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 3ojk_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 I N 5.024 125.593 120.570 -0.002 0.000 2.363 5 I HA 0.272 4.427 4.170 -0.024 0.000 0.292 5 I C -2.212 173.905 176.117 0.001 0.000 1.075 5 I CA -1.868 59.425 61.300 -0.011 0.000 1.333 5 I CB 0.590 38.588 38.000 -0.003 0.000 1.415 5 I HN 0.051 nan 8.210 nan 0.000 0.502 6 P HA 0.063 nan 4.420 nan 0.000 0.272 6 P C -0.630 176.641 177.300 -0.049 0.000 1.223 6 P CA -0.628 62.451 63.100 -0.036 0.000 0.784 6 P CB 0.582 32.249 31.700 -0.054 0.000 0.923 7 K N 3.263 123.642 120.400 -0.035 0.000 2.349 7 K HA 0.220 4.526 4.320 -0.024 0.000 0.289 7 K C -2.113 174.421 176.600 -0.109 0.000 1.064 7 K CA -1.506 54.757 56.287 -0.041 0.000 0.947 7 K CB -0.474 32.026 32.500 -0.000 0.000 1.007 7 K HN 0.308 nan 8.250 nan 0.000 0.478 8 P HA -0.077 nan 4.420 nan 0.000 0.269 8 P C 0.527 177.753 177.300 -0.123 0.000 1.217 8 P CA -0.437 62.494 63.100 -0.281 0.000 0.783 8 P CB 0.756 32.059 31.700 -0.661 0.000 0.898 9 V N 0.617 120.476 119.914 -0.091 0.000 2.453 9 V HA -0.103 4.003 4.120 -0.024 0.000 0.247 9 V C 1.212 177.299 176.094 -0.011 0.000 1.048 9 V CA 1.595 63.871 62.300 -0.039 0.000 1.049 9 V CB -1.196 30.606 31.823 -0.034 0.000 0.672 9 V HN 0.663 nan 8.190 nan 0.000 0.457 10 A N 2.301 125.108 122.820 -0.020 0.000 2.498 10 A HA 0.343 4.649 4.320 -0.024 0.000 0.239 10 A C -1.978 175.689 177.584 0.139 0.000 1.068 10 A CA -0.775 51.287 52.037 0.041 0.000 0.766 10 A CB -0.518 18.505 19.000 0.039 0.000 1.003 10 A HN 0.312 nan 8.150 nan 0.000 0.497 11 P HA 0.286 nan 4.420 nan 0.000 0.271 11 P C -0.117 177.212 177.300 0.048 0.000 1.216 11 P CA 0.130 63.271 63.100 0.068 0.000 0.776 11 P CB 0.749 32.453 31.700 0.007 0.000 0.881 12 A N 5.841 128.599 122.820 -0.104 0.000 2.445 12 A HA 0.402 4.707 4.320 -0.024 0.000 0.242 12 A C -1.856 175.510 177.584 -0.363 0.000 1.075 12 A CA -1.166 50.549 52.037 -0.536 0.000 0.777 12 A CB -1.201 17.440 19.000 -0.598 0.000 1.013 12 A HN 0.450 nan 8.150 nan 0.000 0.493 13 P HA 0.054 nan 4.420 nan 0.000 0.269 13 P C -0.807 176.340 177.300 -0.254 0.000 1.209 13 P CA -0.095 62.831 63.100 -0.289 0.000 0.776 13 P CB 0.500 31.983 31.700 -0.361 0.000 0.876 14 D N 2.758 123.056 120.400 -0.169 0.000 2.374 14 D HA 0.174 4.800 4.640 -0.024 0.000 0.240 14 D C -0.163 176.058 176.300 -0.132 0.000 1.229 14 D CA -0.196 53.712 54.000 -0.152 0.000 0.895 14 D CB -0.537 40.201 40.800 -0.104 0.000 1.046 14 D HN 0.190 nan 8.370 nan 0.000 0.498 15 I N 4.877 125.330 120.570 -0.195 0.000 2.395 15 I HA 0.058 4.213 4.170 -0.024 0.000 0.289 15 I C 1.612 177.635 176.117 -0.156 0.000 1.023 15 I CA -0.607 60.599 61.300 -0.157 0.000 1.350 15 I CB 1.545 39.370 38.000 -0.292 0.000 1.409 15 I HN 0.313 nan 8.210 nan 0.000 0.507 16 L N 5.955 127.139 121.223 -0.065 0.000 2.049 16 L HA 0.112 4.438 4.340 -0.024 0.000 0.203 16 L C 0.716 177.565 176.870 -0.035 0.000 1.074 16 L CA 0.927 55.742 54.840 -0.042 0.000 0.749 16 L CB -0.191 41.865 42.059 -0.005 0.000 0.907 16 L HN 0.705 nan 8.230 nan 0.000 0.439 17 R N -1.553 118.955 120.500 0.013 0.000 2.765 17 R HA 0.287 4.613 4.340 -0.024 0.000 0.277 17 R C -0.844 175.538 176.300 0.137 0.000 1.028 17 R CA -0.859 55.270 56.100 0.048 0.000 0.860 17 R CB 0.221 30.519 30.300 -0.002 0.000 1.270 17 R HN 0.066 nan 8.270 nan 0.000 0.484 18 C N 0.071 119.396 119.300 0.042 0.000 2.657 18 C HA 0.709 5.155 4.460 -0.024 0.000 0.420 18 C C 1.278 176.126 174.990 -0.237 0.000 1.323 18 C CA 0.342 59.169 59.018 -0.318 0.000 1.894 18 C CB 0.193 27.360 27.740 -0.956 0.000 2.681 18 C HN 0.948 nan 8.230 nan 0.000 0.613 19 A N 2.443 125.170 122.820 -0.154 0.000 1.917 19 A HA 0.601 4.907 4.320 -0.024 0.000 0.200 19 A C 0.247 177.932 177.584 0.169 0.000 1.671 19 A CA 0.654 52.722 52.037 0.051 0.000 1.034 19 A CB 0.075 19.252 19.000 0.295 0.000 1.057 19 A HN 1.657 nan 8.150 nan 0.000 0.507 20 Y N -3.133 117.219 120.300 0.086 0.000 2.677 20 Y HA 0.741 5.276 4.550 -0.025 0.000 0.334 20 Y C -0.836 175.122 175.900 0.098 0.000 1.196 20 Y CA -1.253 56.915 58.100 0.114 0.000 1.059 20 Y CB 0.587 39.163 38.460 0.192 0.000 1.315 20 Y HN 0.434 nan 8.280 nan 0.000 0.455 21 A N 1.490 124.389 122.820 0.132 0.000 2.365 21 A HA 0.621 4.926 4.320 -0.024 0.000 0.318 21 A C -1.302 176.309 177.584 0.046 0.000 1.091 21 A CA -0.763 51.187 52.037 -0.145 0.000 0.763 21 A CB 1.557 20.462 19.000 -0.157 0.000 1.248 21 A HN 0.798 nan 8.150 nan 0.000 0.442 22 E N 2.536 122.693 120.200 -0.071 0.000 2.109 22 E HA 0.541 4.877 4.350 -0.024 0.000 0.278 22 E C -1.462 175.039 176.600 -0.164 0.000 0.954 22 E CA -0.330 56.031 56.400 -0.064 0.000 0.779 22 E CB 0.620 30.313 29.700 -0.012 0.000 1.093 22 E HN 0.621 nan 8.360 nan 0.000 0.401 23 L N 4.565 125.672 121.223 -0.194 0.000 2.307 23 L HA 0.409 4.735 4.340 -0.024 0.000 0.284 23 L C -0.405 176.388 176.870 -0.128 0.000 1.023 23 L CA -1.196 53.497 54.840 -0.245 0.000 0.810 23 L CB 1.778 43.618 42.059 -0.365 0.000 1.231 23 L HN 0.370 nan 8.230 nan 0.000 0.423 24 V N 4.007 123.887 119.914 -0.057 0.000 2.530 24 V HA 0.303 4.409 4.120 -0.024 0.000 0.282 24 V C 0.210 176.377 176.094 0.122 0.000 1.048 24 V CA -0.460 61.849 62.300 0.014 0.000 0.997 24 V CB 1.466 33.296 31.823 0.012 0.000 0.987 24 V HN 0.553 nan 8.190 nan 0.000 0.477 25 V N 1.845 121.804 119.914 0.076 0.000 2.914 25 V HA 0.636 4.742 4.120 -0.024 0.000 0.314 25 V C 0.690 176.804 176.094 0.033 0.000 1.084 25 V CA 0.165 62.518 62.300 0.088 0.000 0.963 25 V CB 1.714 33.597 31.823 0.099 0.000 1.025 25 V HN 0.837 nan 8.190 nan 0.000 0.432 26 T N -1.961 112.599 114.554 0.011 0.000 3.009 26 T HA 0.137 4.473 4.350 -0.024 0.000 0.258 26 T C 0.432 175.131 174.700 -0.001 0.000 1.063 26 T CA 1.167 63.264 62.100 -0.004 0.000 1.139 26 T CB -0.070 68.783 68.868 -0.024 0.000 0.890 26 T HN 0.823 nan 8.240 nan 0.000 0.471 27 D N 0.332 120.735 120.400 0.004 0.000 2.421 27 D HA 0.264 4.890 4.640 -0.024 0.000 0.254 27 D C 0.572 176.886 176.300 0.023 0.000 1.238 27 D CA -0.605 53.399 54.000 0.007 0.000 0.919 27 D CB 1.704 42.503 40.800 -0.002 0.000 1.152 27 D HN 0.015 nan 8.370 nan 0.000 0.552 28 L N 4.464 125.701 121.223 0.022 0.000 2.046 28 L HA -0.011 4.315 4.340 -0.024 0.000 0.208 28 L C 2.189 179.083 176.870 0.040 0.000 1.077 28 L CA 2.270 57.128 54.840 0.030 0.000 0.747 28 L CB -0.408 41.661 42.059 0.017 0.000 0.896 28 L HN 0.527 nan 8.230 nan 0.000 0.432 29 A N -0.847 121.990 122.820 0.028 0.000 1.902 29 A HA -0.236 4.070 4.320 -0.024 0.000 0.217 29 A C 2.343 179.953 177.584 0.042 0.000 1.181 29 A CA 1.919 53.974 52.037 0.029 0.000 0.623 29 A CB -0.475 18.534 19.000 0.016 0.000 0.818 29 A HN 0.459 nan 8.150 nan 0.000 0.443 30 K N -0.152 120.271 120.400 0.037 0.000 2.097 30 K HA -0.068 4.238 4.320 -0.024 0.000 0.206 30 K C 2.331 178.979 176.600 0.080 0.000 1.049 30 K CA 1.486 57.797 56.287 0.040 0.000 0.933 30 K CB -0.171 32.337 32.500 0.012 0.000 0.717 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 S N 0.700 116.464 115.700 0.106 0.000 2.383 31 S HA -0.109 4.347 4.470 -0.024 0.000 0.227 31 S C 1.858 176.642 174.600 0.307 0.000 1.026 31 S CA 0.870 59.201 58.200 0.218 0.000 0.981 31 S CB -0.111 63.225 63.200 0.227 0.000 0.818 31 S HN 0.289 nan 8.310 nan 0.000 0.472 32 R N 1.989 122.598 120.500 0.182 0.000 2.083 32 R HA -0.110 4.216 4.340 -0.024 0.000 0.237 32 R C 2.297 178.669 176.300 0.120 0.000 1.137 32 R CA 1.467 57.654 56.100 0.145 0.000 0.951 32 R CB -0.432 29.910 30.300 0.069 0.000 0.851 32 R HN 0.411 nan 8.270 nan 0.000 0.434 33 N N -0.056 118.700 118.700 0.092 0.000 2.094 33 N HA -0.239 4.486 4.740 -0.024 0.000 0.191 33 N C 1.731 177.273 175.510 0.053 0.000 1.023 33 N CA 1.608 54.692 53.050 0.056 0.000 0.857 33 N CB -0.189 38.328 38.487 0.050 0.000 1.013 33 N HN 0.208 nan 8.380 nan 0.000 0.426 34 F N 0.666 120.563 119.950 -0.087 0.000 2.084 34 F HA -0.118 4.398 4.527 -0.018 0.000 0.296 34 F C 1.810 177.452 175.800 -0.264 0.000 1.111 34 F CA 1.377 59.245 58.000 -0.220 0.000 1.224 34 F CB -0.608 38.179 39.000 -0.355 0.000 0.991 34 F HN 0.019 nan 8.300 nan 0.000 0.471 35 Y N -0.914 119.422 120.300 0.059 0.000 2.337 35 Y HA -0.061 4.475 4.550 -0.023 0.000 0.293 35 Y C 2.199 177.990 175.900 -0.181 0.000 1.123 35 Y CA 1.240 59.285 58.100 -0.092 0.000 1.201 35 Y CB -0.559 37.913 38.460 0.021 0.000 1.011 35 Y HN -0.080 nan 8.280 nan 0.000 0.545 36 V N -0.929 118.987 119.914 0.005 0.000 2.521 36 V HA -0.102 4.004 4.120 -0.024 0.000 0.239 36 V C 1.545 177.569 176.094 -0.117 0.000 1.053 36 V CA 1.412 63.671 62.300 -0.068 0.000 1.073 36 V CB -0.292 31.515 31.823 -0.027 0.000 0.746 36 V HN 0.183 nan 8.190 nan 0.000 0.476 37 D N 0.357 120.702 120.400 -0.091 0.000 2.137 37 D HA -0.067 4.559 4.640 -0.024 0.000 0.202 37 D C 2.109 178.321 176.300 -0.147 0.000 0.970 37 D CA 1.162 55.104 54.000 -0.097 0.000 0.837 37 D CB 0.042 40.808 40.800 -0.057 0.000 0.981 37 D HN 0.285 nan 8.370 nan 0.000 0.475 38 V N 0.877 120.663 119.914 -0.213 0.000 2.331 38 V HA -0.077 4.029 4.120 -0.024 0.000 0.242 38 V C 2.469 178.361 176.094 -0.336 0.000 1.034 38 V CA 0.951 63.080 62.300 -0.286 0.000 1.027 38 V CB -0.247 31.335 31.823 -0.403 0.000 0.667 38 V HN 0.119 nan 8.190 nan 0.000 0.457 39 L N 0.108 121.075 121.223 -0.427 0.000 2.446 39 L HA 0.305 4.631 4.340 -0.024 0.000 0.219 39 L C 1.751 178.438 176.870 -0.306 0.000 1.116 39 L CA 0.935 55.541 54.840 -0.390 0.000 0.844 39 L CB -0.319 41.458 42.059 -0.470 0.000 0.970 39 L HN 0.613 nan 8.230 nan 0.000 0.457 40 G N 0.780 109.413 108.800 -0.278 0.000 2.136 40 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.242 40 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.242 40 G C 0.246 174.891 174.900 -0.425 0.000 0.989 40 G CA -0.173 44.743 45.100 -0.307 0.000 0.682 40 G HN 0.197 nan 8.290 nan 0.000 0.522 41 L N 1.015 122.041 121.223 -0.329 0.000 2.483 41 L HA 0.309 4.635 4.340 -0.024 0.000 0.275 41 L C 0.993 177.651 176.870 -0.354 0.000 1.220 41 L CA -0.465 54.196 54.840 -0.298 0.000 0.833 41 L CB 0.345 42.295 42.059 -0.181 0.000 1.102 41 L HN 0.199 nan 8.230 nan 0.000 0.490 42 H N 1.370 120.442 119.070 0.004 0.000 2.489 42 H HA 0.237 4.780 4.556 -0.021 0.000 0.322 42 H C -0.605 174.729 175.328 0.011 0.000 1.091 42 H CA -0.669 55.392 56.048 0.021 0.000 1.291 42 H CB 1.646 31.437 29.762 0.048 0.000 1.436 42 H HN 0.206 nan 8.280 nan 0.000 0.480 43 V N 3.489 123.460 119.914 0.094 0.000 2.427 43 V HA -0.043 4.063 4.120 -0.024 0.000 0.268 43 V C 1.080 177.209 176.094 0.059 0.000 1.046 43 V CA 0.227 62.563 62.300 0.060 0.000 0.970 43 V CB 1.153 32.995 31.823 0.031 0.000 1.001 43 V HN 0.846 nan 8.190 nan 0.000 0.476 44 S N 3.544 119.267 115.700 0.038 0.000 2.406 44 S HA 0.113 4.569 4.470 -0.024 0.000 0.224 44 S C -0.053 174.601 174.600 0.090 0.000 1.030 44 S CA 0.726 58.896 58.200 -0.050 0.000 0.958 44 S CB 0.065 63.028 63.200 -0.395 0.000 0.811 44 S HN 0.741 nan 8.310 nan 0.000 0.489 45 Y N 0.905 121.218 120.300 0.022 0.000 2.565 45 Y HA 0.439 4.975 4.550 -0.023 0.000 0.330 45 Y C -1.830 174.154 175.900 0.141 0.000 1.150 45 Y CA -1.079 57.044 58.100 0.039 0.000 1.055 45 Y CB 0.887 39.297 38.460 -0.083 0.000 1.337 45 Y HN 0.191 nan 8.280 nan 0.000 0.457 46 E N 2.869 122.682 120.200 -0.645 0.000 2.412 46 E HA 0.608 4.944 4.350 -0.024 0.000 0.279 46 E C -2.022 174.237 176.600 -0.569 0.000 0.984 46 E CA -0.928 55.258 56.400 -0.357 0.000 0.788 46 E CB 3.095 32.713 29.700 -0.136 0.000 1.277 46 E HN 0.499 nan 8.360 nan 0.000 0.455 47 D N 0.524 120.816 120.400 -0.180 0.000 2.867 47 D HA 0.154 4.780 4.640 -0.024 0.000 0.308 47 D C 0.209 176.500 176.300 -0.016 0.000 1.202 47 D CA -0.573 53.372 54.000 -0.091 0.000 1.035 47 D CB 0.088 40.907 40.800 0.032 0.000 1.427 47 D HN 0.398 nan 8.370 nan 0.000 0.570 48 E N -0.611 119.593 120.200 0.007 0.000 2.409 48 E HA 0.029 4.365 4.350 -0.024 0.000 0.198 48 E C 0.772 177.385 176.600 0.023 0.000 1.024 48 E CA 0.949 57.355 56.400 0.012 0.000 0.861 48 E CB -0.258 29.451 29.700 0.014 0.000 0.788 48 E HN 0.312 nan 8.360 nan 0.000 0.521 49 N N -0.342 118.384 118.700 0.043 0.000 2.397 49 N HA 0.094 4.820 4.740 -0.024 0.000 0.190 49 N C -0.088 175.444 175.510 0.036 0.000 1.099 49 N CA 0.276 53.352 53.050 0.043 0.000 0.876 49 N CB 0.736 39.258 38.487 0.059 0.000 1.143 49 N HN 0.143 nan 8.380 nan 0.000 0.468 50 Q N 0.185 120.022 119.800 0.062 0.000 2.418 50 Q HA 0.551 4.877 4.340 -0.024 0.000 0.282 50 Q C -1.278 174.749 176.000 0.045 0.000 1.044 50 Q CA -0.471 55.344 55.803 0.021 0.000 0.813 50 Q CB 3.022 31.803 28.738 0.072 0.000 1.428 50 Q HN 0.001 nan 8.270 nan 0.000 0.402 51 I N 1.355 121.883 120.570 -0.069 0.000 2.498 51 I HA 0.386 4.542 4.170 -0.024 0.000 0.290 51 I C -1.357 174.673 176.117 -0.146 0.000 1.032 51 I CA -0.740 60.552 61.300 -0.013 0.000 1.073 51 I CB 1.345 39.328 38.000 -0.028 0.000 1.251 51 I HN 0.514 nan 8.210 nan 0.000 0.426 52 Y N 6.392 126.676 120.300 -0.027 0.000 2.334 52 Y HA 0.639 5.176 4.550 -0.022 0.000 0.336 52 Y C -0.374 175.499 175.900 -0.045 0.000 0.960 52 Y CA -0.614 57.447 58.100 -0.066 0.000 1.164 52 Y CB 1.353 39.838 38.460 0.041 0.000 1.155 52 Y HN 0.277 nan 8.280 nan 0.000 0.478 53 L N 5.051 126.304 121.223 0.050 0.000 2.354 53 L HA 0.731 5.057 4.340 -0.024 0.000 0.269 53 L C -0.556 176.379 176.870 0.108 0.000 1.005 53 L CA -1.074 53.796 54.840 0.050 0.000 0.819 53 L CB 2.435 44.479 42.059 -0.025 0.000 1.311 53 L HN 0.629 nan 8.230 nan 0.000 0.423 54 R N 0.301 120.869 120.500 0.114 0.000 2.808 54 R HA 0.727 5.053 4.340 -0.024 0.000 0.272 54 R C -0.784 175.634 176.300 0.197 0.000 0.995 54 R CA -0.690 55.496 56.100 0.144 0.000 0.917 54 R CB 1.873 32.220 30.300 0.078 0.000 1.217 54 R HN 0.628 nan 8.270 nan 0.000 0.471 55 S N 0.888 116.720 115.700 0.220 0.000 2.645 55 S HA 0.147 4.603 4.470 -0.024 0.000 0.266 55 S C 0.658 175.431 174.600 0.288 0.000 1.258 55 S CA -0.752 57.607 58.200 0.265 0.000 0.990 55 S CB 0.503 63.880 63.200 0.295 0.000 0.967 55 S HN 0.602 nan 8.310 nan 0.000 0.556 56 F N 1.323 121.361 119.950 0.146 0.000 2.161 56 F HA -0.018 4.495 4.527 -0.024 0.000 0.300 56 F C 2.061 177.895 175.800 0.056 0.000 1.089 56 F CA 1.789 59.828 58.000 0.065 0.000 1.282 56 F CB -0.307 38.775 39.000 0.138 0.000 1.010 56 F HN 0.768 nan 8.300 nan 0.000 0.485 57 E N -0.466 119.833 120.200 0.165 0.000 2.463 57 E HA 0.003 4.339 4.350 -0.024 0.000 0.193 57 E C 0.117 176.745 176.600 0.046 0.000 1.041 57 E CA -0.163 56.282 56.400 0.074 0.000 0.879 57 E CB 0.117 29.919 29.700 0.170 0.000 0.997 57 E HN 0.210 nan 8.360 nan 0.000 0.478 58 E N 0.442 120.665 120.200 0.039 0.000 2.343 58 E HA 0.064 4.400 4.350 -0.024 0.000 0.269 58 E C 0.005 176.606 176.600 0.001 0.000 1.047 58 E CA -0.269 56.130 56.400 -0.001 0.000 0.874 58 E CB 0.470 30.157 29.700 -0.023 0.000 1.033 58 E HN 0.126 nan 8.360 nan 0.000 0.409 59 F N 3.850 123.724 119.950 -0.126 0.000 2.752 59 F HA 0.335 4.848 4.527 -0.023 0.000 0.310 59 F C 0.546 176.229 175.800 -0.196 0.000 1.097 59 F CA -0.650 57.246 58.000 -0.172 0.000 1.238 59 F CB -0.518 38.337 39.000 -0.242 0.000 1.061 59 F HN 0.374 nan 8.300 nan 0.000 0.591 60 I N -0.565 119.419 120.570 -0.976 0.000 3.138 60 I HA 0.105 4.260 4.170 -0.024 0.000 0.288 60 I C 2.100 178.064 176.117 -0.255 0.000 1.148 60 I CA -0.333 60.616 61.300 -0.586 0.000 1.315 60 I CB 0.267 37.931 38.000 -0.559 0.000 1.426 60 I HN 0.154 nan 8.210 nan 0.000 0.615 61 H N 2.310 121.204 119.070 -0.292 0.000 2.352 61 H HA -0.118 4.424 4.556 -0.024 0.000 0.299 61 H C -0.121 175.163 175.328 -0.072 0.000 1.097 61 H CA 1.990 57.935 56.048 -0.171 0.000 1.311 61 H CB 0.173 29.835 29.762 -0.166 0.000 1.377 61 H HN 0.821 nan 8.280 nan 0.000 0.504 62 H N -2.917 116.125 119.070 -0.046 0.000 3.042 62 H HA 0.166 4.709 4.556 -0.022 0.000 0.346 62 H C -0.689 174.647 175.328 0.014 0.000 1.294 62 H CA -0.613 55.410 56.048 -0.041 0.000 1.141 62 H CB 0.593 30.368 29.762 0.022 0.000 1.872 62 H HN 0.043 nan 8.280 nan 0.000 0.541 63 N N -0.235 118.616 118.700 0.251 0.000 2.227 63 N HA 0.179 4.905 4.740 -0.024 0.000 0.196 63 N C -0.668 175.068 175.510 0.376 0.000 1.142 63 N CA 0.001 53.232 53.050 0.302 0.000 0.887 63 N CB 1.058 39.731 38.487 0.310 0.000 1.022 63 N HN 0.236 nan 8.380 nan 0.000 0.500 64 L N 0.925 122.319 121.223 0.285 0.000 2.493 64 L HA 0.477 4.803 4.340 -0.024 0.000 0.265 64 L C -1.713 175.078 176.870 -0.133 0.000 0.954 64 L CA -0.814 54.101 54.840 0.125 0.000 0.844 64 L CB 1.968 44.072 42.059 0.075 0.000 1.302 64 L HN -0.289 nan 8.230 nan 0.000 0.405 65 V N 5.770 125.538 119.914 -0.244 0.000 2.417 65 V HA 0.490 4.596 4.120 -0.024 0.000 0.291 65 V C -0.196 175.680 176.094 -0.364 0.000 1.024 65 V CA -0.574 61.408 62.300 -0.530 0.000 0.861 65 V CB 1.586 32.971 31.823 -0.729 0.000 0.985 65 V HN 0.564 nan 8.190 nan 0.000 0.436 66 L N 4.437 125.446 121.223 -0.357 0.000 2.265 66 L HA 0.548 4.874 4.340 -0.024 0.000 0.289 66 L C 0.110 176.868 176.870 -0.186 0.000 1.033 66 L CA -0.026 54.676 54.840 -0.230 0.000 0.814 66 L CB 1.400 43.355 42.059 -0.174 0.000 1.203 66 L HN 0.584 nan 8.230 nan 0.000 0.423 67 T N 2.802 117.279 114.554 -0.128 0.000 2.786 67 T HA 0.189 4.525 4.350 -0.024 0.000 0.283 67 T C -0.110 174.570 174.700 -0.032 0.000 0.992 67 T CA -0.640 61.410 62.100 -0.084 0.000 0.954 67 T CB 1.506 70.326 68.868 -0.080 0.000 0.934 67 T HN 0.421 nan 8.240 nan 0.000 0.440 68 K N 2.499 122.891 120.400 -0.014 0.000 2.447 68 K HA 0.442 4.748 4.320 -0.024 0.000 0.281 68 K C 0.279 176.880 176.600 0.002 0.000 1.031 68 K CA 0.007 56.295 56.287 0.001 0.000 1.019 68 K CB -0.024 32.480 32.500 0.006 0.000 0.918 68 K HN 0.810 nan 8.250 nan 0.000 0.476 69 G N 3.417 112.219 108.800 0.004 0.000 2.649 69 G HA2 0.306 4.252 3.960 -0.024 0.000 0.290 69 G HA3 0.306 4.252 3.960 -0.024 0.000 0.290 69 G C -2.437 172.462 174.900 -0.001 0.000 1.426 69 G CA -0.970 44.131 45.100 0.002 0.000 0.794 69 G HN 0.465 nan 8.290 nan 0.000 0.483 70 P HA 0.091 nan 4.420 nan 0.000 0.222 70 P C 0.224 177.516 177.300 -0.013 0.000 1.153 70 P CA 0.608 63.703 63.100 -0.009 0.000 0.798 70 P CB 0.587 32.281 31.700 -0.009 0.000 0.796 71 V N 0.628 120.535 119.914 -0.011 0.000 2.482 71 V HA 0.522 4.628 4.120 -0.024 0.000 0.295 71 V C 0.161 176.254 176.094 -0.001 0.000 1.026 71 V CA -1.420 60.870 62.300 -0.016 0.000 0.856 71 V CB 1.268 33.078 31.823 -0.020 0.000 1.001 71 V HN 0.091 nan 8.190 nan 0.000 0.424 72 A N 4.043 126.859 122.820 -0.007 0.000 2.511 72 A HA 0.786 5.092 4.320 -0.024 0.000 0.242 72 A C 0.451 178.094 177.584 0.098 0.000 1.069 72 A CA 0.769 52.831 52.037 0.042 0.000 0.763 72 A CB 0.229 19.171 19.000 -0.097 0.000 1.001 72 A HN 1.920 nan 8.150 nan 0.000 0.498 73 A N 1.703 124.653 122.820 0.217 0.000 2.583 73 A HA 0.518 4.824 4.320 -0.024 0.000 0.292 73 A C -0.962 176.627 177.584 0.008 0.000 1.045 73 A CA -0.626 51.486 52.037 0.125 0.000 0.672 73 A CB 0.272 19.281 19.000 0.015 0.000 1.283 73 A HN 1.951 nan 8.150 nan 0.000 0.419 74 L N 1.143 122.328 121.223 -0.064 0.000 2.418 74 L HA 0.465 4.791 4.340 -0.024 0.000 0.274 74 L C 1.091 177.887 176.870 -0.123 0.000 1.135 74 L CA 0.659 55.409 54.840 -0.149 0.000 0.870 74 L CB 0.466 42.445 42.059 -0.134 0.000 1.154 74 L HN 0.864 nan 8.230 nan 0.000 0.462 75 K N 3.891 124.207 120.400 -0.140 0.000 2.276 75 K HA 0.467 4.773 4.320 -0.024 0.000 0.198 75 K C -0.148 176.356 176.600 -0.160 0.000 1.052 75 K CA 0.632 56.846 56.287 -0.122 0.000 0.984 75 K CB 0.382 32.825 32.500 -0.094 0.000 0.836 75 K HN 0.766 nan 8.250 nan 0.000 0.490 76 A N 0.695 123.388 122.820 -0.211 0.000 2.566 76 A HA 0.476 4.782 4.320 -0.024 0.000 0.297 76 A C -1.508 175.800 177.584 -0.459 0.000 1.059 76 A CA -0.710 51.155 52.037 -0.287 0.000 0.691 76 A CB 1.211 20.032 19.000 -0.298 0.000 1.282 76 A HN 0.146 nan 8.150 nan 0.000 0.401 77 M N 2.290 121.561 119.600 -0.547 0.000 2.066 77 M HA 0.524 4.989 4.480 -0.024 0.000 0.340 77 M C 0.083 175.792 176.300 -0.985 0.000 1.053 77 M CA -0.157 54.524 55.300 -1.033 0.000 0.983 77 M CB 1.355 33.308 32.600 -1.078 0.000 1.520 77 M HN 0.931 nan 8.290 nan 0.000 0.428 78 A N 4.506 126.740 122.820 -0.976 0.000 2.304 78 A HA 0.818 5.124 4.320 -0.024 0.000 0.323 78 A C -1.281 175.944 177.584 -0.597 0.000 1.195 78 A CA -0.394 51.191 52.037 -0.754 0.000 0.826 78 A CB 0.414 18.775 19.000 -1.064 0.000 1.184 78 A HN 0.729 nan 8.150 nan 0.000 0.496 79 F N 1.166 120.968 119.950 -0.247 0.000 2.458 79 F HA 0.534 5.048 4.527 -0.022 0.000 0.336 79 F C 0.744 176.405 175.800 -0.231 0.000 1.114 79 F CA -0.442 57.458 58.000 -0.167 0.000 0.987 79 F CB 1.779 40.665 39.000 -0.190 0.000 1.130 79 F HN 0.637 nan 8.300 nan 0.000 0.458 80 R N 2.738 123.132 120.500 -0.177 0.000 2.357 80 R HA 0.625 4.951 4.340 -0.024 0.000 0.296 80 R C -0.793 175.401 176.300 -0.177 0.000 1.052 80 R CA -0.516 55.230 56.100 -0.590 0.000 0.988 80 R CB 0.937 30.901 30.300 -0.560 0.000 1.025 80 R HN 0.647 nan 8.270 nan 0.000 0.469 81 V N 1.770 121.612 119.914 -0.120 0.000 3.093 81 V HA 0.430 4.535 4.120 -0.024 0.000 0.320 81 V C 1.168 177.345 176.094 0.138 0.000 1.093 81 V CA -0.762 61.564 62.300 0.043 0.000 1.016 81 V CB 1.775 33.649 31.823 0.086 0.000 1.096 81 V HN 0.918 nan 8.190 nan 0.000 0.452 82 R N 0.493 121.044 120.500 0.086 0.000 2.090 82 R HA 0.071 4.397 4.340 -0.024 0.000 0.228 82 R C 0.832 177.174 176.300 0.070 0.000 1.110 82 R CA 1.523 57.690 56.100 0.111 0.000 0.973 82 R CB -0.028 30.284 30.300 0.019 0.000 0.869 82 R HN 1.048 nan 8.270 nan 0.000 0.440 83 T N -4.681 109.812 114.554 -0.100 0.000 2.896 83 T HA 0.373 4.709 4.350 -0.024 0.000 0.297 83 T C -2.388 172.079 174.700 -0.387 0.000 1.108 83 T CA -2.062 59.759 62.100 -0.466 0.000 1.004 83 T CB 2.195 70.893 68.868 -0.282 0.000 1.159 83 T HN -0.257 nan 8.240 nan 0.000 0.499 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.113 178.385 177.300 -0.046 0.000 1.154 84 P CA 1.295 64.303 63.100 -0.154 0.000 0.865 84 P CB 0.040 31.646 31.700 -0.156 0.000 0.789 85 E N -0.755 119.391 120.200 -0.090 0.000 2.204 85 E HA -0.164 4.172 4.350 -0.024 0.000 0.195 85 E C 1.621 178.205 176.600 -0.027 0.000 0.990 85 E CA 0.971 57.344 56.400 -0.045 0.000 0.821 85 E CB -0.882 28.781 29.700 -0.061 0.000 0.750 85 E HN 0.359 nan 8.360 nan 0.000 0.477 86 D N -0.287 120.092 120.400 -0.036 0.000 2.264 86 D HA -0.089 4.537 4.640 -0.024 0.000 0.208 86 D C 1.723 178.026 176.300 0.006 0.000 0.966 86 D CA 0.620 54.602 54.000 -0.031 0.000 0.864 86 D CB 0.251 41.029 40.800 -0.037 0.000 0.933 86 D HN 0.104 nan 8.370 nan 0.000 0.499 87 V N 1.674 121.630 119.914 0.070 0.000 2.307 87 V HA -0.195 3.911 4.120 -0.024 0.000 0.245 87 V C 2.008 178.161 176.094 0.099 0.000 1.045 87 V CA 1.497 63.875 62.300 0.131 0.000 1.024 87 V CB -0.357 31.586 31.823 0.200 0.000 0.651 87 V HN 0.039 nan 8.190 nan 0.000 0.449 88 D N 0.330 120.773 120.400 0.072 0.000 2.123 88 D HA -0.173 4.453 4.640 -0.024 0.000 0.196 88 D C 2.222 178.552 176.300 0.050 0.000 0.992 88 D CA 1.320 55.357 54.000 0.062 0.000 0.833 88 D CB -0.211 40.615 40.800 0.042 0.000 0.954 88 D HN 0.427 nan 8.370 nan 0.000 0.455 89 K N 0.658 121.068 120.400 0.017 0.000 2.063 89 K HA -0.091 4.215 4.320 -0.024 0.000 0.208 89 K C 2.195 178.801 176.600 0.010 0.000 1.048 89 K CA 1.158 57.446 56.287 0.002 0.000 0.928 89 K CB -0.120 32.352 32.500 -0.047 0.000 0.713 89 K HN 0.028 nan 8.250 nan 0.000 0.442 90 A N 1.518 124.313 122.820 -0.042 0.000 1.883 90 A HA -0.264 4.042 4.320 -0.024 0.000 0.217 90 A C 2.082 179.780 177.584 0.189 0.000 1.186 90 A CA 1.861 53.862 52.037 -0.060 0.000 0.624 90 A CB -0.529 18.285 19.000 -0.310 0.000 0.822 90 A HN 0.429 nan 8.150 nan 0.000 0.444 91 E N -0.283 120.017 120.200 0.168 0.000 2.051 91 E HA -0.142 4.194 4.350 -0.024 0.000 0.192 91 E C 2.159 178.870 176.600 0.185 0.000 0.991 91 E CA 1.140 57.660 56.400 0.199 0.000 0.799 91 E CB -0.278 29.515 29.700 0.154 0.000 0.748 91 E HN 0.541 nan 8.360 nan 0.000 0.449 92 A N 0.096 122.998 122.820 0.136 0.000 1.902 92 A HA -0.205 4.101 4.320 -0.024 0.000 0.217 92 A C 2.042 179.693 177.584 0.112 0.000 1.181 92 A CA 1.502 53.602 52.037 0.104 0.000 0.623 92 A CB -0.919 18.126 19.000 0.074 0.000 0.818 92 A HN 0.571 nan 8.150 nan 0.000 0.443 93 Y N -1.188 119.103 120.300 -0.014 0.000 2.114 93 Y HA -0.249 4.286 4.550 -0.024 0.000 0.284 93 Y C 2.212 178.031 175.900 -0.136 0.000 1.143 93 Y CA 2.159 60.194 58.100 -0.107 0.000 1.135 93 Y CB -0.400 37.940 38.460 -0.199 0.000 0.980 93 Y HN 0.373 nan 8.280 nan 0.000 0.499 94 Y N 0.356 120.791 120.300 0.225 0.000 2.352 94 Y HA -0.237 4.299 4.550 -0.023 0.000 0.292 94 Y C 2.526 178.457 175.900 0.052 0.000 1.136 94 Y CA 1.709 59.899 58.100 0.150 0.000 1.227 94 Y CB -0.463 38.118 38.460 0.201 0.000 0.991 94 Y HN 0.247 nan 8.280 nan 0.000 0.545 95 Q N -0.150 119.751 119.800 0.169 0.000 2.079 95 Q HA -0.237 4.089 4.340 -0.024 0.000 0.200 95 Q C 2.154 178.164 176.000 0.017 0.000 0.974 95 Q CA 1.630 57.487 55.803 0.090 0.000 0.840 95 Q CB -0.128 28.657 28.738 0.079 0.000 0.898 95 Q HN 0.542 nan 8.270 nan 0.000 0.430 96 E N 0.661 120.837 120.200 -0.040 0.000 2.153 96 E HA -0.161 4.175 4.350 -0.024 0.000 0.194 96 E C 1.619 178.142 176.600 -0.129 0.000 0.988 96 E CA 0.579 56.918 56.400 -0.102 0.000 0.811 96 E CB 0.044 29.643 29.700 -0.167 0.000 0.746 96 E HN 0.322 nan 8.360 nan 0.000 0.466 97 L N -0.405 120.723 121.223 -0.158 0.000 2.551 97 L HA 0.039 4.365 4.340 -0.024 0.000 0.228 97 L C 1.356 178.195 176.870 -0.051 0.000 1.153 97 L CA 0.597 55.357 54.840 -0.134 0.000 0.851 97 L CB -0.159 41.806 42.059 -0.155 0.000 0.959 97 L HN 0.467 nan 8.230 nan 0.000 0.451 98 G N -0.719 108.071 108.800 -0.017 0.000 2.137 98 G HA2 -0.245 3.700 3.960 -0.024 0.000 0.237 98 G HA3 -0.245 3.700 3.960 -0.024 0.000 0.237 98 G C 0.114 175.028 174.900 0.023 0.000 1.002 98 G CA -0.050 45.048 45.100 -0.002 0.000 0.702 98 G HN 0.331 nan 8.290 nan 0.000 0.515 99 C N 0.064 119.407 119.300 0.072 0.000 2.370 99 C HA 0.709 5.155 4.460 -0.024 0.000 0.354 99 C C 1.174 176.215 174.990 0.085 0.000 1.218 99 C CA -0.902 58.172 59.018 0.094 0.000 2.154 99 C CB 1.158 29.021 27.740 0.205 0.000 2.391 99 C HN 0.608 nan 8.230 nan 0.000 0.540 100 R N 1.400 121.930 120.500 0.049 0.000 2.389 100 R HA 0.454 4.780 4.340 -0.024 0.000 0.295 100 R C 0.070 176.402 176.300 0.055 0.000 1.075 100 R CA 0.440 56.566 56.100 0.043 0.000 1.005 100 R CB 0.600 30.911 30.300 0.018 0.000 0.987 100 R HN 0.994 nan 8.270 nan 0.000 0.452 101 T N 0.070 114.670 114.554 0.077 0.000 2.896 101 T HA 0.424 4.760 4.350 -0.024 0.000 0.297 101 T C -0.887 173.886 174.700 0.122 0.000 1.108 101 T CA -0.955 61.204 62.100 0.099 0.000 1.004 101 T CB 2.094 71.043 68.868 0.135 0.000 1.159 101 T HN 0.624 nan 8.240 nan 0.000 0.499 102 E N 0.377 120.681 120.200 0.173 0.000 2.278 102 E HA 0.535 4.871 4.350 -0.024 0.000 0.272 102 E C -1.373 175.437 176.600 0.349 0.000 0.890 102 E CA -0.805 55.744 56.400 0.249 0.000 0.770 102 E CB 1.857 31.753 29.700 0.326 0.000 1.212 102 E HN 0.619 nan 8.360 nan 0.000 0.415 103 R N 3.220 123.864 120.500 0.240 0.000 2.393 103 R HA 0.422 4.748 4.340 -0.024 0.000 0.315 103 R C -1.152 175.191 176.300 0.072 0.000 0.952 103 R CA -0.416 55.810 56.100 0.211 0.000 0.842 103 R CB 0.949 31.341 30.300 0.153 0.000 1.163 103 R HN 0.418 nan 8.270 nan 0.000 0.450 104 R N 4.266 124.764 120.500 -0.002 0.000 2.371 104 R HA 0.236 4.562 4.340 -0.024 0.000 0.312 104 R C 0.313 176.579 176.300 -0.058 0.000 0.980 104 R CA -0.885 55.095 56.100 -0.199 0.000 0.867 104 R CB 1.478 31.365 30.300 -0.688 0.000 1.163 104 R HN 0.475 nan 8.270 nan 0.000 0.492 105 K N 0.958 121.343 120.400 -0.025 0.000 2.211 105 K HA -0.138 4.168 4.320 -0.024 0.000 0.204 105 K C 0.203 176.808 176.600 0.008 0.000 1.047 105 K CA 1.453 57.750 56.287 0.016 0.000 0.935 105 K CB 0.287 32.793 32.500 0.010 0.000 0.728 105 K HN 0.529 nan 8.250 nan 0.000 0.452 106 D N -0.489 119.887 120.400 -0.041 0.000 2.440 106 D HA 0.164 4.790 4.640 -0.024 0.000 0.216 106 D C 0.431 176.694 176.300 -0.062 0.000 1.150 106 D CA 0.291 54.264 54.000 -0.045 0.000 0.832 106 D CB 0.814 41.578 40.800 -0.060 0.000 0.992 106 D HN 0.233 nan 8.370 nan 0.000 0.502 107 G N 0.231 108.994 108.800 -0.061 0.000 2.699 107 G HA2 -0.252 3.693 3.960 -0.024 0.000 0.686 107 G HA3 -0.252 3.693 3.960 -0.024 0.000 0.686 107 G C 0.069 174.905 174.900 -0.107 0.000 1.301 107 G CA -0.808 44.291 45.100 -0.002 0.000 0.816 107 G HN 0.132 nan 8.290 nan 0.000 0.595 108 F N 0.083 120.056 119.950 0.039 0.000 2.446 108 F HA 0.367 4.880 4.527 -0.024 0.000 0.292 108 F C 1.760 177.579 175.800 0.033 0.000 1.096 108 F CA 1.176 59.201 58.000 0.042 0.000 1.438 108 F CB 0.539 39.577 39.000 0.064 0.000 1.107 108 F HN 0.705 nan 8.300 nan 0.000 0.546 109 V N -2.472 117.566 119.914 0.206 0.000 3.040 109 V HA 0.459 4.565 4.120 -0.024 0.000 0.312 109 V C -0.452 175.675 176.094 0.054 0.000 1.115 109 V CA -1.808 60.586 62.300 0.156 0.000 0.998 109 V CB 1.569 33.462 31.823 0.117 0.000 1.042 109 V HN -0.101 nan 8.190 nan 0.000 0.433 110 K N 1.402 121.788 120.400 -0.023 0.000 2.469 110 K HA 0.450 4.756 4.320 -0.024 0.000 0.274 110 K C 1.240 177.541 176.600 -0.498 0.000 0.983 110 K CA 0.934 56.985 56.287 -0.393 0.000 0.974 110 K CB 0.394 32.419 32.500 -0.792 0.000 0.913 110 K HN 1.658 nan 8.250 nan 0.000 0.493 111 G N 1.349 109.773 108.800 -0.626 0.000 2.179 111 G HA2 -0.216 3.730 3.960 -0.024 0.000 0.260 111 G HA3 -0.216 3.730 3.960 -0.024 0.000 0.260 111 G C 0.031 174.706 174.900 -0.375 0.000 0.977 111 G CA -0.144 44.498 45.100 -0.763 0.000 0.641 111 G HN 0.419 nan 8.290 nan 0.000 0.533 112 I N 1.167 121.581 120.570 -0.261 0.000 2.441 112 I HA 0.614 4.770 4.170 -0.024 0.000 0.295 112 I C 1.281 177.350 176.117 -0.079 0.000 0.994 112 I CA -0.079 61.084 61.300 -0.227 0.000 1.144 112 I CB 0.950 38.781 38.000 -0.282 0.000 1.314 112 I HN 0.109 nan 8.210 nan 0.000 0.445 113 G N 3.552 112.359 108.800 0.012 0.000 2.975 113 G HA2 0.049 3.995 3.960 -0.024 0.000 0.159 113 G HA3 0.049 3.995 3.960 -0.024 0.000 0.159 113 G C -0.460 174.522 174.900 0.136 0.000 1.525 113 G CA -0.156 44.985 45.100 0.068 0.000 1.075 113 G HN 0.579 nan 8.290 nan 0.000 0.574 114 D N 0.651 121.151 120.400 0.167 0.000 2.581 114 D HA 0.378 5.004 4.640 -0.024 0.000 0.238 114 D C 0.057 176.533 176.300 0.293 0.000 1.145 114 D CA 0.867 54.981 54.000 0.191 0.000 0.866 114 D CB 0.175 41.083 40.800 0.180 0.000 1.151 114 D HN 0.549 nan 8.370 nan 0.000 0.500 115 A N 3.772 126.778 122.820 0.310 0.000 2.455 115 A HA 0.577 4.883 4.320 -0.024 0.000 0.300 115 A C -1.570 176.305 177.584 0.484 0.000 1.040 115 A CA -0.861 51.443 52.037 0.446 0.000 0.697 115 A CB 1.393 20.708 19.000 0.524 0.000 1.265 115 A HN 0.551 nan 8.150 nan 0.000 0.407 116 L N 2.069 123.556 121.223 0.440 0.000 2.305 116 L HA 0.709 5.035 4.340 -0.024 0.000 0.284 116 L C -0.168 176.863 176.870 0.270 0.000 1.013 116 L CA -0.086 54.985 54.840 0.384 0.000 0.819 116 L CB 1.156 43.427 42.059 0.353 0.000 1.227 116 L HN 0.753 nan 8.230 nan 0.000 0.417 117 R N 4.023 124.595 120.500 0.120 0.000 2.589 117 R HA 0.833 5.158 4.340 -0.024 0.000 0.293 117 R C -1.203 175.087 176.300 -0.018 0.000 0.963 117 R CA -0.848 55.186 56.100 -0.111 0.000 0.905 117 R CB 2.222 32.201 30.300 -0.535 0.000 1.144 117 R HN 0.587 nan 8.270 nan 0.000 0.459 118 V N -1.308 118.568 119.914 -0.063 0.000 2.962 118 V HA 0.470 4.576 4.120 -0.024 0.000 0.313 118 V C -0.636 175.391 176.094 -0.111 0.000 1.099 118 V CA -1.056 61.186 62.300 -0.098 0.000 0.971 118 V CB 2.207 33.849 31.823 -0.302 0.000 1.028 118 V HN 0.724 nan 8.190 nan 0.000 0.430 119 E N 3.411 123.564 120.200 -0.079 0.000 1.963 119 E HA 0.250 4.586 4.350 -0.024 0.000 0.274 119 E C -0.558 175.994 176.600 -0.080 0.000 1.061 119 E CA -0.407 55.943 56.400 -0.085 0.000 0.847 119 E CB 0.605 30.266 29.700 -0.064 0.000 1.083 119 E HN 0.918 nan 8.360 nan 0.000 0.402 120 D N 3.313 123.637 120.400 -0.127 0.000 2.384 120 D HA 0.027 4.653 4.640 -0.024 0.000 0.244 120 D C -1.719 174.505 176.300 -0.127 0.000 1.251 120 D CA -1.860 52.092 54.000 -0.080 0.000 0.961 120 D CB 0.632 41.325 40.800 -0.178 0.000 1.116 120 D HN 0.054 nan 8.370 nan 0.000 0.484 121 P HA 0.030 nan 4.420 nan 0.000 0.228 121 P C 0.877 178.045 177.300 -0.220 0.000 1.151 121 P CA 0.891 63.824 63.100 -0.278 0.000 0.770 121 P CB 0.062 31.481 31.700 -0.469 0.000 0.786 122 L N -2.673 118.450 121.223 -0.168 0.000 2.607 122 L HA 0.349 4.675 4.340 -0.024 0.000 0.228 122 L C 1.359 178.193 176.870 -0.059 0.000 1.123 122 L CA 0.483 55.323 54.840 0.000 0.000 0.890 122 L CB -0.696 41.482 42.059 0.200 0.000 1.103 122 L HN 0.089 nan 8.230 nan 0.000 0.468 123 G N 0.077 108.795 108.800 -0.135 0.000 2.141 123 G HA2 -0.287 3.659 3.960 -0.024 0.000 0.242 123 G HA3 -0.287 3.659 3.960 -0.024 0.000 0.242 123 G C -0.024 174.646 174.900 -0.382 0.000 0.982 123 G CA -0.392 44.552 45.100 -0.261 0.000 0.662 123 G HN 0.188 nan 8.290 nan 0.000 0.527 124 F N 1.593 121.415 119.950 -0.214 0.000 2.399 124 F HA 0.521 5.033 4.527 -0.025 0.000 0.334 124 F C -1.577 174.090 175.800 -0.221 0.000 1.097 124 F CA -2.407 55.465 58.000 -0.212 0.000 1.076 124 F CB 1.787 40.643 39.000 -0.240 0.000 1.162 124 F HN -0.136 nan 8.300 nan 0.000 0.495 125 P HA 0.067 nan 4.420 nan 0.000 0.280 125 P C -1.305 176.032 177.300 0.062 0.000 1.386 125 P CA 0.011 63.090 63.100 -0.034 0.000 0.899 125 P CB -0.000 31.642 31.700 -0.096 0.000 1.098 126 Y N 1.371 121.585 120.300 -0.143 0.000 2.310 126 Y HA 0.400 4.935 4.550 -0.025 0.000 0.326 126 Y C 1.057 176.753 175.900 -0.340 0.000 1.151 126 Y CA -1.437 56.522 58.100 -0.235 0.000 1.195 126 Y CB 1.251 39.622 38.460 -0.148 0.000 1.210 126 Y HN 0.398 nan 8.280 nan 0.000 0.483 127 E N 2.457 122.459 120.200 -0.330 0.000 2.212 127 E HA 0.547 4.883 4.350 -0.024 0.000 0.268 127 E C -1.952 174.411 176.600 -0.395 0.000 0.902 127 E CA -0.537 55.712 56.400 -0.252 0.000 0.779 127 E CB 1.043 30.629 29.700 -0.190 0.000 1.172 127 E HN 0.385 nan 8.360 nan 0.000 0.409 128 F N 4.445 124.535 119.950 0.234 0.000 2.493 128 F HA 0.498 5.012 4.527 -0.022 0.000 0.329 128 F C -0.514 175.485 175.800 0.331 0.000 1.126 128 F CA -0.784 57.363 58.000 0.244 0.000 0.937 128 F CB 1.145 40.258 39.000 0.189 0.000 1.146 128 F HN 0.374 nan 8.300 nan 0.000 0.442 129 F N 1.272 121.415 119.950 0.322 0.000 2.645 129 F HA 0.633 5.146 4.527 -0.023 0.000 0.310 129 F C -0.877 175.098 175.800 0.292 0.000 1.102 129 F CA -1.280 56.891 58.000 0.283 0.000 0.952 129 F CB 1.185 40.323 39.000 0.231 0.000 1.326 129 F HN 0.383 nan 8.300 nan 0.000 0.456 130 F N 0.710 120.740 119.950 0.134 0.000 2.536 130 F HA 0.447 4.960 4.527 -0.023 0.000 0.278 130 F C 0.585 176.570 175.800 0.308 0.000 0.945 130 F CA 0.383 58.419 58.000 0.060 0.000 1.244 130 F CB 0.068 39.113 39.000 0.074 0.000 1.118 130 F HN 0.524 nan 8.300 nan 0.000 0.725 131 E N 1.788 122.196 120.200 0.347 0.000 2.415 131 E HA 0.241 4.577 4.350 -0.024 0.000 0.260 131 E C -0.537 176.162 176.600 0.166 0.000 1.016 131 E CA 0.359 56.877 56.400 0.197 0.000 0.924 131 E CB 0.626 30.481 29.700 0.258 0.000 0.961 131 E HN 0.138 nan 8.360 nan 0.000 0.459 132 T N 1.915 116.503 114.554 0.058 0.000 2.932 132 T HA 0.175 4.511 4.350 -0.024 0.000 0.318 132 T C -0.758 173.985 174.700 0.072 0.000 1.265 132 T CA -0.755 61.354 62.100 0.015 0.000 1.036 132 T CB 1.447 70.324 68.868 0.015 0.000 1.209 132 T HN 0.262 nan 8.240 nan 0.000 0.484 133 T N 4.527 119.085 114.554 0.005 0.000 2.799 133 T HA 0.248 4.584 4.350 -0.024 0.000 0.296 133 T C 0.193 175.027 174.700 0.223 0.000 0.947 133 T CA 0.054 62.194 62.100 0.066 0.000 1.141 133 T CB -0.300 68.550 68.868 -0.029 0.000 0.891 133 T HN 0.512 nan 8.240 nan 0.000 0.533 134 H N 1.108 120.221 119.070 0.071 0.000 2.629 134 H HA 0.457 4.999 4.556 -0.024 0.000 0.357 134 H C 0.546 175.938 175.328 0.106 0.000 1.121 134 H CA -0.863 55.263 56.048 0.130 0.000 1.406 134 H CB 0.952 30.827 29.762 0.187 0.000 1.456 134 H HN 0.441 nan 8.280 nan 0.000 0.579 135 V N -0.485 119.551 119.914 0.203 0.000 3.156 135 V HA 0.271 4.377 4.120 -0.024 0.000 0.311 135 V C -0.025 176.124 176.094 0.092 0.000 1.208 135 V CA -1.272 61.097 62.300 0.114 0.000 1.063 135 V CB 1.873 33.719 31.823 0.039 0.000 1.098 135 V HN 0.800 nan 8.190 nan 0.000 0.452 136 E N 1.294 121.522 120.200 0.046 0.000 2.406 136 E HA 0.082 4.418 4.350 -0.024 0.000 0.258 136 E C 0.073 176.670 176.600 -0.005 0.000 1.043 136 E CA -0.207 56.206 56.400 0.022 0.000 0.929 136 E CB 0.457 30.155 29.700 -0.003 0.000 0.969 136 E HN 0.617 nan 8.360 nan 0.000 0.462 137 R N 5.028 125.538 120.500 0.017 0.000 2.296 137 R HA 0.066 4.392 4.340 -0.024 0.000 0.323 137 R C 0.451 176.720 176.300 -0.051 0.000 1.067 137 R CA -0.137 55.964 56.100 0.001 0.000 0.946 137 R CB 0.326 30.629 30.300 0.005 0.000 0.991 137 R HN 0.655 nan 8.270 nan 0.000 0.448 138 L N 5.509 126.589 121.223 -0.238 0.000 2.688 138 L HA 0.044 4.370 4.340 -0.024 0.000 0.234 138 L C 1.592 177.840 176.870 -1.037 0.000 1.192 138 L CA -0.313 54.199 54.840 -0.546 0.000 0.984 138 L CB -0.486 41.172 42.059 -0.668 0.000 1.232 138 L HN 0.734 nan 8.230 nan 0.000 0.465 139 H N -0.427 118.197 119.070 -0.742 0.000 2.518 139 H HA -0.069 4.473 4.556 -0.024 0.000 0.289 139 H C 1.293 176.276 175.328 -0.574 0.000 1.051 139 H CA 0.952 56.606 56.048 -0.658 0.000 1.280 139 H CB -0.045 29.595 29.762 -0.203 0.000 1.380 139 H HN 0.433 nan 8.280 nan 0.000 0.566 140 M N 0.641 119.679 119.600 -0.936 0.000 2.496 140 M HA 0.228 4.693 4.480 -0.024 0.000 0.330 140 M C 0.054 176.062 176.300 -0.487 0.000 1.133 140 M CA -0.202 54.660 55.300 -0.731 0.000 0.964 140 M CB 0.999 33.292 32.600 -0.511 0.000 1.401 140 M HN -0.116 nan 8.290 nan 0.000 0.520 141 R N 0.605 120.835 120.500 -0.450 0.000 4.138 141 R HA 0.114 4.440 4.340 -0.024 0.000 0.206 141 R C -0.021 176.399 176.300 0.200 0.000 1.667 141 R CA 0.061 56.103 56.100 -0.097 0.000 1.481 141 R CB -0.893 29.331 30.300 -0.127 0.000 1.388 141 R HN 0.376 nan 8.270 nan 0.000 0.776 142 Y N 0.551 120.999 120.300 0.247 0.000 2.574 142 Y HA -0.172 4.364 4.550 -0.024 0.000 0.294 142 Y C 1.951 177.968 175.900 0.194 0.000 1.142 142 Y CA 1.059 59.293 58.100 0.222 0.000 1.314 142 Y CB 0.018 38.509 38.460 0.052 0.000 0.991 142 Y HN 0.393 nan 8.280 nan 0.000 0.555 143 D N -0.173 120.392 120.400 0.275 0.000 2.310 143 D HA -0.143 4.483 4.640 -0.024 0.000 0.212 143 D C 1.446 177.865 176.300 0.200 0.000 0.965 143 D CA 1.094 55.210 54.000 0.193 0.000 0.879 143 D CB -0.387 40.492 40.800 0.132 0.000 0.921 143 D HN 0.390 nan 8.370 nan 0.000 0.510 144 L N -1.348 120.035 121.223 0.267 0.000 2.556 144 L HA 0.149 4.475 4.340 -0.024 0.000 0.226 144 L C 0.493 177.538 176.870 0.291 0.000 1.089 144 L CA -0.539 54.474 54.840 0.289 0.000 0.864 144 L CB -0.199 42.068 42.059 0.346 0.000 1.067 144 L HN -0.106 nan 8.230 nan 0.000 0.477 145 Y N 2.905 123.273 120.300 0.114 0.000 2.632 145 Y HA 0.001 4.538 4.550 -0.021 0.000 0.329 145 Y C 1.026 176.887 175.900 -0.065 0.000 1.174 145 Y CA -0.643 57.363 58.100 -0.158 0.000 1.469 145 Y CB 0.519 38.904 38.460 -0.125 0.000 1.242 145 Y HN 0.082 nan 8.280 nan 0.000 0.540 146 S N 3.852 119.270 115.700 -0.470 0.000 2.654 146 S HA 0.610 5.066 4.470 -0.024 0.000 0.283 146 S C 1.004 175.345 174.600 -0.432 0.000 1.180 146 S CA -0.503 57.503 58.200 -0.324 0.000 1.021 146 S CB 1.603 64.639 63.200 -0.274 0.000 1.018 146 S HN 0.931 nan 8.310 nan 0.000 0.532 147 A N 1.289 123.997 122.820 -0.187 0.000 2.070 147 A HA 0.233 4.539 4.320 -0.024 0.000 0.220 147 A C 1.592 179.103 177.584 -0.122 0.000 1.159 147 A CA 1.139 53.124 52.037 -0.087 0.000 0.656 147 A CB -1.119 17.872 19.000 -0.015 0.000 0.800 147 A HN 1.277 nan 8.150 nan 0.000 0.453 148 G N -0.563 108.113 108.800 -0.208 0.000 4.044 148 G HA2 0.394 4.340 3.960 -0.024 0.000 0.297 148 G HA3 0.394 4.340 3.960 -0.024 0.000 0.297 148 G C -0.162 174.574 174.900 -0.274 0.000 1.101 148 G CA -0.131 44.855 45.100 -0.190 0.000 0.884 148 G HN 0.333 nan 8.290 nan 0.000 0.538 149 E N 1.024 120.949 120.200 -0.458 0.000 2.415 149 E HA 0.177 4.513 4.350 -0.024 0.000 0.263 149 E C 0.209 176.637 176.600 -0.286 0.000 0.995 149 E CA -0.036 56.059 56.400 -0.508 0.000 0.915 149 E CB 0.344 29.418 29.700 -1.044 0.000 0.951 149 E HN 0.163 nan 8.360 nan 0.000 0.449 150 L N 5.885 127.001 121.223 -0.179 0.000 2.278 150 L HA 0.144 4.470 4.340 -0.024 0.000 0.287 150 L C 1.178 178.079 176.870 0.051 0.000 1.072 150 L CA -0.528 54.275 54.840 -0.062 0.000 0.819 150 L CB 0.887 42.859 42.059 -0.144 0.000 1.176 150 L HN 0.628 nan 8.230 nan 0.000 0.435 151 V N 0.837 120.785 119.914 0.057 0.000 3.125 151 V HA 0.284 4.390 4.120 -0.024 0.000 0.249 151 V C 0.846 177.050 176.094 0.182 0.000 1.113 151 V CA 0.225 62.594 62.300 0.116 0.000 1.106 151 V CB -0.056 31.672 31.823 -0.159 0.000 0.768 151 V HN 0.809 nan 8.190 nan 0.000 0.468 152 R N -0.251 120.362 120.500 0.188 0.000 2.707 152 R HA 0.596 4.922 4.340 -0.024 0.000 0.272 152 R C -1.762 174.640 176.300 0.170 0.000 1.011 152 R CA -0.876 55.322 56.100 0.163 0.000 0.893 152 R CB 2.331 32.691 30.300 0.101 0.000 1.233 152 R HN 0.250 nan 8.270 nan 0.000 0.464 153 L N 1.310 122.544 121.223 0.018 0.000 2.367 153 L HA 0.175 4.501 4.340 -0.024 0.000 0.275 153 L C 0.233 176.912 176.870 -0.318 0.000 1.129 153 L CA 0.773 55.405 54.840 -0.347 0.000 0.839 153 L CB 1.020 42.847 42.059 -0.387 0.000 1.133 153 L HN 0.735 nan 8.230 nan 0.000 0.453 154 D N 1.813 121.953 120.400 -0.433 0.000 2.566 154 D HA 0.094 4.720 4.640 -0.024 0.000 0.253 154 D C -0.213 175.820 176.300 -0.445 0.000 0.992 154 D CA 0.998 54.797 54.000 -0.336 0.000 0.940 154 D CB 0.323 40.984 40.800 -0.232 0.000 1.095 154 D HN 0.762 nan 8.370 nan 0.000 0.480 155 H N -3.081 115.573 119.070 -0.693 0.000 2.932 155 H HA 0.303 4.845 4.556 -0.023 0.000 0.307 155 H C -1.423 173.463 175.328 -0.737 0.000 1.391 155 H CA -0.869 54.706 56.048 -0.789 0.000 1.130 155 H CB -0.006 29.211 29.762 -0.908 0.000 1.836 155 H HN -0.086 nan 8.280 nan 0.000 0.522 156 F N 0.218 120.086 119.950 -0.136 0.000 2.541 156 F HA 0.450 4.962 4.527 -0.024 0.000 0.331 156 F C 0.502 176.212 175.800 -0.150 0.000 1.057 156 F CA -0.924 56.955 58.000 -0.201 0.000 0.975 156 F CB 1.355 40.212 39.000 -0.240 0.000 1.246 156 F HN 0.501 nan 8.300 nan 0.000 0.484 157 N N 1.061 119.679 118.700 -0.136 0.000 2.371 157 N HA 0.242 4.968 4.740 -0.024 0.000 0.291 157 N C -1.831 173.556 175.510 -0.205 0.000 1.053 157 N CA -0.441 52.436 53.050 -0.288 0.000 0.870 157 N CB 1.832 39.927 38.487 -0.653 0.000 1.503 157 N HN 0.703 nan 8.380 nan 0.000 0.485 158 Q N 1.404 121.072 119.800 -0.220 0.000 2.316 158 Q HA 0.476 4.802 4.340 -0.024 0.000 0.264 158 Q C -0.504 175.460 176.000 -0.060 0.000 0.987 158 Q CA -0.951 54.728 55.803 -0.207 0.000 0.852 158 Q CB 2.669 31.012 28.738 -0.659 0.000 1.287 158 Q HN 0.286 nan 8.270 nan 0.000 0.448 159 V N 1.997 121.992 119.914 0.134 0.000 2.432 159 V HA 0.461 4.567 4.120 -0.024 0.000 0.275 159 V C 0.049 176.272 176.094 0.214 0.000 1.043 159 V CA -0.180 62.194 62.300 0.123 0.000 0.925 159 V CB 1.249 33.137 31.823 0.109 0.000 0.985 159 V HN 0.775 nan 8.190 nan 0.000 0.466 160 T N 6.282 120.908 114.554 0.119 0.000 2.956 160 T HA 0.478 4.814 4.350 -0.024 0.000 0.312 160 T C -2.178 172.549 174.700 0.046 0.000 1.151 160 T CA -1.331 60.843 62.100 0.124 0.000 1.024 160 T CB 2.439 71.407 68.868 0.167 0.000 1.140 160 T HN 0.436 nan 8.240 nan 0.000 0.473 161 P HA 0.120 nan 4.420 nan 0.000 0.222 161 P C -0.012 177.282 177.300 -0.010 0.000 1.153 161 P CA 0.757 63.859 63.100 0.004 0.000 0.798 161 P CB 0.271 31.966 31.700 -0.007 0.000 0.796 162 D N -0.243 120.153 120.400 -0.006 0.000 2.446 162 D HA 0.135 4.761 4.640 -0.024 0.000 0.251 162 D C 1.083 177.376 176.300 -0.011 0.000 1.137 162 D CA -0.607 53.383 54.000 -0.017 0.000 0.890 162 D CB 1.206 41.997 40.800 -0.014 0.000 1.071 162 D HN -0.310 nan 8.370 nan 0.000 0.528 163 V N 4.929 124.827 119.914 -0.027 0.000 2.379 163 V HA -0.055 4.050 4.120 -0.024 0.000 0.245 163 V C -0.888 175.202 176.094 -0.006 0.000 1.044 163 V CA 1.208 63.495 62.300 -0.023 0.000 1.036 163 V CB -0.951 30.849 31.823 -0.038 0.000 0.664 163 V HN 0.468 nan 8.190 nan 0.000 0.453 164 P HA -0.145 nan 4.420 nan 0.000 0.217 164 P C 1.732 179.047 177.300 0.025 0.000 1.150 164 P CA 1.299 64.406 63.100 0.010 0.000 0.832 164 P CB -0.070 31.632 31.700 0.002 0.000 0.787 165 R N -0.138 120.374 120.500 0.021 0.000 2.080 165 R HA -0.099 4.227 4.340 -0.024 0.000 0.236 165 R C 2.340 178.686 176.300 0.078 0.000 1.137 165 R CA 2.117 58.237 56.100 0.034 0.000 0.943 165 R CB -1.274 29.033 30.300 0.011 0.000 0.846 165 R HN 0.148 nan 8.270 nan 0.000 0.431 166 G N 0.624 109.471 108.800 0.080 0.000 2.408 166 G HA2 -0.279 3.666 3.960 -0.024 0.000 0.217 166 G HA3 -0.279 3.666 3.960 -0.024 0.000 0.217 166 G C 1.502 176.484 174.900 0.138 0.000 1.150 166 G CA 0.570 45.763 45.100 0.155 0.000 0.776 166 G HN 0.322 nan 8.290 nan 0.000 0.542 167 R N 0.769 121.303 120.500 0.056 0.000 2.081 167 R HA -0.060 4.266 4.340 -0.024 0.000 0.235 167 R C 2.419 178.742 176.300 0.038 0.000 1.131 167 R CA 1.755 57.869 56.100 0.024 0.000 0.960 167 R CB -0.381 29.934 30.300 0.024 0.000 0.856 167 R HN 0.345 nan 8.270 nan 0.000 0.436 168 K N -0.155 120.286 120.400 0.067 0.000 2.057 168 K HA -0.230 4.076 4.320 -0.024 0.000 0.207 168 K C 2.174 178.834 176.600 0.099 0.000 1.049 168 K CA 1.754 58.084 56.287 0.071 0.000 0.931 168 K CB -0.424 32.118 32.500 0.070 0.000 0.714 168 K HN 0.302 nan 8.250 nan 0.000 0.440 169 Y N 1.233 121.546 120.300 0.022 0.000 2.181 169 Y HA -0.147 4.389 4.550 -0.024 0.000 0.288 169 Y C 1.679 177.623 175.900 0.072 0.000 1.146 169 Y CA 1.319 59.445 58.100 0.043 0.000 1.164 169 Y CB -0.352 38.127 38.460 0.032 0.000 0.982 169 Y HN -0.010 nan 8.280 nan 0.000 0.515 170 L N 0.235 121.223 121.223 -0.392 0.000 2.141 170 L HA -0.138 4.187 4.340 -0.024 0.000 0.209 170 L C 2.409 179.230 176.870 -0.082 0.000 1.094 170 L CA 1.512 56.092 54.840 -0.433 0.000 0.763 170 L CB -0.516 41.274 42.059 -0.448 0.000 0.908 170 L HN 0.301 nan 8.230 nan 0.000 0.437 171 E N 0.107 120.289 120.200 -0.031 0.000 2.077 171 E HA -0.229 4.107 4.350 -0.024 0.000 0.193 171 E C 1.687 178.289 176.600 0.003 0.000 0.989 171 E CA 1.310 57.719 56.400 0.016 0.000 0.800 171 E CB -0.022 29.693 29.700 0.024 0.000 0.746 171 E HN 0.438 nan 8.360 nan 0.000 0.452 172 D N 0.692 121.099 120.400 0.013 0.000 2.178 172 D HA -0.132 4.493 4.640 -0.024 0.000 0.201 172 D C 1.814 178.123 176.300 0.015 0.000 0.980 172 D CA 0.648 54.678 54.000 0.050 0.000 0.842 172 D CB -0.090 40.782 40.800 0.119 0.000 0.948 172 D HN 0.145 nan 8.370 nan 0.000 0.472 173 L N -0.547 120.637 121.223 -0.064 0.000 2.551 173 L HA 0.010 4.336 4.340 -0.024 0.000 0.228 173 L C 1.317 178.070 176.870 -0.195 0.000 1.153 173 L CA 0.891 55.607 54.840 -0.206 0.000 0.851 173 L CB -0.038 41.927 42.059 -0.156 0.000 0.959 173 L HN 0.234 nan 8.230 nan 0.000 0.451 174 G N -1.107 107.620 108.800 -0.121 0.000 2.179 174 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.220 174 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.220 174 G C 0.139 174.886 174.900 -0.255 0.000 0.990 174 G CA -0.480 44.501 45.100 -0.198 0.000 0.646 174 G HN 0.181 nan 8.290 nan 0.000 0.517 175 F N 1.207 121.023 119.950 -0.223 0.000 2.471 175 F HA 0.555 5.068 4.527 -0.023 0.000 0.353 175 F C 1.182 176.875 175.800 -0.178 0.000 1.113 175 F CA -0.128 57.737 58.000 -0.225 0.000 1.262 175 F CB 0.753 39.644 39.000 -0.182 0.000 1.146 175 F HN 0.066 nan 8.300 nan 0.000 0.578 176 R N 2.261 122.726 120.500 -0.058 0.000 2.393 176 R HA 0.545 4.871 4.340 -0.024 0.000 0.310 176 R C -1.401 174.993 176.300 0.155 0.000 0.968 176 R CA -0.713 55.403 56.100 0.026 0.000 0.867 176 R CB 1.339 31.642 30.300 0.004 0.000 1.124 176 R HN 0.523 nan 8.270 nan 0.000 0.450 177 V N 4.381 124.378 119.914 0.139 0.000 2.521 177 V HA 0.014 4.119 4.120 -0.024 0.000 0.286 177 V C 1.344 177.549 176.094 0.186 0.000 1.034 177 V CA 0.463 62.863 62.300 0.167 0.000 1.045 177 V CB 1.223 33.126 31.823 0.133 0.000 0.974 177 V HN 1.077 nan 8.190 nan 0.000 0.480 178 T N 1.423 116.104 114.554 0.212 0.000 3.046 178 T HA 0.287 4.623 4.350 -0.024 0.000 0.242 178 T C 0.380 175.178 174.700 0.164 0.000 1.018 178 T CA -0.033 62.173 62.100 0.176 0.000 1.131 178 T CB 0.413 69.357 68.868 0.127 0.000 0.904 178 T HN 0.641 nan 8.240 nan 0.000 0.459 179 E N 1.279 121.588 120.200 0.182 0.000 2.408 179 E HA 0.541 4.877 4.350 -0.024 0.000 0.275 179 E C -1.817 174.985 176.600 0.337 0.000 0.935 179 E CA -0.853 55.651 56.400 0.173 0.000 0.775 179 E CB 2.243 31.920 29.700 -0.037 0.000 1.277 179 E HN 0.498 nan 8.360 nan 0.000 0.455 180 D N -0.078 120.532 120.400 0.350 0.000 2.643 180 D HA 0.510 5.136 4.640 -0.024 0.000 0.283 180 D C -0.938 175.621 176.300 0.432 0.000 1.242 180 D CA -0.614 53.654 54.000 0.448 0.000 0.863 180 D CB 0.850 41.832 40.800 0.303 0.000 1.382 180 D HN 0.334 nan 8.370 nan 0.000 0.444 181 I N 0.191 121.022 120.570 0.436 0.000 2.466 181 I HA 0.357 4.513 4.170 -0.024 0.000 0.289 181 I C -0.433 175.916 176.117 0.387 0.000 1.026 181 I CA -0.464 61.068 61.300 0.388 0.000 1.078 181 I CB 1.648 39.861 38.000 0.355 0.000 1.249 181 I HN 0.209 nan 8.210 nan 0.000 0.429 182 Q N 3.895 123.909 119.800 0.358 0.000 2.544 182 Q HA 0.432 4.758 4.340 -0.024 0.000 0.291 182 Q C -1.625 174.596 176.000 0.369 0.000 1.068 182 Q CA -1.009 55.004 55.803 0.350 0.000 0.785 182 Q CB 2.979 31.849 28.738 0.220 0.000 1.481 182 Q HN 0.673 nan 8.270 nan 0.000 0.430 183 D N -1.189 119.438 120.400 0.378 0.000 2.621 183 D HA 0.113 4.739 4.640 -0.024 0.000 0.255 183 D C 0.004 176.448 176.300 0.241 0.000 1.122 183 D CA -0.496 53.706 54.000 0.336 0.000 1.096 183 D CB 0.317 41.370 40.800 0.422 0.000 1.282 183 D HN 0.534 nan 8.370 nan 0.000 0.619 184 D N -1.718 118.819 120.400 0.229 0.000 2.336 184 D HA -0.035 4.591 4.640 -0.024 0.000 0.229 184 D C 0.243 176.616 176.300 0.121 0.000 1.061 184 D CA 0.327 54.421 54.000 0.157 0.000 0.875 184 D CB -0.199 40.684 40.800 0.138 0.000 0.904 184 D HN 0.572 nan 8.370 nan 0.000 0.525 185 E N -0.692 119.588 120.200 0.134 0.000 2.624 185 E HA 0.362 4.698 4.350 -0.024 0.000 0.210 185 E C 0.813 177.454 176.600 0.069 0.000 0.997 185 E CA 0.048 56.506 56.400 0.096 0.000 0.999 185 E CB 0.700 30.464 29.700 0.107 0.000 1.040 185 E HN 0.307 nan 8.360 nan 0.000 0.469 186 G N 1.158 109.999 108.800 0.069 0.000 2.175 186 G HA2 -0.241 3.705 3.960 -0.024 0.000 0.244 186 G HA3 -0.241 3.705 3.960 -0.024 0.000 0.244 186 G C 0.417 175.317 174.900 -0.000 0.000 0.982 186 G CA 0.237 45.359 45.100 0.037 0.000 0.641 186 G HN 0.234 nan 8.290 nan 0.000 0.527 187 T N 2.028 116.569 114.554 -0.022 0.000 2.771 187 T HA 0.553 4.889 4.350 -0.024 0.000 0.291 187 T C 0.241 174.799 174.700 -0.235 0.000 0.954 187 T CA 0.344 62.327 62.100 -0.196 0.000 1.045 187 T CB 1.576 70.228 68.868 -0.359 0.000 0.917 187 T HN 0.179 nan 8.240 nan 0.000 0.484 188 T N 3.709 118.127 114.554 -0.227 0.000 2.767 188 T HA 0.286 4.622 4.350 -0.024 0.000 0.288 188 T C 0.211 174.756 174.700 -0.259 0.000 0.963 188 T CA -0.381 61.646 62.100 -0.122 0.000 1.019 188 T CB 0.574 69.430 68.868 -0.020 0.000 0.923 188 T HN 0.548 nan 8.240 nan 0.000 0.468 189 Y N 1.581 121.915 120.300 0.057 0.000 2.503 189 Y HA 0.550 5.086 4.550 -0.024 0.000 0.277 189 Y C 1.256 177.171 175.900 0.024 0.000 1.102 189 Y CA -0.082 58.043 58.100 0.041 0.000 1.261 189 Y CB 0.561 39.049 38.460 0.047 0.000 1.096 189 Y HN 0.755 nan 8.280 nan 0.000 0.546 190 A N -0.442 122.478 122.820 0.167 0.000 2.599 190 A HA 0.833 5.139 4.320 -0.024 0.000 0.294 190 A C -1.658 175.938 177.584 0.020 0.000 1.055 190 A CA -0.180 51.841 52.037 -0.028 0.000 0.683 190 A CB 0.468 19.394 19.000 -0.123 0.000 1.278 190 A HN 0.183 nan 8.150 nan 0.000 0.412 191 A N 0.737 123.422 122.820 -0.225 0.000 2.549 191 A HA 0.767 5.073 4.320 -0.024 0.000 0.297 191 A C -1.640 175.811 177.584 -0.222 0.000 1.061 191 A CA -0.346 51.702 52.037 0.017 0.000 0.690 191 A CB 1.059 20.090 19.000 0.052 0.000 1.287 191 A HN 0.994 nan 8.150 nan 0.000 0.402 192 W N 2.822 124.078 121.300 -0.072 0.000 2.587 192 W HA 0.620 5.266 4.660 -0.024 0.000 0.324 192 W C -0.519 175.992 176.519 -0.013 0.000 1.040 192 W CA -0.523 56.737 57.345 -0.142 0.000 1.222 192 W CB 2.050 31.316 29.460 -0.323 0.000 1.381 192 W HN 0.793 nan 8.180 nan 0.000 0.483 193 M N 2.326 122.062 119.600 0.227 0.000 2.470 193 M HA 0.458 4.924 4.480 -0.024 0.000 0.285 193 M C -1.590 174.954 176.300 0.406 0.000 1.213 193 M CA -0.736 54.721 55.300 0.262 0.000 0.901 193 M CB 2.209 34.891 32.600 0.137 0.000 1.718 193 M HN 0.581 nan 8.290 nan 0.000 0.469 194 H N 0.267 119.501 119.070 0.273 0.000 2.865 194 H HA 0.756 5.297 4.556 -0.024 0.000 0.372 194 H C -0.561 174.777 175.328 0.017 0.000 1.173 194 H CA -0.788 55.377 56.048 0.195 0.000 1.147 194 H CB 1.983 31.795 29.762 0.083 0.000 1.805 194 H HN 0.668 nan 8.280 nan 0.000 0.553 195 R N 1.000 121.359 120.500 -0.235 0.000 2.276 195 R HA 0.039 4.365 4.340 -0.024 0.000 0.195 195 R C 1.333 177.635 176.300 0.003 0.000 0.908 195 R CA 0.974 56.847 56.100 -0.378 0.000 1.083 195 R CB -0.107 29.909 30.300 -0.473 0.000 1.182 195 R HN 0.801 nan 8.270 nan 0.000 0.608 196 K N 0.062 120.555 120.400 0.156 0.000 2.487 196 K HA 0.113 4.419 4.320 -0.024 0.000 0.192 196 K C 0.668 177.363 176.600 0.158 0.000 1.027 196 K CA 0.994 57.359 56.287 0.131 0.000 1.054 196 K CB 0.317 32.861 32.500 0.074 0.000 0.824 196 K HN 0.156 nan 8.250 nan 0.000 0.510 197 G N 1.305 110.230 108.800 0.209 0.000 2.131 197 G HA2 -0.278 3.668 3.960 -0.024 0.000 0.223 197 G HA3 -0.278 3.668 3.960 -0.024 0.000 0.223 197 G C 0.146 174.906 174.900 -0.234 0.000 0.990 197 G CA 0.376 45.375 45.100 -0.169 0.000 0.671 197 G HN 0.635 nan 8.290 nan 0.000 0.521 198 T N -3.732 110.723 114.554 -0.165 0.000 2.889 198 T HA 0.665 5.001 4.350 -0.024 0.000 0.278 198 T C 1.457 176.023 174.700 -0.224 0.000 0.995 198 T CA 0.180 62.198 62.100 -0.136 0.000 0.966 198 T CB 1.750 70.628 68.868 0.018 0.000 1.237 198 T HN 0.514 nan 8.240 nan 0.000 0.591 199 V N 1.397 121.211 119.914 -0.167 0.000 2.469 199 V HA 0.023 4.129 4.120 -0.024 0.000 0.251 199 V C 1.007 177.205 176.094 0.173 0.000 1.064 199 V CA 2.035 64.246 62.300 -0.149 0.000 1.066 199 V CB -1.516 30.180 31.823 -0.212 0.000 0.667 199 V HN 1.101 nan 8.190 nan 0.000 0.461 200 H N -3.395 115.671 119.070 -0.007 0.000 3.037 200 H HA 0.371 4.913 4.556 -0.024 0.000 0.336 200 H C -0.545 174.823 175.328 0.067 0.000 1.323 200 H CA -1.028 55.068 56.048 0.080 0.000 1.159 200 H CB 0.872 30.669 29.762 0.060 0.000 1.882 200 H HN -0.058 nan 8.280 nan 0.000 0.535 201 D N -0.081 120.447 120.400 0.212 0.000 2.431 201 D HA 0.063 4.688 4.640 -0.024 0.000 0.227 201 D C 0.194 176.557 176.300 0.105 0.000 1.030 201 D CA 0.829 54.897 54.000 0.114 0.000 0.897 201 D CB 1.543 42.532 40.800 0.315 0.000 1.058 201 D HN 0.475 nan 8.370 nan 0.000 0.500 202 T N -0.600 114.068 114.554 0.191 0.000 2.812 202 T HA 0.671 5.007 4.350 -0.024 0.000 0.294 202 T C -1.895 172.820 174.700 0.025 0.000 1.159 202 T CA -0.515 61.649 62.100 0.107 0.000 1.008 202 T CB 2.105 71.051 68.868 0.130 0.000 1.289 202 T HN 0.021 nan 8.240 nan 0.000 0.514 203 A N 1.470 124.222 122.820 -0.113 0.000 2.604 203 A HA 0.776 5.082 4.320 -0.024 0.000 0.295 203 A C -2.002 175.365 177.584 -0.362 0.000 1.067 203 A CA -0.652 51.182 52.037 -0.338 0.000 0.683 203 A CB 1.178 19.776 19.000 -0.669 0.000 1.281 203 A HN 0.757 nan 8.150 nan 0.000 0.407 204 L N 1.261 122.242 121.223 -0.402 0.000 2.322 204 L HA 0.638 4.964 4.340 -0.024 0.000 0.281 204 L C -0.405 176.266 176.870 -0.332 0.000 1.014 204 L CA -0.443 54.221 54.840 -0.293 0.000 0.815 204 L CB 2.217 44.166 42.059 -0.183 0.000 1.247 204 L HN 0.732 nan 8.230 nan 0.000 0.421 205 T N 1.301 115.713 114.554 -0.237 0.000 2.792 205 T HA 0.393 4.729 4.350 -0.024 0.000 0.280 205 T C 0.355 175.026 174.700 -0.048 0.000 0.990 205 T CA -0.580 61.415 62.100 -0.175 0.000 0.960 205 T CB 1.713 70.430 68.868 -0.252 0.000 0.939 205 T HN 0.727 nan 8.240 nan 0.000 0.439 206 G N 1.429 110.236 108.800 0.011 0.000 2.343 206 G HA2 0.524 4.469 3.960 -0.024 0.000 0.254 206 G HA3 0.524 4.469 3.960 -0.024 0.000 0.254 206 G C 0.250 175.186 174.900 0.061 0.000 1.277 206 G CA 0.064 45.183 45.100 0.032 0.000 0.909 206 G HN 1.028 nan 8.290 nan 0.000 0.502 207 G N 1.794 110.621 108.800 0.045 0.000 2.322 207 G HA2 0.315 4.261 3.960 -0.024 0.000 0.295 207 G HA3 0.315 4.261 3.960 -0.024 0.000 0.295 207 G C -0.927 173.992 174.900 0.031 0.000 1.369 207 G CA -1.135 43.995 45.100 0.050 0.000 0.821 207 G HN 0.615 nan 8.290 nan 0.000 0.536 208 N N 0.190 118.903 118.700 0.021 0.000 2.458 208 N HA 0.523 5.249 4.740 -0.024 0.000 0.258 208 N C 0.515 176.020 175.510 -0.007 0.000 1.219 208 N CA 1.164 54.214 53.050 0.000 0.000 0.902 208 N CB 1.418 39.901 38.487 -0.007 0.000 1.076 208 N HN 1.171 nan 8.380 nan 0.000 0.455 209 G N 0.958 109.739 108.800 -0.030 0.000 2.606 209 G HA2 0.426 4.372 3.960 -0.024 0.000 0.300 209 G HA3 0.426 4.372 3.960 -0.024 0.000 0.300 209 G C -3.221 171.591 174.900 -0.147 0.000 1.360 209 G CA -0.776 44.284 45.100 -0.068 0.000 0.783 209 G HN 0.314 nan 8.290 nan 0.000 0.484 210 P HA 0.412 nan 4.420 nan 0.000 0.281 210 P C -0.804 176.263 177.300 -0.387 0.000 1.252 210 P CA -0.005 62.740 63.100 -0.591 0.000 0.778 210 P CB 1.319 32.209 31.700 -1.350 0.000 0.895 211 R N 1.706 122.140 120.500 -0.110 0.000 2.740 211 R HA 0.523 4.849 4.340 -0.024 0.000 0.273 211 R C -0.936 175.484 176.300 0.200 0.000 0.998 211 R CA -1.256 54.842 56.100 -0.004 0.000 0.900 211 R CB 1.806 32.098 30.300 -0.013 0.000 1.223 211 R HN 0.343 nan 8.270 nan 0.000 0.466 212 L N 2.877 124.176 121.223 0.127 0.000 2.265 212 L HA 0.231 4.557 4.340 -0.024 0.000 0.288 212 L C 1.098 177.986 176.870 0.030 0.000 1.058 212 L CA 0.208 55.116 54.840 0.113 0.000 0.809 212 L CB 0.607 42.687 42.059 0.034 0.000 1.179 212 L HN 0.639 nan 8.230 nan 0.000 0.429 213 H N 4.983 124.011 119.070 -0.069 0.000 2.307 213 H HA 0.054 4.597 4.556 -0.020 0.000 0.303 213 H C -0.341 175.003 175.328 0.026 0.000 1.073 213 H CA 1.700 57.679 56.048 -0.116 0.000 1.338 213 H CB 0.426 30.052 29.762 -0.225 0.000 1.389 213 H HN 0.803 nan 8.280 nan 0.000 0.503 214 H N -2.877 116.283 119.070 0.151 0.000 2.967 214 H HA 0.372 4.913 4.556 -0.025 0.000 0.318 214 H C -1.556 173.868 175.328 0.161 0.000 1.375 214 H CA -0.781 55.373 56.048 0.176 0.000 1.132 214 H CB 0.880 30.840 29.762 0.330 0.000 1.848 214 H HN -0.057 nan 8.280 nan 0.000 0.524 215 V N 0.521 120.602 119.914 0.279 0.000 2.555 215 V HA 0.695 4.801 4.120 -0.024 0.000 0.302 215 V C 0.115 176.241 176.094 0.053 0.000 1.038 215 V CA -0.395 61.981 62.300 0.127 0.000 0.887 215 V CB 1.212 33.115 31.823 0.133 0.000 0.991 215 V HN 1.017 nan 8.190 nan 0.000 0.434 216 A N 4.282 126.885 122.820 -0.362 0.000 2.331 216 A HA 0.913 5.219 4.320 -0.024 0.000 0.320 216 A C -1.172 176.078 177.584 -0.556 0.000 1.138 216 A CA -0.341 51.431 52.037 -0.442 0.000 0.790 216 A CB 0.720 19.040 19.000 -1.134 0.000 1.206 216 A HN 0.608 nan 8.150 nan 0.000 0.470 217 F N 0.914 120.819 119.950 -0.076 0.000 2.507 217 F HA 0.567 5.080 4.527 -0.024 0.000 0.327 217 F C 0.893 176.719 175.800 0.044 0.000 1.068 217 F CA -0.168 57.818 58.000 -0.023 0.000 0.965 217 F CB 2.445 41.455 39.000 0.018 0.000 1.192 217 F HN 0.494 nan 8.300 nan 0.000 0.476 218 S N 0.014 115.861 115.700 0.246 0.000 2.654 218 S HA 0.679 5.134 4.470 -0.024 0.000 0.283 218 S C -0.145 174.530 174.600 0.126 0.000 1.180 218 S CA -0.772 57.557 58.200 0.215 0.000 1.021 218 S CB 1.592 64.907 63.200 0.191 0.000 1.018 218 S HN 0.707 nan 8.310 nan 0.000 0.532 219 T N -1.812 112.791 114.554 0.081 0.000 2.926 219 T HA 0.496 4.831 4.350 -0.024 0.000 0.289 219 T C 0.447 175.140 174.700 -0.012 0.000 1.054 219 T CA -0.660 61.424 62.100 -0.026 0.000 1.015 219 T CB 0.770 69.622 68.868 -0.027 0.000 1.167 219 T HN 0.592 nan 8.240 nan 0.000 0.526 220 H N 0.019 119.141 119.070 0.086 0.000 2.326 220 H HA 0.218 4.760 4.556 -0.023 0.000 0.301 220 H C 0.723 176.047 175.328 -0.006 0.000 1.081 220 H CA 1.140 57.238 56.048 0.083 0.000 1.334 220 H CB 0.324 30.172 29.762 0.143 0.000 1.385 220 H HN 0.584 nan 8.280 nan 0.000 0.504 221 E N -0.730 119.461 120.200 -0.015 0.000 2.433 221 E HA 0.190 4.526 4.350 -0.024 0.000 0.273 221 E C 0.138 176.555 176.600 -0.306 0.000 0.950 221 E CA -0.673 55.619 56.400 -0.180 0.000 0.796 221 E CB 2.015 31.557 29.700 -0.263 0.000 1.330 221 E HN 0.078 nan 8.360 nan 0.000 0.455 222 K N 0.301 120.503 120.400 -0.331 0.000 2.097 222 K HA -0.189 4.117 4.320 -0.024 0.000 0.206 222 K C 1.904 178.308 176.600 -0.328 0.000 1.049 222 K CA 1.830 57.802 56.287 -0.525 0.000 0.933 222 K CB -0.324 31.622 32.500 -0.923 0.000 0.717 222 K HN 0.517 nan 8.250 nan 0.000 0.442 223 H N 0.099 119.088 119.070 -0.135 0.000 2.456 223 H HA -0.007 4.534 4.556 -0.024 0.000 0.296 223 H C 1.238 176.561 175.328 -0.008 0.000 1.079 223 H CA 1.640 57.654 56.048 -0.057 0.000 1.322 223 H CB -0.543 29.200 29.762 -0.032 0.000 1.388 223 H HN 0.239 nan 8.280 nan 0.000 0.538 224 N N 0.492 119.015 118.700 -0.296 0.000 2.188 224 N HA -0.050 4.676 4.740 -0.024 0.000 0.184 224 N C 1.537 177.028 175.510 -0.031 0.000 1.018 224 N CA 1.606 54.586 53.050 -0.117 0.000 0.858 224 N CB -0.049 38.330 38.487 -0.180 0.000 0.989 224 N HN 0.341 nan 8.380 nan 0.000 0.426 225 I N 0.601 121.179 120.570 0.013 0.000 2.252 225 I HA -0.201 3.955 4.170 -0.024 0.000 0.245 225 I C 1.594 177.778 176.117 0.111 0.000 1.102 225 I CA 0.647 62.007 61.300 0.100 0.000 1.385 225 I CB -0.192 37.961 38.000 0.256 0.000 1.064 225 I HN 0.145 nan 8.210 nan 0.000 0.414 226 I N 0.729 121.385 120.570 0.143 0.000 2.208 226 I HA -0.303 3.853 4.170 -0.024 0.000 0.245 226 I C 2.614 178.770 176.117 0.065 0.000 1.097 226 I CA 1.643 63.016 61.300 0.121 0.000 1.363 226 I CB -1.390 36.684 38.000 0.123 0.000 1.051 226 I HN 0.357 nan 8.210 nan 0.000 0.413 227 Q N 1.484 121.316 119.800 0.053 0.000 2.124 227 Q HA -0.148 4.177 4.340 -0.024 0.000 0.202 227 Q C 2.119 178.112 176.000 -0.011 0.000 0.977 227 Q CA 1.653 57.470 55.803 0.022 0.000 0.850 227 Q CB -0.487 28.266 28.738 0.025 0.000 0.901 227 Q HN 0.547 nan 8.270 nan 0.000 0.429 228 I N -0.345 120.212 120.570 -0.022 0.000 2.163 228 I HA -0.388 3.768 4.170 -0.024 0.000 0.243 228 I C 2.293 178.391 176.117 -0.031 0.000 1.085 228 I CA 1.124 62.393 61.300 -0.052 0.000 1.347 228 I CB -0.474 37.489 38.000 -0.060 0.000 1.044 228 I HN 0.325 nan 8.210 nan 0.000 0.408 229 C N 0.640 119.938 119.300 -0.003 0.000 2.413 229 C HA -0.190 4.256 4.460 -0.024 0.000 0.276 229 C C 2.498 177.490 174.990 0.002 0.000 1.236 229 C CA 0.846 59.867 59.018 0.005 0.000 1.735 229 C CB -1.070 26.683 27.740 0.021 0.000 2.031 229 C HN 0.531 nan 8.230 nan 0.000 0.474 230 D N 0.461 120.865 120.400 0.006 0.000 2.123 230 D HA -0.147 4.479 4.640 -0.024 0.000 0.196 230 D C 2.135 178.429 176.300 -0.010 0.000 0.992 230 D CA 1.220 55.221 54.000 0.002 0.000 0.833 230 D CB -0.485 40.319 40.800 0.007 0.000 0.954 230 D HN 0.569 nan 8.370 nan 0.000 0.455 231 K N 0.142 120.528 120.400 -0.024 0.000 2.057 231 K HA -0.052 4.254 4.320 -0.024 0.000 0.206 231 K C 2.200 178.779 176.600 -0.036 0.000 1.050 231 K CA 0.703 56.968 56.287 -0.038 0.000 0.935 231 K CB -0.015 32.447 32.500 -0.063 0.000 0.715 231 K HN 0.041 nan 8.250 nan 0.000 0.439 232 M N -0.016 119.565 119.600 -0.033 0.000 2.159 232 M HA -0.088 4.378 4.480 -0.024 0.000 0.263 232 M C 2.222 178.520 176.300 -0.004 0.000 1.063 232 M CA 1.691 56.980 55.300 -0.018 0.000 1.110 232 M CB -0.422 32.175 32.600 -0.005 0.000 1.374 232 M HN 0.389 nan 8.290 nan 0.000 0.411 233 G N 0.136 108.935 108.800 -0.003 0.000 2.446 233 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.217 233 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.217 233 G C 1.621 176.520 174.900 -0.003 0.000 1.168 233 G CA 1.048 46.148 45.100 0.001 0.000 0.771 233 G HN 0.544 nan 8.290 nan 0.000 0.551 234 A N 0.399 123.214 122.820 -0.008 0.000 1.933 234 A HA 0.134 4.440 4.320 -0.024 0.000 0.218 234 A C 2.277 179.855 177.584 -0.010 0.000 1.175 234 A CA 1.087 53.118 52.037 -0.009 0.000 0.628 234 A CB -0.322 18.669 19.000 -0.014 0.000 0.814 234 A HN 0.362 nan 8.150 nan 0.000 0.444 235 L N -1.473 119.743 121.223 -0.013 0.000 2.599 235 L HA 0.064 4.390 4.340 -0.024 0.000 0.230 235 L C 0.463 177.331 176.870 -0.002 0.000 1.141 235 L CA -0.203 54.631 54.840 -0.011 0.000 0.877 235 L CB -0.119 41.930 42.059 -0.017 0.000 1.009 235 L HN 0.290 nan 8.230 nan 0.000 0.447 236 R N 1.002 121.502 120.500 -0.000 0.000 3.416 236 R HA -0.181 4.145 4.340 -0.024 0.000 0.263 236 R C 0.390 176.695 176.300 0.008 0.000 1.053 236 R CA 1.021 57.123 56.100 0.003 0.000 0.705 236 R CB -2.244 28.057 30.300 0.002 0.000 1.124 236 R HN 0.604 nan 8.270 nan 0.000 0.444 237 I N -3.049 117.529 120.570 0.013 0.000 3.569 237 I HA 0.158 4.313 4.170 -0.024 0.000 0.334 237 I C 1.465 177.599 176.117 0.029 0.000 1.570 237 I CA 0.084 61.399 61.300 0.024 0.000 1.082 237 I CB 0.913 38.938 38.000 0.043 0.000 1.323 237 I HN 0.025 nan 8.210 nan 0.000 0.489 238 S N 0.835 116.547 115.700 0.019 0.000 2.440 238 S HA -0.241 4.215 4.470 -0.024 0.000 0.238 238 S C 1.563 176.176 174.600 0.021 0.000 1.010 238 S CA 1.430 59.642 58.200 0.020 0.000 0.972 238 S CB -0.630 62.578 63.200 0.013 0.000 0.774 238 S HN 0.748 nan 8.310 nan 0.000 0.501 239 D N 1.311 121.720 120.400 0.015 0.000 2.350 239 D HA -0.128 4.498 4.640 -0.024 0.000 0.216 239 D C 1.443 177.753 176.300 0.016 0.000 0.968 239 D CA 0.424 54.429 54.000 0.010 0.000 0.894 239 D CB -0.333 40.468 40.800 0.001 0.000 0.909 239 D HN 0.315 nan 8.370 nan 0.000 0.520 240 R N 0.243 120.762 120.500 0.032 0.000 2.317 240 R HA 0.305 4.631 4.340 -0.024 0.000 0.208 240 R C 0.487 176.837 176.300 0.084 0.000 0.914 240 R CA -0.293 55.836 56.100 0.048 0.000 1.060 240 R CB 0.022 30.364 30.300 0.070 0.000 1.015 240 R HN 0.317 nan 8.270 nan 0.000 0.498 241 I N 1.458 122.070 120.570 0.071 0.000 2.301 241 I HA 0.048 4.204 4.170 -0.024 0.000 0.292 241 I C 1.627 177.794 176.117 0.083 0.000 1.046 241 I CA -0.027 61.323 61.300 0.084 0.000 1.282 241 I CB 1.301 39.334 38.000 0.055 0.000 1.409 241 I HN 0.098 nan 8.210 nan 0.000 0.484 242 E N 6.762 127.040 120.200 0.131 0.000 2.060 242 E HA 0.034 4.370 4.350 -0.024 0.000 0.189 242 E C 0.696 177.377 176.600 0.134 0.000 0.974 242 E CA 0.477 56.954 56.400 0.129 0.000 0.808 242 E CB 0.620 30.422 29.700 0.171 0.000 0.768 242 E HN 0.567 nan 8.360 nan 0.000 0.453 243 R N -1.202 119.422 120.500 0.207 0.000 2.561 243 R HA 0.427 4.752 4.340 -0.024 0.000 0.266 243 R C -0.879 175.543 176.300 0.203 0.000 1.091 243 R CA 0.306 56.519 56.100 0.189 0.000 0.927 243 R CB 1.536 31.955 30.300 0.199 0.000 1.240 243 R HN 0.277 nan 8.270 nan 0.000 0.449 244 G N 3.128 111.950 108.800 0.037 0.000 2.466 244 G HA2 -0.092 3.854 3.960 -0.024 0.000 0.316 244 G HA3 -0.092 3.854 3.960 -0.024 0.000 0.316 244 G C -2.795 172.013 174.900 -0.154 0.000 1.270 244 G CA -0.566 44.412 45.100 -0.204 0.000 0.982 244 G HN 0.581 nan 8.290 nan 0.000 0.506 245 P HA 0.609 nan 4.420 nan 0.000 0.274 245 P C 0.394 177.207 177.300 -0.812 0.000 1.246 245 P CA 0.733 63.480 63.100 -0.588 0.000 0.795 245 P CB 1.472 32.944 31.700 -0.380 0.000 1.006 246 G N 0.001 107.771 108.800 -1.715 0.000 2.663 246 G HA2 0.537 4.483 3.960 -0.024 0.000 0.299 246 G HA3 0.537 4.483 3.960 -0.024 0.000 0.299 246 G C -1.620 172.152 174.900 -1.881 0.000 1.372 246 G CA -0.806 43.235 45.100 -1.764 0.000 0.781 246 G HN 0.608 nan 8.290 nan 0.000 0.491 247 R N 0.123 119.613 120.500 -1.684 0.000 2.338 247 R HA 0.496 4.822 4.340 -0.024 0.000 0.317 247 R C -0.502 175.587 176.300 -0.352 0.000 0.968 247 R CA -0.602 55.024 56.100 -0.790 0.000 0.849 247 R CB 0.165 30.068 30.300 -0.662 0.000 1.128 247 R HN 0.543 nan 8.270 nan 0.000 0.448 248 H N 2.232 121.244 119.070 -0.097 0.000 2.707 248 H HA 0.151 4.693 4.556 -0.024 0.000 0.359 248 H C 0.983 176.121 175.328 -0.317 0.000 1.113 248 H CA 0.882 56.784 56.048 -0.243 0.000 1.422 248 H CB 1.678 31.266 29.762 -0.290 0.000 1.443 248 H HN 0.900 nan 8.280 nan 0.000 0.591 249 G N 2.232 110.865 108.800 -0.279 0.000 2.499 249 G HA2 -0.103 3.843 3.960 -0.024 0.000 0.213 249 G HA3 -0.103 3.843 3.960 -0.024 0.000 0.213 249 G C 0.221 174.700 174.900 -0.702 0.000 1.230 249 G CA 0.028 44.793 45.100 -0.559 0.000 0.813 249 G HN 0.454 nan 8.290 nan 0.000 0.542 250 V N 2.041 121.286 119.914 -1.116 0.000 2.509 250 V HA 0.260 4.366 4.120 -0.024 0.000 0.297 250 V C 1.411 177.120 176.094 -0.642 0.000 1.014 250 V CA 1.572 63.316 62.300 -0.925 0.000 1.127 250 V CB 0.421 31.364 31.823 -1.467 0.000 0.925 250 V HN 1.350 nan 8.190 nan 0.000 0.480 251 S N 3.322 118.817 115.700 -0.342 0.000 2.000 251 S HA -0.298 4.157 4.470 -0.024 0.000 0.243 251 S C 1.010 175.628 174.600 0.030 0.000 1.092 251 S CA 1.241 59.349 58.200 -0.154 0.000 1.426 251 S CB -1.822 61.282 63.200 -0.159 0.000 1.779 251 S HN 1.834 nan 8.310 nan 0.000 0.565 252 N N 1.058 119.737 118.700 -0.035 0.000 2.732 252 N HA -0.184 4.542 4.740 -0.024 0.000 0.250 252 N C 0.021 175.493 175.510 -0.062 0.000 1.097 252 N CA 2.058 55.066 53.050 -0.072 0.000 0.812 252 N CB -1.634 36.856 38.487 0.006 0.000 1.148 252 N HN 1.892 nan 8.380 nan 0.000 0.572 253 A N -0.236 122.530 122.820 -0.090 0.000 2.340 253 A HA 0.499 4.805 4.320 -0.024 0.000 0.268 253 A C 0.050 177.586 177.584 -0.079 0.000 1.100 253 A CA -0.382 51.517 52.037 -0.229 0.000 0.803 253 A CB 0.152 18.618 19.000 -0.890 0.000 1.043 253 A HN 0.320 nan 8.150 nan 0.000 0.488 254 F N 2.340 122.165 119.950 -0.208 0.000 2.412 254 F HA 0.521 5.034 4.527 -0.024 0.000 0.348 254 F C -0.124 175.579 175.800 -0.161 0.000 1.102 254 F CA 0.400 58.284 58.000 -0.194 0.000 1.196 254 F CB 0.521 39.448 39.000 -0.121 0.000 1.144 254 F HN 0.610 nan 8.300 nan 0.000 0.541 255 Y N 4.631 124.495 120.300 -0.727 0.000 2.625 255 Y HA 0.780 5.315 4.550 -0.025 0.000 0.338 255 Y C -2.361 173.199 175.900 -0.566 0.000 1.123 255 Y CA -1.874 55.900 58.100 -0.543 0.000 1.046 255 Y CB 1.271 39.296 38.460 -0.726 0.000 1.299 255 Y HN 0.685 nan 8.280 nan 0.000 0.464 256 L N 2.118 123.178 121.223 -0.273 0.000 2.513 256 L HA 0.598 4.924 4.340 -0.024 0.000 0.261 256 L C -2.444 174.292 176.870 -0.223 0.000 0.945 256 L CA -0.891 53.812 54.840 -0.228 0.000 0.848 256 L CB 2.018 43.996 42.059 -0.136 0.000 1.334 256 L HN 0.704 nan 8.230 nan 0.000 0.407 257 Y N 5.451 125.866 120.300 0.191 0.000 2.341 257 Y HA 0.740 5.275 4.550 -0.026 0.000 0.338 257 Y C 0.245 176.239 175.900 0.157 0.000 0.965 257 Y CA -0.627 57.597 58.100 0.206 0.000 1.108 257 Y CB 1.524 40.165 38.460 0.302 0.000 1.180 257 Y HN 0.593 nan 8.280 nan 0.000 0.458 258 I N 0.769 121.521 120.570 0.304 0.000 3.002 258 I HA 0.743 4.899 4.170 -0.024 0.000 0.310 258 I C -1.585 174.666 176.117 0.223 0.000 1.087 258 I CA -1.379 60.069 61.300 0.246 0.000 1.017 258 I CB 2.582 40.732 38.000 0.250 0.000 1.226 258 I HN 0.395 nan 8.210 nan 0.000 0.443 259 L N 3.156 124.451 121.223 0.120 0.000 2.333 259 L HA 0.427 4.753 4.340 -0.024 0.000 0.280 259 L C -0.492 176.143 176.870 -0.391 0.000 1.004 259 L CA -0.779 54.031 54.840 -0.051 0.000 0.820 259 L CB 1.568 43.591 42.059 -0.060 0.000 1.247 259 L HN 0.715 nan 8.230 nan 0.000 0.416 260 D N 3.807 123.859 120.400 -0.581 0.000 2.414 260 D HA 0.169 4.795 4.640 -0.024 0.000 0.251 260 D C -2.101 173.790 176.300 -0.682 0.000 1.252 260 D CA -1.891 51.370 54.000 -1.232 0.000 0.999 260 D CB 0.677 41.035 40.800 -0.736 0.000 1.093 260 D HN 0.129 nan 8.370 nan 0.000 0.515 261 P HA -0.024 nan 4.420 nan 0.000 0.222 261 P C 0.152 177.317 177.300 -0.226 0.000 1.147 261 P CA 1.050 63.972 63.100 -0.296 0.000 0.790 261 P CB 0.163 31.758 31.700 -0.176 0.000 0.780 262 D N -1.410 118.836 120.400 -0.256 0.000 2.358 262 D HA 0.075 4.701 4.640 -0.024 0.000 0.224 262 D C 0.199 176.249 176.300 -0.417 0.000 1.123 262 D CA -0.025 53.779 54.000 -0.327 0.000 0.833 262 D CB -0.482 40.083 40.800 -0.392 0.000 0.946 262 D HN 0.103 nan 8.370 nan 0.000 0.505 263 N N 1.401 119.914 118.700 -0.311 0.000 2.741 263 N HA -0.159 4.567 4.740 -0.024 0.000 0.251 263 N C -0.516 174.878 175.510 -0.194 0.000 1.112 263 N CA 0.511 53.421 53.050 -0.234 0.000 0.750 263 N CB -0.904 37.471 38.487 -0.187 0.000 1.119 263 N HN 0.456 nan 8.380 nan 0.000 0.561 264 H N 1.029 120.055 119.070 -0.073 0.000 2.886 264 H HA 0.094 4.640 4.556 -0.017 0.000 0.329 264 H C 1.014 176.351 175.328 0.015 0.000 1.044 264 H CA 0.307 56.346 56.048 -0.014 0.000 1.456 264 H CB 0.617 30.412 29.762 0.055 0.000 1.464 264 H HN 0.156 nan 8.280 nan 0.000 0.573 265 R N 3.676 124.274 120.500 0.163 0.000 2.308 265 R HA 0.232 4.558 4.340 -0.024 0.000 0.305 265 R C -0.711 175.782 176.300 0.322 0.000 1.053 265 R CA -0.553 55.656 56.100 0.182 0.000 0.957 265 R CB 0.291 30.629 30.300 0.063 0.000 1.022 265 R HN 0.411 nan 8.270 nan 0.000 0.461 266 I N 3.406 124.191 120.570 0.359 0.000 2.465 266 I HA 0.274 4.430 4.170 -0.024 0.000 0.291 266 I C -0.089 176.234 176.117 0.344 0.000 1.014 266 I CA -0.584 60.958 61.300 0.404 0.000 1.093 266 I CB 1.656 39.933 38.000 0.462 0.000 1.267 266 I HN 0.729 nan 8.210 nan 0.000 0.431 267 E N 6.066 126.430 120.200 0.273 0.000 2.191 267 E HA 0.535 4.871 4.350 -0.024 0.000 0.274 267 E C -1.291 175.378 176.600 0.115 0.000 0.948 267 E CA -0.660 55.770 56.400 0.050 0.000 0.802 267 E CB 1.654 31.296 29.700 -0.097 0.000 1.137 267 E HN 0.331 nan 8.360 nan 0.000 0.397 268 I N 4.032 124.644 120.570 0.069 0.000 2.412 268 I HA 0.363 4.519 4.170 -0.024 0.000 0.296 268 I C -0.747 175.495 176.117 0.207 0.000 0.987 268 I CA -0.714 60.673 61.300 0.145 0.000 1.180 268 I CB 0.765 38.818 38.000 0.088 0.000 1.340 268 I HN 0.620 nan 8.210 nan 0.000 0.455 269 Y N 3.667 124.028 120.300 0.101 0.000 2.513 269 Y HA 0.578 5.113 4.550 -0.024 0.000 0.340 269 Y C -0.758 175.239 175.900 0.160 0.000 1.055 269 Y CA -0.305 57.891 58.100 0.159 0.000 1.020 269 Y CB 2.167 40.755 38.460 0.214 0.000 1.301 269 Y HN 0.683 nan 8.280 nan 0.000 0.453 270 T N 4.784 119.300 114.554 -0.063 0.000 2.942 270 T HA 0.311 4.647 4.350 -0.024 0.000 0.327 270 T C -1.532 173.092 174.700 -0.126 0.000 1.360 270 T CA -0.257 61.835 62.100 -0.013 0.000 1.055 270 T CB 1.328 70.235 68.868 0.066 0.000 1.261 270 T HN 0.827 nan 8.240 nan 0.000 0.485 271 Q N 1.395 121.172 119.800 -0.039 0.000 2.479 271 Q HA -0.136 4.190 4.340 -0.024 0.000 0.282 271 Q C -0.440 175.540 176.000 -0.034 0.000 1.279 271 Q CA 0.959 56.759 55.803 -0.005 0.000 0.815 271 Q CB -1.244 27.503 28.738 0.015 0.000 1.204 271 Q HN 0.872 nan 8.270 nan 0.000 0.444 272 D N -0.041 120.314 120.400 -0.075 0.000 2.398 272 D HA 0.287 4.913 4.640 -0.024 0.000 0.264 272 D C 0.315 176.642 176.300 0.045 0.000 1.263 272 D CA 0.086 54.060 54.000 -0.043 0.000 1.037 272 D CB 0.281 41.039 40.800 -0.069 0.000 1.101 272 D HN 0.264 nan 8.370 nan 0.000 0.551 273 Y N -3.698 116.635 120.300 0.055 0.000 2.630 273 Y HA 0.503 5.039 4.550 -0.023 0.000 0.337 273 Y C -0.698 175.255 175.900 0.088 0.000 1.051 273 Y CA -1.968 56.174 58.100 0.069 0.000 1.121 273 Y CB 0.412 38.894 38.460 0.037 0.000 1.299 273 Y HN 0.385 nan 8.280 nan 0.000 0.498 274 Y N 1.725 122.133 120.300 0.180 0.000 2.377 274 Y HA 0.359 4.895 4.550 -0.024 0.000 0.330 274 Y C 0.787 176.743 175.900 0.093 0.000 1.108 274 Y CA 0.418 58.563 58.100 0.075 0.000 1.308 274 Y CB 1.249 39.757 38.460 0.080 0.000 1.216 274 Y HN 0.857 nan 8.280 nan 0.000 0.518 275 T N 0.473 114.546 114.554 -0.800 0.000 3.170 275 T HA 0.217 4.553 4.350 -0.024 0.000 0.288 275 T C 1.406 175.603 174.700 -0.837 0.000 0.992 275 T CA 0.167 61.840 62.100 -0.712 0.000 0.909 275 T CB -0.089 68.343 68.868 -0.726 0.000 1.133 275 T HN 0.738 nan 8.240 nan 0.000 0.530 276 G N 1.226 109.176 108.800 -1.416 0.000 2.484 276 G HA2 0.034 3.980 3.960 -0.024 0.000 0.218 276 G HA3 0.034 3.980 3.960 -0.024 0.000 0.218 276 G C 0.160 174.994 174.900 -0.110 0.000 1.130 276 G CA -0.039 44.760 45.100 -0.502 0.000 0.784 276 G HN 0.465 nan 8.290 nan 0.000 0.543 277 D N 0.755 121.089 120.400 -0.110 0.000 2.424 277 D HA 0.181 4.807 4.640 -0.024 0.000 0.244 277 D C -0.978 175.352 176.300 0.050 0.000 1.134 277 D CA -1.727 52.320 54.000 0.078 0.000 0.881 277 D CB 1.690 42.574 40.800 0.140 0.000 1.191 277 D HN 0.079 nan 8.370 nan 0.000 0.445 278 P HA -0.110 nan 4.420 nan 0.000 0.223 278 P C 0.288 177.617 177.300 0.048 0.000 1.151 278 P CA 0.921 64.050 63.100 0.048 0.000 0.787 278 P CB 0.280 32.000 31.700 0.034 0.000 0.788 279 D N -1.501 118.928 120.400 0.048 0.000 2.427 279 D HA 0.006 4.632 4.640 -0.024 0.000 0.224 279 D C 0.176 176.503 176.300 0.046 0.000 1.157 279 D CA -0.931 53.095 54.000 0.044 0.000 0.828 279 D CB -1.603 39.219 40.800 0.038 0.000 0.974 279 D HN -0.032 nan 8.370 nan 0.000 0.498 280 N N 2.174 120.904 118.700 0.049 0.000 2.217 280 N HA -0.037 4.689 4.740 -0.024 0.000 0.268 280 N C -2.331 173.210 175.510 0.052 0.000 1.290 280 N CA -0.487 52.590 53.050 0.046 0.000 0.831 280 N CB 0.411 38.917 38.487 0.031 0.000 1.057 280 N HN -0.020 nan 8.380 nan 0.000 0.481 281 P HA 0.069 nan 4.420 nan 0.000 0.271 281 P C -0.836 176.489 177.300 0.042 0.000 1.226 281 P CA -0.030 63.084 63.100 0.024 0.000 0.765 281 P CB 0.626 32.322 31.700 -0.007 0.000 0.835 282 T N 4.529 119.113 114.554 0.049 0.000 2.832 282 T HA 0.360 4.696 4.350 -0.024 0.000 0.296 282 T C 0.577 175.304 174.700 0.045 0.000 0.968 282 T CA -0.028 62.115 62.100 0.072 0.000 1.107 282 T CB 0.041 68.958 68.868 0.081 0.000 0.916 282 T HN 0.196 nan 8.240 nan 0.000 0.517 283 I N 2.914 123.521 120.570 0.062 0.000 2.354 283 I HA 0.281 4.437 4.170 -0.024 0.000 0.292 283 I C 0.277 176.431 176.117 0.062 0.000 0.989 283 I CA -0.595 60.703 61.300 -0.004 0.000 1.188 283 I CB 1.570 39.560 38.000 -0.018 0.000 1.342 283 I HN 0.502 nan 8.210 nan 0.000 0.457 284 T N 4.852 119.405 114.554 -0.001 0.000 2.772 284 T HA 0.353 4.689 4.350 -0.024 0.000 0.288 284 T C -0.848 173.884 174.700 0.054 0.000 0.994 284 T CA -0.426 61.741 62.100 0.112 0.000 0.951 284 T CB 0.352 69.286 68.868 0.110 0.000 0.933 284 T HN 0.262 nan 8.240 nan 0.000 0.447 285 W N 2.523 123.868 121.300 0.075 0.000 2.381 285 W HA 0.417 5.064 4.660 -0.022 0.000 0.329 285 W C 0.841 177.429 176.519 0.115 0.000 1.157 285 W CA -0.910 56.486 57.345 0.085 0.000 1.240 285 W CB 0.478 29.961 29.460 0.040 0.000 1.199 285 W HN 0.471 nan 8.180 nan 0.000 0.579 286 N N 1.250 120.171 118.700 0.369 0.000 2.529 286 N HA 0.015 4.741 4.740 -0.024 0.000 0.278 286 N C 0.699 176.311 175.510 0.170 0.000 1.146 286 N CA -0.091 53.141 53.050 0.303 0.000 0.980 286 N CB 1.806 40.536 38.487 0.405 0.000 1.124 286 N HN 0.481 nan 8.380 nan 0.000 0.458 287 V N 4.279 124.196 119.914 0.004 0.000 2.720 287 V HA -0.151 3.955 4.120 -0.024 0.000 0.256 287 V C 1.517 177.359 176.094 -0.420 0.000 1.082 287 V CA 1.560 63.667 62.300 -0.321 0.000 1.101 287 V CB -0.801 30.542 31.823 -0.799 0.000 0.693 287 V HN 0.684 nan 8.190 nan 0.000 0.479 288 H N -1.008 118.042 119.070 -0.034 0.000 2.539 288 H HA 0.136 4.678 4.556 -0.023 0.000 0.267 288 H C 0.547 175.467 175.328 -0.679 0.000 0.982 288 H CA 0.349 56.322 56.048 -0.125 0.000 1.146 288 H CB -0.007 29.915 29.762 0.266 0.000 1.382 288 H HN 0.429 nan 8.280 nan 0.000 0.577 289 D N 1.522 121.567 120.400 -0.591 0.000 2.338 289 D HA -0.078 4.548 4.640 -0.024 0.000 0.255 289 D C 0.993 177.055 176.300 -0.397 0.000 1.237 289 D CA -0.058 53.440 54.000 -0.837 0.000 0.883 289 D CB 0.412 41.164 40.800 -0.081 0.000 1.087 289 D HN 0.074 nan 8.370 nan 0.000 0.485 290 N N 2.846 121.305 118.700 -0.401 0.000 2.571 290 N HA -0.089 4.636 4.740 -0.024 0.000 0.189 290 N C 0.828 176.292 175.510 -0.076 0.000 1.154 290 N CA 0.776 53.724 53.050 -0.170 0.000 0.907 290 N CB 0.217 38.666 38.487 -0.064 0.000 0.977 290 N HN 0.481 nan 8.380 nan 0.000 0.449 291 Q N -0.859 118.930 119.800 -0.018 0.000 2.247 291 Q HA 0.101 4.427 4.340 -0.024 0.000 0.211 291 Q C 1.463 177.492 176.000 0.049 0.000 0.861 291 Q CA -0.227 55.623 55.803 0.077 0.000 0.949 291 Q CB 0.498 29.287 28.738 0.084 0.000 1.115 291 Q HN 0.488 nan 8.270 nan 0.000 0.507 292 R N 0.315 120.734 120.500 -0.135 0.000 2.090 292 R HA -0.004 4.322 4.340 -0.024 0.000 0.228 292 R C 1.657 177.567 176.300 -0.651 0.000 1.110 292 R CA 0.880 56.609 56.100 -0.619 0.000 0.973 292 R CB 0.061 30.179 30.300 -0.305 0.000 0.869 292 R HN 0.050 nan 8.270 nan 0.000 0.440 293 R N -0.004 120.288 120.500 -0.347 0.000 2.121 293 R HA 0.099 4.425 4.340 -0.024 0.000 0.206 293 R C -0.183 176.000 176.300 -0.196 0.000 1.094 293 R CA 0.700 56.612 56.100 -0.312 0.000 1.055 293 R CB 0.222 30.333 30.300 -0.315 0.000 0.964 293 R HN 0.172 nan 8.270 nan 0.000 0.473 294 D N -0.163 120.154 120.400 -0.138 0.000 2.440 294 D HA 0.029 4.655 4.640 -0.024 0.000 0.239 294 D C 0.365 176.660 176.300 -0.009 0.000 1.084 294 D CA -0.423 53.533 54.000 -0.072 0.000 0.843 294 D CB 0.651 41.428 40.800 -0.038 0.000 1.097 294 D HN 0.164 nan 8.370 nan 0.000 0.531 295 W N 4.467 125.597 121.300 -0.283 0.000 2.364 295 W HA -0.151 4.494 4.660 -0.025 0.000 0.281 295 W C -0.002 176.568 176.519 0.086 0.000 1.219 295 W CA 0.319 57.586 57.345 -0.131 0.000 1.220 295 W CB 0.126 29.487 29.460 -0.165 0.000 1.127 295 W HN 0.616 nan 8.180 nan 0.000 0.556 296 W N 0.094 121.453 121.300 0.098 0.000 3.290 296 W HA 0.286 4.931 4.660 -0.025 0.000 0.287 296 W C 1.835 178.329 176.519 -0.042 0.000 1.288 296 W CA 0.654 57.983 57.345 -0.027 0.000 1.725 296 W CB -1.306 28.171 29.460 0.028 0.000 1.103 296 W HN 0.212 nan 8.180 nan 0.000 0.670 297 G N 0.865 109.746 108.800 0.135 0.000 2.179 297 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.260 297 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.260 297 G C 0.372 175.298 174.900 0.043 0.000 0.977 297 G CA -0.128 45.011 45.100 0.064 0.000 0.641 297 G HN 0.145 nan 8.290 nan 0.000 0.533 298 N N 2.102 120.855 118.700 0.089 0.000 2.454 298 N HA 0.328 5.054 4.740 -0.024 0.000 0.254 298 N C -1.935 173.572 175.510 -0.004 0.000 1.228 298 N CA -0.651 52.440 53.050 0.068 0.000 0.900 298 N CB 0.905 39.460 38.487 0.113 0.000 1.089 298 N HN 0.266 nan 8.380 nan 0.000 0.449 299 P HA 0.048 nan 4.420 nan 0.000 0.271 299 P C -0.498 176.761 177.300 -0.068 0.000 1.218 299 P CA -0.215 62.860 63.100 -0.042 0.000 0.780 299 P CB 0.740 32.444 31.700 0.006 0.000 0.901 300 V N 3.991 123.857 119.914 -0.081 0.000 2.385 300 V HA 0.063 4.169 4.120 -0.024 0.000 0.269 300 V C 0.956 177.001 176.094 -0.081 0.000 1.043 300 V CA -0.610 61.584 62.300 -0.176 0.000 0.906 300 V CB 0.892 32.541 31.823 -0.291 0.000 0.995 300 V HN 0.419 nan 8.190 nan 0.000 0.467 301 V N 4.533 124.397 119.914 -0.084 0.000 2.763 301 V HA 0.166 4.272 4.120 -0.024 0.000 0.306 301 V C -1.371 174.758 176.094 0.057 0.000 1.059 301 V CA -0.823 61.467 62.300 -0.016 0.000 1.138 301 V CB 0.233 32.046 31.823 -0.017 0.000 0.940 301 V HN 0.646 nan 8.190 nan 0.000 0.489 302 P HA -0.131 nan 4.420 nan 0.000 0.216 302 P C 2.011 179.408 177.300 0.161 0.000 1.150 302 P CA 1.970 65.183 63.100 0.189 0.000 0.837 302 P CB -0.039 31.739 31.700 0.130 0.000 0.786 303 S N -2.350 113.402 115.700 0.088 0.000 2.419 303 S HA -0.213 4.243 4.470 -0.024 0.000 0.235 303 S C 1.925 176.543 174.600 0.031 0.000 1.019 303 S CA 0.629 58.856 58.200 0.045 0.000 0.982 303 S CB -1.761 61.447 63.200 0.013 0.000 0.789 303 S HN 0.218 nan 8.310 nan 0.000 0.490 304 W N 1.299 122.514 121.300 -0.141 0.000 2.363 304 W HA -0.037 4.608 4.660 -0.024 0.000 0.296 304 W C 1.546 178.011 176.519 -0.090 0.000 1.212 304 W CA 1.203 58.420 57.345 -0.214 0.000 1.260 304 W CB -0.275 28.931 29.460 -0.423 0.000 1.131 304 W HN 0.331 nan 8.180 nan 0.000 0.530 305 Y N -1.045 119.414 120.300 0.266 0.000 2.420 305 Y HA -0.034 4.502 4.550 -0.023 0.000 0.292 305 Y C 2.747 178.684 175.900 0.062 0.000 1.119 305 Y CA 1.745 59.952 58.100 0.178 0.000 1.229 305 Y CB -0.982 37.584 38.460 0.177 0.000 1.026 305 Y HN -0.006 nan 8.280 nan 0.000 0.554 306 T N -3.625 111.027 114.554 0.162 0.000 3.023 306 T HA 0.118 4.454 4.350 -0.024 0.000 0.249 306 T C 0.413 175.110 174.700 -0.006 0.000 1.050 306 T CA 0.060 62.209 62.100 0.081 0.000 1.088 306 T CB 0.132 69.046 68.868 0.076 0.000 0.946 306 T HN -0.133 nan 8.240 nan 0.000 0.480 307 E N 1.568 121.726 120.200 -0.071 0.000 2.175 307 E HA 0.783 5.119 4.350 -0.024 0.000 0.278 307 E C -0.620 175.836 176.600 -0.239 0.000 0.969 307 E CA -0.542 55.782 56.400 -0.128 0.000 0.796 307 E CB 1.837 31.464 29.700 -0.122 0.000 1.104 307 E HN 0.556 nan 8.360 nan 0.000 0.395 308 A N 1.641 124.353 122.820 -0.179 0.000 2.586 308 A HA 0.570 4.876 4.320 -0.024 0.000 0.290 308 A C -0.764 176.765 177.584 -0.091 0.000 1.086 308 A CA -0.711 51.209 52.037 -0.196 0.000 0.665 308 A CB 1.243 20.150 19.000 -0.155 0.000 1.279 308 A HN 0.397 nan 8.150 nan 0.000 0.423 309 S N 0.969 116.649 115.700 -0.033 0.000 2.565 309 S HA 0.328 4.784 4.470 -0.024 0.000 0.274 309 S C 0.098 174.701 174.600 0.005 0.000 1.309 309 S CA -0.487 57.736 58.200 0.039 0.000 1.043 309 S CB 0.621 63.940 63.200 0.199 0.000 0.939 309 S HN 0.541 nan 8.310 nan 0.000 0.504 310 K N 1.400 121.796 120.400 -0.007 0.000 2.440 310 K HA 0.189 4.495 4.320 -0.024 0.000 0.270 310 K C 0.053 176.624 176.600 -0.048 0.000 0.980 310 K CA -0.160 56.103 56.287 -0.041 0.000 0.953 310 K CB 0.222 32.700 32.500 -0.037 0.000 0.925 310 K HN 0.470 nan 8.250 nan 0.000 0.497 311 V N 0.392 120.241 119.914 -0.109 0.000 2.769 311 V HA 0.542 4.648 4.120 -0.024 0.000 0.312 311 V C -0.536 175.481 176.094 -0.129 0.000 1.061 311 V CA -1.144 61.079 62.300 -0.129 0.000 0.931 311 V CB 1.339 33.033 31.823 -0.214 0.000 1.010 311 V HN 0.550 nan 8.190 nan 0.000 0.433 312 L N 2.940 124.098 121.223 -0.109 0.000 2.360 312 L HA 0.583 4.909 4.340 -0.024 0.000 0.271 312 L C 0.079 176.885 176.870 -0.106 0.000 1.057 312 L CA -0.734 54.049 54.840 -0.094 0.000 0.803 312 L CB 1.567 43.583 42.059 -0.071 0.000 1.207 312 L HN 0.985 nan 8.230 nan 0.000 0.445 313 D N 0.846 121.192 120.400 -0.089 0.000 2.433 313 D HA 0.145 4.771 4.640 -0.024 0.000 0.255 313 D C 0.905 177.169 176.300 -0.059 0.000 1.226 313 D CA -0.457 53.495 54.000 -0.080 0.000 1.015 313 D CB 0.753 41.511 40.800 -0.070 0.000 1.091 313 D HN 0.365 nan 8.370 nan 0.000 0.527 314 L N -0.675 120.522 121.223 -0.043 0.000 2.275 314 L HA -0.070 4.256 4.340 -0.024 0.000 0.215 314 L C 1.154 178.032 176.870 0.013 0.000 1.119 314 L CA 1.011 55.841 54.840 -0.017 0.000 0.790 314 L CB -0.365 41.699 42.059 0.008 0.000 0.919 314 L HN 0.386 nan 8.230 nan 0.000 0.443 315 D N -0.068 120.333 120.400 0.001 0.000 2.355 315 D HA 0.032 4.658 4.640 -0.024 0.000 0.218 315 D C 1.639 177.940 176.300 0.002 0.000 1.004 315 D CA 1.053 55.058 54.000 0.009 0.000 0.880 315 D CB 0.574 41.375 40.800 0.001 0.000 0.911 315 D HN 0.386 nan 8.370 nan 0.000 0.528 316 G N 1.133 109.926 108.800 -0.012 0.000 2.157 316 G HA2 -0.236 3.710 3.960 -0.024 0.000 0.248 316 G HA3 -0.236 3.710 3.960 -0.024 0.000 0.248 316 G C 0.190 175.074 174.900 -0.026 0.000 0.979 316 G CA -0.393 44.697 45.100 -0.017 0.000 0.650 316 G HN 0.181 nan 8.290 nan 0.000 0.529 317 N N -0.011 118.670 118.700 -0.031 0.000 2.515 317 N HA 0.451 5.176 4.740 -0.024 0.000 0.279 317 N C 0.608 176.087 175.510 -0.052 0.000 1.164 317 N CA -0.302 52.726 53.050 -0.037 0.000 0.982 317 N CB 1.732 40.198 38.487 -0.034 0.000 1.170 317 N HN 0.067 nan 8.380 nan 0.000 0.474 318 V N 2.227 122.109 119.914 -0.053 0.000 2.585 318 V HA -0.038 4.068 4.120 -0.024 0.000 0.296 318 V C 0.859 176.903 176.094 -0.083 0.000 1.035 318 V CA -0.108 62.151 62.300 -0.067 0.000 1.084 318 V CB 0.401 32.189 31.823 -0.059 0.000 0.953 318 V HN 0.445 nan 8.190 nan 0.000 0.483 319 Q N 3.356 123.087 119.800 -0.114 0.000 2.313 319 Q HA 0.131 4.457 4.340 -0.024 0.000 0.266 319 Q C 0.331 176.257 176.000 -0.123 0.000 0.989 319 Q CA -0.134 55.588 55.803 -0.135 0.000 0.890 319 Q CB 0.956 29.573 28.738 -0.202 0.000 1.200 319 Q HN 0.939 nan 8.270 nan 0.000 0.396 320 E N 1.506 121.643 120.200 -0.104 0.000 2.415 320 E HA 0.126 4.461 4.350 -0.024 0.000 0.262 320 E C -0.321 176.217 176.600 -0.104 0.000 1.038 320 E CA -0.235 56.112 56.400 -0.089 0.000 0.921 320 E CB 0.529 30.186 29.700 -0.072 0.000 0.950 320 E HN 0.274 nan 8.360 nan 0.000 0.438 321 I N 2.898 123.417 120.570 -0.086 0.000 2.365 321 I HA 0.220 4.376 4.170 -0.024 0.000 0.291 321 I C 0.014 176.090 176.117 -0.067 0.000 1.004 321 I CA -0.794 60.456 61.300 -0.085 0.000 1.311 321 I CB 0.647 38.607 38.000 -0.066 0.000 1.401 321 I HN 0.601 nan 8.210 nan 0.000 0.491 322 I N 5.739 126.268 120.570 -0.067 0.000 2.354 322 I HA 0.200 4.356 4.170 -0.024 0.000 0.292 322 I C 0.641 176.737 176.117 -0.035 0.000 0.989 322 I CA -0.397 60.873 61.300 -0.050 0.000 1.188 322 I CB 0.932 38.901 38.000 -0.053 0.000 1.342 322 I HN 0.463 nan 8.210 nan 0.000 0.457 323 E N 5.372 125.557 120.200 -0.026 0.000 2.360 323 E HA 0.142 4.478 4.350 -0.024 0.000 0.269 323 E C -0.011 176.582 176.600 -0.012 0.000 1.022 323 E CA -0.492 55.898 56.400 -0.016 0.000 0.887 323 E CB 0.834 30.527 29.700 -0.011 0.000 0.990 323 E HN 0.363 nan 8.360 nan 0.000 0.426 324 R N 1.643 122.140 120.500 -0.005 0.000 2.442 324 R HA 0.008 4.334 4.340 -0.024 0.000 0.291 324 R C 0.764 177.062 176.300 -0.004 0.000 1.069 324 R CA 0.466 56.564 56.100 -0.004 0.000 1.022 324 R CB 0.463 30.766 30.300 0.005 0.000 0.976 324 R HN 0.639 nan 8.270 nan 0.000 0.443 325 T N -0.820 113.728 114.554 -0.010 0.000 2.990 325 T HA 0.091 4.427 4.350 -0.024 0.000 0.249 325 T C 0.286 174.980 174.700 -0.011 0.000 1.039 325 T CA -0.323 61.773 62.100 -0.007 0.000 1.036 325 T CB 0.189 69.052 68.868 -0.009 0.000 0.994 325 T HN 0.466 nan 8.240 nan 0.000 0.489 326 D N 2.779 123.163 120.400 -0.028 0.000 2.362 326 D HA 0.205 4.831 4.640 -0.024 0.000 0.238 326 D C -0.057 176.230 176.300 -0.023 0.000 1.212 326 D CA -0.044 53.925 54.000 -0.051 0.000 0.902 326 D CB 0.223 40.957 40.800 -0.110 0.000 1.180 326 D HN 0.226 nan 8.370 nan 0.000 0.445 327 D N -0.397 119.994 120.400 -0.015 0.000 2.449 327 D HA 0.011 4.637 4.640 -0.024 0.000 0.236 327 D C 0.103 176.504 176.300 0.168 0.000 1.149 327 D CA 0.363 54.416 54.000 0.089 0.000 0.878 327 D CB 0.405 41.310 40.800 0.175 0.000 1.198 327 D HN 0.058 nan 8.370 nan 0.000 0.446 328 S N 0.942 116.737 115.700 0.158 0.000 2.475 328 S HA 0.061 4.517 4.470 -0.024 0.000 0.281 328 S C 1.093 175.736 174.600 0.072 0.000 1.198 328 S CA -0.630 57.637 58.200 0.111 0.000 1.063 328 S CB 1.144 64.364 63.200 0.033 0.000 0.972 328 S HN 0.448 nan 8.310 nan 0.000 0.486 329 E N 3.848 124.052 120.200 0.006 0.000 2.058 329 E HA -0.181 4.155 4.350 -0.024 0.000 0.194 329 E C 1.822 178.084 176.600 -0.564 0.000 0.997 329 E CA 1.513 57.696 56.400 -0.361 0.000 0.801 329 E CB -0.184 29.321 29.700 -0.324 0.000 0.746 329 E HN 0.852 nan 8.360 nan 0.000 0.450 330 L N 0.935 121.722 121.223 -0.727 0.000 1.990 330 L HA -0.257 4.069 4.340 -0.024 0.000 0.213 330 L C 2.347 179.094 176.870 -0.204 0.000 1.072 330 L CA 1.794 56.295 54.840 -0.566 0.000 0.755 330 L CB -0.264 41.627 42.059 -0.279 0.000 0.889 330 L HN 0.172 nan 8.230 nan 0.000 0.432 331 E N -0.266 119.870 120.200 -0.106 0.000 2.077 331 E HA -0.191 4.145 4.350 -0.024 0.000 0.193 331 E C 2.141 178.751 176.600 0.016 0.000 0.989 331 E CA 1.825 58.218 56.400 -0.013 0.000 0.800 331 E CB -0.486 29.229 29.700 0.024 0.000 0.746 331 E HN 0.666 nan 8.360 nan 0.000 0.452 332 V N -0.711 119.199 119.914 -0.007 0.000 3.306 332 V HA -0.010 4.096 4.120 -0.024 0.000 0.264 332 V C 1.982 178.131 176.094 0.091 0.000 1.149 332 V CA 1.741 64.086 62.300 0.074 0.000 1.143 332 V CB -0.527 31.340 31.823 0.073 0.000 0.767 332 V HN 0.253 nan 8.190 nan 0.000 0.476 333 T N -0.677 113.853 114.554 -0.039 0.000 3.085 333 T HA 0.261 4.597 4.350 -0.024 0.000 0.241 333 T C 1.581 176.290 174.700 0.014 0.000 0.988 333 T CA 1.011 63.098 62.100 -0.022 0.000 1.117 333 T CB 0.014 68.799 68.868 -0.139 0.000 0.978 333 T HN 0.656 nan 8.240 nan 0.000 0.454 334 I N -0.881 119.691 120.570 0.003 0.000 4.240 334 I HA 0.586 4.742 4.170 -0.024 0.000 0.331 334 I C 1.028 177.179 176.117 0.057 0.000 1.381 334 I CA -0.873 60.450 61.300 0.038 0.000 1.136 334 I CB 0.058 38.090 38.000 0.053 0.000 1.137 334 I HN 0.227 nan 8.210 nan 0.000 0.411 335 G N 0.923 109.753 108.800 0.050 0.000 2.570 335 G HA2 0.413 4.358 3.960 -0.024 0.000 0.276 335 G HA3 0.413 4.358 3.960 -0.024 0.000 0.276 335 G C 1.034 175.983 174.900 0.082 0.000 1.346 335 G CA 0.181 45.317 45.100 0.060 0.000 1.034 335 G HN 0.277 nan 8.290 nan 0.000 0.512 336 A N -0.907 121.959 122.820 0.077 0.000 1.940 336 A HA -0.014 4.292 4.320 -0.024 0.000 0.219 336 A C 1.575 179.220 177.584 0.101 0.000 1.176 336 A CA 1.988 54.075 52.037 0.084 0.000 0.631 336 A CB -0.123 18.918 19.000 0.069 0.000 0.814 336 A HN 0.444 nan 8.150 nan 0.000 0.446 337 D N -0.588 119.873 120.400 0.102 0.000 2.424 337 D HA 0.246 4.872 4.640 -0.024 0.000 0.220 337 D C 0.817 177.207 176.300 0.151 0.000 1.150 337 D CA 0.439 54.509 54.000 0.118 0.000 0.831 337 D CB 0.036 40.893 40.800 0.095 0.000 0.981 337 D HN 0.360 nan 8.370 nan 0.000 0.500 338 G N 0.438 109.331 108.800 0.155 0.000 2.599 338 G HA2 0.386 4.332 3.960 -0.024 0.000 0.264 338 G HA3 0.386 4.332 3.960 -0.024 0.000 0.264 338 G C -0.888 174.174 174.900 0.269 0.000 1.200 338 G CA -0.215 44.999 45.100 0.188 0.000 0.896 338 G HN 0.106 nan 8.290 nan 0.000 0.536 339 F N 0.433 120.449 119.950 0.111 0.000 2.615 339 F HA 0.572 5.085 4.527 -0.023 0.000 0.312 339 F C -0.329 175.559 175.800 0.147 0.000 1.119 339 F CA -0.733 57.289 58.000 0.036 0.000 0.979 339 F CB 2.005 40.946 39.000 -0.098 0.000 1.266 339 F HN 0.778 nan 8.300 nan 0.000 0.444 340 S N 4.689 119.941 115.700 -0.748 0.000 2.556 340 S HA 0.853 5.309 4.470 -0.024 0.000 0.271 340 S C -1.305 172.848 174.600 -0.744 0.000 1.135 340 S CA -0.727 57.136 58.200 -0.563 0.000 0.858 340 S CB 1.792 64.870 63.200 -0.203 0.000 1.114 340 S HN 0.925 nan 8.310 nan 0.000 0.468 341 F N -0.809 118.930 119.950 -0.353 0.000 2.579 341 F HA 0.826 5.340 4.527 -0.023 0.000 0.324 341 F C 0.842 176.619 175.800 -0.038 0.000 1.058 341 F CA -0.938 56.930 58.000 -0.219 0.000 0.944 341 F CB 1.162 40.144 39.000 -0.030 0.000 1.245 341 F HN 0.490 nan 8.300 nan 0.000 0.477 342 T N -0.354 114.338 114.554 0.229 0.000 3.004 342 T HA 0.222 4.558 4.350 -0.024 0.000 0.243 342 T C 0.483 175.372 174.700 0.316 0.000 1.020 342 T CA 0.519 62.730 62.100 0.186 0.000 1.145 342 T CB -0.088 68.830 68.868 0.083 0.000 0.876 342 T HN 0.447 nan 8.240 nan 0.000 0.449 343 R N 1.274 121.940 120.500 0.277 0.000 2.393 343 R HA 0.672 4.998 4.340 -0.024 0.000 0.315 343 R C -0.618 175.676 176.300 -0.009 0.000 0.952 343 R CA -0.554 55.645 56.100 0.165 0.000 0.842 343 R CB 1.422 31.758 30.300 0.060 0.000 1.163 343 R HN 0.264 nan 8.270 nan 0.000 0.450 344 A N 1.793 124.454 122.820 -0.265 0.000 2.566 344 A HA 0.320 4.626 4.320 -0.024 0.000 0.245 344 A C 1.379 178.751 177.584 -0.353 0.000 1.056 344 A CA 1.105 52.682 52.037 -0.767 0.000 0.757 344 A CB -0.487 18.204 19.000 -0.514 0.000 0.979 344 A HN 1.026 nan 8.150 nan 0.000 0.508 345 G N 1.704 110.309 108.800 -0.324 0.000 2.162 345 G HA2 -0.225 3.721 3.960 -0.024 0.000 0.260 345 G HA3 -0.225 3.721 3.960 -0.024 0.000 0.260 345 G C -0.010 174.858 174.900 -0.053 0.000 0.976 345 G CA 0.600 45.618 45.100 -0.137 0.000 0.655 345 G HN 1.100 nan 8.290 nan 0.000 0.533 346 D N -0.325 120.058 120.400 -0.029 0.000 2.256 346 D HA 0.539 5.165 4.640 -0.024 0.000 0.240 346 D C 1.143 177.480 176.300 0.061 0.000 1.062 346 D CA -0.646 53.362 54.000 0.013 0.000 0.832 346 D CB 1.438 42.243 40.800 0.008 0.000 1.135 346 D HN 0.060 nan 8.370 nan 0.000 0.484 347 E N 2.363 122.604 120.200 0.068 0.000 2.152 347 E HA -0.108 4.228 4.350 -0.024 0.000 0.192 347 E C -0.191 176.440 176.600 0.051 0.000 0.983 347 E CA 0.488 56.955 56.400 0.112 0.000 0.818 347 E CB 0.002 29.762 29.700 0.099 0.000 0.758 347 E HN 0.504 nan 8.360 nan 0.000 0.467 348 D N -0.902 119.505 120.400 0.013 0.000 2.417 348 D HA 0.243 4.869 4.640 -0.024 0.000 0.250 348 D C 0.713 176.976 176.300 -0.062 0.000 1.166 348 D CA 1.367 55.353 54.000 -0.024 0.000 0.881 348 D CB 0.374 41.166 40.800 -0.013 0.000 1.164 348 D HN 0.316 nan 8.370 nan 0.000 0.467 349 G N 2.375 111.087 108.800 -0.147 0.000 2.143 349 G HA2 -0.226 3.720 3.960 -0.024 0.000 0.248 349 G HA3 -0.226 3.720 3.960 -0.024 0.000 0.248 349 G C 0.291 174.890 174.900 -0.502 0.000 0.991 349 G CA 0.347 45.293 45.100 -0.256 0.000 0.689 349 G HN 0.578 nan 8.290 nan 0.000 0.522 350 S N -0.805 114.610 115.700 -0.474 0.000 2.593 350 S HA 0.801 5.257 4.470 -0.024 0.000 0.297 350 S C -0.830 173.352 174.600 -0.698 0.000 1.112 350 S CA -0.449 57.431 58.200 -0.533 0.000 1.043 350 S CB 1.118 64.227 63.200 -0.152 0.000 1.054 350 S HN 0.325 nan 8.310 nan 0.000 0.516 351 Y N 1.220 121.343 120.300 -0.294 0.000 2.391 351 Y HA 0.402 4.939 4.550 -0.022 0.000 0.341 351 Y C 0.238 176.018 175.900 -0.199 0.000 0.965 351 Y CA -0.736 57.291 58.100 -0.122 0.000 1.067 351 Y CB 1.197 39.586 38.460 -0.118 0.000 1.199 351 Y HN 0.600 nan 8.280 nan 0.000 0.450 352 H N 1.931 121.121 119.070 0.200 0.000 2.708 352 H HA 0.364 4.906 4.556 -0.024 0.000 0.320 352 H C 0.728 176.164 175.328 0.179 0.000 0.991 352 H CA -0.197 55.995 56.048 0.240 0.000 1.243 352 H CB 1.644 31.535 29.762 0.214 0.000 1.446 352 H HN 1.009 nan 8.280 nan 0.000 0.502 353 G N 3.652 112.602 108.800 0.250 0.000 2.160 353 G HA2 -0.246 3.699 3.960 -0.024 0.000 0.251 353 G HA3 -0.246 3.699 3.960 -0.024 0.000 0.251 353 G C 0.014 175.001 174.900 0.144 0.000 1.008 353 G CA 0.682 45.890 45.100 0.179 0.000 0.724 353 G HN 0.721 nan 8.290 nan 0.000 0.514 354 Q N -1.911 117.975 119.800 0.143 0.000 2.630 354 Q HA 0.798 5.123 4.340 -0.024 0.000 0.295 354 Q C -0.185 175.847 176.000 0.052 0.000 0.944 354 Q CA -0.643 55.224 55.803 0.107 0.000 0.766 354 Q CB 0.910 29.722 28.738 0.122 0.000 1.471 354 Q HN 1.251 nan 8.270 nan 0.000 0.416 355 A N 1.117 123.946 122.820 0.016 0.000 2.272 355 A HA 0.600 4.905 4.320 -0.024 0.000 0.275 355 A C 0.296 177.686 177.584 -0.323 0.000 1.096 355 A CA 0.055 52.044 52.037 -0.082 0.000 0.822 355 A CB 0.335 19.347 19.000 0.019 0.000 1.088 355 A HN 0.815 nan 8.150 nan 0.000 0.495 356 S N 0.149 115.494 115.700 -0.591 0.000 2.596 356 S HA 0.320 4.776 4.470 -0.024 0.000 0.260 356 S C 0.148 174.532 174.600 -0.360 0.000 1.336 356 S CA 0.175 57.751 58.200 -1.040 0.000 0.993 356 S CB 0.283 63.016 63.200 -0.778 0.000 0.923 356 S HN 0.741 nan 8.310 nan 0.000 0.567 357 K N -0.213 120.034 120.400 -0.254 0.000 3.209 357 K HA -0.197 4.109 4.320 -0.024 0.000 0.289 357 K C 0.877 177.308 176.600 -0.280 0.000 1.191 357 K CA 0.815 57.044 56.287 -0.096 0.000 0.851 357 K CB -2.381 30.137 32.500 0.029 0.000 1.242 357 K HN 1.841 nan 8.250 nan 0.000 0.480 358 G N -0.484 108.162 108.800 -0.256 0.000 2.131 358 G HA2 -0.262 3.684 3.960 -0.024 0.000 0.223 358 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.223 358 G C -0.141 174.454 174.900 -0.508 0.000 0.990 358 G CA 0.139 45.022 45.100 -0.363 0.000 0.671 358 G HN 0.178 nan 8.290 nan 0.000 0.521 359 F N 0.223 120.158 119.950 -0.024 0.000 2.523 359 F HA 0.799 5.314 4.527 -0.021 0.000 0.329 359 F C 0.620 176.416 175.800 -0.006 0.000 1.061 359 F CA -0.863 57.128 58.000 -0.014 0.000 0.967 359 F CB 1.780 40.766 39.000 -0.024 0.000 1.218 359 F HN -0.086 nan 8.300 nan 0.000 0.480 360 K N 0.978 121.522 120.400 0.241 0.000 2.395 360 K HA 0.567 4.873 4.320 -0.024 0.000 0.247 360 K C -1.139 175.533 176.600 0.120 0.000 0.973 360 K CA -1.036 55.337 56.287 0.143 0.000 0.828 360 K CB 2.149 34.716 32.500 0.110 0.000 1.272 360 K HN 0.458 nan 8.250 nan 0.000 0.439 361 L N 2.219 123.496 121.223 0.090 0.000 2.601 361 L HA -0.027 4.299 4.340 -0.024 0.000 0.277 361 L C 1.193 178.101 176.870 0.063 0.000 1.219 361 L CA 0.059 54.943 54.840 0.072 0.000 0.915 361 L CB -0.114 41.988 42.059 0.070 0.000 1.160 361 L HN 0.770 nan 8.230 nan 0.000 0.494 362 G N 0.000 108.828 108.800 0.047 0.000 5.446 362 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 362 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 362 G CA 0.000 45.123 45.100 0.038 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925