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 3ecj_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 LDGNVQEIIL 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 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 I N 5.016 125.583 120.570 -0.004 0.000 2.325 5 I HA 0.294 4.463 4.170 -0.001 0.000 0.291 5 I C -1.914 174.201 176.117 -0.004 0.000 1.019 5 I CA -1.781 59.510 61.300 -0.015 0.000 1.302 5 I CB 0.795 38.789 38.000 -0.009 0.000 1.401 5 I HN 0.256 nan 8.210 nan 0.000 0.485 6 P HA 0.004 nan 4.420 nan 0.000 0.269 6 P C -0.839 176.426 177.300 -0.059 0.000 1.209 6 P CA -0.458 62.615 63.100 -0.046 0.000 0.776 6 P CB 0.719 32.378 31.700 -0.067 0.000 0.876 7 K N 3.966 124.338 120.400 -0.046 0.000 2.316 7 K HA 0.283 4.603 4.320 -0.001 0.000 0.289 7 K C -2.122 174.404 176.600 -0.124 0.000 1.070 7 K CA -1.688 54.566 56.287 -0.055 0.000 0.928 7 K CB -0.367 32.129 32.500 -0.008 0.000 1.039 7 K HN 0.274 nan 8.250 nan 0.000 0.480 8 P HA -0.091 nan 4.420 nan 0.000 0.268 8 P C 0.536 177.751 177.300 -0.142 0.000 1.208 8 P CA -0.455 62.465 63.100 -0.301 0.000 0.777 8 P CB 0.780 32.069 31.700 -0.685 0.000 0.875 9 V N 0.920 120.771 119.914 -0.105 0.000 2.453 9 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 9 V C 1.244 177.322 176.094 -0.025 0.000 1.048 9 V CA 1.669 63.939 62.300 -0.051 0.000 1.049 9 V CB -1.289 30.508 31.823 -0.042 0.000 0.672 9 V HN 0.685 nan 8.190 nan 0.000 0.457 10 A N 2.491 125.288 122.820 -0.038 0.000 2.540 10 A HA 0.297 4.616 4.320 -0.001 0.000 0.239 10 A C -1.844 175.811 177.584 0.118 0.000 1.061 10 A CA -0.665 51.386 52.037 0.023 0.000 0.758 10 A CB -0.591 18.419 19.000 0.016 0.000 0.991 10 A HN 0.347 nan 8.150 nan 0.000 0.502 11 P HA 0.292 nan 4.420 nan 0.000 0.271 11 P C -0.125 177.225 177.300 0.083 0.000 1.218 11 P CA 0.090 63.238 63.100 0.080 0.000 0.780 11 P CB 0.760 32.468 31.700 0.013 0.000 0.901 12 A N 5.150 127.931 122.820 -0.064 0.000 2.407 12 A HA 0.408 4.727 4.320 -0.001 0.000 0.248 12 A C -1.883 175.488 177.584 -0.355 0.000 1.082 12 A CA -1.262 50.474 52.037 -0.502 0.000 0.785 12 A CB -1.167 17.523 19.000 -0.516 0.000 1.020 12 A HN 0.451 nan 8.150 nan 0.000 0.489 13 P HA 0.031 nan 4.420 nan 0.000 0.268 13 P C -0.788 176.371 177.300 -0.235 0.000 1.205 13 P CA -0.086 62.846 63.100 -0.280 0.000 0.771 13 P CB 0.517 32.005 31.700 -0.354 0.000 0.858 14 D N 3.063 123.371 120.400 -0.153 0.000 2.344 14 D HA 0.157 4.796 4.640 -0.001 0.000 0.253 14 D C -0.150 176.079 176.300 -0.118 0.000 1.255 14 D CA -0.132 53.785 54.000 -0.139 0.000 0.894 14 D CB -0.427 40.315 40.800 -0.097 0.000 1.067 14 D HN 0.209 nan 8.370 nan 0.000 0.492 15 I N 5.028 125.490 120.570 -0.180 0.000 2.342 15 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 15 I C 1.586 177.611 176.117 -0.153 0.000 1.010 15 I CA -0.606 60.604 61.300 -0.150 0.000 1.308 15 I CB 1.633 39.461 38.000 -0.288 0.000 1.400 15 I HN 0.318 nan 8.210 nan 0.000 0.488 16 L N 6.133 127.317 121.223 -0.064 0.000 2.102 16 L HA 0.140 4.479 4.340 -0.001 0.000 0.202 16 L C 0.645 177.493 176.870 -0.036 0.000 1.076 16 L CA 0.788 55.603 54.840 -0.041 0.000 0.761 16 L CB -0.132 41.925 42.059 -0.003 0.000 0.921 16 L HN 0.696 nan 8.230 nan 0.000 0.444 17 R N -1.624 118.879 120.500 0.006 0.000 2.828 17 R HA 0.246 4.586 4.340 -0.001 0.000 0.280 17 R C -0.842 175.528 176.300 0.116 0.000 1.020 17 R CA -0.857 55.266 56.100 0.039 0.000 0.855 17 R CB 0.049 30.340 30.300 -0.015 0.000 1.278 17 R HN 0.043 nan 8.270 nan 0.000 0.495 18 C N 0.151 119.467 119.300 0.026 0.000 2.657 18 C HA 0.701 5.161 4.460 -0.001 0.000 0.420 18 C C 1.309 176.144 174.990 -0.258 0.000 1.323 18 C CA 0.341 59.155 59.018 -0.340 0.000 1.894 18 C CB 0.170 27.338 27.740 -0.952 0.000 2.681 18 C HN 0.944 nan 8.230 nan 0.000 0.613 19 A N 2.525 125.244 122.820 -0.168 0.000 1.964 19 A HA 0.588 4.907 4.320 -0.001 0.000 0.198 19 A C 0.254 177.946 177.584 0.180 0.000 1.599 19 A CA 0.617 52.680 52.037 0.043 0.000 0.968 19 A CB 0.080 19.238 19.000 0.263 0.000 1.029 19 A HN 1.650 nan 8.150 nan 0.000 0.508 20 Y N -3.024 117.328 120.300 0.087 0.000 2.624 20 Y HA 0.738 5.287 4.550 -0.001 0.000 0.334 20 Y C -0.842 175.112 175.900 0.090 0.000 1.155 20 Y CA -1.229 56.939 58.100 0.113 0.000 1.046 20 Y CB 0.606 39.172 38.460 0.175 0.000 1.316 20 Y HN 0.398 nan 8.280 nan 0.000 0.457 21 A N 1.823 124.725 122.820 0.137 0.000 2.350 21 A HA 0.611 4.931 4.320 -0.001 0.000 0.324 21 A C -1.238 176.371 177.584 0.043 0.000 1.118 21 A CA -0.777 51.187 52.037 -0.123 0.000 0.783 21 A CB 1.493 20.411 19.000 -0.136 0.000 1.236 21 A HN 0.798 nan 8.150 nan 0.000 0.457 22 E N 2.617 122.774 120.200 -0.072 0.000 2.109 22 E HA 0.534 4.884 4.350 -0.001 0.000 0.278 22 E C -1.461 175.046 176.600 -0.155 0.000 0.954 22 E CA -0.310 56.051 56.400 -0.065 0.000 0.779 22 E CB 0.587 30.281 29.700 -0.009 0.000 1.093 22 E HN 0.624 nan 8.360 nan 0.000 0.401 23 L N 4.502 125.616 121.223 -0.183 0.000 2.307 23 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 23 L C -0.407 176.393 176.870 -0.117 0.000 1.023 23 L CA -1.208 53.494 54.840 -0.230 0.000 0.810 23 L CB 1.801 43.646 42.059 -0.356 0.000 1.231 23 L HN 0.348 nan 8.230 nan 0.000 0.423 24 V N 4.033 123.919 119.914 -0.047 0.000 2.488 24 V HA 0.289 4.408 4.120 -0.001 0.000 0.277 24 V C 0.232 176.401 176.094 0.124 0.000 1.046 24 V CA -0.469 61.843 62.300 0.020 0.000 0.986 24 V CB 1.453 33.285 31.823 0.015 0.000 0.989 24 V HN 0.550 nan 8.190 nan 0.000 0.475 25 V N 1.973 121.934 119.914 0.079 0.000 2.864 25 V HA 0.649 4.768 4.120 -0.001 0.000 0.314 25 V C 0.740 176.857 176.094 0.039 0.000 1.073 25 V CA 0.175 62.530 62.300 0.093 0.000 0.956 25 V CB 1.655 33.541 31.823 0.105 0.000 1.023 25 V HN 0.836 nan 8.190 nan 0.000 0.435 26 T N -2.199 112.366 114.554 0.018 0.000 3.031 26 T HA 0.134 4.484 4.350 -0.001 0.000 0.254 26 T C 0.436 175.138 174.700 0.004 0.000 1.060 26 T CA 1.112 63.213 62.100 0.001 0.000 1.135 26 T CB -0.039 68.817 68.868 -0.019 0.000 0.896 26 T HN 0.808 nan 8.240 nan 0.000 0.472 27 D N 0.413 120.819 120.400 0.010 0.000 2.440 27 D HA 0.259 4.899 4.640 -0.001 0.000 0.252 27 D C 0.600 176.918 176.300 0.029 0.000 1.180 27 D CA -0.584 53.423 54.000 0.013 0.000 0.894 27 D CB 1.683 42.485 40.800 0.004 0.000 1.111 27 D HN 0.039 nan 8.370 nan 0.000 0.544 28 L N 4.405 125.645 121.223 0.027 0.000 2.083 28 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 28 L C 2.160 179.057 176.870 0.045 0.000 1.083 28 L CA 2.192 57.053 54.840 0.036 0.000 0.752 28 L CB -0.328 41.744 42.059 0.021 0.000 0.899 28 L HN 0.521 nan 8.230 nan 0.000 0.433 29 A N -0.811 122.028 122.820 0.033 0.000 1.873 29 A HA -0.221 4.099 4.320 -0.001 0.000 0.215 29 A C 2.329 179.942 177.584 0.048 0.000 1.186 29 A CA 1.830 53.887 52.037 0.033 0.000 0.616 29 A CB -0.457 18.555 19.000 0.019 0.000 0.823 29 A HN 0.446 nan 8.150 nan 0.000 0.442 30 K N -0.014 120.412 120.400 0.044 0.000 2.057 30 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 30 K C 2.330 178.985 176.600 0.092 0.000 1.049 30 K CA 1.543 57.858 56.287 0.048 0.000 0.931 30 K CB -0.202 32.309 32.500 0.020 0.000 0.714 30 K HN 0.433 nan 8.250 nan 0.000 0.440 31 S N 0.736 116.508 115.700 0.120 0.000 2.383 31 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 31 S C 1.872 176.663 174.600 0.319 0.000 1.026 31 S CA 0.925 59.271 58.200 0.242 0.000 0.981 31 S CB -0.132 63.222 63.200 0.257 0.000 0.818 31 S HN 0.292 nan 8.310 nan 0.000 0.472 32 R N 1.502 122.115 120.500 0.187 0.000 2.081 32 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 32 R C 2.154 178.524 176.300 0.116 0.000 1.131 32 R CA 1.594 57.782 56.100 0.146 0.000 0.960 32 R CB -0.369 29.974 30.300 0.072 0.000 0.856 32 R HN 0.352 nan 8.270 nan 0.000 0.436 33 N N -0.172 118.584 118.700 0.094 0.000 2.104 33 N HA -0.215 4.525 4.740 -0.001 0.000 0.190 33 N C 1.492 177.034 175.510 0.054 0.000 1.024 33 N CA 1.493 54.577 53.050 0.057 0.000 0.853 33 N CB -0.261 38.257 38.487 0.051 0.000 1.008 33 N HN 0.213 nan 8.380 nan 0.000 0.424 34 F N -0.345 119.561 119.950 -0.073 0.000 2.098 34 F HA -0.051 4.475 4.527 -0.002 0.000 0.294 34 F C 1.522 177.181 175.800 -0.234 0.000 1.107 34 F CA 1.385 59.264 58.000 -0.200 0.000 1.234 34 F CB -0.530 38.273 39.000 -0.329 0.000 1.002 34 F HN 0.070 nan 8.300 nan 0.000 0.472 35 Y N -0.920 119.400 120.300 0.033 0.000 2.337 35 Y HA -0.061 4.488 4.550 -0.002 0.000 0.293 35 Y C 2.222 178.008 175.900 -0.190 0.000 1.123 35 Y CA 1.255 59.288 58.100 -0.111 0.000 1.201 35 Y CB -0.569 37.902 38.460 0.018 0.000 1.011 35 Y HN -0.077 nan 8.280 nan 0.000 0.545 36 V N -0.803 119.116 119.914 0.008 0.000 2.490 36 V HA -0.117 4.003 4.120 -0.001 0.000 0.238 36 V C 1.596 177.618 176.094 -0.120 0.000 1.056 36 V CA 1.452 63.712 62.300 -0.067 0.000 1.075 36 V CB -0.326 31.481 31.823 -0.027 0.000 0.746 36 V HN 0.178 nan 8.190 nan 0.000 0.479 37 D N 0.380 120.725 120.400 -0.092 0.000 2.117 37 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 37 D C 2.101 178.311 176.300 -0.149 0.000 0.982 37 D CA 1.289 55.230 54.000 -0.099 0.000 0.828 37 D CB -0.140 40.626 40.800 -0.058 0.000 0.967 37 D HN 0.282 nan 8.370 nan 0.000 0.464 38 V N 0.840 120.625 119.914 -0.215 0.000 2.273 38 V HA -0.102 4.018 4.120 -0.001 0.000 0.242 38 V C 2.498 178.389 176.094 -0.337 0.000 1.035 38 V CA 1.018 63.146 62.300 -0.287 0.000 1.013 38 V CB -0.352 31.228 31.823 -0.406 0.000 0.652 38 V HN 0.133 nan 8.190 nan 0.000 0.452 39 L N 0.148 121.110 121.223 -0.435 0.000 2.446 39 L HA 0.292 4.632 4.340 -0.001 0.000 0.219 39 L C 1.780 178.464 176.870 -0.310 0.000 1.116 39 L CA 0.953 55.555 54.840 -0.395 0.000 0.844 39 L CB -0.411 41.360 42.059 -0.480 0.000 0.970 39 L HN 0.624 nan 8.230 nan 0.000 0.457 40 G N 0.655 109.286 108.800 -0.282 0.000 2.143 40 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.249 40 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.249 40 G C 0.245 174.893 174.900 -0.419 0.000 0.981 40 G CA -0.204 44.709 45.100 -0.312 0.000 0.665 40 G HN 0.190 nan 8.290 nan 0.000 0.528 41 L N 1.049 122.082 121.223 -0.316 0.000 2.473 41 L HA 0.332 4.672 4.340 -0.001 0.000 0.268 41 L C 0.962 177.649 176.870 -0.304 0.000 1.215 41 L CA -0.503 54.174 54.840 -0.271 0.000 0.823 41 L CB 0.370 42.322 42.059 -0.177 0.000 1.099 41 L HN 0.196 nan 8.230 nan 0.000 0.483 42 H N 1.289 120.353 119.070 -0.010 0.000 2.467 42 H HA 0.252 4.807 4.556 -0.000 0.000 0.326 42 H C -0.643 174.687 175.328 0.003 0.000 1.094 42 H CA -0.684 55.370 56.048 0.011 0.000 1.253 42 H CB 1.756 31.539 29.762 0.036 0.000 1.439 42 H HN 0.201 nan 8.280 nan 0.000 0.479 43 V N 3.259 123.232 119.914 0.097 0.000 2.455 43 V HA -0.034 4.086 4.120 -0.001 0.000 0.273 43 V C 1.028 177.155 176.094 0.056 0.000 1.045 43 V CA 0.211 62.548 62.300 0.062 0.000 0.976 43 V CB 1.248 33.090 31.823 0.032 0.000 0.993 43 V HN 0.843 nan 8.190 nan 0.000 0.475 44 S N 3.406 119.128 115.700 0.036 0.000 2.456 44 S HA 0.166 4.636 4.470 -0.001 0.000 0.224 44 S C -0.148 174.509 174.600 0.095 0.000 1.035 44 S CA 0.497 58.662 58.200 -0.058 0.000 0.940 44 S CB 0.090 63.056 63.200 -0.390 0.000 0.799 44 S HN 0.749 nan 8.310 nan 0.000 0.508 45 Y N 1.016 121.334 120.300 0.030 0.000 2.522 45 Y HA 0.382 4.932 4.550 0.001 0.000 0.326 45 Y C -1.991 173.994 175.900 0.143 0.000 1.198 45 Y CA -1.029 57.095 58.100 0.040 0.000 1.112 45 Y CB 0.710 39.117 38.460 -0.089 0.000 1.342 45 Y HN 0.183 nan 8.280 nan 0.000 0.460 46 E N 3.350 123.218 120.200 -0.554 0.000 2.366 46 E HA 0.616 4.965 4.350 -0.001 0.000 0.278 46 E C -1.939 174.359 176.600 -0.503 0.000 0.923 46 E CA -0.911 55.311 56.400 -0.297 0.000 0.761 46 E CB 3.051 32.686 29.700 -0.108 0.000 1.231 46 E HN 0.485 nan 8.360 nan 0.000 0.443 47 D N 0.483 120.784 120.400 -0.165 0.000 2.904 47 D HA 0.080 4.720 4.640 -0.001 0.000 0.290 47 D C 0.758 177.049 176.300 -0.015 0.000 1.180 47 D CA -0.537 53.411 54.000 -0.086 0.000 1.065 47 D CB -0.050 40.766 40.800 0.027 0.000 1.386 47 D HN 0.448 nan 8.370 nan 0.000 0.599 48 E N -0.200 120.004 120.200 0.008 0.000 2.418 48 E HA -0.088 4.262 4.350 -0.001 0.000 0.197 48 E C 0.251 176.865 176.600 0.023 0.000 1.026 48 E CA 0.847 57.254 56.400 0.012 0.000 0.862 48 E CB -0.391 29.317 29.700 0.013 0.000 0.799 48 E HN 0.376 nan 8.360 nan 0.000 0.518 49 N N 0.123 118.849 118.700 0.043 0.000 2.463 49 N HA 0.076 4.816 4.740 -0.001 0.000 0.183 49 N C 0.178 175.710 175.510 0.038 0.000 1.064 49 N CA 0.279 53.356 53.050 0.045 0.000 0.879 49 N CB 0.736 39.259 38.487 0.061 0.000 1.148 49 N HN 0.186 nan 8.380 nan 0.000 0.451 50 Q N 0.093 119.934 119.800 0.068 0.000 2.416 50 Q HA 0.583 4.923 4.340 -0.001 0.000 0.281 50 Q C -1.188 174.844 176.000 0.054 0.000 1.067 50 Q CA -0.492 55.328 55.803 0.028 0.000 0.809 50 Q CB 3.101 31.888 28.738 0.082 0.000 1.418 50 Q HN 0.004 nan 8.270 nan 0.000 0.411 51 I N 1.507 122.041 120.570 -0.059 0.000 2.499 51 I HA 0.358 4.528 4.170 -0.001 0.000 0.288 51 I C -1.385 174.661 176.117 -0.117 0.000 1.048 51 I CA -0.699 60.603 61.300 0.003 0.000 1.062 51 I CB 1.324 39.312 38.000 -0.019 0.000 1.238 51 I HN 0.518 nan 8.210 nan 0.000 0.426 52 Y N 6.517 126.806 120.300 -0.019 0.000 2.328 52 Y HA 0.670 5.219 4.550 -0.002 0.000 0.337 52 Y C -0.282 175.592 175.900 -0.043 0.000 1.008 52 Y CA -0.614 57.447 58.100 -0.066 0.000 1.129 52 Y CB 1.358 39.838 38.460 0.034 0.000 1.185 52 Y HN 0.289 nan 8.280 nan 0.000 0.476 53 L N 4.778 126.041 121.223 0.068 0.000 2.388 53 L HA 0.722 5.062 4.340 -0.001 0.000 0.264 53 L C -0.701 176.234 176.870 0.109 0.000 0.998 53 L CA -1.110 53.765 54.840 0.058 0.000 0.817 53 L CB 2.659 44.708 42.059 -0.017 0.000 1.338 53 L HN 0.632 nan 8.230 nan 0.000 0.414 54 R N 0.169 120.735 120.500 0.110 0.000 2.771 54 R HA 0.731 5.070 4.340 -0.001 0.000 0.274 54 R C -0.786 175.624 176.300 0.183 0.000 0.987 54 R CA -0.667 55.513 56.100 0.133 0.000 0.908 54 R CB 1.910 32.246 30.300 0.060 0.000 1.213 54 R HN 0.640 nan 8.270 nan 0.000 0.468 55 S N 1.055 116.876 115.700 0.201 0.000 2.624 55 S HA 0.126 4.595 4.470 -0.001 0.000 0.263 55 S C 0.688 175.436 174.600 0.245 0.000 1.287 55 S CA -0.724 57.621 58.200 0.241 0.000 0.990 55 S CB 0.411 63.777 63.200 0.277 0.000 0.950 55 S HN 0.600 nan 8.310 nan 0.000 0.561 56 F N 1.259 121.272 119.950 0.105 0.000 2.161 56 F HA -0.020 4.506 4.527 -0.001 0.000 0.300 56 F C 2.055 177.874 175.800 0.031 0.000 1.089 56 F CA 1.768 59.782 58.000 0.024 0.000 1.282 56 F CB -0.270 38.794 39.000 0.106 0.000 1.010 56 F HN 0.759 nan 8.300 nan 0.000 0.485 57 E N -0.556 119.717 120.200 0.122 0.000 2.476 57 E HA 0.011 4.361 4.350 -0.001 0.000 0.196 57 E C 0.061 176.676 176.600 0.025 0.000 1.029 57 E CA -0.181 56.247 56.400 0.047 0.000 0.896 57 E CB 0.176 29.974 29.700 0.165 0.000 1.012 57 E HN 0.172 nan 8.360 nan 0.000 0.475 58 E N 0.512 120.721 120.200 0.015 0.000 2.354 58 E HA 0.036 4.386 4.350 -0.001 0.000 0.269 58 E C -0.002 176.585 176.600 -0.023 0.000 1.036 58 E CA -0.174 56.211 56.400 -0.025 0.000 0.876 58 E CB 0.427 30.105 29.700 -0.037 0.000 1.009 58 E HN 0.164 nan 8.360 nan 0.000 0.416 59 F N 4.223 124.090 119.950 -0.138 0.000 2.752 59 F HA 0.334 4.861 4.527 -0.000 0.000 0.310 59 F C 0.548 176.217 175.800 -0.217 0.000 1.097 59 F CA -0.674 57.213 58.000 -0.189 0.000 1.238 59 F CB -0.368 38.482 39.000 -0.249 0.000 1.061 59 F HN 0.378 nan 8.300 nan 0.000 0.591 60 I N -0.532 119.513 120.570 -0.876 0.000 3.138 60 I HA 0.116 4.285 4.170 -0.001 0.000 0.288 60 I C 2.071 178.045 176.117 -0.237 0.000 1.148 60 I CA -0.369 60.608 61.300 -0.538 0.000 1.315 60 I CB 0.300 37.980 38.000 -0.533 0.000 1.426 60 I HN 0.147 nan 8.210 nan 0.000 0.615 61 H N 2.268 121.178 119.070 -0.267 0.000 2.352 61 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 61 H C -0.123 175.172 175.328 -0.057 0.000 1.097 61 H CA 2.093 58.049 56.048 -0.153 0.000 1.311 61 H CB 0.152 29.830 29.762 -0.139 0.000 1.377 61 H HN 0.821 nan 8.280 nan 0.000 0.504 62 H N -3.019 116.013 119.070 -0.064 0.000 3.014 62 H HA 0.178 4.735 4.556 0.001 0.000 0.337 62 H C -0.686 174.648 175.328 0.010 0.000 1.320 62 H CA -0.618 55.402 56.048 -0.047 0.000 1.128 62 H CB 0.592 30.374 29.762 0.033 0.000 1.862 62 H HN 0.050 nan 8.280 nan 0.000 0.536 63 N N -0.353 118.498 118.700 0.252 0.000 2.210 63 N HA 0.191 4.930 4.740 -0.001 0.000 0.203 63 N C -0.752 174.984 175.510 0.376 0.000 1.175 63 N CA 0.009 53.236 53.050 0.296 0.000 0.894 63 N CB 1.121 39.799 38.487 0.319 0.000 1.041 63 N HN 0.259 nan 8.380 nan 0.000 0.506 64 L N 0.931 122.334 121.223 0.299 0.000 2.543 64 L HA 0.469 4.809 4.340 -0.001 0.000 0.265 64 L C -1.820 174.987 176.870 -0.104 0.000 0.945 64 L CA -0.742 54.185 54.840 0.145 0.000 0.869 64 L CB 1.929 44.054 42.059 0.110 0.000 1.294 64 L HN -0.303 nan 8.230 nan 0.000 0.405 65 V N 5.823 125.609 119.914 -0.212 0.000 2.409 65 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 65 V C -0.238 175.645 176.094 -0.352 0.000 1.020 65 V CA -0.542 61.456 62.300 -0.503 0.000 0.848 65 V CB 1.604 33.006 31.823 -0.700 0.000 0.990 65 V HN 0.582 nan 8.190 nan 0.000 0.430 66 L N 4.408 125.424 121.223 -0.346 0.000 2.272 66 L HA 0.588 4.927 4.340 -0.001 0.000 0.289 66 L C 0.118 176.878 176.870 -0.185 0.000 1.032 66 L CA -0.046 54.660 54.840 -0.224 0.000 0.810 66 L CB 1.480 43.438 42.059 -0.168 0.000 1.205 66 L HN 0.575 nan 8.230 nan 0.000 0.422 67 T N 2.822 117.302 114.554 -0.125 0.000 2.786 67 T HA 0.212 4.562 4.350 -0.001 0.000 0.283 67 T C -0.123 174.560 174.700 -0.029 0.000 0.992 67 T CA -0.671 61.381 62.100 -0.081 0.000 0.954 67 T CB 1.572 70.391 68.868 -0.081 0.000 0.934 67 T HN 0.405 nan 8.240 nan 0.000 0.440 68 K N 2.128 122.521 120.400 -0.011 0.000 2.448 68 K HA 0.455 4.775 4.320 -0.001 0.000 0.278 68 K C 0.293 176.895 176.600 0.004 0.000 1.009 68 K CA 0.076 56.365 56.287 0.003 0.000 0.995 68 K CB 0.167 32.672 32.500 0.008 0.000 0.917 68 K HN 0.864 nan 8.250 nan 0.000 0.481 69 G N 3.076 111.880 108.800 0.006 0.000 2.576 69 G HA2 0.261 4.221 3.960 -0.001 0.000 0.290 69 G HA3 0.261 4.221 3.960 -0.001 0.000 0.290 69 G C -2.509 172.392 174.900 0.001 0.000 1.442 69 G CA -0.888 44.214 45.100 0.004 0.000 0.792 69 G HN 0.430 nan 8.290 nan 0.000 0.491 70 P HA 0.121 nan 4.420 nan 0.000 0.227 70 P C 0.218 177.511 177.300 -0.012 0.000 1.161 70 P CA 0.546 63.642 63.100 -0.007 0.000 0.788 70 P CB 0.605 32.300 31.700 -0.008 0.000 0.822 71 V N 0.567 120.475 119.914 -0.010 0.000 2.482 71 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 71 V C 0.104 176.198 176.094 -0.000 0.000 1.026 71 V CA -1.459 60.832 62.300 -0.015 0.000 0.856 71 V CB 1.341 33.152 31.823 -0.020 0.000 1.001 71 V HN 0.080 nan 8.190 nan 0.000 0.424 72 A N 4.007 126.822 122.820 -0.009 0.000 2.520 72 A HA 0.778 5.098 4.320 -0.001 0.000 0.245 72 A C 0.462 178.100 177.584 0.090 0.000 1.072 72 A CA 0.820 52.877 52.037 0.034 0.000 0.761 72 A CB 0.145 19.074 19.000 -0.118 0.000 1.004 72 A HN 1.909 nan 8.150 nan 0.000 0.499 73 A N 1.788 124.731 122.820 0.206 0.000 2.567 73 A HA 0.534 4.854 4.320 -0.001 0.000 0.291 73 A C -0.990 176.610 177.584 0.026 0.000 1.048 73 A CA -0.621 51.498 52.037 0.137 0.000 0.661 73 A CB 0.243 19.256 19.000 0.022 0.000 1.288 73 A HN 1.957 nan 8.150 nan 0.000 0.424 74 L N 0.898 122.093 121.223 -0.046 0.000 2.410 74 L HA 0.474 4.814 4.340 -0.001 0.000 0.273 74 L C 1.110 177.914 176.870 -0.111 0.000 1.144 74 L CA 0.594 55.355 54.840 -0.131 0.000 0.863 74 L CB 0.503 42.491 42.059 -0.118 0.000 1.140 74 L HN 0.865 nan 8.230 nan 0.000 0.463 75 K N 3.890 124.213 120.400 -0.128 0.000 2.168 75 K HA 0.438 4.758 4.320 -0.001 0.000 0.201 75 K C -0.112 176.398 176.600 -0.151 0.000 1.049 75 K CA 0.692 56.910 56.287 -0.114 0.000 0.974 75 K CB 0.324 32.772 32.500 -0.087 0.000 0.792 75 K HN 0.782 nan 8.250 nan 0.000 0.463 76 A N 0.668 123.366 122.820 -0.203 0.000 2.566 76 A HA 0.524 4.844 4.320 -0.001 0.000 0.297 76 A C -1.500 175.814 177.584 -0.451 0.000 1.059 76 A CA -0.791 51.077 52.037 -0.283 0.000 0.691 76 A CB 1.187 20.007 19.000 -0.300 0.000 1.282 76 A HN 0.139 nan 8.150 nan 0.000 0.401 77 M N 2.102 121.369 119.600 -0.555 0.000 2.066 77 M HA 0.568 5.047 4.480 -0.001 0.000 0.340 77 M C 0.134 175.829 176.300 -1.007 0.000 1.053 77 M CA -0.106 54.569 55.300 -1.041 0.000 0.983 77 M CB 1.756 33.617 32.600 -1.232 0.000 1.520 77 M HN 0.878 nan 8.290 nan 0.000 0.428 78 A N 3.784 125.989 122.820 -1.024 0.000 2.317 78 A HA 0.872 5.192 4.320 -0.001 0.000 0.327 78 A C -1.242 175.919 177.584 -0.706 0.000 1.178 78 A CA -0.442 51.116 52.037 -0.797 0.000 0.817 78 A CB 0.457 18.847 19.000 -1.017 0.000 1.189 78 A HN 0.713 nan 8.150 nan 0.000 0.489 79 F N 1.040 120.790 119.950 -0.334 0.000 2.458 79 F HA 0.534 5.061 4.527 0.000 0.000 0.336 79 F C 0.760 176.337 175.800 -0.372 0.000 1.114 79 F CA -0.447 57.399 58.000 -0.257 0.000 0.987 79 F CB 1.767 40.612 39.000 -0.258 0.000 1.130 79 F HN 0.634 nan 8.300 nan 0.000 0.458 80 R N 2.583 122.905 120.500 -0.296 0.000 2.390 80 R HA 0.585 4.925 4.340 -0.001 0.000 0.291 80 R C -0.733 175.447 176.300 -0.199 0.000 1.070 80 R CA -0.489 55.219 56.100 -0.653 0.000 1.014 80 R CB 0.851 30.823 30.300 -0.545 0.000 1.007 80 R HN 0.643 nan 8.270 nan 0.000 0.466 81 V N 1.770 121.612 119.914 -0.121 0.000 3.096 81 V HA 0.413 4.533 4.120 -0.001 0.000 0.319 81 V C 1.219 177.395 176.094 0.136 0.000 1.082 81 V CA -0.742 61.586 62.300 0.048 0.000 1.022 81 V CB 1.770 33.650 31.823 0.095 0.000 1.103 81 V HN 0.906 nan 8.190 nan 0.000 0.455 82 R N 0.546 121.089 120.500 0.072 0.000 2.090 82 R HA 0.054 4.394 4.340 -0.001 0.000 0.228 82 R C 0.846 177.131 176.300 -0.024 0.000 1.110 82 R CA 1.590 57.738 56.100 0.079 0.000 0.973 82 R CB -0.047 30.255 30.300 0.003 0.000 0.869 82 R HN 1.047 nan 8.270 nan 0.000 0.440 83 T N -4.450 109.992 114.554 -0.188 0.000 2.896 83 T HA 0.376 4.726 4.350 -0.001 0.000 0.297 83 T C -2.397 172.033 174.700 -0.451 0.000 1.108 83 T CA -2.046 59.731 62.100 -0.538 0.000 1.004 83 T CB 2.213 70.902 68.868 -0.299 0.000 1.159 83 T HN -0.231 nan 8.240 nan 0.000 0.499 84 P HA -0.061 nan 4.420 nan 0.000 0.216 84 P C 1.043 178.319 177.300 -0.041 0.000 1.150 84 P CA 1.103 64.123 63.100 -0.135 0.000 0.843 84 P CB 0.031 31.675 31.700 -0.094 0.000 0.787 85 E N -0.653 119.496 120.200 -0.086 0.000 2.265 85 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 85 E C 1.566 178.153 176.600 -0.021 0.000 0.996 85 E CA 0.873 57.249 56.400 -0.040 0.000 0.832 85 E CB -0.849 28.818 29.700 -0.055 0.000 0.756 85 E HN 0.350 nan 8.360 nan 0.000 0.491 86 D N -0.385 119.997 120.400 -0.030 0.000 2.269 86 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 86 D C 1.670 177.982 176.300 0.020 0.000 0.963 86 D CA 0.535 54.522 54.000 -0.020 0.000 0.864 86 D CB 0.330 41.112 40.800 -0.029 0.000 0.936 86 D HN 0.102 nan 8.370 nan 0.000 0.505 87 V N 1.517 121.480 119.914 0.081 0.000 2.358 87 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 87 V C 1.993 178.150 176.094 0.105 0.000 1.047 87 V CA 1.475 63.858 62.300 0.139 0.000 1.035 87 V CB -0.327 31.620 31.823 0.206 0.000 0.658 87 V HN 0.024 nan 8.190 nan 0.000 0.452 88 D N 0.262 120.708 120.400 0.077 0.000 2.123 88 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 88 D C 2.248 178.582 176.300 0.056 0.000 0.992 88 D CA 1.303 55.343 54.000 0.067 0.000 0.833 88 D CB -0.182 40.646 40.800 0.047 0.000 0.954 88 D HN 0.414 nan 8.370 nan 0.000 0.455 89 K N 0.537 120.952 120.400 0.025 0.000 2.057 89 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 89 K C 2.127 178.736 176.600 0.015 0.000 1.049 89 K CA 1.227 57.519 56.287 0.009 0.000 0.931 89 K CB -0.097 32.382 32.500 -0.036 0.000 0.714 89 K HN 0.027 nan 8.250 nan 0.000 0.440 90 A N 1.237 124.035 122.820 -0.036 0.000 1.933 90 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 90 A C 2.064 179.767 177.584 0.197 0.000 1.175 90 A CA 1.668 53.673 52.037 -0.053 0.000 0.628 90 A CB -0.433 18.374 19.000 -0.323 0.000 0.814 90 A HN 0.396 nan 8.150 nan 0.000 0.444 91 E N -0.179 120.119 120.200 0.164 0.000 2.031 91 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 91 E C 2.187 178.894 176.600 0.178 0.000 0.994 91 E CA 1.103 57.616 56.400 0.190 0.000 0.800 91 E CB -0.264 29.524 29.700 0.146 0.000 0.752 91 E HN 0.537 nan 8.360 nan 0.000 0.447 92 A N 0.105 123.004 122.820 0.131 0.000 1.902 92 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 92 A C 2.038 179.679 177.584 0.095 0.000 1.181 92 A CA 1.500 53.594 52.037 0.095 0.000 0.623 92 A CB -0.925 18.116 19.000 0.069 0.000 0.818 92 A HN 0.556 nan 8.150 nan 0.000 0.443 93 Y N -1.179 119.106 120.300 -0.026 0.000 2.114 93 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 93 Y C 2.215 178.011 175.900 -0.173 0.000 1.143 93 Y CA 2.248 60.267 58.100 -0.134 0.000 1.135 93 Y CB -0.381 37.938 38.460 -0.235 0.000 0.980 93 Y HN 0.387 nan 8.280 nan 0.000 0.499 94 Y N -0.200 120.217 120.300 0.194 0.000 2.314 94 Y HA -0.209 4.341 4.550 0.000 0.000 0.293 94 Y C 2.512 178.440 175.900 0.047 0.000 1.129 94 Y CA 1.257 59.437 58.100 0.132 0.000 1.201 94 Y CB -0.338 38.231 38.460 0.183 0.000 0.999 94 Y HN 0.153 nan 8.280 nan 0.000 0.541 95 Q N 0.339 120.240 119.800 0.168 0.000 2.084 95 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 95 Q C 2.133 178.142 176.000 0.014 0.000 0.978 95 Q CA 1.585 57.441 55.803 0.087 0.000 0.844 95 Q CB -0.329 28.456 28.738 0.077 0.000 0.898 95 Q HN 0.621 nan 8.270 nan 0.000 0.426 96 E N 0.436 120.611 120.200 -0.043 0.000 2.110 96 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 96 E C 1.882 178.405 176.600 -0.128 0.000 0.988 96 E CA 0.420 56.759 56.400 -0.102 0.000 0.804 96 E CB 0.012 29.614 29.700 -0.164 0.000 0.745 96 E HN 0.272 nan 8.360 nan 0.000 0.458 97 L N -0.401 120.727 121.223 -0.158 0.000 2.551 97 L HA 0.038 4.377 4.340 -0.001 0.000 0.228 97 L C 1.439 178.279 176.870 -0.050 0.000 1.153 97 L CA 0.583 55.344 54.840 -0.131 0.000 0.851 97 L CB -0.149 41.815 42.059 -0.157 0.000 0.959 97 L HN 0.451 nan 8.230 nan 0.000 0.451 98 G N -0.808 107.984 108.800 -0.015 0.000 2.137 98 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.237 98 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.237 98 G C 0.149 175.065 174.900 0.026 0.000 1.002 98 G CA -0.037 45.064 45.100 0.001 0.000 0.702 98 G HN 0.327 nan 8.290 nan 0.000 0.515 99 C N 0.201 119.546 119.300 0.075 0.000 2.405 99 C HA 0.648 5.108 4.460 -0.001 0.000 0.365 99 C C 1.298 176.340 174.990 0.087 0.000 1.233 99 C CA -0.894 58.181 59.018 0.095 0.000 2.230 99 C CB 1.018 28.878 27.740 0.200 0.000 2.443 99 C HN 0.635 nan 8.230 nan 0.000 0.556 100 R N 1.677 122.208 120.500 0.053 0.000 2.449 100 R HA 0.335 4.675 4.340 -0.001 0.000 0.296 100 R C 0.178 176.516 176.300 0.064 0.000 1.047 100 R CA 0.554 56.684 56.100 0.050 0.000 1.018 100 R CB 0.426 30.741 30.300 0.026 0.000 0.962 100 R HN 0.985 nan 8.270 nan 0.000 0.428 101 T N 0.432 115.038 114.554 0.086 0.000 2.916 101 T HA 0.413 4.763 4.350 -0.001 0.000 0.292 101 T C -0.733 174.044 174.700 0.129 0.000 1.055 101 T CA -0.936 61.228 62.100 0.107 0.000 1.009 101 T CB 2.046 71.000 68.868 0.143 0.000 1.118 101 T HN 0.661 nan 8.240 nan 0.000 0.497 102 E N 0.554 120.863 120.200 0.182 0.000 2.263 102 E HA 0.526 4.876 4.350 -0.001 0.000 0.268 102 E C -1.283 175.546 176.600 0.383 0.000 0.884 102 E CA -0.848 55.709 56.400 0.261 0.000 0.766 102 E CB 1.777 31.669 29.700 0.320 0.000 1.196 102 E HN 0.606 nan 8.360 nan 0.000 0.416 103 R N 3.053 123.704 120.500 0.252 0.000 2.445 103 R HA 0.464 4.804 4.340 -0.001 0.000 0.308 103 R C -1.180 175.148 176.300 0.046 0.000 0.961 103 R CA -0.422 55.805 56.100 0.213 0.000 0.862 103 R CB 1.063 31.453 30.300 0.150 0.000 1.144 103 R HN 0.458 nan 8.270 nan 0.000 0.447 104 R N 4.020 124.497 120.500 -0.040 0.000 2.473 104 R HA 0.246 4.586 4.340 -0.001 0.000 0.303 104 R C 0.202 176.454 176.300 -0.080 0.000 1.002 104 R CA -0.874 55.084 56.100 -0.238 0.000 0.884 104 R CB 1.606 31.450 30.300 -0.761 0.000 1.173 104 R HN 0.495 nan 8.270 nan 0.000 0.464 105 K N 0.855 121.229 120.400 -0.042 0.000 2.209 105 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 105 K C 0.131 176.729 176.600 -0.004 0.000 1.048 105 K CA 1.367 57.658 56.287 0.005 0.000 0.940 105 K CB 0.324 32.826 32.500 0.005 0.000 0.729 105 K HN 0.532 nan 8.250 nan 0.000 0.451 106 D N -0.098 120.270 120.400 -0.054 0.000 2.501 106 D HA 0.163 4.803 4.640 -0.001 0.000 0.226 106 D C 0.417 176.670 176.300 -0.078 0.000 1.198 106 D CA 0.197 54.163 54.000 -0.057 0.000 0.830 106 D CB 0.636 41.395 40.800 -0.068 0.000 1.014 106 D HN 0.215 nan 8.370 nan 0.000 0.496 107 G N 0.344 109.098 108.800 -0.076 0.000 2.781 107 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.683 107 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.683 107 G C 0.152 174.972 174.900 -0.133 0.000 1.390 107 G CA -0.744 44.345 45.100 -0.019 0.000 0.850 107 G HN 0.193 nan 8.290 nan 0.000 0.557 108 F N 0.022 119.997 119.950 0.041 0.000 2.656 108 F HA 0.380 4.906 4.527 -0.001 0.000 0.291 108 F C 1.694 177.515 175.800 0.035 0.000 1.122 108 F CA 0.979 59.005 58.000 0.043 0.000 1.427 108 F CB 0.573 39.612 39.000 0.065 0.000 1.125 108 F HN 0.689 nan 8.300 nan 0.000 0.583 109 V N -2.675 117.366 119.914 0.212 0.000 3.040 109 V HA 0.468 4.588 4.120 -0.001 0.000 0.312 109 V C -0.464 175.658 176.094 0.047 0.000 1.115 109 V CA -1.830 60.563 62.300 0.155 0.000 0.998 109 V CB 1.580 33.479 31.823 0.127 0.000 1.042 109 V HN -0.121 nan 8.190 nan 0.000 0.433 110 K N 1.213 121.600 120.400 -0.022 0.000 2.436 110 K HA 0.469 4.789 4.320 -0.001 0.000 0.275 110 K C 1.178 177.463 176.600 -0.525 0.000 0.999 110 K CA 0.869 56.906 56.287 -0.416 0.000 0.980 110 K CB 0.503 32.502 32.500 -0.835 0.000 0.919 110 K HN 1.675 nan 8.250 nan 0.000 0.484 111 G N 1.647 110.069 108.800 -0.630 0.000 2.162 111 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 111 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 111 G C -0.015 174.667 174.900 -0.364 0.000 0.976 111 G CA -0.213 44.464 45.100 -0.704 0.000 0.655 111 G HN 0.422 nan 8.290 nan 0.000 0.533 112 I N 0.982 121.394 120.570 -0.263 0.000 2.433 112 I HA 0.570 4.740 4.170 -0.001 0.000 0.292 112 I C 1.302 177.364 176.117 -0.091 0.000 1.001 112 I CA -0.065 61.091 61.300 -0.241 0.000 1.119 112 I CB 1.008 38.830 38.000 -0.296 0.000 1.289 112 I HN 0.097 nan 8.210 nan 0.000 0.438 113 G N 4.026 112.819 108.800 -0.011 0.000 2.873 113 G HA2 0.008 3.967 3.960 -0.001 0.000 0.170 113 G HA3 0.008 3.967 3.960 -0.001 0.000 0.170 113 G C -0.361 174.612 174.900 0.122 0.000 1.608 113 G CA -0.077 45.055 45.100 0.053 0.000 1.084 113 G HN 0.583 nan 8.290 nan 0.000 0.563 114 D N 0.667 121.165 120.400 0.163 0.000 2.472 114 D HA 0.420 5.059 4.640 -0.001 0.000 0.248 114 D C 0.037 176.509 176.300 0.286 0.000 1.174 114 D CA 0.658 54.768 54.000 0.184 0.000 0.883 114 D CB 0.388 41.294 40.800 0.177 0.000 1.149 114 D HN 0.522 nan 8.370 nan 0.000 0.488 115 A N 3.721 126.727 122.820 0.309 0.000 2.449 115 A HA 0.599 4.918 4.320 -0.001 0.000 0.302 115 A C -1.612 176.288 177.584 0.527 0.000 1.048 115 A CA -0.841 51.474 52.037 0.463 0.000 0.708 115 A CB 1.393 20.729 19.000 0.559 0.000 1.274 115 A HN 0.553 nan 8.150 nan 0.000 0.410 116 L N 1.915 123.416 121.223 0.465 0.000 2.325 116 L HA 0.683 5.023 4.340 -0.001 0.000 0.281 116 L C -0.132 176.899 176.870 0.268 0.000 1.004 116 L CA -0.102 54.977 54.840 0.400 0.000 0.823 116 L CB 1.244 43.512 42.059 0.348 0.000 1.236 116 L HN 0.777 nan 8.230 nan 0.000 0.415 117 R N 3.773 124.336 120.500 0.105 0.000 2.604 117 R HA 0.850 5.190 4.340 -0.001 0.000 0.287 117 R C -1.261 175.031 176.300 -0.014 0.000 0.970 117 R CA -0.829 55.192 56.100 -0.132 0.000 0.946 117 R CB 2.206 32.143 30.300 -0.605 0.000 1.127 117 R HN 0.567 nan 8.270 nan 0.000 0.473 118 V N -1.416 118.469 119.914 -0.049 0.000 2.971 118 V HA 0.445 4.565 4.120 -0.001 0.000 0.309 118 V C -0.795 175.251 176.094 -0.081 0.000 1.130 118 V CA -1.077 61.178 62.300 -0.075 0.000 0.964 118 V CB 2.215 33.874 31.823 -0.273 0.000 1.029 118 V HN 0.732 nan 8.190 nan 0.000 0.427 119 E N 3.593 123.759 120.200 -0.058 0.000 2.001 119 E HA 0.284 4.634 4.350 -0.001 0.000 0.279 119 E C -0.603 175.961 176.600 -0.061 0.000 1.045 119 E CA -0.435 55.925 56.400 -0.067 0.000 0.833 119 E CB 0.758 30.424 29.700 -0.057 0.000 1.077 119 E HN 0.920 nan 8.360 nan 0.000 0.397 120 D N 3.286 123.626 120.400 -0.100 0.000 2.398 120 D HA 0.049 4.689 4.640 -0.001 0.000 0.247 120 D C -1.711 174.512 176.300 -0.128 0.000 1.227 120 D CA -2.001 51.962 54.000 -0.061 0.000 0.980 120 D CB 0.502 41.219 40.800 -0.138 0.000 1.106 120 D HN 0.028 nan 8.370 nan 0.000 0.493 121 P HA -0.009 nan 4.420 nan 0.000 0.223 121 P C 0.918 178.069 177.300 -0.248 0.000 1.144 121 P CA 1.044 63.959 63.100 -0.310 0.000 0.783 121 P CB 0.062 31.443 31.700 -0.532 0.000 0.771 122 L N -3.020 118.078 121.223 -0.208 0.000 2.607 122 L HA 0.357 4.697 4.340 -0.001 0.000 0.228 122 L C 1.404 178.240 176.870 -0.056 0.000 1.123 122 L CA 0.500 55.325 54.840 -0.024 0.000 0.890 122 L CB -0.600 41.559 42.059 0.167 0.000 1.103 122 L HN 0.089 nan 8.230 nan 0.000 0.468 123 G N -0.135 108.584 108.800 -0.136 0.000 2.157 123 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 123 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 123 G C 0.003 174.689 174.900 -0.357 0.000 0.982 123 G CA -0.504 44.443 45.100 -0.256 0.000 0.650 123 G HN 0.165 nan 8.290 nan 0.000 0.527 124 F N 1.922 121.750 119.950 -0.204 0.000 2.394 124 F HA 0.510 5.036 4.527 -0.001 0.000 0.340 124 F C -1.590 174.103 175.800 -0.179 0.000 1.105 124 F CA -2.333 55.550 58.000 -0.194 0.000 1.124 124 F CB 1.653 40.519 39.000 -0.223 0.000 1.145 124 F HN -0.150 nan 8.300 nan 0.000 0.505 125 P HA 0.050 nan 4.420 nan 0.000 0.273 125 P C -1.260 176.100 177.300 0.101 0.000 1.428 125 P CA 0.057 63.156 63.100 -0.002 0.000 0.995 125 P CB -0.056 31.597 31.700 -0.078 0.000 1.286 126 Y N 1.539 121.762 120.300 -0.127 0.000 2.334 126 Y HA 0.385 4.934 4.550 -0.001 0.000 0.328 126 Y C 1.033 176.738 175.900 -0.325 0.000 1.130 126 Y CA -1.379 56.592 58.100 -0.215 0.000 1.163 126 Y CB 1.301 39.695 38.460 -0.110 0.000 1.207 126 Y HN 0.385 nan 8.280 nan 0.000 0.471 127 E N 2.795 122.782 120.200 -0.357 0.000 2.212 127 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 127 E C -1.950 174.405 176.600 -0.408 0.000 0.902 127 E CA -0.551 55.688 56.400 -0.270 0.000 0.779 127 E CB 1.059 30.634 29.700 -0.207 0.000 1.172 127 E HN 0.402 nan 8.360 nan 0.000 0.409 128 F N 4.430 124.502 119.950 0.204 0.000 2.518 128 F HA 0.511 5.038 4.527 0.000 0.000 0.323 128 F C -0.511 175.476 175.800 0.312 0.000 1.129 128 F CA -0.789 57.339 58.000 0.213 0.000 0.920 128 F CB 1.188 40.288 39.000 0.167 0.000 1.160 128 F HN 0.387 nan 8.300 nan 0.000 0.440 129 F N 1.284 121.424 119.950 0.318 0.000 2.668 129 F HA 0.624 5.152 4.527 0.000 0.000 0.309 129 F C -0.971 175.007 175.800 0.297 0.000 1.117 129 F CA -1.175 56.995 58.000 0.283 0.000 0.951 129 F CB 1.297 40.438 39.000 0.235 0.000 1.323 129 F HN 0.386 nan 8.300 nan 0.000 0.451 130 F N 0.709 120.809 119.950 0.249 0.000 2.537 130 F HA 0.434 4.961 4.527 -0.000 0.000 0.275 130 F C 0.690 176.717 175.800 0.377 0.000 0.947 130 F CA 0.390 58.477 58.000 0.147 0.000 1.238 130 F CB 0.154 39.218 39.000 0.108 0.000 1.071 130 F HN 0.353 nan 8.300 nan 0.000 0.749 131 E N 2.258 122.666 120.200 0.347 0.000 2.366 131 E HA 0.198 4.547 4.350 -0.001 0.000 0.266 131 E C -0.420 176.250 176.600 0.117 0.000 1.015 131 E CA 0.366 56.856 56.400 0.151 0.000 0.906 131 E CB 0.710 30.547 29.700 0.227 0.000 0.979 131 E HN 0.174 nan 8.360 nan 0.000 0.443 132 T N 1.513 116.077 114.554 0.017 0.000 2.982 132 T HA 0.206 4.556 4.350 -0.001 0.000 0.321 132 T C -0.807 173.927 174.700 0.057 0.000 1.229 132 T CA -0.642 61.445 62.100 -0.021 0.000 1.044 132 T CB 1.112 69.959 68.868 -0.036 0.000 1.184 132 T HN 0.237 nan 8.240 nan 0.000 0.477 133 T N 4.707 119.261 114.554 -0.000 0.000 2.817 133 T HA 0.212 4.561 4.350 -0.001 0.000 0.295 133 T C 0.289 175.126 174.700 0.228 0.000 0.958 133 T CA 0.105 62.245 62.100 0.066 0.000 1.157 133 T CB -0.333 68.527 68.868 -0.014 0.000 0.898 133 T HN 0.518 nan 8.240 nan 0.000 0.536 134 H N 1.116 120.225 119.070 0.064 0.000 2.707 134 H HA 0.408 4.964 4.556 -0.001 0.000 0.359 134 H C 0.631 176.015 175.328 0.094 0.000 1.113 134 H CA -0.802 55.320 56.048 0.122 0.000 1.422 134 H CB 0.806 30.669 29.762 0.168 0.000 1.443 134 H HN 0.449 nan 8.280 nan 0.000 0.591 135 V N -0.349 119.674 119.914 0.181 0.000 3.156 135 V HA 0.283 4.403 4.120 -0.001 0.000 0.311 135 V C -0.031 176.106 176.094 0.071 0.000 1.208 135 V CA -1.261 61.096 62.300 0.094 0.000 1.063 135 V CB 1.861 33.694 31.823 0.017 0.000 1.098 135 V HN 0.802 nan 8.190 nan 0.000 0.452 136 E N 1.500 121.716 120.200 0.028 0.000 2.351 136 E HA 0.105 4.455 4.350 -0.001 0.000 0.266 136 E C -0.047 176.537 176.600 -0.027 0.000 1.031 136 E CA -0.378 56.025 56.400 0.005 0.000 0.911 136 E CB 0.531 30.223 29.700 -0.014 0.000 0.986 136 E HN 0.616 nan 8.360 nan 0.000 0.446 137 R N 5.792 126.285 120.500 -0.012 0.000 2.291 137 R HA 0.066 4.405 4.340 -0.001 0.000 0.333 137 R C 0.448 176.696 176.300 -0.086 0.000 1.082 137 R CA -0.151 55.925 56.100 -0.040 0.000 0.948 137 R CB 0.206 30.478 30.300 -0.046 0.000 1.009 137 R HN 0.705 nan 8.270 nan 0.000 0.460 138 L N 5.251 126.307 121.223 -0.278 0.000 2.660 138 L HA -0.021 4.319 4.340 -0.001 0.000 0.238 138 L C 1.910 178.159 176.870 -1.036 0.000 1.161 138 L CA -0.117 54.387 54.840 -0.561 0.000 0.937 138 L CB -0.649 41.000 42.059 -0.683 0.000 1.122 138 L HN 0.664 nan 8.230 nan 0.000 0.435 139 H N -0.238 118.363 119.070 -0.782 0.000 2.489 139 H HA -0.097 4.458 4.556 -0.001 0.000 0.293 139 H C 1.316 176.303 175.328 -0.568 0.000 1.066 139 H CA 1.022 56.650 56.048 -0.700 0.000 1.305 139 H CB -0.083 29.549 29.762 -0.216 0.000 1.386 139 H HN 0.434 nan 8.280 nan 0.000 0.551 140 M N 0.755 119.799 119.600 -0.926 0.000 2.589 140 M HA 0.228 4.708 4.480 -0.001 0.000 0.344 140 M C 0.032 176.041 176.300 -0.485 0.000 1.168 140 M CA -0.203 54.645 55.300 -0.755 0.000 0.956 140 M CB 0.949 33.235 32.600 -0.522 0.000 1.370 140 M HN -0.116 nan 8.290 nan 0.000 0.518 141 R N 0.519 120.767 120.500 -0.421 0.000 4.138 141 R HA 0.115 4.455 4.340 -0.001 0.000 0.206 141 R C 0.001 176.423 176.300 0.204 0.000 1.667 141 R CA 0.043 56.096 56.100 -0.078 0.000 1.481 141 R CB -0.888 29.359 30.300 -0.088 0.000 1.388 141 R HN 0.380 nan 8.270 nan 0.000 0.776 142 Y N 0.605 121.065 120.300 0.268 0.000 2.497 142 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 142 Y C 1.944 177.962 175.900 0.196 0.000 1.137 142 Y CA 1.137 59.374 58.100 0.228 0.000 1.285 142 Y CB -0.012 38.479 38.460 0.053 0.000 0.991 142 Y HN 0.386 nan 8.280 nan 0.000 0.556 143 D N -0.159 120.409 120.400 0.280 0.000 2.310 143 D HA -0.142 4.498 4.640 -0.001 0.000 0.212 143 D C 1.406 177.827 176.300 0.202 0.000 0.965 143 D CA 1.062 55.181 54.000 0.198 0.000 0.879 143 D CB -0.415 40.468 40.800 0.138 0.000 0.921 143 D HN 0.392 nan 8.370 nan 0.000 0.510 144 L N -1.363 120.022 121.223 0.271 0.000 2.556 144 L HA 0.159 4.499 4.340 -0.001 0.000 0.226 144 L C 0.457 177.492 176.870 0.274 0.000 1.089 144 L CA -0.564 54.449 54.840 0.287 0.000 0.864 144 L CB -0.201 42.081 42.059 0.372 0.000 1.067 144 L HN -0.116 nan 8.230 nan 0.000 0.477 145 Y N 2.875 123.238 120.300 0.105 0.000 2.632 145 Y HA -0.001 4.549 4.550 0.000 0.000 0.329 145 Y C 1.035 176.895 175.900 -0.066 0.000 1.174 145 Y CA -0.636 57.375 58.100 -0.148 0.000 1.469 145 Y CB 0.503 38.900 38.460 -0.105 0.000 1.242 145 Y HN 0.086 nan 8.280 nan 0.000 0.540 146 S N 3.736 119.179 115.700 -0.429 0.000 2.654 146 S HA 0.608 5.078 4.470 -0.001 0.000 0.283 146 S C 0.987 175.380 174.600 -0.345 0.000 1.180 146 S CA -0.531 57.501 58.200 -0.281 0.000 1.021 146 S CB 1.668 64.715 63.200 -0.255 0.000 1.018 146 S HN 0.915 nan 8.310 nan 0.000 0.532 147 A N 1.435 124.177 122.820 -0.130 0.000 2.131 147 A HA 0.211 4.531 4.320 -0.001 0.000 0.220 147 A C 1.601 179.138 177.584 -0.078 0.000 1.158 147 A CA 1.178 53.193 52.037 -0.036 0.000 0.665 147 A CB -1.117 17.889 19.000 0.009 0.000 0.795 147 A HN 1.255 nan 8.150 nan 0.000 0.460 148 G N -0.633 108.061 108.800 -0.177 0.000 4.044 148 G HA2 0.385 4.345 3.960 -0.001 0.000 0.297 148 G HA3 0.385 4.345 3.960 -0.001 0.000 0.297 148 G C -0.109 174.630 174.900 -0.269 0.000 1.101 148 G CA -0.105 44.892 45.100 -0.172 0.000 0.884 148 G HN 0.354 nan 8.290 nan 0.000 0.538 149 E N 1.105 121.026 120.200 -0.466 0.000 2.480 149 E HA 0.140 4.490 4.350 -0.001 0.000 0.258 149 E C 0.254 176.661 176.600 -0.320 0.000 0.984 149 E CA 0.017 56.081 56.400 -0.559 0.000 0.930 149 E CB 0.255 29.220 29.700 -1.225 0.000 0.936 149 E HN 0.194 nan 8.360 nan 0.000 0.466 150 L N 5.778 126.878 121.223 -0.205 0.000 2.281 150 L HA 0.149 4.488 4.340 -0.001 0.000 0.285 150 L C 1.207 178.100 176.870 0.038 0.000 1.074 150 L CA -0.563 54.230 54.840 -0.078 0.000 0.817 150 L CB 0.820 42.787 42.059 -0.153 0.000 1.168 150 L HN 0.614 nan 8.230 nan 0.000 0.434 151 V N 0.679 120.627 119.914 0.057 0.000 3.085 151 V HA 0.293 4.413 4.120 -0.001 0.000 0.245 151 V C 0.821 177.023 176.094 0.180 0.000 1.114 151 V CA 0.178 62.550 62.300 0.120 0.000 1.108 151 V CB -0.098 31.653 31.823 -0.121 0.000 0.798 151 V HN 0.814 nan 8.190 nan 0.000 0.471 152 R N -0.032 120.579 120.500 0.185 0.000 2.707 152 R HA 0.593 4.932 4.340 -0.001 0.000 0.272 152 R C -1.787 174.609 176.300 0.159 0.000 1.011 152 R CA -0.894 55.300 56.100 0.156 0.000 0.893 152 R CB 2.410 32.770 30.300 0.100 0.000 1.233 152 R HN 0.242 nan 8.270 nan 0.000 0.464 153 L N 1.477 122.709 121.223 0.015 0.000 2.319 153 L HA 0.163 4.503 4.340 -0.001 0.000 0.280 153 L C 0.276 176.949 176.870 -0.328 0.000 1.099 153 L CA 0.776 55.410 54.840 -0.342 0.000 0.828 153 L CB 0.950 42.796 42.059 -0.356 0.000 1.150 153 L HN 0.746 nan 8.230 nan 0.000 0.442 154 D N 2.072 122.204 120.400 -0.446 0.000 2.490 154 D HA 0.092 4.731 4.640 -0.001 0.000 0.244 154 D C -0.198 175.826 176.300 -0.460 0.000 0.979 154 D CA 0.956 54.746 54.000 -0.349 0.000 0.924 154 D CB 0.320 40.961 40.800 -0.265 0.000 1.075 154 D HN 0.761 nan 8.370 nan 0.000 0.488 155 H N -3.028 115.623 119.070 -0.698 0.000 2.932 155 H HA 0.281 4.837 4.556 -0.000 0.000 0.307 155 H C -1.461 173.424 175.328 -0.739 0.000 1.391 155 H CA -0.873 54.697 56.048 -0.796 0.000 1.130 155 H CB -0.052 29.184 29.762 -0.877 0.000 1.836 155 H HN -0.101 nan 8.280 nan 0.000 0.522 156 F N 0.338 120.210 119.950 -0.131 0.000 2.541 156 F HA 0.451 4.978 4.527 -0.001 0.000 0.331 156 F C 0.570 176.291 175.800 -0.132 0.000 1.057 156 F CA -0.907 56.984 58.000 -0.183 0.000 0.975 156 F CB 1.269 40.132 39.000 -0.228 0.000 1.246 156 F HN 0.507 nan 8.300 nan 0.000 0.484 157 N N 1.034 119.659 118.700 -0.124 0.000 2.371 157 N HA 0.242 4.982 4.740 -0.001 0.000 0.291 157 N C -1.827 173.545 175.510 -0.231 0.000 1.053 157 N CA -0.439 52.430 53.050 -0.301 0.000 0.870 157 N CB 1.855 39.901 38.487 -0.736 0.000 1.503 157 N HN 0.707 nan 8.380 nan 0.000 0.485 158 Q N 1.379 121.035 119.800 -0.240 0.000 2.312 158 Q HA 0.471 4.810 4.340 -0.001 0.000 0.263 158 Q C -0.510 175.449 176.000 -0.069 0.000 0.995 158 Q CA -0.950 54.715 55.803 -0.229 0.000 0.853 158 Q CB 2.701 31.025 28.738 -0.689 0.000 1.300 158 Q HN 0.290 nan 8.270 nan 0.000 0.448 159 V N 1.984 121.980 119.914 0.136 0.000 2.432 159 V HA 0.437 4.557 4.120 -0.001 0.000 0.275 159 V C 0.053 176.275 176.094 0.214 0.000 1.043 159 V CA -0.132 62.245 62.300 0.129 0.000 0.925 159 V CB 1.255 33.145 31.823 0.111 0.000 0.985 159 V HN 0.769 nan 8.190 nan 0.000 0.466 160 T N 6.366 120.990 114.554 0.116 0.000 2.956 160 T HA 0.459 4.809 4.350 -0.001 0.000 0.312 160 T C -2.071 172.657 174.700 0.046 0.000 1.151 160 T CA -1.329 60.844 62.100 0.121 0.000 1.024 160 T CB 2.378 71.338 68.868 0.152 0.000 1.140 160 T HN 0.446 nan 8.240 nan 0.000 0.473 161 P HA 0.065 nan 4.420 nan 0.000 0.221 161 P C 0.047 177.340 177.300 -0.012 0.000 1.150 161 P CA 0.920 64.021 63.100 0.002 0.000 0.800 161 P CB 0.274 31.969 31.700 -0.008 0.000 0.787 162 D N -0.358 120.037 120.400 -0.008 0.000 2.408 162 D HA 0.138 4.778 4.640 -0.001 0.000 0.261 162 D C 1.122 177.415 176.300 -0.011 0.000 1.190 162 D CA -0.596 53.393 54.000 -0.018 0.000 0.910 162 D CB 1.221 42.012 40.800 -0.015 0.000 1.097 162 D HN -0.302 nan 8.370 nan 0.000 0.522 163 V N 4.828 124.726 119.914 -0.026 0.000 2.307 163 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 163 V C -0.823 175.270 176.094 -0.002 0.000 1.045 163 V CA 1.316 63.604 62.300 -0.020 0.000 1.024 163 V CB -1.129 30.675 31.823 -0.031 0.000 0.651 163 V HN 0.467 nan 8.190 nan 0.000 0.449 164 P HA -0.183 nan 4.420 nan 0.000 0.216 164 P C 1.733 179.049 177.300 0.026 0.000 1.150 164 P CA 1.470 64.578 63.100 0.013 0.000 0.837 164 P CB -0.096 31.608 31.700 0.006 0.000 0.786 165 R N -0.215 120.297 120.500 0.021 0.000 2.073 165 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 165 R C 2.356 178.700 176.300 0.073 0.000 1.134 165 R CA 2.032 58.151 56.100 0.032 0.000 0.952 165 R CB -1.259 29.048 30.300 0.011 0.000 0.850 165 R HN 0.155 nan 8.270 nan 0.000 0.433 166 G N 0.588 109.432 108.800 0.074 0.000 2.408 166 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 166 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 166 G C 1.513 176.487 174.900 0.124 0.000 1.150 166 G CA 0.589 45.773 45.100 0.141 0.000 0.776 166 G HN 0.329 nan 8.290 nan 0.000 0.542 167 R N 0.428 120.959 120.500 0.051 0.000 2.091 167 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 167 R C 2.464 178.786 176.300 0.038 0.000 1.136 167 R CA 1.621 57.735 56.100 0.023 0.000 0.959 167 R CB -0.254 30.061 30.300 0.026 0.000 0.856 167 R HN 0.217 nan 8.270 nan 0.000 0.437 168 K N 0.077 120.517 120.400 0.067 0.000 2.026 168 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 168 K C 2.077 178.737 176.600 0.100 0.000 1.048 168 K CA 1.647 57.977 56.287 0.071 0.000 0.929 168 K CB -0.560 31.980 32.500 0.068 0.000 0.713 168 K HN 0.262 nan 8.250 nan 0.000 0.439 169 Y N 1.749 122.061 120.300 0.019 0.000 2.081 169 Y HA -0.225 4.324 4.550 -0.001 0.000 0.280 169 Y C 1.968 177.908 175.900 0.066 0.000 1.163 169 Y CA 1.711 59.833 58.100 0.037 0.000 1.135 169 Y CB -0.636 37.837 38.460 0.023 0.000 0.970 169 Y HN 0.010 nan 8.280 nan 0.000 0.498 170 L N 0.105 121.112 121.223 -0.360 0.000 2.141 170 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 170 L C 2.441 179.261 176.870 -0.085 0.000 1.094 170 L CA 1.616 56.204 54.840 -0.420 0.000 0.763 170 L CB -0.534 41.268 42.059 -0.429 0.000 0.908 170 L HN 0.297 nan 8.230 nan 0.000 0.437 171 E N -0.021 120.163 120.200 -0.028 0.000 2.072 171 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 171 E C 1.665 178.269 176.600 0.007 0.000 0.985 171 E CA 1.146 57.557 56.400 0.018 0.000 0.801 171 E CB -0.017 29.698 29.700 0.025 0.000 0.750 171 E HN 0.434 nan 8.360 nan 0.000 0.452 172 D N 0.728 121.138 120.400 0.016 0.000 2.178 172 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 172 D C 1.818 178.135 176.300 0.028 0.000 0.980 172 D CA 0.677 54.709 54.000 0.054 0.000 0.842 172 D CB -0.053 40.819 40.800 0.119 0.000 0.948 172 D HN 0.153 nan 8.370 nan 0.000 0.472 173 L N -0.717 120.477 121.223 -0.047 0.000 2.465 173 L HA 0.023 4.363 4.340 -0.001 0.000 0.224 173 L C 1.455 178.219 176.870 -0.176 0.000 1.145 173 L CA 0.901 55.637 54.840 -0.174 0.000 0.834 173 L CB 0.066 42.051 42.059 -0.124 0.000 0.944 173 L HN 0.238 nan 8.230 nan 0.000 0.451 174 G N -1.292 107.441 108.800 -0.111 0.000 2.211 174 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.201 174 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.201 174 G C 0.158 174.905 174.900 -0.254 0.000 0.997 174 G CA -0.569 44.411 45.100 -0.201 0.000 0.652 174 G HN 0.134 nan 8.290 nan 0.000 0.500 175 F N 2.308 122.127 119.950 -0.218 0.000 2.471 175 F HA 0.556 5.082 4.527 -0.001 0.000 0.353 175 F C 1.388 177.078 175.800 -0.184 0.000 1.113 175 F CA 0.018 57.884 58.000 -0.222 0.000 1.262 175 F CB 0.649 39.539 39.000 -0.184 0.000 1.146 175 F HN -0.092 nan 8.300 nan 0.000 0.578 176 R N 2.386 122.849 120.500 -0.062 0.000 2.480 176 R HA 0.448 4.787 4.340 -0.001 0.000 0.306 176 R C -1.339 175.034 176.300 0.123 0.000 0.958 176 R CA -0.975 55.119 56.100 -0.010 0.000 0.861 176 R CB 1.591 31.843 30.300 -0.080 0.000 1.171 176 R HN 0.344 nan 8.270 nan 0.000 0.445 177 V N 2.983 122.974 119.914 0.128 0.000 2.585 177 V HA -0.027 4.092 4.120 -0.001 0.000 0.296 177 V C 1.627 177.833 176.094 0.187 0.000 1.035 177 V CA 0.641 63.039 62.300 0.164 0.000 1.084 177 V CB 1.038 32.942 31.823 0.134 0.000 0.953 177 V HN 0.976 nan 8.190 nan 0.000 0.483 178 T N 1.193 115.878 114.554 0.217 0.000 3.056 178 T HA 0.291 4.641 4.350 -0.001 0.000 0.241 178 T C 0.375 175.177 174.700 0.170 0.000 1.006 178 T CA -0.064 62.148 62.100 0.186 0.000 1.115 178 T CB 0.425 69.382 68.868 0.149 0.000 0.939 178 T HN 0.646 nan 8.240 nan 0.000 0.462 179 E N 1.312 121.624 120.200 0.188 0.000 2.408 179 E HA 0.542 4.892 4.350 -0.001 0.000 0.275 179 E C -1.790 175.010 176.600 0.335 0.000 0.935 179 E CA -0.878 55.623 56.400 0.169 0.000 0.775 179 E CB 2.216 31.875 29.700 -0.068 0.000 1.277 179 E HN 0.493 nan 8.360 nan 0.000 0.455 180 D N 0.051 120.655 120.400 0.339 0.000 2.615 180 D HA 0.468 5.107 4.640 -0.001 0.000 0.267 180 D C -0.893 175.661 176.300 0.423 0.000 1.236 180 D CA -0.620 53.647 54.000 0.446 0.000 0.839 180 D CB 0.812 41.798 40.800 0.310 0.000 1.380 180 D HN 0.328 nan 8.370 nan 0.000 0.433 181 I N 0.254 121.089 120.570 0.442 0.000 2.436 181 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 181 I C -0.234 176.117 176.117 0.390 0.000 1.010 181 I CA -0.499 61.031 61.300 0.384 0.000 1.098 181 I CB 1.608 39.812 38.000 0.340 0.000 1.266 181 I HN 0.183 nan 8.210 nan 0.000 0.434 182 Q N 3.915 123.928 119.800 0.355 0.000 2.544 182 Q HA 0.418 4.758 4.340 -0.001 0.000 0.291 182 Q C -1.568 174.649 176.000 0.362 0.000 1.068 182 Q CA -1.009 55.013 55.803 0.365 0.000 0.785 182 Q CB 2.874 31.753 28.738 0.234 0.000 1.481 182 Q HN 0.666 nan 8.270 nan 0.000 0.430 183 D N -1.124 119.511 120.400 0.391 0.000 2.592 183 D HA 0.108 4.748 4.640 -0.001 0.000 0.259 183 D C 0.015 176.463 176.300 0.247 0.000 1.144 183 D CA -0.493 53.707 54.000 0.334 0.000 1.080 183 D CB 0.318 41.361 40.800 0.405 0.000 1.225 183 D HN 0.536 nan 8.370 nan 0.000 0.619 184 D N -1.771 118.769 120.400 0.233 0.000 2.328 184 D HA -0.031 4.609 4.640 -0.001 0.000 0.226 184 D C 0.255 176.632 176.300 0.128 0.000 1.066 184 D CA 0.269 54.365 54.000 0.160 0.000 0.861 184 D CB -0.208 40.675 40.800 0.137 0.000 0.912 184 D HN 0.569 nan 8.370 nan 0.000 0.521 185 E N -0.580 119.706 120.200 0.144 0.000 2.558 185 E HA 0.354 4.704 4.350 -0.001 0.000 0.205 185 E C 0.861 177.509 176.600 0.080 0.000 1.006 185 E CA 0.064 56.526 56.400 0.105 0.000 0.961 185 E CB 0.646 30.414 29.700 0.113 0.000 1.044 185 E HN 0.313 nan 8.360 nan 0.000 0.465 186 G N 1.207 110.058 108.800 0.084 0.000 2.175 186 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 186 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 186 G C 0.440 175.351 174.900 0.018 0.000 0.982 186 G CA 0.291 45.422 45.100 0.052 0.000 0.641 186 G HN 0.245 nan 8.290 nan 0.000 0.527 187 T N 1.902 116.459 114.554 0.005 0.000 2.817 187 T HA 0.552 4.901 4.350 -0.001 0.000 0.293 187 T C 0.274 174.869 174.700 -0.175 0.000 0.964 187 T CA 0.472 62.477 62.100 -0.159 0.000 1.085 187 T CB 1.558 70.238 68.868 -0.313 0.000 0.921 187 T HN 0.184 nan 8.240 nan 0.000 0.502 188 T N 3.465 117.895 114.554 -0.208 0.000 2.767 188 T HA 0.320 4.670 4.350 -0.001 0.000 0.284 188 T C 0.094 174.654 174.700 -0.234 0.000 0.973 188 T CA -0.414 61.634 62.100 -0.087 0.000 0.996 188 T CB 0.673 69.540 68.868 -0.002 0.000 0.927 188 T HN 0.568 nan 8.240 nan 0.000 0.456 189 Y N 1.416 121.756 120.300 0.065 0.000 2.524 189 Y HA 0.579 5.128 4.550 -0.001 0.000 0.270 189 Y C 1.187 177.109 175.900 0.037 0.000 1.094 189 Y CA -0.181 57.949 58.100 0.050 0.000 1.276 189 Y CB 0.674 39.167 38.460 0.055 0.000 1.130 189 Y HN 0.754 nan 8.280 nan 0.000 0.536 190 A N -0.260 122.675 122.820 0.191 0.000 2.594 190 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 190 A C -1.636 175.976 177.584 0.046 0.000 1.056 190 A CA -0.187 51.850 52.037 0.000 0.000 0.693 190 A CB 0.441 19.401 19.000 -0.066 0.000 1.278 190 A HN 0.141 nan 8.150 nan 0.000 0.408 191 A N 1.071 123.782 122.820 -0.181 0.000 2.515 191 A HA 0.811 5.130 4.320 -0.001 0.000 0.298 191 A C -1.458 176.024 177.584 -0.169 0.000 1.059 191 A CA -0.386 51.676 52.037 0.042 0.000 0.698 191 A CB 1.104 20.139 19.000 0.058 0.000 1.289 191 A HN 0.949 nan 8.150 nan 0.000 0.404 192 W N 2.620 123.884 121.300 -0.060 0.000 2.632 192 W HA 0.621 5.280 4.660 -0.001 0.000 0.328 192 W C -0.557 175.962 176.519 -0.000 0.000 1.044 192 W CA -0.543 56.730 57.345 -0.120 0.000 1.225 192 W CB 2.087 31.370 29.460 -0.295 0.000 1.396 192 W HN 0.781 nan 8.180 nan 0.000 0.499 193 M N 2.202 121.945 119.600 0.238 0.000 2.421 193 M HA 0.424 4.904 4.480 -0.001 0.000 0.287 193 M C -1.577 174.966 176.300 0.406 0.000 1.183 193 M CA -0.718 54.742 55.300 0.266 0.000 0.916 193 M CB 2.072 34.762 32.600 0.150 0.000 1.701 193 M HN 0.583 nan 8.290 nan 0.000 0.470 194 H N 0.385 119.617 119.070 0.270 0.000 2.834 194 H HA 0.775 5.330 4.556 -0.001 0.000 0.369 194 H C -0.487 174.850 175.328 0.014 0.000 1.174 194 H CA -0.758 55.402 56.048 0.187 0.000 1.165 194 H CB 1.998 31.803 29.762 0.073 0.000 1.820 194 H HN 0.670 nan 8.280 nan 0.000 0.558 195 R N 0.766 121.163 120.500 -0.172 0.000 2.243 195 R HA 0.037 4.377 4.340 -0.001 0.000 0.193 195 R C 1.353 177.676 176.300 0.037 0.000 0.933 195 R CA 0.968 56.861 56.100 -0.345 0.000 1.105 195 R CB -0.134 29.870 30.300 -0.493 0.000 1.169 195 R HN 0.809 nan 8.270 nan 0.000 0.599 196 K N 0.072 120.565 120.400 0.156 0.000 2.487 196 K HA 0.108 4.427 4.320 -0.001 0.000 0.192 196 K C 0.660 177.339 176.600 0.132 0.000 1.027 196 K CA 1.037 57.397 56.287 0.122 0.000 1.054 196 K CB 0.335 32.872 32.500 0.062 0.000 0.824 196 K HN 0.164 nan 8.250 nan 0.000 0.510 197 G N 1.236 110.122 108.800 0.144 0.000 2.131 197 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 197 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 197 G C 0.169 174.901 174.900 -0.280 0.000 0.990 197 G CA 0.364 45.318 45.100 -0.244 0.000 0.671 197 G HN 0.631 nan 8.290 nan 0.000 0.521 198 T N -3.487 110.954 114.554 -0.187 0.000 2.893 198 T HA 0.662 5.012 4.350 -0.001 0.000 0.279 198 T C 1.502 176.073 174.700 -0.214 0.000 0.991 198 T CA 0.205 62.223 62.100 -0.137 0.000 0.950 198 T CB 1.685 70.560 68.868 0.012 0.000 1.223 198 T HN 0.508 nan 8.240 nan 0.000 0.585 199 V N 1.397 121.219 119.914 -0.153 0.000 2.392 199 V HA 0.020 4.140 4.120 -0.001 0.000 0.249 199 V C 1.025 177.241 176.094 0.204 0.000 1.059 199 V CA 2.017 64.242 62.300 -0.125 0.000 1.051 199 V CB -1.482 30.229 31.823 -0.186 0.000 0.658 199 V HN 1.101 nan 8.190 nan 0.000 0.455 200 H N -3.363 115.710 119.070 0.006 0.000 3.037 200 H HA 0.390 4.946 4.556 -0.000 0.000 0.336 200 H C -0.545 174.823 175.328 0.067 0.000 1.323 200 H CA -1.069 55.029 56.048 0.084 0.000 1.159 200 H CB 0.994 30.794 29.762 0.065 0.000 1.882 200 H HN -0.066 nan 8.280 nan 0.000 0.535 201 D N -0.079 120.440 120.400 0.199 0.000 2.470 201 D HA 0.068 4.707 4.640 -0.001 0.000 0.238 201 D C 0.118 176.483 176.300 0.108 0.000 1.054 201 D CA 0.793 54.862 54.000 0.114 0.000 0.896 201 D CB 1.585 42.579 40.800 0.323 0.000 1.118 201 D HN 0.488 nan 8.370 nan 0.000 0.497 202 T N -0.594 114.068 114.554 0.181 0.000 2.787 202 T HA 0.670 5.019 4.350 -0.001 0.000 0.297 202 T C -1.898 172.807 174.700 0.009 0.000 1.221 202 T CA -0.499 61.652 62.100 0.085 0.000 1.006 202 T CB 2.070 70.988 68.868 0.083 0.000 1.328 202 T HN 0.000 nan 8.240 nan 0.000 0.509 203 A N 1.483 124.229 122.820 -0.122 0.000 2.606 203 A HA 0.800 5.120 4.320 -0.001 0.000 0.293 203 A C -1.992 175.375 177.584 -0.362 0.000 1.082 203 A CA -0.664 51.171 52.037 -0.336 0.000 0.685 203 A CB 1.236 19.864 19.000 -0.620 0.000 1.284 203 A HN 0.755 nan 8.150 nan 0.000 0.408 204 L N 1.261 122.244 121.223 -0.400 0.000 2.333 204 L HA 0.600 4.939 4.340 -0.001 0.000 0.280 204 L C -0.422 176.255 176.870 -0.321 0.000 1.004 204 L CA -0.444 54.222 54.840 -0.290 0.000 0.820 204 L CB 2.138 44.089 42.059 -0.181 0.000 1.247 204 L HN 0.708 nan 8.230 nan 0.000 0.416 205 T N 1.457 115.872 114.554 -0.232 0.000 2.779 205 T HA 0.391 4.741 4.350 -0.001 0.000 0.280 205 T C 0.441 175.120 174.700 -0.034 0.000 0.987 205 T CA -0.548 61.458 62.100 -0.158 0.000 0.966 205 T CB 1.672 70.412 68.868 -0.214 0.000 0.933 205 T HN 0.731 nan 8.240 nan 0.000 0.442 206 G N 1.534 110.347 108.800 0.022 0.000 2.313 206 G HA2 0.514 4.473 3.960 -0.001 0.000 0.250 206 G HA3 0.514 4.473 3.960 -0.001 0.000 0.250 206 G C 0.263 175.203 174.900 0.066 0.000 1.281 206 G CA 0.091 45.213 45.100 0.036 0.000 0.917 206 G HN 1.027 nan 8.290 nan 0.000 0.501 207 G N 1.720 110.548 108.800 0.047 0.000 2.322 207 G HA2 0.304 4.264 3.960 -0.001 0.000 0.295 207 G HA3 0.304 4.264 3.960 -0.001 0.000 0.295 207 G C -0.904 174.015 174.900 0.032 0.000 1.369 207 G CA -1.146 43.986 45.100 0.053 0.000 0.821 207 G HN 0.638 nan 8.290 nan 0.000 0.536 208 N N 0.202 118.915 118.700 0.022 0.000 2.454 208 N HA 0.506 5.245 4.740 -0.001 0.000 0.260 208 N C 0.496 176.003 175.510 -0.006 0.000 1.218 208 N CA 1.148 54.198 53.050 0.000 0.000 0.904 208 N CB 1.422 39.905 38.487 -0.008 0.000 1.065 208 N HN 1.161 nan 8.380 nan 0.000 0.462 209 G N 1.009 109.793 108.800 -0.027 0.000 2.606 209 G HA2 0.440 4.400 3.960 -0.001 0.000 0.300 209 G HA3 0.440 4.400 3.960 -0.001 0.000 0.300 209 G C -3.213 171.603 174.900 -0.140 0.000 1.360 209 G CA -0.865 44.200 45.100 -0.059 0.000 0.783 209 G HN 0.288 nan 8.290 nan 0.000 0.484 210 P HA 0.349 nan 4.420 nan 0.000 0.276 210 P C -0.751 176.316 177.300 -0.388 0.000 1.243 210 P CA 0.101 62.848 63.100 -0.589 0.000 0.768 210 P CB 1.159 32.074 31.700 -1.307 0.000 0.856 211 R N 1.798 122.239 120.500 -0.098 0.000 2.740 211 R HA 0.531 4.870 4.340 -0.001 0.000 0.273 211 R C -0.890 175.536 176.300 0.209 0.000 0.998 211 R CA -1.273 54.823 56.100 -0.006 0.000 0.900 211 R CB 1.720 32.009 30.300 -0.018 0.000 1.223 211 R HN 0.330 nan 8.270 nan 0.000 0.466 212 L N 2.845 124.150 121.223 0.138 0.000 2.260 212 L HA 0.212 4.551 4.340 -0.001 0.000 0.289 212 L C 1.139 178.028 176.870 0.031 0.000 1.057 212 L CA 0.219 55.134 54.840 0.124 0.000 0.811 212 L CB 0.558 42.650 42.059 0.055 0.000 1.184 212 L HN 0.636 nan 8.230 nan 0.000 0.429 213 H N 5.086 124.106 119.070 -0.083 0.000 2.307 213 H HA 0.049 4.605 4.556 0.000 0.000 0.303 213 H C -0.317 175.008 175.328 -0.004 0.000 1.073 213 H CA 1.722 57.684 56.048 -0.144 0.000 1.338 213 H CB 0.418 30.011 29.762 -0.283 0.000 1.389 213 H HN 0.797 nan 8.280 nan 0.000 0.503 214 H N -3.008 116.164 119.070 0.170 0.000 2.967 214 H HA 0.374 4.930 4.556 -0.001 0.000 0.318 214 H C -1.586 173.837 175.328 0.158 0.000 1.375 214 H CA -0.780 55.378 56.048 0.184 0.000 1.132 214 H CB 0.860 30.820 29.762 0.330 0.000 1.848 214 H HN -0.055 nan 8.280 nan 0.000 0.524 215 V N 0.530 120.621 119.914 0.294 0.000 2.628 215 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 215 V C 0.091 176.205 176.094 0.034 0.000 1.045 215 V CA -0.381 61.992 62.300 0.122 0.000 0.905 215 V CB 1.238 33.129 31.823 0.114 0.000 0.997 215 V HN 1.007 nan 8.190 nan 0.000 0.436 216 A N 4.175 126.763 122.820 -0.388 0.000 2.342 216 A HA 0.915 5.234 4.320 -0.001 0.000 0.323 216 A C -1.228 175.992 177.584 -0.606 0.000 1.125 216 A CA -0.331 51.417 52.037 -0.481 0.000 0.785 216 A CB 0.752 19.098 19.000 -1.090 0.000 1.221 216 A HN 0.600 nan 8.150 nan 0.000 0.463 217 F N 0.928 120.822 119.950 -0.094 0.000 2.522 217 F HA 0.548 5.074 4.527 -0.000 0.000 0.324 217 F C 0.842 176.664 175.800 0.037 0.000 1.077 217 F CA -0.113 57.867 58.000 -0.033 0.000 0.944 217 F CB 2.497 41.504 39.000 0.011 0.000 1.175 217 F HN 0.494 nan 8.300 nan 0.000 0.468 218 S N 0.271 116.113 115.700 0.236 0.000 2.646 218 S HA 0.650 5.119 4.470 -0.001 0.000 0.276 218 S C -0.069 174.610 174.600 0.132 0.000 1.222 218 S CA -0.779 57.554 58.200 0.223 0.000 1.014 218 S CB 1.464 64.786 63.200 0.204 0.000 0.991 218 S HN 0.701 nan 8.310 nan 0.000 0.533 219 T N -1.571 113.036 114.554 0.089 0.000 2.927 219 T HA 0.487 4.837 4.350 -0.001 0.000 0.286 219 T C 0.496 175.197 174.700 0.002 0.000 1.040 219 T CA -0.647 61.443 62.100 -0.017 0.000 1.010 219 T CB 0.723 69.580 68.868 -0.019 0.000 1.177 219 T HN 0.603 nan 8.240 nan 0.000 0.546 220 H N -0.115 119.011 119.070 0.094 0.000 2.333 220 H HA 0.227 4.783 4.556 -0.000 0.000 0.302 220 H C 0.700 176.030 175.328 0.003 0.000 1.075 220 H CA 0.965 57.070 56.048 0.096 0.000 1.348 220 H CB 0.346 30.203 29.762 0.159 0.000 1.393 220 H HN 0.572 nan 8.280 nan 0.000 0.509 221 E N -0.452 119.749 120.200 0.002 0.000 2.392 221 E HA 0.185 4.535 4.350 -0.001 0.000 0.269 221 E C 0.123 176.536 176.600 -0.311 0.000 0.924 221 E CA -0.641 55.646 56.400 -0.188 0.000 0.784 221 E CB 2.105 31.626 29.700 -0.298 0.000 1.292 221 E HN 0.109 nan 8.360 nan 0.000 0.447 222 K N 0.331 120.537 120.400 -0.323 0.000 2.147 222 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 222 K C 1.885 178.307 176.600 -0.297 0.000 1.049 222 K CA 1.746 57.745 56.287 -0.481 0.000 0.936 222 K CB -0.310 31.633 32.500 -0.927 0.000 0.722 222 K HN 0.517 nan 8.250 nan 0.000 0.446 223 H N 0.070 119.073 119.070 -0.112 0.000 2.456 223 H HA -0.006 4.549 4.556 -0.001 0.000 0.296 223 H C 1.222 176.556 175.328 0.010 0.000 1.079 223 H CA 1.634 57.659 56.048 -0.038 0.000 1.322 223 H CB -0.562 29.187 29.762 -0.023 0.000 1.388 223 H HN 0.236 nan 8.280 nan 0.000 0.538 224 N N 0.419 118.945 118.700 -0.290 0.000 2.166 224 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 224 N C 1.502 177.003 175.510 -0.015 0.000 1.019 224 N CA 1.579 54.572 53.050 -0.094 0.000 0.856 224 N CB -0.020 38.372 38.487 -0.158 0.000 0.993 224 N HN 0.359 nan 8.380 nan 0.000 0.426 225 I N 0.511 121.098 120.570 0.029 0.000 2.286 225 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 225 I C 1.574 177.760 176.117 0.115 0.000 1.104 225 I CA 0.593 61.956 61.300 0.104 0.000 1.397 225 I CB -0.153 37.994 38.000 0.244 0.000 1.072 225 I HN 0.137 nan 8.210 nan 0.000 0.417 226 I N 0.818 121.480 120.570 0.153 0.000 2.208 226 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 226 I C 2.618 178.779 176.117 0.073 0.000 1.097 226 I CA 1.618 62.995 61.300 0.129 0.000 1.363 226 I CB -1.351 36.730 38.000 0.135 0.000 1.051 226 I HN 0.349 nan 8.210 nan 0.000 0.413 227 Q N 1.562 121.400 119.800 0.064 0.000 2.135 227 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 227 Q C 2.101 178.100 176.000 -0.002 0.000 0.981 227 Q CA 1.718 57.540 55.803 0.033 0.000 0.856 227 Q CB -0.505 28.256 28.738 0.038 0.000 0.902 227 Q HN 0.557 nan 8.270 nan 0.000 0.425 228 I N -0.395 120.167 120.570 -0.013 0.000 2.163 228 I HA -0.379 3.790 4.170 -0.001 0.000 0.243 228 I C 2.323 178.427 176.117 -0.022 0.000 1.085 228 I CA 1.088 62.363 61.300 -0.042 0.000 1.347 228 I CB -0.510 37.459 38.000 -0.052 0.000 1.044 228 I HN 0.313 nan 8.210 nan 0.000 0.408 229 C N 0.680 119.983 119.300 0.005 0.000 2.413 229 C HA -0.196 4.264 4.460 -0.001 0.000 0.276 229 C C 2.511 177.507 174.990 0.010 0.000 1.236 229 C CA 0.888 59.914 59.018 0.014 0.000 1.735 229 C CB -1.075 26.681 27.740 0.028 0.000 2.031 229 C HN 0.532 nan 8.230 nan 0.000 0.474 230 D N 0.473 120.881 120.400 0.013 0.000 2.123 230 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 230 D C 2.132 178.429 176.300 -0.004 0.000 0.992 230 D CA 1.248 55.253 54.000 0.008 0.000 0.833 230 D CB -0.502 40.305 40.800 0.013 0.000 0.954 230 D HN 0.557 nan 8.370 nan 0.000 0.455 231 K N 0.175 120.565 120.400 -0.016 0.000 2.057 231 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 231 K C 2.233 178.817 176.600 -0.027 0.000 1.049 231 K CA 0.876 57.145 56.287 -0.030 0.000 0.931 231 K CB -0.038 32.429 32.500 -0.055 0.000 0.714 231 K HN 0.056 nan 8.250 nan 0.000 0.440 232 M N -0.129 119.458 119.600 -0.023 0.000 2.159 232 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 232 M C 2.267 178.569 176.300 0.004 0.000 1.063 232 M CA 1.747 57.043 55.300 -0.006 0.000 1.110 232 M CB -0.500 32.106 32.600 0.010 0.000 1.374 232 M HN 0.385 nan 8.290 nan 0.000 0.411 233 G N 0.142 108.944 108.800 0.004 0.000 2.418 233 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 233 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 233 G C 1.636 176.537 174.900 0.002 0.000 1.158 233 G CA 1.007 46.111 45.100 0.006 0.000 0.771 233 G HN 0.545 nan 8.290 nan 0.000 0.545 234 A N 0.349 123.168 122.820 -0.003 0.000 1.972 234 A HA 0.171 4.491 4.320 -0.001 0.000 0.219 234 A C 2.251 179.831 177.584 -0.006 0.000 1.169 234 A CA 0.945 52.980 52.037 -0.005 0.000 0.635 234 A CB -0.284 18.710 19.000 -0.009 0.000 0.810 234 A HN 0.358 nan 8.150 nan 0.000 0.446 235 L N -1.466 119.753 121.223 -0.007 0.000 2.599 235 L HA 0.074 4.413 4.340 -0.001 0.000 0.230 235 L C 0.446 177.318 176.870 0.002 0.000 1.141 235 L CA -0.222 54.615 54.840 -0.005 0.000 0.877 235 L CB -0.103 41.950 42.059 -0.010 0.000 1.009 235 L HN 0.286 nan 8.230 nan 0.000 0.447 236 R N 1.059 121.562 120.500 0.004 0.000 3.422 236 R HA -0.178 4.162 4.340 -0.001 0.000 0.267 236 R C 0.369 176.675 176.300 0.010 0.000 1.074 236 R CA 1.002 57.105 56.100 0.006 0.000 0.718 236 R CB -2.231 28.071 30.300 0.004 0.000 1.157 236 R HN 0.605 nan 8.270 nan 0.000 0.440 237 I N -2.971 117.609 120.570 0.016 0.000 3.569 237 I HA 0.167 4.337 4.170 -0.001 0.000 0.334 237 I C 1.380 177.517 176.117 0.032 0.000 1.570 237 I CA 0.055 61.371 61.300 0.027 0.000 1.082 237 I CB 0.928 38.955 38.000 0.046 0.000 1.323 237 I HN 0.023 nan 8.210 nan 0.000 0.489 238 S N 0.508 116.222 115.700 0.022 0.000 2.469 238 S HA -0.206 4.263 4.470 -0.001 0.000 0.238 238 S C 1.512 176.126 174.600 0.023 0.000 0.998 238 S CA 1.232 59.447 58.200 0.024 0.000 0.957 238 S CB -0.583 62.628 63.200 0.017 0.000 0.764 238 S HN 0.734 nan 8.310 nan 0.000 0.514 239 D N 1.455 121.864 120.400 0.016 0.000 2.310 239 D HA -0.124 4.515 4.640 -0.001 0.000 0.212 239 D C 1.511 177.819 176.300 0.012 0.000 0.965 239 D CA 0.458 54.462 54.000 0.008 0.000 0.879 239 D CB -0.331 40.468 40.800 -0.001 0.000 0.921 239 D HN 0.296 nan 8.370 nan 0.000 0.510 240 R N 0.272 120.788 120.500 0.027 0.000 2.317 240 R HA 0.293 4.633 4.340 -0.001 0.000 0.208 240 R C 0.544 176.890 176.300 0.077 0.000 0.914 240 R CA -0.281 55.841 56.100 0.037 0.000 1.060 240 R CB -0.059 30.272 30.300 0.052 0.000 1.015 240 R HN 0.325 nan 8.270 nan 0.000 0.498 241 I N 1.562 122.175 120.570 0.070 0.000 2.322 241 I HA 0.029 4.199 4.170 -0.001 0.000 0.292 241 I C 1.643 177.811 176.117 0.085 0.000 1.060 241 I CA 0.047 61.398 61.300 0.085 0.000 1.309 241 I CB 1.109 39.145 38.000 0.060 0.000 1.415 241 I HN 0.111 nan 8.210 nan 0.000 0.492 242 E N 6.774 127.053 120.200 0.132 0.000 2.075 242 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 242 E C 0.703 177.385 176.600 0.136 0.000 0.969 242 E CA 0.423 56.900 56.400 0.128 0.000 0.815 242 E CB 0.635 30.434 29.700 0.166 0.000 0.776 242 E HN 0.560 nan 8.360 nan 0.000 0.457 243 R N -1.039 119.591 120.500 0.217 0.000 2.535 243 R HA 0.435 4.775 4.340 -0.001 0.000 0.274 243 R C -0.854 175.591 176.300 0.241 0.000 1.090 243 R CA 0.343 56.566 56.100 0.206 0.000 0.930 243 R CB 1.636 32.059 30.300 0.205 0.000 1.223 243 R HN 0.302 nan 8.270 nan 0.000 0.441 244 G N 3.286 112.133 108.800 0.079 0.000 2.466 244 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.316 244 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.316 244 G C -2.773 172.046 174.900 -0.135 0.000 1.270 244 G CA -0.640 44.371 45.100 -0.149 0.000 0.982 244 G HN 0.560 nan 8.290 nan 0.000 0.506 245 P HA 0.596 nan 4.420 nan 0.000 0.274 245 P C 0.415 177.203 177.300 -0.854 0.000 1.246 245 P CA 0.792 63.532 63.100 -0.600 0.000 0.795 245 P CB 1.383 32.859 31.700 -0.374 0.000 1.006 246 G N -0.073 107.660 108.800 -1.777 0.000 2.606 246 G HA2 0.520 4.480 3.960 -0.001 0.000 0.300 246 G HA3 0.520 4.480 3.960 -0.001 0.000 0.300 246 G C -1.660 172.076 174.900 -1.941 0.000 1.360 246 G CA -0.816 43.219 45.100 -1.775 0.000 0.783 246 G HN 0.614 nan 8.290 nan 0.000 0.484 247 R N 0.171 119.617 120.500 -1.757 0.000 2.338 247 R HA 0.502 4.842 4.340 -0.001 0.000 0.317 247 R C -0.486 175.600 176.300 -0.357 0.000 0.968 247 R CA -0.600 55.011 56.100 -0.814 0.000 0.849 247 R CB 0.142 30.064 30.300 -0.630 0.000 1.128 247 R HN 0.542 nan 8.270 nan 0.000 0.448 248 H N 2.344 121.370 119.070 -0.073 0.000 2.707 248 H HA 0.141 4.696 4.556 -0.001 0.000 0.359 248 H C 0.986 176.139 175.328 -0.292 0.000 1.113 248 H CA 0.894 56.815 56.048 -0.211 0.000 1.422 248 H CB 1.655 31.266 29.762 -0.252 0.000 1.443 248 H HN 0.905 nan 8.280 nan 0.000 0.591 249 G N 2.375 111.023 108.800 -0.254 0.000 2.551 249 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.214 249 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.214 249 G C 0.180 174.688 174.900 -0.653 0.000 1.250 249 G CA 0.026 44.815 45.100 -0.518 0.000 0.825 249 G HN 0.461 nan 8.290 nan 0.000 0.549 250 V N 2.081 121.339 119.914 -1.093 0.000 2.509 250 V HA 0.262 4.381 4.120 -0.001 0.000 0.297 250 V C 1.379 177.097 176.094 -0.626 0.000 1.014 250 V CA 1.560 63.300 62.300 -0.933 0.000 1.127 250 V CB 0.289 31.218 31.823 -1.491 0.000 0.925 250 V HN 1.362 nan 8.190 nan 0.000 0.480 251 S N 3.131 118.640 115.700 -0.318 0.000 1.762 251 S HA -0.293 4.177 4.470 -0.001 0.000 0.244 251 S C 1.013 175.643 174.600 0.051 0.000 0.965 251 S CA 1.206 59.321 58.200 -0.142 0.000 1.348 251 S CB -1.743 61.357 63.200 -0.166 0.000 1.653 251 S HN 1.843 nan 8.310 nan 0.000 0.536 252 N N 1.123 119.809 118.700 -0.022 0.000 2.815 252 N HA -0.171 4.568 4.740 -0.001 0.000 0.247 252 N C 0.026 175.509 175.510 -0.046 0.000 1.030 252 N CA 2.143 55.159 53.050 -0.057 0.000 0.881 252 N CB -1.673 36.820 38.487 0.010 0.000 1.134 252 N HN 1.919 nan 8.380 nan 0.000 0.582 253 A N -0.209 122.571 122.820 -0.067 0.000 2.351 253 A HA 0.485 4.805 4.320 -0.001 0.000 0.257 253 A C 0.076 177.619 177.584 -0.068 0.000 1.087 253 A CA -0.317 51.597 52.037 -0.205 0.000 0.798 253 A CB 0.107 18.621 19.000 -0.810 0.000 1.033 253 A HN 0.319 nan 8.150 nan 0.000 0.488 254 F N 2.243 122.069 119.950 -0.206 0.000 2.412 254 F HA 0.520 5.047 4.527 -0.001 0.000 0.348 254 F C -0.092 175.602 175.800 -0.177 0.000 1.102 254 F CA 0.338 58.218 58.000 -0.200 0.000 1.196 254 F CB 0.513 39.440 39.000 -0.121 0.000 1.144 254 F HN 0.605 nan 8.300 nan 0.000 0.541 255 Y N 4.554 124.388 120.300 -0.777 0.000 2.644 255 Y HA 0.794 5.343 4.550 -0.001 0.000 0.338 255 Y C -2.334 173.224 175.900 -0.570 0.000 1.119 255 Y CA -1.863 55.898 58.100 -0.565 0.000 1.060 255 Y CB 1.294 39.319 38.460 -0.726 0.000 1.294 255 Y HN 0.676 nan 8.280 nan 0.000 0.472 256 L N 1.930 123.006 121.223 -0.244 0.000 2.505 256 L HA 0.597 4.936 4.340 -0.001 0.000 0.259 256 L C -2.434 174.314 176.870 -0.203 0.000 0.952 256 L CA -0.863 53.863 54.840 -0.189 0.000 0.840 256 L CB 2.057 44.045 42.059 -0.118 0.000 1.358 256 L HN 0.715 nan 8.230 nan 0.000 0.409 257 Y N 5.336 125.761 120.300 0.209 0.000 2.341 257 Y HA 0.758 5.307 4.550 -0.001 0.000 0.338 257 Y C 0.204 176.204 175.900 0.167 0.000 0.965 257 Y CA -0.623 57.608 58.100 0.218 0.000 1.108 257 Y CB 1.629 40.279 38.460 0.316 0.000 1.180 257 Y HN 0.587 nan 8.280 nan 0.000 0.458 258 I N 0.631 121.383 120.570 0.303 0.000 3.042 258 I HA 0.728 4.898 4.170 -0.001 0.000 0.310 258 I C -1.625 174.615 176.117 0.204 0.000 1.117 258 I CA -1.404 60.041 61.300 0.241 0.000 1.003 258 I CB 2.656 40.813 38.000 0.262 0.000 1.228 258 I HN 0.396 nan 8.210 nan 0.000 0.443 259 L N 2.898 124.172 121.223 0.086 0.000 2.333 259 L HA 0.416 4.756 4.340 -0.001 0.000 0.280 259 L C -0.556 176.043 176.870 -0.452 0.000 1.004 259 L CA -0.781 54.010 54.840 -0.082 0.000 0.820 259 L CB 1.618 43.629 42.059 -0.080 0.000 1.247 259 L HN 0.707 nan 8.230 nan 0.000 0.416 260 D N 3.777 123.813 120.400 -0.605 0.000 2.398 260 D HA 0.144 4.784 4.640 -0.001 0.000 0.247 260 D C -2.015 173.880 176.300 -0.675 0.000 1.227 260 D CA -1.843 51.425 54.000 -1.221 0.000 0.980 260 D CB 0.636 41.028 40.800 -0.681 0.000 1.106 260 D HN 0.145 nan 8.370 nan 0.000 0.493 261 P HA -0.076 nan 4.420 nan 0.000 0.219 261 P C 0.232 177.403 177.300 -0.214 0.000 1.146 261 P CA 1.149 64.080 63.100 -0.282 0.000 0.808 261 P CB 0.141 31.747 31.700 -0.157 0.000 0.779 262 D N -1.362 118.896 120.400 -0.236 0.000 2.342 262 D HA 0.057 4.697 4.640 -0.001 0.000 0.221 262 D C 0.211 176.270 176.300 -0.402 0.000 1.101 262 D CA 0.061 53.877 54.000 -0.306 0.000 0.837 262 D CB -0.215 40.367 40.800 -0.364 0.000 0.938 262 D HN 0.035 nan 8.370 nan 0.000 0.508 263 N N 0.919 119.437 118.700 -0.303 0.000 2.828 263 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 263 N C -0.327 175.071 175.510 -0.186 0.000 1.044 263 N CA 0.590 53.502 53.050 -0.231 0.000 0.851 263 N CB -1.675 36.699 38.487 -0.189 0.000 1.136 263 N HN 0.474 nan 8.380 nan 0.000 0.572 264 H N 1.039 120.067 119.070 -0.070 0.000 2.964 264 H HA 0.115 4.671 4.556 -0.001 0.000 0.328 264 H C 1.164 176.505 175.328 0.021 0.000 1.030 264 H CA 0.246 56.290 56.048 -0.007 0.000 1.445 264 H CB 0.635 30.438 29.762 0.068 0.000 1.449 264 H HN 0.143 nan 8.280 nan 0.000 0.581 265 R N 3.744 124.351 120.500 0.177 0.000 2.265 265 R HA 0.228 4.568 4.340 -0.001 0.000 0.314 265 R C -0.700 175.793 176.300 0.320 0.000 1.053 265 R CA -0.593 55.620 56.100 0.189 0.000 0.931 265 R CB 0.278 30.630 30.300 0.087 0.000 1.024 265 R HN 0.405 nan 8.270 nan 0.000 0.457 266 I N 3.563 124.340 120.570 0.345 0.000 2.433 266 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 266 I C -0.010 176.295 176.117 0.313 0.000 1.001 266 I CA -0.554 60.977 61.300 0.385 0.000 1.119 266 I CB 1.616 39.886 38.000 0.451 0.000 1.289 266 I HN 0.709 nan 8.210 nan 0.000 0.438 267 E N 6.094 126.432 120.200 0.231 0.000 2.191 267 E HA 0.502 4.851 4.350 -0.001 0.000 0.278 267 E C -1.175 175.483 176.600 0.097 0.000 0.972 267 E CA -0.669 55.737 56.400 0.012 0.000 0.804 267 E CB 1.476 31.085 29.700 -0.151 0.000 1.110 267 E HN 0.313 nan 8.360 nan 0.000 0.394 268 I N 4.063 124.668 120.570 0.058 0.000 2.412 268 I HA 0.358 4.528 4.170 -0.001 0.000 0.296 268 I C -0.687 175.550 176.117 0.201 0.000 0.987 268 I CA -0.694 60.690 61.300 0.140 0.000 1.180 268 I CB 0.740 38.793 38.000 0.087 0.000 1.340 268 I HN 0.603 nan 8.210 nan 0.000 0.455 269 Y N 3.522 123.877 120.300 0.093 0.000 2.513 269 Y HA 0.591 5.140 4.550 -0.001 0.000 0.340 269 Y C -0.733 175.261 175.900 0.156 0.000 1.055 269 Y CA -0.307 57.883 58.100 0.150 0.000 1.020 269 Y CB 2.184 40.760 38.460 0.194 0.000 1.301 269 Y HN 0.696 nan 8.280 nan 0.000 0.453 270 T N 4.488 119.003 114.554 -0.065 0.000 2.942 270 T HA 0.301 4.650 4.350 -0.001 0.000 0.327 270 T C -1.527 173.107 174.700 -0.110 0.000 1.360 270 T CA -0.245 61.852 62.100 -0.004 0.000 1.055 270 T CB 1.376 70.287 68.868 0.073 0.000 1.261 270 T HN 0.828 nan 8.240 nan 0.000 0.485 271 Q N 1.423 121.211 119.800 -0.021 0.000 2.481 271 Q HA -0.145 4.195 4.340 -0.001 0.000 0.283 271 Q C -0.375 175.616 176.000 -0.015 0.000 1.292 271 Q CA 1.038 56.846 55.803 0.009 0.000 0.819 271 Q CB -1.206 27.546 28.738 0.023 0.000 1.202 271 Q HN 0.861 nan 8.270 nan 0.000 0.446 272 D N -0.149 120.222 120.400 -0.048 0.000 2.376 272 D HA 0.274 4.913 4.640 -0.001 0.000 0.268 272 D C 0.351 176.697 176.300 0.076 0.000 1.252 272 D CA 0.088 54.082 54.000 -0.009 0.000 1.041 272 D CB 0.253 41.032 40.800 -0.035 0.000 1.109 272 D HN 0.263 nan 8.370 nan 0.000 0.552 273 Y N -3.532 116.806 120.300 0.064 0.000 2.650 273 Y HA 0.518 5.068 4.550 -0.000 0.000 0.331 273 Y C -0.737 175.222 175.900 0.098 0.000 1.082 273 Y CA -1.951 56.195 58.100 0.077 0.000 1.171 273 Y CB 0.411 38.898 38.460 0.046 0.000 1.326 273 Y HN 0.405 nan 8.280 nan 0.000 0.513 274 Y N 1.423 121.826 120.300 0.171 0.000 2.335 274 Y HA 0.399 4.949 4.550 -0.001 0.000 0.331 274 Y C 0.704 176.650 175.900 0.078 0.000 1.094 274 Y CA 0.213 58.349 58.100 0.059 0.000 1.253 274 Y CB 1.463 39.966 38.460 0.072 0.000 1.203 274 Y HN 0.852 nan 8.280 nan 0.000 0.508 275 T N 0.278 114.380 114.554 -0.753 0.000 3.091 275 T HA 0.205 4.555 4.350 -0.001 0.000 0.277 275 T C 1.448 175.643 174.700 -0.841 0.000 0.996 275 T CA 0.200 61.897 62.100 -0.671 0.000 0.897 275 T CB -0.011 68.437 68.868 -0.700 0.000 1.109 275 T HN 0.765 nan 8.240 nan 0.000 0.534 276 G N 1.236 109.144 108.800 -1.486 0.000 2.509 276 G HA2 0.029 3.988 3.960 -0.001 0.000 0.218 276 G HA3 0.029 3.988 3.960 -0.001 0.000 0.218 276 G C 0.093 174.890 174.900 -0.172 0.000 1.124 276 G CA -0.014 44.707 45.100 -0.632 0.000 0.776 276 G HN 0.452 nan 8.290 nan 0.000 0.547 277 D N 0.348 120.648 120.400 -0.166 0.000 2.382 277 D HA 0.220 4.859 4.640 -0.001 0.000 0.245 277 D C -1.033 175.292 176.300 0.042 0.000 1.120 277 D CA -1.873 52.163 54.000 0.060 0.000 0.890 277 D CB 1.788 42.669 40.800 0.135 0.000 1.201 277 D HN 0.045 nan 8.370 nan 0.000 0.433 278 P HA -0.073 nan 4.420 nan 0.000 0.229 278 P C 0.164 177.492 177.300 0.047 0.000 1.160 278 P CA 0.744 63.873 63.100 0.048 0.000 0.777 278 P CB 0.317 32.038 31.700 0.034 0.000 0.814 279 D N -1.487 118.942 120.400 0.048 0.000 2.427 279 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 279 D C 0.207 176.536 176.300 0.049 0.000 1.157 279 D CA -0.926 53.101 54.000 0.046 0.000 0.828 279 D CB -1.560 39.264 40.800 0.040 0.000 0.974 279 D HN -0.056 nan 8.370 nan 0.000 0.498 280 N N 2.168 120.899 118.700 0.052 0.000 2.223 280 N HA -0.030 4.710 4.740 -0.001 0.000 0.271 280 N C -2.332 173.214 175.510 0.060 0.000 1.315 280 N CA -0.516 52.565 53.050 0.051 0.000 0.835 280 N CB 0.384 38.893 38.487 0.036 0.000 1.066 280 N HN -0.022 nan 8.380 nan 0.000 0.486 281 P HA 0.057 nan 4.420 nan 0.000 0.267 281 P C -0.761 176.570 177.300 0.052 0.000 1.209 281 P CA 0.017 63.137 63.100 0.034 0.000 0.763 281 P CB 0.607 32.308 31.700 0.003 0.000 0.816 282 T N 4.191 118.779 114.554 0.056 0.000 2.897 282 T HA 0.403 4.753 4.350 -0.001 0.000 0.294 282 T C 0.521 175.250 174.700 0.049 0.000 1.004 282 T CA -0.036 62.110 62.100 0.077 0.000 1.106 282 T CB 0.216 69.135 68.868 0.085 0.000 0.949 282 T HN 0.200 nan 8.240 nan 0.000 0.520 283 I N 2.307 122.919 120.570 0.069 0.000 2.418 283 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 283 I C 0.080 176.241 176.117 0.073 0.000 1.008 283 I CA -0.644 60.661 61.300 0.008 0.000 1.104 283 I CB 1.914 39.919 38.000 0.007 0.000 1.264 283 I HN 0.503 nan 8.210 nan 0.000 0.438 284 T N 4.706 119.269 114.554 0.014 0.000 2.770 284 T HA 0.386 4.736 4.350 -0.001 0.000 0.283 284 T C -0.949 173.782 174.700 0.053 0.000 0.988 284 T CA -0.365 61.806 62.100 0.117 0.000 0.957 284 T CB 0.529 69.462 68.868 0.109 0.000 0.930 284 T HN 0.266 nan 8.240 nan 0.000 0.443 285 W N 2.522 123.865 121.300 0.070 0.000 2.512 285 W HA 0.436 5.096 4.660 0.000 0.000 0.335 285 W C 0.758 177.342 176.519 0.109 0.000 1.088 285 W CA -0.875 56.517 57.345 0.079 0.000 1.236 285 W CB 0.587 30.065 29.460 0.030 0.000 1.307 285 W HN 0.474 nan 8.180 nan 0.000 0.567 286 N N 1.314 120.234 118.700 0.367 0.000 2.529 286 N HA -0.002 4.738 4.740 -0.001 0.000 0.278 286 N C 0.787 176.401 175.510 0.173 0.000 1.146 286 N CA -0.035 53.197 53.050 0.305 0.000 0.980 286 N CB 1.794 40.531 38.487 0.416 0.000 1.124 286 N HN 0.487 nan 8.380 nan 0.000 0.458 287 V N 4.286 124.197 119.914 -0.006 0.000 2.568 287 V HA -0.176 3.944 4.120 -0.001 0.000 0.253 287 V C 1.509 177.364 176.094 -0.399 0.000 1.072 287 V CA 1.659 63.755 62.300 -0.340 0.000 1.084 287 V CB -0.789 30.505 31.823 -0.882 0.000 0.676 287 V HN 0.686 nan 8.190 nan 0.000 0.469 288 H N -1.155 117.910 119.070 -0.009 0.000 2.539 288 H HA 0.149 4.704 4.556 -0.000 0.000 0.267 288 H C 0.543 175.500 175.328 -0.619 0.000 0.982 288 H CA 0.310 56.310 56.048 -0.081 0.000 1.146 288 H CB 0.014 29.971 29.762 0.325 0.000 1.382 288 H HN 0.429 nan 8.280 nan 0.000 0.577 289 D N 1.571 121.643 120.400 -0.546 0.000 2.346 289 D HA -0.080 4.560 4.640 -0.001 0.000 0.260 289 D C 1.003 177.047 176.300 -0.426 0.000 1.252 289 D CA -0.033 53.446 54.000 -0.869 0.000 0.895 289 D CB 0.352 41.093 40.800 -0.097 0.000 1.097 289 D HN 0.085 nan 8.370 nan 0.000 0.489 290 N N 2.864 121.295 118.700 -0.449 0.000 2.571 290 N HA -0.096 4.644 4.740 -0.001 0.000 0.189 290 N C 0.840 176.290 175.510 -0.100 0.000 1.154 290 N CA 0.781 53.712 53.050 -0.198 0.000 0.907 290 N CB 0.209 38.643 38.487 -0.089 0.000 0.977 290 N HN 0.479 nan 8.380 nan 0.000 0.449 291 Q N -0.869 118.903 119.800 -0.047 0.000 2.247 291 Q HA 0.101 4.440 4.340 -0.001 0.000 0.204 291 Q C 1.480 177.508 176.000 0.047 0.000 0.872 291 Q CA -0.233 55.603 55.803 0.055 0.000 0.951 291 Q CB 0.480 29.241 28.738 0.038 0.000 1.099 291 Q HN 0.483 nan 8.270 nan 0.000 0.501 292 R N 0.189 120.603 120.500 -0.142 0.000 2.090 292 R HA 0.004 4.343 4.340 -0.001 0.000 0.228 292 R C 1.635 177.541 176.300 -0.658 0.000 1.110 292 R CA 0.864 56.590 56.100 -0.625 0.000 0.973 292 R CB 0.091 30.200 30.300 -0.317 0.000 0.869 292 R HN 0.049 nan 8.270 nan 0.000 0.440 293 R N -0.039 120.249 120.500 -0.354 0.000 2.121 293 R HA 0.105 4.444 4.340 -0.001 0.000 0.206 293 R C -0.210 175.965 176.300 -0.207 0.000 1.094 293 R CA 0.632 56.537 56.100 -0.325 0.000 1.055 293 R CB 0.245 30.342 30.300 -0.337 0.000 0.964 293 R HN 0.158 nan 8.270 nan 0.000 0.473 294 D N -0.235 120.074 120.400 -0.150 0.000 2.381 294 D HA 0.022 4.662 4.640 -0.001 0.000 0.235 294 D C 0.302 176.589 176.300 -0.022 0.000 1.068 294 D CA -0.439 53.514 54.000 -0.079 0.000 0.832 294 D CB 0.738 41.511 40.800 -0.045 0.000 1.101 294 D HN 0.174 nan 8.370 nan 0.000 0.515 295 W N 4.641 125.761 121.300 -0.299 0.000 2.421 295 W HA -0.111 4.548 4.660 -0.001 0.000 0.270 295 W C -0.053 176.520 176.519 0.089 0.000 1.233 295 W CA 0.181 57.444 57.345 -0.136 0.000 1.226 295 W CB 0.139 29.497 29.460 -0.170 0.000 1.121 295 W HN 0.623 nan 8.180 nan 0.000 0.579 296 W N 0.217 121.563 121.300 0.078 0.000 3.290 296 W HA 0.290 4.950 4.660 -0.001 0.000 0.287 296 W C 1.831 178.320 176.519 -0.050 0.000 1.288 296 W CA 0.531 57.854 57.345 -0.036 0.000 1.725 296 W CB -1.361 28.115 29.460 0.026 0.000 1.103 296 W HN 0.194 nan 8.180 nan 0.000 0.670 297 G N 1.126 109.995 108.800 0.114 0.000 2.162 297 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 297 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 297 G C 0.359 175.280 174.900 0.036 0.000 0.976 297 G CA -0.049 45.079 45.100 0.047 0.000 0.655 297 G HN 0.149 nan 8.290 nan 0.000 0.533 298 N N 1.794 120.544 118.700 0.084 0.000 2.479 298 N HA 0.331 5.071 4.740 -0.001 0.000 0.257 298 N C -1.942 173.565 175.510 -0.005 0.000 1.232 298 N CA -0.720 52.370 53.050 0.067 0.000 0.920 298 N CB 0.859 39.415 38.487 0.115 0.000 1.105 298 N HN 0.246 nan 8.380 nan 0.000 0.444 299 P HA 0.064 nan 4.420 nan 0.000 0.275 299 P C -0.468 176.789 177.300 -0.071 0.000 1.228 299 P CA -0.250 62.825 63.100 -0.042 0.000 0.786 299 P CB 0.729 32.432 31.700 0.006 0.000 0.927 300 V N 3.900 123.759 119.914 -0.092 0.000 2.432 300 V HA 0.046 4.166 4.120 -0.001 0.000 0.271 300 V C 0.988 177.012 176.094 -0.116 0.000 1.046 300 V CA -0.567 61.612 62.300 -0.202 0.000 0.945 300 V CB 0.889 32.518 31.823 -0.324 0.000 0.992 300 V HN 0.435 nan 8.190 nan 0.000 0.471 301 V N 4.928 124.771 119.914 -0.119 0.000 2.673 301 V HA 0.152 4.272 4.120 -0.001 0.000 0.303 301 V C -1.280 174.832 176.094 0.029 0.000 1.046 301 V CA -0.724 61.554 62.300 -0.036 0.000 1.126 301 V CB 0.298 32.111 31.823 -0.016 0.000 0.934 301 V HN 0.694 nan 8.190 nan 0.000 0.487 302 P HA -0.116 nan 4.420 nan 0.000 0.218 302 P C 1.952 179.346 177.300 0.157 0.000 1.148 302 P CA 1.920 65.124 63.100 0.172 0.000 0.822 302 P CB -0.053 31.721 31.700 0.124 0.000 0.784 303 S N -2.370 113.381 115.700 0.085 0.000 2.419 303 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 303 S C 1.925 176.546 174.600 0.035 0.000 1.016 303 S CA 0.492 58.721 58.200 0.048 0.000 0.974 303 S CB -1.756 61.451 63.200 0.011 0.000 0.786 303 S HN 0.208 nan 8.310 nan 0.000 0.492 304 W N 1.236 122.450 121.300 -0.143 0.000 2.374 304 W HA -0.051 4.609 4.660 -0.000 0.000 0.288 304 W C 1.468 177.938 176.519 -0.083 0.000 1.218 304 W CA 1.169 58.390 57.345 -0.207 0.000 1.245 304 W CB -0.223 28.985 29.460 -0.421 0.000 1.126 304 W HN 0.324 nan 8.180 nan 0.000 0.545 305 Y N -1.089 119.388 120.300 0.296 0.000 2.448 305 Y HA -0.024 4.526 4.550 -0.000 0.000 0.289 305 Y C 2.731 178.676 175.900 0.075 0.000 1.114 305 Y CA 1.671 59.893 58.100 0.204 0.000 1.235 305 Y CB -0.970 37.605 38.460 0.190 0.000 1.045 305 Y HN -0.003 nan 8.280 nan 0.000 0.554 306 T N -3.665 110.991 114.554 0.170 0.000 3.023 306 T HA 0.119 4.469 4.350 -0.001 0.000 0.249 306 T C 0.420 175.114 174.700 -0.010 0.000 1.050 306 T CA 0.060 62.209 62.100 0.081 0.000 1.088 306 T CB 0.137 69.050 68.868 0.074 0.000 0.946 306 T HN -0.141 nan 8.240 nan 0.000 0.480 307 E N 1.603 121.756 120.200 -0.079 0.000 2.191 307 E HA 0.783 5.132 4.350 -0.001 0.000 0.278 307 E C -0.601 175.843 176.600 -0.260 0.000 0.972 307 E CA -0.523 55.794 56.400 -0.140 0.000 0.804 307 E CB 1.810 31.431 29.700 -0.131 0.000 1.110 307 E HN 0.566 nan 8.360 nan 0.000 0.394 308 A N 1.638 124.341 122.820 -0.196 0.000 2.586 308 A HA 0.567 4.887 4.320 -0.001 0.000 0.290 308 A C -0.765 176.760 177.584 -0.098 0.000 1.086 308 A CA -0.716 51.194 52.037 -0.213 0.000 0.665 308 A CB 1.222 20.109 19.000 -0.189 0.000 1.279 308 A HN 0.400 nan 8.150 nan 0.000 0.423 309 S N 0.885 116.563 115.700 -0.037 0.000 2.565 309 S HA 0.343 4.813 4.470 -0.001 0.000 0.274 309 S C 0.111 174.713 174.600 0.003 0.000 1.309 309 S CA -0.468 57.754 58.200 0.037 0.000 1.043 309 S CB 0.639 63.961 63.200 0.204 0.000 0.939 309 S HN 0.554 nan 8.310 nan 0.000 0.504 310 K N 1.288 121.683 120.400 -0.008 0.000 2.440 310 K HA 0.206 4.525 4.320 -0.001 0.000 0.270 310 K C 0.074 176.644 176.600 -0.049 0.000 0.980 310 K CA -0.182 56.080 56.287 -0.042 0.000 0.953 310 K CB 0.191 32.668 32.500 -0.038 0.000 0.925 310 K HN 0.460 nan 8.250 nan 0.000 0.497 311 V N 0.032 119.879 119.914 -0.113 0.000 2.864 311 V HA 0.560 4.680 4.120 -0.001 0.000 0.314 311 V C -0.650 175.367 176.094 -0.129 0.000 1.073 311 V CA -1.164 61.058 62.300 -0.129 0.000 0.956 311 V CB 1.344 33.039 31.823 -0.214 0.000 1.023 311 V HN 0.557 nan 8.190 nan 0.000 0.435 312 L N 2.672 123.831 121.223 -0.107 0.000 2.344 312 L HA 0.596 4.936 4.340 -0.001 0.000 0.272 312 L C 0.088 176.897 176.870 -0.101 0.000 1.035 312 L CA -0.753 54.032 54.840 -0.092 0.000 0.807 312 L CB 1.506 43.525 42.059 -0.066 0.000 1.237 312 L HN 0.981 nan 8.230 nan 0.000 0.442 313 D N 0.683 121.032 120.400 -0.085 0.000 2.447 313 D HA 0.141 4.780 4.640 -0.001 0.000 0.265 313 D C 0.840 177.108 176.300 -0.053 0.000 1.250 313 D CA -0.426 53.530 54.000 -0.074 0.000 1.046 313 D CB 0.664 41.425 40.800 -0.065 0.000 1.095 313 D HN 0.358 nan 8.370 nan 0.000 0.555 314 L N -0.820 120.381 121.223 -0.037 0.000 2.465 314 L HA -0.017 4.323 4.340 -0.001 0.000 0.224 314 L C 0.870 177.749 176.870 0.015 0.000 1.145 314 L CA 0.808 55.642 54.840 -0.011 0.000 0.834 314 L CB -0.311 41.754 42.059 0.011 0.000 0.944 314 L HN 0.331 nan 8.230 nan 0.000 0.451 315 D N -0.017 120.385 120.400 0.002 0.000 2.339 315 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 315 D C 1.602 177.903 176.300 0.002 0.000 1.050 315 D CA 0.900 54.905 54.000 0.009 0.000 0.856 315 D CB 0.679 41.479 40.800 0.001 0.000 0.922 315 D HN 0.318 nan 8.370 nan 0.000 0.518 316 G N 1.192 109.987 108.800 -0.009 0.000 2.143 316 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.249 316 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.249 316 G C 0.199 175.085 174.900 -0.023 0.000 0.981 316 G CA -0.340 44.752 45.100 -0.014 0.000 0.665 316 G HN 0.225 nan 8.290 nan 0.000 0.528 317 N N -0.105 118.577 118.700 -0.030 0.000 2.509 317 N HA 0.446 5.185 4.740 -0.001 0.000 0.287 317 N C 0.521 176.000 175.510 -0.051 0.000 1.121 317 N CA -0.379 52.650 53.050 -0.036 0.000 0.977 317 N CB 1.926 40.393 38.487 -0.033 0.000 1.167 317 N HN 0.031 nan 8.380 nan 0.000 0.476 318 V N 2.472 122.355 119.914 -0.053 0.000 2.599 318 V HA -0.059 4.060 4.120 -0.001 0.000 0.300 318 V C 0.859 176.903 176.094 -0.084 0.000 1.034 318 V CA -0.010 62.249 62.300 -0.068 0.000 1.115 318 V CB 0.347 32.134 31.823 -0.060 0.000 0.934 318 V HN 0.457 nan 8.190 nan 0.000 0.485 319 Q N 3.065 122.796 119.800 -0.115 0.000 2.337 319 Q HA 0.121 4.461 4.340 -0.001 0.000 0.270 319 Q C 0.016 175.942 176.000 -0.123 0.000 1.002 319 Q CA -0.122 55.600 55.803 -0.136 0.000 0.888 319 Q CB 0.732 29.347 28.738 -0.205 0.000 1.222 319 Q HN 0.685 nan 8.270 nan 0.000 0.400 320 E N 1.346 121.484 120.200 -0.105 0.000 2.413 320 E HA 0.056 4.406 4.350 -0.001 0.000 0.263 320 E C -0.056 176.484 176.600 -0.101 0.000 1.015 320 E CA -0.026 56.321 56.400 -0.088 0.000 0.916 320 E CB 0.457 30.114 29.700 -0.072 0.000 0.947 320 E HN 0.308 nan 8.360 nan 0.000 0.440 321 I N 3.520 124.039 120.570 -0.084 0.000 2.529 321 I HA 0.145 4.314 4.170 -0.001 0.000 0.284 321 I C 0.318 176.395 176.117 -0.067 0.000 1.082 321 I CA -0.086 61.165 61.300 -0.081 0.000 1.406 321 I CB 0.165 38.127 38.000 -0.063 0.000 1.405 321 I HN 0.444 nan 8.210 nan 0.000 0.548 322 I N 6.352 126.882 120.570 -0.066 0.000 2.406 322 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 322 I C -0.060 176.035 176.117 -0.035 0.000 0.999 322 I CA -0.643 60.627 61.300 -0.049 0.000 1.124 322 I CB 1.555 39.524 38.000 -0.053 0.000 1.289 322 I HN 0.238 nan 8.210 nan 0.000 0.441 323 L N 5.793 127.000 121.223 -0.027 0.000 2.416 323 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 323 L C 0.774 177.636 176.870 -0.013 0.000 1.161 323 L CA -0.216 54.614 54.840 -0.017 0.000 0.845 323 L CB 0.340 42.392 42.059 -0.013 0.000 1.119 323 L HN 0.618 nan 8.230 nan 0.000 0.464 324 R N 1.304 121.801 120.500 -0.006 0.000 2.442 324 R HA 0.069 4.409 4.340 -0.001 0.000 0.291 324 R C 0.792 177.087 176.300 -0.007 0.000 1.069 324 R CA 0.361 56.458 56.100 -0.007 0.000 1.022 324 R CB 0.848 31.149 30.300 0.002 0.000 0.976 324 R HN 0.833 nan 8.270 nan 0.000 0.443 325 T N -0.897 113.649 114.554 -0.014 0.000 2.990 325 T HA 0.093 4.443 4.350 -0.001 0.000 0.249 325 T C 0.282 174.972 174.700 -0.016 0.000 1.039 325 T CA -0.322 61.771 62.100 -0.011 0.000 1.036 325 T CB 0.199 69.059 68.868 -0.012 0.000 0.994 325 T HN 0.471 nan 8.240 nan 0.000 0.489 326 D N 2.780 123.158 120.400 -0.036 0.000 2.362 326 D HA 0.212 4.851 4.640 -0.001 0.000 0.238 326 D C -0.030 176.245 176.300 -0.042 0.000 1.212 326 D CA -0.051 53.910 54.000 -0.065 0.000 0.902 326 D CB 0.249 40.971 40.800 -0.130 0.000 1.180 326 D HN 0.236 nan 8.370 nan 0.000 0.445 327 D N -0.467 119.909 120.400 -0.039 0.000 2.419 327 D HA 0.017 4.657 4.640 -0.001 0.000 0.236 327 D C 0.125 176.506 176.300 0.135 0.000 1.165 327 D CA 0.349 54.391 54.000 0.071 0.000 0.882 327 D CB 0.401 41.304 40.800 0.171 0.000 1.201 327 D HN 0.075 nan 8.370 nan 0.000 0.443 328 S N 0.674 116.463 115.700 0.148 0.000 2.457 328 S HA 0.076 4.546 4.470 -0.001 0.000 0.289 328 S C 1.052 175.701 174.600 0.080 0.000 1.163 328 S CA -0.653 57.612 58.200 0.108 0.000 1.078 328 S CB 1.171 64.391 63.200 0.034 0.000 0.987 328 S HN 0.445 nan 8.310 nan 0.000 0.482 329 E N 3.764 123.985 120.200 0.035 0.000 2.097 329 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 329 E C 1.766 178.023 176.600 -0.573 0.000 1.000 329 E CA 1.583 57.786 56.400 -0.327 0.000 0.804 329 E CB -0.170 29.352 29.700 -0.296 0.000 0.740 329 E HN 0.857 nan 8.360 nan 0.000 0.454 330 L N 0.904 121.676 121.223 -0.752 0.000 1.989 330 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 330 L C 2.346 179.100 176.870 -0.194 0.000 1.071 330 L CA 1.771 56.270 54.840 -0.568 0.000 0.749 330 L CB -0.255 41.642 42.059 -0.269 0.000 0.890 330 L HN 0.147 nan 8.230 nan 0.000 0.431 331 E N -0.252 119.889 120.200 -0.098 0.000 2.077 331 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 331 E C 2.181 178.795 176.600 0.024 0.000 0.989 331 E CA 1.817 58.214 56.400 -0.005 0.000 0.800 331 E CB -0.539 29.178 29.700 0.028 0.000 0.746 331 E HN 0.663 nan 8.360 nan 0.000 0.452 332 V N -0.541 119.375 119.914 0.003 0.000 3.041 332 V HA -0.043 4.077 4.120 -0.001 0.000 0.260 332 V C 2.067 178.219 176.094 0.097 0.000 1.105 332 V CA 1.866 64.214 62.300 0.079 0.000 1.125 332 V CB -0.602 31.267 31.823 0.077 0.000 0.730 332 V HN 0.269 nan 8.190 nan 0.000 0.479 333 T N -0.691 113.847 114.554 -0.027 0.000 3.056 333 T HA 0.255 4.605 4.350 -0.001 0.000 0.241 333 T C 1.578 176.293 174.700 0.025 0.000 1.006 333 T CA 1.021 63.116 62.100 -0.009 0.000 1.115 333 T CB 0.020 68.816 68.868 -0.120 0.000 0.939 333 T HN 0.686 nan 8.240 nan 0.000 0.462 334 I N -1.054 119.526 120.570 0.016 0.000 4.338 334 I HA 0.582 4.752 4.170 -0.001 0.000 0.329 334 I C 0.999 177.155 176.117 0.064 0.000 1.378 334 I CA -0.910 60.418 61.300 0.046 0.000 1.170 334 I CB 0.076 38.114 38.000 0.063 0.000 1.206 334 I HN 0.215 nan 8.210 nan 0.000 0.432 335 G N 0.924 109.759 108.800 0.057 0.000 2.653 335 G HA2 0.394 4.354 3.960 -0.001 0.000 0.265 335 G HA3 0.394 4.354 3.960 -0.001 0.000 0.265 335 G C 1.050 176.002 174.900 0.087 0.000 1.237 335 G CA 0.164 45.304 45.100 0.066 0.000 0.946 335 G HN 0.299 nan 8.290 nan 0.000 0.522 336 A N -0.829 122.040 122.820 0.081 0.000 1.986 336 A HA -0.049 4.271 4.320 -0.001 0.000 0.220 336 A C 1.583 179.230 177.584 0.106 0.000 1.171 336 A CA 1.946 54.036 52.037 0.088 0.000 0.640 336 A CB -0.100 18.943 19.000 0.072 0.000 0.811 336 A HN 0.522 nan 8.150 nan 0.000 0.451 337 D N -0.731 119.733 120.400 0.107 0.000 2.424 337 D HA 0.231 4.871 4.640 -0.001 0.000 0.220 337 D C 0.790 177.184 176.300 0.157 0.000 1.150 337 D CA 0.429 54.502 54.000 0.122 0.000 0.831 337 D CB 0.281 41.140 40.800 0.098 0.000 0.981 337 D HN 0.379 nan 8.370 nan 0.000 0.500 338 G N 0.438 109.337 108.800 0.165 0.000 2.547 338 G HA2 0.450 4.410 3.960 -0.001 0.000 0.291 338 G HA3 0.450 4.410 3.960 -0.001 0.000 0.291 338 G C -1.046 174.028 174.900 0.290 0.000 1.211 338 G CA -0.293 44.928 45.100 0.201 0.000 0.950 338 G HN 0.084 nan 8.290 nan 0.000 0.504 339 F N 0.258 120.284 119.950 0.126 0.000 2.628 339 F HA 0.583 5.109 4.527 -0.000 0.000 0.309 339 F C -0.308 175.589 175.800 0.162 0.000 1.108 339 F CA -0.715 57.320 58.000 0.058 0.000 0.971 339 F CB 2.038 41.007 39.000 -0.052 0.000 1.279 339 F HN 0.779 nan 8.300 nan 0.000 0.441 340 S N 4.513 119.749 115.700 -0.774 0.000 2.579 340 S HA 0.867 5.337 4.470 -0.001 0.000 0.272 340 S C -1.324 172.790 174.600 -0.810 0.000 1.141 340 S CA -0.718 57.138 58.200 -0.573 0.000 0.843 340 S CB 1.928 65.003 63.200 -0.208 0.000 1.122 340 S HN 0.951 nan 8.310 nan 0.000 0.468 341 F N -1.045 118.665 119.950 -0.400 0.000 2.593 341 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 341 F C 0.830 176.590 175.800 -0.067 0.000 1.060 341 F CA -0.956 56.883 58.000 -0.268 0.000 0.940 341 F CB 1.098 40.061 39.000 -0.062 0.000 1.268 341 F HN 0.490 nan 8.300 nan 0.000 0.475 342 T N -0.400 114.265 114.554 0.185 0.000 2.953 342 T HA 0.221 4.571 4.350 -0.001 0.000 0.247 342 T C 0.467 175.352 174.700 0.308 0.000 1.029 342 T CA 0.589 62.783 62.100 0.156 0.000 1.144 342 T CB -0.112 68.792 68.868 0.061 0.000 0.870 342 T HN 0.447 nan 8.240 nan 0.000 0.446 343 R N 1.066 121.748 120.500 0.303 0.000 2.480 343 R HA 0.678 5.017 4.340 -0.001 0.000 0.306 343 R C -0.700 175.607 176.300 0.012 0.000 0.958 343 R CA -0.567 55.648 56.100 0.191 0.000 0.861 343 R CB 1.520 31.861 30.300 0.069 0.000 1.171 343 R HN 0.258 nan 8.270 nan 0.000 0.445 344 A N 1.570 124.237 122.820 -0.255 0.000 2.567 344 A HA 0.367 4.686 4.320 -0.001 0.000 0.240 344 A C 1.364 178.751 177.584 -0.328 0.000 1.053 344 A CA 1.066 52.651 52.037 -0.754 0.000 0.755 344 A CB -0.368 18.301 19.000 -0.552 0.000 0.978 344 A HN 1.014 nan 8.150 nan 0.000 0.507 345 G N 1.414 110.038 108.800 -0.293 0.000 2.184 345 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.264 345 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.264 345 G C 0.016 174.885 174.900 -0.052 0.000 0.975 345 G CA 0.596 45.619 45.100 -0.129 0.000 0.642 345 G HN 1.071 nan 8.290 nan 0.000 0.536 346 D N -0.018 120.365 120.400 -0.028 0.000 2.349 346 D HA 0.514 5.153 4.640 -0.001 0.000 0.232 346 D C 1.222 177.559 176.300 0.061 0.000 1.071 346 D CA -0.493 53.516 54.000 0.014 0.000 0.832 346 D CB 1.402 42.208 40.800 0.010 0.000 1.086 346 D HN 0.117 nan 8.370 nan 0.000 0.504 347 E N 2.657 122.899 120.200 0.071 0.000 2.150 347 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 347 E C -0.302 176.333 176.600 0.059 0.000 0.985 347 E CA 0.803 57.275 56.400 0.120 0.000 0.814 347 E CB 0.045 29.811 29.700 0.109 0.000 0.752 347 E HN 0.394 nan 8.360 nan 0.000 0.466 348 D N -0.048 120.363 120.400 0.017 0.000 2.417 348 D HA 0.278 4.917 4.640 -0.001 0.000 0.250 348 D C 0.755 177.016 176.300 -0.066 0.000 1.166 348 D CA 1.296 55.283 54.000 -0.022 0.000 0.881 348 D CB 0.797 41.589 40.800 -0.012 0.000 1.164 348 D HN 0.384 nan 8.370 nan 0.000 0.467 349 G N 1.835 110.543 108.800 -0.153 0.000 2.136 349 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 349 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 349 G C 0.387 174.976 174.900 -0.518 0.000 0.989 349 G CA 0.242 45.182 45.100 -0.267 0.000 0.682 349 G HN 0.484 nan 8.290 nan 0.000 0.522 350 S N -0.891 114.516 115.700 -0.487 0.000 2.690 350 S HA 0.821 5.290 4.470 -0.001 0.000 0.291 350 S C -0.806 173.293 174.600 -0.836 0.000 1.138 350 S CA -0.422 57.423 58.200 -0.592 0.000 1.013 350 S CB 1.193 64.273 63.200 -0.200 0.000 1.053 350 S HN 0.339 nan 8.310 nan 0.000 0.539 351 Y N 0.735 120.810 120.300 -0.374 0.000 2.373 351 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 351 Y C 0.128 175.872 175.900 -0.260 0.000 0.979 351 Y CA -0.727 57.260 58.100 -0.189 0.000 1.080 351 Y CB 1.176 39.546 38.460 -0.149 0.000 1.190 351 Y HN 0.604 nan 8.280 nan 0.000 0.446 352 H N 1.790 120.990 119.070 0.218 0.000 2.587 352 H HA 0.361 4.917 4.556 -0.001 0.000 0.325 352 H C 0.772 176.213 175.328 0.188 0.000 1.012 352 H CA -0.283 55.918 56.048 0.255 0.000 1.213 352 H CB 1.773 31.672 29.762 0.229 0.000 1.431 352 H HN 1.001 nan 8.280 nan 0.000 0.492 353 G N 3.670 112.627 108.800 0.261 0.000 2.225 353 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.267 353 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.267 353 G C 0.039 175.029 174.900 0.150 0.000 1.024 353 G CA 0.919 46.129 45.100 0.184 0.000 0.784 353 G HN 0.776 nan 8.290 nan 0.000 0.507 354 Q N -2.319 117.568 119.800 0.145 0.000 2.685 354 Q HA 0.802 5.142 4.340 -0.001 0.000 0.301 354 Q C -0.238 175.791 176.000 0.050 0.000 0.924 354 Q CA -0.629 55.239 55.803 0.109 0.000 0.755 354 Q CB 0.739 29.553 28.738 0.127 0.000 1.470 354 Q HN 1.261 nan 8.270 nan 0.000 0.434 355 A N 1.003 123.827 122.820 0.008 0.000 2.246 355 A HA 0.685 5.005 4.320 -0.001 0.000 0.291 355 A C 0.207 177.573 177.584 -0.363 0.000 1.103 355 A CA 0.017 51.997 52.037 -0.095 0.000 0.844 355 A CB 0.562 19.570 19.000 0.014 0.000 1.136 355 A HN 0.838 nan 8.150 nan 0.000 0.500 356 S N -0.174 115.171 115.700 -0.593 0.000 2.617 356 S HA 0.382 4.851 4.470 -0.001 0.000 0.259 356 S C 0.038 174.412 174.600 -0.376 0.000 1.301 356 S CA 0.115 57.696 58.200 -1.032 0.000 0.984 356 S CB 0.384 63.137 63.200 -0.744 0.000 0.954 356 S HN 0.752 nan 8.310 nan 0.000 0.572 357 K N -0.508 119.728 120.400 -0.273 0.000 3.407 357 K HA -0.185 4.135 4.320 -0.001 0.000 0.312 357 K C 0.910 177.294 176.600 -0.360 0.000 1.302 357 K CA 1.172 57.371 56.287 -0.146 0.000 0.931 357 K CB -2.381 30.113 32.500 -0.009 0.000 1.257 357 K HN 1.944 nan 8.250 nan 0.000 0.454 358 G N -0.548 108.074 108.800 -0.297 0.000 2.144 358 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 358 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 358 G C -0.125 174.532 174.900 -0.405 0.000 0.988 358 G CA 0.051 44.949 45.100 -0.336 0.000 0.659 358 G HN 0.145 nan 8.290 nan 0.000 0.522 359 F N 0.693 120.625 119.950 -0.030 0.000 2.432 359 F HA 0.773 5.300 4.527 0.000 0.000 0.329 359 F C 0.744 176.538 175.800 -0.011 0.000 1.076 359 F CA -0.711 57.278 58.000 -0.018 0.000 1.018 359 F CB 1.564 40.547 39.000 -0.029 0.000 1.201 359 F HN -0.096 nan 8.300 nan 0.000 0.489 360 K N 1.187 121.728 120.400 0.236 0.000 2.352 360 K HA 0.601 4.920 4.320 -0.001 0.000 0.240 360 K C -1.077 175.595 176.600 0.119 0.000 1.017 360 K CA -1.013 55.359 56.287 0.142 0.000 0.851 360 K CB 1.985 34.552 32.500 0.112 0.000 1.261 360 K HN 0.443 nan 8.250 nan 0.000 0.451 361 L N 1.725 123.001 121.223 0.088 0.000 2.455 361 L HA 0.135 4.475 4.340 -0.001 0.000 0.272 361 L C 1.006 177.910 176.870 0.057 0.000 1.174 361 L CA -0.199 54.681 54.840 0.067 0.000 0.869 361 L CB 0.322 42.422 42.059 0.069 0.000 1.130 361 L HN 0.751 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.823 108.800 0.038 0.000 5.446 362 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.118 45.100 0.030 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925