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 3ojj_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 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 I N 5.248 125.818 120.570 -0.001 0.000 2.301 5 I HA 0.328 4.484 4.170 -0.022 0.000 0.292 5 I C -2.116 174.003 176.117 0.003 0.000 1.046 5 I CA -2.047 59.248 61.300 -0.010 0.000 1.282 5 I CB 0.749 38.747 38.000 -0.003 0.000 1.409 5 I HN 0.058 nan 8.210 nan 0.000 0.484 6 P HA 0.045 nan 4.420 nan 0.000 0.272 6 P C -0.724 176.548 177.300 -0.046 0.000 1.223 6 P CA -0.558 62.522 63.100 -0.034 0.000 0.784 6 P CB 0.777 32.446 31.700 -0.052 0.000 0.923 7 K N 3.257 123.637 120.400 -0.033 0.000 2.349 7 K HA 0.247 4.554 4.320 -0.022 0.000 0.289 7 K C -2.077 174.459 176.600 -0.107 0.000 1.064 7 K CA -1.613 54.651 56.287 -0.039 0.000 0.947 7 K CB -0.366 32.137 32.500 0.004 0.000 1.007 7 K HN 0.291 nan 8.250 nan 0.000 0.478 8 P HA -0.082 nan 4.420 nan 0.000 0.269 8 P C 0.594 177.821 177.300 -0.122 0.000 1.217 8 P CA -0.439 62.499 63.100 -0.270 0.000 0.783 8 P CB 0.706 32.040 31.700 -0.609 0.000 0.898 9 V N 0.649 120.509 119.914 -0.090 0.000 2.453 9 V HA -0.119 3.988 4.120 -0.022 0.000 0.247 9 V C 1.254 177.338 176.094 -0.016 0.000 1.048 9 V CA 1.665 63.941 62.300 -0.041 0.000 1.049 9 V CB -1.236 30.567 31.823 -0.034 0.000 0.672 9 V HN 0.688 nan 8.190 nan 0.000 0.457 10 A N 2.489 125.293 122.820 -0.026 0.000 2.540 10 A HA 0.288 4.595 4.320 -0.022 0.000 0.239 10 A C -1.860 175.799 177.584 0.126 0.000 1.061 10 A CA -0.645 51.412 52.037 0.032 0.000 0.758 10 A CB -0.578 18.439 19.000 0.029 0.000 0.991 10 A HN 0.347 nan 8.150 nan 0.000 0.502 11 P HA 0.298 nan 4.420 nan 0.000 0.271 11 P C -0.152 177.180 177.300 0.054 0.000 1.216 11 P CA 0.108 63.252 63.100 0.073 0.000 0.776 11 P CB 0.812 32.517 31.700 0.008 0.000 0.881 12 A N 5.544 128.302 122.820 -0.104 0.000 2.407 12 A HA 0.417 4.723 4.320 -0.022 0.000 0.248 12 A C -1.852 175.516 177.584 -0.360 0.000 1.082 12 A CA -1.240 50.474 52.037 -0.539 0.000 0.785 12 A CB -1.122 17.526 19.000 -0.588 0.000 1.020 12 A HN 0.460 nan 8.150 nan 0.000 0.489 13 P HA 0.057 nan 4.420 nan 0.000 0.269 13 P C -0.847 176.301 177.300 -0.254 0.000 1.209 13 P CA -0.122 62.806 63.100 -0.287 0.000 0.776 13 P CB 0.553 32.040 31.700 -0.356 0.000 0.876 14 D N 2.477 122.775 120.400 -0.170 0.000 2.393 14 D HA 0.210 4.837 4.640 -0.022 0.000 0.232 14 D C -0.213 176.008 176.300 -0.131 0.000 1.192 14 D CA -0.260 53.648 54.000 -0.154 0.000 0.882 14 D CB -0.524 40.212 40.800 -0.107 0.000 1.038 14 D HN 0.190 nan 8.370 nan 0.000 0.499 15 I N 4.827 125.283 120.570 -0.191 0.000 2.365 15 I HA 0.076 4.232 4.170 -0.022 0.000 0.291 15 I C 1.565 177.590 176.117 -0.153 0.000 1.004 15 I CA -0.608 60.603 61.300 -0.149 0.000 1.311 15 I CB 1.643 39.486 38.000 -0.262 0.000 1.401 15 I HN 0.315 nan 8.210 nan 0.000 0.491 16 L N 5.960 127.144 121.223 -0.064 0.000 2.102 16 L HA 0.128 4.455 4.340 -0.022 0.000 0.202 16 L C 0.652 177.500 176.870 -0.037 0.000 1.076 16 L CA 0.837 55.652 54.840 -0.042 0.000 0.761 16 L CB -0.172 41.885 42.059 -0.002 0.000 0.921 16 L HN 0.704 nan 8.230 nan 0.000 0.444 17 R N -1.577 118.929 120.500 0.010 0.000 3.062 17 R HA 0.249 4.576 4.340 -0.022 0.000 0.279 17 R C -0.834 175.532 176.300 0.110 0.000 1.003 17 R CA -0.830 55.293 56.100 0.039 0.000 0.872 17 R CB 0.004 30.298 30.300 -0.010 0.000 1.280 17 R HN 0.047 nan 8.270 nan 0.000 0.516 18 C N 0.281 119.584 119.300 0.005 0.000 2.657 18 C HA 0.711 5.158 4.460 -0.022 0.000 0.420 18 C C 1.279 176.113 174.990 -0.260 0.000 1.323 18 C CA 0.380 59.181 59.018 -0.362 0.000 1.894 18 C CB 0.176 27.340 27.740 -0.960 0.000 2.681 18 C HN 0.955 nan 8.230 nan 0.000 0.613 19 A N 2.545 125.261 122.820 -0.173 0.000 1.917 19 A HA 0.600 4.907 4.320 -0.022 0.000 0.200 19 A C 0.233 177.923 177.584 0.176 0.000 1.671 19 A CA 0.660 52.727 52.037 0.050 0.000 1.034 19 A CB 0.066 19.243 19.000 0.295 0.000 1.057 19 A HN 1.688 nan 8.150 nan 0.000 0.507 20 Y N -3.013 117.338 120.300 0.086 0.000 2.656 20 Y HA 0.742 5.278 4.550 -0.023 0.000 0.334 20 Y C -0.835 175.131 175.900 0.110 0.000 1.179 20 Y CA -1.234 56.939 58.100 0.121 0.000 1.050 20 Y CB 0.594 39.176 38.460 0.204 0.000 1.308 20 Y HN 0.436 nan 8.280 nan 0.000 0.456 21 A N 1.610 124.510 122.820 0.133 0.000 2.350 21 A HA 0.610 4.917 4.320 -0.022 0.000 0.324 21 A C -1.254 176.354 177.584 0.039 0.000 1.118 21 A CA -0.797 51.154 52.037 -0.144 0.000 0.783 21 A CB 1.532 20.439 19.000 -0.156 0.000 1.236 21 A HN 0.789 nan 8.150 nan 0.000 0.457 22 E N 2.379 122.532 120.200 -0.077 0.000 2.109 22 E HA 0.525 4.862 4.350 -0.022 0.000 0.278 22 E C -1.438 175.063 176.600 -0.165 0.000 0.954 22 E CA -0.283 56.077 56.400 -0.067 0.000 0.779 22 E CB 0.596 30.289 29.700 -0.011 0.000 1.093 22 E HN 0.618 nan 8.360 nan 0.000 0.401 23 L N 4.584 125.691 121.223 -0.193 0.000 2.307 23 L HA 0.405 4.732 4.340 -0.022 0.000 0.284 23 L C -0.410 176.381 176.870 -0.131 0.000 1.023 23 L CA -1.156 53.535 54.840 -0.249 0.000 0.810 23 L CB 1.800 43.637 42.059 -0.370 0.000 1.231 23 L HN 0.341 nan 8.230 nan 0.000 0.423 24 V N 4.061 123.939 119.914 -0.060 0.000 2.530 24 V HA 0.302 4.409 4.120 -0.022 0.000 0.282 24 V C 0.215 176.377 176.094 0.114 0.000 1.048 24 V CA -0.457 61.850 62.300 0.011 0.000 0.997 24 V CB 1.461 33.289 31.823 0.009 0.000 0.987 24 V HN 0.552 nan 8.190 nan 0.000 0.477 25 V N 1.908 121.864 119.914 0.069 0.000 2.914 25 V HA 0.649 4.756 4.120 -0.022 0.000 0.314 25 V C 0.684 176.797 176.094 0.032 0.000 1.084 25 V CA 0.178 62.528 62.300 0.083 0.000 0.963 25 V CB 1.757 33.636 31.823 0.093 0.000 1.025 25 V HN 0.840 nan 8.190 nan 0.000 0.432 26 T N -2.120 112.441 114.554 0.011 0.000 3.044 26 T HA 0.162 4.498 4.350 -0.022 0.000 0.255 26 T C 0.409 175.108 174.700 -0.002 0.000 1.073 26 T CA 1.100 63.197 62.100 -0.005 0.000 1.125 26 T CB -0.052 68.802 68.868 -0.024 0.000 0.908 26 T HN 0.827 nan 8.240 nan 0.000 0.480 27 D N 0.347 120.749 120.400 0.003 0.000 2.421 27 D HA 0.255 4.882 4.640 -0.022 0.000 0.254 27 D C 0.555 176.868 176.300 0.021 0.000 1.238 27 D CA -0.569 53.434 54.000 0.006 0.000 0.919 27 D CB 1.763 42.562 40.800 -0.001 0.000 1.152 27 D HN 0.010 nan 8.370 nan 0.000 0.552 28 L N 4.425 125.660 121.223 0.020 0.000 2.046 28 L HA -0.015 4.312 4.340 -0.022 0.000 0.208 28 L C 2.208 179.100 176.870 0.037 0.000 1.077 28 L CA 2.252 57.108 54.840 0.027 0.000 0.747 28 L CB -0.428 41.639 42.059 0.013 0.000 0.896 28 L HN 0.534 nan 8.230 nan 0.000 0.432 29 A N -0.902 121.933 122.820 0.025 0.000 1.902 29 A HA -0.233 4.074 4.320 -0.022 0.000 0.217 29 A C 2.341 179.948 177.584 0.039 0.000 1.181 29 A CA 1.872 53.925 52.037 0.026 0.000 0.623 29 A CB -0.460 18.549 19.000 0.014 0.000 0.818 29 A HN 0.449 nan 8.150 nan 0.000 0.443 30 K N -0.088 120.333 120.400 0.035 0.000 2.097 30 K HA -0.074 4.232 4.320 -0.022 0.000 0.206 30 K C 2.333 178.981 176.600 0.079 0.000 1.049 30 K CA 1.509 57.820 56.287 0.040 0.000 0.933 30 K CB -0.164 32.344 32.500 0.013 0.000 0.717 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 S N 0.627 116.390 115.700 0.104 0.000 2.383 31 S HA -0.119 4.337 4.470 -0.022 0.000 0.227 31 S C 1.859 176.631 174.600 0.287 0.000 1.026 31 S CA 0.916 59.243 58.200 0.212 0.000 0.981 31 S CB -0.127 63.208 63.200 0.224 0.000 0.818 31 S HN 0.291 nan 8.310 nan 0.000 0.472 32 R N 1.549 122.150 120.500 0.169 0.000 2.081 32 R HA -0.110 4.217 4.340 -0.022 0.000 0.235 32 R C 1.760 178.127 176.300 0.111 0.000 1.131 32 R CA 1.538 57.718 56.100 0.135 0.000 0.960 32 R CB -0.310 30.027 30.300 0.063 0.000 0.856 32 R HN 0.269 nan 8.270 nan 0.000 0.436 33 N N 0.253 119.006 118.700 0.088 0.000 2.061 33 N HA -0.220 4.506 4.740 -0.022 0.000 0.193 33 N C 1.405 176.945 175.510 0.049 0.000 1.030 33 N CA 1.534 54.616 53.050 0.054 0.000 0.856 33 N CB -0.538 37.980 38.487 0.051 0.000 1.023 33 N HN 0.201 nan 8.380 nan 0.000 0.424 34 F N 0.154 120.051 119.950 -0.088 0.000 2.084 34 F HA -0.146 4.371 4.527 -0.017 0.000 0.296 34 F C 1.849 177.492 175.800 -0.261 0.000 1.111 34 F CA 1.345 59.215 58.000 -0.217 0.000 1.224 34 F CB -0.445 38.350 39.000 -0.341 0.000 0.991 34 F HN 0.007 nan 8.300 nan 0.000 0.471 35 Y N -0.876 119.452 120.300 0.047 0.000 2.337 35 Y HA -0.057 4.481 4.550 -0.021 0.000 0.293 35 Y C 2.189 177.980 175.900 -0.182 0.000 1.123 35 Y CA 1.250 59.294 58.100 -0.093 0.000 1.201 35 Y CB -0.537 37.937 38.460 0.024 0.000 1.011 35 Y HN -0.072 nan 8.280 nan 0.000 0.545 36 V N -0.930 118.984 119.914 0.001 0.000 2.599 36 V HA -0.105 4.002 4.120 -0.022 0.000 0.237 36 V C 1.624 177.645 176.094 -0.121 0.000 1.081 36 V CA 1.351 63.607 62.300 -0.072 0.000 1.107 36 V CB -0.335 31.467 31.823 -0.034 0.000 0.808 36 V HN 0.171 nan 8.190 nan 0.000 0.486 37 D N 0.505 120.849 120.400 -0.093 0.000 2.117 37 D HA -0.099 4.527 4.640 -0.022 0.000 0.198 37 D C 2.119 178.330 176.300 -0.149 0.000 0.982 37 D CA 1.320 55.261 54.000 -0.099 0.000 0.828 37 D CB -0.058 40.706 40.800 -0.059 0.000 0.967 37 D HN 0.290 nan 8.370 nan 0.000 0.464 38 V N 0.930 120.715 119.914 -0.216 0.000 2.273 38 V HA -0.101 4.006 4.120 -0.022 0.000 0.242 38 V C 2.504 178.396 176.094 -0.337 0.000 1.035 38 V CA 0.998 63.122 62.300 -0.293 0.000 1.013 38 V CB -0.293 31.278 31.823 -0.419 0.000 0.652 38 V HN 0.128 nan 8.190 nan 0.000 0.452 39 L N 0.088 121.055 121.223 -0.426 0.000 2.446 39 L HA 0.293 4.620 4.340 -0.022 0.000 0.219 39 L C 1.758 178.448 176.870 -0.299 0.000 1.116 39 L CA 0.920 55.528 54.840 -0.388 0.000 0.844 39 L CB -0.326 41.451 42.059 -0.469 0.000 0.970 39 L HN 0.626 nan 8.230 nan 0.000 0.457 40 G N 0.804 109.440 108.800 -0.274 0.000 2.143 40 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.248 40 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.248 40 G C 0.272 174.925 174.900 -0.411 0.000 0.991 40 G CA -0.145 44.775 45.100 -0.300 0.000 0.689 40 G HN 0.207 nan 8.290 nan 0.000 0.522 41 L N 0.985 122.018 121.223 -0.317 0.000 2.483 41 L HA 0.283 4.610 4.340 -0.022 0.000 0.275 41 L C 1.010 177.669 176.870 -0.351 0.000 1.220 41 L CA -0.369 54.301 54.840 -0.284 0.000 0.833 41 L CB 0.331 42.282 42.059 -0.180 0.000 1.102 41 L HN 0.206 nan 8.230 nan 0.000 0.490 42 H N 1.398 120.467 119.070 -0.000 0.000 2.467 42 H HA 0.246 4.790 4.556 -0.020 0.000 0.326 42 H C -0.610 174.724 175.328 0.009 0.000 1.094 42 H CA -0.684 55.374 56.048 0.018 0.000 1.253 42 H CB 1.664 31.451 29.762 0.042 0.000 1.439 42 H HN 0.208 nan 8.280 nan 0.000 0.479 43 V N 3.397 123.366 119.914 0.092 0.000 2.455 43 V HA -0.036 4.071 4.120 -0.022 0.000 0.273 43 V C 1.016 177.144 176.094 0.057 0.000 1.045 43 V CA 0.199 62.534 62.300 0.059 0.000 0.976 43 V CB 1.162 33.001 31.823 0.028 0.000 0.993 43 V HN 0.839 nan 8.190 nan 0.000 0.475 44 S N 3.481 119.202 115.700 0.035 0.000 2.439 44 S HA 0.155 4.612 4.470 -0.022 0.000 0.224 44 S C -0.103 174.548 174.600 0.085 0.000 1.029 44 S CA 0.523 58.690 58.200 -0.056 0.000 0.946 44 S CB 0.086 63.050 63.200 -0.393 0.000 0.797 44 S HN 0.739 nan 8.310 nan 0.000 0.504 45 Y N 1.050 121.366 120.300 0.027 0.000 2.573 45 Y HA 0.413 4.951 4.550 -0.021 0.000 0.328 45 Y C -1.908 174.090 175.900 0.164 0.000 1.170 45 Y CA -1.073 57.060 58.100 0.055 0.000 1.078 45 Y CB 0.856 39.278 38.460 -0.064 0.000 1.341 45 Y HN 0.187 nan 8.280 nan 0.000 0.459 46 E N 2.979 122.808 120.200 -0.619 0.000 2.392 46 E HA 0.616 4.952 4.350 -0.022 0.000 0.279 46 E C -2.018 174.267 176.600 -0.525 0.000 0.964 46 E CA -0.932 55.267 56.400 -0.334 0.000 0.777 46 E CB 3.104 32.726 29.700 -0.131 0.000 1.249 46 E HN 0.478 nan 8.360 nan 0.000 0.449 47 D N -0.318 119.986 120.400 -0.160 0.000 2.895 47 D HA 0.052 4.678 4.640 -0.022 0.000 0.320 47 D C 0.583 176.877 176.300 -0.010 0.000 1.249 47 D CA -0.400 53.554 54.000 -0.077 0.000 0.997 47 D CB -0.109 40.721 40.800 0.049 0.000 1.430 47 D HN 0.585 nan 8.370 nan 0.000 0.558 48 E N -0.596 119.611 120.200 0.011 0.000 2.338 48 E HA -0.109 4.227 4.350 -0.022 0.000 0.197 48 E C 0.422 177.035 176.600 0.021 0.000 1.007 48 E CA 0.802 57.209 56.400 0.012 0.000 0.849 48 E CB -0.336 29.373 29.700 0.014 0.000 0.774 48 E HN 0.271 nan 8.360 nan 0.000 0.506 49 N N 0.019 118.744 118.700 0.041 0.000 2.407 49 N HA 0.085 4.812 4.740 -0.022 0.000 0.182 49 N C -0.009 175.517 175.510 0.027 0.000 1.079 49 N CA 0.368 53.441 53.050 0.038 0.000 0.882 49 N CB 0.745 39.264 38.487 0.055 0.000 1.106 49 N HN 0.191 nan 8.380 nan 0.000 0.461 50 Q N 0.077 119.907 119.800 0.050 0.000 2.418 50 Q HA 0.559 4.886 4.340 -0.022 0.000 0.282 50 Q C -1.243 174.767 176.000 0.016 0.000 1.044 50 Q CA -0.490 55.309 55.803 -0.007 0.000 0.813 50 Q CB 2.999 31.735 28.738 -0.004 0.000 1.428 50 Q HN -0.002 nan 8.270 nan 0.000 0.402 51 I N 1.459 121.969 120.570 -0.099 0.000 2.436 51 I HA 0.376 4.532 4.170 -0.022 0.000 0.289 51 I C -1.343 174.665 176.117 -0.181 0.000 1.010 51 I CA -0.726 60.548 61.300 -0.043 0.000 1.098 51 I CB 1.167 39.145 38.000 -0.037 0.000 1.266 51 I HN 0.506 nan 8.210 nan 0.000 0.434 52 Y N 6.519 126.803 120.300 -0.027 0.000 2.331 52 Y HA 0.655 5.193 4.550 -0.020 0.000 0.338 52 Y C -0.280 175.593 175.900 -0.045 0.000 0.976 52 Y CA -0.591 57.468 58.100 -0.068 0.000 1.137 52 Y CB 1.332 39.810 38.460 0.030 0.000 1.172 52 Y HN 0.290 nan 8.280 nan 0.000 0.478 53 L N 4.912 126.175 121.223 0.066 0.000 2.370 53 L HA 0.732 5.059 4.340 -0.022 0.000 0.266 53 L C -0.656 176.284 176.870 0.117 0.000 1.002 53 L CA -1.115 53.760 54.840 0.058 0.000 0.818 53 L CB 2.649 44.696 42.059 -0.020 0.000 1.325 53 L HN 0.643 nan 8.230 nan 0.000 0.418 54 R N 0.158 120.729 120.500 0.119 0.000 2.808 54 R HA 0.717 5.044 4.340 -0.022 0.000 0.272 54 R C -0.789 175.629 176.300 0.196 0.000 0.995 54 R CA -0.697 55.492 56.100 0.149 0.000 0.917 54 R CB 1.862 32.211 30.300 0.080 0.000 1.217 54 R HN 0.624 nan 8.270 nan 0.000 0.471 55 S N 0.872 116.704 115.700 0.220 0.000 2.645 55 S HA 0.134 4.591 4.470 -0.022 0.000 0.266 55 S C 0.680 175.438 174.600 0.262 0.000 1.258 55 S CA -0.735 57.620 58.200 0.259 0.000 0.990 55 S CB 0.426 63.804 63.200 0.297 0.000 0.967 55 S HN 0.598 nan 8.310 nan 0.000 0.556 56 F N 1.241 121.268 119.950 0.129 0.000 2.161 56 F HA -0.032 4.482 4.527 -0.022 0.000 0.300 56 F C 2.095 177.923 175.800 0.047 0.000 1.089 56 F CA 1.837 59.866 58.000 0.048 0.000 1.282 56 F CB -0.287 38.785 39.000 0.120 0.000 1.010 56 F HN 0.764 nan 8.300 nan 0.000 0.485 57 E N -0.575 119.694 120.200 0.116 0.000 2.476 57 E HA 0.003 4.339 4.350 -0.022 0.000 0.196 57 E C 0.112 176.734 176.600 0.037 0.000 1.029 57 E CA -0.179 56.249 56.400 0.047 0.000 0.896 57 E CB 0.164 29.952 29.700 0.147 0.000 1.012 57 E HN 0.188 nan 8.360 nan 0.000 0.475 58 E N 0.365 120.583 120.200 0.031 0.000 2.343 58 E HA 0.037 4.374 4.350 -0.022 0.000 0.269 58 E C 0.020 176.620 176.600 0.001 0.000 1.047 58 E CA -0.191 56.206 56.400 -0.005 0.000 0.874 58 E CB 0.445 30.130 29.700 -0.026 0.000 1.033 58 E HN 0.126 nan 8.360 nan 0.000 0.409 59 F N 3.671 123.547 119.950 -0.124 0.000 2.746 59 F HA 0.333 4.847 4.527 -0.021 0.000 0.313 59 F C 0.530 176.213 175.800 -0.195 0.000 1.095 59 F CA -0.680 57.218 58.000 -0.170 0.000 1.224 59 F CB -0.557 38.297 39.000 -0.243 0.000 1.060 59 F HN 0.365 nan 8.300 nan 0.000 0.584 60 I N -0.837 119.204 120.570 -0.882 0.000 3.211 60 I HA 0.155 4.312 4.170 -0.022 0.000 0.297 60 I C 2.086 178.061 176.117 -0.236 0.000 1.095 60 I CA -0.412 60.560 61.300 -0.548 0.000 1.239 60 I CB 0.276 37.952 38.000 -0.539 0.000 1.455 60 I HN 0.121 nan 8.210 nan 0.000 0.630 61 H N 1.643 120.541 119.070 -0.286 0.000 2.387 61 H HA -0.092 4.451 4.556 -0.022 0.000 0.299 61 H C -0.193 175.097 175.328 -0.064 0.000 1.090 61 H CA 1.891 57.837 56.048 -0.171 0.000 1.332 61 H CB 0.179 29.839 29.762 -0.170 0.000 1.386 61 H HN 0.811 nan 8.280 nan 0.000 0.516 62 H N -2.992 116.053 119.070 -0.040 0.000 3.003 62 H HA 0.154 4.698 4.556 -0.021 0.000 0.327 62 H C -0.735 174.610 175.328 0.028 0.000 1.353 62 H CA -0.616 55.416 56.048 -0.027 0.000 1.142 62 H CB 0.479 30.269 29.762 0.047 0.000 1.864 62 H HN 0.038 nan 8.280 nan 0.000 0.529 63 N N -0.280 118.586 118.700 0.278 0.000 2.197 63 N HA 0.197 4.924 4.740 -0.022 0.000 0.201 63 N C -0.718 175.021 175.510 0.383 0.000 1.148 63 N CA 0.021 53.261 53.050 0.317 0.000 0.883 63 N CB 1.046 39.732 38.487 0.332 0.000 1.012 63 N HN 0.240 nan 8.380 nan 0.000 0.507 64 L N 0.931 122.332 121.223 0.297 0.000 2.614 64 L HA 0.424 4.751 4.340 -0.022 0.000 0.264 64 L C -1.793 175.007 176.870 -0.116 0.000 0.940 64 L CA -0.714 54.204 54.840 0.130 0.000 0.903 64 L CB 1.845 43.957 42.059 0.089 0.000 1.306 64 L HN -0.295 nan 8.230 nan 0.000 0.410 65 V N 5.900 125.682 119.914 -0.220 0.000 2.384 65 V HA 0.502 4.609 4.120 -0.022 0.000 0.287 65 V C -0.158 175.724 176.094 -0.353 0.000 1.020 65 V CA -0.539 61.456 62.300 -0.509 0.000 0.850 65 V CB 1.569 32.979 31.823 -0.687 0.000 0.987 65 V HN 0.575 nan 8.190 nan 0.000 0.436 66 L N 4.485 125.498 121.223 -0.351 0.000 2.272 66 L HA 0.587 4.914 4.340 -0.022 0.000 0.289 66 L C 0.125 176.881 176.870 -0.190 0.000 1.032 66 L CA -0.030 54.675 54.840 -0.225 0.000 0.810 66 L CB 1.455 43.414 42.059 -0.166 0.000 1.205 66 L HN 0.569 nan 8.230 nan 0.000 0.422 67 T N 2.817 117.293 114.554 -0.130 0.000 2.809 67 T HA 0.205 4.542 4.350 -0.022 0.000 0.284 67 T C -0.188 174.489 174.700 -0.038 0.000 0.992 67 T CA -0.657 61.389 62.100 -0.090 0.000 0.957 67 T CB 1.648 70.465 68.868 -0.084 0.000 0.942 67 T HN 0.411 nan 8.240 nan 0.000 0.439 68 K N 2.324 122.712 120.400 -0.020 0.000 2.412 68 K HA 0.492 4.799 4.320 -0.022 0.000 0.281 68 K C 0.230 176.829 176.600 -0.001 0.000 1.027 68 K CA -0.029 56.256 56.287 -0.003 0.000 0.989 68 K CB 0.127 32.628 32.500 0.002 0.000 0.935 68 K HN 0.843 nan 8.250 nan 0.000 0.475 69 G N 3.236 112.037 108.800 0.002 0.000 2.600 69 G HA2 0.277 4.224 3.960 -0.022 0.000 0.293 69 G HA3 0.277 4.224 3.960 -0.022 0.000 0.293 69 G C -2.475 172.424 174.900 -0.002 0.000 1.408 69 G CA -0.877 44.223 45.100 0.000 0.000 0.782 69 G HN 0.442 nan 8.290 nan 0.000 0.482 70 P HA 0.106 nan 4.420 nan 0.000 0.222 70 P C 0.241 177.532 177.300 -0.014 0.000 1.153 70 P CA 0.602 63.697 63.100 -0.010 0.000 0.798 70 P CB 0.605 32.299 31.700 -0.010 0.000 0.796 71 V N 0.818 120.724 119.914 -0.012 0.000 2.443 71 V HA 0.525 4.632 4.120 -0.022 0.000 0.293 71 V C 0.212 176.304 176.094 -0.003 0.000 1.021 71 V CA -1.406 60.883 62.300 -0.017 0.000 0.848 71 V CB 1.182 32.992 31.823 -0.021 0.000 0.998 71 V HN 0.096 nan 8.190 nan 0.000 0.424 72 A N 4.127 126.940 122.820 -0.011 0.000 2.520 72 A HA 0.781 5.088 4.320 -0.022 0.000 0.245 72 A C 0.456 178.095 177.584 0.091 0.000 1.072 72 A CA 0.771 52.828 52.037 0.033 0.000 0.761 72 A CB 0.193 19.126 19.000 -0.111 0.000 1.004 72 A HN 1.888 nan 8.150 nan 0.000 0.499 73 A N 1.714 124.666 122.820 0.219 0.000 2.583 73 A HA 0.519 4.826 4.320 -0.022 0.000 0.292 73 A C -0.997 176.595 177.584 0.014 0.000 1.045 73 A CA -0.620 51.499 52.037 0.138 0.000 0.672 73 A CB 0.244 19.255 19.000 0.018 0.000 1.283 73 A HN 1.961 nan 8.150 nan 0.000 0.419 74 L N 1.055 122.242 121.223 -0.060 0.000 2.418 74 L HA 0.475 4.802 4.340 -0.022 0.000 0.274 74 L C 1.082 177.878 176.870 -0.124 0.000 1.135 74 L CA 0.603 55.353 54.840 -0.150 0.000 0.870 74 L CB 0.455 42.431 42.059 -0.138 0.000 1.154 74 L HN 0.856 nan 8.230 nan 0.000 0.462 75 K N 3.894 124.210 120.400 -0.140 0.000 2.242 75 K HA 0.451 4.758 4.320 -0.022 0.000 0.200 75 K C -0.142 176.360 176.600 -0.162 0.000 1.050 75 K CA 0.660 56.873 56.287 -0.123 0.000 0.981 75 K CB 0.359 32.802 32.500 -0.095 0.000 0.795 75 K HN 0.769 nan 8.250 nan 0.000 0.477 76 A N 0.711 123.403 122.820 -0.212 0.000 2.555 76 A HA 0.461 4.768 4.320 -0.022 0.000 0.297 76 A C -1.493 175.813 177.584 -0.463 0.000 1.060 76 A CA -0.707 51.156 52.037 -0.290 0.000 0.710 76 A CB 1.154 19.974 19.000 -0.301 0.000 1.282 76 A HN 0.142 nan 8.150 nan 0.000 0.399 77 M N 2.270 121.538 119.600 -0.552 0.000 2.061 77 M HA 0.534 5.001 4.480 -0.022 0.000 0.346 77 M C 0.137 175.875 176.300 -0.936 0.000 1.112 77 M CA -0.104 54.571 55.300 -1.041 0.000 1.021 77 M CB 1.404 33.317 32.600 -1.145 0.000 1.530 77 M HN 0.931 nan 8.290 nan 0.000 0.437 78 A N 4.536 126.795 122.820 -0.936 0.000 2.304 78 A HA 0.818 5.125 4.320 -0.022 0.000 0.323 78 A C -1.302 175.940 177.584 -0.569 0.000 1.195 78 A CA -0.405 51.200 52.037 -0.720 0.000 0.826 78 A CB 0.423 18.782 19.000 -1.068 0.000 1.184 78 A HN 0.731 nan 8.150 nan 0.000 0.496 79 F N 1.108 120.912 119.950 -0.244 0.000 2.458 79 F HA 0.540 5.055 4.527 -0.021 0.000 0.336 79 F C 0.738 176.395 175.800 -0.237 0.000 1.114 79 F CA -0.441 57.461 58.000 -0.164 0.000 0.987 79 F CB 1.818 40.709 39.000 -0.182 0.000 1.130 79 F HN 0.643 nan 8.300 nan 0.000 0.458 80 R N 2.560 122.950 120.500 -0.183 0.000 2.390 80 R HA 0.633 4.959 4.340 -0.022 0.000 0.291 80 R C -0.823 175.372 176.300 -0.175 0.000 1.070 80 R CA -0.518 55.229 56.100 -0.589 0.000 1.014 80 R CB 0.945 30.932 30.300 -0.522 0.000 1.007 80 R HN 0.637 nan 8.270 nan 0.000 0.466 81 V N 1.674 121.519 119.914 -0.115 0.000 3.093 81 V HA 0.429 4.536 4.120 -0.022 0.000 0.320 81 V C 1.189 177.364 176.094 0.136 0.000 1.093 81 V CA -0.791 61.535 62.300 0.043 0.000 1.016 81 V CB 1.769 33.640 31.823 0.081 0.000 1.096 81 V HN 0.915 nan 8.190 nan 0.000 0.452 82 R N 0.512 121.056 120.500 0.074 0.000 2.090 82 R HA 0.061 4.388 4.340 -0.022 0.000 0.228 82 R C 0.812 177.115 176.300 0.005 0.000 1.110 82 R CA 1.571 57.723 56.100 0.087 0.000 0.973 82 R CB -0.020 30.282 30.300 0.004 0.000 0.869 82 R HN 1.054 nan 8.270 nan 0.000 0.440 83 T N -4.841 109.615 114.554 -0.162 0.000 2.864 83 T HA 0.362 4.699 4.350 -0.022 0.000 0.299 83 T C -2.425 172.024 174.700 -0.417 0.000 1.166 83 T CA -1.969 59.811 62.100 -0.533 0.000 1.007 83 T CB 2.190 70.871 68.868 -0.313 0.000 1.219 83 T HN -0.253 nan 8.240 nan 0.000 0.506 84 P HA -0.087 nan 4.420 nan 0.000 0.216 84 P C 1.042 178.314 177.300 -0.047 0.000 1.150 84 P CA 1.206 64.226 63.100 -0.134 0.000 0.843 84 P CB 0.050 31.682 31.700 -0.114 0.000 0.787 85 E N -0.747 119.398 120.200 -0.091 0.000 2.204 85 E HA -0.149 4.188 4.350 -0.022 0.000 0.194 85 E C 1.621 178.202 176.600 -0.032 0.000 0.989 85 E CA 0.900 57.271 56.400 -0.048 0.000 0.824 85 E CB -0.901 28.762 29.700 -0.062 0.000 0.756 85 E HN 0.342 nan 8.360 nan 0.000 0.477 86 D N -0.192 120.181 120.400 -0.044 0.000 2.264 86 D HA -0.093 4.534 4.640 -0.022 0.000 0.208 86 D C 1.736 178.037 176.300 0.002 0.000 0.966 86 D CA 0.635 54.612 54.000 -0.037 0.000 0.864 86 D CB 0.229 41.002 40.800 -0.046 0.000 0.933 86 D HN 0.096 nan 8.370 nan 0.000 0.499 87 V N 1.706 121.660 119.914 0.065 0.000 2.358 87 V HA -0.196 3.911 4.120 -0.022 0.000 0.246 87 V C 2.008 178.160 176.094 0.098 0.000 1.047 87 V CA 1.508 63.885 62.300 0.128 0.000 1.035 87 V CB -0.348 31.593 31.823 0.198 0.000 0.658 87 V HN 0.055 nan 8.190 nan 0.000 0.452 88 D N 0.291 120.733 120.400 0.071 0.000 2.123 88 D HA -0.176 4.451 4.640 -0.022 0.000 0.196 88 D C 2.218 178.548 176.300 0.049 0.000 0.992 88 D CA 1.305 55.342 54.000 0.062 0.000 0.833 88 D CB -0.188 40.636 40.800 0.041 0.000 0.954 88 D HN 0.438 nan 8.370 nan 0.000 0.455 89 K N 0.643 121.052 120.400 0.015 0.000 2.097 89 K HA -0.054 4.253 4.320 -0.022 0.000 0.206 89 K C 2.180 178.783 176.600 0.004 0.000 1.049 89 K CA 1.022 57.309 56.287 -0.001 0.000 0.933 89 K CB -0.057 32.413 32.500 -0.051 0.000 0.717 89 K HN 0.019 nan 8.250 nan 0.000 0.442 90 A N 1.522 124.315 122.820 -0.045 0.000 1.902 90 A HA -0.241 4.066 4.320 -0.022 0.000 0.217 90 A C 2.072 179.767 177.584 0.184 0.000 1.181 90 A CA 1.726 53.720 52.037 -0.072 0.000 0.623 90 A CB -0.452 18.362 19.000 -0.309 0.000 0.818 90 A HN 0.404 nan 8.150 nan 0.000 0.443 91 E N -0.231 120.068 120.200 0.165 0.000 2.051 91 E HA -0.117 4.219 4.350 -0.022 0.000 0.192 91 E C 2.128 178.836 176.600 0.180 0.000 0.991 91 E CA 1.085 57.603 56.400 0.198 0.000 0.799 91 E CB -0.264 29.529 29.700 0.154 0.000 0.748 91 E HN 0.532 nan 8.360 nan 0.000 0.449 92 A N 0.054 122.953 122.820 0.131 0.000 1.930 92 A HA -0.189 4.117 4.320 -0.022 0.000 0.217 92 A C 2.024 179.667 177.584 0.098 0.000 1.175 92 A CA 1.394 53.488 52.037 0.096 0.000 0.627 92 A CB -0.875 18.166 19.000 0.068 0.000 0.815 92 A HN 0.559 nan 8.150 nan 0.000 0.443 93 Y N -1.081 119.203 120.300 -0.026 0.000 2.114 93 Y HA -0.257 4.279 4.550 -0.022 0.000 0.284 93 Y C 2.209 178.018 175.900 -0.153 0.000 1.143 93 Y CA 2.184 60.209 58.100 -0.126 0.000 1.135 93 Y CB -0.431 37.890 38.460 -0.231 0.000 0.980 93 Y HN 0.372 nan 8.280 nan 0.000 0.499 94 Y N 0.383 120.810 120.300 0.212 0.000 2.293 94 Y HA -0.233 4.304 4.550 -0.021 0.000 0.291 94 Y C 2.533 178.464 175.900 0.053 0.000 1.137 94 Y CA 1.735 59.923 58.100 0.146 0.000 1.202 94 Y CB -0.503 38.077 38.460 0.200 0.000 0.990 94 Y HN 0.249 nan 8.280 nan 0.000 0.537 95 Q N -0.174 119.726 119.800 0.167 0.000 2.119 95 Q HA -0.237 4.090 4.340 -0.022 0.000 0.201 95 Q C 2.142 178.151 176.000 0.014 0.000 0.972 95 Q CA 1.634 57.490 55.803 0.088 0.000 0.847 95 Q CB -0.123 28.662 28.738 0.078 0.000 0.903 95 Q HN 0.562 nan 8.270 nan 0.000 0.433 96 E N 0.740 120.913 120.200 -0.044 0.000 2.150 96 E HA -0.146 4.191 4.350 -0.022 0.000 0.193 96 E C 1.607 178.130 176.600 -0.128 0.000 0.985 96 E CA 0.456 56.796 56.400 -0.100 0.000 0.814 96 E CB 0.058 29.667 29.700 -0.152 0.000 0.752 96 E HN 0.325 nan 8.360 nan 0.000 0.466 97 L N -0.213 120.916 121.223 -0.157 0.000 2.551 97 L HA 0.059 4.386 4.340 -0.022 0.000 0.228 97 L C 1.401 178.243 176.870 -0.046 0.000 1.153 97 L CA 0.583 55.347 54.840 -0.126 0.000 0.851 97 L CB -0.163 41.811 42.059 -0.142 0.000 0.959 97 L HN 0.454 nan 8.230 nan 0.000 0.451 98 G N -0.824 107.967 108.800 -0.014 0.000 2.137 98 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.237 98 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.237 98 G C 0.172 175.086 174.900 0.024 0.000 1.002 98 G CA -0.019 45.081 45.100 -0.000 0.000 0.702 98 G HN 0.335 nan 8.290 nan 0.000 0.515 99 C N -0.120 119.223 119.300 0.071 0.000 2.398 99 C HA 0.692 5.139 4.460 -0.022 0.000 0.364 99 C C 1.258 176.296 174.990 0.079 0.000 1.219 99 C CA -0.829 58.241 59.018 0.087 0.000 2.312 99 C CB 1.011 28.860 27.740 0.182 0.000 2.428 99 C HN 0.626 nan 8.230 nan 0.000 0.564 100 R N 1.182 121.709 120.500 0.046 0.000 2.491 100 R HA 0.446 4.773 4.340 -0.022 0.000 0.283 100 R C 0.079 176.414 176.300 0.057 0.000 1.072 100 R CA 0.459 56.585 56.100 0.043 0.000 1.048 100 R CB 0.569 30.879 30.300 0.018 0.000 0.983 100 R HN 0.984 nan 8.270 nan 0.000 0.450 101 T N 0.012 114.614 114.554 0.079 0.000 2.903 101 T HA 0.422 4.759 4.350 -0.022 0.000 0.299 101 T C -0.936 173.840 174.700 0.126 0.000 1.093 101 T CA -0.970 61.194 62.100 0.105 0.000 1.002 101 T CB 2.001 70.953 68.868 0.140 0.000 1.127 101 T HN 0.622 nan 8.240 nan 0.000 0.488 102 E N 0.669 120.975 120.200 0.176 0.000 2.278 102 E HA 0.541 4.878 4.350 -0.022 0.000 0.272 102 E C -1.338 175.468 176.600 0.342 0.000 0.890 102 E CA -0.810 55.738 56.400 0.246 0.000 0.770 102 E CB 1.858 31.753 29.700 0.325 0.000 1.212 102 E HN 0.635 nan 8.360 nan 0.000 0.415 103 R N 3.244 123.888 120.500 0.240 0.000 2.437 103 R HA 0.434 4.761 4.340 -0.022 0.000 0.310 103 R C -1.169 175.179 176.300 0.080 0.000 0.955 103 R CA -0.425 55.804 56.100 0.214 0.000 0.851 103 R CB 1.014 31.407 30.300 0.156 0.000 1.161 103 R HN 0.423 nan 8.270 nan 0.000 0.446 104 R N 4.091 124.599 120.500 0.014 0.000 2.388 104 R HA 0.249 4.576 4.340 -0.022 0.000 0.314 104 R C 0.285 176.554 176.300 -0.051 0.000 0.959 104 R CA -0.890 55.101 56.100 -0.182 0.000 0.851 104 R CB 1.532 31.444 30.300 -0.647 0.000 1.168 104 R HN 0.492 nan 8.270 nan 0.000 0.472 105 K N 0.954 121.339 120.400 -0.026 0.000 2.211 105 K HA -0.114 4.193 4.320 -0.022 0.000 0.204 105 K C 0.155 176.759 176.600 0.007 0.000 1.047 105 K CA 1.386 57.682 56.287 0.015 0.000 0.935 105 K CB 0.308 32.813 32.500 0.009 0.000 0.728 105 K HN 0.536 nan 8.250 nan 0.000 0.452 106 D N -0.255 120.121 120.400 -0.040 0.000 2.462 106 D HA 0.173 4.800 4.640 -0.022 0.000 0.221 106 D C 0.420 176.683 176.300 -0.062 0.000 1.173 106 D CA 0.212 54.185 54.000 -0.044 0.000 0.831 106 D CB 0.725 41.490 40.800 -0.059 0.000 1.001 106 D HN 0.212 nan 8.370 nan 0.000 0.499 107 G N 0.260 109.028 108.800 -0.055 0.000 2.699 107 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.686 107 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.686 107 G C 0.076 174.915 174.900 -0.101 0.000 1.301 107 G CA -0.820 44.281 45.100 0.001 0.000 0.816 107 G HN 0.136 nan 8.290 nan 0.000 0.595 108 F N 0.192 120.166 119.950 0.040 0.000 2.446 108 F HA 0.345 4.858 4.527 -0.022 0.000 0.292 108 F C 1.838 177.659 175.800 0.035 0.000 1.096 108 F CA 1.307 59.333 58.000 0.044 0.000 1.438 108 F CB 0.414 39.454 39.000 0.068 0.000 1.107 108 F HN 0.709 nan 8.300 nan 0.000 0.546 109 V N -2.306 117.735 119.914 0.212 0.000 3.001 109 V HA 0.458 4.565 4.120 -0.022 0.000 0.314 109 V C -0.381 175.738 176.094 0.041 0.000 1.099 109 V CA -1.759 60.635 62.300 0.156 0.000 0.989 109 V CB 1.538 33.445 31.823 0.140 0.000 1.040 109 V HN -0.091 nan 8.190 nan 0.000 0.434 110 K N 1.389 121.769 120.400 -0.033 0.000 2.414 110 K HA 0.434 4.741 4.320 -0.022 0.000 0.272 110 K C 1.238 177.505 176.600 -0.555 0.000 0.993 110 K CA 0.825 56.864 56.287 -0.412 0.000 0.964 110 K CB 0.357 32.393 32.500 -0.773 0.000 0.925 110 K HN 1.646 nan 8.250 nan 0.000 0.487 111 G N 1.296 109.687 108.800 -0.683 0.000 2.184 111 G HA2 -0.225 3.722 3.960 -0.022 0.000 0.264 111 G HA3 -0.225 3.722 3.960 -0.022 0.000 0.264 111 G C 0.036 174.699 174.900 -0.394 0.000 0.975 111 G CA -0.050 44.583 45.100 -0.778 0.000 0.642 111 G HN 0.421 nan 8.290 nan 0.000 0.536 112 I N 0.969 121.371 120.570 -0.280 0.000 2.474 112 I HA 0.604 4.761 4.170 -0.022 0.000 0.294 112 I C 1.252 177.311 176.117 -0.096 0.000 1.005 112 I CA -0.060 61.091 61.300 -0.248 0.000 1.113 112 I CB 0.993 38.813 38.000 -0.300 0.000 1.289 112 I HN 0.100 nan 8.210 nan 0.000 0.436 113 G N 3.797 112.592 108.800 -0.007 0.000 3.137 113 G HA2 0.047 3.994 3.960 -0.022 0.000 0.163 113 G HA3 0.047 3.994 3.960 -0.022 0.000 0.163 113 G C -0.446 174.529 174.900 0.125 0.000 1.602 113 G CA -0.105 45.026 45.100 0.051 0.000 1.067 113 G HN 0.562 nan 8.290 nan 0.000 0.568 114 D N 0.726 121.222 120.400 0.160 0.000 2.520 114 D HA 0.404 5.030 4.640 -0.022 0.000 0.243 114 D C 0.039 176.510 176.300 0.285 0.000 1.160 114 D CA 0.823 54.934 54.000 0.185 0.000 0.877 114 D CB 0.345 41.252 40.800 0.178 0.000 1.150 114 D HN 0.542 nan 8.370 nan 0.000 0.494 115 A N 3.672 126.675 122.820 0.304 0.000 2.520 115 A HA 0.572 4.879 4.320 -0.022 0.000 0.298 115 A C -1.645 176.223 177.584 0.473 0.000 1.051 115 A CA -0.850 51.447 52.037 0.433 0.000 0.690 115 A CB 1.375 20.672 19.000 0.495 0.000 1.281 115 A HN 0.553 nan 8.150 nan 0.000 0.402 116 L N 1.918 123.405 121.223 0.440 0.000 2.305 116 L HA 0.705 5.032 4.340 -0.022 0.000 0.284 116 L C -0.128 176.907 176.870 0.275 0.000 1.013 116 L CA -0.081 54.993 54.840 0.390 0.000 0.819 116 L CB 1.135 43.413 42.059 0.365 0.000 1.227 116 L HN 0.758 nan 8.230 nan 0.000 0.417 117 R N 3.939 124.515 120.500 0.127 0.000 2.532 117 R HA 0.842 5.168 4.340 -0.022 0.000 0.295 117 R C -1.209 175.085 176.300 -0.010 0.000 0.968 117 R CA -0.813 55.222 56.100 -0.108 0.000 0.916 117 R CB 2.184 32.149 30.300 -0.559 0.000 1.124 117 R HN 0.581 nan 8.270 nan 0.000 0.463 118 V N -1.423 118.459 119.914 -0.053 0.000 3.007 118 V HA 0.463 4.569 4.120 -0.022 0.000 0.311 118 V C -0.760 175.272 176.094 -0.104 0.000 1.120 118 V CA -1.073 61.179 62.300 -0.080 0.000 0.980 118 V CB 2.247 33.919 31.823 -0.252 0.000 1.033 118 V HN 0.728 nan 8.190 nan 0.000 0.429 119 E N 3.418 123.572 120.200 -0.078 0.000 2.044 119 E HA 0.282 4.618 4.350 -0.022 0.000 0.282 119 E C -0.658 175.889 176.600 -0.088 0.000 1.031 119 E CA -0.443 55.903 56.400 -0.090 0.000 0.824 119 E CB 0.792 30.449 29.700 -0.071 0.000 1.076 119 E HN 0.920 nan 8.360 nan 0.000 0.395 120 D N 3.349 123.668 120.400 -0.134 0.000 2.398 120 D HA 0.053 4.680 4.640 -0.022 0.000 0.247 120 D C -1.786 174.433 176.300 -0.136 0.000 1.227 120 D CA -1.969 51.974 54.000 -0.094 0.000 0.980 120 D CB 0.567 41.258 40.800 -0.181 0.000 1.106 120 D HN 0.043 nan 8.370 nan 0.000 0.493 121 P HA 0.074 nan 4.420 nan 0.000 0.230 121 P C 0.914 178.078 177.300 -0.226 0.000 1.158 121 P CA 0.802 63.735 63.100 -0.279 0.000 0.769 121 P CB 0.101 31.528 31.700 -0.455 0.000 0.807 122 L N -2.417 118.695 121.223 -0.185 0.000 2.592 122 L HA 0.319 4.645 4.340 -0.022 0.000 0.227 122 L C 1.392 178.219 176.870 -0.072 0.000 1.127 122 L CA 0.541 55.373 54.840 -0.015 0.000 0.884 122 L CB -0.779 41.392 42.059 0.186 0.000 1.065 122 L HN 0.108 nan 8.230 nan 0.000 0.457 123 G N 0.009 108.717 108.800 -0.154 0.000 2.157 123 G HA2 -0.293 3.653 3.960 -0.022 0.000 0.248 123 G HA3 -0.293 3.653 3.960 -0.022 0.000 0.248 123 G C 0.031 174.682 174.900 -0.414 0.000 0.979 123 G CA -0.371 44.558 45.100 -0.284 0.000 0.650 123 G HN 0.200 nan 8.290 nan 0.000 0.529 124 F N 1.871 121.690 119.950 -0.218 0.000 2.385 124 F HA 0.508 5.021 4.527 -0.023 0.000 0.336 124 F C -1.525 174.141 175.800 -0.224 0.000 1.100 124 F CA -2.311 55.556 58.000 -0.222 0.000 1.116 124 F CB 1.631 40.479 39.000 -0.254 0.000 1.166 124 F HN -0.135 nan 8.300 nan 0.000 0.511 125 P HA 0.075 nan 4.420 nan 0.000 0.280 125 P C -1.336 176.009 177.300 0.074 0.000 1.386 125 P CA -0.022 63.060 63.100 -0.031 0.000 0.899 125 P CB 0.048 31.690 31.700 -0.097 0.000 1.098 126 Y N 1.326 121.541 120.300 -0.141 0.000 2.334 126 Y HA 0.401 4.937 4.550 -0.023 0.000 0.328 126 Y C 1.035 176.732 175.900 -0.337 0.000 1.130 126 Y CA -1.444 56.520 58.100 -0.227 0.000 1.163 126 Y CB 1.304 39.677 38.460 -0.145 0.000 1.207 126 Y HN 0.397 nan 8.280 nan 0.000 0.471 127 E N 2.586 122.588 120.200 -0.328 0.000 2.212 127 E HA 0.542 4.879 4.350 -0.022 0.000 0.268 127 E C -1.908 174.439 176.600 -0.422 0.000 0.902 127 E CA -0.539 55.706 56.400 -0.259 0.000 0.779 127 E CB 1.021 30.611 29.700 -0.183 0.000 1.172 127 E HN 0.385 nan 8.360 nan 0.000 0.409 128 F N 4.448 124.544 119.950 0.243 0.000 2.507 128 F HA 0.508 5.023 4.527 -0.020 0.000 0.325 128 F C -0.487 175.517 175.800 0.340 0.000 1.116 128 F CA -0.810 57.340 58.000 0.251 0.000 0.930 128 F CB 1.130 40.245 39.000 0.191 0.000 1.146 128 F HN 0.363 nan 8.300 nan 0.000 0.447 129 F N 1.186 121.334 119.950 0.329 0.000 2.645 129 F HA 0.614 5.128 4.527 -0.022 0.000 0.310 129 F C -0.903 175.076 175.800 0.298 0.000 1.102 129 F CA -1.294 56.878 58.000 0.287 0.000 0.952 129 F CB 1.156 40.296 39.000 0.234 0.000 1.326 129 F HN 0.384 nan 8.300 nan 0.000 0.456 130 F N 0.776 120.820 119.950 0.156 0.000 2.480 130 F HA 0.451 4.965 4.527 -0.021 0.000 0.280 130 F C 0.583 176.573 175.800 0.316 0.000 1.002 130 F CA 0.413 58.456 58.000 0.073 0.000 1.325 130 F CB 0.093 39.142 39.000 0.080 0.000 1.134 130 F HN 0.520 nan 8.300 nan 0.000 0.646 131 E N 1.642 122.034 120.200 0.320 0.000 2.376 131 E HA 0.281 4.618 4.350 -0.022 0.000 0.266 131 E C -0.562 176.116 176.600 0.129 0.000 1.009 131 E CA 0.317 56.800 56.400 0.138 0.000 0.902 131 E CB 0.800 30.629 29.700 0.215 0.000 0.972 131 E HN 0.129 nan 8.360 nan 0.000 0.439 132 T N 1.783 116.351 114.554 0.023 0.000 3.012 132 T HA 0.159 4.496 4.350 -0.022 0.000 0.330 132 T C -0.858 173.871 174.700 0.048 0.000 1.321 132 T CA -0.733 61.361 62.100 -0.011 0.000 1.067 132 T CB 1.428 70.294 68.868 -0.004 0.000 1.235 132 T HN 0.282 nan 8.240 nan 0.000 0.479 133 T N 4.512 119.063 114.554 -0.005 0.000 2.834 133 T HA 0.261 4.598 4.350 -0.022 0.000 0.298 133 T C 0.161 174.996 174.700 0.225 0.000 0.966 133 T CA 0.032 62.168 62.100 0.059 0.000 1.141 133 T CB -0.230 68.625 68.868 -0.022 0.000 0.905 133 T HN 0.516 nan 8.240 nan 0.000 0.535 134 H N 1.048 120.157 119.070 0.064 0.000 2.629 134 H HA 0.457 5.000 4.556 -0.022 0.000 0.357 134 H C 0.547 175.932 175.328 0.095 0.000 1.121 134 H CA -0.908 55.211 56.048 0.119 0.000 1.406 134 H CB 0.933 30.800 29.762 0.176 0.000 1.456 134 H HN 0.436 nan 8.280 nan 0.000 0.579 135 V N -0.283 119.745 119.914 0.191 0.000 3.155 135 V HA 0.277 4.384 4.120 -0.022 0.000 0.313 135 V C 0.029 176.174 176.094 0.085 0.000 1.162 135 V CA -1.276 61.086 62.300 0.104 0.000 1.048 135 V CB 1.860 33.698 31.823 0.025 0.000 1.092 135 V HN 0.806 nan 8.190 nan 0.000 0.447 136 E N 1.287 121.512 120.200 0.041 0.000 2.415 136 E HA 0.076 4.413 4.350 -0.022 0.000 0.260 136 E C 0.048 176.643 176.600 -0.007 0.000 1.016 136 E CA -0.196 56.215 56.400 0.018 0.000 0.924 136 E CB 0.457 30.152 29.700 -0.009 0.000 0.961 136 E HN 0.614 nan 8.360 nan 0.000 0.459 137 R N 5.042 125.554 120.500 0.020 0.000 2.296 137 R HA 0.090 4.417 4.340 -0.022 0.000 0.323 137 R C 0.345 176.612 176.300 -0.054 0.000 1.067 137 R CA -0.145 55.966 56.100 0.018 0.000 0.946 137 R CB 0.338 30.675 30.300 0.062 0.000 0.991 137 R HN 0.651 nan 8.270 nan 0.000 0.448 138 L N 5.468 126.540 121.223 -0.252 0.000 2.728 138 L HA 0.072 4.399 4.340 -0.022 0.000 0.235 138 L C 1.700 177.941 176.870 -1.049 0.000 1.197 138 L CA -0.359 54.152 54.840 -0.549 0.000 0.992 138 L CB -0.386 41.294 42.059 -0.632 0.000 1.263 138 L HN 0.727 nan 8.230 nan 0.000 0.484 139 H N -0.144 118.476 119.070 -0.750 0.000 2.489 139 H HA -0.094 4.449 4.556 -0.022 0.000 0.293 139 H C 1.331 176.325 175.328 -0.557 0.000 1.066 139 H CA 1.118 56.763 56.048 -0.672 0.000 1.305 139 H CB -0.033 29.597 29.762 -0.220 0.000 1.386 139 H HN 0.442 nan 8.280 nan 0.000 0.551 140 M N 0.671 119.692 119.600 -0.964 0.000 2.405 140 M HA 0.213 4.680 4.480 -0.022 0.000 0.292 140 M C 0.121 176.113 176.300 -0.514 0.000 1.111 140 M CA -0.180 54.674 55.300 -0.742 0.000 0.979 140 M CB 0.885 33.174 32.600 -0.518 0.000 1.426 140 M HN -0.109 nan 8.290 nan 0.000 0.509 141 R N 0.590 120.827 120.500 -0.438 0.000 4.138 141 R HA 0.105 4.431 4.340 -0.022 0.000 0.206 141 R C -0.015 176.400 176.300 0.192 0.000 1.667 141 R CA 0.057 56.104 56.100 -0.088 0.000 1.481 141 R CB -0.856 29.382 30.300 -0.104 0.000 1.388 141 R HN 0.365 nan 8.270 nan 0.000 0.776 142 Y N 0.580 121.025 120.300 0.242 0.000 2.497 142 Y HA -0.179 4.358 4.550 -0.022 0.000 0.292 142 Y C 1.984 177.990 175.900 0.176 0.000 1.137 142 Y CA 1.066 59.287 58.100 0.202 0.000 1.285 142 Y CB -0.015 38.468 38.460 0.040 0.000 0.991 142 Y HN 0.401 nan 8.280 nan 0.000 0.556 143 D N -0.050 120.510 120.400 0.265 0.000 2.263 143 D HA -0.165 4.462 4.640 -0.022 0.000 0.208 143 D C 1.446 177.861 176.300 0.192 0.000 0.971 143 D CA 1.195 55.307 54.000 0.187 0.000 0.867 143 D CB -0.429 40.448 40.800 0.129 0.000 0.929 143 D HN 0.391 nan 8.370 nan 0.000 0.492 144 L N -1.459 119.917 121.223 0.254 0.000 2.515 144 L HA 0.148 4.475 4.340 -0.022 0.000 0.223 144 L C 0.544 177.572 176.870 0.262 0.000 1.079 144 L CA -0.556 54.447 54.840 0.271 0.000 0.857 144 L CB -0.252 42.011 42.059 0.340 0.000 1.050 144 L HN -0.110 nan 8.230 nan 0.000 0.476 145 Y N 2.963 123.313 120.300 0.084 0.000 2.721 145 Y HA -0.013 4.525 4.550 -0.020 0.000 0.329 145 Y C 1.030 176.885 175.900 -0.075 0.000 1.211 145 Y CA -0.616 57.375 58.100 -0.181 0.000 1.512 145 Y CB 0.495 38.867 38.460 -0.146 0.000 1.249 145 Y HN 0.088 nan 8.280 nan 0.000 0.549 146 S N 3.783 119.226 115.700 -0.429 0.000 2.654 146 S HA 0.622 5.078 4.470 -0.022 0.000 0.283 146 S C 0.987 175.347 174.600 -0.400 0.000 1.180 146 S CA -0.524 57.500 58.200 -0.294 0.000 1.021 146 S CB 1.623 64.674 63.200 -0.248 0.000 1.018 146 S HN 0.925 nan 8.310 nan 0.000 0.532 147 A N 1.199 123.919 122.820 -0.166 0.000 2.125 147 A HA 0.218 4.525 4.320 -0.022 0.000 0.219 147 A C 1.647 179.164 177.584 -0.112 0.000 1.156 147 A CA 1.183 53.177 52.037 -0.072 0.000 0.671 147 A CB -1.164 17.834 19.000 -0.003 0.000 0.794 147 A HN 1.243 nan 8.150 nan 0.000 0.459 148 G N -0.739 107.944 108.800 -0.195 0.000 3.690 148 G HA2 0.368 4.315 3.960 -0.022 0.000 0.283 148 G HA3 0.368 4.315 3.960 -0.022 0.000 0.283 148 G C -0.026 174.719 174.900 -0.259 0.000 1.057 148 G CA -0.080 44.911 45.100 -0.182 0.000 0.821 148 G HN 0.370 nan 8.290 nan 0.000 0.526 149 E N 1.062 120.999 120.200 -0.439 0.000 2.480 149 E HA 0.126 4.463 4.350 -0.022 0.000 0.258 149 E C 0.224 176.664 176.600 -0.267 0.000 0.984 149 E CA 0.063 56.173 56.400 -0.483 0.000 0.930 149 E CB 0.246 29.340 29.700 -1.009 0.000 0.936 149 E HN 0.174 nan 8.360 nan 0.000 0.466 150 L N 5.723 126.849 121.223 -0.161 0.000 2.281 150 L HA 0.150 4.477 4.340 -0.022 0.000 0.285 150 L C 1.184 178.095 176.870 0.069 0.000 1.074 150 L CA -0.537 54.276 54.840 -0.045 0.000 0.817 150 L CB 0.873 42.855 42.059 -0.127 0.000 1.168 150 L HN 0.620 nan 8.230 nan 0.000 0.434 151 V N 0.710 120.671 119.914 0.078 0.000 3.085 151 V HA 0.308 4.414 4.120 -0.022 0.000 0.245 151 V C 0.820 177.022 176.094 0.179 0.000 1.114 151 V CA 0.134 62.507 62.300 0.123 0.000 1.108 151 V CB -0.015 31.718 31.823 -0.149 0.000 0.798 151 V HN 0.813 nan 8.190 nan 0.000 0.471 152 R N -0.185 120.427 120.500 0.187 0.000 2.739 152 R HA 0.625 4.952 4.340 -0.022 0.000 0.271 152 R C -1.773 174.628 176.300 0.168 0.000 1.010 152 R CA -0.926 55.271 56.100 0.161 0.000 0.897 152 R CB 2.247 32.605 30.300 0.098 0.000 1.236 152 R HN 0.225 nan 8.270 nan 0.000 0.466 153 L N 1.200 122.427 121.223 0.006 0.000 2.331 153 L HA 0.183 4.510 4.340 -0.022 0.000 0.278 153 L C 0.166 176.840 176.870 -0.327 0.000 1.106 153 L CA 0.742 55.366 54.840 -0.360 0.000 0.824 153 L CB 1.047 42.882 42.059 -0.373 0.000 1.142 153 L HN 0.748 nan 8.230 nan 0.000 0.443 154 D N 1.834 121.969 120.400 -0.442 0.000 2.725 154 D HA 0.099 4.726 4.640 -0.022 0.000 0.269 154 D C -0.283 175.747 176.300 -0.451 0.000 1.018 154 D CA 0.931 54.726 54.000 -0.342 0.000 0.956 154 D CB 0.334 40.972 40.800 -0.271 0.000 1.141 154 D HN 0.751 nan 8.370 nan 0.000 0.478 155 H N -2.879 115.775 119.070 -0.693 0.000 2.967 155 H HA 0.292 4.835 4.556 -0.021 0.000 0.318 155 H C -1.445 173.466 175.328 -0.696 0.000 1.375 155 H CA -0.861 54.717 56.048 -0.784 0.000 1.132 155 H CB -0.008 29.183 29.762 -0.952 0.000 1.848 155 H HN -0.100 nan 8.280 nan 0.000 0.524 156 F N 0.358 120.204 119.950 -0.172 0.000 2.497 156 F HA 0.466 4.979 4.527 -0.023 0.000 0.331 156 F C 0.561 176.264 175.800 -0.161 0.000 1.060 156 F CA -0.931 56.940 58.000 -0.214 0.000 0.989 156 F CB 1.221 40.073 39.000 -0.248 0.000 1.245 156 F HN 0.532 nan 8.300 nan 0.000 0.486 157 N N 0.988 119.611 118.700 -0.127 0.000 2.478 157 N HA 0.204 4.931 4.740 -0.022 0.000 0.291 157 N C -1.883 173.489 175.510 -0.230 0.000 1.090 157 N CA -0.429 52.437 53.050 -0.306 0.000 0.911 157 N CB 1.770 39.827 38.487 -0.716 0.000 1.546 157 N HN 0.709 nan 8.380 nan 0.000 0.500 158 Q N 1.391 121.049 119.800 -0.238 0.000 2.312 158 Q HA 0.493 4.820 4.340 -0.022 0.000 0.263 158 Q C -0.469 175.482 176.000 -0.082 0.000 0.995 158 Q CA -0.962 54.703 55.803 -0.229 0.000 0.853 158 Q CB 2.702 31.035 28.738 -0.674 0.000 1.300 158 Q HN 0.283 nan 8.270 nan 0.000 0.448 159 V N 1.967 121.949 119.914 0.112 0.000 2.406 159 V HA 0.464 4.570 4.120 -0.022 0.000 0.272 159 V C 0.029 176.246 176.094 0.206 0.000 1.043 159 V CA -0.208 62.160 62.300 0.114 0.000 0.915 159 V CB 1.277 33.164 31.823 0.106 0.000 0.988 159 V HN 0.773 nan 8.190 nan 0.000 0.466 160 T N 6.257 120.880 114.554 0.116 0.000 2.933 160 T HA 0.482 4.819 4.350 -0.022 0.000 0.305 160 T C -2.138 172.591 174.700 0.049 0.000 1.092 160 T CA -1.408 60.766 62.100 0.124 0.000 1.008 160 T CB 2.435 71.398 68.868 0.159 0.000 1.102 160 T HN 0.429 nan 8.240 nan 0.000 0.469 161 P HA 0.101 nan 4.420 nan 0.000 0.220 161 P C 0.002 177.297 177.300 -0.008 0.000 1.152 161 P CA 0.847 63.950 63.100 0.006 0.000 0.812 161 P CB 0.252 31.949 31.700 -0.005 0.000 0.792 162 D N -0.365 120.033 120.400 -0.005 0.000 2.446 162 D HA 0.140 4.767 4.640 -0.022 0.000 0.251 162 D C 1.082 177.376 176.300 -0.008 0.000 1.137 162 D CA -0.613 53.377 54.000 -0.015 0.000 0.890 162 D CB 1.134 41.926 40.800 -0.014 0.000 1.071 162 D HN -0.313 nan 8.370 nan 0.000 0.528 163 V N 4.921 124.822 119.914 -0.022 0.000 2.307 163 V HA -0.061 4.046 4.120 -0.022 0.000 0.245 163 V C -0.847 175.248 176.094 0.002 0.000 1.045 163 V CA 1.247 63.538 62.300 -0.016 0.000 1.024 163 V CB -1.073 30.734 31.823 -0.027 0.000 0.651 163 V HN 0.476 nan 8.190 nan 0.000 0.449 164 P HA -0.177 nan 4.420 nan 0.000 0.216 164 P C 1.707 179.025 177.300 0.030 0.000 1.150 164 P CA 1.439 64.549 63.100 0.017 0.000 0.837 164 P CB -0.097 31.609 31.700 0.009 0.000 0.786 165 R N -0.141 120.373 120.500 0.023 0.000 2.073 165 R HA -0.081 4.246 4.340 -0.022 0.000 0.234 165 R C 2.331 178.675 176.300 0.074 0.000 1.134 165 R CA 2.066 58.186 56.100 0.034 0.000 0.952 165 R CB -1.249 29.057 30.300 0.010 0.000 0.850 165 R HN 0.151 nan 8.270 nan 0.000 0.433 166 G N 0.588 109.434 108.800 0.075 0.000 2.403 166 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.216 166 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.216 166 G C 1.497 176.479 174.900 0.137 0.000 1.154 166 G CA 0.532 45.719 45.100 0.145 0.000 0.784 166 G HN 0.340 nan 8.290 nan 0.000 0.538 167 R N 0.694 121.230 120.500 0.059 0.000 2.083 167 R HA -0.086 4.240 4.340 -0.022 0.000 0.237 167 R C 2.423 178.752 176.300 0.047 0.000 1.137 167 R CA 1.801 57.921 56.100 0.032 0.000 0.951 167 R CB -0.351 29.969 30.300 0.033 0.000 0.851 167 R HN 0.309 nan 8.270 nan 0.000 0.434 168 K N -0.126 120.318 120.400 0.074 0.000 2.032 168 K HA -0.240 4.067 4.320 -0.022 0.000 0.209 168 K C 2.163 178.827 176.600 0.106 0.000 1.048 168 K CA 1.844 58.177 56.287 0.078 0.000 0.927 168 K CB -0.481 32.063 32.500 0.074 0.000 0.712 168 K HN 0.312 nan 8.250 nan 0.000 0.441 169 Y N 1.502 121.818 120.300 0.027 0.000 2.128 169 Y HA -0.194 4.342 4.550 -0.022 0.000 0.284 169 Y C 1.811 177.756 175.900 0.075 0.000 1.154 169 Y CA 1.529 59.658 58.100 0.048 0.000 1.149 169 Y CB -0.460 38.022 38.460 0.036 0.000 0.976 169 Y HN 0.013 nan 8.280 nan 0.000 0.505 170 L N 0.221 121.220 121.223 -0.373 0.000 2.141 170 L HA -0.153 4.174 4.340 -0.022 0.000 0.209 170 L C 2.436 179.264 176.870 -0.070 0.000 1.094 170 L CA 1.551 56.142 54.840 -0.416 0.000 0.763 170 L CB -0.527 41.270 42.059 -0.438 0.000 0.908 170 L HN 0.291 nan 8.230 nan 0.000 0.437 171 E N 0.072 120.259 120.200 -0.020 0.000 2.077 171 E HA -0.228 4.109 4.350 -0.022 0.000 0.193 171 E C 1.688 178.294 176.600 0.009 0.000 0.989 171 E CA 1.329 57.743 56.400 0.022 0.000 0.800 171 E CB -0.034 29.684 29.700 0.030 0.000 0.746 171 E HN 0.449 nan 8.360 nan 0.000 0.452 172 D N 0.651 121.062 120.400 0.019 0.000 2.178 172 D HA -0.126 4.501 4.640 -0.022 0.000 0.201 172 D C 1.816 178.128 176.300 0.020 0.000 0.980 172 D CA 0.653 54.685 54.000 0.054 0.000 0.842 172 D CB -0.078 40.797 40.800 0.125 0.000 0.948 172 D HN 0.148 nan 8.370 nan 0.000 0.472 173 L N -0.609 120.581 121.223 -0.055 0.000 2.551 173 L HA 0.026 4.353 4.340 -0.022 0.000 0.228 173 L C 1.364 178.124 176.870 -0.184 0.000 1.153 173 L CA 0.872 55.595 54.840 -0.195 0.000 0.851 173 L CB 0.026 41.998 42.059 -0.145 0.000 0.959 173 L HN 0.235 nan 8.230 nan 0.000 0.451 174 G N -1.219 107.512 108.800 -0.116 0.000 2.192 174 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.193 174 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.193 174 G C 0.119 174.857 174.900 -0.270 0.000 0.999 174 G CA -0.589 44.384 45.100 -0.212 0.000 0.659 174 G HN 0.150 nan 8.290 nan 0.000 0.503 175 F N 1.315 121.133 119.950 -0.220 0.000 2.443 175 F HA 0.587 5.101 4.527 -0.022 0.000 0.353 175 F C 1.105 176.794 175.800 -0.184 0.000 1.101 175 F CA -0.192 57.674 58.000 -0.223 0.000 1.226 175 F CB 0.815 39.709 39.000 -0.178 0.000 1.140 175 F HN 0.107 nan 8.300 nan 0.000 0.557 176 R N 2.273 122.717 120.500 -0.094 0.000 2.393 176 R HA 0.558 4.885 4.340 -0.022 0.000 0.310 176 R C -1.464 174.920 176.300 0.140 0.000 0.968 176 R CA -0.662 55.438 56.100 -0.000 0.000 0.867 176 R CB 1.208 31.490 30.300 -0.031 0.000 1.124 176 R HN 0.524 nan 8.270 nan 0.000 0.450 177 V N 4.679 124.675 119.914 0.137 0.000 2.521 177 V HA 0.030 4.137 4.120 -0.022 0.000 0.286 177 V C 1.261 177.470 176.094 0.191 0.000 1.034 177 V CA 0.456 62.858 62.300 0.170 0.000 1.045 177 V CB 1.104 33.011 31.823 0.140 0.000 0.974 177 V HN 1.105 nan 8.190 nan 0.000 0.480 178 T N 1.456 116.143 114.554 0.221 0.000 3.046 178 T HA 0.281 4.618 4.350 -0.022 0.000 0.242 178 T C 0.391 175.194 174.700 0.172 0.000 1.018 178 T CA -0.006 62.208 62.100 0.189 0.000 1.131 178 T CB 0.406 69.363 68.868 0.149 0.000 0.904 178 T HN 0.646 nan 8.240 nan 0.000 0.459 179 E N 1.177 121.488 120.200 0.185 0.000 2.413 179 E HA 0.546 4.882 4.350 -0.022 0.000 0.277 179 E C -1.816 174.975 176.600 0.320 0.000 0.958 179 E CA -0.872 55.628 56.400 0.167 0.000 0.779 179 E CB 2.211 31.882 29.700 -0.048 0.000 1.278 179 E HN 0.487 nan 8.360 nan 0.000 0.456 180 D N -0.236 120.360 120.400 0.328 0.000 2.643 180 D HA 0.481 5.108 4.640 -0.022 0.000 0.283 180 D C -1.009 175.538 176.300 0.411 0.000 1.242 180 D CA -0.609 53.651 54.000 0.434 0.000 0.863 180 D CB 0.768 41.753 40.800 0.308 0.000 1.382 180 D HN 0.340 nan 8.370 nan 0.000 0.444 181 I N 0.267 121.092 120.570 0.424 0.000 2.418 181 I HA 0.365 4.522 4.170 -0.022 0.000 0.287 181 I C -0.392 175.953 176.117 0.380 0.000 1.008 181 I CA -0.456 61.067 61.300 0.373 0.000 1.104 181 I CB 1.593 39.792 38.000 0.333 0.000 1.264 181 I HN 0.217 nan 8.210 nan 0.000 0.438 182 Q N 3.884 123.892 119.800 0.347 0.000 2.605 182 Q HA 0.435 4.762 4.340 -0.022 0.000 0.296 182 Q C -1.577 174.636 176.000 0.355 0.000 1.056 182 Q CA -1.010 55.006 55.803 0.356 0.000 0.778 182 Q CB 2.864 31.739 28.738 0.228 0.000 1.497 182 Q HN 0.671 nan 8.270 nan 0.000 0.443 183 D N -1.187 119.438 120.400 0.375 0.000 2.650 183 D HA 0.115 4.742 4.640 -0.022 0.000 0.255 183 D C -0.053 176.393 176.300 0.243 0.000 1.135 183 D CA -0.486 53.710 54.000 0.326 0.000 1.099 183 D CB 0.283 41.323 40.800 0.400 0.000 1.273 183 D HN 0.536 nan 8.370 nan 0.000 0.628 184 D N -1.818 118.720 120.400 0.230 0.000 2.328 184 D HA -0.007 4.620 4.640 -0.022 0.000 0.226 184 D C 0.238 176.613 176.300 0.125 0.000 1.066 184 D CA 0.231 54.325 54.000 0.158 0.000 0.861 184 D CB -0.158 40.726 40.800 0.139 0.000 0.912 184 D HN 0.564 nan 8.370 nan 0.000 0.521 185 E N -0.686 119.597 120.200 0.138 0.000 2.603 185 E HA 0.349 4.686 4.350 -0.022 0.000 0.211 185 E C 0.807 177.452 176.600 0.076 0.000 0.995 185 E CA 0.055 56.516 56.400 0.102 0.000 0.990 185 E CB 0.755 30.524 29.700 0.115 0.000 1.036 185 E HN 0.304 nan 8.360 nan 0.000 0.475 186 G N 1.260 110.107 108.800 0.079 0.000 2.175 186 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.244 186 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.244 186 G C 0.430 175.338 174.900 0.014 0.000 0.982 186 G CA 0.258 45.386 45.100 0.048 0.000 0.641 186 G HN 0.229 nan 8.290 nan 0.000 0.527 187 T N 1.940 116.494 114.554 0.000 0.000 2.817 187 T HA 0.552 4.888 4.350 -0.022 0.000 0.293 187 T C 0.247 174.840 174.700 -0.178 0.000 0.964 187 T CA 0.468 62.468 62.100 -0.166 0.000 1.085 187 T CB 1.576 70.238 68.868 -0.343 0.000 0.921 187 T HN 0.182 nan 8.240 nan 0.000 0.502 188 T N 3.495 117.926 114.554 -0.205 0.000 2.767 188 T HA 0.316 4.653 4.350 -0.022 0.000 0.284 188 T C 0.124 174.695 174.700 -0.215 0.000 0.973 188 T CA -0.433 61.615 62.100 -0.086 0.000 0.996 188 T CB 0.639 69.509 68.868 0.003 0.000 0.927 188 T HN 0.568 nan 8.240 nan 0.000 0.456 189 Y N 1.437 121.777 120.300 0.067 0.000 2.507 189 Y HA 0.575 5.111 4.550 -0.022 0.000 0.263 189 Y C 1.201 177.127 175.900 0.044 0.000 1.093 189 Y CA -0.218 57.915 58.100 0.054 0.000 1.285 189 Y CB 0.648 39.142 38.460 0.057 0.000 1.115 189 Y HN 0.753 nan 8.280 nan 0.000 0.533 190 A N -0.230 122.709 122.820 0.199 0.000 2.599 190 A HA 0.825 5.132 4.320 -0.022 0.000 0.294 190 A C -1.661 175.968 177.584 0.074 0.000 1.055 190 A CA -0.194 51.854 52.037 0.018 0.000 0.683 190 A CB 0.436 19.416 19.000 -0.033 0.000 1.278 190 A HN 0.153 nan 8.150 nan 0.000 0.412 191 A N 0.982 123.705 122.820 -0.162 0.000 2.515 191 A HA 0.787 5.094 4.320 -0.022 0.000 0.298 191 A C -1.492 176.003 177.584 -0.149 0.000 1.059 191 A CA -0.353 51.721 52.037 0.063 0.000 0.698 191 A CB 1.081 20.113 19.000 0.053 0.000 1.289 191 A HN 0.964 nan 8.150 nan 0.000 0.404 192 W N 2.756 124.017 121.300 -0.065 0.000 2.632 192 W HA 0.634 5.280 4.660 -0.022 0.000 0.328 192 W C -0.518 175.998 176.519 -0.006 0.000 1.044 192 W CA -0.551 56.712 57.345 -0.136 0.000 1.225 192 W CB 2.108 31.380 29.460 -0.314 0.000 1.396 192 W HN 0.788 nan 8.180 nan 0.000 0.499 193 M N 2.179 121.921 119.600 0.236 0.000 2.421 193 M HA 0.428 4.895 4.480 -0.022 0.000 0.287 193 M C -1.618 174.932 176.300 0.417 0.000 1.183 193 M CA -0.709 54.755 55.300 0.273 0.000 0.916 193 M CB 2.130 34.826 32.600 0.160 0.000 1.701 193 M HN 0.587 nan 8.290 nan 0.000 0.470 194 H N 0.305 119.535 119.070 0.267 0.000 2.797 194 H HA 0.774 5.317 4.556 -0.022 0.000 0.372 194 H C -0.522 174.800 175.328 -0.010 0.000 1.168 194 H CA -0.753 55.403 56.048 0.180 0.000 1.163 194 H CB 1.989 31.794 29.762 0.071 0.000 1.778 194 H HN 0.666 nan 8.280 nan 0.000 0.551 195 R N 0.800 121.176 120.500 -0.207 0.000 2.243 195 R HA 0.040 4.367 4.340 -0.022 0.000 0.193 195 R C 1.468 177.777 176.300 0.016 0.000 0.933 195 R CA 1.051 56.935 56.100 -0.360 0.000 1.105 195 R CB -0.217 29.787 30.300 -0.492 0.000 1.169 195 R HN 0.811 nan 8.270 nan 0.000 0.599 196 K N -0.033 120.447 120.400 0.134 0.000 2.459 196 K HA 0.098 4.404 4.320 -0.022 0.000 0.193 196 K C 0.640 177.311 176.600 0.118 0.000 1.030 196 K CA 1.131 57.482 56.287 0.107 0.000 1.026 196 K CB 0.365 32.898 32.500 0.056 0.000 0.809 196 K HN 0.179 nan 8.250 nan 0.000 0.504 197 G N 1.276 110.157 108.800 0.134 0.000 2.134 197 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.209 197 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.209 197 G C 0.135 174.867 174.900 -0.281 0.000 0.993 197 G CA 0.234 45.199 45.100 -0.226 0.000 0.669 197 G HN 0.612 nan 8.290 nan 0.000 0.519 198 T N -3.425 111.014 114.554 -0.192 0.000 2.889 198 T HA 0.667 5.004 4.350 -0.022 0.000 0.278 198 T C 1.505 176.062 174.700 -0.238 0.000 0.995 198 T CA 0.197 62.205 62.100 -0.152 0.000 0.966 198 T CB 1.685 70.554 68.868 0.002 0.000 1.237 198 T HN 0.518 nan 8.240 nan 0.000 0.591 199 V N 1.412 121.217 119.914 -0.182 0.000 2.380 199 V HA -0.001 4.106 4.120 -0.022 0.000 0.251 199 V C 1.057 177.259 176.094 0.180 0.000 1.063 199 V CA 2.107 64.321 62.300 -0.143 0.000 1.055 199 V CB -1.481 30.226 31.823 -0.193 0.000 0.657 199 V HN 1.110 nan 8.190 nan 0.000 0.455 200 H N -3.220 115.848 119.070 -0.002 0.000 3.068 200 H HA 0.364 4.907 4.556 -0.022 0.000 0.342 200 H C -0.562 174.803 175.328 0.063 0.000 1.284 200 H CA -0.986 55.110 56.048 0.081 0.000 1.181 200 H CB 0.943 30.744 29.762 0.066 0.000 1.898 200 H HN -0.036 nan 8.280 nan 0.000 0.540 201 D N 0.138 120.661 120.400 0.206 0.000 2.431 201 D HA 0.059 4.686 4.640 -0.022 0.000 0.227 201 D C 0.177 176.529 176.300 0.086 0.000 1.030 201 D CA 0.774 54.833 54.000 0.098 0.000 0.897 201 D CB 1.520 42.499 40.800 0.298 0.000 1.058 201 D HN 0.478 nan 8.370 nan 0.000 0.500 202 T N -0.588 114.078 114.554 0.187 0.000 2.812 202 T HA 0.674 5.011 4.350 -0.022 0.000 0.294 202 T C -1.870 172.851 174.700 0.034 0.000 1.159 202 T CA -0.516 61.643 62.100 0.099 0.000 1.008 202 T CB 2.122 71.055 68.868 0.108 0.000 1.289 202 T HN 0.019 nan 8.240 nan 0.000 0.514 203 A N 1.380 124.136 122.820 -0.106 0.000 2.612 203 A HA 0.778 5.084 4.320 -0.022 0.000 0.293 203 A C -2.058 175.307 177.584 -0.364 0.000 1.075 203 A CA -0.647 51.190 52.037 -0.333 0.000 0.680 203 A CB 1.173 19.781 19.000 -0.653 0.000 1.279 203 A HN 0.745 nan 8.150 nan 0.000 0.411 204 L N 1.284 122.262 121.223 -0.407 0.000 2.333 204 L HA 0.605 4.932 4.340 -0.022 0.000 0.280 204 L C -0.458 176.214 176.870 -0.330 0.000 1.004 204 L CA -0.441 54.223 54.840 -0.294 0.000 0.820 204 L CB 2.210 44.160 42.059 -0.182 0.000 1.247 204 L HN 0.723 nan 8.230 nan 0.000 0.416 205 T N 1.521 115.931 114.554 -0.240 0.000 2.786 205 T HA 0.385 4.722 4.350 -0.022 0.000 0.283 205 T C 0.428 175.105 174.700 -0.038 0.000 0.992 205 T CA -0.552 61.448 62.100 -0.168 0.000 0.954 205 T CB 1.646 70.366 68.868 -0.248 0.000 0.934 205 T HN 0.723 nan 8.240 nan 0.000 0.440 206 G N 1.580 110.394 108.800 0.024 0.000 2.340 206 G HA2 0.520 4.467 3.960 -0.022 0.000 0.245 206 G HA3 0.520 4.467 3.960 -0.022 0.000 0.245 206 G C 0.273 175.219 174.900 0.076 0.000 1.294 206 G CA 0.113 45.240 45.100 0.045 0.000 0.896 206 G HN 1.031 nan 8.290 nan 0.000 0.522 207 G N 1.700 110.533 108.800 0.055 0.000 2.315 207 G HA2 0.294 4.241 3.960 -0.022 0.000 0.294 207 G HA3 0.294 4.241 3.960 -0.022 0.000 0.294 207 G C -0.908 174.014 174.900 0.037 0.000 1.300 207 G CA -1.135 44.001 45.100 0.059 0.000 0.843 207 G HN 0.646 nan 8.290 nan 0.000 0.527 208 N N 0.217 118.933 118.700 0.027 0.000 2.458 208 N HA 0.518 5.245 4.740 -0.022 0.000 0.258 208 N C 0.511 176.021 175.510 -0.001 0.000 1.219 208 N CA 1.196 54.249 53.050 0.005 0.000 0.902 208 N CB 1.388 39.873 38.487 -0.003 0.000 1.076 208 N HN 1.213 nan 8.380 nan 0.000 0.455 209 G N 0.899 109.685 108.800 -0.023 0.000 2.548 209 G HA2 0.408 4.355 3.960 -0.022 0.000 0.301 209 G HA3 0.408 4.355 3.960 -0.022 0.000 0.301 209 G C -3.236 171.584 174.900 -0.133 0.000 1.349 209 G CA -0.799 44.268 45.100 -0.055 0.000 0.792 209 G HN 0.309 nan 8.290 nan 0.000 0.481 210 P HA 0.391 nan 4.420 nan 0.000 0.276 210 P C -0.761 176.337 177.300 -0.336 0.000 1.235 210 P CA 0.032 62.803 63.100 -0.548 0.000 0.772 210 P CB 1.240 32.168 31.700 -1.287 0.000 0.871 211 R N 1.774 122.237 120.500 -0.061 0.000 2.808 211 R HA 0.535 4.862 4.340 -0.022 0.000 0.272 211 R C -0.857 175.565 176.300 0.204 0.000 0.995 211 R CA -1.281 54.827 56.100 0.013 0.000 0.917 211 R CB 1.731 32.026 30.300 -0.009 0.000 1.217 211 R HN 0.340 nan 8.270 nan 0.000 0.471 212 L N 2.776 124.075 121.223 0.127 0.000 2.260 212 L HA 0.206 4.533 4.340 -0.022 0.000 0.289 212 L C 1.167 178.049 176.870 0.021 0.000 1.057 212 L CA 0.196 55.096 54.840 0.101 0.000 0.811 212 L CB 0.530 42.609 42.059 0.033 0.000 1.184 212 L HN 0.632 nan 8.230 nan 0.000 0.429 213 H N 5.052 124.073 119.070 -0.081 0.000 2.284 213 H HA 0.042 4.586 4.556 -0.019 0.000 0.304 213 H C -0.320 175.014 175.328 0.011 0.000 1.069 213 H CA 1.746 57.715 56.048 -0.131 0.000 1.327 213 H CB 0.409 30.022 29.762 -0.249 0.000 1.387 213 H HN 0.800 nan 8.280 nan 0.000 0.498 214 H N -2.947 116.210 119.070 0.145 0.000 2.967 214 H HA 0.368 4.910 4.556 -0.023 0.000 0.318 214 H C -1.566 173.849 175.328 0.146 0.000 1.375 214 H CA -0.777 55.370 56.048 0.166 0.000 1.132 214 H CB 0.852 30.802 29.762 0.314 0.000 1.848 214 H HN -0.057 nan 8.280 nan 0.000 0.524 215 V N 0.606 120.682 119.914 0.270 0.000 2.555 215 V HA 0.697 4.804 4.120 -0.022 0.000 0.302 215 V C 0.202 176.326 176.094 0.049 0.000 1.038 215 V CA -0.390 61.980 62.300 0.117 0.000 0.887 215 V CB 1.133 33.030 31.823 0.123 0.000 0.991 215 V HN 1.010 nan 8.190 nan 0.000 0.434 216 A N 4.239 126.845 122.820 -0.357 0.000 2.342 216 A HA 0.926 5.233 4.320 -0.022 0.000 0.323 216 A C -1.201 176.057 177.584 -0.543 0.000 1.125 216 A CA -0.353 51.426 52.037 -0.430 0.000 0.785 216 A CB 0.805 19.156 19.000 -1.082 0.000 1.221 216 A HN 0.616 nan 8.150 nan 0.000 0.463 217 F N 0.833 120.741 119.950 -0.069 0.000 2.522 217 F HA 0.540 5.054 4.527 -0.022 0.000 0.324 217 F C 0.836 176.670 175.800 0.056 0.000 1.077 217 F CA -0.188 57.804 58.000 -0.014 0.000 0.944 217 F CB 2.505 41.520 39.000 0.025 0.000 1.175 217 F HN 0.502 nan 8.300 nan 0.000 0.468 218 S N 0.177 116.029 115.700 0.254 0.000 2.646 218 S HA 0.648 5.105 4.470 -0.022 0.000 0.276 218 S C -0.096 174.589 174.600 0.142 0.000 1.222 218 S CA -0.786 57.553 58.200 0.230 0.000 1.014 218 S CB 1.466 64.789 63.200 0.204 0.000 0.991 218 S HN 0.698 nan 8.310 nan 0.000 0.533 219 T N -1.774 112.840 114.554 0.100 0.000 2.926 219 T HA 0.489 4.825 4.350 -0.022 0.000 0.289 219 T C 0.477 175.192 174.700 0.025 0.000 1.054 219 T CA -0.692 61.407 62.100 -0.001 0.000 1.015 219 T CB 0.746 69.608 68.868 -0.010 0.000 1.167 219 T HN 0.601 nan 8.240 nan 0.000 0.526 220 H N -0.029 119.098 119.070 0.095 0.000 2.326 220 H HA 0.204 4.747 4.556 -0.021 0.000 0.301 220 H C 0.722 176.053 175.328 0.005 0.000 1.081 220 H CA 1.049 57.154 56.048 0.094 0.000 1.334 220 H CB 0.329 30.186 29.762 0.158 0.000 1.385 220 H HN 0.570 nan 8.280 nan 0.000 0.504 221 E N -0.548 119.656 120.200 0.007 0.000 2.392 221 E HA 0.185 4.522 4.350 -0.022 0.000 0.269 221 E C 0.113 176.538 176.600 -0.292 0.000 0.924 221 E CA -0.640 55.657 56.400 -0.171 0.000 0.784 221 E CB 2.123 31.667 29.700 -0.260 0.000 1.292 221 E HN 0.102 nan 8.360 nan 0.000 0.447 222 K N 0.301 120.514 120.400 -0.311 0.000 2.097 222 K HA -0.172 4.135 4.320 -0.022 0.000 0.205 222 K C 1.876 178.298 176.600 -0.297 0.000 1.050 222 K CA 1.669 57.662 56.287 -0.491 0.000 0.938 222 K CB -0.284 31.653 32.500 -0.939 0.000 0.718 222 K HN 0.515 nan 8.250 nan 0.000 0.442 223 H N 0.066 119.065 119.070 -0.118 0.000 2.489 223 H HA 0.002 4.544 4.556 -0.022 0.000 0.293 223 H C 1.194 176.526 175.328 0.007 0.000 1.066 223 H CA 1.602 57.626 56.048 -0.041 0.000 1.305 223 H CB -0.512 29.235 29.762 -0.025 0.000 1.386 223 H HN 0.232 nan 8.280 nan 0.000 0.551 224 N N 0.504 119.005 118.700 -0.331 0.000 2.188 224 N HA -0.038 4.689 4.740 -0.022 0.000 0.184 224 N C 1.511 177.004 175.510 -0.028 0.000 1.018 224 N CA 1.584 54.556 53.050 -0.130 0.000 0.858 224 N CB -0.027 38.352 38.487 -0.180 0.000 0.989 224 N HN 0.353 nan 8.380 nan 0.000 0.426 225 I N 0.534 121.119 120.570 0.024 0.000 2.252 225 I HA -0.182 3.975 4.170 -0.022 0.000 0.245 225 I C 1.548 177.735 176.117 0.117 0.000 1.102 225 I CA 0.587 61.950 61.300 0.105 0.000 1.385 225 I CB -0.176 37.976 38.000 0.253 0.000 1.064 225 I HN 0.130 nan 8.210 nan 0.000 0.414 226 I N 0.827 121.492 120.570 0.157 0.000 2.208 226 I HA -0.312 3.845 4.170 -0.022 0.000 0.245 226 I C 2.629 178.789 176.117 0.072 0.000 1.097 226 I CA 1.693 63.072 61.300 0.132 0.000 1.363 226 I CB -1.410 36.671 38.000 0.136 0.000 1.051 226 I HN 0.355 nan 8.210 nan 0.000 0.413 227 Q N 1.445 121.281 119.800 0.061 0.000 2.124 227 Q HA -0.152 4.175 4.340 -0.022 0.000 0.202 227 Q C 2.119 178.115 176.000 -0.006 0.000 0.977 227 Q CA 1.646 57.466 55.803 0.029 0.000 0.850 227 Q CB -0.511 28.247 28.738 0.032 0.000 0.901 227 Q HN 0.554 nan 8.270 nan 0.000 0.429 228 I N -0.281 120.279 120.570 -0.018 0.000 2.163 228 I HA -0.396 3.761 4.170 -0.022 0.000 0.243 228 I C 2.279 178.380 176.117 -0.027 0.000 1.085 228 I CA 1.146 62.418 61.300 -0.046 0.000 1.347 228 I CB -0.479 37.489 38.000 -0.055 0.000 1.044 228 I HN 0.335 nan 8.210 nan 0.000 0.408 229 C N 0.563 119.863 119.300 0.001 0.000 2.413 229 C HA -0.184 4.263 4.460 -0.022 0.000 0.276 229 C C 2.498 177.491 174.990 0.006 0.000 1.236 229 C CA 0.786 59.809 59.018 0.009 0.000 1.735 229 C CB -1.063 26.690 27.740 0.023 0.000 2.031 229 C HN 0.528 nan 8.230 nan 0.000 0.474 230 D N 0.515 120.921 120.400 0.009 0.000 2.117 230 D HA -0.143 4.484 4.640 -0.022 0.000 0.197 230 D C 2.137 178.433 176.300 -0.007 0.000 0.987 230 D CA 1.203 55.206 54.000 0.006 0.000 0.829 230 D CB -0.492 40.315 40.800 0.011 0.000 0.961 230 D HN 0.547 nan 8.370 nan 0.000 0.460 231 K N 0.124 120.512 120.400 -0.020 0.000 2.097 231 K HA -0.070 4.237 4.320 -0.022 0.000 0.206 231 K C 2.179 178.760 176.600 -0.033 0.000 1.049 231 K CA 0.827 57.093 56.287 -0.035 0.000 0.933 231 K CB -0.017 32.447 32.500 -0.060 0.000 0.717 231 K HN 0.058 nan 8.250 nan 0.000 0.442 232 M N -0.264 119.319 119.600 -0.028 0.000 2.229 232 M HA -0.071 4.396 4.480 -0.022 0.000 0.264 232 M C 2.186 178.485 176.300 -0.002 0.000 1.063 232 M CA 1.571 56.863 55.300 -0.014 0.000 1.114 232 M CB -0.302 32.298 32.600 -0.000 0.000 1.387 232 M HN 0.371 nan 8.290 nan 0.000 0.420 233 G N 0.178 108.978 108.800 -0.000 0.000 2.421 233 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.216 233 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.216 233 G C 1.622 176.522 174.900 -0.001 0.000 1.171 233 G CA 0.966 46.068 45.100 0.003 0.000 0.775 233 G HN 0.534 nan 8.290 nan 0.000 0.543 234 A N 0.258 123.074 122.820 -0.006 0.000 1.972 234 A HA 0.175 4.482 4.320 -0.022 0.000 0.219 234 A C 2.243 179.822 177.584 -0.009 0.000 1.169 234 A CA 0.956 52.988 52.037 -0.008 0.000 0.635 234 A CB -0.275 18.718 19.000 -0.012 0.000 0.810 234 A HN 0.358 nan 8.150 nan 0.000 0.446 235 L N -1.527 119.689 121.223 -0.011 0.000 2.591 235 L HA 0.104 4.430 4.340 -0.022 0.000 0.228 235 L C 0.423 177.292 176.870 -0.001 0.000 1.133 235 L CA -0.273 54.562 54.840 -0.009 0.000 0.880 235 L CB -0.018 42.032 42.059 -0.015 0.000 1.033 235 L HN 0.267 nan 8.230 nan 0.000 0.450 236 R N 1.056 121.557 120.500 0.001 0.000 3.422 236 R HA -0.177 4.150 4.340 -0.022 0.000 0.267 236 R C 0.379 176.684 176.300 0.009 0.000 1.074 236 R CA 0.994 57.097 56.100 0.004 0.000 0.718 236 R CB -2.236 28.066 30.300 0.002 0.000 1.157 236 R HN 0.601 nan 8.270 nan 0.000 0.440 237 I N -3.076 117.503 120.570 0.014 0.000 3.707 237 I HA 0.154 4.311 4.170 -0.022 0.000 0.330 237 I C 1.458 177.593 176.117 0.031 0.000 1.572 237 I CA 0.108 61.424 61.300 0.026 0.000 1.104 237 I CB 0.882 38.909 38.000 0.045 0.000 1.240 237 I HN 0.026 nan 8.210 nan 0.000 0.475 238 S N 0.875 116.587 115.700 0.021 0.000 2.440 238 S HA -0.237 4.220 4.470 -0.022 0.000 0.238 238 S C 1.556 176.170 174.600 0.023 0.000 1.010 238 S CA 1.417 59.630 58.200 0.022 0.000 0.972 238 S CB -0.645 62.564 63.200 0.015 0.000 0.774 238 S HN 0.744 nan 8.310 nan 0.000 0.501 239 D N 1.373 121.784 120.400 0.017 0.000 2.310 239 D HA -0.134 4.493 4.640 -0.022 0.000 0.212 239 D C 1.481 177.791 176.300 0.017 0.000 0.965 239 D CA 0.481 54.487 54.000 0.011 0.000 0.879 239 D CB -0.329 40.472 40.800 0.001 0.000 0.921 239 D HN 0.307 nan 8.370 nan 0.000 0.510 240 R N 0.260 120.780 120.500 0.033 0.000 2.317 240 R HA 0.303 4.630 4.340 -0.022 0.000 0.208 240 R C 0.525 176.875 176.300 0.083 0.000 0.914 240 R CA -0.297 55.831 56.100 0.048 0.000 1.060 240 R CB -0.061 30.282 30.300 0.072 0.000 1.015 240 R HN 0.323 nan 8.270 nan 0.000 0.498 241 I N 1.459 122.073 120.570 0.072 0.000 2.322 241 I HA 0.038 4.195 4.170 -0.022 0.000 0.292 241 I C 1.636 177.804 176.117 0.086 0.000 1.060 241 I CA 0.017 61.369 61.300 0.086 0.000 1.309 241 I CB 1.217 39.252 38.000 0.059 0.000 1.415 241 I HN 0.104 nan 8.210 nan 0.000 0.492 242 E N 6.747 127.028 120.200 0.134 0.000 2.075 242 E HA 0.059 4.395 4.350 -0.022 0.000 0.190 242 E C 0.686 177.368 176.600 0.138 0.000 0.969 242 E CA 0.399 56.877 56.400 0.131 0.000 0.815 242 E CB 0.639 30.442 29.700 0.172 0.000 0.776 242 E HN 0.568 nan 8.360 nan 0.000 0.457 243 R N -1.108 119.520 120.500 0.213 0.000 2.561 243 R HA 0.437 4.763 4.340 -0.022 0.000 0.266 243 R C -0.941 175.489 176.300 0.217 0.000 1.091 243 R CA 0.315 56.535 56.100 0.201 0.000 0.927 243 R CB 1.625 32.054 30.300 0.216 0.000 1.240 243 R HN 0.287 nan 8.270 nan 0.000 0.449 244 G N 3.157 111.988 108.800 0.052 0.000 2.483 244 G HA2 -0.089 3.858 3.960 -0.022 0.000 0.521 244 G HA3 -0.089 3.858 3.960 -0.022 0.000 0.521 244 G C -2.825 171.986 174.900 -0.149 0.000 1.278 244 G CA -0.631 44.358 45.100 -0.185 0.000 0.965 244 G HN 0.566 nan 8.290 nan 0.000 0.504 245 P HA 0.601 nan 4.420 nan 0.000 0.274 245 P C 0.366 177.180 177.300 -0.811 0.000 1.237 245 P CA 0.720 63.461 63.100 -0.597 0.000 0.793 245 P CB 1.484 32.948 31.700 -0.393 0.000 0.977 246 G N 0.145 107.923 108.800 -1.704 0.000 2.649 246 G HA2 0.530 4.477 3.960 -0.022 0.000 0.290 246 G HA3 0.530 4.477 3.960 -0.022 0.000 0.290 246 G C -1.622 172.139 174.900 -1.898 0.000 1.426 246 G CA -0.815 43.201 45.100 -1.805 0.000 0.794 246 G HN 0.583 nan 8.290 nan 0.000 0.483 247 R N 0.259 119.712 120.500 -1.745 0.000 2.294 247 R HA 0.475 4.802 4.340 -0.022 0.000 0.319 247 R C -0.378 175.717 176.300 -0.342 0.000 0.984 247 R CA -0.592 55.037 56.100 -0.786 0.000 0.861 247 R CB 0.067 29.991 30.300 -0.627 0.000 1.104 247 R HN 0.549 nan 8.270 nan 0.000 0.451 248 H N 2.169 121.201 119.070 -0.063 0.000 2.615 248 H HA 0.158 4.701 4.556 -0.023 0.000 0.363 248 H C 0.953 176.112 175.328 -0.283 0.000 1.148 248 H CA 0.814 56.731 56.048 -0.219 0.000 1.401 248 H CB 1.669 31.261 29.762 -0.283 0.000 1.461 248 H HN 0.889 nan 8.280 nan 0.000 0.588 249 G N 1.961 110.617 108.800 -0.241 0.000 2.551 249 G HA2 -0.094 3.853 3.960 -0.022 0.000 0.214 249 G HA3 -0.094 3.853 3.960 -0.022 0.000 0.214 249 G C 0.171 174.686 174.900 -0.642 0.000 1.250 249 G CA -0.018 44.787 45.100 -0.492 0.000 0.825 249 G HN 0.458 nan 8.290 nan 0.000 0.549 250 V N 2.191 121.434 119.914 -1.118 0.000 2.506 250 V HA 0.237 4.343 4.120 -0.022 0.000 0.296 250 V C 1.385 177.082 176.094 -0.662 0.000 1.004 250 V CA 1.622 63.343 62.300 -0.967 0.000 1.150 250 V CB 0.179 31.096 31.823 -1.510 0.000 0.911 250 V HN 1.366 nan 8.190 nan 0.000 0.476 251 S N 3.131 118.617 115.700 -0.357 0.000 1.895 251 S HA -0.294 4.163 4.470 -0.022 0.000 0.245 251 S C 0.979 175.603 174.600 0.041 0.000 1.057 251 S CA 1.146 59.251 58.200 -0.159 0.000 1.369 251 S CB -1.818 61.283 63.200 -0.166 0.000 1.690 251 S HN 1.862 nan 8.310 nan 0.000 0.555 252 N N 1.171 119.860 118.700 -0.020 0.000 2.713 252 N HA -0.179 4.548 4.740 -0.022 0.000 0.251 252 N C -0.010 175.476 175.510 -0.040 0.000 1.117 252 N CA 2.027 55.045 53.050 -0.054 0.000 0.770 252 N CB -1.614 36.875 38.487 0.004 0.000 1.137 252 N HN 1.891 nan 8.380 nan 0.000 0.566 253 A N -0.256 122.534 122.820 -0.051 0.000 2.302 253 A HA 0.523 4.830 4.320 -0.022 0.000 0.285 253 A C 0.009 177.573 177.584 -0.034 0.000 1.105 253 A CA -0.404 51.523 52.037 -0.183 0.000 0.816 253 A CB 0.198 18.712 19.000 -0.809 0.000 1.067 253 A HN 0.321 nan 8.150 nan 0.000 0.489 254 F N 2.148 121.986 119.950 -0.187 0.000 2.399 254 F HA 0.543 5.057 4.527 -0.022 0.000 0.342 254 F C -0.139 175.580 175.800 -0.135 0.000 1.106 254 F CA 0.316 58.212 58.000 -0.173 0.000 1.196 254 F CB 0.611 39.545 39.000 -0.110 0.000 1.163 254 F HN 0.618 nan 8.300 nan 0.000 0.547 255 Y N 4.450 124.342 120.300 -0.680 0.000 2.655 255 Y HA 0.779 5.315 4.550 -0.023 0.000 0.336 255 Y C -2.390 173.179 175.900 -0.551 0.000 1.154 255 Y CA -1.857 55.936 58.100 -0.511 0.000 1.055 255 Y CB 1.264 39.328 38.460 -0.660 0.000 1.295 255 Y HN 0.694 nan 8.280 nan 0.000 0.465 256 L N 1.963 123.031 121.223 -0.259 0.000 2.549 256 L HA 0.591 4.918 4.340 -0.022 0.000 0.259 256 L C -2.455 174.275 176.870 -0.233 0.000 0.934 256 L CA -0.876 53.833 54.840 -0.218 0.000 0.865 256 L CB 2.008 43.991 42.059 -0.126 0.000 1.352 256 L HN 0.702 nan 8.230 nan 0.000 0.410 257 Y N 5.434 125.853 120.300 0.199 0.000 2.341 257 Y HA 0.754 5.290 4.550 -0.024 0.000 0.338 257 Y C 0.256 176.253 175.900 0.161 0.000 0.965 257 Y CA -0.647 57.579 58.100 0.210 0.000 1.108 257 Y CB 1.538 40.180 38.460 0.304 0.000 1.180 257 Y HN 0.594 nan 8.280 nan 0.000 0.458 258 I N 0.638 121.391 120.570 0.305 0.000 3.002 258 I HA 0.738 4.895 4.170 -0.022 0.000 0.310 258 I C -1.607 174.640 176.117 0.216 0.000 1.087 258 I CA -1.389 60.059 61.300 0.247 0.000 1.017 258 I CB 2.658 40.814 38.000 0.260 0.000 1.226 258 I HN 0.409 nan 8.210 nan 0.000 0.443 259 L N 3.292 124.581 121.223 0.110 0.000 2.349 259 L HA 0.397 4.724 4.340 -0.022 0.000 0.278 259 L C -0.542 176.086 176.870 -0.403 0.000 0.996 259 L CA -0.765 54.038 54.840 -0.063 0.000 0.825 259 L CB 1.538 43.560 42.059 -0.062 0.000 1.243 259 L HN 0.718 nan 8.230 nan 0.000 0.412 260 D N 4.233 124.269 120.400 -0.606 0.000 2.384 260 D HA 0.128 4.755 4.640 -0.022 0.000 0.244 260 D C -2.024 173.877 176.300 -0.665 0.000 1.251 260 D CA -1.756 51.502 54.000 -1.237 0.000 0.961 260 D CB 0.749 41.127 40.800 -0.703 0.000 1.116 260 D HN 0.131 nan 8.370 nan 0.000 0.484 261 P HA -0.063 nan 4.420 nan 0.000 0.219 261 P C 0.253 177.424 177.300 -0.214 0.000 1.146 261 P CA 1.168 64.101 63.100 -0.279 0.000 0.808 261 P CB 0.142 31.741 31.700 -0.167 0.000 0.779 262 D N -1.451 118.808 120.400 -0.234 0.000 2.358 262 D HA 0.066 4.693 4.640 -0.022 0.000 0.224 262 D C 0.114 176.180 176.300 -0.390 0.000 1.123 262 D CA -0.004 53.818 54.000 -0.297 0.000 0.833 262 D CB -0.547 40.044 40.800 -0.348 0.000 0.946 262 D HN 0.145 nan 8.370 nan 0.000 0.505 263 N N 1.514 120.035 118.700 -0.298 0.000 2.714 263 N HA -0.156 4.570 4.740 -0.022 0.000 0.250 263 N C -0.547 174.837 175.510 -0.210 0.000 1.117 263 N CA 0.458 53.368 53.050 -0.234 0.000 0.719 263 N CB -0.875 37.498 38.487 -0.189 0.000 1.081 263 N HN 0.455 nan 8.380 nan 0.000 0.557 264 H N 0.959 119.981 119.070 -0.079 0.000 2.803 264 H HA 0.123 4.669 4.556 -0.016 0.000 0.330 264 H C 0.941 176.274 175.328 0.008 0.000 1.057 264 H CA 0.219 56.254 56.048 -0.021 0.000 1.458 264 H CB 0.757 30.546 29.762 0.044 0.000 1.470 264 H HN 0.162 nan 8.280 nan 0.000 0.560 265 R N 3.795 124.388 120.500 0.155 0.000 2.265 265 R HA 0.231 4.558 4.340 -0.022 0.000 0.314 265 R C -0.736 175.748 176.300 0.306 0.000 1.053 265 R CA -0.559 55.639 56.100 0.165 0.000 0.931 265 R CB 0.257 30.582 30.300 0.042 0.000 1.024 265 R HN 0.419 nan 8.270 nan 0.000 0.457 266 I N 3.628 124.403 120.570 0.343 0.000 2.433 266 I HA 0.263 4.420 4.170 -0.022 0.000 0.292 266 I C -0.030 176.289 176.117 0.337 0.000 1.001 266 I CA -0.530 61.006 61.300 0.393 0.000 1.119 266 I CB 1.616 39.890 38.000 0.456 0.000 1.289 266 I HN 0.727 nan 8.210 nan 0.000 0.438 267 E N 6.169 126.533 120.200 0.273 0.000 2.191 267 E HA 0.502 4.839 4.350 -0.022 0.000 0.278 267 E C -1.209 175.467 176.600 0.126 0.000 0.972 267 E CA -0.674 55.766 56.400 0.066 0.000 0.804 267 E CB 1.563 31.233 29.700 -0.051 0.000 1.110 267 E HN 0.322 nan 8.360 nan 0.000 0.394 268 I N 4.142 124.760 120.570 0.080 0.000 2.412 268 I HA 0.354 4.511 4.170 -0.022 0.000 0.296 268 I C -0.707 175.542 176.117 0.221 0.000 0.987 268 I CA -0.683 60.710 61.300 0.156 0.000 1.180 268 I CB 0.820 38.877 38.000 0.096 0.000 1.340 268 I HN 0.612 nan 8.210 nan 0.000 0.455 269 Y N 3.674 124.043 120.300 0.114 0.000 2.513 269 Y HA 0.578 5.114 4.550 -0.023 0.000 0.340 269 Y C -0.761 175.242 175.900 0.171 0.000 1.055 269 Y CA -0.297 57.906 58.100 0.171 0.000 1.020 269 Y CB 2.152 40.745 38.460 0.220 0.000 1.301 269 Y HN 0.680 nan 8.280 nan 0.000 0.453 270 T N 4.660 119.169 114.554 -0.075 0.000 2.942 270 T HA 0.308 4.645 4.350 -0.022 0.000 0.327 270 T C -1.579 173.038 174.700 -0.139 0.000 1.360 270 T CA -0.263 61.822 62.100 -0.025 0.000 1.055 270 T CB 1.360 70.270 68.868 0.069 0.000 1.261 270 T HN 0.824 nan 8.240 nan 0.000 0.485 271 Q N 1.384 121.159 119.800 -0.043 0.000 2.470 271 Q HA -0.139 4.187 4.340 -0.022 0.000 0.290 271 Q C -0.438 175.544 176.000 -0.028 0.000 1.353 271 Q CA 0.959 56.761 55.803 -0.003 0.000 0.787 271 Q CB -1.268 27.480 28.738 0.017 0.000 1.158 271 Q HN 0.860 nan 8.270 nan 0.000 0.426 272 D N -0.064 120.296 120.400 -0.068 0.000 2.398 272 D HA 0.292 4.919 4.640 -0.022 0.000 0.264 272 D C 0.336 176.670 176.300 0.056 0.000 1.263 272 D CA 0.106 54.088 54.000 -0.030 0.000 1.037 272 D CB 0.271 41.032 40.800 -0.064 0.000 1.101 272 D HN 0.268 nan 8.370 nan 0.000 0.551 273 Y N -3.722 116.613 120.300 0.059 0.000 2.659 273 Y HA 0.510 5.047 4.550 -0.022 0.000 0.333 273 Y C -0.750 175.203 175.900 0.088 0.000 1.064 273 Y CA -1.967 56.177 58.100 0.073 0.000 1.141 273 Y CB 0.436 38.922 38.460 0.042 0.000 1.316 273 Y HN 0.401 nan 8.280 nan 0.000 0.509 274 Y N 1.522 121.931 120.300 0.181 0.000 2.335 274 Y HA 0.389 4.925 4.550 -0.022 0.000 0.331 274 Y C 0.744 176.699 175.900 0.091 0.000 1.094 274 Y CA 0.395 58.538 58.100 0.072 0.000 1.253 274 Y CB 1.381 39.886 38.460 0.074 0.000 1.203 274 Y HN 0.859 nan 8.280 nan 0.000 0.508 275 T N 0.279 114.347 114.554 -0.810 0.000 3.111 275 T HA 0.205 4.542 4.350 -0.022 0.000 0.284 275 T C 1.442 175.651 174.700 -0.818 0.000 0.983 275 T CA 0.201 61.885 62.100 -0.693 0.000 0.900 275 T CB -0.025 68.397 68.868 -0.743 0.000 1.132 275 T HN 0.751 nan 8.240 nan 0.000 0.531 276 G N 1.242 109.198 108.800 -1.408 0.000 2.509 276 G HA2 0.026 3.973 3.960 -0.022 0.000 0.218 276 G HA3 0.026 3.973 3.960 -0.022 0.000 0.218 276 G C 0.143 174.973 174.900 -0.117 0.000 1.124 276 G CA -0.001 44.773 45.100 -0.543 0.000 0.776 276 G HN 0.456 nan 8.290 nan 0.000 0.547 277 D N 0.499 120.845 120.400 -0.090 0.000 2.389 277 D HA 0.197 4.824 4.640 -0.022 0.000 0.247 277 D C -0.968 175.368 176.300 0.061 0.000 1.128 277 D CA -1.810 52.248 54.000 0.096 0.000 0.884 277 D CB 1.747 42.646 40.800 0.164 0.000 1.194 277 D HN 0.060 nan 8.370 nan 0.000 0.441 278 P HA -0.093 nan 4.420 nan 0.000 0.223 278 P C 0.255 177.586 177.300 0.051 0.000 1.151 278 P CA 0.844 63.975 63.100 0.050 0.000 0.787 278 P CB 0.304 32.025 31.700 0.035 0.000 0.788 279 D N -1.409 119.023 120.400 0.054 0.000 2.427 279 D HA -0.000 4.627 4.640 -0.022 0.000 0.224 279 D C 0.192 176.525 176.300 0.055 0.000 1.157 279 D CA -0.917 53.113 54.000 0.050 0.000 0.828 279 D CB -1.594 39.231 40.800 0.042 0.000 0.974 279 D HN -0.044 nan 8.370 nan 0.000 0.498 280 N N 2.189 120.926 118.700 0.062 0.000 2.223 280 N HA -0.042 4.685 4.740 -0.022 0.000 0.271 280 N C -2.341 173.207 175.510 0.064 0.000 1.315 280 N CA -0.506 52.581 53.050 0.062 0.000 0.835 280 N CB 0.381 38.899 38.487 0.052 0.000 1.066 280 N HN -0.016 nan 8.380 nan 0.000 0.486 281 P HA 0.048 nan 4.420 nan 0.000 0.267 281 P C -0.870 176.459 177.300 0.049 0.000 1.209 281 P CA 0.041 63.160 63.100 0.032 0.000 0.763 281 P CB 0.569 32.269 31.700 0.000 0.000 0.816 282 T N 4.839 119.426 114.554 0.056 0.000 2.794 282 T HA 0.331 4.668 4.350 -0.022 0.000 0.296 282 T C 0.603 175.336 174.700 0.055 0.000 0.949 282 T CA -0.084 62.063 62.100 0.079 0.000 1.101 282 T CB -0.092 68.828 68.868 0.086 0.000 0.905 282 T HN 0.200 nan 8.240 nan 0.000 0.516 283 I N 3.353 123.964 120.570 0.070 0.000 2.315 283 I HA 0.230 4.387 4.170 -0.022 0.000 0.291 283 I C 0.517 176.681 176.117 0.079 0.000 1.006 283 I CA -0.446 60.862 61.300 0.013 0.000 1.265 283 I CB 1.107 39.110 38.000 0.005 0.000 1.387 283 I HN 0.491 nan 8.210 nan 0.000 0.475 284 T N 5.124 119.690 114.554 0.019 0.000 2.758 284 T HA 0.340 4.677 4.350 -0.022 0.000 0.285 284 T C -0.816 173.922 174.700 0.063 0.000 0.981 284 T CA -0.381 61.790 62.100 0.119 0.000 0.965 284 T CB 0.351 69.287 68.868 0.113 0.000 0.927 284 T HN 0.267 nan 8.240 nan 0.000 0.448 285 W N 2.569 123.911 121.300 0.069 0.000 2.449 285 W HA 0.414 5.062 4.660 -0.020 0.000 0.331 285 W C 0.799 177.383 176.519 0.109 0.000 1.119 285 W CA -0.919 56.473 57.345 0.079 0.000 1.240 285 W CB 0.518 29.997 29.460 0.031 0.000 1.251 285 W HN 0.474 nan 8.180 nan 0.000 0.576 286 N N 1.446 120.364 118.700 0.363 0.000 2.520 286 N HA -0.013 4.714 4.740 -0.022 0.000 0.273 286 N C 0.803 176.412 175.510 0.166 0.000 1.155 286 N CA -0.011 53.219 53.050 0.301 0.000 0.967 286 N CB 1.735 40.469 38.487 0.411 0.000 1.092 286 N HN 0.494 nan 8.380 nan 0.000 0.457 287 V N 4.534 124.442 119.914 -0.010 0.000 2.688 287 V HA -0.171 3.936 4.120 -0.022 0.000 0.256 287 V C 1.472 177.314 176.094 -0.420 0.000 1.084 287 V CA 1.629 63.725 62.300 -0.339 0.000 1.103 287 V CB -0.786 30.545 31.823 -0.820 0.000 0.688 287 V HN 0.686 nan 8.190 nan 0.000 0.480 288 H N -1.120 117.941 119.070 -0.015 0.000 2.539 288 H HA 0.156 4.699 4.556 -0.022 0.000 0.267 288 H C 0.516 175.440 175.328 -0.675 0.000 0.982 288 H CA 0.295 56.280 56.048 -0.106 0.000 1.146 288 H CB 0.012 29.950 29.762 0.292 0.000 1.382 288 H HN 0.430 nan 8.280 nan 0.000 0.577 289 D N 1.539 121.579 120.400 -0.601 0.000 2.338 289 D HA -0.074 4.553 4.640 -0.022 0.000 0.255 289 D C 1.018 177.067 176.300 -0.419 0.000 1.237 289 D CA -0.071 53.397 54.000 -0.887 0.000 0.883 289 D CB 0.431 41.172 40.800 -0.099 0.000 1.087 289 D HN 0.050 nan 8.370 nan 0.000 0.485 290 N N 2.832 121.275 118.700 -0.429 0.000 2.609 290 N HA -0.107 4.620 4.740 -0.022 0.000 0.190 290 N C 0.862 176.317 175.510 -0.092 0.000 1.157 290 N CA 0.845 53.783 53.050 -0.187 0.000 0.918 290 N CB 0.207 38.649 38.487 -0.075 0.000 0.978 290 N HN 0.495 nan 8.380 nan 0.000 0.448 291 Q N -0.852 118.926 119.800 -0.037 0.000 2.247 291 Q HA 0.096 4.423 4.340 -0.022 0.000 0.204 291 Q C 1.468 177.492 176.000 0.040 0.000 0.872 291 Q CA -0.213 55.623 55.803 0.056 0.000 0.951 291 Q CB 0.475 29.243 28.738 0.049 0.000 1.099 291 Q HN 0.486 nan 8.270 nan 0.000 0.501 292 R N 0.237 120.649 120.500 -0.146 0.000 2.119 292 R HA 0.010 4.337 4.340 -0.022 0.000 0.222 292 R C 1.588 177.493 176.300 -0.659 0.000 1.088 292 R CA 0.817 56.533 56.100 -0.640 0.000 0.984 292 R CB 0.098 30.210 30.300 -0.313 0.000 0.884 292 R HN 0.061 nan 8.270 nan 0.000 0.447 293 R N -0.054 120.237 120.500 -0.349 0.000 2.121 293 R HA 0.110 4.437 4.340 -0.022 0.000 0.206 293 R C -0.222 175.964 176.300 -0.189 0.000 1.094 293 R CA 0.647 56.563 56.100 -0.307 0.000 1.055 293 R CB 0.237 30.346 30.300 -0.318 0.000 0.964 293 R HN 0.154 nan 8.270 nan 0.000 0.473 294 D N -0.288 120.029 120.400 -0.138 0.000 2.425 294 D HA 0.031 4.658 4.640 -0.022 0.000 0.240 294 D C 0.257 176.546 176.300 -0.018 0.000 1.080 294 D CA -0.461 53.493 54.000 -0.076 0.000 0.836 294 D CB 0.768 41.543 40.800 -0.042 0.000 1.125 294 D HN 0.148 nan 8.370 nan 0.000 0.525 295 W N 4.613 125.744 121.300 -0.282 0.000 2.392 295 W HA -0.120 4.527 4.660 -0.023 0.000 0.279 295 W C 0.042 176.610 176.519 0.083 0.000 1.225 295 W CA 0.287 57.556 57.345 -0.127 0.000 1.233 295 W CB 0.102 29.466 29.460 -0.159 0.000 1.122 295 W HN 0.610 nan 8.180 nan 0.000 0.561 296 W N 0.245 121.591 121.300 0.077 0.000 3.180 296 W HA 0.260 4.906 4.660 -0.023 0.000 0.254 296 W C 1.889 178.377 176.519 -0.053 0.000 1.318 296 W CA 0.813 58.134 57.345 -0.040 0.000 1.608 296 W CB -1.410 28.063 29.460 0.022 0.000 1.124 296 W HN 0.230 nan 8.180 nan 0.000 0.694 297 G N 0.730 109.605 108.800 0.124 0.000 2.157 297 G HA2 -0.286 3.660 3.960 -0.022 0.000 0.248 297 G HA3 -0.286 3.660 3.960 -0.022 0.000 0.248 297 G C 0.334 175.257 174.900 0.039 0.000 0.979 297 G CA -0.173 44.961 45.100 0.056 0.000 0.650 297 G HN 0.149 nan 8.290 nan 0.000 0.529 298 N N 2.049 120.799 118.700 0.083 0.000 2.492 298 N HA 0.346 5.072 4.740 -0.022 0.000 0.260 298 N C -2.002 173.506 175.510 -0.005 0.000 1.215 298 N CA -0.687 52.402 53.050 0.064 0.000 0.923 298 N CB 0.949 39.502 38.487 0.110 0.000 1.092 298 N HN 0.250 nan 8.380 nan 0.000 0.448 299 P HA 0.064 nan 4.420 nan 0.000 0.271 299 P C -0.508 176.757 177.300 -0.058 0.000 1.218 299 P CA -0.228 62.849 63.100 -0.038 0.000 0.780 299 P CB 0.739 32.442 31.700 0.005 0.000 0.901 300 V N 3.793 123.664 119.914 -0.072 0.000 2.385 300 V HA 0.085 4.191 4.120 -0.022 0.000 0.269 300 V C 0.912 176.970 176.094 -0.060 0.000 1.043 300 V CA -0.702 61.500 62.300 -0.164 0.000 0.906 300 V CB 0.974 32.621 31.823 -0.292 0.000 0.995 300 V HN 0.427 nan 8.190 nan 0.000 0.467 301 V N 4.480 124.354 119.914 -0.068 0.000 2.763 301 V HA 0.170 4.277 4.120 -0.022 0.000 0.306 301 V C -1.322 174.819 176.094 0.079 0.000 1.059 301 V CA -0.799 61.501 62.300 -0.000 0.000 1.138 301 V CB 0.255 32.072 31.823 -0.010 0.000 0.940 301 V HN 0.650 nan 8.190 nan 0.000 0.489 302 P HA -0.152 nan 4.420 nan 0.000 0.216 302 P C 2.047 179.455 177.300 0.180 0.000 1.150 302 P CA 2.067 65.293 63.100 0.209 0.000 0.837 302 P CB -0.063 31.718 31.700 0.134 0.000 0.786 303 S N -2.261 113.499 115.700 0.099 0.000 2.400 303 S HA -0.224 4.233 4.470 -0.022 0.000 0.232 303 S C 1.954 176.584 174.600 0.049 0.000 1.025 303 S CA 0.781 59.015 58.200 0.056 0.000 0.993 303 S CB -1.805 61.407 63.200 0.020 0.000 0.808 303 S HN 0.228 nan 8.310 nan 0.000 0.478 304 W N 1.165 122.385 121.300 -0.133 0.000 2.374 304 W HA -0.034 4.612 4.660 -0.023 0.000 0.288 304 W C 1.555 178.014 176.519 -0.100 0.000 1.218 304 W CA 1.196 58.414 57.345 -0.211 0.000 1.245 304 W CB -0.237 28.976 29.460 -0.411 0.000 1.126 304 W HN 0.334 nan 8.180 nan 0.000 0.545 305 Y N -1.033 119.452 120.300 0.309 0.000 2.420 305 Y HA -0.038 4.499 4.550 -0.021 0.000 0.292 305 Y C 2.736 178.684 175.900 0.079 0.000 1.119 305 Y CA 1.714 59.939 58.100 0.208 0.000 1.229 305 Y CB -0.956 37.620 38.460 0.193 0.000 1.026 305 Y HN -0.003 nan 8.280 nan 0.000 0.554 306 T N -3.722 110.936 114.554 0.174 0.000 3.000 306 T HA 0.124 4.461 4.350 -0.022 0.000 0.248 306 T C 0.415 175.113 174.700 -0.003 0.000 1.034 306 T CA 0.045 62.197 62.100 0.088 0.000 1.060 306 T CB 0.155 69.072 68.868 0.081 0.000 0.983 306 T HN -0.145 nan 8.240 nan 0.000 0.482 307 E N 1.538 121.695 120.200 -0.071 0.000 2.191 307 E HA 0.790 5.127 4.350 -0.022 0.000 0.278 307 E C -0.638 175.813 176.600 -0.248 0.000 0.972 307 E CA -0.551 55.769 56.400 -0.132 0.000 0.804 307 E CB 1.833 31.457 29.700 -0.127 0.000 1.110 307 E HN 0.560 nan 8.360 nan 0.000 0.394 308 A N 1.529 124.235 122.820 -0.190 0.000 2.601 308 A HA 0.530 4.836 4.320 -0.022 0.000 0.291 308 A C -0.755 176.770 177.584 -0.099 0.000 1.075 308 A CA -0.712 51.202 52.037 -0.207 0.000 0.671 308 A CB 1.170 20.068 19.000 -0.171 0.000 1.277 308 A HN 0.398 nan 8.150 nan 0.000 0.417 309 S N 0.874 116.550 115.700 -0.039 0.000 2.565 309 S HA 0.337 4.794 4.470 -0.022 0.000 0.274 309 S C 0.208 174.811 174.600 0.006 0.000 1.309 309 S CA -0.395 57.825 58.200 0.035 0.000 1.043 309 S CB 0.596 63.928 63.200 0.220 0.000 0.939 309 S HN 0.560 nan 8.310 nan 0.000 0.504 310 K N 1.211 121.607 120.400 -0.006 0.000 2.336 310 K HA 0.266 4.573 4.320 -0.022 0.000 0.262 310 K C 0.026 176.600 176.600 -0.043 0.000 0.992 310 K CA -0.289 55.974 56.287 -0.040 0.000 0.927 310 K CB 0.272 32.748 32.500 -0.040 0.000 0.956 310 K HN 0.453 nan 8.250 nan 0.000 0.495 311 V N -0.071 119.781 119.914 -0.104 0.000 2.864 311 V HA 0.562 4.668 4.120 -0.022 0.000 0.314 311 V C -0.737 175.279 176.094 -0.130 0.000 1.073 311 V CA -1.125 61.099 62.300 -0.126 0.000 0.956 311 V CB 1.323 33.024 31.823 -0.205 0.000 1.023 311 V HN 0.555 nan 8.190 nan 0.000 0.435 312 L N 2.863 124.019 121.223 -0.112 0.000 2.344 312 L HA 0.601 4.928 4.340 -0.022 0.000 0.272 312 L C 0.068 176.872 176.870 -0.109 0.000 1.035 312 L CA -0.765 54.016 54.840 -0.097 0.000 0.807 312 L CB 1.604 43.620 42.059 -0.072 0.000 1.237 312 L HN 0.986 nan 8.230 nan 0.000 0.442 313 D N 0.835 121.179 120.400 -0.093 0.000 2.447 313 D HA 0.134 4.760 4.640 -0.022 0.000 0.265 313 D C 0.880 177.143 176.300 -0.061 0.000 1.250 313 D CA -0.397 53.553 54.000 -0.083 0.000 1.046 313 D CB 0.679 41.435 40.800 -0.072 0.000 1.095 313 D HN 0.371 nan 8.370 nan 0.000 0.555 314 L N -0.749 120.448 121.223 -0.043 0.000 2.376 314 L HA -0.039 4.288 4.340 -0.022 0.000 0.219 314 L C 1.121 178.000 176.870 0.016 0.000 1.133 314 L CA 0.887 55.718 54.840 -0.015 0.000 0.816 314 L CB -0.363 41.703 42.059 0.012 0.000 0.933 314 L HN 0.361 nan 8.230 nan 0.000 0.449 315 D N -0.024 120.377 120.400 0.002 0.000 2.348 315 D HA 0.039 4.665 4.640 -0.022 0.000 0.211 315 D C 1.649 177.951 176.300 0.003 0.000 0.998 315 D CA 1.064 55.070 54.000 0.010 0.000 0.873 315 D CB 0.610 41.411 40.800 0.001 0.000 0.925 315 D HN 0.364 nan 8.370 nan 0.000 0.524 316 G N 1.108 109.901 108.800 -0.011 0.000 2.141 316 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.231 316 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.231 316 G C 0.186 175.070 174.900 -0.026 0.000 0.984 316 G CA -0.389 44.700 45.100 -0.017 0.000 0.660 316 G HN 0.177 nan 8.290 nan 0.000 0.525 317 N N -0.206 118.475 118.700 -0.032 0.000 2.495 317 N HA 0.482 5.209 4.740 -0.022 0.000 0.280 317 N C 0.500 175.978 175.510 -0.053 0.000 1.168 317 N CA -0.345 52.682 53.050 -0.037 0.000 0.978 317 N CB 1.730 40.196 38.487 -0.034 0.000 1.191 317 N HN 0.049 nan 8.380 nan 0.000 0.497 318 V N 2.080 121.962 119.914 -0.054 0.000 2.572 318 V HA -0.013 4.094 4.120 -0.022 0.000 0.291 318 V C 0.750 176.793 176.094 -0.084 0.000 1.039 318 V CA -0.233 62.026 62.300 -0.069 0.000 1.055 318 V CB 0.604 32.391 31.823 -0.061 0.000 0.969 318 V HN 0.440 nan 8.190 nan 0.000 0.482 319 Q N 3.989 123.720 119.800 -0.115 0.000 2.313 319 Q HA 0.112 4.439 4.340 -0.022 0.000 0.266 319 Q C 0.296 176.222 176.000 -0.124 0.000 0.989 319 Q CA -0.190 55.530 55.803 -0.137 0.000 0.890 319 Q CB 0.796 29.410 28.738 -0.208 0.000 1.200 319 Q HN 0.775 nan 8.270 nan 0.000 0.396 320 E N 2.482 122.619 120.200 -0.105 0.000 2.452 320 E HA 0.031 4.368 4.350 -0.022 0.000 0.261 320 E C 0.067 176.605 176.600 -0.103 0.000 0.987 320 E CA 0.023 56.370 56.400 -0.090 0.000 0.926 320 E CB 0.698 30.353 29.700 -0.075 0.000 0.934 320 E HN 0.300 nan 8.360 nan 0.000 0.452 321 I N 3.254 123.772 120.570 -0.086 0.000 2.428 321 I HA 0.189 4.346 4.170 -0.022 0.000 0.289 321 I C 0.427 176.505 176.117 -0.065 0.000 1.019 321 I CA -0.870 60.380 61.300 -0.083 0.000 1.351 321 I CB 0.564 38.525 38.000 -0.065 0.000 1.412 321 I HN 0.413 nan 8.210 nan 0.000 0.513 322 I N 5.438 125.969 120.570 -0.064 0.000 2.377 322 I HA 0.275 4.432 4.170 -0.022 0.000 0.293 322 I C 0.631 176.729 176.117 -0.032 0.000 0.987 322 I CA -0.641 60.630 61.300 -0.047 0.000 1.185 322 I CB 1.078 39.048 38.000 -0.051 0.000 1.341 322 I HN 0.489 nan 8.210 nan 0.000 0.455 323 E N 4.971 125.156 120.200 -0.024 0.000 2.338 323 E HA 0.153 4.490 4.350 -0.022 0.000 0.272 323 E C 0.139 176.733 176.600 -0.010 0.000 1.029 323 E CA -0.558 55.834 56.400 -0.014 0.000 0.872 323 E CB 1.374 31.068 29.700 -0.010 0.000 1.015 323 E HN 0.341 nan 8.360 nan 0.000 0.417 324 R N 1.623 122.121 120.500 -0.003 0.000 2.449 324 R HA -0.016 4.311 4.340 -0.022 0.000 0.296 324 R C 0.993 177.291 176.300 -0.003 0.000 1.047 324 R CA 0.493 56.592 56.100 -0.003 0.000 1.018 324 R CB 0.426 30.730 30.300 0.007 0.000 0.962 324 R HN 0.627 nan 8.270 nan 0.000 0.428 325 T N -0.575 113.973 114.554 -0.010 0.000 3.040 325 T HA 0.061 4.398 4.350 -0.022 0.000 0.252 325 T C 0.357 175.050 174.700 -0.012 0.000 1.064 325 T CA -0.234 61.861 62.100 -0.008 0.000 1.110 325 T CB 0.148 69.010 68.868 -0.010 0.000 0.921 325 T HN 0.468 nan 8.240 nan 0.000 0.480 326 D N 2.820 123.202 120.400 -0.030 0.000 2.362 326 D HA 0.170 4.797 4.640 -0.022 0.000 0.238 326 D C -0.079 176.201 176.300 -0.032 0.000 1.212 326 D CA -0.012 53.954 54.000 -0.057 0.000 0.902 326 D CB 0.233 40.962 40.800 -0.118 0.000 1.180 326 D HN 0.268 nan 8.370 nan 0.000 0.445 327 D N -0.263 120.121 120.400 -0.027 0.000 2.506 327 D HA -0.015 4.611 4.640 -0.022 0.000 0.234 327 D C 0.161 176.558 176.300 0.161 0.000 1.143 327 D CA 0.413 54.461 54.000 0.080 0.000 0.871 327 D CB 0.352 41.259 40.800 0.178 0.000 1.190 327 D HN 0.051 nan 8.370 nan 0.000 0.459 328 S N 0.891 116.689 115.700 0.163 0.000 2.499 328 S HA 0.047 4.504 4.470 -0.022 0.000 0.279 328 S C 1.082 175.742 174.600 0.099 0.000 1.219 328 S CA -0.631 57.643 58.200 0.123 0.000 1.062 328 S CB 1.152 64.377 63.200 0.041 0.000 0.978 328 S HN 0.451 nan 8.310 nan 0.000 0.489 329 E N 3.787 124.009 120.200 0.038 0.000 2.077 329 E HA -0.155 4.182 4.350 -0.022 0.000 0.193 329 E C 1.821 178.086 176.600 -0.557 0.000 0.989 329 E CA 1.248 57.456 56.400 -0.320 0.000 0.800 329 E CB -0.142 29.398 29.700 -0.268 0.000 0.746 329 E HN 0.853 nan 8.360 nan 0.000 0.452 330 L N 1.028 121.821 121.223 -0.718 0.000 1.990 330 L HA -0.246 4.081 4.340 -0.022 0.000 0.213 330 L C 2.320 179.068 176.870 -0.203 0.000 1.072 330 L CA 1.763 56.271 54.840 -0.553 0.000 0.755 330 L CB -0.243 41.642 42.059 -0.289 0.000 0.889 330 L HN 0.147 nan 8.230 nan 0.000 0.432 331 E N -0.252 119.886 120.200 -0.103 0.000 2.077 331 E HA -0.186 4.151 4.350 -0.022 0.000 0.193 331 E C 2.141 178.752 176.600 0.018 0.000 0.989 331 E CA 1.791 58.184 56.400 -0.011 0.000 0.800 331 E CB -0.469 29.247 29.700 0.026 0.000 0.746 331 E HN 0.661 nan 8.360 nan 0.000 0.452 332 V N -0.610 119.304 119.914 0.000 0.000 3.217 332 V HA -0.007 4.100 4.120 -0.022 0.000 0.264 332 V C 1.943 178.096 176.094 0.099 0.000 1.135 332 V CA 1.747 64.097 62.300 0.084 0.000 1.142 332 V CB -0.536 31.340 31.823 0.089 0.000 0.754 332 V HN 0.258 nan 8.190 nan 0.000 0.484 333 T N -0.767 113.772 114.554 -0.025 0.000 3.056 333 T HA 0.262 4.599 4.350 -0.022 0.000 0.243 333 T C 1.537 176.244 174.700 0.012 0.000 0.995 333 T CA 0.968 63.059 62.100 -0.015 0.000 1.091 333 T CB 0.002 68.789 68.868 -0.134 0.000 0.990 333 T HN 0.656 nan 8.240 nan 0.000 0.464 334 I N -0.701 119.868 120.570 -0.001 0.000 4.240 334 I HA 0.598 4.755 4.170 -0.022 0.000 0.331 334 I C 1.028 177.176 176.117 0.053 0.000 1.381 334 I CA -0.907 60.413 61.300 0.032 0.000 1.136 334 I CB 0.085 38.112 38.000 0.045 0.000 1.137 334 I HN 0.223 nan 8.210 nan 0.000 0.411 335 G N 0.876 109.704 108.800 0.047 0.000 2.653 335 G HA2 0.407 4.354 3.960 -0.022 0.000 0.265 335 G HA3 0.407 4.354 3.960 -0.022 0.000 0.265 335 G C 0.954 175.904 174.900 0.082 0.000 1.237 335 G CA 0.123 45.259 45.100 0.059 0.000 0.946 335 G HN 0.303 nan 8.290 nan 0.000 0.522 336 A N -1.022 121.845 122.820 0.078 0.000 2.067 336 A HA 0.063 4.370 4.320 -0.022 0.000 0.219 336 A C 1.478 179.123 177.584 0.103 0.000 1.158 336 A CA 1.601 53.690 52.037 0.087 0.000 0.661 336 A CB 0.020 19.063 19.000 0.071 0.000 0.801 336 A HN 0.447 nan 8.150 nan 0.000 0.452 337 D N -0.329 120.133 120.400 0.103 0.000 2.424 337 D HA 0.216 4.843 4.640 -0.022 0.000 0.220 337 D C 0.874 177.266 176.300 0.153 0.000 1.150 337 D CA 0.369 54.440 54.000 0.118 0.000 0.831 337 D CB 0.174 41.031 40.800 0.095 0.000 0.981 337 D HN 0.350 nan 8.370 nan 0.000 0.500 338 G N 0.439 109.333 108.800 0.158 0.000 2.651 338 G HA2 0.381 4.328 3.960 -0.022 0.000 0.260 338 G HA3 0.381 4.328 3.960 -0.022 0.000 0.260 338 G C -0.884 174.184 174.900 0.279 0.000 1.216 338 G CA -0.194 45.020 45.100 0.190 0.000 0.913 338 G HN 0.102 nan 8.290 nan 0.000 0.535 339 F N 0.287 120.306 119.950 0.114 0.000 2.635 339 F HA 0.558 5.072 4.527 -0.022 0.000 0.314 339 F C -0.323 175.566 175.800 0.148 0.000 1.119 339 F CA -0.716 57.311 58.000 0.045 0.000 1.000 339 F CB 1.950 40.903 39.000 -0.078 0.000 1.278 339 F HN 0.788 nan 8.300 nan 0.000 0.446 340 S N 4.660 119.887 115.700 -0.789 0.000 2.564 340 S HA 0.866 5.323 4.470 -0.022 0.000 0.274 340 S C -1.335 172.781 174.600 -0.807 0.000 1.124 340 S CA -0.716 57.120 58.200 -0.607 0.000 0.869 340 S CB 1.872 64.940 63.200 -0.219 0.000 1.105 340 S HN 0.945 nan 8.310 nan 0.000 0.472 341 F N -0.863 118.850 119.950 -0.395 0.000 2.561 341 F HA 0.806 5.320 4.527 -0.021 0.000 0.321 341 F C 0.852 176.616 175.800 -0.060 0.000 1.065 341 F CA -0.939 56.912 58.000 -0.249 0.000 0.934 341 F CB 1.128 40.090 39.000 -0.063 0.000 1.215 341 F HN 0.490 nan 8.300 nan 0.000 0.471 342 T N -0.150 114.509 114.554 0.177 0.000 2.901 342 T HA 0.199 4.535 4.350 -0.022 0.000 0.252 342 T C 0.488 175.368 174.700 0.299 0.000 1.035 342 T CA 0.674 62.867 62.100 0.155 0.000 1.142 342 T CB -0.127 68.778 68.868 0.061 0.000 0.869 342 T HN 0.460 nan 8.240 nan 0.000 0.442 343 R N 1.069 121.741 120.500 0.288 0.000 2.439 343 R HA 0.667 4.994 4.340 -0.022 0.000 0.310 343 R C -0.695 175.615 176.300 0.016 0.000 0.955 343 R CA -0.552 55.654 56.100 0.176 0.000 0.853 343 R CB 1.488 31.825 30.300 0.063 0.000 1.171 343 R HN 0.254 nan 8.270 nan 0.000 0.449 344 A N 1.686 124.362 122.820 -0.240 0.000 2.567 344 A HA 0.352 4.659 4.320 -0.022 0.000 0.240 344 A C 1.378 178.765 177.584 -0.328 0.000 1.053 344 A CA 1.116 52.719 52.037 -0.724 0.000 0.755 344 A CB -0.433 18.240 19.000 -0.545 0.000 0.978 344 A HN 1.023 nan 8.150 nan 0.000 0.507 345 G N 1.562 110.183 108.800 -0.299 0.000 2.179 345 G HA2 -0.218 3.729 3.960 -0.022 0.000 0.260 345 G HA3 -0.218 3.729 3.960 -0.022 0.000 0.260 345 G C -0.006 174.863 174.900 -0.052 0.000 0.977 345 G CA 0.583 45.604 45.100 -0.132 0.000 0.641 345 G HN 1.086 nan 8.290 nan 0.000 0.533 346 D N -0.268 120.115 120.400 -0.028 0.000 2.256 346 D HA 0.558 5.185 4.640 -0.022 0.000 0.240 346 D C 1.129 177.465 176.300 0.061 0.000 1.062 346 D CA -0.636 53.372 54.000 0.013 0.000 0.832 346 D CB 1.506 42.311 40.800 0.008 0.000 1.135 346 D HN 0.040 nan 8.370 nan 0.000 0.484 347 E N 2.304 122.545 120.200 0.069 0.000 2.107 347 E HA -0.103 4.234 4.350 -0.022 0.000 0.191 347 E C -0.202 176.428 176.600 0.051 0.000 0.982 347 E CA 0.534 57.001 56.400 0.112 0.000 0.809 347 E CB -0.037 29.722 29.700 0.098 0.000 0.756 347 E HN 0.523 nan 8.360 nan 0.000 0.459 348 D N -0.944 119.464 120.400 0.013 0.000 2.450 348 D HA 0.210 4.837 4.640 -0.022 0.000 0.247 348 D C 0.738 176.997 176.300 -0.067 0.000 1.162 348 D CA 1.491 55.477 54.000 -0.024 0.000 0.879 348 D CB 0.301 41.094 40.800 -0.012 0.000 1.163 348 D HN 0.344 nan 8.370 nan 0.000 0.472 349 G N 2.363 111.074 108.800 -0.149 0.000 2.143 349 G HA2 -0.248 3.698 3.960 -0.022 0.000 0.248 349 G HA3 -0.248 3.698 3.960 -0.022 0.000 0.248 349 G C 0.418 175.004 174.900 -0.523 0.000 0.991 349 G CA 0.396 45.337 45.100 -0.266 0.000 0.689 349 G HN 0.578 nan 8.290 nan 0.000 0.522 350 S N -0.916 114.501 115.700 -0.472 0.000 2.687 350 S HA 0.795 5.252 4.470 -0.022 0.000 0.283 350 S C -0.721 173.387 174.600 -0.821 0.000 1.170 350 S CA -0.327 57.537 58.200 -0.560 0.000 1.008 350 S CB 0.911 64.018 63.200 -0.154 0.000 1.026 350 S HN 0.328 nan 8.310 nan 0.000 0.541 351 Y N 0.951 121.062 120.300 -0.316 0.000 2.373 351 Y HA 0.379 4.917 4.550 -0.021 0.000 0.336 351 Y C 0.084 175.855 175.900 -0.215 0.000 0.979 351 Y CA -0.720 57.286 58.100 -0.156 0.000 1.080 351 Y CB 1.174 39.547 38.460 -0.145 0.000 1.190 351 Y HN 0.601 nan 8.280 nan 0.000 0.446 352 H N 1.891 121.091 119.070 0.216 0.000 2.587 352 H HA 0.373 4.915 4.556 -0.022 0.000 0.325 352 H C 0.774 176.211 175.328 0.182 0.000 1.012 352 H CA -0.212 55.985 56.048 0.247 0.000 1.213 352 H CB 1.732 31.626 29.762 0.219 0.000 1.431 352 H HN 0.998 nan 8.280 nan 0.000 0.492 353 G N 3.665 112.620 108.800 0.258 0.000 2.198 353 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.260 353 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.260 353 G C 0.030 175.017 174.900 0.145 0.000 1.025 353 G CA 0.797 46.006 45.100 0.180 0.000 0.769 353 G HN 0.756 nan 8.290 nan 0.000 0.507 354 Q N -2.189 117.695 119.800 0.141 0.000 2.738 354 Q HA 0.775 5.102 4.340 -0.022 0.000 0.301 354 Q C -0.221 175.807 176.000 0.046 0.000 0.901 354 Q CA -0.584 55.280 55.803 0.102 0.000 0.756 354 Q CB 0.735 29.543 28.738 0.116 0.000 1.463 354 Q HN 1.297 nan 8.270 nan 0.000 0.432 355 A N 1.102 123.926 122.820 0.006 0.000 2.272 355 A HA 0.612 4.919 4.320 -0.022 0.000 0.275 355 A C 0.278 177.654 177.584 -0.346 0.000 1.096 355 A CA 0.098 52.079 52.037 -0.094 0.000 0.822 355 A CB 0.382 19.388 19.000 0.009 0.000 1.088 355 A HN 0.812 nan 8.150 nan 0.000 0.495 356 S N -0.042 115.311 115.700 -0.579 0.000 2.608 356 S HA 0.356 4.813 4.470 -0.022 0.000 0.261 356 S C -0.007 174.357 174.600 -0.392 0.000 1.314 356 S CA 0.030 57.605 58.200 -1.041 0.000 0.992 356 S CB 0.218 62.967 63.200 -0.751 0.000 0.935 356 S HN 0.697 nan 8.310 nan 0.000 0.564 357 K N 0.196 120.421 120.400 -0.291 0.000 3.096 357 K HA -0.189 4.118 4.320 -0.022 0.000 0.266 357 K C 0.866 177.304 176.600 -0.269 0.000 1.043 357 K CA 0.495 56.713 56.287 -0.114 0.000 0.758 357 K CB -2.449 30.045 32.500 -0.010 0.000 1.260 357 K HN 1.693 nan 8.250 nan 0.000 0.481 358 G N -0.811 107.837 108.800 -0.253 0.000 2.143 358 G HA2 -0.305 3.641 3.960 -0.022 0.000 0.249 358 G HA3 -0.305 3.641 3.960 -0.022 0.000 0.249 358 G C -0.100 174.480 174.900 -0.535 0.000 0.981 358 G CA 0.382 45.255 45.100 -0.378 0.000 0.665 358 G HN 0.262 nan 8.290 nan 0.000 0.528 359 F N -0.020 119.911 119.950 -0.031 0.000 2.523 359 F HA 0.809 5.325 4.527 -0.019 0.000 0.329 359 F C 0.584 176.376 175.800 -0.012 0.000 1.061 359 F CA -0.960 57.029 58.000 -0.018 0.000 0.967 359 F CB 1.806 40.791 39.000 -0.025 0.000 1.218 359 F HN -0.076 nan 8.300 nan 0.000 0.480 360 K N 0.877 121.423 120.400 0.242 0.000 2.395 360 K HA 0.534 4.841 4.320 -0.022 0.000 0.247 360 K C -1.079 175.591 176.600 0.116 0.000 0.973 360 K CA -0.968 55.403 56.287 0.140 0.000 0.828 360 K CB 2.144 34.712 32.500 0.113 0.000 1.272 360 K HN 0.483 nan 8.250 nan 0.000 0.439 361 L N 2.491 123.767 121.223 0.087 0.000 2.640 361 L HA -0.053 4.274 4.340 -0.022 0.000 0.280 361 L C 1.198 178.104 176.870 0.060 0.000 1.229 361 L CA 0.114 54.996 54.840 0.069 0.000 0.919 361 L CB -0.140 41.958 42.059 0.066 0.000 1.168 361 L HN 0.817 nan 8.230 nan 0.000 0.496 362 G N 0.000 108.825 108.800 0.042 0.000 5.446 362 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 362 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 362 G CA 0.000 45.119 45.100 0.032 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925