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 3ce9_1_D DATA FIRST_RESID 5 DATA SEQUENCE SHRIAIPLIL EVGNNKIYNI GQIIKKGNFK RVSLYFGEGI YELFGETIEK DATA SEQUENCE SIKSSNIEIE AVETVKNIDF DEIGTNAFKI PAEVDALIGI GGGKAIDAVK DATA SEQUENCE YXAFLRKLPF ISVPTSTSND GFSSPVASLL INGKRTSVPA KTPDGIVVDI DATA SEQUENCE DVIKGSPEKF IYSGIGDLVS NITALYDWKF EEENHKSIID DFAVXISKKS DATA SEQUENCE VNSFVRTDFK SIKDEVFLKE LVDSLTXNGI AXEIAGNSSP ASGAEHLISH DATA SEQUENCE ALDKFLPNPQ LHGIQVGVAT YIXSKVHKHR EERIKKILSD TGFFNYVKGL DATA SEQUENCE NXKKSDFKRA ISEAHLIKPA RYTYLHVEKN CETAKEIVDT DEILRNILV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.681 174.600 0.134 0.000 1.055 5 S CA 0.000 58.256 58.200 0.094 0.000 1.107 5 S CB 0.000 63.237 63.200 0.063 0.000 0.593 6 H N 1.285 120.375 119.070 0.033 0.000 2.806 6 H HA 0.655 5.211 4.556 -0.000 0.000 0.367 6 H C -1.354 173.996 175.328 0.037 0.000 1.136 6 H CA -0.683 55.387 56.048 0.036 0.000 1.178 6 H CB 1.355 31.142 29.762 0.042 0.000 1.718 6 H HN 0.217 nan 8.280 nan 0.000 0.540 7 R N 4.302 124.560 120.500 -0.403 0.000 2.393 7 R HA 0.419 4.758 4.340 -0.000 0.000 0.310 7 R C -0.233 175.850 176.300 -0.362 0.000 0.968 7 R CA -0.897 54.995 56.100 -0.345 0.000 0.867 7 R CB 1.146 31.384 30.300 -0.103 0.000 1.124 7 R HN 0.565 nan 8.270 nan 0.000 0.450 8 I N 1.594 122.006 120.570 -0.264 0.000 2.336 8 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 8 I C 0.134 176.240 176.117 -0.019 0.000 0.991 8 I CA -0.655 60.584 61.300 -0.103 0.000 1.227 8 I CB 1.855 39.818 38.000 -0.061 0.000 1.366 8 I HN 0.530 nan 8.210 nan 0.000 0.466 9 A N 8.182 131.018 122.820 0.027 0.000 2.644 9 A HA 0.518 4.838 4.320 -0.000 0.000 0.343 9 A C -0.269 177.345 177.584 0.049 0.000 1.324 9 A CA -0.528 51.531 52.037 0.038 0.000 0.846 9 A CB -0.028 19.002 19.000 0.049 0.000 1.128 9 A HN 0.498 nan 8.150 nan 0.000 0.484 10 I N 2.625 123.223 120.570 0.047 0.000 2.618 10 I HA 0.165 4.334 4.170 -0.000 0.000 0.284 10 I C -1.964 174.180 176.117 0.046 0.000 1.146 10 I CA -2.012 59.320 61.300 0.053 0.000 1.425 10 I CB 0.057 38.093 38.000 0.059 0.000 1.383 10 I HN 0.340 nan 8.210 nan 0.000 0.562 11 P HA -0.006 nan 4.420 nan 0.000 0.265 11 P C 0.761 178.084 177.300 0.037 0.000 1.193 11 P CA -0.242 62.883 63.100 0.043 0.000 0.765 11 P CB 0.695 32.417 31.700 0.037 0.000 0.823 12 L N 3.994 125.240 121.223 0.038 0.000 2.109 12 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 12 L C 0.687 177.567 176.870 0.017 0.000 1.086 12 L CA 1.609 56.463 54.840 0.024 0.000 0.760 12 L CB -0.137 41.934 42.059 0.020 0.000 0.910 12 L HN 0.302 nan 8.230 nan 0.000 0.437 13 I N 0.471 121.056 120.570 0.024 0.000 2.389 13 I HA 0.288 4.457 4.170 -0.000 0.000 0.288 13 I C -1.178 174.949 176.117 0.016 0.000 0.999 13 I CA -0.336 60.974 61.300 0.017 0.000 1.129 13 I CB 1.492 39.505 38.000 0.021 0.000 1.288 13 I HN -0.132 nan 8.210 nan 0.000 0.444 14 L N 6.811 128.043 121.223 0.015 0.000 2.446 14 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 14 L C -0.890 175.988 176.870 0.013 0.000 0.975 14 L CA -0.456 54.396 54.840 0.020 0.000 0.848 14 L CB 1.734 43.809 42.059 0.027 0.000 1.225 14 L HN 0.491 nan 8.230 nan 0.000 0.410 15 E N 3.994 124.198 120.200 0.006 0.000 2.283 15 E HA 0.455 4.804 4.350 -0.000 0.000 0.258 15 E C -1.353 175.238 176.600 -0.014 0.000 0.893 15 E CA -0.404 55.993 56.400 -0.005 0.000 0.798 15 E CB 3.252 32.944 29.700 -0.013 0.000 1.242 15 E HN 0.157 nan 8.360 nan 0.000 0.414 16 V N 1.822 121.730 119.914 -0.010 0.000 2.443 16 V HA 0.854 4.974 4.120 -0.000 0.000 0.293 16 V C 0.449 176.530 176.094 -0.022 0.000 1.021 16 V CA -0.192 62.095 62.300 -0.022 0.000 0.848 16 V CB 1.412 33.231 31.823 -0.005 0.000 0.998 16 V HN 0.849 nan 8.190 nan 0.000 0.424 17 G N 4.580 113.359 108.800 -0.035 0.000 2.452 17 G HA2 0.136 4.095 3.960 -0.000 0.000 0.224 17 G HA3 0.136 4.095 3.960 -0.000 0.000 0.224 17 G C -1.591 173.286 174.900 -0.038 0.000 1.208 17 G CA -0.725 44.358 45.100 -0.028 0.000 0.946 17 G HN 0.453 nan 8.290 nan 0.000 0.481 18 N N 1.243 119.926 118.700 -0.028 0.000 2.492 18 N HA 0.387 5.126 4.740 -0.000 0.000 0.289 18 N C -0.214 175.278 175.510 -0.030 0.000 1.133 18 N CA -0.389 52.641 53.050 -0.034 0.000 0.961 18 N CB 1.098 39.570 38.487 -0.025 0.000 1.186 18 N HN 0.539 nan 8.380 nan 0.000 0.493 19 N N 0.352 119.027 118.700 -0.042 0.000 2.738 19 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 19 N C 0.323 175.837 175.510 0.006 0.000 1.047 19 N CA 0.572 53.608 53.050 -0.025 0.000 0.707 19 N CB -0.353 38.130 38.487 -0.007 0.000 0.937 19 N HN 0.529 nan 8.380 nan 0.000 0.545 20 K N -0.383 120.004 120.400 -0.023 0.000 2.214 20 K HA 0.244 4.563 4.320 -0.000 0.000 0.201 20 K C 1.931 178.527 176.600 -0.006 0.000 1.049 20 K CA 0.026 56.301 56.287 -0.019 0.000 0.978 20 K CB 0.174 32.642 32.500 -0.054 0.000 0.842 20 K HN 0.164 nan 8.250 nan 0.000 0.474 21 I N 0.858 121.408 120.570 -0.033 0.000 2.163 21 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 21 I C 2.247 178.433 176.117 0.115 0.000 1.085 21 I CA 1.486 62.776 61.300 -0.017 0.000 1.347 21 I CB -1.013 36.930 38.000 -0.096 0.000 1.044 21 I HN 0.071 nan 8.210 nan 0.000 0.408 22 Y N 1.627 121.905 120.300 -0.037 0.000 2.333 22 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 22 Y C 1.920 177.816 175.900 -0.007 0.000 1.144 22 Y CA 1.183 59.277 58.100 -0.009 0.000 1.228 22 Y CB -0.340 38.117 38.460 -0.006 0.000 0.985 22 Y HN 0.318 nan 8.280 nan 0.000 0.542 23 N N -0.420 118.346 118.700 0.111 0.000 2.238 23 N HA 0.034 4.774 4.740 -0.000 0.000 0.222 23 N C 1.611 177.130 175.510 0.015 0.000 1.133 23 N CA 0.111 53.185 53.050 0.040 0.000 0.854 23 N CB 0.044 38.562 38.487 0.052 0.000 1.041 23 N HN 0.350 nan 8.380 nan 0.000 0.510 24 I N 1.029 121.607 120.570 0.013 0.000 2.264 24 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 24 I C 2.082 178.205 176.117 0.011 0.000 1.111 24 I CA 1.307 62.609 61.300 0.004 0.000 1.382 24 I CB -0.152 37.847 38.000 -0.002 0.000 1.060 24 I HN 0.129 nan 8.210 nan 0.000 0.418 25 G N -0.937 107.866 108.800 0.005 0.000 2.459 25 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.217 25 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.217 25 G C 1.498 176.405 174.900 0.011 0.000 1.183 25 G CA 0.960 46.067 45.100 0.011 0.000 0.776 25 G HN 0.417 nan 8.290 nan 0.000 0.552 26 Q N -0.014 119.786 119.800 0.001 0.000 2.167 26 Q HA 0.093 4.432 4.340 -0.000 0.000 0.202 26 Q C 2.841 178.841 176.000 -0.001 0.000 0.970 26 Q CA 0.995 56.797 55.803 -0.002 0.000 0.855 26 Q CB -0.199 28.537 28.738 -0.003 0.000 0.911 26 Q HN 0.736 nan 8.270 nan 0.000 0.438 27 I N 0.590 121.163 120.570 0.005 0.000 2.202 27 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 27 I C 2.225 178.349 176.117 0.010 0.000 1.091 27 I CA 1.665 62.968 61.300 0.004 0.000 1.368 27 I CB -0.275 37.727 38.000 0.002 0.000 1.058 27 I HN 0.390 nan 8.210 nan 0.000 0.410 28 I N -2.226 118.365 120.570 0.035 0.000 3.684 28 I HA -0.025 4.145 4.170 -0.000 0.000 0.304 28 I C 2.329 178.456 176.117 0.016 0.000 1.278 28 I CA 0.341 61.693 61.300 0.086 0.000 1.272 28 I CB -0.266 37.852 38.000 0.197 0.000 1.029 28 I HN -0.107 nan 8.210 nan 0.000 0.458 29 K N 2.123 122.514 120.400 -0.015 0.000 2.209 29 K HA -0.177 4.142 4.320 -0.000 0.000 0.204 29 K C 2.111 178.631 176.600 -0.134 0.000 1.048 29 K CA 1.810 58.062 56.287 -0.058 0.000 0.940 29 K CB -0.607 31.873 32.500 -0.033 0.000 0.729 29 K HN 0.670 nan 8.250 nan 0.000 0.451 30 K N -0.653 119.675 120.400 -0.119 0.000 2.211 30 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 30 K C 2.008 178.457 176.600 -0.253 0.000 1.047 30 K CA 1.605 57.810 56.287 -0.137 0.000 0.935 30 K CB -0.592 31.858 32.500 -0.084 0.000 0.728 30 K HN 0.444 nan 8.250 nan 0.000 0.452 31 G N 0.450 108.978 108.800 -0.453 0.000 2.650 31 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 31 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 31 G C 0.447 174.743 174.900 -1.007 0.000 1.136 31 G CA 0.456 44.995 45.100 -0.935 0.000 0.789 31 G HN 0.561 nan 8.290 nan 0.000 0.536 32 N N -1.390 116.946 118.700 -0.606 0.000 2.741 32 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 32 N C -0.536 174.823 175.510 -0.252 0.000 1.115 32 N CA 0.210 53.062 53.050 -0.331 0.000 0.724 32 N CB -2.013 36.344 38.487 -0.216 0.000 1.090 32 N HN 0.155 nan 8.380 nan 0.000 0.558 33 F N 0.538 120.489 119.950 0.002 0.000 2.484 33 F HA 0.225 4.752 4.527 -0.000 0.000 0.360 33 F C 1.880 177.684 175.800 0.006 0.000 1.101 33 F CA -0.179 57.825 58.000 0.006 0.000 1.251 33 F CB 0.653 39.657 39.000 0.007 0.000 1.132 33 F HN 0.009 nan 8.300 nan 0.000 0.570 34 K N 1.163 121.680 120.400 0.196 0.000 2.276 34 K HA 0.146 4.465 4.320 -0.000 0.000 0.198 34 K C 0.377 177.035 176.600 0.096 0.000 1.052 34 K CA 0.172 56.523 56.287 0.108 0.000 0.984 34 K CB 0.611 33.154 32.500 0.072 0.000 0.836 34 K HN 0.479 nan 8.250 nan 0.000 0.490 35 R N 1.230 121.792 120.500 0.103 0.000 2.518 35 R HA 0.206 4.546 4.340 -0.000 0.000 0.287 35 R C -1.545 174.777 176.300 0.036 0.000 1.135 35 R CA -0.531 55.606 56.100 0.062 0.000 0.967 35 R CB 1.520 31.847 30.300 0.046 0.000 1.212 35 R HN -0.008 nan 8.270 nan 0.000 0.422 36 V N 0.090 120.018 119.914 0.022 0.000 3.046 36 V HA 0.776 4.896 4.120 -0.000 0.000 0.316 36 V C -0.626 175.472 176.094 0.007 0.000 1.104 36 V CA -0.667 61.624 62.300 -0.015 0.000 1.006 36 V CB 2.239 34.036 31.823 -0.043 0.000 1.058 36 V HN 0.641 nan 8.190 nan 0.000 0.440 37 S N 2.631 118.344 115.700 0.022 0.000 2.482 37 S HA 0.765 5.234 4.470 -0.000 0.000 0.303 37 S C -0.626 173.992 174.600 0.031 0.000 1.091 37 S CA -0.603 57.610 58.200 0.022 0.000 1.057 37 S CB 1.208 64.469 63.200 0.101 0.000 1.031 37 S HN 0.716 nan 8.310 nan 0.000 0.485 38 L N 3.437 124.618 121.223 -0.069 0.000 2.296 38 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 38 L C -1.418 175.325 176.870 -0.213 0.000 1.023 38 L CA -0.683 54.114 54.840 -0.072 0.000 0.812 38 L CB 0.579 42.670 42.059 0.052 0.000 1.223 38 L HN 0.625 nan 8.230 nan 0.000 0.421 39 Y N 2.752 122.997 120.300 -0.093 0.000 2.328 39 Y HA 0.480 5.029 4.550 -0.001 0.000 0.333 39 Y C -0.434 175.404 175.900 -0.103 0.000 0.958 39 Y CA -0.405 57.693 58.100 -0.003 0.000 1.167 39 Y CB 1.332 39.800 38.460 0.015 0.000 1.151 39 Y HN 0.304 nan 8.280 nan 0.000 0.470 40 F N 1.343 121.402 119.950 0.181 0.000 2.443 40 F HA 0.612 5.138 4.527 -0.001 0.000 0.335 40 F C 1.012 176.901 175.800 0.148 0.000 1.104 40 F CA -1.029 57.074 58.000 0.172 0.000 1.013 40 F CB 1.452 40.569 39.000 0.195 0.000 1.136 40 F HN 0.581 nan 8.300 nan 0.000 0.470 41 G N 1.651 110.631 108.800 0.300 0.000 2.594 41 G HA2 0.153 4.113 3.960 -0.000 0.000 0.243 41 G HA3 0.153 4.113 3.960 -0.000 0.000 0.243 41 G C -0.465 174.562 174.900 0.211 0.000 1.229 41 G CA -0.617 44.608 45.100 0.209 0.000 0.843 41 G HN 0.680 nan 8.290 nan 0.000 0.578 42 E N -0.225 120.063 120.200 0.147 0.000 2.465 42 E HA 0.308 4.658 4.350 -0.000 0.000 0.260 42 E C 1.327 177.992 176.600 0.109 0.000 0.980 42 E CA 1.146 57.615 56.400 0.115 0.000 0.927 42 E CB 0.461 30.213 29.700 0.087 0.000 0.934 42 E HN 0.920 nan 8.360 nan 0.000 0.459 43 G N 3.469 112.321 108.800 0.087 0.000 2.234 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 43 G C 0.857 175.787 174.900 0.049 0.000 0.987 43 G CA 0.253 45.385 45.100 0.055 0.000 0.625 43 G HN 0.509 nan 8.290 nan 0.000 0.532 44 I N -0.099 120.553 120.570 0.136 0.000 2.353 44 I HA 0.007 4.177 4.170 -0.000 0.000 0.248 44 I C 2.201 178.380 176.117 0.104 0.000 1.119 44 I CA 1.445 62.864 61.300 0.198 0.000 1.417 44 I CB -1.327 36.916 38.000 0.404 0.000 1.078 44 I HN 0.382 nan 8.210 nan 0.000 0.421 45 Y N 2.337 122.544 120.300 -0.154 0.000 2.181 45 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 45 Y C 2.633 178.348 175.900 -0.309 0.000 1.146 45 Y CA 2.133 59.899 58.100 -0.556 0.000 1.164 45 Y CB -0.061 37.963 38.460 -0.725 0.000 0.982 45 Y HN 0.126 nan 8.280 nan 0.000 0.515 46 E N 0.383 120.539 120.200 -0.074 0.000 2.171 46 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 46 E C 1.882 178.322 176.600 -0.267 0.000 0.997 46 E CA 1.905 58.242 56.400 -0.104 0.000 0.810 46 E CB -0.470 29.196 29.700 -0.056 0.000 0.738 46 E HN 0.629 nan 8.360 nan 0.000 0.467 47 L N -1.679 119.299 121.223 -0.409 0.000 2.102 47 L HA 0.029 4.368 4.340 -0.000 0.000 0.202 47 L C 1.199 177.575 176.870 -0.824 0.000 1.076 47 L CA 0.758 55.140 54.840 -0.764 0.000 0.761 47 L CB -0.095 41.202 42.059 -1.270 0.000 0.921 47 L HN 0.094 nan 8.230 nan 0.000 0.444 48 F N -1.526 118.350 119.950 -0.122 0.000 2.798 48 F HA 0.334 4.861 4.527 -0.000 0.000 0.328 48 F C 1.964 177.649 175.800 -0.193 0.000 1.098 48 F CA -0.104 57.850 58.000 -0.077 0.000 1.172 48 F CB -0.773 38.256 39.000 0.048 0.000 1.072 48 F HN -0.152 nan 8.300 nan 0.000 0.555 49 G N 0.719 109.200 108.800 -0.531 0.000 2.459 49 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 49 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 49 G C 1.578 176.105 174.900 -0.621 0.000 1.183 49 G CA 0.984 45.373 45.100 -1.185 0.000 0.776 49 G HN 0.312 nan 8.290 nan 0.000 0.552 50 E N 0.002 119.882 120.200 -0.534 0.000 2.058 50 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 50 E C 2.795 179.364 176.600 -0.052 0.000 0.997 50 E CA 1.603 57.907 56.400 -0.160 0.000 0.801 50 E CB -0.522 29.124 29.700 -0.090 0.000 0.746 50 E HN 0.343 nan 8.360 nan 0.000 0.450 51 T N 1.914 116.463 114.554 -0.009 0.000 2.720 51 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 51 T C 2.065 176.774 174.700 0.014 0.000 1.037 51 T CA 1.026 63.150 62.100 0.040 0.000 1.144 51 T CB -0.228 68.789 68.868 0.249 0.000 0.864 51 T HN 0.121 nan 8.240 nan 0.000 0.444 52 I N 0.685 121.303 120.570 0.081 0.000 2.226 52 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 52 I C 2.746 178.915 176.117 0.086 0.000 1.100 52 I CA 1.375 62.739 61.300 0.107 0.000 1.374 52 I CB -0.374 37.756 38.000 0.217 0.000 1.057 52 I HN 0.325 nan 8.210 nan 0.000 0.413 53 E N 0.439 120.701 120.200 0.104 0.000 2.051 53 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 53 E C 2.422 179.045 176.600 0.039 0.000 0.991 53 E CA 1.311 57.772 56.400 0.102 0.000 0.799 53 E CB 0.032 29.814 29.700 0.136 0.000 0.748 53 E HN 0.171 nan 8.360 nan 0.000 0.449 54 K N 0.265 120.666 120.400 0.002 0.000 2.032 54 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 54 K C 2.359 178.924 176.600 -0.057 0.000 1.048 54 K CA 1.318 57.583 56.287 -0.037 0.000 0.927 54 K CB -0.748 31.704 32.500 -0.079 0.000 0.712 54 K HN 0.150 nan 8.250 nan 0.000 0.441 55 S N -0.086 115.565 115.700 -0.082 0.000 2.370 55 S HA -0.082 4.387 4.470 -0.000 0.000 0.226 55 S C 1.875 176.456 174.600 -0.032 0.000 1.033 55 S CA 1.735 59.882 58.200 -0.089 0.000 1.011 55 S CB -0.341 62.800 63.200 -0.098 0.000 0.852 55 S HN 0.449 nan 8.310 nan 0.000 0.457 56 I N 0.841 121.411 120.570 0.001 0.000 2.233 56 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 56 I C 2.567 178.697 176.117 0.020 0.000 1.093 56 I CA 1.113 62.427 61.300 0.023 0.000 1.380 56 I CB -0.286 37.740 38.000 0.044 0.000 1.067 56 I HN 0.251 nan 8.210 nan 0.000 0.413 57 K N 0.748 121.158 120.400 0.017 0.000 2.097 57 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 57 K C 2.128 178.730 176.600 0.003 0.000 1.049 57 K CA 1.830 58.126 56.287 0.015 0.000 0.933 57 K CB -0.213 32.296 32.500 0.015 0.000 0.717 57 K HN 0.380 nan 8.250 nan 0.000 0.442 58 S N -0.042 115.651 115.700 -0.011 0.000 2.555 58 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 58 S C 1.517 176.109 174.600 -0.012 0.000 0.978 58 S CA 0.553 58.743 58.200 -0.018 0.000 0.934 58 S CB 0.235 63.413 63.200 -0.037 0.000 0.766 58 S HN -0.028 nan 8.310 nan 0.000 0.533 59 S N 1.934 117.632 115.700 -0.004 0.000 2.597 59 S HA 0.290 4.759 4.470 -0.000 0.000 0.224 59 S C 0.007 174.612 174.600 0.008 0.000 0.955 59 S CA -0.383 57.817 58.200 0.000 0.000 0.933 59 S CB -0.429 62.774 63.200 0.005 0.000 0.788 59 S HN 0.558 nan 8.310 nan 0.000 0.488 60 N N 1.029 119.735 118.700 0.010 0.000 2.776 60 N HA -0.133 4.606 4.740 -0.000 0.000 0.249 60 N C -1.005 174.520 175.510 0.025 0.000 1.111 60 N CA 0.550 53.608 53.050 0.014 0.000 0.711 60 N CB -1.527 36.965 38.487 0.008 0.000 1.065 60 N HN 0.469 nan 8.380 nan 0.000 0.556 61 I N 0.303 120.894 120.570 0.035 0.000 2.404 61 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 61 I C 0.482 176.626 176.117 0.046 0.000 0.992 61 I CA -0.862 60.470 61.300 0.054 0.000 1.149 61 I CB 1.409 39.457 38.000 0.079 0.000 1.315 61 I HN -0.121 nan 8.210 nan 0.000 0.446 62 E N 6.298 126.526 120.200 0.046 0.000 2.354 62 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 62 E C -0.463 176.160 176.600 0.038 0.000 1.036 62 E CA -0.183 56.239 56.400 0.037 0.000 0.876 62 E CB 1.716 31.435 29.700 0.032 0.000 1.009 62 E HN 0.429 nan 8.360 nan 0.000 0.416 63 I N 2.436 123.025 120.570 0.033 0.000 2.354 63 I HA 0.044 4.213 4.170 -0.000 0.000 0.286 63 I C 1.325 177.452 176.117 0.017 0.000 1.007 63 I CA -0.338 60.980 61.300 0.030 0.000 1.167 63 I CB 1.400 39.426 38.000 0.043 0.000 1.320 63 I HN 0.449 nan 8.210 nan 0.000 0.458 64 E N 5.742 125.948 120.200 0.011 0.000 2.072 64 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 64 E C 0.213 176.805 176.600 -0.013 0.000 0.982 64 E CA 0.909 57.312 56.400 0.004 0.000 0.803 64 E CB 0.403 30.110 29.700 0.010 0.000 0.755 64 E HN 0.713 nan 8.360 nan 0.000 0.453 65 A N -0.943 121.857 122.820 -0.033 0.000 2.605 65 A HA 0.594 4.913 4.320 -0.000 0.000 0.294 65 A C -1.672 175.845 177.584 -0.112 0.000 1.062 65 A CA -0.587 51.404 52.037 -0.076 0.000 0.682 65 A CB 1.757 20.698 19.000 -0.099 0.000 1.278 65 A HN -0.013 nan 8.150 nan 0.000 0.410 66 V N 2.507 122.351 119.914 -0.117 0.000 2.483 66 V HA 0.615 4.735 4.120 -0.000 0.000 0.297 66 V C -0.643 175.355 176.094 -0.161 0.000 1.027 66 V CA -0.483 61.768 62.300 -0.083 0.000 0.855 66 V CB 1.430 33.239 31.823 -0.024 0.000 0.995 66 V HN 0.922 nan 8.190 nan 0.000 0.424 67 E N 1.955 122.025 120.200 -0.216 0.000 2.410 67 E HA 0.613 4.963 4.350 -0.000 0.000 0.269 67 E C -0.976 175.641 176.600 0.030 0.000 0.937 67 E CA -0.764 55.532 56.400 -0.173 0.000 0.793 67 E CB 2.427 31.932 29.700 -0.324 0.000 1.314 67 E HN 0.516 nan 8.360 nan 0.000 0.447 68 T N 0.532 115.133 114.554 0.078 0.000 2.823 68 T HA 0.392 4.742 4.350 -0.000 0.000 0.279 68 T C -0.198 174.613 174.700 0.185 0.000 0.998 68 T CA -0.586 61.606 62.100 0.153 0.000 0.994 68 T CB 1.308 70.229 68.868 0.089 0.000 0.960 68 T HN 0.108 nan 8.240 nan 0.000 0.448 69 V N 4.284 124.321 119.914 0.205 0.000 2.383 69 V HA 0.308 4.427 4.120 -0.000 0.000 0.275 69 V C 0.932 177.091 176.094 0.108 0.000 1.036 69 V CA -0.342 62.053 62.300 0.159 0.000 0.889 69 V CB 1.185 33.094 31.823 0.144 0.000 0.985 69 V HN 0.851 nan 8.190 nan 0.000 0.459 70 K N 3.249 123.697 120.400 0.080 0.000 2.355 70 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 70 K C 0.135 176.764 176.600 0.047 0.000 1.039 70 K CA 0.133 56.457 56.287 0.062 0.000 1.075 70 K CB 0.400 32.932 32.500 0.053 0.000 0.870 70 K HN 0.942 nan 8.250 nan 0.000 0.540 71 N N -0.835 117.887 118.700 0.037 0.000 3.413 71 N HA 0.031 4.770 4.740 -0.000 0.000 0.273 71 N C -0.628 174.884 175.510 0.004 0.000 1.458 71 N CA -0.831 52.233 53.050 0.024 0.000 0.860 71 N CB 0.136 38.636 38.487 0.023 0.000 1.556 71 N HN -0.072 nan 8.380 nan 0.000 0.475 72 I N -4.309 116.258 120.570 -0.004 0.000 3.707 72 I HA 0.463 4.633 4.170 -0.000 0.000 0.330 72 I C -0.494 175.607 176.117 -0.028 0.000 1.572 72 I CA -0.346 60.936 61.300 -0.030 0.000 1.104 72 I CB 0.040 38.019 38.000 -0.035 0.000 1.240 72 I HN 0.393 nan 8.210 nan 0.000 0.475 73 D N 1.475 121.871 120.400 -0.007 0.000 2.371 73 D HA 0.009 4.648 4.640 -0.000 0.000 0.256 73 D C 0.921 177.238 176.300 0.029 0.000 1.193 73 D CA -0.102 53.911 54.000 0.022 0.000 0.881 73 D CB 0.678 41.496 40.800 0.030 0.000 1.143 73 D HN 0.303 nan 8.370 nan 0.000 0.473 74 F N 3.597 123.497 119.950 -0.083 0.000 2.120 74 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 74 F C 1.517 177.311 175.800 -0.009 0.000 1.095 74 F CA 1.777 59.722 58.000 -0.090 0.000 1.249 74 F CB 0.145 39.084 39.000 -0.102 0.000 0.995 74 F HN 0.392 nan 8.300 nan 0.000 0.480 75 D N 0.035 120.533 120.400 0.164 0.000 2.117 75 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 75 D C 2.238 178.529 176.300 -0.015 0.000 0.982 75 D CA 1.240 55.296 54.000 0.093 0.000 0.828 75 D CB -0.517 40.363 40.800 0.132 0.000 0.967 75 D HN 0.332 nan 8.370 nan 0.000 0.464 76 E N 0.493 120.687 120.200 -0.011 0.000 2.106 76 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 76 E C 2.325 178.892 176.600 -0.055 0.000 0.984 76 E CA 0.214 56.605 56.400 -0.015 0.000 0.806 76 E CB -0.098 29.602 29.700 0.001 0.000 0.750 76 E HN 0.348 nan 8.360 nan 0.000 0.458 77 I N -0.009 120.493 120.570 -0.113 0.000 2.179 77 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 77 I C 2.463 178.475 176.117 -0.176 0.000 1.088 77 I CA 1.224 62.433 61.300 -0.152 0.000 1.357 77 I CB -0.494 37.398 38.000 -0.180 0.000 1.051 77 I HN 0.123 nan 8.210 nan 0.000 0.409 78 G N 0.065 108.720 108.800 -0.242 0.000 2.418 78 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 78 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 78 G C 1.655 176.585 174.900 0.051 0.000 1.158 78 G CA 1.348 46.371 45.100 -0.128 0.000 0.771 78 G HN 0.270 nan 8.290 nan 0.000 0.545 79 T N 1.509 116.080 114.554 0.027 0.000 2.708 79 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 79 T C 2.362 177.093 174.700 0.051 0.000 1.037 79 T CA 1.449 63.593 62.100 0.073 0.000 1.146 79 T CB -0.277 68.617 68.868 0.043 0.000 0.865 79 T HN 0.218 nan 8.240 nan 0.000 0.435 80 N N 1.296 119.991 118.700 -0.008 0.000 2.244 80 N HA 0.078 4.818 4.740 -0.000 0.000 0.183 80 N C 1.987 177.445 175.510 -0.086 0.000 1.016 80 N CA 1.016 54.056 53.050 -0.017 0.000 0.866 80 N CB -0.578 37.899 38.487 -0.017 0.000 0.980 80 N HN 0.419 nan 8.380 nan 0.000 0.430 81 A N 0.272 122.973 122.820 -0.197 0.000 1.883 81 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 81 A C 1.536 178.854 177.584 -0.443 0.000 1.186 81 A CA 1.122 52.913 52.037 -0.408 0.000 0.624 81 A CB -0.855 17.763 19.000 -0.636 0.000 0.822 81 A HN 0.231 nan 8.150 nan 0.000 0.444 82 F N -0.283 119.631 119.950 -0.061 0.000 2.811 82 F HA 0.144 4.670 4.527 -0.001 0.000 0.301 82 F C 1.966 177.753 175.800 -0.021 0.000 1.151 82 F CA 0.737 58.711 58.000 -0.044 0.000 1.412 82 F CB 0.093 39.066 39.000 -0.045 0.000 1.113 82 F HN 0.147 nan 8.300 nan 0.000 0.579 83 K N 0.031 120.477 120.400 0.077 0.000 2.379 83 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 83 K C 0.557 177.189 176.600 0.052 0.000 1.031 83 K CA 0.045 56.374 56.287 0.069 0.000 1.037 83 K CB 0.290 32.828 32.500 0.064 0.000 0.824 83 K HN 0.171 nan 8.250 nan 0.000 0.516 84 I N 3.815 124.398 120.570 0.021 0.000 2.668 84 I HA -0.015 4.155 4.170 -0.000 0.000 0.285 84 I C -2.130 174.004 176.117 0.029 0.000 1.168 84 I CA -1.792 59.528 61.300 0.033 0.000 1.424 84 I CB 0.142 38.133 38.000 -0.013 0.000 1.377 84 I HN -0.149 nan 8.210 nan 0.000 0.560 85 P HA 0.001 nan 4.420 nan 0.000 0.266 85 P C 0.341 177.655 177.300 0.024 0.000 1.195 85 P CA -0.117 63.001 63.100 0.030 0.000 0.768 85 P CB 0.840 32.556 31.700 0.027 0.000 0.838 86 A N 3.344 126.179 122.820 0.025 0.000 2.125 86 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 86 A C 1.565 179.161 177.584 0.019 0.000 1.156 86 A CA 1.214 53.264 52.037 0.021 0.000 0.671 86 A CB -0.727 18.287 19.000 0.024 0.000 0.794 86 A HN 0.652 nan 8.150 nan 0.000 0.459 87 E N 0.055 120.268 120.200 0.021 0.000 2.489 87 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 87 E C 0.013 176.627 176.600 0.024 0.000 1.057 87 E CA 0.041 56.455 56.400 0.022 0.000 0.866 87 E CB -0.771 28.942 29.700 0.022 0.000 0.916 87 E HN 0.233 nan 8.360 nan 0.000 0.500 88 V N 2.883 122.809 119.914 0.021 0.000 2.572 88 V HA -0.027 4.093 4.120 -0.000 0.000 0.291 88 V C 0.683 176.783 176.094 0.011 0.000 1.039 88 V CA 0.290 62.601 62.300 0.017 0.000 1.055 88 V CB 1.149 32.984 31.823 0.021 0.000 0.969 88 V HN 0.006 nan 8.190 nan 0.000 0.482 89 D N 2.553 122.959 120.400 0.012 0.000 2.301 89 D HA 0.401 5.041 4.640 -0.000 0.000 0.206 89 D C 0.473 176.732 176.300 -0.069 0.000 0.979 89 D CA 1.171 55.188 54.000 0.029 0.000 0.874 89 D CB 0.647 41.517 40.800 0.117 0.000 0.968 89 D HN 0.738 nan 8.370 nan 0.000 0.510 90 A N -0.290 122.432 122.820 -0.162 0.000 2.594 90 A HA 0.541 4.861 4.320 -0.000 0.000 0.296 90 A C -2.018 175.457 177.584 -0.181 0.000 1.056 90 A CA -0.609 51.222 52.037 -0.343 0.000 0.693 90 A CB 0.854 19.212 19.000 -1.070 0.000 1.278 90 A HN -0.021 nan 8.150 nan 0.000 0.408 91 L N 1.776 122.942 121.223 -0.096 0.000 2.322 91 L HA 0.651 4.990 4.340 -0.000 0.000 0.281 91 L C -0.383 176.532 176.870 0.075 0.000 1.014 91 L CA -0.203 54.680 54.840 0.071 0.000 0.815 91 L CB 1.334 43.464 42.059 0.118 0.000 1.247 91 L HN 0.603 nan 8.230 nan 0.000 0.421 92 I N 2.233 122.844 120.570 0.070 0.000 2.389 92 I HA 0.515 4.684 4.170 -0.000 0.000 0.288 92 I C 0.442 176.589 176.117 0.050 0.000 0.999 92 I CA -0.534 60.742 61.300 -0.039 0.000 1.129 92 I CB 1.883 39.816 38.000 -0.112 0.000 1.288 92 I HN 0.679 nan 8.210 nan 0.000 0.444 93 G N 7.079 115.920 108.800 0.069 0.000 2.384 93 G HA2 0.696 4.656 3.960 -0.000 0.000 0.316 93 G HA3 0.696 4.656 3.960 -0.000 0.000 0.316 93 G C -0.878 173.991 174.900 -0.053 0.000 1.160 93 G CA -0.270 44.912 45.100 0.137 0.000 0.936 93 G HN 0.427 nan 8.290 nan 0.000 0.455 94 I N 2.366 122.840 120.570 -0.161 0.000 2.411 94 I HA 0.788 4.957 4.170 -0.000 0.000 0.284 94 I C 0.598 176.718 176.117 0.005 0.000 1.012 94 I CA -0.085 61.118 61.300 -0.161 0.000 1.119 94 I CB 1.605 39.387 38.000 -0.364 0.000 1.261 94 I HN 0.836 nan 8.210 nan 0.000 0.448 95 G N 3.159 111.977 108.800 0.030 0.000 2.351 95 G HA2 0.457 4.417 3.960 -0.000 0.000 0.279 95 G HA3 0.457 4.417 3.960 -0.000 0.000 0.279 95 G C -0.437 174.454 174.900 -0.015 0.000 1.297 95 G CA -0.268 44.870 45.100 0.064 0.000 0.886 95 G HN 0.760 nan 8.290 nan 0.000 0.493 96 G N -0.908 107.866 108.800 -0.044 0.000 2.631 96 G HA2 0.506 4.466 3.960 -0.000 0.000 0.271 96 G HA3 0.506 4.466 3.960 -0.000 0.000 0.271 96 G C 1.488 176.326 174.900 -0.102 0.000 1.302 96 G CA 0.645 45.644 45.100 -0.168 0.000 1.002 96 G HN 1.704 nan 8.290 nan 0.000 0.519 97 G N -0.684 108.028 108.800 -0.148 0.000 2.442 97 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.219 97 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.219 97 G C 1.715 176.610 174.900 -0.008 0.000 1.141 97 G CA 1.196 46.272 45.100 -0.041 0.000 0.763 97 G HN 0.576 nan 8.290 nan 0.000 0.554 98 K N 0.393 120.784 120.400 -0.015 0.000 2.062 98 K HA 0.170 4.490 4.320 -0.000 0.000 0.205 98 K C 2.989 179.592 176.600 0.006 0.000 1.051 98 K CA 0.844 57.132 56.287 0.001 0.000 0.941 98 K CB -0.197 32.314 32.500 0.018 0.000 0.719 98 K HN 0.246 nan 8.250 nan 0.000 0.440 99 A N 1.676 124.509 122.820 0.021 0.000 1.877 99 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 99 A C 2.071 179.682 177.584 0.044 0.000 1.186 99 A CA 1.320 53.383 52.037 0.043 0.000 0.620 99 A CB -0.525 18.517 19.000 0.070 0.000 0.822 99 A HN 0.104 nan 8.150 nan 0.000 0.443 100 I N 0.458 121.067 120.570 0.065 0.000 2.179 100 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 100 I C 1.831 177.975 176.117 0.044 0.000 1.088 100 I CA 1.748 63.132 61.300 0.140 0.000 1.357 100 I CB -1.492 36.615 38.000 0.180 0.000 1.051 100 I HN 0.281 nan 8.210 nan 0.000 0.409 101 D N 0.765 121.167 120.400 0.003 0.000 2.178 101 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 101 D C 2.223 178.466 176.300 -0.094 0.000 0.980 101 D CA 1.328 55.295 54.000 -0.053 0.000 0.842 101 D CB 0.082 40.852 40.800 -0.049 0.000 0.948 101 D HN 0.313 nan 8.370 nan 0.000 0.472 102 A N 0.178 122.947 122.820 -0.085 0.000 1.872 102 A HA -0.095 4.224 4.320 -0.000 0.000 0.214 102 A C 2.468 179.942 177.584 -0.183 0.000 1.187 102 A CA 1.021 52.997 52.037 -0.102 0.000 0.614 102 A CB -0.564 18.392 19.000 -0.073 0.000 0.826 102 A HN 0.144 nan 8.150 nan 0.000 0.442 103 V N 0.233 120.002 119.914 -0.243 0.000 2.453 103 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 103 V C 2.488 178.161 176.094 -0.702 0.000 1.048 103 V CA 2.195 64.257 62.300 -0.397 0.000 1.049 103 V CB -0.639 31.091 31.823 -0.156 0.000 0.672 103 V HN 0.694 nan 8.190 nan 0.000 0.457 104 K N -0.646 119.184 120.400 -0.950 0.000 2.063 104 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 104 K C 1.208 177.522 176.600 -0.478 0.000 1.048 104 K CA 1.239 56.823 56.287 -1.171 0.000 0.928 104 K CB -0.217 31.872 32.500 -0.685 0.000 0.713 104 K HN 0.435 nan 8.250 nan 0.000 0.442 108 F N 2.052 121.783 119.950 -0.365 0.000 2.102 108 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 108 F C 1.683 177.269 175.800 -0.358 0.000 1.105 108 F CA 2.349 60.134 58.000 -0.358 0.000 1.239 108 F CB -0.294 38.404 39.000 -0.503 0.000 0.991 108 F HN 0.167 nan 8.300 nan 0.000 0.474 109 L N -0.139 120.725 121.223 -0.598 0.000 2.201 109 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 109 L C 1.880 178.453 176.870 -0.495 0.000 1.105 109 L CA 0.748 55.202 54.840 -0.644 0.000 0.775 109 L CB -0.466 41.257 42.059 -0.561 0.000 0.913 109 L HN 0.038 nan 8.230 nan 0.000 0.440 110 R N 0.076 120.325 120.500 -0.419 0.000 2.393 110 R HA 0.083 4.423 4.340 -0.000 0.000 0.244 110 R C 0.267 176.456 176.300 -0.185 0.000 0.920 110 R CA -0.173 55.751 56.100 -0.293 0.000 1.076 110 R CB -0.100 30.031 30.300 -0.281 0.000 1.119 110 R HN 0.131 nan 8.270 nan 0.000 0.524 111 K N 1.258 121.535 120.400 -0.204 0.000 3.257 111 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 111 K C -1.106 175.456 176.600 -0.064 0.000 0.984 111 K CA 0.372 56.587 56.287 -0.120 0.000 0.739 111 K CB -1.188 31.252 32.500 -0.100 0.000 1.351 111 K HN 0.167 nan 8.250 nan 0.000 0.463 112 L N 0.951 122.136 121.223 -0.064 0.000 2.334 112 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 112 L C -2.002 174.876 176.870 0.014 0.000 1.013 112 L CA -2.571 52.250 54.840 -0.031 0.000 0.816 112 L CB 1.563 43.586 42.059 -0.061 0.000 1.278 112 L HN 0.043 nan 8.230 nan 0.000 0.431 113 P HA 0.010 nan 4.420 nan 0.000 0.267 113 P C -1.196 176.129 177.300 0.041 0.000 1.200 113 P CA 0.170 63.301 63.100 0.052 0.000 0.772 113 P CB 0.308 32.050 31.700 0.071 0.000 0.855 114 F N 3.931 123.835 119.950 -0.078 0.000 2.518 114 F HA 0.468 4.995 4.527 -0.001 0.000 0.323 114 F C -1.275 174.494 175.800 -0.051 0.000 1.129 114 F CA -1.310 56.638 58.000 -0.087 0.000 0.920 114 F CB 0.963 39.932 39.000 -0.053 0.000 1.160 114 F HN 0.046 nan 8.300 nan 0.000 0.440 115 I N 4.852 124.981 120.570 -0.734 0.000 2.330 115 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 115 I C 0.065 175.555 176.117 -1.044 0.000 1.001 115 I CA -0.417 60.479 61.300 -0.674 0.000 1.193 115 I CB 0.991 38.806 38.000 -0.308 0.000 1.345 115 I HN 0.576 nan 8.210 nan 0.000 0.461 116 S N 6.167 121.351 115.700 -0.860 0.000 2.430 116 S HA 0.484 4.953 4.470 -0.000 0.000 0.289 116 S C -0.239 174.226 174.600 -0.225 0.000 1.143 116 S CA -0.382 57.511 58.200 -0.511 0.000 1.067 116 S CB 0.315 63.416 63.200 -0.165 0.000 0.964 116 S HN 0.348 nan 8.310 nan 0.000 0.485 117 V N 8.685 128.491 119.914 -0.181 0.000 2.313 117 V HA 0.380 4.500 4.120 -0.000 0.000 0.262 117 V C -2.285 173.716 176.094 -0.155 0.000 1.011 117 V CA -1.588 60.612 62.300 -0.165 0.000 0.858 117 V CB 0.777 32.499 31.823 -0.169 0.000 1.104 117 V HN 0.699 nan 8.190 nan 0.000 0.456 118 P HA 0.246 nan 4.420 nan 0.000 0.280 118 P C 0.725 177.886 177.300 -0.231 0.000 1.244 118 P CA -0.017 62.950 63.100 -0.221 0.000 0.784 118 P CB 1.552 33.009 31.700 -0.405 0.000 0.913 119 T N -1.849 112.612 114.554 -0.155 0.000 3.069 119 T HA 0.204 4.553 4.350 -0.000 0.000 0.252 119 T C 0.660 175.296 174.700 -0.107 0.000 1.053 119 T CA -0.027 62.011 62.100 -0.103 0.000 0.964 119 T CB -0.326 68.570 68.868 0.047 0.000 1.005 119 T HN 0.575 nan 8.240 nan 0.000 0.532 120 S N 0.672 116.257 115.700 -0.192 0.000 2.625 120 S HA 0.584 5.054 4.470 -0.000 0.000 0.271 120 S C -0.592 173.867 174.600 -0.235 0.000 1.161 120 S CA -0.478 57.605 58.200 -0.195 0.000 0.820 120 S CB 1.579 64.582 63.200 -0.329 0.000 1.137 120 S HN 0.399 nan 8.310 nan 0.000 0.470 121 T N -1.021 113.454 114.554 -0.131 0.000 3.466 121 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 121 T C 0.916 175.662 174.700 0.077 0.000 1.640 121 T CA 0.033 62.097 62.100 -0.059 0.000 1.631 121 T CB -0.221 68.600 68.868 -0.079 0.000 0.928 121 T HN 0.895 nan 8.240 nan 0.000 0.688 122 S N 1.343 117.087 115.700 0.073 0.000 2.522 122 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 122 S C 0.672 175.397 174.600 0.208 0.000 0.986 122 S CA 0.236 58.551 58.200 0.193 0.000 0.929 122 S CB -0.665 62.677 63.200 0.237 0.000 0.769 122 S HN 0.929 nan 8.310 nan 0.000 0.529 123 N N -0.232 118.592 118.700 0.206 0.000 3.356 123 N HA 0.186 4.926 4.740 -0.000 0.000 0.246 123 N C -1.445 174.175 175.510 0.184 0.000 1.480 123 N CA -0.186 52.994 53.050 0.217 0.000 0.877 123 N CB -0.126 38.528 38.487 0.279 0.000 1.431 123 N HN -0.017 nan 8.380 nan 0.000 0.500 124 D N -1.878 118.551 120.400 0.047 0.000 2.325 124 D HA 0.205 4.844 4.640 -0.000 0.000 0.234 124 D C 1.398 177.529 176.300 -0.282 0.000 1.122 124 D CA 0.168 54.033 54.000 -0.225 0.000 0.850 124 D CB -0.664 40.018 40.800 -0.197 0.000 0.921 124 D HN 0.781 nan 8.370 nan 0.000 0.513 125 G N 0.872 109.618 108.800 -0.090 0.000 2.448 125 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 125 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 125 G C 1.136 176.014 174.900 -0.037 0.000 1.127 125 G CA 0.756 45.820 45.100 -0.061 0.000 0.766 125 G HN 0.488 nan 8.290 nan 0.000 0.552 126 F N 1.652 121.610 119.950 0.013 0.000 2.604 126 F HA 0.184 4.711 4.527 -0.001 0.000 0.298 126 F C 2.041 177.863 175.800 0.036 0.000 1.131 126 F CA 0.956 58.976 58.000 0.034 0.000 1.457 126 F CB -0.119 38.879 39.000 -0.004 0.000 1.095 126 F HN 0.150 nan 8.300 nan 0.000 0.574 127 S N -1.192 114.155 115.700 -0.589 0.000 2.666 127 S HA 0.278 4.748 4.470 -0.000 0.000 0.239 127 S C 0.548 175.028 174.600 -0.199 0.000 1.031 127 S CA 0.071 58.041 58.200 -0.382 0.000 1.015 127 S CB -0.746 62.094 63.200 -0.600 0.000 0.981 127 S HN 0.429 nan 8.310 nan 0.000 0.547 128 S N 1.506 117.101 115.700 -0.175 0.000 2.747 128 S HA 0.667 5.137 4.470 -0.000 0.000 0.300 128 S C -2.576 171.982 174.600 -0.070 0.000 1.121 128 S CA -1.362 56.765 58.200 -0.121 0.000 0.995 128 S CB 1.340 64.456 63.200 -0.140 0.000 1.113 128 S HN 0.070 nan 8.310 nan 0.000 0.547 129 P HA 0.184 nan 4.420 nan 0.000 0.257 129 P C 0.094 177.318 177.300 -0.128 0.000 1.281 129 P CA 0.073 63.123 63.100 -0.083 0.000 0.826 129 P CB -0.298 31.363 31.700 -0.064 0.000 1.237 130 V N -3.252 116.593 119.914 -0.116 0.000 2.715 130 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 130 V C -0.673 175.356 176.094 -0.108 0.000 1.054 130 V CA -1.615 60.610 62.300 -0.125 0.000 0.928 130 V CB 1.835 33.589 31.823 -0.116 0.000 1.007 130 V HN 0.019 nan 8.190 nan 0.000 0.437 131 A N 2.469 125.227 122.820 -0.103 0.000 2.350 131 A HA 0.823 5.143 4.320 -0.000 0.000 0.324 131 A C -0.078 177.428 177.584 -0.131 0.000 1.118 131 A CA -0.365 51.616 52.037 -0.093 0.000 0.783 131 A CB 1.760 20.739 19.000 -0.034 0.000 1.236 131 A HN 1.437 nan 8.150 nan 0.000 0.457 132 S N 2.278 117.902 115.700 -0.127 0.000 2.420 132 S HA 0.690 5.159 4.470 -0.000 0.000 0.313 132 S C -0.558 173.970 174.600 -0.119 0.000 1.079 132 S CA -0.415 57.706 58.200 -0.132 0.000 1.104 132 S CB -0.667 62.454 63.200 -0.131 0.000 0.969 132 S HN 0.544 nan 8.310 nan 0.000 0.471 133 L N 3.197 124.340 121.223 -0.133 0.000 2.303 133 L HA 0.640 4.980 4.340 -0.000 0.000 0.256 133 L C -1.212 175.611 176.870 -0.079 0.000 1.034 133 L CA -1.363 53.405 54.840 -0.119 0.000 0.832 133 L CB 1.275 43.224 42.059 -0.183 0.000 1.403 133 L HN 0.386 nan 8.230 nan 0.000 0.419 134 L N 2.196 123.392 121.223 -0.044 0.000 2.260 134 L HA 0.426 4.765 4.340 -0.000 0.000 0.289 134 L C -0.422 176.440 176.870 -0.013 0.000 1.057 134 L CA 0.435 55.261 54.840 -0.024 0.000 0.811 134 L CB 0.634 42.690 42.059 -0.004 0.000 1.184 134 L HN 0.287 nan 8.230 nan 0.000 0.429 135 I N 4.723 125.263 120.570 -0.050 0.000 2.420 135 I HA 0.290 4.460 4.170 -0.000 0.000 0.282 135 I C -0.206 175.872 176.117 -0.065 0.000 1.019 135 I CA -0.518 60.731 61.300 -0.084 0.000 1.130 135 I CB 0.782 38.685 38.000 -0.162 0.000 1.262 135 I HN 0.598 nan 8.210 nan 0.000 0.454 136 N N 5.025 123.702 118.700 -0.039 0.000 2.754 136 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 136 N C 0.898 176.398 175.510 -0.017 0.000 1.093 136 N CA 1.201 54.235 53.050 -0.026 0.000 0.699 136 N CB -0.995 37.468 38.487 -0.040 0.000 1.016 136 N HN 1.144 nan 8.380 nan 0.000 0.552 137 G N -1.165 107.629 108.800 -0.010 0.000 2.179 137 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 137 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 137 G C -0.040 174.851 174.900 -0.015 0.000 0.977 137 G CA 0.881 45.977 45.100 -0.006 0.000 0.641 137 G HN 0.500 nan 8.290 nan 0.000 0.533 138 K N 0.411 120.795 120.400 -0.027 0.000 2.274 138 K HA 0.476 4.796 4.320 -0.000 0.000 0.262 138 K C 0.421 176.994 176.600 -0.046 0.000 0.961 138 K CA -0.889 55.377 56.287 -0.036 0.000 0.833 138 K CB 1.700 34.176 32.500 -0.039 0.000 1.102 138 K HN 0.236 nan 8.250 nan 0.000 0.436 139 R N 1.868 122.344 120.500 -0.040 0.000 2.484 139 R HA 0.049 4.389 4.340 -0.000 0.000 0.293 139 R C -0.907 175.356 176.300 -0.062 0.000 1.023 139 R CA 0.815 56.890 56.100 -0.041 0.000 1.037 139 R CB 0.300 30.591 30.300 -0.015 0.000 0.951 139 R HN 0.550 nan 8.270 nan 0.000 0.418 140 T N 2.395 116.890 114.554 -0.098 0.000 2.993 140 T HA 0.196 4.546 4.350 -0.000 0.000 0.312 140 T C -1.084 173.499 174.700 -0.195 0.000 1.115 140 T CA -0.667 61.341 62.100 -0.153 0.000 1.027 140 T CB 1.917 70.700 68.868 -0.142 0.000 1.116 140 T HN 0.430 nan 8.240 nan 0.000 0.464 141 S N 2.143 117.666 115.700 -0.295 0.000 2.475 141 S HA 0.652 5.121 4.470 -0.000 0.000 0.281 141 S C 0.174 174.652 174.600 -0.204 0.000 1.198 141 S CA -0.707 57.332 58.200 -0.269 0.000 1.063 141 S CB 0.516 63.494 63.200 -0.371 0.000 0.972 141 S HN 0.697 nan 8.310 nan 0.000 0.486 142 V N 1.921 121.742 119.914 -0.154 0.000 2.962 142 V HA 0.753 4.873 4.120 -0.000 0.000 0.313 142 V C -3.074 172.964 176.094 -0.094 0.000 1.099 142 V CA -3.140 59.099 62.300 -0.102 0.000 0.971 142 V CB 1.477 33.256 31.823 -0.073 0.000 1.028 142 V HN 0.483 nan 8.190 nan 0.000 0.430 143 P HA 0.553 nan 4.420 nan 0.000 0.271 143 P C -0.120 176.883 177.300 -0.495 0.000 1.216 143 P CA 0.471 63.442 63.100 -0.215 0.000 0.771 143 P CB 1.244 32.856 31.700 -0.147 0.000 0.864 144 A N 3.552 126.006 122.820 -0.610 0.000 3.689 144 A HA 0.791 5.110 4.320 -0.000 0.000 0.174 144 A C -0.719 176.467 177.584 -0.664 0.000 0.741 144 A CA -0.128 51.290 52.037 -1.031 0.000 0.952 144 A CB 0.755 19.510 19.000 -0.409 0.000 1.740 144 A HN 0.498 nan 8.150 nan 0.000 0.770 145 K N -0.241 119.997 120.400 -0.270 0.000 2.498 145 K HA 0.580 4.899 4.320 -0.000 0.000 0.254 145 K C -1.337 175.269 176.600 0.010 0.000 0.933 145 K CA -0.355 55.909 56.287 -0.039 0.000 0.806 145 K CB 1.636 34.209 32.500 0.120 0.000 1.301 145 K HN 0.390 nan 8.250 nan 0.000 0.432 146 T N 4.296 118.872 114.554 0.036 0.000 2.940 146 T HA 0.138 4.488 4.350 -0.000 0.000 0.309 146 T C -2.326 172.450 174.700 0.127 0.000 1.056 146 T CA -0.500 61.634 62.100 0.057 0.000 1.137 146 T CB 0.468 69.361 68.868 0.041 0.000 0.976 146 T HN 0.459 nan 8.240 nan 0.000 0.547 147 P HA 0.162 nan 4.420 nan 0.000 0.269 147 P C -0.058 177.303 177.300 0.102 0.000 1.215 147 P CA -0.151 63.071 63.100 0.205 0.000 0.780 147 P CB 0.480 32.245 31.700 0.109 0.000 0.898 148 D N -0.384 120.069 120.400 0.088 0.000 2.305 148 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 148 D C 0.852 177.186 176.300 0.057 0.000 0.974 148 D CA 0.788 54.841 54.000 0.088 0.000 0.871 148 D CB 0.047 40.933 40.800 0.143 0.000 0.947 148 D HN 0.442 nan 8.370 nan 0.000 0.516 149 G N -0.044 108.752 108.800 -0.007 0.000 2.719 149 G HA2 0.618 4.578 3.960 -0.000 0.000 0.298 149 G HA3 0.618 4.578 3.960 -0.000 0.000 0.298 149 G C -1.392 173.462 174.900 -0.078 0.000 1.411 149 G CA -0.652 44.435 45.100 -0.022 0.000 0.991 149 G HN 0.028 nan 8.290 nan 0.000 0.509 150 I N 1.356 121.911 120.570 -0.026 0.000 2.478 150 I HA 0.405 4.574 4.170 -0.000 0.000 0.287 150 I C -0.760 175.349 176.117 -0.014 0.000 1.042 150 I CA -1.081 60.221 61.300 0.003 0.000 1.067 150 I CB 2.418 40.478 38.000 0.101 0.000 1.233 150 I HN 0.129 nan 8.210 nan 0.000 0.431 151 V N 7.039 126.918 119.914 -0.058 0.000 2.380 151 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 151 V C -0.289 175.733 176.094 -0.122 0.000 1.015 151 V CA -0.620 61.635 62.300 -0.075 0.000 0.834 151 V CB 1.887 33.661 31.823 -0.081 0.000 1.009 151 V HN 0.426 nan 8.190 nan 0.000 0.428 152 V N 3.329 123.170 119.914 -0.121 0.000 2.378 152 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 152 V C -0.328 175.678 176.094 -0.145 0.000 1.016 152 V CA -0.507 61.683 62.300 -0.183 0.000 0.840 152 V CB 1.875 33.562 31.823 -0.228 0.000 0.994 152 V HN 0.813 nan 8.190 nan 0.000 0.431 153 D N 4.546 124.844 120.400 -0.170 0.000 2.359 153 D HA 0.259 4.899 4.640 -0.000 0.000 0.230 153 D C 0.941 177.161 176.300 -0.135 0.000 1.118 153 D CA -0.429 53.483 54.000 -0.148 0.000 0.844 153 D CB 1.523 42.208 40.800 -0.191 0.000 1.059 153 D HN 0.277 nan 8.370 nan 0.000 0.493 154 I N 3.024 123.538 120.570 -0.093 0.000 2.493 154 I HA -0.193 3.976 4.170 -0.000 0.000 0.254 154 I C 1.594 177.679 176.117 -0.053 0.000 1.160 154 I CA 0.800 62.060 61.300 -0.066 0.000 1.445 154 I CB -0.469 37.508 38.000 -0.038 0.000 1.086 154 I HN 0.449 nan 8.210 nan 0.000 0.433 155 D N 0.736 121.100 120.400 -0.060 0.000 2.117 155 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 155 D C 2.413 178.693 176.300 -0.034 0.000 0.987 155 D CA 1.046 55.022 54.000 -0.041 0.000 0.829 155 D CB -0.010 40.761 40.800 -0.048 0.000 0.961 155 D HN 0.169 nan 8.370 nan 0.000 0.460 156 V N 1.951 121.812 119.914 -0.087 0.000 2.343 156 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 156 V C 2.477 178.557 176.094 -0.023 0.000 1.051 156 V CA 0.958 63.212 62.300 -0.077 0.000 1.036 156 V CB -0.238 31.411 31.823 -0.291 0.000 0.654 156 V HN 0.178 nan 8.190 nan 0.000 0.451 157 I N -0.049 120.484 120.570 -0.061 0.000 2.394 157 I HA -0.181 3.988 4.170 -0.000 0.000 0.251 157 I C 2.610 178.727 176.117 -0.001 0.000 1.136 157 I CA 1.258 62.534 61.300 -0.041 0.000 1.425 157 I CB -1.316 36.640 38.000 -0.074 0.000 1.079 157 I HN 0.246 nan 8.210 nan 0.000 0.425 158 K N 0.676 121.076 120.400 -0.000 0.000 2.113 158 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 158 K C 1.959 178.571 176.600 0.021 0.000 1.047 158 K CA 1.158 57.451 56.287 0.010 0.000 0.928 158 K CB -1.165 31.340 32.500 0.008 0.000 0.716 158 K HN 0.666 nan 8.250 nan 0.000 0.446 159 G N 0.480 109.304 108.800 0.040 0.000 3.042 159 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 159 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 159 G C 0.465 175.412 174.900 0.079 0.000 1.166 159 G CA 0.370 45.506 45.100 0.060 0.000 0.767 159 G HN 0.526 nan 8.290 nan 0.000 0.546 160 S N 0.583 116.333 115.700 0.083 0.000 2.603 160 S HA 0.537 5.007 4.470 -0.000 0.000 0.268 160 S C -2.681 171.982 174.600 0.106 0.000 1.317 160 S CA -1.276 57.008 58.200 0.140 0.000 1.012 160 S CB 1.632 64.939 63.200 0.178 0.000 0.926 160 S HN -0.065 nan 8.310 nan 0.000 0.539 161 P HA 0.181 nan 4.420 nan 0.000 0.271 161 P C 1.082 178.325 177.300 -0.096 0.000 1.216 161 P CA -0.338 62.751 63.100 -0.019 0.000 0.776 161 P CB 0.496 32.128 31.700 -0.114 0.000 0.881 162 E N 3.246 123.369 120.200 -0.129 0.000 2.160 162 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 162 E C 1.457 177.872 176.600 -0.309 0.000 0.991 162 E CA 1.650 57.910 56.400 -0.233 0.000 0.810 162 E CB -1.354 28.243 29.700 -0.172 0.000 0.742 162 E HN 0.713 nan 8.360 nan 0.000 0.466 163 K N -0.192 120.012 120.400 -0.327 0.000 2.152 163 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 163 K C 1.951 178.408 176.600 -0.238 0.000 1.048 163 K CA 1.770 57.811 56.287 -0.410 0.000 0.933 163 K CB -0.585 31.717 32.500 -0.330 0.000 0.721 163 K HN 0.365 nan 8.250 nan 0.000 0.447 164 F N 1.633 121.557 119.950 -0.043 0.000 2.367 164 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 164 F C 2.095 177.876 175.800 -0.031 0.000 1.094 164 F CA 0.069 58.065 58.000 -0.006 0.000 1.409 164 F CB -0.332 38.671 39.000 0.004 0.000 1.064 164 F HN -0.092 nan 8.300 nan 0.000 0.528 165 I N -1.556 119.030 120.570 0.026 0.000 2.286 165 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 165 I C 2.079 178.170 176.117 -0.043 0.000 1.104 165 I CA 1.204 62.470 61.300 -0.058 0.000 1.397 165 I CB -0.553 37.327 38.000 -0.200 0.000 1.072 165 I HN 0.021 nan 8.210 nan 0.000 0.417 166 Y N 0.250 120.543 120.300 -0.013 0.000 2.224 166 Y HA -0.229 4.321 4.550 -0.000 0.000 0.289 166 Y C 3.016 179.052 175.900 0.227 0.000 1.146 166 Y CA 1.478 59.619 58.100 0.068 0.000 1.182 166 Y CB -0.853 37.447 38.460 -0.267 0.000 0.983 166 Y HN 0.099 nan 8.280 nan 0.000 0.524 167 S N -0.308 115.561 115.700 0.282 0.000 2.368 167 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 167 S C 2.441 177.172 174.600 0.218 0.000 1.030 167 S CA 1.364 59.734 58.200 0.283 0.000 0.999 167 S CB -0.879 62.488 63.200 0.279 0.000 0.844 167 S HN 0.569 nan 8.310 nan 0.000 0.459 168 G N 1.400 110.297 108.800 0.162 0.000 2.418 168 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.217 168 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.217 168 G C 1.399 176.286 174.900 -0.021 0.000 1.158 168 G CA 0.882 46.026 45.100 0.073 0.000 0.771 168 G HN 0.572 nan 8.290 nan 0.000 0.545 169 I N 1.344 121.925 120.570 0.018 0.000 2.264 169 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 169 I C 3.022 179.063 176.117 -0.127 0.000 1.111 169 I CA 1.089 62.361 61.300 -0.048 0.000 1.382 169 I CB -0.331 37.770 38.000 0.168 0.000 1.060 169 I HN 0.251 nan 8.210 nan 0.000 0.418 170 G N -0.132 108.628 108.800 -0.065 0.000 2.408 170 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 170 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 170 G C 1.301 176.132 174.900 -0.116 0.000 1.150 170 G CA 0.969 45.955 45.100 -0.190 0.000 0.776 170 G HN 0.309 nan 8.290 nan 0.000 0.542 171 D N -0.572 119.805 120.400 -0.040 0.000 2.277 171 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 171 D C 2.251 178.552 176.300 0.002 0.000 0.962 171 D CA 0.140 54.143 54.000 0.005 0.000 0.865 171 D CB -0.002 40.864 40.800 0.110 0.000 0.939 171 D HN 0.187 nan 8.370 nan 0.000 0.510 172 L N -0.197 120.973 121.223 -0.089 0.000 2.049 172 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 172 L C 2.090 178.908 176.870 -0.087 0.000 1.074 172 L CA 1.291 56.043 54.840 -0.146 0.000 0.749 172 L CB -0.693 41.144 42.059 -0.369 0.000 0.907 172 L HN -0.086 nan 8.230 nan 0.000 0.439 173 V N 0.391 120.251 119.914 -0.090 0.000 2.720 173 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 173 V C 2.705 178.800 176.094 0.002 0.000 1.082 173 V CA 1.523 63.803 62.300 -0.033 0.000 1.101 173 V CB -1.141 30.639 31.823 -0.071 0.000 0.693 173 V HN 0.748 nan 8.190 nan 0.000 0.479 174 S N 0.418 116.123 115.700 0.010 0.000 2.469 174 S HA -0.255 4.214 4.470 -0.000 0.000 0.238 174 S C 1.837 176.499 174.600 0.103 0.000 0.998 174 S CA 1.504 59.749 58.200 0.075 0.000 0.957 174 S CB -0.916 62.377 63.200 0.155 0.000 0.764 174 S HN 0.764 nan 8.310 nan 0.000 0.514 175 N N 1.716 120.458 118.700 0.069 0.000 2.223 175 N HA -0.091 4.648 4.740 -0.000 0.000 0.185 175 N C 1.659 177.235 175.510 0.111 0.000 1.016 175 N CA 1.476 54.566 53.050 0.068 0.000 0.863 175 N CB -0.265 38.243 38.487 0.035 0.000 0.983 175 N HN 0.549 nan 8.380 nan 0.000 0.429 176 I N 0.804 121.442 120.570 0.112 0.000 2.202 176 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 176 I C 2.445 178.693 176.117 0.218 0.000 1.091 176 I CA 1.647 63.038 61.300 0.152 0.000 1.368 176 I CB -0.601 37.463 38.000 0.106 0.000 1.058 176 I HN 0.288 nan 8.210 nan 0.000 0.410 177 T N -0.979 113.698 114.554 0.206 0.000 2.942 177 T HA 0.064 4.414 4.350 -0.000 0.000 0.265 177 T C 1.987 176.868 174.700 0.301 0.000 1.062 177 T CA 0.725 63.008 62.100 0.304 0.000 1.139 177 T CB -0.335 68.676 68.868 0.239 0.000 0.883 177 T HN 0.310 nan 8.240 nan 0.000 0.468 178 A N 1.897 124.845 122.820 0.213 0.000 1.902 178 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 178 A C 2.410 180.123 177.584 0.216 0.000 1.181 178 A CA 1.250 53.390 52.037 0.171 0.000 0.623 178 A CB -0.923 18.120 19.000 0.071 0.000 0.818 178 A HN 0.527 nan 8.150 nan 0.000 0.443 179 L N -2.414 118.949 121.223 0.234 0.000 2.093 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 179 L C 2.575 179.586 176.870 0.235 0.000 1.085 179 L CA 1.523 56.536 54.840 0.290 0.000 0.755 179 L CB -0.560 41.640 42.059 0.235 0.000 0.904 179 L HN 0.558 nan 8.230 nan 0.000 0.435 180 Y N 0.972 121.283 120.300 0.017 0.000 2.200 180 Y HA -0.269 4.281 4.550 -0.000 0.000 0.290 180 Y C 2.397 178.234 175.900 -0.105 0.000 1.137 180 Y CA 1.638 59.613 58.100 -0.208 0.000 1.163 180 Y CB -0.084 38.047 38.460 -0.549 0.000 0.988 180 Y HN 0.186 nan 8.280 nan 0.000 0.518 181 D N -0.992 119.473 120.400 0.108 0.000 2.144 181 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 181 D C 1.782 178.293 176.300 0.353 0.000 0.984 181 D CA 1.100 55.258 54.000 0.264 0.000 0.834 181 D CB -0.579 40.422 40.800 0.336 0.000 0.955 181 D HN 0.474 nan 8.370 nan 0.000 0.465 182 W N 2.115 123.460 121.300 0.075 0.000 2.381 182 W HA -0.123 4.536 4.660 -0.001 0.000 0.301 182 W C 2.260 178.779 176.519 -0.000 0.000 1.205 182 W CA 0.952 58.324 57.345 0.045 0.000 1.285 182 W CB -0.452 29.022 29.460 0.023 0.000 1.133 182 W HN -0.161 nan 8.180 nan 0.000 0.521 183 K N -0.132 120.307 120.400 0.066 0.000 2.097 183 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 183 K C 2.157 178.709 176.600 -0.079 0.000 1.050 183 K CA 1.667 57.877 56.287 -0.129 0.000 0.938 183 K CB -1.437 30.938 32.500 -0.210 0.000 0.718 183 K HN 0.085 nan 8.250 nan 0.000 0.442 184 F N 1.485 121.343 119.950 -0.153 0.000 2.171 184 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 184 F C 2.026 177.846 175.800 0.034 0.000 1.090 184 F CA 1.885 59.847 58.000 -0.064 0.000 1.293 184 F CB -0.240 38.802 39.000 0.069 0.000 1.013 184 F HN 0.263 nan 8.300 nan 0.000 0.486 185 E N 0.082 120.339 120.200 0.096 0.000 2.047 185 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 185 E C 2.271 178.807 176.600 -0.107 0.000 0.987 185 E CA 1.382 57.814 56.400 0.054 0.000 0.799 185 E CB -0.339 29.515 29.700 0.256 0.000 0.752 185 E HN 0.639 nan 8.360 nan 0.000 0.449 186 E N 0.348 120.478 120.200 -0.116 0.000 2.077 186 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 186 E C 1.768 178.156 176.600 -0.354 0.000 0.989 186 E CA 1.230 57.503 56.400 -0.212 0.000 0.800 186 E CB 0.054 29.603 29.700 -0.252 0.000 0.746 186 E HN 0.310 nan 8.360 nan 0.000 0.452 187 E N 0.098 120.087 120.200 -0.351 0.000 2.265 187 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 187 E C 1.141 177.415 176.600 -0.542 0.000 0.996 187 E CA 0.592 56.744 56.400 -0.414 0.000 0.832 187 E CB 0.028 29.554 29.700 -0.291 0.000 0.756 187 E HN 0.220 nan 8.360 nan 0.000 0.491 188 N N 0.147 118.544 118.700 -0.505 0.000 2.251 188 N HA 0.019 4.759 4.740 -0.000 0.000 0.217 188 N C -0.787 174.561 175.510 -0.269 0.000 1.124 188 N CA 0.144 52.932 53.050 -0.436 0.000 0.843 188 N CB 0.370 38.491 38.487 -0.610 0.000 1.024 188 N HN 0.221 nan 8.380 nan 0.000 0.501 189 H N -0.869 118.079 119.070 -0.202 0.000 2.861 189 H HA -0.128 4.428 4.556 -0.001 0.000 0.289 189 H C 0.586 175.839 175.328 -0.124 0.000 1.176 189 H CA 0.705 56.667 56.048 -0.144 0.000 1.146 189 H CB -0.745 28.936 29.762 -0.136 0.000 1.330 189 H HN 0.069 nan 8.280 nan 0.000 0.379 190 K N 0.155 120.520 120.400 -0.057 0.000 2.358 190 K HA 0.286 4.605 4.320 -0.000 0.000 0.200 190 K C 0.563 177.186 176.600 0.038 0.000 1.030 190 K CA 0.877 57.150 56.287 -0.023 0.000 1.097 190 K CB 0.991 33.464 32.500 -0.046 0.000 0.862 190 K HN 0.448 nan 8.250 nan 0.000 0.534 191 S N -0.840 114.885 115.700 0.042 0.000 2.663 191 S HA 0.487 4.957 4.470 -0.000 0.000 0.264 191 S C -1.388 173.235 174.600 0.038 0.000 1.112 191 S CA -0.980 57.280 58.200 0.099 0.000 0.823 191 S CB 0.957 64.302 63.200 0.243 0.000 1.111 191 S HN -0.007 nan 8.310 nan 0.000 0.476 192 I N 1.434 122.041 120.570 0.063 0.000 2.436 192 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 192 I C -0.499 175.539 176.117 -0.133 0.000 1.010 192 I CA -0.924 60.349 61.300 -0.047 0.000 1.098 192 I CB 1.714 39.708 38.000 -0.010 0.000 1.266 192 I HN 0.613 nan 8.210 nan 0.000 0.434 193 I N 4.697 125.006 120.570 -0.435 0.000 2.575 193 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 193 I C 0.334 176.202 176.117 -0.414 0.000 1.085 193 I CA 0.182 60.952 61.300 -0.883 0.000 1.403 193 I CB 0.576 37.987 38.000 -0.981 0.000 1.409 193 I HN 0.568 nan 8.210 nan 0.000 0.557 194 D N 5.738 125.934 120.400 -0.340 0.000 2.396 194 D HA 0.061 4.701 4.640 -0.000 0.000 0.225 194 D C 0.314 176.608 176.300 -0.010 0.000 1.121 194 D CA -0.354 53.648 54.000 0.003 0.000 0.853 194 D CB 1.113 42.062 40.800 0.249 0.000 1.043 194 D HN 0.429 nan 8.370 nan 0.000 0.500 195 D N 2.710 123.109 120.400 -0.002 0.000 2.123 195 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 195 D C 1.461 177.835 176.300 0.123 0.000 0.992 195 D CA 0.837 54.848 54.000 0.019 0.000 0.833 195 D CB -0.149 40.667 40.800 0.027 0.000 0.954 195 D HN 0.468 nan 8.370 nan 0.000 0.455 196 F N 1.353 121.316 119.950 0.023 0.000 2.186 196 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 196 F C 2.171 178.012 175.800 0.069 0.000 1.090 196 F CA 1.080 59.105 58.000 0.041 0.000 1.307 196 F CB -0.490 38.535 39.000 0.042 0.000 1.019 196 F HN -0.062 nan 8.300 nan 0.000 0.489 197 A N 0.149 123.015 122.820 0.078 0.000 1.908 197 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 197 A C 1.555 179.153 177.584 0.024 0.000 1.181 197 A CA 1.359 53.413 52.037 0.030 0.000 0.627 197 A CB -1.308 17.829 19.000 0.228 0.000 0.818 197 A HN 0.107 nan 8.150 nan 0.000 0.445 201 S N 2.654 118.299 115.700 -0.091 0.000 2.353 201 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 201 S C 2.036 176.633 174.600 -0.005 0.000 1.035 201 S CA 2.212 60.390 58.200 -0.037 0.000 1.025 201 S CB -0.499 62.700 63.200 -0.001 0.000 0.902 201 S HN 0.586 nan 8.310 nan 0.000 0.440 202 K N 0.852 121.259 120.400 0.012 0.000 2.063 202 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 202 K C 2.425 179.041 176.600 0.026 0.000 1.048 202 K CA 1.502 57.810 56.287 0.036 0.000 0.928 202 K CB -0.232 32.296 32.500 0.047 0.000 0.713 202 K HN 0.311 nan 8.250 nan 0.000 0.442 203 K N 0.101 120.504 120.400 0.005 0.000 2.097 203 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 203 K C 2.285 178.896 176.600 0.018 0.000 1.050 203 K CA 1.467 57.761 56.287 0.012 0.000 0.938 203 K CB -0.404 32.096 32.500 -0.000 0.000 0.718 203 K HN 0.633 nan 8.250 nan 0.000 0.442 204 S N 0.208 115.910 115.700 0.003 0.000 2.345 204 S HA -0.118 4.352 4.470 -0.000 0.000 0.220 204 S C 2.107 176.731 174.600 0.041 0.000 1.031 204 S CA 1.574 59.778 58.200 0.007 0.000 0.996 204 S CB -0.784 62.400 63.200 -0.027 0.000 0.882 204 S HN 0.172 nan 8.310 nan 0.000 0.445 205 V N 3.401 123.338 119.914 0.039 0.000 2.287 205 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 205 V C 2.454 178.625 176.094 0.128 0.000 1.053 205 V CA 2.287 64.634 62.300 0.079 0.000 1.027 205 V CB -1.080 30.778 31.823 0.058 0.000 0.646 205 V HN 0.517 nan 8.190 nan 0.000 0.447 206 N N -0.583 118.167 118.700 0.083 0.000 2.309 206 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 206 N C 2.029 177.579 175.510 0.067 0.000 1.018 206 N CA 1.491 54.583 53.050 0.069 0.000 0.876 206 N CB -0.390 38.127 38.487 0.049 0.000 0.972 206 N HN 0.404 nan 8.380 nan 0.000 0.434 207 S N -0.097 115.649 115.700 0.076 0.000 2.368 207 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 207 S C 1.689 176.337 174.600 0.081 0.000 1.029 207 S CA 0.578 58.818 58.200 0.066 0.000 0.988 207 S CB -0.294 62.943 63.200 0.062 0.000 0.838 207 S HN 0.344 nan 8.310 nan 0.000 0.462 208 F N 2.117 122.045 119.950 -0.037 0.000 2.084 208 F HA -0.002 4.525 4.527 -0.000 0.000 0.296 208 F C 2.076 177.867 175.800 -0.015 0.000 1.111 208 F CA 1.363 59.319 58.000 -0.073 0.000 1.224 208 F CB -0.775 38.151 39.000 -0.123 0.000 0.991 208 F HN 0.016 nan 8.300 nan 0.000 0.471 209 V N 1.767 121.675 119.914 -0.010 0.000 2.688 209 V HA -0.304 3.816 4.120 -0.000 0.000 0.256 209 V C 2.352 178.389 176.094 -0.095 0.000 1.084 209 V CA 2.324 64.575 62.300 -0.081 0.000 1.103 209 V CB -1.059 30.800 31.823 0.061 0.000 0.688 209 V HN 0.512 nan 8.190 nan 0.000 0.480 210 R N -0.280 120.183 120.500 -0.062 0.000 2.280 210 R HA 0.057 4.397 4.340 -0.000 0.000 0.195 210 R C 0.772 177.050 176.300 -0.036 0.000 0.935 210 R CA 0.353 56.432 56.100 -0.034 0.000 1.033 210 R CB -0.449 29.846 30.300 -0.007 0.000 0.964 210 R HN 0.351 nan 8.270 nan 0.000 0.489 211 T N 2.375 116.890 114.554 -0.064 0.000 2.817 211 T HA 0.034 4.383 4.350 -0.000 0.000 0.295 211 T C -0.498 174.247 174.700 0.077 0.000 0.958 211 T CA -0.045 62.053 62.100 -0.002 0.000 1.157 211 T CB 0.640 69.496 68.868 -0.019 0.000 0.898 211 T HN 0.180 nan 8.240 nan 0.000 0.536 212 D N 2.564 122.997 120.400 0.055 0.000 2.423 212 D HA 0.334 4.974 4.640 -0.000 0.000 0.238 212 D C -0.119 176.275 176.300 0.156 0.000 1.142 212 D CA 0.447 54.460 54.000 0.022 0.000 0.884 212 D CB 0.488 41.278 40.800 -0.016 0.000 1.199 212 D HN 0.520 nan 8.370 nan 0.000 0.438 213 F N -0.974 118.975 119.950 -0.002 0.000 2.635 213 F HA 0.380 4.907 4.527 -0.000 0.000 0.314 213 F C 0.098 175.857 175.800 -0.070 0.000 1.119 213 F CA -0.979 57.008 58.000 -0.021 0.000 1.000 213 F CB 0.773 39.764 39.000 -0.015 0.000 1.278 213 F HN -0.064 nan 8.300 nan 0.000 0.446 214 K N 1.747 122.250 120.400 0.171 0.000 2.021 214 K HA 0.249 4.569 4.320 -0.000 0.000 0.205 214 K C 0.400 177.118 176.600 0.196 0.000 1.047 214 K CA 1.517 57.853 56.287 0.082 0.000 0.943 214 K CB -0.194 32.336 32.500 0.050 0.000 0.725 214 K HN 0.810 nan 8.250 nan 0.000 0.439 215 S N -1.061 114.754 115.700 0.193 0.000 2.671 215 S HA 0.315 4.785 4.470 -0.000 0.000 0.277 215 S C 0.747 175.072 174.600 -0.458 0.000 1.165 215 S CA -0.806 57.396 58.200 0.003 0.000 0.822 215 S CB 0.718 63.894 63.200 -0.040 0.000 1.150 215 S HN 0.193 nan 8.310 nan 0.000 0.479 216 I N -1.902 118.291 120.570 -0.628 0.000 3.291 216 I HA 0.295 4.465 4.170 -0.000 0.000 0.279 216 I C 1.172 177.030 176.117 -0.432 0.000 1.294 216 I CA 0.529 61.226 61.300 -1.006 0.000 1.428 216 I CB -0.333 37.206 38.000 -0.769 0.000 1.070 216 I HN 0.487 nan 8.210 nan 0.000 0.478 217 K N 1.044 121.300 120.400 -0.239 0.000 2.373 217 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 217 K C -0.044 176.543 176.600 -0.021 0.000 1.025 217 K CA -0.285 55.952 56.287 -0.083 0.000 1.115 217 K CB 0.162 32.622 32.500 -0.066 0.000 0.858 217 K HN 0.266 nan 8.250 nan 0.000 0.525 218 D N 2.201 122.582 120.400 -0.032 0.000 2.458 218 D HA -0.076 4.563 4.640 -0.000 0.000 0.243 218 D C 0.868 177.239 176.300 0.119 0.000 1.146 218 D CA 0.598 54.630 54.000 0.053 0.000 0.877 218 D CB 1.160 42.011 40.800 0.085 0.000 1.176 218 D HN 0.157 nan 8.370 nan 0.000 0.461 219 E N 2.004 122.255 120.200 0.085 0.000 2.110 219 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 219 E C 1.826 178.482 176.600 0.093 0.000 0.988 219 E CA 0.637 57.081 56.400 0.074 0.000 0.804 219 E CB 0.330 30.055 29.700 0.043 0.000 0.745 219 E HN 0.320 nan 8.360 nan 0.000 0.458 220 V N 0.628 120.610 119.914 0.113 0.000 2.427 220 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 220 V C 1.946 178.127 176.094 0.145 0.000 1.051 220 V CA 1.701 64.067 62.300 0.109 0.000 1.048 220 V CB -0.525 31.362 31.823 0.106 0.000 0.666 220 V HN 0.349 nan 8.190 nan 0.000 0.456 221 F N 0.314 120.286 119.950 0.036 0.000 2.102 221 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 221 F C 2.057 177.902 175.800 0.074 0.000 1.105 221 F CA 1.753 59.772 58.000 0.031 0.000 1.239 221 F CB -0.163 38.795 39.000 -0.070 0.000 0.991 221 F HN 0.017 nan 8.300 nan 0.000 0.474 222 L N 0.286 121.636 121.223 0.212 0.000 2.046 222 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 222 L C 2.664 179.523 176.870 -0.018 0.000 1.077 222 L CA 1.459 56.346 54.840 0.079 0.000 0.747 222 L CB -0.768 41.351 42.059 0.100 0.000 0.896 222 L HN 0.102 nan 8.230 nan 0.000 0.432 223 K N 0.070 120.477 120.400 0.011 0.000 2.097 223 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 223 K C 1.944 178.536 176.600 -0.013 0.000 1.049 223 K CA 1.271 57.556 56.287 -0.003 0.000 0.933 223 K CB 0.111 32.619 32.500 0.014 0.000 0.717 223 K HN 0.262 nan 8.250 nan 0.000 0.442 224 E N 0.900 121.094 120.200 -0.009 0.000 2.072 224 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 224 E C 2.016 178.597 176.600 -0.032 0.000 0.985 224 E CA 0.541 56.954 56.400 0.022 0.000 0.801 224 E CB -0.303 29.446 29.700 0.082 0.000 0.750 224 E HN 0.190 nan 8.360 nan 0.000 0.452 225 L N 0.789 121.917 121.223 -0.158 0.000 2.012 225 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 225 L C 2.294 179.039 176.870 -0.208 0.000 1.073 225 L CA 1.458 56.059 54.840 -0.399 0.000 0.748 225 L CB -0.634 41.163 42.059 -0.437 0.000 0.891 225 L HN -0.100 nan 8.230 nan 0.000 0.431 226 V N -0.118 119.738 119.914 -0.097 0.000 2.358 226 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 226 V C 2.324 178.452 176.094 0.057 0.000 1.047 226 V CA 1.849 64.149 62.300 0.001 0.000 1.035 226 V CB -0.835 30.961 31.823 -0.045 0.000 0.658 226 V HN 0.451 nan 8.190 nan 0.000 0.452 227 D N 0.171 120.575 120.400 0.008 0.000 2.104 227 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 227 D C 2.460 178.758 176.300 -0.003 0.000 0.994 227 D CA 1.830 55.840 54.000 0.017 0.000 0.830 227 D CB -0.202 40.603 40.800 0.010 0.000 0.959 227 D HN 0.395 nan 8.370 nan 0.000 0.452 228 S N 0.146 115.819 115.700 -0.045 0.000 2.355 228 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 228 S C 2.222 176.772 174.600 -0.084 0.000 1.031 228 S CA 0.384 58.539 58.200 -0.075 0.000 0.993 228 S CB -0.187 62.930 63.200 -0.138 0.000 0.859 228 S HN 0.239 nan 8.310 nan 0.000 0.453 229 L N 1.158 122.338 121.223 -0.072 0.000 2.079 229 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 229 L C 1.422 178.187 176.870 -0.176 0.000 1.081 229 L CA 0.632 55.427 54.840 -0.074 0.000 0.752 229 L CB -1.055 41.057 42.059 0.089 0.000 0.896 229 L HN 0.274 nan 8.230 nan 0.000 0.433 233 G N 1.643 110.342 108.800 -0.169 0.000 2.418 233 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 233 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 233 G C 1.402 176.242 174.900 -0.099 0.000 1.158 233 G CA 0.931 45.932 45.100 -0.164 0.000 0.771 233 G HN 0.295 nan 8.290 nan 0.000 0.545 234 I N 1.455 121.977 120.570 -0.080 0.000 2.439 234 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 234 I C 2.295 178.401 176.117 -0.020 0.000 1.139 234 I CA 0.115 61.397 61.300 -0.030 0.000 1.438 234 I CB -0.327 37.664 38.000 -0.015 0.000 1.085 234 I HN 0.201 nan 8.210 nan 0.000 0.427 238 I N 1.369 122.027 120.570 0.146 0.000 2.252 238 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 238 I C 2.267 178.548 176.117 0.274 0.000 1.102 238 I CA 1.486 62.917 61.300 0.219 0.000 1.385 238 I CB -0.225 37.905 38.000 0.217 0.000 1.064 238 I HN 0.282 nan 8.210 nan 0.000 0.414 239 A N 0.063 122.984 122.820 0.168 0.000 2.016 239 A HA 0.141 4.460 4.320 -0.000 0.000 0.217 239 A C 2.006 179.546 177.584 -0.072 0.000 1.162 239 A CA 1.209 53.334 52.037 0.148 0.000 0.662 239 A CB -0.620 18.462 19.000 0.135 0.000 0.812 239 A HN 0.574 nan 8.150 nan 0.000 0.450 240 G N -0.792 107.877 108.800 -0.218 0.000 2.157 240 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 240 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 240 G C -0.097 174.606 174.900 -0.327 0.000 0.979 240 G CA 0.947 45.643 45.100 -0.673 0.000 0.650 240 G HN 1.428 nan 8.290 nan 0.000 0.529 241 N N -2.751 115.821 118.700 -0.213 0.000 3.277 241 N HA 0.596 5.336 4.740 -0.000 0.000 0.278 241 N C 0.538 175.909 175.510 -0.232 0.000 1.544 241 N CA 0.058 52.990 53.050 -0.197 0.000 0.869 241 N CB 0.248 38.621 38.487 -0.189 0.000 1.584 241 N HN -0.034 nan 8.380 nan 0.000 0.564 242 S N -0.836 114.718 115.700 -0.243 0.000 2.548 242 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 242 S C 1.118 175.490 174.600 -0.380 0.000 0.976 242 S CA 0.064 58.110 58.200 -0.257 0.000 0.908 242 S CB -0.457 62.631 63.200 -0.187 0.000 0.781 242 S HN 0.534 nan 8.310 nan 0.000 0.519 243 S N 2.837 118.195 115.700 -0.570 0.000 2.387 243 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 243 S C -0.807 173.313 174.600 -0.800 0.000 1.035 243 S CA 1.349 59.031 58.200 -0.863 0.000 1.014 243 S CB -1.275 60.939 63.200 -1.645 0.000 0.836 243 S HN 0.441 nan 8.310 nan 0.000 0.466 244 P HA 0.013 nan 4.420 nan 0.000 0.221 244 P C 0.638 177.853 177.300 -0.142 0.000 1.145 244 P CA 1.300 64.246 63.100 -0.258 0.000 0.795 244 P CB 0.012 31.648 31.700 -0.107 0.000 0.775 245 A N -2.646 120.040 122.820 -0.223 0.000 2.585 245 A HA 0.360 4.680 4.320 -0.000 0.000 0.266 245 A C 0.602 177.967 177.584 -0.366 0.000 1.178 245 A CA 0.147 52.068 52.037 -0.194 0.000 0.966 245 A CB 0.204 19.099 19.000 -0.176 0.000 1.170 245 A HN 0.077 nan 8.150 nan 0.000 0.558 246 S N -0.244 115.236 115.700 -0.367 0.000 2.775 246 S HA 0.612 5.081 4.470 -0.000 0.000 0.277 246 S C 0.141 174.663 174.600 -0.129 0.000 1.156 246 S CA 0.230 58.168 58.200 -0.437 0.000 1.081 246 S CB 0.376 63.302 63.200 -0.457 0.000 1.054 246 S HN 0.815 nan 8.310 nan 0.000 0.482 247 G N 2.271 111.097 108.800 0.044 0.000 3.122 247 G HA2 0.669 4.628 3.960 -0.000 0.000 0.180 247 G HA3 0.669 4.628 3.960 -0.000 0.000 0.180 247 G C 1.090 176.097 174.900 0.179 0.000 1.279 247 G CA -0.031 45.146 45.100 0.129 0.000 0.987 247 G HN 0.966 nan 8.290 nan 0.000 0.589 248 A N -0.149 122.791 122.820 0.200 0.000 1.940 248 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 248 A C 2.128 179.774 177.584 0.104 0.000 1.176 248 A CA 2.384 54.518 52.037 0.162 0.000 0.631 248 A CB -0.604 18.491 19.000 0.158 0.000 0.814 248 A HN 0.673 nan 8.150 nan 0.000 0.446 249 E N 0.368 120.627 120.200 0.098 0.000 2.085 249 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 249 E C 1.599 178.172 176.600 -0.044 0.000 0.994 249 E CA 2.081 58.502 56.400 0.036 0.000 0.801 249 E CB -0.908 28.812 29.700 0.034 0.000 0.743 249 E HN 0.736 nan 8.360 nan 0.000 0.453 250 H N 0.677 119.700 119.070 -0.080 0.000 2.395 250 H HA 0.160 4.716 4.556 -0.000 0.000 0.299 250 H C 2.256 177.400 175.328 -0.306 0.000 1.070 250 H CA 1.494 57.403 56.048 -0.231 0.000 1.356 250 H CB -0.091 29.580 29.762 -0.152 0.000 1.401 250 H HN 0.073 nan 8.280 nan 0.000 0.524 251 L N -0.254 120.992 121.223 0.038 0.000 2.131 251 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 251 L C 2.035 178.922 176.870 0.028 0.000 1.092 251 L CA 0.995 55.885 54.840 0.084 0.000 0.759 251 L CB -0.367 41.768 42.059 0.126 0.000 0.903 251 L HN 0.319 nan 8.230 nan 0.000 0.435 252 I N -0.892 119.679 120.570 0.002 0.000 2.179 252 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 252 I C 2.856 178.931 176.117 -0.071 0.000 1.088 252 I CA 1.439 62.743 61.300 0.007 0.000 1.357 252 I CB -0.247 37.794 38.000 0.068 0.000 1.051 252 I HN 0.211 nan 8.210 nan 0.000 0.409 253 S N -0.127 115.483 115.700 -0.150 0.000 2.368 253 S HA -0.215 4.254 4.470 -0.000 0.000 0.225 253 S C 2.124 176.669 174.600 -0.091 0.000 1.030 253 S CA 1.329 59.416 58.200 -0.189 0.000 0.999 253 S CB -0.334 62.683 63.200 -0.304 0.000 0.844 253 S HN 0.419 nan 8.310 nan 0.000 0.459 254 H N 0.987 120.058 119.070 0.001 0.000 2.423 254 H HA 0.185 4.741 4.556 -0.000 0.000 0.297 254 H C 2.366 177.663 175.328 -0.052 0.000 1.075 254 H CA 1.096 57.144 56.048 0.001 0.000 1.342 254 H CB -0.862 28.925 29.762 0.042 0.000 1.395 254 H HN 0.520 nan 8.280 nan 0.000 0.530 255 A N 0.862 123.720 122.820 0.063 0.000 1.929 255 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 255 A C 2.632 180.129 177.584 -0.144 0.000 1.176 255 A CA 0.667 52.725 52.037 0.035 0.000 0.628 255 A CB -0.741 18.313 19.000 0.090 0.000 0.816 255 A HN 0.277 nan 8.150 nan 0.000 0.444 256 L N -0.274 120.766 121.223 -0.306 0.000 2.042 256 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 256 L C 1.853 178.306 176.870 -0.694 0.000 1.076 256 L CA 1.479 55.873 54.840 -0.743 0.000 0.749 256 L CB -0.615 41.117 42.059 -0.544 0.000 0.893 256 L HN 0.305 nan 8.230 nan 0.000 0.432 257 D N -0.254 119.958 120.400 -0.314 0.000 2.263 257 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 257 D C 2.047 178.237 176.300 -0.183 0.000 0.971 257 D CA 0.870 54.755 54.000 -0.191 0.000 0.867 257 D CB -0.024 40.750 40.800 -0.043 0.000 0.929 257 D HN 0.157 nan 8.370 nan 0.000 0.492 258 K N 0.022 120.315 120.400 -0.178 0.000 2.305 258 K HA 0.026 4.346 4.320 -0.000 0.000 0.199 258 K C 1.560 178.169 176.600 0.015 0.000 1.047 258 K CA 0.279 56.535 56.287 -0.053 0.000 0.976 258 K CB -0.087 32.428 32.500 0.026 0.000 0.765 258 K HN 0.391 nan 8.250 nan 0.000 0.474 259 F N -1.535 118.397 119.950 -0.029 0.000 2.784 259 F HA 0.365 4.891 4.527 -0.000 0.000 0.323 259 F C 0.278 176.061 175.800 -0.029 0.000 1.085 259 F CA -0.830 57.153 58.000 -0.029 0.000 1.196 259 F CB -0.208 38.773 39.000 -0.032 0.000 1.053 259 F HN -0.312 nan 8.300 nan 0.000 0.578 260 L N 3.462 124.469 121.223 -0.360 0.000 2.349 260 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 260 L C -1.105 175.718 176.870 -0.080 0.000 1.115 260 L CA -1.719 53.015 54.840 -0.176 0.000 0.820 260 L CB 0.915 42.801 42.059 -0.289 0.000 1.135 260 L HN -0.115 nan 8.230 nan 0.000 0.445 261 P HA -0.048 nan 4.420 nan 0.000 0.218 261 P C -0.123 177.165 177.300 -0.020 0.000 1.152 261 P CA 0.991 64.084 63.100 -0.010 0.000 0.826 261 P CB 0.254 31.959 31.700 0.009 0.000 0.790 262 N N 0.737 119.423 118.700 -0.024 0.000 2.918 262 N HA 0.227 4.967 4.740 -0.000 0.000 0.270 262 N C -2.538 172.953 175.510 -0.032 0.000 1.536 262 N CA -1.290 51.749 53.050 -0.017 0.000 0.877 262 N CB 0.594 39.079 38.487 -0.004 0.000 1.190 262 N HN 0.181 nan 8.380 nan 0.000 0.492 263 P HA 0.036 nan 4.420 nan 0.000 0.272 263 P C -0.279 177.016 177.300 -0.009 0.000 1.230 263 P CA -0.151 62.912 63.100 -0.062 0.000 0.788 263 P CB 0.941 32.596 31.700 -0.075 0.000 0.949 264 Q N 0.397 120.197 119.800 -0.001 0.000 2.308 264 Q HA 0.299 4.639 4.340 -0.000 0.000 0.207 264 Q C 0.399 176.449 176.000 0.082 0.000 1.035 264 Q CA -0.785 55.045 55.803 0.045 0.000 1.008 264 Q CB 0.135 28.906 28.738 0.055 0.000 1.168 264 Q HN 0.430 nan 8.270 nan 0.000 0.565 265 L N 1.411 122.709 121.223 0.126 0.000 2.559 265 L HA -0.135 4.205 4.340 -0.000 0.000 0.282 265 L C 1.851 178.826 176.870 0.176 0.000 1.232 265 L CA 0.058 55.006 54.840 0.179 0.000 0.885 265 L CB -0.138 42.054 42.059 0.221 0.000 1.131 265 L HN 0.754 nan 8.230 nan 0.000 0.498 266 H N 2.961 122.086 119.070 0.092 0.000 2.292 266 H HA -0.211 4.345 4.556 -0.000 0.000 0.292 266 H C 1.786 177.144 175.328 0.050 0.000 1.100 266 H CA 2.229 58.310 56.048 0.055 0.000 1.238 266 H CB -0.033 29.773 29.762 0.074 0.000 1.355 266 H HN 0.789 nan 8.280 nan 0.000 0.484 267 G N 0.757 109.605 108.800 0.080 0.000 2.442 267 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 267 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 267 G C 1.585 176.566 174.900 0.136 0.000 1.141 267 G CA 1.003 46.129 45.100 0.044 0.000 0.763 267 G HN 0.397 nan 8.290 nan 0.000 0.554 268 I N 0.713 121.405 120.570 0.204 0.000 2.233 268 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 268 I C 2.845 179.125 176.117 0.272 0.000 1.093 268 I CA 1.022 62.495 61.300 0.288 0.000 1.380 268 I CB -1.332 36.775 38.000 0.179 0.000 1.067 268 I HN 0.325 nan 8.210 nan 0.000 0.413 269 Q N 0.124 120.009 119.800 0.141 0.000 2.084 269 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 269 Q C 2.430 178.484 176.000 0.090 0.000 0.978 269 Q CA 1.363 57.253 55.803 0.145 0.000 0.844 269 Q CB -0.190 28.543 28.738 -0.008 0.000 0.898 269 Q HN 0.315 nan 8.270 nan 0.000 0.426 270 V N 0.489 120.322 119.914 -0.134 0.000 2.427 270 V HA -0.191 3.928 4.120 -0.000 0.000 0.248 270 V C 2.198 178.237 176.094 -0.092 0.000 1.051 270 V CA 1.943 64.075 62.300 -0.280 0.000 1.048 270 V CB -1.037 30.386 31.823 -0.665 0.000 0.666 270 V HN 0.538 nan 8.190 nan 0.000 0.456 271 G N -0.295 108.509 108.800 0.006 0.000 2.421 271 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 271 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 271 G C 1.680 176.618 174.900 0.064 0.000 1.171 271 G CA 1.235 46.274 45.100 -0.100 0.000 0.775 271 G HN 0.376 nan 8.290 nan 0.000 0.543 272 V N 1.631 121.711 119.914 0.278 0.000 2.343 272 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 272 V C 3.348 179.518 176.094 0.128 0.000 1.051 272 V CA 1.998 64.438 62.300 0.233 0.000 1.036 272 V CB -0.902 30.983 31.823 0.103 0.000 0.654 272 V HN 0.476 nan 8.190 nan 0.000 0.451 273 A N -0.304 122.613 122.820 0.160 0.000 1.940 273 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 273 A C 2.384 179.992 177.584 0.039 0.000 1.176 273 A CA 2.576 54.688 52.037 0.124 0.000 0.631 273 A CB -0.918 18.153 19.000 0.119 0.000 0.814 273 A HN 0.520 nan 8.150 nan 0.000 0.446 274 T N -1.727 112.846 114.554 0.033 0.000 2.777 274 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 274 T C 1.787 176.509 174.700 0.036 0.000 1.040 274 T CA 1.503 63.611 62.100 0.013 0.000 1.141 274 T CB -0.413 68.450 68.868 -0.009 0.000 0.868 274 T HN 0.581 nan 8.240 nan 0.000 0.444 275 Y N 1.912 122.201 120.300 -0.017 0.000 2.128 275 Y HA -0.005 4.545 4.550 -0.001 0.000 0.284 275 Y C 1.016 176.895 175.900 -0.034 0.000 1.154 275 Y CA 0.364 58.479 58.100 0.026 0.000 1.149 275 Y CB -0.666 37.896 38.460 0.170 0.000 0.976 275 Y HN 0.147 nan 8.280 nan 0.000 0.505 279 K N 1.794 121.999 120.400 -0.325 0.000 2.167 279 K HA 0.299 4.619 4.320 -0.000 0.000 0.203 279 K C 1.946 178.426 176.600 -0.200 0.000 1.052 279 K CA 1.319 57.446 56.287 -0.268 0.000 0.956 279 K CB -0.336 31.961 32.500 -0.338 0.000 0.735 279 K HN 0.388 nan 8.250 nan 0.000 0.451 280 V N 0.935 120.698 119.914 -0.251 0.000 2.379 280 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 280 V C 1.920 177.917 176.094 -0.162 0.000 1.044 280 V CA 1.626 63.816 62.300 -0.185 0.000 1.036 280 V CB -0.682 31.007 31.823 -0.222 0.000 0.664 280 V HN 0.363 nan 8.190 nan 0.000 0.453 281 H N 0.025 118.892 119.070 -0.338 0.000 2.462 281 H HA 0.041 4.597 4.556 -0.000 0.000 0.292 281 H C 0.646 175.818 175.328 -0.260 0.000 1.049 281 H CA 0.220 55.971 56.048 -0.495 0.000 1.334 281 H CB 0.075 29.414 29.762 -0.706 0.000 1.404 281 H HN 0.267 nan 8.280 nan 0.000 0.544 282 K N 1.026 121.384 120.400 -0.070 0.000 3.244 282 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 282 K C -0.945 175.631 176.600 -0.040 0.000 1.016 282 K CA 0.420 56.682 56.287 -0.042 0.000 0.754 282 K CB -1.807 30.700 32.500 0.013 0.000 1.326 282 K HN 0.597 nan 8.250 nan 0.000 0.465 283 H N 0.746 119.666 119.070 -0.251 0.000 3.017 283 H HA 0.186 4.742 4.556 -0.001 0.000 0.340 283 H C -0.018 175.184 175.328 -0.209 0.000 1.014 283 H CA -0.532 55.320 56.048 -0.328 0.000 1.341 283 H CB 0.814 30.068 29.762 -0.846 0.000 1.739 283 H HN 0.226 nan 8.280 nan 0.000 0.506 284 R N 2.744 122.896 120.500 -0.581 0.000 3.641 284 R HA -0.189 4.150 4.340 -0.000 0.000 0.286 284 R C 0.761 176.959 176.300 -0.169 0.000 1.153 284 R CA 1.140 56.999 56.100 -0.401 0.000 0.775 284 R CB -1.732 28.275 30.300 -0.489 0.000 1.215 284 R HN 0.821 nan 8.270 nan 0.000 0.474 285 E N 0.678 120.803 120.200 -0.124 0.000 2.058 285 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 285 E C 1.518 178.129 176.600 0.019 0.000 0.997 285 E CA 1.128 57.498 56.400 -0.050 0.000 0.801 285 E CB 0.059 29.725 29.700 -0.056 0.000 0.746 285 E HN 0.303 nan 8.360 nan 0.000 0.450 286 E N 0.560 120.760 120.200 -0.000 0.000 2.106 286 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 286 E C 2.044 178.665 176.600 0.036 0.000 0.984 286 E CA 0.744 57.162 56.400 0.029 0.000 0.806 286 E CB -0.120 29.586 29.700 0.009 0.000 0.750 286 E HN 0.012 nan 8.360 nan 0.000 0.458 287 R N 0.844 121.346 120.500 0.004 0.000 2.073 287 R HA -0.023 4.316 4.340 -0.000 0.000 0.234 287 R C 2.353 178.676 176.300 0.038 0.000 1.134 287 R CA 1.102 57.208 56.100 0.010 0.000 0.952 287 R CB -0.599 29.690 30.300 -0.018 0.000 0.850 287 R HN 0.152 nan 8.270 nan 0.000 0.433 288 I N 0.377 120.975 120.570 0.047 0.000 2.252 288 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 288 I C 2.448 178.642 176.117 0.128 0.000 1.102 288 I CA 1.378 62.723 61.300 0.075 0.000 1.385 288 I CB -0.311 37.742 38.000 0.088 0.000 1.064 288 I HN 0.249 nan 8.210 nan 0.000 0.414 289 K N 1.597 122.125 120.400 0.213 0.000 2.057 289 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 289 K C 2.505 179.216 176.600 0.184 0.000 1.049 289 K CA 2.079 58.542 56.287 0.292 0.000 0.931 289 K CB -0.093 32.580 32.500 0.289 0.000 0.714 289 K HN 0.203 nan 8.250 nan 0.000 0.440 290 K N 0.972 121.440 120.400 0.113 0.000 2.026 290 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 290 K C 1.930 178.573 176.600 0.071 0.000 1.048 290 K CA 1.628 57.963 56.287 0.080 0.000 0.929 290 K CB -0.895 31.634 32.500 0.048 0.000 0.713 290 K HN 0.285 nan 8.250 nan 0.000 0.439 291 I N 0.593 121.196 120.570 0.056 0.000 2.315 291 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 291 I C 2.184 178.319 176.117 0.030 0.000 1.117 291 I CA 0.855 62.202 61.300 0.078 0.000 1.404 291 I CB 0.045 38.098 38.000 0.089 0.000 1.071 291 I HN 0.323 nan 8.210 nan 0.000 0.419 292 L N -0.742 120.389 121.223 -0.154 0.000 2.291 292 L HA -0.106 4.233 4.340 -0.000 0.000 0.214 292 L C 2.332 178.955 176.870 -0.410 0.000 1.120 292 L CA 0.787 55.335 54.840 -0.487 0.000 0.799 292 L CB -0.554 40.833 42.059 -1.119 0.000 0.925 292 L HN 0.174 nan 8.230 nan 0.000 0.446 293 S N -0.407 115.249 115.700 -0.073 0.000 2.341 293 S HA -0.115 4.355 4.470 -0.000 0.000 0.216 293 S C 1.458 176.151 174.600 0.155 0.000 1.034 293 S CA 0.828 59.136 58.200 0.179 0.000 0.964 293 S CB -0.157 63.185 63.200 0.238 0.000 0.882 293 S HN 0.366 nan 8.310 nan 0.000 0.469 294 D N 1.628 122.114 120.400 0.144 0.000 2.190 294 D HA -0.096 4.543 4.640 -0.000 0.000 0.200 294 D C 2.131 178.643 176.300 0.352 0.000 0.992 294 D CA 1.748 55.845 54.000 0.163 0.000 0.854 294 D CB -0.639 40.215 40.800 0.090 0.000 0.936 294 D HN 0.582 nan 8.370 nan 0.000 0.462 295 T N -3.657 111.125 114.554 0.380 0.000 3.113 295 T HA 0.272 4.621 4.350 -0.000 0.000 0.256 295 T C 1.689 176.604 174.700 0.358 0.000 1.131 295 T CA 0.722 63.042 62.100 0.365 0.000 1.074 295 T CB 0.266 69.297 68.868 0.272 0.000 0.944 295 T HN 0.228 nan 8.240 nan 0.000 0.516 296 G N 0.701 109.673 108.800 0.286 0.000 2.143 296 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.249 296 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.249 296 G C 0.324 175.248 174.900 0.040 0.000 0.981 296 G CA 0.218 45.444 45.100 0.209 0.000 0.665 296 G HN 0.503 nan 8.290 nan 0.000 0.528 297 F N 0.646 120.569 119.950 -0.045 0.000 2.095 297 F HA 0.080 4.607 4.527 -0.001 0.000 0.298 297 F C 2.329 178.027 175.800 -0.171 0.000 1.104 297 F CA 2.492 60.370 58.000 -0.203 0.000 1.232 297 F CB -0.244 38.651 39.000 -0.174 0.000 0.987 297 F HN 0.143 nan 8.300 nan 0.000 0.475 298 F N 0.947 120.972 119.950 0.123 0.000 2.134 298 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 298 F C 2.375 178.086 175.800 -0.149 0.000 1.097 298 F CA 1.347 59.333 58.000 -0.024 0.000 1.264 298 F CB -1.494 37.489 39.000 -0.027 0.000 1.001 298 F HN 0.006 nan 8.300 nan 0.000 0.479 299 N N -0.601 118.139 118.700 0.066 0.000 2.069 299 N HA -0.265 4.475 4.740 -0.000 0.000 0.191 299 N C 1.913 177.341 175.510 -0.137 0.000 1.031 299 N CA 1.515 54.550 53.050 -0.026 0.000 0.852 299 N CB -1.008 37.478 38.487 -0.001 0.000 1.018 299 N HN 0.359 nan 8.380 nan 0.000 0.423 300 Y N 1.610 121.676 120.300 -0.389 0.000 2.181 300 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 300 Y C 2.245 177.905 175.900 -0.400 0.000 1.146 300 Y CA 1.056 58.852 58.100 -0.507 0.000 1.164 300 Y CB -0.351 37.479 38.460 -1.050 0.000 0.982 300 Y HN -0.199 nan 8.280 nan 0.000 0.515 301 V N 1.049 120.709 119.914 -0.424 0.000 2.490 301 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 301 V C 2.416 178.342 176.094 -0.280 0.000 1.061 301 V CA 2.175 64.252 62.300 -0.372 0.000 1.064 301 V CB -0.663 30.987 31.823 -0.289 0.000 0.670 301 V HN 0.379 nan 8.190 nan 0.000 0.461 302 K N 0.504 120.773 120.400 -0.219 0.000 2.103 302 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 302 K C 1.992 178.480 176.600 -0.188 0.000 1.048 302 K CA 1.690 57.881 56.287 -0.160 0.000 0.930 302 K CB -0.553 31.873 32.500 -0.123 0.000 0.716 302 K HN 0.521 nan 8.250 nan 0.000 0.444 303 G N 0.511 109.143 108.800 -0.279 0.000 2.559 303 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.216 303 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.216 303 G C 1.222 175.973 174.900 -0.248 0.000 1.126 303 G CA 0.286 45.224 45.100 -0.269 0.000 0.778 303 G HN 0.234 nan 8.290 nan 0.000 0.543 304 L N -0.969 120.101 121.223 -0.255 0.000 2.477 304 L HA 0.178 4.517 4.340 -0.000 0.000 0.220 304 L C 0.580 177.396 176.870 -0.090 0.000 1.106 304 L CA -0.348 54.384 54.840 -0.181 0.000 0.851 304 L CB -0.401 41.548 42.059 -0.183 0.000 0.994 304 L HN 0.072 nan 8.230 nan 0.000 0.462 308 K N 0.421 120.924 120.400 0.173 0.000 2.074 308 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 308 K C 1.866 178.580 176.600 0.190 0.000 1.048 308 K CA 2.364 58.753 56.287 0.170 0.000 0.926 308 K CB -0.093 32.455 32.500 0.079 0.000 0.713 308 K HN 0.680 nan 8.250 nan 0.000 0.444 309 S N 1.215 116.994 115.700 0.131 0.000 2.402 309 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 309 S C 1.516 176.182 174.600 0.111 0.000 1.021 309 S CA 1.328 59.583 58.200 0.092 0.000 0.974 309 S CB -0.167 63.063 63.200 0.049 0.000 0.800 309 S HN 0.159 nan 8.310 nan 0.000 0.484 310 D N 0.920 121.418 120.400 0.162 0.000 2.117 310 D HA 0.045 4.685 4.640 -0.000 0.000 0.198 310 D C 1.529 177.931 176.300 0.169 0.000 0.982 310 D CA 0.884 55.010 54.000 0.210 0.000 0.828 310 D CB -0.471 40.427 40.800 0.164 0.000 0.967 310 D HN 0.447 nan 8.370 nan 0.000 0.464 311 F N 1.527 121.560 119.950 0.139 0.000 2.171 311 F HA -0.084 4.442 4.527 -0.001 0.000 0.300 311 F C 2.365 178.219 175.800 0.090 0.000 1.090 311 F CA 1.050 59.115 58.000 0.108 0.000 1.293 311 F CB -0.040 39.002 39.000 0.070 0.000 1.013 311 F HN -0.140 nan 8.300 nan 0.000 0.486 312 K N -0.232 120.307 120.400 0.231 0.000 2.057 312 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 312 K C 2.222 178.871 176.600 0.083 0.000 1.049 312 K CA 1.287 57.652 56.287 0.130 0.000 0.931 312 K CB -0.242 32.307 32.500 0.081 0.000 0.714 312 K HN 0.157 nan 8.250 nan 0.000 0.440 313 R N 0.906 121.435 120.500 0.049 0.000 2.075 313 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 313 R C 2.217 178.555 176.300 0.064 0.000 1.126 313 R CA 1.296 57.367 56.100 -0.049 0.000 0.963 313 R CB -0.186 29.918 30.300 -0.325 0.000 0.858 313 R HN 0.174 nan 8.270 nan 0.000 0.435 314 A N 1.112 124.054 122.820 0.203 0.000 1.933 314 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 314 A C 2.130 179.792 177.584 0.129 0.000 1.175 314 A CA 1.327 53.494 52.037 0.217 0.000 0.628 314 A CB -0.473 18.579 19.000 0.086 0.000 0.814 314 A HN 0.370 nan 8.150 nan 0.000 0.444 315 I N -0.329 120.318 120.570 0.127 0.000 2.226 315 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 315 I C 2.582 178.755 176.117 0.093 0.000 1.100 315 I CA 1.484 62.848 61.300 0.106 0.000 1.374 315 I CB -0.203 37.858 38.000 0.103 0.000 1.057 315 I HN 0.222 nan 8.210 nan 0.000 0.413 316 S N -0.006 115.745 115.700 0.085 0.000 2.402 316 S HA -0.140 4.329 4.470 -0.000 0.000 0.229 316 S C 1.598 176.287 174.600 0.149 0.000 1.021 316 S CA 1.139 59.397 58.200 0.096 0.000 0.974 316 S CB -0.183 63.049 63.200 0.053 0.000 0.800 316 S HN 0.483 nan 8.310 nan 0.000 0.484 317 E N 0.498 120.745 120.200 0.078 0.000 2.481 317 E HA 0.306 4.656 4.350 -0.000 0.000 0.198 317 E C 1.843 178.400 176.600 -0.071 0.000 1.027 317 E CA 0.201 56.589 56.400 -0.021 0.000 0.900 317 E CB 0.116 29.829 29.700 0.022 0.000 0.993 317 E HN 0.426 nan 8.360 nan 0.000 0.482 318 A N 2.251 125.083 122.820 0.020 0.000 1.908 318 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 318 A C 2.076 179.619 177.584 -0.068 0.000 1.181 318 A CA 1.698 53.742 52.037 0.010 0.000 0.627 318 A CB -0.846 18.181 19.000 0.044 0.000 0.818 318 A HN 0.470 nan 8.150 nan 0.000 0.445 319 H N -0.350 118.605 119.070 -0.192 0.000 2.489 319 H HA 0.018 4.574 4.556 -0.000 0.000 0.293 319 H C 1.662 176.933 175.328 -0.095 0.000 1.066 319 H CA 1.390 57.197 56.048 -0.402 0.000 1.305 319 H CB -0.666 28.779 29.762 -0.529 0.000 1.386 319 H HN 0.459 nan 8.280 nan 0.000 0.551 320 L N 0.394 121.279 121.223 -0.563 0.000 2.291 320 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 320 L C 2.477 179.292 176.870 -0.091 0.000 1.120 320 L CA 0.111 54.751 54.840 -0.333 0.000 0.799 320 L CB -0.204 41.659 42.059 -0.327 0.000 0.925 320 L HN 0.180 nan 8.230 nan 0.000 0.446 321 I N -0.216 120.332 120.570 -0.037 0.000 2.252 321 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 321 I C 0.990 177.149 176.117 0.070 0.000 1.102 321 I CA 1.483 62.804 61.300 0.035 0.000 1.385 321 I CB -0.469 37.590 38.000 0.098 0.000 1.064 321 I HN 0.195 nan 8.210 nan 0.000 0.414 322 K N 0.616 121.095 120.400 0.133 0.000 2.827 322 K HA 0.269 4.589 4.320 -0.000 0.000 0.186 322 K C -2.045 174.738 176.600 0.304 0.000 1.093 322 K CA -1.288 55.106 56.287 0.178 0.000 0.993 322 K CB 1.649 34.257 32.500 0.180 0.000 1.199 322 K HN -0.051 nan 8.250 nan 0.000 0.598 323 P HA -0.058 nan 4.420 nan 0.000 0.226 323 P C 0.881 178.333 177.300 0.254 0.000 1.153 323 P CA 0.607 63.890 63.100 0.305 0.000 0.777 323 P CB 0.360 32.174 31.700 0.189 0.000 0.794 324 A N -1.080 121.831 122.820 0.151 0.000 2.238 324 A HA 0.079 4.399 4.320 -0.000 0.000 0.210 324 A C 1.393 178.996 177.584 0.032 0.000 1.179 324 A CA 0.064 52.154 52.037 0.088 0.000 0.827 324 A CB -0.432 18.606 19.000 0.063 0.000 0.856 324 A HN 0.076 nan 8.150 nan 0.000 0.488 325 R N -2.288 118.200 120.500 -0.021 0.000 2.652 325 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 325 R C -1.017 174.999 176.300 -0.475 0.000 1.162 325 R CA -0.175 55.836 56.100 -0.148 0.000 1.199 325 R CB 0.286 30.548 30.300 -0.064 0.000 1.166 325 R HN 0.281 nan 8.270 nan 0.000 0.597 326 Y N 0.890 120.931 120.300 -0.432 0.000 2.513 326 Y HA 0.094 4.643 4.550 -0.001 0.000 0.341 326 Y C -0.316 175.669 175.900 0.142 0.000 1.075 326 Y CA -0.382 57.541 58.100 -0.295 0.000 1.190 326 Y CB 0.541 38.917 38.460 -0.140 0.000 1.111 326 Y HN 0.685 nan 8.280 nan 0.000 0.644 327 T N -2.102 112.558 114.554 0.176 0.000 2.810 327 T HA 0.119 4.469 4.350 -0.000 0.000 0.277 327 T C 0.972 175.881 174.700 0.348 0.000 0.973 327 T CA -0.074 62.288 62.100 0.437 0.000 0.949 327 T CB 0.608 69.742 68.868 0.442 0.000 1.075 327 T HN 0.345 nan 8.240 nan 0.000 0.537 328 Y N 0.071 120.407 120.300 0.060 0.000 2.256 328 Y HA 0.067 4.616 4.550 -0.001 0.000 0.288 328 Y C 2.095 177.951 175.900 -0.074 0.000 1.155 328 Y CA 1.211 59.200 58.100 -0.184 0.000 1.203 328 Y CB -0.532 37.863 38.460 -0.109 0.000 0.980 328 Y HN 0.438 nan 8.280 nan 0.000 0.530 329 L N -0.778 120.537 121.223 0.153 0.000 2.627 329 L HA -0.058 4.282 4.340 -0.000 0.000 0.232 329 L C 0.633 177.447 176.870 -0.094 0.000 1.150 329 L CA 0.406 55.267 54.840 0.035 0.000 0.917 329 L CB -0.401 41.684 42.059 0.042 0.000 1.104 329 L HN 0.257 nan 8.230 nan 0.000 0.445 330 H N -1.535 117.470 119.070 -0.109 0.000 2.529 330 H HA 0.208 4.764 4.556 -0.000 0.000 0.277 330 H C -0.201 174.974 175.328 -0.254 0.000 1.004 330 H CA 0.009 55.943 56.048 -0.190 0.000 1.167 330 H CB 0.511 30.108 29.762 -0.274 0.000 1.445 330 H HN -0.059 nan 8.280 nan 0.000 0.554 331 V N 0.918 120.758 119.914 -0.123 0.000 2.444 331 V HA 0.063 4.183 4.120 -0.000 0.000 0.294 331 V C 1.057 177.114 176.094 -0.062 0.000 1.022 331 V CA -0.619 61.637 62.300 -0.074 0.000 0.850 331 V CB 1.975 33.758 31.823 -0.066 0.000 0.992 331 V HN 0.153 nan 8.190 nan 0.000 0.426 332 E N 3.809 123.979 120.200 -0.051 0.000 2.070 332 E HA -0.219 4.130 4.350 -0.000 0.000 0.197 332 E C 2.241 178.829 176.600 -0.021 0.000 1.004 332 E CA 2.177 58.549 56.400 -0.046 0.000 0.805 332 E CB -0.018 29.662 29.700 -0.033 0.000 0.744 332 E HN 0.500 nan 8.360 nan 0.000 0.451 333 K N 0.094 120.488 120.400 -0.010 0.000 2.063 333 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 333 K C 1.797 178.399 176.600 0.004 0.000 1.048 333 K CA 1.621 57.908 56.287 -0.000 0.000 0.928 333 K CB -0.803 31.700 32.500 0.006 0.000 0.713 333 K HN 0.375 nan 8.250 nan 0.000 0.442 334 N N 0.043 118.742 118.700 -0.002 0.000 2.309 334 N HA -0.038 4.701 4.740 -0.000 0.000 0.182 334 N C 1.849 177.374 175.510 0.025 0.000 1.018 334 N CA 1.463 54.532 53.050 0.032 0.000 0.876 334 N CB -0.810 37.709 38.487 0.053 0.000 0.972 334 N HN 0.408 nan 8.380 nan 0.000 0.434 335 C N 1.308 120.612 119.300 0.007 0.000 2.457 335 C HA -0.056 4.403 4.460 -0.000 0.000 0.278 335 C C 2.576 177.572 174.990 0.011 0.000 1.309 335 C CA 0.490 59.514 59.018 0.010 0.000 1.735 335 C CB -0.842 26.899 27.740 0.001 0.000 1.992 335 C HN 0.617 nan 8.230 nan 0.000 0.493 336 E N 0.817 121.020 120.200 0.006 0.000 2.072 336 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 336 E C 1.656 178.259 176.600 0.005 0.000 0.985 336 E CA 1.870 58.274 56.400 0.006 0.000 0.801 336 E CB -0.729 28.974 29.700 0.005 0.000 0.750 336 E HN 0.482 nan 8.360 nan 0.000 0.452 337 T N 1.065 115.622 114.554 0.005 0.000 2.746 337 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 337 T C 2.056 176.747 174.700 -0.015 0.000 1.039 337 T CA 1.503 63.602 62.100 -0.001 0.000 1.142 337 T CB -0.336 68.537 68.868 0.010 0.000 0.866 337 T HN 0.419 nan 8.240 nan 0.000 0.444 338 A N 1.730 124.544 122.820 -0.011 0.000 1.902 338 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 338 A C 2.256 179.836 177.584 -0.007 0.000 1.181 338 A CA 1.503 53.526 52.037 -0.022 0.000 0.623 338 A CB -0.401 18.596 19.000 -0.006 0.000 0.818 338 A HN 0.444 nan 8.150 nan 0.000 0.443 339 K N -0.396 120.010 120.400 0.010 0.000 2.148 339 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 339 K C 1.865 178.468 176.600 0.006 0.000 1.050 339 K CA 1.409 57.708 56.287 0.020 0.000 0.942 339 K CB -0.129 32.386 32.500 0.025 0.000 0.724 339 K HN 0.626 nan 8.250 nan 0.000 0.446 340 E N 0.750 120.948 120.200 -0.004 0.000 2.150 340 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 340 E C 1.957 178.545 176.600 -0.021 0.000 0.985 340 E CA 0.703 57.097 56.400 -0.010 0.000 0.814 340 E CB 0.052 29.746 29.700 -0.010 0.000 0.752 340 E HN 0.226 nan 8.360 nan 0.000 0.466 341 I N 0.762 121.312 120.570 -0.034 0.000 2.252 341 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 341 I C 2.301 178.390 176.117 -0.047 0.000 1.102 341 I CA 0.989 62.255 61.300 -0.058 0.000 1.385 341 I CB -0.478 37.462 38.000 -0.100 0.000 1.064 341 I HN 0.034 nan 8.210 nan 0.000 0.414 342 V N 0.847 120.741 119.914 -0.033 0.000 2.626 342 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 342 V C 1.882 177.967 176.094 -0.014 0.000 1.067 342 V CA 1.648 63.933 62.300 -0.025 0.000 1.081 342 V CB -0.623 31.205 31.823 0.008 0.000 0.686 342 V HN 0.358 nan 8.190 nan 0.000 0.468 343 D N -0.865 119.530 120.400 -0.008 0.000 2.305 343 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 343 D C 2.098 178.390 176.300 -0.013 0.000 0.974 343 D CA 1.165 55.161 54.000 -0.006 0.000 0.871 343 D CB 0.407 41.207 40.800 -0.001 0.000 0.947 343 D HN 0.401 nan 8.370 nan 0.000 0.516 344 T N -0.273 114.270 114.554 -0.018 0.000 3.087 344 T HA -0.023 4.327 4.350 -0.000 0.000 0.237 344 T C 0.365 175.052 174.700 -0.021 0.000 0.990 344 T CA -0.286 61.802 62.100 -0.019 0.000 1.160 344 T CB 0.205 69.061 68.868 -0.020 0.000 0.923 344 T HN -0.000 nan 8.240 nan 0.000 0.442 345 D N 1.776 122.162 120.400 -0.022 0.000 2.629 345 D HA -0.046 4.594 4.640 -0.000 0.000 0.228 345 D C 1.285 177.574 176.300 -0.018 0.000 1.127 345 D CA 0.546 54.541 54.000 -0.009 0.000 0.855 345 D CB 0.862 41.674 40.800 0.019 0.000 1.180 345 D HN 0.076 nan 8.370 nan 0.000 0.484 346 E N 2.913 123.100 120.200 -0.022 0.000 2.047 346 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 346 E C 2.035 178.575 176.600 -0.100 0.000 0.987 346 E CA 1.421 57.791 56.400 -0.051 0.000 0.799 346 E CB -0.337 29.335 29.700 -0.046 0.000 0.752 346 E HN 0.670 nan 8.360 nan 0.000 0.449 347 I N 0.341 120.824 120.570 -0.145 0.000 2.179 347 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 347 I C 2.708 178.656 176.117 -0.282 0.000 1.088 347 I CA 1.376 62.473 61.300 -0.337 0.000 1.357 347 I CB -0.261 37.311 38.000 -0.714 0.000 1.051 347 I HN 0.245 nan 8.210 nan 0.000 0.409 348 L N 0.339 121.473 121.223 -0.149 0.000 2.083 348 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 348 L C 3.260 180.073 176.870 -0.096 0.000 1.083 348 L CA 1.528 56.300 54.840 -0.113 0.000 0.752 348 L CB -0.913 41.118 42.059 -0.046 0.000 0.899 348 L HN 0.247 nan 8.230 nan 0.000 0.433 349 R N 0.357 120.811 120.500 -0.077 0.000 2.127 349 R HA -0.214 4.125 4.340 -0.000 0.000 0.238 349 R C 1.787 178.046 176.300 -0.069 0.000 1.134 349 R CA 2.004 58.069 56.100 -0.059 0.000 0.975 349 R CB -1.593 28.679 30.300 -0.047 0.000 0.865 349 R HN 0.476 nan 8.270 nan 0.000 0.447 350 N N 1.013 119.655 118.700 -0.097 0.000 2.148 350 N HA -0.034 4.705 4.740 -0.000 0.000 0.186 350 N C 1.649 177.101 175.510 -0.098 0.000 1.031 350 N CA 1.701 54.693 53.050 -0.098 0.000 0.848 350 N CB -0.101 38.312 38.487 -0.123 0.000 1.005 350 N HN 0.604 nan 8.380 nan 0.000 0.427 351 I N -1.728 118.768 120.570 -0.124 0.000 3.735 351 I HA 0.285 4.455 4.170 -0.000 0.000 0.310 351 I C -0.569 175.502 176.117 -0.077 0.000 1.270 351 I CA 0.072 61.309 61.300 -0.106 0.000 1.207 351 I CB -0.040 37.892 38.000 -0.113 0.000 1.013 351 I HN -0.079 nan 8.210 nan 0.000 0.452 352 L N 0.502 121.687 121.223 -0.063 0.000 2.393 352 L HA 0.640 4.980 4.340 -0.000 0.000 0.260 352 L C -0.423 176.440 176.870 -0.011 0.000 1.002 352 L CA -0.874 53.952 54.840 -0.024 0.000 0.818 352 L CB 2.574 44.616 42.059 -0.029 0.000 1.369 352 L HN -0.155 nan 8.230 nan 0.000 0.412 353 V N 0.000 119.922 119.914 0.014 0.000 2.409 353 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 353 V CA 0.000 62.306 62.300 0.010 0.000 1.235 353 V CB 0.000 31.825 31.823 0.003 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556