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 3eck_1_C 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 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 5 I N 6.098 126.663 120.570 -0.008 0.000 2.379 5 I HA 0.187 4.358 4.170 0.002 0.000 0.290 5 I C -2.060 174.053 176.117 -0.007 0.000 1.063 5 I CA -1.561 59.727 61.300 -0.019 0.000 1.351 5 I CB 0.878 38.870 38.000 -0.014 0.000 1.410 5 I HN -0.004 nan 8.210 nan 0.000 0.505 6 P HA 0.073 nan 4.420 nan 0.000 0.274 6 P C -0.865 176.401 177.300 -0.057 0.000 1.231 6 P CA -0.667 62.407 63.100 -0.043 0.000 0.790 6 P CB 0.804 32.468 31.700 -0.060 0.000 0.951 7 K N 2.991 123.365 120.400 -0.044 0.000 2.316 7 K HA 0.276 4.598 4.320 0.002 0.000 0.289 7 K C -2.093 174.440 176.600 -0.111 0.000 1.070 7 K CA -1.623 54.633 56.287 -0.051 0.000 0.928 7 K CB -0.368 32.128 32.500 -0.006 0.000 1.039 7 K HN 0.291 nan 8.250 nan 0.000 0.480 8 P HA -0.056 nan 4.420 nan 0.000 0.269 8 P C 0.548 177.779 177.300 -0.115 0.000 1.215 8 P CA -0.490 62.450 63.100 -0.268 0.000 0.780 8 P CB 0.840 32.162 31.700 -0.630 0.000 0.898 9 V N 0.837 120.699 119.914 -0.086 0.000 2.453 9 V HA -0.126 3.995 4.120 0.002 0.000 0.247 9 V C 1.247 177.335 176.094 -0.009 0.000 1.048 9 V CA 1.690 63.968 62.300 -0.037 0.000 1.049 9 V CB -1.214 30.590 31.823 -0.033 0.000 0.672 9 V HN 0.683 nan 8.190 nan 0.000 0.457 10 A N 2.223 125.035 122.820 -0.013 0.000 2.498 10 A HA 0.345 4.667 4.320 0.002 0.000 0.239 10 A C -1.932 175.734 177.584 0.137 0.000 1.068 10 A CA -0.745 51.320 52.037 0.046 0.000 0.766 10 A CB -0.508 18.522 19.000 0.050 0.000 1.003 10 A HN 0.323 nan 8.150 nan 0.000 0.497 11 P HA 0.307 nan 4.420 nan 0.000 0.271 11 P C -0.158 177.152 177.300 0.016 0.000 1.218 11 P CA 0.054 63.188 63.100 0.057 0.000 0.780 11 P CB 0.778 32.475 31.700 -0.005 0.000 0.901 12 A N 5.177 127.903 122.820 -0.158 0.000 2.445 12 A HA 0.394 4.715 4.320 0.002 0.000 0.242 12 A C -1.850 175.494 177.584 -0.399 0.000 1.075 12 A CA -1.147 50.527 52.037 -0.605 0.000 0.777 12 A CB -1.196 17.439 19.000 -0.609 0.000 1.013 12 A HN 0.454 nan 8.150 nan 0.000 0.493 13 P HA 0.060 nan 4.420 nan 0.000 0.271 13 P C -0.830 176.315 177.300 -0.259 0.000 1.218 13 P CA -0.161 62.760 63.100 -0.297 0.000 0.780 13 P CB 0.555 32.041 31.700 -0.357 0.000 0.901 14 D N 2.498 122.796 120.400 -0.169 0.000 2.352 14 D HA 0.188 4.830 4.640 0.002 0.000 0.245 14 D C -0.210 176.015 176.300 -0.124 0.000 1.224 14 D CA -0.191 53.718 54.000 -0.151 0.000 0.879 14 D CB -0.432 40.306 40.800 -0.104 0.000 1.057 14 D HN 0.192 nan 8.370 nan 0.000 0.491 15 I N 5.006 125.465 120.570 -0.184 0.000 2.342 15 I HA 0.075 4.246 4.170 0.002 0.000 0.291 15 I C 1.569 177.600 176.117 -0.143 0.000 1.010 15 I CA -0.632 60.583 61.300 -0.142 0.000 1.308 15 I CB 1.669 39.508 38.000 -0.269 0.000 1.400 15 I HN 0.315 nan 8.210 nan 0.000 0.488 16 L N 6.004 127.195 121.223 -0.053 0.000 2.084 16 L HA 0.138 4.479 4.340 0.002 0.000 0.202 16 L C 0.684 177.539 176.870 -0.024 0.000 1.074 16 L CA 0.836 55.657 54.840 -0.032 0.000 0.757 16 L CB -0.165 41.895 42.059 0.003 0.000 0.918 16 L HN 0.704 nan 8.230 nan 0.000 0.444 17 R N -1.578 118.935 120.500 0.022 0.000 2.828 17 R HA 0.255 4.596 4.340 0.002 0.000 0.280 17 R C -0.877 175.500 176.300 0.128 0.000 1.020 17 R CA -0.845 55.287 56.100 0.053 0.000 0.855 17 R CB 0.130 30.427 30.300 -0.004 0.000 1.278 17 R HN 0.050 nan 8.270 nan 0.000 0.495 18 C N 0.115 119.429 119.300 0.022 0.000 2.657 18 C HA 0.729 5.190 4.460 0.002 0.000 0.420 18 C C 1.289 176.124 174.990 -0.259 0.000 1.323 18 C CA 0.355 59.172 59.018 -0.336 0.000 1.894 18 C CB 0.194 27.373 27.740 -0.935 0.000 2.681 18 C HN 0.934 nan 8.230 nan 0.000 0.613 19 A N 2.677 125.392 122.820 -0.174 0.000 1.964 19 A HA 0.596 4.917 4.320 0.002 0.000 0.198 19 A C 0.270 177.949 177.584 0.159 0.000 1.599 19 A CA 0.630 52.691 52.037 0.040 0.000 0.968 19 A CB 0.030 19.200 19.000 0.283 0.000 1.029 19 A HN 1.622 nan 8.150 nan 0.000 0.508 20 Y N -3.088 117.255 120.300 0.072 0.000 2.656 20 Y HA 0.753 5.305 4.550 0.003 0.000 0.334 20 Y C -0.780 175.175 175.900 0.091 0.000 1.179 20 Y CA -1.249 56.911 58.100 0.100 0.000 1.050 20 Y CB 0.646 39.207 38.460 0.168 0.000 1.308 20 Y HN 0.402 nan 8.280 nan 0.000 0.456 21 A N 1.609 124.514 122.820 0.141 0.000 2.355 21 A HA 0.628 4.949 4.320 0.002 0.000 0.324 21 A C -1.283 176.317 177.584 0.027 0.000 1.117 21 A CA -0.793 51.165 52.037 -0.131 0.000 0.785 21 A CB 1.581 20.493 19.000 -0.147 0.000 1.254 21 A HN 0.805 nan 8.150 nan 0.000 0.453 22 E N 2.339 122.482 120.200 -0.095 0.000 2.113 22 E HA 0.550 4.901 4.350 0.002 0.000 0.273 22 E C -1.542 174.957 176.600 -0.169 0.000 0.924 22 E CA -0.329 56.023 56.400 -0.080 0.000 0.764 22 E CB 0.675 30.360 29.700 -0.026 0.000 1.104 22 E HN 0.618 nan 8.360 nan 0.000 0.406 23 L N 4.624 125.730 121.223 -0.195 0.000 2.313 23 L HA 0.413 4.755 4.340 0.002 0.000 0.283 23 L C -0.415 176.378 176.870 -0.129 0.000 1.013 23 L CA -1.200 53.495 54.840 -0.242 0.000 0.816 23 L CB 1.814 43.659 42.059 -0.357 0.000 1.236 23 L HN 0.364 nan 8.230 nan 0.000 0.419 24 V N 4.124 124.004 119.914 -0.057 0.000 2.530 24 V HA 0.271 4.392 4.120 0.002 0.000 0.282 24 V C 0.248 176.413 176.094 0.119 0.000 1.048 24 V CA -0.433 61.875 62.300 0.013 0.000 0.997 24 V CB 1.425 33.253 31.823 0.009 0.000 0.987 24 V HN 0.552 nan 8.190 nan 0.000 0.477 25 V N 1.890 121.847 119.914 0.071 0.000 2.914 25 V HA 0.647 4.769 4.120 0.002 0.000 0.314 25 V C 0.705 176.818 176.094 0.032 0.000 1.084 25 V CA 0.161 62.511 62.300 0.084 0.000 0.963 25 V CB 1.675 33.556 31.823 0.097 0.000 1.025 25 V HN 0.836 nan 8.190 nan 0.000 0.432 26 T N -2.217 112.344 114.554 0.012 0.000 3.031 26 T HA 0.139 4.490 4.350 0.002 0.000 0.254 26 T C 0.424 175.124 174.700 0.000 0.000 1.060 26 T CA 1.119 63.216 62.100 -0.003 0.000 1.135 26 T CB -0.042 68.812 68.868 -0.023 0.000 0.896 26 T HN 0.807 nan 8.240 nan 0.000 0.472 27 D N 0.375 120.778 120.400 0.006 0.000 2.440 27 D HA 0.270 4.911 4.640 0.002 0.000 0.252 27 D C 0.575 176.891 176.300 0.027 0.000 1.180 27 D CA -0.587 53.419 54.000 0.010 0.000 0.894 27 D CB 1.759 42.561 40.800 0.002 0.000 1.111 27 D HN 0.032 nan 8.370 nan 0.000 0.544 28 L N 4.524 125.762 121.223 0.025 0.000 2.046 28 L HA -0.009 4.332 4.340 0.002 0.000 0.208 28 L C 2.191 179.088 176.870 0.044 0.000 1.077 28 L CA 2.211 57.071 54.840 0.034 0.000 0.747 28 L CB -0.389 41.682 42.059 0.020 0.000 0.896 28 L HN 0.527 nan 8.230 nan 0.000 0.432 29 A N -0.790 122.049 122.820 0.032 0.000 1.902 29 A HA -0.238 4.083 4.320 0.002 0.000 0.217 29 A C 2.338 179.951 177.584 0.047 0.000 1.181 29 A CA 1.957 54.013 52.037 0.033 0.000 0.623 29 A CB -0.470 18.541 19.000 0.020 0.000 0.818 29 A HN 0.466 nan 8.150 nan 0.000 0.443 30 K N -0.163 120.263 120.400 0.043 0.000 2.057 30 K HA -0.059 4.262 4.320 0.002 0.000 0.206 30 K C 2.354 179.010 176.600 0.092 0.000 1.050 30 K CA 1.432 57.748 56.287 0.049 0.000 0.935 30 K CB -0.181 32.331 32.500 0.020 0.000 0.715 30 K HN 0.423 nan 8.250 nan 0.000 0.439 31 S N 0.830 116.601 115.700 0.118 0.000 2.368 31 S HA -0.139 4.332 4.470 0.002 0.000 0.225 31 S C 1.886 176.675 174.600 0.315 0.000 1.030 31 S CA 1.007 59.351 58.200 0.240 0.000 0.999 31 S CB -0.153 63.189 63.200 0.236 0.000 0.844 31 S HN 0.293 nan 8.310 nan 0.000 0.459 32 R N 1.554 122.165 120.500 0.184 0.000 2.081 32 R HA -0.141 4.201 4.340 0.002 0.000 0.235 32 R C 2.157 178.531 176.300 0.123 0.000 1.131 32 R CA 1.719 57.907 56.100 0.147 0.000 0.960 32 R CB -0.418 29.925 30.300 0.073 0.000 0.856 32 R HN 0.386 nan 8.270 nan 0.000 0.436 33 N N -0.144 118.616 118.700 0.099 0.000 2.104 33 N HA -0.225 4.516 4.740 0.002 0.000 0.190 33 N C 1.530 177.075 175.510 0.058 0.000 1.024 33 N CA 1.585 54.672 53.050 0.062 0.000 0.853 33 N CB -0.307 38.213 38.487 0.055 0.000 1.008 33 N HN 0.226 nan 8.380 nan 0.000 0.424 34 F N -0.270 119.635 119.950 -0.074 0.000 2.060 34 F HA -0.068 4.461 4.527 0.003 0.000 0.295 34 F C 1.552 177.199 175.800 -0.255 0.000 1.120 34 F CA 1.480 59.354 58.000 -0.210 0.000 1.205 34 F CB -0.581 38.212 39.000 -0.345 0.000 0.986 34 F HN 0.079 nan 8.300 nan 0.000 0.470 35 Y N -0.968 119.349 120.300 0.029 0.000 2.337 35 Y HA -0.061 4.490 4.550 0.002 0.000 0.293 35 Y C 2.224 178.010 175.900 -0.190 0.000 1.123 35 Y CA 1.244 59.275 58.100 -0.115 0.000 1.201 35 Y CB -0.610 37.855 38.460 0.009 0.000 1.011 35 Y HN -0.091 nan 8.280 nan 0.000 0.545 36 V N -0.698 119.224 119.914 0.014 0.000 2.403 36 V HA -0.130 3.992 4.120 0.002 0.000 0.239 36 V C 1.649 177.674 176.094 -0.116 0.000 1.041 36 V CA 1.544 63.806 62.300 -0.065 0.000 1.051 36 V CB -0.389 31.420 31.823 -0.023 0.000 0.704 36 V HN 0.205 nan 8.190 nan 0.000 0.472 37 D N 0.453 120.801 120.400 -0.087 0.000 2.097 37 D HA -0.102 4.539 4.640 0.002 0.000 0.197 37 D C 2.133 178.343 176.300 -0.149 0.000 0.984 37 D CA 1.342 55.284 54.000 -0.096 0.000 0.826 37 D CB -0.157 40.611 40.800 -0.054 0.000 0.973 37 D HN 0.291 nan 8.370 nan 0.000 0.460 38 V N 0.905 120.688 119.914 -0.217 0.000 2.302 38 V HA -0.103 4.018 4.120 0.002 0.000 0.243 38 V C 2.479 178.366 176.094 -0.345 0.000 1.036 38 V CA 1.027 63.152 62.300 -0.292 0.000 1.020 38 V CB -0.323 31.256 31.823 -0.406 0.000 0.657 38 V HN 0.130 nan 8.190 nan 0.000 0.453 39 L N 0.143 121.099 121.223 -0.445 0.000 2.509 39 L HA 0.311 4.653 4.340 0.002 0.000 0.222 39 L C 1.765 178.441 176.870 -0.322 0.000 1.123 39 L CA 0.888 55.482 54.840 -0.411 0.000 0.856 39 L CB -0.331 41.421 42.059 -0.512 0.000 0.985 39 L HN 0.617 nan 8.230 nan 0.000 0.456 40 G N 0.763 109.389 108.800 -0.290 0.000 2.148 40 G HA2 -0.277 3.685 3.960 0.002 0.000 0.254 40 G HA3 -0.277 3.685 3.960 0.002 0.000 0.254 40 G C 0.295 174.926 174.900 -0.448 0.000 0.981 40 G CA -0.137 44.773 45.100 -0.316 0.000 0.670 40 G HN 0.210 nan 8.290 nan 0.000 0.528 41 L N 1.019 122.033 121.223 -0.348 0.000 2.483 41 L HA 0.285 4.626 4.340 0.002 0.000 0.275 41 L C 0.980 177.627 176.870 -0.372 0.000 1.220 41 L CA -0.392 54.252 54.840 -0.326 0.000 0.833 41 L CB 0.325 42.270 42.059 -0.190 0.000 1.102 41 L HN 0.199 nan 8.230 nan 0.000 0.490 42 H N 1.340 120.414 119.070 0.007 0.000 2.467 42 H HA 0.234 4.791 4.556 0.002 0.000 0.326 42 H C -0.582 174.755 175.328 0.015 0.000 1.094 42 H CA -0.691 55.371 56.048 0.023 0.000 1.253 42 H CB 1.597 31.387 29.762 0.047 0.000 1.439 42 H HN 0.205 nan 8.280 nan 0.000 0.479 43 V N 3.366 123.343 119.914 0.104 0.000 2.439 43 V HA -0.047 4.074 4.120 0.002 0.000 0.271 43 V C 1.084 177.215 176.094 0.062 0.000 1.040 43 V CA 0.271 62.612 62.300 0.068 0.000 1.002 43 V CB 1.082 32.928 31.823 0.038 0.000 1.000 43 V HN 0.836 nan 8.190 nan 0.000 0.477 44 S N 3.360 119.086 115.700 0.043 0.000 2.456 44 S HA 0.165 4.637 4.470 0.002 0.000 0.224 44 S C -0.123 174.532 174.600 0.091 0.000 1.035 44 S CA 0.496 58.664 58.200 -0.053 0.000 0.940 44 S CB 0.087 63.066 63.200 -0.367 0.000 0.799 44 S HN 0.748 nan 8.310 nan 0.000 0.508 45 Y N 1.039 121.350 120.300 0.018 0.000 2.521 45 Y HA 0.406 4.957 4.550 0.003 0.000 0.326 45 Y C -1.935 174.043 175.900 0.129 0.000 1.176 45 Y CA -1.045 57.072 58.100 0.027 0.000 1.079 45 Y CB 0.804 39.196 38.460 -0.114 0.000 1.341 45 Y HN 0.182 nan 8.280 nan 0.000 0.456 46 E N 3.208 123.043 120.200 -0.607 0.000 2.372 46 E HA 0.609 4.960 4.350 0.002 0.000 0.279 46 E C -2.003 174.300 176.600 -0.495 0.000 0.946 46 E CA -0.916 55.294 56.400 -0.317 0.000 0.769 46 E CB 3.031 32.665 29.700 -0.111 0.000 1.230 46 E HN 0.483 nan 8.360 nan 0.000 0.442 47 D N 0.382 120.687 120.400 -0.158 0.000 2.958 47 D HA 0.077 4.718 4.640 0.002 0.000 0.306 47 D C 0.704 176.998 176.300 -0.010 0.000 1.226 47 D CA -0.553 53.399 54.000 -0.081 0.000 1.032 47 D CB -0.024 40.791 40.800 0.025 0.000 1.400 47 D HN 0.443 nan 8.370 nan 0.000 0.587 48 E N -0.219 119.987 120.200 0.010 0.000 2.418 48 E HA -0.086 4.265 4.350 0.002 0.000 0.197 48 E C 0.154 176.769 176.600 0.025 0.000 1.026 48 E CA 0.834 57.242 56.400 0.013 0.000 0.862 48 E CB -0.386 29.322 29.700 0.013 0.000 0.799 48 E HN 0.388 nan 8.360 nan 0.000 0.518 49 N N 0.049 118.776 118.700 0.045 0.000 2.397 49 N HA 0.086 4.828 4.740 0.002 0.000 0.190 49 N C 0.036 175.569 175.510 0.038 0.000 1.099 49 N CA 0.214 53.290 53.050 0.044 0.000 0.876 49 N CB 0.868 39.390 38.487 0.058 0.000 1.143 49 N HN 0.174 nan 8.380 nan 0.000 0.468 50 Q N 0.186 120.028 119.800 0.070 0.000 2.379 50 Q HA 0.561 4.902 4.340 0.002 0.000 0.278 50 Q C -1.262 174.781 176.000 0.071 0.000 1.068 50 Q CA -0.459 55.366 55.803 0.036 0.000 0.816 50 Q CB 3.062 31.850 28.738 0.083 0.000 1.387 50 Q HN 0.009 nan 8.270 nan 0.000 0.413 51 I N 1.605 122.147 120.570 -0.046 0.000 2.466 51 I HA 0.365 4.536 4.170 0.002 0.000 0.289 51 I C -1.339 174.714 176.117 -0.106 0.000 1.026 51 I CA -0.681 60.626 61.300 0.012 0.000 1.078 51 I CB 1.204 39.195 38.000 -0.014 0.000 1.249 51 I HN 0.512 nan 8.210 nan 0.000 0.429 52 Y N 6.570 126.858 120.300 -0.020 0.000 2.331 52 Y HA 0.648 5.199 4.550 0.002 0.000 0.338 52 Y C -0.297 175.580 175.900 -0.039 0.000 0.976 52 Y CA -0.640 57.419 58.100 -0.068 0.000 1.137 52 Y CB 1.314 39.788 38.460 0.023 0.000 1.172 52 Y HN 0.300 nan 8.280 nan 0.000 0.478 53 L N 5.032 126.297 121.223 0.070 0.000 2.370 53 L HA 0.731 5.072 4.340 0.002 0.000 0.266 53 L C -0.575 176.367 176.870 0.122 0.000 1.002 53 L CA -1.082 53.797 54.840 0.065 0.000 0.818 53 L CB 2.443 44.496 42.059 -0.010 0.000 1.325 53 L HN 0.628 nan 8.230 nan 0.000 0.418 54 R N 0.209 120.785 120.500 0.127 0.000 2.808 54 R HA 0.732 5.073 4.340 0.002 0.000 0.272 54 R C -0.762 175.665 176.300 0.212 0.000 0.995 54 R CA -0.690 55.505 56.100 0.158 0.000 0.917 54 R CB 1.849 32.202 30.300 0.088 0.000 1.217 54 R HN 0.641 nan 8.270 nan 0.000 0.471 55 S N 0.732 116.574 115.700 0.237 0.000 2.655 55 S HA 0.141 4.613 4.470 0.002 0.000 0.265 55 S C 0.636 175.421 174.600 0.308 0.000 1.240 55 S CA -0.719 57.651 58.200 0.282 0.000 0.986 55 S CB 0.364 63.750 63.200 0.309 0.000 0.985 55 S HN 0.602 nan 8.310 nan 0.000 0.562 56 F N 1.089 121.135 119.950 0.161 0.000 2.234 56 F HA 0.062 4.590 4.527 0.002 0.000 0.299 56 F C 2.061 177.905 175.800 0.073 0.000 1.087 56 F CA 1.514 59.570 58.000 0.094 0.000 1.340 56 F CB -0.250 38.841 39.000 0.151 0.000 1.031 56 F HN 0.738 nan 8.300 nan 0.000 0.500 57 E N -0.469 119.826 120.200 0.158 0.000 2.476 57 E HA 0.002 4.353 4.350 0.002 0.000 0.196 57 E C 0.084 176.717 176.600 0.054 0.000 1.029 57 E CA -0.165 56.282 56.400 0.079 0.000 0.896 57 E CB 0.186 29.990 29.700 0.173 0.000 1.012 57 E HN 0.168 nan 8.360 nan 0.000 0.475 58 E N 0.388 120.619 120.200 0.051 0.000 2.331 58 E HA 0.049 4.400 4.350 0.002 0.000 0.272 58 E C 0.009 176.624 176.600 0.026 0.000 1.036 58 E CA -0.198 56.213 56.400 0.019 0.000 0.864 58 E CB 0.455 30.154 29.700 -0.002 0.000 1.035 58 E HN 0.128 nan 8.360 nan 0.000 0.408 59 F N 4.084 123.963 119.950 -0.118 0.000 2.740 59 F HA 0.333 4.861 4.527 0.002 0.000 0.304 59 F C 0.618 176.315 175.800 -0.173 0.000 1.098 59 F CA -0.641 57.261 58.000 -0.164 0.000 1.258 59 F CB -0.509 38.347 39.000 -0.239 0.000 1.061 59 F HN 0.384 nan 8.300 nan 0.000 0.598 60 I N -0.255 119.737 120.570 -0.962 0.000 3.194 60 I HA 0.058 4.230 4.170 0.002 0.000 0.283 60 I C 2.084 178.061 176.117 -0.233 0.000 1.199 60 I CA -0.252 60.713 61.300 -0.559 0.000 1.328 60 I CB 0.246 37.929 38.000 -0.528 0.000 1.404 60 I HN 0.173 nan 8.210 nan 0.000 0.618 61 H N 2.264 121.176 119.070 -0.264 0.000 2.352 61 H HA -0.119 4.439 4.556 0.002 0.000 0.299 61 H C -0.118 175.182 175.328 -0.046 0.000 1.097 61 H CA 2.012 57.971 56.048 -0.148 0.000 1.311 61 H CB 0.162 29.838 29.762 -0.142 0.000 1.377 61 H HN 0.822 nan 8.280 nan 0.000 0.504 62 H N -3.041 115.995 119.070 -0.057 0.000 3.037 62 H HA 0.151 4.708 4.556 0.002 0.000 0.336 62 H C -0.729 174.611 175.328 0.020 0.000 1.323 62 H CA -0.593 55.431 56.048 -0.039 0.000 1.159 62 H CB 0.478 30.259 29.762 0.032 0.000 1.882 62 H HN 0.038 nan 8.280 nan 0.000 0.535 63 N N -0.224 118.630 118.700 0.258 0.000 2.227 63 N HA 0.188 4.929 4.740 0.002 0.000 0.196 63 N C -0.655 175.081 175.510 0.376 0.000 1.142 63 N CA 0.016 53.246 53.050 0.300 0.000 0.887 63 N CB 1.059 39.731 38.487 0.308 0.000 1.022 63 N HN 0.263 nan 8.380 nan 0.000 0.500 64 L N 0.823 122.226 121.223 0.299 0.000 2.543 64 L HA 0.464 4.805 4.340 0.002 0.000 0.265 64 L C -1.829 174.972 176.870 -0.115 0.000 0.945 64 L CA -0.774 54.148 54.840 0.136 0.000 0.869 64 L CB 1.888 44.014 42.059 0.112 0.000 1.294 64 L HN -0.297 nan 8.230 nan 0.000 0.405 65 V N 5.898 125.676 119.914 -0.228 0.000 2.409 65 V HA 0.495 4.616 4.120 0.002 0.000 0.291 65 V C -0.207 175.667 176.094 -0.366 0.000 1.020 65 V CA -0.546 61.436 62.300 -0.530 0.000 0.848 65 V CB 1.581 32.953 31.823 -0.752 0.000 0.990 65 V HN 0.589 nan 8.190 nan 0.000 0.430 66 L N 4.456 125.467 121.223 -0.353 0.000 2.257 66 L HA 0.564 4.906 4.340 0.002 0.000 0.290 66 L C 0.143 176.900 176.870 -0.188 0.000 1.044 66 L CA -0.011 54.690 54.840 -0.231 0.000 0.810 66 L CB 1.366 43.319 42.059 -0.175 0.000 1.193 66 L HN 0.577 nan 8.230 nan 0.000 0.425 67 T N 2.866 117.340 114.554 -0.133 0.000 2.786 67 T HA 0.201 4.553 4.350 0.002 0.000 0.283 67 T C -0.119 174.560 174.700 -0.035 0.000 0.992 67 T CA -0.654 61.394 62.100 -0.087 0.000 0.954 67 T CB 1.584 70.400 68.868 -0.086 0.000 0.934 67 T HN 0.408 nan 8.240 nan 0.000 0.440 68 K N 2.311 122.701 120.400 -0.016 0.000 2.451 68 K HA 0.460 4.782 4.320 0.002 0.000 0.280 68 K C 0.240 176.840 176.600 -0.000 0.000 1.020 68 K CA -0.028 56.259 56.287 -0.001 0.000 1.008 68 K CB 0.097 32.601 32.500 0.006 0.000 0.917 68 K HN 0.836 nan 8.250 nan 0.000 0.478 69 G N 3.400 112.201 108.800 0.002 0.000 2.660 69 G HA2 0.308 4.269 3.960 0.002 0.000 0.290 69 G HA3 0.308 4.269 3.960 0.002 0.000 0.290 69 G C -2.425 172.474 174.900 -0.002 0.000 1.432 69 G CA -0.963 44.138 45.100 -0.000 0.000 0.807 69 G HN 0.443 nan 8.290 nan 0.000 0.485 70 P HA 0.080 nan 4.420 nan 0.000 0.220 70 P C 0.285 177.576 177.300 -0.015 0.000 1.152 70 P CA 0.624 63.718 63.100 -0.010 0.000 0.812 70 P CB 0.488 32.181 31.700 -0.011 0.000 0.792 71 V N 0.549 120.455 119.914 -0.014 0.000 2.443 71 V HA 0.534 4.655 4.120 0.002 0.000 0.293 71 V C 0.159 176.250 176.094 -0.005 0.000 1.021 71 V CA -1.506 60.782 62.300 -0.019 0.000 0.848 71 V CB 1.192 33.000 31.823 -0.024 0.000 0.998 71 V HN 0.086 nan 8.190 nan 0.000 0.424 72 A N 4.036 126.848 122.820 -0.014 0.000 2.524 72 A HA 0.742 5.064 4.320 0.002 0.000 0.250 72 A C 0.492 178.130 177.584 0.089 0.000 1.078 72 A CA 0.844 52.899 52.037 0.030 0.000 0.761 72 A CB 0.049 18.970 19.000 -0.131 0.000 1.012 72 A HN 1.908 nan 8.150 nan 0.000 0.500 73 A N 1.888 124.834 122.820 0.210 0.000 2.567 73 A HA 0.529 4.850 4.320 0.002 0.000 0.291 73 A C -0.973 176.622 177.584 0.018 0.000 1.048 73 A CA -0.630 51.489 52.037 0.136 0.000 0.661 73 A CB 0.254 19.264 19.000 0.018 0.000 1.288 73 A HN 1.938 nan 8.150 nan 0.000 0.424 74 L N 0.984 122.174 121.223 -0.054 0.000 2.418 74 L HA 0.467 4.809 4.340 0.002 0.000 0.274 74 L C 1.118 177.914 176.870 -0.122 0.000 1.135 74 L CA 0.597 55.351 54.840 -0.142 0.000 0.870 74 L CB 0.476 42.457 42.059 -0.130 0.000 1.154 74 L HN 0.862 nan 8.230 nan 0.000 0.462 75 K N 3.924 124.240 120.400 -0.141 0.000 2.202 75 K HA 0.446 4.767 4.320 0.002 0.000 0.201 75 K C -0.142 176.357 176.600 -0.167 0.000 1.051 75 K CA 0.690 56.900 56.287 -0.128 0.000 0.977 75 K CB 0.330 32.768 32.500 -0.102 0.000 0.792 75 K HN 0.777 nan 8.250 nan 0.000 0.469 76 A N 0.648 123.336 122.820 -0.219 0.000 2.555 76 A HA 0.450 4.772 4.320 0.002 0.000 0.297 76 A C -1.492 175.814 177.584 -0.463 0.000 1.060 76 A CA -0.734 51.127 52.037 -0.294 0.000 0.710 76 A CB 1.096 19.912 19.000 -0.307 0.000 1.282 76 A HN 0.133 nan 8.150 nan 0.000 0.399 77 M N 2.141 121.400 119.600 -0.568 0.000 2.088 77 M HA 0.545 5.027 4.480 0.002 0.000 0.346 77 M C 0.182 175.891 176.300 -0.984 0.000 1.111 77 M CA -0.114 54.548 55.300 -1.063 0.000 1.017 77 M CB 1.545 33.371 32.600 -1.290 0.000 1.568 77 M HN 0.937 nan 8.290 nan 0.000 0.445 78 A N 4.343 126.577 122.820 -0.978 0.000 2.317 78 A HA 0.847 5.169 4.320 0.002 0.000 0.327 78 A C -1.284 175.919 177.584 -0.635 0.000 1.178 78 A CA -0.440 51.146 52.037 -0.751 0.000 0.817 78 A CB 0.492 18.904 19.000 -0.980 0.000 1.189 78 A HN 0.733 nan 8.150 nan 0.000 0.489 79 F N 0.966 120.761 119.950 -0.259 0.000 2.469 79 F HA 0.560 5.089 4.527 0.003 0.000 0.332 79 F C 0.726 176.372 175.800 -0.258 0.000 1.103 79 F CA -0.478 57.419 58.000 -0.173 0.000 0.979 79 F CB 1.809 40.709 39.000 -0.168 0.000 1.137 79 F HN 0.637 nan 8.300 nan 0.000 0.463 80 R N 2.318 122.691 120.500 -0.212 0.000 2.357 80 R HA 0.645 4.987 4.340 0.002 0.000 0.296 80 R C -0.842 175.354 176.300 -0.173 0.000 1.052 80 R CA -0.551 55.177 56.100 -0.621 0.000 0.988 80 R CB 1.032 30.989 30.300 -0.571 0.000 1.025 80 R HN 0.646 nan 8.270 nan 0.000 0.469 81 V N 1.626 121.478 119.914 -0.103 0.000 2.975 81 V HA 0.427 4.549 4.120 0.002 0.000 0.318 81 V C 1.199 177.377 176.094 0.141 0.000 1.077 81 V CA -0.787 61.545 62.300 0.054 0.000 1.000 81 V CB 1.786 33.666 31.823 0.096 0.000 1.066 81 V HN 0.919 nan 8.190 nan 0.000 0.452 82 R N 0.648 121.194 120.500 0.077 0.000 2.092 82 R HA 0.037 4.378 4.340 0.002 0.000 0.231 82 R C 0.835 177.136 176.300 0.002 0.000 1.119 82 R CA 1.668 57.821 56.100 0.088 0.000 0.970 82 R CB -0.061 30.243 30.300 0.007 0.000 0.864 82 R HN 1.055 nan 8.270 nan 0.000 0.440 83 T N -4.789 109.662 114.554 -0.171 0.000 2.896 83 T HA 0.363 4.715 4.350 0.002 0.000 0.297 83 T C -2.407 172.025 174.700 -0.446 0.000 1.108 83 T CA -1.992 59.777 62.100 -0.552 0.000 1.004 83 T CB 2.176 70.857 68.868 -0.312 0.000 1.159 83 T HN -0.244 nan 8.240 nan 0.000 0.499 84 P HA -0.089 nan 4.420 nan 0.000 0.216 84 P C 1.015 178.287 177.300 -0.047 0.000 1.150 84 P CA 1.200 64.213 63.100 -0.145 0.000 0.843 84 P CB 0.043 31.670 31.700 -0.121 0.000 0.787 85 E N -0.759 119.386 120.200 -0.092 0.000 2.268 85 E HA -0.140 4.211 4.350 0.002 0.000 0.195 85 E C 1.589 178.172 176.600 -0.027 0.000 0.995 85 E CA 0.849 57.222 56.400 -0.045 0.000 0.836 85 E CB -0.908 28.757 29.700 -0.060 0.000 0.763 85 E HN 0.350 nan 8.360 nan 0.000 0.491 86 D N -0.229 120.149 120.400 -0.037 0.000 2.310 86 D HA -0.078 4.564 4.640 0.002 0.000 0.212 86 D C 1.660 177.966 176.300 0.009 0.000 0.965 86 D CA 0.556 54.537 54.000 -0.031 0.000 0.879 86 D CB 0.318 41.095 40.800 -0.039 0.000 0.921 86 D HN 0.098 nan 8.370 nan 0.000 0.510 87 V N 1.531 121.490 119.914 0.076 0.000 2.358 87 V HA -0.187 3.935 4.120 0.002 0.000 0.246 87 V C 2.026 178.184 176.094 0.106 0.000 1.047 87 V CA 1.444 63.828 62.300 0.140 0.000 1.035 87 V CB -0.309 31.639 31.823 0.207 0.000 0.658 87 V HN 0.046 nan 8.190 nan 0.000 0.452 88 D N 0.346 120.791 120.400 0.075 0.000 2.117 88 D HA -0.154 4.488 4.640 0.002 0.000 0.197 88 D C 2.238 178.569 176.300 0.051 0.000 0.987 88 D CA 1.228 55.267 54.000 0.064 0.000 0.829 88 D CB -0.185 40.640 40.800 0.043 0.000 0.961 88 D HN 0.438 nan 8.370 nan 0.000 0.460 89 K N 0.795 121.205 120.400 0.017 0.000 2.063 89 K HA -0.109 4.212 4.320 0.002 0.000 0.208 89 K C 2.193 178.794 176.600 0.002 0.000 1.048 89 K CA 1.174 57.459 56.287 -0.003 0.000 0.928 89 K CB -0.128 32.339 32.500 -0.054 0.000 0.713 89 K HN 0.025 nan 8.250 nan 0.000 0.442 90 A N 1.595 124.390 122.820 -0.042 0.000 1.902 90 A HA -0.247 4.074 4.320 0.002 0.000 0.217 90 A C 2.100 179.803 177.584 0.198 0.000 1.181 90 A CA 1.761 53.763 52.037 -0.059 0.000 0.623 90 A CB -0.481 18.367 19.000 -0.254 0.000 0.818 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 E N -0.285 120.019 120.200 0.173 0.000 2.051 91 E HA -0.136 4.216 4.350 0.002 0.000 0.192 91 E C 2.172 178.881 176.600 0.181 0.000 0.991 91 E CA 1.099 57.618 56.400 0.198 0.000 0.799 91 E CB -0.263 29.528 29.700 0.152 0.000 0.748 91 E HN 0.546 nan 8.360 nan 0.000 0.449 92 A N 0.089 122.989 122.820 0.133 0.000 1.902 92 A HA -0.203 4.118 4.320 0.002 0.000 0.217 92 A C 2.034 179.680 177.584 0.102 0.000 1.181 92 A CA 1.469 53.565 52.037 0.098 0.000 0.623 92 A CB -0.912 18.130 19.000 0.070 0.000 0.818 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 Y N -1.105 119.177 120.300 -0.029 0.000 2.114 93 Y HA -0.259 4.292 4.550 0.003 0.000 0.284 93 Y C 2.216 178.025 175.900 -0.152 0.000 1.143 93 Y CA 2.205 60.227 58.100 -0.130 0.000 1.135 93 Y CB -0.434 37.882 38.460 -0.240 0.000 0.980 93 Y HN 0.382 nan 8.280 nan 0.000 0.499 94 Y N 0.146 120.557 120.300 0.185 0.000 2.314 94 Y HA -0.202 4.349 4.550 0.003 0.000 0.293 94 Y C 2.526 178.450 175.900 0.040 0.000 1.129 94 Y CA 1.621 59.794 58.100 0.122 0.000 1.201 94 Y CB -0.465 38.108 38.460 0.188 0.000 0.999 94 Y HN 0.224 nan 8.280 nan 0.000 0.541 95 Q N -0.151 119.749 119.800 0.167 0.000 2.119 95 Q HA -0.227 4.115 4.340 0.002 0.000 0.201 95 Q C 2.102 178.111 176.000 0.015 0.000 0.972 95 Q CA 1.484 57.339 55.803 0.087 0.000 0.847 95 Q CB -0.093 28.694 28.738 0.081 0.000 0.903 95 Q HN 0.557 nan 8.270 nan 0.000 0.433 96 E N 0.716 120.893 120.200 -0.039 0.000 2.106 96 E HA -0.157 4.195 4.350 0.002 0.000 0.192 96 E C 1.674 178.198 176.600 -0.127 0.000 0.984 96 E CA 0.550 56.891 56.400 -0.099 0.000 0.806 96 E CB 0.059 29.666 29.700 -0.156 0.000 0.750 96 E HN 0.315 nan 8.360 nan 0.000 0.458 97 L N -0.413 120.713 121.223 -0.162 0.000 2.549 97 L HA 0.021 4.362 4.340 0.002 0.000 0.229 97 L C 1.427 178.265 176.870 -0.053 0.000 1.158 97 L CA 0.612 55.371 54.840 -0.136 0.000 0.842 97 L CB -0.105 41.857 42.059 -0.162 0.000 0.952 97 L HN 0.429 nan 8.230 nan 0.000 0.452 98 G N -0.989 107.801 108.800 -0.017 0.000 2.137 98 G HA2 -0.255 3.707 3.960 0.002 0.000 0.237 98 G HA3 -0.255 3.707 3.960 0.002 0.000 0.237 98 G C 0.162 175.074 174.900 0.021 0.000 1.002 98 G CA -0.046 45.053 45.100 -0.002 0.000 0.702 98 G HN 0.322 nan 8.290 nan 0.000 0.515 99 C N 0.196 119.537 119.300 0.068 0.000 2.466 99 C HA 0.648 5.109 4.460 0.002 0.000 0.379 99 C C 1.289 176.325 174.990 0.077 0.000 1.251 99 C CA -0.857 58.212 59.018 0.086 0.000 2.263 99 C CB 0.970 28.823 27.740 0.189 0.000 2.511 99 C HN 0.641 nan 8.230 nan 0.000 0.573 100 R N 1.676 122.202 120.500 0.043 0.000 2.449 100 R HA 0.358 4.699 4.340 0.002 0.000 0.296 100 R C 0.116 176.448 176.300 0.054 0.000 1.047 100 R CA 0.530 56.654 56.100 0.041 0.000 1.018 100 R CB 0.428 30.738 30.300 0.017 0.000 0.962 100 R HN 0.977 nan 8.270 nan 0.000 0.428 101 T N 0.465 115.066 114.554 0.078 0.000 2.907 101 T HA 0.391 4.743 4.350 0.002 0.000 0.292 101 T C -0.776 173.999 174.700 0.125 0.000 1.043 101 T CA -0.943 61.219 62.100 0.103 0.000 1.003 101 T CB 1.990 70.942 68.868 0.140 0.000 1.084 101 T HN 0.660 nan 8.240 nan 0.000 0.483 102 E N 0.837 121.143 120.200 0.176 0.000 2.263 102 E HA 0.518 4.870 4.350 0.002 0.000 0.268 102 E C -1.235 175.583 176.600 0.364 0.000 0.884 102 E CA -0.863 55.690 56.400 0.254 0.000 0.766 102 E CB 1.789 31.680 29.700 0.317 0.000 1.196 102 E HN 0.607 nan 8.360 nan 0.000 0.416 103 R N 3.145 123.789 120.500 0.239 0.000 2.387 103 R HA 0.414 4.756 4.340 0.002 0.000 0.314 103 R C -1.064 175.260 176.300 0.039 0.000 0.958 103 R CA -0.383 55.835 56.100 0.196 0.000 0.846 103 R CB 0.935 31.320 30.300 0.142 0.000 1.147 103 R HN 0.425 nan 8.270 nan 0.000 0.447 104 R N 4.212 124.673 120.500 -0.066 0.000 2.435 104 R HA 0.248 4.589 4.340 0.002 0.000 0.308 104 R C 0.261 176.501 176.300 -0.099 0.000 0.975 104 R CA -0.828 55.120 56.100 -0.254 0.000 0.867 104 R CB 1.615 31.460 30.300 -0.758 0.000 1.171 104 R HN 0.557 nan 8.270 nan 0.000 0.470 105 K N 0.865 121.234 120.400 -0.053 0.000 2.209 105 K HA -0.119 4.202 4.320 0.002 0.000 0.204 105 K C 0.106 176.698 176.600 -0.015 0.000 1.048 105 K CA 1.257 57.542 56.287 -0.004 0.000 0.940 105 K CB 0.309 32.808 32.500 -0.002 0.000 0.729 105 K HN 0.492 nan 8.250 nan 0.000 0.451 106 D N -0.257 120.103 120.400 -0.066 0.000 2.462 106 D HA 0.159 4.801 4.640 0.002 0.000 0.221 106 D C 0.541 176.786 176.300 -0.091 0.000 1.173 106 D CA 0.262 54.221 54.000 -0.068 0.000 0.831 106 D CB 0.744 41.498 40.800 -0.077 0.000 1.001 106 D HN 0.240 nan 8.370 nan 0.000 0.499 107 G N 0.271 109.008 108.800 -0.105 0.000 2.781 107 G HA2 -0.275 3.686 3.960 0.002 0.000 0.683 107 G HA3 -0.275 3.686 3.960 0.002 0.000 0.683 107 G C 0.134 174.935 174.900 -0.166 0.000 1.390 107 G CA -0.731 44.335 45.100 -0.057 0.000 0.850 107 G HN 0.164 nan 8.290 nan 0.000 0.557 108 F N 0.029 119.998 119.950 0.032 0.000 2.656 108 F HA 0.390 4.919 4.527 0.002 0.000 0.291 108 F C 1.691 177.508 175.800 0.028 0.000 1.122 108 F CA 1.021 59.042 58.000 0.036 0.000 1.427 108 F CB 0.611 39.646 39.000 0.058 0.000 1.125 108 F HN 0.714 nan 8.300 nan 0.000 0.583 109 V N -2.701 117.332 119.914 0.200 0.000 3.102 109 V HA 0.476 4.597 4.120 0.002 0.000 0.312 109 V C -0.435 175.682 176.094 0.038 0.000 1.135 109 V CA -1.816 60.575 62.300 0.152 0.000 1.022 109 V CB 1.574 33.474 31.823 0.128 0.000 1.056 109 V HN -0.116 nan 8.190 nan 0.000 0.436 110 K N 1.094 121.469 120.400 -0.043 0.000 2.414 110 K HA 0.463 4.785 4.320 0.002 0.000 0.272 110 K C 1.201 177.474 176.600 -0.544 0.000 0.993 110 K CA 0.784 56.804 56.287 -0.446 0.000 0.964 110 K CB 0.400 32.362 32.500 -0.897 0.000 0.925 110 K HN 1.699 nan 8.250 nan 0.000 0.487 111 G N 1.232 109.629 108.800 -0.670 0.000 2.168 111 G HA2 -0.221 3.740 3.960 0.002 0.000 0.263 111 G HA3 -0.221 3.740 3.960 0.002 0.000 0.263 111 G C -0.004 174.676 174.900 -0.368 0.000 0.977 111 G CA -0.066 44.591 45.100 -0.739 0.000 0.659 111 G HN 0.405 nan 8.290 nan 0.000 0.533 112 I N 0.708 121.119 120.570 -0.266 0.000 2.509 112 I HA 0.606 4.777 4.170 0.002 0.000 0.293 112 I C 1.192 177.251 176.117 -0.096 0.000 1.020 112 I CA -0.071 61.088 61.300 -0.235 0.000 1.088 112 I CB 1.102 38.926 38.000 -0.294 0.000 1.267 112 I HN 0.101 nan 8.210 nan 0.000 0.430 113 G N 3.574 112.369 108.800 -0.009 0.000 2.975 113 G HA2 0.067 4.028 3.960 0.002 0.000 0.159 113 G HA3 0.067 4.028 3.960 0.002 0.000 0.159 113 G C -0.447 174.520 174.900 0.113 0.000 1.525 113 G CA -0.133 44.994 45.100 0.045 0.000 1.075 113 G HN 0.562 nan 8.290 nan 0.000 0.574 114 D N 0.690 121.178 120.400 0.147 0.000 2.581 114 D HA 0.383 5.024 4.640 0.002 0.000 0.238 114 D C 0.079 176.541 176.300 0.270 0.000 1.145 114 D CA 0.896 54.998 54.000 0.170 0.000 0.866 114 D CB 0.253 41.156 40.800 0.171 0.000 1.151 114 D HN 0.555 nan 8.370 nan 0.000 0.500 115 A N 3.641 126.628 122.820 0.279 0.000 2.515 115 A HA 0.608 4.929 4.320 0.002 0.000 0.298 115 A C -1.616 176.259 177.584 0.485 0.000 1.059 115 A CA -0.851 51.445 52.037 0.432 0.000 0.698 115 A CB 1.427 20.735 19.000 0.513 0.000 1.289 115 A HN 0.553 nan 8.150 nan 0.000 0.404 116 L N 1.591 123.097 121.223 0.473 0.000 2.333 116 L HA 0.717 5.058 4.340 0.002 0.000 0.280 116 L C -0.213 176.844 176.870 0.313 0.000 1.004 116 L CA -0.132 54.961 54.840 0.422 0.000 0.820 116 L CB 1.342 43.623 42.059 0.371 0.000 1.247 116 L HN 0.768 nan 8.230 nan 0.000 0.416 117 R N 3.834 124.432 120.500 0.163 0.000 2.589 117 R HA 0.838 5.179 4.340 0.002 0.000 0.293 117 R C -1.267 175.029 176.300 -0.007 0.000 0.963 117 R CA -0.805 55.236 56.100 -0.097 0.000 0.905 117 R CB 2.195 32.157 30.300 -0.564 0.000 1.144 117 R HN 0.581 nan 8.270 nan 0.000 0.459 118 V N -1.286 118.597 119.914 -0.053 0.000 2.925 118 V HA 0.467 4.588 4.120 0.002 0.000 0.311 118 V C -0.726 175.310 176.094 -0.096 0.000 1.104 118 V CA -1.068 61.180 62.300 -0.087 0.000 0.954 118 V CB 2.227 33.873 31.823 -0.295 0.000 1.022 118 V HN 0.728 nan 8.190 nan 0.000 0.427 119 E N 3.471 123.628 120.200 -0.071 0.000 2.001 119 E HA 0.281 4.632 4.350 0.002 0.000 0.279 119 E C -0.689 175.864 176.600 -0.078 0.000 1.045 119 E CA -0.454 55.899 56.400 -0.078 0.000 0.833 119 E CB 0.857 30.518 29.700 -0.064 0.000 1.077 119 E HN 0.921 nan 8.360 nan 0.000 0.397 120 D N 3.378 123.707 120.400 -0.117 0.000 2.398 120 D HA 0.052 4.694 4.640 0.002 0.000 0.247 120 D C -1.733 174.479 176.300 -0.147 0.000 1.227 120 D CA -2.007 51.933 54.000 -0.099 0.000 0.980 120 D CB 0.648 41.321 40.800 -0.212 0.000 1.106 120 D HN 0.027 nan 8.370 nan 0.000 0.493 121 P HA -0.016 nan 4.420 nan 0.000 0.221 121 P C 0.918 178.073 177.300 -0.241 0.000 1.145 121 P CA 1.054 63.966 63.100 -0.313 0.000 0.795 121 P CB 0.082 31.450 31.700 -0.554 0.000 0.775 122 L N -2.919 118.185 121.223 -0.198 0.000 2.607 122 L HA 0.336 4.677 4.340 0.002 0.000 0.228 122 L C 1.375 178.222 176.870 -0.039 0.000 1.123 122 L CA 0.488 55.321 54.840 -0.012 0.000 0.890 122 L CB -0.685 41.483 42.059 0.181 0.000 1.103 122 L HN 0.102 nan 8.230 nan 0.000 0.468 123 G N 0.049 108.776 108.800 -0.123 0.000 2.141 123 G HA2 -0.292 3.670 3.960 0.002 0.000 0.242 123 G HA3 -0.292 3.670 3.960 0.002 0.000 0.242 123 G C 0.026 174.717 174.900 -0.347 0.000 0.982 123 G CA -0.370 44.587 45.100 -0.238 0.000 0.662 123 G HN 0.195 nan 8.290 nan 0.000 0.527 124 F N 1.663 121.504 119.950 -0.182 0.000 2.385 124 F HA 0.508 5.036 4.527 0.002 0.000 0.336 124 F C -1.537 174.178 175.800 -0.142 0.000 1.100 124 F CA -2.293 55.615 58.000 -0.153 0.000 1.116 124 F CB 1.597 40.518 39.000 -0.132 0.000 1.166 124 F HN -0.137 nan 8.300 nan 0.000 0.511 125 P HA 0.074 nan 4.420 nan 0.000 0.274 125 P C -1.299 176.060 177.300 0.098 0.000 1.470 125 P CA -0.031 63.070 63.100 0.002 0.000 1.001 125 P CB -0.066 31.583 31.700 -0.085 0.000 1.332 126 Y N 1.407 121.631 120.300 -0.127 0.000 2.310 126 Y HA 0.369 4.921 4.550 0.003 0.000 0.326 126 Y C 1.078 176.780 175.900 -0.329 0.000 1.151 126 Y CA -1.285 56.690 58.100 -0.209 0.000 1.195 126 Y CB 1.195 39.591 38.460 -0.107 0.000 1.210 126 Y HN 0.383 nan 8.280 nan 0.000 0.483 127 E N 2.850 122.840 120.200 -0.349 0.000 2.212 127 E HA 0.526 4.878 4.350 0.002 0.000 0.268 127 E C -1.925 174.439 176.600 -0.393 0.000 0.902 127 E CA -0.547 55.696 56.400 -0.261 0.000 0.779 127 E CB 0.991 30.575 29.700 -0.193 0.000 1.172 127 E HN 0.393 nan 8.360 nan 0.000 0.409 128 F N 4.517 124.622 119.950 0.258 0.000 2.507 128 F HA 0.532 5.061 4.527 0.003 0.000 0.325 128 F C -0.454 175.566 175.800 0.366 0.000 1.116 128 F CA -0.773 57.389 58.000 0.270 0.000 0.930 128 F CB 1.179 40.306 39.000 0.211 0.000 1.146 128 F HN 0.385 nan 8.300 nan 0.000 0.447 129 F N 1.255 121.408 119.950 0.339 0.000 2.668 129 F HA 0.591 5.120 4.527 0.003 0.000 0.309 129 F C -0.992 174.987 175.800 0.299 0.000 1.117 129 F CA -1.294 56.881 58.000 0.291 0.000 0.951 129 F CB 1.143 40.287 39.000 0.239 0.000 1.323 129 F HN 0.386 nan 8.300 nan 0.000 0.451 130 F N 0.798 120.857 119.950 0.181 0.000 2.532 130 F HA 0.469 4.997 4.527 0.003 0.000 0.278 130 F C 0.560 176.550 175.800 0.316 0.000 0.975 130 F CA 0.395 58.444 58.000 0.081 0.000 1.292 130 F CB 0.069 39.116 39.000 0.079 0.000 1.112 130 F HN 0.535 nan 8.300 nan 0.000 0.703 131 E N 1.752 122.134 120.200 0.302 0.000 2.417 131 E HA 0.255 4.606 4.350 0.002 0.000 0.261 131 E C -0.549 176.127 176.600 0.127 0.000 1.000 131 E CA 0.428 56.911 56.400 0.139 0.000 0.919 131 E CB 0.628 30.460 29.700 0.220 0.000 0.955 131 E HN 0.150 nan 8.360 nan 0.000 0.455 132 T N 1.947 116.510 114.554 0.015 0.000 2.932 132 T HA 0.175 4.527 4.350 0.002 0.000 0.318 132 T C -0.808 173.915 174.700 0.037 0.000 1.265 132 T CA -0.784 61.312 62.100 -0.007 0.000 1.036 132 T CB 1.340 70.218 68.868 0.017 0.000 1.209 132 T HN 0.276 nan 8.240 nan 0.000 0.484 133 T N 4.572 119.119 114.554 -0.010 0.000 2.799 133 T HA 0.227 4.579 4.350 0.002 0.000 0.296 133 T C 0.218 175.048 174.700 0.216 0.000 0.947 133 T CA 0.112 62.240 62.100 0.048 0.000 1.141 133 T CB -0.351 68.499 68.868 -0.030 0.000 0.891 133 T HN 0.516 nan 8.240 nan 0.000 0.533 134 H N 1.177 120.285 119.070 0.064 0.000 2.732 134 H HA 0.429 4.986 4.556 0.002 0.000 0.351 134 H C 0.599 175.986 175.328 0.099 0.000 1.090 134 H CA -0.878 55.243 56.048 0.122 0.000 1.431 134 H CB 0.835 30.705 29.762 0.180 0.000 1.447 134 H HN 0.444 nan 8.280 nan 0.000 0.582 135 V N -0.241 119.788 119.914 0.192 0.000 3.155 135 V HA 0.275 4.396 4.120 0.002 0.000 0.313 135 V C 0.012 176.155 176.094 0.082 0.000 1.162 135 V CA -1.280 61.083 62.300 0.105 0.000 1.048 135 V CB 1.883 33.724 31.823 0.029 0.000 1.092 135 V HN 0.808 nan 8.190 nan 0.000 0.447 136 E N 1.338 121.561 120.200 0.038 0.000 2.415 136 E HA 0.077 4.428 4.350 0.002 0.000 0.260 136 E C 0.071 176.664 176.600 -0.013 0.000 1.016 136 E CA -0.232 56.176 56.400 0.013 0.000 0.924 136 E CB 0.473 30.166 29.700 -0.012 0.000 0.961 136 E HN 0.632 nan 8.360 nan 0.000 0.459 137 R N 5.124 125.629 120.500 0.008 0.000 2.296 137 R HA 0.067 4.409 4.340 0.002 0.000 0.323 137 R C 0.527 176.790 176.300 -0.062 0.000 1.067 137 R CA -0.157 55.940 56.100 -0.005 0.000 0.946 137 R CB 0.332 30.629 30.300 -0.005 0.000 0.991 137 R HN 0.671 nan 8.270 nan 0.000 0.448 138 L N 5.407 126.483 121.223 -0.245 0.000 2.645 138 L HA 0.020 4.361 4.340 0.002 0.000 0.234 138 L C 1.720 177.978 176.870 -1.021 0.000 1.165 138 L CA -0.259 54.254 54.840 -0.544 0.000 0.944 138 L CB -0.549 41.118 42.059 -0.653 0.000 1.149 138 L HN 0.740 nan 8.230 nan 0.000 0.446 139 H N -0.129 118.494 119.070 -0.745 0.000 2.489 139 H HA -0.098 4.460 4.556 0.003 0.000 0.293 139 H C 1.306 176.290 175.328 -0.574 0.000 1.066 139 H CA 1.048 56.701 56.048 -0.659 0.000 1.305 139 H CB -0.068 29.572 29.762 -0.203 0.000 1.386 139 H HN 0.427 nan 8.280 nan 0.000 0.551 140 M N 0.774 119.799 119.600 -0.958 0.000 2.589 140 M HA 0.228 4.710 4.480 0.002 0.000 0.344 140 M C 0.051 176.044 176.300 -0.510 0.000 1.168 140 M CA -0.197 54.644 55.300 -0.765 0.000 0.956 140 M CB 0.939 33.221 32.600 -0.530 0.000 1.370 140 M HN -0.119 nan 8.290 nan 0.000 0.518 141 R N 0.531 120.745 120.500 -0.476 0.000 4.138 141 R HA 0.112 4.454 4.340 0.002 0.000 0.206 141 R C -0.024 176.382 176.300 0.178 0.000 1.667 141 R CA 0.050 56.078 56.100 -0.120 0.000 1.481 141 R CB -0.843 29.373 30.300 -0.138 0.000 1.388 141 R HN 0.380 nan 8.270 nan 0.000 0.776 142 Y N 0.624 121.071 120.300 0.245 0.000 2.574 142 Y HA -0.181 4.370 4.550 0.002 0.000 0.294 142 Y C 1.952 177.970 175.900 0.196 0.000 1.142 142 Y CA 1.118 59.352 58.100 0.224 0.000 1.314 142 Y CB -0.005 38.485 38.460 0.051 0.000 0.991 142 Y HN 0.393 nan 8.280 nan 0.000 0.555 143 D N -0.134 120.432 120.400 0.276 0.000 2.310 143 D HA -0.145 4.496 4.640 0.002 0.000 0.212 143 D C 1.376 177.798 176.300 0.203 0.000 0.965 143 D CA 1.096 55.214 54.000 0.196 0.000 0.879 143 D CB -0.425 40.454 40.800 0.132 0.000 0.921 143 D HN 0.392 nan 8.370 nan 0.000 0.510 144 L N -1.341 120.044 121.223 0.271 0.000 2.590 144 L HA 0.172 4.513 4.340 0.002 0.000 0.227 144 L C 0.386 177.438 176.870 0.304 0.000 1.099 144 L CA -0.595 54.420 54.840 0.292 0.000 0.872 144 L CB -0.200 42.060 42.059 0.335 0.000 1.088 144 L HN -0.115 nan 8.230 nan 0.000 0.479 145 Y N 2.873 123.250 120.300 0.129 0.000 2.569 145 Y HA 0.038 4.589 4.550 0.002 0.000 0.332 145 Y C 1.045 176.913 175.900 -0.053 0.000 1.120 145 Y CA -0.675 57.350 58.100 -0.125 0.000 1.416 145 Y CB 0.561 38.962 38.460 -0.098 0.000 1.210 145 Y HN 0.091 nan 8.280 nan 0.000 0.528 146 S N 3.770 119.214 115.700 -0.427 0.000 2.654 146 S HA 0.599 5.070 4.470 0.002 0.000 0.283 146 S C 1.018 175.379 174.600 -0.397 0.000 1.180 146 S CA -0.500 57.521 58.200 -0.299 0.000 1.021 146 S CB 1.633 64.681 63.200 -0.254 0.000 1.018 146 S HN 0.920 nan 8.310 nan 0.000 0.532 147 A N 1.427 124.152 122.820 -0.160 0.000 2.070 147 A HA 0.205 4.526 4.320 0.002 0.000 0.220 147 A C 1.637 179.157 177.584 -0.106 0.000 1.159 147 A CA 1.217 53.217 52.037 -0.063 0.000 0.656 147 A CB -1.160 17.839 19.000 -0.003 0.000 0.800 147 A HN 1.260 nan 8.150 nan 0.000 0.453 148 G N -0.654 108.027 108.800 -0.199 0.000 3.805 148 G HA2 0.380 4.342 3.960 0.002 0.000 0.290 148 G HA3 0.380 4.342 3.960 0.002 0.000 0.290 148 G C -0.069 174.666 174.900 -0.277 0.000 1.077 148 G CA -0.077 44.910 45.100 -0.187 0.000 0.852 148 G HN 0.371 nan 8.290 nan 0.000 0.531 149 E N 1.046 120.964 120.200 -0.469 0.000 2.480 149 E HA 0.137 4.489 4.350 0.002 0.000 0.258 149 E C 0.214 176.630 176.600 -0.306 0.000 0.984 149 E CA 0.018 56.094 56.400 -0.540 0.000 0.930 149 E CB 0.271 29.279 29.700 -1.154 0.000 0.936 149 E HN 0.171 nan 8.360 nan 0.000 0.466 150 L N 5.911 127.017 121.223 -0.196 0.000 2.278 150 L HA 0.139 4.481 4.340 0.002 0.000 0.287 150 L C 1.180 178.082 176.870 0.054 0.000 1.072 150 L CA -0.560 54.241 54.840 -0.066 0.000 0.819 150 L CB 0.807 42.779 42.059 -0.146 0.000 1.176 150 L HN 0.620 nan 8.230 nan 0.000 0.435 151 V N 0.602 120.553 119.914 0.062 0.000 3.125 151 V HA 0.287 4.408 4.120 0.002 0.000 0.249 151 V C 0.901 177.108 176.094 0.188 0.000 1.113 151 V CA 0.225 62.598 62.300 0.123 0.000 1.106 151 V CB -0.106 31.634 31.823 -0.139 0.000 0.768 151 V HN 0.790 nan 8.190 nan 0.000 0.468 152 R N -0.376 120.238 120.500 0.189 0.000 2.739 152 R HA 0.595 4.937 4.340 0.002 0.000 0.271 152 R C -1.804 174.587 176.300 0.151 0.000 1.010 152 R CA -0.906 55.289 56.100 0.159 0.000 0.897 152 R CB 2.396 32.753 30.300 0.095 0.000 1.236 152 R HN 0.255 nan 8.270 nan 0.000 0.466 153 L N 1.333 122.548 121.223 -0.013 0.000 2.319 153 L HA 0.181 4.522 4.340 0.002 0.000 0.280 153 L C 0.235 176.897 176.870 -0.346 0.000 1.099 153 L CA 0.782 55.385 54.840 -0.395 0.000 0.828 153 L CB 1.063 42.883 42.059 -0.398 0.000 1.150 153 L HN 0.726 nan 8.230 nan 0.000 0.442 154 D N 1.932 122.053 120.400 -0.464 0.000 2.490 154 D HA 0.099 4.740 4.640 0.002 0.000 0.244 154 D C -0.294 175.732 176.300 -0.457 0.000 0.979 154 D CA 0.950 54.734 54.000 -0.360 0.000 0.924 154 D CB 0.330 40.967 40.800 -0.272 0.000 1.075 154 D HN 0.757 nan 8.370 nan 0.000 0.488 155 H N -3.019 115.631 119.070 -0.699 0.000 2.950 155 H HA 0.264 4.822 4.556 0.003 0.000 0.307 155 H C -1.500 173.407 175.328 -0.702 0.000 1.403 155 H CA -0.860 54.718 56.048 -0.783 0.000 1.145 155 H CB -0.110 29.106 29.762 -0.910 0.000 1.844 155 H HN -0.113 nan 8.280 nan 0.000 0.515 156 F N 0.461 120.326 119.950 -0.141 0.000 2.541 156 F HA 0.456 4.985 4.527 0.002 0.000 0.331 156 F C 0.550 176.269 175.800 -0.135 0.000 1.057 156 F CA -0.893 56.991 58.000 -0.192 0.000 0.975 156 F CB 1.324 40.177 39.000 -0.245 0.000 1.246 156 F HN 0.525 nan 8.300 nan 0.000 0.484 157 N N 1.087 119.718 118.700 -0.115 0.000 2.371 157 N HA 0.236 4.978 4.740 0.002 0.000 0.291 157 N C -1.829 173.546 175.510 -0.226 0.000 1.053 157 N CA -0.441 52.430 53.050 -0.298 0.000 0.870 157 N CB 1.788 39.843 38.487 -0.720 0.000 1.503 157 N HN 0.707 nan 8.380 nan 0.000 0.485 158 Q N 1.349 121.007 119.800 -0.237 0.000 2.312 158 Q HA 0.492 4.833 4.340 0.002 0.000 0.263 158 Q C -0.525 175.437 176.000 -0.064 0.000 0.995 158 Q CA -0.963 54.712 55.803 -0.213 0.000 0.853 158 Q CB 2.710 31.040 28.738 -0.680 0.000 1.300 158 Q HN 0.291 nan 8.270 nan 0.000 0.448 159 V N 1.908 121.904 119.914 0.137 0.000 2.432 159 V HA 0.454 4.576 4.120 0.002 0.000 0.275 159 V C 0.020 176.235 176.094 0.201 0.000 1.043 159 V CA -0.200 62.169 62.300 0.114 0.000 0.925 159 V CB 1.321 33.204 31.823 0.099 0.000 0.985 159 V HN 0.761 nan 8.190 nan 0.000 0.466 160 T N 6.329 120.946 114.554 0.105 0.000 2.933 160 T HA 0.476 4.827 4.350 0.002 0.000 0.305 160 T C -2.079 172.644 174.700 0.037 0.000 1.092 160 T CA -1.417 60.749 62.100 0.110 0.000 1.008 160 T CB 2.374 71.328 68.868 0.143 0.000 1.102 160 T HN 0.452 nan 8.240 nan 0.000 0.469 161 P HA 0.087 nan 4.420 nan 0.000 0.221 161 P C 0.009 177.299 177.300 -0.017 0.000 1.150 161 P CA 0.848 63.946 63.100 -0.002 0.000 0.800 161 P CB 0.258 31.952 31.700 -0.011 0.000 0.787 162 D N -0.416 119.976 120.400 -0.013 0.000 2.454 162 D HA 0.142 4.783 4.640 0.002 0.000 0.247 162 D C 1.086 177.375 176.300 -0.019 0.000 1.129 162 D CA -0.624 53.361 54.000 -0.024 0.000 0.877 162 D CB 1.316 42.105 40.800 -0.020 0.000 1.082 162 D HN -0.311 nan 8.370 nan 0.000 0.537 163 V N 5.107 125.000 119.914 -0.036 0.000 2.323 163 V HA -0.057 4.065 4.120 0.002 0.000 0.244 163 V C -0.862 175.224 176.094 -0.013 0.000 1.041 163 V CA 1.225 63.506 62.300 -0.032 0.000 1.025 163 V CB -1.116 30.678 31.823 -0.048 0.000 0.656 163 V HN 0.483 nan 8.190 nan 0.000 0.451 164 P HA -0.179 nan 4.420 nan 0.000 0.216 164 P C 1.740 179.051 177.300 0.019 0.000 1.150 164 P CA 1.444 64.547 63.100 0.004 0.000 0.837 164 P CB -0.106 31.592 31.700 -0.003 0.000 0.786 165 R N -0.174 120.335 120.500 0.014 0.000 2.083 165 R HA -0.099 4.243 4.340 0.002 0.000 0.237 165 R C 2.345 178.686 176.300 0.068 0.000 1.137 165 R CA 2.082 58.199 56.100 0.027 0.000 0.951 165 R CB -1.264 29.040 30.300 0.006 0.000 0.851 165 R HN 0.166 nan 8.270 nan 0.000 0.434 166 G N 0.580 109.420 108.800 0.067 0.000 2.408 166 G HA2 -0.286 3.676 3.960 0.002 0.000 0.217 166 G HA3 -0.286 3.676 3.960 0.002 0.000 0.217 166 G C 1.499 176.470 174.900 0.119 0.000 1.150 166 G CA 0.631 45.810 45.100 0.133 0.000 0.776 166 G HN 0.354 nan 8.290 nan 0.000 0.542 167 R N 0.626 121.153 120.500 0.044 0.000 2.083 167 R HA -0.079 4.262 4.340 0.002 0.000 0.237 167 R C 2.440 178.760 176.300 0.033 0.000 1.137 167 R CA 1.819 57.929 56.100 0.017 0.000 0.951 167 R CB -0.337 29.974 30.300 0.019 0.000 0.851 167 R HN 0.311 nan 8.270 nan 0.000 0.434 168 K N -0.227 120.210 120.400 0.061 0.000 2.057 168 K HA -0.236 4.085 4.320 0.002 0.000 0.207 168 K C 2.148 178.805 176.600 0.095 0.000 1.049 168 K CA 1.774 58.101 56.287 0.067 0.000 0.931 168 K CB -0.441 32.098 32.500 0.065 0.000 0.714 168 K HN 0.300 nan 8.250 nan 0.000 0.440 169 Y N 1.551 121.861 120.300 0.016 0.000 2.128 169 Y HA -0.195 4.357 4.550 0.002 0.000 0.284 169 Y C 1.790 177.731 175.900 0.069 0.000 1.154 169 Y CA 1.537 59.658 58.100 0.034 0.000 1.149 169 Y CB -0.479 37.993 38.460 0.019 0.000 0.976 169 Y HN 0.009 nan 8.280 nan 0.000 0.505 170 L N 0.116 121.119 121.223 -0.366 0.000 2.156 170 L HA -0.140 4.201 4.340 0.002 0.000 0.208 170 L C 2.420 179.248 176.870 -0.070 0.000 1.095 170 L CA 1.506 56.099 54.840 -0.411 0.000 0.770 170 L CB -0.504 41.302 42.059 -0.421 0.000 0.914 170 L HN 0.279 nan 8.230 nan 0.000 0.439 171 E N 0.052 120.236 120.200 -0.027 0.000 2.077 171 E HA -0.219 4.132 4.350 0.002 0.000 0.193 171 E C 1.675 178.276 176.600 0.002 0.000 0.989 171 E CA 1.248 57.658 56.400 0.016 0.000 0.800 171 E CB -0.005 29.707 29.700 0.021 0.000 0.746 171 E HN 0.424 nan 8.360 nan 0.000 0.452 172 D N 0.569 120.975 120.400 0.011 0.000 2.178 172 D HA -0.137 4.504 4.640 0.002 0.000 0.201 172 D C 1.733 178.046 176.300 0.021 0.000 0.980 172 D CA 0.590 54.619 54.000 0.048 0.000 0.842 172 D CB -0.086 40.781 40.800 0.113 0.000 0.948 172 D HN 0.067 nan 8.370 nan 0.000 0.472 173 L N -0.556 120.637 121.223 -0.049 0.000 2.551 173 L HA 0.148 4.489 4.340 0.002 0.000 0.228 173 L C 1.475 178.231 176.870 -0.190 0.000 1.153 173 L CA 1.345 56.078 54.840 -0.178 0.000 0.851 173 L CB -0.097 41.870 42.059 -0.153 0.000 0.959 173 L HN 0.222 nan 8.230 nan 0.000 0.451 174 G N -2.586 106.142 108.800 -0.120 0.000 2.184 174 G HA2 -0.262 3.700 3.960 0.002 0.000 0.206 174 G HA3 -0.262 3.700 3.960 0.002 0.000 0.206 174 G C 0.315 175.056 174.900 -0.266 0.000 0.995 174 G CA -0.108 44.868 45.100 -0.207 0.000 0.651 174 G HN 0.214 nan 8.290 nan 0.000 0.511 175 F N 1.352 121.171 119.950 -0.219 0.000 2.506 175 F HA 0.574 5.103 4.527 0.002 0.000 0.351 175 F C 1.419 177.104 175.800 -0.191 0.000 1.136 175 F CA 0.038 57.903 58.000 -0.224 0.000 1.298 175 F CB 0.604 39.496 39.000 -0.180 0.000 1.145 175 F HN -0.097 nan 8.300 nan 0.000 0.593 176 R N 1.609 122.064 120.500 -0.075 0.000 2.387 176 R HA 0.465 4.807 4.340 0.002 0.000 0.314 176 R C -1.281 175.087 176.300 0.114 0.000 0.958 176 R CA -0.903 55.181 56.100 -0.028 0.000 0.846 176 R CB 1.757 31.989 30.300 -0.113 0.000 1.147 176 R HN 0.373 nan 8.270 nan 0.000 0.447 177 V N 3.160 123.147 119.914 0.121 0.000 2.585 177 V HA -0.031 4.090 4.120 0.002 0.000 0.296 177 V C 1.452 177.656 176.094 0.184 0.000 1.035 177 V CA 0.669 63.064 62.300 0.159 0.000 1.084 177 V CB 1.145 33.045 31.823 0.128 0.000 0.953 177 V HN 1.004 nan 8.190 nan 0.000 0.483 178 T N 1.151 115.834 114.554 0.216 0.000 3.038 178 T HA 0.300 4.651 4.350 0.002 0.000 0.244 178 T C 0.367 175.168 174.700 0.169 0.000 1.016 178 T CA -0.076 62.136 62.100 0.187 0.000 1.098 178 T CB 0.461 69.420 68.868 0.151 0.000 0.954 178 T HN 0.636 nan 8.240 nan 0.000 0.469 179 E N 1.344 121.656 120.200 0.187 0.000 2.390 179 E HA 0.526 4.878 4.350 0.002 0.000 0.277 179 E C -1.841 174.960 176.600 0.334 0.000 0.939 179 E CA -0.832 55.671 56.400 0.172 0.000 0.769 179 E CB 2.297 31.959 29.700 -0.064 0.000 1.251 179 E HN 0.500 nan 8.360 nan 0.000 0.450 180 D N 0.246 120.850 120.400 0.339 0.000 2.596 180 D HA 0.475 5.117 4.640 0.002 0.000 0.262 180 D C -0.856 175.696 176.300 0.420 0.000 1.210 180 D CA -0.622 53.638 54.000 0.435 0.000 0.873 180 D CB 0.846 41.824 40.800 0.296 0.000 1.408 180 D HN 0.323 nan 8.370 nan 0.000 0.441 181 I N 0.297 121.120 120.570 0.421 0.000 2.436 181 I HA 0.350 4.521 4.170 0.002 0.000 0.289 181 I C -0.247 176.087 176.117 0.362 0.000 1.010 181 I CA -0.496 61.022 61.300 0.363 0.000 1.098 181 I CB 1.581 39.776 38.000 0.324 0.000 1.266 181 I HN 0.201 nan 8.210 nan 0.000 0.434 182 Q N 3.929 123.923 119.800 0.324 0.000 2.605 182 Q HA 0.449 4.790 4.340 0.002 0.000 0.296 182 Q C -1.637 174.553 176.000 0.317 0.000 1.056 182 Q CA -1.015 54.978 55.803 0.317 0.000 0.778 182 Q CB 2.856 31.713 28.738 0.199 0.000 1.497 182 Q HN 0.667 nan 8.270 nan 0.000 0.443 183 D N -1.477 119.116 120.400 0.322 0.000 2.553 183 D HA 0.191 4.832 4.640 0.002 0.000 0.249 183 D C -0.221 176.207 176.300 0.213 0.000 1.062 183 D CA -0.523 53.640 54.000 0.273 0.000 1.085 183 D CB 0.561 41.554 40.800 0.322 0.000 1.350 183 D HN 0.269 nan 8.370 nan 0.000 0.575 184 D N -0.598 119.932 120.400 0.217 0.000 2.312 184 D HA -0.069 4.573 4.640 0.002 0.000 0.211 184 D C 0.789 177.171 176.300 0.137 0.000 0.964 184 D CA 0.807 54.907 54.000 0.166 0.000 0.877 184 D CB 0.108 41.009 40.800 0.168 0.000 0.924 184 D HN 0.538 nan 8.370 nan 0.000 0.515 185 E N -0.572 119.719 120.200 0.152 0.000 2.489 185 E HA 0.206 4.558 4.350 0.002 0.000 0.193 185 E C 1.174 177.825 176.600 0.084 0.000 1.057 185 E CA 0.253 56.723 56.400 0.117 0.000 0.866 185 E CB 0.377 30.157 29.700 0.134 0.000 0.916 185 E HN 0.229 nan 8.360 nan 0.000 0.500 186 G N 1.164 110.016 108.800 0.087 0.000 2.141 186 G HA2 -0.254 3.708 3.960 0.002 0.000 0.242 186 G HA3 -0.254 3.708 3.960 0.002 0.000 0.242 186 G C 0.370 175.276 174.900 0.011 0.000 0.982 186 G CA 0.270 45.403 45.100 0.054 0.000 0.662 186 G HN 0.241 nan 8.290 nan 0.000 0.527 187 T N 1.764 116.308 114.554 -0.017 0.000 2.869 187 T HA 0.525 4.877 4.350 0.002 0.000 0.295 187 T C 0.440 175.000 174.700 -0.232 0.000 0.987 187 T CA 0.708 62.694 62.100 -0.191 0.000 1.109 187 T CB 1.368 70.018 68.868 -0.364 0.000 0.932 187 T HN 0.211 nan 8.240 nan 0.000 0.518 188 T N 3.321 117.720 114.554 -0.260 0.000 2.771 188 T HA 0.331 4.683 4.350 0.002 0.000 0.281 188 T C 0.062 174.593 174.700 -0.281 0.000 0.982 188 T CA -0.448 61.569 62.100 -0.138 0.000 0.978 188 T CB 0.723 69.574 68.868 -0.029 0.000 0.930 188 T HN 0.569 nan 8.240 nan 0.000 0.447 189 Y N 1.298 121.619 120.300 0.036 0.000 2.507 189 Y HA 0.591 5.142 4.550 0.002 0.000 0.263 189 Y C 1.163 177.066 175.900 0.005 0.000 1.093 189 Y CA -0.216 57.895 58.100 0.018 0.000 1.285 189 Y CB 0.690 39.160 38.460 0.016 0.000 1.115 189 Y HN 0.770 nan 8.280 nan 0.000 0.533 190 A N -0.214 122.697 122.820 0.152 0.000 2.594 190 A HA 0.820 5.142 4.320 0.002 0.000 0.296 190 A C -1.648 175.945 177.584 0.016 0.000 1.056 190 A CA -0.180 51.835 52.037 -0.036 0.000 0.693 190 A CB 0.386 19.326 19.000 -0.099 0.000 1.278 190 A HN 0.156 nan 8.150 nan 0.000 0.408 191 A N 1.066 123.759 122.820 -0.212 0.000 2.515 191 A HA 0.813 5.134 4.320 0.002 0.000 0.298 191 A C -1.479 176.002 177.584 -0.172 0.000 1.059 191 A CA -0.381 51.678 52.037 0.036 0.000 0.698 191 A CB 1.101 20.123 19.000 0.037 0.000 1.289 191 A HN 0.980 nan 8.150 nan 0.000 0.404 192 W N 2.511 123.768 121.300 -0.070 0.000 2.702 192 W HA 0.632 5.293 4.660 0.002 0.000 0.331 192 W C -0.570 175.944 176.519 -0.008 0.000 1.049 192 W CA -0.569 56.698 57.345 -0.131 0.000 1.230 192 W CB 2.135 31.409 29.460 -0.310 0.000 1.408 192 W HN 0.786 nan 8.180 nan 0.000 0.492 193 M N 2.052 121.797 119.600 0.243 0.000 2.470 193 M HA 0.434 4.915 4.480 0.002 0.000 0.285 193 M C -1.553 174.992 176.300 0.408 0.000 1.213 193 M CA -0.729 54.729 55.300 0.264 0.000 0.901 193 M CB 2.065 34.749 32.600 0.140 0.000 1.718 193 M HN 0.584 nan 8.290 nan 0.000 0.469 194 H N 0.164 119.407 119.070 0.288 0.000 2.834 194 H HA 0.780 5.338 4.556 0.002 0.000 0.369 194 H C -0.503 174.849 175.328 0.041 0.000 1.174 194 H CA -0.758 55.417 56.048 0.212 0.000 1.165 194 H CB 1.984 31.797 29.762 0.084 0.000 1.820 194 H HN 0.660 nan 8.280 nan 0.000 0.558 195 R N 0.737 121.155 120.500 -0.135 0.000 2.243 195 R HA 0.039 4.381 4.340 0.002 0.000 0.193 195 R C 1.393 177.729 176.300 0.061 0.000 0.933 195 R CA 0.994 56.916 56.100 -0.298 0.000 1.105 195 R CB -0.214 29.816 30.300 -0.449 0.000 1.169 195 R HN 0.808 nan 8.270 nan 0.000 0.599 196 K N 0.199 120.692 120.400 0.156 0.000 2.487 196 K HA 0.090 4.412 4.320 0.002 0.000 0.192 196 K C 0.627 177.303 176.600 0.127 0.000 1.027 196 K CA 1.056 57.415 56.287 0.119 0.000 1.054 196 K CB 0.283 32.821 32.500 0.063 0.000 0.824 196 K HN 0.184 nan 8.250 nan 0.000 0.510 197 G N 1.242 110.127 108.800 0.141 0.000 2.131 197 G HA2 -0.282 3.680 3.960 0.002 0.000 0.223 197 G HA3 -0.282 3.680 3.960 0.002 0.000 0.223 197 G C 0.160 174.890 174.900 -0.284 0.000 0.990 197 G CA 0.401 45.354 45.100 -0.244 0.000 0.671 197 G HN 0.638 nan 8.290 nan 0.000 0.521 198 T N -3.645 110.793 114.554 -0.195 0.000 2.889 198 T HA 0.662 5.014 4.350 0.002 0.000 0.278 198 T C 1.492 176.052 174.700 -0.234 0.000 0.995 198 T CA 0.207 62.216 62.100 -0.152 0.000 0.966 198 T CB 1.636 70.503 68.868 -0.001 0.000 1.237 198 T HN 0.498 nan 8.240 nan 0.000 0.591 199 V N 1.391 121.202 119.914 -0.172 0.000 2.490 199 V HA 0.040 4.161 4.120 0.002 0.000 0.250 199 V C 0.985 177.196 176.094 0.195 0.000 1.061 199 V CA 1.934 64.144 62.300 -0.151 0.000 1.064 199 V CB -1.484 30.206 31.823 -0.222 0.000 0.670 199 V HN 1.096 nan 8.190 nan 0.000 0.461 200 H N -3.310 115.758 119.070 -0.003 0.000 3.037 200 H HA 0.375 4.933 4.556 0.003 0.000 0.336 200 H C -0.533 174.838 175.328 0.072 0.000 1.323 200 H CA -1.064 55.038 56.048 0.091 0.000 1.159 200 H CB 0.885 30.700 29.762 0.088 0.000 1.882 200 H HN -0.064 nan 8.280 nan 0.000 0.535 201 D N 0.003 120.526 120.400 0.204 0.000 2.431 201 D HA 0.053 4.694 4.640 0.002 0.000 0.227 201 D C 0.170 176.532 176.300 0.103 0.000 1.030 201 D CA 0.852 54.920 54.000 0.114 0.000 0.897 201 D CB 1.462 42.459 40.800 0.329 0.000 1.058 201 D HN 0.476 nan 8.370 nan 0.000 0.500 202 T N -0.607 114.050 114.554 0.172 0.000 2.812 202 T HA 0.667 5.019 4.350 0.002 0.000 0.294 202 T C -1.861 172.848 174.700 0.015 0.000 1.159 202 T CA -0.532 61.614 62.100 0.077 0.000 1.008 202 T CB 2.101 71.007 68.868 0.062 0.000 1.289 202 T HN 0.005 nan 8.240 nan 0.000 0.514 203 A N 1.524 124.273 122.820 -0.118 0.000 2.587 203 A HA 0.806 5.127 4.320 0.002 0.000 0.293 203 A C -1.920 175.435 177.584 -0.382 0.000 1.087 203 A CA -0.675 51.149 52.037 -0.354 0.000 0.692 203 A CB 1.244 19.833 19.000 -0.685 0.000 1.291 203 A HN 0.758 nan 8.150 nan 0.000 0.407 204 L N 1.271 122.237 121.223 -0.428 0.000 2.313 204 L HA 0.575 4.917 4.340 0.002 0.000 0.283 204 L C -0.393 176.258 176.870 -0.365 0.000 1.013 204 L CA -0.438 54.213 54.840 -0.315 0.000 0.816 204 L CB 2.077 44.016 42.059 -0.200 0.000 1.236 204 L HN 0.706 nan 8.230 nan 0.000 0.419 205 T N 1.555 115.949 114.554 -0.267 0.000 2.779 205 T HA 0.379 4.730 4.350 0.002 0.000 0.280 205 T C 0.470 175.133 174.700 -0.061 0.000 0.987 205 T CA -0.539 61.444 62.100 -0.194 0.000 0.966 205 T CB 1.604 70.320 68.868 -0.253 0.000 0.933 205 T HN 0.733 nan 8.240 nan 0.000 0.442 206 G N 1.611 110.409 108.800 -0.003 0.000 2.340 206 G HA2 0.517 4.479 3.960 0.002 0.000 0.245 206 G HA3 0.517 4.479 3.960 0.002 0.000 0.245 206 G C 0.275 175.205 174.900 0.050 0.000 1.294 206 G CA 0.097 45.208 45.100 0.019 0.000 0.896 206 G HN 1.031 nan 8.290 nan 0.000 0.522 207 G N 1.686 110.507 108.800 0.035 0.000 2.315 207 G HA2 0.291 4.252 3.960 0.002 0.000 0.294 207 G HA3 0.291 4.252 3.960 0.002 0.000 0.294 207 G C -0.988 173.927 174.900 0.025 0.000 1.300 207 G CA -1.126 43.999 45.100 0.043 0.000 0.843 207 G HN 0.636 nan 8.290 nan 0.000 0.527 208 N N 0.318 119.029 118.700 0.018 0.000 2.483 208 N HA 0.539 5.281 4.740 0.002 0.000 0.264 208 N C 0.465 175.970 175.510 -0.008 0.000 1.197 208 N CA 1.029 54.078 53.050 -0.002 0.000 0.927 208 N CB 1.463 39.945 38.487 -0.008 0.000 1.065 208 N HN 1.147 nan 8.380 nan 0.000 0.461 209 G N 1.111 109.895 108.800 -0.028 0.000 2.663 209 G HA2 0.454 4.415 3.960 0.002 0.000 0.299 209 G HA3 0.454 4.415 3.960 0.002 0.000 0.299 209 G C -3.206 171.612 174.900 -0.135 0.000 1.372 209 G CA -0.860 44.205 45.100 -0.058 0.000 0.781 209 G HN 0.280 nan 8.290 nan 0.000 0.491 210 P HA 0.384 nan 4.420 nan 0.000 0.276 210 P C -0.787 176.290 177.300 -0.372 0.000 1.235 210 P CA 0.009 62.778 63.100 -0.551 0.000 0.772 210 P CB 1.277 32.215 31.700 -1.270 0.000 0.871 211 R N 1.715 122.157 120.500 -0.097 0.000 2.740 211 R HA 0.523 4.865 4.340 0.002 0.000 0.273 211 R C -0.897 175.531 176.300 0.212 0.000 0.998 211 R CA -1.259 54.840 56.100 -0.002 0.000 0.900 211 R CB 1.801 32.093 30.300 -0.014 0.000 1.223 211 R HN 0.341 nan 8.270 nan 0.000 0.466 212 L N 2.964 124.270 121.223 0.138 0.000 2.260 212 L HA 0.217 4.559 4.340 0.002 0.000 0.289 212 L C 1.173 178.065 176.870 0.038 0.000 1.057 212 L CA 0.184 55.098 54.840 0.124 0.000 0.811 212 L CB 0.534 42.623 42.059 0.050 0.000 1.184 212 L HN 0.637 nan 8.230 nan 0.000 0.429 213 H N 5.094 124.118 119.070 -0.076 0.000 2.284 213 H HA 0.029 4.586 4.556 0.002 0.000 0.304 213 H C -0.333 175.001 175.328 0.009 0.000 1.069 213 H CA 1.793 57.760 56.048 -0.136 0.000 1.327 213 H CB 0.395 29.995 29.762 -0.270 0.000 1.387 213 H HN 0.800 nan 8.280 nan 0.000 0.498 214 H N -3.019 116.158 119.070 0.178 0.000 2.967 214 H HA 0.361 4.918 4.556 0.002 0.000 0.318 214 H C -1.573 173.856 175.328 0.169 0.000 1.375 214 H CA -0.782 55.384 56.048 0.197 0.000 1.132 214 H CB 0.838 30.817 29.762 0.362 0.000 1.848 214 H HN -0.059 nan 8.280 nan 0.000 0.524 215 V N 0.715 120.809 119.914 0.299 0.000 2.513 215 V HA 0.673 4.795 4.120 0.002 0.000 0.299 215 V C 0.219 176.355 176.094 0.069 0.000 1.035 215 V CA -0.386 61.999 62.300 0.142 0.000 0.889 215 V CB 1.148 33.059 31.823 0.147 0.000 0.988 215 V HN 0.985 nan 8.190 nan 0.000 0.440 216 A N 4.402 127.014 122.820 -0.347 0.000 2.330 216 A HA 0.909 5.231 4.320 0.002 0.000 0.327 216 A C -1.170 176.082 177.584 -0.553 0.000 1.155 216 A CA -0.335 51.440 52.037 -0.437 0.000 0.803 216 A CB 0.698 19.027 19.000 -1.119 0.000 1.208 216 A HN 0.612 nan 8.150 nan 0.000 0.477 217 F N 0.865 120.763 119.950 -0.086 0.000 2.522 217 F HA 0.550 5.078 4.527 0.003 0.000 0.324 217 F C 0.854 176.678 175.800 0.039 0.000 1.077 217 F CA -0.135 57.848 58.000 -0.029 0.000 0.944 217 F CB 2.509 41.517 39.000 0.013 0.000 1.175 217 F HN 0.492 nan 8.300 nan 0.000 0.468 218 S N 0.218 116.059 115.700 0.235 0.000 2.654 218 S HA 0.648 5.120 4.470 0.002 0.000 0.283 218 S C -0.127 174.552 174.600 0.133 0.000 1.180 218 S CA -0.765 57.566 58.200 0.219 0.000 1.021 218 S CB 1.484 64.802 63.200 0.197 0.000 1.018 218 S HN 0.697 nan 8.310 nan 0.000 0.532 219 T N -1.101 113.508 114.554 0.093 0.000 2.940 219 T HA 0.464 4.816 4.350 0.002 0.000 0.288 219 T C 0.593 175.301 174.700 0.013 0.000 1.045 219 T CA -0.725 61.369 62.100 -0.011 0.000 1.018 219 T CB 0.724 69.580 68.868 -0.021 0.000 1.151 219 T HN 0.565 nan 8.240 nan 0.000 0.529 220 H N 0.347 119.473 119.070 0.093 0.000 2.363 220 H HA 0.270 4.827 4.556 0.002 0.000 0.301 220 H C 0.578 175.908 175.328 0.003 0.000 1.074 220 H CA 1.062 57.167 56.048 0.095 0.000 1.354 220 H CB 0.410 30.265 29.762 0.155 0.000 1.397 220 H HN 0.657 nan 8.280 nan 0.000 0.516 221 E N -0.226 119.975 120.200 0.002 0.000 2.392 221 E HA 0.212 4.563 4.350 0.002 0.000 0.269 221 E C 0.494 176.912 176.600 -0.304 0.000 0.924 221 E CA -0.670 55.621 56.400 -0.182 0.000 0.784 221 E CB 2.182 31.700 29.700 -0.302 0.000 1.292 221 E HN -0.002 nan 8.360 nan 0.000 0.447 222 K N 0.288 120.493 120.400 -0.325 0.000 2.097 222 K HA -0.173 4.148 4.320 0.002 0.000 0.205 222 K C 1.901 178.308 176.600 -0.321 0.000 1.050 222 K CA 1.693 57.683 56.287 -0.495 0.000 0.938 222 K CB -0.316 31.626 32.500 -0.930 0.000 0.718 222 K HN 0.516 nan 8.250 nan 0.000 0.442 223 H N 0.339 119.332 119.070 -0.128 0.000 2.457 223 H HA -0.036 4.521 4.556 0.002 0.000 0.297 223 H C 1.200 176.525 175.328 -0.005 0.000 1.092 223 H CA 1.759 57.776 56.048 -0.052 0.000 1.309 223 H CB -0.589 29.155 29.762 -0.029 0.000 1.382 223 H HN 0.248 nan 8.280 nan 0.000 0.535 224 N N 0.363 118.883 118.700 -0.300 0.000 2.188 224 N HA -0.031 4.711 4.740 0.002 0.000 0.184 224 N C 1.532 177.023 175.510 -0.031 0.000 1.018 224 N CA 1.538 54.520 53.050 -0.114 0.000 0.858 224 N CB -0.009 38.376 38.487 -0.170 0.000 0.989 224 N HN 0.357 nan 8.380 nan 0.000 0.426 225 I N 0.572 121.149 120.570 0.011 0.000 2.286 225 I HA -0.168 4.004 4.170 0.002 0.000 0.245 225 I C 1.574 177.755 176.117 0.107 0.000 1.104 225 I CA 0.591 61.946 61.300 0.093 0.000 1.397 225 I CB -0.156 37.984 38.000 0.233 0.000 1.072 225 I HN 0.131 nan 8.210 nan 0.000 0.417 226 I N 0.802 121.455 120.570 0.137 0.000 2.208 226 I HA -0.305 3.866 4.170 0.002 0.000 0.245 226 I C 2.615 178.771 176.117 0.065 0.000 1.097 226 I CA 1.630 63.001 61.300 0.118 0.000 1.363 226 I CB -1.393 36.678 38.000 0.119 0.000 1.051 226 I HN 0.351 nan 8.210 nan 0.000 0.413 227 Q N 1.555 121.388 119.800 0.055 0.000 2.124 227 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 227 Q C 2.111 178.106 176.000 -0.009 0.000 0.977 227 Q CA 1.717 57.535 55.803 0.025 0.000 0.850 227 Q CB -0.500 28.255 28.738 0.028 0.000 0.901 227 Q HN 0.561 nan 8.270 nan 0.000 0.429 228 I N -0.441 120.117 120.570 -0.021 0.000 2.163 228 I HA -0.367 3.805 4.170 0.002 0.000 0.243 228 I C 2.283 178.383 176.117 -0.028 0.000 1.085 228 I CA 1.046 62.316 61.300 -0.050 0.000 1.347 228 I CB -0.457 37.508 38.000 -0.059 0.000 1.044 228 I HN 0.312 nan 8.210 nan 0.000 0.408 229 C N 0.633 119.934 119.300 0.001 0.000 2.432 229 C HA -0.172 4.289 4.460 0.002 0.000 0.277 229 C C 2.492 177.486 174.990 0.007 0.000 1.249 229 C CA 0.748 59.772 59.018 0.010 0.000 1.725 229 C CB -1.037 26.719 27.740 0.025 0.000 2.028 229 C HN 0.527 nan 8.230 nan 0.000 0.477 230 D N 0.577 120.983 120.400 0.009 0.000 2.123 230 D HA -0.153 4.489 4.640 0.002 0.000 0.196 230 D C 2.129 178.425 176.300 -0.007 0.000 0.992 230 D CA 1.244 55.248 54.000 0.006 0.000 0.833 230 D CB -0.487 40.319 40.800 0.009 0.000 0.954 230 D HN 0.549 nan 8.370 nan 0.000 0.455 231 K N 0.144 120.532 120.400 -0.020 0.000 2.057 231 K HA -0.069 4.252 4.320 0.002 0.000 0.207 231 K C 2.206 178.788 176.600 -0.030 0.000 1.049 231 K CA 0.823 57.090 56.287 -0.034 0.000 0.931 231 K CB -0.018 32.446 32.500 -0.060 0.000 0.714 231 K HN 0.057 nan 8.250 nan 0.000 0.440 232 M N -0.171 119.414 119.600 -0.026 0.000 2.159 232 M HA -0.080 4.402 4.480 0.002 0.000 0.263 232 M C 2.233 178.533 176.300 0.002 0.000 1.063 232 M CA 1.635 56.930 55.300 -0.009 0.000 1.110 232 M CB -0.416 32.187 32.600 0.006 0.000 1.374 232 M HN 0.372 nan 8.290 nan 0.000 0.411 233 G N 0.295 109.096 108.800 0.002 0.000 2.446 233 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 233 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 233 G C 1.640 176.540 174.900 0.001 0.000 1.168 233 G CA 1.034 46.137 45.100 0.004 0.000 0.771 233 G HN 0.539 nan 8.290 nan 0.000 0.551 234 A N 0.300 123.117 122.820 -0.004 0.000 1.972 234 A HA 0.155 4.477 4.320 0.002 0.000 0.219 234 A C 2.272 179.852 177.584 -0.006 0.000 1.169 234 A CA 1.020 53.053 52.037 -0.006 0.000 0.635 234 A CB -0.294 18.699 19.000 -0.010 0.000 0.810 234 A HN 0.362 nan 8.150 nan 0.000 0.446 235 L N -1.538 119.681 121.223 -0.008 0.000 2.599 235 L HA 0.074 4.415 4.340 0.002 0.000 0.230 235 L C 0.438 177.309 176.870 0.002 0.000 1.141 235 L CA -0.219 54.618 54.840 -0.006 0.000 0.877 235 L CB -0.088 41.965 42.059 -0.010 0.000 1.009 235 L HN 0.291 nan 8.230 nan 0.000 0.447 236 R N 1.047 121.549 120.500 0.003 0.000 3.422 236 R HA -0.178 4.163 4.340 0.002 0.000 0.267 236 R C 0.372 176.678 176.300 0.010 0.000 1.074 236 R CA 0.991 57.095 56.100 0.006 0.000 0.718 236 R CB -2.250 28.052 30.300 0.004 0.000 1.157 236 R HN 0.596 nan 8.270 nan 0.000 0.440 237 I N -3.030 117.549 120.570 0.016 0.000 3.569 237 I HA 0.160 4.332 4.170 0.002 0.000 0.334 237 I C 1.425 177.561 176.117 0.031 0.000 1.570 237 I CA 0.064 61.380 61.300 0.026 0.000 1.082 237 I CB 0.915 38.942 38.000 0.044 0.000 1.323 237 I HN 0.022 nan 8.210 nan 0.000 0.489 238 S N 0.691 116.404 115.700 0.021 0.000 2.442 238 S HA -0.222 4.250 4.470 0.002 0.000 0.236 238 S C 1.523 176.136 174.600 0.022 0.000 1.007 238 S CA 1.333 59.546 58.200 0.022 0.000 0.965 238 S CB -0.604 62.605 63.200 0.015 0.000 0.773 238 S HN 0.739 nan 8.310 nan 0.000 0.504 239 D N 1.273 121.683 120.400 0.016 0.000 2.350 239 D HA -0.112 4.529 4.640 0.002 0.000 0.216 239 D C 1.485 177.793 176.300 0.014 0.000 0.968 239 D CA 0.376 54.381 54.000 0.009 0.000 0.894 239 D CB -0.304 40.496 40.800 -0.000 0.000 0.909 239 D HN 0.312 nan 8.370 nan 0.000 0.520 240 R N 0.240 120.758 120.500 0.030 0.000 2.317 240 R HA 0.299 4.640 4.340 0.002 0.000 0.208 240 R C 0.585 176.933 176.300 0.080 0.000 0.914 240 R CA -0.310 55.816 56.100 0.042 0.000 1.060 240 R CB 0.070 30.404 30.300 0.057 0.000 1.015 240 R HN 0.306 nan 8.270 nan 0.000 0.498 241 I N 1.714 122.327 120.570 0.071 0.000 2.363 241 I HA 0.013 4.185 4.170 0.002 0.000 0.292 241 I C 1.674 177.842 176.117 0.085 0.000 1.075 241 I CA 0.110 61.461 61.300 0.085 0.000 1.333 241 I CB 1.028 39.063 38.000 0.058 0.000 1.415 241 I HN 0.117 nan 8.210 nan 0.000 0.502 242 E N 6.768 127.048 120.200 0.134 0.000 2.075 242 E HA 0.053 4.405 4.350 0.002 0.000 0.190 242 E C 0.707 177.387 176.600 0.133 0.000 0.969 242 E CA 0.411 56.890 56.400 0.131 0.000 0.815 242 E CB 0.621 30.426 29.700 0.176 0.000 0.776 242 E HN 0.561 nan 8.360 nan 0.000 0.457 243 R N -1.078 119.547 120.500 0.208 0.000 2.536 243 R HA 0.424 4.766 4.340 0.002 0.000 0.269 243 R C -0.816 175.621 176.300 0.228 0.000 1.113 243 R CA 0.345 56.557 56.100 0.187 0.000 0.948 243 R CB 1.567 31.963 30.300 0.160 0.000 1.237 243 R HN 0.301 nan 8.270 nan 0.000 0.441 244 G N 3.311 112.147 108.800 0.060 0.000 2.526 244 G HA2 -0.127 3.835 3.960 0.002 0.000 0.250 244 G HA3 -0.127 3.835 3.960 0.002 0.000 0.250 244 G C -2.746 172.068 174.900 -0.144 0.000 1.289 244 G CA -0.574 44.417 45.100 -0.181 0.000 0.947 244 G HN 0.566 nan 8.290 nan 0.000 0.517 245 P HA 0.600 nan 4.420 nan 0.000 0.274 245 P C 0.429 177.217 177.300 -0.853 0.000 1.246 245 P CA 0.799 63.538 63.100 -0.602 0.000 0.795 245 P CB 1.410 32.884 31.700 -0.376 0.000 1.006 246 G N 0.056 107.788 108.800 -1.780 0.000 2.619 246 G HA2 0.525 4.486 3.960 0.002 0.000 0.305 246 G HA3 0.525 4.486 3.960 0.002 0.000 0.305 246 G C -1.634 172.094 174.900 -1.953 0.000 1.330 246 G CA -0.789 43.243 45.100 -1.779 0.000 0.789 246 G HN 0.607 nan 8.290 nan 0.000 0.487 247 R N 0.169 119.644 120.500 -1.708 0.000 2.387 247 R HA 0.501 4.842 4.340 0.002 0.000 0.314 247 R C -0.518 175.564 176.300 -0.363 0.000 0.958 247 R CA -0.614 54.993 56.100 -0.822 0.000 0.846 247 R CB 0.120 30.011 30.300 -0.682 0.000 1.147 247 R HN 0.545 nan 8.270 nan 0.000 0.447 248 H N 2.305 121.319 119.070 -0.093 0.000 2.707 248 H HA 0.142 4.699 4.556 0.002 0.000 0.359 248 H C 0.980 176.131 175.328 -0.295 0.000 1.113 248 H CA 0.910 56.819 56.048 -0.231 0.000 1.422 248 H CB 1.644 31.236 29.762 -0.283 0.000 1.443 248 H HN 0.901 nan 8.280 nan 0.000 0.591 249 G N 2.430 111.084 108.800 -0.244 0.000 2.499 249 G HA2 -0.092 3.870 3.960 0.002 0.000 0.213 249 G HA3 -0.092 3.870 3.960 0.002 0.000 0.213 249 G C 0.251 174.790 174.900 -0.602 0.000 1.230 249 G CA -0.001 44.820 45.100 -0.464 0.000 0.813 249 G HN 0.459 nan 8.290 nan 0.000 0.542 250 V N 2.026 121.316 119.914 -1.040 0.000 2.584 250 V HA 0.233 4.354 4.120 0.002 0.000 0.303 250 V C 1.526 177.271 176.094 -0.582 0.000 1.035 250 V CA 1.633 63.403 62.300 -0.883 0.000 1.172 250 V CB 0.570 31.529 31.823 -1.440 0.000 0.896 250 V HN 1.381 nan 8.190 nan 0.000 0.486 251 S N 3.226 118.743 115.700 -0.305 0.000 2.105 251 S HA -0.333 4.138 4.470 0.002 0.000 0.242 251 S C 1.047 175.679 174.600 0.053 0.000 1.128 251 S CA 1.485 59.604 58.200 -0.135 0.000 1.482 251 S CB -1.784 61.302 63.200 -0.189 0.000 1.865 251 S HN 1.958 nan 8.310 nan 0.000 0.577 252 N N 0.932 119.618 118.700 -0.022 0.000 2.778 252 N HA -0.179 4.562 4.740 0.002 0.000 0.249 252 N C 0.018 175.496 175.510 -0.055 0.000 1.069 252 N CA 2.114 55.125 53.050 -0.065 0.000 0.831 252 N CB -1.679 36.809 38.487 0.002 0.000 1.142 252 N HN 1.918 nan 8.380 nan 0.000 0.573 253 A N -0.171 122.600 122.820 -0.082 0.000 2.340 253 A HA 0.486 4.808 4.320 0.002 0.000 0.268 253 A C 0.071 177.602 177.584 -0.089 0.000 1.100 253 A CA -0.333 51.568 52.037 -0.227 0.000 0.803 253 A CB 0.113 18.580 19.000 -0.888 0.000 1.043 253 A HN 0.327 nan 8.150 nan 0.000 0.488 254 F N 2.425 122.248 119.950 -0.212 0.000 2.412 254 F HA 0.531 5.059 4.527 0.002 0.000 0.348 254 F C -0.103 175.587 175.800 -0.183 0.000 1.102 254 F CA 0.348 58.226 58.000 -0.203 0.000 1.196 254 F CB 0.541 39.467 39.000 -0.123 0.000 1.144 254 F HN 0.620 nan 8.300 nan 0.000 0.541 255 Y N 4.424 124.268 120.300 -0.759 0.000 2.655 255 Y HA 0.787 5.338 4.550 0.002 0.000 0.336 255 Y C -2.352 173.222 175.900 -0.545 0.000 1.154 255 Y CA -1.892 55.879 58.100 -0.548 0.000 1.055 255 Y CB 1.238 39.270 38.460 -0.714 0.000 1.295 255 Y HN 0.687 nan 8.280 nan 0.000 0.465 256 L N 1.772 122.854 121.223 -0.234 0.000 2.549 256 L HA 0.606 4.948 4.340 0.002 0.000 0.259 256 L C -2.416 174.345 176.870 -0.182 0.000 0.934 256 L CA -0.894 53.841 54.840 -0.175 0.000 0.865 256 L CB 2.036 44.032 42.059 -0.105 0.000 1.352 256 L HN 0.719 nan 8.230 nan 0.000 0.410 257 Y N 5.275 125.702 120.300 0.211 0.000 2.364 257 Y HA 0.772 5.324 4.550 0.003 0.000 0.340 257 Y C 0.214 176.216 175.900 0.170 0.000 0.975 257 Y CA -0.679 57.553 58.100 0.221 0.000 1.089 257 Y CB 1.694 40.347 38.460 0.322 0.000 1.192 257 Y HN 0.605 nan 8.280 nan 0.000 0.454 258 I N 0.533 121.291 120.570 0.314 0.000 3.042 258 I HA 0.727 4.898 4.170 0.002 0.000 0.310 258 I C -1.689 174.558 176.117 0.218 0.000 1.117 258 I CA -1.368 60.081 61.300 0.249 0.000 1.003 258 I CB 2.563 40.718 38.000 0.258 0.000 1.228 258 I HN 0.432 nan 8.210 nan 0.000 0.443 259 L N 3.221 124.509 121.223 0.108 0.000 2.333 259 L HA 0.426 4.767 4.340 0.002 0.000 0.280 259 L C -0.450 176.175 176.870 -0.409 0.000 1.004 259 L CA -0.739 54.066 54.840 -0.059 0.000 0.820 259 L CB 1.553 43.573 42.059 -0.066 0.000 1.247 259 L HN 0.705 nan 8.230 nan 0.000 0.416 260 D N 3.651 123.700 120.400 -0.586 0.000 2.398 260 D HA 0.163 4.804 4.640 0.002 0.000 0.247 260 D C -2.059 173.841 176.300 -0.667 0.000 1.227 260 D CA -1.942 51.325 54.000 -1.220 0.000 0.980 260 D CB 0.677 41.045 40.800 -0.721 0.000 1.106 260 D HN 0.132 nan 8.370 nan 0.000 0.493 261 P HA -0.082 nan 4.420 nan 0.000 0.218 261 P C 0.210 177.381 177.300 -0.214 0.000 1.146 261 P CA 1.217 64.148 63.100 -0.282 0.000 0.813 261 P CB 0.141 31.744 31.700 -0.162 0.000 0.778 262 D N -1.427 118.832 120.400 -0.235 0.000 2.358 262 D HA 0.065 4.706 4.640 0.002 0.000 0.224 262 D C 0.198 176.260 176.300 -0.397 0.000 1.123 262 D CA 0.045 53.863 54.000 -0.303 0.000 0.833 262 D CB -0.169 40.414 40.800 -0.362 0.000 0.946 262 D HN 0.029 nan 8.370 nan 0.000 0.505 263 N N 0.691 119.213 118.700 -0.296 0.000 2.909 263 N HA -0.166 4.575 4.740 0.002 0.000 0.242 263 N C -0.256 175.151 175.510 -0.171 0.000 0.975 263 N CA 0.606 53.522 53.050 -0.223 0.000 0.921 263 N CB -1.709 36.666 38.487 -0.186 0.000 1.112 263 N HN 0.467 nan 8.380 nan 0.000 0.581 264 H N 1.072 120.102 119.070 -0.066 0.000 3.004 264 H HA 0.099 4.656 4.556 0.002 0.000 0.316 264 H C 1.209 176.553 175.328 0.026 0.000 1.014 264 H CA 0.291 56.337 56.048 -0.004 0.000 1.454 264 H CB 0.555 30.357 29.762 0.066 0.000 1.472 264 H HN 0.177 nan 8.280 nan 0.000 0.571 265 R N 3.861 124.468 120.500 0.179 0.000 2.308 265 R HA 0.234 4.575 4.340 0.002 0.000 0.305 265 R C -0.749 175.748 176.300 0.329 0.000 1.053 265 R CA -0.607 55.609 56.100 0.194 0.000 0.957 265 R CB 0.298 30.649 30.300 0.084 0.000 1.022 265 R HN 0.396 nan 8.270 nan 0.000 0.461 266 I N 3.593 124.376 120.570 0.355 0.000 2.406 266 I HA 0.265 4.436 4.170 0.002 0.000 0.290 266 I C -0.018 176.291 176.117 0.320 0.000 0.999 266 I CA -0.559 60.977 61.300 0.393 0.000 1.124 266 I CB 1.592 39.857 38.000 0.441 0.000 1.289 266 I HN 0.724 nan 8.210 nan 0.000 0.441 267 E N 6.123 126.467 120.200 0.240 0.000 2.191 267 E HA 0.500 4.851 4.350 0.002 0.000 0.278 267 E C -1.175 175.484 176.600 0.099 0.000 0.972 267 E CA -0.676 55.723 56.400 -0.002 0.000 0.804 267 E CB 1.495 31.085 29.700 -0.183 0.000 1.110 267 E HN 0.315 nan 8.360 nan 0.000 0.394 268 I N 4.170 124.774 120.570 0.058 0.000 2.412 268 I HA 0.340 4.511 4.170 0.002 0.000 0.296 268 I C -0.713 175.526 176.117 0.204 0.000 0.987 268 I CA -0.673 60.712 61.300 0.141 0.000 1.180 268 I CB 0.668 38.720 38.000 0.086 0.000 1.340 268 I HN 0.597 nan 8.210 nan 0.000 0.455 269 Y N 3.816 124.175 120.300 0.099 0.000 2.513 269 Y HA 0.591 5.142 4.550 0.002 0.000 0.340 269 Y C -0.696 175.299 175.900 0.159 0.000 1.055 269 Y CA -0.314 57.880 58.100 0.157 0.000 1.020 269 Y CB 2.171 40.752 38.460 0.203 0.000 1.301 269 Y HN 0.685 nan 8.280 nan 0.000 0.453 270 T N 4.702 119.233 114.554 -0.039 0.000 2.942 270 T HA 0.307 4.658 4.350 0.002 0.000 0.327 270 T C -1.539 173.113 174.700 -0.081 0.000 1.360 270 T CA -0.268 61.844 62.100 0.020 0.000 1.055 270 T CB 1.316 70.230 68.868 0.077 0.000 1.261 270 T HN 0.827 nan 8.240 nan 0.000 0.485 271 Q N 1.447 121.249 119.800 0.003 0.000 2.481 271 Q HA -0.137 4.204 4.340 0.002 0.000 0.283 271 Q C -0.440 175.560 176.000 -0.001 0.000 1.292 271 Q CA 0.994 56.811 55.803 0.024 0.000 0.819 271 Q CB -1.242 27.515 28.738 0.031 0.000 1.202 271 Q HN 0.869 nan 8.270 nan 0.000 0.446 272 D N -0.119 120.268 120.400 -0.022 0.000 2.398 272 D HA 0.294 4.935 4.640 0.002 0.000 0.264 272 D C 0.335 176.683 176.300 0.080 0.000 1.263 272 D CA 0.014 54.017 54.000 0.005 0.000 1.037 272 D CB 0.275 41.067 40.800 -0.014 0.000 1.101 272 D HN 0.259 nan 8.370 nan 0.000 0.551 273 Y N -3.453 116.883 120.300 0.061 0.000 2.650 273 Y HA 0.505 5.056 4.550 0.002 0.000 0.331 273 Y C -0.624 175.330 175.900 0.090 0.000 1.082 273 Y CA -1.954 56.189 58.100 0.071 0.000 1.171 273 Y CB 0.337 38.820 38.460 0.038 0.000 1.326 273 Y HN 0.388 nan 8.280 nan 0.000 0.513 274 Y N 1.607 122.013 120.300 0.177 0.000 2.377 274 Y HA 0.354 4.906 4.550 0.002 0.000 0.330 274 Y C 0.801 176.744 175.900 0.072 0.000 1.108 274 Y CA 0.341 58.479 58.100 0.064 0.000 1.308 274 Y CB 1.281 39.784 38.460 0.071 0.000 1.216 274 Y HN 0.855 nan 8.280 nan 0.000 0.518 275 T N 0.357 114.435 114.554 -0.793 0.000 3.091 275 T HA 0.208 4.559 4.350 0.002 0.000 0.277 275 T C 1.471 175.666 174.700 -0.841 0.000 0.996 275 T CA 0.196 61.876 62.100 -0.700 0.000 0.897 275 T CB -0.026 68.406 68.868 -0.725 0.000 1.109 275 T HN 0.747 nan 8.240 nan 0.000 0.534 276 G N 1.210 109.152 108.800 -1.431 0.000 2.509 276 G HA2 0.025 3.987 3.960 0.002 0.000 0.218 276 G HA3 0.025 3.987 3.960 0.002 0.000 0.218 276 G C 0.146 174.957 174.900 -0.149 0.000 1.124 276 G CA -0.009 44.755 45.100 -0.560 0.000 0.776 276 G HN 0.451 nan 8.290 nan 0.000 0.547 277 D N 0.474 120.783 120.400 -0.151 0.000 2.389 277 D HA 0.203 4.845 4.640 0.002 0.000 0.247 277 D C -0.966 175.360 176.300 0.043 0.000 1.128 277 D CA -1.864 52.176 54.000 0.066 0.000 0.884 277 D CB 1.734 42.616 40.800 0.138 0.000 1.194 277 D HN 0.044 nan 8.370 nan 0.000 0.441 278 P HA -0.108 nan 4.420 nan 0.000 0.223 278 P C 0.264 177.592 177.300 0.046 0.000 1.151 278 P CA 0.909 64.036 63.100 0.046 0.000 0.787 278 P CB 0.272 31.992 31.700 0.034 0.000 0.788 279 D N -1.424 119.004 120.400 0.047 0.000 2.427 279 D HA 0.003 4.644 4.640 0.002 0.000 0.224 279 D C 0.181 176.509 176.300 0.047 0.000 1.157 279 D CA -0.898 53.128 54.000 0.044 0.000 0.828 279 D CB -1.599 39.224 40.800 0.038 0.000 0.974 279 D HN -0.020 nan 8.370 nan 0.000 0.498 280 N N 2.067 120.797 118.700 0.050 0.000 2.294 280 N HA -0.004 4.737 4.740 0.002 0.000 0.263 280 N C -2.369 173.175 175.510 0.057 0.000 1.281 280 N CA -0.650 52.429 53.050 0.049 0.000 0.846 280 N CB 0.454 38.960 38.487 0.032 0.000 1.061 280 N HN -0.040 nan 8.380 nan 0.000 0.478 281 P HA 0.058 nan 4.420 nan 0.000 0.267 281 P C -0.622 176.706 177.300 0.047 0.000 1.209 281 P CA -0.226 62.892 63.100 0.030 0.000 0.763 281 P CB 0.326 32.025 31.700 -0.002 0.000 0.816 282 T N 1.506 116.091 114.554 0.052 0.000 2.918 282 T HA 0.470 4.822 4.350 0.002 0.000 0.302 282 T C 0.238 174.962 174.700 0.040 0.000 1.045 282 T CA -0.483 61.659 62.100 0.071 0.000 1.114 282 T CB 0.161 69.075 68.868 0.076 0.000 0.965 282 T HN 0.166 nan 8.240 nan 0.000 0.540 283 I N 2.170 122.776 120.570 0.060 0.000 2.406 283 I HA 0.322 4.494 4.170 0.002 0.000 0.290 283 I C 0.042 176.193 176.117 0.057 0.000 0.999 283 I CA -0.777 60.520 61.300 -0.005 0.000 1.124 283 I CB 2.116 40.106 38.000 -0.017 0.000 1.289 283 I HN 0.667 nan 8.210 nan 0.000 0.441 284 T N 4.454 118.999 114.554 -0.014 0.000 2.779 284 T HA 0.421 4.773 4.350 0.002 0.000 0.280 284 T C -1.029 173.679 174.700 0.013 0.000 0.987 284 T CA -0.414 61.742 62.100 0.094 0.000 0.966 284 T CB 0.658 69.583 68.868 0.095 0.000 0.933 284 T HN 0.279 nan 8.240 nan 0.000 0.442 285 W N 2.243 123.579 121.300 0.060 0.000 2.570 285 W HA 0.450 5.111 4.660 0.002 0.000 0.337 285 W C 0.666 177.232 176.519 0.079 0.000 1.067 285 W CA -0.896 56.486 57.345 0.062 0.000 1.229 285 W CB 0.658 30.129 29.460 0.018 0.000 1.355 285 W HN 0.477 nan 8.180 nan 0.000 0.555 286 N N 1.382 120.278 118.700 0.327 0.000 2.520 286 N HA -0.002 4.740 4.740 0.002 0.000 0.273 286 N C 0.818 176.374 175.510 0.077 0.000 1.155 286 N CA -0.018 53.176 53.050 0.239 0.000 0.967 286 N CB 1.794 40.493 38.487 0.353 0.000 1.092 286 N HN 0.503 nan 8.380 nan 0.000 0.457 287 V N 4.433 124.281 119.914 -0.109 0.000 2.568 287 V HA -0.184 3.938 4.120 0.002 0.000 0.253 287 V C 1.465 177.208 176.094 -0.586 0.000 1.072 287 V CA 1.687 63.712 62.300 -0.459 0.000 1.084 287 V CB -0.799 30.460 31.823 -0.939 0.000 0.676 287 V HN 0.687 nan 8.190 nan 0.000 0.469 288 H N -1.135 117.757 119.070 -0.297 0.000 2.539 288 H HA 0.171 4.729 4.556 0.002 0.000 0.267 288 H C 0.563 175.327 175.328 -0.939 0.000 0.982 288 H CA 0.297 56.010 56.048 -0.558 0.000 1.146 288 H CB 0.000 29.395 29.762 -0.612 0.000 1.382 288 H HN 0.437 nan 8.280 nan 0.000 0.577 289 D N 1.403 121.354 120.400 -0.748 0.000 2.338 289 D HA -0.077 4.564 4.640 0.002 0.000 0.255 289 D C 1.036 177.064 176.300 -0.453 0.000 1.237 289 D CA -0.032 53.408 54.000 -0.932 0.000 0.883 289 D CB 0.410 41.132 40.800 -0.131 0.000 1.087 289 D HN 0.075 nan 8.370 nan 0.000 0.485 290 N N 2.839 121.282 118.700 -0.428 0.000 2.571 290 N HA -0.094 4.648 4.740 0.002 0.000 0.189 290 N C 0.820 176.281 175.510 -0.082 0.000 1.154 290 N CA 0.805 53.755 53.050 -0.167 0.000 0.907 290 N CB 0.222 38.702 38.487 -0.010 0.000 0.977 290 N HN 0.480 nan 8.380 nan 0.000 0.449 291 Q N -0.845 118.932 119.800 -0.039 0.000 2.247 291 Q HA 0.111 4.452 4.340 0.002 0.000 0.204 291 Q C 1.438 177.459 176.000 0.034 0.000 0.872 291 Q CA -0.243 55.590 55.803 0.050 0.000 0.951 291 Q CB 0.500 29.249 28.738 0.018 0.000 1.099 291 Q HN 0.478 nan 8.270 nan 0.000 0.501 292 R N 0.164 120.565 120.500 -0.166 0.000 2.093 292 R HA 0.021 4.362 4.340 0.002 0.000 0.224 292 R C 1.639 177.529 176.300 -0.684 0.000 1.101 292 R CA 0.778 56.472 56.100 -0.676 0.000 0.979 292 R CB 0.077 30.146 30.300 -0.386 0.000 0.877 292 R HN 0.052 nan 8.270 nan 0.000 0.441 293 R N 0.075 120.354 120.500 -0.368 0.000 2.121 293 R HA 0.102 4.443 4.340 0.002 0.000 0.206 293 R C -0.204 175.970 176.300 -0.210 0.000 1.094 293 R CA 0.688 56.590 56.100 -0.329 0.000 1.055 293 R CB 0.213 30.314 30.300 -0.332 0.000 0.964 293 R HN 0.166 nan 8.270 nan 0.000 0.473 294 D N -0.318 119.992 120.400 -0.149 0.000 2.425 294 D HA 0.024 4.666 4.640 0.002 0.000 0.240 294 D C 0.299 176.584 176.300 -0.025 0.000 1.080 294 D CA -0.461 53.490 54.000 -0.083 0.000 0.836 294 D CB 0.767 41.536 40.800 -0.050 0.000 1.125 294 D HN 0.163 nan 8.370 nan 0.000 0.525 295 W N 4.617 125.736 121.300 -0.303 0.000 2.421 295 W HA -0.105 4.556 4.660 0.002 0.000 0.270 295 W C -0.091 176.482 176.519 0.089 0.000 1.233 295 W CA 0.193 57.454 57.345 -0.140 0.000 1.226 295 W CB 0.145 29.499 29.460 -0.176 0.000 1.121 295 W HN 0.618 nan 8.180 nan 0.000 0.579 296 W N 0.232 121.578 121.300 0.076 0.000 3.290 296 W HA 0.299 4.960 4.660 0.002 0.000 0.287 296 W C 1.795 178.290 176.519 -0.040 0.000 1.288 296 W CA 0.485 57.810 57.345 -0.032 0.000 1.725 296 W CB -1.295 28.182 29.460 0.029 0.000 1.103 296 W HN 0.192 nan 8.180 nan 0.000 0.670 297 G N 1.164 110.044 108.800 0.133 0.000 2.159 297 G HA2 -0.299 3.662 3.960 0.002 0.000 0.256 297 G HA3 -0.299 3.662 3.960 0.002 0.000 0.256 297 G C 0.354 175.286 174.900 0.053 0.000 0.977 297 G CA -0.087 45.055 45.100 0.070 0.000 0.652 297 G HN 0.140 nan 8.290 nan 0.000 0.531 298 N N 1.861 120.618 118.700 0.093 0.000 2.454 298 N HA 0.318 5.059 4.740 0.002 0.000 0.254 298 N C -1.879 173.630 175.510 -0.001 0.000 1.228 298 N CA -0.710 52.383 53.050 0.071 0.000 0.900 298 N CB 0.790 39.344 38.487 0.113 0.000 1.089 298 N HN 0.254 nan 8.380 nan 0.000 0.449 299 P HA 0.035 nan 4.420 nan 0.000 0.271 299 P C -0.499 176.758 177.300 -0.072 0.000 1.218 299 P CA -0.196 62.883 63.100 -0.035 0.000 0.780 299 P CB 0.667 32.377 31.700 0.017 0.000 0.901 300 V N 4.232 124.092 119.914 -0.091 0.000 2.408 300 V HA 0.017 4.139 4.120 0.002 0.000 0.267 300 V C 1.126 177.155 176.094 -0.108 0.000 1.047 300 V CA -0.641 61.538 62.300 -0.203 0.000 0.937 300 V CB 1.135 32.749 31.823 -0.348 0.000 0.999 300 V HN 0.397 nan 8.190 nan 0.000 0.472 301 V N 9.290 129.137 119.914 -0.112 0.000 2.681 301 V HA 0.039 4.161 4.120 0.002 0.000 0.306 301 V C -0.854 175.265 176.094 0.041 0.000 1.077 301 V CA -0.380 61.901 62.300 -0.031 0.000 1.224 301 V CB 1.460 33.274 31.823 -0.015 0.000 0.879 301 V HN 0.801 nan 8.190 nan 0.000 0.494 302 P HA -0.146 nan 4.420 nan 0.000 0.216 302 P C 1.844 179.242 177.300 0.164 0.000 1.150 302 P CA 1.924 65.131 63.100 0.179 0.000 0.837 302 P CB -0.027 31.747 31.700 0.123 0.000 0.786 303 S N -2.429 113.326 115.700 0.092 0.000 2.419 303 S HA -0.212 4.260 4.470 0.002 0.000 0.235 303 S C 1.922 176.552 174.600 0.051 0.000 1.019 303 S CA 0.632 58.865 58.200 0.055 0.000 0.982 303 S CB -1.760 61.451 63.200 0.018 0.000 0.789 303 S HN 0.235 nan 8.310 nan 0.000 0.490 304 W N 1.217 122.440 121.300 -0.128 0.000 2.363 304 W HA -0.018 4.644 4.660 0.002 0.000 0.296 304 W C 1.543 178.026 176.519 -0.060 0.000 1.212 304 W CA 1.097 58.328 57.345 -0.189 0.000 1.260 304 W CB -0.231 28.994 29.460 -0.391 0.000 1.131 304 W HN 0.307 nan 8.180 nan 0.000 0.530 305 Y N -0.851 119.634 120.300 0.309 0.000 2.420 305 Y HA -0.055 4.496 4.550 0.003 0.000 0.292 305 Y C 2.760 178.702 175.900 0.069 0.000 1.119 305 Y CA 1.754 59.973 58.100 0.199 0.000 1.229 305 Y CB -1.015 37.553 38.460 0.181 0.000 1.026 305 Y HN 0.003 nan 8.280 nan 0.000 0.554 306 T N -3.662 110.995 114.554 0.171 0.000 3.023 306 T HA 0.112 4.463 4.350 0.002 0.000 0.249 306 T C 0.453 175.149 174.700 -0.006 0.000 1.050 306 T CA 0.058 62.208 62.100 0.082 0.000 1.088 306 T CB 0.117 69.030 68.868 0.075 0.000 0.946 306 T HN -0.136 nan 8.240 nan 0.000 0.480 307 E N 1.617 121.775 120.200 -0.070 0.000 2.191 307 E HA 0.783 5.134 4.350 0.002 0.000 0.278 307 E C -0.588 175.862 176.600 -0.250 0.000 0.972 307 E CA -0.542 55.779 56.400 -0.131 0.000 0.804 307 E CB 1.815 31.441 29.700 -0.123 0.000 1.110 307 E HN 0.573 nan 8.360 nan 0.000 0.394 308 A N 1.482 124.189 122.820 -0.189 0.000 2.601 308 A HA 0.531 4.852 4.320 0.002 0.000 0.291 308 A C -0.803 176.724 177.584 -0.095 0.000 1.075 308 A CA -0.725 51.189 52.037 -0.204 0.000 0.671 308 A CB 1.172 20.071 19.000 -0.169 0.000 1.277 308 A HN 0.398 nan 8.150 nan 0.000 0.417 309 S N 0.962 116.641 115.700 -0.034 0.000 2.565 309 S HA 0.338 4.809 4.470 0.002 0.000 0.274 309 S C 0.163 174.765 174.600 0.004 0.000 1.309 309 S CA -0.425 57.798 58.200 0.038 0.000 1.043 309 S CB 0.607 63.936 63.200 0.216 0.000 0.939 309 S HN 0.558 nan 8.310 nan 0.000 0.504 310 K N 1.278 121.673 120.400 -0.010 0.000 2.397 310 K HA 0.235 4.556 4.320 0.002 0.000 0.265 310 K C 0.080 176.650 176.600 -0.050 0.000 0.982 310 K CA -0.240 56.020 56.287 -0.045 0.000 0.931 310 K CB 0.220 32.694 32.500 -0.044 0.000 0.943 310 K HN 0.461 nan 8.250 nan 0.000 0.501 311 V N -0.168 119.678 119.914 -0.114 0.000 2.864 311 V HA 0.552 4.673 4.120 0.002 0.000 0.314 311 V C -0.663 175.351 176.094 -0.133 0.000 1.073 311 V CA -1.153 61.068 62.300 -0.132 0.000 0.956 311 V CB 1.344 33.038 31.823 -0.215 0.000 1.023 311 V HN 0.553 nan 8.190 nan 0.000 0.435 312 L N 2.712 123.867 121.223 -0.112 0.000 2.360 312 L HA 0.595 4.937 4.340 0.002 0.000 0.271 312 L C 0.060 176.865 176.870 -0.108 0.000 1.057 312 L CA -0.704 54.078 54.840 -0.098 0.000 0.803 312 L CB 1.620 43.633 42.059 -0.076 0.000 1.207 312 L HN 1.001 nan 8.230 nan 0.000 0.445 313 D N 0.793 121.139 120.400 -0.091 0.000 2.478 313 D HA 0.133 4.774 4.640 0.002 0.000 0.269 313 D C 0.707 176.968 176.300 -0.064 0.000 1.232 313 D CA -0.575 53.376 54.000 -0.083 0.000 1.059 313 D CB 0.656 41.413 40.800 -0.072 0.000 1.104 313 D HN 0.124 nan 8.370 nan 0.000 0.566 314 L N -0.272 120.922 121.223 -0.049 0.000 2.465 314 L HA 0.026 4.367 4.340 0.002 0.000 0.224 314 L C 1.136 178.006 176.870 0.001 0.000 1.145 314 L CA 1.262 56.085 54.840 -0.029 0.000 0.834 314 L CB -0.935 41.120 42.059 -0.007 0.000 0.944 314 L HN 0.407 nan 8.230 nan 0.000 0.451 315 D N -0.947 119.449 120.400 -0.007 0.000 2.350 315 D HA 0.164 4.805 4.640 0.002 0.000 0.213 315 D C 1.638 177.935 176.300 -0.005 0.000 1.031 315 D CA 0.938 54.939 54.000 0.002 0.000 0.861 315 D CB 0.633 41.431 40.800 -0.003 0.000 0.926 315 D HN 0.301 nan 8.370 nan 0.000 0.520 316 G N 1.241 110.030 108.800 -0.019 0.000 2.141 316 G HA2 -0.227 3.734 3.960 0.002 0.000 0.231 316 G HA3 -0.227 3.734 3.960 0.002 0.000 0.231 316 G C 0.096 174.978 174.900 -0.029 0.000 0.984 316 G CA -0.461 44.626 45.100 -0.023 0.000 0.660 316 G HN 0.170 nan 8.290 nan 0.000 0.525 317 N N 0.159 118.838 118.700 -0.035 0.000 2.498 317 N HA 0.458 5.199 4.740 0.002 0.000 0.287 317 N C 0.564 176.041 175.510 -0.055 0.000 1.097 317 N CA -0.347 52.679 53.050 -0.040 0.000 0.973 317 N CB 1.930 40.395 38.487 -0.036 0.000 1.153 317 N HN 0.062 nan 8.380 nan 0.000 0.472 318 V N 2.361 122.242 119.914 -0.056 0.000 2.599 318 V HA -0.064 4.057 4.120 0.002 0.000 0.300 318 V C 0.886 176.929 176.094 -0.085 0.000 1.034 318 V CA 0.003 62.261 62.300 -0.070 0.000 1.115 318 V CB 0.230 32.016 31.823 -0.061 0.000 0.934 318 V HN 0.449 nan 8.190 nan 0.000 0.485 319 Q N 3.111 122.841 119.800 -0.116 0.000 2.313 319 Q HA 0.128 4.470 4.340 0.002 0.000 0.266 319 Q C 0.260 176.186 176.000 -0.123 0.000 0.989 319 Q CA 0.071 55.793 55.803 -0.135 0.000 0.890 319 Q CB 0.757 29.374 28.738 -0.202 0.000 1.200 319 Q HN 0.811 nan 8.270 nan 0.000 0.396 320 E N 1.948 122.086 120.200 -0.103 0.000 2.452 320 E HA -0.008 4.344 4.350 0.002 0.000 0.261 320 E C -0.663 175.876 176.600 -0.102 0.000 0.987 320 E CA -0.208 56.139 56.400 -0.088 0.000 0.926 320 E CB 0.486 30.143 29.700 -0.072 0.000 0.934 320 E HN 0.333 nan 8.360 nan 0.000 0.452 321 I N 4.809 125.328 120.570 -0.086 0.000 2.428 321 I HA 0.132 4.303 4.170 0.002 0.000 0.289 321 I C -0.351 175.727 176.117 -0.066 0.000 1.019 321 I CA 0.085 61.336 61.300 -0.083 0.000 1.351 321 I CB 1.006 38.964 38.000 -0.068 0.000 1.412 321 I HN 0.439 nan 8.210 nan 0.000 0.513 322 I N 6.904 127.435 120.570 -0.065 0.000 2.354 322 I HA 0.275 4.447 4.170 0.002 0.000 0.292 322 I C -0.236 175.860 176.117 -0.035 0.000 0.989 322 I CA -0.273 60.998 61.300 -0.049 0.000 1.188 322 I CB 0.908 38.877 38.000 -0.052 0.000 1.342 322 I HN 0.257 nan 8.210 nan 0.000 0.457 323 L N 5.496 126.704 121.223 -0.026 0.000 2.416 323 L HA 0.306 4.647 4.340 0.002 0.000 0.272 323 L C 0.846 177.708 176.870 -0.014 0.000 1.161 323 L CA -0.363 54.467 54.840 -0.017 0.000 0.845 323 L CB 0.323 42.375 42.059 -0.013 0.000 1.119 323 L HN 0.637 nan 8.230 nan 0.000 0.464 324 R N 1.183 121.679 120.500 -0.007 0.000 2.401 324 R HA 0.050 4.391 4.340 0.002 0.000 0.299 324 R C 0.887 177.182 176.300 -0.008 0.000 1.064 324 R CA 0.302 56.397 56.100 -0.008 0.000 1.000 324 R CB 0.800 31.100 30.300 -0.001 0.000 0.973 324 R HN 0.825 nan 8.270 nan 0.000 0.438 325 T N -0.654 113.891 114.554 -0.014 0.000 3.023 325 T HA 0.071 4.422 4.350 0.002 0.000 0.249 325 T C 0.327 175.018 174.700 -0.014 0.000 1.050 325 T CA -0.259 61.835 62.100 -0.010 0.000 1.088 325 T CB 0.137 68.999 68.868 -0.011 0.000 0.946 325 T HN 0.472 nan 8.240 nan 0.000 0.480 326 D N 2.814 123.194 120.400 -0.034 0.000 2.364 326 D HA 0.175 4.817 4.640 0.002 0.000 0.236 326 D C -0.002 176.277 176.300 -0.036 0.000 1.221 326 D CA 0.055 54.019 54.000 -0.061 0.000 0.891 326 D CB 0.193 40.920 40.800 -0.122 0.000 1.190 326 D HN 0.246 nan 8.370 nan 0.000 0.449 327 D N -0.404 119.978 120.400 -0.030 0.000 2.449 327 D HA 0.000 4.641 4.640 0.002 0.000 0.236 327 D C 0.130 176.520 176.300 0.151 0.000 1.149 327 D CA 0.360 54.407 54.000 0.078 0.000 0.878 327 D CB 0.401 41.301 40.800 0.168 0.000 1.198 327 D HN 0.071 nan 8.370 nan 0.000 0.446 328 S N 0.710 116.495 115.700 0.141 0.000 2.475 328 S HA 0.052 4.524 4.470 0.002 0.000 0.281 328 S C 1.080 175.707 174.600 0.045 0.000 1.198 328 S CA -0.620 57.635 58.200 0.091 0.000 1.063 328 S CB 1.123 64.334 63.200 0.018 0.000 0.972 328 S HN 0.444 nan 8.310 nan 0.000 0.486 329 E N 3.880 124.069 120.200 -0.018 0.000 2.085 329 E HA -0.176 4.175 4.350 0.002 0.000 0.194 329 E C 1.789 178.022 176.600 -0.611 0.000 0.994 329 E CA 1.424 57.586 56.400 -0.397 0.000 0.801 329 E CB -0.161 29.326 29.700 -0.354 0.000 0.743 329 E HN 0.855 nan 8.360 nan 0.000 0.453 330 L N 0.932 121.701 121.223 -0.757 0.000 1.971 330 L HA -0.254 4.088 4.340 0.002 0.000 0.215 330 L C 2.370 179.106 176.870 -0.224 0.000 1.072 330 L CA 1.782 56.270 54.840 -0.587 0.000 0.758 330 L CB -0.266 41.619 42.059 -0.290 0.000 0.889 330 L HN 0.157 nan 8.230 nan 0.000 0.433 331 E N -0.224 119.902 120.200 -0.123 0.000 2.058 331 E HA -0.206 4.145 4.350 0.002 0.000 0.194 331 E C 2.160 178.760 176.600 0.000 0.000 0.997 331 E CA 1.887 58.272 56.400 -0.024 0.000 0.801 331 E CB -0.640 29.070 29.700 0.018 0.000 0.746 331 E HN 0.651 nan 8.360 nan 0.000 0.450 332 V N -0.495 119.403 119.914 -0.028 0.000 3.217 332 V HA -0.039 4.082 4.120 0.002 0.000 0.264 332 V C 2.017 178.120 176.094 0.015 0.000 1.135 332 V CA 1.876 64.204 62.300 0.046 0.000 1.142 332 V CB -0.687 31.162 31.823 0.044 0.000 0.754 332 V HN 0.280 nan 8.190 nan 0.000 0.484 333 T N -0.858 113.629 114.554 -0.111 0.000 3.056 333 T HA 0.261 4.613 4.350 0.002 0.000 0.243 333 T C 1.536 176.224 174.700 -0.019 0.000 0.995 333 T CA 0.974 63.007 62.100 -0.112 0.000 1.091 333 T CB 0.043 68.783 68.868 -0.214 0.000 0.990 333 T HN 0.682 nan 8.240 nan 0.000 0.464 334 I N -1.124 119.441 120.570 -0.009 0.000 4.338 334 I HA 0.589 4.761 4.170 0.002 0.000 0.329 334 I C 0.972 177.127 176.117 0.063 0.000 1.378 334 I CA -0.923 60.403 61.300 0.044 0.000 1.170 334 I CB 0.147 38.185 38.000 0.063 0.000 1.206 334 I HN 0.205 nan 8.210 nan 0.000 0.432 335 G N 0.871 109.701 108.800 0.050 0.000 2.621 335 G HA2 0.437 4.399 3.960 0.002 0.000 0.271 335 G HA3 0.437 4.399 3.960 0.002 0.000 0.271 335 G C 1.007 175.960 174.900 0.088 0.000 1.236 335 G CA 0.110 45.248 45.100 0.063 0.000 0.958 335 G HN 0.272 nan 8.290 nan 0.000 0.512 336 A N -0.747 122.123 122.820 0.083 0.000 2.024 336 A HA -0.026 4.295 4.320 0.002 0.000 0.220 336 A C 1.550 179.200 177.584 0.109 0.000 1.164 336 A CA 1.963 54.055 52.037 0.091 0.000 0.643 336 A CB -0.085 18.959 19.000 0.074 0.000 0.806 336 A HN 0.475 nan 8.150 nan 0.000 0.451 337 D N -0.923 119.544 120.400 0.113 0.000 2.440 337 D HA 0.231 4.873 4.640 0.002 0.000 0.216 337 D C 0.799 177.209 176.300 0.185 0.000 1.150 337 D CA 0.532 54.613 54.000 0.135 0.000 0.832 337 D CB 0.251 41.118 40.800 0.111 0.000 0.992 337 D HN 0.363 nan 8.370 nan 0.000 0.502 338 G N 0.635 109.543 108.800 0.180 0.000 2.522 338 G HA2 0.541 4.503 3.960 0.002 0.000 0.304 338 G HA3 0.541 4.503 3.960 0.002 0.000 0.304 338 G C -0.626 174.450 174.900 0.293 0.000 1.210 338 G CA -0.512 44.714 45.100 0.211 0.000 0.960 338 G HN 0.102 nan 8.290 nan 0.000 0.497 339 F N -0.842 119.150 119.950 0.070 0.000 2.693 339 F HA 0.776 5.305 4.527 0.003 0.000 0.309 339 F C -0.509 175.330 175.800 0.064 0.000 1.129 339 F CA -0.986 56.981 58.000 -0.054 0.000 0.948 339 F CB 1.599 40.440 39.000 -0.265 0.000 1.315 339 F HN 0.825 nan 8.300 nan 0.000 0.447 340 S N 1.597 117.268 115.700 -0.048 0.000 2.607 340 S HA 0.890 5.362 4.470 0.002 0.000 0.273 340 S C -1.391 173.298 174.600 0.148 0.000 1.148 340 S CA -0.720 57.401 58.200 -0.131 0.000 0.833 340 S CB 1.961 65.113 63.200 -0.079 0.000 1.130 340 S HN 1.410 nan 8.310 nan 0.000 0.470 341 F N -1.268 118.747 119.950 0.108 0.000 2.593 341 F HA 0.809 5.337 4.527 0.003 0.000 0.320 341 F C 0.761 176.623 175.800 0.104 0.000 1.060 341 F CA -0.939 57.127 58.000 0.110 0.000 0.940 341 F CB 1.209 40.302 39.000 0.155 0.000 1.268 341 F HN 0.493 nan 8.300 nan 0.000 0.475 342 T N -0.273 114.479 114.554 0.330 0.000 2.953 342 T HA 0.224 4.576 4.350 0.002 0.000 0.247 342 T C 0.441 175.354 174.700 0.354 0.000 1.029 342 T CA 0.597 62.840 62.100 0.238 0.000 1.144 342 T CB -0.109 68.835 68.868 0.127 0.000 0.870 342 T HN 0.458 nan 8.240 nan 0.000 0.446 343 R N 1.082 121.781 120.500 0.333 0.000 2.439 343 R HA 0.665 5.006 4.340 0.002 0.000 0.310 343 R C -0.742 175.549 176.300 -0.015 0.000 0.955 343 R CA -0.565 55.650 56.100 0.193 0.000 0.853 343 R CB 1.520 31.864 30.300 0.073 0.000 1.171 343 R HN 0.246 nan 8.270 nan 0.000 0.449 344 A N 1.716 124.333 122.820 -0.338 0.000 2.566 344 A HA 0.341 4.663 4.320 0.002 0.000 0.245 344 A C 1.383 178.736 177.584 -0.386 0.000 1.056 344 A CA 1.184 52.692 52.037 -0.882 0.000 0.757 344 A CB -0.489 18.128 19.000 -0.638 0.000 0.979 344 A HN 1.032 nan 8.150 nan 0.000 0.508 345 G N 1.719 110.315 108.800 -0.339 0.000 2.179 345 G HA2 -0.221 3.741 3.960 0.002 0.000 0.260 345 G HA3 -0.221 3.741 3.960 0.002 0.000 0.260 345 G C 0.019 174.868 174.900 -0.085 0.000 0.977 345 G CA 0.540 45.546 45.100 -0.157 0.000 0.641 345 G HN 1.075 nan 8.290 nan 0.000 0.533 346 D N 0.230 120.592 120.400 -0.062 0.000 2.280 346 D HA 0.517 5.158 4.640 0.002 0.000 0.236 346 D C 1.341 177.651 176.300 0.017 0.000 1.082 346 D CA -0.675 53.315 54.000 -0.016 0.000 0.834 346 D CB 0.852 41.650 40.800 -0.004 0.000 1.100 346 D HN 0.074 nan 8.370 nan 0.000 0.486 347 E N 1.693 121.900 120.200 0.012 0.000 2.216 347 E HA -0.080 4.272 4.350 0.002 0.000 0.192 347 E C 0.020 176.623 176.600 0.006 0.000 0.988 347 E CA 0.393 56.816 56.400 0.038 0.000 0.834 347 E CB -0.005 29.703 29.700 0.014 0.000 0.772 347 E HN 0.517 nan 8.360 nan 0.000 0.479 348 D N 0.162 120.554 120.400 -0.012 0.000 2.401 348 D HA 0.145 4.786 4.640 0.002 0.000 0.254 348 D C 0.966 177.234 176.300 -0.053 0.000 1.192 348 D CA 1.117 55.099 54.000 -0.031 0.000 0.885 348 D CB 0.255 41.044 40.800 -0.018 0.000 1.147 348 D HN 0.245 nan 8.370 nan 0.000 0.478 349 G N 2.545 111.266 108.800 -0.132 0.000 2.143 349 G HA2 -0.224 3.738 3.960 0.002 0.000 0.249 349 G HA3 -0.224 3.738 3.960 0.002 0.000 0.249 349 G C 0.379 175.025 174.900 -0.422 0.000 0.981 349 G CA 0.320 45.288 45.100 -0.220 0.000 0.665 349 G HN 0.593 nan 8.290 nan 0.000 0.528 350 S N -0.663 114.820 115.700 -0.361 0.000 2.654 350 S HA 0.784 5.255 4.470 0.002 0.000 0.283 350 S C -0.718 173.534 174.600 -0.580 0.000 1.180 350 S CA -0.313 57.708 58.200 -0.300 0.000 1.021 350 S CB 0.959 64.189 63.200 0.050 0.000 1.018 350 S HN 0.334 nan 8.310 nan 0.000 0.532 351 Y N 1.019 121.336 120.300 0.030 0.000 2.361 351 Y HA 0.410 4.961 4.550 0.003 0.000 0.337 351 Y C 0.214 176.069 175.900 -0.075 0.000 0.965 351 Y CA -0.740 57.387 58.100 0.045 0.000 1.091 351 Y CB 1.213 39.700 38.460 0.046 0.000 1.182 351 Y HN 0.598 nan 8.280 nan 0.000 0.450 352 H N 1.552 120.780 119.070 0.264 0.000 2.589 352 H HA 0.368 4.926 4.556 0.002 0.000 0.335 352 H C 0.768 176.203 175.328 0.177 0.000 1.019 352 H CA -0.293 55.884 56.048 0.216 0.000 1.213 352 H CB 1.941 31.776 29.762 0.122 0.000 1.472 352 H HN 0.977 nan 8.280 nan 0.000 0.508 353 G N 3.444 112.395 108.800 0.251 0.000 2.187 353 G HA2 -0.272 3.689 3.960 0.002 0.000 0.261 353 G HA3 -0.272 3.689 3.960 0.002 0.000 0.261 353 G C 0.111 175.103 174.900 0.153 0.000 1.000 353 G CA 1.040 46.248 45.100 0.180 0.000 0.718 353 G HN 0.775 nan 8.290 nan 0.000 0.519 354 Q N -2.201 117.698 119.800 0.165 0.000 2.685 354 Q HA 0.804 5.145 4.340 0.002 0.000 0.301 354 Q C -0.162 175.897 176.000 0.099 0.000 0.924 354 Q CA -0.557 55.325 55.803 0.131 0.000 0.755 354 Q CB 0.661 29.479 28.738 0.134 0.000 1.470 354 Q HN 1.273 nan 8.270 nan 0.000 0.434 355 A N 1.016 123.868 122.820 0.053 0.000 2.259 355 A HA 0.651 4.972 4.320 0.002 0.000 0.278 355 A C 0.226 177.639 177.584 -0.286 0.000 1.107 355 A CA 0.037 52.047 52.037 -0.045 0.000 0.828 355 A CB 0.329 19.346 19.000 0.029 0.000 1.111 355 A HN 0.844 nan 8.150 nan 0.000 0.498 356 S N -0.262 115.108 115.700 -0.551 0.000 2.617 356 S HA 0.374 4.845 4.470 0.002 0.000 0.259 356 S C 0.071 174.423 174.600 -0.413 0.000 1.301 356 S CA 0.124 57.669 58.200 -1.092 0.000 0.984 356 S CB 0.388 63.112 63.200 -0.794 0.000 0.954 356 S HN 0.743 nan 8.310 nan 0.000 0.572 357 K N -0.521 119.686 120.400 -0.321 0.000 3.472 357 K HA -0.186 4.135 4.320 0.002 0.000 0.315 357 K C 0.901 177.282 176.600 -0.364 0.000 1.320 357 K CA 1.165 57.359 56.287 -0.155 0.000 0.962 357 K CB -2.356 30.140 32.500 -0.006 0.000 1.251 357 K HN 1.944 nan 8.250 nan 0.000 0.443 358 G N -0.395 108.226 108.800 -0.299 0.000 2.144 358 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 358 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 358 G C -0.171 174.475 174.900 -0.424 0.000 0.988 358 G CA 0.034 44.931 45.100 -0.339 0.000 0.659 358 G HN 0.140 nan 8.290 nan 0.000 0.522 359 F N 0.753 120.691 119.950 -0.018 0.000 2.458 359 F HA 0.745 5.274 4.527 0.002 0.000 0.330 359 F C 0.734 176.536 175.800 0.003 0.000 1.082 359 F CA -0.781 57.215 58.000 -0.007 0.000 0.995 359 F CB 1.597 40.585 39.000 -0.020 0.000 1.170 359 F HN -0.094 nan 8.300 nan 0.000 0.478 360 K N 1.459 122.001 120.400 0.236 0.000 2.258 360 K HA 0.621 4.942 4.320 0.002 0.000 0.236 360 K C -0.959 175.716 176.600 0.125 0.000 1.008 360 K CA -0.989 55.387 56.287 0.149 0.000 0.869 360 K CB 1.578 34.148 32.500 0.116 0.000 1.171 360 K HN 0.459 nan 8.250 nan 0.000 0.447 361 L N 1.789 123.068 121.223 0.094 0.000 2.410 361 L HA 0.141 4.482 4.340 0.002 0.000 0.273 361 L C 1.052 177.958 176.870 0.060 0.000 1.152 361 L CA -0.339 54.544 54.840 0.072 0.000 0.855 361 L CB 0.227 42.328 42.059 0.071 0.000 1.129 361 L HN 0.744 nan 8.230 nan 0.000 0.463 362 G N 0.000 108.826 108.800 0.043 0.000 5.446 362 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 362 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 362 G CA 0.000 45.120 45.100 0.034 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925