.000 1.010 12 A HN 0.461 nan 8.150 nan 0.000 0.493 13 P HA 0.036 nan 4.420 nan 0.000 0.269 13 P C -0.795 176.358 177.300 -0.246 0.000 1.209 13 P CA -0.104 62.825 63.100 -0.284 0.000 0.776 13 P CB 0.524 32.010 31.700 -0.357 0.000 0.876 14 D N 2.584 122.886 120.400 -0.164 0.000 2.374 14 D HA 0.196 4.822 4.640 -0.023 0.000 0.240 14 D C -0.178 176.047 176.300 -0.125 0.000 1.229 14 D CA -0.229 53.683 54.000 -0.148 0.000 0.895 14 D CB -0.565 40.173 40.800 -0.103 0.000 1.046 14 D HN 0.185 nan 8.370 nan 0.000 0.498 15 I N 4.593 125.054 120.570 -0.182 0.000 2.365 15 I HA 0.079 4.235 4.170 -0.023 0.000 0.291 15 I C 1.541 177.573 176.117 -0.143 0.000 1.004 15 I CA -0.590 60.628 61.300 -0.137 0.000 1.311 15 I CB 1.662 39.520 38.000 -0.238 0.000 1.401 15 I HN 0.309 nan 8.210 nan 0.000 0.491 16 L N 5.752 126.942 121.223 -0.055 0.000 2.130 16 L HA 0.194 4.520 4.340 -0.023 0.000 0.200 16 L C 0.612 177.466 176.870 -0.027 0.000 1.075 16 L CA 0.673 55.491 54.840 -0.036 0.000 0.768 16 L CB -0.113 41.946 42.059 0.001 0.000 0.933 16 L HN 0.694 nan 8.230 nan 0.000 0.451 17 R N -1.448 119.066 120.500 0.022 0.000 2.828 17 R HA 0.272 4.598 4.340 -0.023 0.000 0.280 17 R C -0.875 175.489 176.300 0.106 0.000 1.020 17 R CA -0.865 55.262 56.100 0.046 0.000 0.855 17 R CB 0.132 30.427 30.300 -0.009 0.000 1.278 17 R HN 0.050 nan 8.270 nan 0.000 0.495 18 C N 0.209 119.502 119.300 -0.012 0.000 2.657 18 C HA 0.717 5.163 4.460 -0.023 0.000 0.420 18 C C 1.281 176.105 174.990 -0.277 0.000 1.323 18 C CA 0.356 59.139 59.018 -0.391 0.000 1.894 18 C CB 0.175 27.319 27.740 -0.992 0.000 2.681 18 C HN 0.943 nan 8.230 nan 0.000 0.613 19 A N 2.648 125.358 122.820 -0.183 0.000 1.964 19 A HA 0.601 4.907 4.320 -0.023 0.000 0.198 19 A C 0.257 177.938 177.584 0.161 0.000 1.599 19 A CA 0.651 52.712 52.037 0.039 0.000 0.968 19 A CB 0.072 19.239 19.000 0.279 0.000 1.029 19 A HN 1.661 nan 8.150 nan 0.000 0.508 20 Y N -3.216 117.134 120.300 0.084 0.000 2.677 20 Y HA 0.735 5.270 4.550 -0.025 0.000 0.334 20 Y C -0.825 175.144 175.900 0.116 0.000 1.196 20 Y CA -1.225 56.945 58.100 0.117 0.000 1.059 20 Y CB 0.562 39.130 38.460 0.181 0.000 1.315 20 Y HN 0.420 nan 8.280 nan 0.000 0.455 21 A N 1.500 124.427 122.820 0.179 0.000 2.374 21 A HA 0.632 4.938 4.320 -0.023 0.000 0.317 21 A C -1.298 176.332 177.584 0.076 0.000 1.094 21 A CA -0.781 51.205 52.037 -0.085 0.000 0.765 21 A CB 1.601 20.529 19.000 -0.120 0.000 1.268 21 A HN 0.791 nan 8.150 nan 0.000 0.438 22 E N 2.401 122.576 120.200 -0.043 0.000 2.092 22 E HA 0.533 4.869 4.350 -0.023 0.000 0.271 22 E C -1.501 175.008 176.600 -0.153 0.000 0.919 22 E CA -0.308 56.061 56.400 -0.052 0.000 0.760 22 E CB 0.633 30.331 29.700 -0.004 0.000 1.106 22 E HN 0.622 nan 8.360 nan 0.000 0.408 23 L N 4.634 125.743 121.223 -0.190 0.000 2.307 23 L HA 0.396 4.722 4.340 -0.023 0.000 0.284 23 L C -0.360 176.425 176.870 -0.141 0.000 1.023 23 L CA -1.167 53.523 54.840 -0.251 0.000 0.810 23 L CB 1.774 43.605 42.059 -0.380 0.000 1.231 23 L HN 0.359 nan 8.230 nan 0.000 0.423 24 V N 4.205 124.076 119.914 -0.072 0.000 2.508 24 V HA 0.237 4.343 4.120 -0.023 0.000 0.281 24 V C 0.258 176.419 176.094 0.111 0.000 1.041 24 V CA -0.420 61.883 62.300 0.005 0.000 1.016 24 V CB 1.341 33.169 31.823 0.008 0.000 0.984 24 V HN 0.551 nan 8.190 nan 0.000 0.478 25 V N 2.024 121.980 119.914 0.070 0.000 2.864 25 V HA 0.638 4.744 4.120 -0.023 0.000 0.314 25 V C 0.732 176.848 176.094 0.036 0.000 1.073 25 V CA 0.192 62.545 62.300 0.089 0.000 0.956 25 V CB 1.778 33.660 31.823 0.098 0.000 1.023 25 V HN 0.842 nan 8.190 nan 0.000 0.435 26 T N -1.851 112.713 114.554 0.016 0.000 3.009 26 T HA 0.142 4.478 4.350 -0.023 0.000 0.258 26 T C 0.433 175.133 174.700 0.000 0.000 1.063 26 T CA 1.136 63.235 62.100 -0.002 0.000 1.139 26 T CB -0.078 68.777 68.868 -0.021 0.000 0.890 26 T HN 0.820 nan 8.240 nan 0.000 0.471 27 D N 0.287 120.691 120.400 0.006 0.000 2.421 27 D HA 0.269 4.895 4.640 -0.023 0.000 0.254 27 D C 0.559 176.873 176.300 0.023 0.000 1.238 27 D CA -0.582 53.423 54.000 0.008 0.000 0.919 27 D CB 1.765 42.565 40.800 0.000 0.000 1.152 27 D HN 0.000 nan 8.370 nan 0.000 0.552 28 L N 4.398 125.633 121.223 0.020 0.000 2.046 28 L HA -0.033 4.293 4.340 -0.023 0.000 0.208 28 L C 2.227 179.119 176.870 0.037 0.000 1.077 28 L CA 2.267 57.123 54.840 0.027 0.000 0.747 28 L CB -0.415 41.651 42.059 0.012 0.000 0.896 28 L HN 0.544 nan 8.230 nan 0.000 0.432 29 A N -0.974 121.861 122.820 0.026 0.000 1.902 29 A HA -0.237 4.069 4.320 -0.023 0.000 0.217 29 A C 2.340 179.948 177.584 0.040 0.000 1.181 29 A CA 1.880 53.933 52.037 0.027 0.000 0.623 29 A CB -0.459 18.550 19.000 0.014 0.000 0.818 29 A HN 0.440 nan 8.150 nan 0.000 0.443 30 K N -0.069 120.352 120.400 0.036 0.000 2.057 30 K HA -0.079 4.227 4.320 -0.023 0.000 0.207 30 K C 2.336 178.985 176.600 0.082 0.000 1.049 30 K CA 1.575 57.886 56.287 0.040 0.000 0.931 30 K CB -0.163 32.345 32.500 0.013 0.000 0.714 30 K HN 0.434 nan 8.250 nan 0.000 0.440 31 S N 0.523 116.289 115.700 0.111 0.000 2.383 31 S HA -0.111 4.345 4.470 -0.023 0.000 0.227 31 S C 1.852 176.633 174.600 0.301 0.000 1.026 31 S CA 0.881 59.217 58.200 0.227 0.000 0.981 31 S CB -0.124 63.222 63.200 0.243 0.000 0.818 31 S HN 0.284 nan 8.310 nan 0.000 0.472 32 R N 1.897 122.502 120.500 0.176 0.000 2.081 32 R HA -0.083 4.243 4.340 -0.023 0.000 0.235 32 R C 2.255 178.624 176.300 0.114 0.000 1.131 32 R CA 1.330 57.514 56.100 0.140 0.000 0.960 32 R CB -0.400 29.939 30.300 0.065 0.000 0.856 32 R HN 0.412 nan 8.270 nan 0.000 0.436 33 N N -0.087 118.668 118.700 0.091 0.000 2.166 33 N HA -0.217 4.509 4.740 -0.023 0.000 0.186 33 N C 1.713 177.256 175.510 0.054 0.000 1.019 33 N CA 1.307 54.391 53.050 0.055 0.000 0.856 33 N CB -0.132 38.383 38.487 0.047 0.000 0.993 33 N HN 0.183 nan 8.380 nan 0.000 0.426 34 F N 0.840 120.738 119.950 -0.086 0.000 2.084 34 F HA -0.121 4.395 4.527 -0.017 0.000 0.296 34 F C 1.775 177.423 175.800 -0.254 0.000 1.111 34 F CA 1.393 59.264 58.000 -0.214 0.000 1.224 34 F CB -0.651 38.139 39.000 -0.349 0.000 0.991 34 F HN 0.006 nan 8.300 nan 0.000 0.471 35 Y N -0.804 119.523 120.300 0.045 0.000 2.314 35 Y HA -0.080 4.457 4.550 -0.022 0.000 0.293 35 Y C 2.232 178.022 175.900 -0.184 0.000 1.129 35 Y CA 1.316 59.356 58.100 -0.100 0.000 1.201 35 Y CB -0.616 37.856 38.460 0.021 0.000 0.999 35 Y HN -0.072 nan 8.280 nan 0.000 0.541 36 V N -0.899 119.016 119.914 0.002 0.000 2.490 36 V HA -0.106 4.000 4.120 -0.023 0.000 0.238 36 V C 1.569 177.590 176.094 -0.123 0.000 1.056 36 V CA 1.430 63.686 62.300 -0.072 0.000 1.075 36 V CB -0.303 31.500 31.823 -0.033 0.000 0.746 36 V HN 0.194 nan 8.190 nan 0.000 0.479 37 D N 0.361 120.703 120.400 -0.096 0.000 2.137 37 D HA -0.068 4.558 4.640 -0.023 0.000 0.202 37 D C 2.114 178.324 176.300 -0.149 0.000 0.970 37 D CA 1.156 55.096 54.000 -0.101 0.000 0.837 37 D CB 0.025 40.789 40.800 -0.059 0.000 0.981 37 D HN 0.290 nan 8.370 nan 0.000 0.475 38 V N 1.051 120.836 119.914 -0.215 0.000 2.273 38 V HA -0.096 4.010 4.120 -0.023 0.000 0.242 38 V C 2.516 178.407 176.094 -0.339 0.000 1.035 38 V CA 0.974 63.100 62.300 -0.289 0.000 1.013 38 V CB -0.348 31.228 31.823 -0.413 0.000 0.652 38 V HN 0.123 nan 8.190 nan 0.000 0.452 39 L N 0.201 121.159 121.223 -0.442 0.000 2.418 39 L HA 0.258 4.584 4.340 -0.023 0.000 0.218 39 L C 1.768 178.455 176.870 -0.305 0.000 1.125 39 L CA 0.969 55.572 54.840 -0.395 0.000 0.835 39 L CB -0.466 41.306 42.059 -0.478 0.000 0.953 39 L HN 0.654 nan 8.230 nan 0.000 0.454 40 G N 0.688 109.321 108.800 -0.279 0.000 2.136 40 G HA2 -0.271 3.675 3.960 -0.023 0.000 0.242 40 G HA3 -0.271 3.675 3.960 -0.023 0.000 0.242 40 G C 0.252 174.891 174.900 -0.434 0.000 0.989 40 G CA -0.173 44.742 45.100 -0.309 0.000 0.682 40 G HN 0.204 nan 8.290 nan 0.000 0.522 41 L N 1.053 122.075 121.223 -0.336 0.000 2.467 41 L HA 0.316 4.642 4.340 -0.023 0.000 0.270 41 L C 0.995 177.634 176.870 -0.385 0.000 1.205 41 L CA -0.512 54.145 54.840 -0.306 0.000 0.828 41 L CB 0.360 42.308 42.059 -0.185 0.000 1.101 41 L HN 0.204 nan 8.230 nan 0.000 0.479 42 H N 1.376 120.445 119.070 -0.001 0.000 2.489 42 H HA 0.238 4.782 4.556 -0.021 0.000 0.322 42 H C -0.605 174.728 175.328 0.008 0.000 1.091 42 H CA -0.686 55.372 56.048 0.016 0.000 1.291 42 H CB 1.652 31.439 29.762 0.041 0.000 1.436 42 H HN 0.202 nan 8.280 nan 0.000 0.480 43 V N 3.315 123.282 119.914 0.088 0.000 2.455 43 V HA -0.037 4.069 4.120 -0.023 0.000 0.273 43 V C 1.048 177.177 176.094 0.058 0.000 1.045 43 V CA 0.200 62.535 62.300 0.058 0.000 0.976 43 V CB 1.174 33.013 31.823 0.028 0.000 0.993 43 V HN 0.841 nan 8.190 nan 0.000 0.475 44 S N 3.380 119.104 115.700 0.040 0.000 2.439 44 S HA 0.152 4.608 4.470 -0.023 0.000 0.224 44 S C -0.105 174.550 174.600 0.091 0.000 1.029 44 S CA 0.576 58.746 58.200 -0.049 0.000 0.946 44 S CB 0.087 63.062 63.200 -0.376 0.000 0.797 44 S HN 0.748 nan 8.310 nan 0.000 0.504 45 Y N 0.942 121.259 120.300 0.029 0.000 2.573 45 Y HA 0.418 4.954 4.550 -0.022 0.000 0.328 45 Y C -1.920 174.075 175.900 0.157 0.000 1.170 45 Y CA -1.069 57.063 58.100 0.054 0.000 1.078 45 Y CB 0.795 39.221 38.460 -0.056 0.000 1.341 45 Y HN 0.192 nan 8.280 nan 0.000 0.459 46 E N 2.966 122.778 120.200 -0.646 0.000 2.392 46 E HA 0.619 4.955 4.350 -0.023 0.000 0.279 46 E C -2.045 174.222 176.600 -0.556 0.000 0.964 46 E CA -0.923 55.261 56.400 -0.361 0.000 0.777 46 E CB 3.105 32.718 29.700 -0.145 0.000 1.249 46 E HN 0.492 nan 8.360 nan 0.000 0.449 47 D N -0.406 119.880 120.400 -0.189 0.000 2.895 47 D HA 0.059 4.685 4.640 -0.023 0.000 0.320 47 D C 0.565 176.852 176.300 -0.022 0.000 1.249 47 D CA -0.379 53.564 54.000 -0.095 0.000 0.997 47 D CB -0.031 40.787 40.800 0.030 0.000 1.430 47 D HN 0.584 nan 8.370 nan 0.000 0.558 48 E N -0.634 119.567 120.200 0.002 0.000 2.338 48 E HA -0.113 4.223 4.350 -0.023 0.000 0.197 48 E C 0.403 177.013 176.600 0.016 0.000 1.007 48 E CA 0.820 57.224 56.400 0.006 0.000 0.849 48 E CB -0.328 29.378 29.700 0.010 0.000 0.774 48 E HN 0.273 nan 8.360 nan 0.000 0.506 49 N N -0.042 118.678 118.700 0.034 0.000 2.407 49 N HA 0.093 4.819 4.740 -0.023 0.000 0.182 49 N C -0.086 175.436 175.510 0.020 0.000 1.079 49 N CA 0.340 53.409 53.050 0.032 0.000 0.882 49 N CB 0.799 39.315 38.487 0.049 0.000 1.106 49 N HN 0.185 nan 8.380 nan 0.000 0.461 50 Q N 0.110 119.934 119.800 0.040 0.000 2.418 50 Q HA 0.554 4.880 4.340 -0.023 0.000 0.282 50 Q C -1.220 174.780 176.000 0.001 0.000 1.044 50 Q CA -0.481 55.312 55.803 -0.017 0.000 0.813 50 Q CB 3.011 31.747 28.738 -0.003 0.000 1.428 50 Q HN -0.000 nan 8.270 nan 0.000 0.402 51 I N 1.452 121.957 120.570 -0.108 0.000 2.465 51 I HA 0.373 4.529 4.170 -0.023 0.000 0.291 51 I C -1.328 174.685 176.117 -0.173 0.000 1.014 51 I CA -0.752 60.520 61.300 -0.047 0.000 1.093 51 I CB 1.247 39.221 38.000 -0.044 0.000 1.267 51 I HN 0.515 nan 8.210 nan 0.000 0.431 52 Y N 6.485 126.766 120.300 -0.031 0.000 2.342 52 Y HA 0.620 5.157 4.550 -0.021 0.000 0.338 52 Y C -0.307 175.566 175.900 -0.045 0.000 0.965 52 Y CA -0.595 57.464 58.100 -0.069 0.000 1.159 52 Y CB 1.240 39.716 38.460 0.028 0.000 1.157 52 Y HN 0.279 nan 8.280 nan 0.000 0.486 53 L N 5.055 126.314 121.223 0.059 0.000 2.354 53 L HA 0.731 5.057 4.340 -0.023 0.000 0.269 53 L C -0.492 176.445 176.870 0.112 0.000 1.005 53 L CA -1.105 53.768 54.840 0.055 0.000 0.819 53 L CB 2.405 44.451 42.059 -0.022 0.000 1.311 53 L HN 0.628 nan 8.230 nan 0.000 0.423 54 R N 0.207 120.776 120.500 0.115 0.000 2.837 54 R HA 0.738 5.064 4.340 -0.023 0.000 0.271 54 R C -0.716 175.699 176.300 0.193 0.000 0.993 54 R CA -0.707 55.478 56.100 0.143 0.000 0.931 54 R CB 1.819 32.165 30.300 0.076 0.000 1.206 54 R HN 0.633 nan 8.270 nan 0.000 0.474 55 S N 0.586 116.413 115.700 0.212 0.000 2.655 55 S HA 0.151 4.607 4.470 -0.023 0.000 0.265 55 S C 0.626 175.388 174.600 0.269 0.000 1.240 55 S CA -0.757 57.595 58.200 0.254 0.000 0.986 55 S CB 0.454 63.825 63.200 0.284 0.000 0.985 55 S HN 0.603 nan 8.310 nan 0.000 0.562 56 F N 1.216 121.239 119.950 0.122 0.000 2.171 56 F HA 0.015 4.528 4.527 -0.024 0.000 0.300 56 F C 2.043 177.868 175.800 0.041 0.000 1.090 56 F CA 1.647 59.667 58.000 0.033 0.000 1.293 56 F CB -0.284 38.778 39.000 0.103 0.000 1.013 56 F HN 0.753 nan 8.300 nan 0.000 0.486 57 E N -0.468 119.816 120.200 0.140 0.000 2.476 57 E HA 0.002 4.338 4.350 -0.023 0.000 0.196 57 E C 0.101 176.728 176.600 0.045 0.000 1.029 57 E CA -0.168 56.272 56.400 0.067 0.000 0.896 57 E CB 0.149 29.949 29.700 0.166 0.000 1.012 57 E HN 0.186 nan 8.360 nan 0.000 0.475 58 E N 0.434 120.655 120.200 0.034 0.000 2.331 58 E HA 0.049 4.385 4.350 -0.023 0.000 0.272 58 E C 0.029 176.625 176.600 -0.007 0.000 1.036 58 E CA -0.224 56.170 56.400 -0.010 0.000 0.864 58 E CB 0.455 30.139 29.700 -0.027 0.000 1.035 58 E HN 0.130 nan 8.360 nan 0.000 0.408 59 F N 4.033 123.914 119.950 -0.115 0.000 2.727 59 F HA 0.329 4.842 4.527 -0.022 0.000 0.302 59 F C 0.640 176.342 175.800 -0.164 0.000 1.107 59 F CA -0.655 57.250 58.000 -0.158 0.000 1.277 59 F CB -0.540 38.318 39.000 -0.236 0.000 1.079 59 F HN 0.384 nan 8.300 nan 0.000 0.594 60 I N -0.281 119.753 120.570 -0.892 0.000 3.194 60 I HA 0.055 4.211 4.170 -0.023 0.000 0.283 60 I C 2.082 178.071 176.117 -0.213 0.000 1.199 60 I CA -0.246 60.749 61.300 -0.509 0.000 1.328 60 I CB 0.272 37.974 38.000 -0.496 0.000 1.404 60 I HN 0.178 nan 8.210 nan 0.000 0.618 61 H N 2.376 121.292 119.070 -0.257 0.000 2.387 61 H HA -0.098 4.443 4.556 -0.024 0.000 0.299 61 H C -0.131 175.160 175.328 -0.061 0.000 1.090 61 H CA 1.903 57.861 56.048 -0.149 0.000 1.332 61 H CB 0.179 29.854 29.762 -0.146 0.000 1.386 61 H HN 0.825 nan 8.280 nan 0.000 0.516 62 H N -2.921 116.122 119.070 -0.044 0.000 3.003 62 H HA 0.156 4.698 4.556 -0.022 0.000 0.327 62 H C -0.755 174.588 175.328 0.025 0.000 1.353 62 H CA -0.612 55.416 56.048 -0.033 0.000 1.142 62 H CB 0.509 30.295 29.762 0.040 0.000 1.864 62 H HN 0.042 nan 8.280 nan 0.000 0.529 63 N N -0.295 118.561 118.700 0.259 0.000 2.227 63 N HA 0.203 4.929 4.740 -0.023 0.000 0.196 63 N C -0.710 175.026 175.510 0.377 0.000 1.142 63 N CA 0.015 53.248 53.050 0.305 0.000 0.887 63 N CB 1.088 39.769 38.487 0.323 0.000 1.022 63 N HN 0.244 nan 8.380 nan 0.000 0.500 64 L N 0.858 122.256 121.223 0.292 0.000 2.526 64 L HA 0.467 4.793 4.340 -0.023 0.000 0.263 64 L C -1.796 175.007 176.870 -0.111 0.000 0.943 64 L CA -0.744 54.174 54.840 0.130 0.000 0.859 64 L CB 1.992 44.091 42.059 0.067 0.000 1.313 64 L HN -0.302 nan 8.230 nan 0.000 0.406 65 V N 5.714 125.494 119.914 -0.224 0.000 2.448 65 V HA 0.517 4.623 4.120 -0.023 0.000 0.295 65 V C -0.311 175.569 176.094 -0.358 0.000 1.025 65 V CA -0.546 61.450 62.300 -0.507 0.000 0.859 65 V CB 1.689 33.093 31.823 -0.698 0.000 0.988 65 V HN 0.568 nan 8.190 nan 0.000 0.431 66 L N 4.369 125.379 121.223 -0.354 0.000 2.272 66 L HA 0.612 4.938 4.340 -0.023 0.000 0.289 66 L C 0.031 176.782 176.870 -0.197 0.000 1.032 66 L CA -0.077 54.623 54.840 -0.233 0.000 0.810 66 L CB 1.681 43.633 42.059 -0.178 0.000 1.205 66 L HN 0.581 nan 8.230 nan 0.000 0.422 67 T N 2.681 117.154 114.554 -0.136 0.000 2.812 67 T HA 0.214 4.550 4.350 -0.023 0.000 0.282 67 T C -0.210 174.465 174.700 -0.042 0.000 0.990 67 T CA -0.664 61.379 62.100 -0.096 0.000 0.960 67 T CB 1.701 70.515 68.868 -0.090 0.000 0.948 67 T HN 0.411 nan 8.240 nan 0.000 0.438 68 K N 2.221 122.607 120.400 -0.023 0.000 2.401 68 K HA 0.492 4.798 4.320 -0.023 0.000 0.278 68 K C 0.245 176.843 176.600 -0.003 0.000 1.018 68 K CA -0.028 56.256 56.287 -0.005 0.000 0.981 68 K CB 0.117 32.617 32.500 0.000 0.000 0.933 68 K HN 0.838 nan 8.250 nan 0.000 0.477 69 G N 3.097 111.897 108.800 0.001 0.000 2.608 69 G HA2 0.281 4.227 3.960 -0.023 0.000 0.291 69 G HA3 0.281 4.227 3.960 -0.023 0.000 0.291 69 G C -2.470 172.429 174.900 -0.001 0.000 1.425 69 G CA -0.902 44.198 45.100 -0.000 0.000 0.787 69 G HN 0.465 nan 8.290 nan 0.000 0.484 70 P HA 0.122 nan 4.420 nan 0.000 0.227 70 P C 0.129 177.422 177.300 -0.013 0.000 1.161 70 P CA 0.533 63.627 63.100 -0.009 0.000 0.788 70 P CB 0.662 32.356 31.700 -0.010 0.000 0.822 71 V N 0.653 120.561 119.914 -0.010 0.000 2.482 71 V HA 0.514 4.620 4.120 -0.023 0.000 0.295 71 V C 0.138 176.232 176.094 0.000 0.000 1.026 71 V CA -1.430 60.861 62.300 -0.015 0.000 0.856 71 V CB 1.289 33.099 31.823 -0.020 0.000 1.001 71 V HN 0.085 nan 8.190 nan 0.000 0.424 72 A N 3.995 126.812 122.820 -0.005 0.000 2.520 72 A HA 0.785 5.091 4.320 -0.023 0.000 0.245 72 A C 0.471 178.114 177.584 0.099 0.000 1.072 72 A CA 0.807 52.871 52.037 0.044 0.000 0.761 72 A CB 0.188 19.131 19.000 -0.094 0.000 1.004 72 A HN 1.925 nan 8.150 nan 0.000 0.499 73 A N 1.773 124.722 122.820 0.214 0.000 2.583 73 A HA 0.525 4.831 4.320 -0.023 0.000 0.292 73 A C -1.013 176.580 177.584 0.016 0.000 1.045 73 A CA -0.636 51.480 52.037 0.133 0.000 0.672 73 A CB 0.277 19.287 19.000 0.017 0.000 1.283 73 A HN 1.911 nan 8.150 nan 0.000 0.419 74 L N 1.025 122.216 121.223 -0.053 0.000 2.418 74 L HA 0.475 4.801 4.340 -0.023 0.000 0.274 74 L C 1.097 177.897 176.870 -0.117 0.000 1.135 74 L CA 0.601 55.359 54.840 -0.136 0.000 0.870 74 L CB 0.450 42.437 42.059 -0.121 0.000 1.154 74 L HN 0.866 nan 8.230 nan 0.000 0.462 75 K N 3.981 124.301 120.400 -0.133 0.000 2.202 75 K HA 0.459 4.765 4.320 -0.023 0.000 0.201 75 K C -0.107 176.401 176.600 -0.155 0.000 1.051 75 K CA 0.697 56.913 56.287 -0.119 0.000 0.977 75 K CB 0.347 32.791 32.500 -0.093 0.000 0.792 75 K HN 0.762 nan 8.250 nan 0.000 0.469 76 A N 0.581 123.281 122.820 -0.199 0.000 2.566 76 A HA 0.497 4.803 4.320 -0.023 0.000 0.297 76 A C -1.534 175.788 177.584 -0.437 0.000 1.059 76 A CA -0.717 51.157 52.037 -0.272 0.000 0.691 76 A CB 1.218 20.051 19.000 -0.278 0.000 1.282 76 A HN 0.147 nan 8.150 nan 0.000 0.401 77 M N 2.283 121.562 119.600 -0.536 0.000 2.044 77 M HA 0.525 4.991 4.480 -0.023 0.000 0.333 77 M C 0.070 175.813 176.300 -0.930 0.000 1.004 77 M CA -0.148 54.541 55.300 -1.019 0.000 0.954 77 M CB 1.416 33.332 32.600 -1.139 0.000 1.468 77 M HN 0.936 nan 8.290 nan 0.000 0.414 78 A N 4.179 126.452 122.820 -0.912 0.000 2.305 78 A HA 0.835 5.141 4.320 -0.023 0.000 0.322 78 A C -1.247 175.993 177.584 -0.572 0.000 1.187 78 A CA -0.362 51.256 52.037 -0.699 0.000 0.825 78 A CB 0.426 18.847 19.000 -0.965 0.000 1.164 78 A HN 0.724 nan 8.150 nan 0.000 0.498 79 F N 1.076 120.880 119.950 -0.243 0.000 2.458 79 F HA 0.529 5.043 4.527 -0.022 0.000 0.336 79 F C 0.760 176.404 175.800 -0.260 0.000 1.114 79 F CA -0.452 57.447 58.000 -0.169 0.000 0.987 79 F CB 1.779 40.678 39.000 -0.170 0.000 1.130 79 F HN 0.621 nan 8.300 nan 0.000 0.458 80 R N 2.501 122.867 120.500 -0.224 0.000 2.390 80 R HA 0.615 4.941 4.340 -0.023 0.000 0.291 80 R C -0.775 175.424 176.300 -0.169 0.000 1.070 80 R CA -0.502 55.238 56.100 -0.601 0.000 1.014 80 R CB 1.000 30.984 30.300 -0.527 0.000 1.007 80 R HN 0.648 nan 8.270 nan 0.000 0.466 81 V N 1.678 121.532 119.914 -0.100 0.000 3.093 81 V HA 0.431 4.537 4.120 -0.023 0.000 0.320 81 V C 1.130 177.307 176.094 0.139 0.000 1.093 81 V CA -0.755 61.576 62.300 0.052 0.000 1.016 81 V CB 1.805 33.681 31.823 0.088 0.000 1.096 81 V HN 0.916 nan 8.190 nan 0.000 0.452 82 R N 0.630 121.174 120.500 0.073 0.000 2.090 82 R HA 0.081 4.407 4.340 -0.023 0.000 0.228 82 R C 0.838 177.127 176.300 -0.018 0.000 1.110 82 R CA 1.514 57.662 56.100 0.080 0.000 0.973 82 R CB -0.032 30.270 30.300 0.003 0.000 0.869 82 R HN 1.042 nan 8.270 nan 0.000 0.440 83 T N -4.348 110.100 114.554 -0.176 0.000 2.883 83 T HA 0.384 4.720 4.350 -0.023 0.000 0.296 83 T C -2.379 172.069 174.700 -0.420 0.000 1.117 83 T CA -2.089 59.692 62.100 -0.531 0.000 1.006 83 T CB 2.178 70.860 68.868 -0.310 0.000 1.191 83 T HN -0.239 nan 8.240 nan 0.000 0.508 84 P HA -0.086 nan 4.420 nan 0.000 0.216 84 P C 1.062 178.339 177.300 -0.039 0.000 1.150 84 P CA 1.190 64.216 63.100 -0.125 0.000 0.843 84 P CB 0.053 31.694 31.700 -0.099 0.000 0.787 85 E N -0.745 119.404 120.200 -0.086 0.000 2.204 85 E HA -0.151 4.185 4.350 -0.023 0.000 0.195 85 E C 1.657 178.241 176.600 -0.026 0.000 0.990 85 E CA 0.889 57.264 56.400 -0.043 0.000 0.821 85 E CB -0.847 28.818 29.700 -0.058 0.000 0.750 85 E HN 0.318 nan 8.360 nan 0.000 0.477 86 D N -0.264 120.113 120.400 -0.039 0.000 2.264 86 D HA -0.097 4.529 4.640 -0.023 0.000 0.208 86 D C 1.740 178.044 176.300 0.006 0.000 0.966 86 D CA 0.636 54.617 54.000 -0.032 0.000 0.864 86 D CB 0.221 40.997 40.800 -0.041 0.000 0.933 86 D HN 0.091 nan 8.370 nan 0.000 0.499 87 V N 1.627 121.583 119.914 0.070 0.000 2.358 87 V HA -0.193 3.913 4.120 -0.023 0.000 0.246 87 V C 1.990 178.144 176.094 0.100 0.000 1.047 87 V CA 1.472 63.851 62.300 0.132 0.000 1.035 87 V CB -0.335 31.610 31.823 0.202 0.000 0.658 87 V HN 0.053 nan 8.190 nan 0.000 0.452 88 D N 0.326 120.771 120.400 0.074 0.000 2.123 88 D HA -0.184 4.442 4.640 -0.023 0.000 0.196 88 D C 2.218 178.548 176.300 0.051 0.000 0.992 88 D CA 1.344 55.382 54.000 0.063 0.000 0.833 88 D CB -0.207 40.618 40.800 0.043 0.000 0.954 88 D HN 0.430 nan 8.370 nan 0.000 0.455 89 K N 0.608 121.020 120.400 0.019 0.000 2.057 89 K HA -0.076 4.230 4.320 -0.023 0.000 0.207 89 K C 2.174 178.782 176.600 0.013 0.000 1.049 89 K CA 1.110 57.400 56.287 0.005 0.000 0.931 89 K CB -0.086 32.387 32.500 -0.044 0.000 0.714 89 K HN 0.030 nan 8.250 nan 0.000 0.440 90 A N 1.433 124.230 122.820 -0.038 0.000 1.902 90 A HA -0.232 4.074 4.320 -0.023 0.000 0.217 90 A C 2.063 179.757 177.584 0.183 0.000 1.181 90 A CA 1.641 53.639 52.037 -0.065 0.000 0.623 90 A CB -0.424 18.384 19.000 -0.320 0.000 0.818 90 A HN 0.391 nan 8.150 nan 0.000 0.443 91 E N -0.208 120.087 120.200 0.159 0.000 2.051 91 E HA -0.131 4.205 4.350 -0.023 0.000 0.192 91 E C 2.187 178.896 176.600 0.181 0.000 0.991 91 E CA 1.082 57.597 56.400 0.191 0.000 0.799 91 E CB -0.266 29.523 29.700 0.148 0.000 0.748 91 E HN 0.532 nan 8.360 nan 0.000 0.449 92 A N 0.162 123.062 122.820 0.134 0.000 1.902 92 A HA -0.216 4.090 4.320 -0.023 0.000 0.217 92 A C 2.055 179.704 177.584 0.109 0.000 1.181 92 A CA 1.561 53.659 52.037 0.102 0.000 0.623 92 A CB -0.955 18.089 19.000 0.073 0.000 0.818 92 A HN 0.576 nan 8.150 nan 0.000 0.443 93 Y N -1.261 119.030 120.300 -0.015 0.000 2.145 93 Y HA -0.252 4.284 4.550 -0.024 0.000 0.286 93 Y C 2.201 178.015 175.900 -0.144 0.000 1.145 93 Y CA 2.161 60.196 58.100 -0.108 0.000 1.148 93 Y CB -0.361 37.985 38.460 -0.191 0.000 0.981 93 Y HN 0.373 nan 8.280 nan 0.000 0.507 94 Y N 0.372 120.801 120.300 0.215 0.000 2.352 94 Y HA -0.215 4.322 4.550 -0.023 0.000 0.292 94 Y C 2.482 178.414 175.900 0.053 0.000 1.136 94 Y CA 1.646 59.833 58.100 0.145 0.000 1.227 94 Y CB -0.428 38.147 38.460 0.192 0.000 0.991 94 Y HN 0.244 nan 8.280 nan 0.000 0.545 95 Q N -0.214 119.686 119.800 0.165 0.000 2.167 95 Q HA -0.226 4.100 4.340 -0.023 0.000 0.202 95 Q C 2.071 178.080 176.000 0.014 0.000 0.970 95 Q CA 1.536 57.391 55.803 0.086 0.000 0.855 95 Q CB -0.081 28.704 28.738 0.078 0.000 0.911 95 Q HN 0.557 nan 8.270 nan 0.000 0.438 96 E N 0.694 120.868 120.200 -0.044 0.000 2.208 96 E HA -0.118 4.218 4.350 -0.023 0.000 0.193 96 E C 1.584 178.106 176.600 -0.130 0.000 0.988 96 E CA 0.331 56.670 56.400 -0.102 0.000 0.828 96 E CB 0.115 29.720 29.700 -0.159 0.000 0.763 96 E HN 0.321 nan 8.360 nan 0.000 0.478 97 L N -0.153 120.977 121.223 -0.155 0.000 2.551 97 L HA 0.066 4.392 4.340 -0.023 0.000 0.228 97 L C 1.317 178.156 176.870 -0.052 0.000 1.153 97 L CA 0.553 55.315 54.840 -0.130 0.000 0.851 97 L CB -0.186 41.785 42.059 -0.146 0.000 0.959 97 L HN 0.412 nan 8.230 nan 0.000 0.451 98 G N -0.499 108.289 108.800 -0.019 0.000 2.160 98 G HA2 -0.254 3.692 3.960 -0.023 0.000 0.244 98 G HA3 -0.254 3.692 3.960 -0.023 0.000 0.244 98 G C 0.094 175.008 174.900 0.022 0.000 1.022 98 G CA -0.002 45.097 45.100 -0.002 0.000 0.741 98 G HN 0.339 nan 8.290 nan 0.000 0.508 99 C N -0.355 118.987 119.300 0.070 0.000 2.364 99 C HA 0.708 5.154 4.460 -0.023 0.000 0.356 99 C C 1.214 176.251 174.990 0.080 0.000 1.201 99 C CA -0.918 58.153 59.018 0.087 0.000 2.227 99 C CB 1.142 28.996 27.740 0.190 0.000 2.387 99 C HN 0.661 nan 8.230 nan 0.000 0.546 100 R N 1.283 121.811 120.500 0.046 0.000 2.491 100 R HA 0.441 4.767 4.340 -0.023 0.000 0.283 100 R C 0.089 176.423 176.300 0.056 0.000 1.072 100 R CA 0.531 56.657 56.100 0.043 0.000 1.048 100 R CB 0.531 30.842 30.300 0.018 0.000 0.983 100 R HN 0.982 nan 8.270 nan 0.000 0.450 101 T N 0.013 114.613 114.554 0.077 0.000 2.903 101 T HA 0.416 4.752 4.350 -0.023 0.000 0.299 101 T C -0.962 173.812 174.700 0.123 0.000 1.093 101 T CA -0.986 61.174 62.100 0.101 0.000 1.002 101 T CB 1.980 70.929 68.868 0.135 0.000 1.127 101 T HN 0.620 nan 8.240 nan 0.000 0.488 102 E N 0.546 120.850 120.200 0.174 0.000 2.275 102 E HA 0.556 4.892 4.350 -0.023 0.000 0.270 102 E C -1.336 175.469 176.600 0.342 0.000 0.882 102 E CA -0.833 55.715 56.400 0.248 0.000 0.758 102 E CB 1.866 31.761 29.700 0.325 0.000 1.195 102 E HN 0.608 nan 8.360 nan 0.000 0.419 103 R N 3.097 123.738 120.500 0.235 0.000 2.437 103 R HA 0.438 4.764 4.340 -0.023 0.000 0.310 103 R C -1.171 175.169 176.300 0.067 0.000 0.955 103 R CA -0.421 55.801 56.100 0.204 0.000 0.851 103 R CB 1.014 31.402 30.300 0.147 0.000 1.161 103 R HN 0.430 nan 8.270 nan 0.000 0.446 104 R N 4.145 124.642 120.500 -0.005 0.000 2.435 104 R HA 0.244 4.570 4.340 -0.023 0.000 0.308 104 R C 0.220 176.485 176.300 -0.059 0.000 0.975 104 R CA -0.897 55.090 56.100 -0.189 0.000 0.867 104 R CB 1.582 31.495 30.300 -0.645 0.000 1.171 104 R HN 0.478 nan 8.270 nan 0.000 0.470 105 K N 0.902 121.284 120.400 -0.030 0.000 2.209 105 K HA -0.107 4.199 4.320 -0.023 0.000 0.204 105 K C 0.153 176.754 176.600 0.003 0.000 1.048 105 K CA 1.388 57.681 56.287 0.011 0.000 0.940 105 K CB 0.316 32.821 32.500 0.008 0.000 0.729 105 K HN 0.532 nan 8.250 nan 0.000 0.451 106 D N -0.279 120.095 120.400 -0.044 0.000 2.538 106 D HA 0.170 4.796 4.640 -0.023 0.000 0.231 106 D C 0.358 176.618 176.300 -0.067 0.000 1.229 106 D CA 0.214 54.185 54.000 -0.048 0.000 0.828 106 D CB 0.758 41.520 40.800 -0.062 0.000 1.035 106 D HN 0.212 nan 8.370 nan 0.000 0.495 107 G N 0.269 109.031 108.800 -0.063 0.000 2.730 107 G HA2 -0.267 3.679 3.960 -0.023 0.000 0.686 107 G HA3 -0.267 3.679 3.960 -0.023 0.000 0.686 107 G C 0.085 174.914 174.900 -0.117 0.000 1.343 107 G CA -0.806 44.287 45.100 -0.010 0.000 0.826 107 G HN 0.148 nan 8.290 nan 0.000 0.582 108 F N 0.132 120.103 119.950 0.036 0.000 2.446 108 F HA 0.364 4.876 4.527 -0.024 0.000 0.292 108 F C 1.781 177.598 175.800 0.029 0.000 1.096 108 F CA 1.199 59.223 58.000 0.039 0.000 1.438 108 F CB 0.507 39.544 39.000 0.062 0.000 1.107 108 F HN 0.714 nan 8.300 nan 0.000 0.546 109 V N -2.445 117.589 119.914 0.199 0.000 3.001 109 V HA 0.468 4.574 4.120 -0.023 0.000 0.314 109 V C -0.438 175.680 176.094 0.041 0.000 1.099 109 V CA -1.780 60.609 62.300 0.148 0.000 0.989 109 V CB 1.575 33.467 31.823 0.115 0.000 1.040 109 V HN -0.108 nan 8.190 nan 0.000 0.434 110 K N 1.300 121.683 120.400 -0.029 0.000 2.414 110 K HA 0.469 4.775 4.320 -0.023 0.000 0.272 110 K C 1.214 177.499 176.600 -0.525 0.000 0.993 110 K CA 0.959 57.005 56.287 -0.401 0.000 0.964 110 K CB 0.481 32.524 32.500 -0.762 0.000 0.925 110 K HN 1.648 nan 8.250 nan 0.000 0.487 111 G N 1.445 109.858 108.800 -0.645 0.000 2.179 111 G HA2 -0.212 3.734 3.960 -0.023 0.000 0.260 111 G HA3 -0.212 3.734 3.960 -0.023 0.000 0.260 111 G C 0.006 174.683 174.900 -0.372 0.000 0.977 111 G CA -0.184 44.453 45.100 -0.771 0.000 0.641 111 G HN 0.417 nan 8.290 nan 0.000 0.533 112 I N 1.004 121.419 120.570 -0.260 0.000 2.474 112 I HA 0.609 4.765 4.170 -0.023 0.000 0.294 112 I C 1.235 177.298 176.117 -0.089 0.000 1.005 112 I CA -0.027 61.138 61.300 -0.225 0.000 1.113 112 I CB 1.068 38.901 38.000 -0.279 0.000 1.289 112 I HN 0.109 nan 8.210 nan 0.000 0.436 113 G N 3.586 112.384 108.800 -0.004 0.000 2.975 113 G HA2 0.053 3.999 3.960 -0.023 0.000 0.159 113 G HA3 0.053 3.999 3.960 -0.023 0.000 0.159 113 G C -0.447 174.524 174.900 0.118 0.000 1.525 113 G CA -0.131 44.998 45.100 0.048 0.000 1.075 113 G HN 0.572 nan 8.290 nan 0.000 0.574 114 D N 0.683 121.173 120.400 0.150 0.000 2.581 114 D HA 0.385 5.011 4.640 -0.023 0.000 0.238 114 D C 0.079 176.547 176.300 0.280 0.000 1.145 114 D CA 0.959 55.067 54.000 0.180 0.000 0.866 114 D CB 0.220 41.125 40.800 0.175 0.000 1.151 114 D HN 0.559 nan 8.370 nan 0.000 0.500 115 A N 3.567 126.566 122.820 0.298 0.000 2.549 115 A HA 0.599 4.905 4.320 -0.023 0.000 0.297 115 A C -1.676 176.185 177.584 0.462 0.000 1.061 115 A CA -0.851 51.442 52.037 0.427 0.000 0.690 115 A CB 1.424 20.718 19.000 0.491 0.000 1.287 115 A HN 0.546 nan 8.150 nan 0.000 0.402 116 L N 1.484 122.969 121.223 0.438 0.000 2.333 116 L HA 0.743 5.069 4.340 -0.023 0.000 0.280 116 L C -0.232 176.805 176.870 0.278 0.000 1.004 116 L CA -0.122 54.949 54.840 0.386 0.000 0.820 116 L CB 1.374 43.647 42.059 0.357 0.000 1.247 116 L HN 0.761 nan 8.230 nan 0.000 0.416 117 R N 3.872 124.452 120.500 0.134 0.000 2.589 117 R HA 0.837 5.163 4.340 -0.023 0.000 0.293 117 R C -1.238 175.059 176.300 -0.005 0.000 0.963 117 R CA -0.837 55.209 56.100 -0.090 0.000 0.905 117 R CB 2.224 32.214 30.300 -0.517 0.000 1.144 117 R HN 0.587 nan 8.270 nan 0.000 0.459 118 V N -1.357 118.530 119.914 -0.045 0.000 2.962 118 V HA 0.474 4.580 4.120 -0.023 0.000 0.313 118 V C -0.666 175.371 176.094 -0.095 0.000 1.099 118 V CA -1.046 61.209 62.300 -0.076 0.000 0.971 118 V CB 2.227 33.898 31.823 -0.253 0.000 1.028 118 V HN 0.732 nan 8.190 nan 0.000 0.430 119 E N 3.485 123.643 120.200 -0.071 0.000 2.001 119 E HA 0.257 4.593 4.350 -0.023 0.000 0.279 119 E C -0.672 175.880 176.600 -0.080 0.000 1.045 119 E CA -0.440 55.910 56.400 -0.083 0.000 0.833 119 E CB 0.762 30.422 29.700 -0.066 0.000 1.077 119 E HN 0.917 nan 8.360 nan 0.000 0.397 120 D N 3.440 123.762 120.400 -0.130 0.000 2.384 120 D HA 0.040 4.665 4.640 -0.023 0.000 0.244 120 D C -1.725 174.494 176.300 -0.134 0.000 1.251 120 D CA -1.939 52.008 54.000 -0.089 0.000 0.961 120 D CB 0.629 41.301 40.800 -0.214 0.000 1.116 120 D HN 0.035 nan 8.370 nan 0.000 0.484 121 P HA 0.028 nan 4.420 nan 0.000 0.225 121 P C 0.962 178.130 177.300 -0.219 0.000 1.148 121 P CA 0.903 63.836 63.100 -0.278 0.000 0.779 121 P CB 0.083 31.502 31.700 -0.469 0.000 0.780 122 L N -2.494 118.623 121.223 -0.177 0.000 2.607 122 L HA 0.319 4.645 4.340 -0.023 0.000 0.228 122 L C 1.347 178.194 176.870 -0.038 0.000 1.123 122 L CA 0.498 55.336 54.840 -0.003 0.000 0.890 122 L CB -0.781 41.386 42.059 0.179 0.000 1.103 122 L HN 0.101 nan 8.230 nan 0.000 0.468 123 G N 0.055 108.776 108.800 -0.130 0.000 2.143 123 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.249 123 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.249 123 G C -0.005 174.660 174.900 -0.391 0.000 0.981 123 G CA -0.332 44.616 45.100 -0.254 0.000 0.665 123 G HN 0.197 nan 8.290 nan 0.000 0.528 124 F N 1.561 121.383 119.950 -0.214 0.000 2.385 124 F HA 0.519 5.031 4.527 -0.024 0.000 0.336 124 F C -1.555 174.117 175.800 -0.212 0.000 1.100 124 F CA -2.349 55.527 58.000 -0.207 0.000 1.116 124 F CB 1.779 40.643 39.000 -0.227 0.000 1.166 124 F HN -0.132 nan 8.300 nan 0.000 0.511 125 P HA 0.086 nan 4.420 nan 0.000 0.274 125 P C -1.353 175.997 177.300 0.083 0.000 1.470 125 P CA -0.017 63.069 63.100 -0.023 0.000 1.001 125 P CB 0.048 31.694 31.700 -0.091 0.000 1.332 126 Y N 1.300 121.521 120.300 -0.132 0.000 2.334 126 Y HA 0.416 4.951 4.550 -0.024 0.000 0.328 126 Y C 1.008 176.712 175.900 -0.327 0.000 1.130 126 Y CA -1.494 56.476 58.100 -0.216 0.000 1.163 126 Y CB 1.399 39.777 38.460 -0.136 0.000 1.207 126 Y HN 0.391 nan 8.280 nan 0.000 0.471 127 E N 2.479 122.486 120.200 -0.322 0.000 2.212 127 E HA 0.535 4.871 4.350 -0.023 0.000 0.268 127 E C -1.935 174.416 176.600 -0.415 0.000 0.902 127 E CA -0.536 55.709 56.400 -0.257 0.000 0.779 127 E CB 1.037 30.625 29.700 -0.186 0.000 1.172 127 E HN 0.379 nan 8.360 nan 0.000 0.409 128 F N 4.521 124.614 119.950 0.238 0.000 2.507 128 F HA 0.509 5.022 4.527 -0.022 0.000 0.325 128 F C -0.467 175.543 175.800 0.349 0.000 1.116 128 F CA -0.774 57.376 58.000 0.249 0.000 0.930 128 F CB 1.107 40.219 39.000 0.185 0.000 1.146 128 F HN 0.365 nan 8.300 nan 0.000 0.447 129 F N 1.223 121.365 119.950 0.321 0.000 2.645 129 F HA 0.615 5.128 4.527 -0.023 0.000 0.310 129 F C -0.881 175.096 175.800 0.295 0.000 1.102 129 F CA -1.309 56.860 58.000 0.282 0.000 0.952 129 F CB 1.123 40.261 39.000 0.229 0.000 1.326 129 F HN 0.376 nan 8.300 nan 0.000 0.456 130 F N 0.753 120.804 119.950 0.168 0.000 2.480 130 F HA 0.444 4.957 4.527 -0.023 0.000 0.280 130 F C 0.623 176.610 175.800 0.312 0.000 1.002 130 F CA 0.427 58.480 58.000 0.088 0.000 1.325 130 F CB 0.064 39.116 39.000 0.087 0.000 1.134 130 F HN 0.525 nan 8.300 nan 0.000 0.646 131 E N 1.716 122.066 120.200 0.251 0.000 2.366 131 E HA 0.246 4.582 4.350 -0.023 0.000 0.266 131 E C -0.581 176.087 176.600 0.114 0.000 1.015 131 E CA 0.379 56.845 56.400 0.109 0.000 0.906 131 E CB 0.642 30.465 29.700 0.204 0.000 0.979 131 E HN 0.124 nan 8.360 nan 0.000 0.443 132 T N 1.972 116.535 114.554 0.016 0.000 3.012 132 T HA 0.143 4.479 4.350 -0.023 0.000 0.330 132 T C -0.779 173.951 174.700 0.051 0.000 1.321 132 T CA -0.738 61.365 62.100 0.004 0.000 1.067 132 T CB 1.375 70.264 68.868 0.035 0.000 1.235 132 T HN 0.275 nan 8.240 nan 0.000 0.479 133 T N 4.830 119.380 114.554 -0.007 0.000 2.817 133 T HA 0.215 4.551 4.350 -0.023 0.000 0.295 133 T C 0.234 175.067 174.700 0.221 0.000 0.958 133 T CA 0.189 62.314 62.100 0.041 0.000 1.157 133 T CB -0.322 68.520 68.868 -0.043 0.000 0.898 133 T HN 0.519 nan 8.240 nan 0.000 0.536 134 H N 0.935 120.047 119.070 0.070 0.000 2.629 134 H HA 0.473 5.015 4.556 -0.023 0.000 0.357 134 H C 0.579 175.968 175.328 0.101 0.000 1.121 134 H CA -1.008 55.116 56.048 0.127 0.000 1.406 134 H CB 0.916 30.787 29.762 0.182 0.000 1.456 134 H HN 0.447 nan 8.280 nan 0.000 0.579 135 V N -0.652 119.386 119.914 0.207 0.000 3.164 135 V HA 0.271 4.377 4.120 -0.023 0.000 0.313 135 V C 0.018 176.167 176.094 0.091 0.000 1.188 135 V CA -1.277 61.091 62.300 0.113 0.000 1.058 135 V CB 1.847 33.693 31.823 0.038 0.000 1.110 135 V HN 0.795 nan 8.190 nan 0.000 0.453 136 E N 1.249 121.476 120.200 0.045 0.000 2.498 136 E HA 0.063 4.399 4.350 -0.023 0.000 0.252 136 E C 0.019 176.615 176.600 -0.007 0.000 1.025 136 E CA -0.110 56.301 56.400 0.019 0.000 0.938 136 E CB 0.424 30.120 29.700 -0.006 0.000 0.947 136 E HN 0.596 nan 8.360 nan 0.000 0.478 137 R N 4.947 125.456 120.500 0.015 0.000 2.316 137 R HA 0.088 4.414 4.340 -0.023 0.000 0.314 137 R C 0.510 176.772 176.300 -0.063 0.000 1.069 137 R CA -0.169 55.934 56.100 0.006 0.000 0.959 137 R CB 0.379 30.702 30.300 0.037 0.000 0.987 137 R HN 0.639 nan 8.270 nan 0.000 0.446 138 L N 5.408 126.479 121.223 -0.254 0.000 2.653 138 L HA 0.049 4.375 4.340 -0.023 0.000 0.232 138 L C 1.656 177.917 176.870 -1.015 0.000 1.169 138 L CA -0.303 54.210 54.840 -0.544 0.000 0.951 138 L CB -0.437 41.231 42.059 -0.652 0.000 1.181 138 L HN 0.737 nan 8.230 nan 0.000 0.460 139 H N -0.246 118.382 119.070 -0.737 0.000 2.489 139 H HA -0.087 4.455 4.556 -0.024 0.000 0.293 139 H C 1.312 176.307 175.328 -0.554 0.000 1.066 139 H CA 1.036 56.690 56.048 -0.657 0.000 1.305 139 H CB -0.043 29.598 29.762 -0.202 0.000 1.386 139 H HN 0.430 nan 8.280 nan 0.000 0.551 140 M N 0.679 119.716 119.600 -0.937 0.000 2.496 140 M HA 0.225 4.691 4.480 -0.023 0.000 0.330 140 M C 0.076 176.070 176.300 -0.511 0.000 1.133 140 M CA -0.193 54.658 55.300 -0.748 0.000 0.964 140 M CB 0.948 33.235 32.600 -0.522 0.000 1.401 140 M HN -0.115 nan 8.290 nan 0.000 0.520 141 R N 0.602 120.830 120.500 -0.453 0.000 4.138 141 R HA 0.111 4.437 4.340 -0.023 0.000 0.206 141 R C -0.035 176.361 176.300 0.160 0.000 1.667 141 R CA 0.067 56.102 56.100 -0.110 0.000 1.481 141 R CB -0.863 29.362 30.300 -0.126 0.000 1.388 141 R HN 0.374 nan 8.270 nan 0.000 0.776 142 Y N 0.580 121.022 120.300 0.237 0.000 2.497 142 Y HA -0.169 4.367 4.550 -0.024 0.000 0.292 142 Y C 1.970 177.983 175.900 0.187 0.000 1.137 142 Y CA 1.026 59.257 58.100 0.219 0.000 1.285 142 Y CB 0.006 38.495 38.460 0.048 0.000 0.991 142 Y HN 0.395 nan 8.280 nan 0.000 0.556 143 D N 0.003 120.564 120.400 0.269 0.000 2.309 143 D HA -0.157 4.469 4.640 -0.023 0.000 0.212 143 D C 1.358 177.775 176.300 0.196 0.000 0.968 143 D CA 1.121 55.235 54.000 0.190 0.000 0.882 143 D CB -0.406 40.472 40.800 0.129 0.000 0.918 143 D HN 0.394 nan 8.370 nan 0.000 0.503 144 L N -1.310 120.068 121.223 0.258 0.000 2.616 144 L HA 0.170 4.496 4.340 -0.023 0.000 0.229 144 L C 0.419 177.459 176.870 0.284 0.000 1.110 144 L CA -0.591 54.416 54.840 0.278 0.000 0.884 144 L CB -0.185 42.070 42.059 0.327 0.000 1.115 144 L HN -0.100 nan 8.230 nan 0.000 0.481 145 Y N 2.247 122.613 120.300 0.111 0.000 2.544 145 Y HA 0.100 4.637 4.550 -0.021 0.000 0.330 145 Y C 0.920 176.791 175.900 -0.048 0.000 1.136 145 Y CA -0.451 57.572 58.100 -0.128 0.000 1.417 145 Y CB 0.756 39.156 38.460 -0.101 0.000 1.229 145 Y HN 0.018 nan 8.280 nan 0.000 0.532 146 S N 4.346 119.800 115.700 -0.410 0.000 2.646 146 S HA 0.550 5.006 4.470 -0.023 0.000 0.276 146 S C 1.075 175.446 174.600 -0.381 0.000 1.222 146 S CA -0.357 57.669 58.200 -0.289 0.000 1.014 146 S CB 1.455 64.507 63.200 -0.247 0.000 0.991 146 S HN 0.993 nan 8.310 nan 0.000 0.533 147 A N 2.390 125.121 122.820 -0.148 0.000 2.076 147 A HA 0.159 4.465 4.320 -0.023 0.000 0.220 147 A C 1.651 179.176 177.584 -0.098 0.000 1.160 147 A CA 1.427 53.433 52.037 -0.053 0.000 0.653 147 A CB -1.152 17.851 19.000 0.005 0.000 0.801 147 A HN 1.256 nan 8.150 nan 0.000 0.455 148 G N -0.748 107.938 108.800 -0.189 0.000 3.805 148 G HA2 0.375 4.321 3.960 -0.023 0.000 0.290 148 G HA3 0.375 4.321 3.960 -0.023 0.000 0.290 148 G C -0.042 174.697 174.900 -0.268 0.000 1.077 148 G CA -0.048 44.943 45.100 -0.181 0.000 0.852 148 G HN 0.376 nan 8.290 nan 0.000 0.531 149 E N 1.092 121.018 120.200 -0.457 0.000 2.480 149 E HA 0.141 4.476 4.350 -0.023 0.000 0.258 149 E C 0.267 176.689 176.600 -0.297 0.000 0.984 149 E CA -0.017 56.068 56.400 -0.526 0.000 0.930 149 E CB 0.254 29.280 29.700 -1.124 0.000 0.936 149 E HN 0.166 nan 8.360 nan 0.000 0.466 150 L N 5.867 126.979 121.223 -0.185 0.000 2.278 150 L HA 0.124 4.450 4.340 -0.023 0.000 0.287 150 L C 1.244 178.143 176.870 0.048 0.000 1.072 150 L CA -0.528 54.273 54.840 -0.065 0.000 0.819 150 L CB 0.762 42.737 42.059 -0.141 0.000 1.176 150 L HN 0.620 nan 8.230 nan 0.000 0.435 151 V N 0.883 120.831 119.914 0.056 0.000 2.949 151 V HA 0.260 4.366 4.120 -0.023 0.000 0.245 151 V C 0.834 177.037 176.094 0.182 0.000 1.086 151 V CA 0.211 62.581 62.300 0.116 0.000 1.097 151 V CB -0.144 31.602 31.823 -0.129 0.000 0.762 151 V HN 0.820 nan 8.190 nan 0.000 0.470 152 R N -0.098 120.514 120.500 0.188 0.000 2.739 152 R HA 0.620 4.946 4.340 -0.023 0.000 0.271 152 R C -1.729 174.675 176.300 0.174 0.000 1.010 152 R CA -0.932 55.266 56.100 0.162 0.000 0.897 152 R CB 2.310 32.670 30.300 0.100 0.000 1.236 152 R HN 0.233 nan 8.270 nan 0.000 0.466 153 L N 1.191 122.425 121.223 0.018 0.000 2.331 153 L HA 0.168 4.494 4.340 -0.023 0.000 0.278 153 L C 0.218 176.891 176.870 -0.329 0.000 1.106 153 L CA 0.769 55.394 54.840 -0.359 0.000 0.824 153 L CB 0.994 42.827 42.059 -0.377 0.000 1.142 153 L HN 0.772 nan 8.230 nan 0.000 0.443 154 D N 1.780 121.912 120.400 -0.447 0.000 2.615 154 D HA 0.105 4.731 4.640 -0.023 0.000 0.259 154 D C -0.296 175.735 176.300 -0.447 0.000 0.999 154 D CA 0.879 54.673 54.000 -0.344 0.000 0.938 154 D CB 0.330 40.979 40.800 -0.251 0.000 1.121 154 D HN 0.756 nan 8.370 nan 0.000 0.487 155 H N -2.931 115.728 119.070 -0.685 0.000 2.967 155 H HA 0.285 4.828 4.556 -0.022 0.000 0.318 155 H C -1.450 173.458 175.328 -0.699 0.000 1.375 155 H CA -0.869 54.716 56.048 -0.772 0.000 1.132 155 H CB -0.043 29.197 29.762 -0.870 0.000 1.848 155 H HN -0.098 nan 8.280 nan 0.000 0.524 156 F N 0.352 120.213 119.950 -0.148 0.000 2.497 156 F HA 0.456 4.968 4.527 -0.024 0.000 0.331 156 F C 0.562 176.273 175.800 -0.149 0.000 1.060 156 F CA -0.912 56.968 58.000 -0.200 0.000 0.989 156 F CB 1.224 40.082 39.000 -0.237 0.000 1.245 156 F HN 0.514 nan 8.300 nan 0.000 0.486 157 N N 1.060 119.685 118.700 -0.124 0.000 2.454 157 N HA 0.223 4.949 4.740 -0.023 0.000 0.291 157 N C -1.838 173.542 175.510 -0.216 0.000 1.079 157 N CA -0.440 52.432 53.050 -0.298 0.000 0.893 157 N CB 1.726 39.790 38.487 -0.705 0.000 1.512 157 N HN 0.704 nan 8.380 nan 0.000 0.497 158 Q N 1.339 121.002 119.800 -0.227 0.000 2.312 158 Q HA 0.510 4.836 4.340 -0.023 0.000 0.263 158 Q C -0.538 175.417 176.000 -0.074 0.000 0.995 158 Q CA -0.977 54.693 55.803 -0.221 0.000 0.853 158 Q CB 2.717 31.046 28.738 -0.682 0.000 1.300 158 Q HN 0.278 nan 8.270 nan 0.000 0.448 159 V N 1.869 121.861 119.914 0.130 0.000 2.383 159 V HA 0.497 4.603 4.120 -0.023 0.000 0.275 159 V C -0.034 176.187 176.094 0.210 0.000 1.036 159 V CA -0.272 62.102 62.300 0.122 0.000 0.889 159 V CB 1.338 33.229 31.823 0.113 0.000 0.985 159 V HN 0.776 nan 8.190 nan 0.000 0.459 160 T N 6.257 120.882 114.554 0.118 0.000 2.933 160 T HA 0.479 4.815 4.350 -0.023 0.000 0.305 160 T C -2.121 172.608 174.700 0.049 0.000 1.092 160 T CA -1.419 60.755 62.100 0.124 0.000 1.008 160 T CB 2.442 71.403 68.868 0.155 0.000 1.102 160 T HN 0.431 nan 8.240 nan 0.000 0.469 161 P HA 0.084 nan 4.420 nan 0.000 0.221 161 P C 0.017 177.312 177.300 -0.008 0.000 1.150 161 P CA 0.861 63.965 63.100 0.007 0.000 0.800 161 P CB 0.269 31.967 31.700 -0.003 0.000 0.787 162 D N -0.308 120.090 120.400 -0.004 0.000 2.446 162 D HA 0.136 4.762 4.640 -0.023 0.000 0.251 162 D C 1.091 177.386 176.300 -0.009 0.000 1.137 162 D CA -0.590 53.401 54.000 -0.015 0.000 0.890 162 D CB 1.294 42.087 40.800 -0.012 0.000 1.071 162 D HN -0.304 nan 8.370 nan 0.000 0.528 163 V N 4.910 124.810 119.914 -0.023 0.000 2.379 163 V HA -0.064 4.042 4.120 -0.023 0.000 0.245 163 V C -0.885 175.209 176.094 0.001 0.000 1.044 163 V CA 1.211 63.501 62.300 -0.017 0.000 1.036 163 V CB -0.958 30.848 31.823 -0.028 0.000 0.664 163 V HN 0.467 nan 8.190 nan 0.000 0.453 164 P HA -0.156 nan 4.420 nan 0.000 0.217 164 P C 1.734 179.051 177.300 0.029 0.000 1.150 164 P CA 1.325 64.434 63.100 0.015 0.000 0.832 164 P CB -0.081 31.624 31.700 0.007 0.000 0.787 165 R N -0.151 120.364 120.500 0.024 0.000 2.081 165 R HA -0.085 4.241 4.340 -0.023 0.000 0.235 165 R C 2.305 178.651 176.300 0.078 0.000 1.131 165 R CA 2.035 58.156 56.100 0.035 0.000 0.960 165 R CB -1.207 29.100 30.300 0.013 0.000 0.856 165 R HN 0.152 nan 8.270 nan 0.000 0.436 166 G N 0.553 109.401 108.800 0.080 0.000 2.403 166 G HA2 -0.268 3.678 3.960 -0.023 0.000 0.216 166 G HA3 -0.268 3.678 3.960 -0.023 0.000 0.216 166 G C 1.490 176.470 174.900 0.134 0.000 1.154 166 G CA 0.547 45.739 45.100 0.153 0.000 0.784 166 G HN 0.345 nan 8.290 nan 0.000 0.538 167 R N 0.805 121.339 120.500 0.057 0.000 2.081 167 R HA -0.076 4.250 4.340 -0.023 0.000 0.235 167 R C 2.413 178.737 176.300 0.041 0.000 1.131 167 R CA 1.868 57.984 56.100 0.027 0.000 0.960 167 R CB -0.351 29.967 30.300 0.030 0.000 0.856 167 R HN 0.364 nan 8.270 nan 0.000 0.436 168 K N -0.291 120.150 120.400 0.069 0.000 2.057 168 K HA -0.245 4.061 4.320 -0.023 0.000 0.207 168 K C 2.166 178.826 176.600 0.100 0.000 1.049 168 K CA 1.750 58.081 56.287 0.073 0.000 0.931 168 K CB -0.465 32.078 32.500 0.071 0.000 0.714 168 K HN 0.315 nan 8.250 nan 0.000 0.440 169 Y N 1.499 121.811 120.300 0.021 0.000 2.145 169 Y HA -0.178 4.357 4.550 -0.024 0.000 0.286 169 Y C 1.650 177.591 175.900 0.067 0.000 1.145 169 Y CA 1.560 59.684 58.100 0.040 0.000 1.148 169 Y CB -0.378 38.099 38.460 0.028 0.000 0.981 169 Y HN 0.016 nan 8.280 nan 0.000 0.507 170 L N 0.193 121.174 121.223 -0.405 0.000 2.141 170 L HA -0.142 4.184 4.340 -0.023 0.000 0.209 170 L C 2.405 179.229 176.870 -0.077 0.000 1.094 170 L CA 1.529 56.110 54.840 -0.432 0.000 0.763 170 L CB -0.556 41.223 42.059 -0.467 0.000 0.908 170 L HN 0.273 nan 8.230 nan 0.000 0.437 171 E N 0.153 120.336 120.200 -0.029 0.000 2.077 171 E HA -0.221 4.114 4.350 -0.023 0.000 0.193 171 E C 1.690 178.292 176.600 0.004 0.000 0.989 171 E CA 1.287 57.697 56.400 0.017 0.000 0.800 171 E CB -0.039 29.676 29.700 0.024 0.000 0.746 171 E HN 0.446 nan 8.360 nan 0.000 0.452 172 D N 0.677 121.085 120.400 0.013 0.000 2.178 172 D HA -0.132 4.494 4.640 -0.023 0.000 0.201 172 D C 1.775 178.086 176.300 0.017 0.000 0.980 172 D CA 0.642 54.672 54.000 0.050 0.000 0.842 172 D CB -0.059 40.813 40.800 0.120 0.000 0.948 172 D HN 0.145 nan 8.370 nan 0.000 0.472 173 L N -0.569 120.618 121.223 -0.059 0.000 2.552 173 L HA 0.040 4.366 4.340 -0.023 0.000 0.227 173 L C 1.271 178.030 176.870 -0.185 0.000 1.146 173 L CA 0.911 55.633 54.840 -0.196 0.000 0.858 173 L CB 0.005 41.962 42.059 -0.170 0.000 0.969 173 L HN 0.229 nan 8.230 nan 0.000 0.451 174 G N -1.105 107.624 108.800 -0.119 0.000 2.184 174 G HA2 -0.259 3.687 3.960 -0.023 0.000 0.206 174 G HA3 -0.259 3.687 3.960 -0.023 0.000 0.206 174 G C 0.157 174.897 174.900 -0.267 0.000 0.995 174 G CA -0.464 44.513 45.100 -0.206 0.000 0.651 174 G HN 0.185 nan 8.290 nan 0.000 0.511 175 F N 1.073 120.889 119.950 -0.223 0.000 2.459 175 F HA 0.582 5.095 4.527 -0.023 0.000 0.346 175 F C 1.156 176.841 175.800 -0.192 0.000 1.128 175 F CA 0.007 57.869 58.000 -0.231 0.000 1.268 175 F CB 0.716 39.605 39.000 -0.185 0.000 1.161 175 F HN 0.104 nan 8.300 nan 0.000 0.583 176 R N 1.879 122.333 120.500 -0.076 0.000 2.494 176 R HA 0.552 4.878 4.340 -0.023 0.000 0.305 176 R C -1.557 174.826 176.300 0.138 0.000 0.959 176 R CA -0.713 55.390 56.100 0.006 0.000 0.864 176 R CB 1.321 31.606 30.300 -0.025 0.000 1.159 176 R HN 0.524 nan 8.270 nan 0.000 0.446 177 V N 4.524 124.518 119.914 0.135 0.000 2.529 177 V HA 0.005 4.111 4.120 -0.023 0.000 0.292 177 V C 1.338 177.545 176.094 0.187 0.000 1.028 177 V CA 0.605 63.006 62.300 0.169 0.000 1.074 177 V CB 1.084 32.989 31.823 0.137 0.000 0.958 177 V HN 1.087 nan 8.190 nan 0.000 0.481 178 T N 1.324 116.006 114.554 0.215 0.000 3.046 178 T HA 0.280 4.616 4.350 -0.023 0.000 0.242 178 T C 0.408 175.202 174.700 0.156 0.000 1.018 178 T CA -0.010 62.195 62.100 0.175 0.000 1.131 178 T CB 0.441 69.386 68.868 0.128 0.000 0.904 178 T HN 0.634 nan 8.240 nan 0.000 0.459 179 E N 1.220 121.524 120.200 0.172 0.000 2.408 179 E HA 0.534 4.870 4.350 -0.023 0.000 0.275 179 E C -1.797 174.989 176.600 0.310 0.000 0.935 179 E CA -0.826 55.660 56.400 0.142 0.000 0.775 179 E CB 2.276 31.903 29.700 -0.123 0.000 1.277 179 E HN 0.507 nan 8.360 nan 0.000 0.455 180 D N -0.046 120.545 120.400 0.319 0.000 2.643 180 D HA 0.492 5.118 4.640 -0.023 0.000 0.283 180 D C -0.932 175.619 176.300 0.420 0.000 1.242 180 D CA -0.602 53.658 54.000 0.435 0.000 0.863 180 D CB 0.798 41.785 40.800 0.312 0.000 1.382 180 D HN 0.317 nan 8.370 nan 0.000 0.444 181 I N 0.179 121.011 120.570 0.436 0.000 2.466 181 I HA 0.362 4.518 4.170 -0.023 0.000 0.289 181 I C -0.449 175.900 176.117 0.387 0.000 1.026 181 I CA -0.473 61.059 61.300 0.386 0.000 1.078 181 I CB 1.619 39.830 38.000 0.351 0.000 1.249 181 I HN 0.207 nan 8.210 nan 0.000 0.429 182 Q N 3.922 123.932 119.800 0.351 0.000 2.544 182 Q HA 0.425 4.751 4.340 -0.023 0.000 0.291 182 Q C -1.590 174.624 176.000 0.356 0.000 1.068 182 Q CA -1.025 54.988 55.803 0.351 0.000 0.785 182 Q CB 2.923 31.794 28.738 0.222 0.000 1.481 182 Q HN 0.666 nan 8.270 nan 0.000 0.430 183 D N -1.092 119.533 120.400 0.375 0.000 2.616 183 D HA 0.106 4.732 4.640 -0.023 0.000 0.260 183 D C 0.064 176.505 176.300 0.236 0.000 1.158 183 D CA -0.478 53.715 54.000 0.321 0.000 1.085 183 D CB 0.291 41.326 40.800 0.393 0.000 1.222 183 D HN 0.543 nan 8.370 nan 0.000 0.626 184 D N -1.764 118.771 120.400 0.225 0.000 2.340 184 D HA -0.037 4.589 4.640 -0.023 0.000 0.220 184 D C 0.263 176.636 176.300 0.121 0.000 1.039 184 D CA 0.321 54.414 54.000 0.155 0.000 0.866 184 D CB -0.197 40.686 40.800 0.137 0.000 0.913 184 D HN 0.574 nan 8.370 nan 0.000 0.523 185 E N -0.661 119.619 120.200 0.134 0.000 2.603 185 E HA 0.362 4.698 4.350 -0.023 0.000 0.211 185 E C 0.796 177.440 176.600 0.074 0.000 0.995 185 E CA 0.069 56.528 56.400 0.098 0.000 0.990 185 E CB 0.735 30.501 29.700 0.110 0.000 1.036 185 E HN 0.310 nan 8.360 nan 0.000 0.475 186 G N 1.208 110.053 108.800 0.076 0.000 2.176 186 G HA2 -0.235 3.711 3.960 -0.023 0.000 0.232 186 G HA3 -0.235 3.711 3.960 -0.023 0.000 0.232 186 G C 0.408 175.315 174.900 0.011 0.000 0.986 186 G CA 0.191 45.318 45.100 0.045 0.000 0.643 186 G HN 0.228 nan 8.290 nan 0.000 0.522 187 T N 1.835 116.387 114.554 -0.003 0.000 2.806 187 T HA 0.565 4.901 4.350 -0.023 0.000 0.290 187 T C 0.196 174.780 174.700 -0.194 0.000 0.966 187 T CA 0.374 62.374 62.100 -0.167 0.000 1.060 187 T CB 1.644 70.319 68.868 -0.321 0.000 0.927 187 T HN 0.171 nan 8.240 nan 0.000 0.485 188 T N 3.440 117.862 114.554 -0.220 0.000 2.767 188 T HA 0.314 4.650 4.350 -0.023 0.000 0.284 188 T C 0.133 174.692 174.700 -0.236 0.000 0.973 188 T CA -0.423 61.616 62.100 -0.102 0.000 0.996 188 T CB 0.632 69.497 68.868 -0.006 0.000 0.927 188 T HN 0.555 nan 8.240 nan 0.000 0.456 189 Y N 1.577 121.917 120.300 0.067 0.000 2.479 189 Y HA 0.554 5.089 4.550 -0.024 0.000 0.283 189 Y C 1.264 177.189 175.900 0.041 0.000 1.109 189 Y CA -0.102 58.030 58.100 0.053 0.000 1.239 189 Y CB 0.582 39.077 38.460 0.059 0.000 1.108 189 Y HN 0.738 nan 8.280 nan 0.000 0.548 190 A N -0.365 122.576 122.820 0.201 0.000 2.594 190 A HA 0.835 5.141 4.320 -0.023 0.000 0.296 190 A C -1.624 176.012 177.584 0.088 0.000 1.061 190 A CA -0.188 51.864 52.037 0.025 0.000 0.689 190 A CB 0.576 19.559 19.000 -0.029 0.000 1.280 190 A HN 0.149 nan 8.150 nan 0.000 0.406 191 A N 1.041 123.774 122.820 -0.145 0.000 2.486 191 A HA 0.763 5.069 4.320 -0.023 0.000 0.300 191 A C -1.454 176.046 177.584 -0.139 0.000 1.048 191 A CA -0.343 51.742 52.037 0.081 0.000 0.696 191 A CB 1.055 20.094 19.000 0.065 0.000 1.278 191 A HN 0.916 nan 8.150 nan 0.000 0.405 192 W N 3.007 124.266 121.300 -0.069 0.000 2.573 192 W HA 0.626 5.272 4.660 -0.024 0.000 0.326 192 W C -0.432 176.082 176.519 -0.009 0.000 1.049 192 W CA -0.551 56.712 57.345 -0.136 0.000 1.220 192 W CB 2.037 31.312 29.460 -0.309 0.000 1.373 192 W HN 0.774 nan 8.180 nan 0.000 0.507 193 M N 2.200 121.943 119.600 0.238 0.000 2.470 193 M HA 0.449 4.915 4.480 -0.023 0.000 0.285 193 M C -1.605 174.938 176.300 0.405 0.000 1.213 193 M CA -0.753 54.705 55.300 0.265 0.000 0.901 193 M CB 2.222 34.908 32.600 0.143 0.000 1.718 193 M HN 0.582 nan 8.290 nan 0.000 0.469 194 H N 0.119 119.356 119.070 0.278 0.000 2.865 194 H HA 0.752 5.294 4.556 -0.024 0.000 0.372 194 H C -0.569 174.770 175.328 0.018 0.000 1.173 194 H CA -0.779 55.386 56.048 0.195 0.000 1.147 194 H CB 1.973 31.780 29.762 0.074 0.000 1.805 194 H HN 0.667 nan 8.280 nan 0.000 0.553 195 R N 1.019 121.399 120.500 -0.200 0.000 2.225 195 R HA 0.040 4.366 4.340 -0.023 0.000 0.194 195 R C 1.314 177.620 176.300 0.010 0.000 0.949 195 R CA 1.017 56.898 56.100 -0.364 0.000 1.088 195 R CB -0.081 29.921 30.300 -0.497 0.000 1.106 195 R HN 0.810 nan 8.270 nan 0.000 0.566 196 K N -0.123 120.364 120.400 0.143 0.000 2.487 196 K HA 0.125 4.431 4.320 -0.023 0.000 0.192 196 K C 0.674 177.349 176.600 0.126 0.000 1.027 196 K CA 0.988 57.344 56.287 0.114 0.000 1.054 196 K CB 0.377 32.913 32.500 0.060 0.000 0.824 196 K HN 0.148 nan 8.250 nan 0.000 0.510 197 G N 1.298 110.187 108.800 0.149 0.000 2.131 197 G HA2 -0.282 3.664 3.960 -0.023 0.000 0.223 197 G HA3 -0.282 3.664 3.960 -0.023 0.000 0.223 197 G C 0.193 174.918 174.900 -0.290 0.000 0.990 197 G CA 0.358 45.316 45.100 -0.237 0.000 0.671 197 G HN 0.623 nan 8.290 nan 0.000 0.521 198 T N -3.551 110.891 114.554 -0.188 0.000 2.892 198 T HA 0.657 4.993 4.350 -0.023 0.000 0.280 198 T C 1.507 176.065 174.700 -0.236 0.000 1.004 198 T CA 0.271 62.282 62.100 -0.149 0.000 0.950 198 T CB 1.519 70.392 68.868 0.007 0.000 1.309 198 T HN 0.494 nan 8.240 nan 0.000 0.592 199 V N 1.451 121.272 119.914 -0.156 0.000 2.490 199 V HA 0.059 4.165 4.120 -0.023 0.000 0.250 199 V C 0.971 177.189 176.094 0.206 0.000 1.061 199 V CA 1.960 64.183 62.300 -0.129 0.000 1.064 199 V CB -1.480 30.237 31.823 -0.176 0.000 0.670 199 V HN 1.103 nan 8.190 nan 0.000 0.461 200 H N -3.364 115.705 119.070 -0.001 0.000 3.024 200 H HA 0.338 4.880 4.556 -0.024 0.000 0.324 200 H C -0.592 174.767 175.328 0.052 0.000 1.347 200 H CA -0.913 55.182 56.048 0.079 0.000 1.182 200 H CB 0.772 30.574 29.762 0.067 0.000 1.889 200 H HN -0.057 nan 8.280 nan 0.000 0.528 201 D N -0.011 120.497 120.400 0.180 0.000 2.431 201 D HA 0.060 4.686 4.640 -0.023 0.000 0.227 201 D C 0.185 176.538 176.300 0.088 0.000 1.030 201 D CA 0.854 54.913 54.000 0.097 0.000 0.897 201 D CB 1.501 42.493 40.800 0.320 0.000 1.058 201 D HN 0.466 nan 8.370 nan 0.000 0.500 202 T N -0.583 114.071 114.554 0.166 0.000 2.812 202 T HA 0.667 5.003 4.350 -0.023 0.000 0.294 202 T C -1.866 172.842 174.700 0.014 0.000 1.159 202 T CA -0.534 61.615 62.100 0.083 0.000 1.008 202 T CB 2.108 71.033 68.868 0.095 0.000 1.289 202 T HN 0.012 nan 8.240 nan 0.000 0.514 203 A N 1.604 124.353 122.820 -0.119 0.000 2.572 203 A HA 0.814 5.120 4.320 -0.023 0.000 0.295 203 A C -1.918 175.451 177.584 -0.359 0.000 1.072 203 A CA -0.654 51.173 52.037 -0.350 0.000 0.691 203 A CB 1.259 19.856 19.000 -0.673 0.000 1.291 203 A HN 0.753 nan 8.150 nan 0.000 0.404 204 L N 1.235 122.223 121.223 -0.392 0.000 2.333 204 L HA 0.611 4.937 4.340 -0.023 0.000 0.280 204 L C -0.447 176.234 176.870 -0.314 0.000 1.004 204 L CA -0.435 54.237 54.840 -0.281 0.000 0.820 204 L CB 2.221 44.175 42.059 -0.175 0.000 1.247 204 L HN 0.719 nan 8.230 nan 0.000 0.416 205 T N 1.450 115.869 114.554 -0.226 0.000 2.792 205 T HA 0.393 4.729 4.350 -0.023 0.000 0.280 205 T C 0.381 175.057 174.700 -0.041 0.000 0.990 205 T CA -0.557 61.446 62.100 -0.162 0.000 0.960 205 T CB 1.681 70.410 68.868 -0.231 0.000 0.939 205 T HN 0.728 nan 8.240 nan 0.000 0.439 206 G N 1.505 110.314 108.800 0.015 0.000 2.365 206 G HA2 0.527 4.473 3.960 -0.023 0.000 0.249 206 G HA3 0.527 4.473 3.960 -0.023 0.000 0.249 206 G C 0.257 175.195 174.900 0.063 0.000 1.288 206 G CA 0.109 45.229 45.100 0.033 0.000 0.887 206 G HN 1.030 nan 8.290 nan 0.000 0.524 207 G N 1.650 110.478 108.800 0.048 0.000 2.322 207 G HA2 0.294 4.240 3.960 -0.023 0.000 0.295 207 G HA3 0.294 4.240 3.960 -0.023 0.000 0.295 207 G C -0.939 173.982 174.900 0.035 0.000 1.369 207 G CA -1.138 43.994 45.100 0.054 0.000 0.821 207 G HN 0.641 nan 8.290 nan 0.000 0.536 208 N N 0.302 119.017 118.700 0.026 0.000 2.454 208 N HA 0.517 5.243 4.740 -0.023 0.000 0.260 208 N C 0.504 176.015 175.510 0.000 0.000 1.218 208 N CA 1.141 54.194 53.050 0.005 0.000 0.904 208 N CB 1.410 39.895 38.487 -0.003 0.000 1.065 208 N HN 1.191 nan 8.380 nan 0.000 0.462 209 G N 1.072 109.860 108.800 -0.019 0.000 2.606 209 G HA2 0.422 4.368 3.960 -0.023 0.000 0.300 209 G HA3 0.422 4.368 3.960 -0.023 0.000 0.300 209 G C -3.226 171.600 174.900 -0.123 0.000 1.360 209 G CA -0.808 44.264 45.100 -0.048 0.000 0.783 209 G HN 0.297 nan 8.290 nan 0.000 0.484 210 P HA 0.379 nan 4.420 nan 0.000 0.276 210 P C -0.730 176.358 177.300 -0.354 0.000 1.243 210 P CA 0.072 62.849 63.100 -0.539 0.000 0.768 210 P CB 1.124 32.065 31.700 -1.265 0.000 0.856 211 R N 1.799 122.252 120.500 -0.079 0.000 2.771 211 R HA 0.551 4.877 4.340 -0.023 0.000 0.274 211 R C -0.893 175.530 176.300 0.205 0.000 0.987 211 R CA -1.273 54.829 56.100 0.004 0.000 0.908 211 R CB 1.790 32.085 30.300 -0.009 0.000 1.213 211 R HN 0.338 nan 8.270 nan 0.000 0.468 212 L N 2.688 123.994 121.223 0.138 0.000 2.265 212 L HA 0.235 4.561 4.340 -0.023 0.000 0.288 212 L C 1.085 177.979 176.870 0.040 0.000 1.058 212 L CA 0.171 55.088 54.840 0.129 0.000 0.809 212 L CB 0.682 42.774 42.059 0.056 0.000 1.179 212 L HN 0.638 nan 8.230 nan 0.000 0.429 213 H N 4.909 123.940 119.070 -0.066 0.000 2.317 213 H HA 0.058 4.602 4.556 -0.020 0.000 0.304 213 H C -0.348 174.999 175.328 0.031 0.000 1.067 213 H CA 1.700 57.681 56.048 -0.112 0.000 1.352 213 H CB 0.418 30.041 29.762 -0.232 0.000 1.398 213 H HN 0.800 nan 8.280 nan 0.000 0.510 214 H N -2.888 116.283 119.070 0.168 0.000 2.967 214 H HA 0.376 4.917 4.556 -0.024 0.000 0.318 214 H C -1.521 173.902 175.328 0.159 0.000 1.375 214 H CA -0.798 55.360 56.048 0.182 0.000 1.132 214 H CB 0.898 30.857 29.762 0.329 0.000 1.848 214 H HN -0.067 nan 8.280 nan 0.000 0.524 215 V N 0.584 120.667 119.914 0.282 0.000 2.555 215 V HA 0.679 4.785 4.120 -0.023 0.000 0.302 215 V C 0.184 176.307 176.094 0.048 0.000 1.038 215 V CA -0.424 61.953 62.300 0.128 0.000 0.887 215 V CB 1.150 33.052 31.823 0.132 0.000 0.991 215 V HN 1.004 nan 8.190 nan 0.000 0.434 216 A N 4.393 127.004 122.820 -0.348 0.000 2.330 216 A HA 0.917 5.223 4.320 -0.023 0.000 0.327 216 A C -1.171 176.079 177.584 -0.557 0.000 1.155 216 A CA -0.328 51.440 52.037 -0.449 0.000 0.803 216 A CB 0.696 18.997 19.000 -1.166 0.000 1.208 216 A HN 0.613 nan 8.150 nan 0.000 0.477 217 F N 1.086 120.985 119.950 -0.086 0.000 2.538 217 F HA 0.589 5.102 4.527 -0.024 0.000 0.325 217 F C 0.996 176.822 175.800 0.043 0.000 1.066 217 F CA -0.168 57.816 58.000 -0.027 0.000 0.946 217 F CB 2.458 41.467 39.000 0.015 0.000 1.199 217 F HN 0.638 nan 8.300 nan 0.000 0.473 218 S N -0.177 115.669 115.700 0.244 0.000 2.651 218 S HA 0.842 5.298 4.470 -0.023 0.000 0.291 218 S C -0.372 174.308 174.600 0.132 0.000 1.141 218 S CA -0.511 57.824 58.200 0.225 0.000 1.027 218 S CB 1.688 65.027 63.200 0.232 0.000 1.043 218 S HN 0.737 nan 8.310 nan 0.000 0.530 219 T N -1.852 112.756 114.554 0.089 0.000 2.940 219 T HA 0.499 4.835 4.350 -0.023 0.000 0.288 219 T C 0.465 175.169 174.700 0.006 0.000 1.045 219 T CA -0.678 61.412 62.100 -0.016 0.000 1.018 219 T CB 0.764 69.618 68.868 -0.023 0.000 1.151 219 T HN 0.712 nan 8.240 nan 0.000 0.529 220 H N -0.092 119.033 119.070 0.091 0.000 2.333 220 H HA 0.224 4.766 4.556 -0.023 0.000 0.302 220 H C 0.745 176.076 175.328 0.005 0.000 1.075 220 H CA 1.000 57.102 56.048 0.090 0.000 1.348 220 H CB 0.343 30.193 29.762 0.147 0.000 1.393 220 H HN 0.570 nan 8.280 nan 0.000 0.509 221 E N -0.586 119.619 120.200 0.009 0.000 2.392 221 E HA 0.184 4.520 4.350 -0.023 0.000 0.269 221 E C 0.137 176.575 176.600 -0.270 0.000 0.924 221 E CA -0.647 55.659 56.400 -0.157 0.000 0.784 221 E CB 2.100 31.659 29.700 -0.234 0.000 1.292 221 E HN 0.095 nan 8.360 nan 0.000 0.447 222 K N 0.303 120.532 120.400 -0.285 0.000 2.097 222 K HA -0.182 4.124 4.320 -0.023 0.000 0.206 222 K C 1.886 178.336 176.600 -0.251 0.000 1.049 222 K CA 1.710 57.734 56.287 -0.437 0.000 0.933 222 K CB -0.296 31.698 32.500 -0.843 0.000 0.717 222 K HN 0.515 nan 8.250 nan 0.000 0.442 223 H N 0.089 119.101 119.070 -0.097 0.000 2.489 223 H HA -0.006 4.535 4.556 -0.024 0.000 0.293 223 H C 1.179 176.516 175.328 0.015 0.000 1.066 223 H CA 1.648 57.678 56.048 -0.029 0.000 1.305 223 H CB -0.519 29.233 29.762 -0.016 0.000 1.386 223 H HN 0.240 nan 8.280 nan 0.000 0.551 224 N N 0.402 118.923 118.700 -0.298 0.000 2.188 224 N HA -0.016 4.710 4.740 -0.023 0.000 0.184 224 N C 1.505 177.001 175.510 -0.024 0.000 1.018 224 N CA 1.480 54.459 53.050 -0.119 0.000 0.858 224 N CB 0.007 38.387 38.487 -0.179 0.000 0.989 224 N HN 0.349 nan 8.380 nan 0.000 0.426 225 I N 0.573 121.159 120.570 0.028 0.000 2.252 225 I HA -0.184 3.972 4.170 -0.023 0.000 0.245 225 I C 1.530 177.715 176.117 0.112 0.000 1.102 225 I CA 0.612 61.974 61.300 0.102 0.000 1.385 225 I CB -0.191 37.955 38.000 0.242 0.000 1.064 225 I HN 0.126 nan 8.210 nan 0.000 0.414 226 I N 0.843 121.505 120.570 0.153 0.000 2.208 226 I HA -0.312 3.844 4.170 -0.023 0.000 0.245 226 I C 2.626 178.786 176.117 0.071 0.000 1.097 226 I CA 1.688 63.065 61.300 0.128 0.000 1.363 226 I CB -1.457 36.624 38.000 0.135 0.000 1.051 226 I HN 0.350 nan 8.210 nan 0.000 0.413 227 Q N 1.414 121.251 119.800 0.062 0.000 2.124 227 Q HA -0.149 4.176 4.340 -0.023 0.000 0.202 227 Q C 2.133 178.130 176.000 -0.005 0.000 0.977 227 Q CA 1.654 57.475 55.803 0.031 0.000 0.850 227 Q CB -0.497 28.263 28.738 0.036 0.000 0.901 227 Q HN 0.556 nan 8.270 nan 0.000 0.429 228 I N -0.339 120.222 120.570 -0.016 0.000 2.163 228 I HA -0.388 3.768 4.170 -0.023 0.000 0.243 228 I C 2.271 178.372 176.117 -0.026 0.000 1.085 228 I CA 1.144 62.417 61.300 -0.045 0.000 1.347 228 I CB -0.451 37.516 38.000 -0.055 0.000 1.044 228 I HN 0.331 nan 8.210 nan 0.000 0.408 229 C N 0.544 119.844 119.300 0.001 0.000 2.432 229 C HA -0.172 4.274 4.460 -0.023 0.000 0.277 229 C C 2.477 177.471 174.990 0.006 0.000 1.249 229 C CA 0.702 59.725 59.018 0.008 0.000 1.725 229 C CB -1.056 26.697 27.740 0.021 0.000 2.028 229 C HN 0.527 nan 8.230 nan 0.000 0.477 230 D N 0.568 120.974 120.400 0.010 0.000 2.117 230 D HA -0.146 4.480 4.640 -0.023 0.000 0.197 230 D C 2.139 178.435 176.300 -0.006 0.000 0.987 230 D CA 1.210 55.214 54.000 0.007 0.000 0.829 230 D CB -0.467 40.340 40.800 0.012 0.000 0.961 230 D HN 0.557 nan 8.370 nan 0.000 0.460 231 K N 0.139 120.528 120.400 -0.018 0.000 2.097 231 K HA -0.047 4.259 4.320 -0.023 0.000 0.205 231 K C 2.198 178.780 176.600 -0.030 0.000 1.050 231 K CA 0.686 56.955 56.287 -0.031 0.000 0.938 231 K CB -0.007 32.460 32.500 -0.055 0.000 0.718 231 K HN 0.042 nan 8.250 nan 0.000 0.442 232 M N -0.103 119.482 119.600 -0.026 0.000 2.159 232 M HA -0.091 4.375 4.480 -0.023 0.000 0.263 232 M C 2.200 178.500 176.300 0.000 0.000 1.063 232 M CA 1.679 56.973 55.300 -0.011 0.000 1.110 232 M CB -0.381 32.221 32.600 0.002 0.000 1.374 232 M HN 0.381 nan 8.290 nan 0.000 0.411 233 G N 0.063 108.864 108.800 0.001 0.000 2.421 233 G HA2 -0.154 3.792 3.960 -0.023 0.000 0.216 233 G HA3 -0.154 3.792 3.960 -0.023 0.000 0.216 233 G C 1.617 176.517 174.900 0.000 0.000 1.171 233 G CA 0.959 46.061 45.100 0.004 0.000 0.775 233 G HN 0.540 nan 8.290 nan 0.000 0.543 234 A N 0.325 123.142 122.820 -0.004 0.000 1.972 234 A HA 0.168 4.474 4.320 -0.023 0.000 0.219 234 A C 2.244 179.824 177.584 -0.007 0.000 1.169 234 A CA 0.965 52.998 52.037 -0.006 0.000 0.635 234 A CB -0.282 18.712 19.000 -0.010 0.000 0.810 234 A HN 0.358 nan 8.150 nan 0.000 0.446 235 L N -1.497 119.721 121.223 -0.009 0.000 2.591 235 L HA 0.097 4.423 4.340 -0.023 0.000 0.228 235 L C 0.427 177.297 176.870 0.001 0.000 1.133 235 L CA -0.266 54.570 54.840 -0.007 0.000 0.880 235 L CB -0.060 41.991 42.059 -0.012 0.000 1.033 235 L HN 0.267 nan 8.230 nan 0.000 0.450 236 R N 1.134 121.636 120.500 0.002 0.000 3.416 236 R HA -0.177 4.149 4.340 -0.023 0.000 0.263 236 R C 0.329 176.634 176.300 0.008 0.000 1.053 236 R CA 0.983 57.086 56.100 0.005 0.000 0.705 236 R CB -2.208 28.094 30.300 0.003 0.000 1.124 236 R HN 0.603 nan 8.270 nan 0.000 0.444 237 I N -3.060 117.518 120.570 0.014 0.000 3.491 237 I HA 0.165 4.321 4.170 -0.023 0.000 0.332 237 I C 1.416 177.551 176.117 0.029 0.000 1.565 237 I CA 0.052 61.366 61.300 0.024 0.000 1.050 237 I CB 0.974 39.000 38.000 0.043 0.000 1.348 237 I HN 0.030 nan 8.210 nan 0.000 0.506 238 S N 0.592 116.304 115.700 0.020 0.000 2.469 238 S HA -0.216 4.240 4.470 -0.023 0.000 0.238 238 S C 1.547 176.160 174.600 0.021 0.000 0.998 238 S CA 1.258 59.470 58.200 0.021 0.000 0.957 238 S CB -0.590 62.619 63.200 0.014 0.000 0.764 238 S HN 0.735 nan 8.310 nan 0.000 0.514 239 D N 1.348 121.757 120.400 0.015 0.000 2.350 239 D HA -0.130 4.496 4.640 -0.023 0.000 0.216 239 D C 1.490 177.798 176.300 0.013 0.000 0.968 239 D CA 0.453 54.458 54.000 0.008 0.000 0.894 239 D CB -0.317 40.483 40.800 -0.001 0.000 0.909 239 D HN 0.302 nan 8.370 nan 0.000 0.520 240 R N 0.228 120.745 120.500 0.029 0.000 2.317 240 R HA 0.298 4.624 4.340 -0.023 0.000 0.208 240 R C 0.556 176.902 176.300 0.077 0.000 0.914 240 R CA -0.297 55.828 56.100 0.042 0.000 1.060 240 R CB -0.060 30.276 30.300 0.060 0.000 1.015 240 R HN 0.319 nan 8.270 nan 0.000 0.498 241 I N 1.494 122.105 120.570 0.069 0.000 2.322 241 I HA 0.031 4.187 4.170 -0.023 0.000 0.292 241 I C 1.660 177.826 176.117 0.082 0.000 1.060 241 I CA 0.060 61.410 61.300 0.082 0.000 1.309 241 I CB 1.083 39.117 38.000 0.056 0.000 1.415 241 I HN 0.092 nan 8.210 nan 0.000 0.492 242 E N 6.571 126.848 120.200 0.129 0.000 2.060 242 E HA 0.043 4.379 4.350 -0.023 0.000 0.189 242 E C 0.707 177.387 176.600 0.133 0.000 0.974 242 E CA 0.472 56.950 56.400 0.130 0.000 0.808 242 E CB 0.603 30.411 29.700 0.180 0.000 0.768 242 E HN 0.573 nan 8.360 nan 0.000 0.453 243 R N -1.268 119.354 120.500 0.203 0.000 2.561 243 R HA 0.420 4.746 4.340 -0.023 0.000 0.266 243 R C -0.884 175.547 176.300 0.218 0.000 1.091 243 R CA 0.312 56.521 56.100 0.182 0.000 0.927 243 R CB 1.505 31.898 30.300 0.156 0.000 1.240 243 R HN 0.288 nan 8.270 nan 0.000 0.449 244 G N 3.124 111.955 108.800 0.052 0.000 2.466 244 G HA2 -0.101 3.845 3.960 -0.023 0.000 0.316 244 G HA3 -0.101 3.845 3.960 -0.023 0.000 0.316 244 G C -2.768 172.038 174.900 -0.156 0.000 1.270 244 G CA -0.562 44.422 45.100 -0.193 0.000 0.982 244 G HN 0.575 nan 8.290 nan 0.000 0.506 245 P HA 0.583 nan 4.420 nan 0.000 0.274 245 P C 0.422 177.210 177.300 -0.852 0.000 1.246 245 P CA 0.831 63.560 63.100 -0.619 0.000 0.795 245 P CB 1.382 32.826 31.700 -0.428 0.000 1.006 246 G N 0.019 107.769 108.800 -1.750 0.000 2.606 246 G HA2 0.526 4.472 3.960 -0.023 0.000 0.300 246 G HA3 0.526 4.472 3.960 -0.023 0.000 0.300 246 G C -1.646 172.151 174.900 -1.838 0.000 1.360 246 G CA -0.796 43.261 45.100 -1.738 0.000 0.783 246 G HN 0.609 nan 8.290 nan 0.000 0.484 247 R N 0.126 119.656 120.500 -1.617 0.000 2.338 247 R HA 0.508 4.834 4.340 -0.023 0.000 0.317 247 R C -0.538 175.569 176.300 -0.321 0.000 0.968 247 R CA -0.622 55.035 56.100 -0.738 0.000 0.849 247 R CB 0.189 30.118 30.300 -0.619 0.000 1.128 247 R HN 0.541 nan 8.270 nan 0.000 0.448 248 H N 2.262 121.298 119.070 -0.057 0.000 2.629 248 H HA 0.160 4.701 4.556 -0.024 0.000 0.357 248 H C 0.978 176.133 175.328 -0.288 0.000 1.121 248 H CA 0.845 56.774 56.048 -0.197 0.000 1.406 248 H CB 1.717 31.340 29.762 -0.232 0.000 1.456 248 H HN 0.900 nan 8.280 nan 0.000 0.579 249 G N 2.397 111.049 108.800 -0.247 0.000 2.499 249 G HA2 -0.102 3.844 3.960 -0.023 0.000 0.213 249 G HA3 -0.102 3.844 3.960 -0.023 0.000 0.213 249 G C 0.219 174.716 174.900 -0.672 0.000 1.230 249 G CA 0.027 44.813 45.100 -0.524 0.000 0.813 249 G HN 0.448 nan 8.290 nan 0.000 0.542 250 V N 2.026 121.314 119.914 -1.042 0.000 2.493 250 V HA 0.298 4.404 4.120 -0.023 0.000 0.292 250 V C 1.293 177.024 176.094 -0.606 0.000 1.016 250 V CA 1.434 63.196 62.300 -0.898 0.000 1.097 250 V CB 0.348 31.303 31.823 -1.447 0.000 0.947 250 V HN 1.284 nan 8.190 nan 0.000 0.479 251 S N 3.389 118.907 115.700 -0.303 0.000 1.794 251 S HA -0.271 4.185 4.470 -0.023 0.000 0.246 251 S C 0.975 175.632 174.600 0.095 0.000 1.023 251 S CA 1.080 59.225 58.200 -0.092 0.000 1.311 251 S CB -1.780 61.366 63.200 -0.090 0.000 1.603 251 S HN 1.768 nan 8.310 nan 0.000 0.545 252 N N 1.201 119.901 118.700 0.001 0.000 2.778 252 N HA -0.173 4.553 4.740 -0.023 0.000 0.249 252 N C -0.017 175.474 175.510 -0.031 0.000 1.069 252 N CA 2.054 55.074 53.050 -0.050 0.000 0.831 252 N CB -1.611 36.873 38.487 -0.005 0.000 1.142 252 N HN 1.880 nan 8.380 nan 0.000 0.573 253 A N -0.275 122.522 122.820 -0.038 0.000 2.302 253 A HA 0.537 4.843 4.320 -0.023 0.000 0.285 253 A C -0.027 177.533 177.584 -0.042 0.000 1.105 253 A CA -0.420 51.510 52.037 -0.180 0.000 0.816 253 A CB 0.223 18.750 19.000 -0.789 0.000 1.067 253 A HN 0.315 nan 8.150 nan 0.000 0.489 254 F N 2.135 121.968 119.950 -0.194 0.000 2.412 254 F HA 0.543 5.056 4.527 -0.023 0.000 0.348 254 F C -0.177 175.533 175.800 -0.150 0.000 1.102 254 F CA 0.285 58.174 58.000 -0.185 0.000 1.196 254 F CB 0.622 39.552 39.000 -0.117 0.000 1.144 254 F HN 0.613 nan 8.300 nan 0.000 0.541 255 Y N 4.558 124.449 120.300 -0.681 0.000 2.625 255 Y HA 0.786 5.321 4.550 -0.025 0.000 0.338 255 Y C -2.377 173.197 175.900 -0.545 0.000 1.123 255 Y CA -1.896 55.894 58.100 -0.516 0.000 1.046 255 Y CB 1.289 39.358 38.460 -0.652 0.000 1.299 255 Y HN 0.675 nan 8.280 nan 0.000 0.464 256 L N 2.214 123.292 121.223 -0.242 0.000 2.549 256 L HA 0.571 4.897 4.340 -0.023 0.000 0.259 256 L C -2.443 174.312 176.870 -0.192 0.000 0.934 256 L CA -0.950 53.781 54.840 -0.182 0.000 0.865 256 L CB 1.895 43.883 42.059 -0.117 0.000 1.352 256 L HN 0.704 nan 8.230 nan 0.000 0.410 257 Y N 5.623 126.041 120.300 0.196 0.000 2.335 257 Y HA 0.742 5.276 4.550 -0.026 0.000 0.338 257 Y C 0.313 176.308 175.900 0.158 0.000 0.977 257 Y CA -0.607 57.617 58.100 0.206 0.000 1.114 257 Y CB 1.480 40.122 38.460 0.304 0.000 1.182 257 Y HN 0.599 nan 8.280 nan 0.000 0.463 258 I N 0.734 121.479 120.570 0.292 0.000 3.002 258 I HA 0.738 4.894 4.170 -0.023 0.000 0.310 258 I C -1.618 174.627 176.117 0.213 0.000 1.087 258 I CA -1.357 60.085 61.300 0.236 0.000 1.017 258 I CB 2.565 40.706 38.000 0.237 0.000 1.226 258 I HN 0.402 nan 8.210 nan 0.000 0.443 259 L N 3.300 124.589 121.223 0.110 0.000 2.333 259 L HA 0.416 4.742 4.340 -0.023 0.000 0.280 259 L C -0.513 176.128 176.870 -0.381 0.000 1.004 259 L CA -0.780 54.031 54.840 -0.050 0.000 0.820 259 L CB 1.558 43.581 42.059 -0.060 0.000 1.247 259 L HN 0.722 nan 8.230 nan 0.000 0.416 260 D N 3.972 124.040 120.400 -0.554 0.000 2.384 260 D HA 0.136 4.762 4.640 -0.023 0.000 0.244 260 D C -2.060 173.851 176.300 -0.649 0.000 1.251 260 D CA -1.852 51.449 54.000 -1.164 0.000 0.961 260 D CB 0.725 41.120 40.800 -0.674 0.000 1.116 260 D HN 0.140 nan 8.370 nan 0.000 0.484 261 P HA -0.051 nan 4.420 nan 0.000 0.221 261 P C 0.213 177.385 177.300 -0.213 0.000 1.145 261 P CA 1.095 64.025 63.100 -0.283 0.000 0.795 261 P CB 0.162 31.758 31.700 -0.172 0.000 0.775 262 D N -1.598 118.662 120.400 -0.232 0.000 2.342 262 D HA 0.065 4.691 4.640 -0.023 0.000 0.221 262 D C 0.254 176.313 176.300 -0.402 0.000 1.101 262 D CA -0.023 53.798 54.000 -0.298 0.000 0.837 262 D CB -0.431 40.164 40.800 -0.341 0.000 0.938 262 D HN 0.079 nan 8.370 nan 0.000 0.508 263 N N 1.363 119.881 118.700 -0.303 0.000 2.741 263 N HA -0.156 4.570 4.740 -0.023 0.000 0.251 263 N C -0.547 174.840 175.510 -0.206 0.000 1.112 263 N CA 0.506 53.415 53.050 -0.236 0.000 0.750 263 N CB -0.952 37.420 38.487 -0.191 0.000 1.119 263 N HN 0.459 nan 8.380 nan 0.000 0.561 264 H N 0.993 120.024 119.070 -0.065 0.000 2.886 264 H HA 0.091 4.637 4.556 -0.017 0.000 0.329 264 H C 1.025 176.368 175.328 0.025 0.000 1.044 264 H CA 0.310 56.355 56.048 -0.005 0.000 1.456 264 H CB 0.656 30.457 29.762 0.065 0.000 1.464 264 H HN 0.144 nan 8.280 nan 0.000 0.573 265 R N 3.783 124.386 120.500 0.173 0.000 2.265 265 R HA 0.228 4.554 4.340 -0.023 0.000 0.314 265 R C -0.733 175.758 176.300 0.318 0.000 1.053 265 R CA -0.610 55.600 56.100 0.185 0.000 0.931 265 R CB 0.283 30.627 30.300 0.073 0.000 1.024 265 R HN 0.412 nan 8.270 nan 0.000 0.457 266 I N 3.588 124.364 120.570 0.344 0.000 2.433 266 I HA 0.269 4.425 4.170 -0.023 0.000 0.292 266 I C 0.039 176.340 176.117 0.307 0.000 1.001 266 I CA -0.552 60.977 61.300 0.381 0.000 1.119 266 I CB 1.572 39.837 38.000 0.441 0.000 1.289 266 I HN 0.713 nan 8.210 nan 0.000 0.438 267 E N 6.132 126.471 120.200 0.231 0.000 2.204 267 E HA 0.517 4.853 4.350 -0.023 0.000 0.276 267 E C -1.223 175.432 176.600 0.091 0.000 0.974 267 E CA -0.661 55.739 56.400 0.001 0.000 0.815 267 E CB 1.534 31.145 29.700 -0.148 0.000 1.119 267 E HN 0.327 nan 8.360 nan 0.000 0.393 268 I N 4.085 124.687 120.570 0.054 0.000 2.441 268 I HA 0.345 4.501 4.170 -0.023 0.000 0.295 268 I C -0.778 175.456 176.117 0.196 0.000 0.994 268 I CA -0.717 60.665 61.300 0.137 0.000 1.144 268 I CB 0.817 38.866 38.000 0.082 0.000 1.314 268 I HN 0.606 nan 8.210 nan 0.000 0.445 269 Y N 3.761 124.118 120.300 0.094 0.000 2.504 269 Y HA 0.596 5.132 4.550 -0.024 0.000 0.344 269 Y C -0.730 175.266 175.900 0.161 0.000 1.023 269 Y CA -0.328 57.864 58.100 0.153 0.000 1.020 269 Y CB 2.180 40.759 38.460 0.200 0.000 1.282 269 Y HN 0.670 nan 8.280 nan 0.000 0.454 270 T N 4.877 119.398 114.554 -0.054 0.000 2.932 270 T HA 0.321 4.657 4.350 -0.023 0.000 0.318 270 T C -1.606 173.018 174.700 -0.127 0.000 1.265 270 T CA -0.301 61.792 62.100 -0.012 0.000 1.036 270 T CB 1.238 70.149 68.868 0.073 0.000 1.209 270 T HN 0.821 nan 8.240 nan 0.000 0.484 271 Q N 1.633 121.411 119.800 -0.038 0.000 2.451 271 Q HA -0.132 4.194 4.340 -0.023 0.000 0.292 271 Q C -0.481 175.507 176.000 -0.019 0.000 1.390 271 Q CA 0.904 56.709 55.803 0.003 0.000 0.753 271 Q CB -1.219 27.531 28.738 0.020 0.000 1.128 271 Q HN 0.870 nan 8.270 nan 0.000 0.402 272 D N -0.085 120.290 120.400 -0.041 0.000 2.425 272 D HA 0.354 4.980 4.640 -0.023 0.000 0.274 272 D C 0.302 176.657 176.300 0.092 0.000 1.242 272 D CA 0.015 54.023 54.000 0.014 0.000 1.060 272 D CB 0.292 41.093 40.800 0.001 0.000 1.112 272 D HN 0.260 nan 8.370 nan 0.000 0.561 273 Y N -3.768 116.571 120.300 0.065 0.000 2.630 273 Y HA 0.508 5.044 4.550 -0.023 0.000 0.337 273 Y C -0.790 175.165 175.900 0.092 0.000 1.051 273 Y CA -1.989 56.156 58.100 0.075 0.000 1.121 273 Y CB 0.436 38.922 38.460 0.043 0.000 1.299 273 Y HN 0.391 nan 8.280 nan 0.000 0.498 274 Y N 1.678 122.069 120.300 0.153 0.000 2.377 274 Y HA 0.365 4.901 4.550 -0.023 0.000 0.330 274 Y C 0.831 176.762 175.900 0.053 0.000 1.108 274 Y CA 0.478 58.606 58.100 0.047 0.000 1.308 274 Y CB 1.297 39.797 38.460 0.067 0.000 1.216 274 Y HN 0.858 nan 8.280 nan 0.000 0.518 275 T N 0.456 114.538 114.554 -0.788 0.000 3.145 275 T HA 0.213 4.549 4.350 -0.023 0.000 0.281 275 T C 1.449 175.630 174.700 -0.865 0.000 1.003 275 T CA 0.174 61.848 62.100 -0.710 0.000 0.901 275 T CB -0.042 68.387 68.868 -0.732 0.000 1.112 275 T HN 0.751 nan 8.240 nan 0.000 0.535 276 G N 1.213 109.105 108.800 -1.513 0.000 2.471 276 G HA2 0.019 3.965 3.960 -0.023 0.000 0.219 276 G HA3 0.019 3.965 3.960 -0.023 0.000 0.219 276 G C 0.182 174.992 174.900 -0.150 0.000 1.125 276 G CA -0.004 44.718 45.100 -0.629 0.000 0.775 276 G HN 0.456 nan 8.290 nan 0.000 0.548 277 D N 0.522 120.851 120.400 -0.117 0.000 2.424 277 D HA 0.186 4.812 4.640 -0.023 0.000 0.244 277 D C -0.917 175.416 176.300 0.055 0.000 1.134 277 D CA -1.784 52.266 54.000 0.084 0.000 0.881 277 D CB 1.752 42.644 40.800 0.153 0.000 1.191 277 D HN 0.072 nan 8.370 nan 0.000 0.445 278 P HA -0.097 nan 4.420 nan 0.000 0.223 278 P C 0.246 177.577 177.300 0.051 0.000 1.151 278 P CA 0.849 63.980 63.100 0.050 0.000 0.787 278 P CB 0.323 32.045 31.700 0.036 0.000 0.788 279 D N -1.352 119.079 120.400 0.052 0.000 2.427 279 D HA 0.004 4.630 4.640 -0.023 0.000 0.224 279 D C 0.209 176.541 176.300 0.053 0.000 1.157 279 D CA -0.929 53.100 54.000 0.048 0.000 0.828 279 D CB -1.597 39.228 40.800 0.041 0.000 0.974 279 D HN -0.048 nan 8.370 nan 0.000 0.498 280 N N 2.012 120.746 118.700 0.058 0.000 2.217 280 N HA -0.034 4.692 4.740 -0.023 0.000 0.268 280 N C -2.356 173.192 175.510 0.063 0.000 1.290 280 N CA -0.489 52.596 53.050 0.058 0.000 0.831 280 N CB 0.386 38.898 38.487 0.042 0.000 1.057 280 N HN -0.027 nan 8.380 nan 0.000 0.481 281 P HA 0.050 nan 4.420 nan 0.000 0.266 281 P C -0.895 176.436 177.300 0.052 0.000 1.215 281 P CA 0.080 63.202 63.100 0.036 0.000 0.763 281 P CB 0.581 32.284 31.700 0.006 0.000 0.806 282 T N 4.936 119.523 114.554 0.055 0.000 2.794 282 T HA 0.328 4.664 4.350 -0.023 0.000 0.296 282 T C 0.593 175.319 174.700 0.044 0.000 0.949 282 T CA -0.035 62.109 62.100 0.073 0.000 1.101 282 T CB -0.054 68.863 68.868 0.081 0.000 0.905 282 T HN 0.190 nan 8.240 nan 0.000 0.516 283 I N 3.177 123.778 120.570 0.053 0.000 2.336 283 I HA 0.261 4.417 4.170 -0.023 0.000 0.292 283 I C 0.470 176.607 176.117 0.033 0.000 0.991 283 I CA -0.482 60.804 61.300 -0.022 0.000 1.227 283 I CB 1.360 39.334 38.000 -0.042 0.000 1.366 283 I HN 0.491 nan 8.210 nan 0.000 0.466 284 T N 4.925 119.463 114.554 -0.027 0.000 2.770 284 T HA 0.358 4.694 4.350 -0.023 0.000 0.283 284 T C -0.891 173.817 174.700 0.014 0.000 0.988 284 T CA -0.403 61.746 62.100 0.082 0.000 0.957 284 T CB 0.411 69.333 68.868 0.091 0.000 0.930 284 T HN 0.272 nan 8.240 nan 0.000 0.443 285 W N 2.563 123.902 121.300 0.066 0.000 2.449 285 W HA 0.429 5.076 4.660 -0.021 0.000 0.331 285 W C 0.770 177.353 176.519 0.107 0.000 1.119 285 W CA -0.865 56.525 57.345 0.075 0.000 1.240 285 W CB 0.586 30.063 29.460 0.028 0.000 1.251 285 W HN 0.474 nan 8.180 nan 0.000 0.576 286 N N 1.430 120.346 118.700 0.360 0.000 2.514 286 N HA 0.009 4.734 4.740 -0.023 0.000 0.277 286 N C 0.758 176.371 175.510 0.172 0.000 1.126 286 N CA -0.062 53.166 53.050 0.297 0.000 0.978 286 N CB 1.826 40.553 38.487 0.399 0.000 1.106 286 N HN 0.493 nan 8.380 nan 0.000 0.461 287 V N 4.361 124.276 119.914 0.001 0.000 2.568 287 V HA -0.171 3.935 4.120 -0.023 0.000 0.253 287 V C 1.454 177.309 176.094 -0.399 0.000 1.072 287 V CA 1.633 63.743 62.300 -0.318 0.000 1.084 287 V CB -0.799 30.539 31.823 -0.808 0.000 0.676 287 V HN 0.688 nan 8.190 nan 0.000 0.469 288 H N -1.033 118.031 119.070 -0.010 0.000 2.539 288 H HA 0.164 4.706 4.556 -0.023 0.000 0.267 288 H C 0.469 175.414 175.328 -0.638 0.000 0.982 288 H CA 0.280 56.272 56.048 -0.092 0.000 1.146 288 H CB -0.001 29.938 29.762 0.295 0.000 1.382 288 H HN 0.434 nan 8.280 nan 0.000 0.577 289 D N 1.450 121.525 120.400 -0.541 0.000 2.338 289 D HA -0.072 4.554 4.640 -0.023 0.000 0.255 289 D C 1.013 177.073 176.300 -0.401 0.000 1.237 289 D CA -0.092 53.414 54.000 -0.824 0.000 0.883 289 D CB 0.451 41.203 40.800 -0.081 0.000 1.087 289 D HN 0.061 nan 8.370 nan 0.000 0.485 290 N N 2.838 121.290 118.700 -0.413 0.000 2.609 290 N HA -0.103 4.623 4.740 -0.023 0.000 0.190 290 N C 0.808 176.267 175.510 -0.084 0.000 1.157 290 N CA 0.823 53.768 53.050 -0.176 0.000 0.918 290 N CB 0.206 38.651 38.487 -0.070 0.000 0.978 290 N HN 0.487 nan 8.380 nan 0.000 0.448 291 Q N -0.834 118.948 119.800 -0.030 0.000 2.247 291 Q HA 0.106 4.432 4.340 -0.023 0.000 0.204 291 Q C 1.418 177.435 176.000 0.029 0.000 0.872 291 Q CA -0.238 55.599 55.803 0.056 0.000 0.951 291 Q CB 0.499 29.268 28.738 0.051 0.000 1.099 291 Q HN 0.486 nan 8.270 nan 0.000 0.501 292 R N 0.051 120.460 120.500 -0.152 0.000 2.093 292 R HA 0.034 4.360 4.340 -0.023 0.000 0.224 292 R C 1.640 177.565 176.300 -0.625 0.000 1.101 292 R CA 0.712 56.445 56.100 -0.611 0.000 0.979 292 R CB 0.095 30.206 30.300 -0.315 0.000 0.877 292 R HN 0.043 nan 8.270 nan 0.000 0.441 293 R N 0.058 120.358 120.500 -0.333 0.000 2.103 293 R HA 0.097 4.423 4.340 -0.023 0.000 0.212 293 R C -0.208 175.983 176.300 -0.182 0.000 1.107 293 R CA 0.765 56.690 56.100 -0.292 0.000 1.025 293 R CB 0.217 30.334 30.300 -0.305 0.000 0.929 293 R HN 0.160 nan 8.270 nan 0.000 0.456 294 D N -0.321 119.998 120.400 -0.134 0.000 2.440 294 D HA 0.025 4.651 4.640 -0.023 0.000 0.239 294 D C 0.271 176.564 176.300 -0.011 0.000 1.084 294 D CA -0.437 53.521 54.000 -0.070 0.000 0.843 294 D CB 0.691 41.467 40.800 -0.040 0.000 1.097 294 D HN 0.167 nan 8.370 nan 0.000 0.531 295 W N 4.580 125.710 121.300 -0.284 0.000 2.392 295 W HA -0.129 4.517 4.660 -0.024 0.000 0.279 295 W C 0.000 176.571 176.519 0.086 0.000 1.225 295 W CA 0.269 57.535 57.345 -0.131 0.000 1.233 295 W CB 0.123 29.486 29.460 -0.162 0.000 1.122 295 W HN 0.620 nan 8.180 nan 0.000 0.561 296 W N 0.139 121.493 121.300 0.089 0.000 3.256 296 W HA 0.279 4.925 4.660 -0.024 0.000 0.269 296 W C 1.859 178.351 176.519 -0.045 0.000 1.310 296 W CA 0.707 58.034 57.345 -0.031 0.000 1.673 296 W CB -1.360 28.116 29.460 0.027 0.000 1.115 296 W HN 0.211 nan 8.180 nan 0.000 0.686 297 G N 0.810 109.687 108.800 0.128 0.000 2.157 297 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.248 297 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.248 297 G C 0.334 175.258 174.900 0.040 0.000 0.979 297 G CA -0.179 44.955 45.100 0.057 0.000 0.650 297 G HN 0.143 nan 8.290 nan 0.000 0.529 298 N N 2.060 120.811 118.700 0.085 0.000 2.492 298 N HA 0.333 5.059 4.740 -0.023 0.000 0.260 298 N C -1.928 173.579 175.510 -0.006 0.000 1.215 298 N CA -0.623 52.466 53.050 0.065 0.000 0.923 298 N CB 0.947 39.499 38.487 0.109 0.000 1.092 298 N HN 0.277 nan 8.380 nan 0.000 0.448 299 P HA 0.062 nan 4.420 nan 0.000 0.275 299 P C -0.513 176.742 177.300 -0.075 0.000 1.228 299 P CA -0.250 62.824 63.100 -0.044 0.000 0.786 299 P CB 0.784 32.485 31.700 0.002 0.000 0.927 300 V N 3.910 123.768 119.914 -0.093 0.000 2.408 300 V HA 0.055 4.161 4.120 -0.023 0.000 0.267 300 V C 0.990 177.024 176.094 -0.100 0.000 1.047 300 V CA -0.629 61.552 62.300 -0.199 0.000 0.937 300 V CB 0.867 32.496 31.823 -0.322 0.000 0.999 300 V HN 0.439 nan 8.190 nan 0.000 0.472 301 V N 4.660 124.513 119.914 -0.103 0.000 2.694 301 V HA 0.138 4.244 4.120 -0.023 0.000 0.306 301 V C -1.296 174.831 176.094 0.055 0.000 1.054 301 V CA -0.687 61.598 62.300 -0.025 0.000 1.161 301 V CB 0.231 32.042 31.823 -0.019 0.000 0.916 301 V HN 0.673 nan 8.190 nan 0.000 0.490 302 P HA -0.144 nan 4.420 nan 0.000 0.216 302 P C 2.032 179.435 177.300 0.171 0.000 1.150 302 P CA 2.026 65.244 63.100 0.198 0.000 0.837 302 P CB -0.062 31.718 31.700 0.133 0.000 0.786 303 S N -2.234 113.523 115.700 0.094 0.000 2.402 303 S HA -0.226 4.230 4.470 -0.023 0.000 0.233 303 S C 1.940 176.569 174.600 0.047 0.000 1.030 303 S CA 0.782 59.014 58.200 0.054 0.000 1.003 303 S CB -1.820 61.391 63.200 0.018 0.000 0.813 303 S HN 0.229 nan 8.310 nan 0.000 0.477 304 W N 1.176 122.400 121.300 -0.126 0.000 2.374 304 W HA -0.032 4.613 4.660 -0.024 0.000 0.288 304 W C 1.558 178.037 176.519 -0.066 0.000 1.218 304 W CA 1.179 58.410 57.345 -0.190 0.000 1.245 304 W CB -0.246 28.973 29.460 -0.401 0.000 1.126 304 W HN 0.328 nan 8.180 nan 0.000 0.545 305 Y N -1.026 119.445 120.300 0.285 0.000 2.420 305 Y HA -0.038 4.498 4.550 -0.023 0.000 0.292 305 Y C 2.764 178.707 175.900 0.071 0.000 1.119 305 Y CA 1.737 59.953 58.100 0.192 0.000 1.229 305 Y CB -0.978 37.592 38.460 0.184 0.000 1.026 305 Y HN -0.004 nan 8.280 nan 0.000 0.554 306 T N -3.606 111.053 114.554 0.174 0.000 3.023 306 T HA 0.119 4.455 4.350 -0.023 0.000 0.249 306 T C 0.426 175.124 174.700 -0.004 0.000 1.050 306 T CA 0.101 62.253 62.100 0.086 0.000 1.088 306 T CB 0.157 69.073 68.868 0.081 0.000 0.946 306 T HN -0.148 nan 8.240 nan 0.000 0.480 307 E N 1.426 121.583 120.200 -0.072 0.000 2.179 307 E HA 0.801 5.137 4.350 -0.023 0.000 0.275 307 E C -0.647 175.802 176.600 -0.252 0.000 0.945 307 E CA -0.587 55.734 56.400 -0.131 0.000 0.792 307 E CB 1.873 31.498 29.700 -0.126 0.000 1.125 307 E HN 0.555 nan 8.360 nan 0.000 0.397 308 A N 1.424 124.128 122.820 -0.192 0.000 2.586 308 A HA 0.547 4.853 4.320 -0.023 0.000 0.291 308 A C -0.821 176.704 177.584 -0.099 0.000 1.062 308 A CA -0.704 51.208 52.037 -0.209 0.000 0.666 308 A CB 1.148 20.044 19.000 -0.174 0.000 1.281 308 A HN 0.394 nan 8.150 nan 0.000 0.421 309 S N 0.869 116.546 115.700 -0.039 0.000 2.565 309 S HA 0.354 4.810 4.470 -0.023 0.000 0.274 309 S C 0.155 174.756 174.600 0.003 0.000 1.309 309 S CA -0.475 57.743 58.200 0.030 0.000 1.043 309 S CB 0.678 63.997 63.200 0.199 0.000 0.939 309 S HN 0.560 nan 8.310 nan 0.000 0.504 310 K N 1.258 121.652 120.400 -0.010 0.000 2.440 310 K HA 0.231 4.537 4.320 -0.023 0.000 0.270 310 K C -0.007 176.564 176.600 -0.049 0.000 0.980 310 K CA -0.220 56.042 56.287 -0.043 0.000 0.953 310 K CB 0.233 32.710 32.500 -0.039 0.000 0.925 310 K HN 0.462 nan 8.250 nan 0.000 0.497 311 V N -0.035 119.811 119.914 -0.113 0.000 2.769 311 V HA 0.536 4.642 4.120 -0.023 0.000 0.312 311 V C -0.599 175.414 176.094 -0.135 0.000 1.061 311 V CA -1.164 61.054 62.300 -0.136 0.000 0.931 311 V CB 1.325 33.004 31.823 -0.240 0.000 1.010 311 V HN 0.545 nan 8.190 nan 0.000 0.433 312 L N 2.972 124.127 121.223 -0.113 0.000 2.360 312 L HA 0.573 4.899 4.340 -0.023 0.000 0.271 312 L C 0.175 176.979 176.870 -0.110 0.000 1.057 312 L CA -0.712 54.069 54.840 -0.098 0.000 0.803 312 L CB 1.507 43.522 42.059 -0.073 0.000 1.207 312 L HN 0.988 nan 8.230 nan 0.000 0.445 313 D N 0.923 121.267 120.400 -0.093 0.000 2.447 313 D HA 0.120 4.745 4.640 -0.023 0.000 0.265 313 D C 0.905 177.168 176.300 -0.061 0.000 1.250 313 D CA -0.389 53.561 54.000 -0.082 0.000 1.046 313 D CB 0.707 41.464 40.800 -0.071 0.000 1.095 313 D HN 0.364 nan 8.370 nan 0.000 0.555 314 L N -0.721 120.476 121.223 -0.044 0.000 2.275 314 L HA -0.063 4.263 4.340 -0.023 0.000 0.215 314 L C 1.167 178.043 176.870 0.011 0.000 1.119 314 L CA 0.997 55.825 54.840 -0.019 0.000 0.790 314 L CB -0.366 41.697 42.059 0.006 0.000 0.919 314 L HN 0.375 nan 8.230 nan 0.000 0.443 315 D N -0.012 120.388 120.400 0.000 0.000 2.355 315 D HA 0.032 4.658 4.640 -0.023 0.000 0.218 315 D C 1.638 177.939 176.300 0.001 0.000 1.004 315 D CA 1.029 55.034 54.000 0.008 0.000 0.880 315 D CB 0.501 41.301 40.800 -0.000 0.000 0.911 315 D HN 0.372 nan 8.370 nan 0.000 0.528 316 G N 1.190 109.982 108.800 -0.013 0.000 2.143 316 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.249 316 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.249 316 G C 0.179 175.063 174.900 -0.027 0.000 0.981 316 G CA -0.327 44.761 45.100 -0.019 0.000 0.665 316 G HN 0.195 nan 8.290 nan 0.000 0.528 317 N N -0.204 118.476 118.700 -0.032 0.000 2.515 317 N HA 0.474 5.200 4.740 -0.023 0.000 0.279 317 N C 0.584 176.062 175.510 -0.053 0.000 1.164 317 N CA -0.368 52.660 53.050 -0.037 0.000 0.982 317 N CB 1.698 40.164 38.487 -0.034 0.000 1.170 317 N HN 0.059 nan 8.380 nan 0.000 0.474 318 V N 2.024 121.906 119.914 -0.054 0.000 2.655 318 V HA -0.028 4.078 4.120 -0.023 0.000 0.300 318 V C 0.806 176.850 176.094 -0.085 0.000 1.044 318 V CA -0.120 62.139 62.300 -0.069 0.000 1.095 318 V CB 0.490 32.277 31.823 -0.060 0.000 0.952 318 V HN 0.445 nan 8.190 nan 0.000 0.485 319 Q N 3.194 122.925 119.800 -0.116 0.000 2.314 319 Q HA 0.160 4.486 4.340 -0.023 0.000 0.258 319 Q C 0.261 176.188 176.000 -0.122 0.000 0.954 319 Q CA -0.192 55.530 55.803 -0.135 0.000 0.890 319 Q CB 1.079 29.695 28.738 -0.204 0.000 1.210 319 Q HN 0.932 nan 8.270 nan 0.000 0.410 320 E N 1.453 121.592 120.200 -0.103 0.000 2.413 320 E HA 0.128 4.464 4.350 -0.023 0.000 0.263 320 E C -0.332 176.209 176.600 -0.099 0.000 1.015 320 E CA -0.238 56.110 56.400 -0.087 0.000 0.916 320 E CB 0.518 30.177 29.700 -0.069 0.000 0.947 320 E HN 0.266 nan 8.360 nan 0.000 0.440 321 I N 2.896 123.417 120.570 -0.082 0.000 2.342 321 I HA 0.190 4.346 4.170 -0.023 0.000 0.291 321 I C -0.196 175.885 176.117 -0.061 0.000 1.010 321 I CA -0.885 60.368 61.300 -0.078 0.000 1.308 321 I CB 0.513 38.476 38.000 -0.063 0.000 1.400 321 I HN 0.552 nan 8.210 nan 0.000 0.488 322 I N 6.019 126.552 120.570 -0.060 0.000 2.336 322 I HA 0.225 4.381 4.170 -0.023 0.000 0.292 322 I C 0.671 176.770 176.117 -0.030 0.000 0.991 322 I CA -0.417 60.856 61.300 -0.044 0.000 1.227 322 I CB 0.744 38.716 38.000 -0.047 0.000 1.366 322 I HN 0.444 nan 8.210 nan 0.000 0.466 323 E N 4.992 125.179 120.200 -0.022 0.000 2.338 323 E HA 0.214 4.550 4.350 -0.023 0.000 0.272 323 E C -0.002 176.592 176.600 -0.009 0.000 1.029 323 E CA -0.661 55.732 56.400 -0.013 0.000 0.872 323 E CB 0.918 30.612 29.700 -0.010 0.000 1.015 323 E HN 0.354 nan 8.360 nan 0.000 0.417 324 R N 1.560 122.059 120.500 -0.002 0.000 2.442 324 R HA 0.009 4.335 4.340 -0.023 0.000 0.291 324 R C 0.809 177.107 176.300 -0.003 0.000 1.069 324 R CA 0.434 56.532 56.100 -0.003 0.000 1.022 324 R CB 0.471 30.775 30.300 0.006 0.000 0.976 324 R HN 0.656 nan 8.270 nan 0.000 0.443 325 T N -0.733 113.815 114.554 -0.009 0.000 3.015 325 T HA 0.077 4.413 4.350 -0.023 0.000 0.250 325 T C 0.316 175.010 174.700 -0.010 0.000 1.057 325 T CA -0.286 61.810 62.100 -0.007 0.000 1.066 325 T CB 0.151 69.014 68.868 -0.008 0.000 0.959 325 T HN 0.475 nan 8.240 nan 0.000 0.488 326 D N 2.792 123.175 120.400 -0.028 0.000 2.364 326 D HA 0.178 4.804 4.640 -0.023 0.000 0.236 326 D C -0.020 176.264 176.300 -0.026 0.000 1.221 326 D CA 0.037 54.006 54.000 -0.052 0.000 0.891 326 D CB 0.193 40.926 40.800 -0.111 0.000 1.190 326 D HN 0.241 nan 8.370 nan 0.000 0.449 327 D N -0.443 119.946 120.400 -0.020 0.000 2.449 327 D HA 0.010 4.636 4.640 -0.023 0.000 0.236 327 D C 0.108 176.501 176.300 0.154 0.000 1.149 327 D CA 0.372 54.421 54.000 0.081 0.000 0.878 327 D CB 0.391 41.294 40.800 0.171 0.000 1.198 327 D HN 0.069 nan 8.370 nan 0.000 0.446 328 S N 0.829 116.622 115.700 0.154 0.000 2.475 328 S HA 0.070 4.526 4.470 -0.023 0.000 0.281 328 S C 1.071 175.716 174.600 0.074 0.000 1.198 328 S CA -0.646 57.620 58.200 0.110 0.000 1.063 328 S CB 1.135 64.354 63.200 0.031 0.000 0.972 328 S HN 0.450 nan 8.310 nan 0.000 0.486 329 E N 3.878 124.091 120.200 0.022 0.000 2.085 329 E HA -0.187 4.149 4.350 -0.023 0.000 0.194 329 E C 1.789 178.057 176.600 -0.555 0.000 0.994 329 E CA 1.533 57.734 56.400 -0.331 0.000 0.801 329 E CB -0.174 29.358 29.700 -0.282 0.000 0.743 329 E HN 0.856 nan 8.360 nan 0.000 0.453 330 L N 0.849 121.640 121.223 -0.720 0.000 1.989 330 L HA -0.234 4.092 4.340 -0.023 0.000 0.211 330 L C 2.273 179.026 176.870 -0.196 0.000 1.071 330 L CA 1.731 56.237 54.840 -0.555 0.000 0.749 330 L CB -0.241 41.638 42.059 -0.300 0.000 0.890 330 L HN 0.150 nan 8.230 nan 0.000 0.431 331 E N -0.190 119.949 120.200 -0.102 0.000 2.106 331 E HA -0.179 4.157 4.350 -0.023 0.000 0.192 331 E C 2.162 178.775 176.600 0.021 0.000 0.984 331 E CA 1.752 58.147 56.400 -0.009 0.000 0.806 331 E CB -0.483 29.233 29.700 0.026 0.000 0.750 331 E HN 0.659 nan 8.360 nan 0.000 0.458 332 V N -0.556 119.358 119.914 0.000 0.000 3.306 332 V HA -0.010 4.096 4.120 -0.023 0.000 0.264 332 V C 1.974 178.130 176.094 0.104 0.000 1.149 332 V CA 1.754 64.104 62.300 0.085 0.000 1.143 332 V CB -0.545 31.325 31.823 0.078 0.000 0.767 332 V HN 0.256 nan 8.190 nan 0.000 0.476 333 T N -0.690 113.852 114.554 -0.019 0.000 3.085 333 T HA 0.266 4.602 4.350 -0.023 0.000 0.241 333 T C 1.558 176.273 174.700 0.024 0.000 0.988 333 T CA 1.001 63.099 62.100 -0.003 0.000 1.117 333 T CB 0.015 68.815 68.868 -0.114 0.000 0.978 333 T HN 0.667 nan 8.240 nan 0.000 0.454 334 I N -0.856 119.722 120.570 0.012 0.000 4.338 334 I HA 0.594 4.750 4.170 -0.023 0.000 0.329 334 I C 0.938 177.090 176.117 0.058 0.000 1.378 334 I CA -0.902 60.422 61.300 0.040 0.000 1.170 334 I CB 0.147 38.179 38.000 0.053 0.000 1.206 334 I HN 0.222 nan 8.210 nan 0.000 0.432 335 G N 0.829 109.660 108.800 0.052 0.000 2.588 335 G HA2 0.448 4.394 3.960 -0.023 0.000 0.278 335 G HA3 0.448 4.394 3.960 -0.023 0.000 0.278 335 G C 0.990 175.940 174.900 0.083 0.000 1.307 335 G CA 0.117 45.254 45.100 0.061 0.000 1.016 335 G HN 0.263 nan 8.290 nan 0.000 0.503 336 A N -0.764 122.103 122.820 0.078 0.000 1.940 336 A HA -0.018 4.288 4.320 -0.023 0.000 0.219 336 A C 1.558 179.203 177.584 0.103 0.000 1.176 336 A CA 1.906 53.994 52.037 0.085 0.000 0.631 336 A CB -0.124 18.918 19.000 0.070 0.000 0.814 336 A HN 0.471 nan 8.150 nan 0.000 0.446 337 D N -0.341 120.121 120.400 0.103 0.000 2.388 337 D HA 0.225 4.851 4.640 -0.023 0.000 0.221 337 D C 0.839 177.231 176.300 0.153 0.000 1.133 337 D CA 0.446 54.517 54.000 0.118 0.000 0.831 337 D CB 0.002 40.859 40.800 0.096 0.000 0.962 337 D HN 0.365 nan 8.370 nan 0.000 0.502 338 G N 0.469 109.364 108.800 0.159 0.000 2.599 338 G HA2 0.376 4.322 3.960 -0.023 0.000 0.264 338 G HA3 0.376 4.322 3.960 -0.023 0.000 0.264 338 G C -0.932 174.132 174.900 0.274 0.000 1.200 338 G CA -0.226 44.988 45.100 0.190 0.000 0.896 338 G HN 0.103 nan 8.290 nan 0.000 0.536 339 F N 0.530 120.544 119.950 0.107 0.000 2.615 339 F HA 0.584 5.097 4.527 -0.023 0.000 0.312 339 F C -0.270 175.612 175.800 0.138 0.000 1.119 339 F CA -0.742 57.277 58.000 0.032 0.000 0.979 339 F CB 2.118 41.062 39.000 -0.093 0.000 1.266 339 F HN 0.766 nan 8.300 nan 0.000 0.444 340 S N 4.728 119.974 115.700 -0.757 0.000 2.556 340 S HA 0.851 5.307 4.470 -0.023 0.000 0.271 340 S C -1.339 172.829 174.600 -0.720 0.000 1.135 340 S CA -0.719 57.154 58.200 -0.545 0.000 0.858 340 S CB 1.785 64.871 63.200 -0.190 0.000 1.114 340 S HN 0.910 nan 8.310 nan 0.000 0.468 341 F N -0.782 118.963 119.950 -0.341 0.000 2.561 341 F HA 0.814 5.328 4.527 -0.022 0.000 0.321 341 F C 0.815 176.589 175.800 -0.043 0.000 1.065 341 F CA -0.932 56.936 58.000 -0.220 0.000 0.934 341 F CB 1.157 40.136 39.000 -0.036 0.000 1.215 341 F HN 0.491 nan 8.300 nan 0.000 0.471 342 T N -0.202 114.466 114.554 0.190 0.000 2.953 342 T HA 0.211 4.547 4.350 -0.023 0.000 0.247 342 T C 0.487 175.368 174.700 0.301 0.000 1.029 342 T CA 0.595 62.794 62.100 0.164 0.000 1.144 342 T CB -0.115 68.794 68.868 0.069 0.000 0.870 342 T HN 0.460 nan 8.240 nan 0.000 0.446 343 R N 1.169 121.839 120.500 0.283 0.000 2.439 343 R HA 0.665 4.991 4.340 -0.023 0.000 0.310 343 R C -0.659 175.658 176.300 0.028 0.000 0.955 343 R CA -0.551 55.658 56.100 0.182 0.000 0.853 343 R CB 1.434 31.775 30.300 0.067 0.000 1.171 343 R HN 0.257 nan 8.270 nan 0.000 0.449 344 A N 1.840 124.541 122.820 -0.199 0.000 2.573 344 A HA 0.316 4.622 4.320 -0.023 0.000 0.250 344 A C 1.384 178.780 177.584 -0.313 0.000 1.049 344 A CA 1.186 52.826 52.037 -0.662 0.000 0.767 344 A CB -0.563 18.162 19.000 -0.458 0.000 0.965 344 A HN 1.035 nan 8.150 nan 0.000 0.514 345 G N 1.733 110.355 108.800 -0.296 0.000 2.179 345 G HA2 -0.216 3.730 3.960 -0.023 0.000 0.260 345 G HA3 -0.216 3.730 3.960 -0.023 0.000 0.260 345 G C -0.021 174.849 174.900 -0.049 0.000 0.977 345 G CA 0.538 45.560 45.100 -0.129 0.000 0.641 345 G HN 1.088 nan 8.290 nan 0.000 0.533 346 D N -0.202 120.183 120.400 -0.025 0.000 2.303 346 D HA 0.539 5.165 4.640 -0.023 0.000 0.236 346 D C 1.153 177.489 176.300 0.060 0.000 1.068 346 D CA -0.619 53.389 54.000 0.015 0.000 0.830 346 D CB 1.484 42.290 40.800 0.010 0.000 1.109 346 D HN 0.062 nan 8.370 nan 0.000 0.496 347 E N 2.441 122.682 120.200 0.068 0.000 2.106 347 E HA -0.126 4.210 4.350 -0.023 0.000 0.192 347 E C -0.163 176.466 176.600 0.047 0.000 0.984 347 E CA 0.579 57.045 56.400 0.110 0.000 0.806 347 E CB -0.014 29.743 29.700 0.096 0.000 0.750 347 E HN 0.493 nan 8.360 nan 0.000 0.458 348 D N -0.897 119.510 120.400 0.011 0.000 2.450 348 D HA 0.222 4.848 4.640 -0.023 0.000 0.247 348 D C 0.736 176.997 176.300 -0.066 0.000 1.162 348 D CA 1.417 55.402 54.000 -0.026 0.000 0.879 348 D CB 0.329 41.121 40.800 -0.013 0.000 1.163 348 D HN 0.339 nan 8.370 nan 0.000 0.472 349 G N 2.430 111.140 108.800 -0.149 0.000 2.148 349 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.254 349 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.254 349 G C 0.325 174.925 174.900 -0.500 0.000 0.981 349 G CA 0.392 45.338 45.100 -0.256 0.000 0.670 349 G HN 0.577 nan 8.290 nan 0.000 0.528 350 S N -0.790 114.630 115.700 -0.466 0.000 2.651 350 S HA 0.794 5.250 4.470 -0.023 0.000 0.291 350 S C -0.761 173.359 174.600 -0.801 0.000 1.141 350 S CA -0.380 57.481 58.200 -0.564 0.000 1.027 350 S CB 1.090 64.177 63.200 -0.189 0.000 1.043 350 S HN 0.330 nan 8.310 nan 0.000 0.530 351 Y N 0.884 120.972 120.300 -0.353 0.000 2.361 351 Y HA 0.384 4.920 4.550 -0.022 0.000 0.337 351 Y C 0.174 175.909 175.900 -0.276 0.000 0.965 351 Y CA -0.730 57.259 58.100 -0.185 0.000 1.091 351 Y CB 1.154 39.524 38.460 -0.149 0.000 1.182 351 Y HN 0.605 nan 8.280 nan 0.000 0.450 352 H N 1.920 121.102 119.070 0.188 0.000 2.638 352 H HA 0.356 4.898 4.556 -0.023 0.000 0.317 352 H C 0.748 176.180 175.328 0.174 0.000 1.006 352 H CA -0.262 55.924 56.048 0.230 0.000 1.222 352 H CB 1.686 31.574 29.762 0.211 0.000 1.419 352 H HN 1.007 nan 8.280 nan 0.000 0.489 353 G N 3.764 112.712 108.800 0.247 0.000 2.249 353 G HA2 -0.251 3.695 3.960 -0.023 0.000 0.273 353 G HA3 -0.251 3.695 3.960 -0.023 0.000 0.273 353 G C 0.000 174.985 174.900 0.141 0.000 1.036 353 G CA 0.809 46.014 45.100 0.176 0.000 0.824 353 G HN 0.755 nan 8.290 nan 0.000 0.504 354 Q N -2.334 117.547 119.800 0.134 0.000 2.738 354 Q HA 0.788 5.114 4.340 -0.023 0.000 0.301 354 Q C -0.236 175.789 176.000 0.042 0.000 0.901 354 Q CA -0.646 55.217 55.803 0.099 0.000 0.756 354 Q CB 0.719 29.526 28.738 0.114 0.000 1.463 354 Q HN 1.257 nan 8.270 nan 0.000 0.432 355 A N 1.022 123.845 122.820 0.004 0.000 2.246 355 A HA 0.679 4.985 4.320 -0.023 0.000 0.291 355 A C 0.221 177.604 177.584 -0.334 0.000 1.103 355 A CA 0.050 52.031 52.037 -0.093 0.000 0.844 355 A CB 0.547 19.552 19.000 0.008 0.000 1.136 355 A HN 0.807 nan 8.150 nan 0.000 0.500 356 S N -0.116 115.254 115.700 -0.549 0.000 2.624 356 S HA 0.393 4.849 4.470 -0.023 0.000 0.263 356 S C -0.061 174.320 174.600 -0.365 0.000 1.287 356 S CA 0.014 57.617 58.200 -0.995 0.000 0.990 356 S CB 0.392 63.140 63.200 -0.753 0.000 0.950 356 S HN 0.739 nan 8.310 nan 0.000 0.561 357 K N -0.333 119.905 120.400 -0.271 0.000 3.209 357 K HA -0.183 4.123 4.320 -0.023 0.000 0.289 357 K C 0.882 177.275 176.600 -0.344 0.000 1.191 357 K CA 0.936 57.142 56.287 -0.136 0.000 0.851 357 K CB -2.496 30.005 32.500 0.001 0.000 1.242 357 K HN 1.935 nan 8.250 nan 0.000 0.480 358 G N -0.599 108.033 108.800 -0.280 0.000 2.132 358 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.234 358 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.234 358 G C -0.117 174.509 174.900 -0.457 0.000 0.989 358 G CA 0.245 45.131 45.100 -0.355 0.000 0.676 358 G HN 0.198 nan 8.290 nan 0.000 0.522 359 F N 0.176 120.109 119.950 -0.029 0.000 2.507 359 F HA 0.798 5.313 4.527 -0.020 0.000 0.327 359 F C 0.641 176.435 175.800 -0.010 0.000 1.068 359 F CA -0.879 57.110 58.000 -0.018 0.000 0.965 359 F CB 1.768 40.751 39.000 -0.029 0.000 1.192 359 F HN -0.071 nan 8.300 nan 0.000 0.476 360 K N 0.958 121.497 120.400 0.232 0.000 2.395 360 K HA 0.549 4.855 4.320 -0.023 0.000 0.247 360 K C -1.115 175.554 176.600 0.114 0.000 0.973 360 K CA -1.023 55.346 56.287 0.137 0.000 0.828 360 K CB 2.139 34.703 32.500 0.107 0.000 1.272 360 K HN 0.462 nan 8.250 nan 0.000 0.439 361 L N 2.368 123.643 121.223 0.086 0.000 2.601 361 L HA -0.037 4.289 4.340 -0.023 0.000 0.277 361 L C 1.159 178.065 176.870 0.060 0.000 1.219 361 L CA 0.067 54.948 54.840 0.069 0.000 0.915 361 L CB -0.097 42.002 42.059 0.067 0.000 1.160 361 L HN 0.787 nan 8.230 nan 0.000 0.494 362 G N 0.000 108.826 108.800 0.044 0.000 5.446 362 G HA2 0.000 3.946 3.960 -0.023 0.000 0.244 362 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 362 G CA 0.000 45.122 45.100 0.036 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925